data_26714 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26714 _Entry.Title ; Relaxation and model-free data from human beta-2-microglobulin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-12-05 _Entry.Accession_date 2015-12-05 _Entry.Last_release_date 2015-12-22 _Entry.Original_release_date 2015-12-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Relaxation and model-free data from human beta-2-microglobulin free in solution.' _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 Martin Ballaschk . . . . 26714 2 Barbara Uchanska-Ziegler . . . . 26714 3 Andreas Ziegler . . . . 26714 4 Anne Diehl . . . . 26714 5 Peter Schmieder . . . . 26714 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID heteronucl_NOEs 2 26714 order_parameters 1 26714 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'General relaxation values' 248 26714 'chemical shift anisotropy values' 62 26714 'heteronuclear NOE values' 124 26714 'order parameters' 62 26714 tensors 62 26714 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 . . 2015-12-22 . original BMRB . 26714 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19099 '1H, 13C and 15N chemical shifts of human beta-2-microglobulin in solution' 26714 BMRB 26710 'Relaxation and model-free data from beta-2-microglobulin and the heavy chain of HLA-B*27:05 in complex with the peptide pVIPR' 26714 BMRB 26711 'Relaxation and model-free data from beta-2-microglobulin and the heavy chain of HLA-B*27:05 in complex with the peptide TIS' 26714 BMRB 26712 'Relaxation and model-free data from beta-2-microglobulin and the heavy chain of HLA-B*B*27:09 in complex with the peptide pVIPR' 26714 BMRB 26713 'Relaxation and model-free data from beta-2-microglobulin and the heavy chain of HLA-B*B*27:09 in complex with the peptide TIS' 26714 stop_ save_ ############### # Citations # ############### save_entry_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_1 _Citation.Entry_ID 26714 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s10858-007-9214-2 _Citation.PubMed_ID 18085410 _Citation.Full_citation ; d'Auvergne, E. J. and Gooley, P. R. (2008). Optimisation of NMR dynamic models I. Minimisation algorithms and their performance within the model-free and Brownian rotational diffusion spaces. J. Biomol. NMR, 40(2), 107-119. ; _Citation.Title ; Optimisation of NMR dynamic models I. Minimisation algorithms and their performance within the model-free and Brownian rotational diffusion spaces. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of Biomolecular NMR' _Citation.Journal_volume 40 _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 107 _Citation.Page_last 119 _Citation.Year 2008 _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 Edward d'Auvergne E. J. . . 26714 1 2 Paul Gooley P. R. . . 26714 1 stop_ save_ save_entry_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_2 _Citation.Entry_ID 26714 _Citation.ID 2 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s10858-007-9213-3 _Citation.PubMed_ID 18085411 _Citation.Full_citation ; d'Auvergne, E. J. and Gooley, P. R. (2008). Optimisation of NMR dynamic models II. A new methodology for the dual optimisation of the model-free parameters and the Brownian rotational diffusion tensor. J. Biomol. NMR, 40(2), 121-133. ; _Citation.Title ; Optimisation of NMR dynamic models II. A new methodology for the dual optimisation of the model-free parameters and the Brownian rotational diffusion tensor. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of Biomolecular NMR' _Citation.Journal_volume 40 _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 121 _Citation.Page_last 133 _Citation.Year 2008 _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 Edward d'Auvergne E. J. . . 26714 2 2 Paul Gooley P. R. . . 26714 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26714 _Assembly.ID 1 _Assembly.Name b2m _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 b2m 1 $1lds-hkc_mol1 A . yes native no no . . . 26714 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 26 26 SG . 1 . 1 CYS 81 81 SG . . . . . . . . . . 26714 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1LDS . . X-ray 1.8 . . 26714 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_1lds-hkc_mol1 _Entity.Sf_category entity _Entity.Sf_framecode 1lds-hkc_mol1 _Entity.Entry_ID 26714 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 1lds-hkc_mol1 _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 ; MIQRTPKIQVYSRHPAENGK SNFLNCYVSGFHPSDIEVDL LKNGERIEKVEHSDLSFSKD WSFYLLYYTEFTPTEKDEYA CRVNHVTLSQPKIVKWDRDM ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 0, M 1, I 2, Q ..... 97, R 98, D 99, M ; _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 100 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'beta-2 microglobulin monomer' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 MET . 26714 1 2 1 ILE . 26714 1 3 2 GLN . 26714 1 4 3 ARG . 26714 1 5 4 THR . 26714 1 6 5 PRO . 26714 1 7 6 LYS . 26714 1 8 7 ILE . 26714 1 9 8 GLN . 26714 1 10 9 VAL . 26714 1 11 10 TYR . 26714 1 12 11 SER . 26714 1 13 12 ARG . 26714 1 14 13 HIS . 26714 1 15 14 PRO . 26714 1 16 15 ALA . 26714 1 17 16 GLU . 26714 1 18 17 ASN . 26714 1 19 18 GLY . 26714 1 20 19 LYS . 26714 1 21 20 SER . 26714 1 22 21 ASN . 26714 1 23 22 PHE . 26714 1 24 23 LEU . 26714 1 25 24 ASN . 26714 1 26 25 CYS . 26714 1 27 26 TYR . 26714 1 28 27 VAL . 26714 1 29 28 SER . 26714 1 30 29 GLY . 26714 1 31 30 PHE . 26714 1 32 31 HIS . 26714 1 33 32 PRO . 26714 1 34 33 SER . 26714 1 35 34 ASP . 26714 1 36 35 ILE . 26714 1 37 36 GLU . 26714 1 38 37 VAL . 26714 1 39 38 ASP . 26714 1 40 39 LEU . 26714 1 41 40 LEU . 26714 1 42 41 LYS . 26714 1 43 42 ASN . 26714 1 44 43 GLY . 26714 1 45 44 GLU . 26714 1 46 45 ARG . 26714 1 47 46 ILE . 26714 1 48 47 GLU . 26714 1 49 48 LYS . 26714 1 50 49 VAL . 26714 1 51 50 GLU . 26714 1 52 51 HIS . 26714 1 53 52 SER . 26714 1 54 53 ASP . 26714 1 55 54 LEU . 26714 1 56 55 SER . 26714 1 57 56 PHE . 26714 1 58 57 SER . 26714 1 59 58 LYS . 26714 1 60 59 ASP . 26714 1 61 60 TRP . 26714 1 62 61 SER . 26714 1 63 62 PHE . 26714 1 64 63 TYR . 26714 1 65 64 LEU . 26714 1 66 65 LEU . 26714 1 67 66 TYR . 26714 1 68 67 TYR . 26714 1 69 68 THR . 26714 1 70 69 GLU . 26714 1 71 70 PHE . 26714 1 72 71 THR . 26714 1 73 72 PRO . 26714 1 74 73 THR . 26714 1 75 74 GLU . 26714 1 76 75 LYS . 26714 1 77 76 ASP . 26714 1 78 77 GLU . 26714 1 79 78 TYR . 26714 1 80 79 ALA . 26714 1 81 80 CYS . 26714 1 82 81 ARG . 26714 1 83 82 VAL . 26714 1 84 83 ASN . 26714 1 85 84 HIS . 26714 1 86 85 VAL . 26714 1 87 86 THR . 26714 1 88 87 LEU . 26714 1 89 88 SER . 26714 1 90 89 GLN . 26714 1 91 90 PRO . 26714 1 92 91 LYS . 26714 1 93 92 ILE . 26714 1 94 93 VAL . 26714 1 95 94 LYS . 26714 1 96 95 TRP . 26714 1 97 96 ASP . 26714 1 98 97 ARG . 26714 1 99 98 ASP . 26714 1 100 99 MET . 26714 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 26714 1 . ILE 2 2 26714 1 . GLN 3 3 26714 1 . ARG 4 4 26714 1 . THR 5 5 26714 1 . PRO 6 6 26714 1 . LYS 7 7 26714 1 . ILE 8 8 26714 1 . GLN 9 9 26714 1 . VAL 10 10 26714 1 . TYR 11 11 26714 1 . SER 12 12 26714 1 . ARG 13 13 26714 1 . HIS 14 14 26714 1 . PRO 15 15 26714 1 . ALA 16 16 26714 1 . GLU 17 17 26714 1 . ASN 18 18 26714 1 . GLY 19 19 26714 1 . LYS 20 20 26714 1 . SER 21 21 26714 1 . ASN 22 22 26714 1 . PHE 23 23 26714 1 . LEU 24 24 26714 1 . ASN 25 25 26714 1 . CYS 26 26 26714 1 . TYR 27 27 26714 1 . VAL 28 28 26714 1 . SER 29 29 26714 1 . GLY 30 30 26714 1 . PHE 31 31 26714 1 . HIS 32 32 26714 1 . PRO 33 33 26714 1 . SER 34 34 26714 1 . ASP 35 35 26714 1 . ILE 36 36 26714 1 . GLU 37 37 26714 1 . VAL 38 38 26714 1 . ASP 39 39 26714 1 . LEU 40 40 26714 1 . LEU 41 41 26714 1 . LYS 42 42 26714 1 . ASN 43 43 26714 1 . GLY 44 44 26714 1 . GLU 45 45 26714 1 . ARG 46 46 26714 1 . ILE 47 47 26714 1 . GLU 48 48 26714 1 . LYS 49 49 26714 1 . VAL 50 50 26714 1 . GLU 51 51 26714 1 . HIS 52 52 26714 1 . SER 53 53 26714 1 . ASP 54 54 26714 1 . LEU 55 55 26714 1 . SER 56 56 26714 1 . PHE 57 57 26714 1 . SER 58 58 26714 1 . LYS 59 59 26714 1 . ASP 60 60 26714 1 . TRP 61 61 26714 1 . SER 62 62 26714 1 . PHE 63 63 26714 1 . TYR 64 64 26714 1 . LEU 65 65 26714 1 . LEU 66 66 26714 1 . TYR 67 67 26714 1 . TYR 68 68 26714 1 . THR 69 69 26714 1 . GLU 70 70 26714 1 . PHE 71 71 26714 1 . THR 72 72 26714 1 . PRO 73 73 26714 1 . THR 74 74 26714 1 . GLU 75 75 26714 1 . LYS 76 76 26714 1 . ASP 77 77 26714 1 . GLU 78 78 26714 1 . TYR 79 79 26714 1 . ALA 80 80 26714 1 . CYS 81 81 26714 1 . ARG 82 82 26714 1 . VAL 83 83 26714 1 . ASN 84 84 26714 1 . HIS 85 85 26714 1 . VAL 86 86 26714 1 . THR 87 87 26714 1 . LEU 88 88 26714 1 . SER 89 89 26714 1 . GLN 90 90 26714 1 . PRO 91 91 26714 1 . LYS 92 92 26714 1 . ILE 93 93 26714 1 . VAL 94 94 26714 1 . LYS 95 95 26714 1 . TRP 96 96 26714 1 . ASP 97 97 26714 1 . ARG 98 98 26714 1 . ASP 99 99 26714 1 . MET 100 100 26714 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 26714 _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 $1lds-hkc_mol1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26714 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 26714 _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 $1lds-hkc_mol1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Xa90 . . . . . pHN1 . . . 26714 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26714 _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 1lds-hkc_mol1 [U-15N] . . 1 $1lds-hkc_mol1 . . 0.43 . . mM . . . . 26714 1 2 D2O [U-2H] . . . . . . 10 . . % . . . . 