data_36771 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36771 _Entry.Title ; NMR solution structure of termini-truncated oxidized cytochrome c552 from Thioalkalivibrio paradoxus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-07-05 _Entry.Accession_date 2025-07-22 _Entry.Last_release_date 2025-07-22 _Entry.Original_release_date 2025-07-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 V. Britikov V. V. . . 36771 2 E. Britikova E. V. . . 36771 3 T. Rakitina T. V. . . 36771 4 N. Dergousova N. I. . . 36771 5 T. Tikhonova T. V. . . 36771 6 V. Popov V. O. . . 36771 7 E. Bocharov E. V. . . 36771 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ELECTRON TRANSPORT' . 36771 'class I cytochrome c' . 36771 'cytochrome c552' . 36771 hemeprotein . 36771 periplasmic . 36771 'thiocyanate dehydrogenase electron acceptor' . 36771 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36771 spectral_peak_list 2 36771 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 407 36771 '15N chemical shifts' 109 36771 '1H chemical shifts' 668 36771 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-02-06 . original BMRB . 36771 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9VR0 'BMRB Entry Tracking System' 36771 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36771 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR solution structure of termini-truncated oxidized cytochrome c552 from Thioalkalivibrio paradoxus ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 V. Britikov V. V. . . 36771 1 2 E. Britikova E. V. . . 36771 1 3 T. Rakitina T. V. . . 36771 1 4 N. Dergousova N. I. . . 36771 1 5 T. Tikhonova T. V. . . 36771 1 6 V. Popov V. O. . . 36771 1 7 E. Bocharov E. V. . . 36771 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36771 _Assembly.ID 1 _Assembly.Name 'Cytochrome c552' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass 14390.595 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36771 1 2 entity_HEC 2 $entity_HEC B A yes . . . . . . 36771 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent sing . 1 entity_1 1 CYS 36 36 SG . 2 entity_HEC 2 HEC 1 1 CAB . . A 55 CYS SG . . A 201 HEC CAB 36771 1 2 covalent sing . 1 entity_1 1 CYS 39 39 SG . 2 entity_HEC 2 HEC 1 1 CAC . . A 58 CYS SG . . A 201 HEC CAC 36771 1 3 'metal coordination' sing . 1 entity_1 1 HIS 40 40 NE2 . 2 entity_HEC 2 HEC 1 1 FE . . A 59 HIS NE2 . . A 201 HEC FE 36771 1 4 'metal coordination' sing . 1 entity_1 1 MET 84 84 SD . 2 entity_HEC 2 HEC 1 1 FE . . A 103 MET SD . . A 201 HEC FE 36771 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 . CYS 36 36 HG A 55 CYS HG 36771 1 2 . 1 . CYS 39 39 HG A 58 CYS HG 36771 1 3 . 1 . HIS 40 40 HE2 A 59 HIS HE2 36771 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 MET 1 . A 20 MET . start . . 36771 1 . 1 1 10 ALA 10 . A 29 ALA . middle . . 36771 1 . 1 1 100 VAL 100 . A 119 VAL . middle . . 36771 1 . 1 1 101 ASN 101 . A 120 ASN . middle . . 36771 1 . 1 1 102 PHE 102 . A 121 PHE . middle . . 36771 1 . 1 1 103 MET 103 . A 122 MET . middle . . 36771 1 . 1 1 104 ARG 104 . A 123 ARG . middle . . 36771 1 . 1 1 105 ASP 105 . A 124 ASP . middle . . 36771 1 . 1 1 106 ARG 106 . A 125 ARG . middle . . 36771 1 . 1 1 107 ALA 107 . A 126 ALA . middle . . 36771 1 . 1 1 108 GLN 108 . A 127 GLN . middle . . 36771 1 . 1 1 109 GLY 109 . A 128 GLY . middle no . 36771 1 . 1 1 11 GLU 11 . A 30 GLU . middle . . 36771 1 . 1 1 110 ALA 110 . A 129 ALA . middle . . 36771 1 . 1 1 111 ALA 111 . A 130 ALA . middle . . 36771 1 . 1 1 112 LEU 112 . A 131 LEU . middle . . 36771 1 . 1 1 113 ALA 113 . A 132 ALA . middle . . 36771 1 . 1 1 114 GLY 114 . A 133 GLY . middle no . 36771 1 . 1 1 115 THR 115 . A 134 THR . middle . . 36771 1 . 1 1 116 ASN 116 . A 135 ASN . middle . . 36771 1 . 1 1 117 GLY 117 . A 136 GLY . middle no . 36771 1 . 1 1 118 LEU 118 . A 137 LEU . middle . . 36771 1 . 1 1 119 GLU 119 . A 138 GLU . middle . . 36771 1 . 1 1 12 ILE 12 . A 31 ILE . middle . . 36771 1 . 1 1 120 HIS 120 . A 139 HIS . middle . . 36771 1 . 1 1 121 HIS 121 . A 140 HIS . middle . . 36771 1 . 1 1 122 HIS 122 . A 141 HIS . middle . . 36771 1 . 1 1 123 HIS 123 . A 142 HIS . middle . . 36771 1 . 1 1 124 HIS 124 . A 143 HIS . middle . . 36771 1 . 1 1 125 HIS 125 . A 144 HIS . end . . 36771 1 . 1 1 13 HIS 13 . A 32 HIS . middle . . 36771 1 . 1 1 14 ARG 14 . A 33 ARG . middle . . 36771 1 . 1 1 15 GLU 15 . A 34 GLU . middle . . 36771 1 . 1 1 16 ASN 16 . A 35 ASN . middle . . 36771 1 . 1 1 17 PRO 17 . A 36 PRO . middle no . 36771 1 . 1 1 18 ILE 18 . A 37 ILE . middle . . 36771 1 . 1 1 19 PRO 19 . A 38 PRO . middle no . 36771 1 . 1 1 2 GLY 2 . A 21 GLY . middle no . 36771 1 . 1 1 20 PRO 20 . A 39 PRO . middle no . 36771 1 . 1 1 21 ASP 21 . A 40 ASP . middle . . 36771 1 . 1 1 22 ALA 22 . A 41 ALA . middle . . 36771 1 . 1 1 23 ARG 23 . A 42 ARG . middle . . 36771 1 . 1 1 24 SER 24 . A 43 SER . middle . . 36771 1 . 1 1 25 LEU 25 . A 44 LEU . middle . . 36771 1 . 1 1 26 ASP 26 . A 45 ASP . middle . . 36771 1 . 1 1 27 GLN 27 . A 46 GLN . middle . . 36771 1 . 1 1 28 GLY 28 . A 47 GLY . middle no . 36771 1 . 1 1 29 GLY 29 . A 48 GLY . middle no . 36771 1 . 1 1 3 SER 3 . A 22 SER . middle . . 36771 1 . 1 1 30 VAL 30 . A 49 VAL . middle . . 36771 1 . 1 1 31 LEU 31 . A 50 LEU . middle . . 36771 1 . 1 1 32 TYR 32 . A 51 TYR . middle . . 36771 1 . 1 1 33 ALA 33 . A 52 ALA . middle . . 36771 1 . 1 1 34 GLU 34 . A 53 GLU . middle . . 36771 1 . 1 1 35 HIS 35 . A 54 HIS . middle . . 36771 1 . 1 1 36 CYS 36 . A 55 CYS . middle . . 36771 1 . 1 1 37 VAL 37 . A 56 VAL . middle . . 36771 1 . 1 1 38 ARG 38 . A 57 ARG . middle . . 36771 1 . 1 1 39 CYS 39 . A 58 CYS . middle . . 36771 1 . 1 1 4 GLY 4 . A 23 GLY . middle no . 36771 1 . 1 1 40 HIS 40 . A 59 HIS . middle . . 36771 1 . 1 1 41 GLY 41 . A 60 GLY . middle no . 36771 1 . 1 1 42 GLU 42 . A 61 GLU . middle . . 36771 1 . 1 1 43 THR 43 . A 62 THR . middle . . 36771 1 . 1 1 44 LEU 44 . A 63 LEU . middle . . 36771 1 . 1 1 45 ARG 45 . A 64 ARG . middle . . 36771 1 . 1 1 46 GLY 46 . A 65 GLY . middle no . 36771 1 . 1 1 47 ASP 47 . A 66 ASP . middle . . 36771 1 . 1 1 48 GLY 48 . A 67 GLY . middle no . 36771 1 . 1 1 49 PRO 49 . A 68 PRO . middle no . 36771 1 . 1 1 5 TRP 5 . A 24 TRP . middle . . 36771 1 . 1 1 50 ASP 50 . A 69 ASP . middle . . 36771 1 . 1 1 51 ALA 51 . A 70 ALA . middle . . 36771 1 . 1 1 52 HIS 52 . A 71 HIS . middle . . 36771 1 . 1 1 53 ASP 53 . A 72 ASP . middle . . 36771 1 . 1 1 54 LEU 54 . A 73 LEU . middle . . 36771 1 . 1 1 55 ASP 55 . A 74 ASP . middle . . 36771 1 . 1 1 56 PRO 56 . A 75 PRO . middle no . 36771 1 . 1 1 57 PRO 57 . A 76 PRO . middle no . 36771 1 . 1 1 58 VAL 58 . A 77 VAL . middle . . 36771 1 . 1 1 59 ALA 59 . A 78 ALA . middle . . 36771 1 . 1 1 6 GLU 6 . A 25 GLU . middle . . 36771 1 . 1 1 60 ASP 60 . A 79 ASP . middle . . 36771 1 . 1 1 61 LEU 61 . A 80 LEU . middle . . 36771 1 . 1 1 62 VAL 62 . A 81 VAL . middle . . 36771 1 . 1 1 63 GLU 63 . A 82 GLU . middle . . 36771 1 . 1 1 64 HIS 64 . A 83 HIS . middle . . 36771 1 . 1 1 65 ALA 65 . A 84 ALA . middle . . 36771 1 . 1 1 66 PRO 66 . A 85 PRO . middle no . 36771 1 . 1 1 67 HIS 67 . A 86 HIS . middle . . 36771 1 . 1 1 68 HIS 68 . A 87 HIS . middle . . 36771 1 . 1 1 69 SER 69 . A 88 SER . middle . . 36771 1 . 1 1 7 VAL 7 . A 26 VAL . middle . . 36771 1 . 1 1 70 ASP 70 . A 89 ASP . middle . . 36771 1 . 1 1 71 GLY 71 . A 90 GLY . middle no . 36771 1 . 1 1 72 ASP 72 . A 91 ASP . middle . . 36771 1 . 1 1 73 LEU 73 . A 92 LEU . middle . . 36771 1 . 1 1 74 ALA 74 . A 93 ALA . middle . . 36771 1 . 1 1 75 TYR 75 . A 94 TYR . middle . . 36771 1 . 1 1 76 ARG 76 . A 95 ARG . middle . . 36771 1 . 1 1 77 VAL 77 . A 96 VAL . middle . . 36771 1 . 1 1 78 ARG 78 . A 97 ARG . middle . . 36771 1 . 1 1 79 ILE 79 . A 98 ILE . middle . . 36771 1 . 1 1 8 PRO 8 . A 27 PRO . middle no . 36771 1 . 1 1 80 GLY 80 . A 99 GLY . middle no . 36771 1 . 1 1 81 ARG 81 . A 100 ARG . middle . . 36771 1 . 1 1 82 GLY 82 . A 101 GLY . middle no . 36771 1 . 1 1 83 PRO 83 . A 102 PRO . middle no . 36771 1 . 1 1 84 MET 84 . A 103 MET . middle . . 36771 1 . 1 1 85 PRO 85 . A 104 PRO . middle no . 36771 1 . 1 1 86 GLY 86 . A 105 GLY . middle no . 36771 1 . 1 1 87 PHE 87 . A 106 PHE . middle . . 36771 1 . 1 1 88 GLY 88 . A 107 GLY . middle no . 36771 1 . 1 1 89 ASP 89 . A 108 ASP . middle . . 36771 1 . 1 1 9 GLU 9 . A 28 GLU . middle . . 36771 1 . 1 1 90 ALA 90 . A 109 ALA . middle . . 36771 1 . 1 1 91 LEU 91 . A 110 LEU . middle . . 36771 1 . 1 1 92 ASP 92 . A 111 ASP . middle . . 36771 1 . 1 1 93 GLU 93 . A 112 GLU . middle . . 36771 1 . 1 1 94 ARG 94 . A 113 ARG . middle . . 36771 1 . 1 1 95 ASP 95 . A 114 ASP . middle . . 36771 1 . 1 1 96 ILE 96 . A 115 ILE . middle . . 36771 1 . 1 1 97 TRP 97 . A 116 TRP . middle . . 36771 1 . 1 1 98 ASP 98 . A 117 ASP . middle . . 36771 1 . 1 1 99 LEU 99 . A 118 LEU . middle . . 36771 1 . 2 2 1 HEC 1 . A 201 HEC . . . . 36771 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36771 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Cytochrome c552' _Entity.Type polymer _Entity.Polymer_common_type protein _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSGWEVPEAEIHRENPIPP DARSLDQGGVLYAEHCVRCH GETLRGDGPDAHDLDPPVAD LVEHAPHHSDGDLAYRVRIG RGPMPGFGDALDERDIWDLV NFMRDRAQGAALAGTNGLEH HHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13772.092 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 20 MET . 36771 1 2 21 GLY . 36771 1 3 22 SER . 36771 1 4 23 GLY . 36771 1 5 24 TRP . 36771 1 6 25 GLU . 36771 1 7 26 VAL . 36771 1 8 27 PRO . 36771 1 9 28 GLU . 36771 1 10 29 ALA . 36771 1 11 30 GLU . 36771 1 12 31 ILE . 36771 1 13 32 HIS . 36771 1 14 33 ARG . 36771 1 15 34 GLU . 36771 1 16 35 ASN . 36771 1 17 36 PRO . 36771 1 18 37 ILE . 36771 1 19 38 PRO . 36771 1 20 39 PRO . 36771 1 21 40 ASP . 36771 1 22 41 ALA . 36771 1 23 42 ARG . 36771 1 24 43 SER . 36771 1 25 44 LEU . 36771 1 26 45 ASP . 36771 1 27 46 GLN . 36771 1 28 47 GLY . 36771 1 29 48 GLY . 36771 1 30 49 VAL . 36771 1 31 50 LEU . 36771 1 32 51 TYR . 36771 1 33 52 ALA . 36771 1 34 53 GLU . 36771 1 35 54 HIS . 36771 1 36 55 CYS . 36771 1 37 56 VAL . 36771 1 38 57 ARG . 36771 1 39 58 CYS . 36771 1 40 59 HIS . 36771 1 41 60 GLY . 36771 1 42 61 GLU . 36771 1 43 62 THR . 36771 1 44 63 LEU . 36771 1 45 64 ARG . 36771 1 46 65 GLY . 36771 1 47 66 ASP . 36771 1 48 67 GLY . 36771 1 49 68 PRO . 36771 1 50 69 ASP . 36771 1 51 70 ALA . 36771 1 52 71 HIS . 36771 1 53 72 ASP . 36771 1 54 73 LEU . 36771 1 55 74 ASP . 36771 1 56 75 PRO . 36771 1 57 76 PRO . 36771 1 58 77 VAL . 36771 1 59 78 ALA . 36771 1 60 79 ASP . 36771 1 61 80 LEU . 36771 1 62 81 VAL . 36771 1 63 82 GLU . 36771 1 64 83 HIS . 36771 1 65 84 ALA . 36771 1 66 85 PRO . 36771 1 67 86 HIS . 36771 1 68 87 HIS . 36771 1 69 88 SER . 36771 1 70 89 ASP . 36771 1 71 90 GLY . 36771 1 72 91 ASP . 36771 1 73 92 LEU . 36771 1 74 93 ALA . 36771 1 75 94 TYR . 36771 1 76 95 ARG . 36771 1 77 96 VAL . 36771 1 78 97 ARG . 36771 1 79 98 ILE . 36771 1 80 99 GLY . 36771 1 81 100 ARG . 36771 1 82 101 GLY . 36771 1 83 102 PRO . 36771 1 84 103 MET . 36771 1 85 104 PRO . 36771 1 86 105 GLY . 36771 1 87 106 PHE . 36771 1 88 107 GLY . 36771 1 89 108 ASP . 36771 1 90 109 ALA . 36771 1 91 110 LEU . 36771 1 92 111 ASP . 36771 1 93 112 GLU . 36771 1 94 113 ARG . 36771 1 95 114 ASP . 36771 1 96 115 ILE . 36771 1 97 116 TRP . 36771 1 98 117 ASP . 36771 1 99 118 LEU . 36771 1 100 119 VAL . 36771 1 101 120 ASN . 36771 1 102 121 PHE . 36771 1 103 122 MET . 36771 1 104 123 ARG . 36771 1 105 124 ASP . 36771 1 106 125 ARG . 36771 1 107 126 ALA . 36771 1 108 127 GLN . 36771 1 109 128 GLY . 36771 1 110 129 ALA . 36771 1 111 130 ALA . 36771 1 112 131 LEU . 36771 1 113 132 ALA . 36771 1 114 133 GLY . 36771 1 115 134 THR . 36771 1 116 135 ASN . 36771 1 117 136 GLY . 36771 1 118 137 LEU . 36771 1 119 138 GLU . 36771 1 120 139 HIS . 36771 1 121 140 HIS . 36771 1 122 141 HIS . 36771 1 123 142 HIS . 36771 1 124 143 HIS . 36771 1 125 144 HIS . 36771 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 36771 1 . GLY 2 2 36771 1 . SER 3 3 36771 1 . GLY 4 4 36771 1 . TRP 5 5 36771 1 . GLU 6 6 36771 1 . VAL 7 7 36771 1 . PRO 8 8 36771 1 . GLU 9 9 36771 1 . ALA 10 10 36771 1 . GLU 11 11 36771 1 . ILE 12 12 36771 1 . HIS 13 13 36771 1 . ARG 14 14 36771 1 . GLU 15 15 36771 1 . ASN 16 16 36771 1 . PRO 17 17 36771 1 . ILE 18 18 36771 1 . PRO 19 19 36771 1 . PRO 20 20 36771 1 . ASP 21 21 36771 1 . ALA 22 22 36771 1 . ARG 23 23 36771 1 . SER 24 24 36771 1 . LEU 25 25 36771 1 . ASP 26 26 36771 1 . GLN 27 27 36771 1 . GLY 28 28 36771 1 . GLY 29 29 36771 1 . VAL 30 30 36771 1 . LEU 31 31 36771 1 . TYR 32 32 36771 1 . ALA 33 33 36771 1 . GLU 34 34 36771 1 . HIS 35 35 36771 1 . CYS 36 36 36771 1 . VAL 37 37 36771 1 . ARG 38 38 36771 1 . CYS 39 39 36771 1 . HIS 40 40 36771 1 . GLY 41 41 36771 1 . GLU 42 42 36771 1 . THR 43 43 36771 1 . LEU 44 44 36771 1 . ARG 45 45 36771 1 . GLY 46 46 36771 1 . ASP 47 47 36771 1 . GLY 48 48 36771 1 . PRO 49 49 36771 1 . ASP 50 50 36771 1 . ALA 51 51 36771 1 . HIS 52 52 36771 1 . ASP 53 53 36771 1 . LEU 54 54 36771 1 . ASP 55 55 36771 1 . PRO 56 56 36771 1 . PRO 57 57 36771 1 . VAL 58 58 36771 1 . ALA 59 59 36771 1 . ASP 60 60 36771 1 . LEU 61 61 36771 1 . VAL 62 62 36771 1 . GLU 63 63 36771 1 . HIS 64 64 36771 1 . ALA 65 65 36771 1 . PRO 66 66 36771 1 . HIS 67 67 36771 1 . HIS 68 68 36771 1 . SER 69 69 36771 1 . ASP 70 70 36771 1 . GLY 71 71 36771 1 . ASP 72 72 36771 1 . LEU 73 73 36771 1 . ALA 74 74 36771 1 . TYR 75 75 36771 1 . ARG 76 76 36771 1 . VAL 77 77 36771 1 . ARG 78 78 36771 1 . ILE 79 79 36771 1 . GLY 80 80 36771 1 . ARG 81 81 36771 1 . GLY 82 82 36771 1 . PRO 83 83 36771 1 . MET 84 84 36771 1 . PRO 85 85 36771 1 . GLY 86 86 36771 1 . PHE 87 87 36771 1 . GLY 88 88 36771 1 . ASP 89 89 36771 1 . ALA 90 90 36771 1 . LEU 91 91 36771 1 . ASP 92 92 36771 1 . GLU 93 93 36771 1 . ARG 94 94 36771 1 . ASP 95 95 36771 1 . ILE 96 96 36771 1 . TRP 97 97 36771 1 . ASP 98 98 36771 1 . LEU 99 99 36771 1 . VAL 100 100 36771 1 . ASN 101 101 36771 1 . PHE 102 102 36771 1 . MET 103 103 36771 1 . ARG 104 104 36771 1 . ASP 105 105 36771 1 . ARG 106 106 36771 1 . ALA 107 107 36771 1 . GLN 108 108 36771 1 . GLY 109 109 36771 1 . ALA 110 110 36771 1 . ALA 111 111 36771 1 . LEU 112 112 36771 1 . ALA 113 113 36771 1 . GLY 114 114 36771 1 . THR 115 115 36771 1 . ASN 116 116 36771 1 . GLY 117 117 36771 1 . LEU 118 118 36771 1 . GLU 119 119 36771 1 . HIS 120 120 36771 1 . HIS 121 121 36771 1 . HIS 122 122 36771 1 . HIS 123 123 36771 1 . HIS 124 124 36771 1 . HIS 125 125 36771 1 stop_ save_ save_entity_HEC _Entity.Sf_category entity _Entity.Sf_framecode entity_HEC _Entity.Entry_ID 36771 _Entity.ID 2 _Entity.BMRB_code HEC _Entity.Name 'HEME C' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 618.503 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 201 HEC $chem_comp_HEC 36771 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 36771 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 713585 organism . 'Thioalkalivibrio paradoxus ARh 1' 'Thioalkalivibrio paradoxus ARh 1' . . Bacteria Pseudomonadati Thioalkalivibrio paradoxus . . . . . . . . . . . WP_006748979.1 . 36771 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 36771 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 Escherichia coli . . . . . . . . . . 36771 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 36771 _Chem_comp.ID HEC _Chem_comp.Provenance PDB _Chem_comp.Name 'HEME C' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEC _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all 77 _Chem_comp.Number_atoms_nh 43 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 36771 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36771 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 36771 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 36771 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 36771 HEC ; InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; ; InChI InChI 1.03 36771 HEC O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 36771 HEC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; {3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron ; 'SYSTEMATIC NAME' ACDLabs 10.04 36771 HEC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID FE FE FE FE . FE . . N 0 . . . 0 N N . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 36771 HEC CHA CHA CHA CHA . C . . N 0 . . . 1 N N . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 36771 HEC CHB CHB CHB CHB . C . . N 0 . . . 1 N N . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 36771 HEC CHC CHC CHC CHC . C . . N 0 . . . 1 N N . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 36771 HEC CHD CHD CHD CHD . C . . N 0 . . . 1 N N . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 36771 HEC NA NA NA 'N A' . N . . N 0 . . . 1 Y N . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 36771 HEC C1A C1A C1A C1A . C . . N 0 . . . 1 Y N . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 36771 HEC C2A C2A C2A C2A . C . . N 0 . . . 1 Y N . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 36771 HEC C3A C3A C3A C3A . C . . N 0 . . . 1 Y N . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 36771 HEC C4A C4A C4A C4A . C . . N 0 . . . 1 Y N . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 36771 HEC CMA CMA CMA CMA . C . . N 0 . . . 1 N N . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 36771 HEC CAA CAA CAA CAA . C . . N 0 . . . 1 N N . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 36771 HEC CBA CBA CBA CBA . C . . N 0 . . . 1 N N . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 36771 HEC CGA CGA CGA CGA . C . . N 0 . . . 1 N N . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 36771 HEC O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 36771 HEC O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 36771 HEC NB NB NB 'N B' . N . . N 0 . . . 1 Y N . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 36771 HEC C1B C1B C1B C1B . C . . N 0 . . . 1 Y N . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 36771 HEC C2B C2B C2B C2B . C . . N 0 . . . 1 Y N . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 36771 HEC C3B C3B C3B C3B . C . . N 0 . . . 1 Y N . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 36771 HEC C4B C4B C4B C4B . C . . N 0 . . . 1 Y N . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 36771 HEC CMB CMB CMB CMB . C . . N 0 . . . 1 N N . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 36771 HEC CAB CAB CAB CAB . C . . N 0 . . . 1 N N . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 36771 HEC CBB CBB CBB CBB . C . . N 0 . . . 1 N N . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 36771 HEC NC NC NC 'N C' . N . . N 0 . . . 1 Y N . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 36771 HEC C1C C1C C1C C1C . C . . N 0 . . . 1 Y N . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 36771 HEC C2C C2C C2C C2C . C . . N 0 . . . 1 Y N . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 36771 HEC C3C C3C C3C C3C . C . . N 0 . . . 1 Y N . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 36771 HEC C4C C4C C4C C4C . C . . N 0 . . . 1 Y N . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 36771 HEC CMC CMC CMC CMC . C . . N 0 . . . 1 N N . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 36771 HEC CAC CAC CAC CAC . C . . N 0 . . . 1 N N . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 36771 HEC CBC CBC CBC CBC . C . . N 0 . . . 1 N N . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 36771 HEC ND ND ND 'N D' . N . . N 0 . . . 