data_52363 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52363 _Entry.Title ; GeoRec1 backbone assignments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-03-25 _Entry.Accession_date 2024-03-25 _Entry.Last_release_date 2024-03-25 _Entry.Original_release_date 2024-03-25 _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 Helen Belato . . . . 52363 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52363 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 266 52363 '15N chemical shifts' 98 52363 '1H chemical shifts' 98 52363 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-07-22 . original BMRB . 52363 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52363 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38746279 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Atomistic Tuning of the GeoCas9 Recognition Lobe Modulates Allosteric Motions and Guide RNA Interactions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev bioRxiv _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2024 _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 Helen Belato H. B. . . 52363 1 2 Alexa Knight A. L. . . 52363 1 3 Alexandra D'Ordine A. M. . . 52363 1 4 Zhiqiang Fan Z. . . . 52363 1 5 Jinping Luo J. . . . 52363 1 6 Gerwald Jogl G. . . . 52363 1 7 George Lisi G. P. . . 52363 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52363 _Assembly.ID 1 _Assembly.Name 'GeoRec1 domain of GeoCas9' _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 GeoRec1 1 $entity_1 . . yes native no no . . . 52363 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52363 _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 ; EEKHEIDVWQLRVEALDRKL NNDELARVLLHLAKRRGFKS NRKSERSNKENSTMLKHIEE NRAILSSYRTVGEMIVKDPK FALHKRNKGENYTNTIARDD LEREIRLIFSKQREFGNMSC TEEFENEYITIWASQR ; _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 136 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _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 . GLU . 52363 1 2 . GLU . 52363 1 3 . LYS . 52363 1 4 . HIS . 52363 1 5 . GLU . 52363 1 6 . ILE . 52363 1 7 . ASP . 52363 1 8 . VAL . 52363 1 9 . TRP . 52363 1 10 . GLN . 52363 1 11 . LEU . 52363 1 12 . ARG . 52363 1 13 . VAL . 52363 1 14 . GLU . 52363 1 15 . ALA . 52363 1 16 . LEU . 52363 1 17 . ASP . 52363 1 18 . ARG . 52363 1 19 . LYS . 52363 1 20 . LEU . 52363 1 21 . ASN . 52363 1 22 . ASN . 52363 1 23 . ASP . 52363 1 24 . GLU . 52363 1 25 . LEU . 52363 1 26 . ALA . 52363 1 27 . ARG . 52363 1 28 . VAL . 52363 1 29 . LEU . 52363 1 30 . LEU . 52363 1 31 . HIS . 52363 1 32 . LEU . 52363 1 33 . ALA . 52363 1 34 . LYS . 52363 1 35 . ARG . 52363 1 36 . ARG . 52363 1 37 . GLY . 52363 1 38 . PHE . 52363 1 39 . LYS . 52363 1 40 . SER . 52363 1 41 . ASN . 52363 1 42 . ARG . 52363 1 43 . LYS . 52363 1 44 . SER . 52363 1 45 . GLU . 52363 1 46 . ARG . 52363 1 47 . SER . 52363 1 48 . ASN . 52363 1 49 . LYS . 52363 1 50 . GLU . 52363 1 51 . ASN . 52363 1 52 . SER . 52363 1 53 . THR . 52363 1 54 . MET . 52363 1 55 . LEU . 52363 1 56 . LYS . 52363 1 57 . HIS . 52363 1 58 . ILE . 52363 1 59 . GLU . 52363 1 60 . GLU . 52363 1 61 . ASN . 52363 1 62 . ARG . 52363 1 63 . ALA . 52363 1 64 . ILE . 52363 1 65 . LEU . 52363 1 66 . SER . 52363 1 67 . SER . 52363 1 68 . TYR . 52363 1 69 . ARG . 52363 1 70 . THR . 52363 1 71 . VAL . 52363 1 72 . GLY . 52363 1 73 . GLU . 52363 1 74 . MET . 52363 1 75 . ILE . 52363 1 76 . VAL . 52363 1 77 . LYS . 52363 1 78 . ASP . 52363 1 79 . PRO . 52363 1 80 . LYS . 52363 1 81 . PHE . 52363 1 82 . ALA . 52363 1 83 . LEU . 52363 1 84 . HIS . 52363 1 85 . LYS . 52363 1 86 . ARG . 52363 1 87 . ASN . 52363 1 88 . LYS . 52363 1 89 . GLY . 52363 1 90 . GLU . 52363 1 91 . ASN . 52363 1 92 . TYR . 52363 1 93 . THR . 52363 1 94 . ASN . 52363 1 95 . THR . 52363 1 96 . ILE . 52363 1 97 . ALA . 52363 1 98 . ARG . 52363 1 99 . ASP . 52363 1 100 . ASP . 52363 1 101 . LEU . 52363 1 102 . GLU . 52363 1 103 . ARG . 52363 1 104 . GLU . 52363 1 105 . ILE . 52363 1 106 . ARG . 52363 1 107 . LEU . 52363 1 108 . ILE . 52363 1 109 . PHE . 52363 1 110 . SER . 52363 1 111 . LYS . 52363 1 112 . GLN . 52363 1 113 . ARG . 52363 1 114 . GLU . 52363 1 115 . PHE . 52363 1 116 . GLY . 52363 1 117 . ASN . 52363 1 118 . MET . 52363 1 119 . SER . 52363 1 120 . CYS . 52363 1 121 . THR . 52363 1 122 . GLU . 52363 1 123 . GLU . 52363 1 124 . PHE . 52363 1 125 . GLU . 52363 1 126 . ASN . 52363 1 127 . GLU . 52363 1 128 . TYR . 52363 1 129 . ILE . 52363 1 130 . THR . 52363 1 131 . ILE . 52363 1 132 . TRP . 52363 1 133 . ALA . 52363 1 134 . SER . 52363 1 135 . GLN . 52363 1 136 . ARG . 52363 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 . GLU 1 1 52363 1 . GLU 2 2 52363 1 . LYS 3 3 52363 1 . HIS 4 4 52363 1 . GLU 5 5 52363 1 . ILE 6 6 52363 1 . ASP 7 7 52363 1 . VAL 8 8 52363 1 . TRP 9 9 52363 1 . GLN 10 10 52363 1 . LEU 11 11 52363 1 . ARG 12 12 52363 1 . VAL 13 13 52363 1 . GLU 14 14 52363 1 . ALA 15 15 52363 1 . LEU 16 16 52363 1 . ASP 17 17 52363 1 . ARG 18 18 52363 1 . LYS 19 19 52363 1 . LEU 20 20 52363 1 . ASN 21 21 52363 1 . ASN 22 22 52363 1 . ASP 23 23 52363 1 . GLU 24 24 52363 1 . LEU 25 25 52363 1 . ALA 26 26 52363 1 . ARG 27 27 52363 1 . VAL 28 28 52363 1 . LEU 29 29 52363 1 . LEU 30 30 52363 1 . HIS 31 31 52363 1 . LEU 32 32 52363 1 . ALA 33 33 52363 1 . LYS 34 34 52363 1 . ARG 35 35 52363 1 . ARG 36 36 52363 1 . GLY 37 37 52363 1 . PHE 38 38 52363 1 . LYS 39 39 52363 1 . SER 40 40 52363 1 . ASN 41 41 52363 1 . ARG 42 42 52363 1 . LYS 43 43 52363 1 . SER 44 44 52363 1 . GLU 45 45 52363 1 . ARG 46 46 52363 1 . SER 47 47 52363 1 . ASN 48 48 52363 1 . LYS 49 49 52363 1 . GLU 50 50 52363 1 . ASN 51 51 52363 1 . SER 52 52 52363 1 . THR 53 53 52363 1 . MET 54 54 52363 1 . LEU 55 