data_51982 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51982 _Entry.Title ; Chemical shifts for Amelotin (25-130) at 2 kbar ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-05-28 _Entry.Accession_date 2023-05-28 _Entry.Last_release_date 2023-05-30 _Entry.Original_release_date 2023-05-30 _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 'Sai Chaitanya' Chiliveri . . . 0000-0002-2113-1021 51982 2 Ad Bax . . . 0000-0002-9809-5700 51982 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51982 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 224 51982 '15N chemical shifts' 106 51982 '1H chemical shifts' 106 51982 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 . . 2023-10-03 . original BMRB . 51982 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51981 'Backbone chemical shifts of Amelotin at 2 kbar' 51982 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51982 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37548612 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Experimental NOE, Chemical Shift, and Proline Isomerization Data Provide Detailed Insights into Amelotin Oligomerization ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 145 _Citation.Journal_issue 32 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 18063 _Citation.Page_last 18074 _Citation.Year 2023 _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 'Sai Chaitanya' Chiliveri S. C. . . 51982 1 2 Yang Shen Y. . . . 51982 1 3 James Baber J. L. . . 51982 1 4 Jinfa Ying J. . . . 51982 1 5 Vatsala Sagar V. . . . 51982 1 6 Graeme Wistow G. . . . 51982 1 7 Philip Anfinrud P. . . . 51982 1 8 Ad Bax A. . . . 51982 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51982 _Assembly.ID 1 _Assembly.Name Amelotin(25-130) _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Amelotin(25-130) 1 $entity_1 . . yes native no no . . . 51982 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51982 _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 ; MNQQQSNQVFPSLSLIPLTQ MLTLGPDLHLLNPAAGMTPG TQTHPLTLGGLNVQQQLHPH VLPIFVTQLGAQGTILSSEE LPQIFTSLIIHSLFPGGILP TSQAGANGSWGSHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 118 _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 . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 24 MET . 51982 1 2 25 ASN . 51982 1 3 26 GLN . 51982 1 4 27 GLN . 51982 1 5 28 GLN . 51982 1 6 29 SER . 51982 1 7 30 ASN . 51982 1 8 31 GLN . 51982 1 9 32 VAL . 51982 1 10 33 PHE . 51982 1 11 34 PRO . 51982 1 12 35 SER . 51982 1 13 36 LEU . 51982 1 14 37 SER . 51982 1 15 38 LEU . 51982 1 16 39 ILE . 51982 1 17 40 PRO . 51982 1 18 41 LEU . 51982 1 19 42 THR . 51982 1 20 43 GLN . 51982 1 21 44 MET . 51982 1 22 45 LEU . 51982 1 23 46 THR . 51982 1 24 47 LEU . 51982 1 25 48 GLY . 51982 1 26 49 PRO . 51982 1 27 50 ASP . 51982 1 28 51 LEU . 51982 1 29 52 HIS . 51982 1 30 53 LEU . 51982 1 31 54 LEU . 51982 1 32 55 ASN . 51982 1 33 56 PRO . 51982 1 34 57 ALA . 51982 1 35 58 ALA . 51982 1 36 59 GLY . 51982 1 37 60 MET . 51982 1 38 61 THR . 51982 1 39 62 PRO . 51982 1 40 63 GLY . 51982 1 41 64 THR . 51982 1 42 65 GLN . 51982 1 43 66 THR . 51982 1 44 67 HIS . 51982 1 45 68 PRO . 51982 1 46 69 LEU . 51982 1 47 70 THR . 51982 1 48 71 LEU . 51982 1 49 72 GLY . 51982 1 50 73 GLY . 51982 1 51 74 LEU . 51982 1 52 75 ASN . 51982 1 53 76 VAL . 51982 1 54 77 GLN . 51982 1 55 78 GLN . 51982 1 56 79 GLN . 51982 1 57 80 LEU . 51982 1 58 81 HIS . 51982 1 59 82 PRO . 51982 1 60 83 HIS . 51982 1 61 84 VAL . 51982 1 62 85 LEU . 51982 1 63 86 PRO . 51982 1 64 87 ILE . 51982 1 65 88 PHE . 51982 1 66 89 VAL . 51982 1 67 90 THR . 51982 1 68 91 GLN . 51982 1 69 92 LEU . 51982 1 70 93 GLY . 51982 1 71 94 ALA . 51982 1 72 95 GLN . 51982 1 73 96 GLY . 51982 1 74 97 THR . 51982 1 75 98 ILE . 51982 1 76 99 LEU . 51982 1 77 100 SER . 51982 1 78 101 SER . 51982 1 79 102 GLU . 51982 1 80 103 GLU . 51982 1 81 104 LEU . 51982 1 82 105 PRO . 51982 1 83 106 GLN . 51982 1 84 107 ILE . 51982 1 85 108 PHE . 51982 1 86 109 THR . 51982 1 87 110 SER . 51982 1 88 111 LEU . 51982 1 89 112 ILE . 51982 1 90 113 ILE . 51982 1 91 114 HIS . 51982 1 92 115 SER . 51982 1 93 116 LEU . 51982 1 94 117 PHE . 51982 1 95 118 PRO . 51982 1 96 119 GLY . 51982 1 97 120 GLY . 51982 1 98 121 ILE . 51982 1 99 122 LEU . 51982 1 100 123 PRO . 51982 1 101 124 THR . 51982 1 102 125 SER . 51982 1 103 126 GLN . 51982 1 104 127 ALA . 51982 1 105 128 GLY . 51982 1 106 129 ALA . 51982 1 107 130 ASN . 51982 1 108 131 GLY . 51982 1 109 132 SER . 51982 1 110 133 TRP . 51982 1 111 134 GLY . 51982 1 112 135 SER . 51982 1 113 136 HIS . 51982 1 114 137 HIS . 51982 1 115 138 HIS . 51982 1 116 139 HIS . 51982 1 117 140 HIS . 51982 1 118 141 HIS . 