data_52865 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52865 _Entry.Title ; Backbone 1H, 13C, 15N chemical shifts of ICL3 from M1 muscarinic cholinergic receptor [Homo sapiens] ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-01-16 _Entry.Accession_date 2025-01-16 _Entry.Last_release_date 2025-01-16 _Entry.Original_release_date 2025-01-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Jiannan Wang . . . . 52865 2 Xiaogang Niu . . . . 52865 3 Changwen Jin . . . . 52865 4 Yunfei Hu . . . . 52865 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52865 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 209 52865 '15N chemical shifts' 100 52865 '1H chemical shifts' 100 52865 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 . . 2025-11-18 . original BMRB . 52865 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52865 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40178795 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C and 15N resonance assignments of the third intracellular loop of the muscarinic acetylcholine receptor M1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 19 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _Citation.Journal_CSD . _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 147 _Citation.Page_last 151 _Citation.Year 2025 _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 Jiannan Wang . . . . 52865 1 2 Xiaogang Niu . . . . 52865 1 3 Changwen Jin . . . . 52865 1 4 Yunfei Hu . . . . 52865 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52865 _Assembly.ID 1 _Assembly.Name 'ICL3 from M1 muscarinic cholinergic receptor [Homo sapiens]' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'ICL3 from M1 muscarinic cholinergic receptor [Homo sapiens]' 1 $entity_1 . . yes native no no . . . 52865 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52865 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; QGSETPGKGGGSSSSSERSQ PGAEGSPETPPGRCCRCCRA PRLLQAYSWKEEEEEDEGSM ESLTSSEGEEPGSEVVIKMP MVDPEAQAPTKQPPRSSPNT VKRPTKKGRDRAGKGQKPRG KEQLAKRK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 128 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 1 GLN . 52865 1 2 2 GLY . 52865 1 3 3 SER . 52865 1 4 4 GLU . 52865 1 5 5 THR . 52865 1 6 6 PRO . 52865 1 7 7 GLY . 52865 1 8 8 LYS . 52865 1 9 9 GLY . 52865 1 10 10 GLY . 52865 1 11 11 GLY . 52865 1 12 12 SER . 52865 1 13 13 SER . 52865 1 14 14 SER . 52865 1 15 15 SER . 52865 1 16 16 SER . 52865 1 17 17 GLU . 52865 1 18 18 ARG . 52865 1 19 19 SER . 52865 1 20 20 GLN . 52865 1 21 21 PRO . 52865 1 22 22 GLY . 52865 1 23 23 ALA . 52865 1 24 24 GLU . 52865 1 25 25 GLY . 52865 1 26 26 SER . 52865 1 27 27 PRO . 52865 1 28 28 GLU . 52865 1 29 29 THR . 52865 1 30 30 PRO . 52865 1 31 31 PRO . 52865 1 32 32 GLY . 52865 1 33 33 ARG . 52865 1 34 34 CYS . 52865 1 35 35 CYS . 52865 1 36 36 ARG . 52865 1 37 37 CYS . 52865 1 38 38 CYS . 52865 1 39 39 ARG . 52865 1 40 40 ALA . 52865 1 41 41 PRO . 52865 1 42 42 ARG . 52865 1 43 43 LEU . 52865 1 44 44 LEU . 52865 1 45 45 GLN . 52865 1 46 46 ALA . 52865 1 47 47 TYR . 52865 1 48 48 SER . 52865 1 49 49 TRP . 52865 1 50 50 LYS . 52865 1 51 51 GLU . 52865 1 52 52 GLU . 52865 1 53 53 GLU . 52865 1 54 54 GLU . 52865 1 55 55 GLU . 52865 1 56 56 ASP . 52865 1 57 57 GLU . 52865 1 58 58 GLY . 52865 1 59 59 SER . 52865 1 60 60 MET . 52865 1 61 61 GLU . 52865 1 62 62 SER . 52865 1 63 63 LEU . 52865 1 64 64 THR . 52865 1 65 65 SER . 52865 1 66 66 SER . 52865 1 67 67 GLU . 52865 1 68 68 GLY . 52865 1 69 69 GLU . 52865 1 70 70 GLU . 52865 1 71 71 PRO . 52865 1 72 72 GLY . 52865 1 73 73 SER . 52865 1 74 74 GLU . 52865 1 75 75 VAL . 52865 1 76 76 VAL . 52865 1 77 77 ILE . 52865 1 78 78 LYS . 52865 1 79 79 MET . 52865 1 80 80 PRO . 52865 1 81 81 MET . 52865 1 82 82 VAL . 52865 1 83 83 ASP . 52865 1 84 84 PRO . 52865 1 85 85 GLU . 52865 1 86 86 ALA . 52865 1 87 87 GLN . 52865 1 88 88 ALA . 52865 1 89 89 PRO . 52865 1 90 90 THR . 52865 1 91 91 LYS . 52865 1 92 92 GLN . 52865 1 93 93 PRO . 52865 1 94 94 PRO . 52865 1 95 95 ARG . 52865 1 96 96 SER . 52865 1 97 97 SER . 52865 1 98 98 PRO . 52865 1 99 99 ASN . 52865 1 100 100 THR . 52865 1 101 101 VAL . 52865 1 102 102 LYS . 52865 1 103 103 ARG . 52865 1 104 104 PRO . 52865 1 105 105 THR . 52865 1 106 106 LYS . 52865 1 107 107 LYS . 52865 1 108 108 GLY . 52865 1 109 109 ARG . 52865 1 110 110 ASP . 52865 1 111 111 ARG . 52865 1 112 112 ALA . 52865 1 113 113 GLY . 52865 1 114 114 LYS . 52865 1 115 115 GLY . 52865 1 116 116 GLN . 52865 1 117 117 LYS . 52865 1 118 118 PRO . 52865 1 119 119 ARG . 52865 1 120 120 GLY . 52865 1 121 121 LYS . 52865 1 122 122 GLU . 52865 1 123 123 GLN . 52865 1 124 124 LEU . 52865 1 125 125 ALA . 52865 1 126 126 LYS . 52865 1 127 127 ARG . 52865 1 128 128 LYS . 