data_51707 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51707 _Entry.Title ; Solution state chemical shift NMR assignment of human l-III immunoglobulin light chain FOR005_R49G variant. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-11-24 _Entry.Accession_date 2022-11-24 _Entry.Last_release_date 2022-11-28 _Entry.Original_release_date 2022-11-28 _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 Tejaswini Pradhan . . . 0000-0002-4479-2199 51707 2 Riddhiman Sarkar . . . 0000-0001-9055-7897 51707 3 Martin Zacharias . . . . 51707 4 Bernd Reif . . . 0000-0001-7368-7198 51707 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51707 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 189 51707 '15N chemical shifts' 100 51707 '1H chemical shifts' 100 51707 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 2 . . 2023-06-26 2022-11-24 update BMRB 'update entry citation' 51707 1 . . 2023-05-16 2022-11-24 original author 'original release' 51707 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50192 'Solid state NMR assignments for the patient FOR005 l-III immunoglobulin light chain variable domain amyloid fibrils' 51707 BMRB 50211 'Solution-state NMR assignments of the patient FOR005 l-III immunoglobulin light chain variable domain' 51707 BMRB 51708 'Solution state chemical shift NMR assignment of human l-III immunoglobulin light chain FOR005_GL' 51707 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51707 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37353525 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Mechanistic insights into the aggregation pathway of the patient-derived immunoglobulin light chain variable domain protein FOR005 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 3755 _Citation.Page_last 3755 _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 Tejaswini Pradhan T. . . . 51707 1 2 Riddhiman Sarkar R. . . . 51707 1 3 Kevin Meighen-Berger K. M. . . 51707 1 4 Matthias Feige M. J. . . 51707 1 5 Martin Zacharias M. . . . 51707 1 6 Bernd Reif B. . . . 51707 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51707 _Assembly.ID 1 _Assembly.Name 'Immunoglobulin light chain' _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 VL 1 $entity_1 . . yes native no no . . . 51707 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 88 88 SG . . . . . . . . . . . . 51707 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51707 _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 ; GSSELTQDPAVSVALGQTVR ITCQGDSLRSYSASWYQQKP GQAPVLVIFGKSNRPSGIPD RFSGSSSGNTASLTITGAQA EDEADYYCNSRDSSANHQVF GGGTKLTVLG ; _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 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation G49R _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 0 GLY . 51707 1 2 1 SER . 51707 1 3 2 SER . 51707 1 4 3 GLU . 51707 1 5 4 LEU . 51707 1 6 5 THR . 51707 1 7 6 GLN . 51707 1 8 7 ASP . 51707 1 9 8 PRO . 51707 1 10 9 ALA . 51707 1 11 10 VAL . 51707 1 12 11 SER . 51707 1 13 12 VAL . 51707 1 14 13 ALA . 51707 1 15 14 LEU . 51707 1 16 15 GLY . 51707 1 17 16 GLN . 51707 1 18 17 THR . 51707 1 19 18 VAL . 51707 1 20 19 ARG . 51707 1 21 20 ILE . 51707 1 22 21 THR . 51707 1 23 22 CYS . 51707 1 24 23 GLN . 51707 1 25 24 GLY . 51707 1 26 25 ASP . 51707 1 27 26 SER . 51707 1 28 27 LEU . 51707 1 29 28 ARG . 51707 1 30 29 SER . 51707 1 31 30 TYR . 51707 1 32 31 SER . 51707 1 33 32 ALA . 51707 1 34 33 SER . 51707 1 35 34 TRP . 51707 1 36 35 TYR . 51707 1 37 36 GLN . 51707 1 38 37 GLN . 51707 1 39 38 LYS . 51707 1 40 39 PRO . 51707 1 41 40 GLY . 51707 1 42 41 GLN . 51707 1 43 42 ALA . 51707 1 44 43 PRO . 51707 1 45 44 VAL . 51707 1 46 45 LEU . 51707 1 47 46 VAL . 51707 1 48 47 ILE . 51707 1 49 48 PHE . 51707 1 50 49 GLY . 51707 1 51 50 LYS . 51707 1 52 51 SER . 51707 1 53 52 ASN . 51707 1 54 53 ARG . 51707 1 55 54 PRO . 51707 1 56 55 SER . 51707 1 57 56 GLY . 51707 1 58 57 ILE . 51707 1 59 58 PRO . 51707 1 60 59 ASP . 51707 1 61 60 ARG . 51707 1 62 61 PHE . 51707 1 63 62 SER . 51707 1 64 63 GLY . 51707 1 65 64 SER . 51707 1 66 65 SER . 51707 1 67 66 SER . 51707 1 68 67 GLY . 51707 1 69 68 ASN . 51707 1 70 69 THR . 51707 1 71 70 ALA . 51707 1 72 71 SER . 51707 1 73 72 LEU . 51707 1 74 73 THR . 51707 1 75 74 ILE . 51707 1 76 75 THR . 51707 1 77 76 GLY . 51707 1 78 77 ALA . 51707 1 79 78 GLN . 51707 1 80 79 ALA . 51707 1 81 80 GLU . 51707 1 82 81 ASP . 51707 1 83 82 GLU . 51707 1 84 83 ALA . 51707 1 85 84 ASP . 51707 1 86 85 TYR . 51707 1 87 86 TYR . 51707 1 88 87 CYS . 51707 1 89 88 ASN . 51707 1 90 89 SER . 51707 1 91 90 ARG . 51707 1 92 91 ASP . 51707 1 93 92 SER . 51707 1 94 93 SER . 51707 1 95 94 ALA . 51707 1 96 95 ASN . 51707 1 97 96 HIS . 51707 1 98 97 GLN . 51707 1 99 98 VAL . 51707 1 100 99 PHE . 51707 1 101 100 GLY . 51707 1 102 101 GLY . 51707 1 103 102 GLY . 51707 1 104 103 THR . 51707 1 105 104 LYS . 51707 1 106 105 LEU . 51707 1 107 106 THR . 