data_19072 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19072 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignment for inactive HIV-1 protease Bmut5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-03-04 _Entry.Accession_date 2013-03-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Xi Huang . . . 19072 2 Gail Fanucci . . . 19072 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Florida' . 19072 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_NOEs 1 19072 heteronucl_T1_relaxation 1 19072 heteronucl_T2_relaxation 1 19072 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'heteronuclear NOE values' 89 19072 'T1 relaxation values' 89 19072 'T2 relaxation values' 89 19072 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 . . 2014-02-07 2013-03-04 update BMRB 'update entry citation' 19072 1 . . 2013-03-13 2013-03-04 original author 'original release' 19072 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17964 'Backbone 1H, 13C, and 15N Chemical Shift Assignment for inactive HIV-1 protease CRF01_AE' 19072 BMRB 17994 'Backbone 1H, 13C, and 15N Chemical Shift Assignment for inactive HIV-1 protease Bmut5' 19072 stop_ save_ ############### # Citations # ############### save_Backbone_1H_13C_and_15N_Chemical_Shift_Assignment_for_HIV-1_protease_Variants _Citation.Sf_category citations _Citation.Sf_framecode Backbone_1H_13C_and_15N_Chemical_Shift_Assignment_for_HIV-1_protease_Variants _Citation.Entry_ID 19072 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22752791 _Citation.Full_citation . _Citation.Title 'Backbone H, C, and N chemical shift assignment for HIV-1 protease subtypes and multi-drug resistant variant MDR 769.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 7 _Citation.Journal_issue 2 _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 199 _Citation.Page_last 202 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Xi Huang . . . 19072 1 2 'Ian Mitchelle S' 'de Vera' . . . 19072 1 3 Angelo Veloro . M. . 19072 1 4 James Rocca . R. . 19072 1 5 Carlos Simmerling . . . 19072 1 6 Ben Dunn . M. . 19072 1 7 Gail Fanucci . E. . 19072 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19072 _Assembly.ID 1 _Assembly.Name 'HIV-1 PR Homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 'HIV-1 Protease Bmut5, 1' 1 $HIV-1_PR_Homodimer_Bmut5 A . yes native no no . . . 19072 1 2 'HIV-1 Protease Bmut5, 2' 1 $HIV-1_PR_Homodimer_Bmut5 B . no native no no . . . 19072 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HIV-1_PR_Homodimer_Bmut5 _Entity.Sf_category entity _Entity.Sf_framecode HIV-1_PR_Homodimer_Bmut5 _Entity.Entry_ID 19072 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HIV-1_PR_Homodimer_Bmut5 _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 ; PQITLWKRPLVTIKVGGQLK EALLNTGADDTVIEDMNLPG KWKPKMIGGIGGFIKVKQYD QIIIEIAGHKAIGTVLVGPT PVNIIGRNLLTQIGATLNF ; _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 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21115.04 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17994 . HIV-1_PR_Homodimer_Bmut5 . . . . . 100.00 99 100.00 100.00 2.32e-61 . . . . 19072 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PRO . 19072 1 2 . GLN . 19072 1 3 . ILE . 19072 1 4 . THR . 19072 1 5 . LEU . 19072 1 6 . TRP . 19072 1 7 . LYS . 19072 1 8 . ARG . 19072 1 9 . PRO . 19072 1 10 . LEU . 19072 1 11 . VAL . 19072 1 12 . THR . 19072 1 13 . ILE . 19072 1 14 . LYS . 19072 1 15 . VAL . 19072 1 16 . GLY . 19072 1 17 . GLY . 19072 1 18 . GLN . 19072 1 19 . LEU . 19072 1 20 . LYS . 19072 1 21 . GLU . 19072 1 22 . ALA . 19072 1 23 . LEU . 19072 1 24 . LEU . 19072 1 25 . ASN . 19072 1 26 . THR . 19072 1 27 . GLY . 19072 1 28 . ALA . 19072 1 29 . ASP . 19072 1 30 . ASP . 19072 1 31 . THR . 19072 1 32 . VAL . 19072 1 33 . ILE . 19072 1 34 . GLU . 19072 1 35 . ASP . 19072 1 36 . MET . 19072 1 37 . ASN . 19072 1 38 . LEU . 19072 1 39 . PRO . 19072 1 40 . GLY . 19072 1 41 . LYS . 19072 1 42 . TRP . 19072 1 43 . LYS . 19072 1 44 . PRO . 19072 1 45 . LYS . 19072 1 46 . MET . 