55 52363 1 . LYS 56 56 52363 1 . HIS 57 57 52363 1 . ILE 58 58 52363 1 . GLU 59 59 52363 1 . GLU 60 60 52363 1 . ASN 61 61 52363 1 . ARG 62 62 52363 1 . ALA 63 63 52363 1 . ILE 64 64 52363 1 . LEU 65 65 52363 1 . SER 66 66 52363 1 . SER 67 67 52363 1 . TYR 68 68 52363 1 . ARG 69 69 52363 1 . THR 70 70 52363 1 . VAL 71 71 52363 1 . GLY 72 72 52363 1 . GLU 73 73 52363 1 . MET 74 74 52363 1 . ILE 75 75 52363 1 . VAL 76 76 52363 1 . LYS 77 77 52363 1 . ASP 78 78 52363 1 . PRO 79 79 52363 1 . LYS 80 80 52363 1 . PHE 81 81 52363 1 . ALA 82 82 52363 1 . LEU 83 83 52363 1 . HIS 84 84 52363 1 . LYS 85 85 52363 1 . ARG 86 86 52363 1 . ASN 87 87 52363 1 . LYS 88 88 52363 1 . GLY 89 89 52363 1 . GLU 90 90 52363 1 . ASN 91 91 52363 1 . TYR 92 92 52363 1 . THR 93 93 52363 1 . ASN 94 94 52363 1 . THR 95 95 52363 1 . ILE 96 96 52363 1 . ALA 97 97 52363 1 . ARG 98 98 52363 1 . ASP 99 99 52363 1 . ASP 100 100 52363 1 . LEU 101 101 52363 1 . GLU 102 102 52363 1 . ARG 103 103 52363 1 . GLU 104 104 52363 1 . ILE 105 105 52363 1 . ARG 106 106 52363 1 . LEU 107 107 52363 1 . ILE 108 108 52363 1 . PHE 109 109 52363 1 . SER 110 110 52363 1 . LYS 111 111 52363 1 . GLN 112 112 52363 1 . ARG 113 113 52363 1 . GLU 114 114 52363 1 . PHE 115 115 52363 1 . GLY 116 116 52363 1 . ASN 117 117 52363 1 . MET 118 118 52363 1 . SER 119 119 52363 1 . CYS 120 120 52363 1 . THR 121 121 52363 1 . GLU 122 122 52363 1 . GLU 123 123 52363 1 . PHE 124 124 52363 1 . GLU 125 125 52363 1 . ASN 126 126 52363 1 . GLU 127 127 52363 1 . TYR 128 128 52363 1 . ILE 129 129 52363 1 . THR 130 130 52363 1 . ILE 131 131 52363 1 . TRP 132 132 52363 1 . ALA 133 133 52363 1 . SER 134 134 52363 1 . GLN 135 135 52363 1 . ARG 136 136 52363 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 52363 _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 . 1422 organism . 'Geobacillus stearothermophilus' 'Geobacillus stearothermophilus' . . Bacteria . Geobacillus stearothermophilus . . . . . . . . . . . . . 52363 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 52363 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28a . . . 52363 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52363 _Sample.ID 1 _Sample.Name '13C 15N GeoRec1' _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 'GeoRec1 domain of GeoCas9' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 52363 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52363 1 3 'potassium chloride' 'natural abundance' . . . . . . 80 . . mM . . . . 52363 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 52363 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 52363 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 52363 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'standard NMR buffer conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 52363 1 temperature 298 . K 52363 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52363 _Software.ID 1 _Software.Type . _Software.Name PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52363 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52363 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52363 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 52363 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 52363 _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 . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52363 1 2 '3D HNCA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52363 1 3 '3D HN(CO)CA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52363 1 4 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52363 1 5 '3D HN(CO)CACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52363 1 6 '3D HN(CA)CO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52363 1 7 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52363 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 52363 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'GeoRec1 backbone assignment chemical shifts' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect . . . . . . 52363 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52363 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect . . . . . . 52363 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 52363 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'GeoRec1 chemical shift list' _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' . . . 52363 1 2 '3D HNCA' . . . 52363 1 3 '3D HN(CO)CA' . . . 52363 1 4 '3D HNCACB' . . . 52363 1 5 '3D HN(CO)CACB' . . . 52363 1 6 '3D HN(CA)CO' . . . 52363 1 7 '3D HNCO' . . . 52363 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 . . 52363 1 2 $software_2 . . 52363 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLU C C 13 179.600 0.000 . . . . . . . 1 GLU C . 52363 1 2 . 1 . 1 1 1 GLU CA C 13 59.100 0.000 . . . . . . . 1 GLU CA . 52363 1 3 . 1 . 1 1 1 GLU CB C 13 29.000 0.000 . . . . . . . 1 GLU CB . 52363 1 4 . 1 . 1 2 2 GLU H H 1 8.420 0.000 . . . . . . . 2 GLU H . 52363 1 5 . 1 . 1 2 2 GLU C C 13 178.830 0.000 . . . . . . . 2 GLU C . 52363 1 6 . 1 . 1 2 2 GLU CA C 13 59.170 0.000 . . . . . . . 2 GLU CA . 52363 1 7 . 1 . 1 2 2 GLU N N 15 121.330 0.000 . . . . . . . 2 GLU N . 52363 1 8 . 1 . 1 3 3 LYS H H 1 8.640 0.000 . . . . . . . 3 LYS H . 52363 1 9 . 1 . 1 3 3 LYS CA C 13 55.400 0.000 . . . . . . . 3 LYS CA . 52363 1 10 . 1 . 1 3 3 LYS N N 15 118.270 0.000 . . . . . . . 3 LYS N . 52363 1 11 . 1 . 1 5 5 GLU H H 1 7.180 0.000 . . . . . . . 5 GLU H . 52363 1 12 . 1 . 1 5 5 GLU C C 13 176.070 0.000 . . . . . . . 5 GLU C . 52363 1 13 . 1 . 1 5 5 GLU CA C 13 56.350 0.000 . . . . . . . 5 GLU CA . 52363 1 14 . 1 . 1 5 5 GLU CB C 13 30.260 0.000 . . . . . . . 5 GLU CB . 52363 1 15 . 1 . 1 5 5 GLU N N 15 115.340 0.000 . . . . . . . 