52865 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 . GLN 1 1 52865 1 . GLY 2 2 52865 1 . SER 3 3 52865 1 . GLU 4 4 52865 1 . THR 5 5 52865 1 . PRO 6 6 52865 1 . GLY 7 7 52865 1 . LYS 8 8 52865 1 . GLY 9 9 52865 1 . GLY 10 10 52865 1 . GLY 11 11 52865 1 . SER 12 12 52865 1 . SER 13 13 52865 1 . SER 14 14 52865 1 . SER 15 15 52865 1 . SER 16 16 52865 1 . GLU 17 17 52865 1 . ARG 18 18 52865 1 . SER 19 19 52865 1 . GLN 20 20 52865 1 . PRO 21 21 52865 1 . GLY 22 22 52865 1 . ALA 23 23 52865 1 . GLU 24 24 52865 1 . GLY 25 25 52865 1 . SER 26 26 52865 1 . PRO 27 27 52865 1 . GLU 28 28 52865 1 . THR 29 29 52865 1 . PRO 30 30 52865 1 . PRO 31 31 52865 1 . GLY 32 32 52865 1 . ARG 33 33 52865 1 . CYS 34 34 52865 1 . CYS 35 35 52865 1 . ARG 36 36 52865 1 . CYS 37 37 52865 1 . CYS 38 38 52865 1 . ARG 39 39 52865 1 . ALA 40 40 52865 1 . PRO 41 41 52865 1 . ARG 42 42 52865 1 . LEU 43 43 52865 1 . LEU 44 44 52865 1 . GLN 45 45 52865 1 . ALA 46 46 52865 1 . TYR 47 47 52865 1 . SER 48 48 52865 1 . TRP 49 49 52865 1 . LYS 50 50 52865 1 . GLU 51 51 52865 1 . GLU 52 52 52865 1 . GLU 53 53 52865 1 . GLU 54 54 52865 1 . GLU 55 55 52865 1 . ASP 56 56 52865 1 . GLU 57 57 52865 1 . GLY 58 58 52865 1 . SER 59 59 52865 1 . MET 60 60 52865 1 . GLU 61 61 52865 1 . SER 62 62 52865 1 . LEU 63 63 52865 1 . THR 64 64 52865 1 . SER 65 65 52865 1 . SER 66 66 52865 1 . GLU 67 67 52865 1 . GLY 68 68 52865 1 . GLU 69 69 52865 1 . GLU 70 70 52865 1 . PRO 71 71 52865 1 . GLY 72 72 52865 1 . SER 73 73 52865 1 . GLU 74 74 52865 1 . VAL 75 75 52865 1 . VAL 76 76 52865 1 . ILE 77 77 52865 1 . LYS 78 78 52865 1 . MET 79 79 52865 1 . PRO 80 80 52865 1 . MET 81 81 52865 1 . VAL 82 82 52865 1 . ASP 83 83 52865 1 . PRO 84 84 52865 1 . GLU 85 85 52865 1 . ALA 86 86 52865 1 . GLN 87 87 52865 1 . ALA 88 88 52865 1 . PRO 89 89 52865 1 . THR 90 90 52865 1 . LYS 91 91 52865 1 . GLN 92 92 52865 1 . PRO 93 93 52865 1 . PRO 94 94 52865 1 . ARG 95 95 52865 1 . SER 96 96 52865 1 . SER 97 97 52865 1 . PRO 98 98 52865 1 . ASN 99 99 52865 1 . THR 100 100 52865 1 . VAL 101 101 52865 1 . LYS 102 102 52865 1 . ARG 103 103 52865 1 . PRO 104 104 52865 1 . THR 105 105 52865 1 . LYS 106 106 52865 1 . LYS 107 107 52865 1 . GLY 108 108 52865 1 . ARG 109 109 52865 1 . ASP 110 110 52865 1 . ARG 111 111 52865 1 . ALA 112 112 52865 1 . GLY 113 113 52865 1 . LYS 114 114 52865 1 . GLY 115 115 52865 1 . GLN 116 116 52865 1 . LYS 117 117 52865 1 . PRO 118 118 52865 1 . ARG 119 119 52865 1 . GLY 120 120 52865 1 . LYS 121 121 52865 1 . GLU 122 122 52865 1 . GLN 123 123 52865 1 . LEU 124 124 52865 1 . ALA 125 125 52865 1 . LYS 126 126 52865 1 . ARG 127 127 52865 1 . LYS 128 128 52865 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52865 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52865 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52865 _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' . . . Escherichia coli . . . plasmid . . pET28a(+) . . . 52865 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52865 _Sample.ID 1 _Sample.Name M1_ICL3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% 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 'ICL3 from M1 muscarinic cholinergic receptor [Homo sapiens]' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 52865 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 52865 1 3 NaCl 'natural abundance' . . . . . . 0.1 . . M . . . . 52865 1 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 52865 1 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 52865 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'NMR condition' _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' 0.1 . M 52865 1 pH 6.7 . pH 52865 1 pressure 1 . atm 52865 1 temperature 298 . K 52865 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52865 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52865 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52865 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52865 2 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 52865 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance III HD 950MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 52865 _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' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52865 1 2 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52865 1 3 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52865 1 4 '3D HN(CA)N' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52865 1 5 '3D HN(COCA)N' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52865 1 6 '3D HN(CA)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52865 1 7 '3D HN(COCA)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52865 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 52865 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference' _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 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.21459 . . . . . 52865 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52865 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101334 . . . . . 52865 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 52865 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H, 13C,15N chemical shifts of M1 ICL3' _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' . . . 52865 1 2 '3D HNCACB' . . . 52865 1 3 '3D CBCA(CO)NH' . . . 52865 1 4 '3D HN(CA)N' . . . 52865 1 5 '3D HN(COCA)N' . . . 52865 1 6 '3D HN(CA)NH' . . . 52865 1 7 '3D HN(COCA)NH' . . . 