51982 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51982 1 . ASN 2 2 51982 1 . GLN 3 3 51982 1 . GLN 4 4 51982 1 . GLN 5 5 51982 1 . SER 6 6 51982 1 . ASN 7 7 51982 1 . GLN 8 8 51982 1 . VAL 9 9 51982 1 . PHE 10 10 51982 1 . PRO 11 11 51982 1 . SER 12 12 51982 1 . LEU 13 13 51982 1 . SER 14 14 51982 1 . LEU 15 15 51982 1 . ILE 16 16 51982 1 . PRO 17 17 51982 1 . LEU 18 18 51982 1 . THR 19 19 51982 1 . GLN 20 20 51982 1 . MET 21 21 51982 1 . LEU 22 22 51982 1 . THR 23 23 51982 1 . LEU 24 24 51982 1 . GLY 25 25 51982 1 . PRO 26 26 51982 1 . ASP 27 27 51982 1 . LEU 28 28 51982 1 . HIS 29 29 51982 1 . LEU 30 30 51982 1 . LEU 31 31 51982 1 . ASN 32 32 51982 1 . PRO 33 33 51982 1 . ALA 34 34 51982 1 . ALA 35 35 51982 1 . GLY 36 36 51982 1 . MET 37 37 51982 1 . THR 38 38 51982 1 . PRO 39 39 51982 1 . GLY 40 40 51982 1 . THR 41 41 51982 1 . GLN 42 42 51982 1 . THR 43 43 51982 1 . HIS 44 44 51982 1 . PRO 45 45 51982 1 . LEU 46 46 51982 1 . THR 47 47 51982 1 . LEU 48 48 51982 1 . GLY 49 49 51982 1 . GLY 50 50 51982 1 . LEU 51 51 51982 1 . ASN 52 52 51982 1 . VAL 53 53 51982 1 . GLN 54 54 51982 1 . GLN 55 55 51982 1 . GLN 56 56 51982 1 . LEU 57 57 51982 1 . HIS 58 58 51982 1 . PRO 59 59 51982 1 . HIS 60 60 51982 1 . VAL 61 61 51982 1 . LEU 62 62 51982 1 . PRO 63 63 51982 1 . ILE 64 64 51982 1 . PHE 65 65 51982 1 . VAL 66 66 51982 1 . THR 67 67 51982 1 . GLN 68 68 51982 1 . LEU 69 69 51982 1 . GLY 70 70 51982 1 . ALA 71 71 51982 1 . GLN 72 72 51982 1 . GLY 73 73 51982 1 . THR 74 74 51982 1 . ILE 75 75 51982 1 . LEU 76 76 51982 1 . SER 77 77 51982 1 . SER 78 78 51982 1 . GLU 79 79 51982 1 . GLU 80 80 51982 1 . LEU 81 81 51982 1 . PRO 82 82 51982 1 . GLN 83 83 51982 1 . ILE 84 84 51982 1 . PHE 85 85 51982 1 . THR 86 86 51982 1 . SER 87 87 51982 1 . LEU 88 88 51982 1 . ILE 89 89 51982 1 . ILE 90 90 51982 1 . HIS 91 91 51982 1 . SER 92 92 51982 1 . LEU 93 93 51982 1 . PHE 94 94 51982 1 . PRO 95 95 51982 1 . GLY 96 96 51982 1 . GLY 97 97 51982 1 . ILE 98 98 51982 1 . LEU 99 99 51982 1 . PRO 100 100 51982 1 . THR 101 101 51982 1 . SER 102 102 51982 1 . GLN 103 103 51982 1 . ALA 104 104 51982 1 . GLY 105 105 51982 1 . ALA 106 106 51982 1 . ASN 107 107 51982 1 . GLY 108 108 51982 1 . SER 109 109 51982 1 . TRP 110 110 51982 1 . GLY 111 111 51982 1 . SER 112 112 51982 1 . HIS 113 113 51982 1 . HIS 114 114 51982 1 . HIS 115 115 51982 1 . HIS 116 116 51982 1 . HIS 117 117 51982 1 . HIS 118 118 51982 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 51982 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51982 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 51982 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28a . . . 51982 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51982 _Sample.ID 1 _Sample.Name 'Triple Labeled Sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Amelotin(25-130) '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 50 . . uM . . . . 51982 1 2 'sodium acetate' 'natural abundance' . . . . . . 30 . . mM . . . . 51982 1 3 NaCl 'natural abundance' . . . . . . 70 . . mM . . . . 51982 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 51982 _Sample_condition_list.ID 1 _Sample_condition_list.Name Sample_Conditions_I _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' 100 . mM 51982 1 pH 4.6 . pH 51982 1 pressure 2000 . bar 51982 1 temperature 288 . K 51982 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51982 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51982 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51982 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51982 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51982 _Software.ID 3 _Software.Type . _Software.Name SMILE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51982 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51982 _Software.ID 4 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51982 4 'data analysis' . 51982 4 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 51982 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 51982 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51982 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51982 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51982 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 51982 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Shifts-I _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 . . . . . 51982 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51982 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51982 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 51982 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Shifts-I _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51982 1 2 '3D HNCO' . . . 51982 1 3 '3D HNCA' . . . 51982 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 . . 51982 1 2 $software_2 . . 51982 1 3 $software_3 . . 51982 1 4 $software_4 . . 51982 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET C C 13 172.297 . . . . . . . . 24 M C . 51982 1 2 . 1 . 1 1 1 MET CA C 13 54.476 . . . . . . . . 24 M CA . 51982 1 3 . 1 . 1 2 2 ASN H H 1 8.997 . . . . . . . . 25 N H . 51982 1 4 . 1 . 1 2 2 ASN C C 13 174.930 . . . . . . . . 25 N C . 51982 1 5 . 1 . 1 2 2 ASN CA C 13 52.841 . . . . . . . . 25 N CA . 51982 1 6 . 1 . 1 2 2 ASN N N 15 122.389 . . . . . . . . 25 N N . 51982 1 7 . 1 . 