5 GLU N . 52363 1 16 . 1 . 1 6 6 ILE H H 1 8.430 0.000 . . . . . . . 6 ILE H . 52363 1 17 . 1 . 1 6 6 ILE C C 13 175.550 0.000 . . . . . . . 6 ILE C . 52363 1 18 . 1 . 1 6 6 ILE CA C 13 61.160 0.000 . . . . . . . 6 ILE CA . 52363 1 19 . 1 . 1 6 6 ILE CB C 13 38.430 0.000 . . . . . . . 6 ILE CB . 52363 1 20 . 1 . 1 6 6 ILE N N 15 123.270 0.000 . . . . . . . 6 ILE N . 52363 1 21 . 1 . 1 7 7 ASP H H 1 8.490 0.000 . . . . . . . 7 ASP H . 52363 1 22 . 1 . 1 7 7 ASP CA C 13 54.210 0.000 . . . . . . . 7 ASP CA . 52363 1 23 . 1 . 1 7 7 ASP N N 15 125.730 0.000 . . . . . . . 7 ASP N . 52363 1 24 . 1 . 1 8 8 VAL C C 13 175.440 0.000 . . . . . . . 8 VAL C . 52363 1 25 . 1 . 1 8 8 VAL CA C 13 65.390 0.000 . . . . . . . 8 VAL CA . 52363 1 26 . 1 . 1 8 8 VAL CB C 13 19.730 0.000 . . . . . . . 8 VAL CB . 52363 1 27 . 1 . 1 9 9 TRP H H 1 7.930 0.000 . . . . . . . 9 TRP H . 52363 1 28 . 1 . 1 9 9 TRP C C 13 178.020 0.000 . . . . . . . 9 TRP C . 52363 1 29 . 1 . 1 9 9 TRP N N 15 121.300 0.000 . . . . . . . 9 TRP N . 52363 1 30 . 1 . 1 10 10 GLN H H 1 7.230 0.000 . . . . . . . 10 GLN H . 52363 1 31 . 1 . 1 10 10 GLN C C 13 177.670 0.000 . . . . . . . 10 GLN C . 52363 1 32 . 1 . 1 10 10 GLN N N 15 118.340 0.000 . . . . . . . 10 GLN N . 52363 1 33 . 1 . 1 11 11 LEU H H 1 8.820 0.000 . . . . . . . 11 LEU H . 52363 1 34 . 1 . 1 11 11 LEU N N 15 122.660 0.000 . . . . . . . 11 LEU N . 52363 1 35 . 1 . 1 12 12 ARG C C 13 176.640 0.000 . . . . . . . 12 ARG C . 52363 1 36 . 1 . 1 12 12 ARG CA C 13 59.870 0.000 . . . . . . . 12 ARG CA . 52363 1 37 . 1 . 1 12 12 ARG CB C 13 33.790 0.000 . . . . . . . 12 ARG CB . 52363 1 38 . 1 . 1 13 13 VAL H H 1 6.980 0.000 . . . . . . . 13 VAL H . 52363 1 39 . 1 . 1 13 13 VAL N N 15 116.900 0.000 . . . . . . . 13 VAL N . 52363 1 40 . 1 . 1 14 14 GLU C C 13 176.600 0.000 . . . . . . . 14 GLU C . 52363 1 41 . 1 . 1 14 14 GLU CA C 13 63.270 0.000 . . . . . . . 14 GLU CA . 52363 1 42 . 1 . 1 14 14 GLU CB C 13 27.900 0.000 . . . . . . . 14 GLU CB . 52363 1 43 . 1 . 1 15 15 ALA H H 1 7.970 0.000 . . . . . . . 15 ALA H . 52363 1 44 . 1 . 1 15 15 ALA C C 13 176.610 0.000 . . . . . . . 15 ALA C . 52363 1 45 . 1 . 1 15 15 ALA CA C 13 52.770 0.000 . . . . . . . 15 ALA CA . 52363 1 46 . 1 . 1 15 15 ALA N N 15 117.690 0.000 . . . . . . . 15 ALA N . 52363 1 47 . 1 . 1 16 16 LEU H H 1 7.570 0.000 . . . . . . . 16 LEU H . 52363 1 48 . 1 . 1 16 16 LEU C C 13 176.790 0.000 . . . . . . . 16 LEU C . 52363 1 49 . 1 . 1 16 16 LEU CA C 13 54.590 0.000 . . . . . . . 16 LEU CA . 52363 1 50 . 1 . 1 16 16 LEU N N 15 110.520 0.000 . . . . . . . 16 LEU N . 52363 1 51 . 1 . 1 17 17 ASP H H 1 7.740 0.000 . . . . . . . 17 ASP H . 52363 1 52 . 1 . 1 17 17 ASP C C 13 174.740 0.000 . . . . . . . 17 ASP C . 52363 1 53 . 1 . 1 17 17 ASP CA C 13 54.870 0.000 . . . . . . . 17 ASP CA . 52363 1 54 . 1 . 1 17 17 ASP CB C 13 44.240 0.000 . . . . . . . 17 ASP CB . 52363 1 55 . 1 . 1 17 17 ASP N N 15 114.660 0.000 . . . . . . . 17 ASP N . 52363 1 56 . 1 . 1 18 18 ARG H H 1 8.200 0.000 . . . . . . . 18 ARG H . 52363 1 57 . 1 . 1 18 18 ARG C C 13 173.210 0.000 . . . . . . . 18 ARG C . 52363 1 58 . 1 . 1 18 18 ARG CA C 13 53.630 0.000 . . . . . . . 18 ARG CA . 52363 1 59 . 1 . 1 18 18 ARG CB C 13 31.910 0.000 . . . . . . . 18 ARG CB . 52363 1 60 . 1 . 1 18 18 ARG N N 15 119.620 0.000 . . . . . . . 18 ARG N . 52363 1 61 . 1 . 1 19 19 LYS H H 1 8.230 0.000 . . . . . . . 19 LYS H . 52363 1 62 . 1 . 1 19 19 LYS C C 13 176.920 0.000 . . . . . . . 19 LYS C . 52363 1 63 . 1 . 1 19 19 LYS CA C 13 57.260 0.000 . . . . . . . 19 LYS CA . 52363 1 64 . 1 . 1 19 19 LYS N N 15 119.840 0.000 . . . . . . . 19 LYS N . 52363 1 65 . 1 . 1 20 20 LEU H H 1 9.590 0.000 . . . . . . . 20 LEU H . 52363 1 66 . 1 . 1 20 20 LEU C C 13 177.450 0.000 . . . . . . . 20 LEU C . 52363 1 67 . 1 . 1 20 20 LEU CA C 13 53.590 0.000 . . . . . . . 20 LEU CA . 52363 1 68 . 1 . 1 20 20 LEU CB C 13 33.940 0.000 . . . . . . . 20 LEU CB . 52363 1 69 . 1 . 1 20 20 LEU N N 15 130.290 0.000 . . . . . . . 20 LEU N . 52363 1 70 . 1 . 1 21 21 ASN H H 1 9.260 0.000 . . . . . . . 21 ASN H . 52363 1 71 . 1 . 1 21 21 ASN CA C 13 51.890 0.000 . . . . . . . 21 ASN CA . 52363 1 72 . 1 . 1 21 21 ASN CB C 13 37.470 0.000 . . . . . . . 21 ASN CB . 52363 1 73 . 1 . 1 21 21 ASN N N 15 119.880 0.000 . . . . . . . 21 ASN N . 52363 1 74 . 1 . 1 23 23 ASP C C 13 175.670 0.000 . . . . . . . 23 ASP C . 52363 1 75 . 1 . 1 23 23 ASP CA C 13 65.040 0.000 . . . . . . . 23 ASP CA . 52363 1 76 . 1 . 1 23 23 ASP CB C 13 48.480 0.000 . . . . . . . 23 ASP CB . 52363 1 77 . 1 . 1 24 24 GLU H H 1 7.490 0.000 . . . . . . . 24 GLU H . 52363 1 78 . 1 . 1 24 24 GLU C C 13 178.120 0.000 . . . . . . . 24 GLU C . 52363 1 79 . 1 . 1 24 24 GLU CA C 13 60.570 0.000 . . . . . . . 24 GLU CA . 52363 1 80 . 1 . 1 24 24 GLU CB C 13 27.270 0.000 . . . . . . . 24 GLU CB . 52363 1 81 . 1 . 1 24 24 GLU N N 15 121.090 0.000 . . . . . . . 24 GLU N . 52363 1 82 . 1 . 1 25 25 LEU H H 1 7.460 0.000 . . . . . . . 25 LEU H . 52363 1 83 . 1 . 1 25 25 LEU C C 13 174.820 0.000 . . . . . . . 25 LEU C . 52363 1 84 . 1 . 1 25 25 LEU CA C 13 57.930 0.000 . . . . . . . 25 LEU CA . 52363 1 85 . 1 . 1 25 25 LEU N N 15 116.350 0.000 . . . . . . . 25 LEU N . 52363 1 86 . 1 . 1 26 26 ALA H H 1 9.300 0.000 . . . . . . . 26 ALA H . 52363 1 87 . 1 . 1 26 26 ALA C C 13 178.840 0.000 . . . . . . . 26 ALA C . 52363 1 88 . 1 . 1 26 26 ALA CA C 13 52.500 0.000 . . . . . . . 26 ALA CA . 52363 1 89 . 1 . 1 26 26 ALA N N 15 130.040 0.000 . . . . . . . 26 ALA N . 52363 1 90 . 1 . 1 27 27 ARG H H 1 8.860 0.000 . . . . . . . 27 ARG H . 52363 1 91 . 1 . 1 27 27 ARG CA C 13 52.470 0.000 . . . . . . . 27 ARG CA . 52363 1 92 . 1 . 1 27 27 ARG N N 15 125.100 0.000 . . . . . . . 