data_52649 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52649 _Entry.Title ; mouse cGAS N-terminal domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-10-22 _Entry.Accession_date 2024-10-22 _Entry.Last_release_date 2024-10-22 _Entry.Original_release_date 2024-10-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 Hanna Aucharova . . . 0000-0002-3636-2068 52649 2 Rasmus Linser . . . 0000-0001-8983-2935 52649 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52649 spectral_peak_list 5 52649 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 385 52649 '15N chemical shifts' 113 52649 '1H chemical shifts' 113 52649 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 . . 2024-10-29 . original BMRB . 52649 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52649 _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 ; 1H, 15N, 13C Assigned Chemical Shifts for mouse cGAS N-terminal domain ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _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 Hanna Kavaleuskaya . . . . 52649 1 2 Rasmus Linser . . . . 52649 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID IDP 52649 1 cGAS 52649 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52649 _Assembly.ID 1 _Assembly.Name 'mouse cGAS NTD (1-147)' _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 15938.84 _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 . . yes native no no . . . 52649 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52649 _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 ; GPEDPRRRTTAPRAKKPSAK RAPTQPSRTRAHAESCGPQR GARSRRAERDGDTTEKPRAP GPRVHPARATELTKDAQPSA MDAAGATARPAVRVPQQQAI LDPELPAVREPQPPADPEAR KVVRGPSHRRGARSTGQPRA RRGSRKE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 147 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation M1P _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15938.84 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Cyclic GMP-AMP synthase (cGAS) is a DNA-sensing enzyme that is a member of the nucleotidyltransferase (NTase) family and functions as a DNA sensor. The protein is comprised of a catalytic NTase core domain and an unstructured hypervariable N-terminal domain (NTD) that was reported to increase protein activity by providing an additional DNA-binding surface. Truncation of cGAS NTD leads to cGAS mislocalization in cytoplasm and nucleus and hyper-response to genotoxic stress but a weaker response to viral infection. NTD was also reported to tether cGAS to the plasma membrane. ; 52649 1 stop_ 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 0 GLY . 52649 1 2 1 PRO . 52649 1 3 2 GLU . 52649 1 4 3 ASP . 52649 1 5 4 PRO . 52649 1 6 5 ARG . 52649 1 7 6 ARG . 52649 1 8 7 ARG . 52649 1 9 8 THR . 52649 1 10 9 THR . 52649 1 11 10 ALA . 52649 1 12 11 PRO . 52649 1 13 12 ARG . 52649 1 14 13 ALA . 52649 1 15 14 LYS . 52649 1 16 15 LYS . 52649 1 17 16 PRO . 52649 1 18 17 SER . 52649 1 19 18 ALA . 52649 1 20 19 LYS . 52649 1 21 20 ARG . 52649 1 22 21 ALA . 52649 1 23 22 PRO . 52649 1 24 23 THR . 52649 1 25 24 GLN . 52649 1 26 25 PRO . 52649 1 27 26 SER . 52649 1 28 27 ARG . 52649 1 29 28 THR . 52649 1 30 29 ARG . 52649 1 31 30 ALA . 52649 1 32 31 HIS . 52649 1 33 32 ALA . 52649 1 34 33 GLU . 52649 1 35 34 SER . 52649 1 36 35 CYS . 52649 1 37 36 GLY . 52649 1 38 37 PRO . 52649 1 39 38 GLN . 52649 1 40 39 ARG . 52649 1 41 40 GLY . 52649 1 42 41 ALA . 52649 1 43 42 ARG . 52649 1 44 43 SER . 52649 1 45 44 ARG . 52649 1 46 45 ARG . 52649 1 47 46 ALA . 52649 1 48 47 GLU . 52649 1 49 48 ARG . 52649 1 50 49 ASP . 52649 1 51 50 GLY . 52649 1 52 51 ASP . 52649 1 53 52 THR . 52649 1 54 53 THR . 52649 1 55 54 GLU . 52649 1 56 55 LYS . 52649 1 57 56 PRO . 52649 1 58 57 ARG . 52649 1 59 58 ALA . 52649 1 60 59 PRO . 52649 1 61 60 GLY . 52649 1 62 61 PRO . 52649 1 63 62 ARG . 52649 1 64 63 VAL . 52649 1 65 64 HIS . 52649 1 66 65 PRO . 52649 1 67 66 ALA . 52649 1 68 67 ARG . 52649 1 69 68 ALA . 52649 1 70 69 THR . 52649 1 71 70 GLU . 52649 1 72 71 LEU . 52649 1 73 72 THR . 52649 1 74 73 LYS . 52649 1 75 74 ASP . 52649 1 76 75 ALA . 52649 1 77 76 GLN . 52649 1 78 77 PRO . 52649 1 79 78 SER . 52649 1 80 79 ALA . 52649 1 81 80 MET . 52649 1 82 81 ASP . 52649 1 83 82 ALA . 52649 1 84 83 ALA . 52649 1 85 84 GLY . 52649 1 86 85 ALA . 52649 1 87 86 THR . 52649 1 88 87 ALA . 52649 1 89 88 ARG . 52649 1 90 89 PRO . 52649 1 91 90 ALA . 52649 1 92 91 VAL . 52649 1 93 92 ARG . 52649 1 94 93 VAL . 52649 1 95 94 PRO . 52649 1 96 95 GLN . 52649 1 97 96 GLN . 52649 1 98 97 GLN . 52649 1 99 98 ALA . 52649 1 100 99 ILE . 52649 1 101 100 LEU . 52649 1 102 101 ASP . 52649 1 103 102 PRO . 52649 1 104 103 GLU . 52649 1 105 104 LEU . 52649 1 106 105 PRO . 52649 1 107 106 ALA . 52649 1 108 107 VAL . 52649 1 109 108 ARG . 52649 1 110 109 GLU . 52649 1 111 110 PRO . 52649 1 112 111 GLN . 52649 1 113 112 PRO . 52649 1 114 113 PRO . 52649 1 115 114 ALA . 52649 1 116 115 ASP . 52649 1 117 116 PRO . 52649 1 118 117 GLU . 52649 1 119 118 ALA . 52649 1 120 119 ARG . 52649 1 121 120 LYS . 52649 1 122 121 VAL . 52649 1 123 122 VAL . 52649 1 124 123 ARG . 52649 1 125 124 GLY . 52649 1 126 125 PRO . 52649 1 127 126 SER . 52649 1 128 127 HIS . 52649 1 129 128 ARG . 52649 1 130 129 ARG . 52649 1 131 130 GLY . 52649 1 132 131 ALA . 52649 1 133 132 ARG . 52649 1 134 133 SER . 52649 1 135 134 THR . 52649 1 136 135 GLY . 52649 1 137 136 GLN . 52649 1 138 137 PRO . 52649 1 139 138 ARG . 52649 1 140 139 ALA . 52649 1 141 140 PRO . 52649 1 142 141 ARG . 52649 1 143 142 GLY . 52649 1 144 143 SER . 52649 1 145 144 ARG . 52649 1 146 145 LYS . 52649 1 147 146 GLU . 52649 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 . GLY 1 1 52649 1 . PRO 2 2 52649 1 . GLU 3 3 52649 1 . ASP 4 4 52649 1 . PRO 5 5 52649 1 . ARG 6 6 52649 1 . ARG 7 7 52649 1 . ARG 8 8 52649 1 . THR 9 9 52649 1 . THR 10 10 52649 1 . ALA 11 11 52649 1 . PRO 12 12 52649 1 . ARG 13 13 52649 1 . ALA 14 14 52649 1 . LYS 15 15 52649 1 . LYS 16 16 52649 1 . PRO 17 17 52649 1 . SER 18 18 52649 1 . ALA 19 19 52649 1 . LYS 20 20 52649 1 . ARG 21 21 52649 1 . ALA 22 22 52649 1 . PRO 23 23 52649 1 . THR 24 24 52649 1 . GLN 25 25 52649 1 . PRO 26 26 52649 1 . SER 27 27 52649 1 . ARG 28 28 52649 1 . THR 29 29 52649 1 . ARG 30 30 52649 1 . ALA 31 31 52649 1 . HIS 32 32 52649 1 . ALA 33 33 52649 1 . GLU 34 34 52649 1 . SER 35 35 52649 1 . CYS 36 36 52649 1 . GLY 37 37 52649 1 . PRO 38 38 52649 1 . GLN 39 39 52649 1 . ARG 40 40 52649 1 . GLY 41 41 52649 1 . ALA 42 42 52649 1 . ARG 43 43 52649 1 . SER 44 44 52649 1 . ARG 45 45 52649 1 . ARG 46 46 52649 1 . ALA 47 47 52649 1 . GLU 48 48 52649 1 . ARG 49 49 52649 1 . ASP 50 50 52649 1 . GLY 51 51 52649 1 . ASP 52 52 52649 1 . THR 53 53 52649 1 . THR 54 54 52649 1 . GLU 55 55 52649 1 . LYS 56 56 52649 1 . PRO 57 57 52649 1 . ARG 58 58 52649 1 . ALA 59 59 52649 1 . PRO 60 60 52649 1 . GLY 61 61 52649 1 . PRO 62 62 52649 1 . ARG 63 63 52649 1 . VAL 64 64 52649 1 . HIS 65 65 52649 1 . PRO 66 66 52649 1 . ALA 67 67 52649 1 . ARG 68 68 52649 1 . ALA 69 69 52649 1 . THR 70 70 52649 1 . GLU 71 71 52649 1 . LEU 72 72 52649 1 . THR 73 73 52649 1 . LYS 74 74 52649 1 . ASP 75 75 52649 1 . ALA 76 76 52649 1 . GLN 77 77 52649 1 . PRO 78 78 52649 1 . SER 79 79 52649 1 . ALA 80 80 52649 1 . MET 81 81 52649 1 . ASP 82 82 52649 1 . ALA 83 83 52649 1 . ALA 84 84 52649 1 . GLY 85 85 52649 1 . ALA 86 86 52649 1 . THR 87 87 52649 1 . ALA 88 88 52649 1 . ARG 89 89 52649 1 . PRO 90 90 52649 1 . ALA 91 91 52649 1 . VAL 92 92 52649 1 . ARG 93 93 52649 1 . VAL 94 94 52649 1 . PRO 95 95 52649 1 . GLN 96 96 52649 1 . GLN 97 97 52649 1 . GLN 98 98 52649 1 . ALA 99 99 52649 1 . ILE 100 100 52649 1 . LEU 101 101 52649 1 . ASP 102 102 52649 1 . PRO 103 103 52649 1 . GLU 104 104 52649 1 . LEU 105 105 52649 1 . PRO 106 106 52649 1 . ALA 107 107 52649 1 . VAL 108 108 52649 1 . ARG 109 109 52649 1 . GLU 110 110 52649 1 . PRO 111 111 52649 1 . GLN 112 112 52649 1 . PRO 113 113 52649 1 . PRO 114 114 52649 1 . ALA 115 115 52649 1 . ASP 116 116 52649 1 . PRO 117 117 52649 1 . GLU 118 118 52649 1 . ALA 119 119 52649 1 . ARG 120 120 52649 1 . LYS 121 121 52649 1 . VAL 122 122 52649 1 . VAL 123 123 52649 1 . ARG 124 124 52649 1 . GLY 125 125 52649 1 . PRO 126 126 52649 1 . SER 127 127 52649 1 . HIS 128 128 52649 1 . ARG 129 129 52649 1 . ARG 130 130 52649 1 . GLY 131 131 52649 1 . ALA 132 132 52649 1 . ARG 133 133 52649 1 . SER 134 134 52649 1 . THR 135 135 52649 1 . GLY 136 136 52649 1 . GLN 137 137 52649 1 . PRO 138 138 52649 1 . ARG 139 139 52649 1 . ALA 140 140 52649 1 . PRO 141 141 52649 1 . ARG 142 142 52649 1 . GLY 143 143 52649 1 . SER 144 144 52649 1 . ARG 145 145 52649 1 . LYS 146 146 52649 1 . GLU 147 147 52649 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 52649 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . cGAS 'N-terminal portion comprises 1-147 residues' 52649 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 52649 _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 RIL-X . . plasmid . . pOPINE-EGFP-3C . . 'mouse cGAS NTD was cloned in pOPINE vector with a cleavable N-terminal eGFP tag.' 52649 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52649 _Sample.ID 1 _Sample.Name 'mouse cGAS NTD' _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 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 52649 1 2 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 52649 1 3 'sodium chloride' 'natural abundance' . . . . . . 0.1 . . M . . . . 52649 1 4 MES 'natural abundance' . . . . . . 20 . . mM . . . . 52649 1 5 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 52649 1 6 'mouse cGAS NTD (1-147)' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 52649 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 52649 _Sample_condition_list.ID 1 _Sample_condition_list.Name '3D/4D backbone assignment conditions' _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 52649 1 pH 6 . pH 52649 1 pressure 1 . atm 52649 1 temperature 298 . K 52649 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52649 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.2.2 _Software.DOI . _Software.Details ; 4D HN(COCA)NH experiment was recorded using non-uniform sampling with 0.1% sampling density and reconstructed using the SSA algorithm. ; loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52649 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52649 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52649 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 52649 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52649 _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 '3D CBCANH' yes no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52649 1 2 '3D HNCO' yes no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52649 1 3 '3D HNCA' yes no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52649 1 4 '3D HNCACO' yes no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52649 1 5 '4D HN(COCA)NH' yes yes yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'was recorded in 4D fashion as 4D HN(COCA)NH' 52649 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '3D CBCANH' CBCANH . 'Time-domain (raw spectral data)' . '3D CBCANH' 52649 1 2 '3D HNCO' HNCO . 'Time-domain (raw spectral data)' . '3D HNCO' 52649 1 3 '3D HNCA' HNCA . 'Time-domain (raw spectral data)' . '3D HNCA' 52649 1 4 '3D HNCACO' HNCACO . 'Time-domain (raw spectral data)' . '3D HNcaCO' 52649 1 5 '4D HN(COCA)NH' spectrum.ucsf . 'Time-domain (raw spectral data)' . '4D HN(COCA)NH' 52649 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 52649 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'mouse cGAS NTD (1-147)' _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 0.00 na indirect 0.251449530 . . . . . 52649 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52649 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52649 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 52649 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'mouse cGAS NTD (1-147)' _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 '3D CBCANH' . . . 52649 1 2 '3D HNCO' . . . 52649 1 3 '3D HNCA' . . . 52649 1 4 '3D HNCACO' . . . 52649 1 5 '4D HN(COCA)NH' . . . 52649 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 . . 52649 1 2 $software_2 . . 52649 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 5 5 PRO CA C 13 63.921 0 . . . . . . . 4 PRO CA . 52649 1 2 . 1 . 1 5 5 PRO CB C 13 32.358 0 . . . . . . . 4 PRO CB . 52649 1 3 . 1 . 1 5 5 PRO C C 13 177.5826091 0 . . . . . . . 4 PRO CO . 52649 1 4 . 1 . 1 6 6 ARG H H 1 8.38057961 0 . . . . . . . 5 ARG H . 52649 1 5 . 1 . 1 6 6 ARG C C 13 176.8566752 0 . . . . . . . 5 ARG CO . 52649 1 6 . 1 . 1 6 6 ARG CA C 13 56.7687022 0 . . . . . . . 5 ARG CA . 52649 1 7 . 1 . 1 6 6 ARG CB C 13 30.18070955 0 . . . . . . . 5 ARG CB . 52649 1 8 . 1 . 1 6 6 ARG N N 15 119.166 0 . . . . . . . 5 ARG N . 52649 1 9 . 1 . 1 7 7 ARG H H 1 7.959240422 0 . . . . . . . 6 ARG H . 52649 1 10 . 1 . 1 7 7 ARG C C 13 176.1938059 0 . . . . . . . 6 ARG CO . 52649 1 11 . 1 . 1 7 7 ARG CA C 13 56.157 0 . . . . . . . 6 ARG CA . 52649 1 12 . 1 . 1 7 7 ARG CB C 13 30.592 0 . . . . . . . 6 ARG CB . 52649 1 13 . 1 . 1 7 7 ARG N N 15 120.2375 0 . . . . . . . 6 ARG N . 52649 1 14 . 1 . 1 8 8 ARG H H 1 8.206 0 . . . . . . . 7 ARG H . 52649 1 15 . 1 . 1 8 8 ARG C C 13 176.581142 0 . . . . . . . 7 ARG CO . 52649 1 16 . 1 . 1 8 8 ARG CA C 13 56.21200263 0 . . . . . . . 7 ARG CA . 52649 1 17 . 1 . 1 8 8 ARG CB C 13 30.803 0 . . . . . . . 7 ARG CB . 52649 1 18 . 1 . 1 8 8 ARG N N 15 121.94 0 . . . . . . . 7 ARG N . 52649 1 19 . 1 . 1 9 9 THR H H 1 8.258 0 . . . . . . . 8 THR H . 52649 1 20 . 1 . 1 9 9 THR C C 13 174.6075298 0 . . . . . . . 8 THR CO . 52649 1 21 . 1 . 1 9 9 THR CA C 13 61.801 0 . . . . . . . 8 THR CA . 52649 1 22 . 1 . 1 9 9 THR CB C 13 69.774 0 . . . . . . . 8 THR CB . 52649 1 23 . 1 . 1 9 9 THR N N 15 115.65 0 . . . . . . . 8 THR N . 52649 1 24 . 1 . 1 10 10 THR H H 1 8.151724911 0 . . . . . . . 9 THR H . 52649 1 25 . 1 . 1 10 10 THR C C 13 173.905 0 . . . . . . . 9 THR CO . 52649 1 26 . 1 . 1 10 10 THR CA C 13 61.694 0 . . . . . . . 9 THR CA . 52649 1 27 . 1 . 1 10 10 THR CB C 13 69.875 0 . . . . . . . 9 THR CB . 52649 1 28 . 1 . 1 10 10 THR N N 15 116.515 0 . . . . . . . 9 THR N . 52649 1 29 . 1 . 1 11 11 ALA H H 1 8.325 0 . . . . . . . 10 ALA H . 52649 1 30 . 1 . 1 11 11 ALA C C 13 175.4280174 0 . . . . . . . 10 ALA CO . 52649 1 31 . 1 . 1 11 11 ALA CA C 13 50.653 0 . . . . . . . 10 ALA CA . 52649 1 32 . 1 . 1 11 11 ALA CB C 13 18.161 0 . . . . . . . 10 ALA CB . 52649 1 33 . 1 . 1 11 11 ALA N N 15 128.308 0 . . . . . . . 10 ALA N . 52649 1 34 . 1 . 1 12 12 PRO C C 13 176.927 0 . . . . . . . 11 PRO CO . 52649 1 35 . 1 . 1 12 12 PRO CA C 13 63.068 0 . . . . . . . 11 PRO CA . 52649 1 36 . 1 . 1 12 12 PRO CB C 13 32.399 0 . . . . . . . 11 PRO CA . 52649 1 37 . 1 . 1 13 13 ARG H H 1 8.408 0 . . . . . . . 12 ARG H . 52649 1 38 . 1 . 1 13 13 ARG C C 13 176.0844076 0 . . . . . . . 12 ARG CO . 52649 1 39 . 1 . 1 13 13 ARG CA C 13 55.98772492 0 . . . . . . . 12 ARG CA . 52649 1 40 . 1 . 1 13 13 ARG CB C 13 30.62372431 0 . . . . . . . 12 ARG CB . 52649 1 41 . 1 . 1 13 13 ARG N N 15 121.393 0 . . . . . . . 12 ARG N . 52649 1 42 . 1 . 1 14 14 ALA H H 1 8.303092074 0 . . . . . . . 13 ALA H . 52649 1 43 . 1 . 1 14 14 ALA C C 13 177.562 0 . . . . . . . 13 ALA CO . 52649 1 44 . 1 . 1 14 14 ALA CA C 13 52.314 0 . . . . . . . 13 ALA CA . 52649 1 45 . 1 . 1 14 14 ALA CB C 13 19.424 0 . . . . . . . 13 ALA CB . 52649 1 46 . 1 . 1 14 14 ALA N N 15 125.532 0 . . . . . . . 13 ALA N . 52649 1 47 . 1 . 1 15 15 LYS H H 1 8.328 0 . . . . . . . 14 LYS H . 52649 1 48 . 1 . 1 15 15 LYS C C 13 176.414 0 . . . . . . . 14 LYS CO . 52649 1 49 . 1 . 1 15 15 LYS CA C 13 56.113 0 . . . . . . . 14 LYS CA . 52649 1 50 . 1 . 1 15 15 LYS CB C 13 33.204 0 . . . . . . . 14 LYS CB . 52649 1 51 . 1 . 1 15 15 LYS N N 15 121.393 0 . . . . . . . 14 LYS N . 52649 1 52 . 1 . 1 16 16 LYS H H 1 8.385464052 0 . . . . . . . 15 LYS H . 52649 1 53 . 1 . 1 16 16 LYS C C 13 174.554 0 . . . . . . . 15 LYS CO . 52649 1 54 . 1 . 1 16 16 LYS CA C 13 54.2860198 0 . . . . . . . 15 LYS CA . 52649 1 55 . 1 . 1 16 16 LYS CB C 13 32.637 0 . . . . . . . 15 LYS CB . 52649 1 56 . 1 . 1 16 16 LYS N N 15 124.522 0 . . . . . . . 15 LYS N . 52649 1 57 . 1 . 1 17 17 PRO C C 13 176.946 0 . . . . . . . 16 PRO CO . 52649 1 58 . 1 . 1 17 17 PRO CB C 13 32.167 0 . . . . . . . 16 PRO CB . 52649 1 59 . 1 . 1 17 17 PRO CA C 13 63.178 0 . . . . . . . 16 PRO CA . 52649 1 60 . 1 . 1 18 18 SER H H 1 8.416 0 . . . . . . . 17 SER H . 52649 1 61 . 1 . 1 18 18 SER C C 13 174.334 0 . . . . . . . 17 SER CO . 52649 1 62 . 1 . 1 18 18 SER CA C 13 58.274 0 . . . . . . . 17 SER CA . 52649 1 63 . 1 . 1 18 18 SER CB C 13 63.888 0 . . . . . . . 17 SER CB . 52649 1 64 . 1 . 1 18 18 SER N N 15 116.588 0 . . . . . . . 17 SER N . 52649 1 65 . 1 . 1 19 19 ALA H H 1 8.374 0 . . . . . . . 18 ALA H . 52649 1 66 . 1 . 1 19 19 ALA C C 13 177.613 0 . . . . . . . 18 ALA CO . 52649 1 67 . 1 . 1 19 19 ALA CA C 13 52.382 0 . . . . . . . 18 ALA CA . 52649 1 68 . 1 . 1 19 19 ALA CB C 13 19.337 0 . . . . . . . 18 ALA CB . 52649 1 69 . 1 . 1 19 19 ALA N N 15 126.55 0 . . . . . . . 18 ALA N . 52649 1 70 . 1 . 1 20 20 LYS H H 1 8.279 0 . . . . . . . 19 LYS H . 52649 1 71 . 1 . 1 20 20 LYS C C 13 176.4126027 0 . . . . . . . 19 LYS CO . 52649 1 72 . 1 . 1 20 20 LYS CA C 13 56.201 0 . . . . . . . 19 LYS CA . 52649 1 73 . 1 . 1 20 20 LYS CB C 13 33.08485664 0 . . . . . . . 19 LYS CB . 52649 1 74 . 1 . 1 20 20 LYS N N 15 121.0027831 0 . . . . . . . 19 LYS N . 52649 1 75 . 1 . 1 21 21 ARG H H 1 8.337082402 0 . . . . . . . 20 ARG H . 52649 1 76 . 1 . 1 21 21 ARG C C 13 175.594 0 . . . . . . . 20 ARG CO . 52649 1 77 . 1 . 1 21 21 ARG CA C 13 55.73707612 0 . . . . . . . 20 ARG CA . 52649 1 78 . 1 . 1 21 21 ARG CB C 13 31.046 0 . . . . . . . 20 ARG CB . 52649 1 79 . 1 . 1 21 21 ARG N N 15 123.034 0 . . . . . . . 20 ARG N . 52649 1 80 . 1 . 1 22 22 ALA H H 1 8.417 0 . . . . . . . 21 ALA H . 52649 1 81 . 1 . 1 22 22 ALA C C 13 176.317 0 . . . . . . . 21 ALA CO . 52649 1 82 . 1 . 1 22 22 ALA CA C 13 50.527 0 . . . . . . . 21 ALA CA . 52649 1 83 . 1 . 1 22 22 ALA CB C 13 18.137 0 . . . . . . . 21 ALA CB . 52649 1 84 . 1 . 1 22 22 ALA N N 15 127.566 0 . . . . . . . 21 ALA N . 52649 1 85 . 1 . 1 23 23 PRO CA C 13 63.087 0 . . . . . . . 22 PRO CA . 52649 1 86 . 1 . 1 23 23 PRO CB C 13 32.104 0 . . . . . . . 22 PRO CB . 52649 1 87 . 1 . 1 23 23 PRO C C 13 177.089 0 . . . . . . . 