data_4364 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4364 _Entry.Title ; Dynamics of Stromelysin/Inhibitor Interactions Studied by 15N NMR Relaxation Measurements: Comparison of Ligand Binding to the S1-S3 and S1-S3PSubsites ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1999-06-28 _Entry.Accession_date 1999-06-29 _Entry.Last_release_date 2000-11-30 _Entry.Original_release_date 2000-11-30 _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 . _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 Peng Yuan . . . 4364 2 Vincent Marshall . P . 4364 3 Gary Petzold . L . 4364 4 Roger Poorman . A . 4364 5 Brian Stockman . J . 4364 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4364 heteronucl_NOEs 1 4364 heteronucl_T1_relaxation 1 4364 heteronucl_T2_relaxation 1 4364 order_parameters 1 4364 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 252 4364 '15N chemical shifts' 142 4364 '1H chemical shifts' 264 4364 'heteronuclear NOE values' 138 4364 'order parameters' 138 4364 'T1 relaxation values' 138 4364 'T2 relaxation values' 138 4364 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 . . 2000-11-30 1999-06-28 original author . 4364 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4365 'complex with PNU-107859' 4364 BMRB 4366 'complex with PNU-142372' 4364 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4364 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 10549133 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Dynamics of Stromelysin/Inhibitor Interactions Studied by 15N NMR Relaxation Measurements: Comparison of Ligand Binding to the S1-S3 and S1-S3 Subsites ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 15 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 55 _Citation.Page_last 64 _Citation.Year 1999 _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 Peng Yuan . . . 4364 1 2 Vincent Marshall . P . 4364 1 3 Gary Petzold . L . 4364 1 4 Roger Poorman . A . 4364 1 5 Brian Stockman . J . 4364 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Hydroxamic acid' 4364 1 Ligand 4364 1 'Matrix metalloproteinase' 4364 1 'Protein dynamics' 4364 1 Stromelysin 4364 1 Thiadiazole 4364 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_stromelysin_PNU-99533 _Assembly.Sf_category assembly _Assembly.Sf_framecode stromelysin_PNU-99533 _Assembly.Entry_ID 4364 _Assembly.ID 1 _Assembly.Name 'stromelysin-ligand complexes' _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 monomer 4364 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 stromelysin 1 $stromelysin . . . native . . . . . 4364 1 2 PNU-99533 2 $PNU . . . native . . . . . 4364 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'stromelysin-ligand complexes' abbreviation 4364 1 'stromelysin-ligand complexes' system 4364 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_stromelysin _Entity.Sf_category entity _Entity.Sf_framecode stromelysin _Entity.Entry_ID 4364 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name stromelysin _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 ; PKWRKTHLTYRIVNYPPDLP KDAVDSAVEKALKVWEEVTP LTFSRLYEGEADIMISFAVR EHGDFYPFDGPGNVLAHAYA PGPGINGDAHFDDDEQWTKD TTGTNLFLVAAHEIGHSLGL FHSANTEALMYPLYHSLTDL TRFRLSQDDINGIQSLYGPP PDSPET ; _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 166 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15120 . MMP3 . . . . . 95.78 161 99.37 99.37 1.52e-111 . . . . 4364 1 2 no BMRB 15395 . MMP3 . . . . . 95.78 161 98.74 98.74 5.65e-110 . . . . 4364 1 3 no BMRB 15396 . MMP3 . . . . . 95.78 161 98.74 98.74 5.65e-110 . . . . 4364 1 4 no BMRB 4173 . STROMELYSIN-1 . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 5 no BMRB 4365 . stromelysin . . . . . 100.00 166 100.00 100.00 1.19e-117 . . . . 4364 1 6 no BMRB 4366 . stromelysin . . . . . 100.00 166 100.00 100.00 1.19e-117 . . . . 4364 1 7 no PDB 1B3D . Stromelysin-1 . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 8 no PDB 1B8Y . "X-Ray Structure Of Human Stromelysin Catalytic Domain Complexed With Non-Peptide Inhibitors: Implications For Inhibitor Selecti" . . . . . 96.39 167 99.38 99.38 5.85e-112 . . . . 4364 1 9 no PDB 1BIW . "Design And Synthesis Of Conformationally-Constrained Mmp Inhibitors" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 10 no PDB 1BM6 . "Solution Structure Of The Catalytic Domain Of Human Stromelysin-1 Complexed To A Potent Non-Peptidic Inhibitor, Nmr, 20 Structu" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 11 no PDB 1BQO . "Discovery Of Potent, Achiral Matrix Metalloproteinase Inhibitors" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 12 no PDB 1C3I . "Human Stromelysin-1 Catalytic Domain Complexed With Ro-26-2812" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 13 no PDB 1C8T . "Human Stromelysin-1 (E202q) Catalytic Domain Complexed With Ro-26-2812" . . . . . 97.59 167 98.77 99.38 6.94e-113 . . . . 4364 1 14 no PDB 1CAQ . "X-Ray Structure Of Human Stromelysin Catalytic Domain Complexes With Non-Peptide Inhibitors: Implication For Inhibitor Selectiv" . . . . . 96.99 168 99.38 99.38 1.19e-112 . . . . 4364 1 15 no PDB 1CIZ . "X-ray Structure Of Human Stromelysin Catalytic Domain Complexes With Non-peptide Inhibitors: Implication For Inhibitor Selectiv" . . . . . 96.99 168 99.38 99.38 1.19e-112 . . . . 4364 1 16 no PDB 1CQR . "Crystal Structure Of The Stromelysin Catalytic Domain At 2.0 A Resolution" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 17 no PDB 1D5J . "Crystal Structure Of Mmp3 Complexed With A Thiazepine Based Inhibitor." . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 18 no PDB 1D7X . "Crystal Structure Of Mmp3 Complexed With A Modified Proline Scaffold Based Inhibitor." . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 19 no PDB 1D8F . "Crystal Structure Of Mmp3 Complexed With A Piperazine Based Inhibitor." . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 20 no PDB 1D8M . "Crystal Structure Of Mmp3 Complexed With A Heterocycle- Based Inhibitor" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 21 no PDB 1G05 . "Heterocycle-Based Mmp Inhibitor With P2'substituents" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 22 no PDB 1G49 . "A Carboxylic Acid Based Inhibitor In Complex With Mmp3" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 23 no PDB 1G4K . "X-ray Structure Of A Novel Matrix Metalloproteinase Inhibitor Complexed To Stromelysin" . . . . . 96.99 168 99.38 99.38 1.19e-112 . . . . 4364 1 24 no PDB 1HFS . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The N-Carboxy-Alkyl Inhibitor L-764," . . . . . 95.18 160 99.37 99.37 1.00e-110 . . . . 4364 1 25 no PDB 1HY7 . "A Carboxylic Acid Based Inhibitor In Complex With Mmp3" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 26 no PDB 1OO9 . "Orientation In Solution Of Mmp-3 Catalytic Domain And N- Timp-1 From Residual Dipolar Couplings" . . . . . 96.99 168 99.38 99.38 1.19e-112 . . . . 4364 1 27 no PDB 1QIA . "Crystal Structure Of Stromelysin Catalytic Domain" . . . . . 96.99 162 99.38 99.38 5.36e-113 . . . . 4364 1 28 no PDB 1QIC . "Crystal Structure Of Stromelysin Catalytic Domain" . . . . . 96.39 161 99.38 99.38 2.79e-112 . . . . 4364 1 29 no PDB 1SLM . "Crystal Structure Of Fibroblast Stromelysin-1: The C-Truncated Human Proenzyme" . . . . . 100.00 255 99.40 99.40 1.52e-116 . . . . 4364 1 30 no PDB 1SLN . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The N-Carboxy-Alkyl Inhibitor L-702," . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 31 no PDB 1UEA . "Mmp-3TIMP-1 Complex" . . . . . 100.00 173 98.19 98.19 4.51e-114 . . . . 4364 1 32 no PDB 1UMS . "Stromelysin-1 Catalytic Domain With Hydrophobic Inhibitor Bound, Ph 7.0, 32oc, 20 Mm Cacl2, 15% Acetonitrile; Nmr Ensemble Of 2" . . . . . 100.00 174 99.40 99.40 3.09e-116 . . . . 4364 1 33 no PDB 1UMT . "Stromelysin-1 Catalytic Domain With Hydrophobic Inhibitor Bound, Ph 7.0, 32oc, 20 Mm Cacl2, 15% Acetonitrile; Nmr Average Of 20" . . . . . 100.00 174 99.40 99.40 3.09e-116 . . . . 4364 1 34 no PDB 1USN . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With Thiadiazole Inhibitor Pnu-142372" . . . . . 95.18 165 99.37 99.37 2.50e-110 . . . . 4364 1 35 no PDB 2D1O . "Stromelysin-1 (Mmp-3) Complexed To A Hydroxamic Acid Inhibitor" . . . . . 98.80 171 99.39 99.39 5.89e-115 . . . . 4364 1 36 no PDB 2JNP . "Solution Structure Of Matrix Metalloproteinase 3 (Mmp-3) In The Presence Of N-Isobutyl-N-[4- Methoxyphenylsulfonyl]glycyl Hydro" . . . . . 95.78 161 99.37 99.37 1.52e-111 . . . . 4364 1 37 no PDB 2JT5 . "Solution Structure Of Matrix Metalloproteinase 3 (mmp-3) In The Presence Of N-hydroxy-2-[n-(2-hydroxyethyl)biphenyl-4- Sulfonam" . . . . . 95.78 161 99.37 99.37 1.52e-111 . . . . 4364 1 38 no PDB 2JT6 . "Solution Structure Of Matrix Metalloproteinase 3 (Mmp-3) In The Presence Of 3-4'-Cyanobyphenyl-4-Yloxy)-N- Hdydroxypropionamide" . . . . . 95.78 161 99.37 99.37 1.52e-111 . . . . 4364 1 39 no PDB 2SRT . "Catalytic Domain Of Human Stromelysin-1 At Ph 5.5 And 40oc Complexed With Inhibitor" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 40 no PDB 2USN . "Crystal Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With Thiadiazole Inhibitor Pnu-141803" . . . . . 95.18 165 99.37 99.37 2.50e-110 . . . . 4364 1 41 no PDB 3OHL . "Catalytic Domain Of Stromelysin-1 In Complex With N-Hydroxy-2-(4- Methoxy-N-(Pyridine-3-Ylmethyl)phenylsulfonamido)acetamide" . . . . . 96.39 167 99.38 99.38 5.85e-112 . . . . 4364 1 42 no PDB 3OHO . "Catalytic Domain Of Stromelysin-1 In Complex With N-Hydroxy-2-(4- Methylphenylsulfonamido)acetamide" . . . . . 97.59 169 99.38 99.38 1.90e-113 . . . . 4364 1 43 no PDB 3USN . "Structure Of The Catalytic Domain Of Human Fibroblast Stromelysin-1 Inhibited With The Thiadiazole Inhibitor Ipnu-107859, Nmr, " . . . . . 96.99 168 99.38 99.38 1.19e-112 . . . . 4364 1 44 no PDB 4DPE . "Structure Of Mmp3 Complexed With A Platinum-based Inhibitor." . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 45 no PDB 4G9L . "Structure Of Mmp3 Complexed With Nngh Inhibitor" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 46 no PDB 4JA1 . "Structure Of Mmp3 Complexed With A Platinum-based Inhibitor" . . . . . 100.00 173 99.40 99.40 2.06e-116 . . . . 4364 1 47 no DBJ BAD97003 . "matrix metalloproteinase 3 preproprotein variant [Homo sapiens]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4364 1 48 no DBJ BAD97011 . "matrix metalloproteinase 3 preproprotein variant [Homo sapiens]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4364 1 49 no DBJ BAG36115 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4364 1 50 no EMBL CAA28859 . "preprostromelysin [Homo sapiens]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4364 1 51 no GB AAA00036 . "prostromelysin=matrix metalloproteinase [human, Peptide, 477 aa]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4364 1 52 no GB AAA36321 . "matrix metalloproteinase-3 [Homo sapiens]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4364 1 53 no GB AAB36942 . "stromelysin [Homo sapiens]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4364 1 54 no GB AAD45887 . "stromelysin catalytic domain [synthetic construct]" . . . . . 100.00 174 99.40 99.40 3.09e-116 . . . . 4364 1 55 no GB AAH69676 . "Matrix metallopeptidase 3 (stromelysin 1, progelatinase) [Homo sapiens]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4364 1 56 no REF NP_002413 . "stromelysin-1 preproprotein [Homo sapiens]" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4364 1 57 no REF XP_002822450 . "PREDICTED: stromelysin-1 [Pongo abelii]" . . . . . 100.00 477 98.19 99.40 1.12e-112 . . . . 4364 1 58 no REF XP_003253099 . "PREDICTED: stromelysin-1 [Nomascus leucogenys]" . . . . . 100.00 477 98.80 99.40 2.38e-113 . . . . 4364 1 59 no REF XP_003828425 . "PREDICTED: stromelysin-1 [Pan paniscus]" . . . . . 100.00 477 99.40 99.40 1.43e-113 . . . . 4364 1 60 no REF XP_004052086 . "PREDICTED: stromelysin-1 [Gorilla gorilla gorilla]" . . . . . 100.00 477 98.19 98.80 6.41e-112 . . . . 4364 1 61 no SP P08254 . "RecName: Full=Stromelysin-1; Short=SL-1; AltName: Full=Matrix metalloproteinase-3; Short=MMP-3; AltName: Full=Transin-1; Flags:" . . . . . 100.00 477 99.40 99.40 1.89e-113 . . . . 4364 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID stromelysin common 4364 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PRO . 4364 1 2 . LYS . 4364 1 3 . TRP . 4364 1 4 . ARG . 4364 1 5 . LYS . 4364 1 6 . THR . 4364 1 7 . HIS . 4364 1 8 . LEU . 4364 1 9 . THR . 4364 1 10 . TYR . 4364 1 11 . ARG . 4364 1 12 . ILE . 4364 1 13 . VAL . 4364 1 14 . ASN . 4364 1 15 . TYR . 4364 1 16 . PRO . 4364 1 17 . PRO . 4364 1 18 . ASP . 4364 1 19 . LEU . 4364 1 20 . PRO . 4364 1 21 . LYS . 4364 1 22 . ASP . 4364 1 23 . ALA . 4364 1 24 . VAL . 4364 1 25 . ASP . 4364 1 26 . SER . 4364 1 27 . ALA . 4364 1 28 . VAL . 4364 1 29 . GLU . 4364 1 30 . LYS . 4364 1 31 . ALA . 4364 1 32 . LEU . 4364 1 33 . LYS . 4364 1 34 . VAL . 4364 1 35 . TRP . 4364 1 36 . GLU . 4364 1 37 . GLU . 4364 1 38 . VAL . 4364 1 39 . THR . 4364 1 40 . PRO . 4364 1 41 . LEU . 4364 1 42 . THR . 4364 1 43 . PHE . 4364 1 44 . SER . 4364 1 45 . ARG . 4364 1 46 . LEU . 4364 1 47 . TYR . 4364 1 48 . GLU . 4364 1 49 . GLY . 4364 1 50 . GLU . 4364 1 51 . ALA . 4364 1 52 . ASP . 4364 1 53 . ILE . 4364 1 54 . MET . 4364 1 55 . ILE . 4364 1 56 . SER . 4364 1 57 . PHE . 4364 1 58 . ALA . 4364 1 59 . VAL . 4364 1 60 . ARG . 4364 1 61 . GLU . 4364 1 62 . HIS . 4364 1 63 . GLY . 4364 1 64 . ASP . 4364 1 65 . PHE . 4364 1 66 . TYR . 4364 1 67 . PRO . 4364 1 68 . PHE . 4364 1 69 . ASP . 4364 1 70 . GLY . 4364 1 71 . PRO . 4364 1 72 . GLY . 4364 1 73 . ASN . 4364 1 74 . VAL . 4364 1 75 . LEU . 4364 1 76 . ALA . 4364 1 77 . HIS . 4364 1 78 . ALA . 4364 1 79 . TYR . 4364 1 80 . ALA . 4364 1 81 . PRO . 4364 1 82 . GLY . 4364 1 83 . PRO . 4364 1 84 . GLY . 4364 1 85 . ILE . 4364 1 86 . ASN . 4364 1 87 . GLY . 4364 1 88 . ASP . 4364 1 89 . ALA . 4364 1 90 . HIS . 4364 1 91 . PHE . 4364 1 92 . ASP . 4364 1 93 . ASP . 4364 1 94 . ASP . 4364 1 95 . GLU . 4364 1 96 . GLN . 4364 1 97 . TRP . 4364 1 98 . THR . 4364 1 99 . LYS . 4364 1 100 . ASP . 4364 1 101 . THR . 4364 1 102 . THR . 4364 1 103 . GLY . 4364 1 104 . THR . 4364 1 105 . ASN . 4364 1 106 . LEU . 4364 1 107 . PHE . 4364 1 108 . LEU . 4364 1 109 . VAL . 