1 3 3 GLN H H 1 8.721 . . . . . . . . 26 Q H . 51982 1 8 . 1 . 1 3 3 GLN C C 13 176.030 . . . . . . . . 26 Q C . 51982 1 9 . 1 . 1 3 3 GLN CA C 13 55.628 . . . . . . . . 26 Q CA . 51982 1 10 . 1 . 1 3 3 GLN N N 15 121.890 . . . . . . . . 26 Q N . 51982 1 11 . 1 . 1 4 4 GLN H H 1 8.593 . . . . . . . . 27 Q H . 51982 1 12 . 1 . 1 4 4 GLN C C 13 176.183 . . . . . . . . 27 Q C . 51982 1 13 . 1 . 1 4 4 GLN CA C 13 55.594 . . . . . . . . 27 Q CA . 51982 1 14 . 1 . 1 4 4 GLN N N 15 122.096 . . . . . . . . 27 Q N . 51982 1 15 . 1 . 1 5 5 GLN H H 1 8.583 . . . . . . . . 28 Q H . 51982 1 16 . 1 . 1 5 5 GLN C C 13 176.222 . . . . . . . . 28 Q C . 51982 1 17 . 1 . 1 5 5 GLN CA C 13 55.397 . . . . . . . . 28 Q CA . 51982 1 18 . 1 . 1 5 5 GLN N N 15 122.238 . . . . . . . . 28 Q N . 51982 1 19 . 1 . 1 6 6 SER H H 1 8.565 . . . . . . . . 29 S H . 51982 1 20 . 1 . 1 6 6 SER C C 13 174.459 . . . . . . . . 29 S C . 51982 1 21 . 1 . 1 6 6 SER CA C 13 57.942 . . . . . . . . 29 S CA . 51982 1 22 . 1 . 1 6 6 SER N N 15 117.624 . . . . . . . . 29 S N . 51982 1 23 . 1 . 1 7 7 ASN H H 1 8.586 . . . . . . . . 30 N H . 51982 1 24 . 1 . 1 7 7 ASN C C 13 175.023 . . . . . . . . 30 N C . 51982 1 25 . 1 . 1 7 7 ASN CA C 13 52.870 . . . . . . . . 30 N CA . 51982 1 26 . 1 . 1 7 7 ASN N N 15 120.836 . . . . . . . . 30 N N . 51982 1 27 . 1 . 1 8 8 GLN H H 1 8.335 . . . . . . . . 31 Q H . 51982 1 28 . 1 . 1 8 8 GLN C C 13 175.471 . . . . . . . . 31 Q C . 51982 1 29 . 1 . 1 8 8 GLN CA C 13 55.264 . . . . . . . . 31 Q CA . 51982 1 30 . 1 . 1 8 8 GLN N N 15 120.859 . . . . . . . . 31 Q N . 51982 1 31 . 1 . 1 9 9 VAL H H 1 8.199 . . . . . . . . 32 V H . 51982 1 32 . 1 . 1 9 9 VAL C C 13 175.604 . . . . . . . . 32 V C . 51982 1 33 . 1 . 1 9 9 VAL CA C 13 61.492 . . . . . . . . 32 V CA . 51982 1 34 . 1 . 1 9 9 VAL N N 15 122.190 . . . . . . . . 32 V N . 51982 1 35 . 1 . 1 10 10 PHE H H 1 8.546 . . . . . . . . 33 F H . 51982 1 36 . 1 . 1 10 10 PHE CA C 13 55.067 . . . . . . . . 33 F CA . 51982 1 37 . 1 . 1 10 10 PHE N N 15 125.311 . . . . . . . . 33 F N . 51982 1 38 . 1 . 1 11 11 PRO C C 13 176.958 . . . . . . . . 34 P C . 51982 1 39 . 1 . 1 11 11 PRO CA C 13 62.693 . . . . . . . . 34 P CA . 51982 1 40 . 1 . 1 12 12 SER H H 1 8.523 . . . . . . . . 35 S H . 51982 1 41 . 1 . 1 12 12 SER C C 13 174.791 . . . . . . . . 35 S C . 51982 1 42 . 1 . 1 12 12 SER CA C 13 57.815 . . . . . . . . 35 S CA . 51982 1 43 . 1 . 1 12 12 SER N N 15 116.620 . . . . . . . . 35 S N . 51982 1 44 . 1 . 1 13 13 LEU H H 1 8.456 . . . . . . . . 36 L H . 51982 1 45 . 1 . 1 13 13 LEU C C 13 177.504 . . . . . . . . 36 L C . 51982 1 46 . 1 . 1 13 13 LEU CA C 13 54.798 . . . . . . . . 36 L CA . 51982 1 47 . 1 . 1 13 13 LEU N N 15 124.650 . . . . . . . . 36 L N . 51982 1 48 . 1 . 1 14 14 SER H H 1 8.391 . . . . . . . . 37 S H . 51982 1 49 . 1 . 1 14 14 SER C C 13 174.364 . . . . . . . . 37 S C . 51982 1 50 . 1 . 1 14 14 SER CA C 13 57.715 . . . . . . . . 37 S CA . 51982 1 51 . 1 . 1 14 14 SER N N 15 116.859 . . . . . . . . 37 S N . 51982 1 52 . 1 . 1 15 15 LEU H H 1 8.355 . . . . . . . . 38 L H . 51982 1 53 . 1 . 1 15 15 LEU C C 13 177.134 . . . . . . . . 38 L C . 51982 1 54 . 1 . 1 15 15 LEU CA C 13 54.636 . . . . . . . . 38 L CA . 51982 1 55 . 1 . 1 15 15 LEU N N 15 124.596 . . . . . . . . 38 L N . 51982 1 56 . 1 . 1 16 16 ILE H H 1 8.205 . . . . . . . . 39 I H . 51982 1 57 . 1 . 1 16 16 ILE CA C 13 58.207 . . . . . . . . 39 I CA . 51982 1 58 . 1 . 1 16 16 ILE N N 15 123.609 . . . . . . . . 39 I N . 51982 1 59 . 1 . 1 17 17 PRO C C 13 177.024 . . . . . . . . 40 P C . 51982 1 60 . 1 . 1 17 17 PRO CA C 13 62.607 . . . . . . . . 40 P CA . 51982 1 61 . 1 . 1 18 18 LEU H H 1 8.505 . . . . . . . . 41 L H . 51982 1 62 . 1 . 1 18 18 LEU C C 13 178.022 . . . . . . . . 41 L C . 51982 1 63 . 1 . 1 18 18 LEU CA C 13 55.180 . . . . . . . . 41 L CA . 51982 1 64 . 1 . 1 18 18 LEU N N 15 123.164 . . . . . . . . 41 L N . 51982 1 65 . 1 . 1 19 19 THR H H 1 8.208 . . . . . . . . 42 T H . 51982 1 66 . 1 . 1 19 19 THR C C 13 174.601 . . . . . . . . 42 T C . 51982 1 67 . 1 . 1 19 19 THR CA C 13 61.516 . . . . . . . . 42 T CA . 51982 1 68 . 1 . 1 19 19 THR N N 15 114.551 . . . . . . . . 42 T N . 51982 1 69 . 1 . 1 20 20 GLN H H 1 8.407 . . . . . . . . 43 Q H . 51982 1 70 . 1 . 1 20 20 GLN C C 13 175.897 . . . . . . . . 43 Q C . 51982 1 71 . 1 . 1 20 20 GLN CA C 13 55.374 . . . . . . . . 43 Q CA . 51982 1 72 . 1 . 1 20 20 GLN N N 15 122.619 . . . . . . . . 43 Q N . 51982 1 73 . 1 . 1 21 21 MET H H 1 8.460 . . . . . . . . 44 M H . 51982 1 74 . 1 . 1 21 21 MET C C 13 176.222 . . . . . . . . 44 M C . 51982 1 75 . 1 . 1 21 21 MET CA C 13 55.172 . . . . . . . . 44 M CA . 51982 1 76 . 1 . 1 21 21 MET N N 15 122.168 . . . . . . . . 44 M N . 51982 1 77 . 1 . 1 22 22 LEU H H 1 8.400 . . . . . . . . 45 L H . 51982 1 78 . 1 . 1 22 22 LEU C C 13 177.470 . . . . . . . . 45 L C . 51982 1 79 . 1 . 1 22 22 LEU CA C 13 54.776 . . . . . . . . 45 L CA . 51982 1 80 . 1 . 1 22 22 LEU N N 15 123.755 . . . . . . . . 45 L N . 51982 1 81 . 