data_5386 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5386 _Entry.Title ; 1H, 13C, 15N Chemical Shift Assignments of cNTnC and cTnI(147-163) in the cNTnC-cTnI(147-163)-Bepridil Ternary complex ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2002-06-05 _Entry.Accession_date 2002-06-06 _Entry.Last_release_date 2003-02-25 _Entry.Original_release_date 2003-02-25 _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 Xu Wang . . . 5386 2 Monica Li . X. . 5386 3 Brian Sykes . D. . 5386 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5386 coupling_constants 1 5386 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 636 5386 '13C chemical shifts' 281 5386 '15N chemical shifts' 90 5386 'coupling constants' 33 5386 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 . . 2003-02-25 2002-06-05 original author . 5386 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5386 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22172844 _Citation.DOI . _Citation.PubMed_ID 12060657 _Citation.Full_citation . _Citation.Title ; Structure of the Regulatory N-domain of Human Cardiac Troponin C in Complex with Human Cardiac Troponin I147-163 and Bepridil ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 277 _Citation.Journal_issue 34 _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 31124 _Citation.Page_last 31133 _Citation.Year 2002 _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 Xu Wang . . . 5386 1 2 Monica Li . X. . 5386 1 3 Brian Sykes . D. . 5386 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID muscle 5386 1 'cardiac troponin C-drug interaction' 5386 1 bepridil 5386 1 'cardiac troponin I-drug interaction' 5386 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cNTnC-cTnI(147-162)-Bepridil_Ternary_Complex _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cNTnC-cTnI(147-162)-Bepridil_Ternary_Complex _Assembly.Entry_ID 5386 _Assembly.ID 1 _Assembly.Name 'cNTnC-cTnI(147-162)-Bepridil Ternary Complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _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 5386 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 'cTnC Regulatory Domain' 1 $cNTnC . . . native . . . . . 5386 1 2 'cTnI Switch Peptide' 2 $cTnI . . . native . . . . . 5386 1 3 Bepridil 3 $BEP . . . native . . . . . 5386 1 4 'Calcium ion' 4 $CA . . . native . . . . . 5386 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 ASP 65 65 OD1 . 4 . 4 CA 1 1 CA . . . . . . . . . . 5386 1 2 coordination single . 1 . 1 ASP 67 67 OD1 . 4 . 4 CA 1 1 CA . . . . . . . . . . 5386 1 3 coordination single . 1 . 1 SER 69 69 OG . 4 . 4 CA 1 1 CA . . . . . . . . . . 5386 1 4 coordination single . 1 . 1 THR 71 71 OG1 . 4 . 4 CA 1 1 CA . . . . . . . . . . 5386 1 5 coordination single . 1 . 1 GLU 76 76 OE1 . 4 . 4 CA 1 1 CA . . . . . . . . . . 5386 1 6 coordination single . 1 . 1 GLU 76 76 OE2 . 4 . 4 CA 1 1 CA . . . . . . . . . . 5386 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1LXF . . . . . . 5386 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cNTnC-cTnI(147-162)-Bepridil Ternary Complex' system 5386 1 'cNTnC-cTnI(147-162)-Bepridil Ternary Complex' abbreviation 5386 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; cTnC regulatory domain and cTnI help regulate muscle contraction by binding Ca2+. Bepridil is a Ca sensitizer. ; 5386 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cNTnC _Entity.Sf_category entity _Entity.Sf_framecode cNTnC _Entity.Entry_ID 5386 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'human cardiac troponin C, regulatory domain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDDIYKAAVEQLTEEQKNEF KAAFDIFVLGAEDGCISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRCMKDDS ; _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 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10062 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . REF XP_001085656 . 'PREDICTED: similar to troponin C, cardiac/slow skeletal [Macaca mulatta]' . . . . . 100.00 165 100.00 100.00 3.41e-44 . . . . 5386 1 . . SWISS-PROT P05936 . 'Troponin C, slow skeletal and cardiac muscles (TN-C)' . . . . . 100.00 161 98.88 100.00 1.00e-43 . . . . 5386 1 . . PIR S07450 . 'troponin C - quail' . . . . . 100.00 161 98.88 100.00 1.00e-43 . . . . 5386 1 . . PRF 1403394A . 'slow/cardiac troponin C' . . . . . 100.00 161 98.88 100.00 1.00e-43 . . . . 5386 1 . . GenBank ABP63533 . 'troponin C slow type [Ailuropoda melanoleuca]' . . . . . 100.00 161 100.00 100.00 5.39e-44 . . . . 5386 1 . . GenBank EDL88960 . 'troponin C type 1 (slow) [Rattus norvegicus]' . . . . . 100.00 150 100.00 100.00 5.30e-44 . . . . 5386 1 . . PDB 1MXL . 'Structure Of Cardiac Troponin C-Troponin I Complex' . . . . . 100.00 89 100.00 100.00 8.05e-44 . . . . 5386 1 . . PDB 1SPY . 'Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Free State, Nmr, 40 Structures' . . . . . 100.00 89 100.00 100.00 8.05e-44 . . . . 5386 1 . . PDB 1AP4 . 'Regulatory Domain Of Human Cardiac Troponin C In The Calcium-Saturated State, Nmr, 40 Structures' . . . . . 100.00 89 100.00 100.00 8.05e-44 . . . . 5386 1 . . PDB 1LXF . 'Structure Of The Regulatory NDomain Of Human Cardiac TroponinC In Complex With Human Cardiac Troponin-I(147-163) And Bepridil' . . . . . 100.00 89 100.00 100.00 8.05e-44 . . . . 5386 1 . . BMRB 862 . 'troponin C' . . . . . 98.88 160 100.00 100.00 2.02e-43 . . . . 5386 1 . . BMRB 934 . 'troponin C' . . . . . 98.88 160 100.00 100.00 2.02e-43 . . . . 5386 1 . . BMRB 4824 . 'Troponin C' . . . . . 100.00 93 100.00 100.00 8.60e-44 . . . . 5386 1 . . BMRB 846 . 'troponin C' . . . . . 98.88 160 100.00 100.00 2.02e-43 . . . . 5386 1 . . BMRB 4822 . 'Troponin C' . . . . . 100.00 93 100.00 100.00 8.60e-44 . . . . 5386 1 . . BMRB 4823 . 'Troponin C' . . . . . 100.00 93 100.00 100.00 8.60e-44 . . . . 5386 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'human cardiac troponin C, regulatory domain' common 5386 1 cNTnC abbreviation 5386 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 . MET . 5386 1 2 . ASP . 5386 1 3 . ASP . 5386 1 4 . ILE . 5386 1 5 . TYR . 5386 1 6 . LYS . 5386 1 7 . ALA . 5386 1 8 . ALA . 5386 1 9 . VAL . 5386 1 10 . GLU . 5386 1 11 . GLN . 5386 1 12 . LEU . 5386 1 13 . THR . 5386 1 14 . GLU . 5386 1 15 . GLU . 5386 1 16 . GLN . 5386 1 17 . LYS . 5386 1 18 . ASN . 5386 1 19 . GLU . 5386 1 20 . PHE . 5386 1 21 . LYS . 5386 1 22 . ALA . 5386 1 23 . ALA . 5386 1 24 . PHE . 5386 1 25 . ASP . 5386 1 26 . ILE . 5386 1 27 . PHE . 5386 1 28 . VAL . 5386 1 29 . LEU . 5386 1 30 . GLY . 5386 1 31 . ALA . 5386 1 32 . GLU . 5386 1 33 . ASP . 5386 1 34 . GLY . 5386 1 35 . CYS . 5386 1 36 . ILE . 5386 1 37 . SER . 5386 1 38 . THR . 5386 1 39 . LYS . 5386 1 40 . GLU . 5386 1 41 . LEU . 5386 1 42 . GLY . 5386 1 43 . LYS . 5386 1 44 . VAL . 5386 1 45 . MET . 5386 1 46 . ARG . 5386 1 47 . MET . 5386 1 48 . LEU . 5386 1 49 . GLY . 5386 1 50 . GLN . 5386 1 51 . ASN . 5386 1 52 . PRO . 