data_51708 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51708 _Entry.Title ; Solution state chemical shift NMR assignment of human l-III immunoglobulin light chain FOR005_GL ; _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 51708 2 Riddhiman Sarkar . . . 0000-0001-9055-7897 51708 3 Martin Zacharias . . . . 51708 4 Bernd Reif . . . 0000-0001-7368-7198 51708 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51708 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 190 51708 '15N chemical shifts' 101 51708 '1H chemical shifts' 101 51708 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' 51708 1 . . 2023-05-16 2022-11-24 original author 'original release' 51708 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' 51708 BMRB 50211 'Solution-state NMR assignments of the patient FOR005 l-III immunoglobulin light chain variable domain' 51708 BMRB 51707 'Solution state chemical shift NMR assignment of human l-III immunoglobulin light chain FOR005_R49G variant' 51708 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51708 _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. . . . 51708 1 2 Riddhiman Sarkar R. . . . 51708 1 3 Kevin Meighen-Berger K. M. . . 51708 1 4 Matthias Feige M. J. . . 51708 1 5 Martin Zacharias M. . . . 51708 1 6 Bernd Reif B. . . . 51708 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51708 _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 . . . 51708 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 . . . . . . . . . . . . 51708 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51708 _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 ITCQGDSLRSYYASWYQQKP GQAPVLVIYGKNNRPSGIPD RFSGSSSGNTASLTITGAQA EDEADYYCNSRDSSGNHQVF 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 . _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 . 51708 1 2 1 SER . 51708 1 3 2 SER . 51708 1 4 3 GLU . 51708 1 5 4 LEU . 51708 1 6 5 THR . 51708 1 7 6 GLN . 51708 1 8 7 ASP . 51708 1 9 8 PRO . 51708 1 10 9 ALA . 51708 1 11 10 VAL . 51708 1 12 11 SER . 51708 1 13 12 VAL . 51708 1 14 13 ALA . 51708 1 15 14 LEU . 51708 1 16 15 GLY . 51708 1 17 16 GLN . 51708 1 18 17 THR . 51708 1 19 18 VAL . 51708 1 20 19 ARG . 51708 1 21 20 ILE . 51708 1 22 21 THR . 51708 1 23 22 CYS . 51708 1 24 23 GLN . 51708 1 25 24 GLY . 51708 1 26 25 ASP . 51708 1 27 26 SER . 51708 1 28 27 LEU . 51708 1 29 28 ARG . 51708 1 30 29 SER . 51708 1 31 30 TYR . 51708 1 32 31 TYR . 51708 1 33 32 ALA . 51708 1 34 33 SER . 51708 1 35 34 TRP . 51708 1 36 35 TYR . 51708 1 37 36 GLN . 51708 1 38 37 GLN . 51708 1 39 38 LYS . 51708 1 40 39 PRO . 51708 1 41 40 GLY . 51708 1 42 41 GLN . 51708 1 43 42 ALA . 51708 1 44 43 PRO . 51708 1 45 44 VAL . 51708 1 46 45 LEU . 51708 1 47 46 VAL . 51708 1 48 47 ILE . 51708 1 49 48 TYR . 51708 1 50 49 GLY . 51708 1 51 50 LYS . 51708 1 52 51 ASN . 51708 1 53 52 ASN . 51708 1 54 53 ARG . 51708 1 55 54 PRO . 51708 1 56 55 SER . 51708 1 57 56 GLY . 51708 1 58 57 ILE . 51708 1 59 58 PRO . 51708 1 60 59 ASP . 51708 1 61 60 ARG . 51708 1 62 61 PHE . 51708 1 63 62 SER . 51708 1 64 63 GLY . 51708 1 65 64 SER . 51708 1 66 65 SER . 51708 1 67 66 SER . 51708 1 68 67 GLY . 51708 1 69 68 ASN . 51708 1 70 69 THR . 51708 1 71 70 ALA . 51708 1 72 71 SER . 51708 1 73 72 LEU . 51708 1 74 73 THR . 51708 1 75 74 ILE . 51708 1 76 75 THR . 51708 1 77 76 GLY . 51708 1 78 77 ALA . 51708 1 79 78 GLN . 51708 1 80 79 ALA . 51708 1 81 80 GLU . 51708 1 82 81 ASP . 51708 1 83 82 GLU . 51708 1 84 83 ALA . 51708 1 85 84 ASP . 51708 1 86 85 TYR . 51708 1 87 86 TYR . 51708 1 88 87 CYS . 51708 1 89 88 ASN . 51708 1 90 89 SER . 51708 1 91 90 ARG . 51708 1 92 91 ASP . 51708 1 93 92 SER . 51708 1 94 93 SER . 51708 1 95 94 GLY . 51708 1 96 95 ASN . 51708 1 97 96 HIS . 51708 1 98 97 GLN . 51708 1 99 98 VAL . 51708 1 100 99 PHE . 51708 1 101 100 GLY . 51708 1 102 101 GLY . 51708 1 103 102 GLY . 51708 1 104 103 THR . 51708 1 105 104 LYS . 51708 1 106 105 LEU . 51708 1 107 106 THR . 51708 1 108 107 VAL . 51708 1 109 108 LEU . 51708 1 110 109 GLY . 51708 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 51708 1 . SER 2 2 51708 1 . SER 3 3 51708 1 . GLU 4 4 51708 1 . LEU 5 5 51708 1 . THR 6 6 51708 1 . GLN 7 7 51708 1 . ASP 8 8 51708 1 . PRO 9 9 51708 1 . ALA 10 10 51708 1 . VAL 11 11 51708 1 . SER 12 12 51708 1 . VAL 13 13 51708 1 . ALA 14 14 51708 1 . LEU 15 15 51708 1 . GLY 16 16 51708 1 . GLN 17 17 51708 1 . THR 18 18 51708 1 . VAL 19 19 51708 1 . ARG 20 20 51708 1 . ILE 21 21 51708 1 . THR 22 22 51708 1 . CYS 23 23 51708 1 . GLN 24 24 51708 1 . GLY 25 25 51708 1 . ASP 26 26 51708 1 . SER 27 27 51708 1 . LEU 28 28 51708 1 . ARG 29 29 51708 1 . SER 30 30 51708 1 . TYR 31 31 51708 1 . TYR 32 32 51708 1 . ALA 33 33 51708 1 . SER 34 34 51708 1 . TRP 35 35 51708 1 . TYR 36 36 51708 1 . GLN 37 