1 . 1 23 23 THR H H 1 8.297 . . . . . . . . 46 T H . 51982 1 82 . 1 . 1 23 23 THR C C 13 174.301 . . . . . . . . 46 T C . 51982 1 83 . 1 . 1 23 23 THR CA C 13 61.289 . . . . . . . . 46 T CA . 51982 1 84 . 1 . 1 23 23 THR N N 15 116.219 . . . . . . . . 46 T N . 51982 1 85 . 1 . 1 24 24 LEU H H 1 8.422 . . . . . . . . 47 L H . 51982 1 86 . 1 . 1 24 24 LEU C C 13 177.536 . . . . . . . . 47 L C . 51982 1 87 . 1 . 1 24 24 LEU CA C 13 54.494 . . . . . . . . 47 L CA . 51982 1 88 . 1 . 1 24 24 LEU N N 15 125.174 . . . . . . . . 47 L N . 51982 1 89 . 1 . 1 25 25 GLY H H 1 8.310 . . . . . . . . 48 G H . 51982 1 90 . 1 . 1 25 25 GLY CA C 13 44.310 . . . . . . . . 48 G CA . 51982 1 91 . 1 . 1 25 25 GLY N N 15 110.168 . . . . . . . . 48 G N . 51982 1 92 . 1 . 1 26 26 PRO C C 13 176.723 . . . . . . . . 49 P C . 51982 1 93 . 1 . 1 26 26 PRO CA C 13 62.687 . . . . . . . . 49 P CA . 51982 1 94 . 1 . 1 27 27 ASP H H 1 8.504 . . . . . . . . 50 D H . 51982 1 95 . 1 . 1 27 27 ASP C C 13 176.284 . . . . . . . . 50 D C . 51982 1 96 . 1 . 1 27 27 ASP CA C 13 53.407 . . . . . . . . 50 D CA . 51982 1 97 . 1 . 1 27 27 ASP N N 15 119.899 . . . . . . . . 50 D N . 51982 1 98 . 1 . 1 28 28 LEU H H 1 8.382 . . . . . . . . 51 L H . 51982 1 99 . 1 . 1 28 28 LEU C C 13 177.552 . . . . . . . . 51 L C . 51982 1 100 . 1 . 1 28 28 LEU CA C 13 54.890 . . . . . . . . 51 L CA . 51982 1 101 . 1 . 1 28 28 LEU N N 15 123.722 . . . . . . . . 51 L N . 51982 1 102 . 1 . 1 29 29 HIS H H 1 8.587 . . . . . . . . 52 H H . 51982 1 103 . 1 . 1 29 29 HIS C C 13 174.539 . . . . . . . . 52 H C . 51982 1 104 . 1 . 1 29 29 HIS CA C 13 55.096 . . . . . . . . 52 H CA . 51982 1 105 . 1 . 1 29 29 HIS N N 15 118.288 . . . . . . . . 52 H N . 51982 1 106 . 1 . 1 30 30 LEU H H 1 8.212 . . . . . . . . 53 L H . 51982 1 107 . 1 . 1 30 30 LEU C C 13 177.384 . . . . . . . . 53 L C . 51982 1 108 . 1 . 1 30 30 LEU CA C 13 54.733 . . . . . . . . 53 L CA . 51982 1 109 . 1 . 1 30 30 LEU N N 15 121.810 . . . . . . . . 53 L N . 51982 1 110 . 1 . 1 31 31 LEU H H 1 8.285 . . . . . . . . 54 L H . 51982 1 111 . 1 . 1 31 31 LEU C C 13 176.812 . . . . . . . . 54 L C . 51982 1 112 . 1 . 1 31 31 LEU CA C 13 54.677 . . . . . . . . 54 L CA . 51982 1 113 . 1 . 1 31 31 LEU N N 15 122.631 . . . . . . . . 54 L N . 51982 1 114 . 1 . 1 32 32 ASN H H 1 8.490 . . . . . . . . 55 N H . 51982 1 115 . 1 . 1 32 32 ASN CA C 13 50.789 . . . . . . . . 55 N CA . 51982 1 116 . 1 . 1 32 32 ASN N N 15 119.991 . . . . . . . . 55 N N . 51982 1 117 . 1 . 1 33 33 PRO C C 13 176.951 . . . . . . . . 56 P C . 51982 1 118 . 1 . 1 33 33 PRO CA C 13 63.047 . . . . . . . . 56 P CA . 51982 1 119 . 1 . 1 34 34 ALA H H 1 8.356 . . . . . . . . 57 A H . 51982 1 120 . 1 . 1 34 34 ALA C C 13 177.804 . . . . . . . . 57 A C . 51982 1 121 . 1 . 1 34 34 ALA CA C 13 51.962 . . . . . . . . 57 A CA . 51982 1 122 . 1 . 1 34 34 ALA N N 15 123.493 . . . . . . . . 57 A N . 51982 1 123 . 1 . 1 35 35 ALA H H 1 8.197 . . . . . . . . 58 A H . 51982 1 124 . 1 . 1 35 35 ALA C C 13 178.434 . . . . . . . . 58 A C . 51982 1 125 . 1 . 1 35 35 ALA CA C 13 52.253 . . . . . . . . 58 A CA . 51982 1 126 . 1 . 1 35 35 ALA N N 15 123.110 . . . . . . . . 58 A N . 51982 1 127 . 1 . 1 36 36 GLY H H 1 8.343 . . . . . . . . 59 G H . 51982 1 128 . 1 . 1 36 36 GLY C C 13 174.188 . . . . . . . . 59 G C . 51982 1 129 . 1 . 1 36 36 GLY CA C 13 44.922 . . . . . . . . 59 G CA . 51982 1 130 . 1 . 1 36 36 GLY N N 15 108.304 . . . . . . . . 59 G N . 51982 1 131 . 1 . 1 37 37 MET H H 1 8.215 . . . . . . . . 60 M H . 51982 1 132 . 1 . 1 37 37 MET C C 13 176.394 . . . . . . . . 60 M C . 51982 1 133 . 1 . 1 37 37 MET CA C 13 54.755 . . . . . . . . 60 M CA . 51982 1 134 . 1 . 1 37 37 MET N N 15 119.946 . . . . . . . . 60 M N . 51982 1 135 . 1 . 1 38 38 THR H H 1 8.455 . . . . . . . . 61 T H . 51982 1 136 . 1 . 1 38 38 THR CA C 13 59.448 . . . . . . . . 61 T CA . 51982 1 137 . 1 . 1 38 38 THR N N 15 118.599 . . . . . . . . 61 T N . 51982 1 138 . 1 . 1 39 39 PRO C C 13 177.644 . . . . . . . . 62 P C . 51982 1 139 . 1 . 1 39 39 PRO CA C 13 63.119 . . . . . . . . 62 P CA . 51982 1 140 . 1 . 1 40 40 GLY H H 1 8.587 . . . . . . . . 63 G H . 51982 1 141 . 1 . 1 40 40 GLY C C 13 174.563 . . . . . . . . 63 G C . 51982 1 142 . 1 . 1 40 40 GLY CA C 13 44.944 . . . . . . . . 63 G CA . 51982 1 143 . 1 . 1 40 40 GLY N N 15 109.921 . . . . . . . . 63 G N . 51982 1 144 . 1 . 1 41 41 THR H H 1 8.138 . . . . . . . . 64 T H . 51982 1 145 . 1 . 1 41 41 THR C C 13 174.738 . . . . . . . . 64 T C . 51982 1 146 . 1 . 1 41 41 THR CA C 13 61.419 . . . . . . . . 64 T CA . 51982 1 147 . 1 . 1 41 41 THR N N 15 114.036 . . . . . . . . 64 T N . 51982 1 148 . 1 . 1 42 42 GLN H H 1 8.597 . . . . . . . . 65 Q H . 51982 1 149 . 1 . 1 42 42 GLN C C 13 176.205 . . . . . . . . 65 Q C . 51982 1 150 . 1 . 1 42 42 GLN CA C 13 55.293 . . . . . . . . 65 Q CA . 51982 1 151 . 1 . 1 42 42 GLN N N 15 123.053 . . . . . . . . 65 Q N . 51982 1 152 . 1 . 1 43 43 THR H H 1 8.329 . . . . . . . . 66 T H . 51982 1 153 . 1 . 