1 Y N . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 36771 HEC C1D C1D C1D C1D . C . . N 0 . . . 1 Y N . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 36771 HEC C2D C2D C2D C2D . C . . N 0 . . . 1 Y N . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 36771 HEC C3D C3D C3D C3D . C . . N 0 . . . 1 Y N . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 36771 HEC C4D C4D C4D C4D . C . . N 0 . . . 1 Y N . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 36771 HEC CMD CMD CMD CMD . C . . N 0 . . . 1 N N . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 36771 HEC CAD CAD CAD CAD . C . . N 0 . . . 1 N N . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 36771 HEC CBD CBD CBD CBD . C . . N 0 . . . 1 N N . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 36771 HEC CGD CGD CGD CGD . C . . N 0 . . . 1 N N . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 36771 HEC O1D O1D O1D O1D . O . . N 0 . . . 1 N N . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 36771 HEC O2D O2D O2D O2D . O . . N 0 . . . 1 N N . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 36771 HEC HHA HHA HHA HHA . H . . N 0 . . . 1 N N . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 36771 HEC HHB HHB HHB HHB . H . . N 0 . . . 1 N N . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 36771 HEC HHC HHC HHC HHC . H . . N 0 . . . 1 N N . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 36771 HEC HHD HHD HHD HHD . H . . N 0 . . . 1 N N . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 36771 HEC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 N N . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 36771 HEC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 N N . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 36771 HEC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 N N . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 36771 HEC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 N N . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 36771 HEC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 N N . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 36771 HEC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 N N . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 36771 HEC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 N N . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 36771 HEC H2A H2A H2A H2A . H . . N 0 . . . 1 N N . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 36771 HEC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 N N . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 36771 HEC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 N N . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 36771 HEC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 N N . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 36771 HEC HAB HAB HAB HAB . H . . N 0 . . . 1 N N . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 36771 HEC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 N N . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 36771 HEC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 N N . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 36771 HEC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 N N . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 36771 HEC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 N N . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 36771 HEC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 N N . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 36771 HEC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 N N . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 36771 HEC HAC HAC HAC HAC . H . . N 0 . . . 1 N N . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 36771 HEC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 N N . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 36771 HEC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 N N . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 36771 HEC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 N N . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 36771 HEC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 N N . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 36771 HEC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 N N . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 36771 HEC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 N N . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 36771 HEC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 N N . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 36771 HEC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 N N . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 36771 HEC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 N N . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 36771 HEC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 N N . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 36771 HEC H2D H2D H2D H2D . H . . N 0 . . . 1 N N . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 36771 HEC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING FE NA N N 1 . 36771 HEC 2 . SING FE NB N N 2 . 36771 HEC 3 . SING FE NC N N 3 . 36771 HEC 4 . SING FE ND N N 4 . 36771 HEC 5 . DOUB CHA C1A N N 5 . 36771 HEC 6 . SING CHA C4D N N 6 . 36771 HEC 7 . SING CHA HHA N N 7 . 36771 HEC 8 . DOUB CHB C4A N N 8 . 36771 HEC 9 . SING CHB C1B N N 9 . 36771 HEC 10 . SING CHB HHB N N 10 . 36771 HEC 11 . DOUB CHC C4B N N 11 . 36771 HEC 12 . SING CHC C1C N N 12 . 36771 HEC 13 . SING CHC HHC N N 13 . 36771 HEC 14 . DOUB CHD C4C N N 14 . 36771 HEC 15 . SING CHD C1D N N 15 . 36771 HEC 16 . SING CHD HHD N N 16 . 36771 HEC 17 . SING NA C1A Y N 17 . 36771 HEC 18 . SING NA C4A Y N 18 . 36771 HEC 19 . SING C1A C2A Y N 19 . 36771 HEC 20 . DOUB C2A C3A Y N 20 . 36771 HEC 21 . SING C2A CAA N N 21 . 36771 HEC 22 . SING C3A C4A Y N 22 . 36771 HEC 23 . SING C3A CMA N N 23 . 36771 HEC 24 . SING CMA HMA1 N N 24 . 36771 HEC 25 . SING CMA HMA2 N N 25 . 36771 HEC 26 . SING CMA HMA3 N N 26 . 36771 HEC 27 . SING CAA CBA N N 27 . 36771 HEC 28 . SING CAA HAA1 N N 28 . 36771 HEC 29 . SING CAA HAA2 N N 29 . 36771 HEC 30 . SING CBA CGA N N 30 . 36771 HEC 31 . SING CBA HBA1 N N 31 . 36771 HEC 32 . SING CBA HBA2 N N 32 . 36771 HEC 33 . DOUB CGA O1A N N 33 . 36771 HEC 34 . SING CGA O2A N N 34 . 36771 HEC 35 . SING O2A H2A N N 35 . 36771 HEC 36 . SING NB C1B Y N 36 . 36771 HEC 37 . SING NB C4B Y N 37 . 36771 HEC 38 . DOUB C1B C2B Y N 38 . 36771 HEC 39 . SING C2B C3B Y N 39 . 36771 HEC 40 . SING C2B CMB N N 40 . 36771 HEC 41 . SING C3B C4B Y N 41 . 36771 HEC 42 . DOUB C3B CAB N E 42 . 36771 HEC 43 . SING CMB HMB1 N N 43 . 36771 HEC 44 . SING CMB HMB2 N N 44 . 36771 HEC 45 . SING CMB HMB3 N N 45 . 36771 HEC 46 . SING CAB CBB N N 46 . 36771 HEC 47 . SING CAB HAB N N 47 . 36771 HEC 48 . SING CBB HBB1 N N 48 . 36771 HEC 49 . SING CBB HBB2 N N 49 . 36771 HEC 50 . SING CBB HBB3 N N 50 . 36771 HEC 51 . SING NC C1C Y N 51 . 36771 HEC 52 . SING NC C4C Y N 52 . 36771 HEC 53 . DOUB C1C C2C Y N 53 . 36771 HEC 54 . SING C2C C3C Y N 54 . 36771 HEC 55 . SING C2C CMC N N 55 . 36771 HEC 56 . SING C3C C4C Y N 56 . 36771 HEC 57 . DOUB C3C CAC N E 57 . 36771 HEC 58 . SING CMC HMC1 N N 58 . 36771 HEC 59 . SING CMC HMC2 N N 59 . 36771 HEC 60 . SING CMC HMC3 N N 60 . 36771 HEC 61 . SING CAC CBC N N 61 . 36771 HEC 62 . SING CAC HAC N N 62 . 36771 HEC 63 . SING CBC HBC1 N N 63 . 36771 HEC 64 . SING CBC HBC2 N N 64 . 36771 HEC 65 . SING CBC HBC3 N N 65 . 36771 HEC 66 . SING ND C1D Y N 66 . 36771 HEC 67 . SING ND C4D Y N 67 . 36771 HEC 68 . DOUB C1D C2D Y N 68 . 36771 HEC 69 . SING C2D C3D Y N 69 . 36771 HEC 70 . SING C2D CMD N N 70 . 36771 HEC 71 . DOUB C3D C4D Y N 71 . 36771 HEC 72 . SING C3D CAD N N 72 . 36771 HEC 73 . SING CMD HMD1 N N 73 . 36771 HEC 74 . SING CMD HMD2 N N 74 . 36771 HEC 75 . SING CMD HMD3 N N 75 . 36771 HEC 76 . SING CAD CBD N N 76 . 36771 HEC 77 . SING CAD HAD1 N N 77 . 36771 HEC 78 . SING CAD HAD2 N N 78 . 36771 HEC 79 . SING CBD CGD N N 79 . 36771 HEC 80 . SING CBD HBD1 N N 80 . 36771 HEC 81 . SING CBD HBD2 N N 81 . 36771 HEC 82 . DOUB CGD O1D N N 82 . 36771 HEC 83 . SING CGD O2D N N 83 . 36771 HEC 84 . SING O2D H2D N N 84 . 36771 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36771 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM [U-100% 13C; U-100% 15N] Cytochrome c552, 50 mM sodium phosphate buffer, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Cytochrome c552' '[U-100% 13C; U-100% 15N]' 1 $assembly 1 $entity_1 . protein 0.6 . . mM . . . . 36771 1 2 'sodium phosphate buffer' 'natural abundance' . . . . . buffer 50 . . mM . . . . 36771 1 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36771 1 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36771 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36771 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM Cytochrome c552, 50 mM sodium phosphate buffer, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Cytochrome c552' 'natural abundance' 1 $assembly 1 $entity_1 . protein 0.6 . . mM . . . . 36771 2 2 'sodium phosphate buffer' 'natural abundance' . . . . . buffer 50 . . mM . . . . 36771 2 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36771 2 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36771 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36771 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 36771 1 pH 7.0 . pH 36771 1 pressure 1 . atm 36771 1 temperature 303 . K 36771 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36771 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.5.2 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36771 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36771 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36771 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 36771 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36771 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36771 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 36771 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36771 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36771 _Software.ID 4 _Software.Type . _Software.Name ARIA _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 36771 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36771 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36771 _Software.ID 5 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36771 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36771 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 36771 _Software.ID 6 _Software.Type . _Software.Name TopSpin _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36771 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 36771 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 36771 _Software.ID 7 _Software.Type . _Software.Name TopSpin _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36771 7 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36771 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36771 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36771 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 600 . . . 36771 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36771 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 2 '2D 1H-13C HSQC aliphatic' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 3 '2D 1H-13C HSQC aromatic' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 4 '3D 1H-15N NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 5 '3D 1H-15N TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 6 '3D 1H-13C NOESY aliphatic' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 7 '3D HNCA' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 8 '3D HN(CO)CA' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 9 '3D HNCO' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 10 '3D HCACO' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 11 '3D HNHA' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 12 '3D HCCH-TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 13 '3D HNCACB' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 14 '3D HBHA(CO)NH' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 15 '3D H(CCO)NH' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 16 '2D 1H-1H NOESY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 17 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36771 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36771 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl carbons' . . . . ppm 0 internal direct 0.251449530 . . . . . 36771 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 36771 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 36771 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36771 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36771 1 2 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 36771 1 3 '2D 1H-13C HSQC aromatic' 1 $sample_1 isotropic 36771 1 4 '3D 1H-15N NOESY' 1 $sample_1 isotropic 36771 1 5 '3D 1H-15N TOCSY' 1 $sample_1 isotropic 36771 1 6 '3D 1H-13C NOESY aliphatic' 1 $sample_1 isotropic 36771 1 7 '3D HNCA' 1 $sample_1 isotropic 36771 1 8 '3D HN(CO)CA' 1 $sample_1 isotropic 36771 1 9 '3D HNCO' 1 $sample_1 isotropic 36771 1 10 '3D HCACO' 1 $sample_1 isotropic 36771 1 11 '3D HNHA' 1 $sample_1 isotropic 36771 1 12 '3D HCCH-TOCSY' 1 $sample_1 isotropic 36771 1 13 '3D HNCACB' 1 $sample_1 isotropic 36771 1 14 '3D HBHA(CO)NH' 1 $sample_1 isotropic 36771 1 15 '3D H(CCO)NH' 1 $sample_1 isotropic 36771 1 16 '2D 1H-1H NOESY' 2 $sample_2 isotropic 36771 1 17 '2D 1H-1H TOCSY' 2 $sample_2 isotropic 36771 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 4 4 GLY H H 1 8.336 0.001 . 1 . . . . A 23 GLY H . 36771 1 2 . 1 . 1 4 4 GLY HA2 H 1 4.011 0.016 . 2 . . . . A 23 GLY HA2 . 36771 1 3 . 1 . 1 4 4 GLY HA3 H 1 3.891 0.002 . 2 . . . . A 23 GLY HA3 . 36771 1 4 . 1 . 1 4 4 GLY C C 13 176.354 0.002 . 1 . . . . A 23 GLY C . 36771 1 5 . 1 . 1 4 4 GLY CA C 13 45.537 0.002 . 1 . . . . A 23 GLY CA . 36771 1 6 . 1 . 1 4 4 GLY N N 15 114.216 0.002 . 1 . . . . A 23 GLY N . 36771 1 7 . 1 . 1 5 5 TRP H H 1 8.470 0.005 . 1 . . . . A 24 TRP H . 36771 1 8 . 1 . 1 5 5 TRP HA H 1 4.562 0.009 . 1 . . . . A 24 TRP HA . 36771 1 9 . 1 . 1 5 5 TRP HB2 H 1 3.317 0.012 . 2 . . . . A 24 TRP HB2 . 36771 1 10 . 1 . 1 5 5 TRP HB3 H 1 3.036 0.009 . 2 . . . . A 24 TRP HB3 . 36771 1 11 . 1 . 1 5 5 TRP HE1 H 1 10.343 0.002 . 1 . . . . A 24 TRP HE1 . 36771 1 12 . 1 . 1 5 5 TRP C C 13 173.664 0.002 . 1 . . . . A 24 TRP C . 36771 1 13 . 1 . 1 5 5 TRP CA C 13 57.617 0.001 . 1 . . . . A 24 TRP CA . 36771 1 14 . 1 . 1 5 5 TRP CB C 13 29.736 0.021 . 1 . . . . A 24 TRP CB . 36771 1 15 . 1 . 1 5 5 TRP N N 15 122.739 0.004 . 1 . . . . A 24 TRP N . 36771 1 16 . 1 . 1 5 5 TRP NE1 N 15 129.441 0.002 . 1 . . . . A 24 TRP NE1 . 36771 1 17 . 1 . 1 6 6 GLU H H 1 9.037 0.005 . 1 . . . . A 25 GLU H . 36771 1 18 . 1 . 1 6 6 GLU HA H 1 4.498 0.011 . 1 . . . . A 25 GLU HA . 36771 1 19 . 1 . 1 6 6 GLU HB2 H 1 2.074 0.008 . 2 . . . . A 25 GLU HB2 . 36771 1 20 . 1 . 1 6 6 GLU HB3 H 1 2.102 0.007 . 2 . . . . A 25 GLU HB3 . 36771 1 21 . 1 . 1 6 6 GLU HG2 H 1 2.300 0.003 . 2 . . . . A 25 GLU HG2 . 36771 1 22 . 1 . 1 6 6 GLU HG3 H 1 2.190 0.001 . 2 . . . . A 25 GLU HG3 . 36771 1 23 . 1 . 1 6 6 GLU C C 13 176.075 0.002 . 1 . . . . A 25 GLU C . 36771 1 24 . 1 . 1 6 6 GLU CA C 13 55.893 0.017 . 1 . . . . A 25 GLU CA . 36771 1 25 . 1 . 1 6 6 GLU CB C 13 29.883 0.001 . 1 . . . . A 25 GLU CB . 36771 1 26 . 1 . 1 6 6 GLU CG C 13 36.321 0.001 . 1 . . . . A 25 GLU CG . 36771 1 27 . 1 . 1 6 6 GLU N N 15 125.945 0.012 . 1 . . . . A 25 GLU N . 36771 1 28 . 1 . 1 7 7 VAL H H 1 8.287 0.003 . 1 . . . . A 26 VAL H . 36771 1 29 . 1 . 1 7 7 VAL HA H 1 4.231 0.003 . 1 . . . . A 26 VAL HA . 36771 1 30 . 1 . 1 7 7 VAL HB H 1 1.784 0.008 . 1 . . . . A 26 VAL HB . 36771 1 31 . 1 . 1 7 7 VAL HG11 H 1 0.622 0.006 . 2 . . . . A 26 VAL HG11 . 36771 1 32 . 1 . 1 7 7 VAL HG12 H 1 0.622 0.006 . 2 . . . . A 26 VAL HG12 . 36771 1 33 . 1 . 1 7 7 VAL HG13 H 1 0.622 0.006 . 2 . . . . A 26 VAL HG13 . 36771 1 34 . 1 . 1 7 7 VAL HG21 H 1 0.929 0.016 . 2 . . . . A 26 VAL HG21 . 36771 1 35 . 1 . 1 7 7 VAL HG22 H 1 0.929 0.016 . 2 . . . . A 26 VAL HG22 . 36771 1 36 . 1 . 1 7 7 VAL HG23 H 1 0.929 0.016 . 2 . . . . A 26 VAL HG23 . 36771 1 37 . 1 . 1 7 7 VAL C C 13 175.075 0.002 . 1 . . . . A 26 VAL C . 36771 1 38 . 1 . 1 7 7 VAL CA C 13 59.727 0.050 . 1 . . . . A 26 VAL CA . 36771 1 39 . 1 . 1 7 7 VAL CB C 13 34.092 0.011 . 1 . . . . A 26 VAL CB . 36771 1 40 . 1 . 1 7 7 VAL CG1 C 13 20.364 0.025 . 2 . . . . A 26 VAL CG1 . 36771 1 41 . 1 . 1 7 7 VAL CG2 C 13 20.429 0.001 . 2 . . . . A 26 VAL CG2 . 36771 1 42 . 1 . 1 7 7 VAL N N 15 125.727 0.012 . 1 . . . . A 26 VAL N . 36771 1 43 . 1 . 1 8 8 PRO HA H 1 4.396 0.005 . 1 . . . . A 27 PRO HA . 36771 1 44 . 1 . 1 8 8 PRO HB2 H 1 2.546 0.009 . 2 . . . . A 27 PRO HB2 . 36771 1 45 . 1 . 1 8 8 PRO HB3 H 1 1.714 0.006 . 2 . . . . A 27 PRO HB3 . 36771 1 46 . 1 . 1 8 8 PRO HD2 H 1 2.577 0.010 . 2 . . . . A 27 PRO HD2 . 36771 1 47 . 1 . 1 8 8 PRO HD3 H 1 3.796 0.004 . 2 . . . . A 27 PRO HD3 . 36771 1 48 . 1 . 1 8 8 PRO CA C 13 62.887 0.010 . 1 . . . . A 27 PRO CA . 36771 1 49 . 1 . 1 8 8 PRO CB C 13 32.678 0.038 . 1 . . . . A 27 PRO CB . 36771 1 50 . 1 . 1 8 8 PRO CD C 13 51.253 0.017 . 1 . . . . A 27 PRO CD . 36771 1 51 . 1 . 1 9 9 GLU H H 1 8.888 0.013 . 1 . . . . A 28 GLU H . 36771 1 52 . 1 . 1 9 9 GLU HA H 1 3.838 0.007 . 1 . . . . A 28 GLU HA . 36771 1 53 . 1 . 1 9 9 GLU HB2 H 1 2.084 0.007 . 2 . . . . A 28 GLU HB2 . 36771 1 54 . 1 . 1 9 9 GLU HB3 H 1 2.044 0.001 . 2 . . . . A 28 GLU HB3 . 36771 1 55 . 1 . 1 9 9 GLU HG2 H 1 2.321 0.006 . 2 . . . . A 28 GLU HG2 . 36771 1 56 . 1 . 1 9 9 GLU HG3 H 1 2.363 0.001 . 2 . . . . A 28 GLU HG3 . 36771 1 57 . 1 . 1 9 9 GLU C C 13 178.052 0.002 . 1 . . . . A 28 GLU C . 36771 1 58 . 1 . 1 9 9 GLU CA C 13 60.254 0.036 . 1 . . . . A 28 GLU CA . 36771 1 59 . 1 . 1 9 9 GLU CB C 13 29.626 0.001 . 1 . . . . A 28 GLU CB . 36771 1 60 . 1 . 1 9 9 GLU CG C 13 36.500 0.002 . 1 . . . . A 28 GLU CG . 36771 1 61 . 1 . 1 9 9 GLU N N 15 126.268 0.008 . 1 . . . . A 28 GLU N . 36771 1 62 . 1 . 1 10 10 ALA H H 1 8.714 0.001 . 1 . . . . A 29 ALA H . 36771 1 63 . 1 . 1 10 10 ALA HA H 1 4.082 0.009 . 1 . . . . A 29 ALA HA . 36771 1 64 . 1 . 1 10 10 ALA HB1 H 1 1.402 0.012 . 1 . . . . A 29 ALA HB1 . 36771 1 65 . 1 . 1 10 10 ALA HB2 H 1 1.402 0.012 . 1 . . . . A 29 ALA HB2 . 36771 1 66 . 1 . 1 10 10 ALA HB3 H 1 1.402 0.012 . 1 . . . . A 29 ALA HB3 . 36771 1 67 . 1 . 1 10 10 ALA C C 13 177.856 0.002 . 1 . . . . A 29 ALA C . 36771 1 68 . 1 . 1 10 10 ALA CA C 13 54.756 0.022 . 1 . . . . A 29 ALA CA . 36771 1 69 . 1 . 1 10 10 ALA CB C 13 18.682 0.006 . 1 . . . . A 29 ALA CB . 36771 1 70 . 1 . 1 10 10 ALA N N 15 117.466 0.025 . 1 . . . . A 29 ALA N . 36771 1 71 . 1 . 1 11 11 GLU H H 1 7.283 0.005 . 1 . . . . A 30 GLU H . 36771 1 72 . 1 . 1 11 11 GLU HA H 1 4.285 0.010 . 1 . . . . A 30 GLU HA . 36771 1 73 . 1 . 1 11 11 GLU HB2 H 1 1.815 0.015 . 2 . . . . A 30 GLU HB2 . 36771 1 74 . 1 . 1 11 11 GLU HB3 H 1 1.571 0.008 . 2 . . . . A 30 GLU HB3 . 36771 1 75 . 1 . 1 11 11 GLU HG2 H 1 2.123 0.019 . 2 . . . . A 30 GLU HG2 . 36771 1 76 . 1 . 1 11 11 GLU HG3 H 1 2.123 0.019 . 2 . . . . A 30 GLU HG3 . 36771 1 77 . 1 . 1 11 11 GLU C C 13 180.368 0.002 . 1 . . . . A 30 GLU C . 36771 1 78 . 1 . 1 11 11 GLU CA C 13 56.912 0.041 . 1 . . . . A 30 GLU CA . 36771 1 79 . 1 . 1 11 11 GLU CB C 13 28.398 0.018 . 