data_4963 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4963 _Entry.Title ; Chemical Shift Assignments and Coupling Constants for the rat Nedd4 WWIII domain - rat ENaC bP2 Peptide Complex ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2001-02-27 _Entry.Accession_date 2001-02-27 _Entry.Last_release_date 2001-04-30 _Entry.Original_release_date 2001-04-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; Chemical shifts (1H, 15N and 13C) and coupling constants were measure for both components (JHNHA, JHAHB, long-range JCC) of the complex and are reported in this deposition. ; _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 Voula Kanelis . . . 4963 2 Daniela Rotin . . . 4963 3 Julie Forman-Kay . D. . 4963 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4963 coupling_constants 4 4963 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 447 4963 '13C chemical shifts' 281 4963 '15N chemical shifts' 76 4963 'coupling constants' 89 4963 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2001-04-30 2001-02-26 original author . 4963 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4963 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Chemical Shift Assignments and Coupling Constants for the rat Nedd4 WWIII domain - rat ENaC bP2 Peptide Complex ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue 5 _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 407 _Citation.Page_last 412 _Citation.Year 2001 _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 Voula Kanelis . . . 4963 1 2 Daniela Rotin . . . 4963 1 3 Julie Forman-Kay . D. . 4963 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'WW domains' 4963 1 'PY Motif' 4963 1 Nedd4 4963 1 ENaC 4963 1 'bP2 peptide' 4963 1 proline-rich 4963 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_rNedd4_WWIII_domain_rENaC_bP2_peptide_complex _Assembly.Sf_category assembly _Assembly.Sf_framecode rNedd4_WWIII_domain_rENaC_bP2_peptide_complex _Assembly.Entry_ID 4963 _Assembly.ID 1 _Assembly.Name 'Rat Nedd4 WWIII domain - ENaC bP2 Peptide Complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID complex 4963 1 stop_ 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 'rNedd4 WWIII domain' 1 $W . . . native . . . . . 4963 1 2 'rENaC bP2 peptide' 2 $B . . . native . . . . . 4963 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Rat Nedd4 WWIII domain - ENaC bP2 Peptide Complex' system 4963 1 'rNedd4 WWIII domain - rENaC bP2 peptide complex' abbreviation 4963 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; Nedd4 is a ubiquitin protein ligase WW domains of Nedd4 bind PY motif-containing regions in target molecules, including ENaC. ENaC is an ameloride-sensitive sodium channel located on the apical membrane of polarized epithelia. Nedd4 WW domains bind ENaC PY motifs and Nedd4 is a suppressor of ENaC that regukates channel stability at the plasma membrane, likely by ubiquitination. ; 4963 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_W _Entity.Sf_category entity _Entity.Sf_framecode W _Entity.Entry_ID 4963 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'rat Nedd4 WWIII domain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSPVDSNDLGPLPPGWEERT HTDGRVFFINHNIKKTQWED PRMQNVAITG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5659 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The N-terminal GS sequence is dervied from the pGEX4T2 vector and is not part of the natural sequence of rat Nedd4. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1I5H . "Solution Structure Of The Rnedd4 Wwiii Domain-Renac Bp2 Peptide Complex" . . . . . 100.00 17 100.00 100.00 2.06e-01 . . . . 4963 1 2 no EMBL CAA10572 . "epithelial sodium channel, beta subunit [Oryctolagus cuniculus]" . . . . . 82.35 641 100.00 100.00 2.99e+00 . . . . 4963 1 3 no GB EPQ17691 . "Amiloride-sensitive sodium channel subunit beta [Myotis brandtii]" . . . . . 88.24 619 100.00 100.00 6.42e-01 . . . . 4963 1 4 no REF NP_001076244 . "amiloride-sensitive sodium channel subunit beta [Oryctolagus cuniculus]" . . . . . 82.35 641 100.00 100.00 2.99e+00 . . . . 4963 1 5 no REF XP_005882394 . "PREDICTED: amiloride-sensitive sodium channel subunit beta [Myotis brandtii]" . . . . . 88.24 657 100.00 100.00 6.28e-01 . . . . 4963 1 6 no REF XP_006753700 . "PREDICTED: amiloride-sensitive sodium channel subunit beta [Myotis davidii]" . . . . . 88.24 613 100.00 100.00 3.66e-01 . . . . 4963 1 7 no REF XP_007986058 . "PREDICTED: amiloride-sensitive sodium channel subunit beta isoform X1 [Chlorocebus sabaeus]" . . . . . 82.35 774 100.00 100.00 3.41e+00 . . . . 4963 1 8 no SP O97742 . "RecName: Full=Amiloride-sensitive sodium channel subunit beta; AltName: Full=Beta-NaCH; AltName: Full=Epithelial Na(+) channel " . . . . . 82.35 641 100.00 100.00 2.99e+00 . . . . 4963 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'rat Nedd4 WWIII domain' common 4963 1 'rNedd4 WWIII domain' abbreviation 4963 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 . GLY . 4963 1 2 . SER . 4963 1 3 . PRO . 4963 1 4 . VAL . 4963 1 5 . ASP . 4963 1 6 . SER . 4963 1 7 . ASN . 4963 1 8 . ASP . 4963 1 9 . LEU . 4963 1 10 . GLY . 4963 1 11 . PRO . 4963 1 12 . LEU . 4963 1 13 . PRO . 4963 1 14 . PRO . 4963 1 15 . GLY . 4963 1 16 . TRP . 4963 1 17 . GLU . 4963 1 18 . GLU . 4963 1 19 . ARG . 4963 1 20 . THR . 4963 1 21 . HIS . 4963 1 22 . THR . 4963 1 23 . ASP . 4963 1 24 . GLY . 4963 1 25 . ARG . 4963 1 26 . VAL . 4963 1 27 . PHE . 4963 1 28 . PHE . 4963 1 29 . ILE . 4963 1 30 . ASN . 4963 1 31 . HIS . 4963 1 32 . ASN . 4963 1 33 . ILE . 4963 1 34 . LYS . 4963 1 35 . LYS . 4963 1 36 . THR . 4963 1 37 . GLN . 4963 1 38 . TRP . 4963 1 39 . GLU . 4963 1 40 . ASP . 4963 1 41 . PRO . 4963 1 42 . ARG . 4963 1 43 . MET . 4963 1 44 . GLN . 4963 1 45 . ASN . 4963 1 46 . VAL . 4963 1 47 . ALA . 4963 1 48 . ILE . 4963 1 49 . THR . 4963 1 50 . GLY . 4963 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 4963 1 . SER 2 2 4963 1 . PRO 3 3 4963 1 . VAL 4 4 4963 1 . ASP 5 5 4963 1 . SER 6 6 4963 1 . ASN 7 7 4963 1 . ASP 8 8 4963 1 . LEU 9 9 4963 1 . GLY 10 10 4963 1 . PRO 11 11 4963 1 . LEU 12 12 4963 1 . PRO 13 13 4963 1 . PRO 14 14 4963 1 . GLY 15 15 4963 1 . TRP 16 16 4963 1 . GLU 17 17 4963 1 . GLU 18 18 4963 1 . ARG 19 19 4963 1 . THR 20 20 4963 1 . HIS 21 21 4963 1 . THR 22 22 4963 1 . ASP 23 23 4963 1 . GLY 24 24 4963 1 . ARG 25 25 4963 1 . VAL 26 26 4963 1 . PHE 27 27 4963 1 . PHE 28 28 4963 1 . ILE 29 29 4963 1 . ASN 30 30 4963 1 . HIS 31 31 4963 1 . ASN 32 32 4963 1 . ILE 33 33 4963 1 . LYS 34 34 4963 1 . LYS 35 35 4963 1 . THR 36 36 4963 1 . GLN 37 37 4963 1 . TRP 38 38 4963 1 . GLU 39 39 4963 1 . ASP 40 40 4963 1 . PRO 41 41 4963 1 . ARG 42 42 4963 1 . MET 43 43 4963 1 . GLN 44 44 4963 1 . ASN 45 45 4963 1 . VAL 46 46 4963 1 . ALA 47 47 4963 1 . ILE 48 48 4963 1 . THR 49 49 4963 1 . GLY 50 50 4963 1 stop_ save_ save_B _Entity.Sf_category entity _Entity.Sf_framecode B _Entity.Entry_ID 4963 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'rat epithelial Na+ Channel, bP2 region' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GSTLPIPGTPPPNYDSL _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1726 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The N-terminal GS sequence is derived from the pGEX4T2 vector and is not part of the natural rENaC sequence. ; _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . REF NP_001076244 . 'epithelial sodium channel, beta subunit [Oryctolagus cuniculus]' . . . . . 82.35 641 100.00 100.00 3.11e+00 . . . . 4963 2 . . SWISS-PROT O97742 . 'Amiloride-sensitive sodium channel subunit beta (Epithelial Na(+) channel subunit beta) (Beta-ENaC) (SCNEB) (Nonvoltage-gated sodium channel 1 subunit beta) (Beta-NaCH)' . . . . . 82.35 641 100.00 100.00 3.11e+00 . . . . 4963 2 . . PDB 1I5H . 'Solution Structure Of The Rnedd4 Wwiii Domain-Renac Bp2 Peptide Complex' . . . . . 100.00 17 100.00 100.00 1.76e+00 . . . . 4963 2 . . EMBL CAA10572 . 'epithelial sodium channel, beta subunit [Oryctolagus cuniculus]' . . . . . 82.35 641 100.00 100.00 3.11e+00 . . . . 4963 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'rat epithelial Na+ Channel, bP2 region' common 4963 2 'rENaC bP2 peptide' abbreviation 4963 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 . GLY . 4963 2 2 . SER . 4963 2 3 . THR . 4963 2 4 . LEU . 4963 2 5 . PRO . 4963 2 6 . ILE . 4963 2 7 . PRO . 4963 2 8 . GLY . 4963 2 9 . THR . 4963 2 10 . PRO . 4963 2 11 . PRO . 4963 2 12 . PRO . 4963 2 13 . ASN . 4963 2 14 . TYR . 4963 2 15 . ASP . 4963 2 16 . SER . 4963 2 17 . LEU . 4963 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 . GLY 1 1 4963 2 . SER 2 2 4963 2 . THR 3 3 4963 2 . LEU 4 4 4963 2 . PRO 5 5 4963 2 . ILE 6 6 4963 2 . PRO 7 7 4963 2 . GLY 8 8 4963 2 . THR 9 9 4963 2 . PRO 10 10 4963 2 . PRO 11 11 4963 2 . PRO 12 12 4963 2 . ASN 13 13 4963 2 . TYR 14 14 4963 2 . ASP 15 15 4963 2 . SER 16 16 4963 2 . LEU 17 17 4963 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 4963 _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 $W . 10116 . . 'Rattus norvegicus' 'Norway rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 4963 1 2 2 $B . 10116 . . 'Rattus norvegicus' 'Norway rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 4963 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 4963 _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 $W . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . 'bacterial expression' . . pGEX4T2 . . . ; Information for expression system and pruification are given in the Methods section of the paper. ; . . 4963 1 2 2 $B . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . 'bacterial expression' . . pGEX4T2 . . . ; The B molecule was produced biosynthetically for samples where the B molecule was isotopically enriched with 15N/13C and the W molecule was at natural abundanc. For the reverse labeling scheme, where the B molecule was at natural abundance, an identical peptide was synthesized using standard F-moc chemistry. Details for purification of the peptide (biosynthetic and synthetic) are described in the Methods section. ; . . 4963 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 4963 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'rat Nedd4 WWIII domain' '[U-13C; U-15N]' . . 1 $W . . 1.0 . . mM . . . . 4963 1 2 'rat epithelial Na+ Channel, bP2 region' . . . 2 $B . . 3.0 . . mM . . . . 4963 1 3 'sodium phosphate' . . . . . . . 10 . . mM . . . . 4963 1 4 EDTA . . . . . . . 0.005 . . mM . . . . 4963 1 5 aprotinin . . . . . . . 0.01 . . mM . . . . 4963 1 6 leupeptin . . . . . . . 0.005 . . mM . . . . 4963 1 7 AEBSF . . . . . . . 0.005 . . mM . . . . 