26714 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26714 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 26714 1 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 26714 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 26714 _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' 0.160 . M 26714 1 pH 7.5 . pH 26714 1 pressure 1 . atm 26714 1 temperature 310 . K 26714 1 stop_ save_ ############################ # Computer software used # ############################ save_relax _Software.Sf_category software _Software.Sf_framecode relax _Software.Entry_ID 26714 _Software.ID 1 _Software.Name relax _Software.Version 'repository checkout' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'The relax development team' . http://www.nmr-relax.com 26714 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 26714 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26714 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 600 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number 600 _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 26714 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 750 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number 750 _NMR_spectrometer.Field_strength 750 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 26714 _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 spectrometer_1 Bruker Avance 600 600 600 . . 26714 1 2 spectrometer_2 Bruker Avance 750 750 750 . . 26714 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 26714 _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 '600.133 MHz R1' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26714 1 2 '600.133 MHz R2' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26714 1 3 '600.133 MHz steady-state NOE' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26714 1 4 '750.46 MHz R1' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26714 1 5 '750.46 MHz R2' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26714 1 6 '750.46 MHz steady-state NOE' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26714 1 stop_ save_ ############################### # Chemical shift anisotropy # ############################### save_chem_shift_anisotropy_list_1 _Chem_shift_anisotropy.Sf_category chem_shift_anisotropy _Chem_shift_anisotropy.Sf_framecode chem_shift_anisotropy_list_1 _Chem_shift_anisotropy.Entry_ID 26714 _Chem_shift_anisotropy.ID 1 _Chem_shift_anisotropy.Sample_condition_list_ID 1 _Chem_shift_anisotropy.Sample_condition_list_label $sample_conditions_1 _Chem_shift_anisotropy.Spectrometer_frequency_1H . _Chem_shift_anisotropy.Val_units ppm _Chem_shift_anisotropy.Details . _Chem_shift_anisotropy.Text_data_format . _Chem_shift_anisotropy.Text_data . loop_ _CS_anisotropy_experiment.Experiment_ID _CS_anisotropy_experiment.Experiment_name _CS_anisotropy_experiment.Sample_ID _CS_anisotropy_experiment.Sample_label _CS_anisotropy_experiment.Sample_state _CS_anisotropy_experiment.Entry_ID _CS_anisotropy_experiment.Chem_shift_anisotropy_ID 1 '600.133 MHz R1' 1 $sample_1 . 26714 1 2 '600.133 MHz R2' 1 $sample_1 . 26714 1 3 '600.133 MHz steady-state NOE' 1 $sample_1 . 26714 1 4 '750.46 MHz R1' 1 $sample_1 . 26714 1 5 '750.46 MHz R2' 1 $sample_1 . 26714 1 6 '750.46 MHz steady-state NOE' 1 $sample_1 . 26714 1 stop_ loop_ _CS_anisotropy_software.Software_ID _CS_anisotropy_software.Software_label _CS_anisotropy_software.Method_ID _CS_anisotropy_software.Method_label _CS_anisotropy_software.Entry_ID _CS_anisotropy_software.Chem_shift_anisotropy_ID 1 $relax . . 26714 1 stop_ loop_ _CS_anisotropy.ID _CS_anisotropy.Assembly_atom_ID _CS_anisotropy.Entity_assembly_ID _CS_anisotropy.Entity_ID _CS_anisotropy.Comp_index_ID _CS_anisotropy.Seq_ID _CS_anisotropy.Comp_ID _CS_anisotropy.Atom_ID _CS_anisotropy.Atom_type _CS_anisotropy.Atom_isotope_number _CS_anisotropy.Val _CS_anisotropy.Val_err _CS_anisotropy.Principal_value_sigma_11_val _CS_anisotropy.Principal_value_sigma_22_val _CS_anisotropy.Principal_value_sigma_33_val _CS_anisotropy.Principal_Euler_angle_alpha_val _CS_anisotropy.Principal_Euler_angle_beta_val _CS_anisotropy.Principal_Euler_angle_gamma_val _CS_anisotropy.Bond_length _CS_anisotropy.Resonance_ID _CS_anisotropy.Auth_entity_assembly_ID _CS_anisotropy.Auth_seq_ID _CS_anisotropy.Auth_comp_ID _CS_anisotropy.Auth_atom_ID _CS_anisotropy.Entry_ID _CS_anisotropy.Chem_shift_anisotropy_ID 1 . 1 1 3 3 GLN N N 15 -172.0 . . . . . . . . . . . . . 26714 1 2 . 1 1 4 4 ARG N N 15 -172.0 . . . . . . . . . . . . . 26714 1 3 . 1 1 7 7 LYS N N 15 -172.0 . . . . . . . . . . . . . 26714 1 4 . 1 1 10 10 VAL N N 15 -172.0 . . . . . . . . . . . . . 26714 1 5 . 1 1 11 11 TYR N N 15 -172.0 . . . . . . . . . . . . . 26714 1 6 . 1 1 12 12 SER N N 15 -172.0 . . . . . . . . . . . . . 26714 1 7 . 1 1 14 14 HIS N N 15 -172.0 . . . . . . . . . . . . . 26714 1 8 . 1 1 17 17 GLU N N 15 -172.0 . . . . . . . . . . . . . 26714 1 9 . 1 1 18 18 ASN N N 15 -172.0 . . . . . . . . . . . . . 26714 1 10 . 1 1 19 19 GLY N N 15 -172.0 . . . . . . . . . . . . . 26714 1 11 . 1 1 20 20 LYS N N 15 -172.0 . . . . . . . . . . . . . 26714 1 12 . 1 1 21 21 SER N N 15 -172.0 . . . . . . . . . . . . . 26714 1 13 . 1 1 22 22 ASN N N 15 -172.0 . . . . . . . . . . . . . 26714 1 14 . 1 1 23 23 PHE N N 15 -172.0 . . . . . . . . . . . . . 26714 1 15 . 1 1 25 25 ASN N N 15 -172.0 . . . . . . . . . . . . . 26714 1 16 . 1 1 26 26 CYS N N 15 -172.0 . . . . . . . . . . . . . 26714 1 17 . 1 1 27 27 TYR N N 15 -172.0 . . . . . . . . . . . . . 26714 1 18 . 1 1 28 28 VAL N N 15 -172.0 . . . . . . . . . . . . . 26714 1 19 . 1 1 29 29 SER N N 15 -172.0 . . . . . . . . . . . . . 26714 1 20 . 1 1 30 30 GLY N N 15 -172.0 . . . . . . . . . . . . . 26714 1 21 . 1 1 35 35 ASP N N 15 -172.0 . . . . . . . . . . . . . 26714 1 22 . 1 1 36 36 ILE N N 15 -172.0 . . . . . . . . . . . . . 26714 1 23 . 1 1 40 40 LEU N N 15 -172.0 . . . . . . . . . . . . . 26714 1 24 . 1 1 41 41 LEU N N 15 -172.0 . . . . . . . . . . . . . 26714 1 25 . 1 1 43 43 ASN N N 15 -172.0 . . . . . . . . . . . . . 26714 1 26 . 1 1 44 44 GLY N N 15 -172.0 . . . . . . . . . . . . . 26714 1 27 . 1 1 45 45 GLU N N 15 -172.0 . . . . . . . . . . . . . 26714 1 28 . 1 1 46 46 ARG N N 15 -172.0 . . . . . . . . . . . . . 26714 1 29 . 1 1 47 47 ILE N N 15 -172.0 . . . . . . . . . . . . . 26714 1 30 . 1 1 48 48 GLU N N 15 -172.0 . . . . . . . . . . . . . 26714 1 31 . 1 1 49 49 LYS N N 15 -172.0 . . . . . . . . . . . . . 26714 1 32 . 1 1 50 50 VAL N N 15 -172.0 . . . . . . . . . . . . . 26714 1 33 . 1 1 51 51 GLU N N 15 -172.0 . . . . . . . . . . . . . 26714 1 34 . 1 1 52 52 HIS N N 15 -172.0 . . . . . . . . . . . . . 26714 1 35 . 1 1 53 53 SER N N 15 -172.0 . . . . . . . . . . . . . 26714 1 36 . 1 1 61 61 TRP NE1 N 15 -172.0 . . . . . . . . . . . . . 26714 1 37 . 1 1 65 65 LEU N N 15 -172.0 . . . . . . . . . . . . . 26714 1 38 . 1 1 66 66 LEU N N 15 -172.0 . . . . . . . . . . . . . 26714 1 39 . 1 1 67 67 TYR N N 15 -172.0 . . . . . . . . . . . . . 26714 1 40 . 1 1 68 68 TYR N N 15 -172.0 . . . . . . . . . . . . . 26714 1 41 . 1 1 69 69 THR N N 15 -172.0 . . . . . . . . . . . . . 26714 1 42 . 1 1 70 70 GLU N N 15 -172.0 . . . . . . . . . . . . . 26714 1 43 . 1 1 72 72 THR N N 15 -172.0 . . . . . . . . . . . . . 26714 1 44 . 1 1 74 74 THR N N 15 -172.0 . . . . . . . . . . . . . 26714 1 45 . 1 1 75 75 GLU N N 15 -172.0 . . . . . . . . . . . . . 26714 1 46 . 1 1 76 76 LYS N N 15 -172.0 . . . . . . . . . . . . . 26714 1 47 . 1 1 77 77 ASP N N 15 -172.0 . . . . . . . . . . . . . 26714 1 48 . 1 1 78 78 GLU N N 15 -172.0 . . . . . . . . . . . . . 26714 1 49 . 1 1 79 79 TYR N N 15 -172.0 . . . . . . . . . . . . . 26714 1 50 . 1 1 81 81 CYS N N 15 -172.0 . . . . . . . . . . . . . 26714 1 51 . 1 1 82 82 ARG N N 15 -172.0 . . . . . . . . . . . . . 26714 1 52 . 1 1 83 83 VAL N N 15 -172.0 . . . . . . . . . . . . . 26714 1 53 . 1 1 84 84 ASN N N 15 -172.0 . . . . . . . . . . . . . 26714 1 54 . 1 1 85 85 HIS N N 15 -172.0 . . . . . . . . . . . . . 26714 1 55 . 1 1 87 87 THR N N 15 -172.0 . . . . . . . . . . . . . 26714 1 56 . 1 1 88 88 LEU N N 15 -172.0 . . . . . . . . . . . . . 26714 1 57 . 1 1 93 93 ILE N N 15 -172.0 . . . . . . . . . . . . . 26714 1 58 . 1 1 94 94 VAL N N 15 -172.0 . . . . . . . . . . . . . 26714 1 59 . 1 1 95 95 LYS N N 15 -172.0 . . . . . . . . . . . . . 26714 1 60 . 1 1 96 96 TRP N N 15 -172.0 . . . . . . . . . . . . . 26714 1 61 . 1 1 96 96 TRP NE1 N 15 -172.0 . . . . . . . . . . . . . 26714 1 62 . 1 1 97 97 ASP N N 15 -172.0 . . . . . . . . . . . . . 26714 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_600.133_MHz_heteronuclear_NOE_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode 600.133_MHz_heteronuclear_NOE_1 _Heteronucl_NOE_list.Entry_ID 26714 _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 600.133 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type height _Heteronucl_NOE_list.NOE_ref_val 0 _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 3 '600.133 MHz steady-state NOE' 1 $sample_1 . 26714 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $relax . . 26714 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 3 3 GLN N N 15 . 1 1 3 3 GLN H H 1 0.421732543389 0.0312130000871 . . . . . . . . . . 26714 1 2 . 1 1 4 4 ARG N N 15 . 1 1 4 4 ARG H H 1 0.817667007403 0.0416283381546 . . . . . . . . . . 26714 1 3 . 1 1 7 7 LYS N N 15 . 1 1 7 7 LYS H H 1 0.821968413082 0.0284492917411 . . . . . . . . . . 26714 1 4 . 1 1 10 10 VAL N N 15 . 1 1 10 10 VAL H H 1 0.799180742467 0.0253160174091 . . . . . . . . . . 26714 1 5 . 1 1 11 11 TYR N N 15 . 1 1 11 11 TYR H H 1 0.759693198939 0.0196729698775 . . . . . . . . . . 26714 1 6 . 1 1 12 12 SER N N 15 . 1 1 12 12 SER H H 1 0.826238276201 0.0303279986503 . . . . . . . . . . 26714 1 7 . 1 1 14 14 HIS N N 15 . 1 1 14 14 HIS H H 1 0.858287074409 0.0288893954745 . . . . . . . . . . 26714 1 8 . 1 1 17 17 GLU N N 15 . 1 1 17 17 GLU H H 1 0.737983242513 0.0339315717046 . . . . . . . . . . 26714 1 9 . 1 1 18 18 ASN N N 15 . 1 1 18 18 ASN H H 1 0.757085623805 0.0808485869916 . . . . . . . . . . 