37 51708 1 . GLN 38 38 51708 1 . LYS 39 39 51708 1 . PRO 40 40 51708 1 . GLY 41 41 51708 1 . GLN 42 42 51708 1 . ALA 43 43 51708 1 . PRO 44 44 51708 1 . VAL 45 45 51708 1 . LEU 46 46 51708 1 . VAL 47 47 51708 1 . ILE 48 48 51708 1 . TYR 49 49 51708 1 . GLY 50 50 51708 1 . LYS 51 51 51708 1 . ASN 52 52 51708 1 . ASN 53 53 51708 1 . ARG 54 54 51708 1 . PRO 55 55 51708 1 . SER 56 56 51708 1 . GLY 57 57 51708 1 . ILE 58 58 51708 1 . PRO 59 59 51708 1 . ASP 60 60 51708 1 . ARG 61 61 51708 1 . PHE 62 62 51708 1 . SER 63 63 51708 1 . GLY 64 64 51708 1 . SER 65 65 51708 1 . SER 66 66 51708 1 . SER 67 67 51708 1 . GLY 68 68 51708 1 . ASN 69 69 51708 1 . THR 70 70 51708 1 . ALA 71 71 51708 1 . SER 72 72 51708 1 . LEU 73 73 51708 1 . THR 74 74 51708 1 . ILE 75 75 51708 1 . THR 76 76 51708 1 . GLY 77 77 51708 1 . ALA 78 78 51708 1 . GLN 79 79 51708 1 . ALA 80 80 51708 1 . GLU 81 81 51708 1 . ASP 82 82 51708 1 . GLU 83 83 51708 1 . ALA 84 84 51708 1 . ASP 85 85 51708 1 . TYR 86 86 51708 1 . TYR 87 87 51708 1 . CYS 88 88 51708 1 . ASN 89 89 51708 1 . SER 90 90 51708 1 . ARG 91 91 51708 1 . ASP 92 92 51708 1 . SER 93 93 51708 1 . SER 94 94 51708 1 . GLY 95 95 51708 1 . ASN 96 96 51708 1 . HIS 97 97 51708 1 . GLN 98 98 51708 1 . VAL 99 99 51708 1 . PHE 100 100 51708 1 . GLY 101 101 51708 1 . GLY 102 102 51708 1 . GLY 103 103 51708 1 . THR 104 104 51708 1 . LYS 105 105 51708 1 . LEU 106 106 51708 1 . THR 107 107 51708 1 . VAL 108 108 51708 1 . LEU 109 109 51708 1 . GLY 110 110 51708 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 51708 _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 . . . . . . . . . . . . . 51708 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 51708 _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+)' . . . 51708 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51708 _Sample.ID 1 _Sample.Name FOR005_GL _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Immunoglobulin light chain variable domain' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 51708 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51708 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51708 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 51708 _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 51708 1 pH 6.5 . pH 51708 1 pressure 1 . atm 51708 1 temperature 298 . K 51708 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51708 _Software.ID 1 _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 . 51708 1 processing . 51708 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51708 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version v2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51708 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 51708 _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 51708 _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 . . . . . . . . . . . . . . . . . 51708 1 2 '3D CBCANH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51708 1 3 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51708 1 4 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51708 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 51708 _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 . . . . . 51708 1 H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51708 1 N 15 TMS 'methyl protons' . . . . ppm 0 external indirect 0.101329120 . . . . . 51708 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 51708 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name FOR005_GL _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' . . . 51708 1 2 '3D CBCANH' . . . 51708 1 3 '3D CBCA(CO)NH' . . . 51708 1 4 '3D HNCA' . . . 51708 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 . . 51708 1 2 $software_2 . . 51708 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 2 2 SER H H 1 8.089 0.015 . 1 . . . . . 1 SER H . 51708 1 2 . 1 . 1 2 2 SER CA C 13 56.275 0.692 . 1 . . . . . 1 SER CA . 51708 1 3 . 1 . 1 2 2 SER CB C 13 61.444 0.251 . 1 . . . . . 1 SER CB . 51708 1 4 . 1 . 1 2 2 SER N N 15 116.261 0.121 . 1 . . . . . 1 SER N . 51708 1 5 . 1 . 1 3 3 SER H H 1 8.464 0.013 . 1 . . . . . 2 SER H . 51708 1 6 . 1 . 1 3 3 SER CA C 13 55.773 0.016 . 1 . . . . . 2 SER CA . 51708 1 7 . 1 . 1 3 3 SER CB C 13 61.124 0.000 . 1 . . . . . 2 SER CB . 51708 1 8 . 1 . 1 3 3 SER N N 15 117.935 0.051 . 1 . . . . . 2 SER N . 51708 1 9 . 1 . 1 4 4 GLU H H 1 8.270 0.016 . 1 . . . . . 3 GLU H . 51708 1 10 . 1 . 1 4 4 GLU CA C 13 54.599 0.000 . 1 . . . . . 3 GLU CA . 51708 1 11 . 1 . 1 4 4 GLU CB C 13 28.132 0.014 . 1 . . . . . 3 GLU CB . 51708 1 12 . 1 . 1 4 4 GLU N N 15 121.450 0.124 . 1 . . . . . 3 GLU N . 51708 1 13 . 1 . 1 5 5 LEU H H 1 8.182 0.028 . 1 . . . . . 4 LEU H . 51708 1 14 . 1 . 1 5 5 LEU CA C 13 51.062 0.009 . 1 . . . . . 4 LEU CA . 