19072 1 47 . ILE . 19072 1 48 . GLY . 19072 1 49 . GLY . 19072 1 50 . ILE . 19072 1 51 . GLY . 19072 1 52 . GLY . 19072 1 53 . PHE . 19072 1 54 . ILE . 19072 1 55 . LYS . 19072 1 56 . VAL . 19072 1 57 . LYS . 19072 1 58 . GLN . 19072 1 59 . TYR . 19072 1 60 . ASP . 19072 1 61 . GLN . 19072 1 62 . ILE . 19072 1 63 . ILE . 19072 1 64 . ILE . 19072 1 65 . GLU . 19072 1 66 . ILE . 19072 1 67 . ALA . 19072 1 68 . GLY . 19072 1 69 . HIS . 19072 1 70 . LYS . 19072 1 71 . ALA . 19072 1 72 . ILE . 19072 1 73 . GLY . 19072 1 74 . THR . 19072 1 75 . VAL . 19072 1 76 . LEU . 19072 1 77 . VAL . 19072 1 78 . GLY . 19072 1 79 . PRO . 19072 1 80 . THR . 19072 1 81 . PRO . 19072 1 82 . VAL . 19072 1 83 . ASN . 19072 1 84 . ILE . 19072 1 85 . ILE . 19072 1 86 . GLY . 19072 1 87 . ARG . 19072 1 88 . ASN . 19072 1 89 . LEU . 19072 1 90 . LEU . 19072 1 91 . THR . 19072 1 92 . GLN . 19072 1 93 . ILE . 19072 1 94 . GLY . 19072 1 95 . ALA . 19072 1 96 . THR . 19072 1 97 . LEU . 19072 1 98 . ASN . 19072 1 99 . PHE . 19072 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 . PRO 1 1 19072 1 . GLN 2 2 19072 1 . ILE 3 3 19072 1 . THR 4 4 19072 1 . LEU 5 5 19072 1 . TRP 6 6 19072 1 . LYS 7 7 19072 1 . ARG 8 8 19072 1 . PRO 9 9 19072 1 . LEU 10 10 19072 1 . VAL 11 11 19072 1 . THR 12 12 19072 1 . ILE 13 13 19072 1 . LYS 14 14 19072 1 . VAL 15 15 19072 1 . GLY 16 16 19072 1 . GLY 17 17 19072 1 . GLN 18 18 19072 1 . LEU 19 19 19072 1 . LYS 20 20 19072 1 . GLU 21 21 19072 1 . ALA 22 22 19072 1 . LEU 23 23 19072 1 . LEU 24 24 19072 1 . ASN 25 25 19072 1 . THR 26 26 19072 1 . GLY 27 27 19072 1 . ALA 28 28 19072 1 . ASP 29 29 19072 1 . ASP 30 30 19072 1 . THR 31 31 19072 1 . VAL 32 32 19072 1 . ILE 33 33 19072 1 . GLU 34 34 19072 1 . ASP 35 35 19072 1 . MET 36 36 19072 1 . ASN 37 37 19072 1 . LEU 38 38 19072 1 . PRO 39 39 19072 1 . GLY 40 40 19072 1 . LYS 41 41 19072 1 . TRP 42 42 19072 1 . LYS 43 43 19072 1 . PRO 44 44 19072 1 . LYS 45 45 19072 1 . MET 46 46 19072 1 . ILE 47 47 19072 1 . GLY 48 48 19072 1 . GLY 49 49 19072 1 . ILE 50 50 19072 1 . GLY 51 51 19072 1 . GLY 52 52 19072 1 . PHE 53 53 19072 1 . ILE 54 54 19072 1 . LYS 55 55 19072 1 . VAL 56 56 19072 1 . LYS 57 57 19072 1 . GLN 58 58 19072 1 . TYR 59 59 19072 1 . ASP 60 60 19072 1 . GLN 61 61 19072 1 . ILE 62 62 19072 1 . ILE 63 63 19072 1 . ILE 64 64 19072 1 . GLU 65 65 19072 1 . ILE 66 66 19072 1 . ALA 67 67 19072 1 . GLY 68 68 19072 1 . HIS 69 69 19072 1 . LYS 70 70 19072 1 . ALA 71 71 19072 1 . ILE 72 72 19072 1 . GLY 73 73 19072 1 . THR 74 74 19072 1 . VAL 75 75 19072 1 . LEU 76 76 19072 1 . VAL 77 77 19072 1 . GLY 78 78 19072 1 . PRO 79 79 19072 1 . THR 80 80 19072 1 . PRO 81 81 19072 1 . VAL 82 82 19072 1 . ASN 83 83 19072 1 . ILE 84 84 19072 1 . ILE 85 85 19072 1 . GLY 86 86 19072 1 . ARG 87 87 19072 1 . ASN 88 88 19072 1 . LEU 89 89 19072 1 . LEU 90 90 19072 1 . THR 91 91 19072 1 . GLN 92 92 19072 1 . ILE 93 93 19072 1 . GLY 94 94 19072 1 . ALA 95 95 19072 1 . THR 96 96 19072 1 . LEU 97 97 19072 1 . ASN 98 98 19072 1 . PHE 99 99 19072 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19072 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HIV-1_PR_Homodimer_Bmut5 . 11676 organism . HIV-1 HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . . . . . . . . . 19072 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19072 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HIV-1_PR_Homodimer_Bmut5 . 'chemical synthesis' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 19072 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19072 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HIV-1 PR Homodimer Bmut5' '[U-100% 13C; U-100% 15N]' . . 1 $HIV-1_PR_Homodimer_Bmut5 . . 0.1 . . mM . . . . 