4364 1 110 . ALA . 4364 1 111 . ALA . 4364 1 112 . HIS . 4364 1 113 . GLU . 4364 1 114 . ILE . 4364 1 115 . GLY . 4364 1 116 . HIS . 4364 1 117 . SER . 4364 1 118 . LEU . 4364 1 119 . GLY . 4364 1 120 . LEU . 4364 1 121 . PHE . 4364 1 122 . HIS . 4364 1 123 . SER . 4364 1 124 . ALA . 4364 1 125 . ASN . 4364 1 126 . THR . 4364 1 127 . GLU . 4364 1 128 . ALA . 4364 1 129 . LEU . 4364 1 130 . MET . 4364 1 131 . TYR . 4364 1 132 . PRO . 4364 1 133 . LEU . 4364 1 134 . TYR . 4364 1 135 . HIS . 4364 1 136 . SER . 4364 1 137 . LEU . 4364 1 138 . THR . 4364 1 139 . ASP . 4364 1 140 . LEU . 4364 1 141 . THR . 4364 1 142 . ARG . 4364 1 143 . PHE . 4364 1 144 . ARG . 4364 1 145 . LEU . 4364 1 146 . SER . 4364 1 147 . GLN . 4364 1 148 . ASP . 4364 1 149 . ASP . 4364 1 150 . ILE . 4364 1 151 . ASN . 4364 1 152 . GLY . 4364 1 153 . ILE . 4364 1 154 . GLN . 4364 1 155 . SER . 4364 1 156 . LEU . 4364 1 157 . TYR . 4364 1 158 . GLY . 4364 1 159 . PRO . 4364 1 160 . PRO . 4364 1 161 . PRO . 4364 1 162 . ASP . 4364 1 163 . SER . 4364 1 164 . PRO . 4364 1 165 . GLU . 4364 1 166 . THR . 4364 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PRO 1 1 4364 1 . LYS 2 2 4364 1 . TRP 3 3 4364 1 . ARG 4 4 4364 1 . LYS 5 5 4364 1 . THR 6 6 4364 1 . HIS 7 7 4364 1 . LEU 8 8 4364 1 . THR 9 9 4364 1 . TYR 10 10 4364 1 . ARG 11 11 4364 1 . ILE 12 12 4364 1 . VAL 13 13 4364 1 . ASN 14 14 4364 1 . TYR 15 15 4364 1 . PRO 16 16 4364 1 . PRO 17 17 4364 1 . ASP 18 18 4364 1 . LEU 19 19 4364 1 . PRO 20 20 4364 1 . LYS 21 21 4364 1 . ASP 22 22 4364 1 . ALA 23 23 4364 1 . VAL 24 24 4364 1 . ASP 25 25 4364 1 . SER 26 26 4364 1 . ALA 27 27 4364 1 . VAL 28 28 4364 1 . GLU 29 29 4364 1 . LYS 30 30 4364 1 . ALA 31 31 4364 1 . LEU 32 32 4364 1 . LYS 33 33 4364 1 . VAL 34 34 4364 1 . TRP 35 35 4364 1 . GLU 36 36 4364 1 . GLU 37 37 4364 1 . VAL 38 38 4364 1 . THR 39 39 4364 1 . PRO 40 40 4364 1 . LEU 41 41 4364 1 . THR 42 42 4364 1 . PHE 43 43 4364 1 . SER 44 44 4364 1 . ARG 45 45 4364 1 . LEU 46 46 4364 1 . TYR 47 47 4364 1 . GLU 48 48 4364 1 . GLY 49 49 4364 1 . GLU 50 50 4364 1 . ALA 51 51 4364 1 . ASP 52 52 4364 1 . ILE 53 53 4364 1 . MET 54 54 4364 1 . ILE 55 55 4364 1 . SER 56 56 4364 1 . PHE 57 57 4364 1 . ALA 58 58 4364 1 . VAL 59 59 4364 1 . ARG 60 60 4364 1 . GLU 61 61 4364 1 . HIS 62 62 4364 1 . GLY 63 63 4364 1 . ASP 64 64 4364 1 . PHE 65 65 4364 1 . TYR 66 66 4364 1 . PRO 67 67 4364 1 . PHE 68 68 4364 1 . ASP 69 69 4364 1 . GLY 70 70 4364 1 . PRO 71 71 4364 1 . GLY 72 72 4364 1 . ASN 73 73 4364 1 . VAL 74 74 4364 1 . LEU 75 75 4364 1 . ALA 76 76 4364 1 . HIS 77 77 4364 1 . ALA 78 78 4364 1 . TYR 79 79 4364 1 . ALA 80 80 4364 1 . PRO 81 81 4364 1 . GLY 82 82 4364 1 . PRO 83 83 4364 1 . GLY 84 84 4364 1 . ILE 85 85 4364 1 . ASN 86 86 4364 1 . GLY 87 87 4364 1 . ASP 88 88 4364 1 . ALA 89 89 4364 1 . HIS 90 90 4364 1 . PHE 91 91 4364 1 . ASP 92 92 4364 1 . ASP 93 93 4364 1 . ASP 94 94 4364 1 . GLU 95 95 4364 1 . GLN 96 96 4364 1 . TRP 97 97 4364 1 . THR 98 98 4364 1 . LYS 99 99 4364 1 . ASP 100 100 4364 1 . THR 101 101 4364 1 . THR 102 102 4364 1 . GLY 103 103 4364 1 . THR 104 104 4364 1 . ASN 105 105 4364 1 . LEU 106 106 4364 1 . PHE 107 107 4364 1 . LEU 108 108 4364 1 . VAL 109 109 4364 1 . ALA 110 110 4364 1 . ALA 111 111 4364 1 . HIS 112 112 4364 1 . GLU 113 113 4364 1 . ILE 114 114 4364 1 . GLY 115 115 4364 1 . HIS 116 116 4364 1 . SER 117 117 4364 1 . LEU 118 118 4364 1 . GLY 119 119 4364 1 . LEU 120 120 4364 1 . PHE 121 121 4364 1 . HIS 122 122 4364 1 . SER 123 123 4364 1 . ALA 124 124 4364 1 . ASN 125 125 4364 1 . THR 126 126 4364 1 . GLU 127 127 4364 1 . ALA 128 128 4364 1 . LEU 129 129 4364 1 . MET 130 130 4364 1 . TYR 131 131 4364 1 . PRO 132 132 4364 1 . LEU 133 133 4364 1 . TYR 134 134 4364 1 . HIS 135 135 4364 1 . SER 136 136 4364 1 . LEU 137 137 4364 1 . THR 138 138 4364 1 . ASP 139 139 4364 1 . LEU 140 140 4364 1 . THR 141 141 4364 1 . ARG 142 142 4364 1 . PHE 143 143 4364 1 . ARG 144 144 4364 1 . LEU 145 145 4364 1 . SER 146 146 4364 1 . GLN 147 147 4364 1 . ASP 148 148 4364 1 . ASP 149 149 4364 1 . ILE 150 150 4364 1 . ASN 151 151 4364 1 . GLY 152 152 4364 1 . ILE 153 153 4364 1 . GLN 154 154 4364 1 . SER 155 155 4364 1 . LEU 156 156 4364 1 . TYR 157 157 4364 1 . GLY 158 158 4364 1 . PRO 159 159 4364 1 . PRO 160 160 4364 1 . PRO 161 161 4364 1 . ASP 162 162 4364 1 . SER 163 163 4364 1 . PRO 164 164 4364 1 . GLU 165 165 4364 1 . THR 166 166 4364 1 stop_ save_ save_PNU _Entity.Sf_category entity _Entity.Sf_framecode PNU _Entity.Entry_ID 4364 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PNU _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID PNU _Entity.Nonpolymer_comp_label $chem_comp_PNU _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PNU . 4364 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 4364 _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 $stromelysin . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4364 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 4364 _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 $stromelysin . 'recombinat technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4364 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNU _Chem_comp.Entry_ID 4364 _Chem_comp.ID PNU _Chem_comp.Provenance . _Chem_comp.Name 6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code PNU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-05-22 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNU _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H11 Cl N4 O S' _Chem_comp.Formula_weight 306.771 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1IKX _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 18 14:49:51 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ATCRIOJPQXDFNY-ZETCQYMHSA-N InChIKey InChI 1.03 4364 PNU CC(c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N SMILES 'OpenEye OEToolkits' 1.5.0 4364 PNU C[C@@H](c1cc2ccoc2cn1)Sc3nc(cc(n3)Cl)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4364 PNU C[C@H](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2 SMILES_CANONICAL CACTVS 3.341 4364 PNU C[CH](Sc1nc(N)cc(Cl)n1)c2cc3ccoc3cn2 SMILES CACTVS 3.341 4364 PNU Clc1nc(nc(N)c1)SC(c2ncc3occc3c2)C SMILES ACDLabs 10.04 4364 PNU InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1 InChI InChI 1.03 4364 PNU stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 6-chloro-2-{[(1S)-1-furo[2,3-c]pyridin-5-ylethyl]sulfanyl}pyrimidin-4-amine 'SYSTEMATIC NAME' ACDLabs 10.04 4364 PNU 6-chloro-2-[(1S)-1-furo[3,2-d]pyridin-5-ylethyl]sulfanyl-pyrimidin-4-amine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4364 PNU stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . yes no . . . . -9.898 . 142.887 . 172.623 . 0.816 -0.030 1.964 1 . 4364 PNU N2 . N2 . . N . . N 0 . . . . yes no . . . . -8.979 . 142.699 . 171.616 . 1.840 0.010 2.804 2 . 4364 PNU C3 . C3 . . C . . N 0 . . . . yes no . . . . -7.658 . 143.029 . 171.844 . 1.639 0.001 4.118 3 . 4364 PNU C4 . C4 . . C . . N 0 . . . . yes no . . . . -7.273 . 143.558 . 173.124 . 0.331 -0.050 4.604 4 . 4364 PNU C5 . C5 . . C . . N 0 . . . . yes no . . . . -8.238 . 143.739 . 174.141 . -0.708 -0.091 3.694 5 . 4364 PNU N6 . N6 . . N . . N 0 . . . . yes no . . . . -9.579 . 143.372 . 173.819 . -0.436 -0.075 2.396 6 . 4364 PNU C7 . C7 . . C . . N 0 . . . . yes no . . . . -11.620 . 139.718 . 176.709 . -0.589 -0.082 -4.632 7 . 4364 PNU C8 . C8 . . C . . N 0 . . . . yes no . . . . -12.270 . 139.377 . 175.494 . -1.753 -0.129 -3.880 8 . 4364 PNU N9 . N9 . . N . . N 0 . . . . yes no . . . . -12.494 . 140.398 . 174.602 . -1.695 -0.132 -2.563 9 . 4364 PNU C10 . C10 . . C . . N 0 . . . . yes no . . . . -12.117 . 141.704 . 174.843 . -0.553 -0.082 -1.900 10 . 4364 PNU C11 . C11 . . C . . N 0 . . . . yes no . . . . -11.455 . 142.078 . 176.050 . 0.645 -0.033 -2.557 11 . 4364 PNU C12 . C12 . . C . . N 0 . . . . yes no . . . . -11.223 . 141.041 . 176.976 . 0.644 -0.033 -3.953 12 . 4364 PNU C13 . C13 . . C . . N 0 . . . . yes no . . . . -10.592 . 140.946 . 178.344 . 1.666 0.009 -4.999 13 . 4364 PNU O14 . O14 . . O . . N 0 . . . . yes no . . . . -11.302 . 138.828 . 177.758 . -0.318 -0.070 -5.950 14 . 4364 PNU C15 . C15 . . C . . N 0 . . . . yes no . . . . -10.696 . 139.641 . 178.688 . 1.007 -0.016 -6.167 15 . 4364 PNU C16 . C16 . . C . . S 0 . . . . no no . . . . -12.403 . 142.871 . 173.900 . -0.571 -0.084 -0.393 16 . 4364 PNU S17 . S17 . . S . . N 0 . . . . no no . . . . -11.601 . 142.460 . 172.299 . 1.126 -0.016 0.230 17 . 4364 PNU N18 . N18 . . N . . N 0 . . . . no no . . . . -6.682 . 142.848 . 170.811 . 2.712 0.044 4.993 18 . 4364 PNU CL19 . CL19 . . CL . . N 0 . . . . no no . . . . -7.904 . 144.306 . 175.565 . -2.354 -0.157 4.244 19 . 4364 PNU C21 . C21 . . C . . N 0 . . . . no no . . . . -13.948 . 143.003 . 173.715 . -1.347 1.134 0.108 20 . 4364 PNU HC4 . HC4 . . H . . N 0 . . . . no no . . . . -6.223 . 143.828 . 173.328 . 0.136 -0.059 5.666 21 . 4364 PNU HC8 . HC8 . . H . . N 0 . . . . no no . . . . -12.591 . 138.350 . 175.250 . -2.712 -0.167 -4.376 22 . 4364 PNU H11C . H11C . . H . . N 0 . . . . no no . . . . -11.139 . 143.114 . 176.256 . 1.574 0.003 -2.007 23 . 4364 PNU H13C . H13C . . H . . N 0 . . . . no no . . . . -10.128 . 141.709 . 178.990 . 2.736 0.052 -4.858 24 . 4364 PNU H15C . H15C . . H . . N 0 . . . . no no . . . . -10.315 . 139.268 . 179.653 . 1.474 0.003 -7.141 25 . 4364 PNU H16C . H16C . . H . . N 0 . . . . no no . . . . -12.012 . 143.836 . 174.298 . -1.053 -0.994 -0.037 26 . 4364 PNU H181 . H181 . . H . . N 0 . . . . no no . . . . -5.706 . 143.091 . 170.979 . 3.618 0.080 4.648 27 . 4364 PNU H182 . H182 . . H . . N 0 . . . . no no . . . . -6.998 . 143.345 . 169.978 . 2.558 0.037 5.951 28 . 4364 PNU H211 . H211 . . H . . N 0 . . . . no no . . . . -14.156 . 143.854 . 173.026 . -0.865 2.045 -0.247 29 . 4364 PNU H212 . H212 . . H . . N 0 . . . . no no . . . . -14.418 . 142.052 . 173.370 . -2.370 1.094 -0.267 30 . 4364 PNU H213 . H213 . . H . . N 0 . . . . no no . . . . -14.486 . 143.099 . 174.686 . -1.361 1.133 1.198 31 . 4364 PNU stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 N2 yes N 1 . 4364 PNU 2 . SING C1 N6 yes N 2 . 4364 PNU 3 . SING C1 S17 no N 3 . 4364 PNU 4 . SING N2 C3 yes N 4 . 4364 PNU 5 . DOUB C3 C4 yes N 5 . 4364 PNU 6 . SING C3 N18 no N 6 . 4364 PNU 7 . SING C4 C5 yes N 7 . 4364 PNU 8 . SING C4 HC4 no N 8 . 4364 PNU 9 . DOUB C5 N6 yes N 9 . 4364 PNU 10 . SING C5 CL19 no N 10 . 4364 PNU 11 . DOUB C7 C8 yes N 11 . 4364 PNU 12 . SING C7 C12 yes N 12 . 4364 PNU 13 . SING C7 O14 yes N 13 . 4364 PNU 14 . SING C8 N9 yes N 14 . 4364 PNU 15 . SING C8 HC8 no N 15 . 4364 PNU 16 . DOUB N9 C10 yes N 16 . 4364 PNU 17 . SING C10 C11 yes N 17 . 4364 PNU 18 . SING C10 C16 no N 18 . 4364 PNU 19 . DOUB C11 C12 yes N 19 . 4364 PNU 20 . SING C11 H11C no N 20 . 4364 PNU 21 . SING C12 C13 yes N 21 . 4364 PNU 22 . DOUB C13 C15 yes N 22 . 4364 PNU 23 . SING C13 H13C no N 23 . 4364 PNU 24 . SING O14 C15 yes N 24 . 4364 PNU 25 . SING C15 H15C no N 25 . 4364 PNU 26 . SING C16 S17 no N 26 . 4364 PNU 27 . SING C16 C21 no N 27 . 4364 PNU 28 . SING C16 H16C no N 28 . 4364 PNU 29 . SING N18 H181 no N 29 . 4364 PNU 30 . SING N18 H182 no N 30 . 4364 PNU 31 . SING C21 H211 no N 31 . 4364 PNU 32 . SING C21 H212 no N 32 . 4364 PNU 33 . SING C21 H213 no N 33 . 4364 PNU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 4364 _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 stromelysin [U-15N] . . 1 $stromelysin . . 0.9 . . mM . . . . 4364 1 2 ; (2S)-N-methyl-3-(2,3,4,5,6-pentafluorophenyl)-2-({[(5-thioxo-4,5-dihydro- 1,3,4-thiadiazol-2-yl)amino]carbonyl}amino)propanamide ; . . . 2 $PNU . . 0.9 . . mM . . . . 4364 1 3 imidazole [U-2H] . . . . . . 10 . . mM . . . . 4364 1 4 CaCl2 . . . . . . . 2.5 . . mM . . . . 4364 1 5 ZnCl2 . . . . . . . 5 . . uM . . . . 4364 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions _Sample_condition_list.Entry_ID 4364 _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 . n/a 4364 1 temperature 300 . K 4364 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4364 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4364 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer Bruker AMX . 600 . . . 4364 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 4364 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-15N NOESY-HMQC' . . . . . . . . . . . 1 $sample . . . 1 $conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4364 1 2 '3D 1H-13C-15N HNCA' . . . . . . . . . . . 1 $sample . . . 1 $conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4364 1 3 HN(CO)CA . . . . . . . . . . . 1 $sample . . . 1 $conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4364 1 4 CBCACONH . . . . . . . . . . . 1 $sample . . . 1 $conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4364 1 5 HNCACB . . . . . . . . . . . 1 $sample . . . 1 $conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4364 1 6 HBHACONH . . . . . . . . . . . 1 $sample . . . 1 $conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4364 1 7 '2D 1H-15N HSQC' . . . . . . . . . . . 1 $sample . . . 1 $conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4364 1 8 '15N R1' . . . . . . . . . . . 1 $sample . . . 1 $conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4364 1 9 '15N R2' . . . . . . . . . . . 1 $sample . . . 1 $conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4364 1 10 '15N-1H NOE' . . . . . . . . . . . 1 $sample . . . 1 $conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4364 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4364 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl protons' . . . . ppm 0.00 . indirect 0.25145002 . . . 1 $entry_citation . . 1 $entry_citation 4364 1 H 1 H2O protons . . . . ppm 4.70 . direct . . . . 1 $entry_citation . . 1 $entry_citation 4364 1 N 15 TMS 'methyl protons' . . . . ppm 0.00 . indirect 0.10132914 . . . 1 $entry_citation . . 1 $entry_citation 4364 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_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts _Assigned_chem_shift_list.Entry_ID 4364 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample . 4364 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 PRO HA H 1 4.32 0.02 . 1 . . . . . . . . 4364 1 2 . 1 1 1 1 PRO CA C 13 61.1 0.1 . 1 . . . . . . . . 4364 1 3 . 1 1 2 2 LYS H H 1 7.34 0.02 . 