51708 1 15 . 1 . 1 5 5 LEU CB C 13 41.583 0.001 . 1 . . . . . 4 LEU CB . 51708 1 16 . 1 . 1 5 5 LEU N N 15 122.182 0.193 . 1 . . . . . 4 LEU N . 51708 1 17 . 1 . 1 6 6 THR H H 1 9.074 0.083 . 1 . . . . . 5 THR H . 51708 1 18 . 1 . 1 6 6 THR CA C 13 59.367 0.000 . 1 . . . . . 5 THR CA . 51708 1 19 . 1 . 1 6 6 THR CB C 13 68.019 0.010 . 1 . . . . . 5 THR CB . 51708 1 20 . 1 . 1 6 6 THR N N 15 117.016 0.257 . 1 . . . . . 5 THR N . 51708 1 21 . 1 . 1 7 7 GLN H H 1 8.721 0.011 . 1 . . . . . 6 GLN H . 51708 1 22 . 1 . 1 7 7 GLN CA C 13 51.257 0.000 . 1 . . . . . 6 GLN CA . 51708 1 23 . 1 . 1 7 7 GLN CB C 13 31.385 0.000 . 1 . . . . . 6 GLN CB . 51708 1 24 . 1 . 1 7 7 GLN N N 15 122.111 0.044 . 1 . . . . . 6 GLN N . 51708 1 25 . 1 . 1 8 8 ASP H H 1 8.797 0.004 . 1 . . . . . 7 ASP H . 51708 1 26 . 1 . 1 8 8 ASP CA C 13 50.707 0.000 . 1 . . . . . 7 ASP CA . 51708 1 27 . 1 . 1 8 8 ASP CB C 13 37.897 0.000 . 1 . . . . . 7 ASP CB . 51708 1 28 . 1 . 1 8 8 ASP N N 15 124.202 0.040 . 1 . . . . . 7 ASP N . 51708 1 29 . 1 . 1 10 10 ALA H H 1 7.667 0.021 . 1 . . . . . 9 ALA H . 51708 1 30 . 1 . 1 10 10 ALA CA C 13 49.692 0.000 . 1 . . . . . 9 ALA CA . 51708 1 31 . 1 . 1 10 10 ALA CB C 13 18.486 0.000 . 1 . . . . . 9 ALA CB . 51708 1 32 . 1 . 1 10 10 ALA N N 15 119.261 0.179 . 1 . . . . . 9 ALA N . 51708 1 33 . 1 . 1 11 11 VAL H H 1 8.558 0.009 . 1 . . . . . 10 VAL H . 51708 1 34 . 1 . 1 11 11 VAL CA C 13 58.227 0.062 . 1 . . . . . 10 VAL CA . 51708 1 35 . 1 . 1 11 11 VAL CB C 13 33.175 0.077 . 1 . . . . . 10 VAL CB . 51708 1 36 . 1 . 1 11 11 VAL N N 15 120.338 0.081 . 1 . . . . . 10 VAL N . 51708 1 37 . 1 . 1 12 12 SER H H 1 8.278 0.015 . 1 . . . . . 11 SER H . 51708 1 38 . 1 . 1 12 12 SER CA C 13 53.365 0.060 . 1 . . . . . 11 SER CA . 51708 1 39 . 1 . 1 12 12 SER CB C 13 63.446 0.000 . 1 . . . . . 11 SER CB . 51708 1 40 . 1 . 1 12 12 SER N N 15 119.415 0.123 . 1 . . . . . 11 SER N . 51708 1 41 . 1 . 1 13 13 VAL H H 1 8.545 0.011 . 1 . . . . . 12 VAL H . 51708 1 42 . 1 . 1 13 13 VAL CA C 13 56.238 0.000 . 1 . . . . . 12 VAL CA . 51708 1 43 . 1 . 1 13 13 VAL CB C 13 33.274 0.098 . 1 . . . . . 12 VAL CB . 51708 1 44 . 1 . 1 13 13 VAL N N 15 120.542 0.049 . 1 . . . . . 12 VAL N . 51708 1 45 . 1 . 1 14 14 ALA H H 1 8.257 0.011 . 1 . . . . . 13 ALA H . 51708 1 46 . 1 . 1 14 14 ALA CA C 13 48.647 0.063 . 1 . . . . . 13 ALA CA . 51708 1 47 . 1 . 1 14 14 ALA CB C 13 16.484 0.032 . 1 . . . . . 13 ALA CB . 51708 1 48 . 1 . 1 14 14 ALA N N 15 128.403 0.055 . 1 . . . . . 13 ALA N . 51708 1 49 . 1 . 1 15 15 LEU H H 1 7.922 0.014 . 1 . . . . . 14 LEU H . 51708 1 50 . 1 . 1 15 15 LEU CA C 13 54.254 0.082 . 1 . . . . . 14 LEU CA . 51708 1 51 . 1 . 1 15 15 LEU CB C 13 39.925 0.011 . 1 . . . . . 14 LEU CB . 51708 1 52 . 1 . 1 15 15 LEU N N 15 121.348 0.130 . 1 . . . . . 14 LEU N . 51708 1 53 . 1 . 1 16 16 GLY H H 1 9.714 0.007 . 1 . . . . . 15 GLY H . 51708 1 54 . 1 . 1 16 16 GLY CA C 13 42.423 0.000 . 1 . . . . . 15 GLY CA . 51708 1 55 . 1 . 1 16 16 GLY N N 15 114.083 0.032 . 1 . . . . . 15 GLY N . 51708 1 56 . 1 . 1 17 17 GLN H H 1 8.144 0.006 . 1 . . . . . 16 GLN H . 51708 1 57 . 1 . 1 17 17 GLN CA C 13 52.245 0.000 . 1 . . . . . 16 GLN CA . 51708 1 58 . 1 . 1 17 17 GLN CB C 13 26.124 0.000 . 1 . . . . . 16 GLN CB . 51708 1 59 . 1 . 1 17 17 GLN N N 15 120.719 0.011 . 1 . . . . . 16 GLN N . 51708 1 60 . 1 . 1 18 18 THR H H 1 8.281 0.030 . 1 . . . . . 17 THR H . 51708 1 61 . 1 . 1 18 18 THR CA C 13 59.608 0.000 . 1 . . . . . 17 THR CA . 51708 1 62 . 1 . 1 18 18 THR CB C 13 67.663 0.000 . 1 . . . . . 17 THR CB . 51708 1 63 . 1 . 1 18 18 THR N N 15 117.247 0.112 . 1 . . . . . 17 THR N . 51708 1 64 . 1 . 1 19 19 VAL H H 1 8.686 0.011 . 1 . . . . . 18 VAL H . 51708 1 65 . 1 . 1 19 19 VAL CA C 13 56.253 0.044 . 1 . . . . . 18 VAL CA . 51708 1 66 . 1 . 1 19 19 VAL CB C 13 32.293 0.033 . 1 . . . . . 18 VAL CB . 51708 1 67 . 1 . 1 19 19 VAL N N 15 126.971 0.056 . 1 . . . . . 18 VAL N . 51708 1 68 . 1 . 1 20 20 ARG H H 1 7.964 0.022 . 1 . . . . . 19 ARG H . 51708 1 69 . 1 . 1 20 20 ARG CA C 13 51.503 0.042 . 1 . . . . . 19 ARG CA . 51708 1 70 . 1 . 1 20 20 ARG CB C 13 30.107 0.066 . 1 . . . . . 19 ARG CB . 51708 1 71 . 1 . 1 20 20 ARG N N 15 126.419 0.124 . 1 . . . . . 19 ARG N . 51708 1 72 . 1 . 1 21 21 ILE H H 1 9.156 0.020 . 1 . . . . . 20 ILE H . 51708 1 73 . 1 . 1 21 21 ILE CA C 13 57.993 0.000 . 1 . . . . . 20 ILE CA . 51708 1 74 . 1 . 1 21 21 ILE CB C 13 37.264 0.000 . 1 . . . . . 20 ILE CB . 51708 1 75 . 1 . 1 21 21 ILE N N 15 127.280 0.326 . 1 . . . . . 20 ILE N . 51708 1 76 . 1 . 1 22 22 THR H H 1 8.504 0.023 . 1 . . . . . 21 THR H . 51708 1 77 . 1 . 1 22 22 THR CA C 13 58.683 0.088 . 1 . . . . . 21 THR CA . 51708 1 78 . 1 . 1 22 22 THR CB C 13 68.921 0.016 . 1 . . . . . 21 THR CB . 51708 1 79 . 1 . 1 22 22 THR N N 15 119.295 0.150 . 