26714 1 10 . 1 1 19 19 GLY N N 15 . 1 1 19 19 GLY H H 1 0.878779826189 0.0426658564526 . . . . . . . . . . 26714 1 11 . 1 1 20 20 LYS N N 15 . 1 1 20 20 LYS H H 1 0.788278459999 0.0235302792193 . . . . . . . . . . 26714 1 12 . 1 1 21 21 SER N N 15 . 1 1 21 21 SER H H 1 0.832924856043 0.0241143762324 . . . . . . . . . . 26714 1 13 . 1 1 22 22 ASN N N 15 . 1 1 22 22 ASN H H 1 0.778595553886 0.0296521724216 . . . . . . . . . . 26714 1 14 . 1 1 23 23 PHE N N 15 . 1 1 23 23 PHE H H 1 0.844407222944 0.0336273492948 . . . . . . . . . . 26714 1 15 . 1 1 25 25 ASN N N 15 . 1 1 25 25 ASN H H 1 0.61108669615 0.0195305566253 . . . . . . . . . . 26714 1 16 . 1 1 26 26 CYS N N 15 . 1 1 26 26 CYS H H 1 0.804496025751 0.0215290437299 . . . . . . . . . . 26714 1 17 . 1 1 27 27 TYR N N 15 . 1 1 27 27 TYR H H 1 0.823381660735 0.0254134737856 . . . . . . . . . . 26714 1 18 . 1 1 28 28 VAL N N 15 . 1 1 28 28 VAL H H 1 0.81245299205 0.0290588688629 . . . . . . . . . . 26714 1 19 . 1 1 29 29 SER N N 15 . 1 1 29 29 SER H H 1 0.794421831099 0.0278984647311 . . . . . . . . . . 26714 1 20 . 1 1 30 30 GLY N N 15 . 1 1 30 30 GLY H H 1 0.754449855529 0.0507954243188 . . . . . . . . . . 26714 1 21 . 1 1 35 35 ASP N N 15 . 1 1 35 35 ASP H H 1 0.83992817487 0.0221280083748 . . . . . . . . . . 26714 1 22 . 1 1 36 36 ILE N N 15 . 1 1 36 36 ILE H H 1 0.82346610603 0.018611149571 . . . . . . . . . . 26714 1 23 . 1 1 40 40 LEU N N 15 . 1 1 40 40 LEU H H 1 0.79746922103 0.0273251295691 . . . . . . . . . . 26714 1 24 . 1 1 41 41 LEU N N 15 . 1 1 41 41 LEU H H 1 0.804286236876 0.0289297757968 . . . . . . . . . . 26714 1 25 . 1 1 43 43 ASN N N 15 . 1 1 43 43 ASN H H 1 0.65059866114 0.0155074701791 . . . . . . . . . . 26714 1 26 . 1 1 44 44 GLY N N 15 . 1 1 44 44 GLY H H 1 0.766088545635 0.0433209090047 . . . . . . . . . . 26714 1 27 . 1 1 45 45 GLU N N 15 . 1 1 45 45 GLU H H 1 0.805322370688 0.0194913051409 . . . . . . . . . . 26714 1 28 . 1 1 46 46 ARG N N 15 . 1 1 46 46 ARG H H 1 0.752239442732 0.038402255782 . . . . . . . . . . 26714 1 29 . 1 1 47 47 ILE N N 15 . 1 1 47 47 ILE H H 1 0.815103684891 0.0286721914143 . . . . . . . . . . 26714 1 30 . 1 1 48 48 GLU N N 15 . 1 1 48 48 GLU H H 1 0.855169866063 0.0352870664218 . . . . . . . . . . 26714 1 31 . 1 1 49 49 LYS N N 15 . 1 1 49 49 LYS H H 1 0.662204702835 0.0288107799583 . . . . . . . . . . 26714 1 32 . 1 1 50 50 VAL N N 15 . 1 1 50 50 VAL H H 1 0.767928025772 0.0226924018339 . . . . . . . . . . 26714 1 33 . 1 1 51 51 GLU N N 15 . 1 1 51 51 GLU H H 1 0.625050537156 0.0181531533027 . . . . . . . . . . 26714 1 34 . 1 1 52 52 HIS N N 15 . 1 1 52 52 HIS H H 1 0.79331426788 0.0226887636392 . . . . . . . . . . 26714 1 35 . 1 1 53 53 SER N N 15 . 1 1 53 53 SER H H 1 0.805245743014 0.0252781782447 . . . . . . . . . . 26714 1 36 . 1 1 61 61 TRP NE1 N 15 . 1 1 61 61 TRP HE1 H 1 0.727497872023 0.11185766622 . . . . . . . . . . 26714 1 37 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.814619009569 0.0232581628356 . . . . . . . . . . 26714 1 38 . 1 1 66 66 LEU N N 15 . 1 1 66 66 LEU H H 1 0.675146061542 0.0234333046342 . . . . . . . . . . 26714 1 39 . 1 1 67 67 TYR N N 15 . 1 1 67 67 TYR H H 1 0.838370930739 0.0245577987944 . . . . . . . . . . 26714 1 40 . 1 1 68 68 TYR N N 15 . 1 1 68 68 TYR H H 1 0.767153690076 0.0231272993323 . . . . . . . . . . 26714 1 41 . 1 1 69 69 THR N N 15 . 1 1 69 69 THR H H 1 0.809173538054 0.0226230659583 . . . . . . . . . . 26714 1 42 . 1 1 70 70 GLU N N 15 . 1 1 70 70 GLU H H 1 0.805154170968 0.0212578816442 . . . . . . . . . . 26714 1 43 . 1 1 72 72 THR N N 15 . 1 1 72 72 THR H H 1 0.89938941194 0.0390801894908 . . . . . . . . . . 26714 1 44 . 1 1 74 74 THR N N 15 . 1 1 74 74 THR H H 1 0.749100508437 0.0269339761508 . . . . . . . . . . 26714 1 45 . 1 1 75 75 GLU N N 15 . 1 1 75 75 GLU H H 1 0.944574542149 0.291000041766 . . . . . . . . . . 26714 1 46 . 1 1 76 76 LYS N N 15 . 1 1 76 76 LYS H H 1 0.774529625905 0.046859015471 . . . . . . . . . . 26714 1 47 . 1 1 77 77 ASP N N 15 . 1 1 77 77 ASP H H 1 0.760018335514 0.0240238691055 . . . . . . . . . . 26714 1 48 . 1 1 78 78 GLU N N 15 . 1 1 78 78 GLU H H 1 0.788787201123 0.0260974620139 . . . . . . . . . . 26714 1 49 . 1 1 79 79 TYR N N 15 . 1 1 79 79 TYR H H 1 0.748381242778 0.0280024465188 . . . . . . . . . . 26714 1 50 . 1 1 81 81 CYS N N 15 . 1 1 81 81 CYS H H 1 0.791221496938 0.0237366449081 . . . . . . . . . . 26714 1 51 . 1 1 82 82 ARG N N 15 . 1 1 82 82 ARG H H 1 0.805839881625 0.0221447782889 . . . . . . . . . . 26714 1 52 . 1 1 83 83 VAL N N 15 . 1 1 83 83 VAL H H 1 0.792025590762 0.022140224115 . . . . . . . . . . 26714 1 53 . 1 1 84 84 ASN N N 15 . 1 1 84 84 ASN H H 1 0.81610248639 0.0223838052587 . . . . . . . . . . 26714 1 54 . 1 1 85 85 HIS N N 15 . 1 1 85 85 HIS H H 1 0.65651165739 0.0160314262222 . . . . . . . . . . 26714 1 55 . 1 1 87 87 THR N N 15 . 1 1 87 87 THR H H 1 0.7818448229 0.0236268946477 . . . . . . . . . . 26714 1 56 . 1 1 88 88 LEU N N 15 . 1 1 88 88 LEU H H 1 0.824801276725 0.0185899567678 . . . . . . . . . . 26714 1 57 . 1 1 93 93 ILE N N 15 . 1 1 93 93 ILE H H 1 0.756354046235 0.0190158606021 . . . . . . . . . . 26714 1 58 . 1 1 94 94 VAL N N 15 . 1 1 94 94 VAL H H 1 0.773905332453 0.0230860297558 . . . . . . . . . . 26714 1 59 . 1 1 95 95 LYS N N 15 . 1 1 95 95 LYS H H 1 0.779808577968 0.0218438517943 . . . . . . . . . . 26714 1 60 . 1 1 96 96 TRP N N 15 . 1 1 96 96 TRP H H 1 0.794036618009 0.0236996183905 . . . . . . . . . . 26714 1 61 . 1 1 96 96 TRP NE1 N 15 . 1 1 96 96 TRP HE1 H 1 0.759521235856 0.0264232261055 . . . . . . . . . . 26714 1 62 . 1 1 97 97 ASP N N 15 . 1 1 97 97 ASP H H 1 0.747636358661 0.0286366109964 . . . . . . . . . . 26714 1 stop_ save_ save_750.46_MHz_heteronuclear_NOE_2 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode 750.46_MHz_heteronuclear_NOE_2 _Heteronucl_NOE_list.Entry_ID 26714 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 750.46 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type height _Heteronucl_NOE_list.NOE_ref_val 0 _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 6 '750.46 MHz steady-state NOE' 1 $sample_1 . 26714 2 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $relax . . 26714 2 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 3 3 GLN N N 15 . 1 1 3 3 GLN H H 1 0.584460595384 0.0508291389218 . . . . . . . . . . 26714 2 2 . 1 1 4 4 ARG N N 15 . 1 1 4 4 ARG H H 1 0.76563696733 0.042505544022 . . . . . . . . . . 26714 2 3 . 1 1 7 7 LYS N N 15 . 1 1 7 7 LYS H H 1 0.864259652075 0.0344582563715 . . . . . . . . . . 26714 2 4 . 1 1 10 10 VAL N N 15 . 1 1 10 10 VAL H H 1 0.82377188722 0.0260029106055 . . . . . . . . . . 26714 2 5 . 1 1 11 11 TYR N N 15 . 1 1 11 11 TYR H H 1 0.859151168042 0.0232595905957 . . . . . . . . . . 26714 2 6 . 1 1 12 12 SER N N 15 . 1 1 12 12 SER H H 1 0.868203135006 0.0278255002506 . . . . . . . . . . 26714 2 7 . 1 1 14 14 HIS N N 15 . 1 1 14 14 HIS H H 1 0.870375080195 0.0245734508248 . . . . . . . . . . 26714 2 8 . 1 1 17 17 GLU N N 15 . 1 1 17 17 GLU H H 1 0.781710547409 0.0288618186708 . . . . . . . . . . 26714 2 9 . 1 1 18 18 ASN N N 15 . 1 1 18 18 ASN H H 1 0.787299702114 0.0500303874283 . . . . . . . . . . 26714 2 10 . 1 1 19 19 GLY N N 15 . 1 1 19 19 GLY H H 1 0.881226436814 0.0338053501656 . . . . . . . . . . 26714 2 11 . 1 1 20 20 LYS N N 15 . 1 1 20 20 LYS H H 1 0.877400637769 0.0222399895378 . . . . . . . . . . 26714 2 12 . 1 1 21 21 SER N N 15 . 1 1 21 21 SER H H 1 0.828318424726 0.0222569776837 . . . . . . . . . . 26714 2 13 . 1 1 22 22 ASN N N 15 . 1 1 22 22 ASN H H 1 0.857331320897 0.0277249907362 . . . . . . . . . . 26714 2 14 . 1 1 23 23 PHE N N 15 . 1 1 23 23 PHE H H 1 0.813176575783 0.0324078124701 . . . . . . . . . . 26714 2 15 . 1 1 25 25 ASN N N 15 . 1 1 25 25 ASN H H 1 0.752874619152 0.0207356686597 . . . . . . . . . . 26714 2 16 . 1 1 26 26 CYS N N 15 . 1 1 26 26 CYS H H 1 0.87310852869 0.0241687453079 . . . . . . . . . . 26714 2 17 . 1 1 27 27 TYR N N 15 . 1 1 27 27 TYR H H 1 0.836181477151 0.0277322063762 . . . . . . . . . . 26714 2 18 . 1 1 28 28 VAL N N 15 . 1 1 28 28 VAL H H 1 0.858329900383 0.038646642124 . . . . . . . . . . 26714 2 19 . 1 1 29 29 SER N N 15 . 1 1 29 29 SER H H 1 0.838035000548 0.0323262487378 . . . . . . . . . . 26714 2 20 . 1 1 30 30 GLY N N 15 . 1 1 30 30 GLY H H 1 0.868379153421 0.0650122575585 . . . . . . . . . . 26714 2 21 . 1 1 35 35 ASP N N 15 . 1 1 35 35 ASP H H 1 0.852122113223 0.026735898985 . . . . . . . . . . 26714 2 22 . 1 1 36 36 ILE N N 15 . 1 1 36 36 ILE H H 1 0.871499548162 0.0215214202514 . . . . . . . . . . 26714 2 23 . 1 1 40 40 LEU N N 15 . 1 1 40 40 LEU H H 1 0.811144013325 0.025126043461 . . . . . . . . . . 26714 2 24 . 1 1 41 41 LEU N N 15 . 1 1 41 41 LEU H H 1 0.853073692927 0.0258500530456 . . . . . . . . . . 26714 2 25 . 1 1 43 43 ASN N N 15 . 1 1 43 43 ASN H H 1 0.741619077069 0.0176547686599 . . . . . . . . . . 26714 2 26 . 1 1 44 44 GLY N N 15 . 1 1 44 44 GLY H H 1 0.904465499025 0.0370045033461 . . . . . . . . . . 26714 2 27 . 1 1 45 45 GLU N N 15 . 1 1 45 45 GLU H H 1 0.846249577909 0.0187057479464 . . . . . . . . . . 26714 2 28 . 1 1 46 46 ARG N N 15 . 1 1 46 46 ARG H H 1 0.827835152344 0.0348977595898 . . . . . . . . . . 26714 2 29 . 1 1 47 47 ILE N N 15 . 1 1 47 47 ILE H H 1 0.826531326716 0.0273412582544 . . . . . . . . . . 26714 2 30 . 1 1 48 48 GLU N N 15 . 1 1 48 48 GLU H H 1 0.813666411968 0.0298241208926 . . . . . . . . . . 26714 2 31 . 1 1 49 49 LYS N N 15 . 1 1 49 49 LYS H H 1 0.726415903516 0.0293411068458 . . . . . . . . . . 26714 2 32 . 1 1 50 50 VAL N N 15 . 1 1 50 50 VAL H H 1 0.567388051986 0.0208029301388 . . . . . . . . . . 26714 2 33 . 1 1 51 51 GLU N N 15 . 1 1 51 51 GLU H H 1 0.753472648183 0.0196200070768 . . . . . . . . . . 26714 2 34 . 