5386 1 53 . THR . 5386 1 54 . PRO . 5386 1 55 . GLU . 5386 1 56 . GLU . 5386 1 57 . LEU . 5386 1 58 . GLN . 5386 1 59 . GLU . 5386 1 60 . MET . 5386 1 61 . ILE . 5386 1 62 . ASP . 5386 1 63 . GLU . 5386 1 64 . VAL . 5386 1 65 . ASP . 5386 1 66 . GLU . 5386 1 67 . ASP . 5386 1 68 . GLY . 5386 1 69 . SER . 5386 1 70 . GLY . 5386 1 71 . THR . 5386 1 72 . VAL . 5386 1 73 . ASP . 5386 1 74 . PHE . 5386 1 75 . ASP . 5386 1 76 . GLU . 5386 1 77 . PHE . 5386 1 78 . LEU . 5386 1 79 . VAL . 5386 1 80 . MET . 5386 1 81 . MET . 5386 1 82 . VAL . 5386 1 83 . ARG . 5386 1 84 . CYS . 5386 1 85 . MET . 5386 1 86 . LYS . 5386 1 87 . ASP . 5386 1 88 . ASP . 5386 1 89 . SER . 5386 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5386 1 . ASP 2 2 5386 1 . ASP 3 3 5386 1 . ILE 4 4 5386 1 . TYR 5 5 5386 1 . LYS 6 6 5386 1 . ALA 7 7 5386 1 . ALA 8 8 5386 1 . VAL 9 9 5386 1 . GLU 10 10 5386 1 . GLN 11 11 5386 1 . LEU 12 12 5386 1 . THR 13 13 5386 1 . GLU 14 14 5386 1 . GLU 15 15 5386 1 . GLN 16 16 5386 1 . LYS 17 17 5386 1 . ASN 18 18 5386 1 . GLU 19 19 5386 1 . PHE 20 20 5386 1 . LYS 21 21 5386 1 . ALA 22 22 5386 1 . ALA 23 23 5386 1 . PHE 24 24 5386 1 . ASP 25 25 5386 1 . ILE 26 26 5386 1 . PHE 27 27 5386 1 . VAL 28 28 5386 1 . LEU 29 29 5386 1 . GLY 30 30 5386 1 . ALA 31 31 5386 1 . GLU 32 32 5386 1 . ASP 33 33 5386 1 . GLY 34 34 5386 1 . CYS 35 35 5386 1 . ILE 36 36 5386 1 . SER 37 37 5386 1 . THR 38 38 5386 1 . LYS 39 39 5386 1 . GLU 40 40 5386 1 . LEU 41 41 5386 1 . GLY 42 42 5386 1 . LYS 43 43 5386 1 . VAL 44 44 5386 1 . MET 45 45 5386 1 . ARG 46 46 5386 1 . MET 47 47 5386 1 . LEU 48 48 5386 1 . GLY 49 49 5386 1 . GLN 50 50 5386 1 . ASN 51 51 5386 1 . PRO 52 52 5386 1 . THR 53 53 5386 1 . PRO 54 54 5386 1 . GLU 55 55 5386 1 . GLU 56 56 5386 1 . LEU 57 57 5386 1 . GLN 58 58 5386 1 . GLU 59 59 5386 1 . MET 60 60 5386 1 . ILE 61 61 5386 1 . ASP 62 62 5386 1 . GLU 63 63 5386 1 . VAL 64 64 5386 1 . ASP 65 65 5386 1 . GLU 66 66 5386 1 . ASP 67 67 5386 1 . GLY 68 68 5386 1 . SER 69 69 5386 1 . GLY 70 70 5386 1 . THR 71 71 5386 1 . VAL 72 72 5386 1 . ASP 73 73 5386 1 . PHE 74 74 5386 1 . ASP 75 75 5386 1 . GLU 76 76 5386 1 . PHE 77 77 5386 1 . LEU 78 78 5386 1 . VAL 79 79 5386 1 . MET 80 80 5386 1 . MET 81 81 5386 1 . VAL 82 82 5386 1 . ARG 83 83 5386 1 . CYS 84 84 5386 1 . MET 85 85 5386 1 . LYS 86 86 5386 1 . ASP 87 87 5386 1 . ASP 88 88 5386 1 . SER 89 89 5386 1 stop_ save_ save_cTnI _Entity.Sf_category entity _Entity.Sf_framecode cTnI _Entity.Entry_ID 5386 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'human cardiac troponin I, residues 147 to 163' _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 RISADAMMQALLGARAK _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1803 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . SWISS-PROT P19429 . 'Troponin I, cardiac muscle (Cardiac troponin I)' . . . . . 100.00 210 100.00 100.00 2.40e+00 . . . . 5386 2 . . SWISS-PROT P08057 . 'Troponin I, cardiac muscle (Cardiac troponin I)' . . . . . 100.00 212 100.00 100.00 2.36e+00 . . . . 5386 2 . . REF XP_001134934 . 'PREDICTED: similar to Troponin I, cardiac muscle (Cardiac troponin I), partial [Pan troglodytes]' . . . . . 100.00 215 100.00 100.00 2.44e+00 . . . . 5386 2 . . REF XP_001086032 . 'PREDICTED: troponin I type 3 (cardiac) isoform 2 [Macaca mulatta]' . . . . . 100.00 185 100.00 100.00 2.52e+00 . . . . 5386 2 . . REF XP_001085820 . 'PREDICTED: troponin I type 3 (cardiac) isoform 1 [Macaca mulatta]' . . . . . 100.00 210 100.00 100.00 2.44e+00 . . . . 5386 2 . . REF NP_001092069 . 'troponin I type 3 (cardiac) [Sus scrofa]' . . . . . 100.00 211 100.00 100.00 2.46e+00 . . . . 5386 2 . . REF NP_000354 . 'troponin I, cardiac [Homo sapiens]' . . . . . 100.00 210 100.00 100.00 2.40e+00 . . . . 5386 2 . . PRF 1616225A . 'troponin I' . . . . . 100.00 210 100.00 100.00 2.30e+00 . . . . 5386 2 . . GenBank AAH99631 . 'Troponin I type 3 (cardiac) [Homo sapiens]' . . . . . 100.00 210 100.00 100.00 2.40e+00 . . . . 5386 2 . . GenBank AAH96167 . 'Troponin I type 3 (cardiac) [Homo sapiens]' . . . . . 100.00 210 100.00 100.00 2.40e+00 . . . . 5386 2 . . GenBank AAH96166 . 'Troponin I type 3 (cardiac) [Homo sapiens]' . . . . . 100.00 210 100.00 100.00 2.40e+00 . . . . 5386 2 . . GenBank AAH96165 . 'Troponin I type 3 (cardiac) [Homo sapiens]' . . . . . 100.00 210 100.00 100.00 2.40e+00 . . . . 5386 2 . . GenBank AAA16157 . 'cardiac troponin I' . . . . . 100.00 210 100.00 100.00 2.40e+00 . . . . 5386 2 . . EMBL CAH92121 . 'hypothetical protein [Pongo abelii]' . . . . . 100.00 210 100.00 100.00 2.21e+00 . . . . 5386 2 . . EMBL CAH57016 . 'cardiac troponin I [Bos taurus]' . . . . . 100.00 212 100.00 100.00 2.36e+00 . . . . 5386 2 . . EMBL CAG46782 . 'TNNI3 [Homo sapiens]' . . . . . 100.00 210 100.00 100.00 2.40e+00 . . . . 5386 2 . . EMBL CAA62301 . 'cardiac troponin I [Homo sapiens]' . . . . . 100.00 210 100.00 100.00 2.40e+00 . . . . 5386 2 . . EMBL CAA38102 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 210 100.00 100.00 2.30e+00 . . . . 5386 2 . . DBJ BAD97171 . 'troponin I, cardiac variant [Homo sapiens]' . . . . . 100.00 210 100.00 100.00 2.40e+00 . . . . 5386 2 . . PDB 1MXL . 'Structure Of Cardiac Troponin C-Troponin I Complex' . . . . . 100.00 17 100.00 100.00 4.60e+00 . . . . 5386 2 . . PDB 1LXF . 'Structure Of The Regulatory NDomain Of Human Cardiac TroponinC In Complex With Human Cardiac Troponin-I(147-163) And Bepridil' . . . . . 100.00 17 100.00 100.00 4.60e+00 . . . . 5386 2 . . PDB 1J1E . 'Crystal Structure Of The 52kda Domain Of Human Cardiac Troponin In The Ca2+ Saturated Form' . . . . . 100.00 180 100.00 100.00 2.06e+00 . . . . 5386 2 . . BMRB 4824 . 'TnI peptide' . . . . . 100.00 26 100.00 100.00 4.09e+00 . . . . 5386 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'human cardiac troponin I, residues 147 to 163' common 5386 2 cTnI abbreviation 5386 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 147 ARG . 5386 2 2 148 ILE . 5386 2 3 149 SER . 5386 2 4 150 ALA . 5386 2 5 151 ASP . 5386 2 6 152 ALA . 5386 2 7 153 MET . 5386 2 8 154 MET . 5386 2 9 155 GLN . 5386 2 10 156 ALA . 5386 2 11 157 LEU . 5386 2 12 158 LEU . 5386 2 13 159 GLY . 5386 2 14 160 ALA . 5386 2 15 161 ARG . 5386 2 16 162 ALA . 5386 2 17 163 LYS . 5386 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ARG 1 1 5386 2 . ILE 2 2 5386 2 . SER 3 3 5386 2 . ALA 4 4 5386 2 . ASP 5 5 5386 2 . ALA 6 6 5386 2 . MET 7 7 5386 2 . MET 8 8 5386 2 . GLN 9 9 5386 2 . ALA 10 10 5386 2 . LEU 11 11 5386 2 . LEU 12 12 5386 2 . GLY 13 13 5386 2 . ALA 14 14 5386 2 . ARG 15 15 5386 2 . ALA 16 16 5386 2 . LYS 17 17 5386 2 stop_ save_ save_BEP _Entity.Sf_category entity _Entity.Sf_framecode BEP _Entity.Entry_ID 5386 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name BEP _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 BEP _Entity.Nonpolymer_comp_label $chem_comp_BEP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 . BEP . 