1 . . . . A 30 GLU CB . 36771 1 80 . 1 . 1 11 11 GLU CG C 13 35.007 0.036 . 1 . . . . A 30 GLU CG . 36771 1 81 . 1 . 1 11 11 GLU N N 15 112.620 0.006 . 1 . . . . A 30 GLU N . 36771 1 82 . 1 . 1 12 12 ILE H H 1 7.315 0.008 . 1 . . . . A 31 ILE H . 36771 1 83 . 1 . 1 12 12 ILE HA H 1 3.226 0.007 . 1 . . . . A 31 ILE HA . 36771 1 84 . 1 . 1 12 12 ILE HB H 1 1.703 0.007 . 1 . . . . A 31 ILE HB . 36771 1 85 . 1 . 1 12 12 ILE HG12 H 1 0.871 0.012 . 2 . . . . A 31 ILE HG12 . 36771 1 86 . 1 . 1 12 12 ILE HG13 H 1 1.413 0.013 . 2 . . . . A 31 ILE HG13 . 36771 1 87 . 1 . 1 12 12 ILE HG21 H 1 0.654 0.009 . 1 . . . . A 31 ILE HG21 . 36771 1 88 . 1 . 1 12 12 ILE HG22 H 1 0.654 0.009 . 1 . . . . A 31 ILE HG22 . 36771 1 89 . 1 . 1 12 12 ILE HG23 H 1 0.654 0.009 . 1 . . . . A 31 ILE HG23 . 36771 1 90 . 1 . 1 12 12 ILE HD11 H 1 0.800 0.004 . 1 . . . . A 31 ILE HD11 . 36771 1 91 . 1 . 1 12 12 ILE HD12 H 1 0.800 0.004 . 1 . . . . A 31 ILE HD12 . 36771 1 92 . 1 . 1 12 12 ILE HD13 H 1 0.800 0.004 . 1 . . . . A 31 ILE HD13 . 36771 1 93 . 1 . 1 12 12 ILE C C 13 178.068 0.002 . 1 . . . . A 31 ILE C . 36771 1 94 . 1 . 1 12 12 ILE CA C 13 64.948 0.012 . 1 . . . . A 31 ILE CA . 36771 1 95 . 1 . 1 12 12 ILE CB C 13 37.745 0.026 . 1 . . . . A 31 ILE CB . 36771 1 96 . 1 . 1 12 12 ILE CG1 C 13 28.942 0.009 . 1 . . . . A 31 ILE CG1 . 36771 1 97 . 1 . 1 12 12 ILE CG2 C 13 16.617 0.023 . 1 . . . . A 31 ILE CG2 . 36771 1 98 . 1 . 1 12 12 ILE CD1 C 13 13.424 0.021 . 1 . . . . A 31 ILE CD1 . 36771 1 99 . 1 . 1 12 12 ILE N N 15 117.800 0.019 . 1 . . . . A 31 ILE N . 36771 1 100 . 1 . 1 13 13 HIS H H 1 7.261 0.005 . 1 . . . . A 32 HIS H . 36771 1 101 . 1 . 1 13 13 HIS HA H 1 4.682 0.028 . 1 . . . . A 32 HIS HA . 36771 1 102 . 1 . 1 13 13 HIS HB2 H 1 3.443 0.007 . 2 . . . . A 32 HIS HB2 . 36771 1 103 . 1 . 1 13 13 HIS HB3 H 1 2.863 0.006 . 2 . . . . A 32 HIS HB3 . 36771 1 104 . 1 . 1 13 13 HIS C C 13 178.852 0.002 . 1 . . . . A 32 HIS C . 36771 1 105 . 1 . 1 13 13 HIS CA C 13 55.744 0.001 . 1 . . . . A 32 HIS CA . 36771 1 106 . 1 . 1 13 13 HIS CB C 13 30.072 0.033 . 1 . . . . A 32 HIS CB . 36771 1 107 . 1 . 1 13 13 HIS N N 15 114.162 0.011 . 1 . . . . A 32 HIS N . 36771 1 108 . 1 . 1 14 14 ARG H H 1 7.154 0.015 . 1 . . . . A 33 ARG H . 36771 1 109 . 1 . 1 14 14 ARG HA H 1 4.103 0.006 . 1 . . . . A 33 ARG HA . 36771 1 110 . 1 . 1 14 14 ARG HB2 H 1 2.088 0.012 . 2 . . . . A 33 ARG HB2 . 36771 1 111 . 1 . 1 14 14 ARG HB3 H 1 2.069 0.006 . 2 . . . . A 33 ARG HB3 . 36771 1 112 . 1 . 1 14 14 ARG HG2 H 1 1.799 0.010 . 2 . . . . A 33 ARG HG2 . 36771 1 113 . 1 . 1 14 14 ARG HG3 H 1 1.890 0.004 . 2 . . . . A 33 ARG HG3 . 36771 1 114 . 1 . 1 14 14 ARG HD2 H 1 3.435 0.009 . 2 . . . . A 33 ARG HD2 . 36771 1 115 . 1 . 1 14 14 ARG HD3 H 1 3.661 0.002 . 2 . . . . A 33 ARG HD3 . 36771 1 116 . 1 . 1 14 14 ARG C C 13 174.136 0.002 . 1 . . . . A 33 ARG C . 36771 1 117 . 1 . 1 14 14 ARG CA C 13 57.710 0.040 . 1 . . . . A 33 ARG CA . 36771 1 118 . 1 . 1 14 14 ARG CB C 13 30.947 0.005 . 1 . . . . A 33 ARG CB . 36771 1 119 . 1 . 1 14 14 ARG CG C 13 27.226 0.003 . 1 . . . . A 33 ARG CG . 36771 1 120 . 1 . 1 14 14 ARG CD C 13 43.728 0.020 . 1 . . . . A 33 ARG CD . 36771 1 121 . 1 . 1 14 14 ARG N N 15 123.732 0.013 . 1 . . . . A 33 ARG N . 36771 1 122 . 1 . 1 15 15 GLU H H 1 8.569 0.004 . 1 . . . . A 34 GLU H . 36771 1 123 . 1 . 1 15 15 GLU HA H 1 4.004 0.003 . 1 . . . . A 34 GLU HA . 36771 1 124 . 1 . 1 15 15 GLU HB2 H 1 1.747 0.009 . 2 . . . . A 34 GLU HB2 . 36771 1 125 . 1 . 1 15 15 GLU HB3 H 1 1.749 0.009 . 2 . . . . A 34 GLU HB3 . 36771 1 126 . 1 . 1 15 15 GLU HG2 H 1 1.997 0.010 . 2 . . . . A 34 GLU HG2 . 36771 1 127 . 1 . 1 15 15 GLU HG3 H 1 2.176 0.013 . 2 . . . . A 34 GLU HG3 . 36771 1 128 . 1 . 1 15 15 GLU C C 13 175.635 0.002 . 1 . . . . A 34 GLU C . 36771 1 129 . 1 . 1 15 15 GLU CA C 13 56.086 0.026 . 1 . . . . A 34 GLU CA . 36771 1 130 . 1 . 1 15 15 GLU CB C 13 30.677 0.023 . 1 . . . . A 34 GLU CB . 36771 1 131 . 1 . 1 15 15 GLU CG C 13 36.374 0.017 . 1 . . . . A 34 GLU CG . 36771 1 132 . 1 . 1 15 15 GLU N N 15 127.534 0.007 . 1 . . . . A 34 GLU N . 36771 1 133 . 1 . 1 16 16 ASN H H 1 8.299 0.004 . 1 . . . . A 35 ASN H . 36771 1 134 . 1 . 1 16 16 ASN HA H 1 2.377 0.003 . 1 . . . . A 35 ASN HA . 36771 1 135 . 1 . 1 16 16 ASN HB2 H 1 2.184 0.010 . 2 . . . . A 35 ASN HB2 . 36771 1 136 . 1 . 1 16 16 ASN HB3 H 1 2.778 0.010 . 2 . . . . A 35 ASN HB3 . 36771 1 137 . 1 . 1 16 16 ASN HD21 H 1 7.436 0.019 . 1 . . . . A 35 ASN HD21 . 36771 1 138 . 1 . 1 16 16 ASN HD22 H 1 6.069 0.008 . 1 . . . . A 35 ASN HD22 . 36771 1 139 . 1 . 1 16 16 ASN C C 13 174.727 0.002 . 1 . . . . A 35 ASN C . 36771 1 140 . 1 . 1 16 16 ASN CA C 13 48.544 0.038 . 1 . . . . A 35 ASN CA . 36771 1 141 . 1 . 1 16 16 ASN CB C 13 39.620 0.020 . 1 . . . . A 35 ASN CB . 36771 1 142 . 1 . 1 16 16 ASN N N 15 122.178 0.006 . 1 . . . . A 35 ASN N . 36771 1 143 . 1 . 1 16 16 ASN ND2 N 15 105.278 0.003 . 1 . . . . A 35 ASN ND2 . 36771 1 144 . 1 . 1 17 17 PRO HA H 1 4.298 0.002 . 1 . . . . A 36 PRO HA . 36771 1 145 . 1 . 1 17 17 PRO HB2 H 1 1.874 0.004 . 2 . . . . A 36 PRO HB2 . 36771 1 146 . 1 . 1 17 17 PRO HB3 H 1 1.874 0.004 . 2 . . . . A 36 PRO HB3 . 36771 1 147 . 1 . 1 17 17 PRO HG2 H 1 1.803 0.012 . 2 . . . . A 36 PRO HG2 . 36771 1 148 . 1 . 1 17 17 PRO HG3 H 1 1.340 0.026 . 2 . . . . A 36 PRO HG3 . 36771 1 149 . 1 . 1 17 17 PRO HD2 H 1 1.468 0.003 . 2 . . . . A 36 PRO HD2 . 36771 1 150 . 1 . 1 17 17 PRO HD3 H 1 3.243 0.006 . 2 . . . . A 36 PRO HD3 . 36771 1 151 . 1 . 1 17 17 PRO CA C 13 62.794 0.001 . 1 . . . . A 36 PRO CA . 36771 1 152 . 1 . 1 17 17 PRO CB C 13 32.301 0.041 . 1 . . . . A 36 PRO CB . 36771 1 153 . 1 . 1 17 17 PRO CG C 13 25.280 0.007 . 1 . . . . A 36 PRO CG . 36771 1 154 . 1 . 1 17 17 PRO CD C 13 48.334 0.008 . 1 . . . . A 36 PRO CD . 36771 1 155 . 1 . 1 18 18 ILE H H 1 7.858 0.001 . 1 . . . . A 37 ILE H . 36771 1 156 . 1 . 1 18 18 ILE HA H 1 4.352 0.004 . 1 . . . . A 37 ILE HA . 36771 1 157 . 1 . 1 18 18 ILE HB H 1 2.188 0.011 . 1 . . . . A 37 ILE HB . 36771 1 158 . 1 . 1 18 18 ILE HG12 H 1 1.376 0.009 . 2 . . . . A 37 ILE HG12 . 36771 1 159 . 1 . 1 18 18 ILE HG13 H 1 1.376 0.011 . 2 . . . . A 37 ILE HG13 . 36771 1 160 . 1 . 1 18 18 ILE HG21 H 1 0.801 0.003 . 1 . . . . A 37 ILE HG21 . 36771 1 161 . 1 . 1 18 18 ILE HG22 H 1 0.801 0.003 . 1 . . . . A 37 ILE HG22 . 36771 1 162 . 1 . 1 18 18 ILE HG23 H 1 0.801 0.003 . 1 . . . . A 37 ILE HG23 . 36771 1 163 . 1 . 1 18 18 ILE HD11 H 1 0.640 0.007 . 1 . . . . A 37 ILE HD11 . 36771 1 164 . 1 . 1 18 18 ILE HD12 H 1 0.640 0.007 . 1 . . . . A 37 ILE HD12 . 36771 1 165 . 1 . 1 18 18 ILE HD13 H 1 0.640 0.007 . 1 . . . . A 37 ILE HD13 . 36771 1 166 . 1 . 1 18 18 ILE C C 13 175.676 0.002 . 1 . . . . A 37 ILE C . 36771 1 167 . 1 . 1 18 18 ILE CA C 13 55.158 0.001 . 1 . . . . A 37 ILE CA . 36771 1 168 . 1 . 1 18 18 ILE CB C 13 36.310 0.001 . 1 . . . . A 37 ILE CB . 36771 1 169 . 1 . 1 18 18 ILE CG1 C 13 27.628 0.001 . 1 . . . . A 37 ILE CG1 . 36771 1 170 . 1 . 1 18 18 ILE CG2 C 13 16.263 0.027 . 1 . . . . A 37 ILE CG2 . 36771 1 171 . 1 . 1 18 18 ILE CD1 C 13 8.763 0.016 . 1 . . . . A 37 ILE CD1 . 36771 1 172 . 1 . 1 18 18 ILE N N 15 124.469 0.011 . 1 . . . . A 37 ILE N . 36771 1 173 . 1 . 1 20 20 PRO HA H 1 4.568 0.012 . 1 . . . . A 39 PRO HA . 36771 1 174 . 1 . 1 20 20 PRO HB2 H 1 2.313 0.009 . 2 . . . . A 39 PRO HB2 . 36771 1 175 . 1 . 1 20 20 PRO HB3 H 1 2.313 0.009 . 2 . . . . A 39 PRO HB3 . 36771 1 176 . 1 . 1 20 20 PRO HD2 H 1 3.620 0.002 . 2 . . . . A 39 PRO HD2 . 36771 1 177 . 1 . 1 20 20 PRO HD3 H 1 3.506 0.004 . 2 . . . . A 39 PRO HD3 . 36771 1 178 . 1 . 1 20 20 PRO CA C 13 61.704 0.015 . 1 . . . . A 39 PRO CA . 36771 1 179 . 1 . 1 20 20 PRO CB C 13 28.028 0.001 . 1 . . . . A 39 PRO CB . 36771 1 180 . 1 . 1 20 20 PRO CD C 13 49.508 0.032 . 1 . . . . A 39 PRO CD . 36771 1 181 . 1 . 1 21 21 ASP H H 1 8.245 0.004 . 1 . . . . A 40 ASP H . 36771 1 182 . 1 . 1 21 21 ASP HA H 1 4.474 0.010 . 1 . . . . A 40 ASP HA . 36771 1 183 . 1 . 1 21 21 ASP HB2 H 1 3.118 0.008 . 2 . . . . A 40 ASP HB2 . 36771 1 184 . 1 . 1 21 21 ASP HB3 H 1 2.541 0.010 . 2 . . . . A 40 ASP HB3 . 36771 1 185 . 1 . 1 21 21 ASP C C 13 174.871 0.002 . 1 . . . . A 40 ASP C . 36771 1 186 . 1 . 1 21 21 ASP CA C 13 51.801 0.008 . 1 . . . . A 40 ASP CA . 36771 1 187 . 1 . 1 21 21 ASP CB C 13 41.323 0.032 . 1 . . . . A 40 ASP CB . 36771 1 188 . 1 . 1 21 21 ASP N N 15 123.068 0.012 . 1 . . . . A 40 ASP N . 36771 1 189 . 1 . 1 22 22 ALA H H 1 8.069 0.004 . 1 . . . . A 41 ALA H . 36771 1 190 . 1 . 1 22 22 ALA HA H 1 3.924 0.006 . 1 . . . . A 41 ALA HA . 36771 1 191 . 1 . 1 22 22 ALA HB1 H 1 1.373 0.003 . 1 . . . . A 41 ALA HB1 . 36771 1 192 . 1 . 1 22 22 ALA HB2 H 1 1.373 0.003 . 1 . . . . A 41 ALA HB2 . 36771 1 193 . 1 . 1 22 22 ALA HB3 H 1 1.373 0.003 . 1 . . . . A 41 ALA HB3 . 36771 1 194 . 1 . 1 22 22 ALA C C 13 174.811 0.002 . 1 . . . . A 41 ALA C . 36771 1 195 . 1 . 1 22 22 ALA CA C 13 55.676 0.025 . 1 . . . . A 41 ALA CA . 36771 1 196 . 1 . 1 22 22 ALA CB C 13 18.144 0.013 . 1 . . . . A 41 ALA CB . 36771 1 197 . 1 . 1 22 22 ALA N N 15 119.358 0.005 . 1 . . . . A 41 ALA N . 36771 1 198 . 1 . 1 23 23 ARG H H 1 7.614 0.008 . 1 . . . . A 42 ARG H . 36771 1 199 . 1 . 1 23 23 ARG HA H 1 3.897 0.009 . 1 . . . . A 42 ARG HA . 36771 1 200 . 1 . 1 23 23 ARG HB2 H 1 1.859 0.002 . 2 . . . . A 42 ARG HB2 . 36771 1 201 . 1 . 1 23 23 ARG HB3 H 1 1.734 0.005 . 2 . . . . A 42 ARG HB3 . 36771 1 202 . 1 . 1 23 23 ARG HG2 H 1 1.621 0.003 . 2 . . . . A 42 ARG HG2 . 36771 1 203 . 1 . 1 23 23 ARG HG3 H 1 1.582 0.007 . 2 . . . . A 42 ARG HG3 . 36771 1 204 . 1 . 1 23 23 ARG HD2 H 1 2.991 0.011 . 2 . . . . A 42 ARG HD2 . 36771 1 205 . 1 . 1 23 23 ARG HD3 H 1 3.298 0.014 . 2 . . . . A 42 ARG HD3 . 36771 1 206 . 1 . 1 23 23 ARG C C 13 179.811 0.002 . 1 . . . . A 42 ARG C . 36771 1 207 . 1 . 1 23 23 ARG CA C 13 59.446 0.029 . 1 . . . . A 42 ARG CA . 36771 1 208 . 1 . 1 23 23 ARG CB C 13 27.703 0.001 . 1 . . . . A 42 ARG CB . 36771 1 209 . 1 . 1 23 23 ARG CG C 13 24.169 0.001 . 1 . . . . A 42 ARG CG . 36771 1 210 . 1 . 1 23 23 ARG CD C 13 41.586 0.065 . 1 . . . . A 42 ARG CD . 36771 1 211 . 1 . 1 23 23 ARG N N 15 116.884 0.005 . 1 . . . . A 42 ARG N . 36771 1 212 . 1 . 1 24 24 SER H H 1 7.938 0.010 . 1 . . . . A 43 SER H . 36771 1 213 . 1 . 1 24 24 SER HA H 1 3.836 0.005 . 1 . . . . A 43 SER HA . 36771 1 214 . 1 . 1 24 24 SER HB2 H 1 4.069 0.015 . 2 . . . . A 43 SER HB2 . 36771 1 215 . 1 . 1 24 24 SER HB3 H 1 3.941 0.006 . 2 . . . . A 43 SER HB3 . 36771 1 216 . 1 . 1 24 24 SER C C 13 178.495 0.002 . 1 . . . . A 43 SER C . 36771 1 217 . 1 . 1 24 24 SER CA C 13 61.153 0.012 . 1 . . . . A 43 SER CA . 36771 1 218 . 1 . 1 24 24 SER CB C 13 65.212 0.028 . 1 . . . . A 43 SER CB . 36771 1 219 . 1 . 1 24 24 SER N N 15 113.699 0.005 . 1 . . . . A 43 SER N . 36771 1 220 . 1 . 1 25 25 LEU H H 1 8.263 0.009 . 1 . . . . A 44 LEU H . 36771 1 221 . 1 . 1 25 25 LEU HA H 1 3.946 0.011 . 1 . . . . A 44 LEU HA . 36771 1 222 . 1 . 1 25 25 LEU HB2 H 1 1.483 0.009 . 2 . . . . A 44 LEU HB2 . 36771 1 223 . 1 . 1 25 25 LEU HB3 H 1 1.749 0.018 . 2 . . . . A 44 LEU HB3 . 36771 1 224 . 1 . 1 25 25 LEU HG H 1 1.729 0.006 . 1 . . . . A 44 LEU HG . 36771 1 225 . 1 . 1 25 25 LEU HD11 H 1 0.671 0.012 . 2 . . . . A 44 LEU HD11 . 36771 1 226 . 1 . 1 25 25 LEU HD12 H 1 0.671 0.012 . 2 . . . . A 44 LEU HD12 . 36771 1 227 . 1 . 1 25 25 LEU HD13 H 1 0.671 0.012 . 2 . . . . A 44 LEU HD13 . 36771 1 228 . 1 . 1 25 25 LEU HD21 H 1 0.744 0.006 . 2 . . . . A 44 LEU HD21 . 36771 1 229 . 1 . 1 25 25 LEU HD22 H 1 0.744 0.006 . 2 . . . . A 44 LEU HD22 . 36771 1 230 . 1 . 1 25 25 LEU HD23 H 1 0.744 0.006 . 2 . . . . A 44 LEU HD23 . 36771 1 231 . 1 . 1 25 25 LEU C C 13 177.431 0.002 . 1 . . . . A 44 LEU C . 36771 1 232 . 1 . 1 25 25 LEU CA C 13 58.141 0.033 . 1 . . . . A 44 LEU CA . 36771 1 233 . 1 . 1 25 25 LEU CB C 13 40.901 0.025 . 1 . . . . A 44 LEU CB . 36771 1 234 . 1 . 1 25 25 LEU CG C 13 26.902 0.002 . 1 . . . . A 44 LEU CG . 36771 1 235 . 1 . 1 25 25 LEU CD1 C 13 23.052 0.011 . 2 . . . . A 44 LEU CD1 . 36771 1 236 . 1 . 1 25 25 LEU CD2 C 13 25.033 0.015 . 2 . . . . A 44 LEU CD2 . 36771 1 237 . 1 . 1 25 25 LEU N N 15 114.906 0.006 . 1 . . . . A 44 LEU N . 36771 1 238 . 1 . 1 26 26 ASP H H 1 8.340 0.003 . 1 . . . . A 45 ASP H . 36771 1 239 . 1 . 1 26 26 ASP HA H 1 4.358 0.008 . 1 . . . . A 45 ASP HA . 36771 1 240 . 1 . 1 26 26 ASP HB2 H 1 2.656 0.012 . 2 . . . . A 45 ASP HB2 . 36771 1 241 . 1 . 1 26 26 ASP HB3 H 1 2.807 0.010 . 2 . . . . A 45 ASP HB3 . 36771 1 242 . 1 . 1 26 26 ASP C C 13 180.955 0.002 . 1 . . . . A 45 ASP C . 36771 1 243 . 1 . 1 26 26 ASP CA C 13 57.261 0.001 . 1 . . . . A 45 ASP CA . 36771 1 244 . 1 . 1 26 26 ASP CB C 13 41.005 0.001 . 1 . . . . A 45 ASP CB . 36771 1 245 . 1 . 1 26 26 ASP N N 15 121.016 0.014 . 1 . . . . A 45 ASP N . 36771 1 246 . 1 . 1 27 27 GLN H H 1 8.552 0.008 . 1 . . . . A 46 GLN H . 36771 1 247 . 1 . 1 27 27 GLN HA H 1 4.095 0.005 . 1 . . . . A 46 GLN HA . 36771 1 248 . 1 . 1 27 27 GLN HB2 H 1 2.070 0.008 . 2 . . . . A 46 GLN HB2 . 36771 1 249 . 1 . 1 27 27 GLN HB3 H 1 1.946 0.005 . 2 . . . . A 46 GLN HB3 . 36771 1 250 . 1 . 1 27 27 GLN HG2 H 1 2.663 0.006 . 2 . . . . A 46 GLN HG2 . 36771 1 251 . 1 . 1 27 27 GLN HG3 H 1 2.149 0.011 . 2 . . . . A 46 GLN HG3 . 36771 1 252 . 1 . 1 27 27 GLN HE21 H 1 6.716 0.007 . 1 . . . . A 46 GLN HE21 . 36771 1 253 . 1 . 1 27 27 GLN HE22 H 1 6.862 0.007 . 1 . . . . A 46 GLN HE22 . 36771 1 254 . 1 . 1 27 27 GLN C C 13 178.660 0.002 . 1 . . . . A 46 GLN C . 36771 1 255 . 1 . 1 27 27 GLN CA C 13 58.037 0.042 . 1 . . . . A 46 GLN CA . 36771 1 256 . 1 . 1 27 27 GLN CB C 13 27.525 0.002 . 1 . . . . A 46 GLN CB . 36771 1 257 . 1 . 1 27 27 GLN CG C 13 33.095 0.011 . 1 . . . . A 46 GLN CG . 36771 1 258 . 1 . 1 27 27 GLN N N 15 120.699 0.013 . 1 . . . . A 46 GLN N . 36771 1 259 . 1 . 1 27 27 GLN NE2 N 15 109.931 0.011 . 1 . . . . A 46 GLN NE2 . 36771 1 260 . 1 . 1 28 28 GLY H H 1 9.275 0.010 . 1 . . . . A 47 GLY H . 36771 1 261 . 1 . 1 28 28 GLY HA2 H 1 3.114 0.007 . 2 . . . . A 47 GLY HA2 . 36771 1 262 . 1 . 1 28 28 GLY HA3 H 1 3.494 0.006 . 2 . . . . A 47 GLY HA3 . 36771 1 263 . 1 . 1 28 28 GLY C C 13 179.135 0.002 . 1 . . . . A 47 GLY C . 36771 1 264 . 1 . 1 28 28 GLY CA C 13 46.787 0.026 . 1 . . . . A 47 GLY CA . 36771 1 265 . 1 . 1 28 28 GLY N N 15 107.638 0.010 . 1 . . . . A 47 GLY N . 36771 1 266 . 1 . 1 29 29 GLY H H 1 7.619 0.003 . 1 . . . . A 48 GLY H . 36771 1 267 . 1 . 1 29 29 GLY HA2 H 1 2.305 0.012 . 2 . . . . A 48 GLY HA2 . 36771 1 268 . 1 . 1 29 29 GLY HA3 H 1 3.403 0.006 . 2 . . . . A 48 GLY HA3 . 36771 1 269 . 1 . 1 29 29 GLY C C 13 174.286 0.002 . 1 . . . . A 48 GLY C . 36771 1 270 . 1 . 1 29 29 GLY CA C 13 46.991 0.010 . 1 . . . . A 48 GLY CA . 36771 1 271 . 1 . 1 29 29 GLY N N 15 108.220 0.007 . 1 . . . . A 48 GLY N . 36771 1 272 . 1 . 1 30 30 VAL H H 1 7.712 0.003 . 1 . . . . A 49 VAL H . 36771 1 273 . 1 . 1 30 30 VAL HA H 1 3.585 0.003 . 1 . . . . A 49 VAL HA . 36771 1 274 . 1 . 1 30 30 VAL HB H 1 2.051 0.004 . 1 . . . . A 49 VAL HB . 36771 1 275 . 1 . 1 30 30 VAL HG11 H 1 0.959 0.006 . 2 . . . . A 49 VAL HG11 . 36771 1 276 . 1 . 1 30 30 VAL HG12 H 1 0.959 0.006 . 2 . . . . A 49 VAL HG12 . 36771 1 277 . 1 . 1 30 30 VAL HG13 H 1 0.959 0.006 . 2 . . . . A 49 VAL HG13 . 36771 1 278 . 1 . 1 30 30 VAL HG21 H 1 0.831 0.001 . 2 . . . . A 49 VAL HG21 . 36771 1 279 . 1 . 1 30 30 VAL HG22 H 1 0.831 0.001 . 2 . . . . A 49 VAL HG22 . 36771 1 280 . 1 . 1 30 30 VAL HG23 H 1 0.831 0.001 . 2 . . . . A 49 VAL HG23 . 36771 1 281 . 1 . 1 30 30 VAL C C 13 176.938 0.002 . 1 . . . . A 49 VAL C . 36771 1 282 . 1 . 1 30 30 VAL CA C 13 66.355 0.001 . 1 . . . . A 49 VAL CA . 36771 1 283 . 1 . 1 30 30 VAL CB C 13 31.813 0.039 . 1 . . . . A 49 VAL CB . 36771 1 284 . 1 . 1 30 30 VAL CG1 C 13 22.568 0.030 . 2 . . . . A 49 VAL CG1 . 36771 1 285 . 1 . 1 30 30 VAL CG2 C 13 20.989 0.006 . 2 . . . . A 49 VAL CG2 . 36771 1 286 . 1 . 1 30 30 VAL N N 15 125.455 0.006 . 1 . . . . A 49 VAL N . 36771 1 287 . 1 . 1 31 31 LEU H H 1 8.241 0.012 . 1 . . . . A 50 LEU H . 36771 1 288 . 1 . 1 31 31 LEU HA H 1 3.847 0.010 . 1 . . . . A 50 LEU HA . 36771 1 289 . 1 . 1 31 31 LEU HB2 H 1 0.617 0.007 . 2 . . . . A 50 LEU HB2 . 36771 1 290 . 1 . 1 31 31 LEU HB3 H 1 1.621 0.008 . 2 . . . . A 50 LEU HB3 . 36771 1 291 . 1 . 1 31 31 LEU HG H 1 0.701 0.008 . 1 . . . . A 50 LEU HG . 36771 1 292 . 1 . 1 31 31 LEU HD11 H 1 0.708 0.012 . 2 . . . . A 50 LEU HD11 . 36771 1 293 . 1 . 1 31 31 LEU HD12 H 1 0.708 0.012 . 2 . . . . A 50 LEU HD12 . 36771 1 294 . 1 . 1 31 31 LEU HD13 H 1 0.708 0.012 . 2 . . . . A 50 LEU HD13 . 36771 1 295 . 1 . 1 31 31 LEU HD21 H 1 0.707 0.010 . 2 . . . . A 50 LEU HD21 . 36771 1 296 . 1 . 1 31 31 LEU HD22 H 1 0.707 0.010 . 2 . . . . A 50 LEU HD22 . 36771 1 297 . 1 . 1 31 31 LEU HD23 H 1 0.707 0.010 . 2 . . . . A 50 LEU HD23 . 36771 1 298 . 1 . 1 31 31 LEU C C 13 179.252 0.002 . 1 . . . . A 50 LEU C . 36771 1 299 . 1 . 1 31 31 LEU CA C 13 57.139 0.016 . 1 . . . . A 50 LEU CA . 36771 1 300 . 1 . 1 31 31 LEU CB C 13 43.139 0.013 . 1 . . . . A 50 LEU CB . 36771 1 301 . 1 . 1 31 31 LEU CG C 13 27.429 0.040 . 1 . . . . A 50 LEU CG . 36771 1 302 . 1 . 1 31 31 LEU CD1 C 13 22.908 0.010 . 2 . . . . A 50 LEU CD1 . 36771 1 303 . 1 . 1 31 31 LEU CD2 C 13 22.908 0.010 . 2 . . . . A 50 LEU CD2 . 36771 1 304 . 1 . 1 31 31 LEU N N 15 120.708 0.014 . 1 . . . . A 50 LEU N . 36771 1 305 . 1 . 1 32 32 TYR H H 1 8.252 0.011 . 1 . . . . A 51 TYR H . 36771 1 306 . 1 . 1 32 32 TYR HA H 1 3.135 0.007 . 1 . . . . A 51 TYR HA . 36771 1 307 . 1 . 1 32 32 TYR HB2 H 1 2.360 0.011 . 2 . . . . A 51 TYR HB2 . 36771 1 308 . 1 . 1 32 32 TYR HB3 H 1 2.097 0.009 . 2 . . . . A 51 TYR HB3 . 36771 1 309 . 1 . 1 32 32 TYR C C 13 178.681 0.002 . 1 . . . . A 51 TYR C . 36771 1 310 . 1 . 1 32 32 TYR CA C 13 61.757 0.029 . 1 . . . . A 51 TYR CA . 36771 1 311 . 1 . 1 32 32 TYR CB C 13 39.075 0.036 . 1 . . . . A 51 TYR CB . 36771 1 312 . 1 . 1 32 32 TYR N N 15 120.892 0.135 . 1 . . . . A 51 TYR N . 36771 1 313 . 1 . 1 33 33 ALA H H 1 7.731 0.008 . 1 . . . . A 52 ALA H . 36771 1 314 . 1 . 1 33 33 ALA HA H 1 3.970 0.005 . 1 . . . . A 52 ALA HA . 36771 1 315 . 1 . 1 33 33 ALA HB1 H 1 1.495 0.008 . 1 . . . . A 52 ALA HB1 . 36771 1 316 . 1 . 1 33 33 ALA HB2 H 1 1.495 0.008 . 1 . . . . A 52 ALA HB2 . 36771 1 317 . 1 . 1 33 33 ALA HB3 H 1 1.495 0.008 . 1 . . . . A 52 ALA HB3 . 36771 1 318 . 1 . 1 33 33 ALA C C 13 178.466 0.002 . 1 . . . . A 52 ALA C . 36771 1 319 . 1 . 1 33 33 ALA CA C 13 54.461 0.019 . 1 . . . . A 52 ALA CA . 36771 1 320 . 1 . 1 33 33 ALA CB C 13 17.976 0.041 . 1 . . . . A 52 ALA CB . 36771 1 321 . 1 . 1 33 33 ALA N N 15 122.876 0.014 . 1 . . . . A 52 ALA N . 36771 1 322 . 1 . 1 34 34 GLU H H 1 7.401 0.005 . 1 . . . . A 53 GLU H . 36771 1 323 . 1 . 1 34 34 GLU HA H 1 3.887 0.004 . 1 . . . . A 53 GLU HA . 36771 1 324 . 1 . 1 34 34 GLU HB2 H 1 1.278 0.004 . 2 . . . . A 53 GLU HB2 . 36771 1 325 . 1 . 1 34 34 GLU HB3 H 1 1.710 0.005 . 2 . . . . A 53 GLU HB3 . 36771 1 326 . 1 . 1 34 34 GLU HG2 H 1 1.417 0.006 . 2 . . . . A 53 GLU HG2 . 36771 1 327 . 1 . 1 34 34 GLU HG3 H 1 1.673 0.002 . 2 . . . . A 53 GLU HG3 . 36771 1 328 . 1 . 1 34 34 GLU C C 13 178.261 0.002 . 1 . . . . A 53 GLU C . 36771 1 329 . 1 . 1 34 34 GLU CA C 13 58.484 0.029 . 1 . . . . A 53 GLU CA . 36771 1 330 . 1 . 1 34 34 GLU CB C 13 30.415 0.027 . 1 . . . . A 53 GLU CB . 36771 1 331 . 1 . 1 34 34 GLU CG C 13 35.086 0.011 . 1 . . . . A 53 GLU CG . 36771 1 332 . 1 . 1 34 34 GLU N N 15 116.663 0.002 . 1 . . . . A 53 GLU N . 36771 1 333 . 1 . 1 35 35 HIS H H 1 7.834 0.013 . 1 . . . . A 54 HIS H . 36771 1 334 . 