52865 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52865 1 2 $software_2 . . 52865 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 1 1 GLN CA C 13 56.304 0.00 . . . . . . . 1 GLN CA . 52865 1 2 . 1 . 1 1 1 GLN CB C 13 29.475 0.00 . . . . . . . 1 GLN CB . 52865 1 3 . 1 . 1 2 2 GLY H H 1 8.681 0.00 . . . . . . . 2 GLY H . 52865 1 4 . 1 . 1 2 2 GLY CA C 13 45.361 0.03 . . . . . . . 2 GLY CA . 52865 1 5 . 1 . 1 2 2 GLY N N 15 111.649 0.02 . . . . . . . 2 GLY N . 52865 1 6 . 1 . 1 3 3 SER H H 1 8.236 0.00 . . . . . . . 3 SER H . 52865 1 7 . 1 . 1 3 3 SER CA C 13 58.331 0.01 . . . . . . . 3 SER CA . 52865 1 8 . 1 . 1 3 3 SER CB C 13 63.954 0.01 . . . . . . . 3 SER CB . 52865 1 9 . 1 . 1 3 3 SER N N 15 115.475 0.01 . . . . . . . 3 SER N . 52865 1 10 . 1 . 1 4 4 GLU H H 1 8.581 0.00 . . . . . . . 4 GLU H . 52865 1 11 . 1 . 1 4 4 GLU CA C 13 56.599 0.01 . . . . . . . 4 GLU CA . 52865 1 12 . 1 . 1 4 4 GLU CB C 13 30.151 0.00 . . . . . . . 4 GLU CB . 52865 1 13 . 1 . 1 4 4 GLU N N 15 122.764 0.03 . . . . . . . 4 GLU N . 52865 1 14 . 1 . 1 5 5 THR H H 1 8.310 0.00 . . . . . . . 5 THR H . 52865 1 15 . 1 . 1 5 5 THR CA C 13 59.798 0.00 . . . . . . . 5 THR CA . 52865 1 16 . 1 . 1 5 5 THR CB C 13 69.794 0.00 . . . . . . . 5 THR CB . 52865 1 17 . 1 . 1 5 5 THR N N 15 117.882 0.01 . . . . . . . 5 THR N . 52865 1 18 . 1 . 1 6 6 PRO CA C 13 63.565 0.00 . . . . . . . 6 PRO CA . 52865 1 19 . 1 . 1 6 6 PRO CB C 13 32.066 0.00 . . . . . . . 6 PRO CB . 52865 1 20 . 1 . 1 7 7 GLY H H 1 8.497 0.00 . . . . . . . 7 GLY H . 52865 1 21 . 1 . 1 7 7 GLY CA C 13 45.272 0.03 . . . . . . . 7 GLY CA . 52865 1 22 . 1 . 1 7 7 GLY N N 15 109.544 0.02 . . . . . . . 7 GLY N . 52865 1 23 . 1 . 1 8 8 LYS H H 1 8.220 0.00 . . . . . . . 8 LYS H . 52865 1 24 . 1 . 1 8 8 LYS CA C 13 56.476 0.02 . . . . . . . 8 LYS CA . 52865 1 25 . 1 . 1 8 8 LYS CB C 13 32.880 0.08 . . . . . . . 8 LYS CB . 52865 1 26 . 1 . 1 8 8 LYS N N 15 120.834 0.04 . . . . . . . 8 LYS N . 52865 1 27 . 1 . 1 9 9 GLY H H 1 8.533 0.00 . . . . . . . 9 GLY H . 52865 1 28 . 1 . 1 9 9 GLY CA C 13 45.281 0.00 . . . . . . . 9 GLY CA . 52865 1 29 . 1 . 1 9 9 GLY N N 15 110.222 0.03 . . . . . . . 9 GLY N . 52865 1 30 . 1 . 1 10 10 GLY H H 1 8.347 0.00 . . . . . . . 10 GLY H . 52865 1 31 . 1 . 1 10 10 GLY CA C 13 45.288 0.00 . . . . . . . 10 GLY CA . 52865 1 32 . 1 . 1 10 10 GLY N N 15 108.876 0.00 . . . . . . . 10 GLY N . 52865 1 33 . 1 . 1 11 11 GLY H H 1 8.367 0.00 . . . . . . . 11 GLY H . 52865 1 34 . 1 . 1 11 11 GLY CA C 13 45.236 0.02 . . . . . . . 11 GLY CA . 52865 1 35 . 1 . 1 11 11 GLY N N 15 108.964 0.00 . . . . . . . 11 GLY N . 52865 1 36 . 1 . 1 12 12 SER H H 1 8.340 0.00 . . . . . . . 12 SER H . 52865 1 37 . 1 . 1 12 12 SER CA C 13 58.364 0.00 . . . . . . . 12 SER CA . 52865 1 38 . 1 . 1 12 12 SER CB C 13 63.977 0.00 . . . . . . . 12 SER CB . 52865 1 39 . 1 . 1 12 12 SER N N 15 115.788 0.01 . . . . . . . 12 SER N . 52865 1 40 . 1 . 1 13 13 SER H H 1 8.467 0.00 . . . . . . . 13 SER H . 52865 1 41 . 1 . 1 13 13 SER CA C 13 58.514 0.00 . . . . . . . 13 SER CA . 52865 1 42 . 1 . 1 13 13 SER CB C 13 63.818 0.00 . . . . . . . 13 SER CB . 52865 1 43 . 1 . 1 13 13 SER N N 15 117.931 0.01 . . . . . . . 13 SER N . 52865 1 44 . 1 . 1 14 14 SER H H 1 8.477 0.00 . . . . . . . 14 SER H . 52865 1 45 . 1 . 1 14 14 SER N N 15 118.206 0.00 . . . . . . . 14 SER N . 52865 1 46 . 1 . 1 16 16 SER CA C 13 58.358 0.00 . . . . . . . 16 SER CA . 52865 1 47 . 1 . 1 16 16 SER CB C 13 63.765 0.00 . . . . . . . 16 SER CB . 52865 1 48 . 1 . 1 17 17 GLU H H 1 8.457 0.00 . . . . . . . 17 GLU H . 52865 1 49 . 1 . 1 17 17 GLU CA C 13 56.614 0.00 . . . . . . . 17 GLU CA . 52865 1 50 . 1 . 1 17 17 GLU CB C 13 30.277 0.00 . . . . . . . 17 GLU CB . 52865 1 51 . 1 . 1 17 17 GLU N N 15 122.669 0.00 . . . . . . . 17 GLU N . 52865 1 52 . 1 . 1 18 18 ARG H H 1 8.285 0.00 . . . . . . . 18 ARG H . 52865 1 53 . 1 . 1 18 18 ARG CA C 13 56.104 0.10 . . . . . . . 18 ARG CA . 52865 1 54 . 1 . 1 18 18 ARG CB C 13 30.667 0.10 . . . . . . . 18 ARG CB . 52865 1 55 . 1 . 1 18 18 ARG N N 15 121.498 0.00 . . . . . . . 18 ARG N . 52865 1 56 . 1 . 1 19 19 SER H H 1 8.304 0.00 . . . . . . . 19 SER H . 52865 1 57 . 1 . 1 19 19 SER CA C 13 58.480 0.11 . . . . . . . 19 SER CA . 52865 1 58 . 1 . 1 19 19 SER CB C 13 63.916 0.01 . . . . . . . 19 SER CB . 52865 1 59 . 1 . 1 19 19 SER N N 15 117.120 0.02 . . . . . . . 19 SER N . 52865 1 60 . 1 . 1 20 20 GLN H H 1 8.371 0.00 . . . . . . . 20 GLN H . 52865 1 61 . 1 . 1 20 20 GLN CA C 13 56.494 0.00 . . . . . . . 20 GLN CA . 52865 1 62 . 1 . 1 20 20 GLN CB C 13 28.964 0.00 . . . . . . . 20 GLN CB . 52865 1 63 . 1 . 1 20 20 GLN N N 15 122.886 0.01 . . . . . . . 20 GLN N . 52865 1 64 . 1 . 1 21 21 PRO CA C 13 63.589 0.00 . . . . . . . 21 PRO CA . 52865 1 65 . 1 . 1 21 21 PRO CB C 13 31.965 0.00 . . . . . . . 21 PRO CB . 52865 1 66 . 1 . 1 22 22 GLY H H 1 8.566 0.00 . . . . . . . 22 GLY H . 52865 1 67 . 1 . 1 22 22 GLY CA C 13 45.230 0.02 . . . . . . . 22 GLY CA . 52865 1 68 . 1 . 1 22 22 GLY N N 15 110.036 0.01 . . . . . . . 22 GLY N . 52865 1 69 . 1 . 1 23 23 ALA H H 1 8.155 0.00 . . . . . . . 23 ALA H . 52865 1 70 . 1 . 1 23 23 ALA CA C 13 52.532 0.02 . . . . . . . 