5386 3 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 5386 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name CA _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _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 . CA . 5386 4 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 5386 _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 $cNTnC . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . heart muscle . . . . . . . . . . . TNNC . . . . 5386 1 2 2 $cTnI . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . heart muscle . . . . . . . . . . . TNNI3 . . . . 5386 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 5386 _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 $cNTnC . 'recombinant technology' 'Escherichia coli' 'E. Coli' . . Escherichia coli BL21 . . . . . . . . . . . . plasmid . . pET-3 . . . . . . 5386 1 2 2 $cTnI . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5386 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BEP _Chem_comp.Entry_ID 5386 _Chem_comp.ID BEP _Chem_comp.Provenance . _Chem_comp.Name '1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code BEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-01-24 _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 BEP _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 BEPRIDIL _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C24 H34 N2 O' _Chem_comp.Formula_weight 366.540 _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 1DTL _Chem_comp.Processing_site PDBJ _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 Thu Jun 9 15:48:27 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 O(CC(C)C)CC(N1CCCC1)CN(c2ccccc2)Cc3ccccc3 SMILES ACDLabs 10.04 5386 BEP CC(C)COC[C@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3 SMILES_CANONICAL CACTVS 3.341 5386 BEP CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3 SMILES CACTVS 3.341 5386 BEP CC(C)COC[C@H](C[N@@](Cc1ccccc1)c2ccccc2)N3CCCC3 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5386 BEP CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3 SMILES 'OpenEye OEToolkits' 1.5.0 5386 BEP InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m0/s1 InChI InChI 1.03 5386 BEP UIEATEWHFDRYRU-DEOSSOPVSA-N InChIKey InChI 1.03 5386 BEP 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 N-benzyl-N-[(2S)-3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]aniline 'SYSTEMATIC NAME' ACDLabs 10.04 5386 BEP N-[(2S)-3-(2-methylpropoxy)-2-pyrrolidin-1-yl-propyl]-N-(phenylmethyl)aniline 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5386 BEP 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 . . . . no no . . . . 3.718 . 12.751 . -3.104 . -0.019 -0.970 2.172 1 . 5386 BEP C2 . C2 . . C . . S 0 . . . . no no . . . . 3.481 . 11.507 . -3.942 . -0.316 -0.049 0.988 2 . 5386 BEP C3 . C3 . . C . . N 0 . . . . no no . . . . 3.332 . 10.253 . -3.067 . -0.093 -0.811 -0.319 3 . 5386 BEP O1 . O1 . . O . . N 0 . . . . no no . . . . 2.640 . 12.951 . -2.208 . -0.377 -0.312 3.389 4 . 5386 BEP N2 . N2 . . N . . N 0 . . . . no no . . . . 4.570 . 11.303 . -4.880 . 0.580 1.113 1.036 5 . 5386 BEP N3 . N3 . . N . . N 0 . . . . no no . . . . 3.343 . 9.111 . -3.994 . -0.377 0.070 -1.453 6 . 5386 BEP C4 . C4 . . C . . N 0 . . . . no no . . . . 3.187 . 13.653 . -1.097 . -0.200 -1.263 4.441 7 . 5386 BEP C5 . C5 . . C . . N 0 . . . . no no . . . . 2.905 . 15.146 . -1.241 . -0.705 -0.668 5.757 8 . 5386 BEP C6 . C6 . . C . . N 0 . . . . no no . . . . 2.076 . 15.671 . -0.067 . -0.602 -1.719 6.864 9 . 5386 BEP C7 . C7 . . C . . N 0 . . . . no no . . . . 4.213 . 15.931 . -1.353 . 0.146 0.546 6.128 10 . 5386 BEP C8 . C8 . . C . . N 0 . . . . no no . . . . 5.226 . 12.549 . -5.237 . 0.288 1.822 2.295 11 . 5386 BEP C9 . C9 . . C . . N 0 . . . . no no . . . . 6.192 . 12.087 . -6.331 . 1.558 1.745 3.168 12 . 5386 BEP C10 . C10 . . C . . N 0 . . . . no no . . . . 5.334 . 11.064 . -7.080 . 2.682 1.491 2.128 13 . 5386 BEP C11 . C11 . . C . . N 0 . . . . no no . . . . 4.078 . 10.991 . -6.211 . 1.959 0.585 1.101 14 . 5386 BEP C12 . C12 . . C . . N 0 . . . . no no . . . . 4.043 . 7.959 . -3.467 . 0.692 0.886 -2.032 15 . 5386 BEP C13 . C13 . . C . . N 0 . . . . yes no . . . . 4.212 . 7.832 . -2.038 . 1.376 0.113 -3.130 16 . 5386 BEP C14 . C14 . . C . . N 0 . . . . yes no . . . . 5.374 . 8.280 . -1.404 . 0.917 0.205 -4.430 17 . 5386 BEP C15 . C15 . . C . . N 0 . . . . yes no . . . . 5.522 . 8.166 . -0.029 . 1.545 -0.503 -5.437 18 . 5386 BEP C16 . C16 . . C . . N 0 . . . . yes no . . . . 4.525 . 7.556 . 0.723 . 2.632 -1.305 -5.143 19 . 5386 BEP C17 . C17 . . C . . N 0 . . . . yes no . . . . 3.360 . 7.115 . 0.102 . 3.091 -1.397 -3.843 20 . 5386 BEP C18 . C18 . . C . . N 0 . . . . yes no . . . . 3.201 . 7.255 . -1.272 . 2.467 -0.684 -2.837 21 . 5386 BEP C19 . C19 . . C . . N 0 . . . . yes no . . . . 2.002 . 8.762 . -4.197 . -1.668 0.133 -1.983 22 . 5386 BEP C20 . C20 . . C . . N 0 . . . . yes no . . . . 0.994 . 9.395 . -3.482 . -1.939 0.969 -3.059 23 . 5386 BEP C21 . C21 . . C . . N 0 . . . . yes no . . . . -0.335 . 9.043 . -3.701 . -3.216 1.029 -3.580 24 . 5386 BEP C22 . C22 . . C . . N 0 . . . . yes no . . . . -0.631 . 8.060 . -4.636 . -4.225 0.258 -3.032 25 . 5386 BEP C23 . C23 . . C . . N 0 . . . . yes no . . . . 0.376 . 7.424 . -5.353 . -3.958 -0.575 -1.962 26 . 5386 BEP C24 . C24 . . C . . N 0 . . . . yes no . . . . 1.700 . 7.766 . -5.120 . -2.682 -0.643 -1.439 27 . 5386 BEP H11 . H11 . . H . . N 0 . . . . no no . . . . 4.698 . 12.715 . -2.574 . 1.043 -1.210 2.189 28 . 5386 BEP H12 . H12 . . H . . N 0 . . . . no no . . . . 3.905 . 13.649 . -3.736 . -0.597 -1.889 2.072 29 . 5386 BEP H21 . H21 . . H . . N 0 . . . . no no . . . . 2.529 . 11.668 . -4.500 . -1.351 0.287 1.040 30 . 5386 BEP H31 . H31 . . H . . N 0 . . . . no no . . . . 4.098 . 10.179 . -2.260 . 0.942 -1.148 -0.371 31 . 5386 BEP H32 . H32 . . H . . N 0 . . . . no no . . . . 2.437 . 10.277 . -2.401 . -0.758 -1.674 -0.354 32 . 5386 BEP H41 . H41 . . H . . N 0 . . . . no no . . . . 2.821 . 13.248 . -0.124 . 0.858 -1.507 4.535 33 . 5386 BEP H42 . H42 . . H . . N 0 . . . . no no . . . . 4.273 . 13.442 . -0.961 . -0.762 -2.168 4.212 34 . 5386 BEP H51 . H51 . . H . . N 0 . . . . no no . . . . 2.314 . 15.290 . -2.175 . -1.745 -0.362 5.642 35 . 5386 BEP H61 . H61 . . H . . N 0 . . . . no no . . . . 1.870 . 16.761 . -0.172 . -0.962 -1.296 7.802 36 . 5386 BEP H62 . H62 . . H . . N 0 . . . . no no . . . . 1.134 . 15.087 . 0.062 . -1.209 -2.586 6.600 37 . 5386 BEP H63 . H63 . . H . . N 0 . . . . no no . . . . 2.558 . 15.438 . 0.911 . 0.436 -2.026 6.979 38 . 5386 BEP H71 . H71 . . H . . N 0 . . . . no no . . . . 4.007 . 17.021 . -1.458 . 1.170 0.227 6.322 39 . 5386 BEP H72 . H72 . . H . . N 0 . . . . no no . . . . 4.897 . 15.719 . -0.498 . 0.138 1.260 5.304 40 . 5386 BEP H73 . H73 . . H . . N 0 . . . . no no . . . . 4.855 . 15.549 . -2.180 . -0.262 1.018 7.021 41 . 5386 BEP H81 . H81 . . H . . N 0 . . . . no no . . . . 