1 . 1 35 35 HIS HA H 1 4.649 0.007 . 1 . . . . A 54 HIS HA . 36771 1 335 . 1 . 1 35 35 HIS HB2 H 1 2.385 0.009 . 2 . . . . A 54 HIS HB2 . 36771 1 336 . 1 . 1 35 35 HIS HB3 H 1 2.178 0.002 . 2 . . . . A 54 HIS HB3 . 36771 1 337 . 1 . 1 35 35 HIS C C 13 178.443 0.002 . 1 . . . . A 54 HIS C . 36771 1 338 . 1 . 1 35 35 HIS CA C 13 57.854 0.001 . 1 . . . . A 54 HIS CA . 36771 1 339 . 1 . 1 35 35 HIS CB C 13 34.368 0.033 . 1 . . . . A 54 HIS CB . 36771 1 340 . 1 . 1 35 35 HIS N N 15 111.495 0.005 . 1 . . . . A 54 HIS N . 36771 1 341 . 1 . 1 36 36 CYS H H 1 7.511 0.007 . 1 . . . . A 55 CYS H . 36771 1 342 . 1 . 1 36 36 CYS HA H 1 3.760 0.008 . 1 . . . . A 55 CYS HA . 36771 1 343 . 1 . 1 36 36 CYS HB2 H 1 0.343 0.017 . 2 . . . . A 55 CYS HB2 . 36771 1 344 . 1 . 1 36 36 CYS HB3 H 1 0.982 0.011 . 2 . . . . A 55 CYS HB3 . 36771 1 345 . 1 . 1 36 36 CYS C C 13 177.282 0.002 . 1 . . . . A 55 CYS C . 36771 1 346 . 1 . 1 36 36 CYS CA C 13 54.433 0.004 . 1 . . . . A 55 CYS CA . 36771 1 347 . 1 . 1 36 36 CYS CB C 13 36.146 0.018 . 1 . . . . A 55 CYS CB . 36771 1 348 . 1 . 1 36 36 CYS N N 15 115.464 0.009 . 1 . . . . A 55 CYS N . 36771 1 349 . 1 . 1 37 37 VAL H H 1 7.477 0.005 . 1 . . . . A 56 VAL H . 36771 1 350 . 1 . 1 37 37 VAL HA H 1 3.949 0.010 . 1 . . . . A 56 VAL HA . 36771 1 351 . 1 . 1 37 37 VAL HB H 1 2.095 0.007 . 1 . . . . A 56 VAL HB . 36771 1 352 . 1 . 1 37 37 VAL HG11 H 1 1.179 0.006 . 2 . . . . A 56 VAL HG11 . 36771 1 353 . 1 . 1 37 37 VAL HG12 H 1 1.179 0.006 . 2 . . . . A 56 VAL HG12 . 36771 1 354 . 1 . 1 37 37 VAL HG13 H 1 1.179 0.006 . 2 . . . . A 56 VAL HG13 . 36771 1 355 . 1 . 1 37 37 VAL HG21 H 1 1.359 0.007 . 2 . . . . A 56 VAL HG21 . 36771 1 356 . 1 . 1 37 37 VAL HG22 H 1 1.359 0.007 . 2 . . . . A 56 VAL HG22 . 36771 1 357 . 1 . 1 37 37 VAL HG23 H 1 1.359 0.007 . 2 . . . . A 56 VAL HG23 . 36771 1 358 . 1 . 1 37 37 VAL C C 13 178.025 0.002 . 1 . . . . A 56 VAL C . 36771 1 359 . 1 . 1 37 37 VAL CA C 13 65.675 0.030 . 1 . . . . A 56 VAL CA . 36771 1 360 . 1 . 1 37 37 VAL CB C 13 32.152 0.015 . 1 . . . . A 56 VAL CB . 36771 1 361 . 1 . 1 37 37 VAL CG1 C 13 20.459 0.024 . 2 . . . . A 56 VAL CG1 . 36771 1 362 . 1 . 1 37 37 VAL CG2 C 13 23.089 0.034 . 2 . . . . A 56 VAL CG2 . 36771 1 363 . 1 . 1 37 37 VAL N N 15 124.271 0.008 . 1 . . . . A 56 VAL N . 36771 1 364 . 1 . 1 38 38 ARG H H 1 8.549 0.006 . 1 . . . . A 57 ARG H . 36771 1 365 . 1 . 1 38 38 ARG HA H 1 4.450 0.010 . 1 . . . . A 57 ARG HA . 36771 1 366 . 1 . 1 38 38 ARG HB2 H 1 1.819 0.015 . 2 . . . . A 57 ARG HB2 . 36771 1 367 . 1 . 1 38 38 ARG HB3 H 1 1.454 0.003 . 2 . . . . A 57 ARG HB3 . 36771 1 368 . 1 . 1 38 38 ARG HD2 H 1 3.415 0.004 . 2 . . . . A 57 ARG HD2 . 36771 1 369 . 1 . 1 38 38 ARG HD3 H 1 3.211 0.003 . 2 . . . . A 57 ARG HD3 . 36771 1 370 . 1 . 1 38 38 ARG C C 13 176.681 0.002 . 1 . . . . A 57 ARG C . 36771 1 371 . 1 . 1 38 38 ARG CA C 13 58.493 0.001 . 1 . . . . A 57 ARG CA . 36771 1 372 . 1 . 1 38 38 ARG CB C 13 27.873 0.024 . 1 . . . . A 57 ARG CB . 36771 1 373 . 1 . 1 38 38 ARG CD C 13 43.022 0.013 . 1 . . . . A 57 ARG CD . 36771 1 374 . 1 . 1 38 38 ARG N N 15 118.543 0.019 . 1 . . . . A 57 ARG N . 36771 1 375 . 1 . 1 39 39 CYS H H 1 7.513 0.005 . 1 . . . . A 58 CYS H . 36771 1 376 . 1 . 1 39 39 CYS HA H 1 5.796 0.009 . 1 . . . . A 58 CYS HA . 36771 1 377 . 1 . 1 39 39 CYS HB2 H 1 2.798 0.008 . 2 . . . . A 58 CYS HB2 . 36771 1 378 . 1 . 1 39 39 CYS HB3 H 1 2.798 0.008 . 2 . . . . A 58 CYS HB3 . 36771 1 379 . 1 . 1 39 39 CYS C C 13 175.601 0.002 . 1 . . . . A 58 CYS C . 36771 1 380 . 1 . 1 39 39 CYS CA C 13 56.025 0.016 . 1 . . . . A 58 CYS CA . 36771 1 381 . 1 . 1 39 39 CYS CB C 13 43.594 0.001 . 1 . . . . A 58 CYS CB . 36771 1 382 . 1 . 1 39 39 CYS N N 15 113.860 0.007 . 1 . . . . A 58 CYS N . 36771 1 383 . 1 . 1 40 40 HIS H H 1 10.367 0.007 . 1 . . . . A 59 HIS H . 36771 1 384 . 1 . 1 40 40 HIS HA H 1 4.877 0.001 . 1 . . . . A 59 HIS HA . 36771 1 385 . 1 . 1 40 40 HIS HB2 H 1 3.007 0.005 . 2 . . . . A 59 HIS HB2 . 36771 1 386 . 1 . 1 40 40 HIS HB3 H 1 3.072 0.001 . 2 . . . . A 59 HIS HB3 . 36771 1 387 . 1 . 1 40 40 HIS C C 13 175.993 0.002 . 1 . . . . A 59 HIS C . 36771 1 388 . 1 . 1 40 40 HIS CA C 13 54.145 0.002 . 1 . . . . A 59 HIS CA . 36771 1 389 . 1 . 1 40 40 HIS CB C 13 29.917 0.002 . 1 . . . . A 59 HIS CB . 36771 1 390 . 1 . 1 40 40 HIS N N 15 115.244 0.003 . 1 . . . . A 59 HIS N . 36771 1 391 . 1 . 1 41 41 GLY H H 1 9.711 0.008 . 1 . . . . A 60 GLY H . 36771 1 392 . 1 . 1 41 41 GLY HA2 H 1 5.606 0.005 . 2 . . . . A 60 GLY HA2 . 36771 1 393 . 1 . 1 41 41 GLY HA3 H 1 4.641 0.011 . 2 . . . . A 60 GLY HA3 . 36771 1 394 . 1 . 1 41 41 GLY C C 13 178.518 0.002 . 1 . . . . A 60 GLY C . 36771 1 395 . 1 . 1 41 41 GLY CA C 13 45.780 0.007 . 1 . . . . A 60 GLY CA . 36771 1 396 . 1 . 1 41 41 GLY N N 15 109.074 0.008 . 1 . . . . A 60 GLY N . 36771 1 397 . 1 . 1 42 42 GLU H H 1 10.075 0.006 . 1 . . . . A 61 GLU H . 36771 1 398 . 1 . 1 42 42 GLU HA H 1 4.504 0.010 . 1 . . . . A 61 GLU HA . 36771 1 399 . 1 . 1 42 42 GLU HB2 H 1 2.438 0.004 . 2 . . . . A 61 GLU HB2 . 36771 1 400 . 1 . 1 42 42 GLU HB3 H 1 2.436 0.005 . 2 . . . . A 61 GLU HB3 . 36771 1 401 . 1 . 1 42 42 GLU HG2 H 1 2.664 0.001 . 2 . . . . A 61 GLU HG2 . 36771 1 402 . 1 . 1 42 42 GLU HG3 H 1 2.587 0.005 . 2 . . . . A 61 GLU HG3 . 36771 1 403 . 1 . 1 42 42 GLU C C 13 177.525 0.002 . 1 . . . . A 61 GLU C . 36771 1 404 . 1 . 1 42 42 GLU CA C 13 60.573 0.001 . 1 . . . . A 61 GLU CA . 36771 1 405 . 1 . 1 42 42 GLU CB C 13 30.506 0.030 . 1 . . . . A 61 GLU CB . 36771 1 406 . 1 . 1 42 42 GLU CG C 13 36.893 0.011 . 1 . . . . A 61 GLU CG . 36771 1 407 . 1 . 1 42 42 GLU N N 15 125.727 0.001 . 1 . . . . A 61 GLU N . 36771 1 408 . 1 . 1 43 43 THR H H 1 9.134 0.005 . 1 . . . . A 62 THR H . 36771 1 409 . 1 . 1 43 43 THR HA H 1 4.706 0.014 . 1 . . . . A 62 THR HA . 36771 1 410 . 1 . 1 43 43 THR HB H 1 4.940 0.017 . 1 . . . . A 62 THR HB . 36771 1 411 . 1 . 1 43 43 THR HG21 H 1 1.492 0.004 . 1 . . . . A 62 THR HG21 . 36771 1 412 . 1 . 1 43 43 THR HG22 H 1 1.492 0.004 . 1 . . . . A 62 THR HG22 . 36771 1 413 . 1 . 1 43 43 THR HG23 H 1 1.492 0.004 . 1 . . . . A 62 THR HG23 . 36771 1 414 . 1 . 1 43 43 THR C C 13 177.811 0.002 . 1 . . . . A 62 THR C . 36771 1 415 . 1 . 1 43 43 THR CA C 13 61.312 0.001 . 1 . . . . A 62 THR CA . 36771 1 416 . 1 . 1 43 43 THR CB C 13 69.359 0.001 . 1 . . . . A 62 THR CB . 36771 1 417 . 1 . 1 43 43 THR CG2 C 13 22.332 0.013 . 1 . . . . A 62 THR CG2 . 36771 1 418 . 1 . 1 43 43 THR N N 15 106.728 0.009 . 1 . . . . A 62 THR N . 36771 1 419 . 1 . 1 44 44 LEU H H 1 8.163 0.005 . 1 . . . . A 63 LEU H . 36771 1 420 . 1 . 1 44 44 LEU HA H 1 5.457 0.007 . 1 . . . . A 63 LEU HA . 36771 1 421 . 1 . 1 44 44 LEU HB2 H 1 2.724 0.012 . 2 . . . . A 63 LEU HB2 . 36771 1 422 . 1 . 1 44 44 LEU HB3 H 1 3.254 0.011 . 2 . . . . A 63 LEU HB3 . 36771 1 423 . 1 . 1 44 44 LEU HG H 1 2.465 0.006 . 1 . . . . A 63 LEU HG . 36771 1 424 . 1 . 1 44 44 LEU HD11 H 1 0.826 0.010 . 2 . . . . A 63 LEU HD11 . 36771 1 425 . 1 . 1 44 44 LEU HD12 H 1 0.826 0.010 . 2 . . . . A 63 LEU HD12 . 36771 1 426 . 1 . 1 44 44 LEU HD13 H 1 0.826 0.010 . 2 . . . . A 63 LEU HD13 . 36771 1 427 . 1 . 1 44 44 LEU HD21 H 1 0.813 0.009 . 2 . . . . A 63 LEU HD21 . 36771 1 428 . 1 . 1 44 44 LEU HD22 H 1 0.813 0.009 . 2 . . . . A 63 LEU HD22 . 36771 1 429 . 1 . 1 44 44 LEU HD23 H 1 0.813 0.009 . 2 . . . . A 63 LEU HD23 . 36771 1 430 . 1 . 1 44 44 LEU C C 13 174.712 0.002 . 1 . . . . A 63 LEU C . 36771 1 431 . 1 . 1 44 44 LEU CA C 13 61.669 0.027 . 1 . . . . A 63 LEU CA . 36771 1 432 . 1 . 1 44 44 LEU CB C 13 38.025 0.013 . 1 . . . . A 63 LEU CB . 36771 1 433 . 1 . 1 44 44 LEU CG C 13 31.346 0.008 . 1 . . . . A 63 LEU CG . 36771 1 434 . 1 . 1 44 44 LEU CD1 C 13 24.480 0.024 . 2 . . . . A 63 LEU CD1 . 36771 1 435 . 1 . 1 44 44 LEU CD2 C 13 27.338 0.029 . 2 . . . . A 63 LEU CD2 . 36771 1 436 . 1 . 1 44 44 LEU N N 15 114.692 0.014 . 1 . . . . A 63 LEU N . 36771 1 437 . 1 . 1 45 45 ARG H H 1 9.277 0.005 . 1 . . . . A 64 ARG H . 36771 1 438 . 1 . 1 45 45 ARG HA H 1 5.515 0.014 . 1 . . . . A 64 ARG HA . 36771 1 439 . 1 . 1 45 45 ARG HB2 H 1 2.610 0.015 . 2 . . . . A 64 ARG HB2 . 36771 1 440 . 1 . 1 45 45 ARG HB3 H 1 2.242 0.004 . 2 . . . . A 64 ARG HB3 . 36771 1 441 . 1 . 1 45 45 ARG HG2 H 1 2.142 0.037 . 2 . . . . A 64 ARG HG2 . 36771 1 442 . 1 . 1 45 45 ARG HG3 H 1 2.212 0.011 . 2 . . . . A 64 ARG HG3 . 36771 1 443 . 1 . 1 45 45 ARG HD2 H 1 3.741 0.004 . 2 . . . . A 64 ARG HD2 . 36771 1 444 . 1 . 1 45 45 ARG HD3 H 1 3.479 0.013 . 2 . . . . A 64 ARG HD3 . 36771 1 445 . 1 . 1 45 45 ARG C C 13 178.309 0.002 . 1 . . . . A 64 ARG C . 36771 1 446 . 1 . 1 45 45 ARG CA C 13 57.182 0.028 . 1 . . . . A 64 ARG CA . 36771 1 447 . 1 . 1 45 45 ARG CB C 13 30.132 0.062 . 1 . . . . A 64 ARG CB . 36771 1 448 . 1 . 1 45 45 ARG CG C 13 26.763 0.037 . 1 . . . . A 64 ARG CG . 36771 1 449 . 1 . 1 45 45 ARG CD C 13 43.260 0.039 . 1 . . . . A 64 ARG CD . 36771 1 450 . 1 . 1 45 45 ARG N N 15 116.867 0.007 . 1 . . . . A 64 ARG N . 36771 1 451 . 1 . 1 46 46 GLY H H 1 10.534 0.020 . 1 . . . . A 65 GLY H . 36771 1 452 . 1 . 1 46 46 GLY HA2 H 1 4.988 0.002 . 2 . . . . A 65 GLY HA2 . 36771 1 453 . 1 . 1 46 46 GLY HA3 H 1 5.106 0.001 . 2 . . . . A 65 GLY HA3 . 36771 1 454 . 1 . 1 46 46 GLY C C 13 178.098 0.002 . 1 . . . . A 65 GLY C . 36771 1 455 . 1 . 1 46 46 GLY CA C 13 47.592 0.010 . 1 . . . . A 65 GLY CA . 36771 1 456 . 1 . 1 46 46 GLY N N 15 108.487 0.005 . 1 . . . . A 65 GLY N . 36771 1 457 . 1 . 1 47 47 ASP H H 1 8.676 0.003 . 1 . . . . A 66 ASP H . 36771 1 458 . 1 . 1 47 47 ASP HA H 1 4.968 0.013 . 1 . . . . A 66 ASP HA . 36771 1 459 . 1 . 1 47 47 ASP HB2 H 1 3.258 0.012 . 2 . . . . A 66 ASP HB2 . 36771 1 460 . 1 . 1 47 47 ASP HB3 H 1 2.617 0.013 . 2 . . . . A 66 ASP HB3 . 36771 1 461 . 1 . 1 47 47 ASP C C 13 173.661 0.002 . 1 . . . . A 66 ASP C . 36771 1 462 . 1 . 1 47 47 ASP CA C 13 52.548 0.001 . 1 . . . . A 66 ASP CA . 36771 1 463 . 1 . 1 47 47 ASP CB C 13 40.211 0.015 . 1 . . . . A 66 ASP CB . 36771 1 464 . 1 . 1 47 47 ASP N N 15 117.617 0.008 . 1 . . . . A 66 ASP N . 36771 1 465 . 1 . 1 48 48 GLY H H 1 7.744 0.005 . 1 . . . . A 67 GLY H . 36771 1 466 . 1 . 1 48 48 GLY HA2 H 1 4.658 0.010 . 2 . . . . A 67 GLY HA2 . 36771 1 467 . 1 . 1 48 48 GLY HA3 H 1 3.874 0.012 . 2 . . . . A 67 GLY HA3 . 36771 1 468 . 1 . 1 48 48 GLY C C 13 177.552 0.002 . 1 . . . . A 67 GLY C . 36771 1 469 . 1 . 1 48 48 GLY CA C 13 44.984 0.018 . 1 . . . . A 67 GLY CA . 36771 1 470 . 1 . 1 48 48 GLY N N 15 104.704 0.016 . 1 . . . . A 67 GLY N . 36771 1 471 . 1 . 1 49 49 PRO HA H 1 4.468 0.014 . 1 . . . . A 68 PRO HA . 36771 1 472 . 1 . 1 49 49 PRO HB2 H 1 2.467 0.012 . 2 . . . . A 68 PRO HB2 . 36771 1 473 . 1 . 1 49 49 PRO HB3 H 1 2.229 0.004 . 2 . . . . A 68 PRO HB3 . 36771 1 474 . 1 . 1 49 49 PRO HG2 H 1 2.243 0.007 . 2 . . . . A 68 PRO HG2 . 36771 1 475 . 1 . 1 49 49 PRO HG3 H 1 2.243 0.007 . 2 . . . . A 68 PRO HG3 . 36771 1 476 . 1 . 1 49 49 PRO CA C 13 65.095 0.004 . 1 . . . . A 68 PRO CA . 36771 1 477 . 1 . 1 49 49 PRO CB C 13 31.848 0.002 . 1 . . . . A 68 PRO CB . 36771 1 478 . 1 . 1 49 49 PRO CG C 13 27.719 0.025 . 1 . . . . A 68 PRO CG . 36771 1 479 . 1 . 1 49 49 PRO CD C 13 50.323 0.002 . 1 . . . . A 68 PRO CD . 36771 1 480 . 1 . 1 50 50 ASP H H 1 8.631 0.003 . 1 . . . . A 69 ASP H . 36771 1 481 . 1 . 1 50 50 ASP HA H 1 4.741 0.008 . 1 . . . . A 69 ASP HA . 36771 1 482 . 1 . 1 50 50 ASP HB2 H 1 2.261 0.002 . 2 . . . . A 69 ASP HB2 . 36771 1 483 . 1 . 1 50 50 ASP HB3 H 1 2.690 0.005 . 2 . . . . A 69 ASP HB3 . 36771 1 484 . 1 . 1 50 50 ASP C C 13 177.868 0.002 . 1 . . . . A 69 ASP C . 36771 1 485 . 1 . 1 50 50 ASP CA C 13 54.239 0.002 . 1 . . . . A 69 ASP CA . 36771 1 486 . 1 . 1 50 50 ASP CB C 13 41.126 0.060 . 1 . . . . A 69 ASP CB . 36771 1 487 . 1 . 1 50 50 ASP N N 15 116.095 0.016 . 1 . . . . A 69 ASP N . 36771 1 488 . 1 . 1 51 51 ALA H H 1 7.710 0.008 . 1 . . . . A 70 ALA H . 36771 1 489 . 1 . 1 51 51 ALA HA H 1 3.368 0.007 . 1 . . . . A 70 ALA HA . 36771 1 490 . 1 . 1 51 51 ALA HB1 H 1 1.337 0.012 . 1 . . . . A 70 ALA HB1 . 36771 1 491 . 1 . 1 51 51 ALA HB2 H 1 1.337 0.012 . 1 . . . . A 70 ALA HB2 . 36771 1 492 . 1 . 1 51 51 ALA HB3 H 1 1.337 0.012 . 1 . . . . A 70 ALA HB3 . 36771 1 493 . 1 . 1 51 51 ALA C C 13 175.750 0.002 . 1 . . . . A 70 ALA C . 36771 1 494 . 1 . 1 51 51 ALA CA C 13 53.138 0.039 . 1 . . . . A 70 ALA CA . 36771 1 495 . 1 . 1 51 51 ALA CB C 13 19.546 0.015 . 1 . . . . A 70 ALA CB . 36771 1 496 . 1 . 1 51 51 ALA N N 15 120.614 0.018 . 1 . . . . A 70 ALA N . 36771 1 497 . 1 . 1 52 52 HIS H H 1 7.178 0.005 . 1 . . . . A 71 HIS H . 36771 1 498 . 1 . 1 52 52 HIS HA H 1 4.097 0.001 . 1 . . . . A 71 HIS HA . 36771 1 499 . 1 . 1 52 52 HIS HB2 H 1 3.063 0.006 . 2 . . . . A 71 HIS HB2 . 36771 1 500 . 1 . 1 52 52 HIS HB3 H 1 3.011 0.003 . 2 . . . . A 71 HIS HB3 . 36771 1 501 . 1 . 1 52 52 HIS C C 13 178.223 0.002 . 1 . . . . A 71 HIS C . 36771 1 502 . 1 . 1 52 52 HIS CA C 13 57.496 0.001 . 1 . . . . A 71 HIS CA . 36771 1 503 . 1 . 1 52 52 HIS CB C 13 29.519 0.001 . 1 . . . . A 71 HIS CB . 36771 1 504 . 1 . 1 52 52 HIS N N 15 114.885 0.001 . 1 . . . . A 71 HIS N . 36771 1 505 . 1 . 1 53 53 ASP H H 1 8.320 0.006 . 1 . . . . A 72 ASP H . 36771 1 506 . 1 . 1 53 53 ASP HA H 1 4.089 0.006 . 1 . . . . A 72 ASP HA . 36771 1 507 . 1 . 1 53 53 ASP HB2 H 1 2.550 0.010 . 2 . . . . A 72 ASP HB2 . 36771 1 508 . 1 . 1 53 53 ASP HB3 H 1 2.448 0.006 . 2 . . . . A 72 ASP HB3 . 36771 1 509 . 1 . 1 53 53 ASP C C 13 174.194 0.002 . 1 . . . . A 72 ASP C . 36771 1 510 . 1 . 1 53 53 ASP CA C 13 55.070 0.010 . 1 . . . . A 72 ASP CA . 36771 1 511 . 1 . 1 53 53 ASP CB C 13 39.941 0.001 . 1 . . . . A 72 ASP CB . 36771 1 512 . 1 . 1 53 53 ASP N N 15 116.064 0.007 . 1 . . . . A 72 ASP N . 36771 1 513 . 1 . 1 54 54 LEU H H 1 6.728 0.005 . 1 . . . . A 73 LEU H . 36771 1 514 . 1 . 1 54 54 LEU HA H 1 3.694 0.006 . 1 . . . . A 73 LEU HA . 36771 1 515 . 1 . 1 54 54 LEU HB2 H 1 -0.055 0.003 . 2 . . . . A 73 LEU HB2 . 36771 1 516 . 1 . 1 54 54 LEU HB3 H 1 0.499 0.006 . 2 . . . . A 73 LEU HB3 . 36771 1 517 . 1 . 1 54 54 LEU HG H 1 0.880 0.006 . 1 . . . . A 73 LEU HG . 36771 1 518 . 1 . 1 54 54 LEU HD11 H 1 -0.591 0.010 . 2 . . . . A 73 LEU HD11 . 36771 1 519 . 1 . 1 54 54 LEU HD12 H 1 -0.591 0.010 . 2 . . . . A 73 LEU HD12 . 36771 1 520 . 1 . 1 54 54 LEU HD13 H 1 -0.591 0.010 . 2 . . . . A 73 LEU HD13 . 36771 1 521 . 1 . 1 54 54 LEU HD21 H 1 0.024 0.005 . 2 . . . . A 73 LEU HD21 . 36771 1 522 . 1 . 1 54 54 LEU HD22 H 1 0.024 0.005 . 2 . . . . A 73 LEU HD22 . 36771 1 523 . 1 . 1 54 54 LEU HD23 H 1 0.024 0.005 . 2 . . . . A 73 LEU HD23 . 36771 1 524 . 1 . 1 54 54 LEU C C 13 174.732 0.002 . 1 . . . . A 73 LEU C . 36771 1 525 . 1 . 1 54 54 LEU CA C 13 54.622 0.020 . 1 . . . . A 73 LEU CA . 36771 1 526 . 1 . 1 54 54 LEU CB C 13 41.354 0.014 . 1 . . . . A 73 LEU CB . 36771 1 527 . 1 . 1 54 54 LEU CG C 13 25.890 0.001 . 1 . . . . A 73 LEU CG . 36771 1 528 . 1 . 1 54 54 LEU CD1 C 13 24.587 0.001 . 2 . . . . A 73 LEU CD1 . 36771 1 529 . 1 . 1 54 54 LEU CD2 C 13 22.065 0.020 . 2 . . . . A 73 LEU CD2 . 36771 1 530 . 1 . 1 54 54 LEU N N 15 118.885 0.014 . 1 . . . . A 73 LEU N . 36771 1 531 . 1 . 1 55 55 ASP H H 1 7.276 0.007 . 1 . . . . A 74 ASP H . 36771 1 532 . 1 . 1 55 55 ASP HA H 1 3.944 0.006 . 1 . . . . A 74 ASP HA . 36771 1 533 . 1 . 1 55 55 ASP HB2 H 1 1.979 0.004 . 2 . . . . A 74 ASP HB2 . 36771 1 534 . 1 . 1 55 55 ASP HB3 H 1 2.237 0.002 . 2 . . . . A 74 ASP HB3 . 36771 1 535 . 1 . 1 55 55 ASP C C 13 174.750 0.002 . 1 . . . . A 74 ASP C . 36771 1 536 . 1 . 1 55 55 ASP CA C 13 50.790 0.017 . 1 . . . . A 74 ASP CA . 36771 1 537 . 1 . 1 55 55 ASP CB C 13 43.970 0.020 . 1 . . . . A 74 ASP CB . 36771 1 538 . 1 . 1 55 55 ASP N N 15 120.928 0.006 . 1 . . . . A 74 ASP N . 36771 1 539 . 1 . 1 56 56 PRO HA H 1 4.406 0.002 . 1 . . . . A 75 PRO HA . 36771 1 540 . 1 . 1 56 56 PRO HB2 H 1 0.962 0.004 . 2 . . . . A 75 PRO HB2 . 36771 1 541 . 1 . 1 56 56 PRO HB3 H 1 1.825 0.001 . 2 . . . . A 75 PRO HB3 . 36771 1 542 . 1 . 1 56 56 PRO CA C 13 62.086 0.002 . 1 . . . . A 75 PRO CA . 36771 1 543 . 1 . 1 56 56 PRO CB C 13 32.602 0.001 . 1 . . . . A 75 PRO CB . 36771 1 544 . 1 . 1 57 57 PRO HA H 1 3.366 0.003 . 1 . . . . A 76 PRO HA . 36771 1 545 . 1 . 1 57 57 PRO HB2 H 1 1.265 0.010 . 2 . . . . A 76 PRO HB2 . 36771 1 546 . 1 . 1 57 57 PRO HB3 H 1 1.798 0.007 . 2 . . . . A 76 PRO HB3 . 36771 1 547 . 1 . 1 57 57 PRO HG2 H 1 1.640 0.012 . 2 . . . . A 76 PRO HG2 . 36771 1 548 . 1 . 1 57 57 PRO HG3 H 1 1.498 0.003 . 2 . . . . A 76 PRO HG3 . 36771 1 549 . 1 . 1 57 57 PRO HD2 H 1 3.018 0.006 . 2 . . . . A 76 PRO HD2 . 36771 1 550 . 1 . 1 57 57 PRO HD3 H 1 3.293 0.010 . 2 . . . . A 76 PRO HD3 . 36771 1 551 . 1 . 1 57 57 PRO CA C 13 60.598 0.006 . 1 . . . . A 76 PRO CA . 36771 1 552 . 1 . 1 57 57 PRO CB C 13 31.858 0.057 . 1 . . . . A 76 PRO CB . 36771 1 553 . 1 . 1 57 57 PRO CG C 13 27.091 0.013 . 1 . . . . A 76 PRO CG . 36771 1 554 . 1 . 1 57 57 PRO CD C 13 49.354 0.017 . 1 . . . . A 76 PRO CD . 36771 1 555 . 1 . 1 58 58 VAL H H 1 7.450 0.005 . 1 . . . . A 77 VAL H . 36771 1 556 . 1 . 1 58 58 VAL HA H 1 3.945 0.007 . 1 . . . . A 77 VAL HA . 36771 1 557 . 1 . 1 58 58 VAL HB H 1 1.430 0.001 . 1 . . . . A 77 VAL HB . 36771 1 558 . 1 . 1 58 58 VAL HG11 H 1 -1.546 0.007 . 2 . . . . A 77 VAL HG11 . 36771 1 559 . 1 . 1 58 58 VAL HG12 H 1 -1.546 0.007 . 2 . . . . A 77 VAL HG12 . 36771 1 560 . 1 . 1 58 58 VAL HG13 H 1 -1.546 0.007 . 2 . . . . A 77 VAL HG13 . 36771 1 561 . 1 . 1 58 58 VAL HG21 H 1 0.486 0.012 . 2 . . . . A 77 VAL HG21 . 36771 1 562 . 1 . 1 58 58 VAL HG22 H 1 0.486 0.012 . 2 . . . . A 77 VAL HG22 . 36771 1 563 . 1 . 1 58 58 VAL HG23 H 1 0.486 0.012 . 2 . . . . A 77 VAL HG23 . 36771 1 564 . 1 . 1 58 58 VAL C C 13 175.915 0.002 . 1 . . . . A 77 VAL C . 36771 1 565 . 1 . 1 58 58 VAL CA C 13 64.000 0.023 . 1 . . . . A 77 VAL CA . 36771 1 566 . 1 . 1 58 58 VAL CB C 13 29.409 0.001 . 1 . . . . A 77 VAL CB . 36771 1 567 . 1 . 1 58 58 VAL CG1 C 13 22.824 0.031 . 2 . . . . A 77 VAL CG1 . 36771 1 568 . 1 . 1 58 58 VAL CG2 C 13 21.381 0.001 . 2 . . . . A 77 VAL CG2 . 36771 1 569 . 1 . 1 58 58 VAL N N 15 118.024 0.019 . 1 . . . . A 77 VAL N . 36771 1 570 . 1 . 1 59 59 ALA HA H 1 4.319 0.006 . 1 . . . . A 78 ALA HA . 36771 1 571 . 1 . 1 59 59 ALA HB1 H 1 1.633 0.001 . 1 . . . . A 78 ALA HB1 . 36771 1 572 . 1 . 1 59 59 ALA HB2 H 1 1.633 0.001 . 1 . . . . A 78 ALA HB2 . 36771 1 573 . 1 . 1 59 59 ALA HB3 H 1 1.633 0.001 . 1 . . . . A 78 ALA HB3 . 36771 1 574 . 1 . 1 59 59 ALA CA C 13 53.038 0.002 . 1 . . . . A 78 ALA CA . 36771 1 575 . 1 . 1 59 59 ALA CB C 13 21.769 0.011 . 1 . . . . A 78 ALA CB . 36771 1 576 . 1 . 1 60 60 ASP H H 1 9.363 0.002 . 1 . . . . A 79 ASP H . 36771 1 577 . 1 . 1 60 60 ASP HA H 1 5.676 0.002 . 1 . . . . A 79 ASP HA . 36771 1 578 . 1 . 1 60 60 ASP HB2 H 1 3.509 0.008 . 2 . . . . A 79 ASP HB2 . 36771 1 579 . 1 . 1 60 60 ASP HB3 H 1 3.264 0.009 . 2 . . . . A 79 ASP HB3 . 36771 1 580 . 1 . 1 60 60 ASP C C 13 177.508 0.002 . 1 . . . . A 79 ASP C . 36771 1 581 . 1 . 1 60 60 ASP CA C 13 55.066 0.017 . 1 . . . . A 79 ASP CA . 36771 1 582 . 1 . 1 60 60 ASP CB C 13 41.427 0.027 . 1 . . . . A 79 ASP CB . 36771 1 583 . 1 . 1 60 60 ASP N N 15 123.261 0.009 . 1 . . . . A 79 ASP N . 36771 1 584 . 1 . 1 61 61 LEU H H 1 10.258 0.007 . 1 . . . . A 80 LEU H . 36771 1 585 . 1 . 1 61 61 LEU HA H 1 5.213 0.010 . 1 . . . . A 80 LEU HA . 36771 1 586 . 1 . 1 61 61 LEU HB2 H 1 2.253 0.007 . 2 . . . . A 80 LEU HB2 . 36771 1 587 . 1 . 1 61 61 LEU HB3 H 1 3.568 0.011 . 2 . . . . A 80 LEU HB3 . 36771 1 588 . 1 . 1 61 61 LEU HG H 1 6.003 0.012 . 1 . . . . A 80 LEU HG . 