51707 1 108 107 VAL . 51707 1 109 108 LEU . 51707 1 110 109 GLY . 51707 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 51707 1 . SER 2 2 51707 1 . SER 3 3 51707 1 . GLU 4 4 51707 1 . LEU 5 5 51707 1 . THR 6 6 51707 1 . GLN 7 7 51707 1 . ASP 8 8 51707 1 . PRO 9 9 51707 1 . ALA 10 10 51707 1 . VAL 11 11 51707 1 . SER 12 12 51707 1 . VAL 13 13 51707 1 . ALA 14 14 51707 1 . LEU 15 15 51707 1 . GLY 16 16 51707 1 . GLN 17 17 51707 1 . THR 18 18 51707 1 . VAL 19 19 51707 1 . ARG 20 20 51707 1 . ILE 21 21 51707 1 . THR 22 22 51707 1 . CYS 23 23 51707 1 . GLN 24 24 51707 1 . GLY 25 25 51707 1 . ASP 26 26 51707 1 . SER 27 27 51707 1 . LEU 28 28 51707 1 . ARG 29 29 51707 1 . SER 30 30 51707 1 . TYR 31 31 51707 1 . SER 32 32 51707 1 . ALA 33 33 51707 1 . SER 34 34 51707 1 . TRP 35 35 51707 1 . TYR 36 36 51707 1 . GLN 37 37 51707 1 . GLN 38 38 51707 1 . LYS 39 39 51707 1 . PRO 40 40 51707 1 . GLY 41 41 51707 1 . GLN 42 42 51707 1 . ALA 43 43 51707 1 . PRO 44 44 51707 1 . VAL 45 45 51707 1 . LEU 46 46 51707 1 . VAL 47 47 51707 1 . ILE 48 48 51707 1 . PHE 49 49 51707 1 . GLY 50 50 51707 1 . LYS 51 51 51707 1 . SER 52 52 51707 1 . ASN 53 53 51707 1 . ARG 54 54 51707 1 . PRO 55 55 51707 1 . SER 56 56 51707 1 . GLY 57 57 51707 1 . ILE 58 58 51707 1 . PRO 59 59 51707 1 . ASP 60 60 51707 1 . ARG 61 61 51707 1 . PHE 62 62 51707 1 . SER 63 63 51707 1 . GLY 64 64 51707 1 . SER 65 65 51707 1 . SER 66 66 51707 1 . SER 67 67 51707 1 . GLY 68 68 51707 1 . ASN 69 69 51707 1 . THR 70 70 51707 1 . ALA 71 71 51707 1 . SER 72 72 51707 1 . LEU 73 73 51707 1 . THR 74 74 51707 1 . ILE 75 75 51707 1 . THR 76 76 51707 1 . GLY 77 77 51707 1 . ALA 78 78 51707 1 . GLN 79 79 51707 1 . ALA 80 80 51707 1 . GLU 81 81 51707 1 . ASP 82 82 51707 1 . GLU 83 83 51707 1 . ALA 84 84 51707 1 . ASP 85 85 51707 1 . TYR 86 86 51707 1 . TYR 87 87 51707 1 . CYS 88 88 51707 1 . ASN 89 89 51707 1 . SER 90 90 51707 1 . ARG 91 91 51707 1 . ASP 92 92 51707 1 . SER 93 93 51707 1 . SER 94 94 51707 1 . ALA 95 95 51707 1 . ASN 96 96 51707 1 . HIS 97 97 51707 1 . GLN 98 98 51707 1 . VAL 99 99 51707 1 . PHE 100 100 51707 1 . GLY 101 101 51707 1 . GLY 102 102 51707 1 . GLY 103 103 51707 1 . THR 104 104 51707 1 . LYS 105 105 51707 1 . LEU 106 106 51707 1 . THR 107 107 51707 1 . VAL 108 108 51707 1 . LEU 109 109 51707 1 . GLY 110 110 51707 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 51707 _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 . . . . . . . . . . . . . 51707 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 51707 _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 . . 'pET 28(b+)' . . . 51707 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51707 _Sample.ID 1 _Sample.Name FOR005_R49G _Sample.Type 'Protein solution' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'Immunoglobulin light chain variable domain' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 700 . . uM . . . . 51707 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51707 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51707 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 51707 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample condition 1' _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' 0.07 . M 51707 1 pH 6.5 . pH 51707 1 pressure 1 . atm 51707 1 temperature 298 . K 51707 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51707 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 'v2, 4.1.1' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51707 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51707 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51707 2 processing . 51707 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 51707 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51707 _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' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51707 1 2 '3D CBCACONH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51707 1 3 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51707 1 4 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51707 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 51707 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1 _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 TMS 'methyl protons' . . . . ppm 0 external indirect 0.2514502001 . . . . . 51707 1 H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51707 1 N 15 TMS 'methyl protons' . . . . ppm 0 external indirect 0.101329120 . . . . . 51707 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 51707 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name FOR005_R49G _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' . . . 51707 1 2 '3D CBCACONH' . . . 51707 1 3 '2D 1H-15N HSQC' . . . 51707 1 4 '3D HNCA' . . . 51707 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 . . 51707 1 2 $software_2 . . 51707 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 3 3 SER H H 1 8.516 0.004 . 