data_18971 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18971 _Entry.Title ; Structure and dynamics of a human Nedd4 WW domain-ENaC complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-23 _Entry.Accession_date 2013-01-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Romel Bobby . . . 18971 2 Karima Medini . . . 18971 3 Philipp Neudecker . . . 18971 4 Verne Lee . . . 18971 5 Fiona MacDonald . J. . 18971 6 Margaret Brimble . A. . 18971 7 'J. Shaun' Lott . . . 18971 8 Andrew Dingley . J. . 18971 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18971 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ENaC . 18971 'Ubiquitin E3 ligase' . 18971 'WW domain' . 18971 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 18971 heteronucl_NOEs 3 18971 heteronucl_T1_relaxation 3 18971 heteronucl_T2_relaxation 3 18971 order_parameters 1 18971 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 219 18971 '15N chemical shifts' 60 18971 '1H chemical shifts' 361 18971 'heteronuclear NOE values' 102 18971 'order parameters' 34 18971 'T1 relaxation values' 102 18971 'T2 relaxation values' 102 18971 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-07-09 2013-01-23 update BMRB 'update entry citation' 18971 1 . . 2013-06-04 2013-01-23 original author 'original release' 18971 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1I5H . 18971 PDB 2EZ5 . 18971 PDB 2M3O 'BMRB Entry Tracking System' 18971 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18971 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23665454 _Citation.Full_citation . _Citation.Title 'Structure and dynamics of human Nedd4-1 WW3 in complex with the ENaC PY motif.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1834 _Citation.Journal_issue 8 _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 1632 _Citation.Page_last 1641 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Romel Bobby . . . 18971 1 2 Karima Medini . . . 18971 1 3 Philipp Neudecker . . . 18971 1 4 'Tet Verne' Lee . . . 18971 1 5 Margaret Brimble . A. . 18971 1 6 Fiona McDonald . J. . 18971 1 7 'J. Shaun' Lott . . . 18971 1 8 Andrew Dingley . J. . 18971 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18971 _Assembly.ID 1 _Assembly.Name 'WW3*-aENaC PY peptide complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 Nedd4_WW3*_domain 1 $Nedd4_WW3-_domain A . yes native no no . . . 18971 1 2 alpha_ENaC_PY_peptide 2 $alpha_ENaC_PY_peptide B . yes native no no . . . 18971 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Nedd4_WW3-_domain _Entity.Sf_category entity _Entity.Sf_framecode Nedd4_WW3-_domain _Entity.Entry_ID 18971 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Nedd4_WW3*_domain _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID W _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMEQGFLPKGWEVRHAPNG RPFFIDHNTKTTTWEDPRLK IPA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues G416-E419 in NMR structure represent non-native residues from the expression vector' _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 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Human E3 ubiquitin-protein ligase NEDD4 isoform 1 third WW domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4971.661 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI 4734 . NEDD4 . . . . . . . . . . . . . . 18971 1 2 no BMRB 16574 . PROTEIN . . . . . 95.35 49 97.56 100.00 8.04e-21 . . . . 18971 1 3 no BMRB 16575 . NEDD4-WW3 . . . . . 95.35 49 97.56 100.00 8.04e-21 . . . . 18971 1 4 no PDB 2KPZ . "Human Nedd4 3rd Ww Domain Complex With The Human T-Cell Leukemia Virus 1 Gag-Pro Poliprotein Derived Peptide Sdpqipppyvep" . . . . . 95.35 49 97.56 100.00 8.04e-21 . . . . 18971 1 5 no PDB 2KQ0 . "Human Nedd4 3rd Ww Domain Complex With Ebola Zaire Virus Matrix Protein Vp40 Derived Peptide Ilptappeymea" . . . . . 95.35 49 97.56 100.00 8.04e-21 . . . . 18971 1 6 no PDB 2M3O . "Structure And Dynamics Of A Human Nedd4 Ww Domain-enac Complex" . . . . . 100.00 43 100.00 100.00 6.28e-23 . . . . 18971 1 7 no PDB 4N7F . "Crystal Structure Of 3rd Ww Domain Of Human Nedd4-1" . . . . . 81.40 38 97.14 97.14 4.27e-16 . . . . 18971 1 8 no REF XP_010008470 . "PREDICTED: E3 ubiquitin-protein ligase NEDD4-like, partial [Nestor notabilis]" . . . . . 95.35 281 97.56 97.56 1.92e-19 . . . . 18971 1 9 no REF XP_011758823 . "PREDICTED: E3 ubiquitin-protein ligase NEDD4 [Macaca nemestrina]" . . . . . 95.35 1335 97.56 100.00 8.87e-20 . . . . 18971 1 10 no REF XP_012325247 . "PREDICTED: E3 ubiquitin-protein ligase NEDD4 [Aotus nancymaae]" . . . . . 93.02 890 100.00 100.00 5.00e-19 . . . . 18971 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 416 GLY . 18971 1 2 417 SER . 18971 1 3 418 MET . 18971 1 4 419 GLU . 18971 1 5 420 GLN . 18971 1 6 421 GLY . 18971 1 7 422 PHE . 18971 1 8 423 LEU . 18971 1 9 424 PRO . 18971 1 10 425 LYS . 18971 1 11 426 GLY . 18971 1 12 427 TRP . 18971 1 13 428 GLU . 18971 1 14 429 VAL . 18971 1 15 430 ARG . 18971 1 16 431 HIS . 18971 1 17 432 ALA . 18971 1 18 433 PRO . 18971 1 19 434 ASN . 18971 1 20 435 GLY . 18971 1 21 436 ARG . 18971 1 22 437 PRO . 18971 1 23 438 PHE . 18971 1 24 439 PHE . 18971 1 25 440 ILE . 18971 1 26 441 ASP . 18971 1 27 442 HIS . 18971 1 28 443 ASN . 18971 1 29 444 THR . 18971 1 30 445 LYS . 18971 1 31 446 THR . 18971 1 32 447 THR . 18971 1 33 448 THR . 18971 1 34 449 TRP . 18971 1 35 450 GLU . 18971 1 36 451 ASP . 18971 1 37 452 PRO . 18971 1 38 453 ARG . 18971 1 39 454 LEU . 18971 1 40 455 LYS . 18971 1 41 456 ILE . 18971 1 42 457 PRO . 18971 1 43 458 ALA . 18971 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 18971 1 . SER 2 2 18971 1 . MET 3 3 18971 1 . GLU 4 4 18971 1 . GLN 5 5 18971 1 . GLY 6 6 18971 1 . PHE 7 7 18971 1 . LEU 8 8 18971 1 . PRO 9 9 18971 1 . LYS 10 10 18971 1 . GLY 11 11 18971 1 . TRP 12 12 18971 1 . GLU 13 13 18971 1 . VAL 14 14 18971 1 . ARG 15 15 18971 1 . HIS 16 16 18971 1 . ALA 17 17 18971 1 . PRO 18 18 18971 1 . ASN 19 19 18971 1 . GLY 20 20 18971 1 . ARG 21 21 18971 1 . PRO 22 22 18971 1 . PHE 23 23 18971 1 . PHE 24 24 18971 1 . ILE 25 25 18971 1 . ASP 26 26 18971 1 . HIS 27 27 18971 1 . ASN 28 28 18971 1 . THR 29 29 18971 1 . LYS 30 30 18971 1 . THR 31 31 18971 1 . THR 32 32 18971 1 . THR 33 33 18971 1 . TRP 34 34 18971 1 . GLU 35 35 18971 1 . ASP 36 36 18971 1 . PRO 37 37 18971 1 . ARG 38 38 18971 1 . LEU 39 39 18971 1 . LYS 40 40 18971 1 . ILE 41 41 18971 1 . PRO 42 42 18971 1 . ALA 43 43 18971 1 stop_ save_ save_alpha_ENaC_PY_peptide _Entity.Sf_category entity _Entity.Sf_framecode alpha_ENaC_PY_peptide _Entity.Entry_ID 18971 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name alpha_ENaC_PY_peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID P _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code TAPPPAYATLG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Amiloride-sensitive sodium channel subunit alpha' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1058.196 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes UNP P37088 . 'Amiloride-sensitive sodium channel subunit alpha' . . . . . . . . . . . . . . 18971 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 THR . 18971 2 2 2 ALA . 18971 2 3 3 PRO . 18971 2 4 4 PRO . 18971 2 5 5 PRO . 18971 2 6 6 ALA . 18971 2 7 7 TYR . 18971 2 8 8 ALA . 18971 2 9 9 THR . 18971 2 10 10 LEU . 18971 2 11 11 GLY . 18971 2 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 . THR 1 1 18971 2 . ALA 2 2 18971 2 . PRO 3 3 18971 2 . PRO 4 4 18971 2 . PRO 5 5 18971 2 . ALA 6 6 18971 2 . TYR 7 7 18971 2 . ALA 8 8 18971 2 . THR 9 9 18971 2 . LEU 10 10 18971 2 . GLY 11 11 18971 2 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 18971 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Nedd4_WW3-_domain . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18971 1 2 2 $alpha_ENaC_PY_peptide . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18971 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 18971 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Nedd4_WW3-_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli ROSETTA2(DE3)pLysS . . . . . . . . . . . . . . . pET42 . . . . . . 18971 1 2 2 $alpha_ENaC_PY_peptide . 'chemical synthesis' 'chemical synthesis' . . . chemical synthesis . . . . . . . . . . . . . . . . . . . . . . . 18971 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18971 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Nedd4 WW3* domain' '[U-99% 13C; U-99% 15N]' . . 1 $Nedd4_WW3-_domain . . 1.1 . . mM . . . . 18971 1 2 'alpha ENaC PY peptide' 'natural abundance' . . 2 $alpha_ENaC_PY_peptide . . 2.2 . . mM . . . . 18971 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18971 1 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 18971 1 5 TSP 'natural abundance' . . . . . . 1 . . mM . . . . 18971 1 6 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18971 1 7 D2O 'natural abundance' . . . . . . 7 . . % . . . . 18971 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18971 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Nedd4 WW3* domain' 'natural abundance' . . 1 $Nedd4_WW3-_domain . . 3.0 . . mM . . . . 18971 2 2 'alpha ENaC PY peptide' '[U-99% 13C; U-99% 15N]' . . 2 $alpha_ENaC_PY_peptide . . 1.5 . . mM . . . . 18971 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18971 2 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 18971 2 5 TSP 'natural abundance' . . . . . . 1.0 . . mM . . . . 18971 2 6 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18971 2 7 D2O 'natural abundance' . . . . . . 7 . . % . . . . 18971 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18971 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'Nedd4 WW3* domain' '[U-99% 15N]' . . 1 $Nedd4_WW3-_domain . . 1.61 . . mM . . . . 18971 3 2 'alpha ENaC PY peptide' 'natural abundance' . . 2 $alpha_ENaC_PY_peptide . . 4.38 . . mM . . . . 18971 3 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18971 3 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 18971 3 5 TSP 'natural abundance' . . . . . . 1 . . mM . . . . 18971 3 6 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18971 3 7 D2O 'natural abundance' . . . . . . 7 . . % . . . . 18971 3 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 18971 _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' 0.02 . M 18971 1 pH 6.5 . pH 18971 1 pressure 1 . atm 18971 1 temperature 298 . K 18971 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18971 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1pl3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18971 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18971 1 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 18971 _Software.ID 2 _Software.Name CcpNMR _Software.Version 2.07 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18971 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18971 2 'peak picking' 18971 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18971 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18971 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18971 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18971 _Software.ID 4 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18971 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18971 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18971 _Software.ID 5 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18971 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18971 5 stop_ save_ save_Relax _Software.Sf_category software _Software.Sf_framecode Relax _Software.Entry_ID 18971 _Software.ID 6 _Software.Name Relax _Software.Version 2.0.