1 1 52 52 HIS N N 15 . 1 1 52 52 HIS H H 1 0.862279149077 0.024769075213 . . . . . . . . . . 26714 2 35 . 1 1 53 53 SER N N 15 . 1 1 53 53 SER H H 1 0.86021396826 0.0279857090846 . . . . . . . . . . 26714 2 36 . 1 1 61 61 TRP NE1 N 15 . 1 1 61 61 TRP HE1 H 1 -0.10168311921 0.51170146555 . . . . . . . . . . 26714 2 37 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.875778793933 0.0280245053018 . . . . . . . . . . 26714 2 38 . 1 1 66 66 LEU N N 15 . 1 1 66 66 LEU H H 1 0.793181332776 0.0294405170371 . . . . . . . . . . 26714 2 39 . 1 1 67 67 TYR N N 15 . 1 1 67 67 TYR H H 1 0.841571558372 0.0257728157622 . . . . . . . . . . 26714 2 40 . 1 1 68 68 TYR N N 15 . 1 1 68 68 TYR H H 1 0.828932815478 0.0232772367682 . . . . . . . . . . 26714 2 41 . 1 1 69 69 THR N N 15 . 1 1 69 69 THR H H 1 0.880510496281 0.0220814551523 . . . . . . . . . . 26714 2 42 . 1 1 70 70 GLU N N 15 . 1 1 70 70 GLU H H 1 0.818883113023 0.0220938121531 . . . . . . . . . . 26714 2 43 . 1 1 72 72 THR N N 15 . 1 1 72 72 THR H H 1 0.879131191415 0.0293605158699 . . . . . . . . . . 26714 2 44 . 1 1 74 74 THR N N 15 . 1 1 74 74 THR H H 1 0.838023202113 0.0233785089324 . . . . . . . . . . 26714 2 45 . 1 1 75 75 GLU N N 15 . 1 1 75 75 GLU H H 1 0.83370387915 0.114310191416 . . . . . . . . . . 26714 2 46 . 1 1 76 76 LYS N N 15 . 1 1 76 76 LYS H H 1 0.780938050634 0.0351855017946 . . . . . . . . . . 26714 2 47 . 1 1 77 77 ASP N N 15 . 1 1 77 77 ASP H H 1 0.817865854522 0.0201141550152 . . . . . . . . . . 26714 2 48 . 1 1 78 78 GLU N N 15 . 1 1 78 78 GLU H H 1 0.841343138468 0.0230114886962 . . . . . . . . . . 26714 2 49 . 1 1 79 79 TYR N N 15 . 1 1 79 79 TYR H H 1 0.857651498728 0.0257295449618 . . . . . . . . . . 26714 2 50 . 1 1 81 81 CYS N N 15 . 1 1 81 81 CYS H H 1 0.829906047583 0.0224853508321 . . . . . . . . . . 26714 2 51 . 1 1 82 82 ARG N N 15 . 1 1 82 82 ARG H H 1 0.838919584206 0.0238509798217 . . . . . . . . . . 26714 2 52 . 1 1 83 83 VAL N N 15 . 1 1 83 83 VAL H H 1 0.801742736223 0.024523605684 . . . . . . . . . . 26714 2 53 . 1 1 84 84 ASN N N 15 . 1 1 84 84 ASN H H 1 0.862426664474 0.0252492001109 . . . . . . . . . . 26714 2 54 . 1 1 85 85 HIS N N 15 . 1 1 85 85 HIS H H 1 0.780440330781 0.0187941832371 . . . . . . . . . . 26714 2 55 . 1 1 87 87 THR N N 15 . 1 1 87 87 THR H H 1 0.871833103356 0.02810414086 . . . . . . . . . . 26714 2 56 . 1 1 88 88 LEU N N 15 . 1 1 88 88 LEU H H 1 0.885510176664 0.0219955594905 . . . . . . . . . . 26714 2 57 . 1 1 93 93 ILE N N 15 . 1 1 93 93 ILE H H 1 0.779568704388 0.0211124694679 . . . . . . . . . . 26714 2 58 . 1 1 94 94 VAL N N 15 . 1 1 94 94 VAL H H 1 0.857588699313 0.0262975957211 . . . . . . . . . . 26714 2 59 . 1 1 95 95 LYS N N 15 . 1 1 95 95 LYS H H 1 0.841612010209 0.0242674302925 . . . . . . . . . . 26714 2 60 . 1 1 96 96 TRP N N 15 . 1 1 96 96 TRP H H 1 0.810275847836 0.0217340473406 . . . . . . . . . . 26714 2 61 . 1 1 96 96 TRP NE1 N 15 . 1 1 96 96 TRP HE1 H 1 0.845290473596 0.0327020202506 . . . . . . . . . . 26714 2 62 . 1 1 97 97 ASP N N 15 . 1 1 97 97 ASP H H 1 0.801477155407 0.0274193442035 . . . . . . . . . . 26714 2 stop_ save_ ############################ # Auto relaxation values # ############################ save_600.133_MHz_R1_relaxation_1 _Auto_relaxation_list.Sf_category auto_relaxation _Auto_relaxation_list.Sf_framecode 600.133_MHz_R1_relaxation_1 _Auto_relaxation_list.Entry_ID 26714 _Auto_relaxation_list.ID 1 _Auto_relaxation_list.Sample_condition_list_ID 1 _Auto_relaxation_list.Sample_condition_list_label $sample_conditions_1 _Auto_relaxation_list.Temp_calibration_method methanol _Auto_relaxation_list.Temp_control_method 'single fid interleaving' _Auto_relaxation_list.Spectrometer_frequency_1H 600.133 _Auto_relaxation_list.Exact_field_strength 600.133 _Auto_relaxation_list.Common_relaxation_type_name R1 _Auto_relaxation_list.Relaxation_coherence_type Iz _Auto_relaxation_list.Relaxation_val_units s-1 _Auto_relaxation_list.Rex_units . _Auto_relaxation_list.Rex_field_strength . _Auto_relaxation_list.Details . _Auto_relaxation_list.Text_data_format . _Auto_relaxation_list.Text_data . loop_ _Auto_relaxation_experiment.Experiment_ID _Auto_relaxation_experiment.Experiment_name _Auto_relaxation_experiment.Sample_ID _Auto_relaxation_experiment.Sample_label _Auto_relaxation_experiment.Sample_state _Auto_relaxation_experiment.Entry_ID _Auto_relaxation_experiment.Auto_relaxation_list_ID . . 1 $sample_1 . 26714 1 stop_ loop_ _Auto_relaxation.ID _Auto_relaxation.Assembly_ID _Auto_relaxation.Assembly_atom_ID _Auto_relaxation.Entity_assembly_ID _Auto_relaxation.Entity_ID _Auto_relaxation.Comp_index_ID _Auto_relaxation.Seq_ID _Auto_relaxation.Comp_ID _Auto_relaxation.Atom_ID _Auto_relaxation.Atom_type _Auto_relaxation.Atom_isotope_number _Auto_relaxation.Auto_relaxation_val _Auto_relaxation.Auto_relaxation_val_err _Auto_relaxation.Rex_val _Auto_relaxation.Rex_val_err _Auto_relaxation.Resonance_ID _Auto_relaxation.Auth_entity_assembly_ID _Auto_relaxation.Auth_seq_ID _Auto_relaxation.Auth_comp_ID _Auto_relaxation.Auth_atom_ID _Auto_relaxation.Entry_ID _Auto_relaxation.Auto_relaxation_list_ID 1 . . 1 1 3 3 GLN N N 15 1.50366236644 0.0504570592482 . . . . . . . 26714 1 2 . . 1 1 4 4 ARG N N 15 1.86150955863 0.0664004354557 . . . . . . . 26714 1 3 . . 1 1 7 7 LYS N N 15 1.81527796535 0.0454757184778 . . . . . . . 26714 1 4 . . 1 1 10 10 VAL N N 15 1.78247998516 0.035063122071 . . . . . . . 26714 1 5 . . 1 1 11 11 TYR N N 15 1.83443845795 0.0276198431504 . . . . . . . 26714 1 6 . . 1 1 12 12 SER N N 15 1.97013138104 0.0448651086839 . . . . . . . 26714 1 7 . . 1 1 14 14 HIS N N 15 1.90092675857 0.0369182057622 . . . . . . . 26714 1 8 . . 1 1 17 17 GLU N N 15 1.62660287431 0.0434087961755 . . . . . . . 26714 1 9 . . 1 1 18 18 ASN N N 15 1.62482551634 0.120404283894 . . . . . . . 26714 1 10 . . 1 1 19 19 GLY N N 15 1.79299005108 0.0579306001485 . . . . . . . 26714 1 11 . . 1 1 20 20 LYS N N 15 1.88639004898 0.0283261579707 . . . . . . . 26714 1 12 . . 1 1 21 21 SER N N 15 1.64402956291 0.0277218784211 . . . . . . . 26714 1 13 . . 1 1 22 22 ASN N N 15 1.83287114306 0.0407206280488 . . . . . . . 26714 1 14 . . 1 1 23 23 PHE N N 15 1.7584100539 0.0469733423143 . . . . . . . 26714 1 15 . . 1 1 25 25 ASN N N 15 1.52602518908 0.0195184145506 . . . . . . . 26714 1 16 . . 1 1 26 26 CYS N N 15 1.81574924088 0.0324040487036 . . . . . . . 26714 1 17 . . 1 1 27 27 TYR N N 15 1.85736888254 0.0443435238506 . . . . . . . 26714 1 18 . . 1 1 28 28 VAL N N 15 1.88291846265 0.0483455325763 . . . . . . . 26714 1 19 . . 1 1 29 29 SER N N 15 1.92146010212 0.0494565368428 . . . . . . . 26714 1 20 . . 1 1 30 30 GLY N N 15 1.88734158151 0.1188474702 . . . . . . . 26714 1 21 . . 1 1 35 35 ASP N N 15 1.59973342967 0.0267372186342 . . . . . . . 26714 1 22 . . 1 1 36 36 ILE N N 15 1.7324442455 0.0227202345872 . . . . . . . 26714 1 23 . . 1 1 40 40 LEU N N 15 1.76270059241 0.0355314231555 . . . . . . . 26714 1 24 . . 1 1 41 41 LEU N N 15 1.83369190671 0.0405463019341 . . . . . . . 26714 1 25 . . 1 1 43 43 ASN N N 15 1.62531477895 0.0210293842401 . . . . . . . 26714 1 26 . . 1 1 44 44 GLY N N 15 1.90658790871 0.0662795026814 . . . . . . . 26714 1 27 . . 1 1 45 45 GLU N N 15 1.73581961088 0.0221177519715 . . . . . . . 26714 1 28 . . 1 1 46 46 ARG N N 15 1.68582469043 0.0513750238525 . . . . . . . 26714 1 29 . . 1 1 47 47 ILE N N 15 1.8141083129 0.0420340106483 . . . . . . . 26714 1 30 . . 1 1 48 48 GLU N N 15 1.59915425601 0.0367219027547 . . . . . . . 26714 1 31 . . 1 1 49 49 LYS N N 15 1.4472579848 0.0258154225856 . . . . . . . 26714 1 32 . . 1 1 50 50 VAL N N 15 1.05818601276 0.00952584991023 . . . . . . . 26714 1 33 . . 1 1 51 51 GLU N N 15 1.60745747716 0.020582082602 . . . . . . . 26714 1 34 . . 1 1 52 52 HIS N N 15 1.83086811065 0.0287141172104 . . . . . . . 26714 1 35 . . 1 1 53 53 SER N N 15 1.94811759059 0.0427725704285 . . . . . . . 26714 1 36 . . 1 1 61 61 TRP NE1 N 15 1.60042898553 0.0984327764018 . . . . . . . 26714 1 37 . . 1 1 65 65 LEU N N 15 1.90237318387 0.0372370314504 . . . . . . . 26714 1 38 . . 1 1 66 66 LEU N N 15 1.3871558427 0.0176117522252 . . . . . . . 26714 1 39 . . 1 1 67 67 TYR N N 15 1.89836850999 0.0410317651584 . . . . . . . 26714 1 40 . . 1 1 68 68 TYR N N 15 1.87444640707 0.0360190346121 . . . . . . . 26714 1 41 . . 1 1 69 69 THR N N 15 1.88099482366 0.0340568052441 . . . . . . . 26714 1 42 . . 1 1 70 70 GLU N N 15 1.80807893123 0.030233573241 . . . . . . . 26714 1 43 . . 1 1 72 72 THR N N 15 1.76291489084 0.0471260555607 . . . . . . . 26714 1 44 . . 1 1 74 74 THR N N 15 1.65737630641 0.0335100630666 . . . . . . . 26714 1 45 . . 1 1 75 75 GLU N N 15 1.57599450274 0.11897470477 . . . . . . . 26714 1 46 . . 1 1 76 76 LYS N N 15 1.55537490662 0.0444160780202 . . . . . . . 26714 1 47 . . 1 1 77 77 ASP N N 15 1.65997405086 0.0303943508008 . . . . . . . 26714 1 48 . . 1 1 78 78 GLU N N 15 1.75797072222 0.0352613386391 . . . . . . . 26714 1 49 . . 1 1 79 79 TYR N N 15 1.80218650887 0.0399187678551 . . . . . . . 26714 1 50 . . 1 1 81 81 CYS N N 15 1.82156785193 0.0328483277636 . . . . . . . 26714 1 51 . . 1 1 82 82 ARG N N 15 1.87622206827 0.0335295218615 . . . . . . . 26714 1 52 . . 1 1 83 83 VAL N N 15 1.85140975836 0.0360383339474 . . . . . . . 26714 1 53 . . 1 1 84 84 ASN N N 15 1.89545861961 0.0345018145197 . . . . . . . 26714 1 54 . . 1 1 85 85 HIS N N 15 1.46938083496 0.016180040771 . . . . . . . 26714 1 55 . . 1 1 87 87 THR N N 15 1.95379054373 0.0443563931588 . . . . . . . 26714 1 56 . . 1 1 88 88 LEU N N 15 1.91871012853 0.0275162963994 . . . . . . . 26714 1 57 . . 1 1 93 93 ILE N N 15 1.75314024704 0.0243638387707 . . . . . . . 26714 1 58 . . 1 1 94 94 VAL N N 15 1.83395116153 0.0358454091349 . . . . . . . 26714 1 59 . . 