1 . . . . . 21 THR N . 51708 1 80 . 1 . 1 23 23 CYS H H 1 9.375 0.077 . 1 . . . . . 22 CYS H . 51708 1 81 . 1 . 1 23 23 CYS CA C 13 53.630 0.010 . 1 . . . . . 22 CYS CA . 51708 1 82 . 1 . 1 23 23 CYS CB C 13 27.964 0.049 . 1 . . . . . 22 CYS CB . 51708 1 83 . 1 . 1 23 23 CYS N N 15 124.383 0.372 . 1 . . . . . 22 CYS N . 51708 1 84 . 1 . 1 24 24 GLN H H 1 8.877 0.009 . 1 . . . . . 23 GLN H . 51708 1 85 . 1 . 1 24 24 GLN CA C 13 51.448 0.066 . 1 . . . . . 23 GLN CA . 51708 1 86 . 1 . 1 24 24 GLN CB C 13 30.483 0.080 . 1 . . . . . 23 GLN CB . 51708 1 87 . 1 . 1 24 24 GLN N N 15 123.662 0.093 . 1 . . . . . 23 GLN N . 51708 1 88 . 1 . 1 25 25 GLY H H 1 8.509 0.049 . 1 . . . . . 24 GLY H . 51708 1 89 . 1 . 1 25 25 GLY CA C 13 43.828 0.058 . 1 . . . . . 24 GLY CA . 51708 1 90 . 1 . 1 25 25 GLY N N 15 110.987 0.129 . 1 . . . . . 24 GLY N . 51708 1 91 . 1 . 1 26 26 ASP H H 1 9.059 0.013 . 1 . . . . . 25 ASP H . 51708 1 92 . 1 . 1 26 26 ASP CA C 13 55.521 0.073 . 1 . . . . . 25 ASP CA . 51708 1 93 . 1 . 1 26 26 ASP CB C 13 37.945 0.035 . 1 . . . . . 25 ASP CB . 51708 1 94 . 1 . 1 26 26 ASP N N 15 123.805 0.185 . 1 . . . . . 25 ASP N . 51708 1 95 . 1 . 1 27 27 SER H H 1 9.065 0.010 . 1 . . . . . 26 SER H . 51708 1 96 . 1 . 1 27 27 SER CA C 13 58.437 0.000 . 1 . . . . . 26 SER CA . 51708 1 97 . 1 . 1 27 27 SER CB C 13 59.780 0.036 . 1 . . . . . 26 SER CB . 51708 1 98 . 1 . 1 27 27 SER N N 15 115.783 0.151 . 1 . . . . . 26 SER N . 51708 1 99 . 1 . 1 28 28 LEU H H 1 7.333 0.023 . 1 . . . . . 27 LEU H . 51708 1 100 . 1 . 1 28 28 LEU CA C 13 52.883 0.031 . 1 . . . . . 27 LEU CA . 51708 1 101 . 1 . 1 28 28 LEU CB C 13 37.067 0.070 . 1 . . . . . 27 LEU CB . 51708 1 102 . 1 . 1 28 28 LEU N N 15 119.942 0.021 . 1 . . . . . 27 LEU N . 51708 1 103 . 1 . 1 29 29 ARG H H 1 7.351 0.010 . 1 . . . . . 28 ARG H . 51708 1 104 . 1 . 1 29 29 ARG CA C 13 55.423 0.015 . 1 . . . . . 28 ARG CA . 51708 1 105 . 1 . 1 29 29 ARG CB C 13 27.619 0.000 . 1 . . . . . 28 ARG CB . 51708 1 106 . 1 . 1 29 29 ARG N N 15 114.585 0.121 . 1 . . . . . 28 ARG N . 51708 1 107 . 1 . 1 30 30 SER H H 1 7.294 0.015 . 1 . . . . . 29 SER H . 51708 1 108 . 1 . 1 30 30 SER CA C 13 56.300 0.033 . 1 . . . . . 29 SER CA . 51708 1 109 . 1 . 1 30 30 SER CB C 13 62.235 0.041 . 1 . . . . . 29 SER CB . 51708 1 110 . 1 . 1 30 30 SER N N 15 111.071 0.098 . 1 . . . . . 29 SER N . 51708 1 111 . 1 . 1 31 31 TYR H H 1 7.702 0.008 . 1 . . . . . 30 TYR H . 51708 1 112 . 1 . 1 31 31 TYR CA C 13 54.056 0.000 . 1 . . . . . 30 TYR CA . 51708 1 113 . 1 . 1 31 31 TYR CB C 13 37.605 0.000 . 1 . . . . . 30 TYR CB . 51708 1 114 . 1 . 1 31 31 TYR N N 15 120.943 0.042 . 1 . . . . . 30 TYR N . 51708 1 115 . 1 . 1 32 32 TYR H H 1 8.050 0.022 . 1 . . . . . 31 TYR H . 51708 1 116 . 1 . 1 32 32 TYR CA C 13 54.062 0.090 . 1 . . . . . 31 TYR CA . 51708 1 117 . 1 . 1 32 32 TYR CB C 13 36.015 0.079 . 1 . . . . . 31 TYR CB . 51708 1 118 . 1 . 1 32 32 TYR N N 15 118.024 0.246 . 1 . . . . . 31 TYR N . 51708 1 119 . 1 . 1 33 33 ALA H H 1 9.133 0.013 . 1 . . . . . 32 ALA H . 51708 1 120 . 1 . 1 33 33 ALA CA C 13 48.920 0.000 . 1 . . . . . 32 ALA CA . 51708 1 121 . 1 . 1 33 33 ALA CB C 13 16.623 0.000 . 1 . . . . . 32 ALA CB . 51708 1 122 . 1 . 1 33 33 ALA N N 15 126.897 0.196 . 1 . . . . . 32 ALA N . 51708 1 123 . 1 . 1 34 34 SER H H 1 8.746 0.080 . 1 . . . . . 33 SER H . 51708 1 124 . 1 . 1 34 34 SER CA C 13 63.208 0.000 . 1 . . . . . 33 SER CA . 51708 1 125 . 1 . 1 34 34 SER CB C 13 62.606 0.000 . 1 . . . . . 33 SER CB . 51708 1 126 . 1 . 1 34 34 SER N N 15 116.232 0.107 . 1 . . . . . 33 SER N . 51708 1 127 . 1 . 1 35 35 TRP H H 1 9.072 0.050 . 1 . . . . . 34 TRP H . 51708 1 128 . 1 . 1 35 35 TRP CA C 13 53.227 0.052 . 1 . . . . . 34 TRP CA . 51708 1 129 . 1 . 1 35 35 TRP CB C 13 30.206 0.054 . 1 . . . . . 34 TRP CB . 51708 1 130 . 1 . 1 35 35 TRP N N 15 121.006 0.129 . 1 . . . . . 34 TRP N . 51708 1 131 . 1 . 1 36 36 TYR H H 1 9.554 0.107 . 1 . . . . . 35 TYR H . 51708 1 132 . 1 . 1 36 36 TYR CA C 13 53.948 0.025 . 1 . . . . . 35 TYR CA . 51708 1 133 . 1 . 1 36 36 TYR CB C 13 39.837 0.000 . 1 . . . . . 35 TYR CB . 51708 1 134 . 1 . 1 36 36 TYR N N 15 120.446 0.052 . 1 . . . . . 35 TYR N . 51708 1 135 . 1 . 1 37 37 GLN H H 1 9.689 0.017 . 1 . . . . . 36 GLN H . 51708 1 136 . 1 . 1 37 37 GLN CA C 13 51.248 0.052 . 1 . . . . . 36 GLN CA . 51708 1 137 . 1 . 1 37 37 GLN CB C 13 31.712 0.031 . 1 . . . . . 36 GLN CB . 51708 1 138 . 1 . 1 37 37 GLN N N 15 123.434 0.113 . 1 . . . . . 36 GLN N . 51708 1 139 . 1 . 1 38 38 GLN H H 1 9.621 0.014 . 1 . . . . . 37 GLN H . 51708 1 140 . 1 . 1 38 38 GLN CA C 13 52.286 0.060 . 1 . . . . . 37 GLN CA . 51708 1 141 . 1 . 1 38 38 GLN CB C 13 29.362 0.017 . 1 . . . . . 37 GLN CB . 51708 1 142 . 1 . 1 38 38 GLN N N 15 129.076 0.083 . 