19072 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 19072 _Sample_condition_list.ID 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' 2 . mM 19072 1 pH 5.0 . pH 19072 1 pressure 1 . atm 19072 1 temperature 293 . K 19072 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_AMRIS _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_AMRIS _NMR_spectrometer.Entry_ID 19072 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19072 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19072 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19072 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 600MHz_AMRIS Bruker Avance . 600 . . . 19072 1 2 spectrometer_2 Bruker Avance . 700 . . . 19072 1 3 spectrometer_3 Bruker Avance . 800 . . . 19072 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19072 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $600MHz_AMRIS . . . . . . . . . . . . . . . . 19072 1 2 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $600MHz_AMRIS . . . . . . . . . . . . . . . . 19072 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $600MHz_AMRIS . . . . . . . . . . . . . . . . 19072 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $600MHz_AMRIS . . . . . . . . . . . . . . . . 19072 1 5 '1H-15N heteronuclear NOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $600MHz_AMRIS . . . . . . . . . . . . . . . . 19072 1 6 '1H-15N heteronuclear T1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $600MHz_AMRIS . . . . . . . . . . . . . . . . 19072 1 7 '1H-15N heteronuclear T2' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $600MHz_AMRIS . . . . . . . . . . . . . . . . 19072 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19072 _Chem_shift_reference.ID 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.251449530 . . . . . . . . . 19072 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . . . . . 19072 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . . . . . 19072 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 19072 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 2.00E+07 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 5 '1H-15N heteronuclear NOE' . . . 19072 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 GLN N N 15 . 1 1 2 2 GLN H H 1 0.6625463791 0.0356670155 . . . . . . . . . . 19072 1 2 . 1 1 3 3 ILE N N 15 . 1 1 3 3 ILE H H 1 0.7481711179 0.0172909776 . . . . . . . . . . 19072 1 3 . 1 1 4 4 THR N N 15 . 1 1 4 4 THR H H 1 0.7871802829 0.0261406839 . . . . . . . . . . 19072 1 4 . 1 1 6 6 TRP N N 15 . 1 1 6 6 TRP H H 1 0.7905648752 0.0292534118 . . . . . . . . . . 19072 1 5 . 1 1 7 7 LYS N N 15 . 1 1 7 7 LYS H H 1 0.7587402063 0.0176046624 . . . . . . . . . . 19072 1 6 . 1 1 8 8 ARG N N 15 . 1 1 8 8 ARG H H 1 0.7856396371 0.0309433334 . . . . . . . . . . 19072 1 7 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.7736800797 0.0339994497 . . . . . . . . . . 19072 1 8 . 1 1 12 12 THR N N 15 . 1 1 12 12 THR H H 1 0.8079834975 0.0082487433 . . . . . . . . . . 19072 1 9 . 1 1 13 13 ILE N N 15 . 1 1 13 13 ILE H H 1 0.7574500473 0.0825250939 . . . . . . . . . . 19072 1 10 . 1 1 14 14 LYS N N 15 . 1 1 14 14 LYS H H 1 0.8024870446 0.1001440904 . . . . . . . . . . 19072 1 11 . 1 1 15 15 VAL N N 15 . 1 1 15 15 VAL H H 1 0.8178583602 0.0360473717 . . . . . . . . . . 19072 1 12 . 1 1 16 16 GLY N N 15 . 1 1 16 16 GLY H H 1 0.7496643591 0.0156477382 . . . . . . . . . . 19072 1 13 . 1 1 17 17 GLY N N 15 . 1 1 17 17 GLY H H 1 0.7820210185 0.0036339132 . . . . . . . . . . 19072 1 14 . 1 1 18 18 GLN N N 15 . 1 1 18 18 GLN H H 1 0.73897134 0.0423804851 . . . . . . . . . . 19072 1 15 . 1 1 19 19 LEU N N 15 . 1 1 19 19 LEU H H 1 0.6588021192 0.0338770668 . . . . . . . . . . 19072 1 16 . 1 1 20 20 LYS N N 15 . 1 1 20 20 LYS H H 1 0.7165690932 0.0511363236 . . . . . . . . . . 19072 1 17 . 1 1 21 21 GLU N N 15 . 1 1 21 21 GLU H H 1 0.7230105755 0.0287578465 . . . . . . . . . . 19072 1 18 . 1 1 22 22 ALA N N 15 . 1 1 22 22 ALA H H 1 0.7984263623 0.0564684189 . . . . . . . . . . 19072 1 19 . 1 1 23 23 LEU N N 15 . 1 1 23 23 LEU H H 1 0.801379658 0.0137680252 . . . . . . . . . . 19072 1 20 . 1 1 25 25 ASN N N 15 . 1 1 25 25 ASN H H 1 0.8270570551 0.0339518696 . . . . . . . . . . 19072 1 21 . 1 1 26 26 THR N N 15 . 1 1 26 26 THR H H 1 0.8338894385 0.0481052884 . . . . . . . . . . 19072 1 22 . 