1 1 95 95 LYS N N 15 1.83093358818 0.030867377688 . . . . . . . 26714 1 60 . . 1 1 96 96 TRP N N 15 1.81309008865 0.0361566818499 . . . . . . . 26714 1 61 . . 1 1 96 96 TRP NE1 N 15 1.58687658725 0.0359530829328 . . . . . . . 26714 1 62 . . 1 1 97 97 ASP N N 15 1.67562121598 0.036244619878 . . . . . . . 26714 1 stop_ save_ save_600.133_MHz_R2_relaxation_2 _Auto_relaxation_list.Sf_category auto_relaxation _Auto_relaxation_list.Sf_framecode 600.133_MHz_R2_relaxation_2 _Auto_relaxation_list.Entry_ID 26714 _Auto_relaxation_list.ID 2 _Auto_relaxation_list.Sample_condition_list_ID 1 _Auto_relaxation_list.Sample_condition_list_label $sample_conditions_1 _Auto_relaxation_list.Temp_calibration_method methanol _Auto_relaxation_list.Temp_control_method 'single fid interleaving' _Auto_relaxation_list.Spectrometer_frequency_1H 600.133 _Auto_relaxation_list.Exact_field_strength 600.133 _Auto_relaxation_list.Common_relaxation_type_name R2 _Auto_relaxation_list.Relaxation_coherence_type I+ _Auto_relaxation_list.Relaxation_val_units s-1 _Auto_relaxation_list.Rex_units . _Auto_relaxation_list.Rex_field_strength . _Auto_relaxation_list.Details . _Auto_relaxation_list.Text_data_format . _Auto_relaxation_list.Text_data . loop_ _Auto_relaxation_experiment.Experiment_ID _Auto_relaxation_experiment.Experiment_name _Auto_relaxation_experiment.Sample_ID _Auto_relaxation_experiment.Sample_label _Auto_relaxation_experiment.Sample_state _Auto_relaxation_experiment.Entry_ID _Auto_relaxation_experiment.Auto_relaxation_list_ID . . 1 $sample_1 . 26714 2 stop_ loop_ _Auto_relaxation.ID _Auto_relaxation.Assembly_ID _Auto_relaxation.Assembly_atom_ID _Auto_relaxation.Entity_assembly_ID _Auto_relaxation.Entity_ID _Auto_relaxation.Comp_index_ID _Auto_relaxation.Seq_ID _Auto_relaxation.Comp_ID _Auto_relaxation.Atom_ID _Auto_relaxation.Atom_type _Auto_relaxation.Atom_isotope_number _Auto_relaxation.Auto_relaxation_val _Auto_relaxation.Auto_relaxation_val_err _Auto_relaxation.Rex_val _Auto_relaxation.Rex_val_err _Auto_relaxation.Resonance_ID _Auto_relaxation.Auth_entity_assembly_ID _Auto_relaxation.Auth_seq_ID _Auto_relaxation.Auth_comp_ID _Auto_relaxation.Auth_atom_ID _Auto_relaxation.Entry_ID _Auto_relaxation.Auto_relaxation_list_ID 1 . . 1 1 3 3 GLN N N 15 11.8948955371 0.694239221035 . . . . . . . 26714 2 2 . . 1 1 4 4 ARG N N 15 10.2617953047 0.529849966148 . . . . . . . 26714 2 3 . . 1 1 7 7 LYS N N 15 10.111878767 0.356601326741 . . . . . . . 26714 2 4 . . 1 1 10 10 VAL N N 15 9.72631588456 0.265417549892 . . . . . . . 26714 2 5 . . 1 1 11 11 TYR N N 15 10.5694453063 0.260654115848 . . . . . . . 26714 2 6 . . 1 1 12 12 SER N N 15 10.8431169762 0.406899787628 . . . . . . . 26714 2 7 . . 1 1 14 14 HIS N N 15 12.1476309204 0.400409462529 . . . . . . . 26714 2 8 . . 1 1 17 17 GLU N N 15 9.99192218175 0.358773163131 . . . . . . . 26714 2 9 . . 1 1 18 18 ASN N N 15 10.4623997038 0.834324870091 . . . . . . . 26714 2 10 . . 1 1 19 19 GLY N N 15 9.74967225362 0.479338232137 . . . . . . . 26714 2 11 . . 1 1 20 20 LYS N N 15 10.2947987503 0.235084490967 . . . . . . . 26714 2 12 . . 1 1 21 21 SER N N 15 12.5594740595 0.358477958652 . . . . . . . 26714 2 13 . . 1 1 22 22 ASN N N 15 10.8328792472 0.367960432368 . . . . . . . 26714 2 14 . . 1 1 23 23 PHE N N 15 9.70575781512 0.410834620475 . . . . . . . 26714 2 15 . . 1 1 25 25 ASN N N 15 8.57691603189 0.21657106273 . . . . . . . 26714 2 16 . . 1 1 26 26 CYS N N 15 9.80135772607 0.281286224259 . . . . . . . 26714 2 17 . . 1 1 27 27 TYR N N 15 10.5137124501 0.36704195301 . . . . . . . 26714 2 18 . . 1 1 28 28 VAL N N 15 12.519896425 0.494805022144 . . . . . . . 26714 2 19 . . 1 1 29 29 SER N N 15 11.0750331317 0.391533382952 . . . . . . . 26714 2 20 . . 1 1 30 30 GLY N N 15 8.51944075184 0.531835750731 . . . . . . . 26714 2 21 . . 1 1 35 35 ASP N N 15 10.8120800311 0.292780180306 . . . . . . . 26714 2 22 . . 1 1 36 36 ILE N N 15 9.83380031534 0.195453051154 . . . . . . . 26714 2 23 . . 1 1 40 40 LEU N N 15 9.75199618718 0.314193974381 . . . . . . . 26714 2 24 . . 1 1 41 41 LEU N N 15 10.128370334 0.366687206531 . . . . . . . 26714 2 25 . . 1 1 43 43 ASN N N 15 8.26988820334 0.169950464951 . . . . . . . 26714 2 26 . . 1 1 44 44 GLY N N 15 8.59624990877 0.74085684163 . . . . . . . 26714 2 27 . . 1 1 45 45 GLU N N 15 10.7820281223 0.215193609338 . . . . . . . 26714 2 28 . . 1 1 46 46 ARG N N 15 9.51752251335 0.560997962631 . . . . . . . 26714 2 29 . . 1 1 47 47 ILE N N 15 11.0334409194 0.399600239659 . . . . . . . 26714 2 30 . . 1 1 48 48 GLU N N 15 11.4011704124 0.471941381992 . . . . . . . 26714 2 31 . . 1 1 49 49 LYS N N 15 9.04081367268 0.300833481828 . . . . . . . 26714 2 32 . . 1 1 50 50 VAL N N 15 5.50198467225 0.100408733075 . . . . . . . 26714 2 33 . . 1 1 51 51 GLU N N 15 8.40502558377 0.183288041625 . . . . . . . 26714 2 34 . . 1 1 52 52 HIS N N 15 15.073995527 0.41720203531 . . . . . . . 26714 2 35 . . 1 1 53 53 SER N N 15 10.4593009826 0.301732719731 . . . . . . . 26714 2 36 . . 1 1 61 61 TRP NE1 N 15 8.56955662627 0.553550186086 . . . . . . . 26714 2 37 . . 1 1 65 65 LEU N N 15 13.7043055431 0.439714881847 . . . . . . . 26714 2 38 . . 1 1 66 66 LEU N N 15 12.2685456554 0.337112163165 . . . . . . . 26714 2 39 . . 1 1 67 67 TYR N N 15 9.99605399216 0.294767183819 . . . . . . . 26714 2 40 . . 1 1 68 68 TYR N N 15 10.4575612498 0.313506033113 . . . . . . . 26714 2 41 . . 1 1 69 69 THR N N 15 9.85204360544 0.280316602587 . . . . . . . 26714 2 42 . . 1 1 70 70 GLU N N 15 9.76154161157 0.226692868941 . . . . . . . 26714 2 43 . . 1 1 72 72 THR N N 15 10.5032335284 0.435355800984 . . . . . . . 26714 2 44 . . 1 1 74 74 THR N N 15 9.91637862803 0.279135255648 . . . . . . . 26714 2 45 . . 1 1 75 75 GLU N N 15 9.52546139515 1.3293072159 . . . . . . . 26714 2 46 . . 1 1 76 76 LYS N N 15 7.86409262577 0.44581762495 . . . . . . . 26714 2 47 . . 1 1 77 77 ASP N N 15 9.44070353459 0.235970421642 . . . . . . . 26714 2 48 . . 1 1 78 78 GLU N N 15 9.59518416391 0.292522493793 . . . . . . . 26714 2 49 . . 1 1 79 79 TYR N N 15 9.53555843464 0.319819219504 . . . . . . . 26714 2 50 . . 1 1 81 81 CYS N N 15 9.97322386412 0.299407293847 . . . . . . . 26714 2 51 . . 1 1 82 82 ARG N N 15 9.7829565913 0.288812210184 . . . . . . . 26714 2 52 . . 1 1 83 83 VAL N N 15 9.60742914218 0.282856257787 . . . . . . . 26714 2 53 . . 1 1 84 84 ASN N N 15 9.87289582284 0.283291700642 . . . . . . . 26714 2 54 . . 1 1 85 85 HIS N N 15 7.4628517968 0.13318618885 . . . . . . . 26714 2 55 . . 1 1 87 87 THR N N 15 10.2880853068 0.305573674695 . . . . . . . 26714 2 56 . . 1 1 88 88 LEU N N 15 10.2087446257 0.207214976183 . . . . . . . 26714 2 57 . . 1 1 93 93 ILE N N 15 9.05709939973 0.178148741396 . . . . . . . 26714 2 58 . . 1 1 94 94 VAL N N 15 9.34634859538 0.270151953706 . . . . . . . 26714 2 59 . . 1 1 95 95 LYS N N 15 9.6822077131 0.233137039007 . . . . . . . 26714 2 60 . . 1 1 96 96 TRP N N 15 9.8785577952 0.276402674306 . . . . . . . 26714 2 61 . . 1 1 96 96 TRP NE1 N 15 8.97657787259 0.293967396388 . . . . . . . 26714 2 62 . . 1 1 97 97 ASP N N 15 10.4225856721 0.328108746768 . . . . . . . 26714 2 stop_ save_ save_750.46_MHz_R1_relaxation_3 _Auto_relaxation_list.Sf_category auto_relaxation _Auto_relaxation_list.Sf_framecode 750.46_MHz_R1_relaxation_3 _Auto_relaxation_list.Entry_ID 26714 _Auto_relaxation_list.ID 3 _Auto_relaxation_list.Sample_condition_list_ID 1 _Auto_relaxation_list.Sample_condition_list_label $sample_conditions_1 _Auto_relaxation_list.Temp_calibration_method methanol _Auto_relaxation_list.Temp_control_method 'single fid interleaving' _Auto_relaxation_list.Spectrometer_frequency_1H 750.46 _Auto_relaxation_list.Exact_field_strength 750.46 _Auto_relaxation_list.Common_relaxation_type_name R1 _Auto_relaxation_list.Relaxation_coherence_type Iz _Auto_relaxation_list.Relaxation_val_units s-1 _Auto_relaxation_list.Rex_units . _Auto_relaxation_list.Rex_field_strength . _Auto_relaxation_list.Details . _Auto_relaxation_list.Text_data_format . _Auto_relaxation_list.Text_data . loop_ _Auto_relaxation_experiment.Experiment_ID _Auto_relaxation_experiment.Experiment_name _Auto_relaxation_experiment.Sample_ID _Auto_relaxation_experiment.Sample_label _Auto_relaxation_experiment.Sample_state _Auto_relaxation_experiment.Entry_ID _Auto_relaxation_experiment.Auto_relaxation_list_ID . . 1 $sample_1 . 26714 3 stop_ loop_ _Auto_relaxation.ID _Auto_relaxation.Assembly_ID _Auto_relaxation.Assembly_atom_ID _Auto_relaxation.Entity_assembly_ID _Auto_relaxation.Entity_ID _Auto_relaxation.Comp_index_ID _Auto_relaxation.Seq_ID _Auto_relaxation.Comp_ID _Auto_relaxation.Atom_ID _Auto_relaxation.Atom_type _Auto_relaxation.Atom_isotope_number _Auto_relaxation.Auto_relaxation_val _Auto_relaxation.Auto_relaxation_val_err _Auto_relaxation.Rex_val _Auto_relaxation.Rex_val_err _Auto_relaxation.Resonance_ID _Auto_relaxation.Auth_entity_assembly_ID _Auto_relaxation.Auth_seq_ID _Auto_relaxation.Auth_comp_ID _Auto_relaxation.Auth_atom_ID _Auto_relaxation.Entry_ID _Auto_relaxation.Auto_relaxation_list_ID 1 . . 1 1 3 3 GLN N N 15 1.35650851954 0.0556897735327 . . . . . . . 26714 3 2 . . 1 1 4 4 ARG N N 15 1.48176432428 0.0574629794909 . . . . . . . 26714 3 3 . . 1 1 7 7 LYS N N 15 1.46482626264 0.0347328664615 . . . . . . . 26714 3 4 . . 1 1 10 10 VAL N N 15 1.48702018502 0.0264967035092 . . . . . . . 26714 3 5 . . 1 1 11 11 TYR N N 15 1.58471957648 0.0224977928482 . . . . . . . 26714 3 6 . . 1 1 12 12 SER N N 15 1.66143072102 0.0401918768306 . . . . . . . 26714 3 7 . . 1 1 14 14 HIS N N 15 1.58692957827 0.0330992819281 . . . . . . . 26714 3 8 . . 1 1 17 17 GLU N N 15 1.33177858963 0.034840625381 . . . . . . . 26714 3 9 . . 1 1 18 18 ASN N N 15 1.46453791915 0.0633267778193 . . . . . . . 26714 3 10 . . 1 1 19 19 GLY N N 15 1.44583169546 0.0451170297621 . . . . . . . 