27 ARG N . 52363 1 93 . 1 . 1 28 28 VAL C C 13 177.670 0.000 . . . . . . . 28 VAL C . 52363 1 94 . 1 . 1 28 28 VAL CA C 13 57.550 0.000 . . . . . . . 28 VAL CA . 52363 1 95 . 1 . 1 28 28 VAL CB C 13 34.890 0.000 . . . . . . . 28 VAL CB . 52363 1 96 . 1 . 1 29 29 LEU H H 1 8.820 0.000 . . . . . . . 29 LEU H . 52363 1 97 . 1 . 1 29 29 LEU N N 15 122.660 0.000 . . . . . . . 29 LEU N . 52363 1 98 . 1 . 1 31 31 HIS C C 13 177.670 0.000 . . . . . . . 31 HIS C . 52363 1 99 . 1 . 1 31 31 HIS CA C 13 57.550 0.000 . . . . . . . 31 HIS CA . 52363 1 100 . 1 . 1 31 31 HIS CB C 13 34.890 0.000 . . . . . . . 31 HIS CB . 52363 1 101 . 1 . 1 32 32 LEU H H 1 8.820 0.000 . . . . . . . 32 LEU H . 52363 1 102 . 1 . 1 32 32 LEU N N 15 122.660 0.000 . . . . . . . 32 LEU N . 52363 1 103 . 1 . 1 33 33 ALA C C 13 177.750 0.000 . . . . . . . 33 ALA C . 52363 1 104 . 1 . 1 33 33 ALA CA C 13 57.700 0.000 . . . . . . . 33 ALA CA . 52363 1 105 . 1 . 1 33 33 ALA CB C 13 17.530 0.000 . . . . . . . 33 ALA CB . 52363 1 106 . 1 . 1 34 34 LYS H H 1 7.770 0.000 . . . . . . . 34 LYS H . 52363 1 107 . 1 . 1 34 34 LYS N N 15 119.390 0.000 . . . . . . . 34 LYS N . 52363 1 108 . 1 . 1 37 37 GLY H H 1 7.340 0.000 . . . . . . . 37 GLY H . 52363 1 109 . 1 . 1 37 37 GLY N N 15 114.650 0.000 . . . . . . . 37 GLY N . 52363 1 110 . 1 . 1 38 38 PHE C C 13 178.630 0.000 . . . . . . . 38 PHE C . 52363 1 111 . 1 . 1 38 38 PHE CA C 13 60.340 0.000 . . . . . . . 38 PHE CA . 52363 1 112 . 1 . 1 38 38 PHE CB C 13 55.160 0.000 . . . . . . . 38 PHE CB . 52363 1 113 . 1 . 1 39 39 LYS H H 1 8.320 0.000 . . . . . . . 39 LYS H . 52363 1 114 . 1 . 1 39 39 LYS N N 15 117.500 0.000 . . . . . . . 39 LYS N . 52363 1 115 . 1 . 1 40 40 SER C C 13 172.380 0.000 . . . . . . . 40 SER C . 52363 1 116 . 1 . 1 40 40 SER CA C 13 59.460 0.000 . . . . . . . 40 SER CA . 52363 1 117 . 1 . 1 40 40 SER CB C 13 62.780 0.000 . . . . . . . 40 SER CB . 52363 1 118 . 1 . 1 41 41 ASN H H 1 8.260 0.000 . . . . . . . 41 ASN H . 52363 1 119 . 1 . 1 41 41 ASN C C 13 174.570 0.000 . . . . . . . 41 ASN C . 52363 1 120 . 1 . 1 41 41 ASN CA C 13 56.840 0.000 . . . . . . . 41 ASN CA . 52363 1 121 . 1 . 1 41 41 ASN N N 15 119.480 0.000 . . . . . . . 41 ASN N . 52363 1 122 . 1 . 1 42 42 ARG H H 1 9.300 0.000 . . . . . . . 42 ARG H . 52363 1 123 . 1 . 1 42 42 ARG C C 13 177.800 0.000 . . . . . . . 42 ARG C . 52363 1 124 . 1 . 1 42 42 ARG CA C 13 56.960 0.000 . . . . . . . 42 ARG CA . 52363 1 125 . 1 . 1 42 42 ARG CB C 13 18.470 0.000 . . . . . . . 42 ARG CB . 52363 1 126 . 1 . 1 42 42 ARG N N 15 116.530 0.000 . . . . . . . 42 ARG N . 52363 1 127 . 1 . 1 43 43 LYS H H 1 8.600 0.000 . . . . . . . 43 LYS H . 52363 1 128 . 1 . 1 43 43 LYS CA C 13 58.670 0.000 . . . . . . . 43 LYS CA . 52363 1 129 . 1 . 1 43 43 LYS CB C 13 29.710 0.000 . . . . . . . 43 LYS CB . 52363 1 130 . 1 . 1 43 43 LYS N N 15 114.790 0.000 . . . . . . . 43 LYS N . 52363 1 131 . 1 . 1 44 44 SER C C 13 178.990 0.000 . . . . . . . 44 SER C . 52363 1 132 . 1 . 1 44 44 SER CA C 13 59.840 0.000 . . . . . . . 44 SER CA . 52363 1 133 . 1 . 1 44 44 SER CB C 13 58.930 0.000 . . . . . . . 44 SER CB . 52363 1 134 . 1 . 1 45 45 GLU H H 1 7.410 0.000 . . . . . . . 45 GLU H . 52363 1 135 . 1 . 1 45 45 GLU C C 13 176.980 0.000 . . . . . . . 45 GLU C . 52363 1 136 . 1 . 1 45 45 GLU CA C 13 59.810 0.000 . . . . . . . 45 GLU CA . 52363 1 137 . 1 . 1 45 45 GLU N N 15 120.280 0.000 . . . . . . . 45 GLU N . 52363 1 138 . 1 . 1 46 46 ARG H H 1 7.860 0.000 . . . . . . . 46 ARG H . 52363 1 139 . 1 . 1 46 46 ARG C C 13 178.020 0.000 . . . . . . . 46 ARG C . 52363 1 140 . 1 . 1 46 46 ARG CA C 13 56.410 0.000 . . . . . . . 46 ARG CA . 52363 1 141 . 1 . 1 46 46 ARG N N 15 118.810 0.000 . . . . . . . 46 ARG N . 52363 1 142 . 1 . 1 47 47 SER H H 1 7.230 0.000 . . . . . . . 47 SER H . 52363 1 143 . 1 . 1 47 47 SER C C 13 178.630 0.000 . . . . . . . 47 SER C . 52363 1 144 . 1 . 1 47 47 SER CA C 13 60.340 0.000 . . . . . . . 47 SER CA . 52363 1 145 . 1 . 1 47 47 SER CB C 13 55.160 0.000 . . . . . . . 47 SER CB . 52363 1 146 . 1 . 1 47 47 SER N N 15 118.340 0.000 . . . . . . . 47 SER N . 52363 1 147 . 1 . 1 48 48 ASN H H 1 8.320 0.000 . . . . . . . 48 ASN H . 52363 1 148 . 1 . 1 48 48 ASN N N 15 117.500 0.000 . . . . . . . 48 ASN N . 52363 1 149 . 1 . 1 49 49 LYS C C 13 177.450 0.000 . . . . . . . 49 LYS C . 52363 1 150 . 1 . 1 49 49 LYS CA C 13 57.500 0.000 . . . . . . . 49 LYS CA . 52363 1 151 . 1 . 1 49 49 LYS CB C 13 32.140 0.000 . . . . . . . 49 LYS CB . 52363 1 152 . 1 . 1 50 50 GLU H H 1 8.310 0.000 . . . . . . . 50 GLU H . 52363 1 153 . 1 . 1 50 50 GLU N N 15 120.550 0.000 . . . . . . . 50 GLU N . 52363 1 154 . 1 . 1 51 51 ASN C C 13 177.300 0.000 . . . . . . . 51 ASN C . 52363 1 155 . 1 . 1 51 51 ASN CA C 13 57.580 0.000 . . . . . . . 51 ASN CA . 52363 1 156 . 1 . 1 51 51 ASN CB C 13 46.120 0.000 . . . . . . . 51 ASN CB . 52363 1 157 . 1 . 1 52 52 SER H H 1 7.350 0.000 . . . . . . . 52 SER H . 52363 1 158 . 1 . 1 52 52 SER C C 13 175.480 0.000 . . . . . . . 52 SER C . 52363 1 159 . 1 . 1 52 52 SER CA C 13 60.900 0.000 . . . . . . . 52 SER CA . 52363 1 160 . 1 . 1 52 52 SER CB C 13 62.700 0.000 . . . . . . . 52 SER CB . 52363 1 161 . 1 . 1 52 52 SER N N 15 111.420 0.000 . . . . . . . 52 SER N . 52363 1 162 . 1 . 1 53 53 THR H H 1 7.730 0.000 . . . . . . . 53 THR H . 52363 1 163 . 1 . 1 53 53 THR CA C 13 59.370 0.000 . . . . . . . 53 THR CA . 52363 1 164 . 1 . 1 53 53 THR CB C 13 71.340 0.000 . . . . . . . 53 THR CB . 52363 1 165 . 1 . 1 53 53 THR N N 15 115.740 0.000 . . . . . . . 53 THR N . 52363 1 166 . 1 . 1 54 54 MET C C 13 178.110 0.000 . . . . . . . 54 MET C . 52363 1 167 . 1 . 1 54 54 MET CA C 13 56.260 0.000 . . . . . . . 54 MET CA . 