1 . . . . . 37 GLN N . 51708 1 143 . 1 . 1 39 39 LYS H H 1 8.899 0.021 . 1 . . . . . 38 LYS H . 51708 1 144 . 1 . 1 39 39 LYS CA C 13 51.823 0.000 . 1 . . . . . 38 LYS CA . 51708 1 145 . 1 . 1 39 39 LYS CB C 13 29.580 0.000 . 1 . . . . . 38 LYS CB . 51708 1 146 . 1 . 1 39 39 LYS N N 15 131.069 0.082 . 1 . . . . . 38 LYS N . 51708 1 147 . 1 . 1 41 41 GLY H H 1 8.760 0.013 . 1 . . . . . 40 GLY H . 51708 1 148 . 1 . 1 41 41 GLY CA C 13 43.074 0.011 . 1 . . . . . 40 GLY CA . 51708 1 149 . 1 . 1 41 41 GLY N N 15 112.240 0.079 . 1 . . . . . 40 GLY N . 51708 1 150 . 1 . 1 42 42 GLN H H 1 7.674 0.017 . 1 . . . . . 41 GLN H . 51708 1 151 . 1 . 1 42 42 GLN CA C 13 50.864 0.040 . 1 . . . . . 41 GLN CA . 51708 1 152 . 1 . 1 42 42 GLN CB C 13 29.015 0.033 . 1 . . . . . 41 GLN CB . 51708 1 153 . 1 . 1 42 42 GLN N N 15 117.748 0.076 . 1 . . . . . 41 GLN N . 51708 1 154 . 1 . 1 43 43 ALA H H 1 8.331 0.021 . 1 . . . . . 42 ALA H . 51708 1 155 . 1 . 1 43 43 ALA CA C 13 47.804 0.000 . 1 . . . . . 42 ALA CA . 51708 1 156 . 1 . 1 43 43 ALA CB C 13 14.452 0.000 . 1 . . . . . 42 ALA CB . 51708 1 157 . 1 . 1 43 43 ALA N N 15 124.214 0.188 . 1 . . . . . 42 ALA N . 51708 1 158 . 1 . 1 45 45 VAL H H 1 9.054 0.025 . 1 . . . . . 44 VAL H . 51708 1 159 . 1 . 1 45 45 VAL CA C 13 58.309 0.000 . 1 . . . . . 44 VAL CA . 51708 1 160 . 1 . 1 45 45 VAL CB C 13 32.825 0.009 . 1 . . . . . 44 VAL CB . 51708 1 161 . 1 . 1 45 45 VAL N N 15 123.076 0.241 . 1 . . . . . 44 VAL N . 51708 1 162 . 1 . 1 46 46 LEU H H 1 8.486 0.009 . 1 . . . . . 45 LEU H . 51708 1 163 . 1 . 1 46 46 LEU CA C 13 52.439 0.081 . 1 . . . . . 45 LEU CA . 51708 1 164 . 1 . 1 46 46 LEU CB C 13 39.599 0.011 . 1 . . . . . 45 LEU CB . 51708 1 165 . 1 . 1 46 46 LEU N N 15 130.343 0.084 . 1 . . . . . 45 LEU N . 51708 1 166 . 1 . 1 47 47 VAL H H 1 8.756 0.012 . 1 . . . . . 46 VAL H . 51708 1 167 . 1 . 1 47 47 VAL CA C 13 59.584 0.084 . 1 . . . . . 46 VAL CA . 51708 1 168 . 1 . 1 47 47 VAL CB C 13 30.416 0.012 . 1 . . . . . 46 VAL CB . 51708 1 169 . 1 . 1 47 47 VAL N N 15 120.808 0.083 . 1 . . . . . 46 VAL N . 51708 1 170 . 1 . 1 48 48 ILE H H 1 6.871 0.010 . 1 . . . . . 47 ILE H . 51708 1 171 . 1 . 1 48 48 ILE CA C 13 54.105 0.000 . 1 . . . . . 47 ILE CA . 51708 1 172 . 1 . 1 48 48 ILE CB C 13 39.438 0.000 . 1 . . . . . 47 ILE CB . 51708 1 173 . 1 . 1 48 48 ILE N N 15 114.923 0.049 . 1 . . . . . 47 ILE N . 51708 1 174 . 1 . 1 49 49 TYR H H 1 8.860 0.008 . 1 . . . . . 48 TYR H . 51708 1 175 . 1 . 1 49 49 TYR CA C 13 52.804 0.000 . 1 . . . . . 48 TYR CA . 51708 1 176 . 1 . 1 49 49 TYR CB C 13 38.918 0.023 . 1 . . . . . 48 TYR CB . 51708 1 177 . 1 . 1 49 49 TYR N N 15 121.707 0.030 . 1 . . . . . 48 TYR N . 51708 1 178 . 1 . 1 50 50 GLY H H 1 8.393 0.021 . 1 . . . . . 49 GLY H . 51708 1 179 . 1 . 1 50 50 GLY CA C 13 44.166 0.000 . 1 . . . . . 49 GLY CA . 51708 1 180 . 1 . 1 50 50 GLY N N 15 107.608 0.397 . 1 . . . . . 49 GLY N . 51708 1 181 . 1 . 1 51 51 LYS H H 1 7.948 0.015 . 1 . . . . . 50 LYS H . 51708 1 182 . 1 . 1 51 51 LYS CA C 13 53.490 0.022 . 1 . . . . . 50 LYS CA . 51708 1 183 . 1 . 1 51 51 LYS CB C 13 27.755 0.032 . 1 . . . . . 50 LYS CB . 51708 1 184 . 1 . 1 51 51 LYS N N 15 124.015 0.085 . 1 . . . . . 50 LYS N . 51708 1 185 . 1 . 1 52 52 ASN H H 1 7.874 0.047 . 1 . . . . . 51 ASN H . 51708 1 186 . 1 . 1 52 52 ASN CA C 13 50.959 0.000 . 1 . . . . . 51 ASN CA . 51708 1 187 . 1 . 1 52 52 ASN CB C 13 35.634 0.018 . 1 . . . . . 51 ASN CB . 51708 1 188 . 1 . 1 52 52 ASN N N 15 116.095 0.083 . 1 . . . . . 51 ASN N . 51708 1 189 . 1 . 1 53 53 ASN H H 1 8.115 0.034 . 1 . . . . . 52 ASN H . 51708 1 190 . 1 . 1 53 53 ASN CA C 13 50.250 0.027 . 1 . . . . . 52 ASN CA . 51708 1 191 . 1 . 1 53 53 ASN CB C 13 36.191 0.045 . 1 . . . . . 52 ASN CB . 51708 1 192 . 1 . 1 53 53 ASN N N 15 116.707 0.210 . 1 . . . . . 52 ASN N . 51708 1 193 . 1 . 1 54 54 ARG H H 1 8.303 0.039 . 1 . . . . . 53 ARG H . 51708 1 194 . 1 . 1 54 54 ARG CA C 13 50.024 0.000 . 1 . . . . . 53 ARG CA . 51708 1 195 . 1 . 1 54 54 ARG CB C 13 30.522 0.000 . 1 . . . . . 53 ARG CB . 51708 1 196 . 1 . 1 54 54 ARG N N 15 122.614 0.211 . 1 . . . . . 53 ARG N . 51708 1 197 . 1 . 1 56 56 SER H H 1 8.441 0.015 . 1 . . . . . 55 SER H . 51708 1 198 . 1 . 1 56 56 SER CA C 13 57.600 0.013 . 1 . . . . . 55 SER CA . 51708 1 199 . 1 . 1 56 56 SER CB C 13 60.328 0.046 . 1 . . . . . 55 SER CB . 51708 1 200 . 1 . 1 56 56 SER N N 15 116.173 0.049 . 1 . . . . . 55 SER N . 51708 1 201 . 1 . 1 57 57 GLY H H 1 8.685 0.012 . 1 . . . . . 56 GLY H . 51708 1 202 . 1 . 1 57 57 GLY CA C 13 42.313 0.013 . 1 . . . . . 56 GLY CA . 51708 1 203 . 1 . 1 57 57 GLY N N 15 113.198 0.051 . 1 . . . . . 56 GLY N . 51708 1 204 . 1 . 1 58 58 ILE H H 1 7.372 0.007 . 1 . . . . . 57 ILE H . 51708 1 205 . 1 . 1 58 58 ILE CA C 13 52.499 0.061 . 1 . . . . . 