1 . . . . . . . . 4364 1 4 . 1 1 2 2 LYS HA H 1 4.38 0.02 . 1 . . . . . . . . 4364 1 5 . 1 1 2 2 LYS CA C 13 52.3 0.1 . 1 . . . . . . . . 4364 1 6 . 1 1 2 2 LYS CB C 13 33.1 0.1 . 1 . . . . . . . . 4364 1 7 . 1 1 2 2 LYS N N 15 113.7 0.1 . 1 . . . . . . . . 4364 1 8 . 1 1 3 3 TRP H H 1 8.16 0.02 . 1 . . . . . . . . 4364 1 9 . 1 1 3 3 TRP HA H 1 4.09 0.02 . 1 . . . . . . . . 4364 1 10 . 1 1 3 3 TRP CA C 13 55.4 0.1 . 1 . . . . . . . . 4364 1 11 . 1 1 3 3 TRP N N 15 122.9 0.1 . 1 . . . . . . . . 4364 1 12 . 1 1 4 4 ARG CA C 13 53.1 0.1 . 1 . . . . . . . . 4364 1 13 . 1 1 4 4 ARG CB C 13 26.7 0.1 . 1 . . . . . . . . 4364 1 14 . 1 1 5 5 LYS H H 1 7.53 0.02 . 1 . . . . . . . . 4364 1 15 . 1 1 5 5 LYS CA C 13 51.9 0.1 . 1 . . . . . . . . 4364 1 16 . 1 1 5 5 LYS CB C 13 32.1 0.1 . 1 . . . . . . . . 4364 1 17 . 1 1 5 5 LYS N N 15 116.3 0.1 . 1 . . . . . . . . 4364 1 18 . 1 1 6 6 THR H H 1 8.03 0.02 . 1 . . . . . . . . 4364 1 19 . 1 1 6 6 THR HA H 1 4.27 0.02 . 1 . . . . . . . . 4364 1 20 . 1 1 6 6 THR CA C 13 58.9 0.1 . 1 . . . . . . . . 4364 1 21 . 1 1 6 6 THR CB C 13 66.8 0.1 . 1 . . . . . . . . 4364 1 22 . 1 1 6 6 THR N N 15 105.1 0.1 . 1 . . . . . . . . 4364 1 23 . 1 1 7 7 HIS H H 1 7.01 0.02 . 1 . . . . . . . . 4364 1 24 . 1 1 7 7 HIS HA H 1 5.03 0.02 . 1 . . . . . . . . 4364 1 25 . 1 1 7 7 HIS CA C 13 51.7 0.1 . 1 . . . . . . . . 4364 1 26 . 1 1 7 7 HIS CB C 13 27.4 0.1 . 1 . . . . . . . . 4364 1 27 . 1 1 7 7 HIS N N 15 119.5 0.1 . 1 . . . . . . . . 4364 1 28 . 1 1 8 8 LEU H H 1 8.25 0.02 . 1 . . . . . . . . 4364 1 29 . 1 1 8 8 LEU HA H 1 4.43 0.02 . 1 . . . . . . . . 4364 1 30 . 1 1 8 8 LEU CA C 13 50.5 0.1 . 1 . . . . . . . . 4364 1 31 . 1 1 8 8 LEU N N 15 127.7 0.1 . 1 . . . . . . . . 4364 1 32 . 1 1 9 9 THR H H 1 9.19 0.02 . 1 . . . . . . . . 4364 1 33 . 1 1 9 9 THR HA H 1 5.71 0.02 . 1 . . . . . . . . 4364 1 34 . 1 1 9 9 THR CA C 13 55.8 0.1 . 1 . . . . . . . . 4364 1 35 . 1 1 9 9 THR CB C 13 70.7 0.1 . 1 . . . . . . . . 4364 1 36 . 1 1 9 9 THR N N 15 110.1 0.1 . 1 . . . . . . . . 4364 1 37 . 1 1 10 10 TYR H H 1 8.61 0.02 . 1 . . . . . . . . 4364 1 38 . 1 1 10 10 TYR HA H 1 5.60 0.02 . 1 . . . . . . . . 4364 1 39 . 1 1 10 10 TYR CA C 13 52.5 0.1 . 1 . . . . . . . . 4364 1 40 . 1 1 10 10 TYR CB C 13 39.9 0.1 . 1 . . . . . . . . 4364 1 41 . 1 1 10 10 TYR N N 15 117.4 0.1 . 1 . . . . . . . . 4364 1 42 . 1 1 11 11 ARG H H 1 8.16 0.02 . 1 . . . . . . . . 4364 1 43 . 1 1 11 11 ARG HA H 1 4.30 0.02 . 1 . . . . . . . . 4364 1 44 . 1 1 11 11 ARG CA C 13 52.7 0.1 . 1 . . . . . . . . 4364 1 45 . 1 1 11 11 ARG CB C 13 32.1 0.1 . 1 . . . . . . . . 4364 1 46 . 1 1 11 11 ARG N N 15 119.3 0.1 . 1 . . . . . . . . 4364 1 47 . 1 1 12 12 ILE H H 1 8.38 0.02 . 1 . . . . . . . . 4364 1 48 . 1 1 12 12 ILE HA H 1 4.30 0.02 . 1 . . . . . . . . 4364 1 49 . 1 1 12 12 ILE CA C 13 59.2 0.1 . 1 . . . . . . . . 4364 1 50 . 1 1 12 12 ILE N N 15 127.9 0.1 . 1 . . . . . . . . 4364 1 51 . 1 1 13 13 VAL H H 1 9.51 0.02 . 1 . . . . . . . . 4364 1 52 . 1 1 13 13 VAL HA H 1 3.35 0.02 . 1 . . . . . . . . 4364 1 53 . 1 1 13 13 VAL CA C 13 63.7 0.1 . 1 . . . . . . . . 4364 1 54 . 1 1 13 13 VAL CB C 13 30.3 0.1 . 1 . . . . . . . . 4364 1 55 . 1 1 13 13 VAL N N 15 129.5 0.1 . 1 . . . . . . . . 4364 1 56 . 1 1 14 14 ASN H H 1 7.66 0.02 . 1 . . . . . . . . 4364 1 57 . 1 1 14 14 ASN CA C 13 48.8 0.1 . 1 . . . . . . . . 4364 1 58 . 1 1 14 14 ASN CB C 13 37.0 0.1 . 1 . . . . . . . . 4364 1 59 . 1 1 14 14 ASN N N 15 115.9 0.1 . 1 . . . . . . . . 4364 1 60 . 1 1 15 15 TYR H H 1 8.03 0.02 . 1 . . . . . . . . 4364 1 61 . 1 1 15 15 TYR HA H 1 4.29 0.02 . 1 . . . . . . . . 4364 1 62 . 1 1 15 15 TYR CA C 13 56.5 0.1 . 1 . . . . . . . . 4364 1 63 . 1 1 15 15 TYR N N 15 111.4 0.1 . 1 . . . . . . . . 4364 1 64 . 1 1 17 17 PRO CA C 13 61.0 0.1 . 1 . . . . . . . . 4364 1 65 . 1 1 17 17 PRO CB C 13 29.3 0.1 . 1 . . . . . . . . 4364 1 66 . 1 1 18 18 ASP H H 1 8.84 0.02 . 1 . . . . . . . . 4364 1 67 . 1 1 18 18 ASP HA H 1 4.05 0.02 . 1 . . . . . . . . 4364 1 68 . 1 1 18 18 ASP CA C 13 53.6 0.1 . 1 . . . . . . . . 4364 1 69 . 1 1 18 18 ASP N N 15 121.2 0.1 . 1 . . . . . . . . 4364 1 70 . 1 1 19 19 LEU H H 1 6.84 0.02 . 1 . . . . . . . . 4364 1 71 . 1 1 19 19 LEU HA H 1 4.85 0.02 . 1 . . . . . . . . 4364 1 72 . 1 1 19 19 LEU CA C 13 54.2 0.1 . 1 . . . . . . . . 4364 1 73 . 1 1 19 19 LEU N N 15 115.8 0.1 . 1 . . . . . . . . 4364 1 74 . 1 1 20 20 PRO CA C 13 59.8 0.1 . 1 . . . . . . . . 4364 1 75 . 1 1 20 20 PRO CB C 13 30.0 0.1 . 1 . . . . . . . . 4364 1 76 . 1 1 21 21 LYS H H 1 8.61 0.02 . 1 . . . . . . . . 4364 1 77 . 1 1 21 21 LYS HA H 1 3.67 0.02 . 1 . . . . . . . . 4364 1 78 . 1 1 21 21 LYS CA C 13 58.3 0.1 . 1 . . . . . . . . 4364 1 79 . 1 1 21 21 LYS CB C 13 30.0 0.1 . 1 . . . . . . . . 4364 1 80 . 1 1 21 21 LYS N N 15 123.4 0.1 . 1 . . . . . . . . 4364 1 81 . 1 1 22 22 ASP H H 1 8.47 0.02 . 1 . . . . . . . . 4364 1 82 . 1 1 22 22 ASP HA H 1 4.28 0.02 . 1 . . . . . . . . 4364 1 83 . 1 1 22 22 ASP CA C 13 54.4 0.1 . 1 . . . . . . . . 4364 1 84 . 1 1 22 22 ASP CB C 13 37.5 0.1 . 1 . . . . . . . . 4364 1 85 . 1 1 22 22 ASP N N 15 113.4 0.1 . 1 . . . . . . . . 4364 1 86 . 1 1 23 23 ALA H H 1 7.29 0.02 . 1 . . . . . . . . 4364 1 87 . 1 1 23 23 ALA HA H 1 4.25 0.02 . 1 . . . . . . . . 4364 1 88 . 1 1 23 23 ALA HB1 H 1 1.53 0.02 . 1 . . . . . . . . 4364 1 89 . 1 1 23 23 ALA HB2 H 1 1.53 0.02 . 1 . . . . . . . . 4364 1 90 . 1 1 23 23 ALA HB3 H 1 1.53 0.02 . 1 . . . . . . . . 4364 1 91 . 1 1 23 23 ALA CA C 13 51.9 0.1 . 1 . . . . . . . . 4364 1 92 . 1 1 23 23 ALA CB C 13 16.8 0.1 . 1 . . . . . . . . 4364 1 93 . 1 1 23 23 ALA N N 15 122.3 0.1 . 1 . . . . . . . . 4364 1 94 . 1 1 24 24 VAL H H 1 7.50 0.02 . 1 . . . . . . . . 4364 1 95 . 1 1 24 24 VAL HA H 1 3.52 0.02 . 1 . . . . . . . . 4364 1 96 . 1 1 24 24 VAL CA C 13 63.9 0.1 . 1 . . . . . . . . 4364 1 97 . 1 1 24 24 VAL N N 15 121.5 0.1 . 1 . . . . . . . . 4364 1 98 . 1 1 25 25 ASP H H 1 8.53 0.02 . 1 . . . . . . . . 4364 1 99 . 1 1 25 25 ASP CA C 13 55.8 0.1 . 1 . . . . . . . . 4364 1 100 . 1 1 25 25 ASP CB C 13 37.8 0.1 . 1 . . . . . . . . 4364 1 101 . 1 1 25 25 ASP N N 15 119.2 0.1 . 1 . . . . . . . . 4364 1 102 . 1 1 26 26 SER H H 1 8.02 0.02 . 1 . . . . . . . . 4364 1 103 . 1 1 26 26 SER HA H 1 4.20 0.02 . 1 . . . . . . . . 4364 1 104 . 1 1 26 26 SER CA C 13 59.2 0.1 . 1 . . . . . . . . 4364 1 105 . 1 1 26 26 SER CB C 13 61.1 0.1 . 1 . . . . . . . . 4364 1 106 . 1 1 26 26 SER N N 15 112.1 0.1 . 1 . . . . . . . . 4364 1 107 . 1 1 27 27 ALA H H 1 7.65 0.02 . 1 . . . . . . . . 4364 1 108 . 1 1 27 27 ALA HA H 1 4.13 0.02 . 1 . . . . . . . . 4364 1 109 . 1 1 27 27 ALA CA C 13 53.4 0.1 . 1 . . . . . . . . 4364 1 110 . 1 1 27 27 ALA CB C 13 16.1 0.1 . 1 . . . . . . . . 4364 1 111 . 1 1 27 27 ALA N N 15 123.7 0.1 . 1 . . . . . . . . 4364 1 112 . 1 1 28 28 VAL H H 1 7.96 0.02 . 1 . . . . . . . . 4364 1 113 . 1 1 28 28 VAL HA H 1 3.18 0.02 . 1 . . . . . . . . 4364 1 114 . 1 1 28 28 VAL CA C 13 65.0 0.1 . 1 . . . . . . . . 4364 1 115 . 1 1 28 28 VAL CB C 13 29.3 0.1 . 1 . . . . . . . . 4364 1 116 . 1 1 28 28 VAL N N 15 115.5 0.1 . 1 . . . . . . . . 4364 1 117 . 1 1 29 29 GLU H H 1 8.37 0.02 . 1 . . . . . . . . 4364 1 118 . 1 1 29 29 GLU HA H 1 3.62 0.02 . 1 . . . . . . . . 4364 1 119 . 1 1 29 29 GLU CA C 13 57.9 0.1 . 1 . . . . . . . . 4364 1 120 . 1 1 29 29 GLU CB C 13 27.2 0.1 . 1 . . . . . . . . 4364 1 121 . 1 1 29 29 GLU N N 15 117.8 0.1 . 1 . . . . . . . . 4364 1 122 . 1 1 30 30 LYS H H 1 8.28 0.02 . 1 . . . . . . . . 4364 1 123 . 1 1 30 30 LYS HA H 1 3.87 0.02 . 1 . . . . . . . . 4364 1 124 . 1 1 30 30 LYS CA C 13 57.5 0.1 . 1 . . . . . . . . 4364 1 125 . 1 1 30 30 LYS CB C 13 30.0 0.1 . 1 . . . . . . . . 4364 1 126 . 1 1 30 30 LYS N N 15 118.8 0.1 . 1 . . . . . . . . 4364 1 127 . 1 1 31 31 ALA H H 1 8.03 0.02 . 1 . . . . . . . . 4364 1 128 . 1 1 31 31 ALA HA H 1 3.96 0.02 . 1 . . . . . . . . 4364 1 129 . 1 1 31 31 ALA CA C 13 53.4 0.1 . 1 . . . . . . . . 4364 1 130 . 1 1 31 31 ALA CB C 13 16.3 0.1 . 1 . . . . . . . . 4364 1 131 . 1 1 31 31 ALA N N 15 123.0 0.1 . 1 . . . . . . . . 4364 1 132 . 1 1 32 32 LEU H H 1 7.68 0.02 . 1 . . . . . . . . 4364 1 133 . 1 1 32 32 LEU HA H 1 3.60 0.02 . 1 . . . . . . . . 4364 1 134 . 1 1 32 32 LEU CA C 13 55.4 0.1 . 1 . . . . . . . . 4364 1 135 . 1 1 32 32 LEU CB C 13 38.6 0.1 . 1 . . . . . . . . 4364 1 136 . 1 1 32 32 LEU N N 15 115.1 0.1 . 1 . . . . . . . . 4364 1 137 . 1 1 33 33 LYS H H 1 7.80 0.02 . 1 . . . . . . . . 4364 1 138 . 1 1 33 33 LYS CA C 13 56.3 0.1 . 1 . . . . . . . . 4364 1 139 . 1 1 33 33 LYS CB C 13 29.8 0.1 . 1 . . . . . . . . 4364 1 140 . 1 1 33 33 LYS N N 15 118.6 0.1 . 1 . . . . . . . . 4364 1 141 . 1 1 34 34 VAL H H 1 7.44 0.02 . 1 . . . . . . . . 4364 1 142 . 1 1 34 34 VAL HA H 1 3.74 0.02 . 1 . . . . . . . . 4364 1 143 . 1 1 34 34 VAL CA C 13 63.1 0.1 . 1 . . . . . . . . 4364 1 144 . 1 1 34 34 VAL CB C 13 29.0 0.1 . 1 . . . . . . . . 4364 1 145 . 1 1 34 34 VAL N N 15 114.5 0.1 . 1 . . . . . . . . 4364 1 146 . 1 1 35 35 TRP H H 1 6.66 0.02 . 1 . . . . . . . . 4364 1 147 . 1 1 35 35 TRP CA C 13 55.6 0.1 . 1 . . . . . . . . 4364 1 148 . 1 1 35 35 TRP CB C 13 28.0 0.1 . 1 . . . . . . . . 4364 1 149 . 1 1 35 35 TRP N N 15 117.3 0.1 . 1 . . . . . . . . 4364 1 150 . 1 1 36 36 GLU H H 1 8.58 0.02 . 1 . . . . . . . . 4364 1 151 . 1 1 36 36 GLU HA H 1 3.91 0.02 . 1 . . . . . . . . 4364 1 152 . 1 1 36 36 GLU CA C 13 57.3 0.1 . 1 . . . . . . . . 4364 1 153 . 1 1 36 36 GLU CB C 13 29.0 0.1 . 1 . . . . . . . . 4364 1 154 . 1 1 36 36 GLU N N 15 122.5 0.1 . 1 . . . . . . . . 4364 1 155 . 1 1 37 37 GLU H H 1 7.80 0.02 . 1 . . . . . . . . 4364 1 156 . 1 1 37 37 GLU HA H 1 4.10 0.02 . 1 . . . . . . . . 4364 1 157 . 1 1 37 37 GLU CA C 13 56.3 0.1 . 1 . . . . . . . . 4364 1 158 . 1 1 37 37 GLU CB C 13 28.5 0.1 . 1 . . . . . . . . 4364 1 159 . 1 1 37 37 GLU N N 15 111.1 0.1 . 1 . . . . . . . . 4364 1 160 . 1 1 38 38 VAL H H 1 7.04 0.02 . 1 . . . . . . . . 4364 1 161 . 1 1 38 38 VAL CA C 13 57.9 0.1 . 1 . . . . . . . . 4364 1 162 . 1 1 38 38 VAL CB C 13 30.0 0.1 . 1 . . . . . . . . 4364 1 163 . 1 1 38 38 VAL N N 15 104.6 0.1 . 1 . . . . . . . . 4364 1 164 . 1 1 39 39 THR H H 1 7.63 0.02 . 1 . . . . . . . . 4364 1 165 . 1 1 39 39 THR HA H 1 5.42 0.02 . 1 . . . . . . . . 4364 1 166 . 1 1 39 39 THR CA C 13 57.9 0.1 . 1 . . . . . . . . 4364 1 167 . 1 1 39 39 THR N N 15 111.2 0.1 . 1 . . . . . . . . 4364 1 168 . 1 1 40 40 PRO CA C 13 60.1 0.1 . 1 . . . . . . . . 4364 1 169 . 1 1 40 40 PRO CB C 13 29.3 0.1 . 1 . . . . . . . . 4364 1 170 . 1 1 41 41 LEU H H 1 7.32 0.02 . 1 . . . . . . . . 4364 1 171 . 1 1 41 41 LEU CA C 13 52.5 0.1 . 1 . . . . . . . . 4364 1 172 . 1 1 41 41 LEU CB C 13 40.4 0.1 . 1 . . . . . . . . 4364 1 173 . 1 1 41 41 LEU N N 15 117.6 0.1 . 1 . . . . . . . . 4364 1 174 . 1 1 42 42 THR H H 1 8.12 0.02 . 1 . . . . . . . . 4364 1 175 . 1 1 42 42 THR HA H 1 4.48 0.02 . 1 . . . . . . . . 4364 1 176 . 1 1 42 42 THR CA C 13 57.5 0.1 . 1 . . . . . . . . 4364 1 177 . 1 1 42 42 THR CB C 13 70.1 0.1 . 1 . . . . . . . . 4364 1 178 . 1 1 42 42 THR N N 15 109.8 0.1 . 1 . . . . . . . . 4364 1 179 . 1 1 43 43 PHE H H 1 8.27 0.02 . 1 . . . . . . . . 4364 1 180 . 1 1 43 43 PHE HA H 1 5.70 0.02 . 1 . . . . . . . . 4364 1 181 . 1 1 43 43 PHE CA C 13 54.0 0.1 . 1 . . . . . . . . 4364 1 182 . 1 1 43 43 PHE CB C 13 40.9 0.1 . 1 . . . . . . . . 4364 1 183 . 1 1 43 43 PHE N N 15 116.8 0.1 . 1 . . . . . . . . 4364 1 184 . 1 1 44 44 SER H H 1 8.80 0.02 . 1 . . . . . . . . 4364 1 185 . 1 1 44 44 SER HA H 1 4.86 0.02 . 1 . . . . . . . . 4364 1 186 . 1 1 44 44 SER CA C 13 55.0 0.1 . 1 . . . . . . . . 4364 1 187 . 1 1 44 44 SER CB C 13 63.4 0.1 . 1 . . . . . . . . 4364 1 188 . 1 1 44 44 SER N N 15 116.1 0.1 . 1 . . . . . . . . 4364 1 189 . 1 1 45 45 ARG H H 1 8.50 0.02 . 1 . . . . . . . . 4364 1 190 . 1 1 45 45 ARG HA H 1 3.47 0.02 . 1 . . . . . . . . 4364 1 191 . 1 1 45 45 ARG CA C 13 53.4 0.1 . 1 . . . . . . . . 4364 1 192 . 1 1 45 45 ARG N N 15 124.7 0.1 . 1 . . . . . . . . 4364 1 193 . 1 1 46 46 LEU H H 1 8.58 0.02 . 1 . . . . . . . . 4364 1 194 . 1 1 46 46 LEU CA C 13 50.7 0.1 . 1 . . . . . . . . 4364 1 195 . 1 1 46 46 LEU CB C 13 43.2 0.1 . 1 . . . . . . . . 4364 1 196 . 1 1 46 46 LEU N N 15 124.9 0.1 . 1 . . . . . . . . 4364 1 197 . 1 1 47 47 TYR H H 1 9.21 0.02 . 1 . . . . . . . . 4364 1 198 . 1 1 47 47 TYR HA H 1 4.33 0.02 . 1 . . . . . . . . 4364 1 199 . 1 1 47 47 TYR CA C 13 56.5 0.1 . 1 . . . . . . . . 4364 1 200 . 1 1 47 47 TYR CB C 13 37.3 0.1 . 1 . . . . . . . . 4364 1 201 . 1 1 47 47 TYR N N 15 118.6 0.1 . 1 . . . . . . . . 4364 1 202 . 1 1 48 48 GLU H H 1 7.47 0.02 . 1 . . . . . . . . 4364 1 203 . 1 1 48 48 GLU HA H 1 4.33 0.02 . 1 . . . . . . . . 4364 1 204 . 1 1 48 48 GLU CA C 13 52.3 0.1 . 1 . . . . . . . . 4364 1 205 . 1 1 48 48 GLU CB C 13 30.5 0.1 . 1 . . . . . . . . 4364 1 206 . 1 1 48 48 GLU N N 15 116.4 0.1 . 1 . . . . . . . . 4364 1 207 . 1 1 49 49 GLY H H 1 8.52 0.02 . 1 . . . . . . . . 4364 1 208 . 1 1 49 49 GLY HA2 H 1 3.70 0.02 . 2 . . . . . . . . 4364 1 209 . 1 1 49 49 GLY HA3 H 1 4.00 0.02 . 2 . . . . . . . . 4364 1 210 . 1 1 49 49 GLY CA C 13 42.2 0.1 . 1 . . . . . . . . 4364 1 211 . 1 1 49 49 GLY N N 15 108.1 0.1 . 1 . . . . . . . . 4364 1 212 . 1 1 50 50 GLU H H 1 8.21 0.02 . 1 . . . . . . . . 4364 1 213 . 1 1 50 50 GLU HA H 1 4.30 0.02 . 1 . . . . . . . . 4364 1 214 . 1 1 50 50 GLU HB2 H 1 1.83 0.02 . 2 . . . . . . . . 4364 1 215 . 1 1 50 50 GLU CA C 13 53.6 0.1 . 1 . . . . . . . . 4364 1 216 . 1 1 50 50 GLU CB C 13 27.4 0.1 . 1 . . . . . . . . 4364 1 217 . 1 1 50 50 GLU N N 15 118.9 0.1 . 1 . . . . . . . . 4364 1 218 . 1 1 51 51 ALA H H 1 8.02 0.02 . 1 . . . . . . . . 4364 1 219 . 1 1 51 51 ALA HA H 1 4.40 0.02 . 1 . . . . . . . . 4364 1 220 . 1 1 51 51 ALA HB1 H 1 0.85 0.02 . 1 . . . . . . . . 4364 1 221 . 1 1 51 51 ALA HB2 H 1 0.85 0.02 . 1 . . . . . . . . 4364 1 222 . 1 1 51 51 ALA HB3 H 1 0.85 0.02 . 1 . . . . . . . . 4364 1 223 . 1 1 51 51 ALA CA C 13 47.1 0.1 . 1 . . . . . . . . 4364 1 224 . 1 1 51 51 ALA CB C 13 19.7 0.1 . 1 . . . . . . . . 4364 1 225 . 1 1 51 51 ALA N N 15 131.3 0.1 . 1 . . . . . . . . 4364 1 226 . 1 1 52 52 ASP H H 1 8.30 0.02 . 1 . . . . . . . . 4364 1 227 . 1 1 52 52 ASP HA H 1 4.30 0.02 . 1 . . . . . . . . 4364 1 228 . 1 1 52 52 ASP CA C 13 56.5 0.1 . 1 . . . . . . . . 4364 1 229 . 1 1 52 52 ASP CB C 13 38.8 0.1 . 1 . . . . . . . . 