1 . . . . . 2 SER H . 51707 1 2 . 1 . 1 3 3 SER CA C 13 55.782 0.009 . 1 . . . . . 2 SER CA . 51707 1 3 . 1 . 1 3 3 SER CB C 13 61.298 0.000 . 1 . . . . . 2 SER CB . 51707 1 4 . 1 . 1 3 3 SER N N 15 118.058 0.000 . 1 . . . . . 2 SER N . 51707 1 5 . 1 . 1 4 4 GLU H H 1 8.292 0.001 . 1 . . . . . 3 GLU H . 51707 1 6 . 1 . 1 4 4 GLU CA C 13 54.448 0.041 . 1 . . . . . 3 GLU CA . 51707 1 7 . 1 . 1 4 4 GLU CB C 13 28.313 0.037 . 1 . . . . . 3 GLU CB . 51707 1 8 . 1 . 1 4 4 GLU N N 15 121.556 0.009 . 1 . . . . . 3 GLU N . 51707 1 9 . 1 . 1 5 5 LEU H H 1 8.214 0.002 . 1 . . . . . 4 LEU H . 51707 1 10 . 1 . 1 5 5 LEU CA C 13 50.976 0.079 . 1 . . . . . 4 LEU CA . 51707 1 11 . 1 . 1 5 5 LEU CB C 13 41.358 0.035 . 1 . . . . . 4 LEU CB . 51707 1 12 . 1 . 1 5 5 LEU N N 15 122.473 0.003 . 1 . . . . . 4 LEU N . 51707 1 13 . 1 . 1 6 6 THR H H 1 9.136 0.000 . 1 . . . . . 5 THR H . 51707 1 14 . 1 . 1 6 6 THR CA C 13 59.321 0.000 . 1 . . . . . 5 THR CA . 51707 1 15 . 1 . 1 6 6 THR CB C 13 68.140 0.023 . 1 . . . . . 5 THR CB . 51707 1 16 . 1 . 1 6 6 THR N N 15 117.038 0.005 . 1 . . . . . 5 THR N . 51707 1 17 . 1 . 1 7 7 GLN H H 1 8.717 0.010 . 1 . . . . . 6 GLN H . 51707 1 18 . 1 . 1 7 7 GLN CA C 13 51.336 0.000 . 1 . . . . . 6 GLN CA . 51707 1 19 . 1 . 1 7 7 GLN CB C 13 31.633 0.000 . 1 . . . . . 6 GLN CB . 51707 1 20 . 1 . 1 7 7 GLN N N 15 122.180 0.120 . 1 . . . . . 6 GLN N . 51707 1 21 . 1 . 1 8 8 ASP H H 1 8.840 0.000 . 1 . . . . . 7 ASP H . 51707 1 22 . 1 . 1 8 8 ASP CA C 13 50.842 0.000 . 1 . . . . . 7 ASP CA . 51707 1 23 . 1 . 1 8 8 ASP CB C 13 37.913 0.000 . 1 . . . . . 7 ASP CB . 51707 1 24 . 1 . 1 8 8 ASP N N 15 124.205 0.007 . 1 . . . . . 7 ASP N . 51707 1 25 . 1 . 1 10 10 ALA H H 1 7.660 0.000 . 1 . . . . . 9 ALA H . 51707 1 26 . 1 . 1 10 10 ALA CA C 13 49.821 0.069 . 1 . . . . . 9 ALA CA . 51707 1 27 . 1 . 1 10 10 ALA CB C 13 18.561 0.022 . 1 . . . . . 9 ALA CB . 51707 1 28 . 1 . 1 10 10 ALA N N 15 119.163 0.002 . 1 . . . . . 9 ALA N . 51707 1 29 . 1 . 1 11 11 VAL H H 1 8.524 0.001 . 1 . . . . . 10 VAL H . 51707 1 30 . 1 . 1 11 11 VAL CA C 13 58.269 0.058 . 1 . . . . . 10 VAL CA . 51707 1 31 . 1 . 1 11 11 VAL CB C 13 33.290 0.020 . 1 . . . . . 10 VAL CB . 51707 1 32 . 1 . 1 11 11 VAL N N 15 120.547 0.013 . 1 . . . . . 10 VAL N . 51707 1 33 . 1 . 1 12 12 SER H H 1 8.283 0.004 . 1 . . . . . 11 SER H . 51707 1 34 . 1 . 1 12 12 SER CA C 13 53.492 0.029 . 1 . . . . . 11 SER CA . 51707 1 35 . 1 . 1 12 12 SER CB C 13 63.567 0.048 . 1 . . . . . 11 SER CB . 51707 1 36 . 1 . 1 12 12 SER N N 15 119.348 0.146 . 1 . . . . . 11 SER N . 51707 1 37 . 1 . 1 13 13 VAL H H 1 8.572 0.001 . 1 . . . . . 12 VAL H . 51707 1 38 . 1 . 1 13 13 VAL CA C 13 56.270 0.050 . 1 . . . . . 12 VAL CA . 51707 1 39 . 1 . 1 13 13 VAL CB C 13 33.015 0.093 . 1 . . . . . 12 VAL CB . 51707 1 40 . 1 . 1 13 13 VAL N N 15 120.271 0.057 . 1 . . . . . 12 VAL N . 51707 1 41 . 1 . 1 14 14 ALA H H 1 8.269 0.001 . 1 . . . . . 13 ALA H . 51707 1 42 . 1 . 1 14 14 ALA CA C 13 48.715 0.061 . 1 . . . . . 13 ALA CA . 51707 1 43 . 1 . 1 14 14 ALA CB C 13 16.554 0.027 . 1 . . . . . 13 ALA CB . 51707 1 44 . 1 . 1 14 14 ALA N N 15 128.314 0.003 . 1 . . . . . 13 ALA N . 51707 1 45 . 1 . 1 15 15 LEU H H 1 7.926 0.004 . 1 . . . . . 14 LEU H . 51707 1 46 . 1 . 1 15 15 LEU CA C 13 54.419 0.000 . 1 . . . . . 14 LEU CA . 51707 1 47 . 1 . 1 15 15 LEU CB C 13 39.941 0.019 . 1 . . . . . 14 LEU CB . 51707 1 48 . 1 . 1 15 15 LEU N N 15 121.433 0.073 . 1 . . . . . 14 LEU N . 51707 1 49 . 1 . 1 16 16 GLY H H 1 9.705 0.000 . 1 . . . . . 15 GLY H . 51707 1 50 . 1 . 1 16 16 GLY CA C 13 42.541 0.032 . 1 . . . . . 15 GLY CA . 51707 1 51 . 1 . 1 16 16 GLY N N 15 114.002 0.003 . 1 . . . . . 15 GLY N . 51707 1 52 . 1 . 1 17 17 GLN H H 1 8.139 0.001 . 1 . . . . . 16 GLN H . 51707 1 53 . 1 . 1 17 17 GLN CA C 13 52.107 0.010 . 1 . . . . . 16 GLN CA . 51707 1 54 . 1 . 1 17 17 GLN CB C 13 26.031 0.017 . 1 . . . . . 16 GLN CB . 51707 1 55 . 1 . 1 17 17 GLN N N 15 120.884 0.021 . 1 . . . . . 16 GLN N . 51707 1 56 . 1 . 1 18 18 THR H H 1 8.307 0.002 . 1 . . . . . 17 THR H . 51707 1 57 . 1 . 1 18 18 THR CA C 13 59.475 0.065 . 1 . . . . . 17 THR CA . 51707 1 58 . 1 . 1 18 18 THR CB C 13 67.763 0.045 . 1 . . . . . 17 THR CB . 51707 1 59 . 1 . 1 18 18 THR N N 15 117.387 0.002 . 1 . . . . . 17 THR N . 51707 1 60 . 1 . 1 19 19 VAL H H 1 8.683 0.001 . 1 . . . . . 18 VAL H . 51707 1 61 . 1 . 1 19 19 VAL CA C 13 56.533 0.000 . 1 . . . . . 18 VAL CA . 51707 1 62 . 1 . 1 19 19 VAL CB C 13 32.397 0.009 . 1 . . . . . 18 VAL CB . 51707 1 63 . 1 . 1 19 19 VAL N N 15 126.885 0.003 . 1 . . . . . 18 VAL N . 51707 1 64 . 1 . 1 20 20 ARG H H 1 7.983 0.001 . 1 . . . . . 19 ARG H . 51707 1 65 . 1 . 1 20 20 ARG CA C 13 51.541 0.016 . 1 . . . . . 19 ARG CA . 51707 1 66 . 1 . 1 20 20 ARG CB C 13 30.253 0.075 . 1 . . . . . 19 ARG CB . 51707 1 67 . 1 . 1 20 20 ARG N N 15 126.549 0.003 . 1 . . . . . 19 ARG N . 