52363 1 168 . 1 . 1 55 55 LEU H H 1 7.880 0.000 . . . . . . . 55 LEU H . 52363 1 169 . 1 . 1 55 55 LEU CA C 13 57.790 0.000 . . . . . . . 55 LEU CA . 52363 1 170 . 1 . 1 55 55 LEU CB C 13 40.700 0.000 . . . . . . . 55 LEU CB . 52363 1 171 . 1 . 1 55 55 LEU N N 15 117.950 0.000 . . . . . . . 55 LEU N . 52363 1 172 . 1 . 1 56 56 LYS H H 1 7.810 0.000 . . . . . . . 56 LYS H . 52363 1 173 . 1 . 1 56 56 LYS C C 13 179.020 0.000 . . . . . . . 56 LYS C . 52363 1 174 . 1 . 1 56 56 LYS CA C 13 58.930 0.000 . . . . . . . 56 LYS CA . 52363 1 175 . 1 . 1 56 56 LYS N N 15 119.770 0.000 . . . . . . . 56 LYS N . 52363 1 176 . 1 . 1 57 57 HIS H H 1 7.820 0.000 . . . . . . . 57 HIS H . 52363 1 177 . 1 . 1 57 57 HIS C C 13 177.700 0.000 . . . . . . . 57 HIS C . 52363 1 178 . 1 . 1 57 57 HIS CA C 13 59.580 0.000 . . . . . . . 57 HIS CA . 52363 1 179 . 1 . 1 57 57 HIS N N 15 118.920 0.000 . . . . . . . 57 HIS N . 52363 1 180 . 1 . 1 58 58 ILE H H 1 8.270 0.000 . . . . . . . 58 ILE H . 52363 1 181 . 1 . 1 58 58 ILE C C 13 178.970 0.000 . . . . . . . 58 ILE C . 52363 1 182 . 1 . 1 58 58 ILE CA C 13 65.010 0.000 . . . . . . . 58 ILE CA . 52363 1 183 . 1 . 1 58 58 ILE CB C 13 29.310 0.000 . . . . . . . 58 ILE CB . 52363 1 184 . 1 . 1 58 58 ILE N N 15 120.400 0.000 . . . . . . . 58 ILE N . 52363 1 185 . 1 . 1 59 59 GLU H H 1 8.080 0.000 . . . . . . . 59 GLU H . 52363 1 186 . 1 . 1 59 59 GLU CA C 13 59.220 0.000 . . . . . . . 59 GLU CA . 52363 1 187 . 1 . 1 59 59 GLU N N 15 119.580 0.000 . . . . . . . 59 GLU N . 52363 1 188 . 1 . 1 61 61 ASN C C 13 177.890 0.000 . . . . . . . 61 ASN C . 52363 1 189 . 1 . 1 61 61 ASN CA C 13 55.330 0.000 . . . . . . . 61 ASN CA . 52363 1 190 . 1 . 1 61 61 ASN CB C 13 48.950 0.000 . . . . . . . 61 ASN CB . 52363 1 191 . 1 . 1 62 62 ARG H H 1 8.220 0.000 . . . . . . . 62 ARG H . 52363 1 192 . 1 . 1 62 62 ARG C C 13 178.310 0.000 . . . . . . . 62 ARG C . 52363 1 193 . 1 . 1 62 62 ARG CA C 13 59.900 0.000 . . . . . . . 62 ARG CA . 52363 1 194 . 1 . 1 62 62 ARG N N 15 121.320 0.000 . . . . . . . 62 ARG N . 52363 1 195 . 1 . 1 63 63 ALA H H 1 7.650 0.000 . . . . . . . 63 ALA H . 52363 1 196 . 1 . 1 63 63 ALA C C 13 180.970 0.000 . . . . . . . 63 ALA C . 52363 1 197 . 1 . 1 63 63 ALA CA C 13 54.660 0.000 . . . . . . . 63 ALA CA . 52363 1 198 . 1 . 1 63 63 ALA N N 15 121.800 0.000 . . . . . . . 63 ALA N . 52363 1 199 . 1 . 1 64 64 ILE H H 1 8.180 0.000 . . . . . . . 64 ILE H . 52363 1 200 . 1 . 1 64 64 ILE C C 13 177.710 0.000 . . . . . . . 64 ILE C . 52363 1 201 . 1 . 1 64 64 ILE CA C 13 65.090 0.000 . . . . . . . 64 ILE CA . 52363 1 202 . 1 . 1 64 64 ILE CB C 13 42.200 0.000 . . . . . . . 64 ILE CB . 52363 1 203 . 1 . 1 64 64 ILE N N 15 120.910 0.000 . . . . . . . 64 ILE N . 52363 1 204 . 1 . 1 65 65 LEU H H 1 7.900 0.000 . . . . . . . 65 LEU H . 52363 1 205 . 1 . 1 65 65 LEU CA C 13 57.610 0.000 . . . . . . . 65 LEU CA . 52363 1 206 . 1 . 1 65 65 LEU N N 15 115.030 0.000 . . . . . . . 65 LEU N . 52363 1 207 . 1 . 1 67 67 SER C C 13 178.870 0.000 . . . . . . . 67 SER C . 52363 1 208 . 1 . 1 67 67 SER CA C 13 57.610 0.000 . . . . . . . 67 SER CA . 52363 1 209 . 1 . 1 67 67 SER CB C 13 72.440 0.000 . . . . . . . 67 SER CB . 52363 1 210 . 1 . 1 68 68 TYR H H 1 8.700 0.000 . . . . . . . 68 TYR H . 52363 1 211 . 1 . 1 68 68 TYR C C 13 178.050 0.000 . . . . . . . 68 TYR C . 52363 1 212 . 1 . 1 68 68 TYR CA C 13 60.080 0.000 . . . . . . . 68 TYR CA . 52363 1 213 . 1 . 1 68 68 TYR CB C 13 55.000 0.000 . . . . . . . 68 TYR CB . 52363 1 214 . 1 . 1 68 68 TYR N N 15 121.280 0.000 . . . . . . . 68 TYR N . 52363 1 215 . 1 . 1 69 69 ARG H H 1 7.600 0.000 . . . . . . . 69 ARG H . 52363 1 216 . 1 . 1 69 69 ARG CA C 13 59.930 0.000 . . . . . . . 69 ARG CA . 52363 1 217 . 1 . 1 69 69 ARG CB C 13 30.410 0.000 . . . . . . . 69 ARG CB . 52363 1 218 . 1 . 1 69 69 ARG N N 15 116.560 0.000 . . . . . . . 69 ARG N . 52363 1 219 . 1 . 1 70 70 THR C C 13 179.870 0.000 . . . . . . . 70 THR C . 52363 1 220 . 1 . 1 70 70 THR CA C 13 59.900 0.000 . . . . . . . 70 THR CA . 52363 1 221 . 1 . 1 70 70 THR CB C 13 59.740 0.000 . . . . . . . 70 THR CB . 52363 1 222 . 1 . 1 71 71 VAL H H 1 8.090 0.000 . . . . . . . 71 VAL H . 52363 1 223 . 1 . 1 71 71 VAL CA C 13 66.910 0.000 . . . . . . . 71 VAL CA . 52363 1 224 . 1 . 1 71 71 VAL CB C 13 31.360 0.000 . . . . . . . 71 VAL CB . 52363 1 225 . 1 . 1 71 71 VAL N N 15 121.100 0.000 . . . . . . . 71 VAL N . 52363 1 226 . 1 . 1 72 72 GLY H H 1 8.330 0.000 . . . . . . . 72 GLY H . 52363 1 227 . 1 . 1 72 72 GLY C C 13 173.810 0.000 . . . . . . . 72 GLY C . 52363 1 228 . 1 . 1 72 72 GLY CA C 13 47.750 0.000 . . . . . . . 72 GLY CA . 52363 1 229 . 1 . 1 72 72 GLY N N 15 106.390 0.000 . . . . . . . 72 GLY N . 52363 1 230 . 1 . 1 73 73 GLU H H 1 7.880 0.000 . . . . . . . 73 GLU H . 52363 1 231 . 1 . 1 73 73 GLU C C 13 176.350 0.000 . . . . . . . 73 GLU C . 52363 1 232 . 1 . 1 73 73 GLU CA C 13 59.580 0.000 . . . . . . . 73 GLU CA . 52363 1 233 . 1 . 1 73 73 GLU N N 15 120.220 0.000 . . . . . . . 73 GLU N . 52363 1 234 . 1 . 1 74 74 MET H H 1 7.640 0.000 . . . . . . . 74 MET H . 52363 1 235 . 1 . 1 74 74 MET CA C 13 58.490 0.000 . . . . . . . 74 MET CA . 52363 1 236 . 1 . 1 74 74 MET N N 15 119.150 0.000 . . . . . . . 74 MET N . 52363 1 237 . 1 . 1 75 75 ILE C C 13 176.790 0.000 . . . . . . . 75 ILE C . 52363 1 238 . 1 . 1 75 75 ILE CA C 13 63.300 0.000 . . . . . . . 75 ILE CA . 52363 1 239 . 1 . 1 75 75 ILE CB C 13 43.140 0.000 . . . . . . . 75 ILE CB . 52363 1 240 . 1 . 1 76 76 VAL H H 1 7.370 0.000 . . . . . . . 76 VAL H . 52363 1 241 . 1 . 1 76 76 VAL C C 13 178.330 0.000 . . . . . . . 76 VAL C . 52363 1 242 . 1 . 1 76 76 VAL CA C 13 65.090 0.000 . . . . . . . 76 VAL CA . 52363 1 243 . 