4364 1 230 . 1 1 52 52 ASP N N 15 121.7 0.1 . 1 . . . . . . . . 4364 1 231 . 1 1 53 53 ILE H H 1 8.61 0.02 . 1 . . . . . . . . 4364 1 232 . 1 1 53 53 ILE CA C 13 58.3 0.1 . 1 . . . . . . . . 4364 1 233 . 1 1 53 53 ILE CB C 13 37.0 0.1 . 1 . . . . . . . . 4364 1 234 . 1 1 53 53 ILE N N 15 123.5 0.1 . 1 . . . . . . . . 4364 1 235 . 1 1 54 54 MET H H 1 7.26 0.02 . 1 . . . . . . . . 4364 1 236 . 1 1 54 54 MET HA H 1 4.90 0.02 . 1 . . . . . . . . 4364 1 237 . 1 1 54 54 MET CA C 13 51.5 0.1 . 1 . . . . . . . . 4364 1 238 . 1 1 54 54 MET N N 15 126.3 0.1 . 1 . . . . . . . . 4364 1 239 . 1 1 55 55 ILE H H 1 9.18 0.02 . 1 . . . . . . . . 4364 1 240 . 1 1 55 55 ILE HA H 1 5.34 0.02 . 1 . . . . . . . . 4364 1 241 . 1 1 55 55 ILE CA C 13 58.5 0.1 . 1 . . . . . . . . 4364 1 242 . 1 1 55 55 ILE CB C 13 37.8 0.1 . 1 . . . . . . . . 4364 1 243 . 1 1 55 55 ILE N N 15 128.0 0.1 . 1 . . . . . . . . 4364 1 244 . 1 1 56 56 SER H H 1 8.52 0.02 . 1 . . . . . . . . 4364 1 245 . 1 1 56 56 SER HA H 1 4.99 0.02 . 1 . . . . . . . . 4364 1 246 . 1 1 56 56 SER CA C 13 54.6 0.1 . 1 . . . . . . . . 4364 1 247 . 1 1 56 56 SER CB C 13 64.2 0.1 . 1 . . . . . . . . 4364 1 248 . 1 1 56 56 SER N N 15 118.0 0.1 . 1 . . . . . . . . 4364 1 249 . 1 1 57 57 PHE H H 1 9.56 0.02 . 1 . . . . . . . . 4364 1 250 . 1 1 57 57 PHE HA H 1 5.20 0.02 . 1 . . . . . . . . 4364 1 251 . 1 1 57 57 PHE CA C 13 54.4 0.1 . 1 . . . . . . . . 4364 1 252 . 1 1 57 57 PHE N N 15 119.9 0.1 . 1 . . . . . . . . 4364 1 253 . 1 1 58 58 ALA H H 1 9.25 0.02 . 1 . . . . . . . . 4364 1 254 . 1 1 58 58 ALA HA H 1 4.77 0.02 . 1 . . . . . . . . 4364 1 255 . 1 1 58 58 ALA HB1 H 1 0.96 0.02 . 1 . . . . . . . . 4364 1 256 . 1 1 58 58 ALA HB2 H 1 0.96 0.02 . 1 . . . . . . . . 4364 1 257 . 1 1 58 58 ALA HB3 H 1 0.96 0.02 . 1 . . . . . . . . 4364 1 258 . 1 1 58 58 ALA CA C 13 48.8 0.1 . 1 . . . . . . . . 4364 1 259 . 1 1 58 58 ALA CB C 13 21.2 0.1 . 1 . . . . . . . . 4364 1 260 . 1 1 58 58 ALA N N 15 125.1 0.1 . 1 . . . . . . . . 4364 1 261 . 1 1 59 59 VAL H H 1 8.19 0.02 . 1 . . . . . . . . 4364 1 262 . 1 1 59 59 VAL HA H 1 4.89 0.02 . 1 . . . . . . . . 4364 1 263 . 1 1 59 59 VAL CA C 13 57.3 0.1 . 1 . . . . . . . . 4364 1 264 . 1 1 59 59 VAL N N 15 111.7 0.1 . 1 . . . . . . . . 4364 1 265 . 1 1 60 60 ARG H H 1 9.55 0.02 . 1 . . . . . . . . 4364 1 266 . 1 1 60 60 ARG HA H 1 3.77 0.02 . 1 . . . . . . . . 4364 1 267 . 1 1 60 60 ARG CA C 13 54.2 0.1 . 1 . . . . . . . . 4364 1 268 . 1 1 60 60 ARG N N 15 117.2 0.1 . 1 . . . . . . . . 4364 1 269 . 1 1 61 61 GLU H H 1 8.31 0.02 . 1 . . . . . . . . 4364 1 270 . 1 1 61 61 GLU HA H 1 4.25 0.02 . 1 . . . . . . . . 4364 1 271 . 1 1 61 61 GLU CA C 13 55.8 0.1 . 1 . . . . . . . . 4364 1 272 . 1 1 61 61 GLU N N 15 128.0 0.1 . 1 . . . . . . . . 4364 1 273 . 1 1 62 62 HIS H H 1 9.15 0.02 . 1 . . . . . . . . 4364 1 274 . 1 1 62 62 HIS HA H 1 5.05 0.02 . 1 . . . . . . . . 4364 1 275 . 1 1 62 62 HIS CA C 13 52.3 0.1 . 1 . . . . . . . . 4364 1 276 . 1 1 62 62 HIS CB C 13 26.4 0.1 . 1 . . . . . . . . 4364 1 277 . 1 1 62 62 HIS N N 15 121.0 0.1 . 1 . . . . . . . . 4364 1 278 . 1 1 63 63 GLY H H 1 8.46 0.02 . 1 . . . . . . . . 4364 1 279 . 1 1 63 63 GLY CA C 13 43.6 0.1 . 1 . . . . . . . . 4364 1 280 . 1 1 63 63 GLY N N 15 108.9 0.1 . 1 . . . . . . . . 4364 1 281 . 1 1 64 64 ASP H H 1 6.93 0.02 . 1 . . . . . . . . 4364 1 282 . 1 1 64 64 ASP HA H 1 4.50 0.02 . 1 . . . . . . . . 4364 1 283 . 1 1 64 64 ASP CA C 13 48.8 0.1 . 1 . . . . . . . . 4364 1 284 . 1 1 64 64 ASP N N 15 116.9 0.1 . 1 . . . . . . . . 4364 1 285 . 1 1 65 65 PHE CA C 13 56.2 0.1 . 1 . . . . . . . . 4364 1 286 . 1 1 65 65 PHE CB C 13 35.5 0.1 . 1 . . . . . . . . 4364 1 287 . 1 1 66 66 TYR H H 1 6.81 0.02 . 1 . . . . . . . . 4364 1 288 . 1 1 66 66 TYR HA H 1 4.87 0.02 . 1 . . . . . . . . 4364 1 289 . 1 1 66 66 TYR CA C 13 51.9 0.1 . 1 . . . . . . . . 4364 1 290 . 1 1 66 66 TYR N N 15 116.4 0.1 . 1 . . . . . . . . 4364 1 291 . 1 1 68 68 PHE CA C 13 55.4 0.1 . 1 . . . . . . . . 4364 1 292 . 1 1 68 68 PHE CB C 13 36.0 0.1 . 1 . . . . . . . . 4364 1 293 . 1 1 69 69 ASP H H 1 7.82 0.02 . 1 . . . . . . . . 4364 1 294 . 1 1 69 69 ASP CA C 13 51.3 0.1 . 1 . . . . . . . . 4364 1 295 . 1 1 69 69 ASP N N 15 115.7 0.1 . 1 . . . . . . . . 4364 1 296 . 1 1 70 70 GLY H H 1 8.89 0.02 . 1 . . . . . . . . 4364 1 297 . 1 1 70 70 GLY CA C 13 42.0 0.1 . 1 . . . . . . . . 4364 1 298 . 1 1 70 70 GLY N N 15 110.1 0.1 . 1 . . . . . . . . 4364 1 299 . 1 1 71 71 PRO CA C 13 61.6 0.1 . 1 . . . . . . . . 4364 1 300 . 1 1 71 71 PRO CB C 13 29.3 0.1 . 1 . . . . . . . . 4364 1 301 . 1 1 72 72 GLY H H 1 11.57 0.02 . 1 . . . . . . . . 4364 1 302 . 1 1 72 72 GLY HA2 H 1 3.93 0.02 . 2 . . . . . . . . 4364 1 303 . 1 1 72 72 GLY CA C 13 41.1 0.1 . 1 . . . . . . . . 4364 1 304 . 1 1 72 72 GLY N N 15 119.7 0.1 . 1 . . . . . . . . 4364 1 305 . 1 1 73 73 ASN H H 1 9.05 0.02 . 1 . . . . . . . . 4364 1 306 . 1 1 73 73 ASN HA H 1 3.75 0.02 . 1 . . . . . . . . 4364 1 307 . 1 1 73 73 ASN CA C 13 53.8 0.1 . 1 . . . . . . . . 4364 1 308 . 1 1 73 73 ASN CB C 13 36.0 0.1 . 1 . . . . . . . . 4364 1 309 . 1 1 73 73 ASN N N 15 119.0 0.1 . 1 . . . . . . . . 4364 1 310 . 1 1 74 74 VAL H H 1 10.12 0.02 . 1 . . . . . . . . 4364 1 311 . 1 1 74 74 VAL HA H 1 3.58 0.02 . 1 . . . . . . . . 4364 1 312 . 1 1 74 74 VAL CA C 13 63.5 0.1 . 1 . . . . . . . . 4364 1 313 . 1 1 74 74 VAL N N 15 126.8 0.1 . 1 . . . . . . . . 4364 1 314 . 1 1 75 75 LEU H H 1 9.20 0.02 . 1 . . . . . . . . 4364 1 315 . 1 1 75 75 LEU CA C 13 53.6 0.1 . 1 . . . . . . . . 4364 1 316 . 1 1 75 75 LEU CB C 13 41.7 0.1 . 1 . . . . . . . . 4364 1 317 . 1 1 75 75 LEU N N 15 127.5 0.1 . 1 . . . . . . . . 4364 1 318 . 1 1 76 76 ALA H H 1 7.25 0.02 . 1 . . . . . . . . 4364 1 319 . 1 1 76 76 ALA HA H 1 4.43 0.02 . 1 . . . . . . . . 4364 1 320 . 1 1 76 76 ALA CA C 13 49.4 0.1 . 1 . . . . . . . . 4364 1 321 . 1 1 76 76 ALA CB C 13 19.4 0.1 . 1 . . . . . . . . 4364 1 322 . 1 1 76 76 ALA N N 15 113.5 0.1 . 1 . . . . . . . . 4364 1 323 . 1 1 77 77 HIS H H 1 9.24 0.02 . 1 . . . . . . . . 4364 1 324 . 1 1 77 77 HIS CA C 13 52.1 0.1 . 1 . . . . . . . . 4364 1 325 . 1 1 77 77 HIS N N 15 114.0 0.1 . 1 . . . . . . . . 4364 1 326 . 1 1 78 78 ALA H H 1 8.46 0.02 . 1 . . . . . . . . 4364 1 327 . 1 1 78 78 ALA CA C 13 49.0 0.1 . 1 . . . . . . . . 4364 1 328 . 1 1 78 78 ALA N N 15 120.5 0.1 . 1 . . . . . . . . 4364 1 329 . 1 1 79 79 TYR H H 1 7.80 0.02 . 1 . . . . . . . . 4364 1 330 . 1 1 79 79 TYR HA H 1 4.29 0.02 . 1 . . . . . . . . 4364 1 331 . 1 1 79 79 TYR CA C 13 54.6 0.1 . 1 . . . . . . . . 4364 1 332 . 1 1 79 79 TYR N N 15 117.7 0.1 . 1 . . . . . . . . 4364 1 333 . 1 1 80 80 ALA H H 1 7.50 0.02 . 1 . . . . . . . . 4364 1 334 . 1 1 80 80 ALA CA C 13 48.0 0.1 . 1 . . . . . . . . 4364 1 335 . 1 1 80 80 ALA N N 15 120.3 0.1 . 1 . . . . . . . . 4364 1 336 . 1 1 82 82 GLY H H 1 5.51 0.02 . 1 . . . . . . . . 4364 1 337 . 1 1 82 82 GLY CA C 13 41.4 0.1 . 1 . . . . . . . . 4364 1 338 . 1 1 82 82 GLY N N 15 107.9 0.1 . 1 . . . . . . . . 4364 1 339 . 1 1 83 83 PRO CA C 13 60.6 0.1 . 1 . . . . . . . . 4364 1 340 . 1 1 83 83 PRO CB C 13 31.1 0.1 . 1 . . . . . . . . 4364 1 341 . 1 1 84 84 GLY H H 1 8.77 0.02 . 1 . . . . . . . . 4364 1 342 . 1 1 84 84 GLY HA2 H 1 3.75 0.02 . 2 . . . . . . . . 4364 1 343 . 1 1 84 84 GLY HA3 H 1 3.89 0.02 . 2 . . . . . . . . 4364 1 344 . 1 1 84 84 GLY CA C 13 44.5 0.1 . 1 . . . . . . . . 4364 1 345 . 1 1 84 84 GLY N N 15 109.6 0.1 . 1 . . . . . . . . 4364 1 346 . 1 1 85 85 ILE H H 1 8.93 0.02 . 1 . . . . . . . . 4364 1 347 . 1 1 85 85 ILE HA H 1 4.14 0.02 . 1 . . . . . . . . 4364 1 348 . 1 1 85 85 ILE CA C 13 59.6 0.1 . 1 . . . . . . . . 4364 1 349 . 1 1 85 85 ILE N N 15 131.6 0.1 . 1 . . . . . . . . 4364 1 350 . 1 1 86 86 ASN H H 1 7.15 0.02 . 1 . . . . . . . . 4364 1 351 . 1 1 86 86 ASN HA H 1 4.15 0.02 . 1 . . . . . . . . 4364 1 352 . 1 1 86 86 ASN CA C 13 53.6 0.1 . 1 . . . . . . . . 4364 1 353 . 1 1 86 86 ASN CB C 13 33.4 0.1 . 1 . . . . . . . . 4364 1 354 . 1 1 86 86 ASN N N 15 118.1 0.1 . 1 . . . . . . . . 4364 1 355 . 1 1 87 87 GLY H H 1 7.68 0.02 . 1 . . . . . . . . 4364 1 356 . 1 1 87 87 GLY CA C 13 43.6 0.1 . 1 . . . . . . . . 4364 1 357 . 1 1 87 87 GLY N N 15 118.7 0.1 . 1 . . . . . . . . 4364 1 358 . 1 1 88 88 ASP H H 1 7.93 0.02 . 1 . . . . . . . . 4364 1 359 . 1 1 88 88 ASP CA C 13 53.1 0.1 . 1 . . . . . . . . 4364 1 360 . 1 1 88 88 ASP N N 15 121.3 0.1 . 1 . . . . . . . . 4364 1 361 . 1 1 89 89 ALA H H 1 8.08 0.02 . 1 . . . . . . . . 4364 1 362 . 1 1 89 89 ALA HB1 H 1 1.00 0.02 . 1 . . . . . . . . 4364 1 363 . 1 1 89 89 ALA HB2 H 1 1.00 0.02 . 1 . . . . . . . . 4364 1 364 . 1 1 89 89 ALA HB3 H 1 1.00 0.02 . 1 . . . . . . . . 4364 1 365 . 1 1 89 89 ALA CA C 13 49.0 0.1 . 1 . . . . . . . . 4364 1 366 . 1 1 89 89 ALA CB C 13 19.7 0.1 . 1 . . . . . . . . 4364 1 367 . 1 1 89 89 ALA N N 15 117.5 0.1 . 1 . . . . . . . . 4364 1 368 . 1 1 90 90 HIS H H 1 9.09 0.02 . 1 . . . . . . . . 4364 1 369 . 1 1 90 90 HIS HA H 1 5.75 0.02 . 1 . . . . . . . . 4364 1 370 . 1 1 90 90 HIS CA C 13 48.4 0.1 . 1 . . . . . . . . 4364 1 371 . 1 1 90 90 HIS CB C 13 32.1 0.1 . 1 . . . . . . . . 4364 1 372 . 1 1 90 90 HIS N N 15 119.7 0.1 . 1 . . . . . . . . 4364 1 373 . 1 1 91 91 PHE H H 1 8.84 0.02 . 1 . . . . . . . . 4364 1 374 . 1 1 91 91 PHE HA H 1 4.07 0.02 . 1 . . . . . . . . 4364 1 375 . 1 1 91 91 PHE CA C 13 54.4 0.1 . 1 . . . . . . . . 4364 1 376 . 1 1 91 91 PHE CB C 13 39.1 0.1 . 1 . . . . . . . . 4364 1 377 . 1 1 91 91 PHE N N 15 122.4 0.1 . 1 . . . . . . . . 4364 1 378 . 1 1 92 92 ASP H H 1 7.96 0.02 . 1 . . . . . . . . 4364 1 379 . 1 1 92 92 ASP HA H 1 4.39 0.02 . 1 . . . . . . . . 4364 1 380 . 1 1 92 92 ASP CA C 13 51.5 0.1 . 1 . . . . . . . . 4364 1 381 . 1 1 92 92 ASP CB C 13 38.3 0.1 . 1 . . . . . . . . 4364 1 382 . 1 1 92 92 ASP N N 15 123.2 0.1 . 1 . . . . . . . . 4364 1 383 . 1 1 93 93 ASP H H 1 9.84 0.02 . 1 . . . . . . . . 4364 1 384 . 1 1 93 93 ASP HA H 1 5.50 0.02 . 1 . . . . . . . . 4364 1 385 . 1 1 93 93 ASP HB2 H 1 2.60 0.02 . 2 . . . . . . . . 4364 1 386 . 1 1 93 93 ASP HB3 H 1 2.71 0.02 . 2 . . . . . . . . 4364 1 387 . 1 1 93 93 ASP CA C 13 50.9 0.1 . 1 . . . . . . . . 4364 1 388 . 1 1 93 93 ASP CB C 13 38.3 0.1 . 1 . . . . . . . . 4364 1 389 . 1 1 93 93 ASP N N 15 128.0 0.1 . 1 . . . . . . . . 4364 1 390 . 1 1 94 94 ASP H H 1 9.28 0.02 . 1 . . . . . . . . 4364 1 391 . 1 1 94 94 ASP CA C 13 54.2 0.1 . 1 . . . . . . . . 4364 1 392 . 1 1 94 94 ASP CB C 13 36.5 0.1 . 1 . . . . . . . . 4364 1 393 . 1 1 94 94 ASP N N 15 123.8 0.1 . 1 . . . . . . . . 4364 1 394 . 1 1 95 95 GLU H H 1 7.22 0.02 . 1 . . . . . . . . 4364 1 395 . 1 1 95 95 GLU HA H 1 4.48 0.02 . 1 . . . . . . . . 4364 1 396 . 1 1 95 95 GLU CA C 13 51.1 0.1 . 1 . . . . . . . . 4364 1 397 . 1 1 95 95 GLU CB C 13 23.8 0.1 . 1 . . . . . . . . 4364 1 398 . 1 1 95 95 GLU N N 15 115.6 0.1 . 1 . . . . . . . . 4364 1 399 . 1 1 96 96 GLN H H 1 8.36 0.02 . 1 . . . . . . . . 4364 1 400 . 1 1 96 96 GLN HA H 1 4.33 0.02 . 1 . . . . . . . . 4364 1 401 . 1 1 96 96 GLN CA C 13 51.1 0.1 . 1 . . . . . . . . 4364 1 402 . 1 1 96 96 GLN CB C 13 25.1 0.1 . 1 . . . . . . . . 4364 1 403 . 1 1 96 96 GLN N N 15 126.2 0.1 . 1 . . . . . . . . 4364 1 404 . 1 1 97 97 TRP H H 1 9.60 0.02 . 1 . . . . . . . . 4364 1 405 . 1 1 97 97 TRP HA H 1 4.97 0.02 . 1 . . . . . . . . 4364 1 406 . 1 1 97 97 TRP CA C 13 55.4 0.1 . 1 . . . . . . . . 4364 1 407 . 1 1 97 97 TRP N N 15 130.6 0.1 . 1 . . . . . . . . 4364 1 408 . 1 1 98 98 THR H H 1 8.89 0.02 . 1 . . . . . . . . 4364 1 409 . 1 1 98 98 THR HA H 1 4.86 0.02 . 1 . . . . . . . . 4364 1 410 . 1 1 98 98 THR CA C 13 57.9 0.1 . 1 . . . . . . . . 4364 1 411 . 1 1 98 98 THR N N 15 110.8 0.1 . 1 . . . . . . . . 4364 1 412 . 1 1 99 99 LYS H H 1 9.06 0.02 . 1 . . . . . . . . 4364 1 413 . 1 1 99 99 LYS HA H 1 4.47 0.02 . 1 . . . . . . . . 4364 1 414 . 1 1 99 99 LYS CA C 13 54.4 0.1 . 1 . . . . . . . . 4364 1 415 . 1 1 99 99 LYS CB C 13 31.1 0.1 . 1 . . . . . . . . 4364 1 416 . 1 1 99 99 LYS N N 15 119.4 0.1 . 1 . . . . . . . . 4364 1 417 . 1 1 100 100 ASP H H 1 7.50 0.02 . 1 . . . . . . . . 4364 1 418 . 1 1 100 100 ASP HA H 1 4.88 0.02 . 1 . . . . . . . . 4364 1 419 . 1 1 100 100 ASP CA C 13 50.3 0.1 . 1 . . . . . . . . 4364 1 420 . 1 1 100 100 ASP N N 15 120.6 0.1 . 1 . . . . . . . . 4364 1 421 . 1 1 101 101 THR CA C 13 59.6 0.1 . 1 . . . . . . . . 4364 1 422 . 1 1 101 101 THR CB C 13 65.5 0.1 . 1 . . . . . . . . 4364 1 423 . 1 1 102 102 THR H H 1 8.19 0.02 . 1 . . . . . . . . 4364 1 424 . 1 1 102 102 THR HA H 1 4.17 0.02 . 1 . . . . . . . . 4364 1 425 . 1 1 102 102 THR CA C 13 61.8 0.1 . 1 . . . . . . . . 4364 1 426 . 1 1 102 102 THR CB C 13 67.6 0.1 . 1 . . . . . . . . 4364 1 427 . 1 1 102 102 THR N N 15 114.6 0.1 . 1 . . . . . . . . 4364 1 428 . 1 1 103 103 GLY H H 1 7.34 0.02 . 1 . . . . . . . . 4364 1 429 . 1 1 103 103 GLY HA2 H 1 3.48 0.02 . 2 . . . . . . . . 4364 1 430 . 1 1 103 103 GLY CA C 13 42.8 0.1 . 1 . . . . . . . . 4364 1 431 . 1 1 103 103 GLY N N 15 111.7 0.1 . 1 . . . . . . . . 4364 1 432 . 1 1 104 104 THR H H 1 8.44 0.02 . 1 . . . . . . . . 4364 1 433 . 1 1 104 104 THR HA H 1 3.67 0.02 . 1 . . . . . . . . 4364 1 434 . 1 1 104 104 THR CA C 13 60.6 0.1 . 1 . . . . . . . . 4364 1 435 . 1 1 104 104 THR CB C 13 65.2 0.1 . 1 . . . . . . . . 4364 1 436 . 1 1 104 104 THR N N 15 122.3 0.1 . 1 . . . . . . . . 4364 1 437 . 1 1 105 105 ASN H H 1 8.31 0.02 . 1 . . . . . . . . 4364 1 438 . 1 1 105 105 ASN CA C 13 53.1 0.1 . 1 . . . . . . . . 4364 1 439 . 1 1 105 105 ASN N N 15 127.1 0.1 . 1 . . . . . . . . 4364 1 440 . 1 1 106 106 LEU H H 1 7.99 0.02 . 1 . . . . . . . . 4364 1 441 . 1 1 106 106 LEU HA H 1 4.07 0.02 . 1 . . . . . . . . 4364 1 442 . 1 1 106 106 LEU CA C 13 55.8 0.1 . 1 . . . . . . . . 4364 1 443 . 1 1 106 106 LEU CB C 13 39.1 0.1 . 1 . . . . . . . . 4364 1 444 . 1 1 106 106 LEU N N 15 127.9 0.1 . 1 . . . . . . . . 4364 1 445 . 1 1 107 107 PHE H H 1 8.30 0.02 . 1 . . . . . . . . 4364 1 446 . 1 1 107 107 PHE CA C 13 58.7 0.1 . 1 . . . . . . . . 4364 1 447 . 1 1 107 107 PHE N N 15 119.5 0.1 . 1 . . . . . . . . 4364 1 448 . 1 1 108 108 LEU H H 1 8.71 0.02 . 1 . . . . . . . . 4364 1 449 . 1 1 108 108 LEU CA C 13 55.7 0.1 . 1 . . . . . . . . 4364 1 450 . 1 1 108 108 LEU CB C 13 40.6 0.1 . 1 . . . . . . . . 4364 1 451 . 1 1 108 108 LEU N N 15 119.5 0.1 . 1 . . . . . . . . 4364 1 452 . 1 1 109 109 VAL H H 1 7.56 0.02 . 