1 43 43 THR C C 13 174.136 . . . . . . . . 66 T C . 51982 1 154 . 1 . 1 43 43 THR CA C 13 61.449 . . . . . . . . 66 T CA . 51982 1 155 . 1 . 1 43 43 THR N N 15 115.871 . . . . . . . . 66 T N . 51982 1 156 . 1 . 1 44 44 HIS H H 1 8.557 . . . . . . . . 67 H H . 51982 1 157 . 1 . 1 44 44 HIS CA C 13 52.807 . . . . . . . . 67 H CA . 51982 1 158 . 1 . 1 44 44 HIS N N 15 120.951 . . . . . . . . 67 H N . 51982 1 159 . 1 . 1 45 45 PRO C C 13 176.942 . . . . . . . . 68 P C . 51982 1 160 . 1 . 1 45 45 PRO CA C 13 62.645 . . . . . . . . 68 P CA . 51982 1 161 . 1 . 1 46 46 LEU H H 1 8.624 . . . . . . . . 69 L H . 51982 1 162 . 1 . 1 46 46 LEU C C 13 177.706 . . . . . . . . 69 L C . 51982 1 163 . 1 . 1 46 46 LEU CA C 13 54.832 . . . . . . . . 69 L CA . 51982 1 164 . 1 . 1 46 46 LEU N N 15 123.121 . . . . . . . . 69 L N . 51982 1 165 . 1 . 1 47 47 THR H H 1 8.357 . . . . . . . . 70 T H . 51982 1 166 . 1 . 1 47 47 THR C C 13 174.478 . . . . . . . . 70 T C . 51982 1 167 . 1 . 1 47 47 THR CA C 13 60.964 . . . . . . . . 70 T CA . 51982 1 168 . 1 . 1 47 47 THR N N 15 116.104 . . . . . . . . 70 T N . 51982 1 169 . 1 . 1 48 48 LEU H H 1 8.520 . . . . . . . . 71 L H . 51982 1 170 . 1 . 1 48 48 LEU C C 13 177.981 . . . . . . . . 71 L C . 51982 1 171 . 1 . 1 48 48 LEU CA C 13 54.816 . . . . . . . . 71 L CA . 51982 1 172 . 1 . 1 48 48 LEU N N 15 125.305 . . . . . . . . 71 L N . 51982 1 173 . 1 . 1 49 49 GLY H H 1 8.528 . . . . . . . . 72 G H . 51982 1 174 . 1 . 1 49 49 GLY C C 13 174.761 . . . . . . . . 72 G C . 51982 1 175 . 1 . 1 49 49 GLY CA C 13 45.002 . . . . . . . . 72 G CA . 51982 1 176 . 1 . 1 49 49 GLY N N 15 110.360 . . . . . . . . 72 G N . 51982 1 177 . 1 . 1 50 50 GLY H H 1 8.314 . . . . . . . . 73 G H . 51982 1 178 . 1 . 1 50 50 GLY C C 13 174.288 . . . . . . . . 73 G C . 51982 1 179 . 1 . 1 50 50 GLY CA C 13 44.895 . . . . . . . . 73 G CA . 51982 1 180 . 1 . 1 50 50 GLY N N 15 109.126 . . . . . . . . 73 G N . 51982 1 181 . 1 . 1 51 51 LEU H H 1 8.250 . . . . . . . . 74 L H . 51982 1 182 . 1 . 1 51 51 LEU C C 13 177.351 . . . . . . . . 74 L C . 51982 1 183 . 1 . 1 51 51 LEU CA C 13 54.769 . . . . . . . . 74 L CA . 51982 1 184 . 1 . 1 51 51 LEU N N 15 121.810 . . . . . . . . 74 L N . 51982 1 185 . 1 . 1 52 52 ASN H H 1 8.636 . . . . . . . . 75 N H . 51982 1 186 . 1 . 1 52 52 ASN C C 13 175.406 . . . . . . . . 75 N C . 51982 1 187 . 1 . 1 52 52 ASN CA C 13 52.871 . . . . . . . . 75 N CA . 51982 1 188 . 1 . 1 52 52 ASN N N 15 120.110 . . . . . . . . 75 N N . 51982 1 189 . 1 . 1 53 53 VAL H H 1 8.166 . . . . . . . . 76 V H . 51982 1 190 . 1 . 1 53 53 VAL C C 13 176.605 . . . . . . . . 76 V C . 51982 1 191 . 1 . 1 53 53 VAL CA C 13 62.213 . . . . . . . . 76 V CA . 51982 1 192 . 1 . 1 53 53 VAL N N 15 120.499 . . . . . . . . 76 V N . 51982 1 193 . 1 . 1 54 54 GLN H H 1 8.524 . . . . . . . . 77 Q H . 51982 1 194 . 1 . 1 54 54 GLN C C 13 176.435 . . . . . . . . 77 Q C . 51982 1 195 . 1 . 1 54 54 GLN CA C 13 55.766 . . . . . . . . 77 Q CA . 51982 1 196 . 1 . 1 54 54 GLN N N 15 123.452 . . . . . . . . 77 Q N . 51982 1 197 . 1 . 1 55 55 GLN H H 1 8.470 . . . . . . . . 78 Q H . 51982 1 198 . 1 . 1 55 55 GLN C C 13 176.119 . . . . . . . . 78 Q C . 51982 1 199 . 1 . 1 55 55 GLN CA C 13 55.571 . . . . . . . . 78 Q CA . 51982 1 200 . 1 . 1 55 55 GLN N N 15 121.689 . . . . . . . . 78 Q N . 51982 1 201 . 1 . 1 56 56 GLN H H 1 8.429 . . . . . . . . 79 Q H . 51982 1 202 . 1 . 1 56 56 GLN C C 13 175.911 . . . . . . . . 79 Q C . 51982 1 203 . 1 . 1 56 56 GLN CA C 13 55.262 . . . . . . . . 79 Q CA . 51982 1 204 . 1 . 1 56 56 GLN N N 15 121.353 . . . . . . . . 79 Q N . 51982 1 205 . 1 . 1 57 57 LEU H H 1 8.331 . . . . . . . . 80 L H . 51982 1 206 . 1 . 1 57 57 LEU C C 13 177.001 . . . . . . . . 80 L C . 51982 1 207 . 1 . 1 57 57 LEU CA C 13 54.854 . . . . . . . . 80 L CA . 51982 1 208 . 1 . 1 57 57 LEU N N 15 123.111 . . . . . . . . 80 L N . 51982 1 209 . 1 . 1 58 58 HIS H H 1 8.554 . . . . . . . . 81 H H . 51982 1 210 . 1 . 1 58 58 HIS CA C 13 52.443 . . . . . . . . 81 H CA . 51982 1 211 . 1 . 1 58 58 HIS N N 15 118.654 . . . . . . . . 81 H N . 51982 1 212 . 1 . 1 59 59 PRO C C 13 176.801 . . . . . . . . 82 P C . 51982 1 213 . 1 . 1 59 59 PRO CA C 13 62.674 . . . . . . . . 82 P CA . 51982 1 214 . 1 . 1 60 60 HIS H H 1 8.810 . . . . . . . . 83 H H . 51982 1 215 . 1 . 1 60 60 HIS C C 13 174.328 . . . . . . . . 83 H C . 51982 1 216 . 1 . 1 60 60 HIS CA C 13 54.711 . . . . . . . . 83 H CA . 51982 1 217 . 1 . 1 60 60 HIS N N 15 119.527 . . . . . . . . 83 H N . 51982 1 218 . 1 . 1 61 61 VAL H H 1 8.346 . . . . . . . . 84 V H . 51982 1 219 . 1 . 1 61 61 VAL C C 13 175.814 . . . . . . . . 84 V C . 51982 1 220 . 1 . 1 61 61 VAL CA C 13 61.412 . . . . . . . . 84 V CA . 51982 1 221 . 1 . 1 61 61 VAL N N 15 122.628 . . . . . . . . 84 V N . 51982 1 222 . 1 . 1 62 62 LEU H H 1 8.521 . . . . . . . . 85 L H . 51982 1 223 . 1 . 1 62 62 LEU CA C 13 52.626 . . . . . . . . 85 L CA . 51982 1 224 . 1 . 1 62 62 LEU N N 15 127.969 . . . . . . . . 85 L N . 51982 1 225 . 1 . 