1 . 1 76 76 VAL N N 15 115.510 0.000 . . . . . . . 76 VAL N . 52363 1 244 . 1 . 1 77 77 LYS H H 1 8.630 0.000 . . . . . . . 77 LYS H . 52363 1 245 . 1 . 1 77 77 LYS C C 13 178.020 0.000 . . . . . . . 77 LYS C . 52363 1 246 . 1 . 1 77 77 LYS CA C 13 59.900 0.000 . . . . . . . 77 LYS CA . 52363 1 247 . 1 . 1 77 77 LYS CB C 13 33.400 0.000 . . . . . . . 77 LYS CB . 52363 1 248 . 1 . 1 77 77 LYS N N 15 120.610 0.000 . . . . . . . 77 LYS N . 52363 1 249 . 1 . 1 78 78 ASP H H 1 7.970 0.000 . . . . . . . 78 ASP H . 52363 1 250 . 1 . 1 78 78 ASP CA C 13 43.430 0.000 . . . . . . . 78 ASP CA . 52363 1 251 . 1 . 1 78 78 ASP N N 15 117.200 0.000 . . . . . . . 78 ASP N . 52363 1 252 . 1 . 1 79 79 PRO C C 13 177.780 0.000 . . . . . . . 79 PRO C . 52363 1 253 . 1 . 1 79 79 PRO CA C 13 64.950 0.000 . . . . . . . 79 PRO CA . 52363 1 254 . 1 . 1 79 79 PRO CB C 13 31.910 0.000 . . . . . . . 79 PRO CB . 52363 1 255 . 1 . 1 80 80 LYS H H 1 8.860 0.000 . . . . . . . 80 LYS H . 52363 1 256 . 1 . 1 80 80 LYS C C 13 177.310 0.000 . . . . . . . 80 LYS C . 52363 1 257 . 1 . 1 80 80 LYS CA C 13 59.190 0.000 . . . . . . . 80 LYS CA . 52363 1 258 . 1 . 1 80 80 LYS N N 15 119.360 0.000 . . . . . . . 80 LYS N . 52363 1 259 . 1 . 1 81 81 PHE H H 1 7.420 0.000 . . . . . . . 81 PHE H . 52363 1 260 . 1 . 1 81 81 PHE C C 13 175.770 0.000 . . . . . . . 81 PHE C . 52363 1 261 . 1 . 1 81 81 PHE CA C 13 57.760 0.000 . . . . . . . 81 PHE CA . 52363 1 262 . 1 . 1 81 81 PHE N N 15 114.410 0.000 . . . . . . . 81 PHE N . 52363 1 263 . 1 . 1 82 82 ALA H H 1 7.470 0.000 . . . . . . . 82 ALA H . 52363 1 264 . 1 . 1 82 82 ALA C C 13 178.930 0.000 . . . . . . . 82 ALA C . 52363 1 265 . 1 . 1 82 82 ALA CA C 13 54.380 0.000 . . . . . . . 82 ALA CA . 52363 1 266 . 1 . 1 82 82 ALA N N 15 122.360 0.000 . . . . . . . 82 ALA N . 52363 1 267 . 1 . 1 83 83 LEU H H 1 8.150 0.000 . . . . . . . 83 LEU H . 52363 1 268 . 1 . 1 83 83 LEU C C 13 176.360 0.000 . . . . . . . 83 LEU C . 52363 1 269 . 1 . 1 83 83 LEU CA C 13 56.270 0.000 . . . . . . . 83 LEU CA . 52363 1 270 . 1 . 1 83 83 LEU CB C 13 30.180 0.000 . . . . . . . 83 LEU CB . 52363 1 271 . 1 . 1 83 83 LEU N N 15 117.930 0.000 . . . . . . . 83 LEU N . 52363 1 272 . 1 . 1 84 84 HIS H H 1 8.670 0.000 . . . . . . . 84 HIS H . 52363 1 273 . 1 . 1 84 84 HIS C C 13 176.190 0.000 . . . . . . . 84 HIS C . 52363 1 274 . 1 . 1 84 84 HIS CA C 13 56.580 0.000 . . . . . . . 84 HIS CA . 52363 1 275 . 1 . 1 84 84 HIS CB C 13 29.710 0.000 . . . . . . . 84 HIS CB . 52363 1 276 . 1 . 1 84 84 HIS N N 15 122.600 0.000 . . . . . . . 84 HIS N . 52363 1 277 . 1 . 1 85 85 LYS H H 1 8.350 0.000 . . . . . . . 85 LYS H . 52363 1 278 . 1 . 1 85 85 LYS C C 13 175.990 0.000 . . . . . . . 85 LYS C . 52363 1 279 . 1 . 1 85 85 LYS CA C 13 56.450 0.000 . . . . . . . 85 LYS CA . 52363 1 280 . 1 . 1 85 85 LYS N N 15 122.530 0.000 . . . . . . . 85 LYS N . 52363 1 281 . 1 . 1 86 86 ARG H H 1 8.280 0.000 . . . . . . . 86 ARG H . 52363 1 282 . 1 . 1 86 86 ARG CA C 13 55.840 0.000 . . . . . . . 86 ARG CA . 52363 1 283 . 1 . 1 86 86 ARG N N 15 120.950 0.000 . . . . . . . 86 ARG N . 52363 1 284 . 1 . 1 88 88 LYS C C 13 176.630 0.000 . . . . . . . 88 LYS C . 52363 1 285 . 1 . 1 88 88 LYS CA C 13 55.580 0.000 . . . . . . . 88 LYS CA . 52363 1 286 . 1 . 1 89 89 GLY H H 1 8.320 0.000 . . . . . . . 89 GLY H . 52363 1 287 . 1 . 1 89 89 GLY C C 13 174.260 0.000 . . . . . . . 89 GLY C . 52363 1 288 . 1 . 1 89 89 GLY CA C 13 45.290 0.000 . . . . . . . 89 GLY CA . 52363 1 289 . 1 . 1 89 89 GLY N N 15 108.470 0.000 . . . . . . . 89 GLY N . 52363 1 290 . 1 . 1 90 90 GLU H H 1 8.160 0.000 . . . . . . . 90 GLU H . 52363 1 291 . 1 . 1 90 90 GLU C C 13 177.010 0.000 . . . . . . . 90 GLU C . 52363 1 292 . 1 . 1 90 90 GLU CA C 13 56.610 0.000 . . . . . . . 90 GLU CA . 52363 1 293 . 1 . 1 90 90 GLU N N 15 120.440 0.000 . . . . . . . 90 GLU N . 52363 1 294 . 1 . 1 91 91 ASN H H 1 8.420 0.000 . . . . . . . 91 ASN H . 52363 1 295 . 1 . 1 91 91 ASN CA C 13 45.340 0.000 . . . . . . . 91 ASN CA . 52363 1 296 . 1 . 1 91 91 ASN N N 15 109.090 0.000 . . . . . . . 91 ASN N . 52363 1 297 . 1 . 1 93 93 THR C C 13 177.670 0.000 . . . . . . . 93 THR C . 52363 1 298 . 1 . 1 93 93 THR CA C 13 58.260 0.000 . . . . . . . 93 THR CA . 52363 1 299 . 1 . 1 93 93 THR CB C 13 74.640 0.000 . . . . . . . 93 THR CB . 52363 1 300 . 1 . 1 94 94 ASN H H 1 7.960 0.000 . . . . . . . 94 ASN H . 52363 1 301 . 1 . 1 94 94 ASN N N 15 118.440 0.000 . . . . . . . 94 ASN N . 52363 1 302 . 1 . 1 95 95 THR C C 13 177.110 0.000 . . . . . . . 95 THR C . 52363 1 303 . 1 . 1 95 95 THR CA C 13 67.120 0.000 . . . . . . . 95 THR CA . 52363 1 304 . 1 . 1 96 96 ILE H H 1 7.720 0.000 . . . . . . . 96 ILE H . 52363 1 305 . 1 . 1 96 96 ILE C C 13 178.180 0.000 . . . . . . . 96 ILE C . 52363 1 306 . 1 . 1 96 96 ILE CA C 13 64.650 0.000 . . . . . . . 96 ILE CA . 52363 1 307 . 1 . 1 96 96 ILE N N 15 122.770 0.000 . . . . . . . 96 ILE N . 52363 1 308 . 1 . 1 97 97 ALA H H 1 8.020 0.000 . . . . . . . 97 ALA H . 52363 1 309 . 1 . 1 97 97 ALA CA C 13 57.580 0.000 . . . . . . . 97 ALA CA . 52363 1 310 . 1 . 1 97 97 ALA N N 15 120.680 0.000 . . . . . . . 97 ALA N . 52363 1 311 . 1 . 1 98 98 ARG C C 13 178.240 0.000 . . . . . . . 98 ARG C . 52363 1 312 . 1 . 1 98 98 ARG CA C 13 60.230 0.000 . . . . . . . 98 ARG CA . 52363 1 313 . 1 . 1 99 99 ASP H H 1 8.930 0.000 . . . . . . . 99 ASP H . 52363 1 314 . 1 . 1 99 99 ASP C C 13 179.050 0.000 . . . . . . . 99 ASP C . 52363 1 315 . 1 . 1 99 99 ASP CA C 13 56.880 0.000 . . . . . . . 99 ASP CA . 52363 1 316 . 1 . 1 99 99 ASP N N 15 114.890 0.000 . . . . . . . 99 ASP N . 52363 1 317 . 1 . 1 100 100 ASP H H 1 7.360 0.000 . . . . . . . 100 ASP H . 52363 1 318 . 1 . 