22 PRO CO . 52649 1 88 . 1 . 1 24 24 THR H H 1 8.235 0 . . . . . . . 23 THR H . 52649 1 89 . 1 . 1 24 24 THR C C 13 174.381 0 . . . . . . . 23 THR CO . 52649 1 90 . 1 . 1 24 24 THR CA C 13 61.93 0 . . . . . . . 23 THR CA . 52649 1 91 . 1 . 1 24 24 THR CB C 13 69.876 0 . . . . . . . 23 THR CB . 52649 1 92 . 1 . 1 24 24 THR N N 15 114.981 0 . . . . . . . 23 THR N . 52649 1 93 . 1 . 1 25 25 GLN H H 1 8.415196892 0 . . . . . . . 24 GLN H . 52649 1 94 . 1 . 1 25 25 GLN C C 13 174.008388 0 . . . . . . . 24 GLN CO . 52649 1 95 . 1 . 1 25 25 GLN CA C 13 53.729 0 . . . . . . . 24 GLN CA . 52649 1 96 . 1 . 1 25 25 GLN CB C 13 29.096 0 . . . . . . . 24 GLN CB . 52649 1 97 . 1 . 1 25 25 GLN N N 15 123.767 0 . . . . . . . 24 GLN N . 52649 1 98 . 1 . 1 26 26 PRO C C 13 177.378 0 . . . . . . . 25 PRO CO . 52649 1 99 . 1 . 1 26 26 PRO CA C 13 63.224 0 . . . . . . . 25 PRO CA . 52649 1 100 . 1 . 1 27 27 SER H H 1 8.464139774 0 . . . . . . . 26 SER H . 52649 1 101 . 1 . 1 27 27 SER C C 13 174.887 0 . . . . . . . 26 SER CO . 52649 1 102 . 1 . 1 27 27 SER CA C 13 58.663 0 . . . . . . . 26 SER CA . 52649 1 103 . 1 . 1 27 27 SER CB C 13 63.773 0 . . . . . . . 26 SER CB . 52649 1 104 . 1 . 1 27 27 SER N N 15 115.924 0 . . . . . . . 26 SER N . 52649 1 105 . 1 . 1 28 28 ARG H H 1 8.462913052 0 . . . . . . . 27 ARG H . 52649 1 106 . 1 . 1 28 28 ARG C C 13 176.525 0 . . . . . . . 27 ARG CO . 52649 1 107 . 1 . 1 28 28 ARG CA C 13 56.286 0 . . . . . . . 27 ARG CA . 52649 1 108 . 1 . 1 28 28 ARG CB C 13 30.795 0 . . . . . . . 27 ARG CB . 52649 1 109 . 1 . 1 28 28 ARG N N 15 123.1128089 0 . . . . . . . 27 ARG N . 52649 1 110 . 1 . 1 29 29 THR H H 1 8.17 0 . . . . . . . 28 THR H . 52649 1 111 . 1 . 1 29 29 THR C C 13 174.4981314 0 . . . . . . . 28 THR CO . 52649 1 112 . 1 . 1 29 29 THR CA C 13 62.073 0 . . . . . . . 28 THR CA . 52649 1 113 . 1 . 1 29 29 THR CB C 13 69.73564664 0 . . . . . . . 28 THR CB . 52649 1 114 . 1 . 1 29 29 THR N N 15 115.455 0 . . . . . . . 28 THR N . 52649 1 115 . 1 . 1 30 30 ARG H H 1 8.346 0 . . . . . . . 29 ARG H . 52649 1 116 . 1 . 1 30 30 ARG C C 13 175.9430746 0 . . . . . . . 29 ARG CO . 52649 1 117 . 1 . 1 30 30 ARG CA C 13 56.06610609 0 . . . . . . . 29 ARG CA . 52649 1 118 . 1 . 1 30 30 ARG CB C 13 30.84 0 . . . . . . . 29 ARG CB . 52649 1 119 . 1 . 1 30 30 ARG N N 15 123.776 0 . . . . . . . 29 ARG N . 52649 1 120 . 1 . 1 31 31 ALA H H 1 8.336 0 . . . . . . . 30 ALA H . 52649 1 121 . 1 . 1 31 31 ALA C C 13 177.6706838 0 . . . . . . . 30 ALA CO . 52649 1 122 . 1 . 1 31 31 ALA CA C 13 52.564 0 . . . . . . . 30 ALA CA . 52649 1 123 . 1 . 1 31 31 ALA CB C 13 19.158461 0 . . . . . . . 30 ALA CB . 52649 1 124 . 1 . 1 31 31 ALA N N 15 125.534 0 . . . . . . . 30 ALA N . 52649 1 125 . 1 . 1 32 32 HIS H H 1 8.341 0 . . . . . . . 31 HIS H . 52649 1 126 . 1 . 1 32 32 HIS C C 13 174.83455 0 . . . . . . . 31 HIS CO . 52649 1 127 . 1 . 1 32 32 HIS CA C 13 55.94891008 0 . . . . . . . 31 HIS CA . 52649 1 128 . 1 . 1 32 32 HIS CB C 13 30.07 0 . . . . . . . 31 HIS CB . 52649 1 129 . 1 . 1 32 32 HIS N N 15 118.541 0 . . . . . . . 31 HIS N . 52649 1 130 . 1 . 1 33 33 ALA H H 1 8.301 0 . . . . . . . 32 ALA H . 52649 1 131 . 1 . 1 33 33 ALA C C 13 177.781 0 . . . . . . . 32 ALA CO . 52649 1 132 . 1 . 1 33 33 ALA CA C 13 52.713 0 . . . . . . . 32 ALA CA . 52649 1 133 . 1 . 1 33 33 ALA CB C 13 19.432 0 . . . . . . . 32 ALA CB . 52649 1 134 . 1 . 1 33 33 ALA N N 15 125.3473 0 . . . . . . . 32 ALA N . 52649 1 135 . 1 . 1 34 34 GLU H H 1 8.519 0 . . . . . . . 33 GLU H . 52649 1 136 . 1 . 1 34 34 GLU C C 13 176.777 0 . . . . . . . 33 GLU CO . 52649 1 137 . 1 . 1 34 34 GLU CA C 13 56.767135 0 . . . . . . . 33 GLU CA . 52649 1 138 . 1 . 1 34 34 GLU CB C 13 30.315 0 . . . . . . . 33 GLU CB . 52649 1 139 . 1 . 1 34 34 GLU N N 15 120.026 0 . . . . . . . 33 GLU N . 52649 1 140 . 1 . 1 35 35 SER H H 1 8.369 0 . . . . . . . 34 SER H . 52649 1 141 . 1 . 1 35 35 SER C C 13 174.5242092 0 . . . . . . . 34 SER CO . 52649 1 142 . 1 . 1 35 35 SER CA C 13 58.498 0 . . . . . . . 34 SER CA . 52649 1 143 . 1 . 1 35 35 SER CB C 13 63.70663841 0 . . . . . . . 34 SER CB . 52649 1 144 . 1 . 1 35 35 SER N N 15 116.51032 0 . . . . . . . 34 SER N . 52649 1 145 . 1 . 1 36 36 CYS H H 1 8.3535924 0 . . . . . . . 35 CYS H . 52649 1 146 . 1 . 1 36 36 CYS C C 13 174.662 0 . . . . . . . 35 CYS CO . 52649 1 147 . 1 . 1 36 36 CYS CA C 13 58.415 0 . . . . . . . 35 CYS CA . 52649 1 148 . 1 . 1 36 36 CYS CB C 13 28.354 0 . . . . . . . 35 CYS CB . 52649 1 149 . 1 . 1 36 36 CYS N N 15 120.69 0 . . . . . . . 35 CYS N . 52649 1 150 . 1 . 1 37 37 GLY H H 1 8.293 0 . . . . . . . 36 GLY H . 52649 1 151 . 1 . 1 37 37 GLY C C 13 171.8178716 0 . . . . . . . 36 GLY CO . 52649 1 152 . 1 . 1 37 37 GLY CA C 13 44.721 0 . . . . . . . 36 GLY CA . 52649 1 153 . 1 . 1 37 37 GLY N N 15 110.767 0 . . . . . . . 36 GLY N . 52649 1 154 . 1 . 1 38 38 PRO C C 13 177.277 0 . . . . . . . 37 PRO CO . 52649 1 155 . 1 . 1 38 38 PRO CB C 13 32.269 0 . . . . . . . 37 PRO CB . 52649 1 156 . 1 . 1 38 38 PRO CA C 13 63.349 0 . . . . . . . 37 PRO CA . 52649 1 157 . 1 . 1 39 39 GLN H H 1 8.535451839 0 . . . . . . . 38 GLN H . 52649 1 158 . 1 . 1 39 39 GLN C C 13 176.249 0 . . . . . . . 38 GLN CO . 52649 1 159 . 1 . 1 39 39 GLN CA C 13 55.918 0 . . . . . . . 38 GLN CA . 52649 1 160 . 1 . 1 39 39 GLN CB C 13 29.228 0 . . . . . . . 38 GLN CB . 52649 1 161 . 1 . 1 39 39 GLN N N 15 120.69 0 . . . . . . . 38 GLN N . 52649 1 162 . 1 . 1 40 40 ARG H H 1 8.399 0 . . . . . . . 39 ARG H . 52649 1 163 . 1 . 1 40 40 ARG C C 13 176.854 0 . . . . . . . 39 ARG CO . 52649 1 164 . 1 . 1 40 40 ARG CA C 13 56.405 0 . . . . . . . 39 ARG CA . 52649 1 165 . 1 . 1 40 40 ARG CB C 13 30.854 0 . . . . . . . 39 ARG CB . 52649 1 166 . 1 . 1 40 40 ARG N N 15 122.253 0 . . . . . . . 39 ARG N . 52649 1 167 . 1 . 1 41 41 GLY H H 1 8.453 0 . . . . . . . 40 GLY H . 52649 1 168 . 1 . 1 41 41 GLY C C 13 174.007 0 . . . . . . . 40 GLY CO . 52649 1 169 . 1 . 1 41 41 GLY CA C 13 45.25 0 . . . . . . . 40 GLY CA . 52649 1 170 . 1 . 1 41 41 GLY N N 15 110.025 0 . . . . . . . 40 GLY N . 52649 1 171 . 1 . 1 44 44 SER H H 1 8.27 0 . . . . . . . 43 SER H . 52649 1 172 . 1 . 1 44 44 SER C C 13 174.553 0 . . . . . . . 43 SER CO . 52649 1 173 . 1 . 1 44 44 SER CA C 13 58.408 0 . . . . . . . 43 SER CA . 52649 1 174 . 1 . 1 44 44 SER CB C 13 63.841 0 . . . . . . . 43 SER CB . 52649 1 175 . 1 . 1 44 44 SER N N 15 116.864 0 . . . . . . . 43 SER N . 52649 1 176 . 1 . 1 45 45 ARG H H 1 8.367 0 . . . . . . . 44 ARG H . 52649 1 177 . 1 . 1 45 45 ARG C C 13 176.304 0 . . . . . . . 44 ARG CO . 52649 1 178 . 1 . 1 45 45 ARG CA C 13 56.302 0 . . . . . . . 44 ARG CA . 52649 1 179 . 1 . 1 45 45 ARG CB C 13 30.821 0 . . . . . . . 44 ARG CB . 52649 1 180 . 1 . 1 45 45 ARG N N 15 123.151 0 . . . . . . . 44 ARG N . 52649 1 181 . 1 . 1 46 46 ARG H H 1 8.346512304 0 . . . . . . . 45 ARG H . 52649 1 182 . 1 . 1 46 46 ARG C C 13 176.032 0 . . . . . . . 45 ARG CO . 52649 1 183 . 1 . 1 46 46 ARG CA C 13 56.3080192 0 . . . . . . . 45 ARG CA . 52649 1 184 . 1 . 1 46 46 ARG CB C 13 30.902 0 . . . . . . . 45 ARG CB . 52649 1 185 . 1 . 1 46 46 ARG N N 15 122.604 0 . . . . . . . 45 ARG N . 52649 1 186 . 1 . 1 47 47 ALA H H 1 8.395 0 . . . . . . . 46 ALA H . 52649 1 187 . 1 . 1 47 47 ALA C C 13 177.836 0 . . . . . . . 46 ALA CO . 52649 1 188 . 1 . 1 47 47 ALA CA C 13 52.66 0 . . . . . . . 46 ALA CA . 52649 1 189 . 1 . 1 47 47 ALA CB C 13 19.229 0 . . . . . . . 46 ALA CB . 52649 1 190 . 1 . 1 47 47 ALA N N 15 125.3 0 . . . . . . . 46 ALA N . 52649 1 191 . 1 . 1 48 48 GLU H H 1 8.401 0 . . . . . . . 47 GLU H . 52649 1 192 . 1 . 1 48 48 GLU C C 13 176.689 0 . . . . . . . 47 GLU CO . 52649 1 193 . 1 . 1 48 48 GLU CA C 13 57.009 0 . . . . . . . 47 GLU CA . 52649 1 194 . 1 . 1 48 48 GLU CB C 13 30.477 0 . . . . . . . 47 GLU CB . 52649 1 195 . 1 . 1 48 48 GLU N N 15 120.338 0 . . . . . . . 47 GLU N . 52649 1 196 . 1 . 1 49 49 ARG H H 1 8.323 0 . . . . . . . 48 ARG H . 52649 1 197 . 1 . 1 49 49 ARG C C 13 176.142 0 . . . . . . . 48 ARG CO . 52649 1 198 . 1 . 1 49 49 ARG CA C 13 56.152 0 . . . . . . . 48 ARG CA . 52649 1 199 . 1 . 1 49 49 ARG CB C 13 30.838 0 . . . . . . . 48 ARG CB . 52649 1 200 . 1 . 1 49 49 ARG N N 15 120.885 0 . . . . . . . 48 ARG N . 52649 1 201 . 1 . 1 50 50 ASP H H 1 8.353100312 0 . . . . . . . 49 ASP H . 52649 1 202 . 1 . 1 50 50 ASP C C 13 176.744 0 . . . . . . . 49 ASP CO . 52649 1 203 . 1 . 1 50 50 ASP CA C 13 54.792 0 . . . . . . . 49 ASP CA . 52649 1 204 . 1 . 1 50 50 ASP CB C 13 41.268 0 . . . . . . . 49 ASP CB . 52649 1 205 . 1 . 1 50 50 ASP N N 15 121.354 0 . . . . . . . 49 ASP N . 52649 1 206 . 1 . 1 51 51 GLY H H 1 8.318226167 0 . . . . . . . 50 GLY H . 52649 1 207 . 1 . 1 51 51 GLY C C 13 174.0058388 0 . . . . . . . 50 GLY CO . 52649 1 208 . 1 . 1 51 51 GLY CA C 13 45.524 0 . . . . . . . 50 GLY CA . 52649 1 209 . 1 . 1 51 51 GLY N N 15 109.243 0 . . . . . . . 50 GLY N . 52649 1 210 . 1 . 1 52 52 ASP H H 1 8.247 0 . . . . . . . 51 ASP H . 52649 1 211 . 1 . 1 52 52 ASP C C 13 176.8521961 0 . . . . . . . 51 ASP CO . 52649 1 212 . 1 . 1 52 52 ASP CA C 13 54.48 0 . . . . . . . 51 ASP CA . 52649 1 213 . 1 . 1 52 52 ASP CB C 13 41.351 0 . . . . . . . 51 ASP CB . 52649 1 214 . 1 . 1 52 52 ASP N N 15 120.69 0 . . . . . . . 51 ASP N . 52649 1 215 . 1 . 1 53 53 THR H H 1 8.223 0 . . . . . . . 52 THR H . 52649 1 216 . 1 . 1 53 53 THR C C 13 174.937 0 . . . . . . . 52 THR CO . 52649 1 217 . 1 . 1 53 53 THR CA C 13 61.798 0 . . . . . . . 52 THR CA . 52649 1 218 . 1 . 1 53 53 THR CB C 13 69.532 0 . . . . . . . 52 THR CB . 52649 1 219 . 1 . 1 53 53 THR N N 15 114.166 0 . . . . . . . 52 THR N . 52649 1 220 . 1 . 1 54 54 THR H H 1 8.203 0 . . . . . . . 53 THR H . 52649 1 221 . 1 . 1 54 54 THR C C 13 174.61 0 . . . . . . . 53 THR CO . 52649 1 222 . 1 . 1 54 54 THR CA C 13 62.517 0 . . . . . . . 53 THR CA . 52649 1 223 . 1 . 1 54 54 THR CB C 13 69.64 0 . . . . . . . 53 THR CB . 52649 1 224 . 1 . 1 54 54 THR N N 15 116.51 0 . . . . . . . 53 THR N . 52649 1 225 . 1 . 1 55 55 GLU H H 1 8.388 0 . . . . . . . 54 GLU H . 52649 1 226 . 1 . 1 55 55 GLU C C 13 176.088 0 . . . . . . . 54 GLU CO . 52649 1 227 . 1 . 1 55 55 GLU CA C 13 56.423 0 . . . . . . . 54 GLU CA . 52649 1 228 . 1 . 1 55 55 GLU CB C 13 30.399 0 . . . . . . . 54 GLU CB . 52649 1 229 . 1 . 1 55 55 GLU N N 15 123.698 0 . . . . . . . 54 GLU N . 52649 1 230 . 1 . 1 56 56 LYS H H 1 8.335098487 0 . . . . . . . 55 LYS H . 52649 1 231 . 1 . 1 56 56 LYS C C 13 174.391 0 . . . . . . . 55 LYS CO . 52649 1 232 . 1 . 1 56 56 LYS CA C 13 54.195 0 . . . . . . . 55 LYS CA . 52649 1 233 . 1 . 1 56 56 LYS CB C 13 32.417 0 . . . . . . . 55 LYS CB . 52649 1 234 . 1 . 1 56 56 LYS N N 15 124.323 0 . . . . . . . 55 LYS N . 52649 1 235 . 1 . 1 57 57 PRO C C 13 176.854 0 . . . . . . . 56 PRO CO . 52649 1 236 . 1 . 1 57 57 PRO CB C 13 32.494 0 . . . . . . . 56 PRO CB . 52649 1 237 . 1 . 1 57 57 PRO CA C 13 63.124 0 . . . . . . . 56 PRO CA . 52649 1 238 . 1 . 1 58 58 ARG H H 1 8.464 0 . . . . . . . 57 ARG H . 52649 1 239 . 1 . 1 58 58 ARG C C 13 175.868 0 . . . . . . . 57 ARG CO . 52649 1 240 . 1 . 1 58 58 ARG CA C 13 55.832 0 . . . . . . . 57 ARG CA . 52649 1 241 . 1 . 1 58 58 ARG CB C 13 30.774 0 . . . . . . . 57 ARG CB . 52649 1 242 . 1 . 1 58 58 ARG N N 15 122.096 0 . . . . . . . 57 ARG N . 52649 1 243 . 1 . 1 59 59 ALA H H 1 8.367 0 . . . . . . . 58 ALA H . 52649 1 244 . 1 . 1 59 59 ALA C C 13 175.593 0 . . . . . . . 58 ALA CO . 52649 1 245 . 1 . 1 59 59 ALA CA C 13 50.453 0 . . . . . . . 58 ALA CA . 52649 1 246 . 1 . 1 59 59 ALA CB C 13 18.223 0 . . . . . . . 58 ALA CB . 52649 1 247 . 1 . 1 59 59 ALA N N 15 127.019 0 . . . . . . . 58 ALA N . 52649 1 248 . 1 . 1 60 60 PRO C C 13 177.191 0 . . . . . . . 59 PRO CO . 52649 1 249 . 1 . 1 60 60 PRO CB C 13 32.142 0 . . . . . . . 59 PRO CB . 52649 1 250 . 1 . 1 60 60 PRO CA C 13 63.23 0 . . . . . . . 59 PRO CA . 52649 1 251 . 1 . 1 61 61 GLY H H 1 8.23 0 . . . . . . . 60 GLY H . 52649 1 252 . 1 . 1 61 61 GLY C C 13 171.766 0 . . . . . . . 60 GLY CO . 52649 1 253 . 1 . 1 61 61 GLY CA C 13 44.484 0 . . . . . . . 60 GLY CA . 52649 1 254 . 1 . 1 61 61 GLY N N 15 108.892 0 . . . . . . . 60 GLY N . 52649 1 255 . 1 . 1 62 62 PRO C C 13 176.1303735 0 . . . . . . . 61 PRO CO . 52649 1 256 . 1 . 1 62 62 PRO CA C 13 63.089 0 . . . . . . . 61 PRO CA . 52649 1 257 . 1 . 1 63 63 ARG H H 1 8.442 0 . . . . . . . 62 ARG H . 52649 1 258 . 1 . 1 63 63 ARG C C 13 176.234 0 . . . . . . . 62 ARG CO . 52649 1 259 . 1 . 1 63 63 ARG CA C 13 56.031 0 . . . . . . . 62 ARG CA . 52649 1 260 . 1 . 1 63 63 ARG CB C 13 30.782 0 . . . . . . . 62 ARG CB . 52649 1 261 . 1 . 1 63 63 ARG N N 15 121.467 0 . . . . . . . 62 ARG N . 52649 1 262 . 1 . 1 64 64 VAL H H 1 8.089 0 . . . . . . . 63 VAL H . 52649 1 263 . 1 . 1 64 64 VAL C C 13 175.5709882 0 . . . . . . . 63 VAL CO . 52649 1 264 . 1 . 1 64 64 VAL CA C 13 62.046 0 . . . . . . . 63 VAL CA . 52649 1 265 . 1 . 1 64 64 VAL CB C 13 30.781 0 . . . . . . . 63 VAL CB . 52649 1 266 . 1 . 1 64 64 VAL N N 15 121.467 0 . . . . . . . 63 VAL N . 52649 1 267 . 1 . 1 65 65 HIS H H 1 8.504 0 . . . . . . . 64 HIS H . 52649 1 268 . 1 . 1 65 65 HIS C C 13 173.133 0 . . . . . . . 64 HIS CO . 52649 1 269 . 1 . 1 65 65 HIS CA C 13 53.847 0 . . . . . . . 64 HIS CA . 52649 1 270 . 1 . 1 65 65 HIS CB C 13 29.861 0 . . . . . . . 64 HIS CB . 52649 1 271 . 1 . 1 65 65 HIS N N 15 124.518 0 . . . . . . . 64 HIS N . 52649 1 272 . 1 . 1 66 66 PRO C C 13 176.542 0 . . . . . . . 65 PRO CO . 52649 1 273 . 1 . 1 66 66 PRO CB C 13 32.121 0 . . . . . . . 65 PRO CB . 52649 1 274 . 1 . 1 66 66 PRO CA C 13 63.08701886 0 . . . . . . . 65 PRO CA . 52649 1 275 . 1 . 1 67 67 ALA H H 1 8.405 0 . . . . . . . 66 ALA H . 52649 1 276 . 1 . 1 67 67 ALA C C 13 177.726 0 . . . . . . . 66 ALA CO . 52649 1 277 . 1 . 1 67 67 ALA CA C 13 52.373 0 . . . . . . . 66 ALA CA . 52649 1 278 . 1 . 1 67 67 ALA CB C 13 19.207 0 . . . . . . . 66 ALA CB . 52649 1 279 . 1 . 1 67 67 ALA N N 15 124.753 0 . . . . . . . 66 ALA N . 52649 1 280 . 1 . 1 68 68 ARG H H 1 8.089032299 0 . . . . . . . 67 ARG H . 52649 1 281 . 1 . 1 68 68 ARG C C 13 175.924 0 . . . . . . . 67 ARG CO . 52649 1 282 . 1 . 1 68 68 ARG CA C 13 62.229 0 . . . . . . . 67 ARG CA . 52649 1 283 . 1 . 1 68 68 ARG CB C 13 33.069 0 . . . . . . . 67 ARG CB . 52649 1 284 . 1 . 1 68 68 ARG N N 15 119.833 0 . . . . . . . 67 ARG N . 52649 1 285 . 1 . 1 69 69 ALA H H 1 8.418 0 . . . . . . . 68 ALA H . 52649 1 286 . 1 . 1 69 69 ALA C C 13 178.055 0 . . . . . . . 68 ALA CO . 52649 1 287 . 1 . 1 69 69 ALA CA C 13 52.822 0 . . . . . . . 68 ALA CA . 52649 1 288 . 1 . 1 69 69 ALA CB C 13 19.155 0 . . . . . . . 68 ALA CB . 52649 1 289 . 1 . 1 69 69 ALA N N 15 125.69 0 . . . . . . . 68 ALA N . 52649 1 290 . 1 . 1 70 70 THR H H 1 8.07644401 0 . . . . . . . 69 THR H . 52649 1 291 . 1 . 1 70 70 THR C C 13 174.664 0 . . . . . . . 69 THR CO . 52649 1 292 . 1 . 1 70 70 THR CA C 13 62.158 0 . . . . . . . 69 THR CA . 52649 1 293 . 1 . 1 70 70 THR CB C 13 69.697 0 . . . . . . . 69 THR CB . 52649 1 294 . 1 . 1 70 70 THR N N 15 113.005 0 . . . . . . . 69 THR N . 52649 1 295 . 1 . 1 71 71 GLU H H 1 8.393 0 . . . . . . . 70 GLU H . 52649 1 296 . 1 . 1 71 71 GLU C C 13 176.415 0 . . . . . . . 70 GLU CO . 52649 1 297 . 1 . 1 71 71 GLU CA C 13 56.67 0 . . . . . . . 70 GLU CA . 52649 1 298 . 1 . 1 71 71 GLU CB C 13 30.225 0 . . . . . . . 70 GLU CB . 52649 1 299 . 1 . 1 71 71 GLU N N 15 123.151 0 . . . . . . . 70 GLU N . 52649 1 300 . 1 . 1 72 72 LEU H H 1 8.264 0 . . . . . . . 71 LEU H . 52649 1 301 . 1 . 1 72 72 LEU C C 13 177.649 0 . . . . . . . 71 LEU CO . 52649 1 302 . 1 . 1 72 72 LEU CA C 13 55.348 0 . . . . . . . 71 LEU CA . 52649 1 303 . 1 . 1 72 72 LEU CB C 13 42.656 0 . . . . . . . 71 LEU CB . 52649 1 304 . 1 . 1 72 72 LEU N N 15 122.839 0 . . . . . . . 71 LEU N . 52649 1 305 . 1 . 1 73 73 THR H H 1 8.061 0 . . . . . . . 72 THR H . 52649 1 306 . 1 . 1 73 73 THR C C 13 174.639 0 . . . . . . . 72 THR CO . 52649 1 307 . 1 . 1 73 73 THR CA C 13 61.875 0 . . . . . . . 72 THR CA . 52649 1 308 . 1 . 1 73 73 THR CB C 13 69.747 0 . . . . . . . 72 THR CB . 52649 1 309 . 1 . 1 73 73 THR N N 15 114.555 0 . . . . . . . 72 THR N . 52649 1 310 . 1 . 1 74 74 LYS H H 1 8.325 0 . . . . . . . 73 LYS H . 52649 1 311 . 1 . 1 74 74 LYS C C 13 176.359035 0 . . . . . . . 73 LYS CO . 52649 1 312 . 1 . 1 74 74 LYS CA C 13 56.68748114 0 . . . . . . . 73 LYS CA . 52649 1 313 . 1 . 1 74 74 LYS CB C 13 32.953 0 . . . . . . . 73 LYS CB . 52649 1 314 . 1 . 1 74 74 LYS N N 15 123.464 0 . . . . . . . 73 LYS N . 52649 1 315 . 1 . 1 75 75 ASP H H 1 8.295 0 . . . . . . . 74 ASP H . 52649 1 316 . 1 . 1 75 75 ASP C C 13 175.7232489 0 . . . . . . . 74 ASP CO . 52649 1 317 . 1 . 1 75 75 ASP CA C 13 54.498 0 . . . . . . . 74 ASP CA . 52649 1 318 . 1 . 1 75 75 ASP CB C 13 41.182 0 . . . . . . . 74 ASP CB . 52649 1 319 . 1 . 1 75 75 ASP N N 15 121.041 0 . . . . . . . 74 ASP N . 52649 1 320 . 1 . 1 76 76 ALA H H 1 8.104 0 . . . . . . . 75 ALA H . 52649 1 321 . 1 . 1 76 76 ALA C C 13 177.456 0 . . . . . . . 75 ALA CO . 52649 1 322 . 1 . 1 76 76 ALA CA C 13 52.388 0 . . . . . . . 75 ALA CA . 52649 1 323 . 1 . 1 76 76 ALA CB C 13 19.339 0 . . . . . . . 75 ALA CB . 52649 1 324 . 1 . 1 76 76 ALA N N 15 123.971 0 . . . . . . . 75 ALA N . 52649 1 325 . 1 . 1 77 77 GLN H H 1 8.304 0 . . . . . . . 76 GLN H . 52649 1 326 . 1 . 1 77 77 GLN C C 13 174.126383 0 . . . . . . . 76 GLN CO . 52649 1 327 . 1 . 1 77 77 GLN CA C 13 53.603 0 . . . . . . . 76 GLN CA . 52649 1 328 . 1 . 1 77 77 GLN CB C 13 28.978 0 . . . . . . . 76 GLN CB . 52649 1 329 . 1 . 1 77 77 GLN N N 15 120.612 0 . . . . . . . 76 GLN N . 52649 1 330 . 1 . 1 78 78 PRO C C 13 177.0676839 0 . . . . . . . 77 PRO CO . 52649 1 331 . 1 . 1 78 78 PRO CB C 13 32.13 0 . . . . . . . 77 PRO CB . 52649 1 332 . 1 . 1 78 78 PRO CA C 13 63.372 0 . . . . . . . 77 PRO CA . 52649 1 333 . 1 . 1 79 79 SER H H 1 8.471 0 . . . . . . . 78 SER H . 52649 1 334 . 1 . 1 79 79 SER C C 13 174.61 0 . . . . . . . 78 SER CO . 52649 1 335 . 1 . 1 79 79 SER CA C 13 58.418 0 . . . . . . . 78 SER CA . 52649 1 336 . 1 . 1 79 79 SER CB C 13 64.0844285 0 . . . . . . . 78 SER CB . 52649 1 337 . 1 . 1 79 79 SER N N 15 116.314 0 . . . . . . . 78 SER N . 52649 1 338 . 1 . 1 80 80 ALA H H 1 8.415 0 . . . . . . . 79 ALA H . 52649 1 339 . 1 . 1 80 80 ALA C C 13 178.044073 0 . . . . . . . 79 ALA CO . 52649 1 340 . 1 . 1 80 80 ALA CA C 13 52.907 0 . . . . . . . 79 ALA CA . 52649 1 341 . 1 . 1 80 80 ALA CB C 13 19.152 0 . . . . . . . 79 ALA CB . 52649 1 342 . 1 . 