57 ILE CA . 51708 1 206 . 1 . 1 58 58 ILE CB C 13 33.619 0.000 . 1 . . . . . 57 ILE CB . 51708 1 207 . 1 . 1 58 58 ILE N N 15 123.428 0.046 . 1 . . . . . 57 ILE N . 51708 1 208 . 1 . 1 60 60 ASP H H 1 8.427 0.009 . 1 . . . . . 59 ASP H . 51708 1 209 . 1 . 1 60 60 ASP CA C 13 52.779 0.063 . 1 . . . . . 59 ASP CA . 51708 1 210 . 1 . 1 60 60 ASP CB C 13 36.970 0.000 . 1 . . . . . 59 ASP CB . 51708 1 211 . 1 . 1 60 60 ASP N N 15 119.035 0.104 . 1 . . . . . 59 ASP N . 51708 1 212 . 1 . 1 61 61 ARG H H 1 6.832 0.014 . 1 . . . . . 60 ARG H . 51708 1 213 . 1 . 1 61 61 ARG CA C 13 54.295 0.000 . 1 . . . . . 60 ARG CA . 51708 1 214 . 1 . 1 61 61 ARG CB C 13 26.532 0.033 . 1 . . . . . 60 ARG CB . 51708 1 215 . 1 . 1 61 61 ARG N N 15 114.016 0.146 . 1 . . . . . 60 ARG N . 51708 1 216 . 1 . 1 62 62 PHE H H 1 7.488 0.010 . 1 . . . . . 61 PHE H . 51708 1 217 . 1 . 1 62 62 PHE CA C 13 55.227 0.007 . 1 . . . . . 61 PHE CA . 51708 1 218 . 1 . 1 62 62 PHE CB C 13 37.760 0.009 . 1 . . . . . 61 PHE CB . 51708 1 219 . 1 . 1 62 62 PHE N N 15 120.190 0.028 . 1 . . . . . 61 PHE N . 51708 1 220 . 1 . 1 63 63 SER H H 1 8.776 0.010 . 1 . . . . . 62 SER H . 51708 1 221 . 1 . 1 63 63 SER CA C 13 54.967 0.023 . 1 . . . . . 62 SER CA . 51708 1 222 . 1 . 1 63 63 SER CB C 13 63.322 0.081 . 1 . . . . . 62 SER CB . 51708 1 223 . 1 . 1 63 63 SER N N 15 114.448 0.046 . 1 . . . . . 62 SER N . 51708 1 224 . 1 . 1 64 64 GLY H H 1 8.650 0.007 . 1 . . . . . 63 GLY H . 51708 1 225 . 1 . 1 64 64 GLY CA C 13 41.532 0.027 . 1 . . . . . 63 GLY CA . 51708 1 226 . 1 . 1 64 64 GLY N N 15 108.758 0.068 . 1 . . . . . 63 GLY N . 51708 1 227 . 1 . 1 65 65 SER H H 1 8.498 0.016 . 1 . . . . . 64 SER H . 51708 1 228 . 1 . 1 65 65 SER CA C 13 54.630 0.036 . 1 . . . . . 64 SER CA . 51708 1 229 . 1 . 1 65 65 SER CB C 13 63.015 0.054 . 1 . . . . . 64 SER CB . 51708 1 230 . 1 . 1 65 65 SER N N 15 113.262 0.195 . 1 . . . . . 64 SER N . 51708 1 231 . 1 . 1 66 66 SER H H 1 8.472 0.009 . 1 . . . . . 65 SER H . 51708 1 232 . 1 . 1 66 66 SER CA C 13 62.726 0.015 . 1 . . . . . 65 SER CA . 51708 1 233 . 1 . 1 66 66 SER CB C 13 62.741 0.098 . 1 . . . . . 65 SER CB . 51708 1 234 . 1 . 1 66 66 SER N N 15 115.288 0.037 . 1 . . . . . 65 SER N . 51708 1 235 . 1 . 1 67 67 SER H H 1 8.152 0.007 . 1 . . . . . 66 SER H . 51708 1 236 . 1 . 1 67 67 SER CA C 13 55.338 0.000 . 1 . . . . . 66 SER CA . 51708 1 237 . 1 . 1 67 67 SER CB C 13 61.119 0.018 . 1 . . . . . 66 SER CB . 51708 1 238 . 1 . 1 67 67 SER N N 15 115.536 0.036 . 1 . . . . . 66 SER N . 51708 1 239 . 1 . 1 69 69 ASN H H 1 8.499 0.013 . 1 . . . . . 68 ASN H . 51708 1 240 . 1 . 1 69 69 ASN CA C 13 49.232 0.035 . 1 . . . . . 68 ASN CA . 51708 1 241 . 1 . 1 69 69 ASN CB C 13 34.979 0.024 . 1 . . . . . 68 ASN CB . 51708 1 242 . 1 . 1 69 69 ASN N N 15 125.223 0.121 . 1 . . . . . 68 ASN N . 51708 1 243 . 1 . 1 70 70 THR H H 1 8.117 0.038 . 1 . . . . . 69 THR H . 51708 1 244 . 1 . 1 70 70 THR CA C 13 58.016 0.087 . 1 . . . . . 69 THR CA . 51708 1 245 . 1 . 1 70 70 THR CB C 13 70.132 0.031 . 1 . . . . . 69 THR CB . 51708 1 246 . 1 . 1 70 70 THR N N 15 110.072 0.146 . 1 . . . . . 69 THR N . 51708 1 247 . 1 . 1 71 71 ALA H H 1 9.331 0.051 . 1 . . . . . 70 ALA H . 51708 1 248 . 1 . 1 71 71 ALA CA C 13 48.843 0.090 . 1 . . . . . 70 ALA CA . 51708 1 249 . 1 . 1 71 71 ALA CB C 13 20.234 0.000 . 1 . . . . . 70 ALA CB . 51708 1 250 . 1 . 1 71 71 ALA N N 15 128.052 0.306 . 1 . . . . . 70 ALA N . 51708 1 251 . 1 . 1 72 72 SER H H 1 8.975 0.007 . 1 . . . . . 71 SER H . 51708 1 252 . 1 . 1 72 72 SER CA C 13 54.721 0.041 . 1 . . . . . 71 SER CA . 51708 1 253 . 1 . 1 72 72 SER CB C 13 63.492 0.118 . 1 . . . . . 71 SER CB . 51708 1 254 . 1 . 1 72 72 SER N N 15 114.822 0.049 . 1 . . . . . 71 SER N . 51708 1 255 . 1 . 1 73 73 LEU H H 1 8.662 0.010 . 1 . . . . . 72 LEU H . 51708 1 256 . 1 . 1 73 73 LEU CA C 13 49.916 0.008 . 1 . . . . . 72 LEU CA . 51708 1 257 . 1 . 1 73 73 LEU CB C 13 39.043 0.045 . 1 . . . . . 72 LEU CB . 51708 1 258 . 1 . 1 73 73 LEU N N 15 129.606 0.012 . 1 . . . . . 72 LEU N . 51708 1 259 . 1 . 1 74 74 THR H H 1 9.010 0.009 . 1 . . . . . 73 THR H . 51708 1 260 . 1 . 1 74 74 THR CA C 13 58.836 0.011 . 1 . . . . . 73 THR CA . 51708 1 261 . 1 . 1 74 74 THR CB C 13 66.983 0.040 . 1 . . . . . 73 THR CB . 51708 1 262 . 1 . 1 74 74 THR N N 15 123.720 0.042 . 1 . . . . . 73 THR N . 51708 1 263 . 1 . 1 75 75 ILE H H 1 8.551 0.009 . 1 . . . . . 74 ILE H . 51708 1 264 . 1 . 1 75 75 ILE CA C 13 57.365 0.096 . 1 . . . . . 74 ILE CA . 51708 1 265 . 1 . 1 75 75 ILE CB C 13 36.327 0.037 . 1 . . . . . 74 ILE CB . 51708 1 266 . 1 . 1 75 75 ILE N N 15 126.847 0.036 . 1 . . . . . 74 ILE N . 51708 1 267 . 1 . 1 76 76 THR H H 1 8.457 0.009 . 1 . . . . . 75 THR H . 51708 1 268 . 1 . 1 76 76 THR CA C 13 58.204 0.000 . 