4963 1 8 D2O . . . . . . . 10 . . % . . . . 4963 1 stop_ save_ save_Sample_2 _Sample.Sf_category sample _Sample.Sf_framecode Sample_2 _Sample.Entry_ID 4963 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'rat Nedd4 WWIII domain' '[U-13C; U-15N]' . . 1 $W . . 1.0 . . mM . . . . 4963 2 2 'rat epithelial Na+ Channel, bP2 region' . . . 2 $B . . 3.0 . . mM . . . . 4963 2 3 'sodium phosphate' . . . . . . . 10 . . mM . . . . 4963 2 4 EDTA . . . . . . . 0.005 . . mM . . . . 4963 2 5 aprotinin . . . . . . . 0.01 . . mM . . . . 4963 2 6 leupeptin . . . . . . . 0.005 . . mM . . . . 4963 2 7 AEBSF . . . . . . . 0.005 . . mM . . . . 4963 2 8 D2O . . . . . . . 100 . . % . . . . 4963 2 stop_ save_ save_Sample_3 _Sample.Sf_category sample _Sample.Sf_framecode Sample_3 _Sample.Entry_ID 4963 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'rat epithelial Na+ Channel, bP2 region' '[U-13C; U-15N]' . . 2 $B . . 1.0 . . mM . . . . 4963 3 2 'rat Nedd4 WWIII domain' . . . 1 $W . . 3.0 . . mM . . . . 4963 3 3 'sodium phosphate' . . . . . . . 10 . . mM . . . . 4963 3 4 EDTA . . . . . . . 0.005 . . mM . . . . 4963 3 5 aprotinin . . . . . . . 0.01 . . mM . . . . 4963 3 6 leupeptin . . . . . . . 0.005 . . mM . . . . 4963 3 7 AEBSF . . . . . . . 0.005 . . mM . . . . 4963 3 8 D2O . . . . . . . 10 . . % . . . . 4963 3 stop_ save_ save_Sample_4 _Sample.Sf_category sample _Sample.Sf_framecode Sample_4 _Sample.Entry_ID 4963 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'rat epithelial Na+ Channel, bP2 region' '[U-13C; U-15N]' . . 2 $B . . 1.0 . . mM . . . . 4963 4 2 'rat Nedd4 WWIII domain' . . . 1 $W . . 3.0 . . mM . . . . 4963 4 3 'sodium phosphate' . . . . . . . 10 . . mM . . . . 4963 4 4 EDTA . . . . . . . 0.005 . . mM . . . . 4963 4 5 aprotinin . . . . . . . 0.01 . . mM . . . . 4963 4 6 leupeptin . . . . . . . 0.005 . . mM . . . . 4963 4 7 AEBSF . . . . . . . 0.005 . . mM . . . . 4963 4 8 D2O . . . . . . . 100 . . % . . . . 4963 4 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4963 _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 pH 6.5 0.1 n/a 4963 1 temperature 303 1 K 4963 1 'ionic strength' 0.01 0.005 M 4963 1 pressure 1.01325 . atm 4963 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRPipe_NMRDraw _Software.Entry_ID 4963 _Software.ID 1 _Software.Name NMRPipe_NMRDraw _Software.Version 1.8 _Software.Details 'Delaglio, F. et al. J. Biomol. NMR 6, 277-293 (1995).' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data processing' 4963 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 4963 _Software.ID 2 _Software.Name NMRView _Software.Version 4.1.2 _Software.Details 'Johnson, B.A. and Blevins, R.A. J. Biomol. NMR 4, 603-614 (1994).' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data analysis' 4963 2 'peak picking' 4963 2 'semi-automated assignment' 4963 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4963 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details ; equipped with pulsed field gradients and triple resonance probes with actively shielded z gradients. ; _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4963 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details ; equipped with pulsed field gradients and triple resonance probes with actively shielded z gradients. ; _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 4963 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details ; equipped with pulsed field gradients and triple resonance probes with actively shielded z gradients. ; _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4963 _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 NMR_spectrometer_1 Varian Inova . 500 ; equipped with pulsed field gradients and triple resonance probes with actively shielded z gradients. ; . . 4963 1 2 NMR_spectrometer_2 Varian Inova . 600 ; equipped with pulsed field gradients and triple resonance probes with actively shielded z gradients. ; . . 4963 1 3 NMR_spectrometer_3 Varian Inova . 800 ; equipped with pulsed field gradients and triple resonance probes with actively shielded z gradients. ; . . 4963 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 4963 _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 15N-hsqc . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 2 '13C-hsqc, aliphatic and aromatic regions' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 3 HNCO . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 4 HNCaCb . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 5 (Hb)CbCa(CO)NNH . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 6 CCC-TOCSY-NNH . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 7 HCC-TOCSY-NNH . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 8 'HCCH-TOCSY (sample 2 only)' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 9 'HCCH-COSY (sample 1 only)' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 10 '(Hb)CbCa(CO) N CaHa (sample 2 only)' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 11 'HaCa N (sample 2 only)' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 12 '15N/13C-edited NOESY-HSQC, 50 ms and 150 ms' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 13 HNHa-J . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 14 (Hb)Cb(CgCd)Hd . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 15 (Hb)Cb(CgCd)Ce)He . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 16 'HMBC (sample 1 only)' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 17 'HNCOCa COHaCa cross (sample 2 only)' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 18 'HNCOCa HNHa cross (sample 2 only)' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 19 'HaCaHb-J (sample 2 only)' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 20 'HN(CO)Hb (sample 1 only)' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 21 'HNHb (sample 1 only)' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 22 '13C F1-filtered, F3-edited NOESY-HSQC, 250 ms' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 23 'long range Jcc (sample 1 only)' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 24 'HNCO-trosy (sample 1 only)' . . . . . . . . . . . . . . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 4963 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 15N-hsqc _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '13C-hsqc, aliphatic and aromatic regions' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCaCb _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name (Hb)CbCa(CO)NNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name CCC-TOCSY-NNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HCC-TOCSY-NNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name 'HCCH-TOCSY (sample 2 only)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name 'HCCH-COSY (sample 1 only)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '(Hb)CbCa(CO) N CaHa (sample 2 only)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name 'HaCa N (sample 2 only)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '15N/13C-edited NOESY-HSQC, 50 ms and 150 ms' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name HNHa-J _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_14 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name (Hb)Cb(CgCd)Hd _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_15 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name (Hb)Cb(CgCd)Ce)He _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_16 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_16 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 16 _NMR_spec_expt.Name 'HMBC (sample 1 only)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_17 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_17 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 17 _NMR_spec_expt.Name 'HNCOCa COHaCa cross (sample 2 only)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_18 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_18 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 18 _NMR_spec_expt.Name 'HNCOCa HNHa cross (sample 2 only)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_19 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_19 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 19 _NMR_spec_expt.Name 'HaCaHb-J (sample 2 only)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_20 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_20 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 20 _NMR_spec_expt.Name 'HN(CO)Hb (sample 1 only)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_21 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_21 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 21 _NMR_spec_expt.Name 'HNHb (sample 1 only)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_22 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_22 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 22 _NMR_spec_expt.Name '13C F1-filtered, F3-edited NOESY-HSQC, 250 ms' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_23 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_23 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 23 _NMR_spec_expt.Name 'long range Jcc (sample 1 only)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_24 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_24 _NMR_spec_expt.Entry_ID 4963 _NMR_spec_expt.ID 24 _NMR_spec_expt.Name 'HNCO-trosy (sample 1 only)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4963 _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 H 1 H2O proton . . . . ppm 4.73 internal direct . internal cylindrical parallel . . temperature . . . 4963 1 C 13 'sodium acetate' 'methyl carbon' . . . . ppm 25.85 external direct . external cylindrical parallel . . . . . . 4963 1 N 15 urea guanidinyl . . . . ppm 78.98 external direct . external cylindrical parallel . . . . . . 4963 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_shift_set_for_molecule_W _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_for_molecule_W _Assigned_chem_shift_list.Entry_ID 4963 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 'Resonances for the first two residues (GS), which were vector derived, were not observed in HN-detect experiments.' _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 15N-hsqc . . . 4963 1 2 '13C-hsqc, aliphatic and aromatic regions' . . . 4963 1 3 HNCO . . . 4963 1 4 HNCaCb . . . 4963 1 5 (Hb)CbCa(CO)NNH . . . 4963 1 6 CCC-TOCSY-NNH . . . 4963 1 7 HCC-TOCSY-NNH . . . 4963 1 8 'HCCH-TOCSY (sample 2 only)' . . . 4963 1 9 'HCCH-COSY (sample 1 only)' . . . 4963 1 10 '(Hb)CbCa(CO) N CaHa (sample 2 only)' . . . 4963 1 11 'HaCa N (sample 2 only)' . . . 4963 1 12 '15N/13C-edited NOESY-HSQC, 50 ms and 150 ms' . . . 