1 . . . . . . . . 4364 1 453 . 1 1 109 109 VAL HA H 1 3.63 0.02 . 1 . . . . . . . . 4364 1 454 . 1 1 109 109 VAL CA C 13 64.3 0.1 . 1 . . . . . . . . 4364 1 455 . 1 1 109 109 VAL N N 15 116.0 0.1 . 1 . . . . . . . . 4364 1 456 . 1 1 110 110 ALA H H 1 9.48 0.02 . 1 . . . . . . . . 4364 1 457 . 1 1 110 110 ALA HA H 1 3.98 0.02 . 1 . . . . . . . . 4364 1 458 . 1 1 110 110 ALA CA C 13 53.6 0.1 . 1 . . . . . . . . 4364 1 459 . 1 1 110 110 ALA CB C 13 14.2 0.1 . 1 . . . . . . . . 4364 1 460 . 1 1 110 110 ALA N N 15 122.1 0.1 . 1 . . . . . . . . 4364 1 461 . 1 1 111 111 ALA H H 1 8.74 0.02 . 1 . . . . . . . . 4364 1 462 . 1 1 111 111 ALA HA H 1 3.90 0.02 . 1 . . . . . . . . 4364 1 463 . 1 1 111 111 ALA CA C 13 54.6 0.1 . 1 . . . . . . . . 4364 1 464 . 1 1 111 111 ALA CB C 13 14.5 0.1 . 1 . . . . . . . . 4364 1 465 . 1 1 111 111 ALA N N 15 119.6 0.1 . 1 . . . . . . . . 4364 1 466 . 1 1 112 112 HIS H H 1 7.47 0.02 . 1 . . . . . . . . 4364 1 467 . 1 1 112 112 HIS HA H 1 4.27 0.02 . 1 . . . . . . . . 4364 1 468 . 1 1 112 112 HIS CA C 13 57.5 0.1 . 1 . . . . . . . . 4364 1 469 . 1 1 112 112 HIS CB C 13 25.6 0.1 . 1 . . . . . . . . 4364 1 470 . 1 1 112 112 HIS N N 15 117.5 0.1 . 1 . . . . . . . . 4364 1 471 . 1 1 113 113 GLU H H 1 8.87 0.02 . 1 . . . . . . . . 4364 1 472 . 1 1 113 113 GLU CA C 13 56.0 0.1 . 1 . . . . . . . . 4364 1 473 . 1 1 113 113 GLU N N 15 115.0 0.1 . 1 . . . . . . . . 4364 1 474 . 1 1 114 114 ILE H H 1 8.92 0.02 . 1 . . . . . . . . 4364 1 475 . 1 1 114 114 ILE CA C 13 59.4 0.1 . 1 . . . . . . . . 4364 1 476 . 1 1 114 114 ILE N N 15 117.3 0.1 . 1 . . . . . . . . 4364 1 477 . 1 1 115 115 GLY H H 1 7.38 0.02 . 1 . . . . . . . . 4364 1 478 . 1 1 115 115 GLY HA2 H 1 3.94 0.02 . 2 . . . . . . . . 4364 1 479 . 1 1 115 115 GLY CA C 13 46.1 0.1 . 1 . . . . . . . . 4364 1 480 . 1 1 115 115 GLY N N 15 107.7 0.1 . 1 . . . . . . . . 4364 1 481 . 1 1 116 116 HIS H H 1 7.01 0.02 . 1 . . . . . . . . 4364 1 482 . 1 1 116 116 HIS HA H 1 5.57 0.02 . 1 . . . . . . . . 4364 1 483 . 1 1 116 116 HIS CA C 13 55.0 0.1 . 1 . . . . . . . . 4364 1 484 . 1 1 116 116 HIS N N 15 118.6 0.1 . 1 . . . . . . . . 4364 1 485 . 1 1 117 117 SER CA C 13 60.8 0.1 . 1 . . . . . . . . 4364 1 486 . 1 1 118 118 LEU H H 1 7.63 0.02 . 1 . . . . . . . . 4364 1 487 . 1 1 118 118 LEU CA C 13 52.9 0.1 . 1 . . . . . . . . 4364 1 488 . 1 1 118 118 LEU N N 15 112.9 0.1 . 1 . . . . . . . . 4364 1 489 . 1 1 119 119 GLY CA C 13 42.7 0.1 . 1 . . . . . . . . 4364 1 490 . 1 1 120 120 LEU H H 1 8.86 0.02 . 1 . . . . . . . . 4364 1 491 . 1 1 120 120 LEU CA C 13 51.9 0.1 . 1 . . . . . . . . 4364 1 492 . 1 1 120 120 LEU CB C 13 40.1 0.1 . 1 . . . . . . . . 4364 1 493 . 1 1 120 120 LEU N N 15 119.9 0.1 . 1 . . . . . . . . 4364 1 494 . 1 1 121 121 PHE H H 1 8.90 0.02 . 1 . . . . . . . . 4364 1 495 . 1 1 121 121 PHE CA C 13 51.5 0.1 . 1 . . . . . . . . 4364 1 496 . 1 1 121 121 PHE N N 15 123.9 0.1 . 1 . . . . . . . . 4364 1 497 . 1 1 122 122 HIS H H 1 5.23 0.02 . 1 . . . . . . . . 4364 1 498 . 1 1 122 122 HIS N N 15 121.3 0.1 . 1 . . . . . . . . 4364 1 499 . 1 1 124 124 ALA H H 1 8.55 0.02 . 1 . . . . . . . . 4364 1 500 . 1 1 124 124 ALA HA H 1 4.58 0.02 . 1 . . . . . . . . 4364 1 501 . 1 1 124 124 ALA HB1 H 1 1.41 0.02 . 1 . . . . . . . . 4364 1 502 . 1 1 124 124 ALA HB2 H 1 1.41 0.02 . 1 . . . . . . . . 4364 1 503 . 1 1 124 124 ALA HB3 H 1 1.41 0.02 . 1 . . . . . . . . 4364 1 504 . 1 1 124 124 ALA CA C 13 49.8 0.1 . 1 . . . . . . . . 4364 1 505 . 1 1 124 124 ALA CB C 13 17.1 0.1 . 1 . . . . . . . . 4364 1 506 . 1 1 124 124 ALA N N 15 126.4 0.1 . 1 . . . . . . . . 4364 1 507 . 1 1 125 125 ASN H H 1 8.77 0.02 . 1 . . . . . . . . 4364 1 508 . 1 1 125 125 ASN CA C 13 51.3 0.1 . 1 . . . . . . . . 4364 1 509 . 1 1 125 125 ASN CB C 13 35.2 0.1 . 1 . . . . . . . . 4364 1 510 . 1 1 125 125 ASN N N 15 120.3 0.1 . 1 . . . . . . . . 4364 1 511 . 1 1 126 126 THR H H 1 8.05 0.02 . 1 . . . . . . . . 4364 1 512 . 1 1 126 126 THR HA H 1 2.33 0.02 . 1 . . . . . . . . 4364 1 513 . 1 1 126 126 THR CA C 13 61.6 0.1 . 1 . . . . . . . . 4364 1 514 . 1 1 126 126 THR CB C 13 66.0 0.1 . 1 . . . . . . . . 4364 1 515 . 1 1 126 126 THR N N 15 116.9 0.1 . 1 . . . . . . . . 4364 1 516 . 1 1 127 127 GLU H H 1 8.84 0.02 . 1 . . . . . . . . 4364 1 517 . 1 1 127 127 GLU HA H 1 4.22 0.02 . 1 . . . . . . . . 4364 1 518 . 1 1 127 127 GLU CA C 13 53.6 0.1 . 1 . . . . . . . . 4364 1 519 . 1 1 127 127 GLU CB C 13 26.7 0.1 . 1 . . . . . . . . 4364 1 520 . 1 1 127 127 GLU N N 15 119.1 0.1 . 1 . . . . . . . . 4364 1 521 . 1 1 128 128 ALA H H 1 7.77 0.02 . 1 . . . . . . . . 4364 1 522 . 1 1 128 128 ALA CA C 13 49.6 0.1 . 1 . . . . . . . . 4364 1 523 . 1 1 128 128 ALA CB C 13 17.1 0.1 . 1 . . . . . . . . 4364 1 524 . 1 1 128 128 ALA N N 15 123.7 0.1 . 1 . . . . . . . . 4364 1 525 . 1 1 129 129 LEU H H 1 11.66 0.02 . 1 . . . . . . . . 4364 1 526 . 1 1 129 129 LEU CA C 13 55.4 0.1 . 1 . . . . . . . . 4364 1 527 . 1 1 129 129 LEU N N 15 131.9 0.1 . 1 . . . . . . . . 4364 1 528 . 1 1 131 131 TYR H H 1 7.94 0.02 . 1 . . . . . . . . 4364 1 529 . 1 1 131 131 TYR CA C 13 55.6 0.1 . 1 . . . . . . . . 4364 1 530 . 1 1 131 131 TYR N N 15 128.0 0.1 . 1 . . . . . . . . 4364 1 531 . 1 1 132 132 PRO CA C 13 62.9 0.1 . 1 . . . . . . . . 4364 1 532 . 1 1 132 132 PRO CB C 13 28.2 0.1 . 1 . . . . . . . . 4364 1 533 . 1 1 133 133 LEU H H 1 6.48 0.02 . 1 . . . . . . . . 4364 1 534 . 1 1 133 133 LEU HA H 1 4.96 0.02 . 1 . . . . . . . . 4364 1 535 . 1 1 133 133 LEU HB2 H 1 1.61 0.02 . 2 . . . . . . . . 4364 1 536 . 1 1 133 133 LEU CA C 13 51.3 0.1 . 1 . . . . . . . . 4364 1 537 . 1 1 133 133 LEU CB C 13 41.2 0.1 . 1 . . . . . . . . 4364 1 538 . 1 1 133 133 LEU N N 15 119.1 0.1 . 1 . . . . . . . . 4364 1 539 . 1 1 134 134 TYR H H 1 8.55 0.02 . 1 . . . . . . . . 4364 1 540 . 1 1 134 134 TYR HA H 1 4.18 0.02 . 1 . . . . . . . . 4364 1 541 . 1 1 134 134 TYR CA C 13 55.8 0.1 . 1 . . . . . . . . 4364 1 542 . 1 1 134 134 TYR CB C 13 37.8 0.1 . 1 . . . . . . . . 4364 1 543 . 1 1 134 134 TYR N N 15 123.8 0.1 . 1 . . . . . . . . 4364 1 544 . 1 1 135 135 HIS H H 1 8.33 0.02 . 1 . . . . . . . . 4364 1 545 . 1 1 135 135 HIS CA C 13 51.9 0.1 . 1 . . . . . . . . 4364 1 546 . 1 1 135 135 HIS CB C 13 27.4 0.1 . 1 . . . . . . . . 4364 1 547 . 1 1 135 135 HIS N N 15 127.4 0.1 . 1 . . . . . . . . 4364 1 548 . 1 1 136 136 SER H H 1 8.10 0.02 . 1 . . . . . . . . 4364 1 549 . 1 1 136 136 SER CA C 13 55.8 0.1 . 1 . . . . . . . . 4364 1 550 . 1 1 136 136 SER CB C 13 61.1 0.1 . 1 . . . . . . . . 4364 1 551 . 1 1 136 136 SER N N 15 117.5 0.1 . 1 . . . . . . . . 4364 1 552 . 1 1 137 137 LEU H H 1 7.47 0.02 . 1 . . . . . . . . 4364 1 553 . 1 1 137 137 LEU CA C 13 51.9 0.1 . 1 . . . . . . . . 4364 1 554 . 1 1 137 137 LEU N N 15 122.6 0.1 . 1 . . . . . . . . 4364 1 555 . 1 1 138 138 THR HA H 1 4.27 0.02 . 1 . . . . . . . . 4364 1 556 . 1 1 138 138 THR CA C 13 61.6 0.1 . 1 . . . . . . . . 4364 1 557 . 1 1 138 138 THR CB C 13 67.0 0.1 . 1 . . . . . . . . 4364 1 558 . 1 1 139 139 ASP H H 1 7.72 0.02 . 1 . . . . . . . . 4364 1 559 . 1 1 139 139 ASP HA H 1 4.74 0.02 . 1 . . . . . . . . 4364 1 560 . 1 1 139 139 ASP CA C 13 50.5 0.1 . 1 . . . . . . . . 4364 1 561 . 1 1 139 139 ASP CB C 13 39.1 0.1 . 1 . . . . . . . . 4364 1 562 . 1 1 139 139 ASP N N 15 120.0 0.1 . 1 . . . . . . . . 4364 1 563 . 1 1 140 140 LEU H H 1 8.92 0.02 . 1 . . . . . . . . 4364 1 564 . 1 1 140 140 LEU HA H 1 4.07 0.02 . 1 . . . . . . . . 4364 1 565 . 1 1 140 140 LEU CA C 13 55.0 0.1 . 1 . . . . . . . . 4364 1 566 . 1 1 140 140 LEU CB C 13 39.6 0.1 . 1 . . . . . . . . 4364 1 567 . 1 1 140 140 LEU N N 15 125.4 0.1 . 1 . . . . . . . . 4364 1 568 . 1 1 141 141 THR H H 1 8.43 0.02 . 1 . . . . . . . . 4364 1 569 . 1 1 141 141 THR HA H 1 4.14 0.02 . 1 . . . . . . . . 4364 1 570 . 1 1 141 141 THR CA C 13 62.3 0.1 . 1 . . . . . . . . 4364 1 571 . 1 1 141 141 THR CB C 13 66.8 0.1 . 1 . . . . . . . . 4364 1 572 . 1 1 141 141 THR N N 15 111.3 0.1 . 1 . . . . . . . . 4364 1 573 . 1 1 142 142 ARG H H 1 7.44 0.02 . 1 . . . . . . . . 4364 1 574 . 1 1 142 142 ARG HA H 1 4.35 0.02 . 1 . . . . . . . . 4364 1 575 . 1 1 142 142 ARG CA C 13 52.5 0.1 . 1 . . . . . . . . 4364 1 576 . 1 1 142 142 ARG CB C 13 28.0 0.1 . 1 . . . . . . . . 4364 1 577 . 1 1 142 142 ARG N N 15 118.8 0.1 . 1 . . . . . . . . 4364 1 578 . 1 1 143 143 PHE H H 1 7.38 0.02 . 1 . . . . . . . . 4364 1 579 . 1 1 143 143 PHE HA H 1 4.08 0.02 . 1 . . . . . . . . 4364 1 580 . 1 1 143 143 PHE CA C 13 58.1 0.1 . 1 . . . . . . . . 4364 1 581 . 1 1 143 143 PHE CB C 13 37.0 0.1 . 1 . . . . . . . . 4364 1 582 . 1 1 143 143 PHE N N 15 120.6 0.1 . 1 . . . . . . . . 4364 1 583 . 1 1 144 144 ARG H H 1 7.01 0.02 . 1 . . . . . . . . 4364 1 584 . 1 1 144 144 ARG HA H 1 3.89 0.02 . 1 . . . . . . . . 4364 1 585 . 1 1 144 144 ARG HB2 H 1 1.40 0.02 . 2 . . . . . . . . 4364 1 586 . 1 1 144 144 ARG CA C 13 51.9 0.1 . 1 . . . . . . . . 4364 1 587 . 1 1 144 144 ARG CB C 13 30.8 0.1 . 1 . . . . . . . . 4364 1 588 . 1 1 144 144 ARG N N 15 126.2 0.1 . 1 . . . . . . . . 4364 1 589 . 1 1 145 145 LEU H H 1 8.43 0.02 . 1 . . . . . . . . 4364 1 590 . 1 1 145 145 LEU HA H 1 3.78 0.02 . 1 . . . . . . . . 4364 1 591 . 1 1 145 145 LEU CA C 13 52.9 0.1 . 1 . . . . . . . . 4364 1 592 . 1 1 145 145 LEU N N 15 122.3 0.1 . 1 . . . . . . . . 4364 1 593 . 1 1 146 146 SER H H 1 8.24 0.02 . 1 . . . . . . . . 4364 1 594 . 1 1 146 146 SER CA C 13 56.3 0.1 . 1 . . . . . . . . 4364 1 595 . 1 1 146 146 SER N N 15 117.8 0.1 . 1 . . . . . . . . 4364 1 596 . 1 1 147 147 GLN H H 1 9.02 0.02 . 1 . . . . . . . . 4364 1 597 . 1 1 147 147 GLN CA C 13 56.0 0.1 . 1 . . . . . . . . 4364 1 598 . 1 1 147 147 GLN N N 15 121.8 0.1 . 1 . . . . . . . . 4364 1 599 . 1 1 148 148 ASP H H 1 8.19 0.02 . 1 . . . . . . . . 4364 1 600 . 1 1 148 148 ASP CA C 13 56.5 0.1 . 1 . . . . . . . . 4364 1 601 . 1 1 148 148 ASP N N 15 117.6 0.1 . 1 . . . . . . . . 4364 1 602 . 1 1 149 149 ASP CA C 13 55.4 0.1 . 1 . . . . . . . . 4364 1 603 . 1 1 150 150 ILE H H 1 7.90 0.02 . 1 . . . . . . . . 4364 1 604 . 1 1 150 150 ILE HA H 1 3.52 0.02 . 1 . . . . . . . . 4364 1 605 . 1 1 150 150 ILE CA C 13 63.5 0.1 . 1 . . . . . . . . 4364 1 606 . 1 1 150 150 ILE N N 15 119.5 0.1 . 1 . . . . . . . . 4364 1 607 . 1 1 151 151 ASN H H 1 9.18 0.02 . 1 . . . . . . . . 4364 1 608 . 1 1 151 151 ASN HA H 1 4.23 0.02 . 1 . . . . . . . . 4364 1 609 . 1 1 151 151 ASN CA C 13 52.9 0.1 . 1 . . . . . . . . 4364 1 610 . 1 1 151 151 ASN CB C 13 34.9 0.1 . 1 . . . . . . . . 4364 1 611 . 1 1 151 151 ASN N N 15 118.3 0.1 . 1 . . . . . . . . 4364 1 612 . 1 1 152 152 GLY H H 1 8.09 0.02 . 1 . . . . . . . . 4364 1 613 . 1 1 152 152 GLY HA2 H 1 4.00 0.02 . 2 . . . . . . . . 4364 1 614 . 1 1 152 152 GLY CA C 13 43.8 0.1 . 1 . . . . . . . . 4364 1 615 . 1 1 152 152 GLY N N 15 108.8 0.1 . 1 . . . . . . . . 4364 1 616 . 1 1 153 153 ILE H H 1 8.72 0.02 . 1 . . . . . . . . 4364 1 617 . 1 1 153 153 ILE CA C 13 58.7 0.1 . 1 . . . . . . . . 4364 1 618 . 1 1 153 153 ILE N N 15 125.2 0.1 . 1 . . . . . . . . 4364 1 619 . 1 1 154 154 GLN H H 1 8.58 0.02 . 1 . . . . . . . . 4364 1 620 . 1 1 154 154 GLN CA C 13 56.0 0.1 . 1 . . . . . . . . 4364 1 621 . 1 1 154 154 GLN N N 15 121.8 0.1 . 1 . . . . . . . . 4364 1 622 . 1 1 155 155 SER H H 1 7.80 0.02 . 1 . . . . . . . . 4364 1 623 . 1 1 155 155 SER HA H 1 4.20 0.02 . 1 . . . . . . . . 4364 1 624 . 1 1 155 155 SER CA C 13 59.4 0.1 . 1 . . . . . . . . 4364 1 625 . 1 1 155 155 SER N N 15 119.1 0.1 . 1 . . . . . . . . 4364 1 626 . 1 1 156 156 LEU H H 1 6.68 0.02 . 1 . . . . . . . . 4364 1 627 . 1 1 156 156 LEU HA H 1 4.07 0.02 . 1 . . . . . . . . 4364 1 628 . 1 1 156 156 LEU HB2 H 1 1.71 0.02 . 2 . . . . . . . . 4364 1 629 . 1 1 156 156 LEU CA C 13 54.0 0.1 . 1 . . . . . . . . 4364 1 630 . 1 1 156 156 LEU N N 15 120.2 0.1 . 1 . . . . . . . . 4364 1 631 . 1 1 157 157 TYR H H 1 7.42 0.02 . 1 . . . . . . . . 4364 1 632 . 1 1 157 157 TYR CA C 13 56.7 0.1 . 1 . . . . . . . . 4364 1 633 . 1 1 157 157 TYR CB C 13 39.3 0.1 . 1 . . . . . . . . 4364 1 634 . 1 1 157 157 TYR N N 15 112.4 0.1 . 1 . . . . . . . . 4364 1 635 . 1 1 158 158 GLY H H 1 8.31 0.02 . 1 . . . . . . . . 4364 1 636 . 1 1 158 158 GLY CA C 13 42.0 0.1 . 1 . . . . . . . . 4364 1 637 . 1 1 158 158 GLY N N 15 108.7 0.1 . 1 . . . . . . . . 4364 1 638 . 1 1 161 161 PRO CA C 13 60.6 0.1 . 1 . . . . . . . . 4364 1 639 . 1 1 161 161 PRO CB C 13 29.5 0.1 . 1 . . . . . . . . 4364 1 640 . 1 1 162 162 ASP H H 1 8.31 0.02 . 1 . . . . . . . . 4364 1 641 . 1 1 162 162 ASP HA H 1 4.52 0.02 . 1 . . . . . . . . 4364 1 642 . 1 1 162 162 ASP CA C 13 51.9 0.1 . 1 . . . . . . . . 4364 1 643 . 1 1 162 162 ASP CB C 13 38.8 0.1 . 1 . . . . . . . . 4364 1 644 . 1 1 162 162 ASP N N 15 119.9 0.1 . 1 . . . . . . . . 4364 1 645 . 1 1 163 163 SER H H 1 8.13 0.02 . 1 . . . . . . . . 4364 1 646 . 1 1 163 163 SER CA C 13 54.0 0.1 . 1 . . . . . . . . 4364 1 647 . 1 1 163 163 SER N N 15 116.4 0.1 . 1 . . . . . . . . 4364 1 648 . 1 1 164 164 PRO CA C 13 61.0 0.1 . 1 . . . . . . . . 4364 1 649 . 1 1 164 164 PRO CB C 13 29.8 0.1 . 1 . . . . . . . . 4364 1 650 . 1 1 165 165 GLU H H 1 8.44 0.02 . 1 . . . . . . . . 4364 1 651 . 1 1 165 165 GLU HA H 1 4.26 0.02 . 1 . . . . . . . . 4364 1 652 . 1 1 165 165 GLU CA C 13 54.4 0.1 . 1 . . . . . . . . 4364 1 653 . 1 1 165 165 GLU CB C 13 28.0 0.1 . 1 . . . . . . . . 4364 1 654 . 1 1 165 165 GLU N N 15 121.1 0.1 . 1 . . . . . . . . 4364 1 655 . 1 1 166 166 THR H H 1 7.72 0.02 . 1 . . . . . . . . 4364 1 656 . 1 1 166 166 THR HA H 1 4.11 0.02 . 1 . . . . . . . . 4364 1 657 . 1 1 166 166 THR CA C 13 60.8 0.1 . 1 . . . . . . . . 4364 1 658 . 1 1 166 166 THR N N 15 119.9 0.1 . 1 . . . . . . . . 4364 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_NOE _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE _Heteronucl_NOE_list.Entry_ID 4364 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $conditions _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val . _Heteronucl_NOE_list.NOE_ref_description 'Simple relative intensities with and without NOE effect' _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID . . 1 $sample . 4364 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . . . 2 2 LYS . . . . . . 2 2 LYS . . . 0.8227 0.134 . . . . . . . . . . 4364 1 2 . . . 3 3 TRP . . . . . . 3 3 TRP . . . 0.7512 0.0636 . . . . . . . . . . 4364 1 3 . . . 5 5 LYS . . . . . . 