51707 1 68 . 1 . 1 21 21 ILE H H 1 9.164 0.000 . 1 . . . . . 20 ILE H . 51707 1 69 . 1 . 1 21 21 ILE CA C 13 57.868 0.010 . 1 . . . . . 20 ILE CA . 51707 1 70 . 1 . 1 21 21 ILE CB C 13 37.480 0.066 . 1 . . . . . 20 ILE CB . 51707 1 71 . 1 . 1 21 21 ILE N N 15 127.056 0.005 . 1 . . . . . 20 ILE N . 51707 1 72 . 1 . 1 22 22 THR H H 1 8.438 0.001 . 1 . . . . . 21 THR H . 51707 1 73 . 1 . 1 22 22 THR CA C 13 59.403 0.000 . 1 . . . . . 21 THR CA . 51707 1 74 . 1 . 1 22 22 THR CB C 13 68.966 0.041 . 1 . . . . . 21 THR CB . 51707 1 75 . 1 . 1 22 22 THR N N 15 118.680 0.010 . 1 . . . . . 21 THR N . 51707 1 76 . 1 . 1 23 23 CYS H H 1 9.252 0.000 . 1 . . . . . 22 CYS H . 51707 1 77 . 1 . 1 23 23 CYS CA C 13 51.337 0.001 . 1 . . . . . 22 CYS CA . 51707 1 78 . 1 . 1 23 23 CYS CB C 13 43.977 0.025 . 1 . . . . . 22 CYS CB . 51707 1 79 . 1 . 1 23 23 CYS N N 15 123.619 0.003 . 1 . . . . . 22 CYS N . 51707 1 80 . 1 . 1 24 24 GLN H H 1 8.853 0.002 . 1 . . . . . 23 GLN H . 51707 1 81 . 1 . 1 24 24 GLN CA C 13 51.512 0.029 . 1 . . . . . 23 GLN CA . 51707 1 82 . 1 . 1 24 24 GLN CB C 13 30.522 0.000 . 1 . . . . . 23 GLN CB . 51707 1 83 . 1 . 1 24 24 GLN N N 15 123.365 0.010 . 1 . . . . . 23 GLN N . 51707 1 84 . 1 . 1 25 25 GLY H H 1 8.503 0.014 . 1 . . . . . 24 GLY H . 51707 1 85 . 1 . 1 25 25 GLY CA C 13 43.645 0.043 . 1 . . . . . 24 GLY CA . 51707 1 86 . 1 . 1 25 25 GLY N N 15 110.889 0.171 . 1 . . . . . 24 GLY N . 51707 1 87 . 1 . 1 26 26 ASP H H 1 9.039 0.001 . 1 . . . . . 25 ASP H . 51707 1 88 . 1 . 1 26 26 ASP CA C 13 55.464 0.000 . 1 . . . . . 25 ASP CA . 51707 1 89 . 1 . 1 26 26 ASP CB C 13 38.097 0.000 . 1 . . . . . 25 ASP CB . 51707 1 90 . 1 . 1 26 26 ASP N N 15 123.062 0.003 . 1 . . . . . 25 ASP N . 51707 1 91 . 1 . 1 27 27 SER H H 1 9.073 0.002 . 1 . . . . . 26 SER H . 51707 1 92 . 1 . 1 27 27 SER CA C 13 55.482 0.000 . 1 . . . . . 26 SER CA . 51707 1 93 . 1 . 1 27 27 SER CB C 13 59.892 0.000 . 1 . . . . . 26 SER CB . 51707 1 94 . 1 . 1 27 27 SER N N 15 115.942 0.010 . 1 . . . . . 26 SER N . 51707 1 95 . 1 . 1 28 28 LEU H H 1 7.311 0.003 . 1 . . . . . 27 LEU H . 51707 1 96 . 1 . 1 28 28 LEU CA C 13 53.041 0.000 . 1 . . . . . 27 LEU CA . 51707 1 97 . 1 . 1 28 28 LEU CB C 13 37.174 0.048 . 1 . . . . . 27 LEU CB . 51707 1 98 . 1 . 1 28 28 LEU N N 15 119.249 0.006 . 1 . . . . . 27 LEU N . 51707 1 99 . 1 . 1 29 29 ARG H H 1 7.418 0.001 . 1 . . . . . 28 ARG H . 51707 1 100 . 1 . 1 29 29 ARG CA C 13 55.512 0.017 . 1 . . . . . 28 ARG CA . 51707 1 101 . 1 . 1 29 29 ARG CB C 13 27.595 0.017 . 1 . . . . . 28 ARG CB . 51707 1 102 . 1 . 1 29 29 ARG N N 15 114.795 0.001 . 1 . . . . . 28 ARG N . 51707 1 103 . 1 . 1 30 30 SER H H 1 7.275 0.004 . 1 . . . . . 29 SER H . 51707 1 104 . 1 . 1 30 30 SER CA C 13 56.345 0.078 . 1 . . . . . 29 SER CA . 51707 1 105 . 1 . 1 30 30 SER CB C 13 62.259 0.005 . 1 . . . . . 29 SER CB . 51707 1 106 . 1 . 1 30 30 SER N N 15 110.721 0.035 . 1 . . . . . 29 SER N . 51707 1 107 . 1 . 1 31 31 TYR H H 1 7.951 0.012 . 1 . . . . . 30 TYR H . 51707 1 108 . 1 . 1 31 31 TYR CA C 13 54.485 0.000 . 1 . . . . . 30 TYR CA . 51707 1 109 . 1 . 1 31 31 TYR CB C 13 37.639 0.034 . 1 . . . . . 30 TYR CB . 51707 1 110 . 1 . 1 31 31 TYR N N 15 121.500 0.110 . 1 . . . . . 30 TYR N . 51707 1 111 . 1 . 1 32 32 SER H H 1 8.234 0.001 . 1 . . . . . 31 SER H . 51707 1 112 . 1 . 1 32 32 SER CA C 13 55.548 0.075 . 1 . . . . . 31 SER CA . 51707 1 113 . 1 . 1 32 32 SER CB C 13 61.733 0.022 . 1 . . . . . 31 SER CB . 51707 1 114 . 1 . 1 32 32 SER N N 15 115.662 0.008 . 1 . . . . . 31 SER N . 51707 1 115 . 1 . 1 33 33 ALA H H 1 8.441 0.003 . 1 . . . . . 32 ALA H . 51707 1 116 . 1 . 1 33 33 ALA CA C 13 49.327 0.000 . 1 . . . . . 32 ALA CA . 51707 1 117 . 1 . 1 33 33 ALA CB C 13 17.169 0.000 . 1 . . . . . 32 ALA CB . 51707 1 118 . 1 . 1 33 33 ALA N N 15 127.363 0.068 . 1 . . . . . 32 ALA N . 51707 1 119 . 1 . 1 34 34 SER H H 1 8.545 0.001 . 1 . . . . . 33 SER H . 51707 1 120 . 1 . 1 34 34 SER CA C 13 54.943 0.000 . 1 . . . . . 33 SER CA . 51707 1 121 . 1 . 1 34 34 SER CB C 13 63.742 0.089 . 1 . . . . . 33 SER CB . 51707 1 122 . 1 . 1 34 34 SER N N 15 115.045 0.003 . 1 . . . . . 33 SER N . 51707 1 123 . 1 . 1 35 35 TRP H H 1 9.032 0.009 . 1 . . . . . 34 TRP H . 51707 1 124 . 1 . 1 35 35 TRP CA C 13 53.086 0.035 . 1 . . . . . 34 TRP CA . 51707 1 125 . 1 . 1 35 35 TRP CB C 13 30.737 0.049 . 1 . . . . . 34 TRP CB . 51707 1 126 . 1 . 1 35 35 TRP N N 15 119.107 0.067 . 1 . . . . . 34 TRP N . 51707 1 127 . 1 . 1 36 36 TYR H H 1 9.425 0.001 . 1 . . . . . 35 TYR H . 51707 1 128 . 1 . 1 36 36 TYR CA C 13 53.900 0.059 . 1 . . . . . 35 TYR CA . 51707 1 129 . 1 . 1 36 36 TYR CB C 13 39.858 0.063 . 1 . . . . . 35 TYR CB . 51707 1 130 . 1 . 1 36 36 TYR N N 15 120.129 0.006 . 1 . . . . . 35 TYR N . 51707 1 131 . 1 . 1 37 37 GLN H H 1 9.693 0.001 . 1 . . . . . 36 GLN H . 51707 1 132 . 1 . 1 37 37 GLN CA C 13 51.223 0.024 . 1 . . . . . 36 GLN CA . 