1 80 80 ALA N N 15 125.925 0 . . . . . . . 79 ALA N . 52649 1 343 . 1 . 1 81 81 MET H H 1 8.268 0 . . . . . . . 80 MET H . 52649 1 344 . 1 . 1 81 81 MET C C 13 176.251 0 . . . . . . . 80 MET CO . 52649 1 345 . 1 . 1 81 81 MET CA C 13 55.811 0 . . . . . . . 80 MET CA . 52649 1 346 . 1 . 1 81 81 MET CB C 13 32.854 0 . . . . . . . 80 MET CB . 52649 1 347 . 1 . 1 81 81 MET N N 15 118.658 0 . . . . . . . 80 MET N . 52649 1 348 . 1 . 1 82 82 ASP H H 1 8.196 0 . . . . . . . 81 ASP H . 52649 1 349 . 1 . 1 82 82 ASP C C 13 176.393 0 . . . . . . . 81 ASP CO . 52649 1 350 . 1 . 1 82 82 ASP CA C 13 54.457 0 . . . . . . . 81 ASP CA . 52649 1 351 . 1 . 1 82 82 ASP CB C 13 41.216 0 . . . . . . . 81 ASP CB . 52649 1 352 . 1 . 1 82 82 ASP N N 15 121.159 0 . . . . . . . 81 ASP N . 52649 1 353 . 1 . 1 83 83 ALA H H 1 8.193342 0 . . . . . . . 82 ALA H . 52649 1 354 . 1 . 1 83 83 ALA C C 13 177.948 0 . . . . . . . 82 ALA CO . 52649 1 355 . 1 . 1 83 83 ALA CA C 13 53.022 0 . . . . . . . 82 ALA CA . 52649 1 356 . 1 . 1 83 83 ALA CB C 13 19.047 0 . . . . . . . 82 ALA CB . 52649 1 357 . 1 . 1 83 83 ALA N N 15 124.557 0 . . . . . . . 82 ALA N . 52649 1 358 . 1 . 1 84 84 ALA H H 1 8.234 0 . . . . . . . 83 ALA H . 52649 1 359 . 1 . 1 84 84 ALA C C 13 178.605 0 . . . . . . . 83 ALA CO . 52649 1 360 . 1 . 1 84 84 ALA CA C 13 52.987 0 . . . . . . . 83 ALA CA . 52649 1 361 . 1 . 1 84 84 ALA CB C 13 18.995 0 . . . . . . . 83 ALA CB . 52649 1 362 . 1 . 1 84 84 ALA N N 15 122.213 0 . . . . . . . 83 ALA N . 52649 1 363 . 1 . 1 85 85 GLY H H 1 8.235 0 . . . . . . . 84 GLY H . 52649 1 364 . 1 . 1 85 85 GLY C C 13 174.285 0 . . . . . . . 84 GLY CO . 52649 1 365 . 1 . 1 85 85 GLY CA C 13 45.409 0 . . . . . . . 84 GLY CA . 52649 1 366 . 1 . 1 85 85 GLY N N 15 107.797 0 . . . . . . . 84 GLY N . 52649 1 367 . 1 . 1 86 86 ALA H H 1 8.122 0 . . . . . . . 85 ALA H . 52649 1 368 . 1 . 1 86 86 ALA C C 13 178.166 0 . . . . . . . 85 ALA CO . 52649 1 369 . 1 . 1 86 86 ALA CA C 13 52.81 0 . . . . . . . 85 ALA CA . 52649 1 370 . 1 . 1 86 86 ALA CB C 13 19.296 0 . . . . . . . 85 ALA CB . 52649 1 371 . 1 . 1 86 86 ALA N N 15 123.698 0 . . . . . . . 85 ALA N . 52649 1 372 . 1 . 1 87 87 THR H H 1 8.062 0 . . . . . . . 86 THR H . 52649 1 373 . 1 . 1 87 87 THR C C 13 174.278 0 . . . . . . . 86 THR CO . 52649 1 374 . 1 . 1 87 87 THR CA C 13 61.937 0 . . . . . . . 86 THR CA . 52649 1 375 . 1 . 1 87 87 THR CB C 13 69.727 0 . . . . . . . 86 THR CB . 52649 1 376 . 1 . 1 87 87 THR N N 15 112.6619536 0 . . . . . . . 86 THR N . 52649 1 377 . 1 . 1 88 88 ALA H H 1 8.186 0 . . . . . . . 87 ALA H . 52649 1 378 . 1 . 1 88 88 ALA C C 13 177.29 0 . . . . . . . 87 ALA CO . 52649 1 379 . 1 . 1 88 88 ALA CA C 13 52.436 0 . . . . . . . 87 ALA CA . 52649 1 380 . 1 . 1 88 88 ALA CB C 13 19.2745597 0 . . . . . . . 87 ALA CB . 52649 1 381 . 1 . 1 88 88 ALA N N 15 126.394 0 . . . . . . . 87 ALA N . 52649 1 382 . 1 . 1 89 89 ARG H H 1 8.276032 0 . . . . . . . 88 ARG H . 52649 1 383 . 1 . 1 89 89 ARG C C 13 174.119 0 . . . . . . . 88 ARG CO . 52649 1 384 . 1 . 1 89 89 ARG CA C 13 53.856 0 . . . . . . . 88 ARG CA . 52649 1 385 . 1 . 1 89 89 ARG CB C 13 30.305 0 . . . . . . . 88 ARG CB . 52649 1 386 . 1 . 1 89 89 ARG N N 15 121.745 0 . . . . . . . 88 ARG N . 52649 1 387 . 1 . 1 90 90 PRO C C 13 176.637068 0 . . . . . . . 89 PRO CO . 52649 1 388 . 1 . 1 90 90 PRO CB C 13 32.269 0 . . . . . . . 89 PRO CB . 52649 1 389 . 1 . 1 90 90 PRO CA C 13 63.222 0 . . . . . . . 89 PRO CA . 52649 1 390 . 1 . 1 91 91 ALA H H 1 8.597032891 0 . . . . . . . 90 ALA H . 52649 1 391 . 1 . 1 91 91 ALA C C 13 177.8437813 0 . . . . . . . 90 ALA CO . 52649 1 392 . 1 . 1 91 91 ALA CA C 13 52.609 0 . . . . . . . 90 ALA CA . 52649 1 393 . 1 . 1 91 91 ALA CB C 13 19.209 0 . . . . . . . 90 ALA CB . 52649 1 394 . 1 . 1 91 91 ALA N N 15 124.831 0 . . . . . . . 90 ALA N . 52649 1 395 . 1 . 1 92 92 VAL H H 1 8.298 0 . . . . . . . 91 VAL H . 52649 1 396 . 1 . 1 92 92 VAL C C 13 176.171 0 . . . . . . . 91 VAL CO . 52649 1 397 . 1 . 1 92 92 VAL CA C 13 55.956 0 . . . . . . . 91 VAL CA . 52649 1 398 . 1 . 1 92 92 VAL CB C 13 31.049 0 . . . . . . . 91 VAL CB . 52649 1 399 . 1 . 1 92 92 VAL N N 15 120.377 0 . . . . . . . 91 VAL N . 52649 1 400 . 1 . 1 93 93 ARG H H 1 8.42 0 . . . . . . . 92 ARG H . 52649 1 401 . 1 . 1 93 93 ARG C C 13 176.175 0 . . . . . . . 92 ARG CO . 52649 1 402 . 1 . 1 93 93 ARG CA C 13 55.843 0 . . . . . . . 92 ARG CA . 52649 1 403 . 1 . 1 93 93 ARG CB C 13 31.047 0 . . . . . . . 92 ARG CB . 52649 1 404 . 1 . 1 93 93 ARG N N 15 125.604 0 . . . . . . . 92 ARG N . 52649 1 405 . 1 . 1 94 94 VAL H H 1 8.249 0 . . . . . . . 93 VAL H . 52649 1 406 . 1 . 1 94 94 VAL C C 13 174.5 0 . . . . . . . 93 VAL CO . 52649 1 407 . 1 . 1 94 94 VAL CA C 13 59.913 0 . . . . . . . 93 VAL CA . 52649 1 408 . 1 . 1 94 94 VAL CB C 13 32.768 0 . . . . . . . 93 VAL CB . 52649 1 409 . 1 . 1 94 94 VAL N N 15 123.364 0 . . . . . . . 93 VAL N . 52649 1 410 . 1 . 1 95 95 PRO C C 13 176.87 0 . . . . . . . 94 PRO CO . 52649 1 411 . 1 . 1 95 95 PRO CB C 13 32.29 0 . . . . . . . 94 PRO CA . 52649 1 412 . 1 . 1 95 95 PRO CA C 13 63.367 0 . . . . . . . 94 PRO CA . 52649 1 413 . 1 . 1 96 96 GLN H H 1 8.468 0 . . . . . . . 95 GLN H . 52649 1 414 . 1 . 1 96 96 GLN C C 13 176.085 0 . . . . . . . 95 GLN CO . 52649 1 415 . 1 . 1 96 96 GLN CA C 13 56.015 0 . . . . . . . 95 GLN CA . 52649 1 416 . 1 . 1 96 96 GLN CB C 13 29.481 0 . . . . . . . 95 GLN CB . 52649 1 417 . 1 . 1 96 96 GLN N N 15 120.729 0 . . . . . . . 95 GLN N . 52649 1 418 . 1 . 1 97 97 GLN H H 1 8.438502761 0 . . . . . . . 96 GLN H . 52649 1 419 . 1 . 1 97 97 GLN C C 13 175.85 0 . . . . . . . 96 GLN CO . 52649 1 420 . 1 . 1 97 97 GLN CB C 13 29.108 0 . . . . . . . 96 GLN CB . 52649 1 421 . 1 . 1 97 97 GLN CA C 13 56.015 0 . . . . . . . 96 GLN CA . 52649 1 422 . 1 . 1 97 97 GLN N N 15 121.706 0 . . . . . . . 96 GLN N . 52649 1 423 . 1 . 1 98 98 GLN H H 1 8.417 0 . . . . . . . 97 GLN H . 52649 1 424 . 1 . 1 98 98 GLN C C 13 175.488 0 . . . . . . . 97 GLN CO . 52649 1 425 . 1 . 1 98 98 GLN CA C 13 55.858 0 . . . . . . . 97 GLN CA . 52649 1 426 . 1 . 1 98 98 GLN CB C 13 29.62104154 0 . . . . . . . 97 GLN CB . 52649 1 427 . 1 . 1 98 98 GLN N N 15 121.901 0 . . . . . . . 97 GLN N . 52649 1 428 . 1 . 1 99 99 ALA H H 1 8.335968894 0 . . . . . . . 98 ALA H . 52649 1 429 . 1 . 1 99 99 ALA C C 13 177.402 0 . . . . . . . 98 ALA CO . 52649 1 430 . 1 . 1 99 99 ALA CA C 13 52.557 0 . . . . . . . 98 ALA CA . 52649 1 431 . 1 . 1 99 99 ALA CB C 13 19.341 0 . . . . . . . 98 ALA CB . 52649 1 432 . 1 . 1 99 99 ALA N N 15 125.534 0 . . . . . . . 98 ALA N . 52649 1 433 . 1 . 1 100 100 ILE H H 1 8.116 0 . . . . . . . 99 ILE H . 52649 1 434 . 1 . 1 100 100 ILE C C 13 176.031 0 . . . . . . . 99 ILE CO . 52649 1 435 . 1 . 1 100 100 ILE CA C 13 60.997 0 . . . . . . . 99 ILE CA . 52649 1 436 . 1 . 1 100 100 ILE CB C 13 38.647 0 . . . . . . . 99 ILE CB . 52649 1 437 . 1 . 1 100 100 ILE N N 15 120.377 0 . . . . . . . 99 ILE N . 52649 1 438 . 1 . 1 101 101 LEU H H 1 8.271129445 0 . . . . . . . 100 LEU H . 52649 1 439 . 1 . 1 101 101 LEU C C 13 176.525 0 . . . . . . . 100 LEU CO . 52649 1 440 . 1 . 1 101 101 LEU CA C 13 54.776 0 . . . . . . . 100 LEU CA . 52649 1 441 . 1 . 1 101 101 LEU CB C 13 42.61 0 . . . . . . . 100 LEU CB . 52649 1 442 . 1 . 1 101 101 LEU N N 15 126.902 0 . . . . . . . 100 LEU N . 52649 1 443 . 1 . 1 102 102 ASP H H 1 8.263573103 0 . . . . . . . 101 ASP H . 52649 1 444 . 1 . 1 102 102 ASP C C 13 174.615657 0 . . . . . . . 101 ASP CO . 52649 1 445 . 1 . 1 102 102 ASP CA C 13 52.309 0 . . . . . . . 101 ASP CA . 52649 1 446 . 1 . 1 102 102 ASP CB C 13 40.874 0 . . . . . . . 101 ASP CB . 52649 1 447 . 1 . 1 102 102 ASP N N 15 123.13 0 . . . . . . . 101 ASP N . 52649 1 448 . 1 . 1 103 103 PRO C C 13 176.9337917 0 . . . . . . . 102 PRO CO . 52649 1 449 . 1 . 1 103 103 PRO CB C 13 32.417 0 . . . . . . . 102 PRO CB . 52649 1 450 . 1 . 1 103 103 PRO CA C 13 63.387 0 . . . . . . . 102 PRO CA . 52649 1 451 . 1 . 1 104 104 GLU H H 1 8.429063838 0 . . . . . . . 103 GLU H . 52649 1 452 . 1 . 1 104 104 GLU C C 13 176.388 0 . . . . . . . 103 GLU CO . 52649 1 453 . 1 . 1 104 104 GLU CA C 13 56.41769414 0 . . . . . . . 103 GLU CA . 52649 1 454 . 1 . 1 104 104 GLU CB C 13 30.04 0 . . . . . . . 103 GLU CB . 52649 1 455 . 1 . 1 104 104 GLU N N 15 119.8392018 0 . . . . . . . 103 GLU N . 52649 1 456 . 1 . 1 105 105 LEU H H 1 8.054656287 0 . . . . . . . 104 LEU H . 52649 1 457 . 1 . 1 105 105 LEU C C 13 175.156 0 . . . . . . . 104 LEU CO . 52649 1 458 . 1 . 1 105 105 LEU CA C 13 52.977 0 . . . . . . . 104 LEU CA . 52649 1 459 . 1 . 1 105 105 LEU CB C 13 41.7945513 0 . . . . . . . 104 LEU CB . 52649 1 460 . 1 . 1 105 105 LEU N N 15 124.362 0 . . . . . . . 104 LEU N . 52649 1 461 . 1 . 1 106 106 PRO C C 13 176.633 0 . . . . . . . 105 PRO CO . 52649 1 462 . 1 . 1 106 106 PRO CB C 13 32.182 0 . . . . . . . 105 PRO CB . 52649 1 463 . 1 . 1 106 106 PRO CA C 13 63.098 0 . . . . . . . 105 PRO CA . 52649 1 464 . 1 . 1 107 107 ALA H H 1 8.318 0 . . . . . . . 106 ALA H . 52649 1 465 . 1 . 1 107 107 ALA C C 13 177.836 0 . . . . . . . 106 ALA CO . 52649 1 466 . 1 . 1 107 107 ALA CA C 13 52.446 0 . . . . . . . 106 ALA CA . 52649 1 467 . 1 . 1 107 107 ALA CB C 13 19.237 0 . . . . . . . 106 ALA CB . 52649 1 468 . 1 . 1 107 107 ALA N N 15 124.089 0 . . . . . . . 106 ALA N . 52649 1 469 . 1 . 1 108 108 VAL H H 1 8.09001479 0 . . . . . . . 107 VAL H . 52649 1 470 . 1 . 1 108 108 VAL C C 13 177.895 0 . . . . . . . 107 VAL CO . 52649 1 471 . 1 . 1 108 108 VAL CA C 13 62.281 0 . . . . . . . 107 VAL CA . 52649 1 472 . 1 . 1 108 108 VAL CB C 13 32.961 0 . . . . . . . 107 VAL CB . 52649 1 473 . 1 . 1 108 108 VAL N N 15 119.654 0 . . . . . . . 107 VAL N . 52649 1 474 . 1 . 1 109 109 ARG H H 1 8.374140458 0 . . . . . . . 108 ARG H . 52649 1 475 . 1 . 1 109 109 ARG C C 13 175.817 0 . . . . . . . 108 ARG CO . 52649 1 476 . 1 . 1 109 109 ARG CA C 13 55.7191595 0 . . . . . . . 108 ARG CA . 52649 1 477 . 1 . 1 109 109 ARG CB C 13 31.0343963 0 . . . . . . . 108 ARG CB . 52649 1 478 . 1 . 1 109 109 ARG N N 15 125.026 0 . . . . . . . 108 ARG N . 52649 1 479 . 1 . 1 110 110 GLU H H 1 8.430075215 0 . . . . . . . 109 GLU H . 52649 1 480 . 1 . 1 110 110 GLU C C 13 175.5374158 0 . . . . . . . 109 GLU CO . 52649 1 481 . 1 . 1 110 110 GLU CA C 13 54.411 0 . . . . . . . 109 GLU CA . 52649 1 482 . 1 . 1 110 110 GLU CB C 13 33.024 0 . . . . . . . 109 GLU CB . 52649 1 483 . 1 . 1 110 110 GLU N N 15 123.698 0 . . . . . . . 109 GLU N . 52649 1 484 . 1 . 1 114 114 PRO C C 13 176.5210227 0 . . . . . . . 113 PRO CO . 52649 1 485 . 1 . 1 114 114 PRO CB C 13 32.136 0 . . . . . . . 113 PRO CB . 52649 1 486 . 1 . 1 114 114 PRO CA C 13 62.816 0 . . . . . . . 113 PRO CA . 52649 1 487 . 1 . 1 115 115 ALA H H 1 8.359 0 . . . . . . . 114 ALA H . 52649 1 488 . 1 . 1 115 115 ALA C C 13 177.289 0 . . . . . . . 114 ALA CO . 52649 1 489 . 1 . 1 115 115 ALA CA C 13 52.24 0 . . . . . . . 114 ALA CA . 52649 1 490 . 1 . 1 115 115 ALA CB C 13 19.377 0 . . . . . . . 114 ALA CB . 52649 1 491 . 1 . 1 115 115 ALA N N 15 124.44 0 . . . . . . . 114 ALA N . 52649 1 492 . 1 . 1 116 116 ASP H H 1 8.277094753 0 . . . . . . . 115 ASP H . 52649 1 493 . 1 . 1 116 116 ASP C C 13 175.208 0 . . . . . . . 115 ASP CO . 52649 1 494 . 1 . 1 116 116 ASP CA C 13 52.169636 0 . . . . . . . 115 ASP CA . 52649 1 495 . 1 . 1 116 116 ASP CB C 13 41.367 0 . . . . . . . 115 ASP CB . 52649 1 496 . 1 . 1 116 116 ASP N N 15 120.807 0 . . . . . . . 115 ASP N . 52649 1 497 . 1 . 1 117 117 PRO C C 13 177.837 0 . . . . . . . 116 PRO CO . 52649 1 498 . 1 . 1 117 117 PRO CB C 13 32.424 0 . . . . . . . 116 PRO CB . 52649 1 499 . 1 . 1 117 117 PRO CA C 13 64.178 0 . . . . . . . 116 PRO CA . 52649 1 500 . 1 . 1 118 118 GLU H H 1 8.408263418 0 . . . . . . . 117 GLU H . 52649 1 501 . 1 . 1 118 118 GLU C C 13 176.9404937 0 . . . . . . . 117 GLU CO . 52649 1 502 . 1 . 1 118 118 GLU CA C 13 56.8384782 0 . . . . . . . 117 GLU CA . 52649 1 503 . 1 . 1 118 118 GLU CB C 13 29.652 0 . . . . . . . 117 GLU CB . 52649 1 504 . 1 . 1 118 118 GLU N N 15 118.697 0 . . . . . . . 117 GLU N . 52649 1 505 . 1 . 1 119 119 ALA H H 1 7.915986824 0 . . . . . . . 118 ALA H . 52649 1 506 . 1 . 1 119 119 ALA C C 13 178.11 0 . . . . . . . 118 ALA CO . 52649 1 507 . 1 . 1 119 119 ALA CA C 13 53.027 0 . . . . . . . 118 ALA CA . 52649 1 508 . 1 . 1 119 119 ALA CB C 13 18.887 0 . . . . . . . 118 ALA CB . 52649 1 509 . 1 . 1 119 119 ALA N N 15 123.664 0 . . . . . . . 118 ALA N . 52649 1 510 . 1 . 1 120 120 ARG H H 1 8.041 0 . . . . . . . 119 ARG H . 52649 1 511 . 1 . 1 120 120 ARG C C 13 176.357 0 . . . . . . . 119 ARG CO . 52649 1 512 . 1 . 1 120 120 ARG CA C 13 56.309 0 . . . . . . . 119 ARG CA . 52649 1 513 . 1 . 1 120 120 ARG CB C 13 30.545 0 . . . . . . . 119 ARG CB . 52649 1 514 . 1 . 1 120 120 ARG N N 15 118.697 0 . . . . . . . 119 ARG N . 52649 1 515 . 1 . 1 121 121 LYS H H 1 8.096257126 0 . . . . . . . 120 LYS H . 52649 1 516 . 1 . 1 121 121 LYS C C 13 176.417 0 . . . . . . . 120 LYS CO . 52649 1 517 . 1 . 1 121 121 LYS CA C 13 56.539 0 . . . . . . . 120 LYS CA . 52649 1 518 . 1 . 1 121 121 LYS CB C 13 32.981 0 . . . . . . . 120 LYS CB . 52649 1 519 . 1 . 1 121 121 LYS N N 15 121.706 0 . . . . . . . 120 LYS N . 52649 1 520 . 1 . 1 122 122 VAL H H 1 8.064 0 . . . . . . . 121 VAL H . 52649 1 521 . 1 . 1 122 122 VAL C C 13 175.978 0 . . . . . . . 121 VAL CO . 52649 1 522 . 1 . 1 122 122 VAL CA C 13 62.4210512 0 . . . . . . . 121 VAL CA . 52649 1 523 . 1 . 1 122 122 VAL CB C 13 32.843 0 . . . . . . . 121 VAL CB . 52649 1 524 . 1 . 1 122 122 VAL N N 15 121.823 0 . . . . . . . 121 VAL N . 52649 1 525 . 1 . 1 123 123 VAL H H 1 8.264 0 . . . . . . . 122 VAL H . 52649 1 526 . 1 . 1 123 123 VAL C C 13 175.9278444 0 . . . . . . . 122 VAL CO . 52649 1 527 . 1 . 1 123 123 VAL CB C 13 32.859 0 . . . . . . . 122 VAL CB . 52649 1 528 . 1 . 1 123 123 VAL N N 15 125.261 0 . . . . . . . 122 VAL N . 52649 1 529 . 1 . 1 124 124 ARG H H 1 8.457 0 . . . . . . . 123 ARG H . 52649 1 530 . 1 . 1 124 124 ARG C C 13 176.3032043 0 . . . . . . . 123 ARG CO . 52649 1 531 . 1 . 1 124 124 ARG CA C 13 55.838 0 . . . . . . . 123 ARG CA . 52649 1 532 . 1 . 1 124 124 ARG CB C 13 31.0610053 0 . . . . . . . 123 ARG CB . 52649 1 533 . 1 . 1 124 124 ARG N N 15 125.69 0 . . . . . . . 123 ARG N . 52649 1 534 . 1 . 1 125 125 GLY H H 1 8.318 0 . . . . . . . 124 GLY H . 52649 1 535 . 1 . 1 125 125 GLY C C 13 171.819 0 . . . . . . . 124 GLY CO . 52649 1 536 . 1 . 1 125 125 GLY CA C 13 44.586 0 . . . . . . . 124 GLY CA . 52649 1 537 . 1 . 1 125 125 GLY N N 15 110.572 0 . . . . . . . 124 GLY N . 52649 1 538 . 1 . 1 126 126 PRO CB C 13 32.141 0 . . . . . . . 125 PRO CB . 52649 1 539 . 1 . 1 126 126 PRO C C 13 176.946 0 . . . . . . . 125 PRO C . 52649 1 540 . 1 . 1 127 127 SER H H 1 8.457 0 . . . . . . . 126 SER H . 52649 1 541 . 1 . 1 127 127 SER C C 13 174.886 0 . . . . . . . 126 SER CO . 52649 1 542 . 1 . 1 127 127 SER CA C 13 58.555 0 . . . . . . . 126 SER CA . 52649 1 543 . 1 . 1 127 127 SER CB C 13 63.788 0 . . . . . . . 126 SER CB . 52649 1 544 . 1 . 1 127 127 SER N N 15 116.4 0 . . . . . . . 126 SER N . 52649 1 545 . 1 . 1 129 129 ARG C C 13 176.202 0 . . . . . . . 128 ARG CO . 52649 1 546 . 1 . 1 130 130 ARG CB C 13 30.755 0 . . . . . . . 129 ARG CB . 52649 1 547 . 1 . 1 130 130 ARG CA C 13 56.546 0 . . . . . . . 129 ARG CA . 52649 1 548 . 1 . 1 130 130 ARG H H 1 8.505 0 . . . . . . . 129 ARG H . 52649 1 549 . 1 . 1 130 130 ARG N N 15 122.839 0 . . . . . . . 129 ARG N . 52649 1 550 . 1 . 1 130 130 ARG C C 13 176.852 0 . . . . . . . 129 ARG CO . 52649 1 551 . 1 . 1 131 131 GLY H H 1 8.475 0 . . . . . . . 130 GLY H . 52649 1 552 . 1 . 1 131 131 GLY C C 13 173.843 0 . . . . . . . 130 GLY CO . 52649 1 553 . 1 . 1 131 131 GLY N N 15 110.572 0 . . . . . . . 130 GLY N . 52649 1 554 . 1 . 1 133 133 ARG C C 13 176.522 0 . . . . . . . 132 ARG CO . 52649 1 555 . 1 . 1 133 133 ARG CA C 13 56.107 0 . . . . . . . 132 ARG CA . 52649 1 556 . 1 . 1 134 134 SER H H 1 8.402 0 . . . . . . . 133 SER H . 52649 1 557 . 1 . 1 134 134 SER C C 13 174.936 0 . . . . . . . 133 SER CO . 52649 1 558 . 1 . 1 134 134 SER CA C 13 58.307 0 . . . . . . . 133 SER CA . 52649 1 559 . 1 . 1 134 134 SER CB C 13 63.742 0 . . . . . . . 133 SER CB . 52649 1 560 . 1 . 1 134 134 SER N N 15 117.369 0 . . . . . . . 133 SER N . 52649 1 561 . 1 . 1 135 135 THR H H 1 8.244 0 . . . . . . . 134 THR H . 52649 1 562 . 1 . 1 135 135 THR C C 13 175.15 0 . . . . . . . 134 THR CO . 52649 1 563 . 1 . 1 135 135 THR CA C 13 61.935 0 . . . . . . . 134 THR CA . 52649 1 564 . 1 . 1 135 135 THR CB C 13 69.799 0 . . . . . . . 134 THR CB . 52649 1 565 . 1 . 1 135 135 THR N N 15 115.492 0 . . . . . . . 134 THR N . 52649 1 566 . 1 . 1 136 136 GLY H H 1 8.401329945 0 . . . . . . . 135 GLY H . 52649 1 567 . 1 . 1 136 136 GLY C C 13 173.7870421 0 . . . . . . . 135 GLY CO . 52649 1 568 . 1 . 1 136 136 GLY CA C 13 45.177 0 . . . . . . . 135 GLY CA . 52649 1 569 . 1 . 1 136 136 GLY N N 15 110.767 0 . . . . . . . 135 GLY N . 52649 1 570 . 1 . 1 137 137 GLN H H 1 8.221059643 0 . . . . . . . 136 GLN H . 52649 1 571 . 1 . 1 137 137 GLN C C 13 174.116 0 . . . . . . . 136 GLN CO . 52649 1 572 . 1 . 1 137 137 GLN CA C 13 53.743 0 . . . . . . . 136 GLN CA . 52649 1 573 . 1 . 1 137 137 GLN CB C 13 28.983 0 . . . . . . . 136 GLN CB . 52649 1 574 . 1 . 1 137 137 GLN N N 15 120.963 0 . . . . . . . 136 GLN N . 52649 1 575 . 1 . 1 140 140 ALA H H 1 8.337 0 . . . . . . . 139 ALA H . 52649 1 576 . 1 . 1 140 140 ALA C C 13 175.502 0 . . . . . . . 139 ALA C . 52649 1 577 . 1 . 1 140 140 ALA CA C 13 50.484 0 . . . . . . . 139 ALA CA . 52649 1 578 . 1 . 1 140 140 ALA CB C 13 18.206 0 . . . . . . . 139 ALA CB . 52649 1 579 . 1 . 1 140 140 ALA N N 15 126.667 0 . . . . . . . 139 ALA N . 52649 1 580 . 1 . 1 141 141 PRO C C 13 177.071 0 . . . . . . . 140 PRO CO . 52649 1 581 . 1 . 1 141 141 PRO CB C 13 32.332 0 . . . . . . . 140 PRO CB . 52649 1 582 . 1 . 1 141 141 PRO CA C 13 63.074 0 . . . . . . . 140 PRO CA . 52649 1 583 . 1 . 1 142 142 ARG H H 1 8.517 0 . . . . . . . 141 ARG H . 52649 1 584 . 1 . 1 142 142 ARG C C 13 177.069 0 . . . . . . . 141 ARG CO . 52649 1 585 . 1 . 1 142 142 ARG CA C 13 56.53489015 0 . . . . . . . 141 ARG CA . 52649 1 586 . 1 . 1 142 142 ARG CB C 13 30.632 0 . . . . . . . 141 ARG CB . 52649 1 587 . 1 . 1 142 142 ARG N N 15 121.823 0 . . . . . . . 141 ARG N . 52649 1 588 . 1 . 1 143 143 GLY H H 1 8.48759815 0 . . . . . . . 142 GLY H . 52649 1 589 . 1 . 1 143 143 GLY C C 13 174.173 0 . . . . . . . 142 GLY CO . 52649 1 590 . 