26714 3 11 . . 1 1 20 20 LYS N N 15 1.58658365406 0.026075241807 . . . . . . . 26714 3 12 . . 1 1 21 21 SER N N 15 1.35753633826 0.0255504532177 . . . . . . . 26714 3 13 . . 1 1 22 22 ASN N N 15 1.52789415408 0.0342918747459 . . . . . . . 26714 3 14 . . 1 1 23 23 PHE N N 15 1.47550259347 0.0404852374335 . . . . . . . 26714 3 15 . . 1 1 25 25 ASN N N 15 1.39458807534 0.0194021785117 . . . . . . . 26714 3 16 . . 1 1 26 26 CYS N N 15 1.44668096973 0.0241767997588 . . . . . . . 26714 3 17 . . 1 1 27 27 TYR N N 15 1.53528844758 0.0309724420019 . . . . . . . 26714 3 18 . . 1 1 28 28 VAL N N 15 1.53961461899 0.0383559072762 . . . . . . . 26714 3 19 . . 1 1 29 29 SER N N 15 1.56159520937 0.0360333071931 . . . . . . . 26714 3 20 . . 1 1 30 30 GLY N N 15 1.51445378255 0.0728659089283 . . . . . . . 26714 3 21 . . 1 1 35 35 ASP N N 15 1.34074136121 0.0204302831519 . . . . . . . 26714 3 22 . . 1 1 36 36 ILE N N 15 1.43300007395 0.0185560081031 . . . . . . . 26714 3 23 . . 1 1 40 40 LEU N N 15 1.42523249278 0.0288953819506 . . . . . . . 26714 3 24 . . 1 1 41 41 LEU N N 15 1.49323787068 0.0317585266099 . . . . . . . 26714 3 25 . . 1 1 43 43 ASN N N 15 1.42145384165 0.0208961492324 . . . . . . . 26714 3 26 . . 1 1 44 44 GLY N N 15 1.67399336092 0.0616414879444 . . . . . . . 26714 3 27 . . 1 1 45 45 GLU N N 15 1.44948516735 0.0183099053365 . . . . . . . 26714 3 28 . . 1 1 46 46 ARG N N 15 1.40445310334 0.0431463872212 . . . . . . . 26714 3 29 . . 1 1 47 47 ILE N N 15 1.44876916734 0.0287237383262 . . . . . . . 26714 3 30 . . 1 1 48 48 GLU N N 15 1.24725799808 0.0340938176402 . . . . . . . 26714 3 31 . . 1 1 49 49 LYS N N 15 1.19754785224 0.0259888126192 . . . . . . . 26714 3 32 . . 1 1 50 50 VAL N N 15 1.01499550713 0.0118086649951 . . . . . . . 26714 3 33 . . 1 1 51 51 GLU N N 15 1.38714164246 0.0166505455481 . . . . . . . 26714 3 34 . . 1 1 52 52 HIS N N 15 1.50766170825 0.0251121025276 . . . . . . . 26714 3 35 . . 1 1 53 53 SER N N 15 1.62166848956 0.0358351734693 . . . . . . . 26714 3 36 . . 1 1 61 61 TRP NE1 N 15 1.41875704982 0.120949646693 . . . . . . . 26714 3 37 . . 1 1 65 65 LEU N N 15 1.52375177051 0.0294300161671 . . . . . . . 26714 3 38 . . 1 1 66 66 LEU N N 15 1.48840573468 0.0318146971024 . . . . . . . 26714 3 39 . . 1 1 67 67 TYR N N 15 1.54928861899 0.034373920392 . . . . . . . 26714 3 40 . . 1 1 68 68 TYR N N 15 1.51577960252 0.0259404445757 . . . . . . . 26714 3 41 . . 1 1 69 69 THR N N 15 1.53629655988 0.024190839464 . . . . . . . 26714 3 42 . . 1 1 70 70 GLU N N 15 1.52858730112 0.0223357266895 . . . . . . . 26714 3 43 . . 1 1 72 72 THR N N 15 1.43467155104 0.039619798328 . . . . . . . 26714 3 44 . . 1 1 74 74 THR N N 15 1.34983555269 0.027676934399 . . . . . . . 26714 3 45 . . 1 1 75 75 GLU N N 15 1.28142157277 0.190469145024 . . . . . . . 26714 3 46 . . 1 1 76 76 LYS N N 15 1.38926081297 0.0501540092057 . . . . . . . 26714 3 47 . . 1 1 77 77 ASP N N 15 1.38297351995 0.0246091004981 . . . . . . . 26714 3 48 . . 1 1 78 78 GLU N N 15 1.48679446824 0.0263472211467 . . . . . . . 26714 3 49 . . 1 1 79 79 TYR N N 15 1.45600028918 0.0303164649471 . . . . . . . 26714 3 50 . . 1 1 81 81 CYS N N 15 1.47864044826 0.0231013454966 . . . . . . . 26714 3 51 . . 1 1 82 82 ARG N N 15 1.57093889846 0.0273583712957 . . . . . . . 26714 3 52 . . 1 1 83 83 VAL N N 15 1.48631273054 0.0261576590863 . . . . . . . 26714 3 53 . . 1 1 84 84 ASN N N 15 1.52749192036 0.0247027179269 . . . . . . . 26714 3 54 . . 1 1 85 85 HIS N N 15 1.27294307061 0.0135522923216 . . . . . . . 26714 3 55 . . 1 1 87 87 THR N N 15 1.60281561685 0.0280293300588 . . . . . . . 26714 3 56 . . 1 1 88 88 LEU N N 15 1.56668989641 0.0215551535501 . . . . . . . 26714 3 57 . . 1 1 93 93 ILE N N 15 1.44815040816 0.018206024407 . . . . . . . 26714 3 58 . . 1 1 94 94 VAL N N 15 1.50315492481 0.0267981553374 . . . . . . . 26714 3 59 . . 1 1 95 95 LYS N N 15 1.50913130088 0.0218672961919 . . . . . . . 26714 3 60 . . 1 1 96 96 TRP N N 15 1.48406197996 0.0234147419996 . . . . . . . 26714 3 61 . . 1 1 96 96 TRP NE1 N 15 1.23648646512 0.0301288942767 . . . . . . . 26714 3 62 . . 1 1 97 97 ASP N N 15 1.37891870576 0.0350633971584 . . . . . . . 26714 3 stop_ save_ save_750.46_MHz_R2_relaxation_4 _Auto_relaxation_list.Sf_category auto_relaxation _Auto_relaxation_list.Sf_framecode 750.46_MHz_R2_relaxation_4 _Auto_relaxation_list.Entry_ID 26714 _Auto_relaxation_list.ID 4 _Auto_relaxation_list.Sample_condition_list_ID 1 _Auto_relaxation_list.Sample_condition_list_label $sample_conditions_1 _Auto_relaxation_list.Temp_calibration_method methanol _Auto_relaxation_list.Temp_control_method 'single fid interleaving' _Auto_relaxation_list.Spectrometer_frequency_1H 750.46 _Auto_relaxation_list.Exact_field_strength 750.46 _Auto_relaxation_list.Common_relaxation_type_name R2 _Auto_relaxation_list.Relaxation_coherence_type I+ _Auto_relaxation_list.Relaxation_val_units s-1 _Auto_relaxation_list.Rex_units . _Auto_relaxation_list.Rex_field_strength . _Auto_relaxation_list.Details . _Auto_relaxation_list.Text_data_format . _Auto_relaxation_list.Text_data . loop_ _Auto_relaxation_experiment.Experiment_ID _Auto_relaxation_experiment.Experiment_name _Auto_relaxation_experiment.Sample_ID _Auto_relaxation_experiment.Sample_label _Auto_relaxation_experiment.Sample_state _Auto_relaxation_experiment.Entry_ID _Auto_relaxation_experiment.Auto_relaxation_list_ID . . 1 $sample_1 . 26714 4 stop_ loop_ _Auto_relaxation.ID _Auto_relaxation.Assembly_ID _Auto_relaxation.Assembly_atom_ID _Auto_relaxation.Entity_assembly_ID _Auto_relaxation.Entity_ID _Auto_relaxation.Comp_index_ID _Auto_relaxation.Seq_ID _Auto_relaxation.Comp_ID _Auto_relaxation.Atom_ID _Auto_relaxation.Atom_type _Auto_relaxation.Atom_isotope_number _Auto_relaxation.Auto_relaxation_val _Auto_relaxation.Auto_relaxation_val_err _Auto_relaxation.Rex_val _Auto_relaxation.Rex_val_err _Auto_relaxation.Resonance_ID _Auto_relaxation.Auth_entity_assembly_ID _Auto_relaxation.Auth_seq_ID _Auto_relaxation.Auth_comp_ID _Auto_relaxation.Auth_atom_ID _Auto_relaxation.Entry_ID _Auto_relaxation.Auto_relaxation_list_ID 1 . . 1 1 3 3 GLN N N 15 12.7785974518 0.553895831524 . . . . . . . 26714 4 2 . . 1 1 4 4 ARG N N 15 10.7385443947 0.451110634753 . . . . . . . 26714 4 3 . . 1 1 7 7 LYS N N 15 10.7530457629 0.388622633106 . . . . . . . 26714 4 4 . . 1 1 10 10 VAL N N 15 10.2658207592 0.283703452453 . . . . . . . 26714 4 5 . . 1 1 11 11 TYR N N 15 11.0057790746 0.261753758813 . . . . . . . 26714 4 6 . . 1 1 12 12 SER N N 15 12.0529650442 0.403066026519 . . . . . . . 26714 4 7 . . 1 1 14 14 HIS N N 15 14.1450192681 0.425291367935 . . . . . . . 26714 4 8 . . 1 1 17 17 GLU N N 15 11.0665866039 0.354982085943 . . . . . . . 26714 4 9 . . 1 1 18 18 ASN N N 15 12.371283217 1.09717746734 . . . . . . . 26714 4 10 . . 1 1 19 19 GLY N N 15 10.8126030527 0.441270440769 . . . . . . . 26714 4 11 . . 1 1 20 20 LYS N N 15 10.6373385833 0.210244584274 . . . . . . . 26714 4 12 . . 1 1 21 21 SER N N 15 13.327533101 0.305113552172 . . . . . . . 26714 4 13 . . 1 1 22 22 ASN N N 15 12.0711172236 0.380492739333 . . . . . . . 26714 4 14 . . 1 1 23 23 PHE N N 15 10.6082943277 0.487134260471 . . . . . . . 26714 4 15 . . 1 1 25 25 ASN N N 15 6.96837324132 0.145307649792 . . . . . . . 26714 4 16 . . 1 1 26 26 CYS N N 15 10.4176117722 0.316631827354 . . . . . . . 26714 4 17 . . 1 1 27 27 TYR N N 15 11.5052289439 0.422428589502 . . . . . . . 26714 4 18 . . 1 1 28 28 VAL N N 15 13.6359607667 0.607170357629 . . . . . . . 26714 4 19 . . 1 1 29 29 SER N N 15 12.4807955676 0.442123786848 . . . . . . . 26714 4 20 . . 1 1 30 30 GLY N N 15 10.2488045985 0.716033678835 . . . . . . . 26714 4 21 . . 1 1 35 35 ASP N N 15 12.1779080689 0.278972912364 . . . . . . . 26714 4 22 . . 1 1 36 36 ILE N N 15 10.574935362 0.221649653775 . . . . . . . 26714 4 23 . . 1 1 40 40 LEU N N 15 10.4394532162 0.325927221786 . . . . . . . 26714 4 24 . . 1 1 41 41 LEU N N 15 11.1260775747 0.359411133563 . . . . . . . 26714 4 25 . . 1 1 43 43 ASN N N 15 9.14966637545 0.206754955734 . . . . . . . 26714 4 26 . . 1 1 44 44 GLY N N 15 10.496610833 0.435564226438 . . . . . . . 26714 4 27 . . 1 1 45 45 GLU N N 15 11.4044780199 0.220824683285 . . . . . . . 26714 4 28 . . 1 1 46 46 ARG N N 15 10.0942381121 0.328193704712 . . . . . . . 26714 4 29 . . 1 1 47 47 ILE N N 15 12.0578508919 0.36845387617 . . . . . . . 26714 4 30 . . 1 1 48 48 GLU N N 15 12.4952983369 0.378119008614 . . . . . . . 26714 4 31 . . 1 1 49 49 LYS N N 15 9.19516596208 0.224672162312 . . . . . . . 26714 4 32 . . 1 1 50 50 VAL N N 15 4.66269586429 0.0739718123439 . . . . . . . 26714 4 33 . . 1 1 51 51 GLU N N 15 8.00585964101 0.147167822044 . . . . . . . 26714 4 34 . . 1 1 52 52 HIS N N 15 16.2418564815 0.444382987184 . . . . . . . 26714 4 35 . . 1 1 53 53 SER N N 15 11.2032549296 0.319220862569 . . . . . . . 26714 4 36 . . 1 1 61 61 TRP NE1 N 15 8.71362418996 1.02720999625 . . . . . . . 26714 4 37 . . 1 1 65 65 LEU N N 15 15.4153450743 0.523554286445 . . . . . . . 26714 4 38 . . 1 1 66 66 LEU N N 15 7.53194307442 0.168482801226 . . . . . . . 26714 4 39 . . 1 1 67 67 TYR N N 15 11.404873684 0.444955361603 . . . . . . . 26714 4 40 . . 1 1 68 68 TYR N N 15 11.5032773829 0.303743162994 . . . . . . . 26714 4 41 . . 1 1 69 69 THR N N 15 10.7436596069 0.262880442119 . . . . . . . 26714 4 42 . . 1 1 70 70 GLU N N 15 10.7184091621 0.238019146087 . . . . . . . 26714 4 43 . . 1 1 72 72 THR N N 15 10.970024562 0.31654049671 . . . . . . . 26714 4 44 . . 1 1 74 74 THR N N 15 10.8324516969 0.308681923242 . . . . . . . 26714 4 45 . . 1 1 75 75 GLU N N 15 10.7505318258 1.7346474952 . . . . . . . 26714 4 46 . . 1 1 76 76 LYS N N 15 8.95765900542 0.358259638456 . . . . . . . 26714 4 47 . . 1 1 77 77 ASP N N 15 10.2668199152 0.210195016967 . . . . . . . 