1 1 27 27 GLY N N 15 . 1 1 27 27 GLY H H 1 0.8130128055 0.0238969366 . . . . . . . . . . 19072 1 23 . 1 1 28 28 ALA N N 15 . 1 1 28 28 ALA H H 1 0.8050940981 0.0097064896 . . . . . . . . . . 19072 1 24 . 1 1 29 29 ASP N N 15 . 1 1 29 29 ASP H H 1 0.8342958633 0.0393003992 . . . . . . . . . . 19072 1 25 . 1 1 30 30 ASP N N 15 . 1 1 30 30 ASP H H 1 0.7587402063 0.0176046624 . . . . . . . . . . 19072 1 26 . 1 1 31 31 THR N N 15 . 1 1 31 31 THR H H 1 0.6862482874 0.0177814288 . . . . . . . . . . 19072 1 27 . 1 1 32 32 VAL N N 15 . 1 1 32 32 VAL H H 1 0.8381043977 0.0493929192 . . . . . . . . . . 19072 1 28 . 1 1 33 33 ILE N N 15 . 1 1 33 33 ILE H H 1 0.7881402956 0.0752657025 . . . . . . . . . . 19072 1 29 . 1 1 34 34 GLU N N 15 . 1 1 34 34 GLU H H 1 0.8032266554 0.0778696471 . . . . . . . . . . 19072 1 30 . 1 1 35 35 ASP N N 15 . 1 1 35 35 ASP H H 1 0.7204367185 0.0229379353 . . . . . . . . . . 19072 1 31 . 1 1 36 36 MET N N 15 . 1 1 36 36 MET H H 1 0.6622337772 0.0038874162 . . . . . . . . . . 19072 1 32 . 1 1 37 37 ASN N N 15 . 1 1 37 37 ASN H H 1 0.6920782474 0.0139259022 . . . . . . . . . . 19072 1 33 . 1 1 38 38 LEU N N 15 . 1 1 38 38 LEU H H 1 0.495113697 0.0083421098 . . . . . . . . . . 19072 1 34 . 1 1 40 40 GLY N N 15 . 1 1 40 40 GLY H H 1 0.4317097477 0.0172397483 . . . . . . . . . . 19072 1 35 . 1 1 41 41 LYS N N 15 . 1 1 41 41 LYS H H 1 0.5674050168 0.0176488943 . . . . . . . . . . 19072 1 36 . 1 1 42 42 TRP N N 15 . 1 1 42 42 TRP H H 1 0.5218811588 0.0330312844 . . . . . . . . . . 19072 1 37 . 1 1 43 43 LYS N N 15 . 1 1 43 43 LYS H H 1 0.7445366721 0.0475527137 . . . . . . . . . . 19072 1 38 . 1 1 45 45 LYS N N 15 . 1 1 45 45 LYS H H 1 0.6934402392 0.0588269312 . . . . . . . . . . 19072 1 39 . 1 1 46 46 MET N N 15 . 1 1 46 46 MET H H 1 0.6751534635 0.0497292633 . . . . . . . . . . 19072 1 40 . 1 1 47 47 ILE N N 15 . 1 1 47 47 ILE H H 1 0.6779784483 0.0365602863 . . . . . . . . . . 19072 1 41 . 1 1 48 48 GLY N N 15 . 1 1 48 48 GLY H H 1 0.656300065 0.0121579259 . . . . . . . . . . 19072 1 42 . 1 1 49 49 GLY N N 15 . 1 1 49 49 GLY H H 1 0.4398318449 0.0104870275 . . . . . . . . . . 19072 1 43 . 1 1 50 50 ILE N N 15 . 1 1 50 50 ILE H H 1 0.3465391361 0.0057596081 . . . . . . . . . . 19072 1 44 . 1 1 51 51 GLY N N 15 . 1 1 51 51 GLY H H 1 0.3753586787 0.0103470269 . . . . . . . . . . 19072 1 45 . 1 1 52 52 GLY N N 15 . 1 1 52 52 GLY H H 1 0.4067978281 0.0068111999 . . . . . . . . . . 19072 1 46 . 1 1 53 53 PHE N N 15 . 1 1 53 53 PHE H H 1 0.4945914928 0.0052799197 . . . . . . . . . . 19072 1 47 . 1 1 54 54 ILE N N 15 . 1 1 54 54 ILE H H 1 0.6558593822 0.0276066057 . . . . . . . . . . 19072 1 48 . 1 1 55 55 LYS N N 15 . 1 1 55 55 LYS H H 1 0.6872261067 0.0283487318 . . . . . . . . . . 19072 1 49 . 1 1 56 56 VAL N N 15 . 1 1 56 56 VAL H H 1 0.6939405534 0.0365693125 . . . . . . . . . . 19072 1 50 . 1 1 57 57 LYS N N 15 . 1 1 57 57 LYS H H 1 0.7420263552 0.0413710482 . . . . . . . . . . 19072 1 51 . 1 1 58 58 GLN N N 15 . 1 1 58 58 GLN H H 1 0.7907355546 0.0821880685 . . . . . . . . . . 19072 1 52 . 1 1 59 59 TYR N N 15 . 1 1 59 59 TYR H H 1 0.821909473 0.0381038033 . . . . . . . . . . 19072 1 53 . 1 1 60 60 ASP N N 15 . 1 1 60 60 ASP H H 1 0.7477518181 0.0300668725 . . . . . . . . . . 19072 1 54 . 1 1 61 61 GLN N N 15 . 1 1 61 61 GLN H H 1 0.7601631411 0.0155025737 . . . . . . . . . . 19072 1 55 . 1 1 62 62 ILE N N 15 . 1 1 62 62 ILE H H 1 0.8155161215 0.021913494 . . . . . . . . . . 19072 1 56 . 1 1 63 63 ILE N N 15 . 1 1 63 63 ILE H H 1 0.7533097688 0.0227634228 . . . . . . . . . . 19072 1 57 . 1 1 64 64 ILE N N 15 . 1 1 64 64 ILE H H 1 0.7764801841 0.0677851247 . . . . . . . . . . 19072 1 58 . 1 1 65 65 GLU N N 15 . 1 1 65 65 GLU H H 1 0.7223859369 0.0601267146 . . . . . . . . . . 19072 1 59 . 1 1 66 66 ILE N N 15 . 1 1 66 66 ILE H H 1 0.7736120617 0.0337322955 . . . . . . . . . . 19072 1 60 . 1 1 67 67 ALA N N 15 . 1 1 67 67 ALA H H 1 0.7308508948 0.0209603964 . . . . . . . . . . 19072 1 61 . 1 1 68 68 GLY N N 15 . 1 1 68 68 GLY H H 1 0.7887950324 0.007117261 . . . . . . . . . . 