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'd'Auvergne, E. J. and Gooley, P. R.' . . 18971 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18971 6 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 18971 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18971 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Direct Drive' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18971 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Direct Drive' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 18971 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity-INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18971 _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 . . . 18971 1 2 spectrometer_2 Varian 'Direct Drive' . 800 . . . 18971 1 3 spectrometer_3 Varian 'Direct Drive' . 900 . . . 18971 1 4 spectrometer_4 Varian Unity-INOVA . 600 . . . 18971 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 18971 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 10 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 12 '2D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 13 '2D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 14 '2D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 15 '2D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 16 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 17 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 18 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 19 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 20 '2D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 21 '2D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 22 '3D 15N/13C-EDITED NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 23 '2D 13C-edited/filtered NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 24 '2D long-range HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 25 '2D 1H-15N R2 relaxation' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 26 '2D 1H-15N R1 relaxation' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 27 '2D 1H-15N heteronuclear NOE' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 28 '2D 1H-15N R1rho relaxation' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18971 1 29 '2D 1H-15N R1 relaxation' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18971 1 30 '2D 1H-15N heteronuclear NOE' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18971 1 31 '2D 1H-15N R1rho relaxation' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18971 1 32 '2D 1H-15N R1 relaxation' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18971 1 33 '2D 1H-15N heteronuclear NOE' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18971 1 34 '3D HCAN' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 35 '2D HCAN' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 36 '2D HBCBCGCDHD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 37 '2D HBCBCGCDCEHE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 38 '2D HBCBCACONHAN' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 39 '2D HBCBCACONHACA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18971 1 40 '2D 15N CPMG dispersion' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18971 1 41 '2D 15N CPMG dispersion' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 18971 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18971 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 18971 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . . . . . 18971 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 18971 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18971 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18971 1 3 '3D CBCA(CO)NH' . . . 18971 1 4 '3D C(CO)NH' . . . 18971 1 5 '3D HNCO' . . . 18971 1 6 '3D HNCACB' . . . 18971 1 7 '3D H(CCO)NH' . . . 18971 1 8 '3D HCCH-TOCSY' . . . 18971 1 10 '3D 1H-15N TOCSY' . . . 18971 1 36 '2D HBCBCGCDHD' . . . 18971 1 37 '2D HBCBCGCDCEHE' . . . 18971 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.886 0.000 . 2 . . . . 416 GLY HA2 . 18971 1 2 . 1 1 1 1 GLY C C 13 176.768 0.000 . 1 . . . . 416 GLY C . 18971 1 3 . 1 1 1 1 GLY CA C 13 43.629 0.002 . 1 . . . . 416 GLY CA . 18971 1 4 . 1 1 1 1 GLY N N 15 115.565 0.000 . 1 . . . . 416 GLY N . 18971 1 5 . 1 1 2 2 SER H H 1 7.225 0.000 . 1 . . . . 417 SER H . 18971 1 6 . 1 1 2 2 SER HA H 1 4.501 0.000 . 1 . . . . 417 SER HA . 18971 1 7 . 1 1 2 2 SER HB2 H 1 3.859 0.000 . 2 . . . . 417 SER HB2 . 18971 1 8 . 1 1 2 2 SER HB3 H 1 3.910 0.000 . 2 . . . . 417 SER HB3 . 18971 1 9 . 1 1 2 2 SER CA C 13 58.637 0.000 . 1 . . . . 417 SER CA . 18971 1 10 . 1 1 2 2 SER CB C 13 63.931 0.005 . 1 . . . . 417 SER CB . 18971 1 11 . 1 1 2 2 SER N N 15 117.926 0.000 . 1 . . . . 417 SER N . 18971 1 12 . 1 1 3 3 MET H H 1 7.443 0.000 . 1 . . . . 418 MET H . 18971 1 13 . 1 1 3 3 MET HA H 1 4.482 0.000 . 1 . . . . 418 MET HA . 18971 1 14 . 1 1 3 3 MET HB2 H 1 2.038 0.000 . 2 . . . . 418 MET HB2 . 18971 1 15 . 1 1 3 3 MET HB3 H 1 2.100 0.000 . 2 . . . . 418 MET HB3 . 18971 1 16 . 1 1 3 3 MET HG2 H 1 2.541 0.000 . 2 . . . . 418 MET HG2 . 18971 1 17 . 1 1 3 3 MET HG3 H 1 2.613 0.000 . 2 . . . . 418 MET HG3 . 18971 1 18 . 1 1 3 3 MET C C 13 176.710 0.000 . 1 . . . . 418 MET C . 18971 1 19 . 1 1 3 3 MET CA C 13 56.041 0.000 . 1 . . . . 418 MET CA . 18971 1 20 . 1 1 3 3 MET CB C 13 32.668 0.000 . 1 . . . . 418 MET CB . 18971 1 21 . 1 1 3 3 MET CG C 13 32.082 0.000 . 1 . . . . 418 MET CG . 18971 1 22 . 1 1 3 3 MET N N 15 121.646 0.000 . 1 . . . . 418 MET N . 18971 1 23 . 1 1 4 4 GLU H H 1 8.500 0.000 . 1 . . . . 419 GLU H . 18971 1 24 . 1 1 4 4 GLU HA H 1 4.212 0.000 . 1 . . . . 419 GLU HA . 18971 1 25 . 1 1 4 4 GLU HB2 H 1 1.961 0.000 . 2 . . . . 419 GLU HB2 . 18971 1 26 . 1 1 4 4 GLU HB3 H 1 2.042 0.000 . 2 . . . . 419 GLU HB3 . 18971 1 27 . 1 1 4 4 GLU HG2 H 1 2.272 0.000 . 2 . . . . 419 GLU QG . 18971 1 28 . 1 1 4 4 GLU HG3 H 1 2.272 0.000 . 2 . . . . 419 GLU QG . 18971 1 29 . 1 1 4 4 GLU C C 13 176.711 0.000 . 1 . . . . 419 GLU C . 18971 1 30 . 1 1 4 4 GLU CA C 13 57.199 0.000 . 1 . . . . 419 GLU CA . 18971 1 31 . 1 1 4 4 GLU CB C 13 29.918 0.004 . 1 . . . . 419 GLU CB . 18971 1 32 . 1 1 4 4 GLU CG C 13 36.459 0.000 . 1 . . . . 419 GLU CG . 18971 1 33 . 1 1 4 4 GLU N N 15 121.775 0.000 . 1 . . . . 419 GLU N . 18971 1 34 . 1 1 5 5 GLN H H 1 8.287 0.000 . 1 . . . . 420 GLN H . 18971 1 35 . 1 1 5 5 GLN HA H 1 4.299 0.000 . 1 . . . . 420 GLN HA . 18971 1 36 . 1 1 5 5 GLN HB2 H 1 2.114 0.000 . 2 . . . . 420 GLN HB2 . 18971 1 37 . 1 1 5 5 GLN HB3 H 1 1.959 0.000 . 2 . . . . 420 GLN HB3 . 18971 1 38 . 1 1 5 5 GLN HG2 H 1 2.361 0.000 . 2 . . . . 420 GLN QG . 18971 1 39 . 1 1 5 5 GLN HG3 H 1 2.361 0.000 . 2 . . . . 420 GLN QG . 18971 1 40 . 1 1 5 5 GLN HE21 H 1 7.527 0.000 . 2 . . . . 420 GLN HE21 . 18971 1 41 . 1 1 5 5 GLN HE22 H 1 6.894 0.000 . 2 . . . . 420 GLN HE22 . 18971 1 42 . 1 1 5 5 GLN C C 13 176.358 0.000 . 1 . . . . 420 GLN C . 18971 1 43 . 1 1 5 5 GLN CA C 13 56.088 0.000 . 1 . . . . 420 GLN CA . 18971 1 44 . 1 1 5 5 GLN CB C 13 29.597 0.008 . 1 . . . . 420 GLN CB . 18971 1 45 . 1 1 5 5 GLN CG C 13 33.994 0.000 . 1 . . . . 420 GLN CG . 18971 1 46 . 1 1 5 5 GLN N N 15 120.291 0.000 . 1 . . . . 420 GLN N . 18971 1 47 . 1 1 5 5 GLN NE2 N 15 112.321 0.000 . 1 . . . . 420 GLN NE2 . 18971 1 48 . 1 1 6 6 GLY H H 1 8.273 0.000 . 1 . . . . 421 GLY H . 18971 1 49 . 1 1 6 6 GLY HA2 H 1 3.860 0.000 . 2 . . . . 421 GLY QA . 18971 1 50 . 1 1 6 6 GLY HA3 H 1 3.860 0.000 . 2 . . . . 421 GLY QA . 18971 1 51 . 1 1 6 6 GLY C C 13 173.690 0.000 . 1 . . . . 421 GLY C . 18971 1 52 . 1 1 6 6 GLY CA C 13 45.055 0.000 . 1 . . . . 421 GLY CA . 18971 1 53 . 1 1 6 6 GLY N N 15 108.631 0.000 . 1 . . . . 421 GLY N . 18971 1 54 . 1 1 7 7 PHE H H 1 8.040 0.000 . 1 . . . . 422 PHE H . 18971 1 55 . 1 1 7 7 PHE HA H 1 4.640 0.000 . 1 . . . . 422 PHE HA . 18971 1 56 . 1 1 7 7 PHE HB2 H 1 2.969 0.000 . 2 . . . . 422 PHE HB2 . 18971 1 57 . 1 1 7 7 PHE HB3 H 1 3.230 0.000 . 2 . . . . 422 PHE HB3 . 18971 1 58 . 1 1 7 7 PHE HD1 H 1 7.285 0.000 . 3 . . . . 422 PHE QD . 18971 1 59 . 1 1 7 7 PHE HD2 H 1 7.285 0.000 . 3 . . . . 422 PHE QD . 18971 1 60 . 1 1 7 7 PHE HE1 H 1 7.372 0.000 . 3 . . . . 422 PHE QE . 18971 1 61 . 1 1 7 7 PHE HE2 H 1 7.372 0.000 . 3 . . . . 422 PHE QE . 18971 1 62 . 1 1 7 7 PHE C C 13 176.194 0.000 . 1 . . . . 422 PHE C . 18971 1 63 . 1 1 7 7 PHE CA C 13 57.267 0.000 . 1 . . . . 422 PHE CA . 18971 1 64 . 1 1 7 7 PHE CB C 13 39.305 0.012 . 1 . . . . 422 PHE CB . 18971 1 65 . 1 1 7 7 PHE N N 15 119.222 0.000 . 1 . . . . 422 PHE N . 18971 1 66 . 1 1 8 8 LEU H H 1 8.593 0.000 . 1 . . . . 423 LEU H . 18971 1 67 . 1 1 8 8 LEU HA H 1 4.240 0.000 . 1 . . . . 423 LEU HA . 18971 1 68 . 1 1 8 8 LEU HB2 H 1 1.500 0.000 . 2 . . . . 423 LEU HB2 . 18971 1 69 . 1 1 8 8 LEU HB3 H 1 1.789 0.000 . 2 . . . . 423 LEU HB3 . 18971 1 70 . 1 1 8 8 LEU HG H 1 1.062 0.000 . 1 . . . . 423 LEU HG . 18971 1 71 . 1 1 8 8 LEU HD11 H 1 0.859 0.000 . 0 . . . . 423 LEU QQD . 18971 1 72 . 1 1 8 8 LEU HD12 H 1 0.859 0.000 . 0 . . . . 423 LEU QQD . 18971 1 73 . 1 1 8 8 LEU HD13 H 1 0.859 0.000 . 0 . . . . 423 LEU QQD . 18971 1 74 . 1 1 8 8 LEU HD21 H 1 0.859 0.000 . 0 . . . . 423 LEU QQD . 18971 1 75 . 1 1 8 8 LEU HD22 H 1 0.859 0.000 . 0 . . . . 423 LEU QQD . 18971 1 76 . 1 1 8 8 LEU HD23 H 1 0.859 0.000 . 0 . . . . 423 LEU QQD . 18971 1 77 . 1 1 8 8 LEU C C 13 174.266 0.000 . 1 . . . . 423 LEU C . 18971 1 78 . 1 1 8 8 LEU CA C 13 53.167 0.000 . 1 . . . . 423 LEU CA . 18971 1 79 . 1 1 8 8 LEU CB C 13 41.996 0.006 . 1 . . . . 423 LEU CB . 18971 1 80 . 1 1 8 8 LEU CG C 13 26.045 0.000 . 1 . . . . 423 LEU CG . 18971 1 81 . 1 1 8 8 LEU CD1 C 13 23.962 0.000 . 2 . . . . 423 LEU CD1 . 18971 1 82 . 1 1 8 8 LEU CD2 C 13 23.962 0.000 . 2 . . . . 423 LEU CD2 . 18971 1 83 . 1 1 8 8 LEU N N 15 123.164 0.000 . 1 . . . . 423 LEU N . 18971 1 84 . 1 1 9 9 PRO HA H 1 4.491 0.000 . 1 . . . . 424 PRO HA . 18971 1 85 . 1 1 9 9 PRO HB2 H 1 1.936 0.000 . 2 . . . . 424 PRO HB2 . 18971 1 86 . 1 1 9 9 PRO HB3 H 1 2.400 0.000 . 2 . . . . 424 PRO HB3 . 18971 1 87 . 1 1 9 9 PRO HG2 H 1 1.643 0.000 . 2 . . . . 424 PRO HG2 . 18971 1 88 . 1 1 9 9 PRO HG3 H 1 1.217 0.000 . 2 . . . . 424 PRO HG3 . 18971 1 89 . 1 1 9 9 PRO HD2 H 1 3.328 0.000 . 2 . . . . 424 PRO HD2 . 18971 1 90 . 1 1 9 9 PRO HD3 H 1 2.733 0.000 . 2 . . . . 424 PRO HD3 . 18971 1 91 . 1 1 9 9 PRO C C 13 175.593 0.000 . 1 . . . . 424 PRO C . 18971 1 92 . 1 1 9 9 PRO CA C 13 61.987 0.000 . 1 . . . . 424 PRO CA . 18971 1 93 . 1 1 9 9 PRO CB C 13 31.277 0.010 . 1 . . . . 424 PRO CB . 18971 1 94 . 1 1 9 9 PRO CG C 13 26.937 0.000 . 1 . . . . 424 PRO CG . 18971 1 95 . 1 1 9 9 PRO CD C 13 50.037 0.001 . 1 . . . . 424 PRO CD . 18971 1 96 . 1 1 9 9 PRO N N 15 134.105 0.000 . 1 . . . . 424 PRO N . 18971 1 97 . 1 1 10 10 LYS H H 1 8.462 0.000 . 1 . . . . 425 LYS H . 18971 1 98 . 1 1 10 10 LYS HA H 1 4.224 0.000 . 1 . . . . 425 LYS HA . 18971 1 99 . 1 1 10 10 LYS HB2 H 1 1.895 0.000 . 2 . . . . 425 LYS HB2 . 18971 1 100 . 1 1 10 10 LYS HB3 H 1 1.948 0.000 . 2 . . . . 425 LYS HB3 . 18971 1 101 . 1 1 10 10 LYS HG2 H 1 1.641 0.000 . 2 . . . . 425 LYS HG2 . 18971 1 102 . 1 1 10 10 LYS HG3 H 1 1.585 0.000 . 2 . . . . 425 LYS HG3 . 18971 1 103 . 1 1 10 10 LYS HD2 H 1 1.786 0.000 . 2 . . . . 425 LYS QD . 18971 1 104 . 1 1 10 10 LYS HD3 H 1 1.786 0.000 . 2 . . . . 425 LYS QD . 18971 1 105 . 1 1 10 10 LYS HE2 H 1 3.066 0.000 . 2 . . . . 425 LYS QE . 18971 1 106 . 1 1 10 10 LYS HE3 H 1 3.066 0.000 . 2 . . . . 425 LYS QE . 18971 1 107 . 