26714 4 48 . . 1 1 78 78 GLU N N 15 10.4736151368 0.277074525107 . . . . . . . 26714 4 49 . . 1 1 79 79 TYR N N 15 9.87997385851 0.313230549495 . . . . . . . 26714 4 50 . . 1 1 81 81 CYS N N 15 10.9458203505 0.295283286864 . . . . . . . 26714 4 51 . . 1 1 82 82 ARG N N 15 10.8379129374 0.337410314898 . . . . . . . 26714 4 52 . . 1 1 83 83 VAL N N 15 10.6388032905 0.346581227182 . . . . . . . 26714 4 53 . . 1 1 84 84 ASN N N 15 10.7853427625 0.273874010065 . . . . . . . 26714 4 54 . . 1 1 85 85 HIS N N 15 6.5874560207 0.104476419141 . . . . . . . 26714 4 55 . . 1 1 87 87 THR N N 15 11.6335556626 0.348232918259 . . . . . . . 26714 4 56 . . 1 1 88 88 LEU N N 15 11.1187793477 0.228947730569 . . . . . . . 26714 4 57 . . 1 1 93 93 ILE N N 15 9.72102671297 0.192924461544 . . . . . . . 26714 4 58 . . 1 1 94 94 VAL N N 15 10.3202197583 0.3047148694 . . . . . . . 26714 4 59 . . 1 1 95 95 LYS N N 15 10.7763148665 0.235776990422 . . . . . . . 26714 4 60 . . 1 1 96 96 TRP N N 15 11.1029394829 0.272855801443 . . . . . . . 26714 4 61 . . 1 1 96 96 TRP NE1 N 15 9.47485478233 0.345799483881 . . . . . . . 26714 4 62 . . 1 1 97 97 ASP N N 15 10.5403496446 0.401804124012 . . . . . . . 26714 4 stop_ save_ ###################### # Order parameters # ###################### save_order_parameter_list_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode order_parameter_list_1 _Order_parameter_list.Entry_ID 26714 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $sample_conditions_1 _Order_parameter_list.Tau_e_val_units s _Order_parameter_list.Tau_f_val_units s _Order_parameter_list.Tau_s_val_units s _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details 'Bond_length_val: 1.02e-10.' _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 1 '600.133 MHz R1' 1 $sample_1 . 26714 1 2 '600.133 MHz R2' 1 $sample_1 . 26714 1 3 '600.133 MHz steady-state NOE' 1 $sample_1 . 26714 1 4 '750.46 MHz R1' 1 $sample_1 . 26714 1 5 '750.46 MHz R2' 1 $sample_1 . 26714 1 6 '750.46 MHz steady-state NOE' 1 $sample_1 . 26714 1 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 1 $relax . . 26714 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 3 3 GLN N N 15 0.495117054839 0.116464491592 . . . . 9.53078172235e-10 3.23185808388e-10 1.44325942283e-37 2.35360731578e-38 . 'S2f, S2, ts, Rex' 0.76185562099 0.0503036076019 0.64752734509 0.120170123688 . . . . . . . . . 26714 1 2 . 1 1 4 4 ARG N N 15 0.935526804967 0.0190265990494 . . . . . . . . . S2 . . . . . . . . . . . . . 26714 1 3 . 1 1 7 7 LYS N N 15 0.908140904102 0.0148231532269 . . . . . . 1.48750065405e-38 7.42843224429e-39 . 'S2, Rex' . . . . . . . . . . . . . 26714 1 4 . 1 1 10 10 VAL N N 15 0.846849564381 0.0277527486418 . . . . 2.49200991678e-09 1.52763673145e-09 . . . 'S2f, S2, ts' 0.919405092491 0.0129191449231 0.936715474223 0.0221387114604 . . . . . . . . . 26714 1 5 . 1 1 11 11 TYR N N 15 0.81997882273 0.0236615568483 . . . . 2.59285983367e-09 8.32886963573e-10 . . . 'S2f, S2, ts' 0.970375854909 0.0116061907388 0.876069815996 0.0176259494498 . . . . . . . . . 26714 1 6 . 1 1 12 12 SER N N 15 0.704583651227 0.0479860045356 6.65831825953e-09 1.86061283587e-09 . . . . 9.1056947919e-39 6.94240877251e-39 . 'S2, te, Rex' . . . . . . . . . . . . . 26714 1 7 . 1 1 14 14 HIS N N 15 . . . . . . . . 4.52354424042e-38 7.03053412537e-39 . Rex . . . . . . . . . . . . . 26714 1 8 . 1 1 17 17 GLU N N 15 0.704664155083 0.0250631879002 . . . . 2.19420173205e-09 5.87423311409e-10 . . . 'S2f, S2, ts' 0.885470785398 0.0164512719966 0.816448700908 0.0191177856743 . . . . . . . . . 26714 1 9 . 1 1 18 18 ASN N N 15 0.870486775785 0.033573981766 . . . . . . 5.22840579128e-38 1.99328976885e-38 . 'S2, Rex' . . . . . . . . . . . . . 26714 1 10 . 1 1 19 19 GLY N N 15 0.929157449705 0.0171765093009 . . . . . . . . . S2 . . . . . . . . . . . . . 26714 1 11 . 1 1 20 20 LYS N N 15 0.934437610144 0.00973457837193 . . . . . . 1.1768998103e-38 4.39823391343e-39 . 'S2, Rex' . . . . . . . . . . . . . 26714 1 12 . 1 1 21 21 SER N N 15 0.808456640358 0.00998601401938 . . . . . . 9.88788548609e-38 5.7132321543e-39 . 'S2, Rex' . . . . . . . . . . . . . 26714 1 13 . 1 1 22 22 ASN N N 15 0.939107278187 0.0145906491871 . . . . . . 2.91876645852e-38 7.30787679114e-39 . 'S2, Rex' . . . . . . . . . . . . . 26714 1 14 . 1 1 23 23 PHE N N 15 0.918031455511 0.0150296952405 . . . . . . . . . S2 . . . . . . . . . . . . . 26714 1 15 . 1 1 25 25 ASN N N 15 0.479242461488 0.0118037920588 . . . . 1.82895457821e-09 1.07720440864e-10 . . . 'S2f, S2, ts' 0.764562314215 0.00896591561188 0.656198203872 0.0116827536652 . . . . . . . . . 26714 1 16 . 1 1 26 26 CYS N N 15 0.794610364945 0.035007249979 . . . . 8.14285392884e-09 2.05704990609e-09 . . . 'S2f, S2, ts' 0.917752930356 0.0117145591705 0.908961450046 0.0310365899496 . . . . . . . . . 26714 1 17 . 1 1 27 27 TYR N N 15 0.734590778048 0.0442313815225 . . . . 5.76649353762e-09 1.72610945691e-09 . . . 'S2f, S2, ts' 0.965466411655 0.0153496116216 0.819964671558 0.0406174608595 . . . . . . . . . 26714 1 18 . 1 1 28 28 VAL N N 15 0.97254276722 0.0156107654815 . . . . . . 5.6834433192e-38 1.03604712528e-38 . 'S2, Rex' . . . . . . . . . . . . . 26714 1 19 . 1 1 29 29 SER N N 15 . . . . . . . . 1.09001091465e-38 6.45736380846e-39 . Rex . . . . . . . . . . . . . 26714 1 20 . 1 1 30 30 GLY N N 15 0.903324164173 0.0255559950663 . . . . . . . . . S2 . . . . . . . . . . . . . 26714 1 21 . 1 1 35 35 ASP N N 15 0.940879056432 0.0085135277781 . . . . . . . . . S2 . . . . . . . . . . . . . 26714 1 22 . 1 1 36 36 ILE N N 15 0.876853929436 0.0078295373463 . . . . . . 1.76802617839e-38 4.11373576519e-39 . 'S2, Rex' . . . . . . . . . . . . . 26714 1 23 . 1 1 40 40 LEU N N 15 0.884151744203 0.0130916346019 1.37417531479e-11 9.38007210675e-12 . . . . 1.06763928744e-38 5.97336359172e-39 . 'S2, te, Rex' . . . . . . . . . . . . . 26714 1 24 . 1 1 41 41 LEU N N 15 0.965316690334 0.011988591081 . . . . . . . . . S2 . . . . . . . . . . . . . 26714 1 25 . 1 1 43 43 ASN N N 15 0.582012048511 0.0666283395093 . . . . 1.66160528043e-09 2.6972919564e-10 3.25419610824e-38 1.42956176639e-38 . 'S2f, S2, ts, Rex' 0.796500439423 0.0311698469583 0.730112633738 0.0573951609173 . . . . . . . . . 26714 1 26 . 1 1 44 44 GLY N N 15 0.952108536768 0.0203788998077 . . . . . . . . . S2 . . . . . . . . . . . . . 26714 1 27 . 1 1 45 45 GLU N N 15 0.702449689839 0.0257587851914 . . . . 4.1785170202e-09 1.09198923271e-09 . . . 'S2f, S2, ts' 0.927427183357 0.0087475166671 0.785946186971 0.0250298380419 . . . . . . . . . 26714 1 28 . 1 1 46 46 ARG N N 15 0.787883180291 0.0373689743653 . . . . 2.02580294462e-09 1.37742564502e-09 . . . 'S2f, S2, ts' 0.881891306245 0.0190654660122 0.894273839303 0.0319170576728 . . . . . . . . . 26714 1 29 . 1 1 47 47 ILE N N 15 0.880617645445 0.0133343243034 . . . . . . 5.18985323341e-38 7.111242616e-39 . 'S2, Rex' . . . . . . . . . . . . . 26714 1 30 . 1 1 48 48 GLU N N 15 0.819400358556 0.0131929304328 . . . . . . 6.20591101139e-38 7.92237588479e-39 . 'S2, Rex' . . . . . . . . . . . . . 26714 1 31 . 1 1 49 49 LYS N N 15 0.664261666877 0.0168506708422 . . . . 1.23366146171e-09 1.59126198622e-10 . . . 'S2f, S2, ts' 0.804962120229 0.0125794535117 0.848036700767 0.0151782841202 . . . . . . . . . 26714 1 32 . 1 1 50 50 VAL N N 15 0.25343445156 0.00805060182845 . . 6.67230819145e-12 2.42689128017e-12 2.6155662468e-09 4.08005939072e-10 . . . 'S2f, tf, S2, ts' 0.495233410262 0.00915471079088 0.546641956633 0.0102954874727 . . . . . . . . . 26714 1 33 . 1 1 51 51 GLU N N 15 0.468832288648 0.0102146082193 . . . . 2.04150295461e-09 1.12953941474e-10 . . . 'S2f, S2, ts' 0.792191758991 0.0078375019258 0.622684078213 0.00964263596892 . . . . . . . . . 26714 1 34 . 1 1 52 52 HIS N N 15 . . . . . . . . 9.20965072799e-38 7.1854387902e-39 . Rex . . . . . . . . . . . . . 26714 1 35 . 1 1 53 53 SER N N 15 . . . . . . . . . . . . . . . . . . . . . . . . . 26714 1 36 . 1 1 61 61 TRP NE1 N 15 0.627126623812 0.0591811302658 . . . . 1.87913181668e-09 1.31890381441e-09 . . . 'S2f, S2, ts' 0.838129935679 0.0444069601741 0.779988321828 0.0566915004284 . . . . . . . . . 26714 1 37 . 1 1 65 65 LEU N N 15 . . . . . . . . 7.68074774466e-38 8.37776660897e-39 . Rex . . . . . . . . . . . . . 26714 1 38 . 1 1 66 66 LEU N N 15 0.592968838453 0.0799612455611 . . . . 1.501628567e-09 4.7641842391e-10 1.35625815888e-38 1.4904136269e-38 . 'S2f, S2, ts, Rex' 0.734676776007 0.0350191813095 0.799721432169 0.0784848179172 . . . . . . . . . 26714 1 39 . 1 1 67 67 TYR N N 15 0.981116842528 0.0123815744628 . . . . . . . . . S2 . . . . . . . . . . . . . 26714 1 40 . 1 1 68 68 TYR N N 15 0.940679719036 0.0153313278037 1.33132312483e-09 5.18867641075e-10 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26714 1 41 . 1 1 69 69 THR N N 15 0.647553951098 0.0431998139401 . . . . 8.27509128231e-09 1.73503874484e-09 . . . 'S2f, S2, ts' 0.941476263281 0.0107783440547 0.750670516762 0.0446035214791 . . . . . . . . . 26714 1 42 . 1 1 70 70 GLU N N 15 0.859044429731 0.0242183297473 . . . . 2.54411363517e-09 1.63526866096e-09 . . . 'S2f, S2, ts' 0.940300141701 0.0112783716645 0.930848545416 0.019434040645 . . . . . . . . . 26714 1 43 . 1 1 72 72 THR N N 15 0.932341846708 0.0139006526033 . . . . . . . . . S2 . . . . . . . . . . . . . 26714 1 44 . 1 1 74 74 THR N N 15 0.809621966487 0.0244714208811 . . . . 2.03726015155e-09 1.11578665642e-09 . . . 'S2f, S2, ts' 0.896611270775 0.0127721701347 0.903257879281 0.0189286446027 . . . . . . . . . 26714 1 45 . 1 1 75 75 GLU N N 15 0.873278237327 0.0502747130374 . . . . . . . . . S2 . . . . . . . . . . . . . 26714 1 46 . 1 1 76 76 LYS N N 15 0.779884145405 0.0147779518117 1.35101685437e-11 6.55987981522e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26714 1 47 . 