19072 1 62 . 1 1 70 70 LYS N N 15 . 1 1 70 70 LYS H H 1 0.7112822229 0.0135102465 . . . . . . . . . . 19072 1 63 . 1 1 71 71 ALA N N 15 . 1 1 71 71 ALA H H 1 0.7457087227 0.00811813 . . . . . . . . . . 19072 1 64 . 1 1 72 72 ILE N N 15 . 1 1 72 72 ILE H H 1 0.7058461567 0.0350420301 . . . . . . . . . . 19072 1 65 . 1 1 73 73 GLY N N 15 . 1 1 73 73 GLY H H 1 0.7970586627 0.0365410571 . . . . . . . . . . 19072 1 66 . 1 1 74 74 THR N N 15 . 1 1 74 74 THR H H 1 0.7917504955 0.0439076514 . . . . . . . . . . 19072 1 67 . 1 1 75 75 VAL N N 15 . 1 1 75 75 VAL H H 1 0.8368584917 0.0273962055 . . . . . . . . . . 19072 1 68 . 1 1 76 76 LEU N N 15 . 1 1 76 76 LEU H H 1 0.7866988463 0.0261920475 . . . . . . . . . . 19072 1 69 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.845907695 0.0801924381 . . . . . . . . . . 19072 1 70 . 1 1 78 78 GLY N N 15 . 1 1 78 78 GLY H H 1 0.7989946969 0.0991535318 . . . . . . . . . . 19072 1 71 . 1 1 80 80 THR N N 15 . 1 1 80 80 THR H H 1 0.2850376664 0.0099123324 . . . . . . . . . . 19072 1 72 . 1 1 82 82 VAL N N 15 . 1 1 82 82 VAL H H 1 0.7550214211 0.0372914549 . . . . . . . . . . 19072 1 73 . 1 1 83 83 ASN N N 15 . 1 1 83 83 ASN H H 1 0.7697497158 0.016343213 . . . . . . . . . . 19072 1 74 . 1 1 84 84 ILE N N 15 . 1 1 84 84 ILE H H 1 0.8284589792 0.1016385036 . . . . . . . . . . 19072 1 75 . 1 1 85 85 ILE N N 15 . 1 1 85 85 ILE H H 1 0.8550758263 0.057254121 . . . . . . . . . . 19072 1 76 . 1 1 86 86 GLY N N 15 . 1 1 86 86 GLY H H 1 0.7885584307 0.0533707488 . . . . . . . . . . 19072 1 77 . 1 1 87 87 ARG N N 15 . 1 1 87 87 ARG H H 1 0.8175498658 0.0245385254 . . . . . . . . . . 19072 1 78 . 1 1 88 88 ASN N N 15 . 1 1 88 88 ASN H H 1 0.8195888195 0.0220357206 . . . . . . . . . . 19072 1 79 . 1 1 89 89 LEU N N 15 . 1 1 89 89 LEU H H 1 0.7864100947 0.0131834604 . . . . . . . . . . 19072 1 80 . 1 1 90 90 LEU N N 15 . 1 1 90 90 LEU H H 1 0.8146867551 0.0335812467 . . . . . . . . . . 19072 1 81 . 1 1 91 91 THR N N 15 . 1 1 91 91 THR H H 1 0.8045104024 0.0201300065 . . . . . . . . . . 19072 1 82 . 1 1 92 92 GLN N N 15 . 1 1 92 92 GLN H H 1 0.7829160631 0.0078748715 . . . . . . . . . . 19072 1 83 . 1 1 93 93 ILE N N 15 . 1 1 93 93 ILE H H 1 0.8114909622 0.0135115415 . . . . . . . . . . 19072 1 84 . 1 1 94 94 GLY N N 15 . 1 1 94 94 GLY H H 1 0.8940360857 0.0176139495 . . . . . . . . . . 19072 1 85 . 1 1 95 95 ALA N N 15 . 1 1 95 95 ALA H H 1 0.8090079008 0.0092717867 . . . . . . . . . . 19072 1 86 . 1 1 96 96 THR N N 15 . 1 1 96 96 THR H H 1 0.7705933115 0.0294223308 . . . . . . . . . . 19072 1 87 . 1 1 97 97 LEU N N 15 . 1 1 97 97 LEU H H 1 0.8155161215 0.021913494 . . . . . . . . . . 19072 1 88 . 1 1 98 98 ASN N N 15 . 1 1 98 98 ASN H H 1 0.8715312067 0.059331825 . . . . . . . . . . 19072 1 89 . 1 1 99 99 PHE N N 15 . 1 1 99 99 PHE H H 1 0.7980319143 0.0266214581 . . . . . . . . . . 19072 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 19072 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 6 '1H-15N heteronuclear T1' . . . 19072 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 GLN N N 15 0.9505225538 0.0201054696 . . . . . 19072 1 2 . 1 1 3 3 ILE N N 15 0.8541628617 0.043005433 . . . . . 19072 1 3 . 1 1 4 4 THR N N 15 0.8152867469 0.0488763741 . . . . . 19072 1 4 . 1 1 6 6 TRP N N 15 0.8957315581 0.0356854288 . . . . . 19072 1 5 . 1 1 7 7 LYS N N 15 0.8266974694 0.0142431728 . . . . . 19072 1 6 . 1 1 8 8 ARG N N 15 0.9360638222 0.0298575852 . . . . . 19072 1 7 . 1 1 10 10 LEU N N 15 0.6949628499 0.0246316296 . . . . . 19072 1 8 . 1 1 12 12 THR N N 15 0.8182988871 0.026466708 . . . . . 19072 1 9 . 1 1 13 13 ILE N N 15 0.9041806567 0.0451737765 . . . . . 19072 1 10 . 1 1 14 14 LYS N N 15 0.9183295201 0.0463891179 . . . . . 19072 1 11 . 1 1 15 15 VAL N N 15 0.8755434881 0.0357346198 . . . . . 19072 1 12 . 1 1 16 16 GLY N N 15 0.9597998346 0.0315381818 . . . . . 19072 1 13 . 1 1 17 17 GLY N N 15 0.9465588538 0.0286026186 . . . . . 19072 1 14 . 1 1 18 18 GLN N N 15 0.977359817 0.0200446904 . . . . . 