5 5 LYS . . . 0.6295 0.0315 . . . . . . . . . . 4364 1 4 . . . 6 6 THR . . . . . . 6 6 THR . . . 0.7961 0.1066 . . . . . . . . . . 4364 1 5 . . . 7 7 HIS . . . . . . 7 7 HIS . . . 0.838 0.0419 . . . . . . . . . . 4364 1 6 . . . 8 8 LEU . . . . . . 8 8 LEU . . . 0.8364 0.0418 . . . . . . . . . . 4364 1 7 . . . 9 9 THR . . . . . . 9 9 THR . . . 0.8512 0.1387 . . . . . . . . . . 4364 1 8 . . . 10 10 TYR . . . . . . 10 10 TYR . . . 0.89 0.0445 . . . . . . . . . . 4364 1 9 . . . 11 11 ARG . . . . . . 11 11 ARG . . . 0.7697 0.1011 . . . . . . . . . . 4364 1 10 . . . 12 12 ILE . . . . . . 12 12 ILE . . . 0.8162 0.0686 . . . . . . . . . . 4364 1 11 . . . 13 13 VAL . . . . . . 13 13 VAL . . . 0.7315 0.0519 . . . . . . . . . . 4364 1 12 . . . 14 14 ASN . . . . . . 14 14 ASN . . . 0.8219 0.0411 . . . . . . . . . . 4364 1 13 . . . 15 15 TYR . . . . . . 15 15 TYR . . . 0.8536 0.0427 . . . . . . . . . . 4364 1 14 . . . 18 18 ASP . . . . . . 18 18 ASP . . . 0.8662 0.0481 . . . . . . . . . . 4364 1 15 . . . 19 19 LEU . . . . . . 19 19 LEU . . . 0.8631 0.0432 . . . . . . . . . . 4364 1 16 . . . 21 21 LYS . . . . . . 21 21 LYS . . . 0.797 0.0737 . . . . . . . . . . 4364 1 17 . . . 22 22 ASP . . . . . . 22 22 ASP . . . 0.8305 0.0632 . . . . . . . . . . 4364 1 18 . . . 23 23 ALA . . . . . . 23 23 ALA . . . 0.8241 0.1236 . . . . . . . . . . 4364 1 19 . . . 24 24 VAL . . . . . . 24 24 VAL . . . 0.7785 0.0389 . . . . . . . . . . 4364 1 20 . . . 25 25 ASP . . . . . . 25 25 ASP . . . 0.7539 0.0989 . . . . . . . . . . 4364 1 21 . . . 26 26 SER . . . . . . 26 26 SER . . . 0.868 0.0566 . . . . . . . . . . 4364 1 22 . . . 27 27 ALA . . . . . . 27 27 ALA . . . 0.8132 0.0828 . . . . . . . . . . 4364 1 23 . . . 28 28 VAL . . . . . . 28 28 VAL . . . 0.8258 0.0413 . . . . . . . . . . 4364 1 24 . . . 29 29 GLU . . . . . . 29 29 GLU . . . 0.7165 0.07 . . . . . . . . . . 4364 1 25 . . . 30 30 LYS . . . . . . 30 30 LYS . . . 0.8027 0.1096 . . . . . . . . . . 4364 1 26 . . . 31 31 ALA . . . . . . 31 31 ALA . . . 0.8418 0.0714 . . . . . . . . . . 4364 1 27 . . . 32 32 LEU . . . . . . 32 32 LEU . . . 0.8098 0.0405 . . . . . . . . . . 4364 1 28 . . . 33 33 LYS . . . . . . 33 33 LYS . . . 0.7881 0.0581 . . . . . . . . . . 4364 1 29 . . . 34 34 VAL . . . . . . 34 34 VAL . . . 0.8382 0.0419 . . . . . . . . . . 4364 1 30 . . . 35 35 TRP . . . . . . 35 35 TRP . . . 0.8717 0.0684 . . . . . . . . . . 4364 1 31 . . . 36 36 GLU . . . . . . 36 36 GLU . . . 0.8221 0.0411 . . . . . . . . . . 4364 1 32 . . . 37 37 GLU . . . . . . 37 37 GLU . . . 0.8416 0.0582 . . . . . . . . . . 4364 1 33 . . . 38 38 VAL . . . . . . 38 38 VAL . . . 0.7969 0.0398 . . . . . . . . . . 4364 1 34 . . . 39 39 THR . . . . . . 39 39 THR . . . 0.8662 0.0672 . . . . . . . . . . 4364 1 35 . . . 41 41 LEU . . . . . . 41 41 LEU . . . 0.7021 0.0351 . . . . . . . . . . 4364 1 36 . . . 42 42 THR . . . . . . 42 42 THR . . . 0.855 0.0428 . . . . . . . . . . 4364 1 37 . . . 43 43 PHE . . . . . . 43 43 PHE . . . 0.8397 0.0647 . . . . . . . . . . 4364 1 38 . . . 44 44 SER . . . . . . 44 44 SER . . . 0.8376 0.0598 . . . . . . . . . . 4364 1 39 . . . 45 45 ARG . . . . . . 45 45 ARG . . . 0.8158 0.0849 . . . . . . . . . . 4364 1 40 . . . 46 46 LEU . . . . . . 46 46 LEU . . . 0.8333 0.0524 . . . . . . . . . . 4364 1 41 . . . 47 47 TYR . . . . . . 47 47 TYR . . . 0.8094 0.0731 . . . . . . . . . . 4364 1 42 . . . 48 48 GLU . . . . . . 48 48 GLU . . . 0.796 0.0505 . . . . . . . . . . 4364 1 43 . . . 49 49 GLY . . . . . . 49 49 GLY . . . 0.8039 0.0738 . . . . . . . . . . 4364 1 44 . . . 50 50 GLU . . . . . . 50 50 GLU . . . 0.828 0.0878 . . . . . . . . . . 4364 1 45 . . . 51 51 ALA . . . . . . 51 51 ALA . . . 0.7992 0.0546 . . . . . . . . . . 4364 1 46 . . . 52 52 ASP . . . . . . 52 52 ASP . . . 0.7503 0.0653 . . . . . . . . . . 4364 1 47 . . . 54 54 MET . . . . . . 54 54 MET . . . 0.7623 0.0437 . . . . . . . . . . 4364 1 48 . . . 55 55 ILE . . . . . . 55 55 ILE . . . 0.7682 0.0557 . . . . . . . . . . 4364 1 49 . . . 56 56 SER . . . . . . 56 56 SER . . . 0.7734 0.0614 . . . . . . . . . . 4364 1 50 . . . 57 57 PHE . . . . . . 57 57 PHE . . . 0.7709 0.0699 . . . . . . . . . . 4364 1 51 . . . 58 58 ALA . . . . . . 58 58 ALA . . . 0.8413 0.0775 . . . . . . . . . . 4364 1 52 . . . 59 59 VAL . . . . . . 59 59 VAL . . . 0.7988 0.0694 . . . . . . . . . . 4364 1 53 . . . 60 60 ARG . . . . . . 60 60 ARG . . . 0.863 0.0918 . . . . . . . . . . 4364 1 54 . . . 61 61 GLU . . . . . . 61 61 GLU . . . 0.8182 0.0409 . . . . . . . . . . 4364 1 55 . . . 62 62 HIS . . . . . . 62 62 HIS . . . 0.8474 0.066 . . . . . . . . . . 4364 1 56 . . . 63 63 GLY . . . . . . 63 63 GLY . . . 0.8231 0.0412 . . . . . . . . . . 4364 1 57 . . . 64 64 ASP . . . . . . 64 64 ASP . . . 0.8852 0.0459 . . . . . . . . . . 4364 1 58 . . . 66 66 TYR . . . . . . 66 66 TYR . . . 0.7816 0.0391 . . . . . . . . . . 4364 1 59 . . . 69 69 ASP . . . . . . 69 69 ASP . . . 0.6822 0.0702 . . . . . . . . . . 4364 1 60 . . . 70 70 GLY . . . . . . 70 70 GLY . . . 0.8197 0.0479 . . . . . . . . . . 4364 1 61 . . . 72 72 GLY . . . . . . 72 72 GLY . . . 0.8538 0.0921 . . . . . . . . . . 4364 1 62 . . . 73 73 ASN . . . . . . 73 73 ASN . . . 0.8522 0.1067 . . . . . . . . . . 4364 1 63 . . . 74 74 VAL . . . . . . 74 74 VAL . . . 0.8315 0.1416 . . . . . . . . . . 4364 1 64 . . . 75 75 LEU . . . . . . 75 75 LEU . . . 0.8816 0.1025 . . . . . . . . . . 4364 1 65 . . . 76 76 ALA . . . . . . 76 76 ALA . . . 0.8412 0.0452 . . . . . . . . . . 4364 1 66 . . . 77 77 HIS . . . . . . 77 77 HIS . . . 0.9026 0.0851 . . . . . . . . . . 4364 1 67 . . . 78 78 ALA . . . . . . 78 78 ALA . . . 0.717 0.029 . . . . . . . . . . 4364 1 68 . . . 79 79 TYR . . . . . . 79 79 TYR . . . 0.796 0.068 . . . . . . . . . . 4364 1 69 . . . 80 80 ALA . . . . . . 80 80 ALA . . . 0.7975 0.0439 . . . . . . . . . . 4364 1 70 . . . 82 82 GLY . . . . . . 82 82 GLY . . . 0.8456 0.0591 . . . . . . . . . . 4364 1 71 . . . 84 84 GLY . . . . . . 84 84 GLY . . . 0.8197 0.1133 . . . . . . . . . . 4364 1 72 . . . 85 85 ILE . . . . . . 85 85 ILE . . . 0.8037 0.0506 . . . . . . . . . . 4364 1 73 . . . 86 86 ASN . . . . . . 86 86 ASN . . . 0.8053 0.0652 . . . . . . . . . . 4364 1 74 . . . 87 87 GLY . . . . . . 87 87 GLY . . . 0.8177 0.1287 . . . . . . . . . . 4364 1 75 . . . 88 88 ASP . . . . . . 88 88 ASP . . . 0.8652 0.1042 . . . . . . . . . . 4364 1 76 . . . 89 89 ALA . . . . . . 89 89 ALA . . . 0.7687 0.0384 . . . . . . . . . . 4364 1 77 . . . 90 90 HIS . . . . . . 90 90 HIS . . . 0.7334 0.0715 . . . . . . . . . . 4364 1 78 . . . 91 91 PHE . . . . . . 91 91 PHE . . . 0.8184 0.1098 . . . . . . . . . . 4364 1 79 . . . 92 92 ASP . . . . . . 92 92 ASP . . . 0.8192 0.0512 . . . . . . . . . . 4364 1 80 . . . 93 93 ASP . . . . . . 93 93 ASP . . . 0.8213 0.0657 . . . . . . . . . . 4364 1 81 . . . 94 94 ASP . . . . . . 94 94 ASP . . . 0.8502 0.0774 . . . . . . . . . . 4364 1 82 . . . 95 95 GLU . . . . . . 95 95 GLU . . . 0.7915 0.0822 . . . . . . . . . . 4364 1 83 . . . 96 96 GLN . . . . . . 96 96 GLN . . . 0.7309 0.0365 . . . . . . . . . . 4364 1 84 . . . 97 97 TRP . . . . . . 97 97 TRP . . . 0.7375 0.0502 . . . . . . . . . . 4364 1 85 . . . 98 98 THR . . . . . . 98 98 THR . . . 0.8428 0.0773 . . . . . . . . . . 4364 1 86 . . . 99 99 LYS . . . . . . 99 99 LYS . . . 0.7955 0.0721 . . . . . . . . . . 4364 1 87 . . . 100 100 ASP . . . . . . 100 100 ASP . . . 0.74 0.0867 . . . . . . . . . . 4364 1 88 . . . 102 102 THR . . . . . . 102 102 THR . . . 0.7301 0.0777 . . . . . . . . . . 4364 1 89 . . . 103 103 GLY . . . . . . 103 103 GLY . . . 0.7808 0.0594 . . . . . . . . . . 4364 1 90 . . . 104 104 THR . . . . . . 104 104 THR . . . 0.6364 0.0856 . . . . . . . . . . 4364 1 91 . . . 105 105 ASN . . . . . . 105 105 ASN . . . 0.7658 0.0717 . . . . . . . . . . 4364 1 92 . . . 106 106 LEU . . . . . . 106 106 LEU . . . 0.7736 0.0429 . . . . . . . . . . 4364 1 93 . . . 107 107 PHE . . . . . . 107 107 PHE . . . 0.8246 0.0413 . . . . . . . . . . 4364 1 94 . . . 108 108 LEU . . . . . . 108 108 LEU . . . 0.925 0.0863 . . . . . . . . . . 4364 1 95 . . . 109 109 VAL . . . . . . 109 109 VAL . . . 0.902 0.071 . . . . . . . . . . 4364 1 96 . . . 110 110 ALA . . . . . . 110 110 ALA . . . 0.7514 0.0616 . . . . . . . . . . 4364 1 97 . . . 111 111 ALA . . . . . . 111 111 ALA . . . 0.8556 0.0598 . . . . . . . . . . 4364 1 98 . . . 112 112 HIS . . . . . . 112 112 HIS . . . 0.7646 0.1612 . . . . . . . . . . 4364 1 99 . . . 113 113 GLU . . . . . . 113 113 GLU . . . 0.7993 0.0828 . . . . . . . . . . 4364 1 100 . . . 114 114 ILE . . . . . . 114 114 ILE . . . 0.8005 0.0573 . . . . . . . . . . 4364 1 101 . . . 115 115 GLY . . . . . . 115 115 GLY . . . 0.8311 0.0798 . . . . . . . . . . 4364 1 102 . . . 116 116 HIS . . . . . . 116 116 HIS . . . 0.8785 0.0727 . . . . . . . . . . 4364 1 103 . . . 118 118 LEU . . . . . . 118 118 LEU . . . 0.891 0.0759 . . . . . . . . . . 4364 1 104 . . . 120 120 LEU . . . . . . 120 120 LEU . . . 0.8687 0.0643 . . . . . . . . . . 4364 1 105 . . . 121 121 PHE . . . . . . 121 121 PHE . . . 0.723 0.0609 . . . . . . . . . . 4364 1 106 . . . 124 124 ALA . . . . . . 124 124 ALA . . . 0.8173 0.1576 . . . . . . . . . . 4364 1 107 . . . 125 125 ASN . . . . . . 125 125 ASN . . . 0.7721 0.0555 . . . . . . . . . . 4364 1 108 . . . 126 126 THR . . . . . . 126 126 THR . . . 0.8185 0.0659 . . . . . . . . . . 4364 1 109 . . . 127 127 GLU . . . . . . 127 127 GLU . . . 0.8366 0.0457 . . . . . . . . . . 4364 1 110 . . . 128 128 ALA . . . . . . 128 128 ALA . . . 0.6997 0.0425 . . . . . . . . . . 4364 1 111 . . . 129 129 LEU . . . . . . 129 129 LEU . . . 0.8179 0.0539 . . . . . . . . . . 4364 1 112 . . . 131 131 TYR . . . . . . 131 131 TYR . . . 0.891 0.0745 . . . . . . . . . . 4364 1 113 . . . 133 133 LEU . . . . . . 133 133 LEU . . . 0.6404 0.0335 . . . . . . . . . . 4364 1 114 . . . 134 134 TYR . . . . . . 134 134 TYR . . . 0.8444 0.1175 . . . . . . . . . . 4364 1 115 . . . 135 135 HIS . . . . . . 135 135 HIS . . . 0.7305 0.1102 . . . . . . . . . . 4364 1 116 . . . 137 137 LEU . . . . . . 137 137 LEU . . . 0.4032 0.0474 . . . . . . . . . . 4364 1 117 . . . 140 140 LEU . . . . . . 140 140 LEU . . . 0.7533 0.0542 . . . . . . . . . . 4364 1 118 . . . 141 141 THR . . . . . . 141 141 THR . . . 0.79 0.0395 . . . . . . . . . . 4364 1 119 . . . 142 142 ARG . . . . . . 142 142 ARG . . . 0.5428 0.073 . . . . . . . . . . 4364 1 120 . . . 143 143 PHE . . . . . . 143 143 PHE . . . 0.6103 0.0443 . . . . . . . . . . 4364 1 121 . . . 144 144 ARG . . . . . . 144 144 ARG . . . 0.6718 0.0473 . . . . . . . . . . 4364 1 122 . . . 145 145 LEU . . . . . . 145 145 LEU . . . 0.6525 0.0298 . . . . . . . . . . 4364 1 123 . . . 146 146 SER . . . . . . 146 146 SER . . . 0.833 0.049 . . . . . . . . . . 4364 1 124 . . . 147 147 GLN . . . . . . 147 147 GLN . . . 0.7586 0.0652 . . . . . . . . . . 4364 1 125 . . . 148 148 ASP . . . . . . 148 148 ASP . . . 0.7656 0.0451 . . . . . . . . . . 4364 1 126 . . . 150 150 ILE . . . . . . 150 150 ILE . . . 0.8198 0.0753 . . . . . . . . . . 4364 1 127 . . . 151 151 ASN . . . . . . 151 151 ASN . . . 0.8661 0.1043 . . . . . . . . . . 4364 1 128 . . . 152 152 GLY . . . . . . 152 152 GLY . . . 0.7903 0.0474 . . . . . . . . . . 4364 1 129 . . . 153 153 ILE . . . . . . 153 153 ILE . . . 0.8075 0.0607 . . . . . . . . . . 4364 1 130 . . . 154 154 GLN . . . . . . 154 154 GLN . . . 0.842 0.0749 . . . . . . . . . . 4364 1 131 . . . 155 155 SER . . . . . . 155 155 SER . . . 0.7915 0.0568 . . . . . . . . . . 4364 1 132 . . . 156 156 LEU . . . . . . 156 156 LEU . . . 0.7572 0.0846 . . . . . . . . . . 4364 1 133 . . . 157 157 TYR . . . . . . 157 157 TYR . . . 0.6151 0.0532 . . . . . . . . . . 4364 1 134 . . . 158 158 GLY . . . . . . 158 158 GLY . . . 0.7724 0.0386 . . . . . . . . . . 4364 1 135 . . . 162 162 ASP . . . . . . 162 162 ASP . . . 0.4402 0.022 . . . . . . . . . . 4364 1 136 . . . 163 163 SER . . . . . . 163 163 SER . . . 0.853 0.1516 . . . . . . . . . . 4364 1 137 . . . 165 165 GLU . . . . . . 165 165 GLU . . . -0.7563 -0.0504 . . . . . . . . . . 4364 1 138 . . . 166 166 THR . . . . . . 166 166 THR . . . -1.6927 -0.07 . . . . . . . . . . 4364 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_T1_relaxation_label _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_relaxation_label _Heteronucl_T1_list.Entry_ID 4364 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $conditions _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID . . 1 $sample . 4364 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 LYS N . . 1.0616 0.0531 . . . . . 4364 1 2 . 1 1 3 3 TRP N . . 0.9181 0.0427 . . . . . 4364 1 3 . 1 1 5 5 LYS N . . 0.927 0.0463 . . . . . 4364 1 4 . 1 1 6 6 THR N . . 0.8868 0.0443 . . . . . 4364 1 5 . 1 1 7 7 HIS N . . 1.0426 0.0521 . . . . . 4364 1 6 . 1 1 8 8 LEU N . . 0.9846 0.0569 . . . . . 4364 1 7 . 1 1 9 9 THR N . . 0.9196 0.0551 . . . . . 4364 1 8 . 1 1 10 10 TYR N . . 0.9886 0.0494 . . . . . 4364 1 9 . 1 1 11 11 ARG N . . 1.1068 0.0651 . . . . . 4364 1 10 . 1 1 12 12 ILE N . . 1.0231 0.0742 . . . . . 4364 1 11 . 1 1 13 13 VAL N . . 0.8646 0.0375 . . . . . 4364 1 12 . 1 1 14 14 ASN N . . 1.0416 0.0521 . . . . . 4364 1 13 . 1 1 15 15 TYR N . . 0.9137 0.0457 . . . . . 4364 1 14 . 1 1 18 18 ASP N . . 1.1082 0.0554 . . . . . 4364 1 15 . 1 1 19 19 LEU N . . 1.115 0.0751 . . . . . 4364 1 16 . 1 1 21 21 LYS N . . 1.1336 0.0306 . . . . . 4364 1 17 . 1 1 22 22 ASP N . . 1.0266 0.0513 . . . . . 4364 1 18 . 1 1 23 23 ALA N . . 1.0099 0.0505 . . . . . 4364 1 19 . 1 1 24 24 VAL N . . 1.009 0.0504 . . . . . 4364 1 20 . 1 1 25 25 ASP N . . 1.0277 0.0514 . . . . . 4364 1 21 . 1 1 26 26 SER N . . 1.0156 0.0508 . . . . . 4364 1 22 . 1 1 27 27 ALA N . . 1.0451 0.0523 . . . . . 4364 1 23 . 1 1 28 28 VAL N . . 1.0569 0.0528 . . . . . 4364 1 24 . 1 1 29 29 GLU N . . 1.0974 0.0549 . . . . . 4364 1 25 . 1 1 30 30 LYS N . . 1.0528 0.0526 . . . . . 4364 1 26 . 1 1 31 31 ALA N . . 1.0569 0.0528 . . . . . 4364 1 27 . 1 1 32 32 LEU N . . 0.9519 0.0476 . . . . . 4364 1 28 . 1 1 33 33 LYS N . . 1.0315 0.0516 . . . . . 4364 1 29 . 1 1 34 34 VAL N . . 0.9713 0.0486 . . . . . 4364 1 30 . 1 1 35 35 TRP N . . 1.0283 0.0514 . . . . . 4364 1 31 . 1 1 36 36 GLU N . . 1.0086 0.0504 . . . . . 4364 1 32 . 1 1 37 37 GLU N . . 1.0146 0.0507 . . . . . 4364 1 33 . 1 1 38 38 VAL N . . 