1 . 1 143 143 GLY CA C 13 45.23 0 . . . . . . . 142 GLY CA . 52649 1 591 . 1 . 1 143 143 GLY N N 15 110.493 0 . . . . . . . 142 GLY N . 52649 1 592 . 1 . 1 144 144 SER H H 1 8.234926589 0 . . . . . . . 143 SER H . 52649 1 593 . 1 . 1 144 144 SER C C 13 174.394 0 . . . . . . . 143 SER CO . 52649 1 594 . 1 . 1 144 144 SER CA C 13 58.416 0 . . . . . . . 143 SER CA . 52649 1 595 . 1 . 1 144 144 SER CB C 13 63.997 0 . . . . . . . 143 SER CB . 52649 1 596 . 1 . 1 144 144 SER N N 15 115.689 0 . . . . . . . 143 SER N . 52649 1 597 . 1 . 1 145 145 ARG H H 1 8.334 0 . . . . . . . 144 ARG H . 52649 1 598 . 1 . 1 145 145 ARG C C 13 175.9750092 0 . . . . . . . 144 ARG CO . 52649 1 599 . 1 . 1 145 145 ARG CA C 13 55.69 0 . . . . . . . 144 ARG CA . 52649 1 600 . 1 . 1 145 145 ARG CB C 13 31.032 0 . . . . . . . 144 ARG CB . 52649 1 601 . 1 . 1 145 145 ARG N N 15 122.839 0 . . . . . . . 144 ARG N . 52649 1 602 . 1 . 1 146 146 LYS H H 1 8.439043657 0 . . . . . . . 145 LYS H . 52649 1 603 . 1 . 1 146 146 LYS C C 13 175.539 0 . . . . . . . 145 LYS CO . 52649 1 604 . 1 . 1 146 146 LYS CA C 13 56.408 0 . . . . . . . 145 LYS CA . 52649 1 605 . 1 . 1 146 146 LYS CB C 13 33.159 0 . . . . . . . 145 LYS CB . 52649 1 606 . 1 . 1 146 146 LYS N N 15 124.048 0 . . . . . . . 145 LYS N . 52649 1 607 . 1 . 1 147 147 GLU H H 1 8.026922395 0 . . . . . . . 146 GLU H . 52649 1 608 . 1 . 1 147 147 GLU C C 13 176.305 0 . . . . . . . 146 GLU CO . 52649 1 609 . 1 . 1 147 147 GLU CA C 13 57.955 0 . . . . . . . 146 GLU CA . 52649 1 610 . 1 . 1 147 147 GLU CB C 13 31.129 0 . . . . . . . 146 GLU CB . 52649 1 611 . 1 . 1 147 147 GLU N N 15 127.761 0 . . . . . . . 146 GLU N . 52649 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 52649 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name CBCANH _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '3D CBCANH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _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 text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HN #INAME 2 N #INAME 3 C #SPECTRUM CBCANH HN N C 1 8.23024228 109.5253028 44.4408047 1 U 1 1 e 0 0 0 0 0 2 8.296757458 120.4489266 40.91076721 1 U 1 1 e 0 0 0 0 0 3 8.002588851 128.0712733 57.85502349 1 U 1 1 e 0 0 0 0 0 4 8.002315001 128.0684851 55.94096079 1 U 1 1 e 0 0 0 0 0 5 8.002872751 128.0316586 33.72582334 1 U 1 1 e 0 0 0 0 0 6 8.174525331 108.5323274 44.05530175 1 U 1 1 e 0 0 0 0 0 7 8.326312824 121.4157455 31.14539585 1 U 1 1 e 0 0 0 0 0 8 8.266482987 110.6908645 44.26169907 1 U 1 1 e 0 0 0 0 0 9 8.326982211 118.945486 55.79389168 1 U 1 1 e 0 0 0 0 0 10 8.338001095 126.0805399 19.31466182 1 U 1 1 e 0 0 0 0 0 11 8.093933708 120.2715574 32.5698538 1 U 1 1 e 0 0 0 0 0 12 8.089557346 120.3100215 19.16302075 1 U 1 1 e 0 0 0 0 0 13 8.091207399 120.3004781 52.61908867 1 U 1 1 e 0 0 0 0 0 14 8.092034879 120.230354 62.14790071 1 U 1 1 e 0 0 0 0 0 15 8.359428583 123.4366987 56.09494681 1 U 1 1 e 0 0 0 0 0 16 8.306153141 120.6546579 51.96118218 1 U 1 1 e 0 0 0 0 0 17 8.642772901 124.25406 30.55760989 1 U 1 1 e 0 0 0 0 0 18 8.642548364 124.2521571 56.31155286 1 U 1 1 e 0 0 0 0 0 19 8.643634966 124.2380848 41.61463727 1 U 1 1 e 0 0 0 0 0 20 8.643260787 124.238214 51.76860329 1 U 1 1 e 0 0 0 0 0 21 8.403650578 120.2831921 56.07486903 1 U 1 1 e 0 0 0 0 0 22 8.39899389 119.1585885 56.69866504 1 U 1 1 e 0 0 0 0 0 23 8.398114505 119.1585885 63.9218398 1 U 1 1 e 0 0 0 0 0 24 8.398114356 119.1585885 30.18070955 1 U 1 1 e 0 0 0 0 0 25 8.402040982 119.1585885 32.33763306 1 U 1 1 e 0 0 0 0 0 26 7.961589846 120.2418109 56.12360047 1 U 1 1 e 0 0 0 0 0 27 7.961461965 120.2374723 30.49926196 1 U 1 1 e 0 0 0 0 0 28 8.206861164 122.0623094 56.23818402 1 U 1 1 e 0 0 0 0 0 29 8.204389781 122.0349045 56.14068971 1 U 1 1 e 0 0 0 0 0 30 8.204242786 122.0319608 30.77323499 1 U 1 1 e 0 0 0 0 0 31 8.257344462 115.5770037 61.79524484 1 U 1 1 e 0 0 0 0 0 32 8.258746114 115.6032865 56.05801691 1 U 1 1 e 0 0 0 0 0 33 8.259260933 115.6028188 30.8657614 1 U 1 1 e 0 0 0 0 0 34 8.257431857 115.5772408 69.76079943 1 U 1 1 e 0 0 0 0 0 35 8.152196863 116.6151718 69.87309588 1 U 1 1 e 0 0 0 0 0 36 8.15271065 116.5938111 69.80220214 1 U 1 1 e 0 0 0 0 0 37 8.152601054 116.6115727 61.59840278 1 U 1 1 e 0 0 0 0 0 38 8.324514024 128.2092499 18.14593952 1 U 1 1 e 0 0 0 0 0 39 8.325067027 128.222434 69.83562854 1 U 1 1 e 0 0 0 0 0 40 8.324643671 128.2119834 50.59332622 1 U 1 1 e 0 0 0 0 0 41 8.324887981 128.2190121 61.59985563 1 U 1 1 e 0 0 0 0 0 42 8.404410156 121.4894967 55.89715395 1 U 1 1 e 0 0 0 0 0 43 8.40485948 121.4694929 63.06612542 1 U 1 1 e 0 0 0 0 0 44 8.405114947 121.4709595 32.39524257 1 U 1 1 e 0 0 0 0 0 45 8.40613483 121.4834174 30.62372431 1 U 1 1 e 0 0 0 0 0 46 8.303309481 125.5184643 30.81396524 1 U 1 1 e 0 0 0 0 0 47 8.303107486 125.579033 52.25844589 1 U 1 1 e 0 0 0 0 0 48 8.302951252 125.5479843 19.42292883 1 U 1 1 e 0 0 0 0 0 49 8.302567041 125.5361909 56.096603 1 U 1 1 e 0 0 0 0 0 50 8.327928362 121.4598413 19.39645686 1 U 1 1 e 0 0 0 0 0 51 8.328663199 121.4906735 56.08734296 1 U 1 1 e 0 0 0 0 0 52 8.328067325 121.4685406 33.19370984 1 U 1 1 e 0 0 0 0 0 53 8.327782507 121.4598747 52.18584272 1 U 1 1 e 0 0 0 0 0 54 8.385652193 124.4636371 54.13715597 1 U 1 1 e 0 0 0 0 0 55 8.387557007 124.4671222 56.28402146 1 U 1 1 e 0 0 0 0 0 56 8.386185941 124.4437868 32.63034085 1 U 1 1 e 0 0 0 0 0 57 8.420100571 116.4785185 63.87793576 1 U 1 1 e 0 0 0 0 0 58 8.419595437 116.513317 32.1575078 1 U 1 1 e 0 0 0 0 0 59 8.419403041 116.5134783 58.20071552 1 U 1 1 e 0 0 0 0 0 60 8.373017257 126.4734759 19.31881481 1 U 1 1 e 0 0 0 0 0 61 8.373293548 126.4881896 63.80944375 1 U 1 1 e 0 0 0 0 0 62 8.373149643 126.4785882 52.37463773 1 U 1 1 e 0 0 0 0 0 63 8.373578145 126.4903148 58.29264419 1 U 1 1 e 0 0 0 0 0 64 8.27919384 121.077276 33.08485664 1 U 1 1 e 0 0 0 0 0 65 8.277892726 120.9326176 19.31354659 1 U 1 1 e 0 0 0 0 0 66 8.278663977 121.0798185 56.19542977 1 U 1 1 e 0 0 0 0 0 67 8.339082402 123.0832857 55.68461612 1 U 1 1 e 0 0 0 0 0 68 8.334718629 122.9888899 31.02538302 1 U 1 1 e 0 0 0 0 0 69 8.336083643 122.9888899 33.34647865 1 U 1 1 e 0 0 0 0 0 70 8.414507421 127.471514 50.42884095 1 U 1 1 e 0 0 0 0 0 71 8.414350626 127.476983 55.80200847 1 U 1 1 e 0 0 0 0 0 72 8.417196892 127.4805242 18.11526456 1 U 1 1 e 0 0 0 0 0 73 8.414481719 127.4785121 31.17373437 1 U 1 1 e 0 0 0 0 0 74 8.232435557 114.8481121 63.4454411 1 U 1 1 e 0 0 0 0 0 75 8.234497977 114.8678956 61.75866181 1 U 1 1 e 0 0 0 0 0 76 8.233483996 114.8473248 69.86264721 1 U 1 1 e 0 0 0 0 0 77 8.2334234 114.8629574 32.10106345 1 U 1 1 e 0 0 0 0 0 78 8.417196892 123.7690217 61.94767679 1 U 1 1 e 0 0 0 0 0 79 8.417196892 123.7690217 53.58748409 1 U 1 1 e 0 0 0 0 0 80 8.419962439 123.8310132 29.10883094 1 U 1 1 e 0 0 0 0 0 81 8.416570572 123.8443309 69.71197924 1 U 1 1 e 0 0 0 0 0 82 8.463886244 115.9373436 63.73373827 1 U 1 1 e 0 0 0 0 0 83 8.463903717 115.8377436 58.58731408 1 U 1 1 e 0 0 0 0 0 84 8.461885139 123.226622 56.17244525 1 U 1 1 e 0 0 0 0 0 85 8.461661543 123.2356867 30.77669917 1 U 1 1 e 0 0 0 0 0 86 8.461848421 123.224882 58.655959 1 U 1 1 e 0 0 0 0 0 87 8.461894286 123.2170471 63.61406654 1 U 1 1 e 0 0 0 0 0 88 8.169647049 115.3433913 62.01222823 1 U 1 1 e 0 0 0 0 0 89 8.169433591 115.3398318 30.81156899 1 U 1 1 e 0 0 0 0 0 90 8.169467797 115.344298 69.73564664 1 U 1 1 e 0 0 0 0 0 91 8.169758482 115.3369859 56.08847198 1 U 1 1 e 0 0 0 0 0 92 8.34206749 123.7690217 62.06277427 1 U 1 1 e 0 0 0 0 0 93 8.344476525 123.6858478 30.81327832 1 U 1 1 e 0 0 0 0 0 94 8.34786216 123.7690217 56.00959599 1 U 1 1 e 0 0 0 0 0 95 8.334702159 125.2753417 55.92997856 1 U 1 1 e 0 0 0 0 0 96 8.336762324 125.4994656 19.19558461 1 U 1 1 e 0 0 0 0 0 97 8.335072433 125.4706839 52.46934433 1 U 1 1 e 0 0 0 0 0 98 8.33710208 125.6538043 29.77759601 1 U 1 1 e 0 0 0 0 0 99 8.339009079 118.4453483 19.09182125 1 U 1 1 e 0 0 0 0 0 100 8.339034624 118.4424027 52.51050998 1 U 1 1 e 0 0 0 0 0 101 8.340928687 118.4947814 55.93146335 1 U 1 1 e 0 0 0 0 0 102 8.338136386 118.4378879 30.04812795 1 U 1 1 e 0 0 0 0 0 103 8.299824291 125.3719721 52.60475687 1 U 1 1 e 0 0 0 0 0 104 8.299824291 125.3719721 56.07043326 1 U 1 1 e 0 0 0 0 0 105 8.302322866 125.2659605 30.09800053 1 U 1 1 e 0 0 0 0 0 106 8.301437942 125.2723721 19.41026349 1 U 1 1 e 0 0 0 0 0 107 8.519277307 120.2048728 30.27347462 1 U 1 1 e 0 0 0 0 0 108 8.519473151 120.2123013 52.57959017 1 U 1 1 e 0 0 0 0 0 109 8.519108685 120.2018728 56.72728436 1 U 1 1 e 0 0 0 0 0 110 8.519671745 120.2138243 19.27198914 1 U 1 1 e 0 0 0 0 0 111 8.367175766 116.6195851 56.52978591 1 U 1 1 e 0 0 0 0 0 112 8.366768888 116.6205528 30.26685786 1 U 1 1 e 0 0 0 0 0 113 8.367219507 116.610925 58.48507746 1 U 1 1 e 0 0 0 0 0 114 8.366964061 116.6127722 63.70663841 1 U 1 1 e 0 0 0 0 0 115 8.353335978 120.6259959 58.37605563 1 U 1 1 e 0 0 0 0 0 116 8.353288724 120.6304619 63.61426229 1 U 1 1 e 0 0 0 0 0 117 8.353978748 120.6330451 58.54088969 1 U 1 1 e 0 0 0 0 0 118 8.35290621 120.6260737 28.36199484 1 U 1 1 e 0 0 0 0 0 119 8.292265449 110.8832802 44.72348391 1 U 1 1 e 0 0 0 0 0 120 8.292490655 110.8726085 58.2228898 1 U 1 1 e 0 0 0 0 0 121 8.292158551 110.8793815 28.2713358 1 U 1 1 e 0 0 0 0 0 122 8.535488853 120.6141675 29.14227137 1 U 1 1 e 0 0 0 0 0 123 8.535851996 120.6101358 32.35716445 1 U 1 1 e 0 0 0 0 0 124 8.535951493 120.6178527 63.34509283 1 U 1 1 e 0 0 0 0 0 125 8.535611197 120.6174408 55.85197397 1 U 1 1 e 0 0 0 0 0 126 8.398464121 122.3747541 28.86333913 1 U 1 1 e 0 0 0 0 0 127 8.39893813 122.3784963 30.97600598 1 U 1 1 e 0 0 0 0 0 128 8.395687623 122.3746551 55.95723762 1 U 1 1 e 0 0 0 0 0 129 8.452974675 110.1219046 56.24964246 1 U 1 1 e 0 0 0 0 0 130 8.452630116 110.1151456 45.19805602 1 U 1 1 e 0 0 0 0 0 131 8.185327759 123.8372292 52.58838309 1 U 1 1 e 0 0 0 0 0 132 8.186348127 123.8369293 19.38429215 1 U 1 1 e 0 0 0 0 0 133 8.186539235 123.854916 45.1969767 1 U 1 1 e 0 0 0 0 0 134 8.381779957 119.9434866 30.70245604 1 U 1 1 e 0 0 0 0 0 135 8.381517892 119.9566203 56.23652838 1 U 1 1 e 0 0 0 0 0 136 8.381884092 119.9309301 52.56415478 1 U 1 1 e 0 0 0 0 0 137 8.381667484 119.9281015 19.29754147 1 U 1 1 e 0 0 0 0 0 138 8.268722555 116.7639746 58.44234464 1 U 1 1 e 0 0 0 0 0 139 8.26868021 116.7760484 55.97315253 1 U 1 1 e 0 0 0 0 0 140 8.269207787 116.7699635 30.6998565 1 U 1 1 e 0 0 0 0 0 141 8.268651473 116.7641847 63.80209013 1 U 1 1 e 0 0 0 0 0 142 8.367226192 123.0847022 58.61993788 1 U 1 1 e 0 0 0 0 0 143 8.367697382 123.0770727 56.13178793 1 U 1 1 e 0 0 0 0 0 144 8.366671139 123.0863305 30.81920047 1 U 1 1 e 0 0 0 0 0 145 8.36719238 123.0743262 63.77382187 1 U 1 1 e 0 0 0 0 0 146 8.344717832 122.6633855 30.86953179 1 U 1 1 e 0 0 0 0 0 147 8.347128307 122.5200981 56.2643307 1 U 1 1 e 0 0 0 0 0 148 8.346776267 122.5163243 30.77443837 1 U 1 1 e 0 0 0 0 0 149 8.347737769 122.6633855 56.14129657 1 U 1 1 e 0 0 0 0 0 150 8.394255462 125.3904501 56.46075959 1 U 1 1 e 0 0 0 0 0 151 8.394122269 125.4039197 52.59014242 1 U 1 1 e 0 0 0 0 0 152 8.39414594 125.4088754 19.18614067 1 U 1 1 e 0 0 0 0 0 153 8.394322889 125.4091059 30.89632533 1 U 1 1 e 0 0 0 0 0 154 8.4042416 120.2611228 56.9141167 1 U 1 1 e 0 0 0 0 0 155 8.403964324 120.2557949 52.4023993 1 U 1 1 e 0 0 0 0 0 156 8.404026621 120.2538741 19.23653999 1 U 1 1 e 0 0 0 0 0 157 8.404333704 120.2583163 30.38201606 1 U 1 1 e 0 0 0 0 0 158 8.32296358 120.8187929 30.8066395 1 U 1 1 e 0 0 0 0 0 159 8.325967221 120.7617302 30.50663797 1 U 1 1 e 0 0 0 0 0 160 8.35447711 121.4612245 41.23237035 1 U 1 1 e 0 0 0 0 0 161 8.354317142 121.4597549 56.43632101 1 U 1 1 e 0 0 0 0 0 162 8.354795633 121.4249149 54.60320843 1 U 1 1 e 0 0 0 0 0 163 8.355031593 121.4804244 30.8567235 1 U 1 1 e 0 0 0 0 0 164 8.318772169 109.1712401 41.01097347 1 U 1 1 e 0 0 0 0 0 165 8.318649746 109.1720334 54.57150893 1 U 1 1 e 0 0 0 0 0 166 8.318923083 109.1635046 45.44327369 1 U 1 1 e 0 0 0 0 0 167 8.247608795 120.5939897 54.37541475 1 U 1 1 e 0 0 0 0 0 168 8.247127558 120.5943651 45.49535365 1 U 1 1 e 0 0 0 0 0 169 8.24666961 120.6047484 41.31642984 1 U 1 1 e 0 0 0 0 0 170 8.222456789 114.2820659 41.3909892 1 U 1 1 e 0 0 0 0 0 171 8.222503461 114.2775447 69.50963844 1 U 1 1 e 0 0 0 0 0 172 8.222537824 114.2766597 61.78070785 1 U 1 1 e 0 0 0 0 0 173 8.222242488 114.2826092 54.38963364 1 U 1 1 e 0 0 0 0 0 174 8.203126347 116.4306743 62.35956137 1 U 1 1 e 0 0 0 0 0 175 8.203013037 116.4021464 61.77839196 1 U 1 1 e 0 0 0 0 0 176 8.203188706 116.4311878 69.63777101 1 U 1 1 e 0 0 0 0 0 177 8.386521614 123.6417077 62.53396817 1 U 1 1 e 0 0 0 0 0 178 8.386644365 123.6332218 56.37926916 1 U 1 1 e 0 0 0 0 0 179 8.386118518 123.6474968 69.59823921 1 U 1 1 e 0 0 0 0 0 180 8.386695699 123.6332269 30.39660855 1 U 1 1 e 0 0 0 0 0 181 8.33449309 124.2323026 30.09291717 1 U 1 1 e 0 0 0 0 0 182 8.334960336 124.2395216 32.38917408 1 U 1 1 e 0 0 0 0 0 183 8.335826193 124.2391719 54.12163031 1 U 1 1 e 0 0 0 0 0 184 8.335120891 124.2390588 56.6590551 1 U 1 1 e 0 0 0 0 0 185 8.46650885 121.9968542 32.49048819 1 U 1 1 e 0 0 0 0 0 186 8.465731204 122.0109416 55.77519807 1 U 1 1 e 0 0 0 0 0 187 8.465731204 122.0109416 63.11966643 1 U 1 1 e 0 0 0 0 0 188 8.466656833 122.0180743 30.7968993 1 U 1 1 e 0 0 0 0 0 189 8.36768428 126.9499917 31.07947829 1 U 1 1 e 0 0 0 0 0 190 8.36866258 126.8944975 18.19339721 1 U 1 1 e 0 0 0 0 0 191 8.36866258 126.8944975 55.85333071 1 U 1 1 e 0 0 0 0 0 192 8.36866258 126.8944975 50.38404576 1 U 1 1 e 0 0 0 0 0 193 8.229757101 108.9731408 63.06602549 1 U 1 1 e 0 0 0 0 0 194 8.230060809 108.9764437 44.45597848 1 U 1 1 e 0 0 0 0 0 195 8.229828814 108.9751367 32.11884177 1 U 1 1 e 0 0 0 0 0 196 8.442514134 121.4210316 30.76503083 1 U 1 1 e 0 0 0 0 0 197 8.440281257 121.5640828 55.95275912 1 U 1 1 e 0 0 0 0 0 198 8.438682225 121.5520647 63.21638561 1 U 1 1 e 0 0 0 0 0 199 8.086925568 121.4468495 30.775828 1 U 1 1 e 0 0 0 0 0 200 8.088866723 121.4750604 32.98044214 1 U 1 1 e 0 0 0 0 0 201 8.091323653 121.4249149 61.94767679 1 U 1 1 e 0 0 0 0 0 202 8.501404125 124.4058471 62.03875795 1 U 1 1 e 0 0 0 0 0 203 8.501883594 124.418014 29.86864617 1 U 1 1 e 0 0 0 0 0 204 8.501772052 124.419841 53.80410796 1 U 1 1 e 0 0 0 0 0 205 8.405547378 124.6901764 19.18316417 1 U 1 1 e 0 0 0 0 0 206 8.4057707 124.6857358 32.12126031 1 U 1 1 e 0 0 0 0 0 207 8.405750921 124.6916572 52.28161991 1 U 1 1 e 0 0 0 0 0 208 8.40546717 124.6880668 63.06161998 1 U 1 1 e 0 0 0 0 0 209 8.091444906 119.7043757 52.32959874 1 U 1 1 e 0 0 0 0 0 210 8.091676641 119.6990768 62.15695606 1 U 1 1 e 0 0 0 0 0 211 8.091658429 119.6983015 32.83244085 1 U 1 1 e 0 0 0 0 0 212 8.091335043 119.7003752 19.18927246 1 U 1 1 e 0 0 0 0 0 213 8.421367685 125.6023906 62.16470974 1 U 1 1 e 0 0 0 0 0 214 8.41685286 125.6102441 52.81852034 1 U 1 1 e 0 0 0 0 0 215 8.420168337 125.6054423 33.06617859 1 U 1 1 e 0 0 0 0 0 216 8.419366134 125.613765 19.19105127 1 U 1 1 e 0 0 0 0 0 217 8.068257322 112.845005 69.6818993 1 U 1 1 e 0 0 0 0 0 218 8.068702385 112.8531436 19.23811162 1 U 1 1 e 0 0 0 0 0 219 8.067764295 112.8419452 62.00249101 1 U 1 1 e 0 0 0 0 0 220 8.068209136 112.8475767 52.79983121 1 U 1 1 e 0 0 0 0 0 221 8.395315921 123.0447978 30.19744831 1 U 1 1 e 0 0 0 0 0 222 8.394871181 123.0461557 62.16651117 1 U 1 1 e 0 0 0 0 0 223 8.395081836 123.0528091 56.61529066 1 U 1 1 e 0 0 0 0 0 224 8.39537075 123.0395207 69.56549435 1 U 1 1 e 0 0 0 0 0 225 8.264158564 122.9491226 30.18169483 1 U 1 1 e 0 0 0 0 0 226 8.264258158 123.0474984 55.09278013 1 U 1 1 e 0 0 0 0 0 227 8.264034293 122.9425052 56.97507512 1 U 1 1 e 0 0 0 0 0 228 8.264660482 122.9876528 42.64891419 1 U 1 1 e 0 0 0 0 0 229 8.062009159 114.7549212 69.73384246 1 U 1 1 e 0 0 0 0 0 230 8.062432649 114.7587638 55.17300917 1 U 1 1 e 0 0 0 0 0 231 8.062186328 114.7556777 61.82113344 1 U 1 1 e 0 0 0 0 0 232 8.062676099 114.7584348 42.38443086 1 U 1 1 e 0 0 0 0 0 233 8.324114669 123.4214598 61.90082505 1 U 1 1 e 0 0 0 0 0 234 8.324146603 123.3586524 32.96039489 1 U 1 1 e 0 0 0 0 0 235 8.323887886 123.4142506 69.65869041 1 U 1 1 e 0 0 0 0 0 236 8.32330636 123.4034153 56.61861491 1 U 1 1 e 0 0 0 0 0 237 8.296415225 120.9736634 54.34659279 1 U 1 1 e 0 0 0 0 0 238 8.296182038 120.9675842 41.16068652 1 U 1 1 e 0 0 0 0 0 239 8.295730424 120.8932381 32.7135666 1 U 1 1 e 0 0 0 0 0 240 8.10477105 123.8835717 41.17852465 1 U 1 1 e 0 0 0 0 0 241 8.10430774 123.8942672 19.34259626 1 U 1 1 e 0 0 0 0 0 242 8.104387833 123.8820092 54.6617729 1 U 1 1 e 0 0 0 0 0 243 8.104219944 123.8937765 52.29895091 1 U 1 1 e 0 0 0 0 0 244 8.306261321 120.643546 53.74374937 1 U 1 1 e 0 0 0 0 0 245 8.305696348 120.5585412 28.94528405 1 U 1 1 e 0 0 0 0 0 246 8.46944254 116.2269358 58.28191229 1 U 1 1 e 0 0 0 0 0 247 8.468547392 116.2115568 32.1337572 1 U 1 1 e 0 0 0 0 0 248 8.469720256 116.2237088 64.08044285 1 U 1 1 e 0 0 0 0 0 249 8.413592329 125.9094946 19.14392573 1 U 1 1 e 0 0 0 0 0 250 8.41262189 126.0045099 63.88083616 1 U 1 1 e 0 0 0 0 0 251 8.41337593 125.9068126 52.84131727 1 U 1 1 e 0 0 0 0 0 252 8.412425875 126.0013935 58.37927169 1 U 1 1 e 0 0 0 0 0 253 8.267970124 118.7642339 19.11651742 1 U 1 1 e 0 0 0 0 0 254 8.268841415 118.7714462 32.84375104 1 U 1 1 e 0 0 0 0 0 255 8.268219776 118.7813238 52.71210128 1 U 1 1 e 0 0 0 0 0 256 8.268880894 118.768297 55.78412116 1 U 1 1 e 0 0 0 0 0 257 8.196468971 121.2648332 41.20051704 1 U 1 1 e 0 0 0 0 0 258 8.196704745 121.2636159 54.28272717 1 U 1 1 e 0 0 0 0 0 259 8.196635621 121.2526064 56.09678399 1 U 1 1 e 0 0 0 0 0 260 8.196199671 121.2599786 32.75705804 1 U 1 1 e 0 0 0 0 0 261 8.195987909 124.4976991 41.26569529 1 U 1 1 e 0 0 0 0 0 262 8.195873339 124.5125232 19.00618671 1 U 1 1 e 0 0 0 0 0 263 8.195769835 124.5102179 52.84377247 1 U 1 1 e 0 0 0 0 0 264 8.19562732 124.5009052 54.70433626 1 U 1 1 e 0 0 0 0 0 265 8.233622328 122.4062108 53.01705182 1 U 1 1 e 0 0 0 0 0 266 8.233728344 122.4182349 52.91895961 1 U 1 1 e 0 0 0 0 0 267 8.23374199 122.4172874 18.9486465 1 U 1 1 e 0 0 0 0 0 268 8.235116816 107.7201705 18.88687522 1 U 1 1 e 0 0 0 0 0 269 8.236926589 107.7509584 52.80615767 1 U 1 1 e 0 0 0 0 0 270 8.236926589 107.7509584 45.38355666 1 U 1 1 e 0 0 0 0 0 271 8.121317489 123.593587 45.44137495 1 U 1 1 e 0 0 0 0 0 272 8.121739508 123.6059083 52.77503377 1 U 1 1 e 0 0 0 0 0 273 8.121376406 123.6217735 19.30763189 1 U 1 1 e 0 0 0 0 0 274 8.063135781 112.7399094 69.69954028 1 U 1 1 e 0 0 0 0 0 275 8.184857933 126.5227187 52.35183211 1 U 1 1 e 0 0 0 0 0 276 8.184670918 126.5249898 19.27245597 1 U 1 1 e 0 0 0 0 0 277 8.184435551 126.5093635 61.92205502 1 U 1 1 e 0 0 0 0 0 278 8.184221614 