1 1 10 10 LYS C C 13 178.817 0.000 . 1 . . . . 425 LYS C . 18971 1 108 . 1 1 10 10 LYS CA C 13 58.361 0.000 . 1 . . . . 425 LYS CA . 18971 1 109 . 1 1 10 10 LYS CB C 13 32.455 0.003 . 1 . . . . 425 LYS CB . 18971 1 110 . 1 1 10 10 LYS CG C 13 24.764 0.003 . 1 . . . . 425 LYS CG . 18971 1 111 . 1 1 10 10 LYS CD C 13 29.369 0.000 . 1 . . . . 425 LYS CD . 18971 1 112 . 1 1 10 10 LYS CE C 13 42.181 0.000 . 1 . . . . 425 LYS CE . 18971 1 113 . 1 1 10 10 LYS N N 15 121.258 0.000 . 1 . . . . 425 LYS N . 18971 1 114 . 1 1 11 11 GLY H H 1 9.200 0.000 . 1 . . . . 426 GLY H . 18971 1 115 . 1 1 11 11 GLY HA2 H 1 4.354 0.000 . 2 . . . . 426 GLY HA2 . 18971 1 116 . 1 1 11 11 GLY HA3 H 1 3.937 0.000 . 2 . . . . 426 GLY HA3 . 18971 1 117 . 1 1 11 11 GLY C C 13 172.319 0.000 . 1 . . . . 426 GLY C . 18971 1 118 . 1 1 11 11 GLY CA C 13 45.834 0.004 . 1 . . . . 426 GLY CA . 18971 1 119 . 1 1 11 11 GLY N N 15 114.163 0.000 . 1 . . . . 426 GLY N . 18971 1 120 . 1 1 12 12 TRP H H 1 7.940 0.000 . 1 . . . . 427 TRP H . 18971 1 121 . 1 1 12 12 TRP HA H 1 6.282 0.000 . 1 . . . . 427 TRP HA . 18971 1 122 . 1 1 12 12 TRP HB2 H 1 3.179 0.000 . 2 . . . . 427 TRP HB2 . 18971 1 123 . 1 1 12 12 TRP HB3 H 1 3.367 0.000 . 2 . . . . 427 TRP HB3 . 18971 1 124 . 1 1 12 12 TRP HD1 H 1 7.367 0.000 . 1 . . . . 427 TRP HD1 . 18971 1 125 . 1 1 12 12 TRP HE1 H 1 10.415 0.000 . 1 . . . . 427 TRP HE1 . 18971 1 126 . 1 1 12 12 TRP HZ2 H 1 7.185 0.000 . 1 . . . . 427 TRP HZ2 . 18971 1 127 . 1 1 12 12 TRP C C 13 177.437 0.000 . 1 . . . . 427 TRP C . 18971 1 128 . 1 1 12 12 TRP CA C 13 56.114 0.000 . 1 . . . . 427 TRP CA . 18971 1 129 . 1 1 12 12 TRP CB C 13 31.792 0.027 . 1 . . . . 427 TRP CB . 18971 1 130 . 1 1 12 12 TRP N N 15 117.554 0.000 . 1 . . . . 427 TRP N . 18971 1 131 . 1 1 12 12 TRP NE1 N 15 130.130 0.000 . 1 . . . . 427 TRP NE1 . 18971 1 132 . 1 1 13 13 GLU H H 1 9.384 0.000 . 1 . . . . 428 GLU H . 18971 1 133 . 1 1 13 13 GLU HA H 1 4.862 0.000 . 1 . . . . 428 GLU HA . 18971 1 134 . 1 1 13 13 GLU HB2 H 1 2.102 0.000 . 2 . . . . 428 GLU QB . 18971 1 135 . 1 1 13 13 GLU HB3 H 1 2.102 0.000 . 2 . . . . 428 GLU QB . 18971 1 136 . 1 1 13 13 GLU HG2 H 1 2.375 0.000 . 2 . . . . 428 GLU HG2 . 18971 1 137 . 1 1 13 13 GLU HG3 H 1 2.220 0.000 . 2 . . . . 428 GLU HG3 . 18971 1 138 . 1 1 13 13 GLU C C 13 173.319 0.000 . 1 . . . . 428 GLU C . 18971 1 139 . 1 1 13 13 GLU CA C 13 55.107 0.000 . 1 . . . . 428 GLU CA . 18971 1 140 . 1 1 13 13 GLU CB C 13 35.349 0.000 . 1 . . . . 428 GLU CB . 18971 1 141 . 1 1 13 13 GLU CG C 13 37.063 0.000 . 1 . . . . 428 GLU CG . 18971 1 142 . 1 1 13 13 GLU N N 15 120.564 0.000 . 1 . . . . 428 GLU N . 18971 1 143 . 1 1 14 14 VAL H H 1 8.562 0.000 . 1 . . . . 429 VAL H . 18971 1 144 . 1 1 14 14 VAL HA H 1 4.847 0.000 . 1 . . . . 429 VAL HA . 18971 1 145 . 1 1 14 14 VAL HB H 1 1.841 0.000 . 1 . . . . 429 VAL HB . 18971 1 146 . 1 1 14 14 VAL HG11 H 1 0.564 0.000 . 0 . . . . 429 VAL QG1 . 18971 1 147 . 1 1 14 14 VAL HG12 H 1 0.564 0.000 . 0 . . . . 429 VAL QG1 . 18971 1 148 . 1 1 14 14 VAL HG13 H 1 0.564 0.000 . 0 . . . . 429 VAL QG1 . 18971 1 149 . 1 1 14 14 VAL HG21 H 1 0.783 0.000 . 0 . . . . 429 VAL QG2 . 18971 1 150 . 1 1 14 14 VAL HG22 H 1 0.783 0.000 . 0 . . . . 429 VAL QG2 . 18971 1 151 . 1 1 14 14 VAL HG23 H 1 0.783 0.000 . 0 . . . . 429 VAL QG2 . 18971 1 152 . 1 1 14 14 VAL C C 13 174.442 0.000 . 1 . . . . 429 VAL C . 18971 1 153 . 1 1 14 14 VAL CA C 13 59.597 0.000 . 1 . . . . 429 VAL CA . 18971 1 154 . 1 1 14 14 VAL CB C 13 34.468 0.000 . 1 . . . . 429 VAL CB . 18971 1 155 . 1 1 14 14 VAL CG1 C 13 22.424 0.000 . 2 . . . . 429 VAL CG1 . 18971 1 156 . 1 1 14 14 VAL CG2 C 13 19.523 0.000 . 2 . . . . 429 VAL CG2 . 18971 1 157 . 1 1 14 14 VAL N N 15 122.498 0.000 . 1 . . . . 429 VAL N . 18971 1 158 . 1 1 15 15 ARG H H 1 7.905 0.000 . 1 . . . . 430 ARG H . 18971 1 159 . 1 1 15 15 ARG HA H 1 4.377 0.000 . 1 . . . . 430 ARG HA . 18971 1 160 . 1 1 15 15 ARG HB2 H 1 1.476 0.000 . 2 . . . . 430 ARG HB2 . 18971 1 161 . 1 1 15 15 ARG HB3 H 1 0.575 0.000 . 2 . . . . 430 ARG HB3 . 18971 1 162 . 1 1 15 15 ARG HG2 H 1 1.568 0.000 . 2 . . . . 430 ARG HG2 . 18971 1 163 . 1 1 15 15 ARG HG3 H 1 1.175 0.000 . 2 . . . . 430 ARG HG3 . 18971 1 164 . 1 1 15 15 ARG HD2 H 1 3.264 0.000 . 2 . . . . 430 ARG HD2 . 18971 1 165 . 1 1 15 15 ARG HD3 H 1 2.764 0.000 . 2 . . . . 430 ARG HD3 . 18971 1 166 . 1 1 15 15 ARG HE H 1 7.140 0.000 . 1 . . . . 430 ARG HE . 18971 1 167 . 1 1 15 15 ARG C C 13 172.794 0.000 . 1 . . . . 430 ARG C . 18971 1 168 . 1 1 15 15 ARG CA C 13 54.059 0.000 . 1 . . . . 430 ARG CA . 18971 1 169 . 1 1 15 15 ARG CB C 13 34.812 0.002 . 1 . . . . 430 ARG CB . 18971 1 170 . 1 1 15 15 ARG CG C 13 28.049 0.001 . 1 . . . . 430 ARG CG . 18971 1 171 . 1 1 15 15 ARG CD C 13 43.629 0.002 . 1 . . . . 430 ARG CD . 18971 1 172 . 1 1 15 15 ARG CZ C 13 169.519 0.000 . 1 . . . . 430 ARG CZ . 18971 1 173 . 1 1 15 15 ARG N N 15 126.486 0.000 . 1 . . . . 430 ARG N . 18971 1 174 . 1 1 15 15 ARG NE N 15 84.435 0.000 . 1 . . . . 430 ARG NE . 18971 1 175 . 1 1 16 16 HIS H H 1 8.321 0.000 . 1 . . . . 431 HIS H . 18971 1 176 . 1 1 16 16 HIS HA H 1 5.059 0.000 . 1 . . . . 431 HIS HA . 18971 1 177 . 1 1 16 16 HIS HB2 H 1 2.931 0.000 . 2 . . . . 431 HIS HB2 . 18971 1 178 . 1 1 16 16 HIS HB3 H 1 2.854 0.000 . 2 . . . . 431 HIS HB3 . 18971 1 179 . 1 1 16 16 HIS HD2 H 1 6.801 0.000 . 1 . . . . 431 HIS HD2 . 18971 1 180 . 1 1 16 16 HIS C C 13 176.008 0.000 . 1 . . . . 431 HIS C . 18971 1 181 . 1 1 16 16 HIS CA C 13 56.778 0.000 . 1 . . . . 431 HIS CA . 18971 1 182 . 1 1 16 16 HIS CB C 13 31.564 0.002 . 1 . . . . 431 HIS CB . 18971 1 183 . 1 1 16 16 HIS N N 15 116.371 0.000 . 1 . . . . 431 HIS N . 18971 1 184 . 1 1 17 17 ALA H H 1 9.339 0.000 . 1 . . . . 432 ALA H . 18971 1 185 . 1 1 17 17 ALA HA H 1 4.702 0.000 . 1 . . . . 432 ALA HA . 18971 1 186 . 1 1 17 17 ALA HB1 H 1 1.932 0.000 . 0 . . . . 432 ALA HB . 18971 1 187 . 1 1 17 17 ALA HB2 H 1 1.932 0.000 . 0 . . . . 432 ALA HB . 18971 1 188 . 1 1 17 17 ALA HB3 H 1 1.932 0.000 . 0 . . . . 432 ALA HB . 18971 1 189 . 1 1 17 17 ALA C C 13 176.903 0.000 . 1 . . . . 432 ALA C . 18971 1 190 . 1 1 17 17 ALA CA C 13 51.445 0.000 . 1 . . . . 432 ALA CA . 18971 1 191 . 1 1 17 17 ALA CB C 13 17.425 0.000 . 1 . . . . 432 ALA CB . 18971 1 192 . 1 1 17 17 ALA N N 15 127.253 0.000 . 1 . . . . 432 ALA N . 18971 1 193 . 1 1 18 18 PRO HA H 1 4.415 0.000 . 1 . . . . 433 PRO HA . 18971 1 194 . 1 1 18 18 PRO HB2 H 1 2.478 0.000 . 2 . . . . 433 PRO HB2 . 18971 1 195 . 1 1 18 18 PRO HB3 H 1 1.962 0.000 . 2 . . . . 433 PRO HB3 . 18971 1 196 . 1 1 18 18 PRO HG2 H 1 2.198 0.000 . 2 . . . . 433 PRO HG2 . 18971 1 197 . 1 1 18 18 PRO HG3 H 1 2.086 0.000 . 2 . . . . 433 PRO HG3 . 18971 1 198 . 1 1 18 18 PRO HD2 H 1 3.873 0.000 . 2 . . . . 433 PRO QD . 18971 1 199 . 1 1 18 18 PRO HD3 H 1 3.873 0.000 . 2 . . . . 433 PRO QD . 18971 1 200 . 1 1 18 18 PRO C C 13 176.733 0.000 . 1 . . . . 433 PRO C . 18971 1 201 . 1 1 18 18 PRO CA C 13 65.908 0.000 . 1 . . . . 433 PRO CA . 18971 1 202 . 1 1 18 18 PRO CB C 13 32.003 0.004 . 1 . . . . 433 PRO CB . 18971 1 203 . 1 1 18 18 PRO CG C 13 28.032 0.008 . 1 . . . . 433 PRO CG . 18971 1 204 . 1 1 18 18 PRO CD C 13 51.149 0.000 . 1 . . . . 433 PRO CD . 18971 1 205 . 1 1 18 18 PRO N N 15 136.281 0.000 . 1 . . . . 433 PRO N . 18971 1 206 . 1 1 19 19 ASN H H 1 7.722 0.000 . 1 . . . . 434 ASN H . 18971 1 207 . 1 1 19 19 ASN HA H 1 4.629 0.000 . 1 . . . . 434 ASN HA . 18971 1 208 . 1 1 19 19 ASN HB2 H 1 2.871 0.000 . 2 . . . . 434 ASN HB2 . 18971 1 209 . 1 1 19 19 ASN HB3 H 1 3.274 0.000 . 2 . . . . 434 ASN HB3 . 18971 1 210 . 1 1 19 19 ASN HD21 H 1 6.007 0.000 . 2 . . . . 434 ASN HD21 . 18971 1 211 . 1 1 19 19 ASN HD22 H 1 7.455 0.000 . 2 . . . . 434 ASN HD22 . 18971 1 212 . 1 1 19 19 ASN C C 13 176.492 0.000 . 1 . . . . 434 ASN C . 18971 1 213 . 1 1 19 19 ASN CA C 13 52.620 0.000 . 1 . . . . 434 ASN CA . 18971 1 214 . 1 1 19 19 ASN CB C 13 37.156 0.005 . 1 . . . . 434 ASN CB . 18971 1 215 . 1 1 19 19 ASN CG C 13 176.691 0.000 . 1 . . . . 434 ASN CG . 18971 1 216 . 1 1 19 19 ASN N N 15 111.989 0.000 . 1 . . . . 434 ASN N . 18971 1 217 . 1 1 19 19 ASN ND2 N 15 107.845 0.055 . 1 . . . . 434 ASN ND2 . 18971 1 218 . 1 1 20 20 GLY H H 1 8.697 0.000 . 1 . . . . 435 GLY H . 18971 1 219 . 1 1 20 20 GLY HA2 H 1 3.725 0.000 . 2 . . . . 435 GLY HA2 . 18971 1 220 . 1 1 20 20 GLY HA3 H 1 4.390 0.000 . 2 . . . . 435 GLY HA3 . 18971 1 221 . 1 1 20 20 GLY C C 13 173.988 0.000 . 1 . . . . 435 GLY C . 18971 1 222 . 1 1 20 20 GLY CA C 13 45.113 0.004 . 1 . . . . 435 GLY CA . 18971 1 223 . 1 1 20 20 GLY N N 15 109.004 0.000 . 1 . . . . 435 GLY N . 18971 1 224 . 1 1 21 21 ARG H H 1 7.891 0.000 . 1 . . . . 436 ARG H . 18971 1 225 . 1 1 21 21 ARG HA H 1 4.729 0.000 . 1 . . . . 436 ARG HA . 18971 1 226 . 1 1 21 21 ARG HB2 H 1 1.979 0.000 . 2 . . . . 436 ARG QB . 18971 1 227 . 1 1 21 21 ARG HB3 H 1 1.979 0.000 . 2 . . . . 436 ARG QB . 18971 1 228 . 1 1 21 21 ARG HG2 H 1 1.648 0.000 . 2 . . . . 436 ARG HG2 . 18971 1 229 . 1 1 21 21 ARG HG3 H 1 1.864 0.000 . 2 . . . . 436 ARG HG3 . 18971 1 230 . 1 1 21 21 ARG HD2 H 1 1.962 0.000 . 2 . . . . 436 ARG HD2 . 18971 1 231 . 1 1 21 21 ARG HD3 H 1 2.636 0.000 . 2 . . . . 436 ARG HD3 . 18971 1 232 . 1 1 21 21 ARG HE H 1 6.922 0.000 . 1 . . . . 436 ARG HE . 18971 1 233 . 1 1 21 21 ARG C C 13 174.452 0.000 . 1 . . . . 436 ARG C . 18971 1 234 . 1 1 21 21 ARG CA C 13 54.396 0.000 . 1 . . . . 436 ARG CA . 18971 1 235 . 1 1 21 21 ARG CB C 13 31.506 0.000 . 1 . . . . 436 ARG CB . 18971 1 236 . 1 1 21 21 ARG CG C 13 26.277 0.003 . 1 . . . . 436 ARG CG . 18971 1 237 . 1 1 21 21 ARG CD C 13 43.543 0.001 . 1 . . . . 436 ARG CD . 18971 1 238 . 1 1 21 21 ARG CZ C 13 168.586 0.000 . 1 . . . . 436 ARG CZ . 18971 1 239 . 1 1 21 21 ARG N N 15 123.925 0.000 . 1 . . . . 436 ARG N . 18971 1 240 . 1 1 21 21 ARG NE N 15 84.736 0.000 . 1 . . . . 436 ARG NE . 18971 1 241 . 1 1 22 22 PRO HA H 1 4.864 0.000 . 1 . . . . 437 PRO HA . 18971 1 242 . 1 1 22 22 PRO HB2 H 1 1.546 0.000 . 2 . . . . 437 PRO HB2 . 18971 1 243 . 1 1 22 22 PRO HB3 H 1 1.731 0.000 . 2 . . . . 437 PRO HB3 . 18971 1 244 . 1 1 22 22 PRO HG2 H 1 2.317 0.000 . 2 . . . . 437 PRO HG2 . 18971 1 245 . 1 1 22 22 PRO HG3 H 1 2.099 0.000 . 2 . . . . 437 PRO HG3 . 18971 1 246 . 1 1 22 22 PRO HD2 H 1 4.133 0.000 . 2 . . . . 437 PRO HD2 . 18971 1 247 . 1 1 22 22 PRO HD3 H 1 3.874 0.000 . 2 . . . . 437 PRO HD3 . 18971 1 248 . 1 1 22 22 PRO C C 13 175.857 0.000 . 1 . . . . 437 PRO C . 18971 1 249 . 1 1 22 22 PRO CA C 13 62.590 0.000 . 1 . . . . 437 PRO CA . 18971 1 250 . 1 1 22 22 PRO CB C 13 31.898 0.002 . 1 . . . . 437 PRO CB . 18971 1 251 . 1 1 22 22 PRO CG C 13 27.552 0.005 . 1 . . . . 437 PRO CG . 18971 1 252 . 1 1 22 22 PRO CD C 13 51.023 0.005 . 1 . . . . 437 PRO CD . 18971 1 253 . 1 1 23 23 PHE H H 1 9.003 0.000 . 1 . . . . 438 PHE H . 18971 1 254 . 1 1 23 23 PHE HA H 1 5.063 0.000 . 1 . . . . 438 PHE HA . 18971 1 255 . 1 1 23 23 PHE HB2 H 1 2.441 0.000 . 2 . . . . 438 PHE HB2 . 18971 1 256 . 1 1 23 23 PHE HB3 H 1 3.214 0.000 . 2 . . . . 438 PHE HB3 . 18971 1 257 . 1 1 23 23 PHE HD1 H 1 6.934 0.000 . 3 . . . . 438 PHE QD . 18971 1 258 . 1 1 23 23 PHE HD2 H 1 6.934 0.000 . 3 . . . . 438 PHE QD . 18971 1 259 . 1 1 23 23 PHE HE1 H 1 6.821 0.000 . 3 . . . . 438 PHE QE . 18971 1 260 . 1 1 23 23 PHE HE2 H 1 6.821 0.000 . 3 . . . . 438 PHE QE . 18971 1 261 . 1 1 23 23 PHE C C 13 170.612 0.000 . 1 . . . . 438 PHE C . 18971 1 262 . 1 1 23 23 PHE CA C 13 55.351 0.000 . 1 . . . . 438 PHE CA . 18971 1 263 . 1 1 23 23 PHE CB C 13 41.873 0.002 . 1 . . . . 438 PHE CB . 18971 1 264 . 