51707 1 133 . 1 . 1 37 37 GLN CB C 13 31.821 0.051 . 1 . . . . . 36 GLN CB . 51707 1 134 . 1 . 1 37 37 GLN N N 15 123.311 0.002 . 1 . . . . . 36 GLN N . 51707 1 135 . 1 . 1 38 38 GLN H H 1 9.613 0.000 . 1 . . . . . 37 GLN H . 51707 1 136 . 1 . 1 38 38 GLN CA C 13 52.560 0.000 . 1 . . . . . 37 GLN CA . 51707 1 137 . 1 . 1 38 38 GLN CB C 13 29.479 0.005 . 1 . . . . . 37 GLN CB . 51707 1 138 . 1 . 1 38 38 GLN N N 15 128.899 0.003 . 1 . . . . . 37 GLN N . 51707 1 139 . 1 . 1 39 39 LYS H H 1 8.886 0.000 . 1 . . . . . 38 LYS H . 51707 1 140 . 1 . 1 39 39 LYS CA C 13 51.930 0.000 . 1 . . . . . 38 LYS CA . 51707 1 141 . 1 . 1 39 39 LYS CB C 13 29.728 0.000 . 1 . . . . . 38 LYS CB . 51707 1 142 . 1 . 1 39 39 LYS N N 15 130.984 0.004 . 1 . . . . . 38 LYS N . 51707 1 143 . 1 . 1 41 41 GLY H H 1 8.737 0.001 . 1 . . . . . 40 GLY H . 51707 1 144 . 1 . 1 41 41 GLY CA C 13 43.043 0.003 . 1 . . . . . 40 GLY CA . 51707 1 145 . 1 . 1 41 41 GLY N N 15 112.118 0.009 . 1 . . . . . 40 GLY N . 51707 1 146 . 1 . 1 42 42 GLN H H 1 7.667 0.001 . 1 . . . . . 41 GLN H . 51707 1 147 . 1 . 1 42 42 GLN CA C 13 50.921 0.073 . 1 . . . . . 41 GLN CA . 51707 1 148 . 1 . 1 42 42 GLN CB C 13 29.093 0.008 . 1 . . . . . 41 GLN CB . 51707 1 149 . 1 . 1 42 42 GLN N N 15 117.732 0.002 . 1 . . . . . 41 GLN N . 51707 1 150 . 1 . 1 43 43 ALA H H 1 8.321 0.001 . 1 . . . . . 42 ALA H . 51707 1 151 . 1 . 1 43 43 ALA CA C 13 48.059 0.000 . 1 . . . . . 42 ALA CA . 51707 1 152 . 1 . 1 43 43 ALA CB C 13 14.615 0.000 . 1 . . . . . 42 ALA CB . 51707 1 153 . 1 . 1 43 43 ALA N N 15 124.015 0.005 . 1 . . . . . 42 ALA N . 51707 1 154 . 1 . 1 45 45 VAL H H 1 9.107 0.001 . 1 . . . . . 44 VAL H . 51707 1 155 . 1 . 1 45 45 VAL CA C 13 58.444 0.092 . 1 . . . . . 44 VAL CA . 51707 1 156 . 1 . 1 45 45 VAL CB C 13 32.778 0.038 . 1 . . . . . 44 VAL CB . 51707 1 157 . 1 . 1 45 45 VAL N N 15 123.290 0.008 . 1 . . . . . 44 VAL N . 51707 1 158 . 1 . 1 46 46 LEU H H 1 8.521 0.001 . 1 . . . . . 45 LEU H . 51707 1 159 . 1 . 1 46 46 LEU CA C 13 53.081 0.000 . 1 . . . . . 45 LEU CA . 51707 1 160 . 1 . 1 46 46 LEU CB C 13 39.709 0.007 . 1 . . . . . 45 LEU CB . 51707 1 161 . 1 . 1 46 46 LEU N N 15 130.302 0.001 . 1 . . . . . 45 LEU N . 51707 1 162 . 1 . 1 47 47 VAL H H 1 8.640 0.003 . 1 . . . . . 46 VAL H . 51707 1 163 . 1 . 1 47 47 VAL CA C 13 59.675 0.000 . 1 . . . . . 46 VAL CA . 51707 1 164 . 1 . 1 47 47 VAL CB C 13 30.506 0.009 . 1 . . . . . 46 VAL CB . 51707 1 165 . 1 . 1 47 47 VAL N N 15 121.039 0.003 . 1 . . . . . 46 VAL N . 51707 1 166 . 1 . 1 48 48 ILE H H 1 6.998 0.002 . 1 . . . . . 47 ILE H . 51707 1 167 . 1 . 1 48 48 ILE CA C 13 53.836 0.020 . 1 . . . . . 47 ILE CA . 51707 1 168 . 1 . 1 48 48 ILE CB C 13 39.347 0.024 . 1 . . . . . 47 ILE CB . 51707 1 169 . 1 . 1 48 48 ILE N N 15 115.242 0.007 . 1 . . . . . 47 ILE N . 51707 1 170 . 1 . 1 49 49 PHE H H 1 9.089 0.001 . 1 . . . . . 48 PHE H . 51707 1 171 . 1 . 1 49 49 PHE CA C 13 52.574 0.000 . 1 . . . . . 48 PHE CA . 51707 1 172 . 1 . 1 49 49 PHE CB C 13 40.039 0.036 . 1 . . . . . 48 PHE CB . 51707 1 173 . 1 . 1 49 49 PHE N N 15 121.890 0.001 . 1 . . . . . 48 PHE N . 51707 1 174 . 1 . 1 50 50 GLY H H 1 8.821 0.000 . 1 . . . . . 49 GLY H . 51707 1 175 . 1 . 1 50 50 GLY CA C 13 45.235 0.004 . 1 . . . . . 49 GLY CA . 51707 1 176 . 1 . 1 50 50 GLY N N 15 110.412 0.001 . 1 . . . . . 49 GLY N . 51707 1 177 . 1 . 1 51 51 LYS H H 1 8.553 0.003 . 1 . . . . . 50 LYS H . 51707 1 178 . 1 . 1 51 51 LYS CA C 13 57.620 0.000 . 1 . . . . . 50 LYS CA . 51707 1 179 . 1 . 1 51 51 LYS CB C 13 29.296 0.013 . 1 . . . . . 50 LYS CB . 51707 1 180 . 1 . 1 51 51 LYS N N 15 116.301 0.000 . 1 . . . . . 50 LYS N . 51707 1 181 . 1 . 1 52 52 SER H H 1 7.941 0.005 . 1 . . . . . 51 SER H . 51707 1 182 . 1 . 1 52 52 SER CA C 13 55.099 0.016 . 1 . . . . . 51 SER CA . 51707 1 183 . 1 . 1 52 52 SER CB C 13 62.596 0.009 . 1 . . . . . 51 SER CB . 51707 1 184 . 1 . 1 52 52 SER N N 15 109.955 0.000 . 1 . . . . . 51 SER N . 51707 1 185 . 1 . 1 53 53 ASN H H 1 8.362 0.002 . 1 . . . . . 52 ASN H . 51707 1 186 . 1 . 1 53 53 ASN CA C 13 50.503 0.068 . 1 . . . . . 52 ASN CA . 51707 1 187 . 1 . 1 53 53 ASN CB C 13 36.278 0.001 . 1 . . . . . 52 ASN CB . 51707 1 188 . 1 . 1 53 53 ASN N N 15 121.089 0.003 . 1 . . . . . 52 ASN N . 51707 1 189 . 1 . 1 54 54 ARG H H 1 8.501 0.004 . 1 . . . . . 53 ARG H . 51707 1 190 . 1 . 1 54 54 ARG CA C 13 50.548 0.000 . 1 . . . . . 53 ARG CA . 51707 1 191 . 1 . 1 54 54 ARG CB C 13 30.446 0.000 . 1 . . . . . 53 ARG CB . 51707 1 192 . 1 . 1 54 54 ARG N N 15 123.039 0.002 . 1 . . . . . 53 ARG N . 51707 1 193 . 1 . 1 56 56 SER H H 1 8.479 0.001 . 1 . . . . . 55 SER H . 51707 1 194 . 1 . 1 56 56 SER CA C 13 57.536 0.042 . 1 . . . . . 55 SER CA . 51707 1 195 . 1 . 1 56 56 SER CB C 13 60.380 0.041 . 1 . . . . . 55 SER CB . 51707 1 196 . 1 . 1 56 56 SER N N 15 116.134 0.015 . 1 . . . . . 55 SER N . 51707 1 197 . 1 . 1 57 57 GLY H H 1 8.691 0.001 . 