36771 1 589 . 1 . 1 61 61 LEU HD11 H 1 2.420 0.003 . 2 . . . . A 80 LEU HD11 . 36771 1 590 . 1 . 1 61 61 LEU HD12 H 1 2.420 0.003 . 2 . . . . A 80 LEU HD12 . 36771 1 591 . 1 . 1 61 61 LEU HD13 H 1 2.420 0.003 . 2 . . . . A 80 LEU HD13 . 36771 1 592 . 1 . 1 61 61 LEU HD21 H 1 3.401 0.001 . 2 . . . . A 80 LEU HD21 . 36771 1 593 . 1 . 1 61 61 LEU HD22 H 1 3.401 0.001 . 2 . . . . A 80 LEU HD22 . 36771 1 594 . 1 . 1 61 61 LEU HD23 H 1 3.401 0.001 . 2 . . . . A 80 LEU HD23 . 36771 1 595 . 1 . 1 61 61 LEU C C 13 178.176 0.002 . 1 . . . . A 80 LEU C . 36771 1 596 . 1 . 1 61 61 LEU CA C 13 58.395 0.010 . 1 . . . . A 80 LEU CA . 36771 1 597 . 1 . 1 61 61 LEU CB C 13 44.061 0.021 . 1 . . . . A 80 LEU CB . 36771 1 598 . 1 . 1 61 61 LEU CG C 13 29.218 0.001 . 1 . . . . A 80 LEU CG . 36771 1 599 . 1 . 1 61 61 LEU CD1 C 13 26.809 0.001 . 2 . . . . A 80 LEU CD1 . 36771 1 600 . 1 . 1 61 61 LEU CD2 C 13 23.400 0.001 . 2 . . . . A 80 LEU CD2 . 36771 1 601 . 1 . 1 61 61 LEU N N 15 126.875 0.015 . 1 . . . . A 80 LEU N . 36771 1 602 . 1 . 1 62 62 VAL H H 1 8.848 0.003 . 1 . . . . A 81 VAL H . 36771 1 603 . 1 . 1 62 62 VAL HA H 1 3.838 0.008 . 1 . . . . A 81 VAL HA . 36771 1 604 . 1 . 1 62 62 VAL HB H 1 2.710 0.006 . 1 . . . . A 81 VAL HB . 36771 1 605 . 1 . 1 62 62 VAL HG11 H 1 1.362 0.006 . 2 . . . . A 81 VAL HG11 . 36771 1 606 . 1 . 1 62 62 VAL HG12 H 1 1.362 0.006 . 2 . . . . A 81 VAL HG12 . 36771 1 607 . 1 . 1 62 62 VAL HG13 H 1 1.362 0.006 . 2 . . . . A 81 VAL HG13 . 36771 1 608 . 1 . 1 62 62 VAL HG21 H 1 1.156 0.005 . 2 . . . . A 81 VAL HG21 . 36771 1 609 . 1 . 1 62 62 VAL HG22 H 1 1.156 0.005 . 2 . . . . A 81 VAL HG22 . 36771 1 610 . 1 . 1 62 62 VAL HG23 H 1 1.156 0.005 . 2 . . . . A 81 VAL HG23 . 36771 1 611 . 1 . 1 62 62 VAL C C 13 179.590 0.002 . 1 . . . . A 81 VAL C . 36771 1 612 . 1 . 1 62 62 VAL CA C 13 66.974 0.018 . 1 . . . . A 81 VAL CA . 36771 1 613 . 1 . 1 62 62 VAL CB C 13 31.701 0.009 . 1 . . . . A 81 VAL CB . 36771 1 614 . 1 . 1 62 62 VAL CG1 C 13 24.083 0.015 . 2 . . . . A 81 VAL CG1 . 36771 1 615 . 1 . 1 62 62 VAL CG2 C 13 22.113 0.025 . 2 . . . . A 81 VAL CG2 . 36771 1 616 . 1 . 1 62 62 VAL N N 15 121.337 0.016 . 1 . . . . A 81 VAL N . 36771 1 617 . 1 . 1 63 63 GLU H H 1 7.901 0.009 . 1 . . . . A 82 GLU H . 36771 1 618 . 1 . 1 63 63 GLU HA H 1 4.208 0.008 . 1 . . . . A 82 GLU HA . 36771 1 619 . 1 . 1 63 63 GLU HB2 H 1 2.073 0.009 . 2 . . . . A 82 GLU HB2 . 36771 1 620 . 1 . 1 63 63 GLU HB3 H 1 2.116 0.010 . 2 . . . . A 82 GLU HB3 . 36771 1 621 . 1 . 1 63 63 GLU HG2 H 1 2.139 0.009 . 2 . . . . A 82 GLU HG2 . 36771 1 622 . 1 . 1 63 63 GLU HG3 H 1 2.139 0.009 . 2 . . . . A 82 GLU HG3 . 36771 1 623 . 1 . 1 63 63 GLU C C 13 177.793 0.002 . 1 . . . . A 82 GLU C . 36771 1 624 . 1 . 1 63 63 GLU CA C 13 58.078 0.001 . 1 . . . . A 82 GLU CA . 36771 1 625 . 1 . 1 63 63 GLU CB C 13 30.252 0.002 . 1 . . . . A 82 GLU CB . 36771 1 626 . 1 . 1 63 63 GLU CG C 13 35.621 0.003 . 1 . . . . A 82 GLU CG . 36771 1 627 . 1 . 1 63 63 GLU N N 15 117.967 0.016 . 1 . . . . A 82 GLU N . 36771 1 628 . 1 . 1 64 64 HIS H H 1 8.241 0.014 . 1 . . . . A 83 HIS H . 36771 1 629 . 1 . 1 64 64 HIS HA H 1 4.787 0.013 . 1 . . . . A 83 HIS HA . 36771 1 630 . 1 . 1 64 64 HIS HB2 H 1 3.436 0.004 . 2 . . . . A 83 HIS HB2 . 36771 1 631 . 1 . 1 64 64 HIS HB3 H 1 3.632 0.006 . 2 . . . . A 83 HIS HB3 . 36771 1 632 . 1 . 1 64 64 HIS C C 13 178.859 0.002 . 1 . . . . A 83 HIS C . 36771 1 633 . 1 . 1 64 64 HIS CA C 13 59.072 0.001 . 1 . . . . A 83 HIS CA . 36771 1 634 . 1 . 1 64 64 HIS CB C 13 32.032 0.009 . 1 . . . . A 83 HIS CB . 36771 1 635 . 1 . 1 64 64 HIS N N 15 112.572 0.018 . 1 . . . . A 83 HIS N . 36771 1 636 . 1 . 1 65 65 ALA H H 1 8.816 0.007 . 1 . . . . A 84 ALA H . 36771 1 637 . 1 . 1 65 65 ALA HA H 1 4.402 0.007 . 1 . . . . A 84 ALA HA . 36771 1 638 . 1 . 1 65 65 ALA HB1 H 1 1.549 0.004 . 1 . . . . A 84 ALA HB1 . 36771 1 639 . 1 . 1 65 65 ALA HB2 H 1 1.549 0.004 . 1 . . . . A 84 ALA HB2 . 36771 1 640 . 1 . 1 65 65 ALA HB3 H 1 1.549 0.004 . 1 . . . . A 84 ALA HB3 . 36771 1 641 . 1 . 1 65 65 ALA C C 13 177.384 0.002 . 1 . . . . A 84 ALA C . 36771 1 642 . 1 . 1 65 65 ALA CA C 13 57.749 0.001 . 1 . . . . A 84 ALA CA . 36771 1 643 . 1 . 1 65 65 ALA CB C 13 15.542 0.024 . 1 . . . . A 84 ALA CB . 36771 1 644 . 1 . 1 65 65 ALA N N 15 122.426 0.008 . 1 . . . . A 84 ALA N . 36771 1 645 . 1 . 1 66 66 PRO HA H 1 4.312 0.012 . 1 . . . . A 85 PRO HA . 36771 1 646 . 1 . 1 66 66 PRO HB2 H 1 1.243 0.002 . 2 . . . . A 85 PRO HB2 . 36771 1 647 . 1 . 1 66 66 PRO HB3 H 1 2.347 0.006 . 2 . . . . A 85 PRO HB3 . 36771 1 648 . 1 . 1 66 66 PRO HG2 H 1 1.870 0.006 . 2 . . . . A 85 PRO HG2 . 36771 1 649 . 1 . 1 66 66 PRO HG3 H 1 1.870 0.006 . 2 . . . . A 85 PRO HG3 . 36771 1 650 . 1 . 1 66 66 PRO HD2 H 1 3.722 0.008 . 2 . . . . A 85 PRO HD2 . 36771 1 651 . 1 . 1 66 66 PRO HD3 H 1 3.317 0.003 . 2 . . . . A 85 PRO HD3 . 36771 1 652 . 1 . 1 66 66 PRO CA C 13 65.476 0.001 . 1 . . . . A 85 PRO CA . 36771 1 653 . 1 . 1 66 66 PRO CB C 13 31.670 0.035 . 1 . . . . A 85 PRO CB . 36771 1 654 . 1 . 1 66 66 PRO CG C 13 28.371 0.001 . 1 . . . . A 85 PRO CG . 36771 1 655 . 1 . 1 66 66 PRO CD C 13 51.799 0.032 . 1 . . . . A 85 PRO CD . 36771 1 656 . 1 . 1 67 67 HIS H H 1 7.467 0.005 . 1 . . . . A 86 HIS H . 36771 1 657 . 1 . 1 67 67 HIS HA H 1 4.602 0.010 . 1 . . . . A 86 HIS HA . 36771 1 658 . 1 . 1 67 67 HIS HB2 H 1 3.184 0.025 . 2 . . . . A 86 HIS HB2 . 36771 1 659 . 1 . 1 67 67 HIS HB3 H 1 2.937 0.022 . 2 . . . . A 86 HIS HB3 . 36771 1 660 . 1 . 1 67 67 HIS C C 13 176.839 0.002 . 1 . . . . A 86 HIS C . 36771 1 661 . 1 . 1 67 67 HIS CA C 13 55.474 0.001 . 1 . . . . A 86 HIS CA . 36771 1 662 . 1 . 1 67 67 HIS CB C 13 30.413 0.002 . 1 . . . . A 86 HIS CB . 36771 1 663 . 1 . 1 67 67 HIS N N 15 112.720 0.007 . 1 . . . . A 86 HIS N . 36771 1 664 . 1 . 1 68 68 HIS H H 1 7.847 0.002 . 1 . . . . A 87 HIS H . 36771 1 665 . 1 . 1 68 68 HIS HA H 1 5.281 0.008 . 1 . . . . A 87 HIS HA . 36771 1 666 . 1 . 1 68 68 HIS HB2 H 1 2.760 0.007 . 2 . . . . A 87 HIS HB2 . 36771 1 667 . 1 . 1 68 68 HIS HB3 H 1 3.078 0.012 . 2 . . . . A 87 HIS HB3 . 36771 1 668 . 1 . 1 68 68 HIS C C 13 174.278 0.002 . 1 . . . . A 87 HIS C . 36771 1 669 . 1 . 1 68 68 HIS CA C 13 53.868 0.001 . 1 . . . . A 87 HIS CA . 36771 1 670 . 1 . 1 68 68 HIS CB C 13 33.317 0.028 . 1 . . . . A 87 HIS CB . 36771 1 671 . 1 . 1 68 68 HIS N N 15 116.837 0.015 . 1 . . . . A 87 HIS N . 36771 1 672 . 1 . 1 69 69 SER H H 1 9.767 0.003 . 1 . . . . A 88 SER H . 36771 1 673 . 1 . 1 69 69 SER HA H 1 4.544 0.004 . 1 . . . . A 88 SER HA . 36771 1 674 . 1 . 1 69 69 SER HB2 H 1 4.127 0.020 . 2 . . . . A 88 SER HB2 . 36771 1 675 . 1 . 1 69 69 SER HB3 H 1 4.123 0.018 . 2 . . . . A 88 SER HB3 . 36771 1 676 . 1 . 1 69 69 SER C C 13 174.727 0.002 . 1 . . . . A 88 SER C . 36771 1 677 . 1 . 1 69 69 SER CA C 13 57.490 0.001 . 1 . . . . A 88 SER CA . 36771 1 678 . 1 . 1 69 69 SER CB C 13 65.338 0.010 . 1 . . . . A 88 SER CB . 36771 1 679 . 1 . 1 69 69 SER N N 15 120.995 0.015 . 1 . . . . A 88 SER N . 36771 1 680 . 1 . 1 70 70 ASP H H 1 9.447 0.007 . 1 . . . . A 89 ASP H . 36771 1 681 . 1 . 1 70 70 ASP HA H 1 4.182 0.014 . 1 . . . . A 89 ASP HA . 36771 1 682 . 1 . 1 70 70 ASP HB2 H 1 2.946 0.005 . 2 . . . . A 89 ASP HB2 . 36771 1 683 . 1 . 1 70 70 ASP HB3 H 1 2.763 0.008 . 2 . . . . A 89 ASP HB3 . 36771 1 684 . 1 . 1 70 70 ASP C C 13 174.495 0.002 . 1 . . . . A 89 ASP C . 36771 1 685 . 1 . 1 70 70 ASP CA C 13 58.356 0.001 . 1 . . . . A 89 ASP CA . 36771 1 686 . 1 . 1 70 70 ASP CB C 13 40.311 0.017 . 1 . . . . A 89 ASP CB . 36771 1 687 . 1 . 1 70 70 ASP N N 15 121.457 0.002 . 1 . . . . A 89 ASP N . 36771 1 688 . 1 . 1 71 71 GLY H H 1 9.091 0.012 . 1 . . . . A 90 GLY H . 36771 1 689 . 1 . 1 71 71 GLY HA2 H 1 4.465 0.014 . 2 . . . . A 90 GLY HA2 . 36771 1 690 . 1 . 1 71 71 GLY HA3 H 1 3.906 0.011 . 2 . . . . A 90 GLY HA3 . 36771 1 691 . 1 . 1 71 71 GLY C C 13 178.104 0.002 . 1 . . . . A 90 GLY C . 36771 1 692 . 1 . 1 71 71 GLY CA C 13 47.557 0.029 . 1 . . . . A 90 GLY CA . 36771 1 693 . 1 . 1 71 71 GLY N N 15 107.284 0.005 . 1 . . . . A 90 GLY N . 36771 1 694 . 1 . 1 72 72 ASP H H 1 7.659 0.007 . 1 . . . . A 91 ASP H . 36771 1 695 . 1 . 1 72 72 ASP HA H 1 4.090 0.011 . 1 . . . . A 91 ASP HA . 36771 1 696 . 1 . 1 72 72 ASP HB2 H 1 2.841 0.007 . 2 . . . . A 91 ASP HB2 . 36771 1 697 . 1 . 1 72 72 ASP HB3 H 1 3.216 0.018 . 2 . . . . A 91 ASP HB3 . 36771 1 698 . 1 . 1 72 72 ASP C C 13 176.571 0.002 . 1 . . . . A 91 ASP C . 36771 1 699 . 1 . 1 72 72 ASP CA C 13 56.480 0.001 . 1 . . . . A 91 ASP CA . 36771 1 700 . 1 . 1 72 72 ASP CB C 13 42.782 0.020 . 1 . . . . A 91 ASP CB . 36771 1 701 . 1 . 1 72 72 ASP N N 15 122.602 0.010 . 1 . . . . A 91 ASP N . 36771 1 702 . 1 . 1 73 73 LEU H H 1 7.971 0.009 . 1 . . . . A 92 LEU H . 36771 1 703 . 1 . 1 73 73 LEU HA H 1 3.283 0.010 . 1 . . . . A 92 LEU HA . 36771 1 704 . 1 . 1 73 73 LEU HB2 H 1 0.533 0.010 . 2 . . . . A 92 LEU HB2 . 36771 1 705 . 1 . 1 73 73 LEU HB3 H 1 1.849 0.009 . 2 . . . . A 92 LEU HB3 . 36771 1 706 . 1 . 1 73 73 LEU HG H 1 0.793 0.008 . 1 . . . . A 92 LEU HG . 36771 1 707 . 1 . 1 73 73 LEU HD11 H 1 0.560 0.008 . 2 . . . . A 92 LEU HD11 . 36771 1 708 . 1 . 1 73 73 LEU HD12 H 1 0.560 0.008 . 2 . . . . A 92 LEU HD12 . 36771 1 709 . 1 . 1 73 73 LEU HD13 H 1 0.560 0.008 . 2 . . . . A 92 LEU HD13 . 36771 1 710 . 1 . 1 73 73 LEU HD21 H 1 0.559 0.008 . 2 . . . . A 92 LEU HD21 . 36771 1 711 . 1 . 1 73 73 LEU HD22 H 1 0.559 0.008 . 2 . . . . A 92 LEU HD22 . 36771 1 712 . 1 . 1 73 73 LEU HD23 H 1 0.559 0.008 . 2 . . . . A 92 LEU HD23 . 36771 1 713 . 1 . 1 73 73 LEU C C 13 177.103 0.002 . 1 . . . . A 92 LEU C . 36771 1 714 . 1 . 1 73 73 LEU CA C 13 58.354 0.033 . 1 . . . . A 92 LEU CA . 36771 1 715 . 1 . 1 73 73 LEU CB C 13 42.595 0.026 . 1 . . . . A 92 LEU CB . 36771 1 716 . 1 . 1 73 73 LEU CG C 13 25.353 0.001 . 1 . . . . A 92 LEU CG . 36771 1 717 . 1 . 1 73 73 LEU CD1 C 13 22.874 0.014 . 2 . . . . A 92 LEU CD1 . 36771 1 718 . 1 . 1 73 73 LEU CD2 C 13 22.872 0.018 . 2 . . . . A 92 LEU CD2 . 36771 1 719 . 1 . 1 73 73 LEU N N 15 114.901 0.009 . 1 . . . . A 92 LEU N . 36771 1 720 . 1 . 1 74 74 ALA H H 1 8.316 0.006 . 1 . . . . A 93 ALA H . 36771 1 721 . 1 . 1 74 74 ALA HA H 1 2.694 0.006 . 1 . . . . A 93 ALA HA . 36771 1 722 . 1 . 1 74 74 ALA HB1 H 1 0.477 0.010 . 1 . . . . A 93 ALA HB1 . 36771 1 723 . 1 . 1 74 74 ALA HB2 H 1 0.477 0.010 . 1 . . . . A 93 ALA HB2 . 36771 1 724 . 1 . 1 74 74 ALA HB3 H 1 0.477 0.010 . 1 . . . . A 93 ALA HB3 . 36771 1 725 . 1 . 1 74 74 ALA C C 13 178.075 0.002 . 1 . . . . A 93 ALA C . 36771 1 726 . 1 . 1 74 74 ALA CA C 13 54.841 0.014 . 1 . . . . A 93 ALA CA . 36771 1 727 . 1 . 1 74 74 ALA CB C 13 18.091 0.029 . 1 . . . . A 93 ALA CB . 36771 1 728 . 1 . 1 74 74 ALA N N 15 118.350 0.009 . 1 . . . . A 93 ALA N . 36771 1 729 . 1 . 1 75 75 TYR H H 1 7.684 0.007 . 1 . . . . A 94 TYR H . 36771 1 730 . 1 . 1 75 75 TYR HA H 1 3.866 0.006 . 1 . . . . A 94 TYR HA . 36771 1 731 . 1 . 1 75 75 TYR HB2 H 1 3.236 0.011 . 2 . . . . A 94 TYR HB2 . 36771 1 732 . 1 . 1 75 75 TYR HB3 H 1 3.104 0.005 . 2 . . . . A 94 TYR HB3 . 36771 1 733 . 1 . 1 75 75 TYR C C 13 178.500 0.002 . 1 . . . . A 94 TYR C . 36771 1 734 . 1 . 1 75 75 TYR CA C 13 62.264 0.024 . 1 . . . . A 94 TYR CA . 36771 1 735 . 1 . 1 75 75 TYR CB C 13 38.560 0.020 . 1 . . . . A 94 TYR CB . 36771 1 736 . 1 . 1 75 75 TYR N N 15 118.870 0.003 . 1 . . . . A 94 TYR N . 36771 1 737 . 1 . 1 76 76 ARG H H 1 7.914 0.003 . 1 . . . . A 95 ARG H . 36771 1 738 . 1 . 1 76 76 ARG HA H 1 4.373 0.010 . 1 . . . . A 95 ARG HA . 36771 1 739 . 1 . 1 76 76 ARG HB2 H 1 1.473 0.001 . 2 . . . . A 95 ARG HB2 . 36771 1 740 . 1 . 1 76 76 ARG HB3 H 1 1.410 0.002 . 2 . . . . A 95 ARG HB3 . 36771 1 741 . 1 . 1 76 76 ARG HD2 H 1 2.112 0.017 . 2 . . . . A 95 ARG HD2 . 36771 1 742 . 1 . 1 76 76 ARG HD3 H 1 2.029 0.011 . 2 . . . . A 95 ARG HD3 . 36771 1 743 . 1 . 1 76 76 ARG C C 13 177.146 0.002 . 1 . . . . A 95 ARG C . 36771 1 744 . 1 . 1 76 76 ARG CA C 13 60.105 0.002 . 1 . . . . A 95 ARG CA . 36771 1 745 . 1 . 1 76 76 ARG CB C 13 29.185 0.001 . 1 . . . . A 95 ARG CB . 36771 1 746 . 1 . 1 76 76 ARG CD C 13 44.722 0.001 . 1 . . . . A 95 ARG CD . 36771 1 747 . 1 . 1 76 76 ARG N N 15 117.464 0.007 . 1 . . . . A 95 ARG N . 36771 1 748 . 1 . 1 77 77 VAL H H 1 6.891 0.008 . 1 . . . . A 96 VAL H . 36771 1 749 . 1 . 1 77 77 VAL HA H 1 2.334 0.013 . 1 . . . . A 96 VAL HA . 36771 1 750 . 1 . 1 77 77 VAL HB H 1 1.108 0.008 . 1 . . . . A 96 VAL HB . 36771 1 751 . 1 . 1 77 77 VAL HG11 H 1 -1.231 0.010 . 2 . . . . A 96 VAL HG11 . 36771 1 752 . 1 . 1 77 77 VAL HG12 H 1 -1.231 0.010 . 2 . . . . A 96 VAL HG12 . 36771 1 753 . 1 . 1 77 77 VAL HG13 H 1 -1.231 0.010 . 2 . . . . A 96 VAL HG13 . 36771 1 754 . 1 . 1 77 77 VAL HG21 H 1 -2.278 0.009 . 2 . . . . A 96 VAL HG21 . 36771 1 755 . 1 . 1 77 77 VAL HG22 H 1 -2.278 0.009 . 2 . . . . A 96 VAL HG22 . 36771 1 756 . 1 . 1 77 77 VAL HG23 H 1 -2.278 0.009 . 2 . . . . A 96 VAL HG23 . 36771 1 757 . 1 . 1 77 77 VAL C C 13 178.875 0.002 . 1 . . . . A 96 VAL C . 36771 1 758 . 1 . 1 77 77 VAL CA C 13 65.512 0.024 . 1 . . . . A 96 VAL CA . 36771 1 759 . 1 . 1 77 77 VAL CB C 13 30.055 0.006 . 1 . . . . A 96 VAL CB . 36771 1 760 . 1 . 1 77 77 VAL CG1 C 13 20.770 0.021 . 2 . . . . A 96 VAL CG1 . 36771 1 761 . 1 . 1 77 77 VAL CG2 C 13 21.711 0.035 . 2 . . . . A 96 VAL CG2 . 36771 1 762 . 1 . 1 77 77 VAL N N 15 114.795 0.003 . 1 . . . . A 96 VAL N . 36771 1 763 . 1 . 1 78 78 ARG H H 1 8.463 0.005 . 1 . . . . A 97 ARG H . 36771 1 764 . 1 . 1 78 78 ARG HA H 1 3.507 0.010 . 1 . . . . A 97 ARG HA . 36771 1 765 . 1 . 1 78 78 ARG HB2 H 1 1.825 0.012 . 2 . . . . A 97 ARG HB2 . 36771 1 766 . 1 . 1 78 78 ARG HB3 H 1 1.768 0.019 . 2 . . . . A 97 ARG HB3 . 36771 1 767 . 1 . 1 78 78 ARG HG2 H 1 1.478 0.008 . 2 . . . . A 97 ARG HG2 . 36771 1 768 . 1 . 1 78 78 ARG HG3 H 1 1.398 0.010 . 2 . . . . A 97 ARG HG3 . 36771 1 769 . 1 . 1 78 78 ARG HD2 H 1 3.176 0.011 . 2 . . . . A 97 ARG HD2 . 36771 1 770 . 1 . 1 78 78 ARG HD3 H 1 3.148 0.015 . 2 . . . . A 97 ARG HD3 . 36771 1 771 . 1 . 1 78 78 ARG C C 13 176.085 0.002 . 1 . . . . A 97 ARG C . 36771 1 772 . 1 . 1 78 78 ARG CA C 13 60.075 0.008 . 1 . . . . A 97 ARG CA . 36771 1 773 . 1 . 1 78 78 ARG CB C 13 31.972 0.001 . 1 . . . . A 97 ARG CB . 36771 1 774 . 1 . 1 78 78 ARG CG C 13 28.666 0.001 . 1 . . . . A 97 ARG CG . 36771 1 775 . 1 . 1 78 78 ARG CD C 13 43.552 0.042 . 1 . . . . A 97 ARG CD . 36771 1 776 . 1 . 1 78 78 ARG N N 15 119.900 0.010 . 1 . . . . A 97 ARG N . 36771 1 777 . 1 . 1 79 79 ILE H H 1 8.930 0.010 . 1 . . . . A 98 ILE H . 36771 1 778 . 1 . 1 79 79 ILE HA H 1 4.653 0.011 . 1 . . . . A 98 ILE HA . 36771 1 779 . 1 . 1 79 79 ILE HB H 1 2.061 0.004 . 1 . . . . A 98 ILE HB . 36771 1 780 . 1 . 1 79 79 ILE HG12 H 1 1.276 0.008 . 2 . . . . A 98 ILE HG12 . 36771 1 781 . 1 . 1 79 79 ILE HG13 H 1 1.276 0.008 . 2 . . . . A 98 ILE HG13 . 36771 1 782 . 1 . 1 79 79 ILE HG21 H 1 1.444 0.007 . 1 . . . . A 98 ILE HG21 . 36771 1 783 . 1 . 1 79 79 ILE HG22 H 1 1.444 0.007 . 1 . . . . A 98 ILE HG22 . 36771 1 784 . 1 . 1 79 79 ILE HG23 H 1 1.444 0.007 . 1 . . . . A 98 ILE HG23 . 36771 1 785 . 1 . 1 79 79 ILE HD11 H 1 0.905 0.007 . 1 . . . . A 98 ILE HD11 . 36771 1 786 . 1 . 1 79 79 ILE HD12 H 1 0.905 0.007 . 1 . . . . A 98 ILE HD12 . 36771 1 787 . 1 . 1 79 79 ILE HD13 H 1 0.905 0.007 . 1 . . . . A 98 ILE HD13 . 36771 1 788 . 1 . 1 79 79 ILE C C 13 178.061 0.002 . 1 . . . . A 98 ILE C . 36771 1 789 . 1 . 1 79 79 ILE CA C 13 60.936 0.001 . 1 . . . . A 98 ILE CA . 36771 1 790 . 1 . 1 79 79 ILE CB C 13 38.575 0.001 . 1 . . . . A 98 ILE CB . 36771 1 791 . 1 . 1 79 79 ILE CG1 C 13 27.501 0.001 . 1 . . . . A 98 ILE CG1 . 36771 1 792 . 1 . 1 79 79 ILE CG2 C 13 17.883 0.005 . 1 . . . . A 98 ILE CG2 . 36771 1 793 . 1 . 1 79 79 ILE CD1 C 13 10.236 0.017 . 1 . . . . A 98 ILE CD1 . 36771 1 794 . 1 . 1 79 79 ILE N N 15 117.306 0.013 . 1 . . . . A 98 ILE N . 36771 1 795 . 1 . 1 80 80 GLY H H 1 8.840 0.011 . 1 . . . . A 99 GLY H . 36771 1 796 . 1 . 1 80 80 GLY HA2 H 1 6.838 0.008 . 2 . . . . A 99 GLY HA2 . 36771 1 797 . 1 . 1 80 80 GLY HA3 H 1 7.408 0.020 . 2 . . . . A 99 GLY HA3 . 36771 1 798 . 1 . 1 80 80 GLY C C 13 178.820 0.002 . 1 . . . . A 99 GLY C . 36771 1 799 . 1 . 1 80 80 GLY CA C 13 46.297 0.011 . 1 . . . . A 99 GLY CA . 36771 1 800 . 1 . 1 80 80 GLY N N 15 109.106 0.006 . 1 . . . . A 99 GLY N . 36771 1 801 . 1 . 1 81 81 ARG H H 1 10.949 0.010 . 1 . . . . A 100 ARG H . 36771 1 802 . 1 . 1 81 81 ARG HA H 1 4.507 0.001 . 1 . . . . A 100 ARG HA . 36771 1 803 . 1 . 1 81 81 ARG HB2 H 1 0.775 0.008 . 2 . . . . A 100 ARG HB2 . 36771 1 804 . 1 . 1 81 81 ARG HB3 H 1 1.315 0.008 . 2 . . . . A 100 ARG HB3 . 36771 1 805 . 1 . 1 81 81 ARG HG2 H 1 1.322 0.003 . 2 . . . . A 100 ARG HG2 . 36771 1 806 . 1 . 1 81 81 ARG HG3 H 1 1.322 0.003 . 2 . . . . A 100 ARG HG3 . 36771 1 807 . 1 . 1 81 81 ARG HD2 H 1 2.257 0.006 . 2 . . . . A 100 ARG HD2 . 36771 1 808 . 1 . 1 81 81 ARG HD3 H 1 1.776 0.009 . 2 . . . . A 100 ARG HD3 . 36771 1 809 . 1 . 1 81 81 ARG C C 13 173.091 0.002 . 1 . . . . A 100 ARG C . 36771 1 810 . 1 . 1 81 81 ARG CA C 13 58.933 0.001 . 1 . . . . A 100 ARG CA . 36771 1 811 . 1 . 1 81 81 ARG CB C 13 31.343 0.036 . 1 . . . . A 100 ARG CB . 36771 1 812 . 1 . 1 81 81 ARG CG C 13 26.820 0.001 . 1 . . . . A 100 ARG CG . 36771 1 813 . 1 . 1 81 81 ARG CD C 13 43.085 0.033 . 1 . . . . A 100 ARG CD . 36771 1 814 . 1 . 1 81 81 ARG N N 15 116.688 0.005 . 1 . . . . A 100 ARG N . 36771 1 815 . 1 . 1 83 83 PRO HA H 1 4.233 0.005 . 1 . . . . A 102 PRO HA . 36771 1 816 . 1 . 1 83 83 PRO HB2 H 1 1.653 0.008 . 2 . . . . A 102 PRO HB2 . 36771 1 817 . 1 . 1 83 83 PRO HB3 H 1 0.424 0.009 . 2 . . . . A 102 PRO HB3 . 36771 1 818 . 1 . 1 83 83 PRO HG2 H 1 1.178 0.006 . 2 . . . . A 102 PRO HG2 . 36771 1 819 . 1 . 1 83 83 PRO HG3 H 1 0.214 0.011 . 2 . . . . A 102 PRO HG3 . 36771 1 820 . 1 . 1 83 83 PRO HD2 H 1 3.345 0.013 . 2 . . . . A 102 PRO HD2 . 36771 1 821 . 1 . 1 83 83 PRO HD3 H 1 3.281 0.004 . 2 . . . . A 102 PRO HD3 . 36771 1 822 . 1 . 1 83 83 PRO CA C 13 63.071 0.011 . 1 . . . . A 102 PRO CA . 36771 1 823 . 1 . 1 83 83 PRO CB C 13 31.881 0.014 . 1 . . . . A 102 PRO CB . 36771 1 824 . 1 . 1 83 83 PRO CG C 13 25.909 0.017 . 1 . . . . A 102 PRO CG . 36771 1 825 . 1 . 1 83 83 PRO CD C 13 50.573 0.022 . 1 . . . . A 102 PRO CD . 36771 1 826 . 1 . 1 84 84 MET H H 1 7.913 0.003 . 1 . . . . A 103 MET H . 36771 1 827 . 1 . 1 84 84 MET HE1 H 1 0.709 0.007 . 1 . . . . A 103 MET HE1 . 36771 1 828 . 1 . 1 84 84 MET HE2 H 1 0.709 0.007 . 1 . . . . A 103 MET HE2 . 36771 1 829 . 1 . 1 84 84 MET HE3 H 1 0.709 0.007 . 1 . . . . A 103 MET HE3 . 36771 1 830 . 1 . 1 84 84 MET C C 13 176.223 0.002 . 1 . . . . A 103 MET C . 36771 1 831 . 1 . 1 84 84 MET CE C 13 15.881 0.016 . 1 . . . . A 103 MET CE . 36771 1 832 . 1 . 1 84 84 MET N N 15 120.034 0.017 . 1 . . . . A 103 MET N . 36771 1 833 . 1 . 1 85 85 PRO HA H 1 6.012 0.005 . 1 . . . . A 104 PRO HA . 36771 1 834 . 1 . 1 85 85 PRO HB2 H 1 3.483 0.003 . 2 . . . . A 104 PRO HB2 . 36771 1 835 . 1 . 1 85 85 PRO HB3 H 1 3.158 0.010 . 2 . . . . A 104 PRO HB3 . 36771 1 836 . 1 . 1 85 85 PRO HG2 H 1 4.004 0.001 . 2 . . . . A 104 PRO HG2 . 36771 1 837 . 1 . 1 85 85 PRO HG3 H 1 3.854 0.005 . 2 . . . . A 104 PRO HG3 . 36771 1 838 . 1 . 1 85 85 PRO CA C 13 65.835 0.030 . 1 . . . . A 104 PRO CA . 36771 1 839 . 1 . 1 85 85 PRO CB C 13 33.506 0.017 . 1 . . . . A 104 PRO CB . 36771 1 840 . 1 . 1 85 85 PRO CG C 13 30.693 0.020 . 1 . . . . A 104 PRO CG . 36771 1 841 . 1 . 1 86 86 GLY H H 1 9.337 0.007 . 1 . . . . A 105 GLY H . 36771 1 842 . 1 . 1 86 86 GLY HA2 H 1 5.971 0.010 . 2 . . . . A 105 GLY HA2 . 