19072 1 15 . 1 1 19 19 LEU N N 15 0.8802381316 0.0232229927 . . . . . 19072 1 16 . 1 1 20 20 LYS N N 15 0.8525994954 0.0405043919 . . . . . 19072 1 17 . 1 1 21 21 GLU N N 15 0.8845838678 0.0243386336 . . . . . 19072 1 18 . 1 1 22 22 ALA N N 15 0.8381260715 0.0295986795 . . . . . 19072 1 19 . 1 1 23 23 LEU N N 15 0.8435878455 0.0579188292 . . . . . 19072 1 20 . 1 1 25 25 ASN N N 15 0.6673766568 0.0532295054 . . . . . 19072 1 21 . 1 1 26 26 THR N N 15 0.7968534339 0.0650764816 . . . . . 19072 1 22 . 1 1 27 27 GLY N N 15 0.9145897181 0.0409208054 . . . . . 19072 1 23 . 1 1 28 28 ALA N N 15 0.830557456 0.0237461292 . . . . . 19072 1 24 . 1 1 29 29 ASP N N 15 0.7855984327 0.0318283452 . . . . . 19072 1 25 . 1 1 30 30 ASP N N 15 0.8266974694 0.0146328022 . . . . . 19072 1 26 . 1 1 31 31 THR N N 15 0.859511775 0.0318649423 . . . . . 19072 1 27 . 1 1 32 32 VAL N N 15 0.8102864584 0.0408812367 . . . . . 19072 1 28 . 1 1 33 33 ILE N N 15 0.8401595293 0.0476144105 . . . . . 19072 1 29 . 1 1 34 34 GLU N N 15 0.7538369937 0.0327674713 . . . . . 19072 1 30 . 1 1 35 35 ASP N N 15 0.7699660238 0.0278786501 . . . . . 19072 1 31 . 1 1 36 36 MET N N 15 0.8532300833 0.029351332 . . . . . 19072 1 32 . 1 1 37 37 ASN N N 15 1.0330227079 0.0224758119 . . . . . 19072 1 33 . 1 1 38 38 LEU N N 15 0.7958490653 0.0186457056 . . . . . 19072 1 34 . 1 1 40 40 GLY N N 15 0.8815932211 0.0115036501 . . . . . 19072 1 35 . 1 1 41 41 LYS N N 15 0.8407781004 0.0109484551 . . . . . 19072 1 36 . 1 1 42 42 TRP N N 15 0.8137367067 0.0172074151 . . . . . 19072 1 37 . 1 1 43 43 LYS N N 15 0.8039828435 0.0374522942 . . . . . 19072 1 38 . 1 1 45 45 LYS N N 15 1.0258903456 0.0199610654 . . . . . 19072 1 39 . 1 1 46 46 MET N N 15 0.8445150403 0.0246154169 . . . . . 19072 1 40 . 1 1 47 47 ILE N N 15 0.8616923465 0.0378030772 . . . . . 19072 1 41 . 1 1 48 48 GLY N N 15 0.9004958511 0.0218891616 . . . . . 19072 1 42 . 1 1 49 49 GLY N N 15 0.9436215802 0.013544253 . . . . . 19072 1 43 . 1 1 50 50 ILE N N 15 1.160503394 0.0098299211 . . . . . 19072 1 44 . 1 1 51 51 GLY N N 15 1.186844668 0.0159872687 . . . . . 19072 1 45 . 1 1 52 52 GLY N N 15 1.0653612034 0.0108412965 . . . . . 19072 1 46 . 1 1 53 53 PHE N N 15 0.9178908407 0.0123889375 . . . . . 19072 1 47 . 1 1 54 54 ILE N N 15 0.8813626879 0.0374589173 . . . . . 19072 1 48 . 1 1 55 55 LYS N N 15 0.9159319742 0.0204837864 . . . . . 19072 1 49 . 1 1 56 56 VAL N N 15 0.939138659 0.037310777 . . . . . 19072 1 50 . 1 1 57 57 LYS N N 15 1.0330227079 0.0221363165 . . . . . 19072 1 51 . 1 1 58 58 GLN N N 15 0.8232775552 0.0472438904 . . . . . 19072 1 52 . 1 1 59 59 TYR N N 15 0.6605129751 0.0569621813 . . . . . 19072 1 53 . 1 1 60 60 ASP N N 15 0.69580309 0.0228883239 . . . . . 19072 1 54 . 1 1 61 61 GLN N N 15 0.7317679737 0.0375153326 . . . . . 19072 1 55 . 1 1 62 62 ILE N N 15 0.7889079863 0.0198013927 . . . . . 19072 1 56 . 1 1 63 63 ILE N N 15 0.7359198102 0.0310707335 . . . . . 19072 1 57 . 1 1 64 64 ILE N N 15 0.9626521308 0.0396498916 . . . . . 19072 1 58 . 1 1 65 65 GLU N N 15 0.9374019722 0.0289466495 . . . . . 19072 1 59 . 1 1 66 66 ILE N N 15 0.7466256252 0.0483466582 . . . . . 19072 1 60 . 1 1 67 67 ALA N N 15 0.9094114503 0.0374733427 . . . . . 19072 1 61 . 1 1 68 68 GLY N N 15 0.8916297326 0.0250160113 . . . . . 19072 1 62 . 1 1 70 70 LYS N N 15 0.846873935 0.0239346772 . . . . . 19072 1 63 . 1 1 71 71 ALA N N 15 0.8543666851 0.0327559868 . . . . . 19072 1 64 . 1 1 72 72 ILE N N 15 0.8407781004 0.0113085436 . . . . . 19072 1 65 . 1 1 73 73 GLY N N 15 0.8386732251 0.0262877388 . . . . . 19072 1 66 . 1 1 74 74 THR N N 15 0.8451197611 0.0263262331 . . . . . 19072 1 67 . 1 1 75 75 VAL N N 15 0.7177151556 0.0474488115 . . . . . 19072 1 68 . 1 1 76 76 LEU N N 15 0.7733567762 0.0539672182 . . . . . 19072 1 69 . 1 1 77 77 VAL N N 15 0.774706342 0.0449869596 . . . . . 19072 1 70 . 1 1 78 78 GLY N N 15 0.9587651923 0.0265249351 . . . . . 19072 1 71 . 1 1 80 80 THR N N 15 0.8215127481 0.0151257937 . . . . . 19072 1 72 . 1 1 82 82 VAL N N 15 0.913219544 0.0215049526 . . . . . 