1 . . . . . 56 GLY H . 51707 1 198 . 1 . 1 57 57 GLY CA C 13 42.438 0.036 . 1 . . . . . 56 GLY CA . 51707 1 199 . 1 . 1 57 57 GLY N N 15 112.988 0.003 . 1 . . . . . 56 GLY N . 51707 1 200 . 1 . 1 58 58 ILE H H 1 7.324 0.001 . 1 . . . . . 57 ILE H . 51707 1 201 . 1 . 1 58 58 ILE CA C 13 52.698 0.000 . 1 . . . . . 57 ILE CA . 51707 1 202 . 1 . 1 58 58 ILE CB C 13 33.904 0.000 . 1 . . . . . 57 ILE CB . 51707 1 203 . 1 . 1 58 58 ILE N N 15 123.309 0.003 . 1 . . . . . 57 ILE N . 51707 1 204 . 1 . 1 60 60 ASP H H 1 8.415 0.001 . 1 . . . . . 59 ASP H . 51707 1 205 . 1 . 1 60 60 ASP CA C 13 52.988 0.000 . 1 . . . . . 59 ASP CA . 51707 1 206 . 1 . 1 60 60 ASP CB C 13 36.994 0.045 . 1 . . . . . 59 ASP CB . 51707 1 207 . 1 . 1 60 60 ASP N N 15 119.142 0.055 . 1 . . . . . 59 ASP N . 51707 1 208 . 1 . 1 61 61 ARG H H 1 6.862 0.006 . 1 . . . . . 60 ARG H . 51707 1 209 . 1 . 1 61 61 ARG CA C 13 54.189 0.005 . 1 . . . . . 60 ARG CA . 51707 1 210 . 1 . 1 61 61 ARG CB C 13 26.456 0.039 . 1 . . . . . 60 ARG CB . 51707 1 211 . 1 . 1 61 61 ARG N N 15 113.978 0.058 . 1 . . . . . 60 ARG N . 51707 1 212 . 1 . 1 62 62 PHE H H 1 7.570 0.000 . 1 . . . . . 61 PHE H . 51707 1 213 . 1 . 1 62 62 PHE CA C 13 55.269 0.025 . 1 . . . . . 61 PHE CA . 51707 1 214 . 1 . 1 62 62 PHE CB C 13 37.606 0.038 . 1 . . . . . 61 PHE CB . 51707 1 215 . 1 . 1 62 62 PHE N N 15 120.540 0.002 . 1 . . . . . 61 PHE N . 51707 1 216 . 1 . 1 63 63 SER H H 1 8.882 0.000 . 1 . . . . . 62 SER H . 51707 1 217 . 1 . 1 63 63 SER CA C 13 54.727 0.086 . 1 . . . . . 62 SER CA . 51707 1 218 . 1 . 1 63 63 SER CB C 13 63.197 0.020 . 1 . . . . . 62 SER CB . 51707 1 219 . 1 . 1 63 63 SER N N 15 114.809 0.003 . 1 . . . . . 62 SER N . 51707 1 220 . 1 . 1 64 64 GLY H H 1 8.638 0.000 . 1 . . . . . 63 GLY H . 51707 1 221 . 1 . 1 64 64 GLY CA C 13 41.801 0.050 . 1 . . . . . 63 GLY CA . 51707 1 222 . 1 . 1 64 64 GLY N N 15 107.441 0.004 . 1 . . . . . 63 GLY N . 51707 1 223 . 1 . 1 65 65 SER H H 1 8.466 0.001 . 1 . . . . . 64 SER H . 51707 1 224 . 1 . 1 65 65 SER CA C 13 54.733 0.000 . 1 . . . . . 64 SER CA . 51707 1 225 . 1 . 1 65 65 SER CB C 13 63.192 0.017 . 1 . . . . . 64 SER CB . 51707 1 226 . 1 . 1 65 65 SER N N 15 112.929 0.002 . 1 . . . . . 64 SER N . 51707 1 227 . 1 . 1 66 66 SER H H 1 8.634 0.003 . 1 . . . . . 65 SER H . 51707 1 228 . 1 . 1 66 66 SER CA C 13 56.026 0.020 . 1 . . . . . 65 SER CA . 51707 1 229 . 1 . 1 66 66 SER CB C 13 62.774 0.091 . 1 . . . . . 65 SER CB . 51707 1 230 . 1 . 1 66 66 SER N N 15 116.179 0.006 . 1 . . . . . 65 SER N . 51707 1 231 . 1 . 1 67 67 SER H H 1 8.129 0.001 . 1 . . . . . 66 SER H . 51707 1 232 . 1 . 1 67 67 SER CA C 13 55.397 0.000 . 1 . . . . . 66 SER CA . 51707 1 233 . 1 . 1 67 67 SER CB C 13 61.467 0.000 . 1 . . . . . 66 SER CB . 51707 1 234 . 1 . 1 67 67 SER N N 15 117.665 0.007 . 1 . . . . . 66 SER N . 51707 1 235 . 1 . 1 69 69 ASN H H 1 8.482 0.001 . 1 . . . . . 68 ASN H . 51707 1 236 . 1 . 1 69 69 ASN CA C 13 49.342 0.009 . 1 . . . . . 68 ASN CA . 51707 1 237 . 1 . 1 69 69 ASN CB C 13 35.134 0.078 . 1 . . . . . 68 ASN CB . 51707 1 238 . 1 . 1 69 69 ASN N N 15 124.701 0.016 . 1 . . . . . 68 ASN N . 51707 1 239 . 1 . 1 70 70 THR H H 1 8.072 0.001 . 1 . . . . . 69 THR H . 51707 1 240 . 1 . 1 70 70 THR CA C 13 58.208 0.056 . 1 . . . . . 69 THR CA . 51707 1 241 . 1 . 1 70 70 THR CB C 13 70.072 0.079 . 1 . . . . . 69 THR CB . 51707 1 242 . 1 . 1 70 70 THR N N 15 110.160 0.001 . 1 . . . . . 69 THR N . 51707 1 243 . 1 . 1 71 71 ALA H H 1 9.341 0.000 . 1 . . . . . 70 ALA H . 51707 1 244 . 1 . 1 71 71 ALA CA C 13 48.736 0.072 . 1 . . . . . 70 ALA CA . 51707 1 245 . 1 . 1 71 71 ALA CB C 13 20.065 0.049 . 1 . . . . . 70 ALA CB . 51707 1 246 . 1 . 1 71 71 ALA N N 15 127.810 0.003 . 1 . . . . . 70 ALA N . 51707 1 247 . 1 . 1 72 72 SER H H 1 9.013 0.000 . 1 . . . . . 71 SER H . 51707 1 248 . 1 . 1 72 72 SER CA C 13 54.968 0.000 . 1 . . . . . 71 SER CA . 51707 1 249 . 1 . 1 72 72 SER CB C 13 63.650 0.053 . 1 . . . . . 71 SER CB . 51707 1 250 . 1 . 1 72 72 SER N N 15 114.468 0.002 . 1 . . . . . 71 SER N . 51707 1 251 . 1 . 1 73 73 LEU H H 1 8.595 0.001 . 1 . . . . . 72 LEU H . 51707 1 252 . 1 . 1 73 73 LEU CA C 13 50.051 0.077 . 1 . . . . . 72 LEU CA . 51707 1 253 . 1 . 1 73 73 LEU CB C 13 39.080 0.015 . 1 . . . . . 72 LEU CB . 51707 1 254 . 1 . 1 73 73 LEU N N 15 129.108 0.003 . 1 . . . . . 72 LEU N . 51707 1 255 . 1 . 1 74 74 THR H H 1 8.933 0.001 . 1 . . . . . 73 THR H . 51707 1 256 . 1 . 1 74 74 THR CA C 13 59.061 0.000 . 1 . . . . . 73 THR CA . 51707 1 257 . 1 . 1 74 74 THR CB C 13 67.163 0.013 . 1 . . . . . 73 THR CB . 51707 1 258 . 1 . 1 74 74 THR N N 15 123.598 0.008 . 1 . . . . . 73 THR N . 51707 1 259 . 1 . 1 75 75 ILE H H 1 8.544 0.001 . 1 . . . . . 74 ILE H . 51707 1 260 . 1 . 1 75 75 ILE CA C 13 57.358 0.054 . 1 . . . . . 74 ILE CA . 51707 1 261 . 1 . 1 75 75 ILE CB C 13 36.420 0.000 . 1 . . . . . 74 ILE CB . 51707 1 262 . 1 . 