1.022 0.0511 . . . . . 4364 1 34 . 1 1 39 39 THR N . . 1.0965 0.0548 . . . . . 4364 1 35 . 1 1 41 41 LEU N . . 1.0107 0.0393 . . . . . 4364 1 36 . 1 1 42 42 THR N . . 0.8758 0.0438 . . . . . 4364 1 37 . 1 1 43 43 PHE N . . 0.9311 0.0466 . . . . . 4364 1 38 . 1 1 44 44 SER N . . 1.0071 0.0479 . . . . . 4364 1 39 . 1 1 45 45 ARG N . . 0.9481 0.0559 . . . . . 4364 1 40 . 1 1 46 46 LEU N . . 0.8618 0.0776 . . . . . 4364 1 41 . 1 1 47 47 TYR N . . 0.8466 0.0642 . . . . . 4364 1 42 . 1 1 48 48 GLU N . . 0.9189 0.0459 . . . . . 4364 1 43 . 1 1 49 49 GLY N . . 0.9978 0.0499 . . . . . 4364 1 44 . 1 1 50 50 GLU N . . 0.992 0.0496 . . . . . 4364 1 45 . 1 1 51 51 ALA N . . 0.8739 0.0539 . . . . . 4364 1 46 . 1 1 52 52 ASP N . . 1.0807 0.0543 . . . . . 4364 1 47 . 1 1 54 54 MET N . . 0.9697 0.063 . . . . . 4364 1 48 . 1 1 55 55 ILE N . . 0.9172 0.063 . . . . . 4364 1 49 . 1 1 56 56 SER N . . 1.04 0.0526 . . . . . 4364 1 50 . 1 1 57 57 PHE N . . 0.9514 0.0711 . . . . . 4364 1 51 . 1 1 58 58 ALA N . . 1.0323 0.0516 . . . . . 4364 1 52 . 1 1 59 59 VAL N . . 1.0021 0.0501 . . . . . 4364 1 53 . 1 1 60 60 ARG N . . 0.9056 0.225 . . . . . 4364 1 54 . 1 1 61 61 GLU N . . 0.9698 0.0763 . . . . . 4364 1 55 . 1 1 62 62 HIS N . . 0.7995 0.1053 . . . . . 4364 1 56 . 1 1 63 63 GLY N . . 0.8602 0.1145 . . . . . 4364 1 57 . 1 1 64 64 ASP N . . 0.9308 0.0465 . . . . . 4364 1 58 . 1 1 66 66 TYR N . . 1.0107 0.0505 . . . . . 4364 1 59 . 1 1 69 69 ASP N . . 0.8928 0.0628 . . . . . 4364 1 60 . 1 1 70 70 GLY N . . 1.0857 0.0723 . . . . . 4364 1 61 . 1 1 72 72 GLY N . . 0.8323 0.0667 . . . . . 4364 1 62 . 1 1 73 73 ASN N . . 0.9425 0.0478 . . . . . 4364 1 63 . 1 1 74 74 VAL N . . 0.9442 0.0522 . . . . . 4364 1 64 . 1 1 75 75 LEU N . . 0.8655 0.0976 . . . . . 4364 1 65 . 1 1 76 76 ALA N . . 0.9774 0.0534 . . . . . 4364 1 66 . 1 1 77 77 HIS N . . 1.0681 0.0547 . . . . . 4364 1 67 . 1 1 78 78 ALA N . . 1.0242 0.0815 . . . . . 4364 1 68 . 1 1 79 79 TYR N . . 1.0283 0.0531 . . . . . 4364 1 69 . 1 1 80 80 ALA N . . 1.0075 0.0572 . . . . . 4364 1 70 . 1 1 82 82 GLY N . . 1.1583 0.0719 . . . . . 4364 1 71 . 1 1 84 84 GLY N . . 0.9736 0.0547 . . . . . 4364 1 72 . 1 1 85 85 ILE N . . 0.7915 0.1142 . . . . . 4364 1 73 . 1 1 86 86 ASN N . . 1.0811 0.0574 . . . . . 4364 1 74 . 1 1 87 87 GLY N . . 0.8584 0.0892 . . . . . 4364 1 75 . 1 1 88 88 ASP N . . 1.0547 0.0578 . . . . . 4364 1 76 . 1 1 89 89 ALA N . . 1.0635 0.0532 . . . . . 4364 1 77 . 1 1 90 90 HIS N . . 1.0535 0.0704 . . . . . 4364 1 78 . 1 1 91 91 PHE N . . 0.9936 0.058 . . . . . 4364 1 79 . 1 1 92 92 ASP N . . 1.102 0.0596 . . . . . 4364 1 80 . 1 1 93 93 ASP N . . 1.1159 0.0638 . . . . . 4364 1 81 . 1 1 94 94 ASP N . . 1.0944 0.0567 . . . . . 4364 1 82 . 1 1 95 95 GLU N . . 1.072 0.0558 . . . . . 4364 1 83 . 1 1 96 96 GLN N . . 1.0422 0.0341 . . . . . 4364 1 84 . 1 1 97 97 TRP N . . 0.9323 0.0356 . . . . . 4364 1 85 . 1 1 98 98 THR N . . 1.0502 0.0525 . . . . . 4364 1 86 . 1 1 99 99 LYS N . . 0.949 0.068 . . . . . 4364 1 87 . 1 1 100 100 ASP N . . 1.1041 0.0559 . . . . . 4364 1 88 . 1 1 102 102 THR N . . 1.1546 0.1252 . . . . . 4364 1 89 . 1 1 103 103 GLY N . . 1.0817 0.0571 . . . . . 4364 1 90 . 1 1 104 104 THR N . . 1.0534 0.0432 . . . . . 4364 1 91 . 1 1 105 105 ASN N . . 1.0649 0.0788 . . . . . 4364 1 92 . 1 1 106 106 LEU N . . 1.0588 0.0557 . . . . . 4364 1 93 . 1 1 107 107 PHE N . . 1.0923 0.0546 . . . . . 4364 1 94 . 1 1 108 108 LEU N . . 1.097 0.0549 . . . . . 4364 1 95 . 1 1 109 109 VAL N . . 1.052 0.0422 . . . . . 4364 1 96 . 1 1 110 110 ALA N . . 1.0552 0.0553 . . . . . 4364 1 97 . 1 1 111 111 ALA N . . 1.0834 0.0542 . . . . . 4364 1 98 . 1 1 112 112 HIS N . . 1.0614 0.0531 . . . . . 4364 1 99 . 1 1 113 113 GLU N . . 1.1172 0.1436 . . . . . 4364 1 100 . 1 1 114 114 ILE N . . 1.059 0.053 . . . . . 4364 1 101 . 1 1 115 115 GLY N . . 1.0449 0.0538 . . . . . 4364 1 102 . 1 1 116 116 HIS N . . 0.9681 0.0484 . . . . . 4364 1 103 . 1 1 118 118 LEU N . . 0.9634 0.0599 . . . . . 4364 1 104 . 1 1 120 120 LEU N . . 1.1078 0.0624 . . . . . 4364 1 105 . 1 1 121 121 PHE N . . 0.9482 0.0546 . . . . . 4364 1 106 . 1 1 124 124 ALA N . . 0.8172 0.0992 . . . . . 4364 1 107 . 1 1 125 125 ASN N . . 1.0454 0.0569 . . . . . 4364 1 108 . 1 1 126 126 THR N . . 1.082 0.0541 . . . . . 4364 1 109 . 1 1 127 127 GLU N . . 1.0688 0.0534 . . . . . 4364 1 110 . 1 1 128 128 ALA N . . 1.1018 0.0301 . . . . . 4364 1 111 . 1 1 129 129 LEU N . . 1.0216 0.0503 . . . . . 4364 1 112 . 1 1 131 131 TYR N . . 1.089 0.0568 . . . . . 4364 1 113 . 1 1 133 133 LEU N . . 0.9269 0.0463 . . . . . 4364 1 114 . 1 1 134 134 TYR N . . 1.1063 0.0575 . . . . . 4364 1 115 . 1 1 135 135 HIS N . . 1.0377 0.0519 . . . . . 4364 1 116 . 1 1 137 137 LEU N . . 0.9989 0.0499 . . . . . 4364 1 117 . 1 1 140 140 LEU N . . 0.9004 0.1007 . . . . . 4364 1 118 . 1 1 141 141 THR N . . 1.1107 0.0555 . . . . . 4364 1 119 . 1 1 142 142 ARG N . . 1.1345 0.0567 . . . . . 4364 1 120 . 1 1 143 143 PHE N . . 1.0495 0.0525 . . . . . 4364 1 121 . 1 1 144 144 ARG N . . 1.0425 0.0372 . . . . . 4364 1 122 . 1 1 145 145 LEU N . . 1.0644 0.0432 . . . . . 4364 1 123 . 1 1 146 146 SER N . . 1.0213 0.0597 . . . . . 4364 1 124 . 1 1 147 147 GLN N . . 1.0239 0.0766 . . . . . 4364 1 125 . 1 1 148 148 ASP N . . 1.0074 0.0547 . . . . . 4364 1 126 . 1 1 150 150 ILE N . . 1.0494 0.0721 . . . . . 4364 1 127 . 1 1 151 151 ASN N . . 1.0719 0.0536 . . . . . 4364 1 128 . 1 1 152 152 GLY N . . 1.0422 0.0572 . . . . . 4364 1 129 . 1 1 153 153 ILE N . . 1.0994 0.0575 . . . . . 4364 1 130 . 1 1 154 154 GLN N . . 1.1499 0.0575 . . . . . 4364 1 131 . 1 1 155 155 SER N . . 1.0439 0.0522 . . . . . 4364 1 132 . 1 1 156 156 LEU N . . 0.9564 0.0609 . . . . . 4364 1 133 . 1 1 157 157 TYR N . . 0.8074 0.0615 . . . . . 4364 1 134 . 1 1 158 158 GLY N . . 0.8671 0.0368 . . . . . 4364 1 135 . 1 1 162 162 ASP N . . 1.0266 0.0513 . . . . . 4364 1 136 . 1 1 163 163 SER N . . 1.052 0.0526 . . . . . 4364 1 137 . 1 1 165 165 GLU N . . 1.1012 0.0551 . . . . . 4364 1 138 . 1 1 166 166 THR N . . 0.8652 0.0433 . . . . . 4364 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_T2_relaxation_label _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode T2_relaxation_label _Heteronucl_T2_list.Entry_ID 4364 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $conditions _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nz _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID . . 1 $sample . 4364 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 LYS N . . 16.3 0.793 1.08 0.95 . . . . . 4364 1 2 . 1 1 3 3 TRP N . . 19.4609 0.4828 6.51 0.88 . . . . . 4364 1 3 . 1 1 5 5 LYS N . . 13.476 0.6738 . . . . . . . 4364 1 4 . 1 1 6 6 THR N . . 15.5289 0.8836 2.81 1.14 . . . . . 4364 1 5 . 1 1 7 7 HIS N . . 15.0688 0.7534 . . . . . . . 4364 1 6 . 1 1 8 8 LEU N . . 14.3508 0.8687 . . . . . . . 4364 1 7 . 1 1 9 9 THR N . . 15.7419 0.9628 2.56 1.24 . . . . . 4364 1 8 . 1 1 10 10 TYR N . . 18.839 1.2369 4.67 1.44 . . . . . 4364 1 9 . 1 1 11 11 ARG N . . 17.6406 1.0146 1.77 1.13 . . . . . 4364 1 10 . 1 1 12 12 ILE N . . 15.2226 1.3286 . . . . . . . 4364 1 11 . 1 1 13 13 VAL N . . 14.6811 0.483 2.54 0.72 . . . . . 4364 1 12 . 1 1 14 14 ASN N . . 16.4712 0.8236 1.54 1.04 . . . . . 4364 1 13 . 1 1 15 15 TYR N . . 12.738 0.9464 . . . . . . . 4364 1 14 . 1 1 18 18 ASP N . . 17.7664 0.8883 1.88 0.97 . . . . . 4364 1 15 . 1 1 19 19 LEU N . . 16.1474 0.9552 . . . . . . . 4364 1 16 . 1 1 21 21 LYS N . . 15.36 0.5046 . . . . . . . 4364 1 17 . 1 1 22 22 ASP N . . 15.8114 0.7906 . . . . . . . 4364 1 18 . 1 1 23 23 ALA N . . 17.6142 0.8807 3.14 1.17 . . . . . 4364 1 19 . 1 1 24 24 VAL N . . 16.1352 0.8068 1.67 1.04 . . . . . 4364 1 20 . 1 1 25 25 ASP N . . 17.5473 0.8774 2.81 1.14 . . . . . 4364 1 21 . 1 1 26 26 SER N . . 16.3062 0.8153 1.75 1.15 . . . . . 4364 1 22 . 1 1 27 27 ALA N . . 17.2584 0.8629 2.27 1.1 . . . . . 4364 1 23 . 1 1 28 28 VAL N . . 16.2291 0.8115 . . . . . . . 4364 1 24 . 1 1 29 29 GLU N . . 17.1287 0.8564 1.4 1.06 . . . . . 4364 1 25 . 1 1 30 30 LYS N . . 17.8074 0.8904 2.71 1.19 . . . . . 4364 1 26 . 1 1 31 31 ALA N . . 18.0625 0.9031 2.91 1.14 . . . . . 4364 1 27 . 1 1 32 32 LEU N . . 17.2115 0.8606 3.56 1.1 . . . . . 4364 1 28 . 1 1 33 33 LYS N . . 16.9985 0.8499 2.21 1.16 . . . . . 4364 1 29 . 1 1 34 34 VAL N . . 17.172 0.8586 3.25 1.13 . . . . . 4364 1 30 . 1 1 35 35 TRP N . . 15.9959 0.7998 . . . . . . . 4364 1 31 . 1 1 36 36 GLU N . . 17.9796 0.899 3.52 1.16 . . . . . 4364 1 32 . 1 1 37 37 GLU N . . 16.2368 0.8118 1.69 1.08 . . . . . 4364 1 33 . 1 1 38 38 VAL N . . 17.1764 0.8588 2.52 1.09 . . . . . 4364 1 34 . 1 1 39 39 THR N . . 15.9302 0.7965 1.78 1 . . . . . 4364 1 35 . 1 1 41 41 LEU N . . 16.3986 0.4743 2.3 0.8 . . . . . 4364 1 36 . 1 1 42 42 THR N . . 14.3796 0.719 . . . . . . . 4364 1 37 . 1 1 43 43 PHE N . . 14.2042 0.7373 . . . . . . . 4364 1 38 . 1 1 44 44 SER N . . 15.4 0.77 . . . . . . . 4364 1 39 . 1 1 45 45 ARG N . . 13.7743 0.7468 . . . . . . . 4364 1 40 . 1 1 46 46 LEU N . . 15.4375 1.0252 3.08 1.54 . . . . . 4364 1 41 . 1 1 47 47 TYR N . . 16.1874 1.1577 4.05 1.51 . . . . . 4364 1 42 . 1 1 48 48 GLU N . . 16.0665 0.8033 2.89 1.09 . . . . . 4364 1 43 . 1 1 49 49 GLY N . . 15.5148 0.7757 . . . . . . . 4364 1 44 . 1 1 50 50 GLU N . . 15.1748 0.7587 . . . . . . . 4364 1 45 . 1 1 51 51 ALA N . . 15.1006 0.8256 2.57 1.15 . . . . . 4364 1 46 . 1 1 52 52 ASP N . . 18.0135 0.9417 2.52 1.16 . . . . . 4364 1 47 . 1 1 54 54 MET N . . 16.7184 1.0905 2.82 1.33 . . . . . 4364 1 48 . 1 1 55 55 ILE N . . 17.5148 1.1662 4.36 1.53 . . . . . 4364 1 49 . 1 1 56 56 SER N . . 18.458 0.931 3.55 1.25 . . . . . 4364 1 50 . 1 1 57 57 PHE N . . 14.3663 1.0086 . . . . . . . 4364 1 51 . 1 1 58 58 ALA N . . 15.3314 0.7666 . . . . . . . 4364 1 52 . 1 1 59 59 VAL N . . 14.8817 0.7441 . . . . . . . 4364 1 53 . 1 1 60 60 ARG N . . 7.7283 1.4365 . . . . . . . 4364 1 54 . 1 1 61 61 GLU N . . 16.601 0.8822 2.7 1.36 . . . . . 4364 1 55 . 1 1 62 62 HIS N . . 15.513 1.7044 4.05 2.2 . . . . . 4364 1 56 . 1 1 63 63 GLY N . . 10.1184 1.5117 . . . . . . . 4364 1 57 . 1 1 64 64 ASP N . . 19.0319 1.1783 5.69 1.29 . . . . . 4364 1 58 . 1 1 66 66 TYR N . . 16.4177 0.8788 1.93 1.11 . . . . . 4364 1 59 . 1 1 69 69 ASP N . . 14.581 0.8241 . . . . . . . 4364 1 60 . 1 1 70 70 GLY N . . 17.4061 0.8867 1.84 1.24 . . . . . 4364 1 61 . 1 1 72 72 GLY N . . 19.1712 1.6064 7.24 1.88 . . . . . 4364 1 62 . 1 1 73 73 ASN N . . 14.9681 0.7484 . . . . . . . 4364 1 63 . 1 1 74 74 VAL N . . 15.5797 0.8872 2.04 1.12 . . . . . 4364 1 64 . 1 1 75 75 LEU N . . 13.2574 1.4161 . . . . . . . 4364 1 65 . 1 1 76 76 ALA N . . 16.054 0.7912 2.04 1.08 . . . . . 4364 1 66 . 1 1 77 77 HIS N . . 16.684 0.8279 1.37 1.06 . . . . . 4364 1 67 . 1 1 78 78 ALA N . . 15.8966 0.112 1.21 0.98 . . . . . 4364 1 68 . 1 1 79 79 TYR N . . 16.5846 0.0937 1.84 0.77 . . . . . 4364 1 69 . 1 1 80 80 ALA N . . 17.9065 1.0429 3.46 1.35 . . . . . 4364 1 70 . 1 1 82 82 GLY N . . 14.7689 0.7866 . . . . . . . 4364 1 71 . 1 1 84 84 GLY N . . 13.7372 0.9789 . . . . . . . 4364 1 72 . 1 1 85 85 ILE N . . 17.7056 1.6957 3.7 2.33 . . . . . 4364 1 73 . 1 1 86 86 ASN N . . 18.0965 0.8129 2.6 1.16 . . . . . 4364 1 74 . 1 1 87 87 GLY N . . 15.916 0.9646 3.61 1.56 . . . . . 4364 1 75 . 1 1 88 88 ASP N . . 17.3104 0.8655 2.19 1.23 . . . . . 4364 1 76 . 1 1 89 89 ALA N . . 15.3467 0.7673 . . . . . . . 4364 1 77 . 1 1 90 90 HIS N . . 14.9974 0.8966 . . . . . . . 4364 1 78 . 1 1 91 91 PHE N . . 16.4696 0.8047 2.22 1.16 . . . . . 4364 1 79 . 1 1 92 92 ASP N . . 14.0426 0.8682 . . . . . . . 4364 1 80 . 1 1 93 93 ASP N . . 14.6162 1.046 . . . . . . . 4364 1 81 . 1 1 94 94 ASP N . . 14.619 0.9375 . . . . . . . 4364 1 82 . 1 1 95 95 GLU N . . 17.2818 0.8641 1.91 1.2 . . . . . 4364 1 83 . 1 1 96 96 GLN N . . 14.523 0.3325 . . . . . . . 4364 1 84 . 1 1 97 97 TRP N . . 15.3831 0.5154 2.27 0.73 . . . . . 4364 1 85 . 1 1 98 98 THR N . . 15.463 0.7831 . . . . . . . 4364 1 86 . 1 1 99 99 LYS N . . 19.1228 1.1133 5.52 1.54 . . . . . 4364 1 87 . 1 1 100 100 ASP N . . 15.302 0.7857 . . . . . . . 4364 1 88 . 1 1 102 102 THR N . . 15.2341 0.6832 . . . . . . . 4364 1 89 . 1 1 103 103 GLY N . . 13.292 1.0949 . . . . . . . 4364 1 90 . 1 1 104 104 THR N . . 14.0963 0.4024 . . . . . . . 4364 1 91 . 1 1 105 105 ASN N . . 14.8689 1.0925 . . . . . . . 4364 1 92 . 1 1 106 106 LEU N . . 14.7484 0.9298 . . . . . . . 4364 1 93 . 1 1 107 107 PHE N . . 14.4888 0.9627 . . . . . . . 4364 1 94 . 1 1 108 108 LEU N . . 18.1032 0.9052 2.38 1.19 . . . . . 4364 1 95 . 1 1 109 109 VAL N . . 16.9283 0.0717 1.85 0.61 . . . . . 4364 1 96 . 1 1 110 110 ALA N . . 15.954 0.7937 . . . . . . . 4364 1 97 . 1 1 111 111 ALA N . . 17.3491 0.8675 1.82 1.1 . . . . . 4364 1 98 . 1 1 112 112 HIS N . . 17.8265 0.8913 2.61 1.16 . . . . . 4364 1 99 . 1 1 113 113 GLU N . . 15.3889 0.8817 . . . . . . . 4364 1 100 . 1 1 114 114 ILE N . . 16.2507 0.8785 . . . . . . . 4364 1 101 . 1 1 115 115 GLY N . . 16.0624 0.8169 . . . . . . . 4364 1 102 . 1 1 116 116 HIS N . . 17.5726 0.8786 3.69 1.14 . . . . . 4364 1 103 . 1 1 118 118 LEU N . . 14.7385 0.8589 . . . . . . . 4364 1 104 . 1 1 120 120 LEU N . . 16.2944 0.9996 0.86 0.41 . . . . . 4364 1 105 . 1 1 121 121 PHE N . . 18.086 0.9286 4.49 1.28 . . . . . 4364 1 106 . 1 1 124 124 ALA N . . 15.8098 1.9397 . . . . . . . 4364 1 107 . 1 1 125 125 ASN N . . 15.5086 0.9674 . . . . . . . 4364 1 108 . 1 1 126 126 THR N . . 15.9968 0.7998 0.82 0.48 . . . . . 4364 1 109 . 1 1 127 127 GLU N . . 15.4269 0.7713 . . . . . . . 4364 1 110 . 1 1 128 128 ALA N . . 10.599 0.4012 . . . . . . . 4364 1 111 . 1 1 129 129 LEU N . . 16.889 1.4216 2.24 1.49 . . . . . 4364 1 112 . 1 1 131 131 TYR N . . 15.131 0.7682 . . . . . . . 4364 1 113 . 1 1 133 133 LEU N . . 15.781 0.8374 3.02 1.11 . . . . . 4364 1 114 . 1 1 134 134 TYR N . . 14.957 0.8171 . . . . . . . 4364 1 115 . 1 1 135 135 HIS N . . 16.3398 0.8807 . . . . . . . 4364 1 116 . 1 1 137 137 LEU N . . 11.5784 0.5638 . . . . . . . 4364 1 117 . 1 1 140 140 LEU N . . 13.4953 1.0967 . . . . . . . 4364 1 118 . 1 1 141 141 THR N . . 15.017 0.7509 . . . . . . . 4364 1 119 . 1 1 142 142 ARG N . . 14.461 0.7148 . . . . . . . 4364 1 120 . 1 1 143 143 PHE N . . 13.906 0.7334 . . . . . . . 4364 1 121 . 1 1 144 144 ARG N . . 16.1747 0.5042 1.73 0.75 . . . . . 4364 1 122 . 1 1 145 145 LEU N . . 14.0473 0.4024 . . . . . . . 