1 1 23 23 PHE N N 15 117.740 0.000 . 1 . . . . 438 PHE N . 18971 1 265 . 1 1 24 24 PHE H H 1 9.171 0.000 . 1 . . . . 439 PHE H . 18971 1 266 . 1 1 24 24 PHE HA H 1 5.102 0.000 . 1 . . . . 439 PHE HA . 18971 1 267 . 1 1 24 24 PHE HB2 H 1 3.312 0.000 . 2 . . . . 439 PHE QB . 18971 1 268 . 1 1 24 24 PHE HB3 H 1 3.312 0.000 . 2 . . . . 439 PHE QB . 18971 1 269 . 1 1 24 24 PHE HD1 H 1 7.075 0.000 . 3 . . . . 439 PHE QD . 18971 1 270 . 1 1 24 24 PHE HD2 H 1 7.075 0.000 . 3 . . . . 439 PHE QD . 18971 1 271 . 1 1 24 24 PHE HE1 H 1 7.233 0.000 . 3 . . . . 439 PHE QE . 18971 1 272 . 1 1 24 24 PHE HE2 H 1 7.233 0.000 . 3 . . . . 439 PHE QE . 18971 1 273 . 1 1 24 24 PHE C C 13 174.547 0.000 . 1 . . . . 439 PHE C . 18971 1 274 . 1 1 24 24 PHE CA C 13 57.489 0.000 . 1 . . . . 439 PHE CA . 18971 1 275 . 1 1 24 24 PHE CB C 13 41.407 0.000 . 1 . . . . 439 PHE CB . 18971 1 276 . 1 1 24 24 PHE N N 15 117.313 0.000 . 1 . . . . 439 PHE N . 18971 1 277 . 1 1 25 25 ILE H H 1 9.406 0.000 . 1 . . . . 440 ILE H . 18971 1 278 . 1 1 25 25 ILE HA H 1 4.133 0.000 . 1 . . . . 440 ILE HA . 18971 1 279 . 1 1 25 25 ILE HB H 1 1.473 0.000 . 1 . . . . 440 ILE HB . 18971 1 280 . 1 1 25 25 ILE HG12 H 1 1.259 0.000 . 2 . . . . 440 ILE HG12 . 18971 1 281 . 1 1 25 25 ILE HG13 H 1 0.774 0.000 . 2 . . . . 440 ILE HG13 . 18971 1 282 . 1 1 25 25 ILE HG21 H 1 0.232 0.000 . 0 . . . . 440 ILE QG2 . 18971 1 283 . 1 1 25 25 ILE HG22 H 1 0.232 0.000 . 0 . . . . 440 ILE QG2 . 18971 1 284 . 1 1 25 25 ILE HG23 H 1 0.232 0.000 . 0 . . . . 440 ILE QG2 . 18971 1 285 . 1 1 25 25 ILE HD11 H 1 0.425 0.000 . 0 . . . . 440 ILE QD1 . 18971 1 286 . 1 1 25 25 ILE HD12 H 1 0.425 0.000 . 0 . . . . 440 ILE QD1 . 18971 1 287 . 1 1 25 25 ILE HD13 H 1 0.425 0.000 . 0 . . . . 440 ILE QD1 . 18971 1 288 . 1 1 25 25 ILE C C 13 172.962 0.000 . 1 . . . . 440 ILE C . 18971 1 289 . 1 1 25 25 ILE CA C 13 60.530 0.000 . 1 . . . . 440 ILE CA . 18971 1 290 . 1 1 25 25 ILE CB C 13 40.991 0.000 . 1 . . . . 440 ILE CB . 18971 1 291 . 1 1 25 25 ILE CG1 C 13 27.910 0.003 . 1 . . . . 440 ILE CG1 . 18971 1 292 . 1 1 25 25 ILE CG2 C 13 17.722 0.000 . 1 . . . . 440 ILE CG2 . 18971 1 293 . 1 1 25 25 ILE CD1 C 13 15.576 0.000 . 1 . . . . 440 ILE CD1 . 18971 1 294 . 1 1 25 25 ILE N N 15 123.973 0.000 . 1 . . . . 440 ILE N . 18971 1 295 . 1 1 26 26 ASP H H 1 8.262 0.000 . 1 . . . . 441 ASP H . 18971 1 296 . 1 1 26 26 ASP HA H 1 3.671 0.000 . 1 . . . . 441 ASP HA . 18971 1 297 . 1 1 26 26 ASP HB2 H 1 2.018 0.000 . 2 . . . . 441 ASP QB . 18971 1 298 . 1 1 26 26 ASP HB3 H 1 2.018 0.000 . 2 . . . . 441 ASP QB . 18971 1 299 . 1 1 26 26 ASP C C 13 177.894 0.000 . 1 . . . . 441 ASP C . 18971 1 300 . 1 1 26 26 ASP CA C 13 51.162 0.000 . 1 . . . . 441 ASP CA . 18971 1 301 . 1 1 26 26 ASP CB C 13 39.267 0.000 . 1 . . . . 441 ASP CB . 18971 1 302 . 1 1 26 26 ASP N N 15 124.266 0.000 . 1 . . . . 441 ASP N . 18971 1 303 . 1 1 27 27 HIS H H 1 8.844 0.000 . 1 . . . . 442 HIS H . 18971 1 304 . 1 1 27 27 HIS HA H 1 4.265 0.000 . 1 . . . . 442 HIS HA . 18971 1 305 . 1 1 27 27 HIS HB2 H 1 3.111 0.000 . 2 . . . . 442 HIS HB2 . 18971 1 306 . 1 1 27 27 HIS HB3 H 1 3.379 0.000 . 2 . . . . 442 HIS HB3 . 18971 1 307 . 1 1 27 27 HIS HD2 H 1 6.894 0.000 . 1 . . . . 442 HIS HD2 . 18971 1 308 . 1 1 27 27 HIS C C 13 176.986 0.000 . 1 . . . . 442 HIS C . 18971 1 309 . 1 1 27 27 HIS CA C 13 59.127 0.000 . 1 . . . . 442 HIS CA . 18971 1 310 . 1 1 27 27 HIS CB C 13 30.241 0.000 . 1 . . . . 442 HIS CB . 18971 1 311 . 1 1 27 27 HIS N N 15 122.702 0.000 . 1 . . . . 442 HIS N . 18971 1 312 . 1 1 28 28 ASN H H 1 8.421 0.000 . 1 . . . . 443 ASN H . 18971 1 313 . 1 1 28 28 ASN HA H 1 4.395 0.000 . 1 . . . . 443 ASN HA . 18971 1 314 . 1 1 28 28 ASN HB2 H 1 2.693 0.000 . 2 . . . . 443 ASN HB2 . 18971 1 315 . 1 1 28 28 ASN HB3 H 1 3.338 0.000 . 2 . . . . 443 ASN HB3 . 18971 1 316 . 1 1 28 28 ASN HD21 H 1 7.784 0.000 . 2 . . . . 443 ASN HD21 . 18971 1 317 . 1 1 28 28 ASN HD22 H 1 7.979 0.000 . 2 . . . . 443 ASN HD22 . 18971 1 318 . 1 1 28 28 ASN C C 13 176.945 0.000 . 1 . . . . 443 ASN C . 18971 1 319 . 1 1 28 28 ASN CA C 13 56.109 0.000 . 1 . . . . 443 ASN CA . 18971 1 320 . 1 1 28 28 ASN CB C 13 38.565 0.003 . 1 . . . . 443 ASN CB . 18971 1 321 . 1 1 28 28 ASN CG C 13 176.934 0.000 . 1 . . . . 443 ASN CG . 18971 1 322 . 1 1 28 28 ASN N N 15 115.378 0.000 . 1 . . . . 443 ASN N . 18971 1 323 . 1 1 28 28 ASN ND2 N 15 118.120 0.000 . 1 . . . . 443 ASN ND2 . 18971 1 324 . 1 1 29 29 THR H H 1 6.521 0.000 . 1 . . . . 444 THR H . 18971 1 325 . 1 1 29 29 THR HA H 1 4.202 0.000 . 1 . . . . 444 THR HA . 18971 1 326 . 1 1 29 29 THR HB H 1 4.226 0.000 . 1 . . . . 444 THR HB . 18971 1 327 . 1 1 29 29 THR HG21 H 1 1.132 0.000 . 0 . . . . 444 THR QG2 . 18971 1 328 . 1 1 29 29 THR HG22 H 1 1.132 0.000 . 0 . . . . 444 THR QG2 . 18971 1 329 . 1 1 29 29 THR HG23 H 1 1.132 0.000 . 0 . . . . 444 THR QG2 . 18971 1 330 . 1 1 29 29 THR C C 13 174.057 0.000 . 1 . . . . 444 THR C . 18971 1 331 . 1 1 29 29 THR CA C 13 60.938 0.000 . 1 . . . . 444 THR CA . 18971 1 332 . 1 1 29 29 THR CB C 13 70.314 0.000 . 1 . . . . 444 THR CB . 18971 1 333 . 1 1 29 29 THR CG2 C 13 21.204 0.000 . 1 . . . . 444 THR CG2 . 18971 1 334 . 1 1 29 29 THR N N 15 103.863 0.000 . 1 . . . . 444 THR N . 18971 1 335 . 1 1 30 30 LYS H H 1 7.597 0.000 . 1 . . . . 445 LYS H . 18971 1 336 . 1 1 30 30 LYS HA H 1 2.195 0.000 . 1 . . . . 445 LYS HA . 18971 1 337 . 1 1 30 30 LYS HB2 H 1 1.881 0.000 . 2 . . . . 445 LYS QB . 18971 1 338 . 1 1 30 30 LYS HB3 H 1 1.881 0.000 . 2 . . . . 445 LYS QB . 18971 1 339 . 1 1 30 30 LYS HG2 H 1 1.007 0.000 . 2 . . . . 445 LYS HG2 . 18971 1 340 . 1 1 30 30 LYS HG3 H 1 0.798 0.000 . 2 . . . . 445 LYS HG3 . 18971 1 341 . 1 1 30 30 LYS HD2 H 1 1.496 0.000 . 2 . . . . 445 LYS QD . 18971 1 342 . 1 1 30 30 LYS HD3 H 1 1.496 0.000 . 2 . . . . 445 LYS QD . 18971 1 343 . 1 1 30 30 LYS HE2 H 1 2.991 0.000 . 2 . . . . 445 LYS QE . 18971 1 344 . 1 1 30 30 LYS HE3 H 1 2.991 0.000 . 2 . . . . 445 LYS QE . 18971 1 345 . 1 1 30 30 LYS C C 13 174.698 0.000 . 1 . . . . 445 LYS C . 18971 1 346 . 1 1 30 30 LYS CA C 13 56.822 0.000 . 1 . . . . 445 LYS CA . 18971 1 347 . 1 1 30 30 LYS CB C 13 28.246 0.000 . 1 . . . . 445 LYS CB . 18971 1 348 . 1 1 30 30 LYS CG C 13 24.891 0.007 . 1 . . . . 445 LYS CG . 18971 1 349 . 1 1 30 30 LYS CD C 13 29.508 0.000 . 1 . . . . 445 LYS CD . 18971 1 350 . 1 1 30 30 LYS CE C 13 43.117 0.000 . 1 . . . . 445 LYS CE . 18971 1 351 . 1 1 30 30 LYS N N 15 119.253 0.000 . 1 . . . . 445 LYS N . 18971 1 352 . 1 1 31 31 THR H H 1 7.237 0.000 . 1 . . . . 446 THR H . 18971 1 353 . 1 1 31 31 THR HA H 1 4.776 0.000 . 1 . . . . 446 THR HA . 18971 1 354 . 1 1 31 31 THR HB H 1 4.042 0.000 . 1 . . . . 446 THR HB . 18971 1 355 . 1 1 31 31 THR HG21 H 1 1.076 0.000 . 0 . . . . 446 THR QG2 . 18971 1 356 . 1 1 31 31 THR HG22 H 1 1.076 0.000 . 0 . . . . 446 THR QG2 . 18971 1 357 . 1 1 31 31 THR HG23 H 1 1.076 0.000 . 0 . . . . 446 THR QG2 . 18971 1 358 . 1 1 31 31 THR C C 13 173.099 0.000 . 1 . . . . 446 THR C . 18971 1 359 . 1 1 31 31 THR CA C 13 59.906 0.000 . 1 . . . . 446 THR CA . 18971 1 360 . 1 1 31 31 THR CB C 13 73.094 0.000 . 1 . . . . 446 THR CB . 18971 1 361 . 1 1 31 31 THR CG2 C 13 21.407 0.000 . 1 . . . . 446 THR CG2 . 18971 1 362 . 1 1 31 31 THR N N 15 107.816 0.000 . 1 . . . . 446 THR N . 18971 1 363 . 1 1 32 32 THR H H 1 7.935 0.000 . 1 . . . . 447 THR H . 18971 1 364 . 1 1 32 32 THR HA H 1 5.542 0.000 . 1 . . . . 447 THR HA . 18971 1 365 . 1 1 32 32 THR HB H 1 4.104 0.000 . 1 . . . . 447 THR HB . 18971 1 366 . 1 1 32 32 THR HG21 H 1 1.262 0.000 . 0 . . . . 447 THR QG2 . 18971 1 367 . 1 1 32 32 THR HG22 H 1 1.262 0.000 . 0 . . . . 447 THR QG2 . 18971 1 368 . 1 1 32 32 THR HG23 H 1 1.262 0.000 . 0 . . . . 447 THR QG2 . 18971 1 369 . 1 1 32 32 THR C C 13 173.882 0.000 . 1 . . . . 447 THR C . 18971 1 370 . 1 1 32 32 THR CA C 13 58.842 0.000 . 1 . . . . 447 THR CA . 18971 1 371 . 1 1 32 32 THR CB C 13 72.431 0.000 . 1 . . . . 447 THR CB . 18971 1 372 . 1 1 32 32 THR CG2 C 13 23.254 0.000 . 1 . . . . 447 THR CG2 . 18971 1 373 . 1 1 32 32 THR N N 15 109.344 0.000 . 1 . . . . 447 THR N . 18971 1 374 . 1 1 33 33 THR H H 1 9.261 0.000 . 1 . . . . 448 THR H . 18971 1 375 . 1 1 33 33 THR HA H 1 4.776 0.000 . 1 . . . . 448 THR HA . 18971 1 376 . 1 1 33 33 THR HB H 1 4.481 0.000 . 1 . . . . 448 THR HB . 18971 1 377 . 1 1 33 33 THR HG21 H 1 1.722 0.000 . 0 . . . . 448 THR QG2 . 18971 1 378 . 1 1 33 33 THR HG22 H 1 1.722 0.000 . 0 . . . . 448 THR QG2 . 18971 1 379 . 1 1 33 33 THR HG23 H 1 1.722 0.000 . 0 . . . . 448 THR QG2 . 18971 1 380 . 1 1 33 33 THR C C 13 172.654 0.000 . 1 . . . . 448 THR C . 18971 1 381 . 1 1 33 33 THR CA C 13 59.614 0.000 . 1 . . . . 448 THR CA . 18971 1 382 . 1 1 33 33 THR CB C 13 69.337 0.000 . 1 . . . . 448 THR CB . 18971 1 383 . 1 1 33 33 THR CG2 C 13 20.371 0.000 . 1 . . . . 448 THR CG2 . 18971 1 384 . 1 1 33 33 THR N N 15 114.336 0.000 . 1 . . . . 448 THR N . 18971 1 385 . 1 1 34 34 TRP H H 1 9.052 0.000 . 1 . . . . 449 TRP H . 18971 1 386 . 1 1 34 34 TRP HA H 1 5.429 0.000 . 1 . . . . 449 TRP HA . 18971 1 387 . 1 1 34 34 TRP HB2 H 1 3.772 0.000 . 2 . . . . 449 TRP HB2 . 18971 1 388 . 1 1 34 34 TRP HB3 H 1 3.239 0.000 . 2 . . . . 449 TRP HB3 . 18971 1 389 . 1 1 34 34 TRP HD1 H 1 7.056 0.000 . 1 . . . . 449 TRP HD1 . 18971 1 390 . 1 1 34 34 TRP HE1 H 1 10.492 0.000 . 1 . . . . 449 TRP HE1 . 18971 1 391 . 1 1 34 34 TRP HZ2 H 1 7.386 0.000 . 1 . . . . 449 TRP HZ2 . 18971 1 392 . 1 1 34 34 TRP C C 13 177.470 0.000 . 1 . . . . 449 TRP C . 18971 1 393 . 1 1 34 34 TRP CA C 13 58.139 0.000 . 1 . . . . 449 TRP CA . 18971 1 394 . 1 1 34 34 TRP CB C 13 31.801 0.006 . 1 . . . . 449 TRP CB . 18971 1 395 . 1 1 34 34 TRP N N 15 125.993 0.000 . 1 . . . . 449 TRP N . 18971 1 396 . 1 1 34 34 TRP NE1 N 15 129.242 0.000 . 1 . . . . 449 TRP NE1 . 18971 1 397 . 1 1 35 35 GLU H H 1 8.800 0.000 . 1 . . . . 450 GLU H . 18971 1 398 . 1 1 35 35 GLU HA H 1 4.273 0.000 . 1 . . . . 450 GLU HA . 18971 1 399 . 1 1 35 35 GLU HB2 H 1 1.956 0.000 . 2 . . . . 450 GLU HB2 . 18971 1 400 . 1 1 35 35 GLU HB3 H 1 1.997 0.000 . 2 . . . . 450 GLU HB3 . 18971 1 401 . 1 1 35 35 GLU HG2 H 1 2.323 0.000 . 2 . . . . 450 GLU HG2 . 18971 1 402 . 1 1 35 35 GLU HG3 H 1 2.211 0.000 . 2 . . . . 450 GLU HG3 . 18971 1 403 . 1 1 35 35 GLU C C 13 174.266 0.000 . 1 . . . . 450 GLU C . 18971 1 404 . 1 1 35 35 GLU CA C 13 56.389 0.000 . 1 . . . . 450 GLU CA . 18971 1 405 . 1 1 35 35 GLU CB C 13 30.304 0.002 . 1 . . . . 450 GLU CB . 18971 1 406 . 1 1 35 35 GLU CG C 13 36.320 0.013 . 1 . . . . 450 GLU CG . 18971 1 407 . 1 1 35 35 GLU N N 15 120.423 0.000 . 1 . . . . 450 GLU N . 18971 1 408 . 1 1 36 36 ASP H H 1 8.134 0.000 . 1 . . . . 451 ASP H . 18971 1 409 . 1 1 36 36 ASP HA H 1 2.471 0.000 . 1 . . . . 451 ASP HA . 18971 1 410 . 1 1 36 36 ASP HB2 H 1 2.211 0.000 . 2 . . . . 451 ASP HB2 . 18971 1 411 . 1 1 36 36 ASP HB3 H 1 2.594 0.000 . 2 . . . . 451 ASP HB3 . 18971 1 412 . 1 1 36 36 ASP C C 13 176.148 0.000 . 1 . . . . 451 ASP C . 18971 1 413 . 1 1 36 36 ASP CA C 13 50.420 0.000 . 1 . . . . 451 ASP CA . 18971 1 414 . 1 1 36 36 ASP CB C 13 41.882 0.006 . 1 . . . . 451 ASP CB . 18971 1 415 . 1 1 36 36 ASP N N 15 126.770 0.000 . 1 . . . . 451 ASP N . 18971 1 416 . 1 1 37 37 PRO HA H 1 3.992 0.000 . 1 . . . . 452 PRO HA . 18971 1 417 . 1 1 37 37 PRO HB2 H 1 0.995 0.000 . 2 . . . . 452 PRO QB . 18971 1 418 . 1 1 37 37 PRO HB3 H 1 0.995 0.000 . 2 . . . . 452 PRO QB . 18971 1 419 . 1 1 37 37 PRO HG2 H 1 0.645 0.000 . 2 . . . . 452 PRO HG2 . 18971 1 420 . 1 1 37 37 PRO HG3 H 1 0.214 0.000 . 2 . . . . 452 PRO HG3 . 18971 1 421 . 