4.541 . 13.379 . -5.528 . 0.043 2.863 2.087 42 . 5386 BEP H82 . H82 . . H . . N 0 . . . . no no . . . . 5.697 . 13.097 . -4.388 . -0.543 1.339 2.808 43 . 5386 BEP H91 . H91 . . H . . N 0 . . . . no no . . . . 6.622 . 12.900 . -6.960 . 1.723 2.686 3.692 44 . 5386 BEP H92 . H92 . . H . . N 0 . . . . no no . . . . 7.176 . 11.709 . -5.968 . 1.492 0.916 3.873 45 . 5386 BEP H101 . H101 . . H . . N 0 . . . . no no . . . . 5.149 . 11.302 . -8.153 . 3.004 2.425 1.666 46 . 5386 BEP H102 . H102 . . H . . N 0 . . . . no no . . . . 5.830 . 10.084 . -7.270 . 3.525 0.971 2.583 47 . 5386 BEP H111 . H111 . . H . . N 0 . . . . no no . . . . 3.520 . 10.028 . -6.284 . 1.953 -0.449 1.446 48 . 5386 BEP H112 . H112 . . H . . N 0 . . . . no no . . . . 3.238 . 11.637 . -6.556 . 2.440 0.657 0.126 49 . 5386 BEP H121 . H121 . . H . . N 0 . . . . no no . . . . 3.553 . 7.034 . -3.853 . 0.268 1.803 -2.444 50 . 5386 BEP H122 . H122 . . H . . N 0 . . . . no no . . . . 5.044 . 7.895 . -3.953 . 1.418 1.137 -1.258 51 . 5386 BEP H141 . H141 . . H . . N 0 . . . . no no . . . . 6.186 . 8.730 . -1.998 . 0.068 0.832 -4.660 52 . 5386 BEP H151 . H151 . . H . . N 0 . . . . no no . . . . 6.427 . 8.558 . 0.463 . 1.186 -0.431 -6.453 53 . 5386 BEP H161 . H161 . . H . . N 0 . . . . no no . . . . 4.658 . 7.422 . 1.809 . 3.122 -1.860 -5.930 54 . 5386 BEP H171 . H171 . . H . . N 0 . . . . no no . . . . 2.558 . 6.652 . 0.701 . 3.940 -2.024 -3.613 55 . 5386 BEP H181 . H181 . . H . . N 0 . . . . no no . . . . 2.272 . 6.908 . -1.754 . 2.826 -0.756 -1.821 56 . 5386 BEP H201 . H201 . . H . . N 0 . . . . no no . . . . 1.247 . 10.173 . -2.743 . -1.152 1.573 -3.486 57 . 5386 BEP H211 . H211 . . H . . N 0 . . . . no no . . . . -1.145 . 9.537 . -3.139 . -3.428 1.679 -4.416 58 . 5386 BEP H221 . H221 . . H . . N 0 . . . . no no . . . . -1.683 . 7.779 . -4.812 . -5.223 0.306 -3.442 59 . 5386 BEP H231 . H231 . . H . . N 0 . . . . no no . . . . 0.126 . 6.653 . -6.101 . -4.748 -1.176 -1.536 60 . 5386 BEP H241 . H241 . . H . . N 0 . . . . no no . . . . 2.507 . 7.249 . -5.665 . -2.474 -1.295 -0.603 61 . 5386 BEP 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 . SING C1 C2 no N 1 . 5386 BEP 2 . SING C1 O1 no N 2 . 5386 BEP 3 . SING C1 H11 no N 3 . 5386 BEP 4 . SING C1 H12 no N 4 . 5386 BEP 5 . SING C2 C3 no N 5 . 5386 BEP 6 . SING C2 N2 no N 6 . 5386 BEP 7 . SING C2 H21 no N 7 . 5386 BEP 8 . SING C3 N3 no N 8 . 5386 BEP 9 . SING C3 H31 no N 9 . 5386 BEP 10 . SING C3 H32 no N 10 . 5386 BEP 11 . SING O1 C4 no N 11 . 5386 BEP 12 . SING N2 C8 no N 12 . 5386 BEP 13 . SING N2 C11 no N 13 . 5386 BEP 14 . SING N3 C12 no N 14 . 5386 BEP 15 . SING N3 C19 no N 15 . 5386 BEP 16 . SING C4 C5 no N 16 . 5386 BEP 17 . SING C4 H41 no N 17 . 5386 BEP 18 . SING C4 H42 no N 18 . 5386 BEP 19 . SING C5 C6 no N 19 . 5386 BEP 20 . SING C5 C7 no N 20 . 5386 BEP 21 . SING C5 H51 no N 21 . 5386 BEP 22 . SING C6 H61 no N 22 . 5386 BEP 23 . SING C6 H62 no N 23 . 5386 BEP 24 . SING C6 H63 no N 24 . 5386 BEP 25 . SING C7 H71 no N 25 . 5386 BEP 26 . SING C7 H72 no N 26 . 5386 BEP 27 . SING C7 H73 no N 27 . 5386 BEP 28 . SING C8 C9 no N 28 . 5386 BEP 29 . SING C8 H81 no N 29 . 5386 BEP 30 . SING C8 H82 no N 30 . 5386 BEP 31 . SING C9 C10 no N 31 . 5386 BEP 32 . SING C9 H91 no N 32 . 5386 BEP 33 . SING C9 H92 no N 33 . 5386 BEP 34 . SING C10 C11 no N 34 . 5386 BEP 35 . SING C10 H101 no N 35 . 5386 BEP 36 . SING C10 H102 no N 36 . 5386 BEP 37 . SING C11 H111 no N 37 . 5386 BEP 38 . SING C11 H112 no N 38 . 5386 BEP 39 . SING C12 C13 no N 39 . 5386 BEP 40 . SING C12 H121 no N 40 . 5386 BEP 41 . SING C12 H122 no N 41 . 5386 BEP 42 . DOUB C13 C14 yes N 42 . 5386 BEP 43 . SING C13 C18 yes N 43 . 5386 BEP 44 . SING C14 C15 yes N 44 . 5386 BEP 45 . SING C14 H141 no N 45 . 5386 BEP 46 . DOUB C15 C16 yes N 46 . 5386 BEP 47 . SING C15 H151 no N 47 . 5386 BEP 48 . SING C16 C17 yes N 48 . 5386 BEP 49 . SING C16 H161 no N 49 . 5386 BEP 50 . DOUB C17 C18 yes N 50 . 5386 BEP 51 . SING C17 H171 no N 51 . 5386 BEP 52 . SING C18 H181 no N 52 . 5386 BEP 53 . DOUB C19 C20 yes N 53 . 5386 BEP 54 . SING C19 C24 yes N 54 . 5386 BEP 55 . SING C20 C21 yes N 55 . 5386 BEP 56 . SING C20 H201 no N 56 . 5386 BEP 57 . DOUB C21 C22 yes N 57 . 5386 BEP 58 . SING C21 H211 no N 58 . 5386 BEP 59 . SING C22 C23 yes N 59 . 5386 BEP 60 . SING C22 H221 no N 60 . 5386 BEP 61 . DOUB C23 C24 yes N 61 . 5386 BEP 62 . SING C23 H231 no N 62 . 5386 BEP 63 . SING C24 H241 no N 63 . 5386 BEP stop_ save_ save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 5386 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _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 CA _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 . _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 Thu Jun 9 15:51:10 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 [Ca+2] SMILES ACDLabs 10.04 5386 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 5386 CA [Ca++] SMILES CACTVS 3.341 5386 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5386 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 5386 CA InChI=1S/Ca/q+2 InChI InChI 1.03 5386 CA BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 5386 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 5386 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5386 CA 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 CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5386 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5386 _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 'human cardiac troponin C, regulatory domain' '[U-99% 13C; U-99% 15N]' . . 1 $cNTnC . . 1.0 0.5 2 mM . . . . 5386 1 2 'human cardiac troponin I, residues 147 to 163' . . . 2 $cTnI . . 3.5 2.5 5 mM . . . . 5386 1 3 '1-ISOBUTOXY-2-PYRROLIDINO-3[N-BENZYLANILINO] PROPANE' . . . 3 $BEP . . 1.4 1.0 2.0 mM . . . . 5386 1 4 KCl . . . . . . . 0.1 0.05 0.3 M . . . . 5386 1 5 DTT . . . . . . . 5.0 2.0 8.0 mM . . . . 5386 1 6 DSS . . . . . . . 0.05 0.05 0.05 mM . . . . 5386 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 5386 _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 6.7 0.2 pH 5386 1 temperature 303 0.5 K 5386 1 'ionic strength' 0.1 0.05 M 5386 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5386 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5386 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 5386 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5386 2 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 5386 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 5386 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 5386 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unityplus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 5386 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 300 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5386 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian UnityInova . 500 . . . 