23 ALA CA . 52865 1 71 . 1 . 1 23 23 ALA CB C 13 19.412 0.02 . . . . . . . 23 ALA CB . 52865 1 72 . 1 . 1 23 23 ALA N N 15 123.828 0.02 . . . . . . . 23 ALA N . 52865 1 73 . 1 . 1 24 24 GLU H H 1 8.583 0.00 . . . . . . . 24 GLU H . 52865 1 74 . 1 . 1 24 24 GLU CA C 13 56.955 0.01 . . . . . . . 24 GLU CA . 52865 1 75 . 1 . 1 24 24 GLU CB C 13 30.056 0.08 . . . . . . . 24 GLU CB . 52865 1 76 . 1 . 1 24 24 GLU N N 15 120.271 0.02 . . . . . . . 24 GLU N . 52865 1 77 . 1 . 1 25 25 GLY H H 1 8.394 0.00 . . . . . . . 25 GLY H . 52865 1 78 . 1 . 1 25 25 GLY CA C 13 45.124 0.01 . . . . . . . 25 GLY CA . 52865 1 79 . 1 . 1 25 25 GLY N N 15 109.904 0.03 . . . . . . . 25 GLY N . 52865 1 80 . 1 . 1 26 26 SER H H 1 8.209 0.00 . . . . . . . 26 SER H . 52865 1 81 . 1 . 1 26 26 SER CA C 13 56.399 0.00 . . . . . . . 26 SER CA . 52865 1 82 . 1 . 1 26 26 SER CB C 13 63.472 0.00 . . . . . . . 26 SER CB . 52865 1 83 . 1 . 1 26 26 SER N N 15 116.881 0.02 . . . . . . . 26 SER N . 52865 1 84 . 1 . 1 27 27 PRO CA C 13 63.416 0.00 . . . . . . . 27 PRO CA . 52865 1 85 . 1 . 1 27 27 PRO CB C 13 32.032 0.00 . . . . . . . 27 PRO CB . 52865 1 86 . 1 . 1 28 28 GLU H H 1 8.495 0.00 . . . . . . . 28 GLU H . 52865 1 87 . 1 . 1 28 28 GLU CA C 13 56.600 0.02 . . . . . . . 28 GLU CA . 52865 1 88 . 1 . 1 28 28 GLU CB C 13 30.257 0.02 . . . . . . . 28 GLU CB . 52865 1 89 . 1 . 1 28 28 GLU N N 15 120.786 0.02 . . . . . . . 28 GLU N . 52865 1 90 . 1 . 1 29 29 THR H H 1 8.211 0.00 . . . . . . . 29 THR H . 52865 1 91 . 1 . 1 29 29 THR CA C 13 59.841 0.00 . . . . . . . 29 THR CA . 52865 1 92 . 1 . 1 29 29 THR CB C 13 69.835 0.00 . . . . . . . 29 THR CB . 52865 1 93 . 1 . 1 29 29 THR N N 15 118.275 0.02 . . . . . . . 29 THR N . 52865 1 94 . 1 . 1 31 31 PRO CA C 13 63.325 0.00 . . . . . . . 31 PRO CA . 52865 1 95 . 1 . 1 31 31 PRO CB C 13 32.057 0.00 . . . . . . . 31 PRO CB . 52865 1 96 . 1 . 1 32 32 GLY H H 1 8.444 0.00 . . . . . . . 32 GLY H . 52865 1 97 . 1 . 1 32 32 GLY CA C 13 45.319 0.02 . . . . . . . 32 GLY CA . 52865 1 98 . 1 . 1 32 32 GLY N N 15 108.781 0.03 . . . . . . . 32 GLY N . 52865 1 99 . 1 . 1 33 33 ARG H H 1 8.157 0.00 . . . . . . . 33 ARG H . 52865 1 100 . 1 . 1 33 33 ARG CA C 13 56.270 0.00 . . . . . . . 33 ARG CA . 52865 1 101 . 1 . 1 33 33 ARG CB C 13 30.597 0.00 . . . . . . . 33 ARG CB . 52865 1 102 . 1 . 1 33 33 ARG N N 15 120.335 0.00 . . . . . . . 33 ARG N . 52865 1 103 . 1 . 1 40 40 ALA H H 1 8.279 0.00 . . . . . . . 40 ALA H . 52865 1 104 . 1 . 1 40 40 ALA CA C 13 50.637 0.00 . . . . . . . 40 ALA CA . 52865 1 105 . 1 . 1 40 40 ALA CB C 13 18.141 0.00 . . . . . . . 40 ALA CB . 52865 1 106 . 1 . 1 40 40 ALA N N 15 126.531 0.00 . . . . . . . 40 ALA N . 52865 1 107 . 1 . 1 41 41 PRO CA C 13 63.309 0.00 . . . . . . . 41 PRO CA . 52865 1 108 . 1 . 1 41 41 PRO CB C 13 32.004 0.00 . . . . . . . 41 PRO CB . 52865 1 109 . 1 . 1 42 42 ARG H H 1 8.363 0.00 . . . . . . . 42 ARG H . 52865 1 110 . 1 . 1 42 42 ARG CA C 13 56.398 0.12 . . . . . . . 42 ARG CA . 52865 1 111 . 1 . 1 42 42 ARG CB C 13 30.495 0.20 . . . . . . . 42 ARG CB . 52865 1 112 . 1 . 1 42 42 ARG N N 15 120.833 0.00 . . . . . . . 42 ARG N . 52865 1 113 . 1 . 1 43 43 LEU H H 1 8.232 0.00 . . . . . . . 43 LEU H . 52865 1 114 . 1 . 1 43 43 LEU CA C 13 55.198 0.00 . . . . . . . 43 LEU CA . 52865 1 115 . 1 . 1 43 43 LEU CB C 13 42.248 0.00 . . . . . . . 43 LEU CB . 52865 1 116 . 1 . 1 43 43 LEU N N 15 123.110 0.03 . . . . . . . 43 LEU N . 52865 1 117 . 1 . 1 44 44 LEU H H 1 8.179 0.00 . . . . . . . 44 LEU H . 52865 1 118 . 1 . 1 44 44 LEU CA C 13 55.297 0.02 . . . . . . . 44 LEU CA . 52865 1 119 . 1 . 1 44 44 LEU CB C 13 42.249 0.07 . . . . . . . 44 LEU CB . 52865 1 120 . 1 . 1 44 44 LEU N N 15 122.661 0.01 . . . . . . . 44 LEU N . 52865 1 121 . 1 . 1 45 45 GLN H H 1 8.227 0.00 . . . . . . . 45 GLN H . 52865 1 122 . 1 . 1 45 45 GLN CA C 13 56.483 0.00 . . . . . . . 45 GLN CA . 52865 1 123 . 1 . 1 45 45 GLN CB C 13 29.385 0.00 . . . . . . . 45 GLN CB . 52865 1 124 . 1 . 1 45 45 GLN N N 15 120.813 0.01 . . . . . . . 45 GLN N . 52865 1 125 . 1 . 1 46 46 ALA CA C 13 52.558 0.00 . . . . . . . 46 ALA CA . 52865 1 126 . 1 . 1 46 46 ALA CB C 13 19.215 0.00 . . . . . . . 46 ALA CB . 52865 1 127 . 1 . 1 47 47 TYR H H 1 8.028 0.00 . . . . . . . 47 TYR H . 52865 1 128 . 1 . 1 47 47 TYR CA C 13 57.715 0.01 . . . . . . . 47 TYR CA . 52865 1 129 . 1 . 1 47 47 TYR CB C 13 38.773 0.00 . . . . . . . 47 TYR CB . 52865 1 130 . 1 . 1 47 47 TYR N N 15 118.814 0.00 . . . . . . . 47 TYR N . 52865 1 131 . 1 . 1 48 48 SER H H 1 8.064 0.00 . . . . . . . 48 SER H . 52865 1 132 . 1 . 1 48 48 SER CA C 13 58.074 0.00 . . . . . . . 48 SER CA . 52865 1 133 . 1 . 1 48 48 SER CB C 13 63.887 0.00 . . . . . . . 48 SER CB . 52865 1 134 . 1 . 1 48 48 SER N N 15 117.227 0.01 . . . . . . . 48 SER N . 52865 1 135 . 1 . 1 49 49 TRP H H 1 7.989 0.00 . . . . . . . 49 TRP H . 52865 1 136 . 1 . 1 49 49 TRP CA C 13 57.490 0.00 . . . . . . . 49 TRP CA . 52865 1 137 . 1 . 1 49 49 TRP CB C 13 29.542 0.05 . . . . . . . 49 TRP CB . 52865 1 138 . 1 . 1 49 49 TRP N N 15 123.023 0.01 . . . . . . . 49 TRP N . 52865 1 139 . 1 . 1 50 50 LYS H H 1 7.884 0.00 . . . . . . . 