1 1 37 37 PRO HD2 H 1 2.958 0.000 . 2 . . . . 452 PRO HD2 . 18971 1 422 . 1 1 37 37 PRO HD3 H 1 2.866 0.000 . 2 . . . . 452 PRO HD3 . 18971 1 423 . 1 1 37 37 PRO C C 13 178.090 0.000 . 1 . . . . 452 PRO C . 18971 1 424 . 1 1 37 37 PRO CA C 13 63.443 0.000 . 1 . . . . 452 PRO CA . 18971 1 425 . 1 1 37 37 PRO CB C 13 31.221 0.000 . 1 . . . . 452 PRO CB . 18971 1 426 . 1 1 37 37 PRO CG C 13 26.027 0.006 . 1 . . . . 452 PRO CG . 18971 1 427 . 1 1 37 37 PRO CD C 13 50.395 0.002 . 1 . . . . 452 PRO CD . 18971 1 428 . 1 1 37 37 PRO N N 15 140.302 0.000 . 1 . . . . 452 PRO N . 18971 1 429 . 1 1 38 38 ARG H H 1 8.359 0.000 . 1 . . . . 453 ARG H . 18971 1 430 . 1 1 38 38 ARG HA H 1 3.865 0.000 . 1 . . . . 453 ARG HA . 18971 1 431 . 1 1 38 38 ARG HB2 H 1 1.852 0.000 . 2 . . . . 453 ARG HB2 . 18971 1 432 . 1 1 38 38 ARG HB3 H 1 1.597 0.000 . 2 . . . . 453 ARG HB3 . 18971 1 433 . 1 1 38 38 ARG HG2 H 1 1.759 0.000 . 2 . . . . 453 ARG HG2 . 18971 1 434 . 1 1 38 38 ARG HG3 H 1 1.230 0.000 . 2 . . . . 453 ARG HG3 . 18971 1 435 . 1 1 38 38 ARG HD2 H 1 2.978 0.000 . 2 . . . . 453 ARG HD2 . 18971 1 436 . 1 1 38 38 ARG HD3 H 1 3.000 0.000 . 2 . . . . 453 ARG HD3 . 18971 1 437 . 1 1 38 38 ARG HE H 1 8.838 0.000 . 1 . . . . 453 ARG HE . 18971 1 438 . 1 1 38 38 ARG C C 13 176.971 0.000 . 1 . . . . 453 ARG C . 18971 1 439 . 1 1 38 38 ARG CA C 13 57.280 0.000 . 1 . . . . 453 ARG CA . 18971 1 440 . 1 1 38 38 ARG CB C 13 29.879 0.000 . 1 . . . . 453 ARG CB . 18971 1 441 . 1 1 38 38 ARG CG C 13 26.831 0.032 . 1 . . . . 453 ARG CG . 18971 1 442 . 1 1 38 38 ARG CD C 13 42.659 0.001 . 1 . . . . 453 ARG CD . 18971 1 443 . 1 1 38 38 ARG CZ C 13 170.367 0.000 . 1 . . . . 453 ARG CZ . 18971 1 444 . 1 1 38 38 ARG N N 15 118.924 0.000 . 1 . . . . 453 ARG N . 18971 1 445 . 1 1 38 38 ARG NE N 15 85.113 0.000 . 1 . . . . 453 ARG NE . 18971 1 446 . 1 1 39 39 LEU H H 1 7.222 0.000 . 1 . . . . 454 LEU H . 18971 1 447 . 1 1 39 39 LEU HA H 1 4.225 0.000 . 1 . . . . 454 LEU HA . 18971 1 448 . 1 1 39 39 LEU HB2 H 1 1.582 0.000 . 2 . . . . 454 LEU HB2 . 18971 1 449 . 1 1 39 39 LEU HB3 H 1 1.650 0.000 . 2 . . . . 454 LEU HB3 . 18971 1 450 . 1 1 39 39 LEU HG H 1 0.944 0.000 . 1 . . . . 454 LEU HG . 18971 1 451 . 1 1 39 39 LEU HD11 H 1 0.797 0.000 . 0 . . . . 454 LEU QQD . 18971 1 452 . 1 1 39 39 LEU HD12 H 1 0.797 0.000 . 0 . . . . 454 LEU QQD . 18971 1 453 . 1 1 39 39 LEU HD13 H 1 0.797 0.000 . 0 . . . . 454 LEU QQD . 18971 1 454 . 1 1 39 39 LEU HD21 H 1 0.797 0.000 . 0 . . . . 454 LEU QQD . 18971 1 455 . 1 1 39 39 LEU HD22 H 1 0.797 0.000 . 0 . . . . 454 LEU QQD . 18971 1 456 . 1 1 39 39 LEU HD23 H 1 0.797 0.000 . 0 . . . . 454 LEU QQD . 18971 1 457 . 1 1 39 39 LEU C C 13 176.948 0.000 . 1 . . . . 454 LEU C . 18971 1 458 . 1 1 39 39 LEU CA C 13 54.829 0.000 . 1 . . . . 454 LEU CA . 18971 1 459 . 1 1 39 39 LEU CB C 13 41.900 0.001 . 1 . . . . 454 LEU CB . 18971 1 460 . 1 1 39 39 LEU CG C 13 25.235 0.000 . 1 . . . . 454 LEU CG . 18971 1 461 . 1 1 39 39 LEU CD1 C 13 22.670 0.000 . 2 . . . . 454 LEU CD1 . 18971 1 462 . 1 1 39 39 LEU CD2 C 13 22.670 0.000 . 2 . . . . 454 LEU CD2 . 18971 1 463 . 1 1 39 39 LEU N N 15 117.532 0.000 . 1 . . . . 454 LEU N . 18971 1 464 . 1 1 40 40 LYS H H 1 7.405 0.000 . 1 . . . . 455 LYS H . 18971 1 465 . 1 1 40 40 LYS HA H 1 4.251 0.000 . 1 . . . . 455 LYS HA . 18971 1 466 . 1 1 40 40 LYS HB2 H 1 1.766 0.000 . 2 . . . . 455 LYS HB2 . 18971 1 467 . 1 1 40 40 LYS HB3 H 1 1.642 0.000 . 2 . . . . 455 LYS HB3 . 18971 1 468 . 1 1 40 40 LYS HG2 H 1 1.356 0.000 . 2 . . . . 455 LYS HG2 . 18971 1 469 . 1 1 40 40 LYS HG3 H 1 1.298 0.000 . 2 . . . . 455 LYS HG3 . 18971 1 470 . 1 1 40 40 LYS HD2 H 1 1.625 0.000 . 2 . . . . 455 LYS QD . 18971 1 471 . 1 1 40 40 LYS HD3 H 1 1.625 0.000 . 2 . . . . 455 LYS QD . 18971 1 472 . 1 1 40 40 LYS HE2 H 1 2.955 0.000 . 2 . . . . 455 LYS QE . 18971 1 473 . 1 1 40 40 LYS HE3 H 1 2.955 0.000 . 2 . . . . 455 LYS QE . 18971 1 474 . 1 1 40 40 LYS C C 13 175.939 0.000 . 1 . . . . 455 LYS C . 18971 1 475 . 1 1 40 40 LYS CA C 13 55.864 0.000 . 1 . . . . 455 LYS CA . 18971 1 476 . 1 1 40 40 LYS CB C 13 32.975 0.005 . 1 . . . . 455 LYS CB . 18971 1 477 . 1 1 40 40 LYS CG C 13 24.662 0.002 . 1 . . . . 455 LYS CG . 18971 1 478 . 1 1 40 40 LYS CD C 13 29.002 0.000 . 1 . . . . 455 LYS CD . 18971 1 479 . 1 1 40 40 LYS CE C 13 42.132 0.000 . 1 . . . . 455 LYS CE . 18971 1 480 . 1 1 40 40 LYS N N 15 120.052 0.000 . 1 . . . . 455 LYS N . 18971 1 481 . 1 1 41 41 ILE H H 1 7.991 0.000 . 1 . . . . 456 ILE H . 18971 1 482 . 1 1 41 41 ILE HA H 1 4.400 0.000 . 1 . . . . 456 ILE HA . 18971 1 483 . 1 1 41 41 ILE HB H 1 1.834 0.000 . 1 . . . . 456 ILE HB . 18971 1 484 . 1 1 41 41 ILE HG12 H 1 1.494 0.000 . 2 . . . . 456 ILE HG12 . 18971 1 485 . 1 1 41 41 ILE HG13 H 1 1.144 0.000 . 2 . . . . 456 ILE HG13 . 18971 1 486 . 1 1 41 41 ILE HG21 H 1 0.944 0.000 . 0 . . . . 456 ILE QG2 . 18971 1 487 . 1 1 41 41 ILE HG22 H 1 0.944 0.000 . 0 . . . . 456 ILE QG2 . 18971 1 488 . 1 1 41 41 ILE HG23 H 1 0.944 0.000 . 0 . . . . 456 ILE QG2 . 18971 1 489 . 1 1 41 41 ILE HD11 H 1 0.838 0.000 . 0 . . . . 456 ILE QD1 . 18971 1 490 . 1 1 41 41 ILE HD12 H 1 0.838 0.000 . 0 . . . . 456 ILE QD1 . 18971 1 491 . 1 1 41 41 ILE HD13 H 1 0.838 0.000 . 0 . . . . 456 ILE QD1 . 18971 1 492 . 1 1 41 41 ILE C C 13 174.535 0.000 . 1 . . . . 456 ILE C . 18971 1 493 . 1 1 41 41 ILE CA C 13 58.726 0.000 . 1 . . . . 456 ILE CA . 18971 1 494 . 1 1 41 41 ILE CB C 13 38.616 0.000 . 1 . . . . 456 ILE CB . 18971 1 495 . 1 1 41 41 ILE CG1 C 13 27.039 0.001 . 1 . . . . 456 ILE CG1 . 18971 1 496 . 1 1 41 41 ILE CG2 C 13 17.071 0.000 . 1 . . . . 456 ILE CG2 . 18971 1 497 . 1 1 41 41 ILE CD1 C 13 12.783 0.000 . 1 . . . . 456 ILE CD1 . 18971 1 498 . 1 1 41 41 ILE N N 15 124.275 0.000 . 1 . . . . 456 ILE N . 18971 1 499 . 1 1 42 42 PRO HA H 1 4.362 0.000 . 1 . . . . 457 PRO HA . 18971 1 500 . 1 1 42 42 PRO HB2 H 1 1.957 0.000 . 2 . . . . 457 PRO HB2 . 18971 1 501 . 1 1 42 42 PRO HB3 H 1 2.280 0.000 . 2 . . . . 457 PRO HB3 . 18971 1 502 . 1 1 42 42 PRO HG2 H 1 2.069 0.000 . 2 . . . . 457 PRO HG2 . 18971 1 503 . 1 1 42 42 PRO HG3 H 1 1.961 0.000 . 2 . . . . 457 PRO HG3 . 18971 1 504 . 1 1 42 42 PRO HD2 H 1 3.895 0.000 . 2 . . . . 457 PRO HD2 . 18971 1 505 . 1 1 42 42 PRO HD3 H 1 3.661 0.000 . 2 . . . . 457 PRO HD3 . 18971 1 506 . 1 1 42 42 PRO C C 13 175.662 0.000 . 1 . . . . 457 PRO C . 18971 1 507 . 1 1 42 42 PRO CA C 13 63.468 0.000 . 1 . . . . 457 PRO CA . 18971 1 508 . 1 1 42 42 PRO CB C 13 32.012 0.001 . 1 . . . . 457 PRO CB . 18971 1 509 . 1 1 42 42 PRO CG C 13 27.409 0.006 . 1 . . . . 457 PRO CG . 18971 1 510 . 1 1 42 42 PRO CD C 13 51.148 0.004 . 1 . . . . 457 PRO CD . 18971 1 511 . 1 1 42 42 PRO N N 15 140.576 0.000 . 1 . . . . 457 PRO N . 18971 1 512 . 1 1 43 43 ALA H H 1 7.968 0.000 . 1 . . . . 458 ALA H . 18971 1 513 . 1 1 43 43 ALA HA H 1 4.113 0.000 . 1 . . . . 458 ALA HA . 18971 1 514 . 1 1 43 43 ALA HB1 H 1 1.342 0.000 . 0 . . . . 458 ALA HB . 18971 1 515 . 1 1 43 43 ALA HB2 H 1 1.342 0.000 . 0 . . . . 458 ALA HB . 18971 1 516 . 1 1 43 43 ALA HB3 H 1 1.342 0.000 . 0 . . . . 458 ALA HB . 18971 1 517 . 1 1 43 43 ALA C C 13 182.700 0.000 . 1 . . . . 458 ALA C . 18971 1 518 . 1 1 43 43 ALA CA C 13 53.802 0.000 . 1 . . . . 458 ALA CA . 18971 1 519 . 1 1 43 43 ALA CB C 13 20.277 0.000 . 1 . . . . 458 ALA CB . 18971 1 520 . 1 1 43 43 ALA N N 15 130.400 0.000 . 1 . . . . 458 ALA N . 18971 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 18971 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 12 '2D CBCA(CO)NH' . . . 18971 2 13 '2D C(CO)NH' . . . 18971 2 14 '2D HNCO' . . . 18971 2 15 '2D HNCACB' . . . 18971 2 16 '3D HCCH-TOCSY' . . . 18971 2 18 '3D 1H-15N TOCSY' . . . 18971 2 35 '2D HCAN' . . . 18971 2 38 '2D HBCBCACONHAN' . . . 18971 2 39 '2D HBCBCACONHACA' . . . 18971 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 THR HA H 1 3.766 0.006 . 1 . . . . 638 THR HA . 18971 2 2 . 2 2 1 1 THR HB H 1 4.126 0.000 . 1 . . . . 638 THR HB . 18971 2 3 . 2 2 1 1 THR HG21 H 1 1.275 0.000 . 0 . . . . 638 THR QG2 . 18971 2 4 . 2 2 1 1 THR HG22 H 1 1.275 0.000 . 0 . . . . 638 THR QG2 . 18971 2 5 . 2 2 1 1 THR HG23 H 1 1.275 0.000 . 0 . . . . 638 THR QG2 . 18971 2 6 . 2 2 1 1 THR CA C 13 61.804 0.002 . 1 . . . . 638 THR CA . 18971 2 7 . 2 2 1 1 THR CB C 13 69.843 0.053 . 1 . . . . 638 THR CB . 18971 2 8 . 2 2 1 1 THR CG2 C 13 21.325 0.000 . 1 . . . . 638 THR CG2 . 18971 2 9 . 2 2 2 2 ALA HA H 1 4.762 0.000 . 1 . . . . 639 ALA HA . 18971 2 10 . 2 2 2 2 ALA HB1 H 1 1.536 0.002 . 0 . . . . 639 ALA HB . 18971 2 11 . 2 2 2 2 ALA HB2 H 1 1.536 0.002 . 0 . . . . 639 ALA HB . 18971 2 12 . 2 2 2 2 ALA HB3 H 1 1.536 0.002 . 0 . . . . 639 ALA HB . 18971 2 13 . 2 2 2 2 ALA CA C 13 51.289 0.000 . 1 . . . . 639 ALA CA . 18971 2 14 . 2 2 2 2 ALA CB C 13 18.001 0.000 . 1 . . . . 639 ALA CB . 18971 2 15 . 2 2 2 2 ALA N N 15 130.507 0.011 . 1 . . . . 639 ALA N . 18971 2 16 . 2 2 3 3 PRO HA H 1 4.973 0.005 . 1 . . . . 640 PRO HA . 18971 2 17 . 2 2 3 3 PRO HB2 H 1 2.013 0.000 . 2 . . . . 640 PRO HB2 . 18971 2 18 . 2 2 3 3 PRO HB3 H 1 2.385 0.000 . 2 . . . . 640 PRO HB3 . 18971 2 19 . 2 2 3 3 PRO HG2 H 1 2.104 0.000 . 2 . . . . 640 PRO HG2 . 18971 2 20 . 2 2 3 3 PRO HG3 H 1 2.005 0.000 . 2 . . . . 640 PRO HG3 . 18971 2 21 . 2 2 3 3 PRO HD2 H 1 3.917 0.000 . 2 . . . . 640 PRO HD2 . 18971 2 22 . 2 2 3 3 PRO HD3 H 1 3.755 0.000 . 2 . . . . 640 PRO HD3 . 18971 2 23 . 2 2 3 3 PRO CA C 13 61.976 0.002 . 1 . . . . 640 PRO CA . 18971 2 24 . 2 2 3 3 PRO CB C 13 30.768 0.047 . 1 . . . . 640 PRO CB . 18971 2 25 . 2 2 3 3 PRO CG C 13 26.803 0.000 . 1 . . . . 640 PRO CG . 18971 2 26 . 2 2 3 3 PRO CD C 13 50.761 0.002 . 1 . . . . 640 PRO CD . 18971 2 27 . 2 2 3 3 PRO N N 15 135.815 0.000 . 1 . . . . 640 PRO N . 18971 2 28 . 2 2 4 4 PRO HA H 1 3.807 0.004 . 1 . . . . 641 PRO HA . 18971 2 29 . 2 2 4 4 PRO HB2 H 1 -0.175 0.000 . 2 . . . . 641 PRO HB2 . 18971 2 30 . 2 2 4 4 PRO HB3 H 1 0.675 0.000 . 2 . . . . 641 PRO HB3 . 18971 2 31 . 2 2 4 4 PRO HG2 H 1 0.510 0.000 . 2 . . . . 641 PRO HG2 . 18971 2 32 . 2 2 4 4 PRO HG3 H 1 1.237 0.000 . 2 . . . . 641 PRO HG3 . 18971 2 33 . 2 2 4 4 PRO HD2 H 1 2.795 0.000 . 2 . . . . 641 PRO HD2 . 18971 2 34 . 2 2 4 4 PRO HD3 H 1 3.203 0.000 . 2 . . . . 641 PRO HD3 . 18971 2 35 . 2 2 4 4 PRO CA C 13 61.324 0.019 . 1 . . . . 641 PRO CA . 18971 2 36 . 2 2 4 4 PRO CB C 13 27.758 0.016 . 1 . . . . 641 PRO CB . 18971 2 37 . 2 2 4 4 PRO CG C 13 25.301 0.004 . 1 . . . . 641 PRO CG . 18971 2 38 . 2 2 4 4 PRO CD C 13 48.833 0.002 . 1 . . . . 641 PRO CD . 18971 2 39 . 2 2 4 4 PRO N N 15 134.373 0.000 . 1 . . . . 641 PRO N . 18971 2 40 . 2 2 5 5 PRO HA H 1 3.869 0.000 . 1 . . . . 642 PRO HA . 18971 2 41 . 2 2 5 5 PRO HB2 H 1 1.108 0.000 . 2 . . . . 642 PRO HB2 . 18971 2 42 . 2 2 5 5 PRO HB3 H 1 1.983 0.000 . 2 . . . . 642 PRO HB3 . 18971 2 43 . 2 2 5 5 PRO HG2 H 1 1.586 0.000 . 2 . . . . 642 PRO HG2 . 18971 2 44 . 2 2 5 5 PRO HG3 H 1 1.346 0.000 . 2 . . . . 642 PRO HG3 . 18971 2 45 . 2 2 5 5 PRO HD2 H 1 2.872 0.000 . 2 . . . . 642 PRO HD2 . 18971 2 46 . 2 2 5 5 PRO HD3 H 1 1.110 0.000 . 2 . . . . 642 PRO HD3 . 18971 2 47 . 2 2 5 5 PRO C C 13 175.181 0.000 . 1 . . . . 642 PRO C . 18971 2 48 . 2 2 5 5 PRO CA C 13 62.946 0.044 . 1 . . . . 642 PRO CA . 18971 2 49 . 2 2 5 5 PRO CB C 13 31.617 0.016 . 1 . . . . 642 PRO CB . 18971 2 50 . 2 2 5 5 PRO CG C 13 27.737 0.005 . 1 . . . . 642 PRO CG . 18971 2 51 . 2 2 5 5 PRO CD C 13 48.721 0.009 . 1 . . . . 642 PRO CD . 18971 2 52 . 2 2 5 5 PRO N N 15 133.903 0.000 . 1 . . . . 642 PRO N . 18971 2 53 . 2 2 6 6 ALA H H 1 8.233 0.001 . 1 . . . . 