5386 1 2 spectrometer_2 Varian Unity . 600 . . . 5386 1 3 spectrometer_3 Varian Unityplus . 800 . . . 5386 1 4 spectrometer_4 Varian Unity . 300 . . . 5386 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 5386 _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' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5386 1 2 '3D 1H-15N DIPSI' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5386 1 3 '3D 1H-13C,15N NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5386 1 4 HCCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5386 1 5 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5386 1 6 CBCA(CO)NNH . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5386 1 7 '3D 13C,15N-filtered, edited NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5386 1 8 '2D 13C,15N-filtered DIPSI' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5386 1 9 '2D 13C,15N-filtered NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . . . . . . . . . . . . . . . . . . . 5386 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5386 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5386 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 1H-15N DIPSI' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5386 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 1H-13C,15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5386 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5386 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5386 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name CBCA(CO)NNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5386 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 13C,15N-filtered, edited NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5386 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '2D 13C,15N-filtered DIPSI' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5386 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '2D 13C,15N-filtered NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5386 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 . direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5386 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5386 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5386 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5386 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _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_1 . 5386 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 2 2 ASP CA C 13 54.86 0.5 . 1 . . . . . . . . 5386 1 2 . 1 1 2 2 ASP CB C 13 41.80 0.5 . 1 . . . . . . . . 5386 1 3 . 1 1 3 3 ASP N N 15 122.95 0.5 . 1 . . . . . . . . 5386 1 4 . 1 1 3 3 ASP H H 1 8.53 0.05 . 1 . . . . . . . . 5386 1 5 . 1 1 3 3 ASP CA C 13 56.22 0.5 . 1 . . . . . . . . 5386 1 6 . 1 1 3 3 ASP HA H 1 4.47 0.05 . 1 . . . . . . . . 5386 1 7 . 1 1 3 3 ASP CB C 13 41.23 0.5 . 1 . . . . . . . . 5386 1 8 . 1 1 3 3 ASP HB2 H 1 2.67 0.05 . 2 . . . . . . . . 5386 1 9 . 1 1 3 3 ASP HB3 H 1 2.65 0.05 . 2 . . . . . . . . 5386 1 10 . 1 1 4 4 ILE N N 15 119.85 0.5 . 1 . . . . . . . . 5386 1 11 . 1 1 4 4 ILE H H 1 8.24 0.05 . 1 . . . . . . . . 5386 1 12 . 1 1 4 4 ILE CA C 13 63.79 0.5 . 1 . . . . . . . . 5386 1 13 . 1 1 4 4 ILE HA H 1 3.92 0.05 . 1 . . . . . . . . 5386 1 14 . 1 1 4 4 ILE CB C 13 37.74 0.5 . 1 . . . . . . . . 5386 1 15 . 1 1 4 4 ILE HB H 1 1.67 0.05 . 1 . . . . . . . . 5386 1 16 . 1 1 4 4 ILE CG1 C 13 27.16 0.5 . 1 . . . . . . . . 5386 1 17 . 1 1 4 4 ILE HG12 H 1 0.97 0.05 . 1 . . . . . . . . 5386 1 18 . 1 1 4 4 ILE CD1 C 13 13.38 0.5 . 1 . . . . . . . . 5386 1 19 . 1 1 4 4 ILE HD11 H 1 0.71 0.05 . 1 . . . . . . . . 5386 1 20 . 1 1 4 4 ILE HD12 H 1 0.71 0.05 . 1 . . . . . . . . 5386 1 21 . 1 1 4 4 ILE HD13 H 1 0.71 0.05 . 1 . . . . . . . . 5386 1 22 . 1 1 4 4 ILE CG2 C 13 17.17 0.5 . 1 . . . . . . . . 5386 1 23 . 1 1 4 4 ILE HG21 H 1 0.59 0.05 . 1 . . . . . . . . 5386 1 24 . 1 1 4 4 ILE HG22 H 1 0.59 0.05 . 1 . . . . . . . . 5386 1 25 . 1 1 4 4 ILE HG23 H 1 0.59 0.05 . 1 . . . . . . . . 5386 1 26 . 1 1 5 5 TYR N N 15 121.33 0.5 . 1 . . . . . . . . 5386 1 27 . 1 1 5 5 TYR H H 1 7.62 0.05 . 1 . . . . . . . . 5386 1 28 . 1 1 5 5 TYR CA C 13 59.81 0.5 . 1 . . . . . . . . 5386 1 29 . 1 1 5 5 TYR HA H 1 4.44 0.05 . 1 . . . . . . . . 5386 1 30 . 1 1 5 5 TYR CB C 13 37.90 0.5 . 1 . . . . . . . . 5386 1 31 . 1 1 5 5 TYR HB2 H 1 3.11 0.05 . 2 . . . . . . . . 5386 1 32 . 1 1 5 5 TYR HB3 H 1 2.90 0.05 . 2 . . . . . . . . 5386 1 33 . 1 1 5 5 TYR CD1 C 13 132.28 0.5 . 1 . . . . . . . . 5386 1 34 . 1 1 5 5 TYR HD1 H 1 7.06 0.05 . 1 . . . . . . . . 5386 1 35 . 1 1 5 5 TYR CE1 C 13 118.48 0.5 . 1 . . . . . . . . 5386 1 36 . 1 1 5 5 TYR HE1 H 1 6.81 0.05 . 1 . . . . . . . . 5386 1 37 . 1 1 5 5 TYR CE2 C 13 118.48 0.5 . 1 . . . . . . . . 5386 1 38 . 1 1 5 5 TYR HE2 H 1 6.81 0.05 . 1 . . . . . . . . 5386 1 39 . 1 1 5 5 TYR CD2 C 13 132.28 0.5 . 1 . . . . . . . . 5386 1 40 . 1 1 5 5 TYR HD2 H 1 7.06 0.05 . 1 . . . . . . . . 5386 1 41 . 1 1 6 6 LYS N N 15 121.15 0.5 . 1 . . . . . . . . 5386 1 42 . 1 1 6 6 LYS H H 1 7.90 0.05 . 1 . . . . . . . . 5386 1 43 . 1 1 6 6 LYS CA C 13 59.66 0.5 . 1 . . . . . . . . 5386 1 44 . 1 1 6 6 LYS HA H 1 3.98 0.05 . 1 . . . . . . . . 5386 1 45 . 1 1 6 6 LYS CB C 13 32.51 0.5 . 1 . . . . . . . . 5386 1 46 . 1 1 6 6 LYS HB2 H 1 1.87 0.05 . 2 . . . . . . . . 5386 1 47 . 1 1 6 6 LYS CG C 13 25.23 0.5 . 1 . . . . . . . . 5386 1 48 . 1 1 6 6 LYS HG2 H 1 1.50 0.05 . 2 . . . . . . . . 5386 1 49 . 1 1 6 6 LYS HG3 H 1 1.40 0.05 . 2 . . . . . . . . 5386 1 50 . 1 1 6 6 LYS CD C 13 29.38 0.5 . 1 . . . . . . . . 5386 1 51 . 1 1 6 6 LYS HD2 H 1 1.71 0.05 . 2 . . . . . . . . 5386 1 52 . 1 1 6 6 LYS CE C 13 42.12 0.5 . 1 . . . . . . . . 5386 1 53 . 1 1 6 6 LYS HE2 H 1 3.00 0.05 . 2 . . . . . . . . 5386 1 54 . 1 1 7 7 ALA N N 15 120.35 0.5 . 1 . . . . . . . . 5386 1 55 . 1 1 7 7 ALA H H 1 7.92 0.05 . 1 . . . . . . . . 5386 1 56 . 1 1 7 7 ALA CA C 13 54.41 0.5 . 1 . . . . . . . . 5386 1 57 . 1 1 7 7 ALA HA H 1 4.15 0.05 . 1 . . . . . . . . 5386 1 58 . 1 1 7 7 ALA CB C 13 18.18 0.5 . 1 . . . . . . . . 5386 1 59 . 1 1 7 7 ALA HB1 H 1 1.41 0.05 . 1 . . . . . . . . 5386 1 60 . 1 1 7 7 ALA HB2 H 1 1.41 0.05 . 1 . . . . . . . . 5386 1 61 . 1 1 7 7 ALA HB3 H 1 1.41 0.05 . 1 . . . . . . . . 5386 1 62 . 1 1 8 8 ALA N N 15 120.20 0.5 . 1 . . . . . . . . 5386 1 63 . 1 1 8 8 ALA H H 1 7.50 0.05 . 1 . . . . . . . . 5386 1 64 . 1 1 8 8 ALA CA C 13 54.52 0.5 . 1 . . . . . . . . 5386 1 65 . 1 1 8 8 ALA HA H 1 4.16 0.05 . 1 . . . . . . . . 5386 1 66 . 1 1 8 8 ALA CB C 13 18.51 0.5 . 1 . . . . . . . . 5386 1 67 . 1 1 8 8 ALA HB1 H 1 1.55 0.05 . 1 . . . . . . . . 5386 1 68 . 1 1 8 8 ALA HB2 H 1 1.55 0.05 . 1 . . . . . . . . 5386 1 69 . 1 1 8 8 ALA HB3 H 1 1.55 0.05 . 1 . . . . . . . . 5386 1 70 . 1 1 9 9 VAL N N 15 119.00 0.5 . 1 . . . . . . . . 5386 1 71 . 1 1 9 9 VAL H H 1 8.05 0.05 . 1 . . . . . . . . 5386 1 72 . 1 1 9 9 VAL CA C 13 66.03 0.5 . 1 . . . . . . . . 5386 1 73 . 1 1 9 9 VAL HA H 1 3.60 0.05 . 