36771 1 843 . 1 . 1 86 86 GLY HA3 H 1 4.250 0.008 . 2 . . . . A 105 GLY HA3 . 36771 1 844 . 1 . 1 86 86 GLY C C 13 177.007 0.002 . 1 . . . . A 105 GLY C . 36771 1 845 . 1 . 1 86 86 GLY CA C 13 45.469 0.033 . 1 . . . . A 105 GLY CA . 36771 1 846 . 1 . 1 86 86 GLY N N 15 103.373 0.009 . 1 . . . . A 105 GLY N . 36771 1 847 . 1 . 1 87 87 PHE H H 1 9.354 0.005 . 1 . . . . A 106 PHE H . 36771 1 848 . 1 . 1 87 87 PHE HA H 1 4.742 0.009 . 1 . . . . A 106 PHE HA . 36771 1 849 . 1 . 1 87 87 PHE HB2 H 1 2.766 0.010 . 2 . . . . A 106 PHE HB2 . 36771 1 850 . 1 . 1 87 87 PHE HB3 H 1 1.918 0.008 . 2 . . . . A 106 PHE HB3 . 36771 1 851 . 1 . 1 87 87 PHE C C 13 177.049 0.002 . 1 . . . . A 106 PHE C . 36771 1 852 . 1 . 1 87 87 PHE CA C 13 59.517 0.001 . 1 . . . . A 106 PHE CA . 36771 1 853 . 1 . 1 87 87 PHE CB C 13 39.083 0.020 . 1 . . . . A 106 PHE CB . 36771 1 854 . 1 . 1 87 87 PHE N N 15 120.049 0.005 . 1 . . . . A 106 PHE N . 36771 1 855 . 1 . 1 88 88 GLY H H 1 9.522 0.006 . 1 . . . . A 107 GLY H . 36771 1 856 . 1 . 1 88 88 GLY HA2 H 1 3.945 0.006 . 2 . . . . A 107 GLY HA2 . 36771 1 857 . 1 . 1 88 88 GLY HA3 H 1 3.839 0.011 . 2 . . . . A 107 GLY HA3 . 36771 1 858 . 1 . 1 88 88 GLY C C 13 176.702 0.002 . 1 . . . . A 107 GLY C . 36771 1 859 . 1 . 1 88 88 GLY CA C 13 47.347 0.030 . 1 . . . . A 107 GLY CA . 36771 1 860 . 1 . 1 88 88 GLY N N 15 110.330 0.011 . 1 . . . . A 107 GLY N . 36771 1 861 . 1 . 1 89 89 ASP H H 1 8.374 0.005 . 1 . . . . A 108 ASP H . 36771 1 862 . 1 . 1 89 89 ASP HA H 1 4.788 0.002 . 1 . . . . A 108 ASP HA . 36771 1 863 . 1 . 1 89 89 ASP HB2 H 1 2.750 0.005 . 2 . . . . A 108 ASP HB2 . 36771 1 864 . 1 . 1 89 89 ASP HB3 H 1 2.763 0.015 . 2 . . . . A 108 ASP HB3 . 36771 1 865 . 1 . 1 89 89 ASP C C 13 173.597 0.002 . 1 . . . . A 108 ASP C . 36771 1 866 . 1 . 1 89 89 ASP CA C 13 54.937 0.001 . 1 . . . . A 108 ASP CA . 36771 1 867 . 1 . 1 89 89 ASP CB C 13 40.758 0.005 . 1 . . . . A 108 ASP CB . 36771 1 868 . 1 . 1 89 89 ASP N N 15 116.090 0.007 . 1 . . . . A 108 ASP N . 36771 1 869 . 1 . 1 90 90 ALA H H 1 7.548 0.007 . 1 . . . . A 109 ALA H . 36771 1 870 . 1 . 1 90 90 ALA HA H 1 4.449 0.005 . 1 . . . . A 109 ALA HA . 36771 1 871 . 1 . 1 90 90 ALA HB1 H 1 1.405 0.005 . 1 . . . . A 109 ALA HB1 . 36771 1 872 . 1 . 1 90 90 ALA HB2 H 1 1.405 0.005 . 1 . . . . A 109 ALA HB2 . 36771 1 873 . 1 . 1 90 90 ALA HB3 H 1 1.405 0.005 . 1 . . . . A 109 ALA HB3 . 36771 1 874 . 1 . 1 90 90 ALA C C 13 176.220 0.002 . 1 . . . . A 109 ALA C . 36771 1 875 . 1 . 1 90 90 ALA CA C 13 52.928 0.001 . 1 . . . . A 109 ALA CA . 36771 1 876 . 1 . 1 90 90 ALA CB C 13 21.128 0.015 . 1 . . . . A 109 ALA CB . 36771 1 877 . 1 . 1 90 90 ALA N N 15 121.949 0.013 . 1 . . . . A 109 ALA N . 36771 1 878 . 1 . 1 91 91 LEU H H 1 7.729 0.005 . 1 . . . . A 110 LEU H . 36771 1 879 . 1 . 1 91 91 LEU HA H 1 4.537 0.010 . 1 . . . . A 110 LEU HA . 36771 1 880 . 1 . 1 91 91 LEU HB2 H 1 1.394 0.013 . 2 . . . . A 110 LEU HB2 . 36771 1 881 . 1 . 1 91 91 LEU HB3 H 1 1.279 0.003 . 2 . . . . A 110 LEU HB3 . 36771 1 882 . 1 . 1 91 91 LEU HG H 1 1.384 0.005 . 1 . . . . A 110 LEU HG . 36771 1 883 . 1 . 1 91 91 LEU HD11 H 1 -0.188 0.008 . 2 . . . . A 110 LEU HD11 . 36771 1 884 . 1 . 1 91 91 LEU HD12 H 1 -0.188 0.008 . 2 . . . . A 110 LEU HD12 . 36771 1 885 . 1 . 1 91 91 LEU HD13 H 1 -0.188 0.008 . 2 . . . . A 110 LEU HD13 . 36771 1 886 . 1 . 1 91 91 LEU HD21 H 1 0.312 0.007 . 2 . . . . A 110 LEU HD21 . 36771 1 887 . 1 . 1 91 91 LEU HD22 H 1 0.312 0.007 . 2 . . . . A 110 LEU HD22 . 36771 1 888 . 1 . 1 91 91 LEU HD23 H 1 0.312 0.007 . 2 . . . . A 110 LEU HD23 . 36771 1 889 . 1 . 1 91 91 LEU C C 13 176.476 0.002 . 1 . . . . A 110 LEU C . 36771 1 890 . 1 . 1 91 91 LEU CA C 13 52.954 0.001 . 1 . . . . A 110 LEU CA . 36771 1 891 . 1 . 1 91 91 LEU CB C 13 43.182 0.023 . 1 . . . . A 110 LEU CB . 36771 1 892 . 1 . 1 91 91 LEU CG C 13 26.899 0.034 . 1 . . . . A 110 LEU CG . 36771 1 893 . 1 . 1 91 91 LEU CD1 C 13 25.153 0.014 . 2 . . . . A 110 LEU CD1 . 36771 1 894 . 1 . 1 91 91 LEU CD2 C 13 22.462 0.020 . 2 . . . . A 110 LEU CD2 . 36771 1 895 . 1 . 1 91 91 LEU N N 15 117.859 0.007 . 1 . . . . A 110 LEU N . 36771 1 896 . 1 . 1 92 92 ASP H H 1 8.667 0.002 . 1 . . . . A 111 ASP H . 36771 1 897 . 1 . 1 92 92 ASP HA H 1 4.607 0.004 . 1 . . . . A 111 ASP HA . 36771 1 898 . 1 . 1 92 92 ASP HB2 H 1 2.592 0.006 . 2 . . . . A 111 ASP HB2 . 36771 1 899 . 1 . 1 92 92 ASP HB3 H 1 2.733 0.008 . 2 . . . . A 111 ASP HB3 . 36771 1 900 . 1 . 1 92 92 ASP C C 13 175.917 0.002 . 1 . . . . A 111 ASP C . 36771 1 901 . 1 . 1 92 92 ASP CA C 13 52.944 0.002 . 1 . . . . A 111 ASP CA . 36771 1 902 . 1 . 1 92 92 ASP CB C 13 42.426 0.012 . 1 . . . . A 111 ASP CB . 36771 1 903 . 1 . 1 92 92 ASP N N 15 120.971 0.007 . 1 . . . . A 111 ASP N . 36771 1 904 . 1 . 1 93 93 GLU H H 1 8.338 0.001 . 1 . . . . A 112 GLU H . 36771 1 905 . 1 . 1 93 93 GLU HA H 1 3.652 0.006 . 1 . . . . A 112 GLU HA . 36771 1 906 . 1 . 1 93 93 GLU HB2 H 1 2.047 0.008 . 2 . . . . A 112 GLU HB2 . 36771 1 907 . 1 . 1 93 93 GLU HB3 H 1 1.925 0.011 . 2 . . . . A 112 GLU HB3 . 36771 1 908 . 1 . 1 93 93 GLU HG2 H 1 2.354 0.011 . 2 . . . . A 112 GLU HG2 . 36771 1 909 . 1 . 1 93 93 GLU HG3 H 1 2.256 0.010 . 2 . . . . A 112 GLU HG3 . 36771 1 910 . 1 . 1 93 93 GLU C C 13 176.545 0.002 . 1 . . . . A 112 GLU C . 36771 1 911 . 1 . 1 93 93 GLU CA C 13 60.246 0.013 . 1 . . . . A 112 GLU CA . 36771 1 912 . 1 . 1 93 93 GLU CB C 13 29.639 0.018 . 1 . . . . A 112 GLU CB . 36771 1 913 . 1 . 1 93 93 GLU CG C 13 36.391 0.001 . 1 . . . . A 112 GLU CG . 36771 1 914 . 1 . 1 93 93 GLU N N 15 120.133 0.004 . 1 . . . . A 112 GLU N . 36771 1 915 . 1 . 1 94 94 ARG H H 1 8.409 0.006 . 1 . . . . A 113 ARG H . 36771 1 916 . 1 . 1 94 94 ARG HA H 1 3.875 0.006 . 1 . . . . A 113 ARG HA . 36771 1 917 . 1 . 1 94 94 ARG HB2 H 1 1.803 0.001 . 2 . . . . A 113 ARG HB2 . 36771 1 918 . 1 . 1 94 94 ARG HB3 H 1 1.892 0.016 . 2 . . . . A 113 ARG HB3 . 36771 1 919 . 1 . 1 94 94 ARG HG2 H 1 1.887 0.017 . 2 . . . . A 113 ARG HG2 . 36771 1 920 . 1 . 1 94 94 ARG HG3 H 1 1.883 0.015 . 2 . . . . A 113 ARG HG3 . 36771 1 921 . 1 . 1 94 94 ARG HD2 H 1 3.254 0.002 . 2 . . . . A 113 ARG HD2 . 36771 1 922 . 1 . 1 94 94 ARG HD3 H 1 3.071 0.002 . 2 . . . . A 113 ARG HD3 . 36771 1 923 . 1 . 1 94 94 ARG C C 13 178.305 0.002 . 1 . . . . A 113 ARG C . 36771 1 924 . 1 . 1 94 94 ARG CA C 13 60.334 0.010 . 1 . . . . A 113 ARG CA . 36771 1 925 . 1 . 1 94 94 ARG CB C 13 30.200 0.001 . 1 . . . . A 113 ARG CB . 36771 1 926 . 1 . 1 94 94 ARG CG C 13 26.591 0.001 . 1 . . . . A 113 ARG CG . 36771 1 927 . 1 . 1 94 94 ARG CD C 13 43.779 0.016 . 1 . . . . A 113 ARG CD . 36771 1 928 . 1 . 1 94 94 ARG N N 15 118.039 0.014 . 1 . . . . A 113 ARG N . 36771 1 929 . 1 . 1 95 95 ASP H H 1 7.194 0.003 . 1 . . . . A 114 ASP H . 36771 1 930 . 1 . 1 95 95 ASP HA H 1 3.874 0.008 . 1 . . . . A 114 ASP HA . 36771 1 931 . 1 . 1 95 95 ASP HB2 H 1 2.205 0.009 . 2 . . . . A 114 ASP HB2 . 36771 1 932 . 1 . 1 95 95 ASP HB3 H 1 3.065 0.008 . 2 . . . . A 114 ASP HB3 . 36771 1 933 . 1 . 1 95 95 ASP C C 13 176.738 0.002 . 1 . . . . A 114 ASP C . 36771 1 934 . 1 . 1 95 95 ASP CA C 13 56.940 0.011 . 1 . . . . A 114 ASP CA . 36771 1 935 . 1 . 1 95 95 ASP CB C 13 41.938 0.014 . 1 . . . . A 114 ASP CB . 36771 1 936 . 1 . 1 95 95 ASP N N 15 116.131 0.006 . 1 . . . . A 114 ASP N . 36771 1 937 . 1 . 1 96 96 ILE H H 1 6.998 0.008 . 1 . . . . A 115 ILE H . 36771 1 938 . 1 . 1 96 96 ILE HA H 1 2.816 0.009 . 1 . . . . A 115 ILE HA . 36771 1 939 . 1 . 1 96 96 ILE HB H 1 1.392 0.009 . 1 . . . . A 115 ILE HB . 36771 1 940 . 1 . 1 96 96 ILE HG12 H 1 0.310 0.009 . 2 . . . . A 115 ILE HG12 . 36771 1 941 . 1 . 1 96 96 ILE HG13 H 1 1.129 0.010 . 2 . . . . A 115 ILE HG13 . 36771 1 942 . 1 . 1 96 96 ILE HG21 H 1 -0.121 0.013 . 1 . . . . A 115 ILE HG21 . 36771 1 943 . 1 . 1 96 96 ILE HG22 H 1 -0.121 0.013 . 1 . . . . A 115 ILE HG22 . 36771 1 944 . 1 . 1 96 96 ILE HG23 H 1 -0.121 0.013 . 1 . . . . A 115 ILE HG23 . 36771 1 945 . 1 . 1 96 96 ILE HD11 H 1 0.125 0.008 . 1 . . . . A 115 ILE HD11 . 36771 1 946 . 1 . 1 96 96 ILE HD12 H 1 0.125 0.008 . 1 . . . . A 115 ILE HD12 . 36771 1 947 . 1 . 1 96 96 ILE HD13 H 1 0.125 0.008 . 1 . . . . A 115 ILE HD13 . 36771 1 948 . 1 . 1 96 96 ILE C C 13 177.550 0.002 . 1 . . . . A 115 ILE C . 36771 1 949 . 1 . 1 96 96 ILE CA C 13 64.629 0.019 . 1 . . . . A 115 ILE CA . 36771 1 950 . 1 . 1 96 96 ILE CB C 13 35.602 0.019 . 1 . . . . A 115 ILE CB . 36771 1 951 . 1 . 1 96 96 ILE CG1 C 13 28.677 0.022 . 1 . . . . A 115 ILE CG1 . 36771 1 952 . 1 . 1 96 96 ILE CG2 C 13 17.180 0.016 . 1 . . . . A 115 ILE CG2 . 36771 1 953 . 1 . 1 96 96 ILE CD1 C 13 11.059 0.034 . 1 . . . . A 115 ILE CD1 . 36771 1 954 . 1 . 1 96 96 ILE N N 15 116.919 0.007 . 1 . . . . A 115 ILE N . 36771 1 955 . 1 . 1 97 97 TRP H H 1 7.423 0.004 . 1 . . . . A 116 TRP H . 36771 1 956 . 1 . 1 97 97 TRP HA H 1 4.370 0.009 . 1 . . . . A 116 TRP HA . 36771 1 957 . 1 . 1 97 97 TRP HB2 H 1 3.429 0.006 . 2 . . . . A 116 TRP HB2 . 36771 1 958 . 1 . 1 97 97 TRP HB3 H 1 2.938 0.007 . 2 . . . . A 116 TRP HB3 . 36771 1 959 . 1 . 1 97 97 TRP HE1 H 1 10.465 0.002 . 1 . . . . A 116 TRP HE1 . 36771 1 960 . 1 . 1 97 97 TRP C C 13 177.354 0.002 . 1 . . . . A 116 TRP C . 36771 1 961 . 1 . 1 97 97 TRP CA C 13 59.628 0.001 . 1 . . . . A 116 TRP CA . 36771 1 962 . 1 . 1 97 97 TRP CB C 13 29.570 0.029 . 1 . . . . A 116 TRP CB . 36771 1 963 . 1 . 1 97 97 TRP N N 15 119.754 0.006 . 1 . . . . A 116 TRP N . 36771 1 964 . 1 . 1 97 97 TRP NE1 N 15 128.298 0.012 . 1 . . . . A 116 TRP NE1 . 36771 1 965 . 1 . 1 98 98 ASP H H 1 8.735 0.002 . 1 . . . . A 117 ASP H . 36771 1 966 . 1 . 1 98 98 ASP HA H 1 4.139 0.013 . 1 . . . . A 117 ASP HA . 36771 1 967 . 1 . 1 98 98 ASP HB2 H 1 2.522 0.012 . 2 . . . . A 117 ASP HB2 . 36771 1 968 . 1 . 1 98 98 ASP HB3 H 1 2.522 0.012 . 2 . . . . A 117 ASP HB3 . 36771 1 969 . 1 . 1 98 98 ASP C C 13 178.325 0.002 . 1 . . . . A 117 ASP C . 36771 1 970 . 1 . 1 98 98 ASP CA C 13 58.098 0.002 . 1 . . . . A 117 ASP CA . 36771 1 971 . 1 . 1 98 98 ASP CB C 13 39.515 0.001 . 1 . . . . A 117 ASP CB . 36771 1 972 . 1 . 1 98 98 ASP N N 15 120.493 0.009 . 1 . . . . A 117 ASP N . 36771 1 973 . 1 . 1 99 99 LEU H H 1 7.571 0.006 . 1 . . . . A 118 LEU H . 36771 1 974 . 1 . 1 99 99 LEU HA H 1 3.408 0.007 . 1 . . . . A 118 LEU HA . 36771 1 975 . 1 . 1 99 99 LEU HB2 H 1 -0.270 0.011 . 2 . . . . A 118 LEU HB2 . 36771 1 976 . 1 . 1 99 99 LEU HB3 H 1 1.540 0.008 . 2 . . . . A 118 LEU HB3 . 36771 1 977 . 1 . 1 99 99 LEU HG H 1 -0.553 0.015 . 1 . . . . A 118 LEU HG . 36771 1 978 . 1 . 1 99 99 LEU HD11 H 1 0.013 0.013 . 2 . . . . A 118 LEU HD11 . 36771 1 979 . 1 . 1 99 99 LEU HD12 H 1 0.013 0.013 . 2 . . . . A 118 LEU HD12 . 36771 1 980 . 1 . 1 99 99 LEU HD13 H 1 0.013 0.013 . 2 . . . . A 118 LEU HD13 . 36771 1 981 . 1 . 1 99 99 LEU HD21 H 1 0.015 0.011 . 2 . . . . A 118 LEU HD21 . 36771 1 982 . 1 . 1 99 99 LEU HD22 H 1 0.015 0.011 . 2 . . . . A 118 LEU HD22 . 36771 1 983 . 1 . 1 99 99 LEU HD23 H 1 0.015 0.011 . 2 . . . . A 118 LEU HD23 . 36771 1 984 . 1 . 1 99 99 LEU C C 13 179.269 0.002 . 1 . . . . A 118 LEU C . 36771 1 985 . 1 . 1 99 99 LEU CA C 13 58.386 0.018 . 1 . . . . A 118 LEU CA . 36771 1 986 . 1 . 1 99 99 LEU CB C 13 42.211 0.035 . 1 . . . . A 118 LEU CB . 36771 1 987 . 1 . 1 99 99 LEU CG C 13 26.556 0.010 . 1 . . . . A 118 LEU CG . 36771 1 988 . 1 . 1 99 99 LEU CD2 C 13 24.020 0.028 . 1 . . . . A 118 LEU CD2 . 36771 1 989 . 1 . 1 99 99 LEU N N 15 120.659 0.014 . 1 . . . . A 118 LEU N . 36771 1 990 . 1 . 1 100 100 VAL H H 1 7.851 0.008 . 1 . . . . A 119 VAL H . 36771 1 991 . 1 . 1 100 100 VAL HA H 1 2.913 0.008 . 1 . . . . A 119 VAL HA . 36771 1 992 . 1 . 1 100 100 VAL HB H 1 2.299 0.010 . 1 . . . . A 119 VAL HB . 36771 1 993 . 1 . 1 100 100 VAL HG11 H 1 0.860 0.008 . 2 . . . . A 119 VAL HG11 . 36771 1 994 . 1 . 1 100 100 VAL HG12 H 1 0.860 0.008 . 2 . . . . A 119 VAL HG12 . 36771 1 995 . 1 . 1 100 100 VAL HG13 H 1 0.860 0.008 . 2 . . . . A 119 VAL HG13 . 36771 1 996 . 1 . 1 100 100 VAL HG21 H 1 0.400 0.013 . 2 . . . . A 119 VAL HG21 . 36771 1 997 . 1 . 1 100 100 VAL HG22 H 1 0.400 0.013 . 2 . . . . A 119 VAL HG22 . 36771 1 998 . 1 . 1 100 100 VAL HG23 H 1 0.400 0.013 . 2 . . . . A 119 VAL HG23 . 36771 1 999 . 1 . 1 100 100 VAL C C 13 178.649 0.002 . 1 . . . . A 119 VAL C . 36771 1 1000 . 1 . 1 100 100 VAL CA C 13 67.710 0.018 . 1 . . . . A 119 VAL CA . 36771 1 1001 . 1 . 1 100 100 VAL CB C 13 30.937 0.029 . 1 . . . . A 119 VAL CB . 36771 1 1002 . 1 . 1 100 100 VAL CG1 C 13 21.033 0.001 . 2 . . . . A 119 VAL CG1 . 36771 1 1003 . 1 . 1 100 100 VAL CG2 C 13 22.595 0.001 . 2 . . . . A 119 VAL CG2 . 36771 1 1004 . 1 . 1 100 100 VAL N N 15 121.116 0.006 . 1 . . . . A 119 VAL N . 36771 1 1005 . 1 . 1 101 101 ASN H H 1 8.641 0.006 . 1 . . . . A 120 ASN H . 36771 1 1006 . 1 . 1 101 101 ASN HA H 1 4.220 0.014 . 1 . . . . A 120 ASN HA . 36771 1 1007 . 1 . 1 101 101 ASN HB2 H 1 3.011 0.007 . 2 . . . . A 120 ASN HB2 . 36771 1 1008 . 1 . 1 101 101 ASN HB3 H 1 2.257 0.013 . 2 . . . . A 120 ASN HB3 . 36771 1 1009 . 1 . 1 101 101 ASN HD21 H 1 8.264 0.005 . 1 . . . . A 120 ASN HD21 . 36771 1 1010 . 1 . 1 101 101 ASN HD22 H 1 6.643 0.015 . 1 . . . . A 120 ASN HD22 . 36771 1 1011 . 1 . 1 101 101 ASN C C 13 176.637 0.002 . 1 . . . . A 120 ASN C . 36771 1 1012 . 1 . 1 101 101 ASN CA C 13 55.805 0.035 . 1 . . . . A 120 ASN CA . 36771 1 1013 . 1 . 1 101 101 ASN CB C 13 36.451 0.034 . 1 . . . . A 120 ASN CB . 36771 1 1014 . 1 . 1 101 101 ASN N N 15 119.485 0.022 . 1 . . . . A 120 ASN N . 36771 1 1015 . 1 . 1 101 101 ASN ND2 N 15 110.250 0.007 . 1 . . . . A 120 ASN ND2 . 36771 1 1016 . 1 . 1 102 102 PHE H H 1 8.564 0.004 . 1 . . . . A 121 PHE H . 36771 1 1017 . 1 . 1 102 102 PHE HA H 1 3.987 0.010 . 1 . . . . A 121 PHE HA . 36771 1 1018 . 1 . 1 102 102 PHE HB2 H 1 2.933 0.009 . 2 . . . . A 121 PHE HB2 . 36771 1 1019 . 1 . 1 102 102 PHE HB3 H 1 2.933 0.009 . 2 . . . . A 121 PHE HB3 . 36771 1 1020 . 1 . 1 102 102 PHE C C 13 178.503 0.002 . 1 . . . . A 121 PHE C . 36771 1 1021 . 1 . 1 102 102 PHE CA C 13 62.023 0.039 . 1 . . . . A 121 PHE CA . 36771 1 1022 . 1 . 1 102 102 PHE CB C 13 39.756 0.022 . 1 . . . . A 121 PHE CB . 36771 1 1023 . 1 . 1 102 102 PHE N N 15 122.167 0.005 . 1 . . . . A 121 PHE N . 36771 1 1024 . 1 . 1 103 103 MET H H 1 8.420 0.003 . 1 . . . . A 122 MET H . 36771 1 1025 . 1 . 1 103 103 MET HA H 1 3.281 0.003 . 1 . . . . A 122 MET HA . 36771 1 1026 . 1 . 1 103 103 MET HB2 H 1 1.490 0.009 . 2 . . . . A 122 MET HB2 . 36771 1 1027 . 1 . 1 103 103 MET HB3 H 1 2.134 0.005 . 2 . . . . A 122 MET HB3 . 36771 1 1028 . 1 . 1 103 103 MET HG2 H 1 2.410 0.005 . 2 . . . . A 122 MET HG2 . 36771 1 1029 . 1 . 1 103 103 MET HG3 H 1 2.410 0.005 . 2 . . . . A 122 MET HG3 . 36771 1 1030 . 1 . 1 103 103 MET C C 13 175.900 0.002 . 1 . . . . A 122 MET C . 36771 1 1031 . 1 . 1 103 103 MET CA C 13 60.349 0.028 . 1 . . . . A 122 MET CA . 36771 1 1032 . 1 . 1 103 103 MET CB C 13 34.292 0.019 . 1 . . . . A 122 MET CB . 36771 1 1033 . 1 . 1 103 103 MET CG C 13 31.647 0.001 . 1 . . . . A 122 MET CG . 36771 1 1034 . 1 . 1 103 103 MET N N 15 118.850 0.018 . 1 . . . . A 122 MET N . 36771 1 1035 . 1 . 1 104 104 ARG H H 1 8.489 0.003 . 1 . . . . A 123 ARG H . 36771 1 1036 . 1 . 1 104 104 ARG HA H 1 3.715 0.007 . 1 . . . . A 123 ARG HA . 36771 1 1037 . 1 . 1 104 104 ARG HB2 H 1 1.945 0.012 . 2 . . . . A 123 ARG HB2 . 36771 1 1038 . 1 . 1 104 104 ARG HB3 H 1 1.785 0.014 . 2 . . . . A 123 ARG HB3 . 36771 1 1039 . 1 . 1 104 104 ARG HG2 H 1 1.734 0.008 . 2 . . . . A 123 ARG HG2 . 36771 1 1040 . 1 . 1 104 104 ARG HG3 H 1 1.734 0.008 . 2 . . . . A 123 ARG HG3 . 36771 1 1041 . 1 . 1 104 104 ARG HD2 H 1 3.165 0.020 . 2 . . . . A 123 ARG HD2 . 36771 1 1042 . 1 . 1 104 104 ARG HD3 H 1 3.112 0.019 . 2 . . . . A 123 ARG HD3 . 36771 1 1043 . 1 . 1 104 104 ARG C C 13 177.999 0.002 . 1 . . . . A 123 ARG C . 36771 1 1044 . 1 . 1 104 104 ARG CA C 13 58.711 0.019 . 1 . . . . A 123 ARG CA . 36771 1 1045 . 1 . 1 104 104 ARG CB C 13 28.902 0.001 . 1 . . . . A 123 ARG CB . 36771 1 1046 . 1 . 1 104 104 ARG CG C 13 26.445 0.034 . 1 . . . . A 123 ARG CG . 36771 1 1047 . 1 . 1 104 104 ARG CD C 13 42.182 0.085 . 1 . . . . A 123 ARG CD . 36771 1 1048 . 1 . 1 104 104 ARG N N 15 117.306 0.008 . 1 . . . . A 123 ARG N . 36771 1 1049 . 1 . 1 105 105 ASP H H 1 7.767 0.003 . 1 . . . . A 124 ASP H . 36771 1 1050 . 1 . 1 105 105 ASP HA H 1 4.246 0.005 . 1 . . . . A 124 ASP HA . 36771 1 1051 . 1 . 1 105 105 ASP HB2 H 1 2.558 0.011 . 2 . . . . A 124 ASP HB2 . 36771 1 1052 . 1 . 1 105 105 ASP HB3 H 1 2.530 0.015 . 2 . . . . A 124 ASP HB3 . 36771 1 1053 . 1 . 1 105 105 ASP C C 13 178.569 0.002 . 1 . . . . A 124 ASP C . 36771 1 1054 . 1 . 1 105 105 ASP CA C 13 57.901 0.002 . 1 . . . . A 124 ASP CA . 36771 1 1055 . 1 . 1 105 105 ASP CB C 13 44.091 0.010 . 1 . . . . A 124 ASP CB . 36771 1 1056 . 1 . 1 105 105 ASP N N 15 119.282 0.014 . 1 . . . . A 124 ASP N . 36771 1 1057 . 1 . 1 106 106 ARG H H 1 7.890 0.004 . 1 . . . . A 125 ARG H . 36771 1 1058 . 1 . 1 106 106 ARG HA H 1 3.988 0.010 . 1 . . . . A 125 ARG HA . 36771 1 1059 . 1 . 1 106 106 ARG HB2 H 1 1.614 0.007 . 2 . . . . A 125 ARG HB2 . 36771 1 1060 . 1 . 1 106 106 ARG HB3 H 1 1.472 0.014 . 2 . . . . A 125 ARG HB3 . 36771 1 1061 . 1 . 1 106 106 ARG HG2 H 1 0.853 0.003 . 2 . . . . A 125 ARG HG2 . 36771 1 1062 . 1 . 1 106 106 ARG HG3 H 1 0.945 0.003 . 2 . . . . A 125 ARG HG3 . 36771 1 1063 . 1 . 1 106 106 ARG HD2 H 1 2.983 0.001 . 2 . . . . A 125 ARG HD2 . 36771 1 1064 . 1 . 1 106 106 ARG HD3 H 1 2.919 0.002 . 2 . . . . A 125 ARG HD3 . 36771 1 1065 . 1 . 1 106 106 ARG C C 13 178.735 0.002 . 1 . . . . A 125 ARG C . 36771 1 1066 . 1 . 1 106 106 ARG CA C 13 56.515 0.001 . 1 . . . . A 125 ARG CA . 36771 1 1067 . 1 . 1 106 106 ARG CB C 13 30.242 0.039 . 1 . . . . A 125 ARG CB . 36771 1 1068 . 1 . 1 106 106 ARG CG C 13 25.864 0.001 . 1 . . . . A 125 ARG CG . 36771 1 1069 . 1 . 1 106 106 ARG CD C 13 41.850 0.009 . 1 . . . . A 125 ARG CD . 36771 1 1070 . 1 . 1 106 106 ARG N N 15 115.990 0.019 . 1 . . . . A 125 ARG N . 36771 1 1071 . 1 . 1 107 107 ALA H H 1 8.245 0.005 . 1 . . . . A 126 ALA H . 36771 1 1072 . 1 . 1 107 107 ALA HA H 1 4.412 0.006 . 1 . . . . A 126 ALA HA . 36771 1 1073 . 1 . 1 107 107 ALA HB1 H 1 1.625 0.004 . 1 . . . . A 126 ALA HB1 . 36771 1 1074 . 1 . 1 107 107 ALA HB2 H 1 1.625 0.004 . 1 . . . . A 126 ALA HB2 . 36771 1 1075 . 1 . 1 107 107 ALA HB3 H 1 1.625 0.004 . 1 . . . . A 126 ALA HB3 . 36771 1 1076 . 1 . 1 107 107 ALA C C 13 178.816 0.002 . 1 . . . . A 126 ALA C . 36771 1 1077 . 1 . 1 107 107 ALA CA C 13 54.304 0.018 . 1 . . . . A 126 ALA CA . 36771 1 1078 . 1 . 1 107 107 ALA CB C 13 18.899 0.004 . 1 . . . . A 126 ALA CB . 36771 1 1079 . 1 . 1 107 107 ALA N N 15 121.045 0.043 . 1 . . . . A 126 ALA N . 36771 1 1080 . 1 . 1 108 108 GLN H H 1 7.916 0.009 . 1 . . . . A 127 GLN H . 36771 1 1081 . 1 . 1 108 108 GLN HA H 1 4.290 0.002 . 1 . . . . A 127 GLN HA . 36771 1 1082 . 1 . 1 108 108 GLN HB2 H 1 2.186 0.010 . 2 . . . . A 127 GLN HB2 . 36771 1 1083 . 1 . 1 108 108 GLN HB3 H 1 2.186 0.010 . 2 . . . . A 127 GLN HB3 . 36771 1 1084 . 1 . 1 108 108 GLN HG2 H 1 2.459 0.005 . 1 . . . . A 127 GLN HG2 . 36771 1 1085 . 1 . 1 108 108 GLN HG3 H 1 2.459 0.005 . 1 . . . . A 127 GLN HG3 . 36771 1 1086 . 1 . 1 108 108 GLN HE21 H 1 6.860 0.001 . 1 . . . . A 127 GLN HE21 . 36771 1 1087 . 1 . 1 108 108 GLN HE22 H 1 7.439 0.001 . 1 . . . . A 127 GLN HE22 . 36771 1 1088 . 1 . 1 108 108 GLN C C 13 178.749 0.002 . 1 . . . . A 127 GLN C . 36771 1 1089 . 1 . 1 108 108 GLN CA C 13 57.420 0.001 . 1 . . . . A 127 GLN CA . 36771 1 1090 . 1 . 1 108 108 GLN CB C 13 29.262 0.012 . 