4963 1 13 HNHa-J . . . 4963 1 14 (Hb)Cb(CgCd)Hd . . . 4963 1 15 (Hb)Cb(CgCd)Ce)He . . . 4963 1 16 'HMBC (sample 1 only)' . . . 4963 1 17 'HNCOCa COHaCa cross (sample 2 only)' . . . 4963 1 18 'HNCOCa HNHa cross (sample 2 only)' . . . 4963 1 19 'HaCaHb-J (sample 2 only)' . . . 4963 1 20 'HN(CO)Hb (sample 1 only)' . . . 4963 1 21 'HNHb (sample 1 only)' . . . 4963 1 22 '13C F1-filtered, F3-edited NOESY-HSQC, 250 ms' . . . 4963 1 23 'long range Jcc (sample 1 only)' . . . 4963 1 24 'HNCO-trosy (sample 1 only)' . . . 4963 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 CA C 13 43.29 0.30 . 1 . . . . . . . . 4963 1 2 . 1 1 1 1 GLY HA3 H 1 3.87 0.02 . 1 . . . . . . . . 4963 1 3 . 1 1 1 1 GLY HA2 H 1 3.87 0.02 . 1 . . . . . . . . 4963 1 4 . 1 1 3 3 PRO N N 15 144.84 0.30 . 1 . . . . . . . . 4963 1 5 . 1 1 3 3 PRO CA C 13 63.26 0.30 . 1 . . . . . . . . 4963 1 6 . 1 1 3 3 PRO HA H 1 4.49 0.02 . 1 . . . . . . . . 4963 1 7 . 1 1 3 3 PRO CB C 13 31.98 0.30 . 1 . . . . . . . . 4963 1 8 . 1 1 3 3 PRO HB3 H 1 1.95 0.02 . 2 . . . . . . . . 4963 1 9 . 1 1 3 3 PRO HB2 H 1 2.32 0.02 . 2 . . . . . . . . 4963 1 10 . 1 1 3 3 PRO CG C 13 27.30 0.30 . 1 . . . . . . . . 4963 1 11 . 1 1 3 3 PRO HG3 H 1 2.05 0.02 . 1 . . . . . . . . 4963 1 12 . 1 1 3 3 PRO HG2 H 1 2.05 0.02 . 1 . . . . . . . . 4963 1 13 . 1 1 3 3 PRO CD C 13 50.61 0.30 . 1 . . . . . . . . 4963 1 14 . 1 1 3 3 PRO HD3 H 1 3.76 0.02 . 2 . . . . . . . . 4963 1 15 . 1 1 3 3 PRO HD2 H 1 3.87 0.02 . 2 . . . . . . . . 4963 1 16 . 1 1 3 3 PRO C C 13 176.81 0.30 . 1 . . . . . . . . 4963 1 17 . 1 1 4 4 VAL N N 15 119.14 0.30 . 1 . . . . . . . . 4963 1 18 . 1 1 4 4 VAL H H 1 8.10 0.02 . 1 . . . . . . . . 4963 1 19 . 1 1 4 4 VAL CA C 13 62.04 0.30 . 1 . . . . . . . . 4963 1 20 . 1 1 4 4 VAL HA H 1 4.12 0.02 . 1 . . . . . . . . 4963 1 21 . 1 1 4 4 VAL CB C 13 32.63 0.30 . 1 . . . . . . . . 4963 1 22 . 1 1 4 4 VAL HB H 1 2.10 0.02 . 1 . . . . . . . . 4963 1 23 . 1 1 4 4 VAL CG2 C 13 20.25 0.30 . 2 . . . . . . . . 4963 1 24 . 1 1 4 4 VAL HG21 H 1 0.90 0.02 . 2 . . . . . . . . 4963 1 25 . 1 1 4 4 VAL HG22 H 1 0.90 0.02 . 2 . . . . . . . . 4963 1 26 . 1 1 4 4 VAL HG23 H 1 0.90 0.02 . 2 . . . . . . . . 4963 1 27 . 1 1 4 4 VAL CG1 C 13 21.05 0.30 . 2 . . . . . . . . 4963 1 28 . 1 1 4 4 VAL HG11 H 1 0.92 0.02 . 2 . . . . . . . . 4963 1 29 . 1 1 4 4 VAL HG12 H 1 0.92 0.02 . 2 . . . . . . . . 4963 1 30 . 1 1 4 4 VAL HG13 H 1 0.92 0.02 . 2 . . . . . . . . 4963 1 31 . 1 1 4 4 VAL C C 13 175.75 0.30 . 1 . . . . . . . . 4963 1 32 . 1 1 5 5 ASP N N 15 123.82 0.30 . 1 . . . . . . . . 4963 1 33 . 1 1 5 5 ASP H H 1 8.27 0.02 . 1 . . . . . . . . 4963 1 34 . 1 1 5 5 ASP CA C 13 53.99 0.30 . 1 . . . . . . . . 4963 1 35 . 1 1 5 5 ASP HA H 1 4.64 0.02 . 1 . . . . . . . . 4963 1 36 . 1 1 5 5 ASP CB C 13 41.30 0.30 . 1 . . . . . . . . 4963 1 37 . 1 1 5 5 ASP HB3 H 1 2.66 0.02 . 2 . . . . . . . . 4963 1 38 . 1 1 5 5 ASP HB2 H 1 2.74 0.02 . 2 . . . . . . . . 4963 1 39 . 1 1 5 5 ASP C C 13 176.25 0.30 . 1 . . . . . . . . 4963 1 40 . 1 1 6 6 SER N N 15 116.79 0.30 . 1 . . . . . . . . 4963 1 41 . 1 1 6 6 SER H H 1 8.27 0.02 . 1 . . . . . . . . 4963 1 42 . 1 1 6 6 SER CA C 13 58.55 0.30 . 1 . . . . . . . . 4963 1 43 . 1 1 6 6 SER HA H 1 4.38 0.02 . 1 . . . . . . . . 4963 1 44 . 1 1 6 6 SER CB C 13 63.45 0.30 . 1 . . . . . . . . 4963 1 45 . 1 1 6 6 SER HB3 H 1 3.85 0.02 . 2 . . . . . . . . 4963 1 46 . 1 1 6 6 SER HB2 H 1 3.91 0.02 . 2 . . . . . . . . 4963 1 47 . 1 1 6 6 SER C C 13 174.42 0.30 . 1 . . . . . . . . 4963 1 48 . 1 1 7 7 ASN N N 15 120.61 0.30 . 1 . . . . . . . . 4963 1 49 . 1 1 7 7 ASN H H 1 8.49 0.02 . 1 . . . . . . . . 4963 1 50 . 1 1 7 7 ASN CA C 13 53.44 0.30 . 1 . . . . . . . . 4963 1 51 . 1 1 7 7 ASN HA H 1 4.69 0.02 . 1 . . . . . . . . 4963 1 52 . 1 1 7 7 ASN CB C 13 38.86 0.30 . 1 . . . . . . . . 4963 1 53 . 1 1 7 7 ASN HB3 H 1 2.80 0.02 . 1 . . . . . . . . 4963 1 54 . 1 1 7 7 ASN HB2 H 1 2.80 0.02 . 1 . . . . . . . . 4963 1 55 . 1 1 7 7 ASN CG C 13 176.99 0.30 . 1 . . . . . . . . 4963 1 56 . 1 1 7 7 ASN ND2 N 15 113.40 0.30 . 1 . . . . . . . . 4963 1 57 . 1 1 7 7 ASN HD21 H 1 7.65 0.02 . 2 . . . . . . . . 4963 1 58 . 1 1 7 7 ASN HD22 H 1 6.87 0.02 . 2 . . . . . . . . 4963 1 59 . 1 1 7 7 ASN C C 13 174.83 0.30 . 1 . . . . . . . . 4963 1 60 . 1 1 8 8 ASP N N 15 120.98 0.30 . 1 . . . . . . . . 4963 1 61 . 1 1 8 8 ASP H H 1 8.19 0.02 . 1 . . . . . . . . 4963 1 62 . 1 1 8 8 ASP CA C 13 54.30 0.30 . 1 . . . . . . . . 4963 1 63 . 1 1 8 8 ASP HA H 1 4.60 0.02 . 1 . . . . . . . . 4963 1 64 . 1 1 8 8 ASP CB C 13 41.04 0.30 . 1 . . . . . . . . 4963 1 65 . 1 1 8 8 ASP HB3 H 1 2.62 0.02 . 2 . . . . . . . . 4963 1 66 . 1 1 8 8 ASP HB2 H 1 2.73 0.02 . 2 . . . . . . . . 4963 1 67 . 1 1 8 8 ASP C C 13 176.23 0.30 . 1 . . . . . . . . 4963 1 68 . 1 1 9 9 LEU N N 15 122.62 0.30 . 1 . . . . . . . . 4963 1 69 . 1 1 9 9 LEU H H 1 8.21 0.02 . 1 . . . . . . . . 4963 1 70 . 1 1 9 9 LEU CA C 13 55.26 0.30 . 1 . . . . . . . . 4963 1 71 . 1 1 9 9 LEU HA H 1 4.23 0.02 . 1 . . . . . . . . 4963 1 72 . 1 1 9 9 LEU CB C 13 42.66 0.30 . 1 . . . . . . . . 4963 1 73 . 1 1 9 9 LEU HB3 H 1 1.41 0.02 . 1 . . . . . . . . 4963 1 74 . 1 1 9 9 LEU HB2 H 1 1.62 0.02 . 1 . . . . . . . . 4963 1 75 . 1 1 9 9 LEU CG C 13 26.80 0.30 . 1 . . . . . . . . 4963 1 76 . 1 1 9 9 LEU HG H 1 1.61 0.02 . 1 . . . . . . . . 4963 1 77 . 1 1 9 9 LEU CD1 C 13 25.43 0.30 . 1 . . . . . . . . 4963 1 78 . 1 1 9 9 LEU HD11 H 1 0.85 0.02 . 1 . . . . . . . . 4963 1 79 . 1 1 9 9 LEU HD12 H 1 0.85 0.02 . 1 . . . . . . . . 4963 1 80 . 1 1 9 9 LEU HD13 H 1 0.85 0.02 . 1 . . . . . . . . 4963 1 81 . 1 1 9 9 LEU CD2 C 13 22.92 0.30 . 1 . . . . . . . . 4963 1 82 . 1 1 9 9 LEU HD21 H 1 0.76 0.02 . 1 . . . . . . . . 4963 1 83 . 1 1 9 9 LEU HD22 H 1 0.76 0.02 . 1 . . . . . . . . 4963 1 84 . 1 1 9 9 LEU HD23 H 1 0.76 0.02 . 1 . . . . . . . . 4963 1 85 . 1 1 9 9 LEU C C 13 177.80 0.30 . 1 . . . . . . . . 4963 1 86 . 1 1 10 10 GLY N N 15 108.28 0.30 . 1 . . . . . . . . 4963 1 87 . 1 1 10 10 GLY H H 1 8.14 0.02 . 1 . . . . . . . . 4963 1 88 . 1 1 10 10 GLY CA C 13 44.21 0.30 . 1 . . . . . . . . 4963 1 89 . 1 1 10 10 GLY HA3 H 1 3.94 0.02 . 2 . . . . . . . . 4963 1 90 . 1 1 10 10 GLY HA2 H 1 4.17 0.02 . 2 . . . . . . . . 4963 1 91 . 1 1 11 11 PRO CA C 13 62.14 0.30 . 1 . . . . . . . . 4963 1 92 . 1 1 11 11 PRO HA H 1 4.52 0.02 . 1 . . . . . . . . 4963 1 93 . 1 1 11 11 PRO CB C 13 32.02 0.30 . 1 . . . . . . . . 4963 1 94 . 1 1 11 11 PRO HB3 H 1 1.96 0.02 . 1 . . . . . . . . 4963 1 95 . 1 1 11 11 PRO HB2 H 1 2.30 0.02 . 1 . . . . . . . . 4963 1 96 . 1 1 11 11 PRO CG C 13 26.87 0.30 . 1 . . . . . . . . 4963 1 97 . 1 1 11 11 PRO HG3 H 1 1.96 0.02 . 2 . . . . . . . . 4963 1 98 . 1 1 11 11 PRO HG2 H 1 2.00 0.02 . 2 . . . . . . . . 4963 1 99 . 1 1 11 11 PRO CD C 13 49.25 0.30 . 1 . . . . . . . . 4963 1 100 . 1 1 11 11 PRO HD3 H 1 3.56 0.02 . 2 . . . . . . . . 4963 1 101 . 1 1 11 11 PRO HD2 H 1 3.60 0.02 . 2 . . . . . . . . 4963 1 102 . 1 1 11 11 PRO C C 13 177.93 0.30 . 1 . . . . . . . . 4963 1 103 . 1 1 12 12 LEU N N 15 122.54 0.30 . 1 . . . . . . . . 4963 1 104 . 1 1 12 12 LEU H H 1 8.69 0.02 . 1 . . . . . . . . 4963 1 105 . 1 1 12 12 LEU CA C 13 53.35 0.30 . 1 . . . . . . . . 4963 1 106 . 1 1 12 12 LEU HA H 1 4.10 0.02 . 1 . . . . . . . . 4963 1 107 . 1 1 12 12 LEU CB C 13 41.11 0.30 . 1 . . . . . . . . 4963 1 108 . 1 1 12 12 LEU HB3 H 1 1.44 0.02 . 2 . . . . . . . . 4963 1 109 . 1 1 12 12 LEU HB2 H 1 1.80 0.02 . 2 . . . . . . . . 4963 1 110 . 1 1 12 12 LEU CG C 13 27.51 0.30 . 1 . . . . . . . . 4963 1 111 . 1 1 12 12 LEU HG H 1 1.83 0.02 . 1 . . . . . . . . 4963 1 112 . 1 1 12 12 LEU CD1 C 13 26.27 0.30 . 2 . . . . . . . . 4963 1 113 . 1 1 12 12 LEU HD11 H 1 1.12 0.02 . 2 . . . . . . . . 4963 1 114 . 1 1 12 12 LEU HD12 H 1 1.12 0.02 . 2 . . . . . . . . 4963 1 115 . 1 1 12 12 LEU HD13 H 1 1.12 0.02 . 2 . . . . . . . . 4963 1 116 . 1 1 12 12 LEU CD2 C 13 23.67 0.30 . 2 . . . . . . . . 4963 1 117 . 1 1 12 12 LEU HD21 H 1 0.80 0.02 . 2 . . . . . . . . 4963 1 118 . 1 1 12 12 LEU HD22 H 1 0.80 0.02 . 2 . . . . . . . . 4963 1 119 . 1 1 12 12 LEU HD23 H 1 0.80 0.02 . 2 . . . . . . . . 4963 1 120 . 1 1 13 13 PRO CA C 13 61.29 0.30 . 1 . . . . . . . . 4963 1 121 . 1 1 13 13 PRO HA H 1 4.78 0.02 . 1 . . . . . . . . 4963 1 122 . 1 1 13 13 PRO CB C 13 29.40 0.30 . 1 . . . . . . . . 4963 1 123 . 1 1 13 13 PRO HB3 H 1 1.97 0.02 . 2 . . . . . . . . 4963 1 124 . 1 1 13 13 PRO HB2 H 1 2.53 0.02 . 2 . . . . . . . . 4963 1 125 . 1 1 13 13 PRO CG C 13 26.67 0.30 . 1 . . . . . . . . 4963 1 126 . 1 1 13 13 PRO HG3 H 1 1.37 0.02 . 2 . . . . . . . . 4963 1 127 . 1 1 13 13 PRO HG2 H 1 1.75 0.02 . 2 . . . . . . . . 4963 1 128 . 1 1 13 13 PRO CD C 13 49.69 0.30 . 1 . . . . . . . . 4963 1 129 . 1 1 13 13 PRO HD3 H 1 2.76 0.02 . 2 . . . . . . . . 4963 1 130 . 1 1 13 13 PRO HD2 H 1 3.32 0.02 . 2 . . . . . . . . 4963 1 131 . 1 1 14 14 PRO CA C 13 63.86 0.30 . 1 . . . . . . . . 4963 1 132 . 1 1 14 14 PRO HA H 1 4.48 0.02 . 1 . . . . . . . . 4963 1 133 . 1 1 14 14 PRO CB C 13 31.75 0.30 . 1 . . . . . . . . 4963 1 134 . 1 1 14 14 PRO HB3 H 1 2.01 0.02 . 1 . . . . . . . . 4963 1 135 . 1 1 14 14 PRO HB2 H 1 2.42 0.02 . 1 . . . . . . . . 4963 1 136 . 1 1 14 14 PRO CG C 13 27.75 0.30 . 1 . . . . . . . . 4963 1 137 . 1 1 14 14 PRO HG3 H 1 2.10 0.02 . 2 . . . . . . . . 4963 1 138 . 1 1 14 14 PRO HG2 H 1 2.20 0.02 . 2 . . . . . . . . 4963 1 139 . 1 1 14 14 PRO CD C 13 50.17 0.30 . 1 . . . . . . . . 4963 1 140 . 1 1 14 14 PRO HD3 H 1 3.93 0.02 . 2 . . . . . . . . 4963 1 141 . 1 1 14 14 PRO HD2 H 1 3.66 0.02 . 2 . . . . . . . . 4963 1 142 . 1 1 14 14 PRO C C 13 178.37 0.30 . 1 . . . . . . . . 4963 1 143 . 1 1 15 15 GLY N N 15 112.78 0.30 . 1 . . . . . . . . 4963 1 144 . 1 1 15 15 GLY H H 1 9.00 0.02 . 1 . . . . . . . . 4963 1 145 . 1 1 15 15 GLY CA C 13 45.42 0.30 . 1 . . . . . . . . 4963 1 146 . 1 1 15 15 GLY HA3 H 1 3.81 0.02 . 2 . . . . . . . . 4963 1 147 . 1 1 15 15 GLY HA2 H 1 4.28 0.02 . 2 . . . . . . . . 4963 1 148 . 1 1 15 15 GLY C C 13 172.68 0.30 . 1 . . . . . . . . 4963 1 149 . 1 1 16 16 TRP N N 15 117.73 0.30 . 1 . . . . . . . . 4963 1 150 . 1 1 16 16 TRP H H 1 7.77 0.02 . 1 . . . . . . . . 4963 1 151 . 1 1 16 16 TRP CA C 13 55.88 0.30 . 1 . . . . . . . . 4963 1 152 . 1 1 16 16 TRP HA H 1 6.07 0.02 . 1 . . . . . . . . 4963 1 153 . 1 1 16 16 TRP CB C 13 32.17 0.30 . 1 . . . . . . . . 4963 1 154 . 1 1 16 16 TRP HB3 H 1 3.13 0.02 . 1 . . . . . . . . 4963 1 155 . 1 1 16 16 TRP HB2 H 1 3.37 0.02 . 1 . . . . . . . . 4963 1 156 . 1 1 16 16 TRP CD1 C 13 127.56 0.30 . 1 . . . . . . . . 4963 1 157 . 1 1 16 16 TRP HD1 H 1 7.10 0.02 . 1 . . . . . . . . 4963 1 158 . 1 1 16 16 TRP NE1 N 15 130.31 0.30 . 1 . . . . . . . . 4963 1 159 . 1 1 16 16 TRP HE1 H 1 10.54 0.02 . 