1 . . . . . . . . 5386 1 74 . 1 1 9 9 VAL CB C 13 31.96 0.5 . 1 . . . . . . . . 5386 1 75 . 1 1 9 9 VAL HB H 1 2.21 0.05 . 1 . . . . . . . . 5386 1 76 . 1 1 9 9 VAL CG2 C 13 23.24 0.5 . 1 . . . . . . . . 5386 1 77 . 1 1 9 9 VAL HG21 H 1 0.99 0.05 . 2 . . . . . . . . 5386 1 78 . 1 1 9 9 VAL HG22 H 1 0.99 0.05 . 2 . . . . . . . . 5386 1 79 . 1 1 9 9 VAL HG23 H 1 0.99 0.05 . 2 . . . . . . . . 5386 1 80 . 1 1 9 9 VAL CG1 C 13 22.01 0.5 . 1 . . . . . . . . 5386 1 81 . 1 1 9 9 VAL HG11 H 1 0.93 0.05 . 2 . . . . . . . . 5386 1 82 . 1 1 9 9 VAL HG12 H 1 0.93 0.05 . 2 . . . . . . . . 5386 1 83 . 1 1 9 9 VAL HG13 H 1 0.93 0.05 . 2 . . . . . . . . 5386 1 84 . 1 1 10 10 GLU N N 15 119.05 0.5 . 1 . . . . . . . . 5386 1 85 . 1 1 10 10 GLU H H 1 7.82 0.05 . 1 . . . . . . . . 5386 1 86 . 1 1 10 10 GLU CA C 13 58.24 0.5 . 1 . . . . . . . . 5386 1 87 . 1 1 10 10 GLU HA H 1 4.13 0.05 . 1 . . . . . . . . 5386 1 88 . 1 1 10 10 GLU CB C 13 29.52 0.5 . 1 . . . . . . . . 5386 1 89 . 1 1 10 10 GLU HB2 H 1 2.16 0.05 . 2 . . . . . . . . 5386 1 90 . 1 1 10 10 GLU CG C 13 36.45 0.5 . 1 . . . . . . . . 5386 1 91 . 1 1 10 10 GLU HG2 H 1 2.47 0.05 . 2 . . . . . . . . 5386 1 92 . 1 1 10 10 GLU HG3 H 1 2.35 0.05 . 2 . . . . . . . . 5386 1 93 . 1 1 11 11 GLN N N 15 115.31 0.5 . 1 . . . . . . . . 5386 1 94 . 1 1 11 11 GLN H H 1 7.38 0.05 . 1 . . . . . . . . 5386 1 95 . 1 1 11 11 GLN CA C 13 55.63 0.5 . 1 . . . . . . . . 5386 1 96 . 1 1 11 11 GLN HA H 1 4.30 0.05 . 1 . . . . . . . . 5386 1 97 . 1 1 11 11 GLN CB C 13 29.41 0.5 . 1 . . . . . . . . 5386 1 98 . 1 1 11 11 GLN HB2 H 1 2.33 0.05 . 2 . . . . . . . . 5386 1 99 . 1 1 11 11 GLN HB3 H 1 2.05 0.05 . 2 . . . . . . . . 5386 1 100 . 1 1 11 11 GLN CG C 13 34.18 0.5 . 1 . . . . . . . . 5386 1 101 . 1 1 11 11 GLN HG2 H 1 2.50 0.05 . 2 . . . . . . . . 5386 1 102 . 1 1 12 12 LEU N N 15 121.00 0.5 . 1 . . . . . . . . 5386 1 103 . 1 1 12 12 LEU H H 1 7.36 0.05 . 1 . . . . . . . . 5386 1 104 . 1 1 12 12 LEU CA C 13 55.15 0.5 . 1 . . . . . . . . 5386 1 105 . 1 1 12 12 LEU HA H 1 4.51 0.05 . 1 . . . . . . . . 5386 1 106 . 1 1 12 12 LEU CB C 13 43.22 0.5 . 1 . . . . . . . . 5386 1 107 . 1 1 12 12 LEU HB2 H 1 1.95 0.05 . 2 . . . . . . . . 5386 1 108 . 1 1 12 12 LEU HB3 H 1 1.47 0.05 . 2 . . . . . . . . 5386 1 109 . 1 1 12 12 LEU CG C 13 26.39 0.5 . 1 . . . . . . . . 5386 1 110 . 1 1 12 12 LEU HG H 1 2.14 0.05 . 1 . . . . . . . . 5386 1 111 . 1 1 12 12 LEU CD1 C 13 23.18 0.5 . 1 . . . . . . . . 5386 1 112 . 1 1 12 12 LEU HD11 H 1 0.93 0.05 . 2 . . . . . . . . 5386 1 113 . 1 1 12 12 LEU HD12 H 1 0.93 0.05 . 2 . . . . . . . . 5386 1 114 . 1 1 12 12 LEU HD13 H 1 0.93 0.05 . 2 . . . . . . . . 5386 1 115 . 1 1 12 12 LEU CD2 C 13 27.23 0.5 . 1 . . . . . . . . 5386 1 116 . 1 1 12 12 LEU HD21 H 1 0.95 0.05 . 2 . . . . . . . . 5386 1 117 . 1 1 12 12 LEU HD22 H 1 0.95 0.05 . 2 . . . . . . . . 5386 1 118 . 1 1 12 12 LEU HD23 H 1 0.95 0.05 . 2 . . . . . . . . 5386 1 119 . 1 1 13 13 THR N N 15 114.00 0.5 . 1 . . . . . . . . 5386 1 120 . 1 1 13 13 THR H H 1 8.85 0.05 . 1 . . . . . . . . 5386 1 121 . 1 1 13 13 THR CA C 13 60.67 0.5 . 1 . . . . . . . . 5386 1 122 . 1 1 13 13 THR HA H 1 4.44 0.05 . 1 . . . . . . . . 5386 1 123 . 1 1 13 13 THR CB C 13 71.13 0.5 . 1 . . . . . . . . 5386 1 124 . 1 1 13 13 THR HB H 1 4.80 0.05 . 1 . . . . . . . . 5386 1 125 . 1 1 13 13 THR CG2 C 13 21.91 0.5 . 1 . . . . . . . . 5386 1 126 . 1 1 13 13 THR HG21 H 1 1.40 0.05 . 1 . . . . . . . . 5386 1 127 . 1 1 13 13 THR HG22 H 1 1.40 0.05 . 1 . . . . . . . . 5386 1 128 . 1 1 13 13 THR HG23 H 1 1.40 0.05 . 1 . . . . . . . . 5386 1 129 . 1 1 14 14 GLU N N 15 122.08 0.5 . 1 . . . . . . . . 5386 1 130 . 1 1 14 14 GLU H H 1 8.99 0.05 . 1 . . . . . . . . 5386 1 131 . 1 1 14 14 GLU CA C 13 59.89 0.5 . 1 . . . . . . . . 5386 1 132 . 1 1 14 14 GLU HA H 1 3.96 0.05 . 1 . . . . . . . . 5386 1 133 . 1 1 14 14 GLU CB C 13 29.34 0.5 . 1 . . . . . . . . 5386 1 134 . 1 1 14 14 GLU HB2 H 1 2.07 0.05 . 2 . . . . . . . . 5386 1 135 . 1 1 14 14 GLU CG C 13 36.15 0.5 . 1 . . . . . . . . 5386 1 136 . 1 1 14 14 GLU HG2 H 1 2.37 0.05 . 2 . . . . . . . . 5386 1 137 . 1 1 15 15 GLU N N 15 118.15 0.5 . 1 . . . . . . . . 5386 1 138 . 1 1 15 15 GLU H H 1 8.57 0.05 . 1 . . . . . . . . 5386 1 139 . 1 1 15 15 GLU CA C 13 60.10 0.5 . 1 . . . . . . . . 5386 1 140 . 1 1 15 15 GLU HA H 1 4.05 0.05 . 1 . . . . . . . . 5386 1 141 . 1 1 15 15 GLU CB C 13 29.24 0.5 . 1 . . . . . . . . 5386 1 142 . 1 1 15 15 GLU HB2 H 1 2.07 0.05 . 2 . . . . . . . . 5386 1 143 . 1 1 15 15 GLU HB3 H 1 1.94 0.05 . 2 . . . . . . . . 5386 1 144 . 1 1 15 15 GLU CG C 13 36.83 0.5 . 1 . . . . . . . . 5386 1 145 . 1 1 15 15 GLU HG2 H 1 2.35 0.05 . 2 . . . . . . . . 5386 1 146 . 1 1 16 16 GLN N N 15 119.60 0.5 . 1 . . . . . . . . 5386 1 147 . 1 1 16 16 GLN H H 1 7.80 0.05 . 1 . . . . . . . . 5386 1 148 . 1 1 16 16 GLN CA C 13 58.80 0.5 . 1 . . . . . . . . 5386 1 149 . 1 1 16 16 GLN HA H 1 3.86 0.05 . 1 . . . . . . . . 5386 1 150 . 1 1 16 16 GLN CB C 13 29.66 0.5 . 1 . . . . . . . . 5386 1 151 . 1 1 16 16 GLN HB2 H 1 2.36 0.05 . 2 . . . . . . . . 5386 1 152 . 1 1 16 16 GLN HB3 H 1 1.65 0.05 . 2 . . . . . . . . 5386 1 153 . 1 1 16 16 GLN CG C 13 34.99 0.5 . 1 . . . . . . . . 5386 1 154 . 1 1 16 16 GLN HG2 H 1 2.38 0.05 . 2 . . . . . . . . 5386 1 155 . 1 1 16 16 GLN HG3 H 1 2.28 0.05 . 2 . . . . . . . . 5386 1 156 . 1 1 16 16 GLN NE2 N 15 112.06 0.5 . 1 . . . . . . . . 5386 1 157 . 1 1 16 16 GLN HE21 H 1 7.46 0.05 . 2 . . . . . . . . 5386 1 158 . 1 1 16 16 GLN HE22 H 1 6.79 0.05 . 2 . . . . . . . . 5386 1 159 . 1 1 17 17 LYS N N 15 119.10 0.5 . 1 . . . . . . . . 5386 1 160 . 1 1 17 17 LYS H H 1 8.50 0.05 . 1 . . . . . . . . 5386 1 161 . 1 1 17 17 LYS CA C 13 61.58 0.5 . 1 . . . . . . . . 5386 1 162 . 1 1 17 17 LYS HA H 1 3.97 0.05 . 1 . . . . . . . . 5386 1 163 . 1 1 17 17 LYS CB C 13 32.13 0.5 . 1 . . . . . . . . 5386 1 164 . 1 1 17 17 LYS HB2 H 1 2.01 0.05 . 2 . . . . . . . . 5386 1 165 . 1 1 17 17 LYS CG C 13 25.28 0.5 . 1 . . . . . . . . 5386 1 166 . 1 1 17 17 LYS HG2 H 1 1.41 0.05 . 2 . . . . . . . . 5386 1 167 . 1 1 17 17 LYS CD C 13 29.57 0.5 . 1 . . . . . . . . 5386 1 168 . 1 1 17 17 LYS HD2 H 1 1.77 0.05 . 2 . . . . . . . . 5386 1 169 . 1 1 17 17 LYS CE C 13 42.09 0.5 . 1 . . . . . . . . 5386 1 170 . 1 1 17 17 LYS HE2 H 1 3.00 0.05 . 2 . . . . . . . . 5386 1 171 . 1 1 18 18 ASN N N 15 117.98 0.5 . 1 . . . . . . . . 5386 1 172 . 1 1 18 18 ASN H H 1 8.50 0.05 . 1 . . . . . . . . 5386 1 173 . 1 1 18 18 ASN CA C 13 55.85 0.5 . 1 . . . . . . . . 5386 1 174 . 1 1 18 18 ASN HA H 1 4.55 0.05 . 1 . . . . . . . . 5386 1 175 . 1 1 18 18 ASN CB C 13 37.84 0.5 . 1 . . . . . . . . 5386 1 176 . 1 1 18 18 ASN HB2 H 1 2.99 0.05 . 2 . . . . . . . . 5386 1 177 . 1 1 18 18 ASN HB3 H 1 2.81 0.05 . 2 . . . . . . . . 5386 1 178 . 1 1 18 18 ASN ND2 N 15 111.86 0.5 . 1 . . . . . . . . 5386 1 179 . 1 1 18 18 ASN HD21 H 1 7.61 0.05 . 2 . . . . . . . . 5386 1 180 . 1 1 18 18 ASN HD22 H 1 6.99 0.05 . 