1 75 75 ILE N N 15 126.634 0.007 . 1 . . . . . 74 ILE N . 51707 1 263 . 1 . 1 76 76 THR H H 1 8.448 0.018 . 1 . . . . . 75 THR H . 51707 1 264 . 1 . 1 76 76 THR CA C 13 58.665 0.000 . 1 . . . . . 75 THR CA . 51707 1 265 . 1 . 1 76 76 THR CB C 13 66.359 0.001 . 1 . . . . . 75 THR CB . 51707 1 266 . 1 . 1 76 76 THR N N 15 122.646 0.087 . 1 . . . . . 75 THR N . 51707 1 267 . 1 . 1 77 77 GLY H H 1 7.222 0.001 . 1 . . . . . 76 GLY H . 51707 1 268 . 1 . 1 77 77 GLY CA C 13 43.963 0.023 . 1 . . . . . 76 GLY CA . 51707 1 269 . 1 . 1 77 77 GLY N N 15 113.325 0.011 . 1 . . . . . 76 GLY N . 51707 1 270 . 1 . 1 78 78 ALA H H 1 8.163 0.003 . 1 . . . . . 77 ALA H . 51707 1 271 . 1 . 1 78 78 ALA CA C 13 50.821 0.027 . 1 . . . . . 77 ALA CA . 51707 1 272 . 1 . 1 78 78 ALA CB C 13 16.242 0.064 . 1 . . . . . 77 ALA CB . 51707 1 273 . 1 . 1 78 78 ALA N N 15 120.984 0.000 . 1 . . . . . 77 ALA N . 51707 1 274 . 1 . 1 79 79 GLN H H 1 9.015 0.004 . 1 . . . . . 78 GLN H . 51707 1 275 . 1 . 1 79 79 GLN CA C 13 50.550 0.000 . 1 . . . . . 78 GLN CA . 51707 1 276 . 1 . 1 79 79 GLN CB C 13 29.446 0.003 . 1 . . . . . 78 GLN CB . 51707 1 277 . 1 . 1 79 79 GLN N N 15 121.264 0.095 . 1 . . . . . 78 GLN N . 51707 1 278 . 1 . 1 80 80 ALA H H 1 8.811 0.001 . 1 . . . . . 79 ALA H . 51707 1 279 . 1 . 1 80 80 ALA CA C 13 53.492 0.041 . 1 . . . . . 79 ALA CA . 51707 1 280 . 1 . 1 80 80 ALA CB C 13 14.990 0.055 . 1 . . . . . 79 ALA CB . 51707 1 281 . 1 . 1 80 80 ALA N N 15 125.260 0.006 . 1 . . . . . 79 ALA N . 51707 1 282 . 1 . 1 81 81 GLU H H 1 8.787 0.000 . 1 . . . . . 80 GLU H . 51707 1 283 . 1 . 1 81 81 GLU CA C 13 54.997 0.000 . 1 . . . . . 80 GLU CA . 51707 1 284 . 1 . 1 81 81 GLU CB C 13 25.947 0.030 . 1 . . . . . 80 GLU CB . 51707 1 285 . 1 . 1 81 81 GLU N N 15 113.464 0.002 . 1 . . . . . 80 GLU N . 51707 1 286 . 1 . 1 82 82 ASP H H 1 8.024 0.001 . 1 . . . . . 81 ASP H . 51707 1 287 . 1 . 1 82 82 ASP CA C 13 51.920 0.030 . 1 . . . . . 81 ASP CA . 51707 1 288 . 1 . 1 82 82 ASP CB C 13 37.712 0.034 . 1 . . . . . 81 ASP CB . 51707 1 289 . 1 . 1 82 82 ASP N N 15 119.287 0.005 . 1 . . . . . 81 ASP N . 51707 1 290 . 1 . 1 83 83 GLU H H 1 7.392 0.001 . 1 . . . . . 82 GLU H . 51707 1 291 . 1 . 1 83 83 GLU CA C 13 56.521 0.000 . 1 . . . . . 82 GLU CA . 51707 1 292 . 1 . 1 83 83 GLU CB C 13 27.114 0.039 . 1 . . . . . 82 GLU CB . 51707 1 293 . 1 . 1 83 83 GLU N N 15 122.379 0.004 . 1 . . . . . 82 GLU N . 51707 1 294 . 1 . 1 84 84 ALA H H 1 7.999 0.001 . 1 . . . . . 83 ALA H . 51707 1 295 . 1 . 1 84 84 ALA CA C 13 48.792 0.087 . 1 . . . . . 83 ALA CA . 51707 1 296 . 1 . 1 84 84 ALA CB C 13 18.260 0.017 . 1 . . . . . 83 ALA CB . 51707 1 297 . 1 . 1 84 84 ALA N N 15 127.685 0.013 . 1 . . . . . 83 ALA N . 51707 1 298 . 1 . 1 85 85 ASP H H 1 7.849 0.000 . 1 . . . . . 84 ASP H . 51707 1 299 . 1 . 1 85 85 ASP CA C 13 50.912 0.078 . 1 . . . . . 84 ASP CA . 51707 1 300 . 1 . 1 85 85 ASP CB C 13 40.344 0.043 . 1 . . . . . 84 ASP CB . 51707 1 301 . 1 . 1 85 85 ASP N N 15 117.780 0.004 . 1 . . . . . 84 ASP N . 51707 1 302 . 1 . 1 86 86 TYR H H 1 9.018 0.003 . 1 . . . . . 85 TYR H . 51707 1 303 . 1 . 1 86 86 TYR CA C 13 54.279 0.051 . 1 . . . . . 85 TYR CA . 51707 1 304 . 1 . 1 86 86 TYR CB C 13 39.770 0.000 . 1 . . . . . 85 TYR CB . 51707 1 305 . 1 . 1 86 86 TYR N N 15 119.138 0.067 . 1 . . . . . 85 TYR N . 51707 1 306 . 1 . 1 87 87 TYR H H 1 9.733 0.003 . 1 . . . . . 86 TYR H . 51707 1 307 . 1 . 1 87 87 TYR CA C 13 54.614 0.081 . 1 . . . . . 86 TYR CA . 51707 1 308 . 1 . 1 87 87 TYR CB C 13 39.411 0.074 . 1 . . . . . 86 TYR CB . 51707 1 309 . 1 . 1 87 87 TYR N N 15 122.135 0.002 . 1 . . . . . 86 TYR N . 51707 1 310 . 1 . 1 88 88 CYS H H 1 7.797 0.000 . 1 . . . . . 87 CYS H . 51707 1 311 . 1 . 1 88 88 CYS CA C 13 50.651 0.000 . 1 . . . . . 87 CYS CA . 51707 1 312 . 1 . 1 88 88 CYS CB C 13 41.410 0.005 . 1 . . . . . 87 CYS CB . 51707 1 313 . 1 . 1 88 88 CYS N N 15 119.301 0.003 . 1 . . . . . 87 CYS N . 51707 1 314 . 1 . 1 89 89 ASN H H 1 8.389 0.001 . 1 . . . . . 88 ASN H . 51707 1 315 . 1 . 1 89 89 ASN CA C 13 48.977 0.067 . 1 . . . . . 88 ASN CA . 51707 1 316 . 1 . 1 89 89 ASN CB C 13 41.000 0.000 . 1 . . . . . 88 ASN CB . 51707 1 317 . 1 . 1 89 89 ASN N N 15 121.788 0.002 . 1 . . . . . 88 ASN N . 51707 1 318 . 1 . 1 90 90 SER H H 1 8.186 0.001 . 1 . . . . . 89 SER H . 51707 1 319 . 1 . 1 90 90 SER CA C 13 54.452 0.089 . 1 . . . . . 89 SER CA . 51707 1 320 . 1 . 1 90 90 SER CB C 13 63.044 0.007 . 1 . . . . . 89 SER CB . 51707 1 321 . 1 . 1 90 90 SER N N 15 116.783 0.006 . 1 . . . . . 89 SER N . 51707 1 322 . 1 . 1 91 91 ARG H H 1 7.916 0.007 . 1 . . . . . 90 ARG H . 51707 1 323 . 1 . 1 91 91 ARG CA C 13 52.618 0.002 . 1 . . . . . 90 ARG CA . 51707 1 324 . 1 . 1 91 91 ARG CB C 13 28.911 0.025 . 1 . . . . . 90 ARG CB . 51707 1 325 . 1 . 1 91 91 ARG N N 15 120.300 0.010 . 1 . . . . . 90 ARG N . 51707 1 326 . 1 . 1 92 92 ASP H H 1 7.936 0.002 . 1 . . . . . 91 ASP H . 51707 1 327 . 