1 . . . . . . . . 4963 1 160 . 1 1 16 16 TRP CZ2 C 13 115.62 0.30 . 1 . . . . . . . . 4963 1 161 . 1 1 16 16 TRP HZ2 H 1 7.48 0.02 . 1 . . . . . . . . 4963 1 162 . 1 1 16 16 TRP CH2 C 13 123.48 0.30 . 1 . . . . . . . . 4963 1 163 . 1 1 16 16 TRP HH2 H 1 7.12 0.02 . 1 . . . . . . . . 4963 1 164 . 1 1 16 16 TRP CZ3 C 13 120.10 0.30 . 1 . . . . . . . . 4963 1 165 . 1 1 16 16 TRP HZ3 H 1 6.80 0.02 . 1 . . . . . . . . 4963 1 166 . 1 1 16 16 TRP CE3 C 13 119.75 0.30 . 1 . . . . . . . . 4963 1 167 . 1 1 16 16 TRP HE3 H 1 7.46 0.02 . 1 . . . . . . . . 4963 1 168 . 1 1 16 16 TRP C C 13 176.79 0.30 . 1 . . . . . . . . 4963 1 169 . 1 1 17 17 GLU H H 1 9.38 0.02 . 1 . . . . . . . . 4963 1 170 . 1 1 17 17 GLU CA C 13 54.83 0.30 . 1 . . . . . . . . 4963 1 171 . 1 1 17 17 GLU HA H 1 4.80 0.02 . 1 . . . . . . . . 4963 1 172 . 1 1 17 17 GLU CB C 13 35.06 0.30 . 1 . . . . . . . . 4963 1 173 . 1 1 17 17 GLU HB3 H 1 2.02 0.02 . 2 . . . . . . . . 4963 1 174 . 1 1 17 17 GLU HB2 H 1 2.13 0.02 . 2 . . . . . . . . 4963 1 175 . 1 1 17 17 GLU CG C 13 36.30 0.30 . 1 . . . . . . . . 4963 1 176 . 1 1 17 17 GLU HG3 H 1 2.22 0.02 . 2 . . . . . . . . 4963 1 177 . 1 1 17 17 GLU HG2 H 1 2.42 0.02 . 2 . . . . . . . . 4963 1 178 . 1 1 17 17 GLU C C 13 173.23 0.30 . 1 . . . . . . . . 4963 1 179 . 1 1 18 18 GLU N N 15 125.83 0.30 . 1 . . . . . . . . 4963 1 180 . 1 1 18 18 GLU H H 1 8.78 0.02 . 1 . . . . . . . . 4963 1 181 . 1 1 18 18 GLU CA C 13 54.49 0.30 . 1 . . . . . . . . 4963 1 182 . 1 1 18 18 GLU HA H 1 4.77 0.02 . 1 . . . . . . . . 4963 1 183 . 1 1 18 18 GLU CB C 13 32.49 0.30 . 1 . . . . . . . . 4963 1 184 . 1 1 18 18 GLU HB3 H 1 1.86 0.02 . 1 . . . . . . . . 4963 1 185 . 1 1 18 18 GLU HB2 H 1 1.86 0.02 . 1 . . . . . . . . 4963 1 186 . 1 1 18 18 GLU CG C 13 35.83 0.30 . 1 . . . . . . . . 4963 1 187 . 1 1 18 18 GLU HG3 H 1 1.79 0.02 . 2 . . . . . . . . 4963 1 188 . 1 1 18 18 GLU HG2 H 1 1.93 0.02 . 2 . . . . . . . . 4963 1 189 . 1 1 18 18 GLU C C 13 174.87 0.30 . 1 . . . . . . . . 4963 1 190 . 1 1 19 19 ARG N N 15 125.41 0.30 . 1 . . . . . . . . 4963 1 191 . 1 1 19 19 ARG H H 1 8.34 0.02 . 1 . . . . . . . . 4963 1 192 . 1 1 19 19 ARG CA C 13 54.12 0.30 . 1 . . . . . . . . 4963 1 193 . 1 1 19 19 ARG HA H 1 4.39 0.02 . 1 . . . . . . . . 4963 1 194 . 1 1 19 19 ARG CB C 13 34.44 0.30 . 1 . . . . . . . . 4963 1 195 . 1 1 19 19 ARG HB3 H 1 0.93 0.02 . 1 . . . . . . . . 4963 1 196 . 1 1 19 19 ARG HB2 H 1 0.60 0.02 . 1 . . . . . . . . 4963 1 197 . 1 1 19 19 ARG CG C 13 27.46 0.30 . 1 . . . . . . . . 4963 1 198 . 1 1 19 19 ARG HG3 H 1 1.25 0.02 . 2 . . . . . . . . 4963 1 199 . 1 1 19 19 ARG HG2 H 1 1.43 0.02 . 2 . . . . . . . . 4963 1 200 . 1 1 19 19 ARG CD C 13 42.95 0.30 . 1 . . . . . . . . 4963 1 201 . 1 1 19 19 ARG HD3 H 1 2.92 0.02 . 2 . . . . . . . . 4963 1 202 . 1 1 19 19 ARG HD2 H 1 3.24 0.02 . 2 . . . . . . . . 4963 1 203 . 1 1 19 19 ARG NE N 15 84.21 0.30 . 1 . . . . . . . . 4963 1 204 . 1 1 19 19 ARG HE H 1 7.18 0.02 . 1 . . . . . . . . 4963 1 205 . 1 1 19 19 ARG C C 13 172.90 0.30 . 1 . . . . . . . . 4963 1 206 . 1 1 20 20 THR N N 15 116.19 0.30 . 1 . . . . . . . . 4963 1 207 . 1 1 20 20 THR H H 1 8.22 0.02 . 1 . . . . . . . . 4963 1 208 . 1 1 20 20 THR CA C 13 62.09 0.30 . 1 . . . . . . . . 4963 1 209 . 1 1 20 20 THR HA H 1 4.72 0.02 . 1 . . . . . . . . 4963 1 210 . 1 1 20 20 THR CB C 13 69.28 0.30 . 1 . . . . . . . . 4963 1 211 . 1 1 20 20 THR HB H 1 3.96 0.02 . 1 . . . . . . . . 4963 1 212 . 1 1 20 20 THR CG2 C 13 21.66 0.30 . 1 . . . . . . . . 4963 1 213 . 1 1 20 20 THR HG21 H 1 1.28 0.02 . 1 . . . . . . . . 4963 1 214 . 1 1 20 20 THR HG22 H 1 1.28 0.02 . 1 . . . . . . . . 4963 1 215 . 1 1 20 20 THR HG23 H 1 1.28 0.02 . 1 . . . . . . . . 4963 1 216 . 1 1 20 20 THR C C 13 175.00 0.30 . 1 . . . . . . . . 4963 1 217 . 1 1 21 21 HIS N N 15 127.67 0.30 . 1 . . . . . . . . 4963 1 218 . 1 1 21 21 HIS H H 1 9.81 0.02 . 1 . . . . . . . . 4963 1 219 . 1 1 21 21 HIS CA C 13 54.43 0.30 . 1 . . . . . . . . 4963 1 220 . 1 1 21 21 HIS HA H 1 5.25 0.02 . 1 . . . . . . . . 4963 1 221 . 1 1 21 21 HIS CB C 13 31.65 0.30 . 1 . . . . . . . . 4963 1 222 . 1 1 21 21 HIS HB3 H 1 3.95 0.02 . 1 . . . . . . . . 4963 1 223 . 1 1 21 21 HIS HB2 H 1 3.37 0.02 . 1 . . . . . . . . 4963 1 224 . 1 1 21 21 HIS CD2 C 13 118.38 0.30 . 1 . . . . . . . . 4963 1 225 . 1 1 21 21 HIS HD2 H 1 7.34 0.02 . 1 . . . . . . . . 4963 1 226 . 1 1 21 21 HIS NE2 N 15 169.48 0.30 . 1 . . . . . . . . 4963 1 227 . 1 1 21 21 HIS CE1 C 13 139.73 0.30 . 1 . . . . . . . . 4963 1 228 . 1 1 21 21 HIS HE1 H 1 7.79 0.02 . 1 . . . . . . . . 4963 1 229 . 1 1 21 21 HIS ND1 N 15 243.67 0.30 . 1 . . . . . . . . 4963 1 230 . 1 1 21 21 HIS C C 13 176.54 0.30 . 1 . . . . . . . . 4963 1 231 . 1 1 22 22 THR N N 15 116.98 0.30 . 1 . . . . . . . . 4963 1 232 . 1 1 22 22 THR H H 1 6.93 0.02 . 1 . . . . . . . . 4963 1 233 . 1 1 22 22 THR CA C 13 64.07 0.30 . 1 . . . . . . . . 4963 1 234 . 1 1 22 22 THR HA H 1 3.90 0.02 . 1 . . . . . . . . 4963 1 235 . 1 1 22 22 THR CB C 13 68.16 0.30 . 1 . . . . . . . . 4963 1 236 . 1 1 22 22 THR HB H 1 4.06 0.02 . 1 . . . . . . . . 4963 1 237 . 1 1 22 22 THR CG2 C 13 22.11 0.30 . 1 . . . . . . . . 4963 1 238 . 1 1 22 22 THR HG21 H 1 1.20 0.02 . 1 . . . . . . . . 4963 1 239 . 1 1 22 22 THR HG22 H 1 1.20 0.02 . 1 . . . . . . . . 4963 1 240 . 1 1 22 22 THR HG23 H 1 1.20 0.02 . 1 . . . . . . . . 4963 1 241 . 1 1 22 22 THR C C 13 174.48 0.30 . 1 . . . . . . . . 4963 1 242 . 1 1 23 23 ASP N N 15 118.97 0.30 . 1 . . . . . . . . 4963 1 243 . 1 1 23 23 ASP H H 1 7.46 0.02 . 1 . . . . . . . . 4963 1 244 . 1 1 23 23 ASP CA C 13 52.99 0.30 . 1 . . . . . . . . 4963 1 245 . 1 1 23 23 ASP HA H 1 4.55 0.02 . 1 . . . . . . . . 4963 1 246 . 1 1 23 23 ASP CB C 13 40.45 0.30 . 1 . . . . . . . . 4963 1 247 . 1 1 23 23 ASP HB3 H 1 2.53 0.02 . 1 . . . . . . . . 4963 1 248 . 1 1 23 23 ASP HB2 H 1 3.08 0.02 . 1 . . . . . . . . 4963 1 249 . 1 1 23 23 ASP C C 13 177.12 0.30 . 1 . . . . . . . . 4963 1 250 . 1 1 24 24 GLY N N 15 108.33 0.30 . 1 . . . . . . . . 4963 1 251 . 1 1 24 24 GLY H H 1 8.11 0.02 . 1 . . . . . . . . 4963 1 252 . 1 1 24 24 GLY CA C 13 44.90 0.30 . 1 . . . . . . . . 4963 1 253 . 1 1 24 24 GLY HA3 H 1 3.55 0.02 . 2 . . . . . . . . 4963 1 254 . 1 1 24 24 GLY HA2 H 1 4.35 0.02 . 2 . . . . . . . . 4963 1 255 . 1 1 24 24 GLY C C 13 174.22 0.30 . 1 . . . . . . . . 4963 1 256 . 1 1 25 25 ARG N N 15 122.16 0.30 . 1 . . . . . . . . 4963 1 257 . 1 1 25 25 ARG H H 1 8.21 0.02 . 1 . . . . . . . . 4963 1 258 . 1 1 25 25 ARG CA C 13 56.73 0.30 . 1 . . . . . . . . 4963 1 259 . 1 1 25 25 ARG HA H 1 4.43 0.02 . 1 . . . . . . . . 4963 1 260 . 1 1 25 25 ARG CB C 13 32.12 0.30 . 1 . . . . . . . . 4963 1 261 . 1 1 25 25 ARG HB3 H 1 1.90 0.02 . 1 . . . . . . . . 4963 1 262 . 1 1 25 25 ARG HB2 H 1 2.13 0.02 . 1 . . . . . . . . 4963 1 263 . 1 1 25 25 ARG CG C 13 27.54 0.30 . 1 . . . . . . . . 4963 1 264 . 1 1 25 25 ARG HG3 H 1 1.61 0.02 . 1 . . . . . . . . 4963 1 265 . 1 1 25 25 ARG HG2 H 1 1.61 0.02 . 1 . . . . . . . . 4963 1 266 . 1 1 25 25 ARG CD C 13 43.44 0.30 . 1 . . . . . . . . 4963 1 267 . 1 1 25 25 ARG HD3 H 1 2.62 0.02 . 2 . . . . . . . . 4963 1 268 . 1 1 25 25 ARG HD2 H 1 2.68 0.02 . 2 . . . . . . . . 4963 1 269 . 1 1 25 25 ARG NE N 15 85.59 0.30 . 1 . . . . . . . . 4963 1 270 . 1 1 25 25 ARG HE H 1 7.29 0.02 . 1 . . . . . . . . 4963 1 271 . 1 1 25 25 ARG C C 13 175.74 0.30 . 1 . . . . . . . . 4963 1 272 . 1 1 26 26 VAL N N 15 124.22 0.30 . 1 . . . . . . . . 4963 1 273 . 1 1 26 26 VAL H H 1 8.46 0.02 . 1 . . . . . . . . 4963 1 274 . 1 1 26 26 VAL CA C 13 61.72 0.30 . 1 . . . . . . . . 4963 1 275 . 1 1 26 26 VAL HA H 1 4.82 0.02 . 1 . . . . . . . . 4963 1 276 . 1 1 26 26 VAL CB C 13 33.02 0.30 . 1 . . . . . . . . 4963 1 277 . 1 1 26 26 VAL HB H 1 1.95 0.02 . 1 . . . . . . . . 4963 1 278 . 1 1 26 26 VAL CG2 C 13 21.74 0.30 . 1 . . . . . . . . 4963 1 279 . 1 1 26 26 VAL HG21 H 1 0.71 0.02 . 1 . . . . . . . . 4963 1 280 . 1 1 26 26 VAL HG22 H 1 0.71 0.02 . 1 . . . . . . . . 4963 1 281 . 1 1 26 26 VAL HG23 H 1 0.71 0.02 . 1 . . . . . . . . 4963 1 282 . 1 1 26 26 VAL CG1 C 13 21.62 0.30 . 1 . . . . . . . . 4963 1 283 . 1 1 26 26 VAL HG11 H 1 0.98 0.02 . 1 . . . . . . . . 4963 1 284 . 1 1 26 26 VAL HG12 H 1 0.98 0.02 . 1 . . . . . . . . 4963 1 285 . 1 1 26 26 VAL HG13 H 1 0.98 0.02 . 1 . . . . . . . . 4963 1 286 . 1 1 26 26 VAL C C 13 175.06 0.30 . 1 . . . . . . . . 4963 1 287 . 1 1 27 27 PHE N N 15 121.00 0.30 . 1 . . . . . . . . 4963 1 288 . 1 1 27 27 PHE H H 1 8.97 0.02 . 1 . . . . . . . . 4963 1 289 . 1 1 27 27 PHE CA C 13 54.90 0.30 . 1 . . . . . . . . 4963 1 290 . 1 1 27 27 PHE HA H 1 5.15 0.02 . 1 . . . . . . . . 4963 1 291 . 1 1 27 27 PHE CB C 13 41.02 0.30 . 1 . . . . . . . . 4963 1 292 . 1 1 27 27 PHE HB3 H 1 3.15 0.02 . 1 . . . . . . . . 4963 1 293 . 1 1 27 27 PHE HB2 H 1 2.51 0.02 . 1 . . . . . . . . 4963 1 294 . 1 1 27 27 PHE CD1 C 13 131.78 0.30 . 2 . . . . . . . . 4963 1 295 . 1 1 27 27 PHE HD1 H 1 6.93 0.02 . 2 . . . . . . . . 4963 1 296 . 1 1 27 27 PHE CE1 C 13 129.35 0.30 . 2 . . . . . . . . 4963 1 297 . 1 1 27 27 PHE HE1 H 1 6.86 0.02 . 2 . . . . . . . . 4963 1 298 . 1 1 27 27 PHE C C 13 170.78 0.30 . 1 . . . . . . . . 4963 1 299 . 1 1 28 28 PHE N N 15 115.77 0.30 . 1 . . . . . . . . 4963 1 300 . 1 1 28 28 PHE H H 1 8.96 0.02 . 1 . . . . . . . . 4963 1 301 . 1 1 28 28 PHE CA C 13 57.20 0.30 . 1 . . . . . . . . 4963 1 302 . 1 1 28 28 PHE HA H 1 5.28 0.02 . 1 . . . . . . . . 4963 1 303 . 1 1 28 28 PHE CB C 13 42.46 0.30 . 1 . . . . . . . . 4963 1 304 . 1 1 28 28 PHE HB3 H 1 3.28 0.02 . 1 . . . . . . . . 4963 1 305 . 1 1 28 28 PHE HB2 H 1 3.07 0.02 . 1 . . . . . . . . 4963 1 306 . 1 1 28 28 PHE CD1 C 13 131.59 0.30 . 2 . . . . . . . . 4963 1 307 . 1 1 28 28 PHE HD1 H 1 7.08 0.02 . 2 . . . . . . . . 4963 1 308 . 1 1 28 28 PHE CE1 C 13 130.12 0.30 . 2 . . . . . . . . 4963 1 309 . 1 1 28 28 PHE HE1 H 1 7.36 0.02 . 2 . . . . . . . . 4963 1 310 . 1 1 28 28 PHE C C 13 174.83 0.30 . 1 . . . . . . . . 4963 1 311 . 1 1 29 29 ILE N N 15 122.41 0.30 . 1 . . . . . . . . 4963 1 312 . 1 1 29 29 ILE H H 1 9.54 0.02 . 1 . . . . . . . . 4963 1 313 . 1 1 29 29 ILE CA C 13 60.09 0.30 . 1 . . . . . . . . 4963 1 314 . 1 1 29 29 ILE HA H 1 4.34 0.02 . 1 . . . . . . . . 4963 1 315 . 1 1 29 29 ILE CB C 13 41.44 0.30 . 1 . . . . . . . . 4963 1 316 . 1 1 29 29 ILE HB H 1 1.50 0.02 . 1 . . . . . . . . 4963 1 317 . 1 1 29 29 ILE CG1 C 13 27.47 0.30 . 1 . . . . . . . . 4963 1 318 . 1 1 29 29 ILE HG13 H 1 0.74 0.02 . 1 . . . . . . . . 4963 1 319 . 1 1 29 29 ILE HG12 H 1 1.33 0.02 . 1 . . . . . . . . 4963 1 320 . 1 1 29 29 ILE CD1 C 13 15.33 0.30 . 1 . . . . . . . . 4963 1 321 . 1 1 29 29 ILE HD11 H 1 0.51 0.02 . 1 . . . . . . . . 4963 1 322 . 