50 LYS H . 52865 1 140 . 1 . 1 50 50 LYS CA C 13 56.197 0.03 . . . . . . . 50 LYS CA . 52865 1 141 . 1 . 1 50 50 LYS CB C 13 33.343 0.01 . . . . . . . 50 LYS CB . 52865 1 142 . 1 . 1 50 50 LYS N N 15 123.016 0.02 . . . . . . . 50 LYS N . 52865 1 143 . 1 . 1 51 51 GLU H H 1 8.314 0.00 . . . . . . . 51 GLU H . 52865 1 144 . 1 . 1 51 51 GLU CA C 13 57.017 0.04 . . . . . . . 51 GLU CA . 52865 1 145 . 1 . 1 51 51 GLU CB C 13 29.984 0.11 . . . . . . . 51 GLU CB . 52865 1 146 . 1 . 1 51 51 GLU N N 15 122.170 0.03 . . . . . . . 51 GLU N . 52865 1 147 . 1 . 1 52 52 GLU H H 1 8.391 0.00 . . . . . . . 52 GLU H . 52865 1 148 . 1 . 1 52 52 GLU CA C 13 56.832 0.00 . . . . . . . 52 GLU CA . 52865 1 149 . 1 . 1 52 52 GLU N N 15 120.928 0.01 . . . . . . . 52 GLU N . 52865 1 150 . 1 . 1 53 53 GLU H H 1 8.309 0.03 . . . . . . . 53 GLU H . 52865 1 151 . 1 . 1 53 53 GLU CA C 13 56.291 0.24 . . . . . . . 53 GLU CA . 52865 1 152 . 1 . 1 53 53 GLU CB C 13 30.610 0.11 . . . . . . . 53 GLU CB . 52865 1 153 . 1 . 1 53 53 GLU N N 15 121.450 0.09 . . . . . . . 53 GLU N . 52865 1 154 . 1 . 1 54 54 GLU H H 1 8.381 0.00 . . . . . . . 54 GLU H . 52865 1 155 . 1 . 1 54 54 GLU CA C 13 56.516 0.04 . . . . . . . 54 GLU CA . 52865 1 156 . 1 . 1 54 54 GLU CB C 13 30.489 0.00 . . . . . . . 54 GLU CB . 52865 1 157 . 1 . 1 54 54 GLU N N 15 121.860 0.02 . . . . . . . 54 GLU N . 52865 1 158 . 1 . 1 55 55 GLU H H 1 8.447 0.00 . . . . . . . 55 GLU H . 52865 1 159 . 1 . 1 55 55 GLU CA C 13 55.942 0.00 . . . . . . . 55 GLU CA . 52865 1 160 . 1 . 1 55 55 GLU CB C 13 30.162 0.00 . . . . . . . 55 GLU CB . 52865 1 161 . 1 . 1 55 55 GLU N N 15 122.108 0.04 . . . . . . . 55 GLU N . 52865 1 162 . 1 . 1 56 56 ASP H H 1 8.444 0.00 . . . . . . . 56 ASP H . 52865 1 163 . 1 . 1 56 56 ASP CA C 13 54.275 0.02 . . . . . . . 56 ASP CA . 52865 1 164 . 1 . 1 56 56 ASP CB C 13 41.510 0.02 . . . . . . . 56 ASP CB . 52865 1 165 . 1 . 1 56 56 ASP N N 15 121.939 0.04 . . . . . . . 56 ASP N . 52865 1 166 . 1 . 1 57 57 GLU H H 1 8.570 0.00 . . . . . . . 57 GLU H . 52865 1 167 . 1 . 1 57 57 GLU CA C 13 57.248 0.05 . . . . . . . 57 GLU CA . 52865 1 168 . 1 . 1 57 57 GLU CB C 13 30.078 0.02 . . . . . . . 57 GLU CB . 52865 1 169 . 1 . 1 57 57 GLU N N 15 122.636 0.01 . . . . . . . 57 GLU N . 52865 1 170 . 1 . 1 58 58 GLY H H 1 8.532 0.00 . . . . . . . 58 GLY H . 52865 1 171 . 1 . 1 58 58 GLY CA C 13 45.400 0.14 . . . . . . . 58 GLY CA . 52865 1 172 . 1 . 1 58 58 GLY N N 15 109.471 0.03 . . . . . . . 58 GLY N . 52865 1 173 . 1 . 1 59 59 SER H H 1 8.167 0.00 . . . . . . . 59 SER H . 52865 1 174 . 1 . 1 59 59 SER CA C 13 58.743 0.04 . . . . . . . 59 SER CA . 52865 1 175 . 1 . 1 59 59 SER CB C 13 64.043 0.07 . . . . . . . 59 SER CB . 52865 1 176 . 1 . 1 59 59 SER N N 15 115.496 0.00 . . . . . . . 59 SER N . 52865 1 177 . 1 . 1 60 60 MET H H 1 8.439 0.00 . . . . . . . 60 MET H . 52865 1 178 . 1 . 1 60 60 MET CA C 13 56.559 0.10 . . . . . . . 60 MET CA . 52865 1 179 . 1 . 1 60 60 MET CB C 13 32.754 0.00 . . . . . . . 60 MET CB . 52865 1 180 . 1 . 1 60 60 MET N N 15 121.943 0.04 . . . . . . . 60 MET N . 52865 1 181 . 1 . 1 61 61 GLU H H 1 8.422 0.00 . . . . . . . 61 GLU H . 52865 1 182 . 1 . 1 61 61 GLU CA C 13 56.986 0.01 . . . . . . . 61 GLU CA . 52865 1 183 . 1 . 1 61 61 GLU CB C 13 30.258 0.06 . . . . . . . 61 GLU CB . 52865 1 184 . 1 . 1 61 61 GLU N N 15 121.702 0.03 . . . . . . . 61 GLU N . 52865 1 185 . 1 . 1 62 62 SER H H 1 8.314 0.00 . . . . . . . 62 SER H . 52865 1 186 . 1 . 1 62 62 SER CA C 13 58.433 0.01 . . . . . . . 62 SER CA . 52865 1 187 . 1 . 1 62 62 SER CB C 13 63.742 0.05 . . . . . . . 62 SER CB . 52865 1 188 . 1 . 1 62 62 SER N N 15 116.530 0.01 . . . . . . . 62 SER N . 52865 1 189 . 1 . 1 63 63 LEU H H 1 8.301 0.00 . . . . . . . 63 LEU H . 52865 1 190 . 1 . 1 63 63 LEU CA C 13 55.426 0.01 . . . . . . . 63 LEU CA . 52865 1 191 . 1 . 1 63 63 LEU CB C 13 42.373 0.00 . . . . . . . 63 LEU CB . 52865 1 192 . 1 . 1 63 63 LEU N N 15 124.187 0.02 . . . . . . . 63 LEU N . 52865 1 193 . 1 . 1 64 64 THR H H 1 8.147 0.00 . . . . . . . 64 THR H . 52865 1 194 . 1 . 1 64 64 THR CA C 13 61.832 0.02 . . . . . . . 64 THR CA . 52865 1 195 . 1 . 1 64 64 THR CB C 13 69.931 0.03 . . . . . . . 64 THR CB . 52865 1 196 . 1 . 1 64 64 THR N N 15 114.157 0.02 . . . . . . . 64 THR N . 52865 1 197 . 1 . 1 65 65 SER H H 1 8.330 0.00 . . . . . . . 65 SER H . 52865 1 198 . 1 . 1 65 65 SER CA C 13 58.462 0.09 . . . . . . . 65 SER CA . 52865 1 199 . 1 . 1 65 65 SER CB C 13 63.928 0.02 . . . . . . . 65 SER CB . 52865 1 200 . 1 . 1 65 65 SER N N 15 118.047 0.04 . . . . . . . 65 SER N . 52865 1 201 . 1 . 1 66 66 SER H H 1 8.385 0.00 . . . . . . . 66 SER H . 52865 1 202 . 1 . 1 66 66 SER N N 15 117.775 0.01 . . . . . . . 66 SER N . 52865 1 203 . 1 . 1 67 67 GLU CA C 13 56.273 0.00 . . . . . . . 67 GLU CA . 52865 1 204 . 1 . 1 67 67 GLU CB C 13 30.988 0.00 . . . . . . . 67 GLU CB . 52865 1 205 . 1 . 1 68 68 GLY H H 1 8.468 0.00 . . . . . . . 68 GLY H . 52865 1 206 . 1 . 1 68 68 GLY CA C 13 45.143 0.05 . . . . . . . 68 GLY CA . 52865 1 207 . 1 . 1 68 68 GLY N N 15 110.265 0.03 . . . . . . . 68 GLY N . 52865 1 208 . 1 . 