126.511619 69.63437448 1 U 1 1 e 0 0 0 0 0 279 8.275422544 121.6732202 19.19323059 1 U 1 1 e 0 0 0 0 0 280 8.27631625 121.6483639 30.24423032 1 U 1 1 e 0 0 0 0 0 281 8.274847307 121.6566771 51.96074641 1 U 1 1 e 0 0 0 0 0 282 8.276366203 121.6472815 53.94988716 1 U 1 1 e 0 0 0 0 0 283 8.598844311 124.7469092 19.17172075 1 U 1 1 e 0 0 0 0 0 284 8.5991552 124.735389 32.23651404 1 U 1 1 e 0 0 0 0 0 285 8.598916509 124.7455738 52.54373686 1 U 1 1 e 0 0 0 0 0 286 8.599185931 124.7372969 63.21736956 1 U 1 1 e 0 0 0 0 0 287 8.30368337 120.4708046 19.25589432 1 U 1 1 e 0 0 0 0 0 288 8.299274298 120.2735711 31.05325013 1 U 1 1 e 0 0 0 0 0 289 8.298631654 120.3128235 52.3552506 1 U 1 1 e 0 0 0 0 0 290 8.299153438 120.2685148 55.86315094 1 U 1 1 e 0 0 0 0 0 291 8.419296417 125.5049836 31.03728473 1 U 1 1 e 0 0 0 0 0 292 8.421255159 125.5159183 55.91035848 1 U 1 1 e 0 0 0 0 0 293 8.419260523 125.614577 30.95068166 1 U 1 1 e 0 0 0 0 0 294 8.419223832 125.6104856 55.82933257 1 U 1 1 e 0 0 0 0 0 295 8.249267325 123.4690177 30.624186 1 U 1 1 e 0 0 0 0 0 296 8.248941161 123.4657457 32.71473103 1 U 1 1 e 0 0 0 0 0 297 8.249483052 123.4639111 55.53488619 1 U 1 1 e 0 0 0 0 0 298 8.249935828 123.4641305 59.85515866 1 U 1 1 e 0 0 0 0 0 299 8.465731204 120.643546 56.00959599 1 U 1 1 e 0 0 0 0 0 300 8.465731204 120.643546 63.35406435 1 U 1 1 e 0 0 0 0 0 301 8.467511522 120.6441072 29.47205816 1 U 1 1 e 0 0 0 0 0 302 8.467754379 120.6362453 32.30177454 1 U 1 1 e 0 0 0 0 0 303 8.437997311 121.6202572 32.41353807 1 U 1 1 e 0 0 0 0 0 304 8.438150905 121.6436211 29.1139944 1 U 1 1 e 0 0 0 0 0 305 8.437728591 121.5821672 55.95680345 1 U 1 1 e 0 0 0 0 0 306 8.419639114 121.867709 29.62104154 1 U 1 1 e 0 0 0 0 0 307 8.419219337 121.8378059 55.85215921 1 U 1 1 e 0 0 0 0 0 308 8.337250259 125.6151822 19.32814807 1 U 1 1 e 0 0 0 0 0 309 8.33513032 125.6151822 29.59626832 1 U 1 1 e 0 0 0 0 0 310 8.336683657 125.5543827 55.95279179 1 U 1 1 e 0 0 0 0 0 311 8.116353454 120.4813912 19.18382302 1 U 1 1 e 0 0 0 0 0 312 8.116384902 120.470224 60.95103674 1 U 1 1 e 0 0 0 0 0 313 8.116237306 120.481806 52.41749021 1 U 1 1 e 0 0 0 0 0 314 8.116169667 120.4738124 38.64521961 1 U 1 1 e 0 0 0 0 0 315 8.272043091 126.8203377 42.5664358 1 U 1 1 e 0 0 0 0 0 316 8.272246728 126.8169123 38.44221614 1 U 1 1 e 0 0 0 0 0 317 8.272023074 126.8210582 54.69081437 1 U 1 1 e 0 0 0 0 0 318 8.272695045 126.815916 60.99060044 1 U 1 1 e 0 0 0 0 0 319 8.263843955 122.970363 40.83249292 1 U 1 1 e 0 0 0 0 0 320 8.256266474 122.9876528 42.57033003 1 U 1 1 e 0 0 0 0 0 321 8.263695389 122.9544236 54.76990906 1 U 1 1 e 0 0 0 0 0 322 8.263395212 122.9675437 52.14541467 1 U 1 1 e 0 0 0 0 0 323 8.431063838 119.862177 56.32212656 1 U 1 1 e 0 0 0 0 0 324 8.431063838 119.862177 29.99142617 1 U 1 1 e 0 0 0 0 0 325 8.430404349 119.9584181 32.37349757 1 U 1 1 e 0 0 0 0 0 326 8.431291746 119.9605406 63.38212434 1 U 1 1 e 0 0 0 0 0 327 8.049722814 124.3550485 29.99142617 1 U 1 1 e 0 0 0 0 0 328 8.049722814 124.3550485 52.96242295 1 U 1 1 e 0 0 0 0 0 329 8.053071607 124.2848066 56.46236736 1 U 1 1 e 0 0 0 0 0 330 8.049722814 124.3550485 41.78945513 1 U 1 1 e 0 0 0 0 0 331 8.321599976 124.1688135 32.17285243 1 U 1 1 e 0 0 0 0 0 332 8.316499002 124.1965214 52.46264452 1 U 1 1 e 0 0 0 0 0 333 8.316012085 124.1808245 63.06816611 1 U 1 1 e 0 0 0 0 0 334 8.316373791 124.1976552 19.2187023 1 U 1 1 e 0 0 0 0 0 335 8.088986526 119.5362213 19.2042097 1 U 1 1 e 0 0 0 0 0 336 8.09201479 119.5362213 62.23391678 1 U 1 1 e 0 0 0 0 0 337 8.090421445 119.5362213 52.48485481 1 U 1 1 e 0 0 0 0 0 338 8.090696435 119.5362213 32.96590777 1 U 1 1 e 0 0 0 0 0 339 8.372286974 125.1845705 32.98508808 1 U 1 1 e 0 0 0 0 0 340 8.375328102 125.1511791 31.03343963 1 U 1 1 e 0 0 0 0 0 341 8.3748742 125.1582707 55.61899835 1 U 1 1 e 0 0 0 0 0 342 8.374651805 125.1625101 62.25477305 1 U 1 1 e 0 0 0 0 0 343 8.438873877 123.9501058 55.93346067 1 U 1 1 e 0 0 0 0 0 344 8.437848594 123.8969223 31.07551114 1 U 1 1 e 0 0 0 0 0 345 8.439473148 123.9531607 33.0374298 1 U 1 1 e 0 0 0 0 0 346 8.359401147 124.3870932 32.11508638 1 U 1 1 e 0 0 0 0 0 347 8.35967602 124.3688309 52.23473888 1 U 1 1 e 0 0 0 0 0 348 8.359436859 124.3710244 62.78197264 1 U 1 1 e 0 0 0 0 0 349 8.359653178 124.3676966 19.32495916 1 U 1 1 e 0 0 0 0 0 350 8.278090035 120.7545606 19.22138199 1 U 1 1 e 0 0 0 0 0 351 8.278734711 120.7545606 32.85446626 1 U 1 1 e 0 0 0 0 0 352 8.278306269 120.8264893 52.11126345 1 U 1 1 e 0 0 0 0 0 353 8.278290985 120.5826351 52.20949502 1 U 1 1 e 0 0 0 0 0 354 8.40776829 118.6746796 56.83454598 1 U 1 1 e 0 0 0 0 0 355 8.407977489 118.6746796 64.08664666 1 U 1 1 e 0 0 0 0 0 356 8.411196587 118.4947814 29.6596516 1 U 1 1 e 0 0 0 0 0 357 8.407840648 118.6746796 32.39458053 1 U 1 1 e 0 0 0 0 0 358 7.917986824 123.5736795 56.9471877 1 U 1 1 e 0 0 0 0 0 359 7.915571108 123.5883397 18.89127135 1 U 1 1 e 0 0 0 0 0 360 7.917986824 123.5736795 52.96242295 1 U 1 1 e 0 0 0 0 0 361 7.915283517 123.5936174 29.7472089 1 U 1 1 e 0 0 0 0 0 362 8.042789341 118.6901236 56.24399392 1 U 1 1 e 0 0 0 0 0 363 8.049722814 118.6901236 52.88429031 1 U 1 1 e 0 0 0 0 0 364 8.046416394 118.6603958 30.52925751 1 U 1 1 e 0 0 0 0 0 365 8.046461663 118.6764018 18.89488493 1 U 1 1 e 0 0 0 0 0 366 8.097303519 121.7965909 30.23802129 1 U 1 1 e 0 0 0 0 0 367 8.097028412 121.8603325 56.38685728 1 U 1 1 e 0 0 0 0 0 368 8.098257126 121.8155994 32.96046657 1 U 1 1 e 0 0 0 0 0 369 8.065198358 121.7543 56.33439969 1 U 1 1 e 0 0 0 0 0 370 8.065625895 121.7859596 32.8379505 1 U 1 1 e 0 0 0 0 0 371 8.064672664 121.7798614 32.98893462 1 U 1 1 e 0 0 0 0 0 372 8.065615247 121.7902849 62.35231337 1 U 1 1 e 0 0 0 0 0 373 8.265613808 125.1831872 32.72495612 1 U 1 1 e 0 0 0 0 0 374 8.265278233 125.3311598 32.84723036 1 U 1 1 e 0 0 0 0 0 375 8.265609815 125.1841945 62.27957242 1 U 1 1 e 0 0 0 0 0 376 8.265644849 125.3311598 62.37240201 1 U 1 1 e 0 0 0 0 0 377 8.454091383 125.6444014 31.0610053 1 U 1 1 e 0 0 0 0 0 378 8.451864257 125.7224441 55.77519807 1 U 1 1 e 0 0 0 0 0 379 8.455295549 125.6326504 32.95840002 1 U 1 1 e 0 0 0 0 0 380 8.451864257 125.5271019 62.33834001 1 U 1 1 e 0 0 0 0 0 381 8.320128267 110.4857497 30.92901787 1 U 1 1 e 0 0 0 0 0 382 8.320128267 110.4857497 55.69706542 1 U 1 1 e 0 0 0 0 0 383 8.320128267 110.4857497 44.5240976 1 U 1 1 e 0 0 0 0 0 384 8.46433204 115.9373436 58.47689862 1 U 1 1 e 0 0 0 0 0 385 8.186149166 123.855 19.50196995 1 U 1 1 e 0 0 0 0 0 386 8.186535617 123.855 52.67300173 1 U 1 1 e 0 0 0 0 0 387 8.380637997 119.9302184 55.97991254 1 U 1 1 e 0 0 0 0 0 388 8.403329945 117.322728 58.27544261 1 U 1 1 e 0 0 0 0 0 389 8.405739167 117.2982479 55.83002011 1 U 1 1 e 0 0 0 0 0 390 8.403329945 117.322728 63.74472756 1 U 1 1 e 0 0 0 0 0 391 8.255823234 115.4638297 61.91955801 1 U 1 1 e 0 0 0 0 0 392 8.249390988 115.4638297 58.17441116 1 U 1 1 e 0 0 0 0 0 393 8.396396472 110.8764342 61.79141151 1 U 1 1 e 0 0 0 0 0 394 8.396396472 110.8764342 45.14915874 1 U 1 1 e 0 0 0 0 0 395 8.223059643 120.8388882 53.58748409 1 U 1 1 e 0 0 0 0 0 396 8.223059643 120.8388882 28.97570182 1 U 1 1 e 0 0 0 0 0 397 8.223059643 120.8388882 45.14915874 1 U 1 1 e 0 0 0 0 0 398 8.336809305 126.7827596 50.433822 1 U 1 1 e 0 0 0 0 0 399 8.335896408 126.7810925 55.90751603 1 U 1 1 e 0 0 0 0 0 400 8.33619265 126.7711404 30.99068334 1 U 1 1 e 0 0 0 0 0 401 8.336954146 126.7829833 18.18247031 1 U 1 1 e 0 0 0 0 0 402 8.504652891 122.945821 30.74804241 1 U 1 1 e 0 0 0 0 0 403 8.514265516 121.8155994 30.6164873 1 U 1 1 e 0 0 0 0 0 404 8.514265516 121.8155994 32.33540543 1 U 1 1 e 0 0 0 0 0 405 8.516854352 121.7408346 56.44391792 1 U 1 1 e 0 0 0 0 0 406 8.517375386 121.7314707 63.07070298 1 U 1 1 e 0 0 0 0 0 407 8.507332043 122.9876528 56.32212656 1 U 1 1 e 0 0 0 0 0 408 8.486531623 110.4857497 45.22729138 1 U 1 1 e 0 0 0 0 0 409 8.486531623 110.4857497 56.32212656 1 U 1 1 e 0 0 0 0 0 410 8.484038386 110.4327608 30.66707827 1 U 1 1 e 0 0 0 0 0 411 8.236926589 115.7599901 58.35357526 1 U 1 1 e 0 0 0 0 0 412 8.236926589 115.7599901 45.30542402 1 U 1 1 e 0 0 0 0 0 413 8.236926589 115.7599901 63.97912549 1 U 1 1 e 0 0 0 0 0 414 8.332370206 122.7651128 63.87230531 1 U 1 1 e 0 0 0 0 0 415 8.334898299 122.9810147 55.80167838 1 U 1 1 e 0 0 0 0 0 416 8.332306946 122.7857296 58.63685049 1 U 1 1 e 0 0 0 0 0 417 8.442192791 123.9050381 56.23394887 1 U 1 1 e 0 0 0 0 0 418 8.439116271 123.9501058 56.27220912 1 U 1 1 e 0 0 0 0 0 419 8.028922395 127.6758665 58.04104469 1 U 1 1 e 0 0 0 0 0 420 8.028831324 127.6775647 31.10761115 1 U 1 1 e 0 0 0 0 0 421 8.028922395 127.6758665 56.08772864 1 U 1 1 e 0 0 0 0 0 422 8.028841655 127.6808307 33.13300812 1 U 1 1 e 0 0 0 0 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 1H . 'not observed' 11363.637 Hz . . . . . . 52649 1 2 . . N 15 15N . 'not observed' 2027.582 Hz . . . . . . 52649 1 3 . . C 13 13C . 'not observed' 16099.540 Hz . . . . . . 52649 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 52649 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 52649 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name HNCO _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '3D HNCO' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _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 text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HN #INAME 2 C #INAME 3 N #SPECTRUM HNCO HN C N 1 7.985338199 176.8708045 120.3463775 1 U 1 1 e 0 0 0 0 2 8.002113694 175.3408582 128.0179506 1 U 1 1 e 0 0 0 0 3 8.434642599 176.6636355 121.6462938 1 U 1 1 e 0 0 0 0 4 8.173525331 177.0142936 108.5996143 1 U 1 1 e 0 0 0 0 5 7.811961495 174.9646932 120.6140541 1 U 1 1 e 0 0 0 0 6 8.388462999 175.4280174 125.8287122 1 U 1 1 e 0 0 0 0 7 8.429523818 174.610397 123.0990888 1 U 1 1 e 0 0 0 0 8 8.607852613 176.1607325 122.4334175 1 U 1 1 e 0 0 0 0 9 7.977507922 174.8096955 120.9069804 1 U 1 1 e 0 0 0 0 10 8.529950895 175.9443159 120.9202762 1 U 1 1 e 0 0 0 0 11 7.863188051 175.3096991 122.2685118 1 U 1 1 e 0 0 0 0 12 8.09114202 177.9901885 113.1761687 1 U 1 1 e 0 0 0 0 13 8.338683893 175.767071 126.035732 1 U 1 1 e 0 0 0 0 14 8.178533697 177.6475776 119.5890105 1 U 1 1 e 0 0 0 0 15 8.093258434 176.4531449 120.2864939 1 U 1 1 e 0 0 0 0 16 8.537338333 176.148882 116.5364719 1 U 1 1 e 0 0 0 0 17 7.891147515 173.0753912 118.4419485 1 U 1 1 e 0 0 0 0 18 8.644310884 175.6676186 124.1935119 1 U 1 1 e 0 0 0 0 19 8.38157961 177.5826091 119.1320885 1 U 1 1 e 0 0 0 0 20 7.960240422 176.8954078 120.1372263 1 U 1 1 e 0 0 0 0 21 8.216415979 176.191334 122.1305549 1 U 1 1 e 0 0 0 0 22 8.255688872 176.5686617 115.5870619 1 U 1 1 e 0 0 0 0 23 8.151981994 174.5989352 116.5437039 1 U 1 1 e 0 0 0 0 24 8.324749189 173.8755576 128.2370118 1 U 1 1 e 0 0 0 0 25 8.406225073 176.9257614 121.4488067 1 U 1 1 e 0 0 0 0 26 8.303540171 176.0965732 125.5714217 1 U 1 1 e 0 0 0 0 27 8.328402435 177.5385404 121.4596168 1 U 1 1 e 0 0 0 0 28 8.388462999 176.3579034 124.4613235 1 U 1 1 e 0 0 0 0 29 8.419078371 176.9455744 116.5234571 1 U 1 1 e 0 0 0 0 30 8.373841941 174.3473936 126.4279365 1 U 1 1 e 0 0 0 0 31 8.276678647 177.5779205 121.1103129 1 U 1 1 e 0 0 0 0 32 8.337218571 176.4218744 123.0918693 1 U 1 1 e 0 0 0 0 33 8.415137883 175.6139518 127.4628295 1 U 1 1 e 0 0 0 0 34 8.233671878 177.0872745 114.8788503 1 U 1 1 e 0 0 0 0 35 8.416392193 174.4039641 123.9097678 1 U 1 1 e 0 0 0 0 36 8.460301398 177.3945789 115.8260394 1 U 1 1 e 0 0 0 0 37 8.463913052 174.8830248 123.1780886 1 U 1 1 e 0 0 0 0 38 8.166591858 176.522001 115.4365579 1 U 1 1 e 0 0 0 0 39 8.344865904 174.5009232 123.6399822 1 U 1 1 e 0 0 0 0 40 8.332995214 175.9750092 125.2817567 1 U 1 1 e 0 0 0 0 41 8.340609154 177.6261849 118.4319314 1 U 1 1 e 0 0 0 0 42 8.304041685 174.84163 125.2653473 1 U 1 1 e 0 0 0 0 43 8.521934032 177.7793912 120.137732 1 U 1 1 e 0 0 0 0 44 8.368703976 176.7767376 116.5501032 1 U 1 1 e 0 0 0 0 45 8.35335924 174.5226659 120.6115892 1 U 1 1 e 0 0 0 0 46 8.292909707 174.648466 110.8051062 1 U 1 1 e 0 0 0 0 47 8.536056072 177.2759763 120.6232591 1 U 1 1 e 0 0 0 0 48 8.399934865 176.2338519 122.3100422 1 U 1 1 e 0 0 0 0 49 8.453971206 176.8681021 110.0857285 1 U 1 1 e 0 0 0 0 50 8.194869165 174.0026628 123.8834912 1 U 1 1 e 0 0 0 0 51 8.382237409 178.0937142 119.8962529 1 U 1 1 e 0 0 0 0 52 8.26767922 176.5515537 116.7822779 1 U 1 1 e 0 0 0 0 53 8.366953722 174.5180663 123.0760897 1 U 1 1 e 0 0 0 0 54 8.347512304 176.3102914 122.515331 1 U 1 1 e 0 0 0 0 55 8.394986926 176.0335175 125.318941 1 U 1 1 e 0 0 0 0 56 8.403420719 177.8477643 120.2998608 1 U 1 1 e 0 0 0 0 57 8.322614051 176.6814306 120.8291891 1 U 1 1 e 0 0 0 0 58 8.354100312 176.110379 121.4501986 1 U 1 1 e 0 0 0 0 59 8.319128267 176.7407977 109.1465698 1 U 1 1 e 0 0 0 0 60 8.246502147 173.999054 120.6128208 1 U 1 1 e 0 0 0 0 61 8.221277181 176.840282 114.3108222 1 U 1 1 e 0 0 0 0 62 8.201634431 174.9320989 116.454722 1 U 1 1 e 0 0 0 0 63 8.387211338 174.6024262 123.6311691 1 U 1 1 e 0 0 0 0 64 8.336098487 176.0958737 124.205128 1 U 1 1 e 0 0 0 0 65 8.464731204 176.850196 122.0000238 1 U 1 1 e 0 0 0 0 66 8.367410895 175.8565847 126.9250432 1 U 1 1 e 0 0 0 0 67 8.230205065 177.1907708 108.899082 1 U 1 1 e 0 0 0 0 68 8.443292837 176.1303735 121.4485604 1 U 1 1 e 0 0 0 0 69 8.08758701 176.2095492 121.4237638 1 U 1 1 e 0 0 0 0 70 8.503202569 175.5656797 124.403453 1 U 1 1 e 0 0 0 0 71 8.404407188 176.5279676 124.7085529 1 U 1 1 e 0 0 0 0 72 8.091322989 177.7026124 119.7564958 1 U 1 1 e 0 0 0 0 73 8.422030821 175.9162032 125.5545672 1 U 1 1 e 0 0 0 0 74 8.074644401 178.0619869 112.9417696 1 U 1 1 e 0 0 0 0 75 8.393620197 174.6772024 123.0746799 1 U 1 1 e 0 0 0 0 76 8.264516025 176.4706675 122.8721397 1 U 1 1 e 0 0 0 0 77 8.061524996 177.632402 114.6652013 1 U 1 1 e 0 0 0 0 78 8.323365837 174.6839455 123.3674943 1 U 1 1 e 0 0 0 0 79 8.295935146 176.342273 120.9646146 1 U 1 1 e 0 0 0 0 80 8.103314253 175.7294331 123.8979003 1 U 1 1 e 0 0 0 0 81 8.304513271 177.4190153 120.5809821 1 U 1 1 e 0 0 0 0 82 8.470621624 177.0576839 116.2474193 1 U 1 1 e 0 0 0 0 83 8.409263418 174.6075297 126.1021899 1 U 1 1 e 0 0 0 0 84 8.268398012 178.0488345 118.7224278 1 U 1 1 e 0 0 0 0 85 8.196191516 176.2582957 121.197553 1 U 1 1 e 0 0 0 0 86 8.1953342 176.3608483 124.4623095 1 U 1 1 e 0 0 0 0 87 8.234608275 177.9481955 122.3398543 1 U 1 1 e 0 0 0 0 88 8.235926589 178.6005698 107.7791811 1 U 1 1 e 0 0 0 0 89 8.121026249 174.291882 123.631127 1 U 1 1 e 0 0 0 0 90 8.062316349 178.1530386 112.7119536 1 U 1 1 e 0 0 0 0 91 8.185476995 174.2692803 126.4324663 1 U 1 1 e 0 0 0 0 92 8.275406032 177.2952074 121.6710728 1 U 1 1 e 0 0 0 0 93 8.597695112 176.637068 124.7343505 1 U 1 1 e 0 0 0 0 94 8.298976928 177.798115 120.3075967 1 U 1 1 e 0 0 0 0 95 8.415431332 176.1764499 125.5549836 1 U 1 1 e 0 0 0 0 96 8.251257508 175.8990324 123.3858582 1 U 1 1 e 0 0 0 0 97 8.468082543 176.8636867 120.6324551 1 U 1 1 e 0 0 0 0 98 8.439502761 176.0855071 121.6927367 1 U 1 1 e 0 0 0 0 99 8.41812816 175.8475029 121.7781937 1 U 1 1 e 0 0 0 0 100 8.337362531 175.4770216 125.5766953 1 U 1 1 e 0 0 0 0 101 8.118057546 177.3424887 120.3591573 1 U 1 1 e 0 0 0 0 102 8.270593955 176.0297084 126.9226232 1 U 1 1 e 0 0 0 0 103 8.258924014 176.5227212 123.0232767 1 U 1 1 e 0 0 0 0 104 8.431636105 176.9337917 119.8847895 1 U 1 1 e 0 0 0 0 105 8.055656287 176.3579034 124.1878457 1 U 1 1 e 0 0 0 0 106 8.319128267 176.5767001 124.1878457 1 U 1 1 e 0 0 0 0 107 8.08934287 177.8238212 119.558158 1 U 1 1 e 0 0 0 0 108 8.374179785 175.9950011 125.0739205 1 U 1 1 e 0 0 0 0 109 8.430656042 175.8138619 123.623176 1 U 1 1 e 0 0 0 0 110 8.046399942 175.3812115 119.2731359 1 U 1 1 e 0 0 0 0 111 8.35891363 176.5102273 124.3784633 1 U 1 1 e 0 0 0 0 112 8.277527428 177.2877895 120.6326351 1 U 1 1 e 0 0 0 0 113 8.409263418 177.8347813 118.7182909 1 U 1 1 e 0 0 0 0 114 7.916986824 176.9595944 123.6408902 1 U 1 1 e 0 0 0 0 115 8.044032509 178.0939256 118.6839109 1 U 1 1 e 0 0 0 0 116 8.093294409 176.3470462 121.8571584 1 U 1 1 e 0 0 0 0 117 8.063708571 176.429348 121.7291507 1 U 1 1 e 0 0 0 0 118 8.263660482 175.9750092 125.2817567 1 U 1 1 e 0 0 0 0 119 8.450864257 175.92031 125.5552345 1 U 1 1 e 0 0 0 0 120 8.319128267 176.3032042 110.5139585 1 U 1 1 e 0 0 0 0 121 8.477710779 176.869691 110.5158347 1 U 1 1 e 0 0 0 0 122 8.402329945 176.522001 117.3509021 1 U 1 1 e 0 0 0 0 123 8.24535765 174.9090141 115.4263966 1 U 1 1 e 0 0 0 0 124 8.395396472 175.1545215 110.7874363 1 U 1 1 e 0 0 0 0 125 8.219940958 173.7637948 120.8900467 1 U 1 1 e 0 0 0 0 126 8.337398286 175.7591372 126.6870341 1 U 1 1 e 0 0 0 0 127 8.505498516 176.2002862 122.8677988 1 U 1 1 e 0 0 0 0 128 8.513265516 177.0689928 121.726546 1 U 1 1 e 0 0 0 0 129 8.47859815 176.9048952 110.5139585 1 U 1 1 e 0 0 0 0 130 8.234934391 174.1549916 115.7256026 1 U 1 1 e 0 0 0 0 131 8.330896091 174.3960708 122.7690221 1 U 1 1 e 0 0 0 0 132 8.439891372 175.9443111 123.9815852 1 U 1 1 e 0 0 0 0 133 8.027922395 175.4827166 127.7430564 1 U 1 1 e 0 0 0 0 134 8.727890823 176.7871903 120.6682428 1 U 1 1 e 0 0 0 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 1H . 'not observed' 11363.637 Hz . . . . . . 52649 2 2 . . N 15 15N . 'not observed' 2838.611 Hz . . . . . . 52649 2 3 . . C 13 13C . 'not observed' 2817.787 Hz . . . . . . 52649 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 52649 2 2 $software_2 . . 