1 1 29 29 ILE HD12 H 1 0.51 0.02 . 1 . . . . . . . . 4963 1 323 . 1 1 29 29 ILE HD13 H 1 0.51 0.02 . 1 . . . . . . . . 4963 1 324 . 1 1 29 29 ILE CG2 C 13 17.37 0.30 . 1 . . . . . . . . 4963 1 325 . 1 1 29 29 ILE HG21 H 1 0.26 0.02 . 1 . . . . . . . . 4963 1 326 . 1 1 29 29 ILE HG22 H 1 0.26 0.02 . 1 . . . . . . . . 4963 1 327 . 1 1 29 29 ILE HG23 H 1 0.26 0.02 . 1 . . . . . . . . 4963 1 328 . 1 1 29 29 ILE C C 13 173.36 0.30 . 1 . . . . . . . . 4963 1 329 . 1 1 30 30 ASN N N 15 123.55 0.30 . 1 . . . . . . . . 4963 1 330 . 1 1 30 30 ASN H H 1 8.48 0.02 . 1 . . . . . . . . 4963 1 331 . 1 1 30 30 ASN CA C 13 50.20 0.30 . 1 . . . . . . . . 4963 1 332 . 1 1 30 30 ASN HA H 1 3.95 0.02 . 1 . . . . . . . . 4963 1 333 . 1 1 30 30 ASN CB C 13 36.49 0.30 . 1 . . . . . . . . 4963 1 334 . 1 1 30 30 ASN HB3 H 1 2.08 0.02 . 1 . . . . . . . . 4963 1 335 . 1 1 30 30 ASN HB2 H 1 0.11 0.02 . 1 . . . . . . . . 4963 1 336 . 1 1 30 30 ASN CG C 13 176.28 0.30 . 1 . . . . . . . . 4963 1 337 . 1 1 30 30 ASN ND2 N 15 112.30 0.30 . 1 . . . . . . . . 4963 1 338 . 1 1 30 30 ASN HD21 H 1 7.21 0.02 . 2 . . . . . . . . 4963 1 339 . 1 1 30 30 ASN HD22 H 1 6.24 0.02 . 2 . . . . . . . . 4963 1 340 . 1 1 30 30 ASN C C 13 176.39 0.30 . 1 . . . . . . . . 4963 1 341 . 1 1 31 31 HIS N N 15 122.81 0.30 . 1 . . . . . . . . 4963 1 342 . 1 1 31 31 HIS H H 1 8.72 0.02 . 1 . . . . . . . . 4963 1 343 . 1 1 31 31 HIS CA C 13 58.94 0.30 . 1 . . . . . . . . 4963 1 344 . 1 1 31 31 HIS HA H 1 4.19 0.02 . 1 . . . . . . . . 4963 1 345 . 1 1 31 31 HIS CB C 13 30.68 0.30 . 1 . . . . . . . . 4963 1 346 . 1 1 31 31 HIS HB3 H 1 3.10 0.02 . 1 . . . . . . . . 4963 1 347 . 1 1 31 31 HIS HB2 H 1 3.22 0.02 . 1 . . . . . . . . 4963 1 348 . 1 1 31 31 HIS CD2 C 13 118.20 0.30 . 1 . . . . . . . . 4963 1 349 . 1 1 31 31 HIS HD2 H 1 6.89 0.02 . 1 . . . . . . . . 4963 1 350 . 1 1 31 31 HIS NE2 N 15 167.55 0.30 . 1 . . . . . . . . 4963 1 351 . 1 1 31 31 HIS CE1 C 13 138.51 0.30 . 1 . . . . . . . . 4963 1 352 . 1 1 31 31 HIS HE1 H 1 7.70 0.02 . 1 . . . . . . . . 4963 1 353 . 1 1 31 31 HIS ND1 N 15 240.06 0.30 . 1 . . . . . . . . 4963 1 354 . 1 1 31 31 HIS C C 13 176.39 0.30 . 1 . . . . . . . . 4963 1 355 . 1 1 32 32 ASN N N 15 115.59 0.30 . 1 . . . . . . . . 4963 1 356 . 1 1 32 32 ASN H H 1 8.04 0.02 . 1 . . . . . . . . 4963 1 357 . 1 1 32 32 ASN CA C 13 55.91 0.30 . 1 . . . . . . . . 4963 1 358 . 1 1 32 32 ASN HA H 1 4.38 0.02 . 1 . . . . . . . . 4963 1 359 . 1 1 32 32 ASN CB C 13 38.23 0.30 . 1 . . . . . . . . 4963 1 360 . 1 1 32 32 ASN HB3 H 1 2.72 0.02 . 1 . . . . . . . . 4963 1 361 . 1 1 32 32 ASN HB2 H 1 2.95 0.02 . 1 . . . . . . . . 4963 1 362 . 1 1 32 32 ASN CG C 13 176.10 0.30 . 1 . . . . . . . . 4963 1 363 . 1 1 32 32 ASN ND2 N 15 115.40 0.30 . 1 . . . . . . . . 4963 1 364 . 1 1 32 32 ASN HD21 H 1 7.49 0.02 . 2 . . . . . . . . 4963 1 365 . 1 1 32 32 ASN HD22 H 1 7.41 0.02 . 2 . . . . . . . . 4963 1 366 . 1 1 32 32 ASN C C 13 176.47 0.30 . 1 . . . . . . . . 4963 1 367 . 1 1 33 33 ILE N N 15 107.50 0.30 . 1 . . . . . . . . 4963 1 368 . 1 1 33 33 ILE H H 1 6.29 0.02 . 1 . . . . . . . . 4963 1 369 . 1 1 33 33 ILE CA C 13 59.64 0.30 . 1 . . . . . . . . 4963 1 370 . 1 1 33 33 ILE HA H 1 4.36 0.02 . 1 . . . . . . . . 4963 1 371 . 1 1 33 33 ILE CB C 13 38.52 0.30 . 1 . . . . . . . . 4963 1 372 . 1 1 33 33 ILE HB H 1 1.93 0.02 . 1 . . . . . . . . 4963 1 373 . 1 1 33 33 ILE CG1 C 13 25.58 0.30 . 1 . . . . . . . . 4963 1 374 . 1 1 33 33 ILE HG13 H 1 0.73 0.02 . 1 . . . . . . . . 4963 1 375 . 1 1 33 33 ILE HG12 H 1 0.93 0.02 . 1 . . . . . . . . 4963 1 376 . 1 1 33 33 ILE CD1 C 13 13.73 0.30 . 1 . . . . . . . . 4963 1 377 . 1 1 33 33 ILE HD11 H 1 0.74 0.02 . 1 . . . . . . . . 4963 1 378 . 1 1 33 33 ILE HD12 H 1 0.74 0.02 . 1 . . . . . . . . 4963 1 379 . 1 1 33 33 ILE HD13 H 1 0.74 0.02 . 1 . . . . . . . . 4963 1 380 . 1 1 33 33 ILE CG2 C 13 17.31 0.30 . 1 . . . . . . . . 4963 1 381 . 1 1 33 33 ILE HG21 H 1 0.72 0.02 . 1 . . . . . . . . 4963 1 382 . 1 1 33 33 ILE HG22 H 1 0.72 0.02 . 1 . . . . . . . . 4963 1 383 . 1 1 33 33 ILE HG23 H 1 0.72 0.02 . 1 . . . . . . . . 4963 1 384 . 1 1 33 33 ILE C C 13 174.11 0.30 . 1 . . . . . . . . 4963 1 385 . 1 1 34 34 LYS N N 15 118.40 0.30 . 1 . . . . . . . . 4963 1 386 . 1 1 34 34 LYS H H 1 7.16 0.02 . 1 . . . . . . . . 4963 1 387 . 1 1 34 34 LYS CA C 13 56.91 0.30 . 1 . . . . . . . . 4963 1 388 . 1 1 34 34 LYS HA H 1 2.31 0.02 . 1 . . . . . . . . 4963 1 389 . 1 1 34 34 LYS CB C 13 28.18 0.30 . 1 . . . . . . . . 4963 1 390 . 1 1 34 34 LYS HB3 H 1 0.70 0.02 . 1 . . . . . . . . 4963 1 391 . 1 1 34 34 LYS HB2 H 1 1.83 0.02 . 1 . . . . . . . . 4963 1 392 . 1 1 34 34 LYS CG C 13 24.72 0.30 . 1 . . . . . . . . 4963 1 393 . 1 1 34 34 LYS HG3 H 1 0.69 0.02 . 2 . . . . . . . . 4963 1 394 . 1 1 34 34 LYS HG2 H 1 0.93 0.02 . 2 . . . . . . . . 4963 1 395 . 1 1 34 34 LYS CD C 13 29.26 0.30 . 1 . . . . . . . . 4963 1 396 . 1 1 34 34 LYS HD3 H 1 1.48 0.02 . 1 . . . . . . . . 4963 1 397 . 1 1 34 34 LYS HD2 H 1 1.48 0.02 . 1 . . . . . . . . 4963 1 398 . 1 1 34 34 LYS CE C 13 42.38 0.30 . 1 . . . . . . . . 4963 1 399 . 1 1 34 34 LYS HE3 H 1 2.95 0.02 . 1 . . . . . . . . 4963 1 400 . 1 1 34 34 LYS HE2 H 1 2.95 0.02 . 1 . . . . . . . . 4963 1 401 . 1 1 34 34 LYS C C 13 173.48 0.30 . 1 . . . . . . . . 4963 1 402 . 1 1 35 35 LYS N N 15 117.33 0.30 . 1 . . . . . . . . 4963 1 403 . 1 1 35 35 LYS H H 1 7.23 0.02 . 1 . . . . . . . . 4963 1 404 . 1 1 35 35 LYS CA C 13 54.41 0.30 . 1 . . . . . . . . 4963 1 405 . 1 1 35 35 LYS HA H 1 4.88 0.02 . 1 . . . . . . . . 4963 1 406 . 1 1 35 35 LYS CB C 13 38.02 0.30 . 1 . . . . . . . . 4963 1 407 . 1 1 35 35 LYS HB3 H 1 1.65 0.02 . 1 . . . . . . . . 4963 1 408 . 1 1 35 35 LYS HB2 H 1 1.49 0.02 . 1 . . . . . . . . 4963 1 409 . 1 1 35 35 LYS CG C 13 24.86 0.30 . 1 . . . . . . . . 4963 1 410 . 1 1 35 35 LYS HG3 H 1 1.38 0.02 . 1 . . . . . . . . 4963 1 411 . 1 1 35 35 LYS HG2 H 1 1.38 0.02 . 1 . . . . . . . . 4963 1 412 . 1 1 35 35 LYS CD C 13 29.02 0.30 . 1 . . . . . . . . 4963 1 413 . 1 1 35 35 LYS HD3 H 1 1.69 0.02 . 2 . . . . . . . . 4963 1 414 . 1 1 35 35 LYS HD2 H 1 1.76 0.02 . 2 . . . . . . . . 4963 1 415 . 1 1 35 35 LYS CE C 13 42.17 0.30 . 1 . . . . . . . . 4963 1 416 . 1 1 35 35 LYS HE3 H 1 3.04 0.02 . 1 . . . . . . . . 4963 1 417 . 1 1 35 35 LYS HE2 H 1 3.04 0.02 . 1 . . . . . . . . 4963 1 418 . 1 1 35 35 LYS C C 13 174.62 0.30 . 1 . . . . . . . . 4963 1 419 . 1 1 36 36 THR N N 15 112.38 0.30 . 1 . . . . . . . . 4963 1 420 . 1 1 36 36 THR H H 1 7.99 0.02 . 1 . . . . . . . . 4963 1 421 . 1 1 36 36 THR CA C 13 58.65 0.30 . 1 . . . . . . . . 4963 1 422 . 1 1 36 36 THR HA H 1 5.52 0.02 . 1 . . . . . . . . 4963 1 423 . 1 1 36 36 THR CB C 13 71.21 0.30 . 1 . . . . . . . . 4963 1 424 . 1 1 36 36 THR HB H 1 4.04 0.02 . 1 . . . . . . . . 4963 1 425 . 1 1 36 36 THR CG2 C 13 22.75 0.30 . 1 . . . . . . . . 4963 1 426 . 1 1 36 36 THR HG21 H 1 1.20 0.02 . 1 . . . . . . . . 4963 1 427 . 1 1 36 36 THR HG22 H 1 1.20 0.02 . 1 . . . . . . . . 4963 1 428 . 1 1 36 36 THR HG23 H 1 1.20 0.02 . 1 . . . . . . . . 4963 1 429 . 1 1 36 36 THR C C 13 173.59 0.30 . 1 . . . . . . . . 4963 1 430 . 1 1 37 37 GLN N N 15 113.70 0.30 . 1 . . . . . . . . 4963 1 431 . 1 1 37 37 GLN H H 1 9.29 0.02 . 1 . . . . . . . . 4963 1 432 . 1 1 37 37 GLN CA C 13 54.86 0.30 . 1 . . . . . . . . 4963 1 433 . 1 1 37 37 GLN HA H 1 4.79 0.02 . 1 . . . . . . . . 4963 1 434 . 1 1 37 37 GLN CB C 13 31.76 0.30 . 1 . . . . . . . . 4963 1 435 . 1 1 37 37 GLN HB3 H 1 2.55 0.02 . 1 . . . . . . . . 4963 1 436 . 1 1 37 37 GLN HB2 H 1 2.55 0.02 . 1 . . . . . . . . 4963 1 437 . 1 1 37 37 GLN CG C 13 31.96 0.30 . 1 . . . . . . . . 4963 1 438 . 1 1 37 37 GLN HG3 H 1 2.40 0.02 . 2 . . . . . . . . 4963 1 439 . 1 1 37 37 GLN HG2 H 1 2.92 0.02 . 2 . . . . . . . . 4963 1 440 . 1 1 37 37 GLN CD C 13 180.55 0.30 . 1 . . . . . . . . 4963 1 441 . 1 1 37 37 GLN NE2 N 15 116.02 0.30 . 1 . . . . . . . . 4963 1 442 . 1 1 37 37 GLN HE21 H 1 8.32 0.02 . 2 . . . . . . . . 4963 1 443 . 1 1 37 37 GLN HE22 H 1 7.12 0.02 . 2 . . . . . . . . 4963 1 444 . 1 1 37 37 GLN C C 13 174.39 0.30 . 1 . . . . . . . . 4963 1 445 . 1 1 38 38 TRP N N 15 121.21 0.30 . 1 . . . . . . . . 4963 1 446 . 1 1 38 38 TRP H H 1 9.10 0.02 . 1 . . . . . . . . 4963 1 447 . 1 1 38 38 TRP CA C 13 58.27 0.30 . 1 . . . . . . . . 4963 1 448 . 1 1 38 38 TRP HA H 1 5.24 0.02 . 1 . . . . . . . . 4963 1 449 . 1 1 38 38 TRP CB C 13 31.41 0.30 . 1 . . . . . . . . 4963 1 450 . 1 1 38 38 TRP HB3 H 1 3.61 0.02 . 1 . . . . . . . . 4963 1 451 . 1 1 38 38 TRP HB2 H 1 3.14 0.02 . 1 . . . . . . . . 4963 1 452 . 1 1 38 38 TRP CD1 C 13 128.00 0.30 . 1 . . . . . . . . 4963 1 453 . 1 1 38 38 TRP HD1 H 1 7.44 0.02 . 1 . . . . . . . . 4963 1 454 . 1 1 38 38 TRP NE1 N 15 129.45 0.30 . 1 . . . . . . . . 4963 1 455 . 1 1 38 38 TRP HE1 H 1 10.28 0.02 . 1 . . . . . . . . 4963 1 456 . 1 1 38 38 TRP CZ2 C 13 114.10 0.30 . 1 . . . . . . . . 4963 1 457 . 1 1 38 38 TRP HZ2 H 1 7.07 0.02 . 1 . . . . . . . . 4963 1 458 . 1 1 38 38 TRP CH2 C 13 123.00 0.30 . 1 . . . . . . . . 4963 1 459 . 1 1 38 38 TRP HH2 H 1 6.81 0.02 . 1 . . . . . . . . 4963 1 460 . 1 1 38 38 TRP CZ3 C 13 122.00 0.30 . 1 . . . . . . . . 4963 1 461 . 1 1 38 38 TRP HZ3 H 1 6.88 0.02 . 1 . . . . . . . . 4963 1 462 . 1 1 38 38 TRP CE3 C 13 121.90 0.30 . 1 . . . . . . . . 4963 1 463 . 1 1 38 38 TRP HE3 H 1 8.31 0.02 . 1 . . . . . . . . 4963 1 464 . 1 1 38 38 TRP C C 13 177.53 0.30 . 1 . . . . . . . . 4963 1 465 . 1 1 39 39 GLU N N 15 117.39 0.30 . 1 . . . . . . . . 4963 1 466 . 1 1 39 39 GLU H H 1 8.65 0.02 . 1 . . . . . . . . 4963 1 467 . 1 1 39 39 GLU CA C 13 58.23 0.30 . 1 . . . . . . . . 4963 1 468 . 1 1 39 39 GLU HA H 1 4.17 0.02 . 1 . . . . . . . . 4963 1 469 . 1 1 39 39 GLU CB C 13 29.06 0.30 . 1 . . . . . . . . 4963 1 470 . 1 1 39 39 GLU HB3 H 1 1.75 0.02 . 1 . . . . . . . . 4963 1 471 . 1 1 39 39 GLU HB2 H 1 2.04 0.02 . 1 . . . . . . . . 4963 1 472 . 1 1 39 39 GLU CG C 13 37.12 0.30 . 1 . . . . . . . . 4963 1 473 . 1 1 39 39 GLU HG3 H 1 2.26 0.02 . 2 . . . . . . . . 4963 1 474 . 1 1 39 39 GLU HG2 H 1 2.49 0.02 . 2 . . . . . . . . 4963 1 475 . 1 1 39 39 GLU C C 13 175.31 0.30 . 1 . . . . . . . . 4963 1 476 . 1 1 40 40 ASP N N 15 125.22 0.30 . 1 . . . . . . . . 4963 1 477 . 1 1 40 40 ASP H H 1 8.32 0.02 . 1 . . . . . . . . 4963 1 478 . 1 1 40 40 ASP CA C 13 50.27 0.30 . 1 . . . . . . . . 4963 1 479 . 1 1 40 40 ASP HA H 1 2.89 0.02 . 1 . . . . . . . . 4963 1 480 . 1 1 40 40 ASP CB C 13 41.66 0.30 . 1 . . . . . . . . 4963 1 481 . 1 1 40 40 ASP HB3 H 1 2.25 0.02 . 1 . . . . . . . . 4963 1 482 . 1 1 40 40 ASP HB2 H 1 2.57 0.02 . 1 . . . . . . . . 4963 1 483 . 1 1 41 41 PRO CA C 13 62.97 0.30 . 1 . . . . . . . . 4963 1 484 . 1 1 41 41 PRO HA H 1 3.99 0.02 . 