643 ALA H . 18971 2 54 . 2 2 6 6 ALA HA H 1 4.202 0.016 . 1 . . . . 643 ALA HA . 18971 2 55 . 2 2 6 6 ALA HB1 H 1 1.471 0.020 . 0 . . . . 643 ALA HB . 18971 2 56 . 2 2 6 6 ALA HB2 H 1 1.471 0.020 . 0 . . . . 643 ALA HB . 18971 2 57 . 2 2 6 6 ALA HB3 H 1 1.471 0.020 . 0 . . . . 643 ALA HB . 18971 2 58 . 2 2 6 6 ALA C C 13 179.290 0.000 . 1 . . . . 643 ALA C . 18971 2 59 . 2 2 6 6 ALA CA C 13 51.988 0.008 . 1 . . . . 643 ALA CA . 18971 2 60 . 2 2 6 6 ALA CB C 13 18.829 0.052 . 1 . . . . 643 ALA CB . 18971 2 61 . 2 2 6 6 ALA N N 15 125.535 0.000 . 1 . . . . 643 ALA N . 18971 2 62 . 2 2 7 7 TYR H H 1 9.342 0.010 . 1 . . . . 644 TYR H . 18971 2 63 . 2 2 7 7 TYR HA H 1 3.528 0.009 . 1 . . . . 644 TYR HA . 18971 2 64 . 2 2 7 7 TYR HB2 H 1 2.852 0.005 . 2 . . . . 644 TYR HB2 . 18971 2 65 . 2 2 7 7 TYR HB3 H 1 2.649 0.011 . 2 . . . . 644 TYR HB3 . 18971 2 66 . 2 2 7 7 TYR HD1 H 1 6.656 0.000 . 3 . . . . 644 TYR QD . 18971 2 67 . 2 2 7 7 TYR HD2 H 1 6.656 0.000 . 3 . . . . 644 TYR QD . 18971 2 68 . 2 2 7 7 TYR HE1 H 1 6.479 0.000 . 3 . . . . 644 TYR QE . 18971 2 69 . 2 2 7 7 TYR HE2 H 1 6.479 0.000 . 3 . . . . 644 TYR QE . 18971 2 70 . 2 2 7 7 TYR C C 13 177.550 0.000 . 1 . . . . 644 TYR C . 18971 2 71 . 2 2 7 7 TYR CA C 13 62.376 0.046 . 1 . . . . 644 TYR CA . 18971 2 72 . 2 2 7 7 TYR CB C 13 39.541 0.031 . 1 . . . . 644 TYR CB . 18971 2 73 . 2 2 7 7 TYR CD1 C 13 133.176 0.000 . 3 . . . . 644 TYR CD1 . 18971 2 74 . 2 2 7 7 TYR CD2 C 13 133.176 0.000 . 3 . . . . 644 TYR CD2 . 18971 2 75 . 2 2 7 7 TYR CE1 C 13 118.154 0.000 . 3 . . . . 644 TYR CE1 . 18971 2 76 . 2 2 7 7 TYR CE2 C 13 118.154 0.000 . 3 . . . . 644 TYR CE2 . 18971 2 77 . 2 2 7 7 TYR N N 15 125.349 0.000 . 1 . . . . 644 TYR N . 18971 2 78 . 2 2 8 8 ALA H H 1 8.687 0.011 . 1 . . . . 645 ALA H . 18971 2 79 . 2 2 8 8 ALA HA H 1 4.206 0.013 . 1 . . . . 645 ALA HA . 18971 2 80 . 2 2 8 8 ALA HB1 H 1 1.492 0.009 . 0 . . . . 645 ALA HB . 18971 2 81 . 2 2 8 8 ALA HB2 H 1 1.492 0.009 . 0 . . . . 645 ALA HB . 18971 2 82 . 2 2 8 8 ALA HB3 H 1 1.492 0.009 . 0 . . . . 645 ALA HB . 18971 2 83 . 2 2 8 8 ALA C C 13 178.560 0.000 . 1 . . . . 645 ALA C . 18971 2 84 . 2 2 8 8 ALA CA C 13 54.181 0.026 . 1 . . . . 645 ALA CA . 18971 2 85 . 2 2 8 8 ALA CB C 13 18.961 0.058 . 1 . . . . 645 ALA CB . 18971 2 86 . 2 2 8 8 ALA N N 15 117.672 0.000 . 1 . . . . 645 ALA N . 18971 2 87 . 2 2 9 9 THR H H 1 7.693 0.005 . 1 . . . . 646 THR H . 18971 2 88 . 2 2 9 9 THR HA H 1 4.352 0.012 . 1 . . . . 646 THR HA . 18971 2 89 . 2 2 9 9 THR HB H 1 4.407 0.010 . 1 . . . . 646 THR HB . 18971 2 90 . 2 2 9 9 THR HG21 H 1 1.197 0.008 . 0 . . . . 646 THR QG2 . 18971 2 91 . 2 2 9 9 THR HG22 H 1 1.197 0.008 . 0 . . . . 646 THR QG2 . 18971 2 92 . 2 2 9 9 THR HG23 H 1 1.197 0.008 . 0 . . . . 646 THR QG2 . 18971 2 93 . 2 2 9 9 THR C C 13 175.262 0.000 . 1 . . . . 646 THR C . 18971 2 94 . 2 2 9 9 THR CA C 13 61.898 0.036 . 1 . . . . 646 THR CA . 18971 2 95 . 2 2 9 9 THR CB C 13 69.834 0.059 . 1 . . . . 646 THR CB . 18971 2 96 . 2 2 9 9 THR CG2 C 13 21.815 0.000 . 1 . . . . 646 THR CG2 . 18971 2 97 . 2 2 9 9 THR N N 15 106.520 0.000 . 1 . . . . 646 THR N . 18971 2 98 . 2 2 10 10 LEU H H 1 7.258 0.003 . 1 . . . . 647 LEU H . 18971 2 99 . 2 2 10 10 LEU HA H 1 4.121 0.006 . 1 . . . . 647 LEU HA . 18971 2 100 . 2 2 10 10 LEU HB2 H 1 1.507 0.011 . 2 . . . . 647 LEU HB2 . 18971 2 101 . 2 2 10 10 LEU HB3 H 1 1.301 0.010 . 2 . . . . 647 LEU HB3 . 18971 2 102 . 2 2 10 10 LEU HG H 1 1.705 0.000 . 1 . . . . 647 LEU HG . 18971 2 103 . 2 2 10 10 LEU HD11 H 1 0.532 0.000 . 0 . . . . 647 LEU QD1 . 18971 2 104 . 2 2 10 10 LEU HD12 H 1 0.532 0.000 . 0 . . . . 647 LEU QD1 . 18971 2 105 . 2 2 10 10 LEU HD13 H 1 0.532 0.000 . 0 . . . . 647 LEU QD1 . 18971 2 106 . 2 2 10 10 LEU HD21 H 1 0.738 0.000 . 0 . . . . 647 LEU QD2 . 18971 2 107 . 2 2 10 10 LEU HD22 H 1 0.738 0.000 . 0 . . . . 647 LEU QD2 . 18971 2 108 . 2 2 10 10 LEU HD23 H 1 0.738 0.000 . 0 . . . . 647 LEU QD2 . 18971 2 109 . 2 2 10 10 LEU C C 13 178.035 0.000 . 1 . . . . 647 LEU C . 18971 2 110 . 2 2 10 10 LEU CA C 13 55.833 0.016 . 1 . . . . 647 LEU CA . 18971 2 111 . 2 2 10 10 LEU CB C 13 41.550 0.015 . 1 . . . . 647 LEU CB . 18971 2 112 . 2 2 10 10 LEU CG C 13 25.891 0.000 . 1 . . . . 647 LEU CG . 18971 2 113 . 2 2 10 10 LEU CD1 C 13 26.589 0.000 . 2 . . . . 647 LEU CD1 . 18971 2 114 . 2 2 10 10 LEU CD2 C 13 22.589 0.000 . 2 . . . . 647 LEU CD2 . 18971 2 115 . 2 2 10 10 LEU N N 15 121.221 0.000 . 1 . . . . 647 LEU N . 18971 2 116 . 2 2 11 11 GLY H H 1 8.300 0.011 . 1 . . . . 648 GLY H . 18971 2 117 . 2 2 11 11 GLY HA2 H 1 4.005 0.015 . 2 . . . . 648 GLY HA2 . 18971 2 118 . 2 2 11 11 GLY HA3 H 1 3.849 0.012 . 2 . . . . 648 GLY HA3 . 18971 2 119 . 2 2 11 11 GLY CA C 13 45.252 0.005 . 1 . . . . 648 GLY CA . 18971 2 120 . 2 2 11 11 GLY N N 15 109.251 0.002 . 1 . . . . 648 GLY N . 18971 2 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 18971 _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 600.17 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 10000 _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 27 '2D 1H-15N heteronuclear NOE' . . . 18971 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 MET N N 15 . 1 1 3 3 MET H H 1 0.3418049 0.02888164 . . . 418 M . . 418 M . 18971 1 2 . 1 1 4 4 GLU N N 15 . 1 1 4 4 GLU H H 1 -0.19 0.0067 . . . 419 E . . 419 E . 18971 1 3 . 1 1 5 5 GLN N N 15 . 1 1 5 5 GLN H H 1 0.023 0.0008 . . . 420 Q . . 420 Q . 18971 1 4 . 1 1 6 6 GLY N N 15 . 1 1 6 6 GLY H H 1 0.209 0.0073 . . . 421 G . . 421 G . 18971 1 5 . 1 1 7 7 PHE N N 15 . 1 1 7 7 PHE H H 1 0.411 0.0144 . . . 422 F . . 422 F . 18971 1 6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.575 0.0201 . . . 423 L . . 423 L . 18971 1 7 . 1 1 10 10 LYS N N 15 . 1 1 10 10 LYS H H 1 0.676 0.0237 . . . 425 K . . 425 K . 18971 1 8 . 1 1 12 12 TRP N N 15 . 1 1 12 12 TRP H H 1 0.734 0.0257 . . . 427 W . . 427 W . 18971 1 9 . 1 1 13 13 GLU N N 15 . 1 1 13 13 GLU H H 1 0.723 0.0253 . . . 428 E . . 428 E . 18971 1 10 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.708 0.0248 . . . 429 V . . 429 V . 18971 1 11 . 1 1 15 15 ARG N N 15 . 1 1 15 15 ARG H H 1 0.709 0.0248 . . . 430 R . . 430 R . 18971 1 12 . 1 1 16 16 HIS N N 15 . 1 1 16 16 HIS H H 1 0.676 0.0237 . . . 431 H . . 431 H . 18971 1 13 . 1 1 17 17 ALA N N 15 . 1 1 17 17 ALA H H 1 0.72 0.0252 . . . 432 A . . 432 A . 18971 1 14 . 1 1 19 19 ASN N N 15 . 1 1 19 19 ASN H H 1 0.672 0.0235 . . . 434 N . . 434 N . 18971 1 15 . 1 1 20 20 GLY N N 15 . 1 1 20 20 GLY H H 1 0.693 0.0243 . . . 435 G . . 435 G . 18971 1 16 . 1 1 21 21 ARG N N 15 . 1 1 21 21 ARG H H 1 0.687 0.024 . . . 436 R . . 436 R . 18971 1 17 . 1 1 23 23 PHE N N 15 . 1 1 23 23 PHE H H 1 0.722 0.0253 . . . 438 F . . 438 F . 18971 1 18 . 1 1 24 24 PHE N N 15 . 1 1 24 24 PHE H H 1 0.724 0.0253 . . . 439 F . . 439 F . 18971 1 19 . 1 1 25 25 ILE N N 15 . 1 1 25 25 ILE H H 1 0.717 0.0251 . . . 440 I . . 440 I . 18971 1 20 . 1 1 26 26 ASP N N 15 . 1 1 26 26 ASP H H 1 0.729 0.0255 . . . 441 D . . 441 D . 18971 1 21 . 1 1 27 27 HIS N N 15 . 1 1 27 27 HIS H H 1 0.726 0.0254 . . . 442 H . . 442 H . 18971 1 22 . 1 1 28 28 ASN N N 15 . 1 1 28 28 ASN H H 1 0.723 0.0253 . . . 443 N . . 443 N . 18971 1 23 . 1 1 29 29 THR N N 15 . 1 1 29 29 THR H H 1 0.698 0.0244 . . . 444 T . . 444 T . 18971 1 24 . 1 1 30 30 LYS N N 15 . 1 1 30 30 LYS H H 1 0.734 0.0257 . . . 445 K . . 445 K . 18971 1 25 . 1 1 31 31 THR N N 15 . 1 1 31 31 THR H H 1 0.734 0.0257 . . . 446 T . . 446 T . 18971 1 26 . 1 1 32 32 THR N N 15 . 1 1 32 32 THR H H 1 0.719 0.0252 . . . 447 T . . 447 T . 18971 1 27 . 1 1 34 34 TRP N N 15 . 1 1 34 34 TRP H H 1 0.727 0.0254 . . . 449 W . . 449 W . 18971 1 28 . 1 1 35 35 GLU N N 15 . 1 1 35 35 GLU H H 1 0.715 0.025 . . . 450 E . . 450 E . 18971 1 29 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.7 0.0245 . . . 451 D . . 451 D . 18971 1 30 . 1 1 38 38 ARG N N 15 . 1 1 38 38 ARG H H 1 0.701 0.0245 . . . 453 R . . 453 R . 18971 1 31 . 1 1 39 39 LEU N N 15 . 1 1 39 39 LEU H H 1 0.664 0.0232 . . . 454 L . . 454 L . 18971 1 32 . 1 1 40 40 LYS N N 15 . 1 1 40 40 LYS H H 1 0.41 0.0143 . . . 455 K . . 455 K . 18971 1 33 . 1 1 41 41 ILE N N 15 . 1 1 41 41 ILE H H 1 -0.022 0.0008 . . . 456 I . . 456 I . 18971 1 34 . 1 1 43 43 ALA N N 15 . 1 1 43 43 ALA H H 1 -0.63 0.0221 . . . 458 A . . 458 A . 18971 1 stop_ save_ save_heteronuclear_noe_list_2 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_2 _Heteronucl_NOE_list.Entry_ID 18971 _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 799.857 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 10000 _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 27 '2D 1H-15N heteronuclear NOE' . . . 18971 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 MET N N 15 . 1 1 3 3 MET H H 1 0.40339927 0.03648636 . . . 418 M . . 418 M . 18971 2 2 . 1 1 4 4 GLU N N 15 . 1 1 4 4 GLU H H 1 0.071 0.0025 . . . 419 E . . 419 E . 18971 2 3 . 1 1 5 5 GLN N N 15 . 1 1 5 5 GLN H H 1 0.29 0.0102 . . . 420 Q . . 420 Q . 18971 2 4 . 1 1 6 6 GLY N N 15 . 1 1 6 6 GLY H H 1 0.418 0.0146 . . . 421 G . . 421 G . 18971 2 5 . 1 1 7 7 PHE N N 15 . 1 1 7 7 PHE H H 1 0.569 0.0199 . . . 422 F . . 422 F . 18971 2 6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.714 0.025 . . . 423 L . . 423 L . 18971 2 7 . 1 1 10 10 LYS N N 15 . 1 1 10 10 LYS H H 1 0.75 0.0263 . . . 425 K . . 425 K . 18971 2 8 . 1 1 12 12 TRP N N 15 . 1 1 12 12 TRP H H 1 0.787 0.0275 . . . 427 W . . 427 W . 18971 2 9 . 1 1 13 13 GLU N N 15 . 1 1 13 13 GLU H H 1 0.78 0.0273 . . . 428 E . . 428 E . 18971 2 10 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.823 0.0288 . . . 429 V . . 429 V . 18971 2 11 . 1 1 15 15 ARG N N 15 . 1 1 15 15 ARG H H 1 0.794 0.0278 . . . 430 R . . 430 R . 18971 2 12 . 1 1 16 16 HIS N N 15 . 1 1 16 16 HIS H H 1 0.778 0.0272 . . . 431 H . . 431 H . 18971 2 13 . 1 1 17 17 ALA N N 15 . 1 1 17 17 ALA H H 1 0.79 0.0277 . . . 432 A . . 432 A . 18971 2 14 . 1 1 19 19 ASN N N 15 . 1 1 19 19 ASN H H 1 0.742 0.026 . . . 434 N . . 434 N . 18971 2 15 . 1 1 20 20 GLY N N 15 . 1 1 20 20 GLY H H 1 0.764 0.0267 . . . 435 G . . 435 G . 18971 2 16 . 1 1 21 21 ARG N N 15 . 1 1 21 21 ARG H H 1 0.738 0.0258 . . . 436 R . . 436 R . 18971 2 17 . 1 1 23 23 PHE N N 15 . 1 1 23 23 PHE H H 1 0.785 0.0275 . . . 438 F . . 438 F . 18971 2 18 . 1 1 24 24 PHE N N 15 . 1 1 24 24 PHE H H 1 0.793 0.0278 . . . 439 F . . 439 F . 18971 2 19 . 1 1 25 25 ILE N N 15 . 1 1 25 25 ILE H H 1 0.786 0.0275 . . . 440 I . . 440 I . 18971 2 20 . 1 1 26 26 ASP N N 15 . 1 1 26 26 ASP H H 1 0.808 0.0283 . . . 441 D . . 441 D . 18971 2 21 . 1 1 27 27 HIS N N 15 . 1 1 27 27 HIS H H 1 0.784 0.0274 . . . 442 H . . 442 H . 18971 2 22 . 1 1 28 28 ASN N N 15 . 1 1 28 28 ASN H H 1 0.776 0.0272 . . . 443 N . . 443 N . 18971 2 23 . 1 1 29 29 THR N N 15 . 1 1 29 29 THR H H 1 0.779 0.0273 . . . 444 T . . 444 T . 18971 2 24 . 1 1 30 30 LYS N N 15 . 1 1 30 30 LYS H H 1 0.838 0.0293 . . . 445 K . . 445 K . 18971 2 25 . 1 1 31 31 THR N N 15 . 1 1 31 31 THR H H 1 0.796 0.0279 . . . 446 T . . 446 T . 18971 2 26 . 1 1 32 32 THR N N 15 . 1 1 32 32 THR H H 1 0.811 0.0284 . . . 447 T . . 447 T . 18971 2 27 . 1 1 34 34 TRP N N 15 . 1 1 34 34 TRP H H 1 0.787 0.0275 . . . 449 W . . 449 W . 18971 2 28 . 1 1 35 35 GLU N N 15 . 1 1 35 35 GLU H H 1 0.807 0.0282 . . . 450 E . . 450 E . 18971 2 29 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.781 0.0273 . . . 451 D . . 451 D . 18971 2 30 . 1 1 38 38 ARG N N 15 . 1 1 38 38 ARG H H 1 0.79 0.0277 . . . 453 R . . 453 R . 18971 2 31 . 1 1 39 39 LEU N N 15 . 