52649 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 52649 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name HNCA _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '3D HNCA' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _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 text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HN #INAME 2 C #INAME 3 N #SPECTRUM HNCA HN C N 1 8.435190604 53.42043408 121.6753974 1 U 1 1 e 0 0 0 0 2 7.985427271 56.74992191 120.3816904 1 U 1 1 e 0 0 0 0 3 7.985077366 56.12498777 120.3549491 1 U 1 1 e 0 0 0 0 4 8.001060346 57.801885 128.0786781 1 U 1 1 e 0 0 0 0 5 8.001239595 56.23438866 128.0572979 1 U 1 1 e 0 0 0 0 6 8.172525331 44.11211256 108.6266143 1 U 1 1 e 0 0 0 0 7 8.386674996 52.54750458 125.9194071 1 U 1 1 e 0 0 0 0 8 8.429394967 56.6331995 123.1280787 1 U 1 1 e 0 0 0 0 9 8.267167983 44.34201738 110.7452455 1 U 1 1 e 0 0 0 0 10 8.608931413 54.07909766 122.4258128 1 U 1 1 e 0 0 0 0 11 8.608628946 62.41312321 122.3544653 1 U 1 1 e 0 0 0 0 12 8.324982211 55.84635168 118.945986 1 U 1 1 e 0 0 0 0 13 7.97810192 55.93620547 120.9969922 1 U 1 1 e 0 0 0 0 14 7.977406993 59.0549288 120.8964575 1 U 1 1 e 0 0 0 0 15 7.863776688 52.56083623 122.289681 1 U 1 1 e 0 0 0 0 16 8.07481945 62.22025171 113.2031687 1 U 1 1 e 0 0 0 0 17 8.081275656 52.87740335 113.2031687 1 U 1 1 e 0 0 0 0 18 8.335647659 55.8916671 126.0592954 1 U 1 1 e 0 0 0 0 19 8.177644915 62.09474735 119.6595553 1 U 1 1 e 0 0 0 0 20 8.095153828 53.32309928 120.2141131 1 U 1 1 e 0 0 0 0 21 8.536557303 58.25844928 116.5555299 1 U 1 1 e 0 0 0 0 22 7.891357428 53.20559738 118.4514477 1 U 1 1 e 0 0 0 0 23 8.542074347 56.09982416 123.2931125 1 U 1 1 e 0 0 0 0 24 8.64347365 56.30229941 124.2377796 1 U 1 1 e 0 0 0 0 25 8.643880272 51.85969815 124.2421602 1 U 1 1 e 0 0 0 0 26 8.401329945 56.06610609 120.3861573 1 U 1 1 e 0 0 0 0 27 8.131874556 53.00443738 121.7963848 1 U 1 1 e 0 0 0 0 28 8.396057783 56.7687022 119.1510867 1 U 1 1 e 0 0 0 0 29 8.394135315 63.92146907 119.0187686 1 U 1 1 e 0 0 0 0 30 7.958957997 56.75733811 120.2065168 1 U 1 1 e 0 0 0 0 31 7.959705963 56.11636825 120.2224523 1 U 1 1 e 0 0 0 0 32 8.20731439 56.21200263 122.0236536 1 U 1 1 e 0 0 0 0 33 8.204861164 56.29064402 122.0623094 1 U 1 1 e 0 0 0 0 34 8.254941743 61.84959997 115.5675014 1 U 1 1 e 0 0 0 0 35 8.256160531 56.24984998 115.5792103 1 U 1 1 e 0 0 0 0 36 8.151724911 61.69151481 116.5574689 1 U 1 1 e 0 0 0 0 37 8.15071065 69.85466214 116.5938111 1 U 1 1 e 0 0 0 0 38 8.324436517 50.64960992 128.2122207 1 U 1 1 e 0 0 0 0 39 8.325204713 61.59094434 128.2132439 1 U 1 1 e 0 0 0 0 40 8.407073143 55.98772492 121.5439272 1 U 1 1 e 0 0 0 0 41 8.405050702 63.07039175 121.4841181 1 U 1 1 e 0 0 0 0 42 8.303092074 52.30909595 125.6161098 1 U 1 1 e 0 0 0 0 43 8.302790196 55.977845 125.5368579 1 U 1 1 e 0 0 0 0 44 8.328724396 52.31295607 121.4878672 1 U 1 1 e 0 0 0 0 45 8.327633382 56.10869216 121.3524782 1 U 1 1 e 0 0 0 0 46 8.386352866 56.09916985 124.4323204 1 U 1 1 e 0 0 0 0 47 8.385464052 54.2800198 124.4355537 1 U 1 1 e 0 0 0 0 48 8.419011431 58.25279382 116.5283906 1 U 1 1 e 0 0 0 0 49 8.41963823 63.16655615 116.5332071 1 U 1 1 e 0 0 0 0 50 8.373220722 52.44463466 126.4672354 1 U 1 1 e 0 0 0 0 51 8.372534741 58.26534717 126.4781814 1 U 1 1 e 0 0 0 0 52 8.27880217 52.44071638 121.1337362 1 U 1 1 e 0 0 0 0 53 8.27724107 56.27069793 121.1027831 1 U 1 1 e 0 0 0 0 54 8.330422097 56.27153206 123.0151601 1 U 1 1 e 0 0 0 0 55 8.337082402 55.73707612 123.0832857 1 U 1 1 e 0 0 0 0 56 8.414666209 50.52186664 127.4804538 1 U 1 1 e 0 0 0 0 57 8.414759035 55.70880039 127.4837358 1 U 1 1 e 0 0 0 0 58 8.23338315 61.95123729 114.9032527 1 U 1 1 e 0 0 0 0 59 8.233469016 63.08004343 114.8956465 1 U 1 1 e 0 0 0 0 60 8.415196892 61.92590684 123.941368 1 U 1 1 e 0 0 0 0 61 8.415196892 53.72218579 123.941368 1 U 1 1 e 0 0 0 0 62 8.464139774 58.65558229 115.8377436 1 U 1 1 e 0 0 0 0 63 8.455379837 63.23075203 115.9378436 1 U 1 1 e 0 0 0 0 64 8.462289748 58.50852354 123.2234979 1 U 1 1 e 0 0 0 0 65 8.463165864 56.28197607 123.2415399 1 U 1 1 e 0 0 0 0 66 8.168623907 62.07123088 115.3449492 1 U 1 1 e 0 0 0 0 67 8.16871625 56.26745326 115.332585 1 U 1 1 e 0 0 0 0 68 8.34586216 56.06610609 123.6678902 1 U 1 1 e 0 0 0 0 69 8.34586216 62.04310286 123.6678902 1 U 1 1 e 0 0 0 0 70 8.333072433 52.52180433 125.4706839 1 U 1 1 e 0 0 0 0 71 8.332702159 55.98243856 125.2753417 1 U 1 1 e 0 0 0 0 72 8.338928687 55.94891008 118.4718131 1 U 1 1 e 0 0 0 0 73 8.341247218 52.66876258 118.4197367 1 U 1 1 e 0 0 0 0 74 8.304226683 52.68999372 125.3724721 1 U 1 1 e 0 0 0 0 75 8.301010417 55.94730229 125.3453329 1 U 1 1 e 0 0 0 0 76 8.521162466 56.75467135 120.2134951 1 U 1 1 e 0 0 0 0 77 8.52093424 52.70870101 120.1980808 1 U 1 1 e 0 0 0 0 78 8.368093395 56.74176771 116.6109777 1 U 1 1 e 0 0 0 0 79 8.368375693 58.49100571 116.6151291 1 U 1 1 e 0 0 0 0 80 8.351978748 58.59334969 120.6330451 1 U 1 1 e 0 0 0 0 81 8.353397687 58.43028016 120.6648245 1 U 1 1 e 0 0 0 0 82 8.291842813 58.40776116 110.8602056 1 U 1 1 e 0 0 0 0 83 8.292469042 44.77965499 110.871208 1 U 1 1 e 0 0 0 0 84 8.535417247 63.32987129 120.6186825 1 U 1 1 e 0 0 0 0 85 8.535451839 55.91312754 120.6226046 1 U 1 1 e 0 0 0 0 86 8.398863697 56.39891586 122.3803463 1 U 1 1 e 0 0 0 0 87 8.394396472 55.94891008 122.5739793 1 U 1 1 e 0 0 0 0 88 8.456402036 56.39937377 110.1645531 1 U 1 1 e 0 0 0 0 89 8.452508244 45.24175243 110.0940252 1 U 1 1 e 0 0 0 0 90 8.185903759 52.67161275 123.8916211 1 U 1 1 e 0 0 0 0 91 8.186504987 45.17653397 123.8807373 1 U 1 1 e 0 0 0 0 92 8.381510168 56.27519266 119.9322181 1 U 1 1 e 0 0 0 0 93 8.382137165 52.78256994 119.8929096 1 U 1 1 e 0 0 0 0 94 8.268026446 56.26144998 116.7967838 1 U 1 1 e 0 0 0 0 95 8.267758933 58.45898569 116.7800821 1 U 1 1 e 0 0 0 0 96 8.367146031 56.26564895 123.0637521 1 U 1 1 e 0 0 0 0 97 8.367670589 58.442743 123.086266 1 U 1 1 e 0 0 0 0 98 8.34572799 56.30680192 122.6633855 1 U 1 1 e 0 0 0 0 99 8.34572799 56.20246977 122.5513527 1 U 1 1 e 0 0 0 0 100 8.394319338 56.32910714 125.4217727 1 U 1 1 e 0 0 0 0 101 8.394389847 52.62762948 125.4068876 1 U 1 1 e 0 0 0 0 102 8.404371149 52.62444441 120.2573471 1 U 1 1 e 0 0 0 0 103 8.401329945 57.00367421 120.3861573 1 U 1 1 e 0 0 0 0 104 8.322517152 56.13243356 120.8664234 1 U 1 1 e 0 0 0 0 105 8.323883102 56.98355596 120.8372234 1 U 1 1 e 0 0 0 0 106 8.352563007 56.13266766 121.458221 1 U 1 1 e 0 0 0 0 107 8.352795633 54.77694993 121.4800683 1 U 1 1 e 0 0 0 0 108 8.318317722 54.78985659 109.1712578 1 U 1 1 e 0 0 0 0 109 8.318226167 45.47018751 109.173014 1 U 1 1 e 0 0 0 0 110 8.247075505 45.46250723 120.6133714 1 U 1 1 e 0 0 0 0 111 8.246664519 54.47608402 120.5971942 1 U 1 1 e 0 0 0 0 112 8.221406179 61.82468633 114.3167317 1 U 1 1 e 0 0 0 0 113 8.221978048 54.47454996 114.2981869 1 U 1 1 e 0 0 0 0 114 8.200976788 61.83293998 116.3339333 1 U 1 1 e 0 0 0 0 115 8.202118255 62.48189926 116.4369613 1 U 1 1 e 0 0 0 0 116 8.387202831 62.46558745 123.6356918 1 U 1 1 e 0 0 0 0 117 8.387051555 56.4596518 123.6261507 1 U 1 1 e 0 0 0 0 118 8.336959095 56.48282084 124.2624473 1 U 1 1 e 0 0 0 0 119 8.335355913 54.18618126 124.2397756 1 U 1 1 e 0 0 0 0 120 8.463731204 63.09786699 122.0270238 1 U 1 1 e 0 0 0 0 121 8.463731204 55.83171406 122.0270238 1 U 1 1 e 0 0 0 0 122 8.36666258 50.44069737 126.9496232 1 U 1 1 e 0 0 0 0 123 8.36666258 55.83171406 126.9496232 1 U 1 1 e 0 0 0 0 124 8.229250308 63.2205616 108.9620257 1 U 1 1 e 0 0 0 0 125 8.229336711 44.48155916 108.9619137 1 U 1 1 e 0 0 0 0 126 8.439734219 63.12114367 121.4973103 1 U 1 1 e 0 0 0 0 127 8.441615077 56.03059118 121.5178335 1 U 1 1 e 0 0 0 0 128 8.088849147 56.07641083 121.4755604 1 U 1 1 e 0 0 0 0 129 8.089323653 62.04310286 121.4800683 1 U 1 1 e 0 0 0 0 130 8.504671397 62.03479735 124.3932661 1 U 1 1 e 0 0 0 0 131 8.504127175 53.83941092 124.3902711 1 U 1 1 e 0 0 0 0 132 8.405037633 63.06901886 124.7042379 1 U 1 1 e 0 0 0 0 133 8.405022012 52.36526384 124.6854058 1 U 1 1 e 0 0 0 0 134 8.090019463 62.2284202 119.6690537 1 U 1 1 e 0 0 0 0 135 8.089398309 52.43173112 119.6894872 1 U 1 1 e 0 0 0 0 136 8.421407301 62.13786258 125.5947687 1 U 1 1 e 0 0 0 0 137 8.072945386 52.90534657 112.9980681 1 U 1 1 e 0 0 0 0 138 8.072656752 62.13112518 112.9929244 1 U 1 1 e 0 0 0 0 139 8.393420347 56.66132169 123.1163653 1 U 1 1 e 0 0 0 0 140 8.394037803 62.15741803 123.0918573 1 U 1 1 e 0 0 0 0 141 8.263490086 56.6506835 122.9706462 1 U 1 1 e 0 0 0 0 142 8.263323735 55.34439498 122.9282758 1 U 1 1 e 0 0 0 0 143 8.061161933 61.86858549 114.7546499 1 U 1 1 e 0 0 0 0 144 8.06059394 55.32619303 114.749402 1 U 1 1 e 0 0 0 0 145 8.323536337 56.67848114 123.4052457 1 U 1 1 e 0 0 0 0 146 8.323672819 61.87337537 123.4131302 1 U 1 1 e 0 0 0 0 147 8.295187704 56.64999278 120.9670066 1 U 1 1 e 0 0 0 0 148 8.295397655 54.49513155 120.9475416 1 U 1 1 e 0 0 0 0 149 8.103478242 54.49635455 123.8902952 1 U 1 1 e 0 0 0 0 150 8.10277659 52.37961453 123.8863628 1 U 1 1 e 0 0 0 0 151 8.304261321 53.60498978 120.6596351 1 U 1 1 e 0 0 0 0 152 8.470236398 58.32436338 116.2524865 1 U 1 1 e 0 0 0 0 153 8.467720256 64.13290285 116.2237088 1 U 1 1 e 0 0 0 0 154 8.469679557 63.37419019 116.2340213 1 U 1 1 e 0 0 0 0 155 8.415196892 52.90181369 125.8557122 1 U 1 1 e 0 0 0 0 156 8.413386191 58.30039903 125.96658 1 U 1 1 e 0 0 0 0 157 8.267870076 52.90582584 118.7710192 1 U 1 1 e 0 0 0 0 158 8.267874149 55.8085904 118.7675453 1 U 1 1 e 0 0 0 0 159 8.195704202 54.44693596 121.2679867 1 U 1 1 e 0 0 0 0 160 8.194896012 55.82829556 121.2555784 1 U 1 1 e 0 0 0 0 161 8.194842552 54.47188365 124.4826714 1 U 1 1 e 0 0 0 0 162 8.194814712 52.9816546 124.4853196 1 U 1 1 e 0 0 0 0 163 8.231622328 53.06951182 122.4062108 1 U 1 1 e 0 0 0 0 164 8.233356992 52.98214498 122.4081422 1 U 1 1 e 0 0 0 0 165 8.234926589 53.0190097 107.8061811 1 U 1 1 e 0 0 0 0 166 8.234926589 45.40126873 107.8061811 1 U 1 1 e 0 0 0 0 167 8.121549302 52.83778733 123.6229653 1 U 1 1 e 0 0 0 0 168 8.12119943 45.43293194 123.6288085 1 U 1 1 e 0 0 0 0 169 8.063186598 61.92982494 112.7503271 1 U 1 1 e 0 0 0 0 170 8.065536528 52.88197653 112.8196709 1 U 1 1 e 0 0 0 0 171 8.184469917 52.40335174 126.5005681 1 U 1 1 e 0 0 0 0 172 8.184307086 61.91863429 126.5213349 1 U 1 1 e 0 0 0 0 173 8.275530347 53.85257678 121.6577023 1 U 1 1 e 0 0 0 0 174 8.27590111 52.36116607 121.7092072 1 U 1 1 e 0 0 0 0 175 8.597032891 52.59694574 124.7582033 1 U 1 1 e 0 0 0 0 176 8.597119003 63.22193913 124.7468875 1 U 1 1 e 0 0 0 0 177 8.302842919 52.45247837 120.4614875 1 U 1 1 e 0 0 0 0 178 8.299147863 55.89665344 120.3095201 1 U 1 1 e 0 0 0 0 179 8.419255159 55.96281848 125.5159183 1 U 1 1 e 0 0 0 0 180 8.420059562 55.83852027 125.5966867 1 U 1 1 e 0 0 0 0 181 8.248639136 59.89889256 123.4508671 1 U 1 1 e 0 0 0 0 182 8.248409217 55.84188082 123.4584394 1 U 1 1 e 0 0 0 0 183 8.470664677 56.06610609 120.6596351 1 U 1 1 e 0 0 0 0 184 8.470664677 63.33225902 120.6596351 1 U 1 1 e 0 0 0 0 185 8.435728591 56.00926345 121.5821672 1 U 1 1 e 0 0 0 0 186 8.414945843 55.91518304 121.7738106 1 U 1 1 e 0 0 0 0 187 8.335968894 52.55942847 125.5660534 1 U 1 1 e 0 0 0 0 188 8.336973343 55.87438507 125.6341409 1 U 1 1 e 0 0 0 0 189 8.115798542 60.99079933 120.4575455 1 U 1 1 e 0 0 0 0 190 8.115213842 52.53442947 120.4609895 1 U 1 1 e 0 0 0 0 191 8.271754073 60.99536595 126.8363908 1 U 1 1 e 0 0 0 0 192 8.271129445 54.7755448 126.8214481 1 U 1 1 e 0 0 0 0 193 8.262660482 54.65975391 122.847457 1 U 1 1 e 0 0 0 0 194 8.263573103 52.30537987 123.0057095 1 U 1 1 e 0 0 0 0 195 8.267924797 56.32962511 123.3944125 1 U 1 1 e 0 0 0 0 196 8.430539186 63.38563501 119.9615772 1 U 1 1 e 0 0 0 0 197 8.429063838 56.41769414 119.8392018 1 U 1 1 e 0 0 0 0 198 8.05186357 56.3765706 124.2753886 1 U 1 1 e 0 0 0 0 199 8.054656287 53.0190097 124.2148457 1 U 1 1 e 0 0 0 0 200 8.316230998 63.10849719 124.2017544 1 U 1 1 e 0 0 0 0 201 8.315732482 52.46755178 124.1824031 1 U 1 1 e 0 0 0 0 202 8.088421445 52.53731481 119.5362213 1 U 1 1 e 0 0 0 0 203 8.09001479 62.28637678 119.5362213 1 U 1 1 e 0 0 0 0 204 8.374140458 55.72691595 125.1400637 1 U 1 1 e 0 0 0 0 205 8.373396741 62.2743477 125.1473989 1 U 1 1 e 0 0 0 0 206 8.430075215 54.4179148 123.7536924 1 U 1 1 e 0 0 0 0 207 8.429515395 55.72148878 123.9453793 1 U 1 1 e 0 0 0 0 208 8.358661515 52.26619176 124.3516349 1 U 1 1 e 0 0 0 0 209 8.359106213 62.81733689 124.375829 1 U 1 1 e 0 0 0 0 210 8.276290985 52.00949502 120.5826351 1 U 1 1 e 0 0 0 0 211 8.277094753 52.16789636 120.8628558 1 U 1 1 e 0 0 0 0 212 8.408263418 64.15263113 118.7452909 1 U 1 1 e 0 0 0 0 213 8.408263418 56.8864782 118.7452909 1 U 1 1 e 0 0 0 0 214 7.915986824 53.0190097 123.6678902 1 U 1 1 e 0 0 0 0 215 7.915986824 56.8864782 123.6678902 1 U 1 1 e 0 0 0 0 216 8.047722814 53.0190097 118.7452909 1 U 1 1 e 0 0 0 0 217 8.040789341 56.30049812 118.7452909 1 U 1 1 e 0 0 0 0 218 8.096257126 56.41769414 121.753546 1 U 1 1 e 0 0 0 0 219 8.063643483 62.410512 121.7669638 1 U 1 1 e 0 0 0 0 220 8.063219068 56.50573337 121.7454741 1 U 1 1 e 0 0 0 0 221 8.264581963 62.35168197 125.1908754 1 U 1 1 e 0 0 0 0 222 8.263644849 62.42486201 125.3311598 1 U 1 1 e 0 0 0 0 223 8.456797731 62.27749489 125.5822345 1 U 1 1 e 0 0 0 0 224 8.456797731 55.83171406 125.5822345 1 U 1 1 e 0 0 0 0 225 8.318128267 44.58089662 110.5409585 1 U 1 1 e 0 0 0 0 226 8.318128267 55.83171406 110.5409585 1 U 1 1 e 0 0 0 0 227 8.45651208 58.55848156 115.9378436 1 U 1 1 e 0 0 0 0 228 8.185032868 45.203263 123.855 1 U 1 1 e 0 0 0 0 229 8.378637997 56.03237254 119.9302184 1 U 1 1 e 0 0 0 0 230 8.404015142 56.1027052 117.30648 1 U 1 1 e 0 0 0 0 231 8.401329945 58.29283038 117.3779021 1 U 1 1 e 0 0 0 0 232 8.253823234 61.97201801 115.4638297 1 U 1 1 e 0 0 0 0 233 8.247390988 58.22687116 115.4638297 1 U 1 1 e 0 0 0 0 234 8.253397383 69.80504905 115.4716219 1 U 1 1 e 0 0 0 0 235 8.394396472 61.92590684 110.8144363 1 U 1 1 e 0 0 0 0 236 8.401329945 45.1668767 110.8144363 1 U 1 1 e 0 0 0 0 237 8.221059643 53.72218579 120.9331128 1 U 1 1 e 0 0 0 0 238 8.221059643 45.1668767 120.9331128 1 U 1 1 e 0 0 0 0 239 8.336195795 50.47010613 126.7548956 1 U 1 1 e 0 0 0 0 240 8.335791979 55.85420367 126.7910769 1 U 1 1 e 0 0 0 0 241 8.505332043 56.53489015 122.847457 1 U 1 1 e 0 0 0 0 242 8.516420271 56.5261857 121.7367279 1 U 1 1 e 0 0 0 0 243 8.516565064 63.06062858 121.7476823 1 U 1 1 e 0 0 0 0 244 8.47759815 45.1668767 110.5409585 1 U 1 1 e 0 0 0 0 245 8.484531623 56.53489015 110.5409585 1 U 1 1 e 0 0 0 0 246 8.234926589 58.41002639 115.7370357 1 U 1 1 e 0 0 0 0 247 8.234926589 45.28407271 115.7370357 1 U 1 1 e 0 0 0 0 248 8.336212529 55.71219743 123.0639929 1 U 1 1 e 0 0 0 0 249 8.330560538 58.4189873 122.7941028 1 U 1 1 e 0 0 0 0 250 8.439043657 56.39681498 123.9453793 1 U 1 1 e 0 0 0 0 251 8.440192791 56.28640887 123.9050381 1 U 1 1 e 0 0 0 0 252 8.026922395 56.41769414 127.7700564 1 U 1 1 e 0 0 0 0 253 8.026922395 57.94124233 127.7700564 1 U 1 1 e 0 0 0 0 254 8.726687279 56.38472399 120.7529842 1 U 1 1 e 0 0 0 0 255 8.726353002 63.4201519 120.7571615 1 U 1 1 e 0 0 0 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 1H . 'not observed' 11363.637 Hz . . . . . . 52649 3 2 . . N 15 15N . 'not observed' 2838.611 Hz . . . . . . 52649 3 3 . . C 13 13C . 'not observed' 6037.389 Hz . . . . . . 52649 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 52649 3 2 $software_2 . . 52649 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 52649 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name HNcaCO _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '3D HNCACO' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _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 text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HN #INAME 2 C #INAME 3 N #SPECTRUM HNcaCO HN C N 1 7.985321556 176.1938059 120.3791573 1 U 1 1 e 0 0 0 0 2 7.986311027 176.8249155 120.3706044 1 U 1 1 e 0 0 0 0 3 8.003345299 175.4207577 128.0616987 1 U 1 1 e 0 0 0 0 4 8.00166545 181.3260917 128.0421217 1 U 1 1 e 0 0 0 0 5 8.026777853 180.970157 127.7480375 1 U 1 1 e 0 0 0 0 6 8.433849857 173.6327344 121.7293082 1 U 1 1 e 0 0 0 0 7 8.433877531 176.6608408 121.7450159 1 U 1 1 e 0 0 0 0 8 8.172525331 177.0142936 108.6196143 1 U 1 1 e 0 0 0 0 9 8.174364207 171.830483 108.5762997 1 U 1 1 e 0 0 0 0 10 8.387462999 177.3424887 125.8487122 1 U 1 1 e 0 0 0 0 11 8.429063838 176.3579035 123.1139348 1 U 1 1 e 0 0 0 0 12 7.977791445 174.7052441 120.9282305 1 U 1 1 e 0 0 0 0 13 8.094986278 174.3286763 120.2768061 1 U 1 1 e 0 0 0 0 14 8.095317619 176.5207296 120.3050247 1 U 1 1 e 0 0 0 0 15 8.540018695 176.1546841 116.5543308 1 U 1 1 e 0 0 0 0 16 8.534603081 174.6624238 116.5530344 1 U 1 1 e 0 0 0 0 17 8.542591149 176.2595671 123.3538019 1 U 1 1 e 0 0 0 0 18 8.64352489 175.4649143 124.2103653 1 U 1 1 e 0 0 0 0 19 8.643554918 175.663274 124.2114429 1 U 1 1 e 0 0 0 0 20 8.40261722 176.5149371 120.3030198 1 U 1 1 e 0 0 0 0 21 8.131827719 174.1761247 121.7604423 1 U 1 1 e 0 0 0 0 22 8.440065431 175.7743203 121.5460065 1 U 1 1 e 0 0 0 0 23 8.38057961 177.5891091 119.1520885 1 U 1 1 e 0 0 0 0 24 8.380582778 176.8566752 119.1520885 1 U 1 1 e 0 0 0 0 25 7.957587663 176.1938059 120.1056796 1 U 1 1 e 0 0 0 0 26 7.958294616 176.8569442 120.1552619 1 U 1 1 e 0 0 0 0 27 8.203814505 176.581142 122.0196386 1 U 1 1 e 0 0 0 0 28 8.205306545 176.1870495 122.1505549 1 U 1 1 e 0 0 0 0 29 8.255727009 174.6075298 115.7300357 1 U 1 1 e 0 0 0 0 30 8.255634964 176.5842785 115.3755994 1 U 1 1 e 0 0 0 0 31 8.151019706 173.9038911 116.5591253 1 U 1 1 e 0 0 0 0 32 8.151832725 174.5405855 116.559394 1 U 1 1 e 0 0 0 0 33 8.325061741 175.4280174 128.3100119 1 U 1 1 e 0 0 0 0 34 8.325441115 173.8862702 128.2806416 1 U 1 1 e 0 0 0 0 35 8.401329945 176.9048953 121.4730683 1 U 1 1 e 0 0 0 0 36 8.408263418 176.0844076 121.4730683 1 U 1 1 e 0 0 0 0 37 8.304261321 176.0844076 125.5752345 1 U 1 1 e 0 0 0 0 38 8.304261321 177.5612854 125.5752345 1 U 1 1 e 0 0 0 0 39 8.327896679 177.5902338 121.4801372 1 U 1 1 e 0 0 0 0 40 8.325061741 176.4126027 121.4730683 1 U 1 1 e 0 0 0 0 41 8.387462999 174.5528306 124.4813235 1 U 1 1 e 0 0 0 0 42 8.387462999 176.4126027 124.4813235 1 U 1 1 e 0 0 0 0 43 8.419018271 176.9133764 116.5562883 1 U 1 1 e 0 0 0 0 44 8.415196892 174.3340339 116.5504689 1 U 1 1 e 0 0 0 0 45 8.37619204 174.3376465 126.4506297 1 U 1 1 e 0 0 0 0 46 8.373596053 177.6159846 126.3956677 1 U 1 1 e 0 0 0 0 47 8.276527428 176.4126027 121.1995906 1 U 1 1 e 0 0 0 0 48 8.277959662 177.6179921 121.1410272 1 U 1 1 e 0 0 0 0 49 8.338928687 175.592115 123.1139348 1 U 1 1 e 0 0 0 0 50 8.33661123 176.5456227 123.1777322 1 U 1 1 e 0 0 0 0 51 8.414188255 175.5746119 127.4870995 1 U 1 1 e 0 0 0 0 52 8.233194968 174.3793765 114.9048383 1 U 1 1 e 0 0 0 0 53 8.232876966 177.0623423 114.9121597 1 U 1 1 e 0 0 0 0 54 8.415392193 174.4104641 123.9297678 1 U 1 1 e 0 0 0 0 55 8.415196892 174.0058388 123.934368 1 U 1 1 e 0 0 0 0 56 8.457783637 177.3771705 115.889414 1 U 1 1 e 0 0 0 0 57 8.463196871 177.3977991 116.0495171 1 U 1 1 e 0 0 0 0 58 8.450602531 174.8843592 116.2843499 1 U 1 1 e 0 0 0 0 59 8.463731204 176.522001 123.1139348 1 U 1 1 e 0 0 0 0 60 8.165591858 174.4981314 115.4565579 1 U 1 1 e 0 0 0 0 61 8.172525331 176.522001 115.4565579 1 U 1 1 e 0 0 0 0 62 8.34586216 174.4981314 123.6608902 1 U 1 1 e 0 0 0 0 63 8.344813412 175.9430746 123.793034 1 U 1 1 e 0 0 0 0 64 8.331995214 175.9750092 125.3017567 1 U 1 1 e 0 0 0 0 65 8.331995214 177.6706838 125.3017567 1 U 1 1 e 0 0 0 0 66 8.340847857 177.6420706 118.4641224 1 U 1 1 e 0 0 0 0 67 8.339953113 174.8307455 118.456108 1 U 1 1 e 0 0 0 0 68 8.302676518 177.803213 125.3017567 1 U 1 1 e 0 0 0 0 69 8.304261321 174.8263265 125.3017567 1 U 1 1 e 0 0 0 0 70 8.520194176 177.8092857 120.1288697 1 U 1 1 e 0 0 0 0 71 8.520818432 176.7725968 120.1375313 1 U 1 1 e 0 0 0 0 72 