1 . . . . A 127 GLN CB . 36771 1 1091 . 1 . 1 108 108 GLN CG C 13 34.375 0.021 . 1 . . . . A 127 GLN CG . 36771 1 1092 . 1 . 1 108 108 GLN N N 15 117.071 0.012 . 1 . . . . A 127 GLN N . 36771 1 1093 . 1 . 1 108 108 GLN NE2 N 15 111.124 0.027 . 1 . . . . A 127 GLN NE2 . 36771 1 1094 . 1 . 1 109 109 GLY H H 1 8.150 0.001 . 1 . . . . A 128 GLY H . 36771 1 1095 . 1 . 1 109 109 GLY HA2 H 1 3.991 0.015 . 2 . . . . A 128 GLY HA2 . 36771 1 1096 . 1 . 1 109 109 GLY HA3 H 1 3.991 0.015 . 2 . . . . A 128 GLY HA3 . 36771 1 1097 . 1 . 1 109 109 GLY C C 13 177.707 0.002 . 1 . . . . A 128 GLY C . 36771 1 1098 . 1 . 1 109 109 GLY CA C 13 46.204 0.001 . 1 . . . . A 128 GLY CA . 36771 1 1099 . 1 . 1 109 109 GLY N N 15 108.021 0.011 . 1 . . . . A 128 GLY N . 36771 1 1100 . 1 . 1 110 110 ALA H H 1 7.911 0.007 . 1 . . . . A 129 ALA H . 36771 1 1101 . 1 . 1 110 110 ALA HA H 1 4.343 0.013 . 1 . . . . A 129 ALA HA . 36771 1 1102 . 1 . 1 110 110 ALA HB1 H 1 1.519 0.005 . 1 . . . . A 129 ALA HB1 . 36771 1 1103 . 1 . 1 110 110 ALA HB2 H 1 1.519 0.005 . 1 . . . . A 129 ALA HB2 . 36771 1 1104 . 1 . 1 110 110 ALA HB3 H 1 1.519 0.005 . 1 . . . . A 129 ALA HB3 . 36771 1 1105 . 1 . 1 110 110 ALA C C 13 175.086 0.002 . 1 . . . . A 129 ALA C . 36771 1 1106 . 1 . 1 110 110 ALA CA C 13 53.407 0.001 . 1 . . . . A 129 ALA CA . 36771 1 1107 . 1 . 1 110 110 ALA CB C 13 19.351 0.020 . 1 . . . . A 129 ALA CB . 36771 1 1108 . 1 . 1 110 110 ALA N N 15 123.414 0.009 . 1 . . . . A 129 ALA N . 36771 1 1109 . 1 . 1 111 111 ALA H H 1 7.995 0.001 . 1 . . . . A 130 ALA H . 36771 1 1110 . 1 . 1 111 111 ALA HA H 1 4.306 0.001 . 1 . . . . A 130 ALA HA . 36771 1 1111 . 1 . 1 111 111 ALA HB1 H 1 1.484 0.007 . 1 . . . . A 130 ALA HB1 . 36771 1 1112 . 1 . 1 111 111 ALA HB2 H 1 1.484 0.007 . 1 . . . . A 130 ALA HB2 . 36771 1 1113 . 1 . 1 111 111 ALA HB3 H 1 1.484 0.007 . 1 . . . . A 130 ALA HB3 . 36771 1 1114 . 1 . 1 111 111 ALA C C 13 178.452 0.002 . 1 . . . . A 130 ALA C . 36771 1 1115 . 1 . 1 111 111 ALA CA C 13 53.241 0.001 . 1 . . . . A 130 ALA CA . 36771 1 1116 . 1 . 1 111 111 ALA CB C 13 18.869 0.009 . 1 . . . . A 130 ALA CB . 36771 1 1117 . 1 . 1 111 111 ALA N N 15 121.670 0.002 . 1 . . . . A 130 ALA N . 36771 1 1118 . 1 . 1 112 112 LEU H H 1 8.005 0.002 . 1 . . . . A 131 LEU H . 36771 1 1119 . 1 . 1 112 112 LEU HA H 1 4.337 0.006 . 1 . . . . A 131 LEU HA . 36771 1 1120 . 1 . 1 112 112 LEU HB2 H 1 1.635 0.002 . 2 . . . . A 131 LEU HB2 . 36771 1 1121 . 1 . 1 112 112 LEU HB3 H 1 1.716 0.001 . 2 . . . . A 131 LEU HB3 . 36771 1 1122 . 1 . 1 112 112 LEU HG H 1 1.715 0.001 . 1 . . . . A 131 LEU HG . 36771 1 1123 . 1 . 1 112 112 LEU HD11 H 1 0.934 0.007 . 2 . . . . A 131 LEU HD11 . 36771 1 1124 . 1 . 1 112 112 LEU HD12 H 1 0.934 0.007 . 2 . . . . A 131 LEU HD12 . 36771 1 1125 . 1 . 1 112 112 LEU HD13 H 1 0.934 0.007 . 2 . . . . A 131 LEU HD13 . 36771 1 1126 . 1 . 1 112 112 LEU HD21 H 1 0.936 0.004 . 2 . . . . A 131 LEU HD21 . 36771 1 1127 . 1 . 1 112 112 LEU HD22 H 1 0.936 0.004 . 2 . . . . A 131 LEU HD22 . 36771 1 1128 . 1 . 1 112 112 LEU HD23 H 1 0.936 0.004 . 2 . . . . A 131 LEU HD23 . 36771 1 1129 . 1 . 1 112 112 LEU C C 13 176.247 0.002 . 1 . . . . A 131 LEU C . 36771 1 1130 . 1 . 1 112 112 LEU CA C 13 55.431 0.001 . 1 . . . . A 131 LEU CA . 36771 1 1131 . 1 . 1 112 112 LEU CB C 13 42.373 0.001 . 1 . . . . A 131 LEU CB . 36771 1 1132 . 1 . 1 112 112 LEU CG C 13 26.858 0.001 . 1 . . . . A 131 LEU CG . 36771 1 1133 . 1 . 1 112 112 LEU CD1 C 13 23.530 0.002 . 2 . . . . A 131 LEU CD1 . 36771 1 1134 . 1 . 1 112 112 LEU CD2 C 13 25.026 0.001 . 2 . . . . A 131 LEU CD2 . 36771 1 1135 . 1 . 1 112 112 LEU N N 15 120.074 0.030 . 1 . . . . A 131 LEU N . 36771 1 1136 . 1 . 1 113 113 ALA H H 1 8.078 0.001 . 1 . . . . A 132 ALA H . 36771 1 1137 . 1 . 1 113 113 ALA HA H 1 4.351 0.006 . 1 . . . . A 132 ALA HA . 36771 1 1138 . 1 . 1 113 113 ALA HB1 H 1 1.468 0.007 . 1 . . . . A 132 ALA HB1 . 36771 1 1139 . 1 . 1 113 113 ALA HB2 H 1 1.468 0.007 . 1 . . . . A 132 ALA HB2 . 36771 1 1140 . 1 . 1 113 113 ALA HB3 H 1 1.468 0.007 . 1 . . . . A 132 ALA HB3 . 36771 1 1141 . 1 . 1 113 113 ALA C C 13 177.670 0.002 . 1 . . . . A 132 ALA C . 36771 1 1142 . 1 . 1 113 113 ALA CA C 13 53.058 0.002 . 1 . . . . A 132 ALA CA . 36771 1 1143 . 1 . 1 113 113 ALA CB C 13 19.264 0.001 . 1 . . . . A 132 ALA CB . 36771 1 1144 . 1 . 1 113 113 ALA N N 15 123.650 0.001 . 1 . . . . A 132 ALA N . 36771 1 1145 . 1 . 1 114 114 GLY H H 1 8.298 0.001 . 1 . . . . A 133 GLY H . 36771 1 1146 . 1 . 1 114 114 GLY HA2 H 1 4.059 0.001 . 1 . . . . A 133 GLY HA2 . 36771 1 1147 . 1 . 1 114 114 GLY C C 13 178.462 0.002 . 1 . . . . A 133 GLY C . 36771 1 1148 . 1 . 1 114 114 GLY CA C 13 45.509 0.001 . 1 . . . . A 133 GLY CA . 36771 1 1149 . 1 . 1 114 114 GLY N N 15 107.491 0.020 . 1 . . . . A 133 GLY N . 36771 1 1150 . 1 . 1 115 115 THR H H 1 8.090 0.001 . 1 . . . . A 134 THR H . 36771 1 1151 . 1 . 1 115 115 THR HA H 1 4.403 0.001 . 1 . . . . A 134 THR HA . 36771 1 1152 . 1 . 1 115 115 THR HB H 1 4.322 0.001 . 1 . . . . A 134 THR HB . 36771 1 1153 . 1 . 1 115 115 THR HG21 H 1 1.228 0.001 . 1 . . . . A 134 THR HG21 . 36771 1 1154 . 1 . 1 115 115 THR HG22 H 1 1.228 0.001 . 1 . . . . A 134 THR HG22 . 36771 1 1155 . 1 . 1 115 115 THR HG23 H 1 1.228 0.001 . 1 . . . . A 134 THR HG23 . 36771 1 1156 . 1 . 1 115 115 THR C C 13 174.790 0.002 . 1 . . . . A 134 THR C . 36771 1 1157 . 1 . 1 115 115 THR CA C 13 61.697 0.014 . 1 . . . . A 134 THR CA . 36771 1 1158 . 1 . 1 115 115 THR CB C 13 69.947 0.001 . 1 . . . . A 134 THR CB . 36771 1 1159 . 1 . 1 115 115 THR CG2 C 13 21.639 0.001 . 1 . . . . A 134 THR CG2 . 36771 1 1160 . 1 . 1 115 115 THR N N 15 112.869 0.001 . 1 . . . . A 134 THR N . 36771 1 1161 . 1 . 1 116 116 ASN H H 1 8.146 0.002 . 1 . . . . A 135 ASN H . 36771 1 1162 . 1 . 1 116 116 ASN HA H 1 4.621 0.002 . 1 . . . . A 135 ASN HA . 36771 1 1163 . 1 . 1 116 116 ASN HB2 H 1 2.712 0.001 . 1 . . . . A 135 ASN HB2 . 36771 1 1164 . 1 . 1 116 116 ASN HD21 H 1 7.638 0.002 . 1 . . . . A 135 ASN HD21 . 36771 1 1165 . 1 . 1 116 116 ASN HD22 H 1 6.946 0.003 . 1 . . . . A 135 ASN HD22 . 36771 1 1166 . 1 . 1 116 116 ASN C C 13 173.759 0.002 . 1 . . . . A 135 ASN C . 36771 1 1167 . 1 . 1 116 116 ASN CA C 13 55.053 0.001 . 1 . . . . A 135 ASN CA . 36771 1 1168 . 1 . 1 116 116 ASN CB C 13 41.306 0.001 . 1 . . . . A 135 ASN CB . 36771 1 1169 . 1 . 1 116 116 ASN N N 15 126.031 0.039 . 1 . . . . A 135 ASN N . 36771 1 1170 . 1 . 1 116 116 ASN ND2 N 15 112.751 0.007 . 1 . . . . A 135 ASN ND2 . 36771 1 1171 . 1 . 1 117 117 GLY H H 1 8.444 0.001 . 1 . . . . A 136 GLY H . 36771 1 1172 . 1 . 1 117 117 GLY C C 13 175.787 0.002 . 1 . . . . A 136 GLY C . 36771 1 1173 . 1 . 1 117 117 GLY N N 15 109.133 0.018 . 1 . . . . A 136 GLY N . 36771 1 1174 . 2 . 2 1 1 HEC HAB H 1 -0.689 0.010 . 1 . . . . A 201 HEC HAB . 36771 1 1175 . 2 . 2 1 1 HEC HBB1 H 1 -1.911 0.003 . 1 . . . . A 201 HEC HBB1 . 36771 1 1176 . 2 . 2 1 1 HEC HBB2 H 1 -1.911 0.003 . 1 . . . . A 201 HEC HBB2 . 36771 1 1177 . 2 . 2 1 1 HEC HBB3 H 1 -1.911 0.003 . 1 . . . . A 201 HEC HBB3 . 36771 1 1178 . 2 . 2 1 1 HEC HBD1 H 1 1.198 0.002 . 1 . . . . A 201 HEC HBD1 . 36771 1 1179 . 2 . 2 1 1 HEC HMB1 H 1 13.229 0.002 . 1 . . . . A 201 HEC HMB1 . 36771 1 1180 . 2 . 2 1 1 HEC HMB2 H 1 13.229 0.002 . 1 . . . . A 201 HEC HMB2 . 36771 1 1181 . 2 . 2 1 1 HEC HMB3 H 1 13.229 0.002 . 1 . . . . A 201 HEC HMB3 . 36771 1 1182 . 2 . 2 1 1 HEC HMD1 H 1 10.618 0.001 . 1 . . . . A 201 HEC HMD1 . 36771 1 1183 . 2 . 2 1 1 HEC HMD2 H 1 10.618 0.001 . 1 . . . . A 201 HEC HMD2 . 36771 1 1184 . 2 . 2 1 1 HEC HMD3 H 1 10.618 0.001 . 1 . . . . A 201 HEC HMD3 . 36771 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 36771 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions . _Spectral_peak_list.Chemical_shift_list assigned_chemical_shifts_1 _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format unknown _Spectral_peak_list.Text_data ; Number Position F1 Position F2 Position F3 Volume 1 8.3362 114.21688 3.98707 1171150.0 2 8.47037 122.73916 4.02012 3000690.0 3 8.47004 122.73916 3.0459 1965500.0 4 8.4741 122.73916 3.30503 1406750.0 5 8.47089 122.73916 4.56865 1051900.0 6 10.34174 129.44037 2.03997 1020110.0 7 10.34089 129.44037 2.26373 1191020.0 8 10.343 129.44037 3.34167 871928.0 9 10.34696 129.44037 4.02444 882360.0 10 10.34246 129.44037 8.46626 589639.0 11 10.34308 129.44037 4.56105 886188.0 12 10.34357 129.44037 3.89154 629278.0 13 10.34151 129.44037 2.09779 947123.0 14 9.03922 125.94497 4.57062 7437780.0 15 9.04075 125.92165 2.06752 3352440.0 16 9.03694 125.95289 8.30171 824078.0 17 9.0389 125.95196 2.24952 1190520.0 18 9.03349 125.95196 3.30676 872055.0 19 9.03842 125.95196 3.03847 627249.0 20 8.28738 125.72534 4.5033 40878600.0 21 8.28568 125.70287 4.22765 6170520.0 22 8.2865 125.73534 1.78514 18003200.0 23 8.28615 125.72534 0.93805 15880800.0 24 8.286 125.74039 0.6347 4883630.0 25 8.89105 126.28161 4.39992 18176000.0 26 8.89032 126.26413 3.83989 5845060.0 27 8.88824 126.25565 2.32539 2983640.0 28 8.891 126.28188 2.08822 13893700.0 29 8.89075 126.2666 1.71284 2064790.0 30 8.88802 126.2666 2.54126 2821180.0 31 8.89022 126.2666 4.07279 1039850.0 32 8.71578 117.51082 4.08499 6029480.0 33 8.7132 117.44972 2.08219 5651140.0 34 8.7147 117.50015 1.39174 13909000.0 35 8.71412 117.44972 3.84986 1767520.0 36 7.28221 112.61391 4.07302 4471830.0 37 7.28087 112.62643 3.82586 3237140.0 38 7.28222 112.62428 2.54076 4424510.0 39 7.28026 112.61918 1.44064 12606300.0 40 7.28297 112.62147 0.63435 4167690.0 41 7.2804 112.60574 8.71573 6203430.0 42 7.28463 112.62147 3.21686 1569260.0 43 7.28267 112.62147 2.86418 1014890.0 44 7.28218 112.62147 0.80394 2116270.0 45 7.2812 112.62147 0.8809 2080360.0 46 7.3167 117.82424 3.829 5968630.0 47 7.31276 117.78268 3.23367 8297010.0 48 7.31622 117.82826 1.69871 21563400.0 49 7.3148 117.80393 1.418 18234100.0 50 7.31465 117.80419 0.85631 11463600.0 51 7.31312 117.79129 2.86787 1733610.0 52 7.31223 117.79129 4.06997 1771140.0 53 7.31133 117.79129 4.2804 2795560.0 54 7.32018 117.79129 8.85706 898521.0 55 7.26125 114.145 4.72487 9019520.0 56 7.26244 114.15087 2.86406 12482300.0 57 7.26299 114.15382 1.69511 8681590.0 58 7.2651 114.16437 0.65185 3250060.0 59 7.26319 114.17064 0.88257 1853360.0 60 7.26177 114.17064 2.07566 1941850.0 61 7.26343 114.17064 0.7985 1759320.0 62 7.15493 123.72445 4.47805 5253570.0 63 7.15259 123.74187 4.30678 6716690.0 64 7.15407 123.73723 4.11201 13325500.0 65 7.15478 123.75922 2.85489 3356090.0 66 7.15643 123.72445 9.10247 1448170.0 67 7.15637 123.72445 0.6626 1351080.0 68 7.15344 123.72445 2.10281 37017700.0 69 7.15493 123.72445 4.64624 5085630.0 70 8.57052 127.53296 2.17003 11197600.0 71 8.56962 127.53708 7.16409 3777350.0 72 8.56982 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945901.0 448 6.88741 114.79612 8.84309 1153360.0 449 8.46131 119.91262 3.86788 4544550.0 450 8.46121 119.91105 1.79366 24660000.0 451 8.46004 119.89747 1.38958 5972410.0 452 8.46329 119.89541 -0.09912 3070690.0 453 8.4614 119.91708 -1.23142 3508860.0 454 8.46219 119.87668 -2.29884 3243080.0 455 8.46066 119.89411 6.89239 13496300.0 456 8.46209 119.90594 8.91894 9092990.0 457 8.46145 119.89747 4.3601 1526190.0 458 8.46083 119.89747 3.19091 2102430.0 459 8.46228 119.89747 2.31393 1759240.0 460 8.4595 119.89747 2.69591 1562880.0 461 8.93395 117.31043 4.64747 5222240.0 462 8.9343 117.31032 2.05966 18610500.0 463 8.93448 117.30735 1.77969 12861800.0 464 8.93402 117.345 0.92565 3691910.0 465 8.93256 117.29864 6.91111 1949330.0 466 8.93557 117.29864 4.3761 1600500.0 467 8.93672 117.29864 3.86337 2326040.0 468 8.93403 117.29864 3.52094 2491600.0 469 8.93317 117.29864 1.44873 7374790.0 470 8.92786 117.29864 5.99852 647281.0 471 8.83563 109.10785 2.05451 5770290.0 472 8.83527 109.10499 1.41117 3538220.0 473 8.83575 109.1173 7.41661 11366000.0 474 8.83218 109.10499 4.65821 2067190.0 475 8.83407 109.10499 5.97347 1023250.0 476 8.83913 109.10499 1.78408 1563630.0 477 8.83889 109.10499 0.90024 856945.0 478 10.95247 116.6984 4.5075 4043530.0 479 10.95326 116.68487 7.41987 5532910.0 480 10.95126 116.68688 8.8658 2829370.0 481 10.95283 116.68688 1.32217 2243880.0 482 10.95103 116.68688 0.78726 1940750.0 483 10.95289 116.68688 6.01768 794456.0 484 7.91757 120.03859 4.23852 4202400.0 485 7.91288 120.06045 3.3319 4067420.0 486 7.91285 120.01979 10.95576 2648400.0 487 7.91002 120.01979 0.18941 1744460.0 488 9.3308 103.36916 3.16617 4506320.0 489 9.32901 103.37278 7.36488 1231700.0 490 9.35218 120.04487 4.72825 4135850.0 491 9.35276 120.05191 4.25941 11723500.0 492 9.35368 120.05551 2.76801 5650230.0 493 9.35312 120.04596 3.82186 1599440.0 494 9.35442 120.04596 -1.23912 2573950.0 495 9.34785 120.04596 -0.16987 828970.0 496 9.35494 120.04596 8.82381 706379.0 497 9.52501 110.31224 4.74078 5573690.0 498 9.52131 110.29376 4.24753 3787710.0 499 9.52395 110.33251 3.94354 29907200.0 500 9.52463 110.33013 0.1234 3124140.0 501 9.52356 110.32957 9.35775 24293400.0 502 9.52262 110.33569 8.37875 6964260.0 503 9.52202 110.33681 5.96458 3856780.0 504 9.52744 110.33251 -1.2451 922618.0 505 9.52218 110.33251 1.91404 3744890.0 506 9.52395 110.33251 7.52856 1435470.0 507 9.52478 110.33251 3.83054 20194600.0 508 8.37591 116.08799 4.78756 17148100.0 509 8.37466 116.08681 3.84385 4922670.0 510 8.3768 116.08681 2.75969 13090500.0 511 8.37352 116.10085 1.39834 3220690.0 512 8.37764 116.08681 3.49227 1070630.0 513 8.37761 116.08681 4.44489 2334880.0 514 7.55023 121.96734 4.78885 11012500.0 515 7.54974 121.94229 4.45684 11008500.0 516 7.54998 121.94745 8.36443 20977200.0 517 7.54747 121.93922 3.84347 2523300.0 518 7.54786 121.93922 3.94832 2148910.0 519 7.54978 121.93922 7.73079 32142200.0 520 7.72215 117.85933 4.7462 3436270.0 521 7.72703 117.84688 4.52638 12727300.0 522 7.72977 117.86916 2.74966 5017320.0 523 7.7224 117.84647 0.29552 4579380.0 524 7.72859 117.8527 -0.18328 4883020.0 525 7.72781 117.8629 8.36555 3693650.0 526 7.72907 117.8629 9.50104 1242630.0 527 7.72475 117.8629 0.09915 1812760.0 528 7.72749 117.8629 1.91892 1546090.0 529 7.72905 117.8629 1.27163 21806000.0 530 8.6671 120.97319 4.53319 43493000.0 531 8.66689 120.96657 3.05863 14499500.0 532 8.66634 120.97319 2.72856 15348500.0 533 8.66571 120.96974 2.2031 7396830.0 534 8.66552 120.97319 1.38914 18757100.0 535 8.66529 120.97052 0.30927 7618210.0 536 8.66599 120.95903 7.19254 3803530.0 537 8.66638 120.96424 7.74032 2803540.0 538 8.66783 120.97319 3.88744 1799670.0 539 8.66758 120.97319 -0.1942 2498990.0 540 8.66259 120.97319 6.99523 1290550.0 541 8.33906 120.13241 4.60705 25823200.0 542 8.33762 120.13278 3.65133 14053100.0 543 8.33838 120.1405 2.72694 10376500.0 544 8.33791 120.13241 2.05484 24059300.0 545 8.3378 120.13241 7.20057 1356670.0 546 8.33734 120.13241 2.59954 8130420.0 547 8.33906 120.13241 1.11126 763679.0 548 8.40873 118.0544 2.59721 3885440.0 549 8.41225 118.04228 4.61412 1954130.0 550 8.41138 118.04228 2.74858 2570340.0 551 8.41208 118.04228 7.42485 1772020.0 552 7.19299 116.12351 3.88247 15586900.0 553 7.19294 116.13579 3.06037 19449800.0 554 7.19271 116.13251 2.19356 10146200.0 555 7.19191 116.12373 8.40351 19820800.0 556 7.19141 116.13354 2.72925 4658960.0 557 7.19222 116.13354 1.12129 1886820.0 558 7.19477 116.13354 -0.18983 1344060.0 559 7.19414 116.13354 0.30939 1464390.0 560 7.19374 116.13354 1.80243 9007700.0 561 7.19072 116.13354 7.00969 17068500.0 562 6.99697 116.92743 3.06446 10046200.0 563 6.99821 116.90663 2.81062 8812820.0 564 6.99874 116.91981 2.20885 5624450.0 565 6.99796 116.92049 1.38839 26041700.0 566 6.99847 116.9157 1.1373 14410800.0 567 6.9969 116.91437 0.31506 8905630.0 568 6.99834 116.92962 -0.13246 5546170.0 569 6.99517 116.91989 -0.53545 1156050.0 570 7.42271 119.74335 4.37141 8291200.0 571 7.42118 119.75565 3.4168 6481770.0 572 7.42261 119.75157 1.39136 18381200.0 573 7.42235 119.73701 -0.11834 5755050.0 574 7.42267 119.75734 7.01836 13933700.0 575 7.42413 119.75734 3.63762 1891250.0 576 7.42374 119.75734 1.92424 1955440.0 577 7.42279 119.75734 1.14418 2491250.0 578 7.42254 119.75734 0.79953 1402990.0 579 7.42119 119.75734 0.40977 2253440.0 580 7.4229 119.75734 0.13304 1848090.0 581 7.42475 119.75734 10.45994 923112.0 582 7.42119 119.75734 0.31646 1977000.0 583 10.46575 128.33272 3.23714 2987240.0 584 10.46415 128.29403 2.9298 1390240.0 585 10.46957 128.29403 3.63106 1341200.0 586 10.4643 128.29403 1.92264 4146500.0 587 10.46688 128.29403 2.3659 6454670.0 588 8.73277 120.48997 4.35419 3652840.0 589 8.73489 120.4813 4.14366 11226500.0 590 8.7354 120.49345 3.42868 5174230.0 591 8.73684 120.50241 1.55309 3037720.0 592 8.7353 120.48419 7.85999 3344000.0 593 8.73394 120.50241 7.41357 16273400.0 594 8.73553 120.50241 7.57679 13090500.0 595 8.73193 120.50241 0.39007 1345360.0 596 8.73888 120.50241 -0.52433 978467.0 597 7.57413 120.66638 4.14941 3123360.0 598 7.57169 120.63885 3.41316 10281100.0 599 7.57178 120.66705 2.80794 7184200.0 600 7.57188 120.64841 1.5404 22505800.0 601 7.5727 120.64012 -0.26915 11318000.0 602 7.57278 120.68988 -0.56219 6885200.0 603 7.57162 120.65112 7.84773 13659400.0 604 7.57178 120.66481 3.85843 2346540.0 605 7.56969 120.66481 3.09992 1959300.0 606 7.5761 120.66481 0.37389 2580860.0 607 7.84979 121.12811 4.36956 6117280.0 608 7.84994 121.11532 3.40282 3253430.0 609 7.84999 121.11532 2.9154 10267700.0 610 7.85005 121.12226 2.30282 19361300.0 611 7.85053 121.11309 1.53446 7881010.0 612 7.85209 121.11712 0.84368 5712570.0 613 7.85025 121.11225 0.39899 22756200.0 614 7.85014 121.10936 -0.26462 5346300.0 615 7.84471 121.11712 -0.53547 2590570.0 616 7.84975 121.11712 4.15154 1577420.0 617 8.64302 119.47884 4.20737 14102000.0 618 8.64228 119.47609 2.99349 16591400.0 619 8.64151 119.50007 0.86788 6970910.0 620 8.64083 119.43283 0.41542 4025820.0 621 8.64306 119.48784 7.84123 13297700.0 622 8.64267 119.48871 7.55404 2277680.0 623 8.64406 119.48871 6.62725 1474010.0 624 8.64137 119.48871 6.06349 1319060.0 625 8.64367 119.48871 3.39802 1928060.0 626 6.6458 110.25107 2.2045 4487310.0 627 6.64697 110.25339 8.2627 22672600.0 628 6.64862 110.2466 6.07032 1297700.0 629 6.64507 110.2466 4.5643 2589500.0 630 6.64822 110.2466 4.11981 2546440.0 631 6.64664 110.2466 3.01367 2943030.0 632 8.26392 110.24534 4.12516 3534990.0 633 8.26541 110.27095 3.01252 3575960.0 634 8.26737 110.25107 2.20336 4752030.0 635 8.26259 110.25107 4.58145 2839990.0 636 8.26792 110.25107 7.94253 953740.0 637 8.56554 122.16929 4.19434 4545560.0 638 8.56289 122.15674 3.98384 12311200.0 639 8.5639 122.16218 2.25237 5471840.0 640 8.56593 122.17437 0.68177 4539800.0 641 8.56382 122.16929 7.87327 2552650.0 642 8.5665 122.16929 1.49429 1424700.0 643 8.56027 122.16929 1.78048 1572310.0 644 8.56486 122.16929 3.38976 6015800.0 645 8.4175 118.89147 3.97248 3581400.0 646 8.41786 118.84735 1.48779 8015410.0 647 8.421 118.83875 7.83895 2339490.0 648 8.41677 118.83875 4.24266 1253880.0 649 8.48986 117.29473 1.50069 5566660.0 650 8.49271 117.30962 0.87557 2517680.0 651 8.48984 117.30962 2.13551 7634870.0 652 7.76484 119.27966 4.23905 14219200.0 653 7.76302 119.24428 3.99838 5404980.0 654 7.76539 119.27622 3.71845 3194980.0 655 7.76414 119.28143 2.55507 34842800.0 656 7.76508 119.29966 1.93255 7705200.0 657 7.76688 119.28327 1.76746 9995010.0 658 7.76644 119.29224 0.68225 4401740.0 659 7.76595 119.28006 8.48788 14029400.0 660 7.76879 119.28865 8.24646 2935110.0 661 7.89407 115.99982 4.25291 3580040.0 662 7.88663 115.97659 3.99615 10164600.0 663 7.88599 115.96805 3.27988 3080690.0 664 7.88853 116.02066 1.46592 14658800.0 665 7.88954 116.02066 0.85872 13894900.0 666 7.88829 116.02066 8.22949 14483300.0 667 7.88903 116.02066 1.61614 9725230.0 668 6.85976 111.17792 7.44058 127941000.0 669 8.14919 108.03161 4.28968 6878820.0 670 8.15016 108.02585 7.91516 13957000.0 671 7.91275 123.41923 4.35469 8983650.0 672 7.91337 123.42339 1.51894 17838000.0 673 7.99599 121.67008 1.48253 18689800.0 674 8.0052 120.06512 4.3307 15591100.0 675 8.00696 120.09148 1.50189 5906570.0 676 8.07675 123.65035 1.46097 4557470.0 677 8.07918 123.65035 4.34377 5494780.0 678 6.94459 112.75272 7.63773 20615200.0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . aliased 6.891 ppm . . . 