1 . . . . . 75 THR CA . 51708 1 269 . 1 . 1 76 76 THR CB C 13 66.356 0.037 . 1 . . . . . 75 THR CB . 51708 1 270 . 1 . 1 76 76 THR N N 15 122.366 0.096 . 1 . . . . . 75 THR N . 51708 1 271 . 1 . 1 77 77 GLY H H 1 7.241 0.009 . 1 . . . . . 76 GLY H . 51708 1 272 . 1 . 1 77 77 GLY CA C 13 43.847 0.023 . 1 . . . . . 76 GLY CA . 51708 1 273 . 1 . 1 77 77 GLY N N 15 113.169 0.040 . 1 . . . . . 76 GLY N . 51708 1 274 . 1 . 1 78 78 ALA H H 1 8.146 0.020 . 1 . . . . . 77 ALA H . 51708 1 275 . 1 . 1 78 78 ALA CA C 13 52.041 0.000 . 1 . . . . . 77 ALA CA . 51708 1 276 . 1 . 1 78 78 ALA CB C 13 16.281 0.051 . 1 . . . . . 77 ALA CB . 51708 1 277 . 1 . 1 78 78 ALA N N 15 120.876 0.147 . 1 . . . . . 77 ALA N . 51708 1 278 . 1 . 1 79 79 GLN H H 1 9.002 0.022 . 1 . . . . . 78 GLN H . 51708 1 279 . 1 . 1 79 79 GLN CA C 13 50.338 0.000 . 1 . . . . . 78 GLN CA . 51708 1 280 . 1 . 1 79 79 GLN CB C 13 29.472 0.046 . 1 . . . . . 78 GLN CB . 51708 1 281 . 1 . 1 79 79 GLN N N 15 121.191 0.140 . 1 . . . . . 78 GLN N . 51708 1 282 . 1 . 1 80 80 ALA H H 1 8.807 0.007 . 1 . . . . . 79 ALA H . 51708 1 283 . 1 . 1 80 80 ALA CA C 13 53.488 0.039 . 1 . . . . . 79 ALA CA . 51708 1 284 . 1 . 1 80 80 ALA CB C 13 14.955 0.013 . 1 . . . . . 79 ALA CB . 51708 1 285 . 1 . 1 80 80 ALA N N 15 125.298 0.038 . 1 . . . . . 79 ALA N . 51708 1 286 . 1 . 1 81 81 GLU H H 1 8.791 0.009 . 1 . . . . . 80 GLU H . 51708 1 287 . 1 . 1 81 81 GLU CA C 13 54.731 0.065 . 1 . . . . . 80 GLU CA . 51708 1 288 . 1 . 1 81 81 GLU CB C 13 25.873 0.078 . 1 . . . . . 80 GLU CB . 51708 1 289 . 1 . 1 81 81 GLU N N 15 113.513 0.058 . 1 . . . . . 80 GLU N . 51708 1 290 . 1 . 1 82 82 ASP H H 1 8.024 0.008 . 1 . . . . . 81 ASP H . 51708 1 291 . 1 . 1 82 82 ASP CA C 13 51.876 0.018 . 1 . . . . . 81 ASP CA . 51708 1 292 . 1 . 1 82 82 ASP CB C 13 37.667 0.009 . 1 . . . . . 81 ASP CB . 51708 1 293 . 1 . 1 82 82 ASP N N 15 119.356 0.063 . 1 . . . . . 81 ASP N . 51708 1 294 . 1 . 1 83 83 GLU H H 1 7.396 0.006 . 1 . . . . . 82 GLU H . 51708 1 295 . 1 . 1 83 83 GLU CA C 13 56.310 0.017 . 1 . . . . . 82 GLU CA . 51708 1 296 . 1 . 1 83 83 GLU CB C 13 27.043 0.013 . 1 . . . . . 82 GLU CB . 51708 1 297 . 1 . 1 83 83 GLU N N 15 122.408 0.043 . 1 . . . . . 82 GLU N . 51708 1 298 . 1 . 1 84 84 ALA H H 1 8.001 0.014 . 1 . . . . . 83 ALA H . 51708 1 299 . 1 . 1 84 84 ALA CA C 13 48.775 0.054 . 1 . . . . . 83 ALA CA . 51708 1 300 . 1 . 1 84 84 ALA CB C 13 18.247 0.026 . 1 . . . . . 83 ALA CB . 51708 1 301 . 1 . 1 84 84 ALA N N 15 127.679 0.124 . 1 . . . . . 83 ALA N . 51708 1 302 . 1 . 1 85 85 ASP H H 1 7.832 0.009 . 1 . . . . . 84 ASP H . 51708 1 303 . 1 . 1 85 85 ASP CA C 13 50.881 0.041 . 1 . . . . . 84 ASP CA . 51708 1 304 . 1 . 1 85 85 ASP CB C 13 40.439 0.045 . 1 . . . . . 84 ASP CB . 51708 1 305 . 1 . 1 85 85 ASP N N 15 117.839 0.041 . 1 . . . . . 84 ASP N . 51708 1 306 . 1 . 1 86 86 TYR H H 1 9.044 0.019 . 1 . . . . . 85 TYR H . 51708 1 307 . 1 . 1 86 86 TYR CA C 13 54.288 0.138 . 1 . . . . . 85 TYR CA . 51708 1 308 . 1 . 1 86 86 TYR CB C 13 39.099 0.021 . 1 . . . . . 85 TYR CB . 51708 1 309 . 1 . 1 86 86 TYR N N 15 119.065 0.087 . 1 . . . . . 85 TYR N . 51708 1 310 . 1 . 1 87 87 TYR H H 1 9.816 0.021 . 1 . . . . . 86 TYR H . 51708 1 311 . 1 . 1 87 87 TYR CA C 13 54.781 0.000 . 1 . . . . . 86 TYR CA . 51708 1 312 . 1 . 1 87 87 TYR CB C 13 39.549 0.000 . 1 . . . . . 86 TYR CB . 51708 1 313 . 1 . 1 87 87 TYR N N 15 122.619 0.133 . 1 . . . . . 86 TYR N . 51708 1 314 . 1 . 1 88 88 CYS H H 1 7.770 0.019 . 1 . . . . . 87 CYS H . 51708 1 315 . 1 . 1 88 88 CYS CA C 13 50.296 0.063 . 1 . . . . . 87 CYS CA . 51708 1 316 . 1 . 1 88 88 CYS CB C 13 41.931 0.000 . 1 . . . . . 87 CYS CB . 51708 1 317 . 1 . 1 88 88 CYS N N 15 118.665 0.128 . 1 . . . . . 87 CYS N . 51708 1 318 . 1 . 1 89 89 ASN H H 1 8.480 0.016 . 1 . . . . . 88 ASN H . 51708 1 319 . 1 . 1 89 89 ASN CA C 13 48.800 0.000 . 1 . . . . . 88 ASN CA . 51708 1 320 . 1 . 1 89 89 ASN CB C 13 40.898 0.000 . 1 . . . . . 88 ASN CB . 51708 1 321 . 1 . 1 89 89 ASN N N 15 122.159 0.058 . 1 . . . . . 88 ASN N . 51708 1 322 . 1 . 1 90 90 SER H H 1 8.298 0.012 . 1 . . . . . 89 SER H . 51708 1 323 . 1 . 1 90 90 SER CA C 13 59.608 0.000 . 1 . . . . . 89 SER CA . 51708 1 324 . 1 . 1 90 90 SER CB C 13 67.619 0.000 . 1 . . . . . 89 SER CB . 51708 1 325 . 1 . 1 90 90 SER N N 15 117.301 0.143 . 1 . . . . . 89 SER N . 51708 1 326 . 1 . 1 91 91 ARG H H 1 7.694 0.108 . 1 . . . . . 90 ARG H . 51708 1 327 . 1 . 1 91 91 ARG CA C 13 52.042 0.053 . 1 . . . . . 90 ARG CA . 51708 1 328 . 1 . 1 91 91 ARG CB C 13 29.594 0.074 . 1 . . . . . 90 ARG CB . 51708 1 329 . 1 . 1 91 91 ARG N N 15 119.420 0.309 . 1 . . . . . 90 ARG N . 51708 1 330 . 1 . 1 92 92 ASP H H 1 8.138 0.018 . 1 . . . . . 91 ASP H . 51708 1 331 . 1 . 1 92 92 ASP CA C 13 50.210 0.052 . 