19072 1 73 . 1 1 83 83 ASN N N 15 0.7919732356 0.0268195537 . . . . . 19072 1 74 . 1 1 84 84 ILE N N 15 0.7684203613 0.0433386122 . . . . . 19072 1 75 . 1 1 85 85 ILE N N 15 0.7704685184 0.0516261735 . . . . . 19072 1 76 . 1 1 86 86 GLY N N 15 0.7388294411 0.0762975692 . . . . . 19072 1 77 . 1 1 87 87 ARG N N 15 0.807877689 0.0231132384 . . . . . 19072 1 78 . 1 1 88 88 ASN N N 15 0.8845575964 0.0220425643 . . . . . 19072 1 79 . 1 1 89 89 LEU N N 15 0.8318831709 0.0385665169 . . . . . 19072 1 80 . 1 1 90 90 LEU N N 15 0.977359817 0.0204356416 . . . . . 19072 1 81 . 1 1 91 91 THR N N 15 0.9102464184 0.0328642135 . . . . . 19072 1 82 . 1 1 92 92 GLN N N 15 0.8443850785 0.0307725405 . . . . . 19072 1 83 . 1 1 93 93 ILE N N 15 0.7914339641 0.0379012886 . . . . . 19072 1 84 . 1 1 94 94 GLY N N 15 0.8766230694 0.0295765156 . . . . . 19072 1 85 . 1 1 95 95 ALA N N 15 0.783192286 0.024622335 . . . . . 19072 1 86 . 1 1 96 96 THR N N 15 0.8449763591 0.0516883668 . . . . . 19072 1 87 . 1 1 97 97 LEU N N 15 0.7889079863 0.0206667341 . . . . . 19072 1 88 . 1 1 98 98 ASN N N 15 0.8972108675 0.059772596 . . . . . 19072 1 89 . 1 1 99 99 PHE N N 15 0.8596627053 0.0272522453 . . . . . 19072 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 19072 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 7 '1H-15N heteronuclear T2' . . . 19072 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 GLN N N 15 18.307089242 0.1868483699 . . . . . . . 19072 1 2 . 1 1 3 3 ILE N N 15 17.0830919711 0.4194290932 . . . . . . . 19072 1 3 . 1 1 4 4 THR N N 15 19.2986876489 0.5683885939 . . . . . . . 19072 1 4 . 1 1 6 6 TRP N N 15 19.8161843827 0.4019388762 . . . . . . . 19072 1 5 . 1 1 7 7 LYS N N 15 18.8065713377 0.1589710679 . . . . . . . 19072 1 6 . 1 1 8 8 ARG N N 15 15.9355514682 0.2932887827 . . . . . . . 19072 1 7 . 1 1 10 10 LEU N N 15 18.523016279 0.3162178896 . . . . . . . 19072 1 8 . 1 1 12 12 THR N N 15 17.7298657115 0.2871016231 . . . . . . . 19072 1 9 . 1 1 13 13 ILE N N 15 17.5942105964 0.45662819 . . . . . . . 19072 1 10 . 1 1 14 14 LYS N N 15 19.773051842 0.4501928162 . . . . . . . 19072 1 11 . 1 1 15 15 VAL N N 15 17.2788137623 0.3395443875 . . . . . . . 19072 1 12 . 1 1 16 16 GLY N N 15 18.0035227369 0.3495903323 . . . . . . . 19072 1 13 . 1 1 17 17 GLY N N 15 19.839574636 0.3146332179 . . . . . . . 19072 1 14 . 1 1 18 18 GLN N N 15 17.1433380785 0.1976119985 . . . . . . . 19072 1 15 . 1 1 19 19 LEU N N 15 14.9661397489 0.2121972312 . . . . . . . 19072 1 16 . 1 1 20 20 LYS N N 15 16.1480958876 0.3949473935 . . . . . . . 19072 1 17 . 1 1 21 21 GLU N N 15 16.6750049146 0.2781928869 . . . . . . . 19072 1 18 . 1 1 22 22 ALA N N 15 17.0084913238 0.313202835 . . . . . . . 19072 1 19 . 1 1 23 23 LEU N N 15 16.4457674547 0.5805893515 . . . . . . . 19072 1 20 . 1 1 25 25 ASN N N 15 19.5527684005 0.7095458191 . . . . . . . 19072 1 21 . 1 1 26 26 THR N N 15 18.3635765909 0.7078775731 . . . . . . . 19072 1 22 . 1 1 27 27 GLY N N 15 20.0468121345 0.4618484994 . . . . . . . 19072 1 23 . 1 1 28 28 ALA N N 15 17.3782321621 0.256688839 . . . . . . . 19072 1 24 . 1 1 29 29 ASP N N 15 16.7739480177 0.3655032607 . . . . . . . 19072 1 25 . 1 1 30 30 ASP N N 15 18.6860153676 0.1602623991 . . . . . . . 19072 1 26 . 1 1 31 31 THR N N 15 16.9223419303 0.3877609421 . . . . . . . 19072 1 27 . 1 1 32 32 VAL N N 15 21.5519655871 0.6057866705 . . . . . . . 19072 1 28 . 1 1 33 33 ILE N N 15 18.1428825186 0.5805858341 . . . . . . . 19072 1 29 . 1 1 34 34 GLU N N 15 17.9380844812 0.4172617951 . . . . . . . 19072 1 30 . 1 1 35 35 ASP N N 15 18.4779101582 0.3250854404 . . . . . . . 19072 1 31 . 1 1 36 36 MET N N 15 16.9668888767 0.3193466883 . . . . . . . 19072 1 32 . 1 1 37 37 ASN N N 15 16.0056557651 0.2026390306 . . . . . . . 19072 1 33 . 1 1 38 38 LEU N N 15 11.818430804 0.1387816792 . . . . . . . 19072 1 34 . 1 1 40 40 GLY N N 15 12.0871397985 0.1071412036 . . . . . . . 19072 1 35 . 1 1 41 41 LYS N N 15 13.3554420931 0.0990195231 . . . . . . . 19072 1 36 . 