4.764 . . 36771 1 2 . . N 15 HN 1 aliased 28.009 ppm . . . 116.556 . . 36771 1 3 . . H 1 HN . aliased 14.999 ppm . . . 4.764 . . 36771 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 36771 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions . _Spectral_peak_list.Chemical_shift_list assigned_chemical_shifts_1 _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format unknown _Spectral_peak_list.Text_data ; Number Position F1 Position F2 Position F3 Volume 1 3.32279 29.71707 3.02474 9331900.0 2 3.31408 29.76458 0.93475 1773410.0 3 3.31707 29.73354 4.5476 1422090.0 4 4.23175 59.68636 2.57013 4624250.0 5 1.78857 34.08479 0.91058 4762330.0 6 1.78055 34.09681 4.23336 1348500.0 7 0.62169 20.43964 3.80312 2502790.0 8 0.62004 20.39693 2.59177 2774820.0 9 0.61977 20.40571 1.77767 10744900.0 10 0.6193 20.35455 0.94473 11242600.0 11 0.6197 20.35455 4.2307 4710040.0 12 0.61899 20.38536 1.42088 2886120.0 13 2.54358 32.69252 1.72031 11781300.0 14 2.54551 32.72692 4.40688 3486300.0 15 3.79477 51.23662 2.57323 10339600.0 16 3.83866 60.2646 0.81985 5867280.0 17 4.08762 54.76629 1.39356 16655100.0 18 4.2837 56.85646 1.83915 3702720.0 19 4.27762 56.91912 7.28272 1597530.0 20 1.57915 28.40725 1.81821 5422310.0 21 3.22803 64.95268 2.85361 2121560.0 22 3.2337 64.91788 1.70988 2122080.0 23 3.22747 64.95268 1.4138 1847460.0 24 3.23067 64.95268 0.85688 3416810.0 25 1.70402 37.72944 1.39165 1523350.0 26 0.80075 13.41419 1.71566 6404990.0 27 0.79869 13.41419 1.40784 6477570.0 28 0.7975 13.41419 8.90986 1098880.0 29 0.80342 13.41419 2.32443 1011450.0 30 0.79998 13.41419 2.04417 932262.0 31 0.88616 28.93405 1.69091 1492740.0 32 0.88616 28.95183 1.41276 5824190.0 33 0.65406 16.66184 3.21203 5193540.0 34 0.65537 16.61563 1.7054 9620060.0 35 0.6548 16.60265 1.42274 2569310.0 36 2.85822 30.07432 4.69531 2293360.0 37 3.44725 30.02039 4.66769 3714980.0 38 3.44753 30.09706 2.87006 17947100.0 39 4.10321 57.7707 8.56938 11418700.0 40 3.43051 43.71979 2.075 2447130.0 41 3.43031 43.71228 1.81165 2862060.0 42 3.43464 43.71979 3.66185 9735610.0 43 3.65868 43.76138 2.07316 1906270.0 44 3.66077 43.71979 1.79566 2892810.0 45 3.66001 43.71979 1.88757 2387150.0 46 4.00353 56.11861 8.3099 8988080.0 47 4.00356 56.10051 2.19355 2174610.0 48 4.00472 56.10051 8.56084 1984180.0 49 2.00337 36.38137 4.00005 1869740.0 50 2.37545 48.58343 1.47081 4800620.0 51 2.37551 48.58377 3.2497 5517800.0 52 2.37522 48.52059 2.77687 1947970.0 53 2.38041 48.49816 8.29424 1368250.0 54 2.37518 48.50065 2.18544 4220690.0 55 2.17837 39.60332 2.77831 10768900.0 56 2.18085 39.60332 8.28428 1470890.0 57 2.17589 39.60332 7.41695 1025750.0 58 2.78254 39.64426 7.43354 1289090.0 59 1.46756 48.33349 3.247 8984550.0 60 1.46881 48.34213 1.8128 2495790.0 61 1.46924 48.32786 2.16709 1339470.0 62 3.24587 48.33633 1.82028 3237740.0 63 1.79088 25.27279 1.36374 7704940.0 64 0.63945 8.7561 2.19171 2288940.0 65 0.63968 8.7561 4.3568 7304700.0 66 0.64249 8.7561 3.8811 1733680.0 67 0.64061 8.7561 3.27839 954069.0 68 0.79887 16.24511 4.35165 4062780.0 69 0.80284 16.30758 2.97612 1626930.0 70 0.80119 16.30303 1.3752 6413640.0 71 0.80195 16.24205 8.26808 2302900.0 72 0.80099 16.30172 6.63284 1996340.0 73 0.7993 16.24511 3.31488 1463660.0 74 0.7982 16.24511 3.43044 1532160.0 75 0.8001 16.24511 2.17401 7394670.0 76 4.46696 51.80256 2.52258 5079710.0 77 2.53904 41.30767 3.12167 11667500.0 78 1.37305 18.15227 3.92216 18404300.0 79 1.37273 18.15552 8.06923 5866180.0 80 1.37498 18.12898 3.11538 2083890.0 81 3.89684 59.43242 1.85832 4395470.0 82 2.98561 41.70395 3.30413 5311510.0 83 2.98671 41.61754 1.58542 3903510.0 84 3.28586 41.6006 1.58416 3780890.0 85 3.83951 61.15612 7.91025 1120810.0 86 3.83444 61.15612 8.24586 1269680.0 87 3.95297 58.11027 1.47793 3697020.0 88 1.48335 40.89384 1.75026 13332000.0 89 1.77844 40.92752 3.9431 2379070.0 90 0.66311 23.05928 3.96615 14989100.0 91 0.66312 23.05095 2.54184 7347490.0 92 0.66301 23.04507 2.26007 4970590.0 93 0.6643 23.07573 1.72837 9329710.0 94 0.74929 25.02338 2.56486 1505410.0 95 0.75024 25.02338 1.47859 6120460.0 96 4.3625 57.261 2.67018 5503640.0 97 4.359 57.261 8.34735 4312440.0 98 2.66727 33.09253 2.14623 16357700.0 99 2.66606 33.09275 4.08832 1141860.0 100 2.66594 33.09275 1.94408 3428300.0 101 3.10795 46.81724 1.63542 2061350.0 102 3.11401 46.78981 3.49583 12458400.0 103 3.10955 46.81235 9.28364 2041980.0 104 3.5013 46.73365 9.3017 3006970.0 105 3.39903 46.99065 2.31526 20096200.0 106 3.58435 66.35434 2.05007 3472780.0 107 3.58576 66.35593 1.50472 4491800.0 108 3.58281 66.35455 7.70335 3987640.0 109 0.82959 20.98811 2.04742 13325400.0 110 0.83226 20.98811 3.58831 7206140.0 111 0.96297 22.53069 4.09749 4915630.0 112 0.96066 22.59852 2.05611 13947100.0 113 0.96196 22.59896 7.71074 7206480.0 114 3.84483 57.14169 8.26754 2090500.0 115 0.61088 43.15344 3.83662 1862700.0 116 0.61602 43.14143 1.62157 8968170.0 117 1.62552 43.12324 8.22536 2016550.0 118 0.71842 22.91561 -0.21319 1948760.0 119 0.71324 22.93874 2.16718 3046370.0 120 0.71577 22.89862 1.6184 13367800.0 121 0.7111 22.87904 8.24206 2108260.0 122 0.70373 27.40808 0.32689 1262830.0 123 0.70877 27.36765 1.61492 6365500.0 124 3.13333 61.78707 2.34982 2182300.0 125 3.13659 61.74884 2.09622 4138190.0 126 3.13156 61.78293 0.98585 2243200.0 127 3.13083 61.74989 8.24762 2164470.0 128 3.14034 61.70124 7.49034 1932150.0 129 2.09299 39.08711 8.26656 2245970.0 130 2.36418 39.08936 2.10476 8661370.0 131 2.37001 39.03063 8.23658 1613810.0 132 2.3635 39.05479 0.02908 1001170.0 133 3.97641 54.48206 7.75333 3307890.0 134 1.49415 18.00254 3.96256 19970200.0 135 1.49368 17.91213 7.7231 10161300.0 136 1.49485 17.97607 2.37091 1253860.0 137 3.88609 58.46338 1.70521 9685330.0 138 3.88905 58.47165 1.27928 4358980.0 139 3.88549 58.45147 7.3803 4099080.0 140 1.28214 30.39369 1.71179 14933300.0 141 1.67385 35.07875 3.88931 3293570.0 142 2.18006 34.38526 2.40425 14473400.0 143 2.17468 34.3308 4.64681 1759560.0 144 2.17788 34.3308 7.50893 1148220.0 145 2.38961 34.42742 -0.67661 1473170.0 146 2.38209 34.37155 4.65512 3515220.0 147 2.3801 34.34177 7.51193 1142450.0 148 3.75889 54.42743 -0.66353 1932730.0 149 3.75383 54.43431 0.32333 1154250.0 150 3.75122 54.43431 0.99657 1204360.0 151 0.97689 36.16454 0.34665 3604620.0 152 3.94305 65.65729 2.08798 5660090.0 153 3.94256 65.68856 9.7293 4378970.0 154 3.94461 65.64476 7.48745 4170740.0 155 3.94216 65.71863 1.18763 2481380.0 156 1.17835 20.43988 3.97332 11036600.0 157 1.1807 20.49704 2.09694 9884280.0 158 1.35621 23.09151 4.49789 11316600.0 159 1.35695 23.06304 3.9485 14283600.0 160 1.35826 23.04002 2.08967 11677500.0 161 1.35684 23.09963 2.58232 3819210.0 162 3.41599 43.01631 3.20791 6660600.0 163 3.40678 43.0098 1.45707 1561300.0 164 5.79267 56.0225 7.50689 1264550.0 165 5.79345 56.0225 7.68017 1113950.0 166 5.60852 45.77928 4.63816 13376200.0 167 5.61069 45.77928 9.70676 3098130.0 168 4.49722 60.57338 2.5914 3994900.0 169 2.66332 36.8989 4.50071 2175210.0 170 2.66425 36.89371 1.35125 1178540.0 171 4.95142 69.35887 4.71247 7959680.0 172 1.494 22.32612 4.94806 13179300.0 173 1.49274 22.32693 4.69229 10140300.0 174 5.45329 61.67326 3.25769 2477260.0 175 5.45247 61.6472 2.72864 1874620.0 176 5.45307 61.70962 0.83791 3423270.0 177 2.73182 38.02466 1.35534 1894350.0 178 2.73588 38.01143 3.26133 7170800.0 179 2.74038 38.04775 3.55745 1279110.0 180 3.24938 38.02453 2.47187 2115980.0 181 0.81019 27.33474 3.58694 2594820.0 182 0.80814 27.33222 2.71602 4957710.0 183 0.80936 27.38238 2.45841 11957200.0 184 0.80968 27.36419 2.24613 2407580.0 185 0.80842 27.37106 5.44802 1295570.0 186 0.8101 27.32046 1.45151 4359310.0 187 0.80941 27.32046 1.60031 3008090.0 188 0.80891 27.32046 3.27225 9128910.0 189 0.8276 24.50789 2.46298 9817610.0 190 0.82635 24.45156 8.16976 2633910.0 191 0.82489 24.49155 3.26935 2895940.0 192 5.51483 57.16364 2.61592 3471150.0 193 5.51472 57.16821 2.20117 3807820.0 194 2.24394 30.18948 5.4975 1048410.0 195 2.60062 30.05767 2.24568 12544200.0 196 3.48913 43.25521 2.23145 3642560.0 197 3.4904 43.20437 1.36966 1476400.0 198 3.48229 43.24528 3.73125 7136140.0 199 3.7424 43.31007 2.2001 3571490.0 200 3.74483 43.30526 5.51188 2304680.0 201 3.74097 43.25018 1.36543 1290860.0 202 2.12323 26.75774 2.61144 3301040.0 203 2.11498 26.72286 5.53226 1305370.0 204 2.21906 26.75406 2.61476 2789260.0 205 2.61791 40.21539 3.25247 17134300.0 206 3.85938 44.97843 4.65027 12108300.0 207 4.46717 65.09378 2.47898 10859300.0 208 2.25987 41.19094 4.74288 2431610.0 209 2.26217 41.13883 2.68461 8940140.0 210 3.36545 53.17206 1.33447 9508170.0 211 3.36504 53.09554 -0.59076 5250750.0 212 1.33252 19.54616 5.78563 3079990.0 213 1.33479 19.54616 7.70699 8246210.0 214 4.08373 55.06461 2.56517 7376030.0 215 3.69762 54.59965 0.87913 1472660.0 216 3.69807 54.6425 0.49625 2421540.0 217 -0.05549 41.3552 0.87466 1258890.0 218 -0.0586 41.3552 3.69121 1636790.0 219 0.50131 41.37806 0.87072 1790490.0 220 0.50556 41.33882 -0.05457 10089100.0 221 -0.58975 24.58679 1.33104 3807390.0 222 -0.5897 24.58933 0.49975 3880250.0 223 -0.59373 24.58679 1.63452 1092970.0 224 -0.59091 24.58679 -0.05578 5386120.0 225 0.02623 22.07195 -0.58914 13904900.0 226 0.02438 22.10121 0.8819 9169400.0 227 3.9425 50.80965 1.98185 6079930.0 228 3.94656 50.76759 7.25766 2204540.0 229 3.94468 50.78787 2.23385 3366780.0 230 1.97564 43.9539 2.23721 19730700.0 231 1.98197 43.98382 7.2566 1568910.0 232 0.96149 32.60325 3.00599 2672410.0 233 0.96292 32.60325 4.40849 1671810.0 234 0.96315 32.60325 3.2767 1217280.0 235 1.82512 32.60325 4.40433 5603290.0 236 1.82424 32.60107 0.9594 13203100.0 237 1.82445 32.60107 3.01891 3101650.0 238 1.82678 32.60107 3.27802 2626950.0 239 3.36719 60.59399 1.27356 4364490.0 240 3.36675 60.59843 7.43924 8481310.0 241 3.36645 60.59399 0.47974 1711640.0 242 3.36752 60.59399 -1.55162 1079490.0 243 1.26246 31.91333 1.7957 14858700.0 244 3.01974 49.33571 1.49816 3724560.0 245 3.01959 49.34919 3.3049 16963400.0 246 3.29558 49.36422 1.26219 878282.0 247 1.49719 27.07957 1.27871 7580580.0 248 1.49824 27.1074 3.29972 3380740.0 249 1.66109 27.08594 3.30623 5174230.0 250 1.65836 27.08594 3.03875 2603810.0 251 -1.54088 22.80494 1.36234 8164900.0 252 -1.54183 22.85647 0.50413 2727590.0 253 -1.53977 22.84476 -0.60348 4310650.0 254 1.63399 21.77893 4.32372 3302670.0 255 1.6332 21.7599 3.42787 1703910.0 256 5.67641 55.05675 3.51189 2366810.0 257 5.67642 55.08375 3.27394 3473930.0 258 5.67586 55.06489 10.241 4662140.0 259 3.26858 41.4657 3.50661 12814100.0 260 3.26515 41.406 2.11336 1390480.0 261 3.84598 66.97031 2.71491 2939380.0 262 3.84114 66.98973 4.41232 1849400.0 263 3.84246 66.99284 8.85602 1849920.0 264 3.84279 66.94962 1.62294 5064060.0 265 2.70279 31.70167 1.36896 2531520.0 266 1.15718 22.07948 2.7072 11205600.0 267 1.15006 22.1342 1.51608 8495680.0 268 1.3583 24.0776 8.84857 5197510.0 269 1.35989 24.0776 2.20356 2832280.0 270 1.36064 24.0776 3.25882 3884660.0 271 3.43771 32.02566 4.78012 1546650.0 272 3.63336 32.02941 3.43636 12154900.0 273 3.63916 32.04756 4.78088 2250840.0 274 1.55206 15.57927 4.40437 11893800.0 275 1.55131 15.56304 8.83133 6124710.0 276 1.55033 15.54834 5.2345 1372340.0 277 4.30987 65.47635 2.35253 6214930.0 278 4.30896 65.47635 1.24394 2772100.0 279 3.31836 51.82054 3.73152 12235400.0 280 3.31552 51.75289 8.79799 1234600.0 281 5.27258 53.86842 3.09451 3065300.0 282 2.74921 33.30143 5.28591 1197250.0 283 3.07385 33.31965 2.76704 8548940.0 284 2.75577 40.34755 0.85596 2089290.0 285 2.75805 40.30059 4.18192 1783610.0 286 2.94875 40.30487 4.19135 1527170.0 287 2.9475 40.30487 2.76299 8284010.0 288 4.0799 56.47967 3.18518 5561120.0 289 4.08133 56.47967 7.66494 1995410.0 290 2.83692 42.77799 0.66947 1457960.0 291 2.83863 42.75766 3.21436 5244300.0 292 2.83907 42.8049 0.86639 1253360.0 293 0.52843 42.59508 0.78166 2844120.0 294 0.52724 42.59508 3.28445 1242150.0 295 1.85675 42.63325 0.80211 3137150.0 296 1.85118 42.55687 0.52477 8147790.0 297 2.69254 54.81752 0.45803 10873600.0 298 2.69489 54.85695 -0.11701 5225640.0 299 2.6917 54.83177 -2.28602 1376940.0 300 2.68644 54.85066 8.31017 1796250.0 301 2.69119 54.85066 6.87266 1009670.0 302 0.48567 18.06607 3.8937 3266640.0 303 0.48313 18.14258 8.33565 6120920.0 304 0.48685 18.06076 7.68017 2773200.0 305 3.86658 62.27943 7.90923 1407050.0 306 3.10626 38.53236 3.85324 2641440.0 307 3.22754 38.55725 3.86363 1669550.0 308 -1.22726 20.81054 0.71244 1121530.0 309 -1.23037 20.81135 -0.14847 3232270.0 310 -1.23305 20.75985 2.33182 2281250.0 311 -1.23394 20.75985 1.92988 2874170.0 312 -1.23305 20.75985 1.10368 5753820.0 313 -1.23317 20.75985 -2.27309 6026670.0 314 -1.23305 20.75985 0.29273 3739720.0 315 -1.22905 20.75985 6.88982 781248.0 316 -2.2795 21.72966 2.34991 2593000.0 317 -2.27376 21.76367 1.10097 4947960.0 318 -2.2779 21.68256 6.9032 3204940.0 319 3.50439 60.07417 1.76247 4000370.0 320 3.50778 60.07417 9.36612 3703310.0 321 3.50641 60.07417 8.48281 1867390.0 322 3.50645 60.07417 -1.20441 847785.0 323 3.50508 60.07417 3.94072 1776830.0 324 3.50512 60.07417 1.81789 4097770.0 325 2.06422 38.57477 4.65159 1396540.0 326 0.90409 10.2516 4.64557 8356670.0 327 0.90287 10.27446 2.06091 2899100.0 328 0.90454 10.2331 1.75771 2730290.0 329 0.90043 10.23109 3.48463 890554.0 330 0.90219 10.23109 1.4545 11016100.0 331 1.43746 17.88276 4.64136 6495710.0 332 1.4392 17.87816 2.0591 11516600.0 333 6.84224 46.29201 10.92172 2414380.0 334 6.82666 46.29706 8.8579 1984850.0 335 6.83994 46.30917 7.40043 8915380.0 336 0.76933 31.3328 1.30353 4934260.0 337 2.25837 43.08201 1.77668 8853320.0 338 4.23438 63.08242 1.65616 10707700.0 339 4.23455 63.06036 0.44211 5326900.0 340 0.42194 31.87615 0.22978 3299080.0 341 0.42173 31.89976 1.65524 14719400.0 342 0.42276 31.87615 -0.61204 1172690.0 343 0.41918 31.87615 3.2815 828326.0 344 3.28458 50.5472 0.21968 3127590.0 345 3.27754 50.57308 4.22399 966344.0 346 3.35716 50.58288 1.65406 1230000.0 347 0.21861 25.88132 3.3295 2915900.0 348 0.21721 25.91369 1.64686 1460730.0 349 0.21366 25.91369 -0.05195 943387.0 350 1.17976 25.90028 0.40607 2718710.0 351 1.17975 25.91807 0.21133 13231900.0 352 1.17907 25.90028 0.00191 1271930.0 353 1.17677 25.90028 3.28496 4310980.0 354 1.17829 25.9423 1.65144 3522010.0 355 1.17677 25.90028 3.35378 3996510.0 356 0.71114 15.87053 6.83601 1068980.0 357 6.0143 65.86538 3.8597 1594410.0 358 6.01097 65.84091 3.48658 5810380.0 359 6.01525 65.79152 3.16556 2876840.0 360 3.48592 33.49529 3.15512 11008000.0 361 3.48212 33.52459 3.85053 3138740.0 362 4.24975 45.49134 5.97336 18661400.0 363 5.9641 45.49191 9.34473 5711340.0 364 1.92169 39.08621 4.75191 2030430.0 365 1.92269 39.0637 9.37276 1746640.0 366 2.76968 39.0909 1.91843 11048400.0 367 2.76807 39.1103 4.75361 3525900.0 368 1.40466 21.14454 0.31456 2091360.0 369 1.40749 21.10178 4.44631 17402100.0 370 1.40472 21.12911 7.5536 6222980.0 371 1.40112 21.12911 4.73497 4124800.0 372 1.40235 21.12911 7.73974 3087210.0 373 1.27774 43.14802 -0.18297 2449700.0 374 1.27848 43.19799 3.05853 843200.0 375 1.28323 43.19799 4.54294 1678550.0 376 1.27753 43.19799 8.66929 944785.0 377 1.40027 43.14915 -0.18651 2202770.0 378 1.40849 43.19799 3.06405 1046140.0 379 1.40476 43.19799 4.54116 1687700.0 380 -0.1884 25.14614 3.07601 1094180.0 381 -0.18666 25.14614 2.77017 4507050.0 382 -0.18946 25.14614 2.20312 2232960.0 383 -0.18558 25.14614 1.9072 2397430.0 384 0.31037 22.46072 -0.18551 11571800.0 385 0.30989 22.44235 4.52652 10853500.0 386 0.30843 22.45976 2.73794 1490640.0 387 0.31381 22.44144 2.22472 2746320.0 388 0.3108 22.50209 1.38156 15992500.0 389 0.31085 22.47647 0.70764 8350630.0 390 0.30991 22.45976 3.05391 1543810.0 391 1.38381 26.90162 2.76539 2079980.0 392 2.59131 42.43193 4.60819 4308580.0 393 2.59188 42.43664 8.67171 1723970.0 394 2.72871 42.4133 4.60565 4353510.0 395 3.65413 60.24188 2.25171 2519970.0 396 3.65305 60.24188 1.94133 6244450.0 397 3.65354 60.24188 1.14104 763242.0 398 3.6564 60.24188 6.97855 1258840.0 399 3.65185 60.24188 7.19777 1056370.0 400 3.87407 60.33193 1.37399 2158010.0 401 3.87916 60.33193 8.41042 1823060.0 402 3.25361 43.7785 3.06985 16705500.0 403 3.87071 56.94477 3.08347 2910070.0 404 3.87023 56.92291 2.21309 4286670.0 405 3.87781 56.94623 7.00782 1638820.0 406 2.20259 41.92953 1.36711 3125360.0 407 2.1945 41.95753 0.70423 4073700.0 408 2.20176 41.92844 3.06828 7891170.0 409 2.81047 64.61761 1.5342 3085890.0 410 2.81436 64.63341 1.13019 1732700.0 411 2.80913 64.6547 0.29548 2689430.0 412 2.81219 64.60882 -0.13656 4286250.0 413 2.80731 64.61761 -1.20435 1077350.0 414 1.39999 35.59592 2.83585 930484.0 415 0.12595 11.13239 3.84521 3265480.0 416 0.12482 11.04822 3.52111 4085700.0 417 0.12562 11.03874 1.1407 7457850.0 418 0.12594 11.04822 3.13695 1255610.0 419 0.12731 11.04822 8.46448 862176.0 420 0.31768 28.69942 -0.14373 2037140.0 421 1.12457 28.64788 0.31239 7035310.0 422 1.1187 28.69743 -0.13796 1707190.0 423 -0.1179 17.19587 -2.26365 1382220.0 424 -0.11866 17.19783 1.3936 9293340.0 425 -0.11886 17.1527 0.44923 9062840.0 426 -0.11791 17.16422 3.1336 779270.0 427 2.94467 29.55715 1.37002 2752540.0 428 2.93997 29.5513 3.43284 6234510.0 429 3.43402 29.55741 4.38237 2271220.0 430 3.41266 58.39824 1.53383 2305490.0 431 3.41062 58.37512 -0.24461 3455480.0 432 -0.27528 42.27783 -0.53647 1859850.0 433 -0.27676 42.19777 1.53338 7568730.0 434 0.01655 24.04766 3.41057 8159200.0 435 0.01761 23.99022 2.08494 4623940.0 436 -0.55757 26.55705 1.55008 3649270.0 437 -0.56049 26.55705 3.40413 1053960.0 438 2.90704 67.74448 1.49195 1296080.0 439 2.91353 67.70079 2.30884 1257700.0 440 2.29886 30.95556 0.86521 3163370.0 441 2.29481 30.95698 0.39727 3382940.0 442 4.22211 55.76587 1.80061 2537400.0 443 4.22083 55.79059 2.25998 4265040.0 444 3.01262 36.42291 2.23619 6554220.0 445 3.0114 36.49134 4.19557 2398890.0 446 3.9902 62.07298 2.55796 2226040.0 447 3.99041 62.00565 0.65776 4800540.0 448 3.2853 60.35999 2.13159 2196840.0 449 3.28206 60.34324 0.81773 5089860.0 450 3.27839 60.30278 8.42096 1780660.0 451 1.48478 34.29938 3.28323 1987670.0 452 1.47844 34.27689 2.12712 8149960.0 453 3.71465 58.72326 3.16354 4092390.0 454 3.71727 58.72211 8.4856 2553820.0 455 3.10126 42.30896 3.71375 1801680.0 456 2.52456 44.09035 4.24516 3510010.0 457 1.46725 30.18073 0.84774 4319380.0 458 1.4733 30.22538 3.99725 1573660.0 459 1.62314 30.29089 0.85597 3958440.0 460 1.61683 30.26792 3.9788 2234900.0 461 2.91916 41.84589 0.85432 3891860.0 462 2.92097 41.86704 3.97598 3569680.0 463 2.91866 41.84589 0.94571 2241710.0 464 2.9832 41.84589 0.85369 4128480.0 465 2.98243 41.84589 3.97777 3571960.0 466 2.98395 41.84589 0.94697 2596610.0 467 4.40397 54.30912 8.2469 1802060.0 468 1.62763 18.89818 4.4125 13016300.0 469 1.6265 18.89818 3.31408 1051890.0 470 1.52517 19.34544 4.35671 9074230.0 471 1.47447 19.26432 4.35671 10106100.0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aliphatic . aliased 11.276 ppm . . . 4.764 . . 36771 2 2 . . C 13 C-aliphatic 1 aliased 40.005 ppm . . . 27.250 . . 36771 2 3 . . H 1 C-aliphatic . aliased 14.999 ppm . . . 4.764 . . 36771 2 stop_ save_