1 . . . . . . . . 4963 1 485 . 1 1 41 41 PRO CB C 13 31.12 0.30 . 1 . . . . . . . . 4963 1 486 . 1 1 41 41 PRO HB3 H 1 0.88 0.02 . 1 . . . . . . . . 4963 1 487 . 1 1 41 41 PRO HB2 H 1 0.88 0.02 . 1 . . . . . . . . 4963 1 488 . 1 1 41 41 PRO CG C 13 25.95 0.30 . 1 . . . . . . . . 4963 1 489 . 1 1 41 41 PRO HG3 H 1 0.08 0.02 . 2 . . . . . . . . 4963 1 490 . 1 1 41 41 PRO HG2 H 1 0.55 0.02 . 2 . . . . . . . . 4963 1 491 . 1 1 41 41 PRO CD C 13 49.74 0.30 . 1 . . . . . . . . 4963 1 492 . 1 1 41 41 PRO HD3 H 1 2.72 0.02 . 1 . . . . . . . . 4963 1 493 . 1 1 41 41 PRO HD2 H 1 2.72 0.02 . 1 . . . . . . . . 4963 1 494 . 1 1 41 41 PRO C C 13 177.80 0.30 . 1 . . . . . . . . 4963 1 495 . 1 1 42 42 ARG N N 15 119.35 0.30 . 1 . . . . . . . . 4963 1 496 . 1 1 42 42 ARG H H 1 8.63 0.02 . 1 . . . . . . . . 4963 1 497 . 1 1 42 42 ARG CA C 13 56.90 0.30 . 1 . . . . . . . . 4963 1 498 . 1 1 42 42 ARG HA H 1 3.91 0.02 . 1 . . . . . . . . 4963 1 499 . 1 1 42 42 ARG CB C 13 29.99 0.30 . 1 . . . . . . . . 4963 1 500 . 1 1 42 42 ARG HB3 H 1 1.82 0.02 . 1 . . . . . . . . 4963 1 501 . 1 1 42 42 ARG HB2 H 1 1.59 0.02 . 1 . . . . . . . . 4963 1 502 . 1 1 42 42 ARG CG C 13 26.67 0.30 . 1 . . . . . . . . 4963 1 503 . 1 1 42 42 ARG HG3 H 1 1.16 0.02 . 2 . . . . . . . . 4963 1 504 . 1 1 42 42 ARG HG2 H 1 1.74 0.02 . 2 . . . . . . . . 4963 1 505 . 1 1 42 42 ARG CD C 13 42.92 0.30 . 1 . . . . . . . . 4963 1 506 . 1 1 42 42 ARG HD3 H 1 2.75 0.02 . 1 . . . . . . . . 4963 1 507 . 1 1 42 42 ARG HD2 H 1 2.75 0.02 . 1 . . . . . . . . 4963 1 508 . 1 1 42 42 ARG NE N 15 84.52 0.30 . 1 . . . . . . . . 4963 1 509 . 1 1 42 42 ARG HE H 1 8.70 0.02 . 1 . . . . . . . . 4963 1 510 . 1 1 42 42 ARG CZ C 13 157.16 0.30 . 1 . . . . . . . . 4963 1 511 . 1 1 42 42 ARG NH2 N 15 73.10 0.30 . 2 . . . . . . . . 4963 1 512 . 1 1 42 42 ARG HH21 H 1 6.98 0.02 . 1 . . . . . . . . 4963 1 513 . 1 1 42 42 ARG C C 13 176.97 0.30 . 1 . . . . . . . . 4963 1 514 . 1 1 43 43 MET N N 15 116.39 0.30 . 1 . . . . . . . . 4963 1 515 . 1 1 43 43 MET H H 1 7.31 0.02 . 1 . . . . . . . . 4963 1 516 . 1 1 43 43 MET CA C 13 54.91 0.30 . 1 . . . . . . . . 4963 1 517 . 1 1 43 43 MET HA H 1 4.39 0.02 . 1 . . . . . . . . 4963 1 518 . 1 1 43 43 MET CB C 13 32.72 0.30 . 1 . . . . . . . . 4963 1 519 . 1 1 43 43 MET HB3 H 1 2.16 0.02 . 1 . . . . . . . . 4963 1 520 . 1 1 43 43 MET HB2 H 1 1.93 0.02 . 1 . . . . . . . . 4963 1 521 . 1 1 43 43 MET CG C 13 32.32 0.30 . 1 . . . . . . . . 4963 1 522 . 1 1 43 43 MET HG3 H 1 2.38 0.02 . 2 . . . . . . . . 4963 1 523 . 1 1 43 43 MET HG2 H 1 2.47 0.02 . 2 . . . . . . . . 4963 1 524 . 1 1 43 43 MET CE C 13 17.15 0.30 . 1 . . . . . . . . 4963 1 525 . 1 1 43 43 MET HE1 H 1 2.08 0.02 . 1 . . . . . . . . 4963 1 526 . 1 1 43 43 MET HE2 H 1 2.08 0.02 . 1 . . . . . . . . 4963 1 527 . 1 1 43 43 MET HE3 H 1 2.08 0.02 . 1 . . . . . . . . 4963 1 528 . 1 1 43 43 MET C C 13 175.79 0.30 . 1 . . . . . . . . 4963 1 529 . 1 1 44 44 GLN N N 15 119.81 0.30 . 1 . . . . . . . . 4963 1 530 . 1 1 44 44 GLN H H 1 7.61 0.02 . 1 . . . . . . . . 4963 1 531 . 1 1 44 44 GLN CA C 13 55.67 0.30 . 1 . . . . . . . . 4963 1 532 . 1 1 44 44 GLN HA H 1 4.25 0.02 . 1 . . . . . . . . 4963 1 533 . 1 1 44 44 GLN CB C 13 29.54 0.30 . 1 . . . . . . . . 4963 1 534 . 1 1 44 44 GLN HB3 H 1 2.01 0.02 . 1 . . . . . . . . 4963 1 535 . 1 1 44 44 GLN HB2 H 1 1.91 0.02 . 1 . . . . . . . . 4963 1 536 . 1 1 44 44 GLN CG C 13 33.60 0.30 . 1 . . . . . . . . 4963 1 537 . 1 1 44 44 GLN HG3 H 1 2.25 0.02 . 1 . . . . . . . . 4963 1 538 . 1 1 44 44 GLN HG2 H 1 2.25 0.02 . 1 . . . . . . . . 4963 1 539 . 1 1 44 44 GLN CD C 13 180.05 0.30 . 1 . . . . . . . . 4963 1 540 . 1 1 44 44 GLN NE2 N 15 112.28 0.30 . 1 . . . . . . . . 4963 1 541 . 1 1 44 44 GLN HE21 H 1 7.46 0.02 . 2 . . . . . . . . 4963 1 542 . 1 1 44 44 GLN HE22 H 1 6.81 0.02 . 2 . . . . . . . . 4963 1 543 . 1 1 44 44 GLN C C 13 175.30 0.30 . 1 . . . . . . . . 4963 1 544 . 1 1 45 45 ASN N N 15 119.78 0.30 . 1 . . . . . . . . 4963 1 545 . 1 1 45 45 ASN H H 1 8.31 0.02 . 1 . . . . . . . . 4963 1 546 . 1 1 45 45 ASN CA C 13 53.11 0.30 . 1 . . . . . . . . 4963 1 547 . 1 1 45 45 ASN HA H 1 4.68 0.02 . 1 . . . . . . . . 4963 1 548 . 1 1 45 45 ASN CB C 13 38.65 0.30 . 1 . . . . . . . . 4963 1 549 . 1 1 45 45 ASN HB3 H 1 2.71 0.02 . 2 . . . . . . . . 4963 1 550 . 1 1 45 45 ASN HB2 H 1 2.79 0.02 . 2 . . . . . . . . 4963 1 551 . 1 1 45 45 ASN CG C 13 176.92 0.30 . 1 . . . . . . . . 4963 1 552 . 1 1 45 45 ASN ND2 N 15 112.63 0.30 . 1 . . . . . . . . 4963 1 553 . 1 1 45 45 ASN HD21 H 1 7.55 0.02 . 2 . . . . . . . . 4963 1 554 . 1 1 45 45 ASN HD22 H 1 6.84 0.02 . 2 . . . . . . . . 4963 1 555 . 1 1 45 45 ASN C C 13 174.88 0.30 . 1 . . . . . . . . 4963 1 556 . 1 1 46 46 VAL N N 15 120.20 0.30 . 1 . . . . . . . . 4963 1 557 . 1 1 46 46 VAL H H 1 7.92 0.02 . 1 . . . . . . . . 4963 1 558 . 1 1 46 46 VAL CA C 13 61.97 0.30 . 1 . . . . . . . . 4963 1 559 . 1 1 46 46 VAL HA H 1 4.10 0.02 . 1 . . . . . . . . 4963 1 560 . 1 1 46 46 VAL CB C 13 32.58 0.30 . 1 . . . . . . . . 4963 1 561 . 1 1 46 46 VAL HB H 1 2.07 0.02 . 1 . . . . . . . . 4963 1 562 . 1 1 46 46 VAL CG2 C 13 20.70 0.30 . 1 . . . . . . . . 4963 1 563 . 1 1 46 46 VAL HG21 H 1 0.91 0.02 . 1 . . . . . . . . 4963 1 564 . 1 1 46 46 VAL HG22 H 1 0.91 0.02 . 1 . . . . . . . . 4963 1 565 . 1 1 46 46 VAL HG23 H 1 0.91 0.02 . 1 . . . . . . . . 4963 1 566 . 1 1 46 46 VAL CG1 C 13 20.70 0.30 . 1 . . . . . . . . 4963 1 567 . 1 1 46 46 VAL HG11 H 1 0.91 0.02 . 1 . . . . . . . . 4963 1 568 . 1 1 46 46 VAL HG12 H 1 0.91 0.02 . 1 . . . . . . . . 4963 1 569 . 1 1 46 46 VAL HG13 H 1 0.91 0.02 . 1 . . . . . . . . 4963 1 570 . 1 1 46 46 VAL C C 13 175.51 0.30 . 1 . . . . . . . . 4963 1 571 . 1 1 47 47 ALA N N 15 127.63 0.30 . 1 . . . . . . . . 4963 1 572 . 1 1 47 47 ALA H H 1 8.29 0.02 . 1 . . . . . . . . 4963 1 573 . 1 1 47 47 ALA CA C 13 52.16 0.30 . 1 . . . . . . . . 4963 1 574 . 1 1 47 47 ALA HA H 1 4.35 0.02 . 1 . . . . . . . . 4963 1 575 . 1 1 47 47 ALA CB C 13 19.14 0.30 . 1 . . . . . . . . 4963 1 576 . 1 1 47 47 ALA HB1 H 1 1.36 0.02 . 1 . . . . . . . . 4963 1 577 . 1 1 47 47 ALA HB2 H 1 1.36 0.02 . 1 . . . . . . . . 4963 1 578 . 1 1 47 47 ALA HB3 H 1 1.36 0.02 . 1 . . . . . . . . 4963 1 579 . 1 1 47 47 ALA C C 13 177.39 0.30 . 1 . . . . . . . . 4963 1 580 . 1 1 48 48 ILE N N 15 120.74 0.30 . 1 . . . . . . . . 4963 1 581 . 1 1 48 48 ILE H H 1 8.13 0.02 . 1 . . . . . . . . 4963 1 582 . 1 1 48 48 ILE CA C 13 60.93 0.30 . 1 . . . . . . . . 4963 1 583 . 1 1 48 48 ILE HA H 1 4.24 0.02 . 1 . . . . . . . . 4963 1 584 . 1 1 48 48 ILE CB C 13 38.50 0.30 . 1 . . . . . . . . 4963 1 585 . 1 1 48 48 ILE HB H 1 1.91 0.02 . 1 . . . . . . . . 4963 1 586 . 1 1 48 48 ILE CG1 C 13 27.11 0.30 . 1 . . . . . . . . 4963 1 587 . 1 1 48 48 ILE HG13 H 1 1.21 0.02 . 1 . . . . . . . . 4963 1 588 . 1 1 48 48 ILE HG12 H 1 1.49 0.02 . 1 . . . . . . . . 4963 1 589 . 1 1 48 48 ILE CD1 C 13 12.75 0.30 . 1 . . . . . . . . 4963 1 590 . 1 1 48 48 ILE HD11 H 1 0.86 0.02 . 1 . . . . . . . . 4963 1 591 . 1 1 48 48 ILE HD12 H 1 0.86 0.02 . 1 . . . . . . . . 4963 1 592 . 1 1 48 48 ILE HD13 H 1 0.86 0.02 . 1 . . . . . . . . 4963 1 593 . 1 1 48 48 ILE CG2 C 13 17.53 0.30 . 1 . . . . . . . . 4963 1 594 . 1 1 48 48 ILE HG21 H 1 0.92 0.02 . 1 . . . . . . . . 4963 1 595 . 1 1 48 48 ILE HG22 H 1 0.92 0.02 . 1 . . . . . . . . 4963 1 596 . 1 1 48 48 ILE HG23 H 1 0.92 0.02 . 1 . . . . . . . . 4963 1 597 . 1 1 48 48 ILE C C 13 176.45 0.30 . 1 . . . . . . . . 4963 1 598 . 1 1 49 49 THR N N 15 117.60 0.30 . 1 . . . . . . . . 4963 1 599 . 1 1 49 49 THR H H 1 8.14 0.02 . 1 . . . . . . . . 4963 1 600 . 1 1 49 49 THR CA C 13 61.37 0.30 . 1 . . . . . . . . 4963 1 601 . 1 1 49 49 THR HA H 1 4.38 0.02 . 1 . . . . . . . . 4963 1 602 . 1 1 49 49 THR CB C 13 69.70 0.30 . 1 . . . . . . . . 4963 1 603 . 1 1 49 49 THR HB H 1 4.27 0.02 . 1 . . . . . . . . 4963 1 604 . 1 1 49 49 THR CG2 C 13 21.32 0.30 . 1 . . . . . . . . 4963 1 605 . 1 1 49 49 THR HG21 H 1 1.19 0.02 . 1 . . . . . . . . 4963 1 606 . 1 1 49 49 THR HG22 H 1 1.19 0.02 . 1 . . . . . . . . 4963 1 607 . 1 1 49 49 THR HG23 H 1 1.19 0.02 . 1 . . . . . . . . 4963 1 608 . 1 1 49 49 THR C C 13 174.01 0.30 . 1 . . . . . . . . 4963 1 609 . 1 1 50 50 GLY N N 15 117.59 0.30 . 1 . . . . . . . . 4963 1 610 . 1 1 50 50 GLY H H 1 7.93 0.02 . 1 . . . . . . . . 4963 1 611 . 1 1 50 50 GLY CA C 13 46.03 0.30 . 1 . . . . . . . . 4963 1 612 . 1 1 50 50 GLY HA3 H 1 3.78 0.02 . 1 . . . . . . . . 4963 1 613 . 1 1 50 50 GLY HA2 H 1 3.78 0.02 . 1 . . . . . . . . 4963 1 stop_ save_ save_shift_set_for_molecule_B _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_for_molecule_B _Assigned_chem_shift_list.Entry_ID 4963 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 ; Resonances for the first two residues (GS), which were vector derived, were not observed in HN-detect experiments. Resonances for Ser 607 were obtained from Ha detect experiments. Residues leu 608 - thr 613 exist in multiple conformations on the NMR timescale due to cis/trans isomerization at the leu 608 - pro 609 and ile - 610 - pro 611 peptide bonds. Only chemical shifts for the major conformer are reported. ; _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 . . 3 $Sample_3 . 4963 2 . . 4 $Sample_4 . 4963 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 GLY CA C 13 43.00 0.30 . 1 . . . . . . . . 4963 2 2 . 2 2 1 1 GLY HA3 H 1 3.90 0.02 . 1 . . . . . . . . 4963 2 3 . 2 2 1 1 GLY HA2 H 1 3.90 0.02 . 1 . . . . . . . . 4963 2 4 . 2 2 2 2 SER N N 15 115.93 0.30 . 1 . . . . . . . . 4963 2 5 . 2 2 2 2 SER CA C 13 57.86 0.30 . 1 . . . . . . . . 4963 2 6 . 2 2 2 2 SER HA H 1 4.61 0.02 . 1 . . . . . . . . 4963 2 7 . 2 2 2 2 SER CB C 13 63.77 0.30 . 1 . . . . . . . . 4963 2 8 . 2 2 2 2 SER HB3 H 1 3.89 0.02 . 1 . . . . . . . . 4963 2 9 . 2 2 2 2 SER HB2 H 1 3.89 0.02 . 1 . . . . . . . . 4963 2 10 . 2 2 2 2 SER C C 13 174.34 0.30 . 1 . . . . . . . . 4963 2 11 . 2 2 3 3 THR N N 15 116.93 0.30 . 1 . . . . . . . . 4963 2 12 . 2 2 3 3 THR H H 1 8.31 0.02 . 1 . . . . . . . . 4963 2 13 . 2 2 3 3 THR CA C 13 61.48 0.30 . 1 . . . . . . . . 4963 2 14 . 2 2 3 3 THR HA H 1 4.38 0.02 . 1 . . . . . . . . 4963 2 15 . 2 2 3 3 THR CB C 13 69.44 0.30 . 1 . . . . . . . . 4963 2 16 . 2 2 3 3 THR HB H 1 4.21 0.02 . 1 . . . . . . . . 4963 2 17 . 2 2 3 3 THR CG2 C 13 21.55 0.30 . 1 . . . . . . . . 4963 2 18 . 2 2 3 3 THR HG21 H 1 1.21 0.02 . 1 . . . . . . . . 4963 2 19 . 2 2 3 3 THR HG22 H 1 1.21 0.02 . 1 . . . . . . . . 4963 2 20 . 2 2 3 3 THR HG23 H 1 1.21 0.02 . 1 . . . . . . . . 4963 2 21 . 2 2 3 3 THR C C 13 173.97 0.30 . 1 . . . . . . . . 4963 2 22 . 2 2 4 4 LEU N N 15 126.44 0.30 . 1 . . . . . . . . 4963 2 23 . 2 2 4 4 LEU H H 1 8.27 0.02 . 1 . . . . . . . . 