2 . . . . . . . . 5386 1 181 . 1 1 19 19 GLU N N 15 123.67 0.5 . 1 . . . . . . . . 5386 1 182 . 1 1 19 19 GLU H H 1 8.01 0.05 . 1 . . . . . . . . 5386 1 183 . 1 1 19 19 GLU CA C 13 59.68 0.5 . 1 . . . . . . . . 5386 1 184 . 1 1 19 19 GLU HA H 1 4.19 0.05 . 1 . . . . . . . . 5386 1 185 . 1 1 19 19 GLU CB C 13 29.28 0.5 . 1 . . . . . . . . 5386 1 186 . 1 1 19 19 GLU HB2 H 1 2.07 0.05 . 2 . . . . . . . . 5386 1 187 . 1 1 19 19 GLU HB3 H 1 1.95 0.05 . 2 . . . . . . . . 5386 1 188 . 1 1 19 19 GLU CG C 13 36.16 0.5 . 1 . . . . . . . . 5386 1 189 . 1 1 19 19 GLU HG2 H 1 2.41 0.05 . 2 . . . . . . . . 5386 1 190 . 1 1 19 19 GLU HG3 H 1 2.21 0.05 . 2 . . . . . . . . 5386 1 191 . 1 1 20 20 PHE N N 15 118.10 0.5 . 1 . . . . . . . . 5386 1 192 . 1 1 20 20 PHE H H 1 8.35 0.05 . 1 . . . . . . . . 5386 1 193 . 1 1 20 20 PHE CA C 13 59.62 0.5 . 1 . . . . . . . . 5386 1 194 . 1 1 20 20 PHE HA H 1 4.92 0.05 . 1 . . . . . . . . 5386 1 195 . 1 1 20 20 PHE CB C 13 37.94 0.5 . 1 . . . . . . . . 5386 1 196 . 1 1 20 20 PHE HB2 H 1 3.48 0.05 . 2 . . . . . . . . 5386 1 197 . 1 1 20 20 PHE HB3 H 1 3.43 0.05 . 2 . . . . . . . . 5386 1 198 . 1 1 20 20 PHE CD1 C 13 130.35 0.5 . 1 . . . . . . . . 5386 1 199 . 1 1 20 20 PHE HD1 H 1 7.21 0.05 . 1 . . . . . . . . 5386 1 200 . 1 1 20 20 PHE CD2 C 13 130.35 0.5 . 1 . . . . . . . . 5386 1 201 . 1 1 20 20 PHE HD2 H 1 7.21 0.05 . 1 . . . . . . . . 5386 1 202 . 1 1 21 21 LYS N N 15 122.80 0.5 . 1 . . . . . . . . 5386 1 203 . 1 1 21 21 LYS H H 1 8.89 0.05 . 1 . . . . . . . . 5386 1 204 . 1 1 21 21 LYS CA C 13 58.75 0.5 . 1 . . . . . . . . 5386 1 205 . 1 1 21 21 LYS HA H 1 4.01 0.05 . 1 . . . . . . . . 5386 1 206 . 1 1 21 21 LYS CB C 13 31.88 0.5 . 1 . . . . . . . . 5386 1 207 . 1 1 21 21 LYS HB2 H 1 2.03 0.05 . 2 . . . . . . . . 5386 1 208 . 1 1 21 21 LYS CG C 13 24.60 0.5 . 1 . . . . . . . . 5386 1 209 . 1 1 21 21 LYS HG2 H 1 1.78 0.05 . 2 . . . . . . . . 5386 1 210 . 1 1 21 21 LYS CE C 13 39.90 0.5 . 1 . . . . . . . . 5386 1 211 . 1 1 21 21 LYS HE2 H 1 3.12 0.05 . 2 . . . . . . . . 5386 1 212 . 1 1 22 22 ALA N N 15 121.43 0.5 . 1 . . . . . . . . 5386 1 213 . 1 1 22 22 ALA H H 1 7.88 0.05 . 1 . . . . . . . . 5386 1 214 . 1 1 22 22 ALA CA C 13 55.30 0.5 . 1 . . . . . . . . 5386 1 215 . 1 1 22 22 ALA HA H 1 4.21 0.05 . 1 . . . . . . . . 5386 1 216 . 1 1 22 22 ALA CB C 13 17.84 0.5 . 1 . . . . . . . . 5386 1 217 . 1 1 22 22 ALA HB1 H 1 1.57 0.05 . 1 . . . . . . . . 5386 1 218 . 1 1 22 22 ALA HB2 H 1 1.57 0.05 . 1 . . . . . . . . 5386 1 219 . 1 1 22 22 ALA HB3 H 1 1.57 0.05 . 1 . . . . . . . . 5386 1 220 . 1 1 23 23 ALA N N 15 119.10 0.5 . 1 . . . . . . . . 5386 1 221 . 1 1 23 23 ALA H H 1 7.78 0.05 . 1 . . . . . . . . 5386 1 222 . 1 1 23 23 ALA CA C 13 55.08 0.5 . 1 . . . . . . . . 5386 1 223 . 1 1 23 23 ALA HA H 1 4.10 0.05 . 1 . . . . . . . . 5386 1 224 . 1 1 23 23 ALA CB C 13 18.70 0.5 . 1 . . . . . . . . 5386 1 225 . 1 1 23 23 ALA HB1 H 1 1.79 0.05 . 1 . . . . . . . . 5386 1 226 . 1 1 23 23 ALA HB2 H 1 1.79 0.05 . 1 . . . . . . . . 5386 1 227 . 1 1 23 23 ALA HB3 H 1 1.79 0.05 . 1 . . . . . . . . 5386 1 228 . 1 1 24 24 PHE N N 15 120.74 0.5 . 1 . . . . . . . . 5386 1 229 . 1 1 24 24 PHE H H 1 8.63 0.05 . 1 . . . . . . . . 5386 1 230 . 1 1 24 24 PHE CA C 13 62.44 0.5 . 1 . . . . . . . . 5386 1 231 . 1 1 24 24 PHE HA H 1 3.40 0.05 . 1 . . . . . . . . 5386 1 232 . 1 1 24 24 PHE CB C 13 39.84 0.5 . 1 . . . . . . . . 5386 1 233 . 1 1 24 24 PHE HB2 H 1 3.15 0.05 . 2 . . . . . . . . 5386 1 234 . 1 1 24 24 PHE HB3 H 1 2.77 0.05 . 2 . . . . . . . . 5386 1 235 . 1 1 24 24 PHE HD1 H 1 7.15 0.05 . 1 . . . . . . . . 5386 1 236 . 1 1 24 24 PHE HE1 H 1 6.54 0.05 . 1 . . . . . . . . 5386 1 237 . 1 1 24 24 PHE HE2 H 1 6.54 0.05 . 1 . . . . . . . . 5386 1 238 . 1 1 24 24 PHE HD2 H 1 7.15 0.05 . 1 . . . . . . . . 5386 1 239 . 1 1 25 25 ASP N N 15 116.90 0.5 . 1 . . . . . . . . 5386 1 240 . 1 1 25 25 ASP H H 1 8.67 0.05 . 1 . . . . . . . . 5386 1 241 . 1 1 25 25 ASP CA C 13 56.69 0.5 . 1 . . . . . . . . 5386 1 242 . 1 1 25 25 ASP HA H 1 4.25 0.05 . 1 . . . . . . . . 5386 1 243 . 1 1 25 25 ASP CB C 13 40.07 0.5 . 1 . . . . . . . . 5386 1 244 . 1 1 25 25 ASP HB2 H 1 2.77 0.05 . 2 . . . . . . . . 5386 1 245 . 1 1 25 25 ASP HB3 H 1 2.50 0.05 . 2 . . . . . . . . 5386 1 246 . 1 1 26 26 ILE N N 15 119.60 0.5 . 1 . . . . . . . . 5386 1 247 . 1 1 26 26 ILE H H 1 7.28 0.05 . 1 . . . . . . . . 5386 1 248 . 1 1 26 26 ILE CA C 13 63.84 0.5 . 1 . . . . . . . . 5386 1 249 . 1 1 26 26 ILE HA H 1 3.74 0.05 . 1 . . . . . . . . 5386 1 250 . 1 1 26 26 ILE CB C 13 37.52 0.5 . 1 . . . . . . . . 5386 1 251 . 1 1 26 26 ILE HB H 1 1.99 0.05 . 1 . . . . . . . . 5386 1 252 . 1 1 26 26 ILE CG1 C 13 28.86 0.5 . 1 . . . . . . . . 5386 1 253 . 1 1 26 26 ILE HG12 H 1 1.75 0.05 . 1 . . . . . . . . 5386 1 254 . 1 1 26 26 ILE HG13 H 1 1.21 0.05 . 1 . . . . . . . . 5386 1 255 . 1 1 26 26 ILE CD1 C 13 13.13 0.5 . 1 . . . . . . . . 5386 1 256 . 1 1 26 26 ILE HD11 H 1 0.81 0.05 . 1 . . . . . . . . 5386 1 257 . 1 1 26 26 ILE HD12 H 1 0.81 0.05 . 1 . . . . . . . . 5386 1 258 . 1 1 26 26 ILE HD13 H 1 0.81 0.05 . 1 . . . . . . . . 5386 1 259 . 1 1 26 26 ILE CG2 C 13 17.44 0.5 . 1 . . . . . . . . 5386 1 260 . 1 1 26 26 ILE HG21 H 1 0.72 0.05 . 1 . . . . . . . . 5386 1 261 . 1 1 26 26 ILE HG22 H 1 0.72 0.05 . 1 . . . . . . . . 5386 1 262 . 1 1 26 26 ILE HG23 H 1 0.72 0.05 . 1 . . . . . . . . 5386 1 263 . 1 1 27 27 PHE N N 15 119.91 0.5 . 1 . . . . . . . . 5386 1 264 . 1 1 27 27 PHE H H 1 7.82 0.05 . 1 . . . . . . . . 5386 1 265 . 1 1 27 27 PHE CA C 13 60.23 0.5 . 1 . . . . . . . . 5386 1 266 . 1 1 27 27 PHE HA H 1 4.08 0.05 . 1 . . . . . . . . 5386 1 267 . 1 1 27 27 PHE CB C 13 39.92 0.5 . 1 . . . . . . . . 5386 1 268 . 1 1 27 27 PHE HB2 H 1 3.03 0.05 . 2 . . . . . . . . 5386 1 269 . 1 1 27 27 PHE HB3 H 1 2.71 0.05 . 2 . . . . . . . . 5386 1 270 . 1 1 27 27 PHE CD1 C 13 131.16 0.5 . 1 . . . . . . . . 5386 1 271 . 1 1 27 27 PHE HD1 H 1 7.16 0.05 . 1 . . . . . . . . 5386 1 272 . 1 1 27 27 PHE CD2 C 13 131.16 0.5 . 1 . . . . . . . . 5386 1 273 . 1 1 27 27 PHE HD2 H 1 7.16 0.05 . 1 . . . . . . . . 5386 1 274 . 1 1 28 28 VAL N N 15 107.54 0.5 . 1 . . . . . . . . 5386 1 275 . 1 1 28 28 VAL H H 1 7.47 0.05 . 1 . . . . . . . . 5386 1 276 . 1 1 28 28 VAL CA C 13 61.52 0.5 . 1 . . . . . . . . 5386 1 277 . 1 1 28 28 VAL HA H 1 3.97 0.05 . 1 . . . . . . . . 5386 1 278 . 1 1 28 28 VAL CB C 13 31.55 0.5 . 1 . . . . . . . . 5386 1 279 . 1 1 28 28 VAL HB H 1 1.89 0.05 . 1 . . . . . . . . 5386 1 280 . 1 1 28 28 VAL CG2 C 13 19.36 0.5 . 1 . . . . . . . . 5386 1 281 . 1 1 28 28 VAL HG21 H 1 0.58 0.05 . 2 . . . . . . . . 5386 1 282 . 1 1 28 28 VAL HG22 H 1 0.58 0.05 . 2 . . . . . . . . 5386 1 283 . 1 1 28 28 VAL HG23 H 1 0.58 0.05 . 2 . . . . . . . . 5386 1 284 . 1 1 28 28 VAL CG1 C 13 21.79 0.5 . 2 . . . . . . . . 5386 1 285 . 1 1 28 28 VAL HG11 H 1 0.08 0.05 . 2 . . . . . . . . 5386 1 286 . 1 1 28 28 VAL HG12 H 1 0.08 0.05 . 2 . . . . . . . . 5386 1 287 . 