1 100 100 ASP C C 13 179.210 0.000 . . . . . . . 100 ASP C . 52363 1 319 . 1 . 1 100 100 ASP CA C 13 57.700 0.000 . . . . . . . 100 ASP CA . 52363 1 320 . 1 . 1 100 100 ASP N N 15 119.310 0.000 . . . . . . . 100 ASP N . 52363 1 321 . 1 . 1 101 101 LEU H H 1 7.610 0.000 . . . . . . . 101 LEU H . 52363 1 322 . 1 . 1 101 101 LEU C C 13 177.700 0.000 . . . . . . . 101 LEU C . 52363 1 323 . 1 . 1 101 101 LEU CA C 13 57.670 0.000 . . . . . . . 101 LEU CA . 52363 1 324 . 1 . 1 101 101 LEU CB C 13 42.040 0.000 . . . . . . . 101 LEU CB . 52363 1 325 . 1 . 1 101 101 LEU N N 15 123.510 0.000 . . . . . . . 101 LEU N . 52363 1 326 . 1 . 1 102 102 GLU H H 1 7.680 0.000 . . . . . . . 102 GLU H . 52363 1 327 . 1 . 1 102 102 GLU C C 13 176.670 0.000 . . . . . . . 102 GLU C . 52363 1 328 . 1 . 1 102 102 GLU CA C 13 59.570 0.000 . . . . . . . 102 GLU CA . 52363 1 329 . 1 . 1 102 102 GLU N N 15 117.470 0.000 . . . . . . . 102 GLU N . 52363 1 330 . 1 . 1 103 103 ARG H H 1 8.380 0.000 . . . . . . . 103 ARG H . 52363 1 331 . 1 . 1 103 103 ARG CA C 13 58.750 0.000 . . . . . . . 103 ARG CA . 52363 1 332 . 1 . 1 103 103 ARG CB C 13 29.790 0.000 . . . . . . . 103 ARG CB . 52363 1 333 . 1 . 1 103 103 ARG N N 15 121.320 0.000 . . . . . . . 103 ARG N . 52363 1 334 . 1 . 1 104 104 GLU C C 13 174.510 0.000 . . . . . . . 104 GLU C . 52363 1 335 . 1 . 1 104 104 GLU CA C 13 57.790 0.000 . . . . . . . 104 GLU CA . 52363 1 336 . 1 . 1 105 105 ILE H H 1 8.230 0.000 . . . . . . . 105 ILE H . 52363 1 337 . 1 . 1 105 105 ILE C C 13 177.780 0.000 . . . . . . . 105 ILE C . 52363 1 338 . 1 . 1 105 105 ILE CA C 13 66.410 0.000 . . . . . . . 105 ILE CA . 52363 1 339 . 1 . 1 105 105 ILE N N 15 120.550 0.000 . . . . . . . 105 ILE N . 52363 1 340 . 1 . 1 106 106 ARG H H 1 8.190 0.000 . . . . . . . 106 ARG H . 52363 1 341 . 1 . 1 106 106 ARG C C 13 179.100 0.000 . . . . . . . 106 ARG C . 52363 1 342 . 1 . 1 106 106 ARG CA C 13 60.130 0.000 . . . . . . . 106 ARG CA . 52363 1 343 . 1 . 1 106 106 ARG CB C 13 29.080 0.000 . . . . . . . 106 ARG CB . 52363 1 344 . 1 . 1 106 106 ARG N N 15 115.340 0.000 . . . . . . . 106 ARG N . 52363 1 345 . 1 . 1 107 107 LEU H H 1 8.160 0.000 . . . . . . . 107 LEU H . 52363 1 346 . 1 . 1 107 107 LEU C C 13 178.330 0.000 . . . . . . . 107 LEU C . 52363 1 347 . 1 . 1 107 107 LEU CA C 13 57.580 0.000 . . . . . . . 107 LEU CA . 52363 1 348 . 1 . 1 107 107 LEU N N 15 122.780 0.000 . . . . . . . 107 LEU N . 52363 1 349 . 1 . 1 108 108 ILE H H 1 8.640 0.000 . . . . . . . 108 ILE H . 52363 1 350 . 1 . 1 108 108 ILE C C 13 178.140 0.000 . . . . . . . 108 ILE C . 52363 1 351 . 1 . 1 108 108 ILE CA C 13 66.910 0.000 . . . . . . . 108 ILE CA . 52363 1 352 . 1 . 1 108 108 ILE CB C 13 30.410 0.000 . . . . . . . 108 ILE CB . 52363 1 353 . 1 . 1 108 108 ILE N N 15 119.970 0.000 . . . . . . . 108 ILE N . 52363 1 354 . 1 . 1 109 109 PHE H H 1 8.200 0.000 . . . . . . . 109 PHE H . 52363 1 355 . 1 . 1 109 109 PHE C C 13 177.640 0.000 . . . . . . . 109 PHE C . 52363 1 356 . 1 . 1 109 109 PHE CA C 13 63.770 0.000 . . . . . . . 109 PHE CA . 52363 1 357 . 1 . 1 109 109 PHE CB C 13 38.430 0.000 . . . . . . . 109 PHE CB . 52363 1 358 . 1 . 1 109 109 PHE N N 15 116.960 0.000 . . . . . . . 109 PHE N . 52363 1 359 . 1 . 1 110 110 SER H H 1 8.280 0.000 . . . . . . . 110 SER H . 52363 1 360 . 1 . 1 110 110 SER CA C 13 61.950 0.000 . . . . . . . 110 SER CA . 52363 1 361 . 1 . 1 110 110 SER CB C 13 62.620 0.000 . . . . . . . 110 SER CB . 52363 1 362 . 1 . 1 110 110 SER N N 15 112.810 0.000 . . . . . . . 110 SER N . 52363 1 363 . 1 . 1 112 112 GLN C C 13 179.270 0.000 . . . . . . . 112 GLN C . 52363 1 364 . 1 . 1 112 112 GLN CA C 13 58.700 0.000 . . . . . . . 112 GLN CA . 52363 1 365 . 1 . 1 112 112 GLN CB C 13 43.380 0.000 . . . . . . . 112 GLN CB . 52363 1 366 . 1 . 1 113 113 ARG H H 1 8.310 0.000 . . . . . . . 113 ARG H . 52363 1 367 . 1 . 1 113 113 ARG C C 13 180.730 0.000 . . . . . . . 113 ARG C . 52363 1 368 . 1 . 1 113 113 ARG CA C 13 60.900 0.000 . . . . . . . 113 ARG CA . 52363 1 369 . 1 . 1 113 113 ARG N N 15 119.630 0.000 . . . . . . . 113 ARG N . 52363 1 370 . 1 . 1 114 114 GLU H H 1 7.890 0.000 . . . . . . . 114 GLU H . 52363 1 371 . 1 . 1 114 114 GLU C C 13 178.840 0.000 . . . . . . . 114 GLU C . 52363 1 372 . 1 . 1 114 114 GLU CA C 13 59.400 0.000 . . . . . . . 114 GLU CA . 52363 1 373 . 1 . 1 114 114 GLU CB C 13 28.370 0.000 . . . . . . . 114 GLU CB . 52363 1 374 . 1 . 1 114 114 GLU N N 15 124.130 0.000 . . . . . . . 114 GLU N . 52363 1 375 . 1 . 1 115 115 PHE H H 1 7.940 0.000 . . . . . . . 115 PHE H . 52363 1 376 . 1 . 1 115 115 PHE C C 13 175.890 0.000 . . . . . . . 115 PHE C . 52363 1 377 . 1 . 1 115 115 PHE CA C 13 56.000 0.000 . . . . . . . 115 PHE CA . 52363 1 378 . 1 . 1 115 115 PHE CB C 13 38.190 0.000 . . . . . . . 115 PHE CB . 52363 1 379 . 1 . 1 115 115 PHE N N 15 115.970 0.000 . . . . . . . 115 PHE N . 52363 1 380 . 1 . 1 116 116 GLY H H 1 7.860 0.000 . . . . . . . 116 GLY H . 52363 1 381 . 1 . 1 116 116 GLY C C 13 174.700 0.000 . . . . . . . 116 GLY C . 52363 1 382 . 1 . 1 116 116 GLY CA C 13 45.750 0.000 . . . . . . . 116 GLY CA . 52363 1 383 . 1 . 1 116 116 GLY N N 15 106.450 0.000 . . . . . . . 116 GLY N . 52363 1 384 . 1 . 1 117 117 ASN H H 1 8.600 0.000 . . . . . . . 117 ASN H . 52363 1 385 . 1 . 1 117 117 ASN C C 13 176.170 0.000 . . . . . . . 117 ASN C . 52363 1 386 . 1 . 1 117 117 ASN CA C 13 52.750 0.000 . . . . . . . 117 ASN CA . 52363 1 387 . 1 . 1 117 117 ASN N N 15 118.670 0.000 . . . . . . . 117 ASN N . 52363 1 388 . 1 . 1 118 118 MET H H 1 8.740 0.000 . . . . . . . 118 MET H . 52363 1 389 . 1 . 1 118 118 MET C C 13 177.340 0.000 . . . . . . . 118 MET C . 52363 1 390 . 1 . 1 118 118 MET CA C 13 56.260 0.000 . . . . . . . 