1 69 69 GLU H H 1 8.181 0.00 . . . . . . . 69 GLU H . 52865 1 209 . 1 . 1 69 69 GLU CA C 13 56.133 0.03 . . . . . . . 69 GLU CA . 52865 1 210 . 1 . 1 69 69 GLU CB C 13 30.608 0.02 . . . . . . . 69 GLU CB . 52865 1 211 . 1 . 1 69 69 GLU N N 15 120.215 0.03 . . . . . . . 69 GLU N . 52865 1 212 . 1 . 1 70 70 GLU H H 1 8.539 0.00 . . . . . . . 70 GLU H . 52865 1 213 . 1 . 1 70 70 GLU N N 15 123.470 0.02 . . . . . . . 70 GLU N . 52865 1 214 . 1 . 1 71 71 PRO CA C 13 63.601 0.00 . . . . . . . 71 PRO CA . 52865 1 215 . 1 . 1 71 71 PRO CB C 13 31.998 0.00 . . . . . . . 71 PRO CB . 52865 1 216 . 1 . 1 72 72 GLY H H 1 8.623 0.00 . . . . . . . 72 GLY H . 52865 1 217 . 1 . 1 72 72 GLY CA C 13 45.305 0.02 . . . . . . . 72 GLY CA . 52865 1 218 . 1 . 1 72 72 GLY N N 15 109.967 0.00 . . . . . . . 72 GLY N . 52865 1 219 . 1 . 1 73 73 SER H H 1 8.169 0.00 . . . . . . . 73 SER H . 52865 1 220 . 1 . 1 73 73 SER CA C 13 58.700 0.09 . . . . . . . 73 SER CA . 52865 1 221 . 1 . 1 73 73 SER CB C 13 64.011 0.02 . . . . . . . 73 SER CB . 52865 1 222 . 1 . 1 73 73 SER N N 15 115.516 0.02 . . . . . . . 73 SER N . 52865 1 223 . 1 . 1 74 74 GLU H H 1 8.629 0.00 . . . . . . . 74 GLU H . 52865 1 224 . 1 . 1 74 74 GLU CA C 13 56.650 0.00 . . . . . . . 74 GLU CA . 52865 1 225 . 1 . 1 74 74 GLU CB C 13 30.072 0.00 . . . . . . . 74 GLU CB . 52865 1 226 . 1 . 1 74 74 GLU N N 15 122.799 0.01 . . . . . . . 74 GLU N . 52865 1 227 . 1 . 1 75 75 VAL H H 1 8.142 0.00 . . . . . . . 75 VAL H . 52865 1 228 . 1 . 1 75 75 VAL CA C 13 62.512 0.00 . . . . . . . 75 VAL CA . 52865 1 229 . 1 . 1 75 75 VAL CB C 13 32.562 0.00 . . . . . . . 75 VAL CB . 52865 1 230 . 1 . 1 75 75 VAL N N 15 121.766 0.01 . . . . . . . 75 VAL N . 52865 1 231 . 1 . 1 76 76 VAL H H 1 8.216 0.00 . . . . . . . 76 VAL H . 52865 1 232 . 1 . 1 76 76 VAL CA C 13 62.365 0.03 . . . . . . . 76 VAL CA . 52865 1 233 . 1 . 1 76 76 VAL CB C 13 32.720 0.04 . . . . . . . 76 VAL CB . 52865 1 234 . 1 . 1 76 76 VAL N N 15 125.253 0.01 . . . . . . . 76 VAL N . 52865 1 235 . 1 . 1 77 77 ILE H H 1 8.290 0.00 . . . . . . . 77 ILE H . 52865 1 236 . 1 . 1 77 77 ILE CA C 13 60.785 0.00 . . . . . . . 77 ILE CA . 52865 1 237 . 1 . 1 77 77 ILE CB C 13 38.455 0.00 . . . . . . . 77 ILE CB . 52865 1 238 . 1 . 1 77 77 ILE N N 15 126.062 0.03 . . . . . . . 77 ILE N . 52865 1 239 . 1 . 1 78 78 LYS H H 1 8.386 0.00 . . . . . . . 78 LYS H . 52865 1 240 . 1 . 1 78 78 LYS CA C 13 55.895 0.00 . . . . . . . 78 LYS CA . 52865 1 241 . 1 . 1 78 78 LYS CB C 13 32.947 0.00 . . . . . . . 78 LYS CB . 52865 1 242 . 1 . 1 78 78 LYS N N 15 126.433 0.02 . . . . . . . 78 LYS N . 52865 1 243 . 1 . 1 79 79 MET H H 1 8.403 0.00 . . . . . . . 79 MET H . 52865 1 244 . 1 . 1 79 79 MET CA C 13 56.136 0.00 . . . . . . . 79 MET CA . 52865 1 245 . 1 . 1 79 79 MET CB C 13 32.457 0.00 . . . . . . . 79 MET CB . 52865 1 246 . 1 . 1 79 79 MET N N 15 123.637 0.02 . . . . . . . 79 MET N . 52865 1 247 . 1 . 1 80 80 PRO CA C 13 63.184 0.00 . . . . . . . 80 PRO CA . 52865 1 248 . 1 . 1 80 80 PRO CB C 13 32.089 0.00 . . . . . . . 80 PRO CB . 52865 1 249 . 1 . 1 81 81 MET H H 1 8.430 0.00 . . . . . . . 81 MET H . 52865 1 250 . 1 . 1 81 81 MET CA C 13 55.438 0.02 . . . . . . . 81 MET CA . 52865 1 251 . 1 . 1 81 81 MET CB C 13 33.004 0.00 . . . . . . . 81 MET CB . 52865 1 252 . 1 . 1 81 81 MET N N 15 120.815 0.02 . . . . . . . 81 MET N . 52865 1 253 . 1 . 1 82 82 VAL H H 1 8.111 0.00 . . . . . . . 82 VAL H . 52865 1 254 . 1 . 1 82 82 VAL CA C 13 61.998 0.00 . . . . . . . 82 VAL CA . 52865 1 255 . 1 . 1 82 82 VAL CB C 13 32.998 0.00 . . . . . . . 82 VAL CB . 52865 1 256 . 1 . 1 82 82 VAL N N 15 121.578 0.00 . . . . . . . 82 VAL N . 52865 1 257 . 1 . 1 83 83 ASP H H 1 8.438 0.00 . . . . . . . 83 ASP H . 52865 1 258 . 1 . 1 83 83 ASP CA C 13 51.956 0.00 . . . . . . . 83 ASP CA . 52865 1 259 . 1 . 1 83 83 ASP CB C 13 41.322 0.00 . . . . . . . 83 ASP CB . 52865 1 260 . 1 . 1 83 83 ASP N N 15 125.592 0.01 . . . . . . . 83 ASP N . 52865 1 261 . 1 . 1 84 84 PRO CA C 13 63.949 0.00 . . . . . . . 84 PRO CA . 52865 1 262 . 1 . 1 84 84 PRO CB C 13 32.215 0.00 . . . . . . . 84 PRO CB . 52865 1 263 . 1 . 1 85 85 GLU H H 1 8.420 0.00 . . . . . . . 85 GLU H . 52865 1 264 . 1 . 1 85 85 GLU CA C 13 56.635 0.02 . . . . . . . 85 GLU CA . 52865 1 265 . 1 . 1 85 85 GLU CB C 13 29.708 0.02 . . . . . . . 85 GLU CB . 52865 1 266 . 1 . 1 85 85 GLU N N 15 118.584 0.03 . . . . . . . 85 GLU N . 52865 1 267 . 1 . 1 86 86 ALA H H 1 7.882 0.00 . . . . . . . 86 ALA H . 52865 1 268 . 1 . 1 86 86 ALA CA C 13 52.677 0.03 . . . . . . . 86 ALA CA . 52865 1 269 . 1 . 1 86 86 ALA CB C 13 19.189 0.02 . . . . . . . 86 ALA CB . 52865 1 270 . 1 . 1 86 86 ALA N N 15 123.582 0.02 . . . . . . . 86 ALA N . 52865 1 271 . 1 . 1 87 87 GLN H H 1 8.137 0.00 . . . . . . . 87 GLN H . 52865 1 272 . 1 . 1 87 87 GLN CA C 13 55.419 0.02 . . . . . . . 87 GLN CA . 52865 1 273 . 1 . 1 87 87 GLN CB C 13 29.525 0.03 . . . . . . . 87 GLN CB . 52865 1 274 . 1 . 1 87 87 GLN N N 15 118.747 0.02 . . . . . . . 87 GLN N . 52865 1 275 . 1 . 1 88 88 ALA H H 1 8.247 0.00 . . . . . . . 88 ALA H . 52865 1 276 . 1 . 1 88 88 ALA CA C 13 50.649 0.00 . . . . . . . 88 ALA CA . 