1 1 42 42 TRP N N 15 14.812460491 0.1852703117 . . . . . . . 19072 1 37 . 1 1 43 43 LYS N N 15 17.4070584961 0.4701878256 . . . . . . . 19072 1 38 . 1 1 45 45 LYS N N 15 15.183179711 0.1867350217 . . . . . . . 19072 1 39 . 1 1 46 46 MET N N 15 14.0073675731 0.1974887175 . . . . . . . 19072 1 40 . 1 1 47 47 ILE N N 15 16.1536792293 0.428524416 . . . . . . . 19072 1 41 . 1 1 48 48 GLY N N 15 14.5184071188 0.2136675263 . . . . . . . 19072 1 42 . 1 1 49 49 GLY N N 15 11.5110482883 0.1046998065 . . . . . . . 19072 1 43 . 1 1 50 50 ILE N N 15 10.7085415538 0.0728723733 . . . . . . . 19072 1 44 . 1 1 51 51 GLY N N 15 12.3774353135 0.1203554293 . . . . . . . 19072 1 45 . 1 1 52 52 GLY N N 15 10.669710988 0.078321014 . . . . . . . 19072 1 46 . 1 1 53 53 PHE N N 15 11.5106449671 0.095121545 . . . . . . . 19072 1 47 . 1 1 54 54 ILE N N 15 17.9952293356 0.3669888102 . . . . . . . 19072 1 48 . 1 1 55 55 LYS N N 15 14.4722748138 0.1887430091 . . . . . . . 19072 1 49 . 1 1 56 56 VAL N N 15 16.262843879 0.3552768647 . . . . . . . 19072 1 50 . 1 1 57 57 LYS N N 15 15.7877461281 0.1899112421 . . . . . . . 19072 1 51 . 1 1 58 58 GLN N N 15 16.9788798371 0.4668257954 . . . . . . . 19072 1 52 . 1 1 59 59 TYR N N 15 18.3668266736 0.7376494909 . . . . . . . 19072 1 53 . 1 1 60 60 ASP N N 15 17.7190798102 0.2506246058 . . . . . . . 19072 1 54 . 1 1 61 61 GLN N N 15 17.6392142409 0.3971633854 . . . . . . . 19072 1 55 . 1 1 62 62 ILE N N 15 20.3614034421 0.2725786635 . . . . . . . 19072 1 56 . 1 1 63 63 ILE N N 15 15.8009840365 0.3526018932 . . . . . . . 19072 1 57 . 1 1 64 64 ILE N N 15 18.755943045 0.4348595264 . . . . . . . 19072 1 58 . 1 1 65 65 GLU N N 15 15.9413644523 0.3417978366 . . . . . . . 19072 1 59 . 1 1 66 66 ILE N N 15 15.6175490863 0.4617616497 . . . . . . . 19072 1 60 . 1 1 67 67 ALA N N 15 17.0687193258 0.3557167398 . . . . . . . 19072 1 61 . 1 1 68 68 GLY N N 15 15.8133255473 0.2564059773 . . . . . . . 19072 1 62 . 1 1 70 70 LYS N N 15 15.697317574 0.2320478818 . . . . . . . 19072 1 63 . 1 1 71 71 ALA N N 15 16.0885881199 0.3810552954 . . . . . . . 19072 1 64 . 1 1 72 72 ILE N N 15 13.4168062315 0.0991175795 . . . . . . . 19072 1 65 . 1 1 73 73 GLY N N 15 18.5209990598 0.3425016615 . . . . . . . 19072 1 66 . 1 1 74 74 THR N N 15 18.0484671247 0.2938502579 . . . . . . . 19072 1 67 . 1 1 75 75 VAL N N 15 17.6209807557 0.5116185294 . . . . . . . 19072 1 68 . 1 1 76 76 LEU N N 15 16.2393737791 0.6022989653 . . . . . . . 19072 1 69 . 1 1 77 77 VAL N N 15 16.3375398134 0.5077036785 . . . . . . . 19072 1 70 . 1 1 78 78 GLY N N 15 17.3576495965 0.2306604896 . . . . . . . 19072 1 71 . 1 1 80 80 THR N N 15 13.0755125096 0.1481606037 . . . . . . . 19072 1 72 . 1 1 82 82 VAL N N 15 16.5910264332 0.2112546834 . . . . . . . 19072 1 73 . 1 1 83 83 ASN N N 15 15.8125193385 0.2603224083 . . . . . . . 19072 1 74 . 1 1 84 84 ILE N N 15 17.5616364889 0.528119255 . . . . . . . 19072 1 75 . 1 1 85 85 ILE N N 15 18.6818493513 0.6353016147 . . . . . . . 19072 1 76 . 1 1 86 86 GLY N N 15 17.41418652 0.8772162812 . . . . . . . 19072 1 77 . 1 1 87 87 ARG N N 15 18.4256920273 0.2436915152 . . . . . . . 19072 1 78 . 1 1 88 88 ASN N N 15 18.8830865851 0.2565383313 . . . . . . . 19072 1 79 . 1 1 89 89 LEU N N 15 18.37188824 0.4750961413 . . . . . . . 19072 1 80 . 1 1 90 90 LEU N N 15 17.2284972373 0.1961847619 . . . . . . . 19072 1 81 . 1 1 91 91 THR N N 15 20.0719692327 0.4069062723 . . . . . . . 19072 1 82 . 1 1 92 92 GLN N N 15 17.7651380823 0.3440607334 . . . . . . . 19072 1 83 . 1 1 93 93 ILE N N 15 17.5431216099 0.4595183471 . . . . . . . 19072 1 84 . 1 1 94 94 GLY N N 15 17.471183187 0.3175094838 . . . . . . . 19072 1 85 . 1 1 95 95 ALA N N 15 19.0083864951 0.2972724142 . . . . . . . 19072 1 86 . 1 1 96 96 THR N N 15 17.8317822829 0.5169682697 . . . . . . . 19072 1 87 . 1 1 97 97 LEU N N 15 20.3230448103 0.2583370726 . . . . . . . 19072 1 88 . 1 1 98 98 ASN N N 15 20.1439604923 0.8011473835 . . . . . . . 19072 1 89 . 1 1 99 99 PHE N N 15 18.6811054607 0.2617733556 . . . . . . . 19072 1 stop_ save_