1 63 63 PRO C C 13 176.547 . . . . . . . . 86 P C . 51982 1 226 . 1 . 1 63 63 PRO CA C 13 62.404 . . . . . . . . 86 P CA . 51982 1 227 . 1 . 1 64 64 ILE H H 1 8.168 . . . . . . . . 87 I H . 51982 1 228 . 1 . 1 64 64 ILE C C 13 175.993 . . . . . . . . 87 I C . 51982 1 229 . 1 . 1 64 64 ILE CA C 13 60.482 . . . . . . . . 87 I CA . 51982 1 230 . 1 . 1 64 64 ILE N N 15 120.658 . . . . . . . . 87 I N . 51982 1 231 . 1 . 1 65 65 PHE H H 1 8.392 . . . . . . . . 88 F H . 51982 1 232 . 1 . 1 65 65 PHE C C 13 175.473 . . . . . . . . 88 F C . 51982 1 233 . 1 . 1 65 65 PHE CA C 13 56.939 . . . . . . . . 88 F CA . 51982 1 234 . 1 . 1 65 65 PHE N N 15 124.391 . . . . . . . . 88 F N . 51982 1 235 . 1 . 1 66 66 VAL H H 1 8.184 . . . . . . . . 89 V H . 51982 1 236 . 1 . 1 66 66 VAL C C 13 175.976 . . . . . . . . 89 V C . 51982 1 237 . 1 . 1 66 66 VAL CA C 13 61.507 . . . . . . . . 89 V CA . 51982 1 238 . 1 . 1 66 66 VAL N N 15 123.361 . . . . . . . . 89 V N . 51982 1 239 . 1 . 1 67 67 THR H H 1 8.336 . . . . . . . . 90 T H . 51982 1 240 . 1 . 1 67 67 THR C C 13 174.419 . . . . . . . . 90 T C . 51982 1 241 . 1 . 1 67 67 THR CA C 13 61.584 . . . . . . . . 90 T CA . 51982 1 242 . 1 . 1 67 67 THR N N 15 118.927 . . . . . . . . 90 T N . 51982 1 243 . 1 . 1 68 68 GLN H H 1 8.542 . . . . . . . . 91 Q H . 51982 1 244 . 1 . 1 68 68 GLN C C 13 175.863 . . . . . . . . 91 Q C . 51982 1 245 . 1 . 1 68 68 GLN CA C 13 55.186 . . . . . . . . 91 Q CA . 51982 1 246 . 1 . 1 68 68 GLN N N 15 123.469 . . . . . . . . 91 Q N . 51982 1 247 . 1 . 1 69 69 LEU H H 1 8.471 . . . . . . . . 92 L H . 51982 1 248 . 1 . 1 69 69 LEU C C 13 178.099 . . . . . . . . 92 L C . 51982 1 249 . 1 . 1 69 69 LEU CA C 13 54.945 . . . . . . . . 92 L CA . 51982 1 250 . 1 . 1 69 69 LEU N N 15 124.165 . . . . . . . . 92 L N . 51982 1 251 . 1 . 1 70 70 GLY H H 1 8.495 . . . . . . . . 93 G H . 51982 1 252 . 1 . 1 70 70 GLY C C 13 174.155 . . . . . . . . 93 G C . 51982 1 253 . 1 . 1 70 70 GLY CA C 13 44.812 . . . . . . . . 93 G CA . 51982 1 254 . 1 . 1 70 70 GLY N N 15 110.341 . . . . . . . . 93 G N . 51982 1 255 . 1 . 1 71 71 ALA H H 1 8.283 . . . . . . . . 94 A H . 51982 1 256 . 1 . 1 71 71 ALA C C 13 178.088 . . . . . . . . 94 A C . 51982 1 257 . 1 . 1 71 71 ALA CA C 13 52.112 . . . . . . . . 94 A CA . 51982 1 258 . 1 . 1 71 71 ALA N N 15 124.065 . . . . . . . . 94 A N . 51982 1 259 . 1 . 1 72 72 GLN H H 1 8.561 . . . . . . . . 95 Q H . 51982 1 260 . 1 . 1 72 72 GLN C C 13 176.665 . . . . . . . . 95 Q C . 51982 1 261 . 1 . 1 72 72 GLN CA C 13 55.514 . . . . . . . . 95 Q CA . 51982 1 262 . 1 . 1 72 72 GLN N N 15 119.644 . . . . . . . . 95 Q N . 51982 1 263 . 1 . 1 73 73 GLY H H 1 8.442 . . . . . . . . 96 G H . 51982 1 264 . 1 . 1 73 73 GLY C C 13 174.229 . . . . . . . . 96 G C . 51982 1 265 . 1 . 1 73 73 GLY CA C 13 44.983 . . . . . . . . 96 G CA . 51982 1 266 . 1 . 1 73 73 GLY N N 15 110.324 . . . . . . . . 96 G N . 51982 1 267 . 1 . 1 74 74 THR H H 1 8.169 . . . . . . . . 97 T H . 51982 1 268 . 1 . 1 74 74 THR C C 13 174.503 . . . . . . . . 97 T C . 51982 1 269 . 1 . 1 74 74 THR CA C 13 61.486 . . . . . . . . 97 T CA . 51982 1 270 . 1 . 1 74 74 THR N N 15 115.018 . . . . . . . . 97 T N . 51982 1 271 . 1 . 1 75 75 ILE H H 1 8.406 . . . . . . . . 98 I H . 51982 1 272 . 1 . 1 75 75 ILE C C 13 176.299 . . . . . . . . 98 I C . 51982 1 273 . 1 . 1 75 75 ILE CA C 13 60.538 . . . . . . . . 98 I CA . 51982 1 274 . 1 . 1 75 75 ILE N N 15 124.406 . . . . . . . . 98 I N . 51982 1 275 . 1 . 1 76 76 LEU H H 1 8.507 . . . . . . . . 99 L H . 51982 1 276 . 1 . 1 76 76 LEU C C 13 177.490 . . . . . . . . 99 L C . 51982 1 277 . 1 . 1 76 76 LEU CA C 13 54.548 . . . . . . . . 99 L CA . 51982 1 278 . 1 . 1 76 76 LEU N N 15 127.171 . . . . . . . . 99 L N . 51982 1 279 . 1 . 1 77 77 SER H H 1 8.499 . . . . . . . . 100 S H . 51982 1 280 . 1 . 1 77 77 SER C C 13 174.883 . . . . . . . . 100 S C . 51982 1 281 . 1 . 1 77 77 SER CA C 13 57.835 . . . . . . . . 100 S CA . 51982 1 282 . 1 . 1 77 77 SER N N 15 117.570 . . . . . . . . 100 S N . 51982 1 283 . 1 . 1 78 78 SER H H 1 8.492 . . . . . . . . 101 S H . 51982 1 284 . 1 . 1 78 78 SER C C 13 174.710 . . . . . . . . 101 S C . 51982 1 285 . 1 . 1 78 78 SER CA C 13 58.204 . . . . . . . . 101 S CA . 51982 1 286 . 1 . 1 78 78 SER N N 15 117.935 . . . . . . . . 101 S N . 51982 1 287 . 1 . 1 79 79 GLU H H 1 8.366 . . . . . . . . 102 E H . 51982 1 288 . 1 . 1 79 79 GLU C C 13 176.147 . . . . . . . . 102 E C . 51982 1 289 . 1 . 1 79 79 GLU CA C 13 55.777 . . . . . . . . 102 E CA . 51982 1 290 . 1 . 1 79 79 GLU N N 15 121.975 . . . . . . . . 102 E N . 51982 1 291 . 1 . 1 80 80 GLU H H 1 8.321 . . . . . . . . 103 E H . 51982 1 292 . 1 . 1 80 80 GLU C C 13 175.979 . . . . . . . . 103 E C . 51982 1 293 . 1 . 1 80 80 GLU CA C 13 55.402 . . . . . . . . 103 E CA . 51982 1 294 . 1 . 1 80 80 GLU N N 15 121.514 . . . . . . . . 103 E N . 51982 1 295 . 1 . 1 81 81 LEU H H 1 8.362 . . . . . . . . 104 L H . 51982 1 296 . 1 . 1 81 81 LEU CA C 13 52.757 . . . . . . . . 104 L CA . 51982 1 297 . 1 . 