1 . . . . . 91 ASP CA . 51708 1 332 . 1 . 1 92 92 ASP CB C 13 38.705 0.014 . 1 . . . . . 91 ASP CB . 51708 1 333 . 1 . 1 92 92 ASP N N 15 119.559 0.130 . 1 . . . . . 91 ASP N . 51708 1 334 . 1 . 1 93 93 SER H H 1 8.565 0.033 . 1 . . . . . 92 SER H . 51708 1 335 . 1 . 1 93 93 SER CA C 13 58.988 0.000 . 1 . . . . . 92 SER CA . 51708 1 336 . 1 . 1 93 93 SER CB C 13 60.163 0.000 . 1 . . . . . 92 SER CB . 51708 1 337 . 1 . 1 93 93 SER N N 15 114.722 0.180 . 1 . . . . . 92 SER N . 51708 1 338 . 1 . 1 95 95 GLY H H 1 7.906 0.009 . 1 . . . . . 94 GLY H . 51708 1 339 . 1 . 1 95 95 GLY CA C 13 42.505 0.000 . 1 . . . . . 94 GLY CA . 51708 1 340 . 1 . 1 95 95 GLY N N 15 110.606 0.078 . 1 . . . . . 94 GLY N . 51708 1 341 . 1 . 1 97 97 HIS H H 1 8.315 0.012 . 1 . . . . . 96 HIS H . 51708 1 342 . 1 . 1 97 97 HIS CA C 13 51.271 0.047 . 1 . . . . . 96 HIS CA . 51708 1 343 . 1 . 1 97 97 HIS CB C 13 36.993 0.072 . 1 . . . . . 96 HIS CB . 51708 1 344 . 1 . 1 97 97 HIS N N 15 119.309 0.090 . 1 . . . . . 96 HIS N . 51708 1 345 . 1 . 1 98 98 GLN H H 1 8.288 0.028 . 1 . . . . . 97 GLN H . 51708 1 346 . 1 . 1 98 98 GLN CA C 13 52.329 0.058 . 1 . . . . . 97 GLN CA . 51708 1 347 . 1 . 1 98 98 GLN CB C 13 27.863 0.035 . 1 . . . . . 97 GLN CB . 51708 1 348 . 1 . 1 98 98 GLN N N 15 118.072 0.205 . 1 . . . . . 97 GLN N . 51708 1 349 . 1 . 1 99 99 VAL H H 1 8.261 0.011 . 1 . . . . . 98 VAL H . 51708 1 350 . 1 . 1 99 99 VAL CA C 13 58.084 0.000 . 1 . . . . . 98 VAL CA . 51708 1 351 . 1 . 1 99 99 VAL CB C 13 31.802 0.001 . 1 . . . . . 98 VAL CB . 51708 1 352 . 1 . 1 99 99 VAL N N 15 119.707 0.191 . 1 . . . . . 98 VAL N . 51708 1 353 . 1 . 1 100 100 PHE H H 1 8.549 0.032 . 1 . . . . . 99 PHE H . 51708 1 354 . 1 . 1 100 100 PHE CA C 13 54.141 0.092 . 1 . . . . . 99 PHE CA . 51708 1 355 . 1 . 1 100 100 PHE CB C 13 39.277 0.001 . 1 . . . . . 99 PHE CB . 51708 1 356 . 1 . 1 100 100 PHE N N 15 122.567 0.301 . 1 . . . . . 99 PHE N . 51708 1 357 . 1 . 1 101 101 GLY H H 1 8.853 0.018 . 1 . . . . . 100 GLY H . 51708 1 358 . 1 . 1 101 101 GLY CA C 13 42.013 0.028 . 1 . . . . . 100 GLY CA . 51708 1 359 . 1 . 1 101 101 GLY N N 15 109.758 0.346 . 1 . . . . . 100 GLY N . 51708 1 360 . 1 . 1 102 102 GLY H H 1 8.145 0.000 . 1 . . . . . 101 GLY H . 51708 1 361 . 1 . 1 102 102 GLY CA C 13 43.449 0.066 . 1 . . . . . 101 GLY CA . 51708 1 362 . 1 . 1 102 102 GLY N N 15 103.519 0.000 . 1 . . . . . 101 GLY N . 51708 1 363 . 1 . 1 103 103 GLY H H 1 7.019 0.016 . 1 . . . . . 102 GLY H . 51708 1 364 . 1 . 1 103 103 GLY CA C 13 41.955 0.000 . 1 . . . . . 102 GLY CA . 51708 1 365 . 1 . 1 103 103 GLY N N 15 106.596 0.065 . 1 . . . . . 102 GLY N . 51708 1 366 . 1 . 1 104 104 THR H H 1 8.151 0.007 . 1 . . . . . 103 THR H . 51708 1 367 . 1 . 1 104 104 THR CA C 13 58.623 0.014 . 1 . . . . . 103 THR CA . 51708 1 368 . 1 . 1 104 104 THR CB C 13 70.287 0.049 . 1 . . . . . 103 THR CB . 51708 1 369 . 1 . 1 104 104 THR N N 15 118.451 0.039 . 1 . . . . . 103 THR N . 51708 1 370 . 1 . 1 105 105 LYS H H 1 8.475 0.019 . 1 . . . . . 104 LYS H . 51708 1 371 . 1 . 1 105 105 LYS CA C 13 53.695 0.032 . 1 . . . . . 104 LYS CA . 51708 1 372 . 1 . 1 105 105 LYS CB C 13 29.429 0.012 . 1 . . . . . 104 LYS CB . 51708 1 373 . 1 . 1 105 105 LYS N N 15 129.150 0.061 . 1 . . . . . 104 LYS N . 51708 1 374 . 1 . 1 106 106 LEU H H 1 9.049 0.011 . 1 . . . . . 105 LEU H . 51708 1 375 . 1 . 1 106 106 LEU CA C 13 51.071 0.015 . 1 . . . . . 105 LEU CA . 51708 1 376 . 1 . 1 106 106 LEU CB C 13 41.942 0.002 . 1 . . . . . 105 LEU CB . 51708 1 377 . 1 . 1 106 106 LEU N N 15 133.399 0.107 . 1 . . . . . 105 LEU N . 51708 1 378 . 1 . 1 107 107 THR H H 1 8.549 0.006 . 1 . . . . . 106 THR H . 51708 1 379 . 1 . 1 107 107 THR CA C 13 59.141 0.082 . 1 . . . . . 106 THR CA . 51708 1 380 . 1 . 1 107 107 THR CB C 13 67.917 0.010 . 1 . . . . . 106 THR CB . 51708 1 381 . 1 . 1 107 107 THR N N 15 123.684 0.033 . 1 . . . . . 106 THR N . 51708 1 382 . 1 . 1 108 108 VAL H H 1 8.932 0.006 . 1 . . . . . 107 VAL H . 51708 1 383 . 1 . 1 108 108 VAL CA C 13 58.166 0.094 . 1 . . . . . 107 VAL CA . 51708 1 384 . 1 . 1 108 108 VAL CB C 13 29.669 0.036 . 1 . . . . . 107 VAL CB . 51708 1 385 . 1 . 1 108 108 VAL N N 15 126.970 0.034 . 1 . . . . . 107 VAL N . 51708 1 386 . 1 . 1 109 109 LEU H H 1 8.969 0.006 . 1 . . . . . 108 LEU H . 51708 1 387 . 1 . 1 109 109 LEU CA C 13 51.643 0.000 . 1 . . . . . 108 LEU CA . 51708 1 388 . 1 . 1 109 109 LEU CB C 13 39.789 0.000 . 1 . . . . . 108 LEU CB . 51708 1 389 . 1 . 1 109 109 LEU N N 15 129.220 0.037 . 1 . . . . . 108 LEU N . 51708 1 390 . 1 . 1 110 110 GLY H H 1 8.164 0.008 . 1 . . . . . 109 GLY H . 51708 1 391 . 1 . 1 110 110 GLY CA C 13 43.258 0.000 . 1 . . . . . 109 GLY CA . 51708 1 392 . 1 . 1 110 110 GLY N N 15 118.558 0.078 . 1 . . . . . 109 GLY N . 51708 1 stop_ save_