1 1 39 39 LEU H H 1 0.7 0.0245 . . . 454 L . . 454 L . 18971 2 32 . 1 1 40 40 LYS N N 15 . 1 1 40 40 LYS H H 1 0.541 0.0189 . . . 455 K . . 455 K . 18971 2 33 . 1 1 41 41 ILE N N 15 . 1 1 41 41 ILE H H 1 0.237 0.0083 . . . 456 I . . 456 I . 18971 2 34 . 1 1 43 43 ALA N N 15 . 1 1 43 43 ALA H H 1 -0.573 0.0201 . . . 458 A . . 458 A . 18971 2 stop_ save_ save_heteronuclear_noe_list_3 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_3 _Heteronucl_NOE_list.Entry_ID 18971 _Heteronucl_NOE_list.ID 3 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 899.864 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 10000 _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 27 '2D 1H-15N heteronuclear NOE' . . . 18971 3 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 MET N N 15 . 1 1 3 3 MET H H 1 0.50262984 0.03696412 . . . 418 M . . 418 M . 18971 3 2 . 1 1 4 4 GLU N N 15 . 1 1 4 4 GLU H H 1 0.187 0.0065 . . . 419 E . . 419 E . 18971 3 3 . 1 1 5 5 GLN N N 15 . 1 1 5 5 GLN H H 1 0.311 0.0109 . . . 420 Q . . 420 Q . 18971 3 4 . 1 1 6 6 GLY N N 15 . 1 1 6 6 GLY H H 1 0.431 0.0151 . . . 421 G . . 421 G . 18971 3 5 . 1 1 7 7 PHE N N 15 . 1 1 7 7 PHE H H 1 0.54 0.0189 . . . 422 F . . 422 F . 18971 3 6 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 0.738 0.0258 . . . 423 L . . 423 L . 18971 3 7 . 1 1 10 10 LYS N N 15 . 1 1 10 10 LYS H H 1 0.811 0.0284 . . . 425 K . . 425 K . 18971 3 8 . 1 1 12 12 TRP N N 15 . 1 1 12 12 TRP H H 1 0.86 0.0301 . . . 427 W . . 427 W . 18971 3 9 . 1 1 13 13 GLU N N 15 . 1 1 13 13 GLU H H 1 0.797 0.0279 . . . 428 E . . 428 E . 18971 3 10 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.815 0.0285 . . . 429 V . . 429 V . 18971 3 11 . 1 1 15 15 ARG N N 15 . 1 1 15 15 ARG H H 1 0.793 0.0278 . . . 430 R . . 430 R . 18971 3 12 . 1 1 16 16 HIS N N 15 . 1 1 16 16 HIS H H 1 0.789 0.0276 . . . 431 H . . 431 H . 18971 3 13 . 1 1 17 17 ALA N N 15 . 1 1 17 17 ALA H H 1 0.789 0.0276 . . . 432 A . . 432 A . 18971 3 14 . 1 1 19 19 ASN N N 15 . 1 1 19 19 ASN H H 1 0.768 0.0269 . . . 434 N . . 434 N . 18971 3 15 . 1 1 20 20 GLY N N 15 . 1 1 20 20 GLY H H 1 0.773 0.0271 . . . 435 G . . 435 G . 18971 3 16 . 1 1 21 21 ARG N N 15 . 1 1 21 21 ARG H H 1 0.762 0.0267 . . . 436 R . . 436 R . 18971 3 17 . 1 1 23 23 PHE N N 15 . 1 1 23 23 PHE H H 1 0.804 0.0281 . . . 438 F . . 438 F . 18971 3 18 . 1 1 24 24 PHE N N 15 . 1 1 24 24 PHE H H 1 0.838 0.0293 . . . 439 F . . 439 F . 18971 3 19 . 1 1 25 25 ILE N N 15 . 1 1 25 25 ILE H H 1 0.792 0.0277 . . . 440 I . . 440 I . 18971 3 20 . 1 1 26 26 ASP N N 15 . 1 1 26 26 ASP H H 1 0.8 0.028 . . . 441 D . . 441 D . 18971 3 21 . 1 1 27 27 HIS N N 15 . 1 1 27 27 HIS H H 1 0.797 0.0279 . . . 442 H . . 442 H . 18971 3 22 . 1 1 28 28 ASN N N 15 . 1 1 28 28 ASN H H 1 0.805 0.0282 . . . 443 N . . 443 N . 18971 3 23 . 1 1 29 29 THR N N 15 . 1 1 29 29 THR H H 1 0.805 0.0282 . . . 444 T . . 444 T . 18971 3 24 . 1 1 30 30 LYS N N 15 . 1 1 30 30 LYS H H 1 0.844 0.0295 . . . 445 K . . 445 K . 18971 3 25 . 1 1 31 31 THR N N 15 . 1 1 31 31 THR H H 1 0.826 0.0289 . . . 446 T . . 446 T . 18971 3 26 . 1 1 32 32 THR N N 15 . 1 1 32 32 THR H H 1 0.814 0.0285 . . . 447 T . . 447 T . 18971 3 27 . 1 1 34 34 TRP N N 15 . 1 1 34 34 TRP H H 1 0.804 0.0281 . . . 449 W . . 449 W . 18971 3 28 . 1 1 35 35 GLU N N 15 . 1 1 35 35 GLU H H 1 0.809 0.0283 . . . 450 E . . 450 E . 18971 3 29 . 1 1 36 36 ASP N N 15 . 1 1 36 36 ASP H H 1 0.817 0.0286 . . . 451 D . . 451 D . 18971 3 30 . 1 1 38 38 ARG N N 15 . 1 1 38 38 ARG H H 1 0.83 0.0291 . . . 453 R . . 453 R . 18971 3 31 . 1 1 39 39 LEU N N 15 . 1 1 39 39 LEU H H 1 0.787 0.0275 . . . 454 L . . 454 L . 18971 3 32 . 1 1 40 40 LYS N N 15 . 1 1 40 40 LYS H H 1 0.539 0.0189 . . . 455 K . . 455 K . 18971 3 33 . 1 1 41 41 ILE N N 15 . 1 1 41 41 ILE H H 1 0.378 0.0132 . . . 456 I . . 456 I . 18971 3 34 . 1 1 43 43 ALA N N 15 . 1 1 43 43 ALA H H 1 -0.072 0.0025 . . . 458 A . . 458 A . 18971 3 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 18971 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600.17 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 26 '2D 1H-15N R1 relaxation' . . . 18971 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 MET N N 15 1.762 0.0617 . . 418 M . 18971 1 2 . 1 1 4 4 GLU N N 15 1.42 0.0497 . . 419 E . 18971 1 3 . 1 1 5 5 GLN N N 15 1.564 0.0547 . . 420 Q . 18971 1 4 . 1 1 6 6 GLY N N 15 1.666 0.0583 . . 421 G . 18971 1 5 . 1 1 7 7 PHE N N 15 1.795 0.0628 . . 422 F . 18971 1 6 . 1 1 8 8 LEU N N 15 1.956 0.0685 . . 423 L . 18971 1 7 . 1 1 10 10 LYS N N 15 1.983 0.0694 . . 425 K . 18971 1 8 . 1 1 12 12 TRP N N 15 2.118 0.0741 . . 427 W . 18971 1 9 . 1 1 13 13 GLU N N 15 2.106 0.0737 . . 428 E . 18971 1 10 . 1 1 14 14 VAL N N 15 2.119 0.0742 . . 429 V . 18971 1 11 . 1 1 15 15 ARG N N 15 2.181 0.1371 . . 430 R . 18971 1 12 . 1 1 16 16 HIS N N 15 1.998 0.0699 . . 431 H . 18971 1 13 . 1 1 17 17 ALA N N 15 2.114 0.074 . . 432 A . 18971 1 14 . 1 1 19 19 ASN N N 15 1.957 0.0685 . . 434 N . 18971 1 15 . 1 1 20 20 GLY N N 15 2.148 0.0752 . . 435 G . 18971 1 16 . 1 1 21 21 ARG N N 15 2.042 0.0715 . . 436 R . 18971 1 17 . 1 1 23 23 PHE N N 15 2.228 0.078 . . 438 F . 18971 1 18 . 1 1 24 24 PHE N N 15 2.213 0.0775 . . 439 F . 18971 1 19 . 1 1 25 25 ILE N N 15 2.139 0.0749 . . 440 I . 18971 1 20 . 1 1 26 26 ASP N N 15 2.13 0.0746 . . 441 D . 18971 1 21 . 1 1 27 27 HIS N N 15 2.155 0.0754 . . 442 H . 18971 1 22 . 1 1 28 28 ASN N N 15 2.205 0.0772 . . 443 N . 18971 1 23 . 1 1 29 29 THR N N 15 2.061 0.0721 . . 444 T . 18971 1 24 . 1 1 30 30 LYS N N 15 2.196 0.0769 . . 445 K . 18971 1 25 . 1 1 31 31 THR N N 15 2.12 0.0742 . . 446 T . 18971 1 26 . 1 1 32 32 THR N N 15 2.053 0.0719 . . 447 T . 18971 1 27 . 1 1 34 34 TRP N N 15 2.206 0.0772 . . 449 W . 18971 1 28 . 1 1 35 35 GLU N N 15 2.189 0.0766 . . 450 E . 18971 1 29 . 1 1 36 36 ASP N N 15 2.035 0.0712 . . 451 D . 18971 1 30 . 1 1 38 38 ARG N N 15 2.166 0.0758 . . 453 R . 18971 1 31 . 1 1 39 39 LEU N N 15 2.065 0.0723 . . 454 L . 18971 1 32 . 1 1 40 40 LYS N N 15 1.899 0.0665 . . 455 K . 18971 1 33 . 1 1 41 41 ILE N N 15 1.59 0.0557 . . 456 I . 18971 1 34 . 1 1 43 43 ALA N N 15 0.94 0.0329 . . 458 A . 18971 1 stop_ save_ save_heteronuclear_T1_list_2 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_2 _Heteronucl_T1_list.Entry_ID 18971 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 799.857 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 26 '2D 1H-15N R1 relaxation' . . . 18971 2 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 MET N N 15 1.621 0.0567 . . 418 M . 18971 2 2 . 1 1 4 4 GLU N N 15 1.444 0.0505 . . 419 E . 18971 2 3 . 1 1 5 5 GLN N N 15 1.528 0.0535 . . 420 Q . 18971 2 4 . 1 1 6 6 GLY N N 15 1.598 0.0559 . . 421 G . 18971 2 5 . 1 1 7 7 PHE N N 15 1.636 0.0573 . . 422 F . 18971 2 6 . 1 1 8 8 LEU N N 15 1.714 0.06 . . 423 L . 18971 2 7 . 1 1 10 10 LYS N N 15 1.641 0.0574 . . 425 K . 18971 2 8 . 1 1 12 12 TRP N N 15 1.747 0.0611 . . 427 W . 18971 2 9 . 1 1 13 13 GLU N N 15 1.69 0.0592 . . 428 E . 18971 2 10 . 1 1 14 14 VAL N N 15 1.735 0.0607 . . 429 V . 18971 2 11 . 1 1 15 15 ARG N N 15 1.784 0.0624 . . 430 R . 18971 2 12 . 1 1 16 16 HIS N N 15 1.656 0.058 . . 431 H . 18971 2 13 . 1 1 17 17 ALA N N 15 1.715 0.06 . . 432 A . 18971 2 14 . 1 1 19 19 ASN N N 15 1.686 0.059 . . 434 N . 18971 2 15 . 1 1 20 20 GLY N N 15 1.748 0.0612 . . 435 G . 18971 2 16 . 1 1 21 21 ARG N N 15 1.686 0.059 . . 436 R . 18971 2 17 . 1 1 23 23 PHE N N 15 1.833 0.0642 . . 438 F . 18971 2 18 . 1 1 24 24 PHE N N 15 1.768 0.0619 . . 439 F . 18971 2 19 . 1 1 25 25 ILE N N 15 1.719 0.0602 . . 440 I . 18971 2 20 . 1 1 26 26 ASP N N 15 1.687 0.059 . . 441 D . 18971 2 21 . 1 1 27 27 HIS N N 15 1.741 0.0609 . . 442 H . 18971 2 22 . 1 1 28 28 ASN N N 15 1.822 0.0638 . . 443 N . 18971 2 23 . 1 1 29 29 THR N N 15 1.672 0.0585 . . 444 T . 18971 2 24 . 1 1 30 30 LYS N N 15 1.836 0.0643 . . 445 K . 18971 2 25 . 1 1 31 31 THR N N 15 1.705 0.0597 . . 446 T . 18971 2 26 . 1 1 32 32 THR N N 15 1.712 0.0599 . . 447 T . 18971 2 27 . 1 1 34 34 TRP N N 15 1.801 0.063 . . 449 W . 18971 2 28 . 1 1 35 35 GLU N N 15 1.754 0.0614 . . 450 E . 18971 2 29 . 1 1 36 36 ASP N N 15 1.651 0.0578 . . 451 D . 18971 2 30 . 1 1 38 38 ARG N N 15 1.767 0.0618 . . 453 R . 18971 2 31 . 1 1 39 39 LEU N N 15 1.715 0.06 . . 454 L . 18971 2 32 . 1 1 40 40 LYS N N 15 1.698 0.0594 . . 455 K . 18971 2 33 . 1 1 41 41 ILE N N 15 1.53 0.0536 . . 456 I . 18971 2 34 . 1 1 43 43 ALA N N 15 1.027 0.0359 . . 458 A . 18971 2 stop_ save_ save_heteronuclear_T1_list_3 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_3 _Heteronucl_T1_list.Entry_ID 18971 _Heteronucl_T1_list.ID 3 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 899.864 _Heteronucl_T1_list.T1_coherence_type Sz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 26 '2D 1H-15N R1 relaxation' . . . 18971 3 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 MET N N 15 1.577 0.0552 . . 418 M . 18971 3 2 . 1 1 4 4 GLU N N 15 1.391 0.0487 . . 419 E . 18971 3 3 . 1 1 5 5 GLN N N 15 1.534 0.0537 . . 420 Q . 18971 3 4 . 1 1 6 6 GLY N N 15 1.609 0.0563 . . 421 G . 18971 3 5 . 1 1 7 7 PHE N N 15 1.607 0.0562 . . 422 F . 18971 3 6 . 1 1 8 8 LEU N N 15 1.619 0.0567 . . 423 L . 18971 3 7 . 1 1 10 10 LYS N N 15 1.523 0.0533 . . 425 K . 18971 3 8 . 1 1 12 12 TRP N N 15 1.607 0.0562 . . 427 W . 18971 3 9 . 1 1 13 13 GLU N N 15 1.547 0.0541 . . 428 E . 18971 3 10 . 1 1 14 14 VAL N N 15 1.61 0.0564 . . 429 V . 18971 3 11 . 1 1 15 15 ARG N N 15 1.642 0.0575 . . 430 R . 18971 3 12 . 1 1 16 16 HIS N N 15 1.54 0.0539 . . 431 H . 18971 3 13 . 1 1 17 17 ALA N N 15 1.593 0.0558 . . 432 A . 18971 3 14 . 1 1 19 19 ASN N N 15 1.568 0.0549 . . 434 N . 18971 3 15 . 1 1 20 20 GLY N N 15 1.626 0.0569 . . 435 G . 18971 3 16 . 1 1 21 21 ARG N N 15 1.612 0.0564 . . 436 R . 18971 3 17 . 1 1 23 23 PHE N N 15 1.723 0.0603 . . 438 F . 18971 3 18 . 1 1 24 24 PHE N N 15 1.647 0.0576 . . 439 F . 18971 3 19 . 1 1 25 25 ILE N N 15 1.586 0.0555 . . 440 I . 18971 3 20 . 1 1 26 26 ASP N N 15 1.593 0.0558 . . 441 D . 18971 3 21 . 1 1 27 27 HIS N N 15 1.588 0.0556 . . 442 H . 18971 3 22 . 1 1 28 28 ASN N N 15 1.755 0.0614 . . 443 N . 18971 3 23 . 1 1 29 29 THR N N 15 1.576 0.0552 . . 444 T . 18971 3 24 . 1 1 30 30 LYS N N 15 1.655 0.0579 . . 445 K . 18971 3 25 . 1 1 31 31 THR N N 15 1.617 0.0566 . . 446 T . 18971 3 26 . 1 1 32 32 THR N N 15 1.594 0.0558 . . 447 T . 18971 3 27 . 1 1 34 34 TRP N N 15 1.672 0.0585 . . 449 W . 18971 3 28 . 1 1 35 35 GLU N N 15 1.693 0.0593 . . 450 E . 18971 3 29 . 1 1 36 36 ASP N N 15 1.577 0.0552 . . 451 D . 18971 3 30 . 1 1 38 38 ARG N N 15 1.637 0.0573 . . 453 R . 18971 3 31 . 1 1 39 39 LEU N N 15 1.591 0.0557 . . 454 L . 18971 3 32 . 1 1 40 40 LYS N N 15 1.657 0.058 . . 455 K . 18971 3 33 . 1 1 41 41 ILE N N 15 1.538 0.0538 . . 456 I . 18971 3 34 . 1 1 43 43 ALA N N 15 1.063 0.0372 . . 458 A . 18971 3 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 18971 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 600.17 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 25 '2D 1H-15N R2 relaxation' . . . 18971 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 MET N N 15 3.72 0.268 . . . . 418 M . 18971 1 2 . 1 1 4 4 GLU N N 15 2.51 0.0878 . . . . 419 E . 18971 1 3 . 1 1 5 5 GLN N N 15 2.94 0.1029 . . . . 420 Q . 18971 1 4 . 1 1 6 6 GLY N N 15 3.34 0.1169 . . . . 421 G . 18971 1 5 . 1 1 7 7 PHE N N 15 4.03 0.1411 . . . . 422 F . 18971 1 6 . 1 1 8 8 LEU N N 15 5.02 0.1757 . . . . 423 L . 18971 1 7 . 1 1 10 10 LYS N N 15 5.67 0.1985 . . . . 425 K . 18971 1 8 . 