1 1 77 77 ASP N N 15 0.770148455066 0.0945595746347 . . . . 1.71636970336e-09 1.60248309747e-09 2.56891048764e-38 1.62935502318e-38 . 'S2f, S2, ts, Rex' 0.836216945772 0.056644220305 0.912607005847 0.078460661809 . . . . . . . . . 26714 1 48 . 1 1 78 78 GLU N N 15 0.834542757917 0.028410027437 . . . . 2.64451601641e-09 1.50768166798e-09 . . . 'S2f, S2, ts' 0.916238636413 0.0131714535981 0.916327575808 0.0236156927916 . . . . . . . . . 26714 1 49 . 1 1 79 79 TYR N N 15 0.728246182273 0.0337614331469 . . . . 3.59926111476e-09 1.54580921057e-09 . . . 'S2f, S2, ts' 0.893708199442 0.0126025395191 0.840624813318 0.0319722321032 . . . . . . . . . 26714 1 50 . 1 1 81 81 CYS N N 15 0.91310620044 0.0111984097267 . . . . . . 1.46331122855e-38 5.62063198776e-39 . 'S2, Rex' . . . . . . . . . . . . . 26714 1 51 . 1 1 82 82 ARG N N 15 0.947770087353 0.0103344667691 . . . . . . . . . S2 . . . . . . . . . . . . . 26714 1 52 . 1 1 83 83 VAL N N 15 0.930141007361 0.0102900085318 3.18257343339e-11 1.57833892348e-11 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26714 1 53 . 1 1 84 84 ASN N N 15 0.944254440314 0.00963395794316 . . . . . . . . . S2 . . . . . . . . . . . . . 26714 1 54 . 1 1 85 85 HIS N N 15 0.598055585039 0.00982322616776 . . . . 1.32404646669e-09 1.18390845035e-10 . . . 'S2f, S2, ts' 0.722960263215 0.00628379501497 0.821232404422 0.010765431845 . . . . . . . . . 26714 1 55 . 1 1 87 87 THR N N 15 . . . . . . . . . . . . . . . . . . . . . . . . . 26714 1 56 . 1 1 88 88 LEU N N 15 0.984668348136 0.00803802711741 . . . . . . . . . S2 . . . . . . . . . . . . . 26714 1 57 . 1 1 93 93 ILE N N 15 0.86877806393 0.00713310317436 2.87497611183e-11 7.01720554359e-12 . . . . . . . 'S2, te' . . . . . . . . . . . . . 26714 1 58 . 1 1 94 94 VAL N N 15 0.851657644896 0.0301218024034 . . . . 2.5503416834e-09 1.57467511719e-09 . . . 'S2f, S2, ts' 0.921211577853 0.0145243982585 0.934476492755 0.0233786340933 . . . . . . . . . 26714 1 59 . 1 1 95 95 LYS N N 15 0.81271011017 0.108983222251 . . . . 2.62205061087e-09 2.35481288611e-09 3.02134180226e-38 1.70495819266e-38 . 'S2f, S2, ts, Rex' 0.881041526334 0.0478092307792 0.915000171447 0.0889074056236 . . . . . . . . . 26714 1 60 . 1 1 96 96 TRP N N 15 0.887287991974 0.0111333682049 1.47230389205e-11 9.07539594436e-12 . . . . 2.68444172966e-38 5.80370588734e-39 . 'S2, te, Rex' . . . . . . . . . . . . . 26714 1 61 . 1 1 96 96 TRP NE1 N 15 0.777895914302 0.0120236773349 . . . . . . 2.06895929497e-38 6.25418857942e-39 . 'S2, Rex' . . . . . . . . . . . . . 26714 1 62 . 1 1 97 97 ASP N N 15 0.854948583079 0.0145487253236 2.17498536004e-11 8.3904253649e-12 . . . . 2.48150454403e-38 7.55798947974e-39 . 'S2, te, Rex' . . . . . . . . . . . . . 26714 1 stop_ save_ save_Tensor_data _Tensor_list.Sf_category tensor _Tensor_list.Sf_framecode Tensor_data _Tensor_list.Entry_ID 26714 _Tensor_list.ID 1 _Tensor_list.Tensor_type diffusion _Tensor_list.Tensor_shape 'prolate spheroid' _Tensor_list.Matrix_val_units s-1 _Tensor_list.Isotropic_val_type . _Tensor_list.Angle_units rad _Tensor_list.Isotropic_val_formula 'Diso = 1/(6.tm)' _Tensor_list.Anisotropic_val_formula 'Da = Dpar - Dper' _Tensor_list.Rhombic_val_formula 'Dr = (Dy - Dx)/2Da' _Tensor_list.Euler_angle_type zyz _Tensor_list.Details 'Axial_sym_axis_azimuthal_angle: 2.83242127607.' loop_ _Tensor.ID _Tensor.Interatomic_distance_list_ID _Tensor.Interatomic_dist_set_ID _Tensor.Calc_type_ID _Tensor.Assembly_atom_ID _Tensor.Entity_assembly_ID _Tensor.Entity_ID _Tensor.Comp_index_ID _Tensor.Seq_ID _Tensor.Comp_ID _Tensor.Atom_ID _Tensor.Atom_type _Tensor.Atom_isotope_number _Tensor.Axial_sym_axis_polar_angle _Tensor.Axial_sym_axis_aximuthal_angle _Tensor.Isotropic_val _Tensor.Anisotropic_val _Tensor.Rhombic_val _Tensor.Euler_angle_alpha _Tensor.Euler_angle_beta _Tensor.Euler_angle_gamma _Tensor.Isotropic_comp_1_1_val _Tensor.Isotropic_comp_2_2_val _Tensor.Isotropic_comp_3_3_val _Tensor.Anti_sym_comp_1_2_val _Tensor.Anti_sym_comp_1_3_val _Tensor.Anti_sym_comp_2_3_val _Tensor.Sym_traceless_comp_1_1_val _Tensor.Sym_traceless_comp_1_2_val _Tensor.Sym_traceless_comp_1_3_val _Tensor.Sym_traceless_comp_2_2_val _Tensor.Sym_traceless_comp_2_3_val _Tensor.Reduceable_matrix_1_1_val _Tensor.Reduceable_matrix_1_2_val _Tensor.Reduceable_matrix_1_3_val _Tensor.Reduceable_matrix_2_1_val _Tensor.Reduceable_matrix_2_2_val _Tensor.Reduceable_matrix_2_3_val _Tensor.Reduceable_matrix_3_1_val _Tensor.Reduceable_matrix_3_2_val _Tensor.Reduceable_matrix_3_3_val _Tensor.Auth_entity_assembly_ID _Tensor.Auth_seq_ID _Tensor.Auth_comp_ID _Tensor.Auth_atom_ID _Tensor.Entry_ID _Tensor.Tensor_list_ID 1 . . . . 1 1 3 3 GLN N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 2 . . . . 1 1 4 4 ARG N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 3 . . . . 1 1 7 7 LYS N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 4 . . . . 1 1 10 10 VAL N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 5 . . . . 1 1 11 11 TYR N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 6 . . . . 1 1 12 12 SER N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 7 . . . . 1 1 14 14 HIS N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 8 . . . . 1 1 17 17 GLU N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 9 . . . . 1 1 18 18 ASN N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 10 . . . . 1 1 19 19 GLY N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 11 . . . . 1 1 20 20 LYS N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 12 . . . . 1 1 21 21 SER N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 13 . . . . 1 1 22 22 ASN N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 14 . . . . 1 1 23 23 PHE N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 15 . . . . 1 1 25 25 ASN N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 16 . . . . 1 1 26 26 CYS N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 17 . . . . 1 1 27 27 TYR N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 18 . . . . 1 1 28 28 VAL N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 19 . . . . 1 1 29 29 SER N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 20 . . . . 1 1 30 30 GLY N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 21 . . . . 1 1 35 35 ASP N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 22 . . . . 1 1 36 36 ILE N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 23 . . . . 1 1 40 40 LEU N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 24 . . . . 1 1 41 41 LEU N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 25 . . . . 1 1 43 43 ASN N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 26 . . . . 1 1 44 44 GLY N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 27 . . . . 1 1 45 45 GLU N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 28 . . . . 1 1 46 46 ARG N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 29 . . . . 1 1 47 47 ILE N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 30 . . . . 1 1 48 48 GLU N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 31 . . . . 1 1 49 49 LYS N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 32 . . . . 1 1 50 50 VAL N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 33 . . . . 1 1 51 51 GLU N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 34 . . . . 1 1 52 52 HIS N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 35 . . . . 1 1 53 53 SER N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 36 . . . . 1 1 61 61 TRP NE1 N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 37 . . . . 1 1 65 65 LEU N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 38 . . . . 1 1 66 66 LEU N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 39 . . . . 1 1 67 67 TYR N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 40 . . . . 1 1 68 68 TYR N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 41 . . . . 1 1 69 69 THR N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 42 . . . . 1 1 70 70 GLU N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 43 . . . . 1 1 72 72 THR N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 44 . . . . 1 1 74 74 THR N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 45 . . . . 1 1 75 75 GLU N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 46 . . . . 1 1 76 76 LYS N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 47 . . . . 1 1 77 77 ASP N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 48 . . . . 1 1 78 78 GLU N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 49 . . . . 1 1 79 79 TYR N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 50 . . . . 1 1 81 81 CYS N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 51 . . . . 1 1 82 82 ARG N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 52 . . . . 1 1 83 83 VAL N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 53 . . . . 1 1 84 84 ASN N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 54 . . . . 1 1 85 85 HIS N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 55 . . . . 1 1 87 87 THR N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 56 . . . . 1 1 88 88 LEU N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 57 . . . . 1 1 93 93 ILE N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 58 . . . . 1 1 94 94 VAL N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 59 . . . . 1 1 95 95 LYS N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 60 . . . . 1 1 96 96 TRP N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 61 . . . . 1 1 96 96 TRP NE1 N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 62 . . . . 1 1 97 97 ASP N N 15 2.01394086801 . 24908590.9308 20353010.2384 . . . . . . . . . . . . . . . 33197429.1065 -4814584.60365 -7510236.77249 -4814584.60365 19662100.3933 2398875.52039 -7510236.77249 2398875.52039 21866243.2926 . . . . 26714 1 stop_ save_