8.367646211 176.7960327 116.5621584 1 U 1 1 e 0 0 0 0 73 8.366006916 174.5242092 116.5613787 1 U 1 1 e 0 0 0 0 74 8.353357384 174.59152 120.6360852 1 U 1 1 e 0 0 0 0 75 8.292068223 174.5950849 110.815959 1 U 1 1 e 0 0 0 0 76 8.290394375 171.8178716 110.8074363 1 U 1 1 e 0 0 0 0 77 8.536427661 177.2135573 120.6550178 1 U 1 1 e 0 0 0 0 78 8.533065935 176.2485051 120.6526351 1 U 1 1 e 0 0 0 0 79 8.398491833 176.2405456 122.3317311 1 U 1 1 e 0 0 0 0 80 8.399961259 176.8506555 122.3366586 1 U 1 1 e 0 0 0 0 81 8.454815225 176.8636431 110.1332806 1 U 1 1 e 0 0 0 0 82 8.449864257 174.0058388 110.2604808 1 U 1 1 e 0 0 0 0 83 8.189280888 178.0815125 123.934368 1 U 1 1 e 0 0 0 0 84 8.192936809 174.0018018 123.9243203 1 U 1 1 e 0 0 0 0 85 8.381189681 176.5695822 119.8687539 1 U 1 1 e 0 0 0 0 86 8.378508895 178.0977961 119.8634096 1 U 1 1 e 0 0 0 0 87 8.269593955 174.5528306 116.8239467 1 U 1 1 e 0 0 0 0 88 8.268958111 176.6068731 116.7982358 1 U 1 1 e 0 0 0 0 89 8.36543731 174.5337478 123.0987105 1 U 1 1 e 0 0 0 0 90 8.36666258 176.3032043 123.1139348 1 U 1 1 e 0 0 0 0 91 8.34586216 176.3032043 122.5669793 1 U 1 1 e 0 0 0 0 92 8.347307469 176.0329666 122.54646 1 U 1 1 e 0 0 0 0 93 8.39471886 177.8404585 125.3402258 1 U 1 1 e 0 0 0 0 94 8.391728555 176.0324158 125.3380814 1 U 1 1 e 0 0 0 0 95 8.401329945 176.6860985 120.3791573 1 U 1 1 e 0 0 0 0 96 8.404969069 177.8513819 120.3114143 1 U 1 1 e 0 0 0 0 97 8.325199329 176.6911245 120.8948369 1 U 1 1 e 0 0 0 0 98 8.322992014 176.099605 120.8699296 1 U 1 1 e 0 0 0 0 99 8.353464082 176.1121479 121.4689506 1 U 1 1 e 0 0 0 0 100 8.352795633 176.7407977 121.4730683 1 U 1 1 e 0 0 0 0 101 8.318128267 174.0058388 109.1665698 1 U 1 1 e 0 0 0 0 102 8.318128267 176.7954969 109.1665698 1 U 1 1 e 0 0 0 0 103 8.248793536 176.8501961 120.6526351 1 U 1 1 e 0 0 0 0 104 8.246798907 174.0473638 120.6429656 1 U 1 1 e 0 0 0 0 105 8.222029912 176.8107706 114.3566512 1 U 1 1 e 0 0 0 0 106 8.22135401 174.9450105 114.3461024 1 U 1 1 e 0 0 0 0 107 8.20581052 174.9365688 116.5278667 1 U 1 1 e 0 0 0 0 108 8.200259224 174.6075298 116.5504689 1 U 1 1 e 0 0 0 0 109 8.387462999 176.0844076 123.6608902 1 U 1 1 e 0 0 0 0 110 8.38760015 174.5606778 123.6223354 1 U 1 1 e 0 0 0 0 111 8.336067225 176.1396695 124.2127226 1 U 1 1 e 0 0 0 0 112 8.331995214 174.388733 124.2078457 1 U 1 1 e 0 0 0 0 113 8.463731204 175.8656109 122.0200238 1 U 1 1 e 0 0 0 0 114 8.463731204 176.8501961 122.0200238 1 U 1 1 e 0 0 0 0 115 8.36666258 175.592115 126.9426232 1 U 1 1 e 0 0 0 0 116 8.367052631 175.8598452 126.9453805 1 U 1 1 e 0 0 0 0 117 8.228234305 177.1831306 108.902553 1 U 1 1 e 0 0 0 0 118 8.227993116 171.7631725 108.8930921 1 U 1 1 e 0 0 0 0 119 8.442775386 176.231858 121.4169866 1 U 1 1 e 0 0 0 0 120 8.089074937 175.5709882 121.4730683 1 U 1 1 e 0 0 0 0 121 8.088655561 176.2518823 121.4388521 1 U 1 1 e 0 0 0 0 122 8.505332043 173.1306519 124.4813235 1 U 1 1 e 0 0 0 0 123 8.504850071 175.6098205 124.4480981 1 U 1 1 e 0 0 0 0 124 8.401329945 177.7253829 124.7548012 1 U 1 1 e 0 0 0 0 125 8.404215866 176.5410475 124.7264135 1 U 1 1 e 0 0 0 0 126 8.089323653 175.92031 119.8322018 1 U 1 1 e 0 0 0 0 127 8.092196735 177.7156099 119.7572841 1 U 1 1 e 0 0 0 0 128 8.415196892 178.053578 125.5752345 1 U 1 1 e 0 0 0 0 129 8.421033643 175.9040759 125.5753055 1 U 1 1 e 0 0 0 0 130 8.075456707 174.6622289 112.9952582 1 U 1 1 e 0 0 0 0 131 8.07664908 178.0580571 112.9786002 1 U 1 1 e 0 0 0 0 132 8.39489381 174.6217245 123.0880561 1 U 1 1 e 0 0 0 0 133 8.394396472 176.4126027 123.1139348 1 U 1 1 e 0 0 0 0 134 8.263335232 177.649552 122.8554174 1 U 1 1 e 0 0 0 0 135 8.262476869 176.4175498 122.8532933 1 U 1 1 e 0 0 0 0 136 8.262522102 176.5380948 122.8614048 1 U 1 1 e 0 0 0 0 137 8.059040383 177.654032 114.6730848 1 U 1 1 e 0 0 0 0 138 8.060546044 174.6520561 114.6675488 1 U 1 1 e 0 0 0 0 139 8.323236741 174.6355416 123.3925022 1 U 1 1 e 0 0 0 0 140 8.325061741 176.3579035 123.3874125 1 U 1 1 e 0 0 0 0 141 8.294689449 175.7232489 120.9360691 1 U 1 1 e 0 0 0 0 142 8.294935146 176.348773 120.9846146 1 U 1 1 e 0 0 0 0 143 8.103541448 175.6782356 123.9257288 1 U 1 1 e 0 0 0 0 144 8.103190599 177.451887 123.934368 1 U 1 1 e 0 0 0 0 145 8.304605726 177.4551161 120.6201432 1 U 1 1 e 0 0 0 0 146 8.30434117 174.1236383 120.6244115 1 U 1 1 e 0 0 0 0 147 8.469577278 177.0271219 116.2750871 1 U 1 1 e 0 0 0 0 148 8.469899561 174.5860016 116.274083 1 U 1 1 e 0 0 0 0 149 8.41175384 178.0434073 126.0567373 1 U 1 1 e 0 0 0 0 150 8.415196892 174.6075298 126.1221899 1 U 1 1 e 0 0 0 0 151 8.267825393 178.0203532 118.7387588 1 U 1 1 e 0 0 0 0 152 8.269593955 176.2485051 118.7382909 1 U 1 1 e 0 0 0 0 153 8.195273681 176.3442883 121.2045192 1 U 1 1 e 0 0 0 0 154 8.194773662 176.3809376 121.0684554 1 U 1 1 e 0 0 0 0 155 8.19332575 177.9441797 124.4813235 1 U 1 1 e 0 0 0 0 156 8.195184995 176.3945316 124.4837351 1 U 1 1 e 0 0 0 0 157 8.230233826 177.9512731 122.3201363 1 U 1 1 e 0 0 0 0 158 8.234926589 178.6005698 122.2935015 1 U 1 1 e 0 0 0 0 159 8.234926589 174.2793347 107.7991811 1 U 1 1 e 0 0 0 0 160 8.234926589 178.6005698 107.7991811 1 U 1 1 e 0 0 0 0 161 8.120971001 174.3510687 123.6514797 1 U 1 1 e 0 0 0 0 162 8.123991019 178.1629764 123.6608902 1 U 1 1 e 0 0 0 0 163 8.06158976 174.2793347 112.7217805 1 U 1 1 e 0 0 0 0 164 8.06073661 178.0980175 112.7243425 1 U 1 1 e 0 0 0 0 165 8.186392277 177.2877895 126.3956677 1 U 1 1 e 0 0 0 0 166 8.181108013 174.325611 126.4228461 1 U 1 1 e 0 0 0 0 167 8.275709063 177.2725819 121.7296216 1 U 1 1 e 0 0 0 0 168 8.276527428 174.1152371 121.746546 1 U 1 1 e 0 0 0 0 169 8.596291705 176.6619651 124.7539465 1 U 1 1 e 0 0 0 0 170 8.595467194 177.8347813 124.7548012 1 U 1 1 e 0 0 0 0 171 8.30244764 177.8250226 120.3337512 1 U 1 1 e 0 0 0 0 172 8.298052615 176.1723597 120.3301273 1 U 1 1 e 0 0 0 0 173 8.41369274 176.1730178 125.5754019 1 U 1 1 e 0 0 0 0 174 8.248793536 174.4981314 123.3874125 1 U 1 1 e 0 0 0 0 175 8.248897408 175.9207482 123.3922604 1 U 1 1 e 0 0 0 0 176 8.470664677 176.0844076 120.6526351 1 U 1 1 e 0 0 0 0 177 8.467389515 176.8672902 120.6551193 1 U 1 1 e 0 0 0 0 178 8.441994079 176.0835067 121.7421395 1 U 1 1 e 0 0 0 0 179 8.438555508 175.8499017 121.7392052 1 U 1 1 e 0 0 0 0 180 8.416355828 175.849662 121.7995891 1 U 1 1 e 0 0 0 0 181 8.417087751 175.4846164 121.7873475 1 U 1 1 e 0 0 0 0 182 8.336973991 175.523099 125.5892428 1 U 1 1 e 0 0 0 0 183 8.338928687 177.3971879 125.5752345 1 U 1 1 e 0 0 0 0 184 8.117057546 177.3971879 120.3791573 1 U 1 1 e 0 0 0 0 185 8.117057546 176.0297084 120.3791573 1 U 1 1 e 0 0 0 0 186 8.269593955 176.522001 126.9426232 1 U 1 1 e 0 0 0 0 187 8.276527428 176.0297084 126.9426232 1 U 1 1 e 0 0 0 0 188 8.264598221 174.615657 122.8638279 1 U 1 1 e 0 0 0 0 189 8.430805887 176.3873095 119.8979145 1 U 1 1 e 0 0 0 0 190 8.428851938 176.9191953 119.8632348 1 U 1 1 e 0 0 0 0 191 8.054656287 175.1545215 124.2078457 1 U 1 1 e 0 0 0 0 192 8.047722814 176.4126027 124.2078457 1 U 1 1 e 0 0 0 0 193 8.318128267 176.6313994 124.2078457 1 U 1 1 e 0 0 0 0 194 8.318128267 177.8347813 124.2078457 1 U 1 1 e 0 0 0 0 195 8.08760425 176.0101826 119.6530611 1 U 1 1 e 0 0 0 0 196 8.087259904 177.8929517 119.6241086 1 U 1 1 e 0 0 0 0 197 8.371599636 175.997928 125.0570096 1 U 1 1 e 0 0 0 0 198 8.373483115 175.8110754 125.0983503 1 U 1 1 e 0 0 0 0 199 8.442930784 175.5374158 123.934368 1 U 1 1 e 0 0 0 0 200 8.429435833 175.8138249 123.6872179 1 U 1 1 e 0 0 0 0 201 8.047722814 174.2793347 119.2852463 1 U 1 1 e 0 0 0 0 202 8.047101558 175.3900205 119.2847172 1 U 1 1 e 0 0 0 0 203 8.359729106 176.522001 124.4813235 1 U 1 1 e 0 0 0 0 204 8.359729106 177.2877895 124.4813235 1 U 1 1 e 0 0 0 0 205 8.279024829 175.2034985 120.7269835 1 U 1 1 e 0 0 0 0 206 8.276527428 177.2877895 120.6526351 1 U 1 1 e 0 0 0 0 207 8.408191353 176.9404937 118.6655186 1 U 1 1 e 0 0 0 0 208 8.408263418 177.8347813 118.7382909 1 U 1 1 e 0 0 0 0 209 7.915986824 176.9595944 123.6608902 1 U 1 1 e 0 0 0 0 210 7.915986824 178.1082772 123.6608902 1 U 1 1 e 0 0 0 0 211 8.044784851 178.0901519 118.7210592 1 U 1 1 e 0 0 0 0 212 8.043636496 176.3539261 118.7224613 1 U 1 1 e 0 0 0 0 213 8.089323653 176.4126027 121.746546 1 U 1 1 e 0 0 0 0 214 8.063181487 176.4444429 121.7574394 1 U 1 1 e 0 0 0 0 215 8.06158976 175.9750092 121.746546 1 U 1 1 e 0 0 0 0 216 8.263562337 175.9278444 125.2303166 1 U 1 1 e 0 0 0 0 217 8.262660482 175.92031 125.3017567 1 U 1 1 e 0 0 0 0 218 8.449864257 176.3032043 125.5752345 1 U 1 1 e 0 0 0 0 219 8.453648787 175.9166582 125.5825135 1 U 1 1 e 0 0 0 0 220 8.318128267 176.3032043 110.5339585 1 U 1 1 e 0 0 0 0 221 8.318128267 171.8178716 110.5339585 1 U 1 1 e 0 0 0 0 222 8.452310927 176.9456899 116.267975 1 U 1 1 e 0 0 0 0 223 8.476710779 176.876191 110.5358347 1 U 1 1 e 0 0 0 0 224 8.473865797 173.8420541 110.5240198 1 U 1 1 e 0 0 0 0 225 8.180038706 177.8888339 123.9043651 1 U 1 1 e 0 0 0 0 226 8.180108617 173.8337445 123.8902224 1 U 1 1 e 0 0 0 0 227 8.379102454 176.5298198 120.0233184 1 U 1 1 e 0 0 0 0 228 8.381297315 178.0950535 119.8794556 1 U 1 1 e 0 0 0 0 229 8.408263418 176.522001 117.3709021 1 U 1 1 e 0 0 0 0 230 8.406836549 174.9236617 117.3455058 1 U 1 1 e 0 0 0 0 231 8.244665469 175.146575 115.4580296 1 U 1 1 e 0 0 0 0 232 8.394396472 173.7870421 110.8074363 1 U 1 1 e 0 0 0 0 233 8.401329945 175.1545215 110.8074363 1 U 1 1 e 0 0 0 0 234 8.221059643 174.1152371 120.9261128 1 U 1 1 e 0 0 0 0 235 8.218751372 173.7718503 120.9235381 1 U 1 1 e 0 0 0 0 236 8.333255571 175.7612285 126.6951935 1 U 1 1 e 0 0 0 0 237 8.336417212 175.5002043 126.7050268 1 U 1 1 e 0 0 0 0 238 8.505565052 176.2142821 122.8597706 1 U 1 1 e 0 0 0 0 239 8.505332043 176.8501961 122.840457 1 U 1 1 e 0 0 0 0 240 8.519198989 177.0689928 121.746546 1 U 1 1 e 0 0 0 0 241 8.519464561 173.7992599 121.7661632 1 U 1 1 e 0 0 0 0 242 8.491465096 174.1699363 110.2604808 1 U 1 1 e 0 0 0 0 243 8.47759815 176.8501961 110.5339585 1 U 1 1 e 0 0 0 0 244 8.238446097 174.3911618 115.7300357 1 U 1 1 e 0 0 0 0 245 8.234926589 174.1699363 115.7300357 1 U 1 1 e 0 0 0 0 246 8.331995214 175.9750092 122.840457 1 U 1 1 e 0 0 0 0 247 8.442930784 175.5374158 123.934368 1 U 1 1 e 0 0 0 0 248 8.438891372 175.9508111 124.0015852 1 U 1 1 e 0 0 0 0 249 8.026922395 176.3032043 127.7630564 1 U 1 1 e 0 0 0 0 250 8.026922395 175.5374158 127.7630564 1 U 1 1 e 0 0 0 0 251 8.727203184 175.92031 120.6526351 1 U 1 1 e 0 0 0 0 252 8.726411539 176.7968851 120.6902922 1 U 1 1 e 0 0 0 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 1H . 'not observed' 11363.637 Hz . . . . . . 52649 4 2 . . N 15 15N . 'not observed' 2838.611 Hz . . . . . . 52649 4 3 . . C 13 13C . 'not observed' 2817.787 Hz . . . . . . 52649 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 52649 4 2 $software_2 . . 52649 4 stop_ save_ save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 52649 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name HN(COCA)NH _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '5D HN(CA)CONH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 4 _Spectral_peak_list.Chemical_shift_list . _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 '4D HN(COCA)NH' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 4 #FORMAT xeasy4D H #INAME 1 HN #INAME 2 N #INAME 3 N #INAME 4 HN #SPECTRUM HNcocaNH H1 N1 N2 H2 1 8.233975762 107.6543642 123.5747093 8.128985559 1 U 127681760 1 e 0 0 0 0 0 0 2 8.248 119.9850001 114.2416936 8.234359708 1 U 52670604 1 e 0 0 0 0 0 0 3 8.219 113.6789999 116.4311582 8.206199634 1 U 46263788 1 e 0 0 0 0 0 0 4 7.422227211 116.582268 107.8009963 9.200019371 1 U 26180056 1 e 0 0 0 0 0 0 5 8.285122889 125.16726 120.1111342 8.520999978 1 U 67151944 1 e 0 0 0 0 0 0 6 8.091086523 121.3993728 124.6157113 8.495725249 1 U 74276744 1 e 0 0 0 0 0 0 7 8.517257156 121.7001983 110.2999052 8.495246404 1 U 25301538 1 e 0 0 0 0 0 0 8 8.507014578 122.8509528 110.4042174 8.4856549 1 U 27091300 1 e 0 0 0 0 0 0 9 8.265151478 125.1515351 125.6025011 8.463352623 1 U 90584528 1 e 0 0 0 0 0 0 10 8.45066794 116.191907 123.164328 8.467205969 1 U 49002016 1 e 0 0 0 0 0 0 11 8.397665511 122.3106113 110.0484283 8.460070728 1 U 38446888 1 e 0 0 0 0 0 0 12 8.331231128 122.7219226 123.9187999 8.448157579 1 U 49435544 1 e 0 0 0 0 0 0 13 8.374194265 125.1228229 123.7751348 8.443137688 1 U 114346664 1 e 0 0 0 0 0 0 14 8.464227591 120.6004797 121.602645 8.446591847 1 U 98641184 1 e 0 0 0 0 0 0 15 8.334078466 123.0456792 127.4226544 8.419704404 1 U 86358120 1 e 0 0 0 0 0 0 16 8.470356665 116.1823274 125.9891766 8.421116244 1 U 126867560 1 e 0 0 0 0 0 0 17 8.090558602 119.7352941 125.5715292 8.42637887 1 U 147990656 1 e 0 0 0 0 0 0 18 8.437335434 121.5705286 121.8009205 8.42495664 1 U 99185480 1 e 0 0 0 0 0 0 19 8.293320538 120.1763563 125.5464142 8.416137311 1 U 74420280 1 e 0 0 0 0 0 0 20 8.346123278 122.4388123 125.3647514 8.399779035 1 U 80967304 1 e 0 0 0 0 0 0 21 8.227364141 114.7935001 123.7619041 8.406378963 1 U 121135848 1 e 0 0 0 0 0 0 22 8.073511072 112.8759802 123.0127434 8.40282994 1 U 134607104 1 e 0 0 0 0 0 0 23 8.532721292 120.5474526 122.3374062 8.404328513 1 U 61210924 1 e 0 0 0 0 0 0 24 8.394132351 125.3524774 120.2180218 8.41213745 1 U 140104736 1 e 0 0 0 0 0 0 25 8.234151319 115.3776765 110.7915124 8.401721971 1 U 29686790 1 e 0 0 0 0 0 0 26 8.419375467 116.4277339 126.4380167 8.381439125 1 U 54399800 1 e 0 0 0 0 0 0 27 8.089709484 119.5411053 125.1497688 8.384185556 1 U 142131968 1 e 0 0 0 0 0 0 28 8.325035984 121.4139259 124.4100062 8.390633097 1 U 129480808 1 e 0 0 0 0 0 0 29 8.202477134 116.3832402 123.6095597 8.392979889 1 U 180628432 1 e 0 0 0 0 0 0 30 8.190441474 123.790434 119.9706382 8.390595603 1 U 79742144 1 e 0 0 0 0 0 0 31 8.465115642 121.9406429 126.9153561 8.374698253 1 U 110925040 1 e 0 0 0 0 0 0 32 8.269891399 116.7068036 123.020567 8.373650667 1 U 53386404 1 e 0 0 0 0 0 0 33 8.321012988 120.7689345 121.4340952 8.361205066 1 U 136696320 1 e 0 0 0 0 0 0 34 8.507376083 120.0890168 116.5246423 8.364417543 1 U 66741600 1 e 0 0 0 0 0 0 35 8.335012327 123.5735091 125.2516077 8.343303946 1 U 38829120 1 e 0 0 0 0 0 0 36 8.384738309 123.5879822 124.202869 8.342048409 1 U 211869952 1 e 0 0 0 0 0 0 37 8.17298536 115.278997 123.6043444 8.350448222 1 U 77722024 1 e 0 0 0 0 0 0 38 8.276666411 121.0170447 123.0481553 8.340867258 1 U 103181824 1 e 0 0 0 0 0 0 39 8.234396183 115.7065787 122.7234865 8.339216297 1 U 31217880 1 e 0 0 0 0 0 0 40 8.365653203 123.0047895 122.4860025 8.35313397 1 U 65245408 1 e 0 0 0 0 0 0 41 8.216901454 126.4672032 121.0969352 8.351432414 1 U 25055532 1 e 0 0 0 0 0 0 42 8.362013242 116.5322317 120.5646041 8.35674955 1 U 37549608 1 e 0 0 0 0 0 0 43 8.149270572 116.5539419 128.1678422 8.331750383 1 U 102103344 1 e 0 0 0 0 0 0 44 8.409027199 121.5916722 125.6007335 8.324853962 1 U 140922240 1 e 0 0 0 0 0 0 45 8.060023574 114.6958764 123.3680917 8.330094904 1 U 152458592 1 e 0 0 0 0 0 0 46 8.302127307 125.5627147 121.4202192 8.332747073 1 U 134156992 1 e 0 0 0 0 0 0 47 8.405313339 120.1987665 120.7694974 8.327863758 1 U 138963440 1 e 0 0 0 0 0 0 48 8.335202389 125.1950037 118.5215387 8.322981498 1 U 42765868 1 e 0 0 0 0 0 0 49 8.453427891 125.555779 110.4671048 8.326838006 1 U 69026536 1 e 0 0 0 0 0 0 50 8.351641275 121.4203645 109.1193647 8.326178615 1 U 160364816 1 e 0 0 0 0 0 0 51 8.490960842 120.6828353 121.7741315 8.312806344 1 U 27667542 1 e 0 0 0 0 0 0 52 8.323339546 123.3507816 120.9089336 8.303008244 1 U 152982256 1 e 0 0 0 0 0 0 53 8.102289041 123.8247647 120.5163364 8.312634683 1 U 225393920 1 e 0 0 0 0 0 0 54 8.610834222 124.6291135 120.1954027 8.301109579 1 U 109433744 1 e 0 0 0 0 0 0 55 8.115587798 120.4430197 126.7958771 8.279539423 1 U 144136448 1 e 0 0 0 0 0 0 56 8.31568627 118.4630266 125.1969848 8.29340891 1 U 22928154 1 e 0 0 0 0 0 0 57 8.18448802 126.4772198 121.6269369 8.283360093 1 U 175873776 1 e 0 0 0 0 0 0 58 8.369160443 126.4062657 121.0260814 8.281653869 1 U 81329704 1 e 0 0 0 0 0 0 59 8.357576267 124.300069 120.7808271 8.289957462 1 U 136878080 1 e 0 0 0 0 0 0 60 8.346389513 120.5464231 110.8091695 8.292643059 1 U 42728952 1 e 0 0 0 0 0 0 61 8.064928061 121.7388613 125.1767139 8.271960874 1 U 114558944 1 e 0 0 0 0 0 0 62 8.271425704 126.7732749 122.9320585 8.269441819 1 U 145273968 1 e 0 0 0 0 0 0 63 8.393037893 122.9944343 122.8992743 8.269245462 1 U 155554320 1 e 0 0 0 0 0 0 64 8.412053544 125.955493 118.7406645 8.27442286 1 U 137384192 1 e 0 0 0 0 0 0 65 8.389689346 119.9491763 116.7663744 8.274265353 1 U 48401732 1 e 0 0 0 0 0 0 66 8.203519805 121.9889724 115.5741033 8.26538805 1 U 64867224 1 e 0 0 0 0 0 0 67 8.41967487 125.5462024 123.4346623 8.256142579 1 U 110484776 1 e 0 0 0 0 0 0 68 8.194468277 124.4435627 122.3851359 8.239993911 1 U 217793312 1 e 0 0 0 0 0 0 69 8.319458688 109.1239303 120.5600156 8.25063255 1 U 130003736 1 e 0 0 0 0 0 0 70 8.490294645 110.3963876 115.7083276 8.239322323 1 U 24604534 1 e 0 0 0 0 0 0 71 8.231422472 122.3751101 107.645545 8.240941662 1 U 196059584 1 e 0 0 0 0 0 0 72 8.397377429 110.8257998 120.8307031 8.225590768 1 U 36650724 1 e 0 0 0 0 0 0 73 7.410825057 115.4769181 120.4754181 8.227459016 1 U 23349934 1 e 0 0 0 0 0 0 74 8.244493927 120.5423087 114.2384793 8.228787434 1 U 185649936 1 e 0 0 0 0 0 0 75 8.194984985 121.2211908 124.463971 8.20133381 1 U 190989040 1 e 0 0 0 0 0 0 76 7.960204815 120.1877437 121.9938292 8.210673394 1 U 110761208 1 e 0 0 0 0 0 0 77 8.268132331 118.7258295 121.2322249 8.202556973 1 U 175810208 1 e 0 0 0 0 0 0 78 8.507551175 125.4989326 120.675105 8.206428841 1 U 26011478 1 e 0 0 0 0 0 0 79 8.222192625 114.2269562 116.3963092 8.21064644 1 U 161624496 1 e 0 0 0 0 0 0 80 8.061637491 112.7126095 126.5056866 8.19087903 1 U 148881680 1 e 0 0 0 0 0 0 81 8.45887162 110.188193 123.8179413 8.197048299 1 U 57565320 1 e 0 0 0 0 0 0 82 8.462084589 123.1178604 115.3136849 8.171684426 1 U 24115302 1 e 0 0 0 0 0 0 83 8.258251204 115.5525856 116.5570079 8.157522513 1 U 80959152 1 e 0 0 0 0 0 0 84 8.335983269 125.5957283 120.4451471 8.122491695 1 U 145393824 1 e 0 0 0 0 0 0 85 8.295597214 120.9013896 123.8424716 8.11051997 1 U 189437744 1 e 0 0 0 0 0 0 86 8.04386145 118.6273573 121.8620286 8.105475234 1 U 87647064 1 e 0 0 0 0 0 0 87 8.440636478 121.3213451 121.4384861 8.103270891 1 U 93140472 1 e 0 0 0 0 0 0 88 8.404675813 124.6283295 119.7495129 8.096971671 1 U 219087776 1 e 0 0 0 0 0 0 89 8.315893736 124.1714902 119.5514043 8.097873044 1 U 184366480 1 e 0 0 0 0 0 0 90 8.407930201 125.5189532 112.8610385 8.081607978 1 U 108733288 1 e 0 0 0 0 0 0 91 8.097637935 121.8364577 121.7664466 8.073819068 1 U 118122376 1 e 0 0 0 0 0 0 92 8.2620141 122.8708843 114.6945527 8.067582038 1 U 130652200 1 e 0 0 0 0 0 0 93 8.119314459 123.5518402 112.7056227 8.068437333 1 U 158769616 1 e 0 0 0 0 0 0 94 8.431184936 119.915174 124.2629467 8.058546476 1 U 171797296 1 e 0 0 0 0 0 0 95 7.913448947 123.5453516 118.6284037 8.052195306 1 U 128216944 1 e 0 0 0 0 0 0 96 8.496860816 123.3135442 116.5965599 8.048676247 1 U 29099392 1 e 0 0 0 0 0 0 97 8.438117689 123.8947052 127.6560751 8.033803144 1 U 126285456 1 e 0 0 0 0 0 0 98 8.266760263 125.9823628 125.648825 8.009921582 1 U 35900368 1 e 0 0 0 0 0 0 99 8.39954688 118.9258007 120.1953365 7.970957912 1 U 152925392 1 e 0 0 0 0 0 0 100 8.407478347 118.5922711 123.5759403 7.923733565 1 U 140860784 1 e 0 0 0 0 0 0 101 8.400784669 117.176762 115.4303351 8.24587579 1 U 17314124 1 e 0 0 0 0 0 0 102 8.392047996 119.9418051 117.2276209 8.404899852 1 U 22887274 1 e 0 0 0 0 0 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 1H . 