4364 1 123 . 1 1 146 146 SER N . . 16.3263 0.097 1.68 0.84 . . . . . 4364 1 124 . 1 1 147 147 GLN N . . 17.4016 1.2957 2.72 1.63 . . . . . 4364 1 125 . 1 1 148 148 ASP N . . 16.3162 0.8183 1.87 1.09 . . . . . 4364 1 126 . 1 1 150 150 ILE N . . 15.6162 1.13 . . . . . . . 4364 1 127 . 1 1 151 151 ASN N . . 16.1085 0.8054 . . . . . . . 4364 1 128 . 1 1 152 152 GLY N . . 15.196 0.6172 . . . . . . . 4364 1 129 . 1 1 153 153 ILE N . . 15.4441 0.8952 . . . . . . . 4364 1 130 . 1 1 154 154 GLN N . . 14.1547 0.8836 . . . . . . . 4364 1 131 . 1 1 155 155 SER N . . 17.054 0.8527 2.09 1.11 . . . . . 4364 1 132 . 1 1 156 156 LEU N . . 15.193 0.9714 . . . . . . . 4364 1 133 . 1 1 157 157 TYR N . . 18.933 0.8594 7.88 1.31 . . . . . 4364 1 134 . 1 1 158 158 GLY N . . 15.3127 0.58 2.76 0.78 . . . . . 4364 1 135 . 1 1 162 162 ASP N . . 9.6111 0.4806 . . . . . . . 4364 1 136 . 1 1 163 163 SER N . . 17.0026 0.8501 1.92 1.05 . . . . . 4364 1 137 . 1 1 165 165 GLU N . . 2.7786 0.1389 . . . . . . . 4364 1 138 . 1 1 166 166 THR N . . 1.6672 0.2128 . . . . . . . 4364 1 stop_ save_ ###################### # Order parameters # ###################### save_S2_parameters_label _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode S2_parameters_label _Order_parameter_list.Entry_ID 4364 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $conditions _Order_parameter_list.Tau_e_val_units ps _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID . . 1 $sample . 4364 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 2 2 LYS N . . 0.911 0.043 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 2 . 1 1 3 3 TRP N . . 0.774 0.044 12.5 13.7 . . . . . . . . . . . . . . . . . . . . . 4364 1 3 . 1 1 5 5 LYS N . . 0.78 0.029 34.7 10.6 . . . . . . . . . . . . . . . . . . . . . 4364 1 4 . 1 1 6 6 THR N . . 0.761 0.04 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 5 . 1 1 7 7 HIS N . . 0.898 0.032 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 6 . 1 1 8 8 LEU N . . 0.851 0.037 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 7 . 1 1 9 9 THR N . . 0.789 0.044 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 8 . 1 1 10 10 TYR N . . 0.848 0.043 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 9 . 1 1 11 11 ARG N . . 0.949 0.047 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 10 . 1 1 12 12 ILE N . . 0.89 0.048 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 11 . 1 1 13 13 VAL N . . 0.725 0.032 12.2 6.7 . . . . . . . . . . . . . . . . . . . . . 4364 1 12 . 1 1 14 14 ASN N . . 0.893 0.043 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 13 . 1 1 15 15 TYR N . . 0.777 0.031 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 14 . 1 1 18 18 ASP N . . 0.95 0.033 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 15 . 1 1 19 19 LEU N . . 0.962 0.038 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 16 . 1 1 21 21 LYS N . . 0.949 0.019 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 17 . 1 1 22 22 ASP N . . 0.911 0.031 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 18 . 1 1 23 23 ALA N . . 0.866 0.044 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 19 . 1 1 24 24 VAL N . . 0.865 0.044 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 20 . 1 1 25 25 ASP N . . 0.881 0.045 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 21 . 1 1 26 26 SER N . . 0.871 0.045 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 22 . 1 1 27 27 ALA N . . 0.896 0.045 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 23 . 1 1 28 28 VAL N . . 0.936 0.032 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 24 . 1 1 29 29 GLU N . . 0.941 0.044 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 25 . 1 1 30 30 LYS N . . 0.903 0.044 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 26 . 1 1 31 31 ALA N . . 0.906 0.043 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 27 . 1 1 32 32 LEU N . . 0.816 0.039 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 28 . 1 1 33 33 LYS N . . 0.885 0.045 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 29 . 1 1 34 34 VAL N . . 0.833 0.043 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 30 . 1 1 35 35 TRP N . . 0.916 0.034 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 31 . 1 1 36 36 GLU N . . 0.865 0.043 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 32 . 1 1 37 37 GLU N . . 0.87 0.044 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 33 . 1 1 38 38 VAL N . . 0.877 0.042 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 34 . 1 1 39 39 THR N . . 0.94 0.044 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 35 . 1 1 41 41 LEU N . . 0.842 0.039 32.8 24 . . . . . . . . . . . . . . . . . . . . . 4364 1 36 . 1 1 42 42 THR N . . 0.798 0.028 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 37 . 1 1 43 43 PHE N . . 0.822 0.029 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 38 . 1 1 44 44 SER N . . 0.889 0.029 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 39 . 1 1 45 45 ARG N . . 0.819 0.031 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 40 . 1 1 46 46 LEU N . . 0.739 0.066 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 41 . 1 1 47 47 TYR N . . 0.726 0.056 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 42 . 1 1 48 48 GLU N . . 0.788 0.04 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 43 . 1 1 49 49 GLY N . . 0.889 0.031 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 44 . 1 1 50 50 GLU N . . 0.877 0.032 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 45 . 1 1 51 51 ALA N . . 0.75 0.048 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 46 . 1 1 52 52 ASP N . . 0.927 0.043 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 47 . 1 1 54 54 MET N . . 0.832 0.052 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 48 . 1 1 55 55 ILE N . . 0.787 0.054 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 49 . 1 1 56 56 SER N . . 0.892 0.044 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 50 . 1 1 57 57 PHE N . . 0.838 0.043 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 51 . 1 1 58 58 ALA N . . 0.901 0.034 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 52 . 1 1 59 59 VAL N . . 0.874 0.031 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 53 . 1 1 60 60 ARG N . . 0.514 0.079 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 54 . 1 1 61 61 GLU N . . 0.832 0.065 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 55 . 1 1 62 62 HIS N . . 0.686 0.09 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 56 . 1 1 63 63 GLY N . . 0.666 0.065 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 57 . 1 1 64 64 ASP N . . 0.798 0.038 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 58 . 1 1 66 66 TYR N . . 0.867 0.043 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 59 . 1 1 69 69 ASP N . . 0.811 0.037 25.9 18.3 . . . . . . . . . . . . . . . . . . . . . 4364 1 60 . 1 1 70 70 GLY N . . 0.931 0.055 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 61 . 1 1 72 72 GLY N . . 0.714 0.059 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 62 . 1 1 73 73 ASN N . . 0.848 0.031 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 63 . 1 1 74 74 VAL N . . 0.81 0.044 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 64 . 1 1 75 75 LEU N . . 0.767 0.061 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 65 . 1 1 76 76 ALA N . . 0.838 0.046 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 66 . 1 1 77 77 HIS N . . 0.916 0.047 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 67 . 1 1 78 78 ALA N . . 0.8784 0.0647 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 68 . 1 1 79 79 TYR N . . 0.8819 0.0459 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 69 . 1 1 80 80 ALA N . . 0.864 0.053 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 70 . 1 1 82 82 GLY N . . 0.924 0.037 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 71 . 1 1 84 84 GLY N . . 0.83 0.037 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 72 . 1 1 85 85 ILE N . . 0.838 0.092 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 73 . 1 1 86 86 ASN N . . 0.927 0.046 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 74 . 1 1 87 87 GLY N . . 0.736 0.076 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 75 . 1 1 88 88 ASP N . . 0.905 0.05 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 76 . 1 1 89 89 ALA N . . 0.915 0.032 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 77 . 1 1 90 90 HIS N . . 0.9 0.041 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 78 . 1 1 91 91 PHE N . . 0.852 0.05 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 79 . 1 1 92 92 ASP N . . 0.893 0.038 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 80 . 1 1 93 93 ASP N . . 0.921 0.042 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 81 . 1 1 94 94 ASP N . . 0.911 0.037 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 82 . 1 1 95 95 GLU N . . 0.919 0.049 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 83 . 1 1 96 96 GLN N . . 0.869 0.017 31.7 13.6 . . . . . . . . . . . . . . . . . . . . . 4364 1 84 . 1 1 97 97 TRP N . . 0.783 0.033 15.6 10.7 . . . . . . . . . . . . . . . . . . . . . 4364 1 85 . 1 1 98 98 THR N . . 0.912 0.033 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 86 . 1 1 99 99 LYS N . . 0.814 0.057 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 87 . 1 1 100 100 ASP N . . 0.931 0.032 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 88 . 1 1 102 102 THR N . . 0.921 0.039 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 89 . 1 1 103 103 GLY N . . 0.88 0.04 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 90 . 1 1 104 104 THR N . . 0.847 0.019 58.8 35.5 . . . . . . . . . . . . . . . . . . . . . 4364 1 91 . 1 1 105 105 ASN N . . 0.901 0.046 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 92 . 1 1 106 106 LEU N . . 0.897 0.037 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 93 . 1 1 107 107 PHE N . . 0.909 0.036 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 94 . 1 1 108 108 LEU N . . 0.941 0.044 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 95 . 1 1 109 109 VAL N . . 0.9022 0.0365 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 96 . 1 1 110 110 ALA N . . 0.93 0.032 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 97 . 1 1 111 111 ALA N . . 0.929 0.044 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 98 . 1 1 112 112 HIS N . . 0.91 0.045 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 99 . 1 1 113 113 GLU N . . 0.926 0.045 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 100 . 1 1 114 114 ILE N . . 0.936 0.035 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 101 . 1 1 115 115 GLY N . . 0.927 0.032 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 102 . 1 1 116 116 HIS N . . 0.83 0.041 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 103 . 1 1 118 118 LEU N . . 0.854 0.035 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 104 . 1 1 120 120 LEU N . . 0.95 0.046 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 105 . 1 1 121 121 PHE N . . 0.813 0.048 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 106 . 1 1 124 124 ALA N . . 0.787 0.069 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 107 . 1 1 125 125 ASN N . . 0.91 0.037 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 108 . 1 1 126 126 THR N . . 0.928 0.043 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 109 . 1 1 127 127 GLU N . . 0.92 0.033 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 110 . 1 1 128 128 ALA N . . 0.6 0.025 1968 584.2 . . . . . . . . . . . . . . . . . . . . . 4364 1 111 . 1 1 129 129 LEU N . . 0.876 0.043 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 112 . 1 1 131 131 TYR N . . 0.919 0.034 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 113 . 1 1 133 133 LEU N . . 0.761 0.042 29.6 12.5 . . . . . . . . . . . . . . . . . . . . . 4364 1 114 . 1 1 134 134 TYR N . . 0.922 0.034 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 115 . 1 1 135 135 HIS N . . 0.926 0.033 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 116 . 1 1 137 137 LEU N . . 0.679 0.042 573.4 200.6 . . . . . . . . . . . . . . . . . . . . . 4364 1 117 . 1 1 140 140 LEU N . . 0.795 0.053 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 118 . 1 1 141 141 THR N . . 0.924 0.034 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 119 . 1 1 142 142 ARG N . . 0.856 0.042 494.4 312.1 . . . . . . . . . . . . . . . . . . . . . 4364 1 120 . 1 1 143 143 PHE N . . 0.842 0.033 60.6 58.2 . . . . . . . . . . . . . . . . . . . . . 4364 1 121 . 1 1 144 144 ARG N . . 0.862 0.033 48.8 22.7 . . . . . . . . . . . . . . . . . . . . . 4364 1 122 . 1 1 145 145 LEU N . . 0.85 0.02 51.1 32.8 . . . . . . . . . . . . . . . . . . . . . 4364 1 123 . 1 1 146 146 SER N . . 0.8759 0.0515 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 124 . 1 1 147 147 GLN N . . 0.878 0.064 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 125 . 1 1 148 148 ASP N . . 0.864 0.047 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 126 . 1 1 150 150 ILE N . . 0.916 0.043 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 127 . 1 1 151 151 ASN N . . 0.94 0.031 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 128 . 1 1 152 152 GLY N . . 0.904 0.03 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 129 . 1 1 153 153 ILE N . . 0.934 0.035 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 130 . 1 1 154 154 GLN N . . 0.921 0.034 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 131 . 1 1 155 155 SER N . . 0.895 0.046 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 132 . 1 1 156 156 LEU N . . 0.86 0.039 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 133 . 1 1 157 157 TYR N . . 0.659 0.058 20.4 13.3 . . . . . . . . . . . . . . . . . . . . . 4364 1 134 . 1 1 158 158 GLY N . . 0.734 0.03 7.2 4.9 . . . . . . . . . . . . . . . . . . . . . 4364 1 135 . 1 1 162 162 ASP N . . 0.547 0.031 987.7 97.5 . . . . . . . . . . . . . . . . . . . . . 4364 1 136 . 1 1 163 163 SER N . . 0.902 0.045 . . . . . . . . . . . . . . . . . . . . . . . 4364 1 137 . 1 1 165 165 GLU N . . 0.1 0.012 651.1 20.4 . . . . . . . . . . . . . . . . . . . . . 4364 1 138 . 1 1 166 166 THR N . . 0.044 0.015 424.7 19.1 . . . . . . . . . . . . . . . . . . . . . 4364 1 stop_ save_