118 MET CA . 52363 1 391 . 1 . 1 118 118 MET N N 15 126.030 0.000 . . . . . . . 118 MET N . 52363 1 392 . 1 . 1 119 119 SER H H 1 8.350 0.000 . . . . . . . 119 SER H . 52363 1 393 . 1 . 1 119 119 SER C C 13 176.010 0.000 . . . . . . . 119 SER C . 52363 1 394 . 1 . 1 119 119 SER CA C 13 59.930 0.000 . . . . . . . 119 SER CA . 52363 1 395 . 1 . 1 119 119 SER CB C 13 62.940 0.000 . . . . . . . 119 SER CB . 52363 1 396 . 1 . 1 119 119 SER N N 15 113.570 0.000 . . . . . . . 119 SER N . 52363 1 397 . 1 . 1 120 120 CYS H H 1 7.280 0.000 . . . . . . . 120 CYS H . 52363 1 398 . 1 . 1 120 120 CYS C C 13 174.260 0.000 . . . . . . . 120 CYS C . 52363 1 399 . 1 . 1 120 120 CYS CA C 13 59.870 0.000 . . . . . . . 120 CYS CA . 52363 1 400 . 1 . 1 120 120 CYS CB C 13 26.090 0.000 . . . . . . . 120 CYS CB . 52363 1 401 . 1 . 1 120 120 CYS N N 15 120.090 0.000 . . . . . . . 120 CYS N . 52363 1 402 . 1 . 1 121 121 THR H H 1 7.450 0.000 . . . . . . . 121 THR H . 52363 1 403 . 1 . 1 121 121 THR C C 13 174.620 0.000 . . . . . . . 121 THR C . 52363 1 404 . 1 . 1 121 121 THR CA C 13 61.340 0.000 . . . . . . . 121 THR CA . 52363 1 405 . 1 . 1 121 121 THR CB C 13 70.210 0.000 . . . . . . . 121 THR CB . 52363 1 406 . 1 . 1 121 121 THR N N 15 109.570 0.000 . . . . . . . 121 THR N . 52363 1 407 . 1 . 1 122 122 GLU H H 1 9.390 0.000 . . . . . . . 122 GLU H . 52363 1 408 . 1 . 1 122 122 GLU C C 13 178.500 0.000 . . . . . . . 122 GLU C . 52363 1 409 . 1 . 1 122 122 GLU CA C 13 60.100 0.000 . . . . . . . 122 GLU CA . 52363 1 410 . 1 . 1 122 122 GLU CB C 13 29.080 0.000 . . . . . . . 122 GLU CB . 52363 1 411 . 1 . 1 122 122 GLU N N 15 121.810 0.000 . . . . . . . 122 GLU N . 52363 1 412 . 1 . 1 123 123 GLU H H 1 8.590 0.000 . . . . . . . 123 GLU H . 52363 1 413 . 1 . 1 123 123 GLU C C 13 178.880 0.000 . . . . . . . 123 GLU C . 52363 1 414 . 1 . 1 123 123 GLU CA C 13 60.130 0.000 . . . . . . . 123 GLU CA . 52363 1 415 . 1 . 1 123 123 GLU N N 15 118.280 0.000 . . . . . . . 123 GLU N . 52363 1 416 . 1 . 1 124 124 PHE H H 1 8.050 0.000 . . . . . . . 124 PHE H . 52363 1 417 . 1 . 1 124 124 PHE CA C 13 59.580 0.000 . . . . . . . 124 PHE CA . 52363 1 418 . 1 . 1 124 124 PHE N N 15 122.470 0.000 . . . . . . . 124 PHE N . 52363 1 419 . 1 . 1 125 125 GLU C C 13 177.240 0.000 . . . . . . . 125 GLU C . 52363 1 420 . 1 . 1 125 125 GLU CA C 13 58.700 0.000 . . . . . . . 125 GLU CA . 52363 1 421 . 1 . 1 125 125 GLU CB C 13 28.140 0.000 . . . . . . . 125 GLU CB . 52363 1 422 . 1 . 1 126 126 ASN H H 1 7.900 0.000 . . . . . . . 126 ASN H . 52363 1 423 . 1 . 1 126 126 ASN C C 13 178.440 0.000 . . . . . . . 126 ASN C . 52363 1 424 . 1 . 1 126 126 ASN CA C 13 56.170 0.000 . . . . . . . 126 ASN CA . 52363 1 425 . 1 . 1 126 126 ASN CB C 13 37.880 0.000 . . . . . . . 126 ASN CB . 52363 1 426 . 1 . 1 126 126 ASN N N 15 114.270 0.000 . . . . . . . 126 ASN N . 52363 1 427 . 1 . 1 127 127 GLU H H 1 8.030 0.000 . . . . . . . 127 GLU H . 52363 1 428 . 1 . 1 127 127 GLU C C 13 177.900 0.000 . . . . . . . 127 GLU C . 52363 1 429 . 1 . 1 127 127 GLU CA C 13 59.610 0.000 . . . . . . . 127 GLU CA . 52363 1 430 . 1 . 1 127 127 GLU N N 15 123.510 0.000 . . . . . . . 127 GLU N . 52363 1 431 . 1 . 1 128 128 TYR H H 1 8.830 0.000 . . . . . . . 128 TYR H . 52363 1 432 . 1 . 1 128 128 TYR C C 13 178.550 0.000 . . . . . . . 128 TYR C . 52363 1 433 . 1 . 1 128 128 TYR CA C 13 62.190 0.000 . . . . . . . 128 TYR CA . 52363 1 434 . 1 . 1 128 128 TYR CB C 13 38.430 0.000 . . . . . . . 128 TYR CB . 52363 1 435 . 1 . 1 128 128 TYR N N 15 120.270 0.000 . . . . . . . 128 TYR N . 52363 1 436 . 1 . 1 129 129 ILE H H 1 8.570 0.000 . . . . . . . 129 ILE H . 52363 1 437 . 1 . 1 129 129 ILE C C 13 177.150 0.000 . . . . . . . 129 ILE C . 52363 1 438 . 1 . 1 129 129 ILE CA C 13 64.060 0.000 . . . . . . . 129 ILE CA . 52363 1 439 . 1 . 1 129 129 ILE CB C 13 28.450 0.000 . . . . . . . 129 ILE CB . 52363 1 440 . 1 . 1 129 129 ILE N N 15 119.350 0.000 . . . . . . . 129 ILE N . 52363 1 441 . 1 . 1 130 130 THR H H 1 7.950 0.000 . . . . . . . 130 THR H . 52363 1 442 . 1 . 1 130 130 THR N N 15 117.190 0.000 . . . . . . . 130 THR N . 52363 1 443 . 1 . 1 132 132 TRP C C 13 178.080 0.000 . . . . . . . 132 TRP C . 52363 1 444 . 1 . 1 132 132 TRP CA C 13 61.750 0.000 . . . . . . . 132 TRP CA . 52363 1 445 . 1 . 1 133 133 ALA H H 1 8.940 0.000 . . . . . . . 133 ALA H . 52363 1 446 . 1 . 1 133 133 ALA C C 13 178.490 0.000 . . . . . . . 133 ALA C . 52363 1 447 . 1 . 1 133 133 ALA CA C 13 53.440 0.000 . . . . . . . 133 ALA CA . 52363 1 448 . 1 . 1 133 133 ALA CB C 13 18.550 0.000 . . . . . . . 133 ALA CB . 52363 1 449 . 1 . 1 133 133 ALA N N 15 118.210 0.000 . . . . . . . 133 ALA N . 52363 1 450 . 1 . 1 134 134 SER H H 1 7.480 0.000 . . . . . . . 134 SER H . 52363 1 451 . 1 . 1 134 134 SER C C 13 174.250 0.000 . . . . . . . 134 SER C . 52363 1 452 . 1 . 1 134 134 SER CA C 13 59.310 0.000 . . . . . . . 134 SER CA . 52363 1 453 . 1 . 1 134 134 SER N N 15 112.610 0.000 . . . . . . . 134 SER N . 52363 1 454 . 1 . 1 135 135 GLN H H 1 7.440 0.000 . . . . . . . 135 GLN H . 52363 1 455 . 1 . 1 135 135 GLN C C 13 174.840 0.000 . . . . . . . 135 GLN C . 52363 1 456 . 1 . 1 135 135 GLN CA C 13 55.700 0.000 . . . . . . . 135 GLN CA . 52363 1 457 . 1 . 1 135 135 GLN CB C 13 29.310 0.000 . . . . . . . 135 GLN CB . 52363 1 458 . 1 . 1 135 135 GLN N N 15 120.690 0.000 . . . . . . . 135 GLN N . 52363 1 459 . 1 . 1 136 136 ARG H H 1 7.920 0.000 . . . . . . . 136 ARG H . 52363 1 460 . 1 . 1 136 136 ARG CA C 13 57.490 0.000 . . . . . . . 136 ARG CA . 52363 1 461 . 1 . 1 136 136 ARG CB C 13 30.960 0.000 . . . . . . . 136 ARG CB . 52363 1 462 . 1 . 1 136 136 ARG N N 15 127.330 0.000 . . . . . . . 136 ARG N . 52363 1 stop_ save_