1 1 12 12 TRP N N 15 6.85 0.2398 . . . . 427 W . 18971 1 9 . 1 1 13 13 GLU N N 15 6.09 0.2132 . . . . 428 E . 18971 1 10 . 1 1 14 14 VAL N N 15 5.96 0.2086 . . . . 429 V . 18971 1 11 . 1 1 15 15 ARG N N 15 7.87 0.2755 . . . . 430 R . 18971 1 12 . 1 1 16 16 HIS N N 15 5.73 0.2006 . . . . 431 H . 18971 1 13 . 1 1 17 17 ALA N N 15 5.85 0.2048 . . . . 432 A . 18971 1 14 . 1 1 19 19 ASN N N 15 5.93 0.2076 . . . . 434 N . 18971 1 15 . 1 1 20 20 GLY N N 15 5.78 0.2023 . . . . 435 G . 18971 1 16 . 1 1 21 21 ARG N N 15 6.26 0.2191 . . . . 436 R . 18971 1 17 . 1 1 23 23 PHE N N 15 6.24 0.2184 . . . . 438 F . 18971 1 18 . 1 1 24 24 PHE N N 15 6.46 0.2261 . . . . 439 F . 18971 1 19 . 1 1 25 25 ILE N N 15 6.7 0.2345 . . . . 440 I . 18971 1 20 . 1 1 26 26 ASP N N 15 6.17 0.216 . . . . 441 D . 18971 1 21 . 1 1 27 27 HIS N N 15 6.29 0.2202 . . . . 442 H . 18971 1 22 . 1 1 28 28 ASN N N 15 6.49 0.2272 . . . . 443 N . 18971 1 23 . 1 1 29 29 THR N N 15 8.2 0.287 . . . . 444 T . 18971 1 24 . 1 1 30 30 LYS N N 15 6.79 0.2377 . . . . 445 K . 18971 1 25 . 1 1 31 31 THR N N 15 8.34 0.2919 . . . . 446 T . 18971 1 26 . 1 1 32 32 THR N N 15 9.92 0.3472 . . . . 447 T . 18971 1 27 . 1 1 34 34 TRP N N 15 6.21 0.2174 . . . . 449 W . 18971 1 28 . 1 1 35 35 GLU N N 15 6.53 0.2286 . . . . 450 E . 18971 1 29 . 1 1 36 36 ASP N N 15 5.63 0.1971 . . . . 451 D . 18971 1 30 . 1 1 38 38 ARG N N 15 5.96 0.2086 . . . . 453 R . 18971 1 31 . 1 1 39 39 LEU N N 15 5.83 0.2041 . . . . 454 L . 18971 1 32 . 1 1 40 40 LYS N N 15 3.91 0.1369 . . . . 455 K . 18971 1 33 . 1 1 41 41 ILE N N 15 2.59 0.0907 . . . . 456 I . 18971 1 34 . 1 1 43 43 ALA N N 15 1.05 0.0368 . . . . 458 A . 18971 1 stop_ save_ save_heteronuclear_T2_list_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_2 _Heteronucl_T2_list.Entry_ID 18971 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 799.857 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 28 '2D 1H-15N R1rho relaxation' . . . 18971 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 MET N N 15 4.301 0.1505 . . . . 418 M . 18971 2 2 . 1 1 4 4 GLU N N 15 2.982 0.1044 . . . . 419 E . 18971 2 3 . 1 1 5 5 GLN N N 15 3.2 0.112 . . . . 420 Q . 18971 2 4 . 1 1 6 6 GLY N N 15 3.615 0.1265 . . . . 421 G . 18971 2 5 . 1 1 7 7 PHE N N 15 4.463 0.1562 . . . . 422 F . 18971 2 6 . 1 1 8 8 LEU N N 15 5.912 0.2069 . . . . 423 L . 18971 2 7 . 1 1 10 10 LYS N N 15 6.415 0.2245 . . . . 425 K . 18971 2 8 . 1 1 12 12 TRP N N 15 8.318 0.2911 . . . . 427 W . 18971 2 9 . 1 1 13 13 GLU N N 15 6.929 0.2425 . . . . 428 E . 18971 2 10 . 1 1 14 14 VAL N N 15 6.724 0.2353 . . . . 429 V . 18971 2 11 . 1 1 15 15 ARG N N 15 7.413 0.2595 . . . . 430 R . 18971 2 12 . 1 1 16 16 HIS N N 15 6.673 0.2336 . . . . 431 H . 18971 2 13 . 1 1 17 17 ALA N N 15 7.067 0.2473 . . . . 432 A . 18971 2 14 . 1 1 19 19 ASN N N 15 7.531 0.2636 . . . . 434 N . 18971 2 15 . 1 1 20 20 GLY N N 15 6.573 0.2301 . . . . 435 G . 18971 2 16 . 1 1 21 21 ARG N N 15 7.001 0.245 . . . . 436 R . 18971 2 17 . 1 1 23 23 PHE N N 15 7.027 0.2459 . . . . 438 F . 18971 2 18 . 1 1 24 24 PHE N N 15 7.974 0.2791 . . . . 439 F . 18971 2 19 . 1 1 25 25 ILE N N 15 6.855 0.2399 . . . . 440 I . 18971 2 20 . 1 1 26 26 ASP N N 15 6.969 0.2439 . . . . 441 D . 18971 2 21 . 1 1 27 27 HIS N N 15 7.304 0.2556 . . . . 442 H . 18971 2 22 . 1 1 28 28 ASN N N 15 8.092 0.2832 . . . . 443 N . 18971 2 23 . 1 1 29 29 THR N N 15 15.35 0.5373 . . . . 444 T . 18971 2 24 . 1 1 30 30 LYS N N 15 8.539 0.2989 . . . . 445 K . 18971 2 25 . 1 1 31 31 THR N N 15 13.761 0.4816 . . . . 446 T . 18971 2 26 . 1 1 32 32 THR N N 15 17.396 0.6089 . . . . 447 T . 18971 2 27 . 1 1 34 34 TRP N N 15 7.051 0.2468 . . . . 449 W . 18971 2 28 . 1 1 35 35 GLU N N 15 7.993 0.2798 . . . . 450 E . 18971 2 29 . 1 1 36 36 ASP N N 15 6.805 0.2382 . . . . 451 D . 18971 2 30 . 1 1 38 38 ARG N N 15 6.591 0.2307 . . . . 453 R . 18971 2 31 . 1 1 39 39 LEU N N 15 6.693 0.2343 . . . . 454 L . 18971 2 32 . 1 1 40 40 LYS N N 15 4.477 0.1567 . . . . 455 K . 18971 2 33 . 1 1 41 41 ILE N N 15 3.003 0.1051 . . . . 456 I . 18971 2 34 . 1 1 43 43 ALA N N 15 1.699 0.0595 . . . . 458 A . 18971 2 stop_ save_ save_heteronuclear_T2_list_3 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_3 _Heteronucl_T2_list.Entry_ID 18971 _Heteronucl_T2_list.ID 3 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'no temperature control applied' _Heteronucl_T2_list.Spectrometer_frequency_1H 899.864 _Heteronucl_T2_list.T2_coherence_type S(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 28 '2D 1H-15N R1rho relaxation' . . . 18971 3 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 MET N N 15 4.801 0.168 . . . . 418 M . 18971 3 2 . 1 1 4 4 GLU N N 15 2.911 0.1019 . . . . 419 E . 18971 3 3 . 1 1 5 5 GLN N N 15 3.483 0.1219 . . . . 420 Q . 18971 3 4 . 1 1 6 6 GLY N N 15 3.814 0.1335 . . . . 421 G . 18971 3 5 . 1 1 7 7 PHE N N 15 4.99 0.1747 . . . . 422 F . 18971 3 6 . 1 1 8 8 LEU N N 15 6.257 0.219 . . . . 423 L . 18971 3 7 . 1 1 10 10 LYS N N 15 6.994 0.2448 . . . . 425 K . 18971 3 8 . 1 1 12 12 TRP N N 15 8.972 0.314 . . . . 427 W . 18971 3 9 . 1 1 13 13 GLU N N 15 7.607 0.2662 . . . . 428 E . 18971 3 10 . 1 1 14 14 VAL N N 15 7.517 0.2631 . . . . 429 V . 18971 3 11 . 1 1 15 15 ARG N N 15 7.82 0.2737 . . . . 430 R . 18971 3 12 . 1 1 16 16 HIS N N 15 7.477 0.2617 . . . . 431 H . 18971 3 13 . 1 1 17 17 ALA N N 15 7.158 0.2505 . . . . 432 A . 18971 3 14 . 1 1 19 19 ASN N N 15 8.469 0.2964 . . . . 434 N . 18971 3 15 . 1 1 20 20 GLY N N 15 6.785 0.2375 . . . . 435 G . 18971 3 16 . 1 1 21 21 ARG N N 15 7.561 0.2646 . . . . 436 R . 18971 3 17 . 1 1 23 23 PHE N N 15 7.576 0.2652 . . . . 438 F . 18971 3 18 . 1 1 24 24 PHE N N 15 8.687 0.304 . . . . 439 F . 18971 3 19 . 1 1 25 25 ILE N N 15 7.18 0.2513 . . . . 440 I . 18971 3 20 . 1 1 26 26 ASP N N 15 7.255 0.2539 . . . . 441 D . 18971 3 21 . 1 1 27 27 HIS N N 15 7.634 0.2672 . . . . 442 H . 18971 3 22 . 1 1 28 28 ASN N N 15 8.92 0.3122 . . . . 443 N . 18971 3 23 . 1 1 29 29 THR N N 15 17.887 0.626 . . . . 444 T . 18971 3 24 . 1 1 30 30 LYS N N 15 10.135 0.3547 . . . . 445 K . 18971 3 25 . 1 1 31 31 THR N N 15 15.561 0.5446 . . . . 446 T . 18971 3 26 . 1 1 32 32 THR N N 15 19.882 0.6959 . . . . 447 T . 18971 3 27 . 1 1 34 34 TRP N N 15 7.449 0.2607 . . . . 449 W . 18971 3 28 . 1 1 35 35 GLU N N 15 8.675 0.3036 . . . . 450 E . 18971 3 29 . 1 1 36 36 ASP N N 15 7.433 0.2602 . . . . 451 D . 18971 3 30 . 1 1 38 38 ARG N N 15 7.279 0.2548 . . . . 453 R . 18971 3 31 . 1 1 39 39 LEU N N 15 7.125 0.2494 . . . . 454 L . 18971 3 32 . 1 1 40 40 LYS N N 15 4.613 0.1615 . . . . 455 K . 18971 3 33 . 1 1 41 41 ILE N N 15 3.002 0.1051 . . . . 456 I . 18971 3 34 . 1 1 43 43 ALA N N 15 1.501 0.0525 . . . . 458 A . 18971 3 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 18971 _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 s-1 _Order_parameter_list.Details . _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 25 '2D 1H-15N R2 relaxation' . . . 18971 1 26 '2D 1H-15N R1 relaxation' . . . 18971 1 27 '2D 1H-15N heteronuclear NOE' . . . 18971 1 28 '2D 1H-15N R1rho relaxation' . . . 18971 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 MET N N 15 0.440597687156 0.0357313062041 6.2623484774e-11 1.01110367948e-11 . . . . . . . 0.672680209918 . . . . . . . . . . 418 MET N 18971 1 2 . 1 1 4 4 GLU N N 15 0.227604852994 0.0172959761929 7.00267236959e-11 5.49499830359e-12 . . . . . . . 0.590889792695 . . . . . . . . . . 419 GLU N 18971 1 3 . 1 1 5 5 GLN N N 15 0.270826100298 0.0186130997601 6.16409642709e-11 5.66288528675e-12 . . . . . . . 0.643316974466 . . . . . . . . . . 420 GLN N 18971 1 4 . 1 1 6 6 GLY N N 15 0.141363958497 0.0121922897408 5.73442680638e-11 4.48158777457e-12 . . . . . . . 0.637421262758 . . . . . . . . . . 421 GLY N 18971 1 5 . 1 1 7 7 PHE N N 15 0.395126894221 0.0267820254677 4.77719892615e-11 5.77617805441e-12 . . . . . . . 0.698657947928 . . . . . . . . . . 422 PHE N 18971 1 6 . 1 1 8 8 LEU N N 15 0.604054496608 0.0243258641817 . . . . . . . . . 0.834172126739 . . . . . . . . . . 423 LEU N 18971 1 7 . 1 1 10 10 LYS N N 15 0.49251503262 0.024690270723 . . . . . . . . . 0.808180592116 . . . . . . . . . . 425 LYS N 18971 1 8 . 1 1 12 12 TRP N N 15 0.814265592399 0.0158290919601 . . . . . . . . . . . . . . . . . . . . 427 TRP N 18971 1 9 . 1 1 13 13 GLU N N 15 0.779973681798 0.0155810651953 . . . . . . . . . . . . . . . . . . . . 428 GLU N 18971 1 10 . 1 1 14 14 VAL N N 15 0.839964115258 0.0122469770522 . . . . . . . . . . . . . . . . . . . . 429 VAL N 18971 1 11 . 1 1 15 15 ARG N N 15 0.901192719912 0.0131489024196 . . . . . . . . . . . . . . . . . . . . 430 ARG N 18971 1 12 . 1 1 16 16 HIS N N 15 0.668420865842 0.101837404465 . . . . . . . . . 0.80224883253 . . . . . . . . . . 431 HIS N 18971 1 13 . 1 1 17 17 ALA N N 15 0.830243155977 0.011818073244 . . . . . . . . . . . . . . . . . . . . 432 ALA N 18971 1 14 . 1 1 19 19 ASN N N 15 0.281728352326 0.139544163606 1.42194419602e-11 6.56821120804e-12 . . . . . . . 0.733678471505 . . . . . . . . . . 434 ASN N 18971 1 15 . 1 1 20 20 GLY N N 15 0.79810417277 0.0165557683816 . . . . . . . . . . . . . . . . . . . . 435 GLY N 18971 1 16 . 1 1 21 21 ARG N N 15 0.775641391981 0.0154488791427 . . . . . . . . . . . . . . . . . . . . 436 ARG N 18971 1 17 . 1 1 23 23 PHE N N 15 0.669306394072 0.0390475584034 . . . . . . . . . 0.895825998597 . . . . . . . . . . 438 PHE N 18971 1 18 . 1 1 24 24 PHE N N 15 0.861185924272 0.0168559955357 . . . . . . . . . . . . . . . . . . . . 439 PHE N 18971 1 19 . 1 1 25 25 ILE N N 15 0.799675298069 0.0158101349842 . . . . . . . . . . . . . . . . . . . . 440 ILE N 18971 1 20 . 1 1 26 26 ASP N N 15 0.790791432043 0.015840498816 . . . . . . . . . . . . . . . . . . . . 441 ASP N 18971 1 21 . 1 1 27 27 HIS N N 15 0.795930483447 0.0160813816191 . . . . . . . . . . . . . . . . . . . . 442 HIS N 18971 1 22 . 1 1 28 28 ASN N N 15 0.834642865758 0.0183653688377 . . . . . . . . . . . . . . . . . . . . 443 ASN N 18971 1 23 . 1 1 29 29 THR N N 15 0.755443958301 0.0162244614379 . . . . . . . . . . . . . . . . . . . . 444 THR N 18971 1 24 . 1 1 30 30 LYS N N 15 0.823975541596 0.0172269359011 . . . . . . . . . . . . . . . . . . . . 445 LYS N 18971 1 25 . 1 1 31 31 THR N N 15 0.83961937472 0.0167781075743 . . . . . . . . . . . . . . . . . . . . 446 THR N 18971 1 26 . 1 1 33 33 THR N N 15 0.773388267134 0.0150844021985 . . . . . . . . . . . . . . . . . . . . 447 THR N 18971 1 27 . 1 1 34 34 TRP N N 15 0.862623296202 0.0124994758152 . . . . . . . . . . . . . . . . . . . . 449 TRP N 18971 1 28 . 1 1 35 35 GLU N N 15 0.828109146945 0.0163657158235 . . . . . . . . . . . . . . . . . . . . 450 GLU N 18971 1 29 . 1 1 36 36 ASP N N 15 0.770341653512 0.0155502100377 . . . . . . . . . . . . . . . . . . . . 451 ASP N 18971 1 30 . 1 1 38 38 ARG N N 15 0.406329822177 0.0370449743705 . . . . . . . . . 0.844104522909 . . . . . . . . . . 453 ARG N 18971 1 31 . 1 1 39 39 LEU N N 15 0.565575818354 0.0388061612566 2.59906721581e-11 1.1029463501e-11 . . . . . . . 0.82356742375 . . . . . . . . . . 454 LEU N 18971 1 32 . 1 1 40 40 LYS N N 15 0.276878929778 0.0358330606892 5.67726941015e-11 5.74004501402e-12 . . . . . . . 0.690225890004 . . . . . . . . . . 455 LYS N 18971 1 33 . 1 1 41 41 ILE N N 15 0.174714536734 0.0167544957019 5.83170638269e-11 4.95659033922e-12 . . . . . . . 0.642324767021 . . . . . . . . . . 456 ILE N 18971 1 34 . 1 1 43 43 ALA N N 15 -1.66717745995e-12 0.0134300856254 4.38775812594e-11 2.26161295984e-12 . . . . . . . 0.407545879062 . . . . . . . . . . 458 ALA N 18971 1 stop_ save_