'not observed' 11363.637 Hz . . . . . . 52649 5 2 . . N 15 15N . 'not observed' 2838.505 Hz . . . . . . 52649 5 3 . . N 15 15N . 'not observed' 2838.505 Hz . . . . . . 52649 5 4 . . H 1 1H . 'not observed' 4801.643 Hz . . . . . . 52649 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 52649 5 2 $software_2 . . 52649 5 stop_ save_ ######################### # Other kinds of data # ######################### save_other_data_types_1 _Other_data_type_list.Sf_category other_data_types _Other_data_type_list.Sf_framecode other_data_types_1 _Other_data_type_list.Entry_ID 52649 _Other_data_type_list.ID 1 _Other_data_type_list.Name '4D HN(COCA)NH' _Other_data_type_list.Definition 'pulse program' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Chem_shift_reference_ID . _Other_data_type_list.Chem_shift_reference_label . _Other_data_type_list.Details 'pulse program for recording NUS 4D HN(COCA)NH' _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; # 1 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" # 1 "" # 1 "" # 1 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" :hncocannhgpwg4d2.suva :avance-version (15/02/27) :H(NCOCA)NNH :3D sequence with : inverse correlation for triple resonance using multiple : inept transfer steps : : F1(H,t1) -> F3(N,t2) -> F2 (C=O) : -> F2(Ca) -> F3(N,t3) -> F1(H,t4) : :on/off resonance Ca and C=O pulses using shaped pulse :phase sensitive (t1) :phase sensitive (t2) :phase sensitive (t3) :using semi-constant time in t1, t2 and t2 :water suppression using watergate sequence :(use parameterset HNCOCANNHGPWG3D.2) : :C. Bracken, A.G. Palmer & J. Cavanagh, J. Biomol. NMR 9, : 94-100 (1997) :S.C. Panchal, N.S. Bhavesh & R.V. Hosur, J. Biomol. NMR 20, : 135-147 (2001) :Z.-Y. J. Sun, D.P. Frueh, P. Selenko, J.C. Hoch & G. Wagner, : J. Biomol. NMR 33, 43-50 (2005) : :$CLASS=HighRes :$DIM=3D :$TYPE= :$SUBTYPE= :$COMMENT= prosol relations= # 35 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" :F1 - d0, d18, d28,in0, in16, in28 :F2 - d10,d14, d25,d12, in10,in12,in25,in14 :F3 - d20,d17,d29,d30,in20,in17,in29,in30 # 1 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Avance.incl" 1 :Avance4.incl : for AV 4 : :avance-version (16/08/18) : :$CLASS=HighRes Incl :$COMMENT= # 19 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Avance.incl" :setrtp0 denotes TimingController # 50 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Avance.incl" # 51 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Avance.incl" # 63 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Avance.incl" # 89 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Avance.incl" # 90 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Avance.incl" # 123 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Avance.incl" :#define LOWQ :#define HIGHQ :#define MIX_UP :#define MIX_DOWN # 136 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Avance.incl" :$Id: bmr52649_3.str,v 1.1 2024/10/30 02:05:24 hyao Exp $ # 41 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" 2 # 1 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Grad.incl" 1 :Grad4.incl - include file for Gradient Spectroscopy : for AV 4 : :avance-version (16/05/23) : :$CLASS=HighRes Incl :$COMMENT= # 26 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Grad.incl" define list EA= # 30 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Grad.incl" :$Id: bmr52649_3.str,v 1.1 2024/10/30 02:05:24 hyao Exp $ # 42 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" 2 # 1 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Delay.incl" 1 :Delay.incl - include file for commonly used delays : :version (13/08/07) : :$CLASS=HighRes Incl :$COMMENT= # 9 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Delay.incl" :general delays define delay DELTA define delay DELTA1 define delay DELTA2 define delay DELTA3 define delay DELTA4 define delay DELTA5 define delay DELTA6 define delay DELTA7 define delay DELTA8 define delay DELTA9 define delay DELTA10 define delay DELTA11 define delay DELTA12 define delay DELTA13 define delay DELTA14 define delay DELTA15 define delay DELTA16 define delay TAU define delay TAU1 define delay TAU2 define delay TAU3 define delay TAU4 define delay TAU5 define delay TAU6 define delay TAU7 define delay TAU8 define delay TAU9 # 40 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Delay.incl" define delay INCR1 define delay INCR2 define delay INCR3 define delay INCR4 define delay INCR5 define delay INCR6 :delays for centering pulses # 50 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Delay.incl" define delay CEN_HN1 define delay CEN_HN2 define delay CEN_HN3 define delay CEN_HC1 define delay CEN_HC2 define delay CEN_HC3 define delay CEN_HC4 define delay CEN_HP1 define delay CEN_HP2 define delay CEN_CN1 define delay CEN_CN2 define delay CEN_CN3 define delay CEN_CN4 define delay CEN_CP1 define delay CEN_CP2 :loop counters # 69 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Delay.incl" define loopcounter COUNTER define loopcounter SCALEF define loopcounter FACTOR1 define loopcounter FACTOR2 define loopcounter FACTOR3 define loopcounter FACTOR4 define loopcounter FACTOR5 define loopcounter FACTOR6 # 80 "/root/.topspin-BladeEpu/local_acqu/ppDirs/Delay.incl" :$Id: bmr52649_3.str,v 1.1 2024/10/30 02:05:24 hyao Exp $ # 43 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" 2 "p2=p1*2" "p22=p21*2" "d11=30m" # 49 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" "d21=5.5m" "d22=4.5m" "d23=12.4m" "d26=2.3m" "d27=12.5m" "d0=d26" "d10=d23/2-p14/2" "d14=3u" "d12=d23/2+p14/2+d14" "d17=3u" "d28=3u" "d20=d23/2-p14/2" "d18=d26+p22+d28" "d25=d23/2-p14/2-p26-d21-4u" "d29=d23/2-p14/2-p26-d21-4u" "d30=d23/2+p14/2+d17" # 68 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" "in0=inf1/2" "in10=inf2/4" "in20=inf3/4" "FACTOR1=d18*10000000*2/td1" "INCR1=FACTOR1/10000000" "if ( INCR1 > in0 ) { in18 = in0; } else { in18 = INCR1; }" "if ( INCR1 > in0 ) { in28 = 0; } else { in28=in0-INCR1; }" # 79 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" "FACTOR2=d12*10000000*2/td2" "INCR2=FACTOR2/10000000" "if ( INCR2 > in10 ) { in14 = 0; } else { in14=in0-INCR2; }" "if ( INCR2 > in10 ) { in12 = in10; } else { in12 = INCR2; }" "in25=in10" # 87 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" "FACTOR3=d30*10000000*2/td3" "INCR3=FACTOR3/10000000" "if ( INCR3 > in20 ) { in17 = 0; } else { in17=in20-INCR3; }" "if ( INCR3 > in20 ) { in30 = in20; } else { in30 = INCR3; }" "in29=in20" # 95 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" "DELTA1=d23-d21-p26-4u" "DELTA2=d27-d22+4u" "DELTA3=d26-p16-d16-p11-12u" "spoff2=0" "spoff3=0" "spoff5=bf2*((cnst22-cnst21)/1000000)" "spoff7=bf2*((cnst21-cnst22)/1000000)" "spoff8=0" "spoff9=0" # 1 "mc_line 109 file /root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva exp. def. part of mc cmd. before ze" : dimension 4D; AQ_mode (F3) States-TPPI (F2) States-TPPI (F1) States-TPPI define delay MCWRK define delay MCREST define delay d0orig "d0orig=d0" define delay d18orig "d18orig=d18" define delay d28orig "d28orig=d28" define delay d10orig "d10orig=d10" define delay d14orig "d14orig=d14" define delay d25orig "d25orig=d25" define delay d12orig "d12orig=d12" define delay d20orig "d20orig=d20" define delay d17orig "d17orig=d17" define delay d29orig "d29orig=d29" define delay d30orig "d30orig=d30" define list SPARSELIST = <$NUSLIST> define loopcounter t3loop "t3loop=0" define loopcounter t2loop "t2loop=0" define loopcounter t1loop "t1loop=0" define loopcounter ph1loop "ph1loop=0" define loopcounter ph2loop "ph2loop=0" define loopcounter ph3loop "ph3loop=0" define loopcounter STNCNT "STNCNT=SPARSELIST.len/3" "MCREST = d11 - d11" "MCWRK = 0.025641*d11" # 109 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" # 109 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" 1 d11 ze # 1 "mc_line 109 file /root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva exp. def. of mc cmd. after ze" LBLAV, MCWRK MCWRK "t3loop = SPARSELIST" MCWRK SPARSELIST.inc MCWRK "ph3loop = 2 * (t3loop % 2)" MCWRK "t2loop = SPARSELIST" MCWRK SPARSELIST.inc MCWRK "ph2loop = 2 * (t2loop % 2)" MCWRK "t1loop = SPARSELIST" MCWRK SPARSELIST.inc MCWRK "ph1loop = 2 * (t1loop % 2)" "d0=d0orig + t1loop * in0 " "d18=d18orig - t1loop * in18 " "d28=d28orig + t1loop * in28 " "phval3 = (ph1loop % 4) * 90" "phval13 = (ph1loop % 4) * 90" "phval3 = (phval3 + t1loop * 180)%360" MCWRK ip3 + phval3 "phval13 = (phval13 + t1loop * 180)%360" MCWRK ip13 + phval13 "d10=d10orig + t2loop * in10 " "d14=d14orig + t2loop * in14 " "d25=d25orig + t2loop * in25 " "d12=d12orig - t2loop * in12 " "phval23 = (ph2loop % 4) * 90" MCWRK ip23 + phval23 "d20=d20orig + t3loop * in20 " "d17=d17orig + t3loop * in17 " "d29=d29orig + t3loop * in29 " "d30=d30orig - t3loop * in30 " "phval5 = (ph3loop % 4) * -90" MCWRK ip5 + phval5 # 110 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" d11 pl16:f3 # 1 "mc_line 111 file /root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva exp. start label for mc cmd." 2 MCWRK * 6 do:f3 LBLF3, MCWRK * 8 LBLF2, MCWRK * 8 LBLF1, MCWRK * 16 LBLSTN, MCWRK MCREST # 112 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" 3 d1 pl1:f1 fq=cnst21(bf ppm):f2 50u setrtp0|0 ctrlgrad 0 20u pl1:f1 pl3:f3 (p11:sp1 ph13:r):f1 2u 2u pl1:f1 (p1 ph3) d0 (p22 ph1):f3 d28 (p2 ph1) d18 (p1 ph2) 4u (p11:sp1 ph2:r):f1 4u p16:gp1 d16 (p21 ph23):f3 d21 pl19:f1 (p26 ph7):f1 4u cpds1:f1 ph1 ;==================== d25 (p14:sp5 ph1):f2 d10 (p14:sp3 ph1):f2 d14 (p14:sp5 ph1):f2 d14 (p22 ph1):f3 d12 (p14:sp5 ph1):f2 d12 ;; DELTA1 ;; (center (p14:sp3 ph1):f2 (p22 ph1):f3 ) ;; d23 ;====================== (p21 ph1):f3 4u do:f1 (p26 ph2):f1 4u p16:gp2 d16 (p26 ph7):f1 20u cpds1:f1 ph1 # 162 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" (p13:sp2 ph4):f2 d22 (p14:sp5 ph1):f2 4u (p14:sp3 ph1):f2 d22 (p14:sp5 ph1):f2 4u (p13:sp8 ph2):f2 4u do:f1 (p26 ph2):f1 4u p16:gp3 d16 fq=cnst22(bf ppm):f2 (p26 ph7):f1 20u cpds1:f1 ph1 (p13:sp2 ph1):f2 d22 d27 (p14:sp7 ph1):f2 DELTA2 (center (p24:sp9 ph1):f2 (p22 ph8):f3 ) d27 (p14:sp7 ph1):f2 d27 (p13:sp8 ph2):f2 # 191 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" 4u do:f1 (p26 ph2):f1 4u p16:gp4 d16 (p26 ph7):f1 20u cpds1:f1 ph1 (p21 ph5):f3 d30 (p14:sp7 ph1):f2 d30 (p22 ph8):f3 d17 (p14:sp7 ph1):f2 d17 (p14:sp3 ph1):f2 d20 (p14:sp7 ph1):f2 d29 4u do:f1 (p26 ph2):f1 d21 (p21 ph1):f3 p16:gp5 d16 (p11:sp1 ph6):f1 4u 4u pl1:f1 # 222 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" (p1 ph1) 4u p16:gp6 d16 DELTA3 (p11:sp1 ph6):f1 4u 4u pl1:f1 (center (p2 ph1) (p22 ph1):f3 ) 4u (p11:sp1 ph6):f1 4u DELTA3 p16:gp6 d16 pl16:f3 4u setrtp0^0 ctrlgrad 4047 go=2 ph31 cpd3:f3 # 1 "mc_line 240 file /root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva exp. mc cmd. in line" MCWRK do:f3 wr #0 if #0 zd MCWRK "ph3loop+=1" "d0=d0orig + t1loop * in0 " "d18=d18orig - t1loop * in18 " "d28=d28orig + t1loop * in28 " "phval3 = (ph1loop % 4) * 90" "phval13 = (ph1loop % 4) * 90" "phval3 = (phval3 + t1loop * 180)%360" MCWRK ip3 + phval3 "phval13 = (phval13 + t1loop * 180)%360" MCWRK ip13 + phval13 "d10=d10orig + t2loop * in10 " "d14=d14orig + t2loop * in14 " "d25=d25orig + t2loop * in25 " "d12=d12orig - t2loop * in12 " "phval23 = (ph2loop % 4) * 90" MCWRK ip23 + phval23 "d20=d20orig + t3loop * in20 " "d17=d17orig + t3loop * in17 " "d29=d29orig + t3loop * in29 " "d30=d30orig - t3loop * in30 " "phval5 = (ph3loop % 4) * -90" MCWRK ip5 + phval5 lo to LBLF3 times 2 MCWRK MCWRK "ph3loop-=2" MCWRK MCWRK "ph2loop+=1" "d0=d0orig + t1loop * in0 " "d18=d18orig - t1loop * in18 " "d28=d28orig + t1loop * in28 " "phval3 = (ph1loop % 4) * 90" "phval13 = (ph1loop % 4) * 90" "phval3 = (phval3 + t1loop * 180)%360" MCWRK ip3 + phval3 "phval13 = (phval13 + t1loop * 180)%360" MCWRK ip13 + phval13 "d10=d10orig + t2loop * in10 " "d14=d14orig + t2loop * in14 " "d25=d25orig + t2loop * in25 " "d12=d12orig - t2loop * in12 " "phval23 = (ph2loop % 4) * 90" MCWRK ip23 + phval23 "d20=d20orig + t3loop * in20 " "d17=d17orig + t3loop * in17 " "d29=d29orig + t3loop * in29 " "d30=d30orig - t3loop * in30 " "phval5 = (ph3loop % 4) * -90" MCWRK ip5 + phval5 lo to LBLF2 times 2 MCWRK MCWRK "ph2loop-=2" MCWRK MCWRK "ph1loop+=1" "d0=d0orig + t1loop * in0 " "d18=d18orig - t1loop * in18 " "d28=d28orig + t1loop * in28 " "phval3 = (ph1loop % 4) * 90" "phval13 = (ph1loop % 4) * 90" "phval3 = (phval3 + t1loop * 180)%360" MCWRK ip3 + phval3 "phval13 = (phval13 + t1loop * 180)%360" MCWRK ip13 + phval13 "d10=d10orig + t2loop * in10 " "d14=d14orig + t2loop * in14 " "d25=d25orig + t2loop * in25 " "d12=d12orig - t2loop * in12 " "phval23 = (ph2loop % 4) * 90" MCWRK ip23 + phval23 "d20=d20orig + t3loop * in20 " "d17=d17orig + t3loop * in17 " "d29=d29orig + t3loop * in29 " "d30=d30orig - t3loop * in30 " "phval5 = (ph3loop % 4) * -90" MCWRK ip5 + phval5 lo to LBLF1 times 2 MCWRK MCWRK "ph1loop-=2" MCWRK MCWRK "t3loop = SPARSELIST" MCWRK SPARSELIST.inc MCWRK "ph3loop = 2 * (t3loop % 2)" MCWRK "t2loop = SPARSELIST" MCWRK SPARSELIST.inc MCWRK "ph2loop = 2 * (t2loop % 2)" MCWRK "t1loop = SPARSELIST" MCWRK SPARSELIST.inc MCWRK "ph1loop = 2 * (t1loop % 2)" "d0=d0orig + t1loop * in0 " "d18=d18orig - t1loop * in18 " "d28=d28orig + t1loop * in28 " "phval3 = (ph1loop % 4) * 90" "phval13 = (ph1loop % 4) * 90" "phval3 = (phval3 + t1loop * 180)%360" MCWRK ip3 + phval3 "phval13 = (phval13 + t1loop * 180)%360" MCWRK ip13 + phval13 "d10=d10orig + t2loop * in10 " "d14=d14orig + t2loop * in14 " "d25=d25orig + t2loop * in25 " "d12=d12orig - t2loop * in12 " "phval23 = (ph2loop % 4) * 90" MCWRK ip23 + phval23 "d20=d20orig + t3loop * in20 " "d17=d17orig + t3loop * in17 " "d29=d29orig + t3loop * in29 " "d30=d30orig - t3loop * in30 " "phval5 = (ph3loop % 4) * -90" MCWRK ip5 + phval5 lo to LBLSTN times STNCNT MCWRK rf #0 SPARSELIST.res lo to LBLAV times tdav # 244 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" exit # 247 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" ph1=0 ph2=1 ph3=0 0 0 0 0 0 0 0 2 2 2 2 2 2 2 2 ph4=0 2 ph5=0 0 2 2 ph6=2 ph7=3 ph8=0 0 0 0 2 2 2 2 ph13=2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 ph23=0 ph31=0 2 2 0 0 2 2 0 2 0 0 2 2 0 0 2 :pl1 : f1 channel - power level for pulse (default) :pl3 : f3 channel - power level for pulse (default) :pl16: f3 channel - power level for CPD/BB decoupling :pl19: f1 channel - power level for CPD/BB decoupling :sp1: f1 channel - shaped pulse 90 degree (H2O on resonance) :sp2: f2 channel - shaped pulse 90 degree (on resonance) :sp3: f2 channel - shaped pulse 180 degree (on resonance) :sp5: f2 channel - shaped pulse 180 degree (Ca off resonance) :sp7: f2 channel - shaped pulse 180 degree (C=O off resonance) :sp8: f2 channel - shaped pulse 90 degree (on resonance) : for time reversed pulse :sp9: f2 channel - shaped pulse 180 degree (Ca on resonance) : sp9 requires higher selectivity - refocussing Calpha only :p1 : f1 channel - 90 degree high power pulse :p2 : f1 channel - 180 degree high power pulse :p11: f1 channel - 90 degree shaped pulse [2 msec] :p13: f2 channel - 90 degree shaped pulse :p14: f2 channel - 180 degree shaped pulse :p16: homospoil/gradient pulse [1 msec] :p21: f3 channel - 90 degree high power pulse :p22: f3 channel - 180 degree high power pulse :p24: f2 channel - 180 degree shaped pulse (Ca, selective) :p26: f1 channel - 90 degree pulse at pl19 :d0 : incremented delay (F1 in 4D) = d26 :d1 : relaxation delay; 1-5 * T1 :d20: incremented delay (F2 in 4D) = d23/2-p14/2 :d11: delay for disk I/O [30 msec] :d12: decremented delay (F2 in 4D) = d23/2+p14/2+d14 :d14: incremented delay (F2 in 4D) [3 usec] :d16: delay for homospoil/gradient recovery :d17: incremented delay (F2 in 4D) [3 usec] :d18: decremented delay (F1 in 4D) = d26+p22+d28 :d21: 1/(2J(NH) [5.5 msec] :d22: 1/(4J(COCa)) [4.5 msec] :d23: 1/(4J(NCa) [12.4 msec] :d25: incremented delay (F2 in 4D) = d23/2-p14/2-p26-d21-4u :d26: 1/(4J'(NH) [2.3 msec] :d27: 1/(4J`(NCa) [12.5 msec] :d28: incremented delay (F1 in 4D) [3 usec] :d29: incremented delay (F2 in 4D) = d23/2-p14/2-p26-d21-4u :d30: decremented delay (F2 in 4D) = d23/2+p14/2+d17 :cnst21: CO chemical shift (offset, in ppm) :cnst22: Calpha chemical shift (offset, in ppm) :o2p: Calpha chemical shift (cnst22) :inf1: 1/SW(H) = 2 * DW(H) :inf2: 1/SW(N) = 2 * DW(N) :in0: 1/(2 * SW(H)) = DW(H) :nd0: 2 :in20: 1/(4 * SW(N)) = (1/2) DW(N) :nd20: 4 :in17: = (1 - k2) * in20 :in20: = k1 * in0 :in28: = (1 - k1) * in0 :in29: = in20 :in30: = k2 * in20 :ns: 8 * n :ds: >= 16 :td1: number of experiments in F1 :td2: number of experiments in F2 :td3: number of experiments in F2 :FnMODE: States-TPPI (or TPPI) in F1 :FnMODE: States-TPPI (or TPPI) in F2 :FnMODE: States-TPPI (or TPPI) in F3 :cpds1: decoupling according to sequence defined by cpdprg1 :cpd3: decoupling according to sequence defined by cpdprg3 :pcpd1: f1 channel - 90 degree pulse for decoupling sequence :pcpd3: f3 channel - 90 degree pulse for decoupling sequence # 329 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" :for z-only gradients: :gpz1: 50% :gpz2: 20% :gpz3: 40% :gpz4: 10% :gpz5: 60% :gpz6: 30% :use gradient files: :gpnam1: SMSQ10.100 :gpnam2: SMSQ10.100 :gpnam3: SMSQ10.100 :gpnam4: SMSQ10.100 :gpnam5: SMSQ10.100 :gpnam6: SMSQ10.100 # 347 "/root/.topspin-BladeEpu/local_acqu/ppDirs/hncocannhgpwg4d2.suva" :$Id: bmr52649_3.str,v 1.1 2024/10/30 02:05:24 hyao Exp $ ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 5 '5D HN(CA)CONH' . . . 52649 1 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 2 $software_2 . . 52649 1 stop_ save_