1 . 1 92 92 ASP CA C 13 50.586 0.000 . 1 . . . . . 91 ASP CA . 51707 1 328 . 1 . 1 92 92 ASP CB C 13 39.172 0.019 . 1 . . . . . 91 ASP CB . 51707 1 329 . 1 . 1 92 92 ASP N N 15 120.296 0.112 . 1 . . . . . 91 ASP N . 51707 1 330 . 1 . 1 93 93 SER H H 1 8.234 0.004 . 1 . . . . . 92 SER H . 51707 1 331 . 1 . 1 93 93 SER CA C 13 57.508 0.089 . 1 . . . . . 92 SER CA . 51707 1 332 . 1 . 1 93 93 SER CB C 13 61.063 0.000 . 1 . . . . . 92 SER CB . 51707 1 333 . 1 . 1 93 93 SER N N 15 116.235 0.008 . 1 . . . . . 92 SER N . 51707 1 334 . 1 . 1 94 94 SER H H 1 8.274 0.002 . 1 . . . . . 93 SER H . 51707 1 335 . 1 . 1 94 94 SER CA C 13 56.615 0.000 . 1 . . . . . 93 SER CA . 51707 1 336 . 1 . 1 94 94 SER CB C 13 61.213 0.018 . 1 . . . . . 93 SER CB . 51707 1 337 . 1 . 1 94 94 SER N N 15 117.391 0.010 . 1 . . . . . 93 SER N . 51707 1 338 . 1 . 1 95 95 ALA H H 1 8.034 0.001 . 1 . . . . . 94 ALA H . 51707 1 339 . 1 . 1 95 95 ALA CA C 13 50.085 0.080 . 1 . . . . . 94 ALA CA . 51707 1 340 . 1 . 1 95 95 ALA CB C 13 16.172 0.029 . 1 . . . . . 94 ALA CB . 51707 1 341 . 1 . 1 95 95 ALA N N 15 123.024 0.006 . 1 . . . . . 94 ALA N . 51707 1 342 . 1 . 1 96 96 ASN H H 1 8.138 0.002 . 1 . . . . . 95 ASN H . 51707 1 343 . 1 . 1 96 96 ASN CA C 13 50.829 0.000 . 1 . . . . . 95 ASN CA . 51707 1 344 . 1 . 1 96 96 ASN CB C 13 35.596 0.000 . 1 . . . . . 95 ASN CB . 51707 1 345 . 1 . 1 96 96 ASN N N 15 115.623 0.012 . 1 . . . . . 95 ASN N . 51707 1 346 . 1 . 1 97 97 HIS H H 1 7.725 0.002 . 1 . . . . . 96 HIS H . 51707 1 347 . 1 . 1 97 97 HIS CA C 13 52.933 0.000 . 1 . . . . . 96 HIS CA . 51707 1 348 . 1 . 1 97 97 HIS CB C 13 27.710 0.000 . 1 . . . . . 96 HIS CB . 51707 1 349 . 1 . 1 97 97 HIS N N 15 116.827 0.000 . 1 . . . . . 96 HIS N . 51707 1 350 . 1 . 1 100 100 PHE H H 1 8.698 0.002 . 1 . . . . . 99 PHE H . 51707 1 351 . 1 . 1 100 100 PHE CA C 13 54.290 0.094 . 1 . . . . . 99 PHE CA . 51707 1 352 . 1 . 1 100 100 PHE CB C 13 40.099 0.035 . 1 . . . . . 99 PHE CB . 51707 1 353 . 1 . 1 100 100 PHE N N 15 122.431 0.032 . 1 . . . . . 99 PHE N . 51707 1 354 . 1 . 1 101 101 GLY H H 1 8.708 0.000 . 1 . . . . . 100 GLY H . 51707 1 355 . 1 . 1 101 101 GLY CA C 13 42.013 0.058 . 1 . . . . . 100 GLY CA . 51707 1 356 . 1 . 1 101 101 GLY N N 15 108.784 0.003 . 1 . . . . . 100 GLY N . 51707 1 357 . 1 . 1 102 102 GLY H H 1 8.144 0.003 . 1 . . . . . 101 GLY H . 51707 1 358 . 1 . 1 102 102 GLY CA C 13 43.462 0.046 . 1 . . . . . 101 GLY CA . 51707 1 359 . 1 . 1 102 102 GLY N N 15 104.154 0.011 . 1 . . . . . 101 GLY N . 51707 1 360 . 1 . 1 103 103 GLY H H 1 7.062 0.002 . 1 . . . . . 102 GLY H . 51707 1 361 . 1 . 1 103 103 GLY CA C 13 42.170 0.090 . 1 . . . . . 102 GLY CA . 51707 1 362 . 1 . 1 103 103 GLY N N 15 106.470 0.004 . 1 . . . . . 102 GLY N . 51707 1 363 . 1 . 1 104 104 THR H H 1 8.273 0.007 . 1 . . . . . 103 THR H . 51707 1 364 . 1 . 1 104 104 THR CA C 13 58.334 0.084 . 1 . . . . . 103 THR CA . 51707 1 365 . 1 . 1 104 104 THR CB C 13 69.989 0.051 . 1 . . . . . 103 THR CB . 51707 1 366 . 1 . 1 104 104 THR N N 15 119.269 0.081 . 1 . . . . . 103 THR N . 51707 1 367 . 1 . 1 105 105 LYS H H 1 8.470 0.001 . 1 . . . . . 104 LYS H . 51707 1 368 . 1 . 1 105 105 LYS CA C 13 53.688 0.042 . 1 . . . . . 104 LYS CA . 51707 1 369 . 1 . 1 105 105 LYS CB C 13 29.362 0.037 . 1 . . . . . 104 LYS CB . 51707 1 370 . 1 . 1 105 105 LYS N N 15 129.058 0.010 . 1 . . . . . 104 LYS N . 51707 1 371 . 1 . 1 106 106 LEU H H 1 9.058 0.001 . 1 . . . . . 105 LEU H . 51707 1 372 . 1 . 1 106 106 LEU CA C 13 51.115 0.014 . 1 . . . . . 105 LEU CA . 51707 1 373 . 1 . 1 106 106 LEU CB C 13 41.989 0.007 . 1 . . . . . 105 LEU CB . 51707 1 374 . 1 . 1 106 106 LEU N N 15 133.493 0.006 . 1 . . . . . 105 LEU N . 51707 1 375 . 1 . 1 107 107 THR H H 1 8.566 0.001 . 1 . . . . . 106 THR H . 51707 1 376 . 1 . 1 107 107 THR CA C 13 59.360 0.000 . 1 . . . . . 106 THR CA . 51707 1 377 . 1 . 1 107 107 THR CB C 13 67.976 0.009 . 1 . . . . . 106 THR CB . 51707 1 378 . 1 . 1 107 107 THR N N 15 123.722 0.004 . 1 . . . . . 106 THR N . 51707 1 379 . 1 . 1 108 108 VAL H H 1 8.932 0.001 . 1 . . . . . 107 VAL H . 51707 1 380 . 1 . 1 108 108 VAL CA C 13 58.401 0.000 . 1 . . . . . 107 VAL CA . 51707 1 381 . 1 . 1 108 108 VAL CB C 13 29.741 0.020 . 1 . . . . . 107 VAL CB . 51707 1 382 . 1 . 1 108 108 VAL N N 15 126.921 0.020 . 1 . . . . . 107 VAL N . 51707 1 383 . 1 . 1 109 109 LEU H H 1 8.964 0.000 . 1 . . . . . 108 LEU H . 51707 1 384 . 1 . 1 109 109 LEU CA C 13 51.712 0.024 . 1 . . . . . 108 LEU CA . 51707 1 385 . 1 . 1 109 109 LEU CB C 13 39.845 0.034 . 1 . . . . . 108 LEU CB . 51707 1 386 . 1 . 1 109 109 LEU N N 15 129.167 0.004 . 1 . . . . . 108 LEU N . 51707 1 387 . 1 . 1 110 110 GLY H H 1 8.150 0.001 . 1 . . . . . 109 GLY H . 51707 1 388 . 1 . 1 110 110 GLY CA C 13 43.298 0.000 . 1 . . . . . 109 GLY CA . 51707 1 389 . 1 . 1 110 110 GLY N N 15 118.366 0.035 . 1 . . . . . 109 GLY N . 51707 1 stop_ save_