4963 2 24 . 2 2 4 4 LEU CA C 13 52.77 0.30 . 1 . . . . . . . . 4963 2 25 . 2 2 4 4 LEU HA H 1 4.62 0.02 . 1 . . . . . . . . 4963 2 26 . 2 2 4 4 LEU CB C 13 41.62 0.30 . 1 . . . . . . . . 4963 2 27 . 2 2 4 4 LEU HB3 H 1 1.58 0.02 . 2 . . . . . . . . 4963 2 28 . 2 2 4 4 LEU HB2 H 1 1.54 0.02 . 2 . . . . . . . . 4963 2 29 . 2 2 4 4 LEU CG C 13 26.95 0.30 . 1 . . . . . . . . 4963 2 30 . 2 2 4 4 LEU HG H 1 1.68 0.02 . 1 . . . . . . . . 4963 2 31 . 2 2 4 4 LEU CD1 C 13 23.12 0.30 . 2 . . . . . . . . 4963 2 32 . 2 2 4 4 LEU HD11 H 1 0.90 0.02 . 2 . . . . . . . . 4963 2 33 . 2 2 4 4 LEU HD12 H 1 0.90 0.02 . 2 . . . . . . . . 4963 2 34 . 2 2 4 4 LEU HD13 H 1 0.90 0.02 . 2 . . . . . . . . 4963 2 35 . 2 2 4 4 LEU CD2 C 13 24.97 0.30 . 2 . . . . . . . . 4963 2 36 . 2 2 4 4 LEU HD21 H 1 0.94 0.02 . 2 . . . . . . . . 4963 2 37 . 2 2 4 4 LEU HD22 H 1 0.94 0.02 . 2 . . . . . . . . 4963 2 38 . 2 2 4 4 LEU HD23 H 1 0.94 0.02 . 2 . . . . . . . . 4963 2 39 . 2 2 5 5 PRO N N 15 136.28 0.30 . 1 . . . . . . . . 4963 2 40 . 2 2 5 5 PRO CA C 13 62.43 0.30 . 1 . . . . . . . . 4963 2 41 . 2 2 5 5 PRO HA H 1 4.41 0.02 . 1 . . . . . . . . 4963 2 42 . 2 2 5 5 PRO CB C 13 31.61 0.30 . 1 . . . . . . . . 4963 2 43 . 2 2 5 5 PRO HB3 H 1 1.79 0.02 . 1 . . . . . . . . 4963 2 44 . 2 2 5 5 PRO HB2 H 1 2.18 0.02 . 1 . . . . . . . . 4963 2 45 . 2 2 5 5 PRO CG C 13 27.12 0.30 . 1 . . . . . . . . 4963 2 46 . 2 2 5 5 PRO HG3 H 1 1.95 0.02 . 1 . . . . . . . . 4963 2 47 . 2 2 5 5 PRO HG2 H 1 1.95 0.02 . 1 . . . . . . . . 4963 2 48 . 2 2 5 5 PRO CD C 13 50.21 0.30 . 1 . . . . . . . . 4963 2 49 . 2 2 5 5 PRO HD3 H 1 3.83 0.02 . 2 . . . . . . . . 4963 2 50 . 2 2 5 5 PRO HD2 H 1 3.59 0.02 . 2 . . . . . . . . 4963 2 51 . 2 2 5 5 PRO C C 13 176.19 0.30 . 1 . . . . . . . . 4963 2 52 . 2 2 6 6 ILE N N 15 122.91 0.30 . 1 . . . . . . . . 4963 2 53 . 2 2 6 6 ILE H H 1 8.19 0.02 . 1 . . . . . . . . 4963 2 54 . 2 2 6 6 ILE CA C 13 58.34 0.30 . 1 . . . . . . . . 4963 2 55 . 2 2 6 6 ILE HA H 1 4.34 0.02 . 1 . . . . . . . . 4963 2 56 . 2 2 6 6 ILE CB C 13 38.23 0.30 . 1 . . . . . . . . 4963 2 57 . 2 2 6 6 ILE HB H 1 1.82 0.02 . 1 . . . . . . . . 4963 2 58 . 2 2 6 6 ILE CG1 C 13 26.99 0.30 . 1 . . . . . . . . 4963 2 59 . 2 2 6 6 ILE HG13 H 1 1.55 0.02 . 2 . . . . . . . . 4963 2 60 . 2 2 6 6 ILE HG12 H 1 1.21 0.02 . 2 . . . . . . . . 4963 2 61 . 2 2 6 6 ILE CD1 C 13 12.62 0.30 . 1 . . . . . . . . 4963 2 62 . 2 2 6 6 ILE HD11 H 1 0.89 0.02 . 1 . . . . . . . . 4963 2 63 . 2 2 6 6 ILE HD12 H 1 0.89 0.02 . 1 . . . . . . . . 4963 2 64 . 2 2 6 6 ILE HD13 H 1 0.89 0.02 . 1 . . . . . . . . 4963 2 65 . 2 2 6 6 ILE CG2 C 13 17.04 0.30 . 1 . . . . . . . . 4963 2 66 . 2 2 6 6 ILE HG21 H 1 0.95 0.02 . 1 . . . . . . . . 4963 2 67 . 2 2 6 6 ILE HG22 H 1 0.95 0.02 . 1 . . . . . . . . 4963 2 68 . 2 2 6 6 ILE HG23 H 1 0.95 0.02 . 1 . . . . . . . . 4963 2 69 . 2 2 7 7 PRO N N 15 140.50 0.30 . 1 . . . . . . . . 4963 2 70 . 2 2 7 7 PRO CA C 13 62.99 0.30 . 1 . . . . . . . . 4963 2 71 . 2 2 7 7 PRO HA H 1 4.34 0.02 . 1 . . . . . . . . 4963 2 72 . 2 2 7 7 PRO CB C 13 31.98 0.30 . 1 . . . . . . . . 4963 2 73 . 2 2 7 7 PRO HB3 H 1 1.85 0.02 . 1 . . . . . . . . 4963 2 74 . 2 2 7 7 PRO HB2 H 1 2.21 0.02 . 1 . . . . . . . . 4963 2 75 . 2 2 7 7 PRO CG C 13 26.91 0.30 . 1 . . . . . . . . 4963 2 76 . 2 2 7 7 PRO HG3 H 1 1.68 0.02 . 2 . . . . . . . . 4963 2 77 . 2 2 7 7 PRO HG2 H 1 1.72 0.02 . 2 . . . . . . . . 4963 2 78 . 2 2 7 7 PRO CD C 13 50.58 0.30 . 1 . . . . . . . . 4963 2 79 . 2 2 7 7 PRO HD3 H 1 3.32 0.02 . 2 . . . . . . . . 4963 2 80 . 2 2 7 7 PRO HD2 H 1 3.75 0.02 . 2 . . . . . . . . 4963 2 81 . 2 2 7 7 PRO C C 13 176.83 0.30 . 1 . . . . . . . . 4963 2 82 . 2 2 8 8 GLY N N 15 109.06 0.30 . 1 . . . . . . . . 4963 2 83 . 2 2 8 8 GLY H H 1 8.46 0.02 . 1 . . . . . . . . 4963 2 84 . 2 2 8 8 GLY CA C 13 44.98 0.30 . 1 . . . . . . . . 4963 2 85 . 2 2 8 8 GLY HA3 H 1 3.96 0.02 . 2 . . . . . . . . 4963 2 86 . 2 2 8 8 GLY HA2 H 1 4.04 0.02 . 2 . . . . . . . . 4963 2 87 . 2 2 8 8 GLY C C 13 173.97 0.30 . 1 . . . . . . . . 4963 2 88 . 2 2 9 9 THR N N 15 115.17 0.30 . 1 . . . . . . . . 4963 2 89 . 2 2 9 9 THR H H 1 7.78 0.02 . 1 . . . . . . . . 4963 2 90 . 2 2 9 9 THR CA C 13 59.34 0.30 . 1 . . . . . . . . 4963 2 91 . 2 2 9 9 THR HA H 1 4.72 0.02 . 1 . . . . . . . . 4963 2 92 . 2 2 9 9 THR CB C 13 69.45 0.30 . 1 . . . . . . . . 4963 2 93 . 2 2 9 9 THR HB H 1 4.29 0.02 . 1 . . . . . . . . 4963 2 94 . 2 2 9 9 THR CG2 C 13 21.51 0.30 . 1 . . . . . . . . 4963 2 95 . 2 2 9 9 THR HG21 H 1 1.34 0.02 . 1 . . . . . . . . 4963 2 96 . 2 2 9 9 THR HG22 H 1 1.34 0.02 . 1 . . . . . . . . 4963 2 97 . 2 2 9 9 THR HG23 H 1 1.34 0.02 . 1 . . . . . . . . 4963 2 98 . 2 2 10 10 PRO N N 15 139.57 0.30 . 1 . . . . . . . . 4963 2 99 . 2 2 10 10 PRO CA C 13 62.04 0.30 . 1 . . . . . . . . 4963 2 100 . 2 2 10 10 PRO HA H 1 4.91 0.02 . 1 . . . . . . . . 4963 2 101 . 2 2 10 10 PRO CB C 13 30.62 0.30 . 1 . . . . . . . . 4963 2 102 . 2 2 10 10 PRO HB3 H 1 1.94 0.02 . 1 . . . . . . . . 4963 2 103 . 2 2 10 10 PRO HB2 H 1 2.38 0.02 . 1 . . . . . . . . 4963 2 104 . 2 2 10 10 PRO CG C 13 27.00 0.30 . 1 . . . . . . . . 4963 2 105 . 2 2 10 10 PRO HG3 H 1 2.04 0.02 . 1 . . . . . . . . 4963 2 106 . 2 2 10 10 PRO HG2 H 1 2.04 0.02 . 1 . . . . . . . . 4963 2 107 . 2 2 10 10 PRO CD C 13 50.94 0.30 . 1 . . . . . . . . 4963 2 108 . 2 2 10 10 PRO HD3 H 1 3.74 0.02 . 2 . . . . . . . . 4963 2 109 . 2 2 10 10 PRO HD2 H 1 3.91 0.02 . 2 . . . . . . . . 4963 2 110 . 2 2 11 11 PRO N N 15 134.98 0.30 . 1 . . . . . . . . 4963 2 111 . 2 2 11 11 PRO CA C 13 60.93 0.30 . 1 . . . . . . . . 4963 2 112 . 2 2 11 11 PRO HA H 1 3.71 0.02 . 1 . . . . . . . . 4963 2 113 . 2 2 11 11 PRO CB C 13 27.77 0.30 . 1 . . . . . . . . 4963 2 114 . 2 2 11 11 PRO HB3 H 1 0.71 0.02 . 1 . . . . . . . . 4963 2 115 . 2 2 11 11 PRO HB2 H 1 -0.06 0.02 . 1 . . . . . . . . 4963 2 116 . 2 2 11 11 PRO CG C 13 25.70 0.30 . 1 . . . . . . . . 4963 2 117 . 2 2 11 11 PRO HG3 H 1 1.24 0.02 . 2 . . . . . . . . 4963 2 118 . 2 2 11 11 PRO HG2 H 1 0.58 0.02 . 2 . . . . . . . . 4963 2 119 . 2 2 11 11 PRO CD C 13 48.72 0.30 . 1 . . . . . . . . 4963 2 120 . 2 2 11 11 PRO HD3 H 1 3.21 0.02 . 2 . . . . . . . . 4963 2 121 . 2 2 11 11 PRO HD2 H 1 3.06 0.02 . 2 . . . . . . . . 4963 2 122 . 2 2 12 12 PRO N N 15 133.83 0.30 . 1 . . . . . . . . 4963 2 123 . 2 2 12 12 PRO CA C 13 62.36 0.30 . 1 . . . . . . . . 4963 2 124 . 2 2 12 12 PRO HA H 1 3.85 0.02 . 1 . . . . . . . . 4963 2 125 . 2 2 12 12 PRO CB C 13 31.49 0.30 . 1 . . . . . . . . 4963 2 126 . 2 2 12 12 PRO HB3 H 1 1.11 0.02 . 1 . . . . . . . . 4963 2 127 . 2 2 12 12 PRO HB2 H 1 1.90 0.02 . 1 . . . . . . . . 4963 2 128 . 2 2 12 12 PRO CG C 13 27.53 0.30 . 1 . . . . . . . . 4963 2 129 . 2 2 12 12 PRO HG3 H 1 0.96 0.02 . 2 . . . . . . . . 4963 2 130 . 2 2 12 12 PRO HG2 H 1 1.10 0.02 . 2 . . . . . . . . 4963 2 131 . 2 2 12 12 PRO CD C 13 48.55 0.30 . 1 . . . . . . . . 4963 2 132 . 2 2 12 12 PRO HD3 H 1 1.34 0.02 . 2 . . . . . . . . 4963 2 133 . 2 2 12 12 PRO HD2 H 1 2.23 0.02 . 2 . . . . . . . . 4963 2 134 . 2 2 12 12 PRO C C 13 175.05 0.30 . 1 . . . . . . . . 4963 2 135 . 2 2 13 13 ASN N N 15 121.36 0.30 . 1 . . . . . . . . 4963 2 136 . 2 2 13 13 ASN H H 1 8.34 0.02 . 1 . . . . . . . . 4963 2 137 . 2 2 13 13 ASN CA C 13 52.95 0.30 . 1 . . . . . . . . 4963 2 138 . 2 2 13 13 ASN HA H 1 4.39 0.02 . 1 . . . . . . . . 4963 2 139 . 2 2 13 13 ASN CB C 13 38.52 0.30 . 1 . . . . . . . . 4963 2 140 . 2 2 13 13 ASN HB3 H 1 2.77 0.02 . 1 . . . . . . . . 4963 2 141 . 2 2 13 13 ASN HB2 H 1 2.77 0.02 . 1 . . . . . . . . 4963 2 142 . 2 2 13 13 ASN CG C 13 176.17 0.30 . 1 . . . . . . . . 4963 2 143 . 2 2 13 13 ASN ND2 N 15 113.38 0.30 . 1 . . . . . . . . 4963 2 144 . 2 2 13 13 ASN HD21 H 1 7.01 0.02 . 2 . . . . . . . . 4963 2 145 . 2 2 13 13 ASN HD22 H 1 7.72 0.02 . 2 . . . . . . . . 4963 2 146 . 2 2 13 13 ASN C C 13 176.53 0.30 . 1 . . . . . . . . 4963 2 147 . 2 2 14 14 TYR N N 15 125.94 0.30 . 1 . . . . . . . . 4963 2 148 . 2 2 14 14 TYR H H 1 9.15 0.02 . 1 . . . . . . . . 4963 2 149 . 2 2 14 14 TYR CA C 13 61.95 0.30 . 1 . . . . . . . . 4963 2 150 . 2 2 14 14 TYR HA H 1 3.56 0.02 . 1 . . . . . . . . 4963 2 151 . 2 2 14 14 TYR CB C 13 39.46 0.30 . 1 . . . . . . . . 4963 2 152 . 2 2 14 14 TYR HB3 H 1 2.83 0.02 . 1 . . . . . . . . 4963 2 153 . 2 2 14 14 TYR HB2 H 1 2.69 0.02 . 1 . . . . . . . . 4963 2 154 . 2 2 14 14 TYR CD1 C 13 132.38 0.30 . 2 . . . . . . . . 4963 2 155 . 2 2 14 14 TYR HD1 H 1 6.69 0.02 . 2 . . . . . . . . 4963 2 156 . 2 2 14 14 TYR CE1 C 13 117.71 0.30 . 2 . . . . . . . . 4963 2 157 . 2 2 14 14 TYR HE1 H 1 6.53 0.02 . 2 . . . . . . . . 4963 2 158 . 2 2 14 14 TYR C C 13 176.11 0.30 . 1 . . . . . . . . 4963 2 159 . 2 2 15 15 ASP N N 15 115.02 0.30 . 1 . . . . . . . . 4963 2 160 . 2 2 15 15 ASP H H 1 8.34 0.02 . 1 . . . . . . . . 4963 2 161 . 2 2 15 15 ASP CA C 13 55.28 0.30 . 1 . . . . . . . . 4963 2 162 . 2 2 15 15 ASP HA H 1 4.43 0.02 . 1 . . . . . . . . 4963 2 163 . 2 2 15 15 ASP CB C 13 39.97 0.30 . 1 . . . . . . . . 4963 2 164 . 2 2 15 15 ASP HB3 H 1 2.70 0.02 . 2 . . . . . . . . 4963 2 165 . 2 2 15 15 ASP HB2 H 1 2.75 0.02 . 2 . . . . . . . . 4963 2 166 . 2 2 15 15 ASP C C 13 176.11 0.30 . 1 . . . . . . . . 4963 2 167 . 2 2 16 16 SER N N 15 115.53 0.30 . 1 . . . . . . . . 4963 2 168 . 2 2 16 16 SER H H 1 7.83 0.02 . 1 . . . . . . . . 4963 2 169 . 2 2 16 16 SER CA C 13 58.18 0.30 . 1 . . . . . . . . 4963 2 170 . 2 2 16 16 SER HA H 1 4.51 0.02 . 1 . . . . . . . . 4963 2 171 . 2 2 16 16 SER CB C 13 64.14 0.30 . 1 . . . . . . . . 4963 2 172 . 2 2 16 16 SER HB3 H 1 3.87 0.02 . 2 . . . . . . . . 4963 2 173 . 2 2 16 16 SER HB2 H 1 3.95 0.02 . 2 . . . . . . . . 4963 2 174 . 2 2 16 16 SER C C 13 173.35 0.30 . 1 . . . . . . . . 4963 2 175 . 2 2 17 17 LEU N N 15 127.75 0.30 . 1 . . . . . . . . 4963 2 176 . 2 2 17 17 LEU H H 1 6.98 0.02 . 1 . . . . . . . . 4963 2 177 . 2 2 17 17 LEU CA C 13 56.41 0.30 . 1 . . . . . . . . 4963 2 178 . 2 2 17 17 LEU HA H 1 3.98 0.02 . 1 . . . . . . . . 4963 2 179 . 2 2 17 17 LEU CB C 13 41.94 0.30 . 1 . . . . . . . . 4963 2 180 . 2 2 17 17 LEU HB3 H 1 1.34 0.02 . 1 . . . . . . . . 4963 2 181 . 2 2 17 17 LEU HB2 H 1 1.49 0.02 . 1 . . . . . . . . 4963 2 182 . 2 2 17 17 LEU CG C 13 26.21 0.30 . 1 . . . . . . . . 4963 2 183 . 2 2 17 17 LEU HG H 1 1.65 0.02 . 1 . . . . . . . . 4963 2 184 . 2 2 17 17 LEU CD1 C 13 26.50 0.30 . 1 . . . . . . . . 4963 2 185 . 2 2 17 17 LEU HD11 H 1 0.56 0.02 . 1 . . . . . . . . 4963 2 186 . 2 2 17 17 LEU HD12 H 1 0.56 0.02 . 1 . . . . . . . . 4963 2 187 . 2 2 17 17 LEU HD13 H 1 0.56 0.02 . 1 . . . . . . . . 4963 2 188 . 2 2 17 17 LEU CD2 C 13 22.42 0.30 . 1 . . . . . . . . 4963 2 189 . 2 2 17 17 LEU HD21 H 1 0.74 0.02 . 1 . . . . . . . . 