52865 1 277 . 1 . 1 88 88 ALA CB C 13 18.191 0.00 . . . . . . . 88 ALA CB . 52865 1 278 . 1 . 1 88 88 ALA N N 15 126.429 0.02 . . . . . . . 88 ALA N . 52865 1 279 . 1 . 1 90 90 THR H H 1 8.170 0.00 . . . . . . . 90 THR H . 52865 1 280 . 1 . 1 90 90 THR CA C 13 61.831 0.03 . . . . . . . 90 THR CA . 52865 1 281 . 1 . 1 90 90 THR CB C 13 70.058 0.02 . . . . . . . 90 THR CB . 52865 1 282 . 1 . 1 90 90 THR N N 15 114.071 0.00 . . . . . . . 90 THR N . 52865 1 283 . 1 . 1 91 91 LYS H H 1 8.416 0.00 . . . . . . . 91 LYS H . 52865 1 284 . 1 . 1 91 91 LYS CA C 13 55.971 0.00 . . . . . . . 91 LYS CA . 52865 1 285 . 1 . 1 91 91 LYS CB C 13 32.693 0.00 . . . . . . . 91 LYS CB . 52865 1 286 . 1 . 1 91 91 LYS N N 15 124.188 0.01 . . . . . . . 91 LYS N . 52865 1 287 . 1 . 1 92 92 GLN H H 1 8.353 0.00 . . . . . . . 92 GLN H . 52865 1 288 . 1 . 1 92 92 GLN CA C 13 56.806 0.00 . . . . . . . 92 GLN CA . 52865 1 289 . 1 . 1 92 92 GLN CB C 13 30.126 0.00 . . . . . . . 92 GLN CB . 52865 1 290 . 1 . 1 92 92 GLN N N 15 122.673 0.01 . . . . . . . 92 GLN N . 52865 1 291 . 1 . 1 94 94 PRO CA C 13 63.140 0.00 . . . . . . . 94 PRO CA . 52865 1 292 . 1 . 1 94 94 PRO CB C 13 32.076 0.00 . . . . . . . 94 PRO CB . 52865 1 293 . 1 . 1 95 95 ARG H H 1 8.531 0.00 . . . . . . . 95 ARG H . 52865 1 294 . 1 . 1 95 95 ARG CA C 13 56.182 0.09 . . . . . . . 95 ARG CA . 52865 1 295 . 1 . 1 95 95 ARG CB C 13 30.882 0.07 . . . . . . . 95 ARG CB . 52865 1 296 . 1 . 1 95 95 ARG N N 15 121.922 0.01 . . . . . . . 95 ARG N . 52865 1 297 . 1 . 1 96 96 SER H H 1 8.334 0.00 . . . . . . . 96 SER H . 52865 1 298 . 1 . 1 96 96 SER CA C 13 58.490 0.00 . . . . . . . 96 SER CA . 52865 1 299 . 1 . 1 96 96 SER CB C 13 63.881 0.00 . . . . . . . 96 SER CB . 52865 1 300 . 1 . 1 96 96 SER N N 15 116.915 0.00 . . . . . . . 96 SER N . 52865 1 301 . 1 . 1 97 97 SER H H 1 8.365 0.00 . . . . . . . 97 SER H . 52865 1 302 . 1 . 1 97 97 SER CA C 13 56.442 0.00 . . . . . . . 97 SER CA . 52865 1 303 . 1 . 1 97 97 SER CB C 13 63.702 0.00 . . . . . . . 97 SER CB . 52865 1 304 . 1 . 1 97 97 SER N N 15 118.653 0.00 . . . . . . . 97 SER N . 52865 1 305 . 1 . 1 98 98 PRO CA C 13 63.917 0.00 . . . . . . . 98 PRO CA . 52865 1 306 . 1 . 1 98 98 PRO CB C 13 32.040 0.00 . . . . . . . 98 PRO CB . 52865 1 307 . 1 . 1 99 99 ASN H H 1 8.471 0.01 . . . . . . . 99 ASN H . 52865 1 308 . 1 . 1 99 99 ASN CA C 13 53.411 0.00 . . . . . . . 99 ASN CA . 52865 1 309 . 1 . 1 99 99 ASN CB C 13 38.674 0.00 . . . . . . . 99 ASN CB . 52865 1 310 . 1 . 1 99 99 ASN N N 15 118.215 0.06 . . . . . . . 99 ASN N . 52865 1 311 . 1 . 1 100 100 THR H H 1 8.028 0.00 . . . . . . . 100 THR H . 52865 1 312 . 1 . 1 100 100 THR CA C 13 62.026 0.00 . . . . . . . 100 THR CA . 52865 1 313 . 1 . 1 100 100 THR CB C 13 69.819 0.01 . . . . . . . 100 THR CB . 52865 1 314 . 1 . 1 100 100 THR N N 15 114.512 0.01 . . . . . . . 100 THR N . 52865 1 315 . 1 . 1 101 101 VAL H H 1 8.092 0.00 . . . . . . . 101 VAL H . 52865 1 316 . 1 . 1 101 101 VAL CA C 13 62.291 0.09 . . . . . . . 101 VAL CA . 52865 1 317 . 1 . 1 101 101 VAL CB C 13 32.691 0.01 . . . . . . . 101 VAL CB . 52865 1 318 . 1 . 1 101 101 VAL N N 15 122.945 0.02 . . . . . . . 101 VAL N . 52865 1 319 . 1 . 1 102 102 LYS H H 1 8.400 0.01 . . . . . . . 102 LYS H . 52865 1 320 . 1 . 1 102 102 LYS CA C 13 62.219 0.20 . . . . . . . 102 LYS CA . 52865 1 321 . 1 . 1 102 102 LYS CB C 13 32.874 0.15 . . . . . . . 102 LYS CB . 52865 1 322 . 1 . 1 102 102 LYS N N 15 125.923 0.02 . . . . . . . 102 LYS N . 52865 1 323 . 1 . 1 103 103 ARG H H 1 8.406 0.01 . . . . . . . 103 ARG H . 52865 1 324 . 1 . 1 103 103 ARG CB C 13 30.177 0.00 . . . . . . . 103 ARG CB . 52865 1 325 . 1 . 1 103 103 ARG N N 15 124.102 0.02 . . . . . . . 103 ARG N . 52865 1 326 . 1 . 1 104 104 PRO CA C 13 63.124 0.00 . . . . . . . 104 PRO CA . 52865 1 327 . 1 . 1 104 104 PRO CB C 13 32.158 0.00 . . . . . . . 104 PRO CB . 52865 1 328 . 1 . 1 105 105 THR H H 1 8.315 0.00 . . . . . . . 105 THR H . 52865 1 329 . 1 . 1 105 105 THR CA C 13 61.808 0.00 . . . . . . . 105 THR CA . 52865 1 330 . 1 . 1 105 105 THR CB C 13 70.083 0.00 . . . . . . . 105 THR CB . 52865 1 331 . 1 . 1 105 105 THR N N 15 115.308 0.01 . . . . . . . 105 THR N . 52865 1 332 . 1 . 1 106 106 LYS H H 1 8.404 0.01 . . . . . . . 106 LYS H . 52865 1 333 . 1 . 1 106 106 LYS CA C 13 56.621 0.00 . . . . . . . 106 LYS CA . 52865 1 334 . 1 . 1 106 106 LYS CB C 13 32.939 0.00 . . . . . . . 106 LYS CB . 52865 1 335 . 1 . 1 106 106 LYS N N 15 124.193 0.00 . . . . . . . 106 LYS N . 52865 1 336 . 1 . 1 107 107 LYS CA C 13 56.447 0.00 . . . . . . . 107 LYS CA . 52865 1 337 . 1 . 1 107 107 LYS CB C 13 33.126 0.00 . . . . . . . 107 LYS CB . 52865 1 338 . 1 . 1 108 108 GLY H H 1 8.484 0.00 . . . . . . . 108 GLY H . 52865 1 339 . 1 . 1 108 108 GLY CA C 13 45.186 0.05 . . . . . . . 108 GLY CA . 52865 1 340 . 1 . 1 108 108 GLY N N 15 110.529 0.02 . . . . . . . 108 GLY N . 52865 1 341 . 1 . 1 109 109 ARG H H 1 8.285 0.00 . . . . . . . 109 ARG H . 52865 1 342 . 1 . 1 109 109 ARG CA C 13 56.267 0.09 . . . . . . . 109 ARG CA . 52865 1 343 . 1 . 1 109 109 ARG CB C 13 30.864 0.09 . . . . . . . 109 ARG CB . 52865 1 344 . 