1 81 81 LEU N N 15 125.036 . . . . . . . . 104 L N . 51982 1 298 . 1 . 1 82 82 PRO C C 13 176.935 . . . . . . . . 105 P C . 51982 1 299 . 1 . 1 82 82 PRO CA C 13 62.606 . . . . . . . . 105 P CA . 51982 1 300 . 1 . 1 83 83 GLN H H 1 8.554 . . . . . . . . 106 Q H . 51982 1 301 . 1 . 1 83 83 GLN C C 13 175.904 . . . . . . . . 106 Q C . 51982 1 302 . 1 . 1 83 83 GLN CA C 13 55.295 . . . . . . . . 106 Q CA . 51982 1 303 . 1 . 1 83 83 GLN N N 15 121.345 . . . . . . . . 106 Q N . 51982 1 304 . 1 . 1 84 84 ILE H H 1 8.218 . . . . . . . . 107 I H . 51982 1 305 . 1 . 1 84 84 ILE C C 13 176.021 . . . . . . . . 107 I C . 51982 1 306 . 1 . 1 84 84 ILE CA C 13 60.376 . . . . . . . . 107 I CA . 51982 1 307 . 1 . 1 84 84 ILE N N 15 122.083 . . . . . . . . 107 I N . 51982 1 308 . 1 . 1 85 85 PHE H H 1 8.502 . . . . . . . . 108 F H . 51982 1 309 . 1 . 1 85 85 PHE C C 13 175.960 . . . . . . . . 108 F C . 51982 1 310 . 1 . 1 85 85 PHE CA C 13 57.189 . . . . . . . . 108 F CA . 51982 1 311 . 1 . 1 85 85 PHE N N 15 124.584 . . . . . . . . 108 F N . 51982 1 312 . 1 . 1 86 86 THR H H 1 8.185 . . . . . . . . 109 T H . 51982 1 313 . 1 . 1 86 86 THR C C 13 174.297 . . . . . . . . 109 T C . 51982 1 314 . 1 . 1 86 86 THR CA C 13 61.295 . . . . . . . . 109 T CA . 51982 1 315 . 1 . 1 86 86 THR N N 15 116.540 . . . . . . . . 109 T N . 51982 1 316 . 1 . 1 87 87 SER H H 1 8.376 . . . . . . . . 110 S H . 51982 1 317 . 1 . 1 87 87 SER C C 13 174.470 . . . . . . . . 110 S C . 51982 1 318 . 1 . 1 87 87 SER CA C 13 58.008 . . . . . . . . 110 S CA . 51982 1 319 . 1 . 1 87 87 SER N N 15 118.295 . . . . . . . . 110 S N . 51982 1 320 . 1 . 1 88 88 LEU H H 1 8.305 . . . . . . . . 111 L H . 51982 1 321 . 1 . 1 88 88 LEU C C 13 177.314 . . . . . . . . 111 L C . 51982 1 322 . 1 . 1 88 88 LEU CA C 13 55.001 . . . . . . . . 111 L CA . 51982 1 323 . 1 . 1 88 88 LEU N N 15 124.257 . . . . . . . . 111 L N . 51982 1 324 . 1 . 1 89 89 ILE H H 1 8.168 . . . . . . . . 112 I H . 51982 1 325 . 1 . 1 89 89 ILE C C 13 176.274 . . . . . . . . 112 I C . 51982 1 326 . 1 . 1 89 89 ILE CA C 13 60.489 . . . . . . . . 112 I CA . 51982 1 327 . 1 . 1 89 89 ILE N N 15 122.650 . . . . . . . . 112 I N . 51982 1 328 . 1 . 1 90 90 ILE H H 1 8.317 . . . . . . . . 113 I H . 51982 1 329 . 1 . 1 90 90 ILE C C 13 176.214 . . . . . . . . 113 I C . 51982 1 330 . 1 . 1 90 90 ILE CA C 13 60.450 . . . . . . . . 113 I CA . 51982 1 331 . 1 . 1 90 90 ILE N N 15 125.613 . . . . . . . . 113 I N . 51982 1 332 . 1 . 1 91 91 HIS H H 1 8.668 . . . . . . . . 114 H H . 51982 1 333 . 1 . 1 91 91 HIS C C 13 174.425 . . . . . . . . 114 H C . 51982 1 334 . 1 . 1 91 91 HIS CA C 13 54.794 . . . . . . . . 114 H CA . 51982 1 335 . 1 . 1 91 91 HIS N N 15 122.819 . . . . . . . . 114 H N . 51982 1 336 . 1 . 1 92 92 SER H H 1 8.398 . . . . . . . . 115 S H . 51982 1 337 . 1 . 1 92 92 SER C C 13 174.275 . . . . . . . . 115 S C . 51982 1 338 . 1 . 1 92 92 SER CA C 13 57.842 . . . . . . . . 115 S CA . 51982 1 339 . 1 . 1 92 92 SER N N 15 117.236 . . . . . . . . 115 S N . 51982 1 340 . 1 . 1 93 93 LEU H H 1 8.386 . . . . . . . . 116 L H . 51982 1 341 . 1 . 1 93 93 LEU C C 13 176.776 . . . . . . . . 116 L C . 51982 1 342 . 1 . 1 93 93 LEU CA C 13 54.838 . . . . . . . . 116 L CA . 51982 1 343 . 1 . 1 93 93 LEU N N 15 124.127 . . . . . . . . 116 L N . 51982 1 344 . 1 . 1 94 94 PHE H H 1 8.294 . . . . . . . . 117 F H . 51982 1 345 . 1 . 1 94 94 PHE CA C 13 54.876 . . . . . . . . 117 F CA . 51982 1 346 . 1 . 1 94 94 PHE N N 15 121.033 . . . . . . . . 117 F N . 51982 1 347 . 1 . 1 95 95 PRO C C 13 177.791 . . . . . . . . 118 P C . 51982 1 348 . 1 . 1 95 95 PRO CA C 13 63.231 . . . . . . . . 118 P CA . 51982 1 349 . 1 . 1 96 96 GLY H H 1 8.377 . . . . . . . . 119 G H . 51982 1 350 . 1 . 1 96 96 GLY C C 13 174.780 . . . . . . . . 119 G C . 51982 1 351 . 1 . 1 96 96 GLY CA C 13 45.007 . . . . . . . . 119 G CA . 51982 1 352 . 1 . 1 96 96 GLY N N 15 110.143 . . . . . . . . 119 G N . 51982 1 353 . 1 . 1 97 97 GLY H H 1 8.260 . . . . . . . . 120 G H . 51982 1 354 . 1 . 1 97 97 GLY C C 13 173.821 . . . . . . . . 120 G C . 51982 1 355 . 1 . 1 97 97 GLY CA C 13 44.820 . . . . . . . . 120 G CA . 51982 1 356 . 1 . 1 97 97 GLY N N 15 109.146 . . . . . . . . 120 G N . 51982 1 357 . 1 . 1 98 98 ILE H H 1 8.039 . . . . . . . . 121 I H . 51982 1 358 . 1 . 1 98 98 ILE C C 13 176.111 . . . . . . . . 121 I C . 51982 1 359 . 1 . 1 98 98 ILE CA C 13 60.136 . . . . . . . . 121 I CA . 51982 1 360 . 1 . 1 98 98 ILE N N 15 120.330 . . . . . . . . 121 I N . 51982 1 361 . 1 . 1 99 99 LEU H H 1 8.483 . . . . . . . . 122 L H . 51982 1 362 . 1 . 1 99 99 LEU CA C 13 52.579 . . . . . . . . 122 L CA . 51982 1 363 . 1 . 1 99 99 LEU N N 15 128.324 . . . . . . . . 122 L N . 51982 1 364 . 1 . 1 100 100 PRO C C 13 177.252 . . . . . . . . 123 P C . 51982 1 365 . 1 . 1 100 100 PRO CA C 13 62.580 . . . . . . . . 123 P CA . 51982 1 366 . 1 . 1 101 101 THR H H 1 8.321 . . . . . . . . 124 T H . 51982 1 367 . 1 . 1 101 101 THR C C 13 174.927 . . . . . . . . 124 T C . 51982 1 368 . 