4963 2 190 . 2 2 17 17 LEU HD22 H 1 0.74 0.02 . 1 . . . . . . . . 4963 2 191 . 2 2 17 17 LEU HD23 H 1 0.74 0.02 . 1 . . . . . . . . 4963 2 stop_ save_ ######################## # Coupling constants # ######################## save_W_JHNHa _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode W_JHNHa _Coupling_constant_list.Entry_ID 4963 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $Sample_1 . 4963 1 . . 2 $Sample_2 . 4963 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 4 4 VAL H H 1 . . 1 1 4 4 VAL HA H 1 . 6.79 . . 1.00 . . . . . . . . . . . 4963 1 2 3JHNHA . 1 1 6 6 SER H H 1 . . 1 1 6 6 SER HA H 1 . 6.06 . . 1.00 . . . . . . . . . . . 4963 1 3 3JHNHA . 1 1 16 16 TRP H H 1 . . 1 1 16 16 TRP HA H 1 . 8.31 . . 1.00 . . . . . . . . . . . 4963 1 4 3JHNHA . 1 1 17 17 GLU H H 1 . . 1 1 17 17 GLU HA H 1 . 8.22 . . 1.00 . . . . . . . . . . . 4963 1 5 3JHNHA . 1 1 18 18 GLU H H 1 . . 1 1 18 18 GLU HA H 1 . 8.23 . . 1.00 . . . . . . . . . . . 4963 1 6 3JHNHA . 1 1 21 21 HIS H H 1 . . 1 1 21 21 HIS HA H 1 . 6.51 . . 1.00 . . . . . . . . . . . 4963 1 7 3JHNHA . 1 1 22 22 THR H H 1 . . 1 1 22 22 THR HA H 1 . 3.74 . . 1.00 . . . . . . . . . . . 4963 1 8 3JHNHA . 1 1 23 23 ASP H H 1 . . 1 1 23 23 ASP HA H 1 . 8.09 . . 1.00 . . . . . . . . . . . 4963 1 9 3JHNHA . 1 1 25 25 ARG H H 1 . . 1 1 25 25 ARG HA H 1 . 6.40 . . 1.00 . . . . . . . . . . . 4963 1 10 3JHNHA . 1 1 26 26 VAL H H 1 . . 1 1 26 26 VAL HA H 1 . 6.77 . . 1.00 . . . . . . . . . . . 4963 1 11 3JHNHA . 1 1 27 27 PHE H H 1 . . 1 1 27 27 PHE HA H 1 . 7.35 . . 1.00 . . . . . . . . . . . 4963 1 12 3JHNHA . 1 1 28 28 PHE H H 1 . . 1 1 28 28 PHE HA H 1 . 8.85 . . 1.00 . . . . . . . . . . . 4963 1 13 3JHNHA . 1 1 29 29 ILE H H 1 . . 1 1 29 29 ILE HA H 1 . 8.63 . . 1.00 . . . . . . . . . . . 4963 1 14 3JHNHA . 1 1 30 30 ASN H H 1 . . 1 1 30 30 ASN HA H 1 . 8.95 . . 1.00 . . . . . . . . . . . 4963 1 15 3JHNHA . 1 1 33 33 ILE H H 1 . . 1 1 33 33 ILE HA H 1 . 9.50 . . 1.00 . . . . . . . . . . . 4963 1 16 3JHNHA . 1 1 34 34 LYS H H 1 . . 1 1 34 34 LYS HA H 1 . 6.12 . . 1.00 . . . . . . . . . . . 4963 1 17 3JHNHA . 1 1 35 35 LYS H H 1 . . 1 1 35 35 LYS HA H 1 . 8.02 . . 1.00 . . . . . . . . . . . 4963 1 18 3JHNHA . 1 1 36 36 THR H H 1 . . 1 1 36 36 THR HA H 1 . 8.69 . . 1.00 . . . . . . . . . . . 4963 1 19 3JHNHA . 1 1 37 37 GLN H H 1 . . 1 1 37 37 GLN HA H 1 . 6.47 . . 1.00 . . . . . . . . . . . 4963 1 20 3JHNHA . 1 1 38 38 TRP H H 1 . . 1 1 38 38 TRP HA H 1 . 5.69 . . 1.00 . . . . . . . . . . . 4963 1 21 3JHNHA . 1 1 39 39 GLU H H 1 . . 1 1 39 39 GLU HA H 1 . 4.34 . . 1.00 . . . . . . . . . . . 4963 1 22 3JHNHA . 1 1 42 42 ARG H H 1 . . 1 1 42 42 ARG HA H 1 . 6.05 . . 1.00 . . . . . . . . . . . 4963 1 23 3JHNHA . 1 1 43 43 MET H H 1 . . 1 1 43 43 MET HA H 1 . 7.50 . . 1.00 . . . . . . . . . . . 4963 1 24 3JHNHA . 1 1 45 45 ASN H H 1 . . 1 1 45 45 ASN HA H 1 . 6.40 . . 1.00 . . . . . . . . . . . 4963 1 25 3JHNHA . 1 1 46 46 VAL H H 1 . . 1 1 46 46 VAL HA H 1 . 6.92 . . 1.00 . . . . . . . . . . . 4963 1 26 3JHNHA . 1 1 47 47 ALA H H 1 . . 1 1 47 47 ALA HA H 1 . 5.67 . . 1.00 . . . . . . . . . . . 4963 1 27 3JHNHA . 1 1 48 48 ILE H H 1 . . 1 1 48 48 ILE HA H 1 . 7.13 . . 1.00 . . . . . . . . . . . 4963 1 28 3JHNHA . 1 1 50 50 GLY H H 1 . . 1 1 50 50 GLY HA H 1 . 7.02 . . 1.00 . . . . . . . . . . . 4963 1 stop_ save_ save_W_long_range_Jcc _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode W_long_range_Jcc _Coupling_constant_list.Entry_ID 4963 _Coupling_constant_list.ID 2 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $Sample_1 . 4963 2 . . 2 $Sample_2 . 4963 2 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JCACD1 . 1 1 9 9 LEU CA C 13 . . 1 1 9 9 LEU CD1 C 13 . 3.49 . . 0.06 . . . . . . . . . . . 4963 2 2 3JCACD2 . 1 1 9 9 LEU CA C 13 . . 1 1 9 9 LEU CD2 C 13 . 1.68 . . 0.01 . . . . . . . . . . . 4963 2 3 2JCBCD1 . 1 1 9 9 LEU CB C 13 . . 1 1 9 9 LEU CD1 C 13 . 1.18 . . 0.03 . . . . . . . . . . . 4963 2 4 2JCBCD2 . 1 1 9 9 LEU CB C 13 . . 1 1 9 9 LEU CD2 C 13 . 0.30 . . 0.04 . . . . . . . . . . . 4963 2 5 3JCACD1 . 1 1 12 12 LEU CA C 13 . . 1 1 12 12 LEU CD1 C 13 . 1.10 . . 0.03 . . . . . . . . . . . 4963 2 6 3JCACD2 . 1 1 12 12 LEU CA C 13 . . 1 1 12 12 LEU CD2 C 13 . 3.66 . . 0.02 . . . . . . . . . . . 4963 2 7 2JCBCD1 . 1 1 12 12 LEU CB C 13 . . 1 1 12 12 LEU CD1 C 13 . 0.48 . . 0.07 . . . . . . . . . . . 4963 2 8 2JCBCD2 . 1 1 12 12 LEU CB C 13 . . 1 1 12 12 LEU CD2 C 13 . 0.85 . . 0.11 . . . . . . . . . . . 4963 2 9 2JCACG2 . 1 1 20 20 THR CA C 13 . . 1 1 20 20 THR CG2 C 13 . 2.29 . . 0.01 . . . . . . . . . . . 4963 2 10 1JCBCG2 . 1 1 20 20 THR CB C 13 . . 1 1 20 20 THR CG2 C 13 . 3.61 . . 0.00 . . . . . . . . . . . 4963 2 11 1JCBCG2 . 1 1 22 22 THR CB C 13 . . 1 1 22 22 THR CG2 C 13 . 3.56 . . 0.00 . . . . . . . . . . . 4963 2 12 2JCACG1 . 1 1 26 26 VAL CA C 13 . . 1 1 26 26 VAL CG1 C 13 . 0.48 . . 0.02 . . . . . . . . . . . 4963 2 13 2JCACG2 . 1 1 26 26 VAL CA C 13 . . 1 1 26 26 VAL CG2 C 13 . 0.43 . . 0.03 . . . . . . . . . . . 4963 2 14 1JCBCG1 . 1 1 26 26 VAL CB C 13 . . 1 1 26 26 VAL CG1 C 13 . 0.59 . . 0.02 . . . . . . . . . . . 4963 2 15 1JCBCG2 . 1 1 26 26 VAL CB C 13 . . 1 1 26 26 VAL CG2 C 13 . 0.43 . . 0.03 . . . . . . . . . . . 4963 2 16 3JCCG1 . 1 1 26 26 VAL C C 13 . . 1 1 26 26 VAL CG1 C 13 . 0.38 . . 0.03 . . . . . . . . . . . 4963 2 17 3JCCG2 . 1 1 26 26 VAL C C 13 . . 1 1 26 26 VAL CG2 C 13 . 0.33 . . 0.03 . . . . . . . . . . . 4963 2 18 2JCACG2 . 1 1 29 29 ILE CA C 13 . . 1 1 29 29 ILE CG2 C 13 . 1.25 . . 0.02 . . . . . . . . . . . 4963 2 19 3JCACD1 . 1 1 29 29 ILE CA C 13 . . 1 1 29 29 ILE CD1 C 13 . 3.15 . . 0.01 . . . . . . . . . . . 4963 2 20 2JCBCD1 . 1 1 29 29 ILE CB C 13 . . 1 1 29 29 ILE CD1 C 13 . 0.52 . . 0.08 . . . . . . . . . . . 4963 2 21 2JCG1CG2 . 1 1 29 29 ILE CG1 C 13 . . 1 1 29 29 ILE CG2 C 13 . 0.48 . . 0.06 . . . . . . . . . . . 4963 2 22 3JCACD1 . 1 1 33 33 ILE CA C 13 . . 1 1 33 33 ILE CD1 C 13 . 3.59 . . 0.01 . . . . . . . . . . . 4963 2 23 2JCACG2 . 1 1 33 33 ILE CA C 13 . . 1 1 33 33 ILE CG2 C 13 . 0.31 . . 0.04 . . . . . . . . . . . 4963 2 24 1JCBCG2 . 1 1 33 33 ILE CB C 13 . . 1 1 33 33 ILE CG2 C 13 . 1.21 . . 0.01 . . . . . . . . . . . 4963 2 25 2JCBCD1 . 1 1 33 33 ILE CB C 13 . . 1 1 33 33 ILE CD1 C 13 . 0.69 . . 0.06 . . . . . . . . . . . 4963 2 26 3JCG2CD1 . 1 1 33 33 ILE CG2 C 13 . . 1 1 33 33 ILE CD1 C 13 . 1.36 . . 0.03 . . . . . . . . . . . 4963 2 27 3JCD1CG2 . 1 1 33 33 ILE CD1 C 13 . . 1 1 33 33 ILE CG2 C 13 . 1.28 . . 0.01 . . . . . . . . . . . 4963 2 28 3JCCG2 . 1 1 33 33 ILE C C 13 . . 1 1 33 33 ILE CG2 C 13 . 0.41 . . 0.03 . . . . . . . . . . . 4963 2 29 2JCACG2 . 1 1 36 36 THR CA C 13 . . 1 1 36 36 THR CG2 C 13 . 0.60 . . 0.07 . . . . . . . . . . . 4963 2 30 1JCBCG2 . 1 1 36 36 THR CB C 13 . . 1 1 36 36 THR CG2 C 13 . 2.79 . . 0.01 . . . . . . . . . . . 4963 2 31 1JCACB . 1 1 47 47 ALA CA C 13 . . 1 1 47 47 ALA CB C 13 . 0.39 . . 0.01 . . . . . . . . . . . 4963 2 32 2JCCB . 1 1 47 47 ALA C C 13 . . 1 1 47 47 ALA CB C 13 . 0.38 . . 0.01 . . . . . . . . . . . 4963 2 33 2JCACG2 . 1 1 48 48 ILE CA C 13 . . 1 1 48 48 ILE CG2 C 13 . 0.69 . . 0.01 . . . . . . . . . . . 4963 2 34 3JCACD1 . 1 1 48 48 ILE CA C 13 . . 1 1 48 48 ILE CD1 C 13 . 3.08 . . 0.00 . . . . . . . . . . . 4963 2 35 2JCBCD1 . 1 1 48 48 ILE CB C 13 . . 1 1 48 48 ILE CD1 C 13 . 0.87 . . 0.01 . . . . . . . . . . . 4963 2 36 2JCBCG2 . 1 1 48 48 ILE CB C 13 . . 1 1 48 48 ILE CG2 C 13 . 0.74 . . 0.01 . . . . . . . . . . . 4963 2 37 2JCG1CG2 . 1 1 48 48 ILE CG1 C 13 . . 1 1 48 48 ILE CG2 C 13 . 0.51 . . 0.01 . . . . . . . . . . . 4963 2 38 3JCG2CD1 . 1 1 48 48 ILE CG2 C 13 . . 1 1 48 48 ILE CD1 C 13 . 1.60 . . 0.01 . . . . . . . . . . . 4963 2 39 3JCD1CG2 . 1 1 48 48 ILE CD1 C 13 . . 1 1 48 48 ILE CG2 C 13 . 1.48 . . 0.00 . . . . . . . . . . . 4963 2 40 3JCCG2 . 1 1 48 48 ILE C C 13 . . 1 1 48 48 ILE CG2 C 13 . 0.40 . . 0.01 . . . . . . . . . . . 4963 2 41 2JCACG2 . 1 1 49 49 THR CA C 13 . . 1 1 49 49 THR CG2 C 13 . 0.99 . . 0.01 . . . . . . . . . . . 4963 2 42 1JCBCG2 . 1 1 49 49 THR CB C 13 . . 1 1 49 49 THR CG2 C 13 . 4.27 . . 0.00 . . . . . . . . . . . 4963 2 stop_ save_ save_B_JHNHa _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode B_JHNHa _Coupling_constant_list.Entry_ID 4963 _Coupling_constant_list.ID 3 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 3 $Sample_3 . 4963 3 . . 4 $Sample_4 . 4963 3 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 2 2 8 8 GLY H H 1 . . 2 2 8 8 GLY HA H 1 . 6.43 . . 1.00 . . . . . . . . . . . 4963 3 2 3JHNHA . 2 2 13 13 ASN H H 1 . . 2 2 13 13 ASN HA H 1 . 4.11 . . 1.00 . . . . . . . . . . . 4963 3 3 3JHNHA . 2 2 14 14 TYR H H 1 . . 2 2 14 14 TYR HA H 1 . 4.68 . . 1.00 . . . . . . . . . . . 4963 3 4 3JHNHA . 2 2 15 15 ASP H H 1 . . 2 2 15 15 ASP HA H 1 . 4.79 . . 1.00 . . . . . . . . . . . 4963 3 5 3JHNHA . 2 2 17 17 LEU H H 1 . . 2 2 17 17 LEU HA H 1 . 5.98 . . 1.00 . . . . . . . . . . . 4963 3 stop_ save_ save_B_Jhahb _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode B_Jhahb _Coupling_constant_list.Entry_ID 4963 _Coupling_constant_list.ID 4 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 3 $Sample_3 . 4963 4 . . 4 $Sample_4 . 4963 4 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHAHB . 2 2 3 3 THR HA H 1 . . 2 2 3 3 THR HB H 1 . 6.50 . . 1.00 . . . . . . . . . . . 4963 4 2 3JHAHB . 2 2 5 5 PRO HA H 1 . . 2 2 5 5 PRO HB1 H 1 . 8.36 . . 1.00 . . . . . . . . . . . 4963 4 3 3JHAHB . 2 2 5 5 PRO HA H 1 . . 2 2 5 5 PRO HB2 H 1 . 5.84 . . 1.00 . . . . . . . . . . . 4963 4 4 3JHAHB . 2 2 6 6 ILE HA H 1 . . 2 2 6 6 ILE HB H 1 . 9.34 . . 1.00 . . . . . . . . . . . 4963 4 5 3JHAHB . 2 2 7 7 PRO HA H 1 . . 2 2 7 7 PRO HB1 H 1 . 7.95 . . 1.00 . . . . . . . . . . . 4963 4 6 3JHAHB . 2 2 7 7 PRO HA H 1 . . 2 2 7 7 PRO HB2 H 1 . 6.80 . . 1.00 . . . . . . . . . . . 4963 4 7 3JHAHB . 2 2 10 10 PRO HA H 1 . . 2 2 10 10 PRO HB1 H 1 . 8.78 . . 1.00 . . . . . . . . . . . 4963 4 8 3JHAHB . 2 2 10 10 PRO HA H 1 . . 2 2 10 10 PRO HB2 H 1 . 4.38 . . 1.00 . . . . . . . . . . . 4963 4 9 3JHAHB . 2 2 11 11 PRO HA H 1 . . 2 2 11 11 PRO HB1 H 1 . 6.58 . . 1.00 . . . . . . . . . . . 4963 4 10 3JHAHB . 2 2 11 11 PRO HA H 1 . . 2 2 11 11 PRO HB2 H 1 . 4.06 . . 1.00 . . . . . . . . . . . 4963 4 11 3JHAHB . 2 2 12 12 PRO HA H 1 . . 2 2 12 12 PRO HB1 H 1 . 6.96 . . 1.00 . . . . . . . . . . . 4963 4 12 3JHAHB . 2 2 12 12 PRO HA H 1 . . 2 2 12 12 PRO HB2 H 1 . 8.19 . . 1.00 . . . . . . . . . . . 4963 4 13 3JHAHB . 2 2 14 14 TYR HA H 1 . . 2 2 14 14 TYR HB2 H 1 . 9.64 . . 1.00 . . . . . . . . . . . 4963 4 14 3JHAHB . 2 2 17 17 LEU HA H 1 . . 2 2 17 17 LEU HB1 H 1 . 12.57 . . 1.00 . . . . . . . . . . . 4963 4 stop_ save_