1 . 1 109 109 ARG N N 15 120.695 0.04 . . . . . . . 109 ARG N . 52865 1 345 . 1 . 1 110 110 ASP H H 1 8.456 0.00 . . . . . . . 110 ASP H . 52865 1 346 . 1 . 1 110 110 ASP CA C 13 54.489 0.01 . . . . . . . 110 ASP CA . 52865 1 347 . 1 . 1 110 110 ASP CB C 13 41.181 0.00 . . . . . . . 110 ASP CB . 52865 1 348 . 1 . 1 110 110 ASP N N 15 121.427 0.00 . . . . . . . 110 ASP N . 52865 1 349 . 1 . 1 111 111 ARG H H 1 8.320 0.00 . . . . . . . 111 ARG H . 52865 1 350 . 1 . 1 111 111 ARG CA C 13 56.301 0.05 . . . . . . . 111 ARG CA . 52865 1 351 . 1 . 1 111 111 ARG CB C 13 30.518 0.08 . . . . . . . 111 ARG CB . 52865 1 352 . 1 . 1 111 111 ARG N N 15 121.573 0.02 . . . . . . . 111 ARG N . 52865 1 353 . 1 . 1 112 112 ALA H H 1 8.322 0.00 . . . . . . . 112 ALA H . 52865 1 354 . 1 . 1 112 112 ALA CA C 13 52.776 0.02 . . . . . . . 112 ALA CA . 52865 1 355 . 1 . 1 112 112 ALA CB C 13 19.201 0.02 . . . . . . . 112 ALA CB . 52865 1 356 . 1 . 1 112 112 ALA N N 15 124.510 0.01 . . . . . . . 112 ALA N . 52865 1 357 . 1 . 1 113 113 GLY H H 1 8.343 0.00 . . . . . . . 113 GLY H . 52865 1 358 . 1 . 1 113 113 GLY CA C 13 45.334 0.05 . . . . . . . 113 GLY CA . 52865 1 359 . 1 . 1 113 113 GLY N N 15 108.221 0.03 . . . . . . . 113 GLY N . 52865 1 360 . 1 . 1 114 114 LYS H H 1 8.242 0.00 . . . . . . . 114 LYS H . 52865 1 361 . 1 . 1 114 114 LYS CA C 13 56.548 0.03 . . . . . . . 114 LYS CA . 52865 1 362 . 1 . 1 114 114 LYS CB C 13 32.851 0.02 . . . . . . . 114 LYS CB . 52865 1 363 . 1 . 1 114 114 LYS N N 15 120.817 0.01 . . . . . . . 114 LYS N . 52865 1 364 . 1 . 1 115 115 GLY H H 1 8.536 0.00 . . . . . . . 115 GLY H . 52865 1 365 . 1 . 1 115 115 GLY CA C 13 45.215 0.04 . . . . . . . 115 GLY CA . 52865 1 366 . 1 . 1 115 115 GLY N N 15 110.041 0.00 . . . . . . . 115 GLY N . 52865 1 367 . 1 . 1 116 116 GLN H H 1 8.184 0.00 . . . . . . . 116 GLN H . 52865 1 368 . 1 . 1 116 116 GLN CA C 13 55.535 0.01 . . . . . . . 116 GLN CA . 52865 1 369 . 1 . 1 116 116 GLN CB C 13 29.725 0.04 . . . . . . . 116 GLN CB . 52865 1 370 . 1 . 1 116 116 GLN N N 15 119.700 0.01 . . . . . . . 116 GLN N . 52865 1 371 . 1 . 1 117 117 LYS H H 1 8.434 0.00 . . . . . . . 117 LYS H . 52865 1 372 . 1 . 1 117 117 LYS CA C 13 55.479 0.00 . . . . . . . 117 LYS CA . 52865 1 373 . 1 . 1 117 117 LYS CB C 13 32.390 0.00 . . . . . . . 117 LYS CB . 52865 1 374 . 1 . 1 117 117 LYS N N 15 124.281 0.02 . . . . . . . 117 LYS N . 52865 1 375 . 1 . 1 120 120 GLY H H 1 8.543 0.00 . . . . . . . 120 GLY H . 52865 1 376 . 1 . 1 120 120 GLY CA C 13 45.206 0.00 . . . . . . . 120 GLY CA . 52865 1 377 . 1 . 1 120 120 GLY N N 15 110.246 0.00 . . . . . . . 120 GLY N . 52865 1 378 . 1 . 1 121 121 LYS H H 1 8.331 0.00 . . . . . . . 121 LYS H . 52865 1 379 . 1 . 1 121 121 LYS CA C 13 56.576 0.06 . . . . . . . 121 LYS CA . 52865 1 380 . 1 . 1 121 121 LYS CB C 13 32.876 0.00 . . . . . . . 121 LYS CB . 52865 1 381 . 1 . 1 121 121 LYS N N 15 121.074 0.01 . . . . . . . 121 LYS N . 52865 1 382 . 1 . 1 122 122 GLU H H 1 8.606 0.00 . . . . . . . 122 GLU H . 52865 1 383 . 1 . 1 122 122 GLU CA C 13 56.956 0.08 . . . . . . . 122 GLU CA . 52865 1 384 . 1 . 1 122 122 GLU CB C 13 29.962 0.05 . . . . . . . 122 GLU CB . 52865 1 385 . 1 . 1 122 122 GLU N N 15 121.861 0.00 . . . . . . . 122 GLU N . 52865 1 386 . 1 . 1 123 123 GLN H H 1 8.359 0.00 . . . . . . . 123 GLN H . 52865 1 387 . 1 . 1 123 123 GLN CA C 13 56.130 0.14 . . . . . . . 123 GLN CA . 52865 1 388 . 1 . 1 123 123 GLN CB C 13 29.424 0.00 . . . . . . . 123 GLN CB . 52865 1 389 . 1 . 1 123 123 GLN N N 15 121.030 0.00 . . . . . . . 123 GLN N . 52865 1 390 . 1 . 1 124 124 LEU H H 1 8.186 0.00 . . . . . . . 124 LEU H . 52865 1 391 . 1 . 1 124 124 LEU CA C 13 55.311 0.03 . . . . . . . 124 LEU CA . 52865 1 392 . 1 . 1 124 124 LEU CB C 13 42.080 0.10 . . . . . . . 124 LEU CB . 52865 1 393 . 1 . 1 124 124 LEU N N 15 123.190 0.03 . . . . . . . 124 LEU N . 52865 1 394 . 1 . 1 125 125 ALA H H 1 8.196 0.00 . . . . . . . 125 ALA H . 52865 1 395 . 1 . 1 125 125 ALA CA C 13 52.453 0.02 . . . . . . . 125 ALA CA . 52865 1 396 . 1 . 1 125 125 ALA CB C 13 19.163 0.01 . . . . . . . 125 ALA CB . 52865 1 397 . 1 . 1 125 125 ALA N N 15 124.504 0.01 . . . . . . . 125 ALA N . 52865 1 398 . 1 . 1 126 126 LYS H H 1 8.180 0.00 . . . . . . . 126 LYS H . 52865 1 399 . 1 . 1 126 126 LYS CA C 13 56.227 0.00 . . . . . . . 126 LYS CA . 52865 1 400 . 1 . 1 126 126 LYS CB C 13 33.029 0.00 . . . . . . . 126 LYS CB . 52865 1 401 . 1 . 1 126 126 LYS N N 15 120.711 0.02 . . . . . . . 126 LYS N . 52865 1 402 . 1 . 1 127 127 ARG H H 1 8.329 0.00 . . . . . . . 127 ARG H . 52865 1 403 . 1 . 1 127 127 ARG CA C 13 56.197 0.00 . . . . . . . 127 ARG CA . 52865 1 404 . 1 . 1 127 127 ARG CB C 13 30.855 0.00 . . . . . . . 127 ARG CB . 52865 1 405 . 1 . 1 127 127 ARG N N 15 123.228 0.02 . . . . . . . 127 ARG N . 52865 1 406 . 1 . 1 128 128 LYS H H 1 7.994 0.00 . . . . . . . 128 LYS H . 52865 1 407 . 1 . 1 128 128 LYS CA C 13 57.836 0.00 . . . . . . . 128 LYS CA . 52865 1 408 . 1 . 1 128 128 LYS CB C 13 33.661 0.00 . . . . . . . 128 LYS CB . 52865 1 409 . 1 . 1 128 128 LYS N N 15 127.979 0.01 . . . . . . . 128 LYS N . 52865 1 stop_ save_