1 . 1 101 101 THR CA C 13 61.370 . . . . . . . . 124 T CA . 51982 1 369 . 1 . 1 101 101 THR N N 15 114.565 . . . . . . . . 124 T N . 51982 1 370 . 1 . 1 102 102 SER H H 1 8.428 . . . . . . . . 125 S H . 51982 1 371 . 1 . 1 102 102 SER C C 13 174.689 . . . . . . . . 125 S C . 51982 1 372 . 1 . 1 102 102 SER CA C 13 57.880 . . . . . . . . 125 S CA . 51982 1 373 . 1 . 1 102 102 SER N N 15 118.034 . . . . . . . . 125 S N . 51982 1 374 . 1 . 1 103 103 GLN H H 1 8.485 . . . . . . . . 126 Q H . 51982 1 375 . 1 . 1 103 103 GLN C C 13 175.907 . . . . . . . . 126 Q C . 51982 1 376 . 1 . 1 103 103 GLN CA C 13 55.298 . . . . . . . . 126 Q CA . 51982 1 377 . 1 . 1 103 103 GLN N N 15 122.506 . . . . . . . . 126 Q N . 51982 1 378 . 1 . 1 104 104 ALA H H 1 8.390 . . . . . . . . 127 A H . 51982 1 379 . 1 . 1 104 104 ALA C C 13 178.432 . . . . . . . . 127 A C . 51982 1 380 . 1 . 1 104 104 ALA CA C 13 52.364 . . . . . . . . 127 A CA . 51982 1 381 . 1 . 1 104 104 ALA N N 15 125.359 . . . . . . . . 127 A N . 51982 1 382 . 1 . 1 105 105 GLY H H 1 8.364 . . . . . . . . 128 G H . 51982 1 383 . 1 . 1 105 105 GLY C C 13 174.304 . . . . . . . . 128 G C . 51982 1 384 . 1 . 1 105 105 GLY CA C 13 44.853 . . . . . . . . 128 G CA . 51982 1 385 . 1 . 1 105 105 GLY N N 15 108.704 . . . . . . . . 128 G N . 51982 1 386 . 1 . 1 106 106 ALA H H 1 8.230 . . . . . . . . 129 A H . 51982 1 387 . 1 . 1 106 106 ALA C C 13 177.985 . . . . . . . . 129 A C . 51982 1 388 . 1 . 1 106 106 ALA CA C 13 52.205 . . . . . . . . 129 A CA . 51982 1 389 . 1 . 1 106 106 ALA N N 15 123.975 . . . . . . . . 129 A N . 51982 1 390 . 1 . 1 107 107 ASN H H 1 8.554 . . . . . . . . 130 N H . 51982 1 391 . 1 . 1 107 107 ASN C C 13 175.958 . . . . . . . . 130 N C . 51982 1 392 . 1 . 1 107 107 ASN CA C 13 52.958 . . . . . . . . 130 N CA . 51982 1 393 . 1 . 1 107 107 ASN N N 15 117.895 . . . . . . . . 130 N N . 51982 1 394 . 1 . 1 108 108 GLY H H 1 8.298 . . . . . . . . 131 G H . 51982 1 395 . 1 . 1 108 108 GLY C C 13 174.488 . . . . . . . . 131 G C . 51982 1 396 . 1 . 1 108 108 GLY CA C 13 45.147 . . . . . . . . 131 G CA . 51982 1 397 . 1 . 1 108 108 GLY N N 15 109.411 . . . . . . . . 131 G N . 51982 1 398 . 1 . 1 109 109 SER H H 1 8.248 . . . . . . . . 132 S H . 51982 1 399 . 1 . 1 109 109 SER C C 13 174.951 . . . . . . . . 132 S C . 51982 1 400 . 1 . 1 109 109 SER CA C 13 57.876 . . . . . . . . 132 S CA . 51982 1 401 . 1 . 1 109 109 SER N N 15 116.075 . . . . . . . . 132 S N . 51982 1 402 . 1 . 1 110 110 TRP H H 1 8.423 . . . . . . . . 133 W H . 51982 1 403 . 1 . 1 110 110 TRP C C 13 177.612 . . . . . . . . 133 W C . 51982 1 404 . 1 . 1 110 110 TRP CA C 13 57.710 . . . . . . . . 133 W CA . 51982 1 405 . 1 . 1 110 110 TRP N N 15 123.529 . . . . . . . . 133 W N . 51982 1 406 . 1 . 1 111 111 GLY H H 1 8.468 . . . . . . . . 134 G H . 51982 1 407 . 1 . 1 111 111 GLY C C 13 174.704 . . . . . . . . 134 G C . 51982 1 408 . 1 . 1 111 111 GLY CA C 13 45.309 . . . . . . . . 134 G CA . 51982 1 409 . 1 . 1 111 111 GLY N N 15 110.089 . . . . . . . . 134 G N . 51982 1 410 . 1 . 1 112 112 SER H H 1 8.211 . . . . . . . . 135 S H . 51982 1 411 . 1 . 1 112 112 SER C C 13 174.905 . . . . . . . . 135 S C . 51982 1 412 . 1 . 1 112 112 SER CA C 13 58.264 . . . . . . . . 135 S CA . 51982 1 413 . 1 . 1 112 112 SER N N 15 115.868 . . . . . . . . 135 S N . 51982 1 414 . 1 . 1 113 113 HIS H H 1 8.399 . . . . . . . . 136 H H . 51982 1 415 . 1 . 1 113 113 HIS C C 13 174.215 . . . . . . . . 136 H C . 51982 1 416 . 1 . 1 113 113 HIS CA C 13 54.763 . . . . . . . . 136 H CA . 51982 1 417 . 1 . 1 113 113 HIS N N 15 119.245 . . . . . . . . 136 H N . 51982 1 418 . 1 . 1 114 114 HIS H H 1 8.339 . . . . . . . . 137 H H . 51982 1 419 . 1 . 1 114 114 HIS C C 13 174.138 . . . . . . . . 137 H C . 51982 1 420 . 1 . 1 114 114 HIS CA C 13 54.807 . . . . . . . . 137 H CA . 51982 1 421 . 1 . 1 114 114 HIS N N 15 118.757 . . . . . . . . 137 H N . 51982 1 422 . 1 . 1 115 115 HIS H H 1 8.638 . . . . . . . . 138 H H . 51982 1 423 . 1 . 1 115 115 HIS C C 13 174.252 . . . . . . . . 138 H C . 51982 1 424 . 1 . 1 115 115 HIS CA C 13 54.731 . . . . . . . . 138 H CA . 51982 1 425 . 1 . 1 115 115 HIS N N 15 119.976 . . . . . . . . 138 H N . 51982 1 426 . 1 . 1 116 116 HIS H H 1 8.757 . . . . . . . . 139 H H . 51982 1 427 . 1 . 1 116 116 HIS C C 13 174.104 . . . . . . . . 139 H C . 51982 1 428 . 1 . 1 116 116 HIS CA C 13 54.813 . . . . . . . . 139 H CA . 51982 1 429 . 1 . 1 116 116 HIS N N 15 120.722 . . . . . . . . 139 H N . 51982 1 430 . 1 . 1 117 117 HIS H H 1 8.671 . . . . . . . . 140 H H . 51982 1 431 . 1 . 1 117 117 HIS C C 13 173.660 . . . . . . . . 140 H C . 51982 1 432 . 1 . 1 117 117 HIS CA C 13 54.973 . . . . . . . . 140 H CA . 51982 1 433 . 1 . 1 117 117 HIS N N 15 121.154 . . . . . . . . 140 H N . 51982 1 434 . 1 . 1 118 118 HIS H H 1 8.532 . . . . . . . . 141 H H . 51982 1 435 . 1 . 1 118 118 HIS CA C 13 56.716 . . . . . . . . 141 H CA . 51982 1 436 . 1 . 1 118 118 HIS N N 15 125.996 . . . . . . . . 141 H N . 51982 1 stop_ save_