1 1 28 28 VAL HG13 H 1 0.08 0.05 . 2 . . . . . . . . 5386 1 288 . 1 1 29 29 LEU N N 15 125.37 0.5 . 1 . . . . . . . . 5386 1 289 . 1 1 29 29 LEU H H 1 7.17 0.05 . 1 . . . . . . . . 5386 1 290 . 1 1 29 29 LEU CA C 13 57.31 0.5 . 1 . . . . . . . . 5386 1 291 . 1 1 29 29 LEU HA H 1 4.07 0.05 . 1 . . . . . . . . 5386 1 292 . 1 1 29 29 LEU CB C 13 41.39 0.5 . 1 . . . . . . . . 5386 1 293 . 1 1 29 29 LEU HB2 H 1 1.76 0.05 . 2 . . . . . . . . 5386 1 294 . 1 1 29 29 LEU HB3 H 1 1.58 0.05 . 2 . . . . . . . . 5386 1 295 . 1 1 29 29 LEU CG C 13 26.61 0.5 . 1 . . . . . . . . 5386 1 296 . 1 1 29 29 LEU HG H 1 1.79 0.05 . 1 . . . . . . . . 5386 1 297 . 1 1 29 29 LEU CD1 C 13 25.04 0.5 . 1 . . . . . . . . 5386 1 298 . 1 1 29 29 LEU HD11 H 1 0.94 0.05 . 2 . . . . . . . . 5386 1 299 . 1 1 29 29 LEU HD12 H 1 0.94 0.05 . 2 . . . . . . . . 5386 1 300 . 1 1 29 29 LEU HD13 H 1 0.94 0.05 . 2 . . . . . . . . 5386 1 301 . 1 1 29 29 LEU CD2 C 13 24.38 0.5 . 2 . . . . . . . . 5386 1 302 . 1 1 29 29 LEU HD21 H 1 0.88 0.05 . 2 . . . . . . . . 5386 1 303 . 1 1 29 29 LEU HD22 H 1 0.88 0.05 . 2 . . . . . . . . 5386 1 304 . 1 1 29 29 LEU HD23 H 1 0.88 0.05 . 2 . . . . . . . . 5386 1 305 . 1 1 30 30 GLY N N 15 112.68 0.5 . 1 . . . . . . . . 5386 1 306 . 1 1 30 30 GLY H H 1 8.84 0.05 . 1 . . . . . . . . 5386 1 307 . 1 1 30 30 GLY CA C 13 45.40 0.5 . 1 . . . . . . . . 5386 1 308 . 1 1 30 30 GLY HA2 H 1 4.07 0.05 . 2 . . . . . . . . 5386 1 309 . 1 1 30 30 GLY HA3 H 1 3.75 0.05 . 2 . . . . . . . . 5386 1 310 . 1 1 31 31 ALA N N 15 124.75 0.5 . 1 . . . . . . . . 5386 1 311 . 1 1 31 31 ALA H H 1 8.06 0.05 . 1 . . . . . . . . 5386 1 312 . 1 1 31 31 ALA CA C 13 52.14 0.5 . 1 . . . . . . . . 5386 1 313 . 1 1 31 31 ALA HA H 1 4.44 0.05 . 1 . . . . . . . . 5386 1 314 . 1 1 31 31 ALA CB C 13 19.83 0.5 . 1 . . . . . . . . 5386 1 315 . 1 1 31 31 ALA HB1 H 1 1.52 0.05 . 1 . . . . . . . . 5386 1 316 . 1 1 31 31 ALA HB2 H 1 1.52 0.05 . 1 . . . . . . . . 5386 1 317 . 1 1 31 31 ALA HB3 H 1 1.52 0.05 . 1 . . . . . . . . 5386 1 318 . 1 1 32 32 GLU N N 15 125.55 0.5 . 1 . . . . . . . . 5386 1 319 . 1 1 32 32 GLU H H 1 9.20 0.05 . 1 . . . . . . . . 5386 1 320 . 1 1 32 32 GLU CA C 13 58.96 0.5 . 1 . . . . . . . . 5386 1 321 . 1 1 32 32 GLU HA H 1 4.10 0.05 . 1 . . . . . . . . 5386 1 322 . 1 1 32 32 GLU CB C 13 29.82 0.5 . 1 . . . . . . . . 5386 1 323 . 1 1 32 32 GLU HB2 H 1 2.06 0.05 . 2 . . . . . . . . 5386 1 324 . 1 1 32 32 GLU CG C 13 36.35 0.5 . 1 . . . . . . . . 5386 1 325 . 1 1 32 32 GLU HG2 H 1 2.35 0.05 . 2 . . . . . . . . 5386 1 326 . 1 1 33 33 ASP N N 15 115.90 0.5 . 1 . . . . . . . . 5386 1 327 . 1 1 33 33 ASP H H 1 8.15 0.05 . 1 . . . . . . . . 5386 1 328 . 1 1 33 33 ASP CA C 13 52.91 0.5 . 1 . . . . . . . . 5386 1 329 . 1 1 33 33 ASP HA H 1 4.71 0.05 . 1 . . . . . . . . 5386 1 330 . 1 1 33 33 ASP CB C 13 41.19 0.5 . 1 . . . . . . . . 5386 1 331 . 1 1 33 33 ASP HB2 H 1 3.02 0.05 . 2 . . . . . . . . 5386 1 332 . 1 1 33 33 ASP HB3 H 1 2.63 0.05 . 2 . . . . . . . . 5386 1 333 . 1 1 34 34 GLY N N 15 106.20 0.5 . 1 . . . . . . . . 5386 1 334 . 1 1 34 34 GLY H H 1 7.60 0.05 . 1 . . . . . . . . 5386 1 335 . 1 1 34 34 GLY CA C 13 46.64 0.5 . 1 . . . . . . . . 5386 1 336 . 1 1 34 34 GLY HA2 H 1 4.04 0.05 . 2 . . . . . . . . 5386 1 337 . 1 1 34 34 GLY HA3 H 1 3.87 0.05 . 2 . . . . . . . . 5386 1 338 . 1 1 35 35 CYS N N 15 114.60 0.5 . 1 . . . . . . . . 5386 1 339 . 1 1 35 35 CYS H H 1 7.52 0.05 . 1 . . . . . . . . 5386 1 340 . 1 1 35 35 CYS CA C 13 57.44 0.5 . 1 . . . . . . . . 5386 1 341 . 1 1 35 35 CYS HA H 1 5.04 0.05 . 1 . . . . . . . . 5386 1 342 . 1 1 35 35 CYS CB C 13 31.64 0.5 . 1 . . . . . . . . 5386 1 343 . 1 1 35 35 CYS HB2 H 1 2.78 0.05 . 2 . . . . . . . . 5386 1 344 . 1 1 35 35 CYS HB3 H 1 2.50 0.05 . 2 . . . . . . . . 5386 1 345 . 1 1 36 36 ILE N N 15 119.91 0.5 . 1 . . . . . . . . 5386 1 346 . 1 1 36 36 ILE H H 1 8.96 0.05 . 1 . . . . . . . . 5386 1 347 . 1 1 36 36 ILE CA C 13 62.53 0.5 . 1 . . . . . . . . 5386 1 348 . 1 1 36 36 ILE HA H 1 3.82 0.05 . 1 . . . . . . . . 5386 1 349 . 1 1 36 36 ILE CB C 13 39.60 0.5 . 1 . . . . . . . . 5386 1 350 . 1 1 36 36 ILE HB H 1 1.94 0.05 . 1 . . . . . . . . 5386 1 351 . 1 1 36 36 ILE CG1 C 13 28.56 0.5 . 2 . . . . . . . . 5386 1 352 . 1 1 36 36 ILE HG12 H 1 1.53 0.05 . 1 . . . . . . . . 5386 1 353 . 1 1 36 36 ILE HG13 H 1 0.33 0.05 . 1 . . . . . . . . 5386 1 354 . 1 1 36 36 ILE CD1 C 13 15.18 0.5 . 1 . . . . . . . . 5386 1 355 . 1 1 36 36 ILE HD11 H 1 0.53 0.05 . 1 . . . . . . . . 5386 1 356 . 1 1 36 36 ILE HD12 H 1 0.53 0.05 . 1 . . . . . . . . 5386 1 357 . 1 1 36 36 ILE HD13 H 1 0.53 0.05 . 1 . . . . . . . . 5386 1 358 . 1 1 36 36 ILE CG2 C 13 17.92 0.5 . 1 . . . . . . . . 5386 1 359 . 1 1 36 36 ILE HG21 H 1 0.86 0.05 . 1 . . . . . . . . 5386 1 360 . 1 1 36 36 ILE HG22 H 1 0.86 0.05 . 1 . . . . . . . . 5386 1 361 . 1 1 36 36 ILE HG23 H 1 0.86 0.05 . 1 . . . . . . . . 5386 1 362 . 1 1 37 37 SER N N 15 126.94 0.5 . 1 . . . . . . . . 5386 1 363 . 1 1 37 37 SER H H 1 9.59 0.05 . 1 . . . . . . . . 5386 1 364 . 1 1 37 37 SER CA C 13 57.22 0.5 . 1 . . . . . . . . 5386 1 365 . 1 1 37 37 SER HA H 1 5.10 0.05 . 1 . . . . . . . . 5386 1 366 . 1 1 37 37 SER CB C 13 66.91 0.5 . 1 . . . . . . . . 5386 1 367 . 1 1 37 37 SER HB2 H 1 4.54 0.05 . 2 . . . . . . . . 5386 1 368 . 1 1 37 37 SER HB3 H 1 4.21 0.05 . 2 . . . . . . . . 5386 1 369 . 1 1 38 38 THR N N 15 112.61 0.5 . 1 . . . . . . . . 5386 1 370 . 1 1 38 38 THR H H 1 8.84 0.05 . 1 . . . . . . . . 5386 1 371 . 1 1 38 38 THR CA C 13 66.31 0.5 . 1 . . . . . . . . 5386 1 372 . 1 1 38 38 THR HA H 1 3.71 0.05 . 1 . . . . . . . . 5386 1 373 . 1 1 38 38 THR CB C 13 67.92 0.5 . 1 . . . . . . . . 5386 1 374 . 1 1 38 38 THR HB H 1 4.21 0.05 . 1 . . . . . . . . 5386 1 375 . 1 1 38 38 THR CG2 C 13 22.73 0.5 . 1 . . . . . . . . 5386 1 376 . 1 1 38 38 THR HG21 H 1 1.28 0.05 . 1 . . . . . . . . 5386 1 377 . 1 1 38 38 THR HG22 H 1 1.28 0.05 . 1 . . . . . . . . 5386 1 378 . 1 1 38 38 THR HG23 H 1 1.28 0.05 . 1 . . . . . . . . 5386 1 379 . 1 1 39 39 LYS N N 15 123.20 0.5 . 1 . . . . . . . . 5386 1 380 . 1 1 39 39 LYS H H 1 8.04 0.05 . 1 . . . . . . . . 5386 1 381 . 1 1 39 39 LYS CA C 13 59.94 0.5 . 1 . . . . . . . . 5386 1 382 . 1 1 39 39 LYS HA H 1 4.05 0.05 . 1 . . . . . . . . 5386 1 383 . 1 1 39 39 LYS CB C 13 32.22 0.5 . 1 . . . . . . . . 5386 1 384 . 1 1 39 39 LYS HB2 H 1 1.84 0.05 . 2 . . . . . . . . 5386 1 385 . 1 1 39 39 LYS HB3 H 1 1.72 0.05 . 2 . . . . . . . . 5386 1 386 . 1 1 39 39 LYS CG C 13 24.58 0.5 . 1 . . . . . . . . 5386 1 387 . 1 1 39 39 LYS HG2 H 1 1.49 0.05 . 2 . . . . . . . . 5386 1 388 . 1 1 39 39 LYS HG3 H 1 1.31 0.05 . 2 . . . . . . . . 5386 1 389 . 1 1 39 39 LYS CE C 13 41.94 0.5 . 1 . . . . . . . . 5386 1 390 . 1 1 39 39 LYS HE2 H 1 3.03 0.05 . 2 . . . . . . . . 5386 1 391 . 1 1 40 40 GLU N N 15 120.02 0.5 . 1 . . . . . . . . 5386 1 392 . 1 1 40 40 GLU H H 1 7.62 0.05 . 1 . . . . . . . . 5386 1 393 . 1 1 40 40 GLU CA C 13 60.69 0.5 . 1 . . . . . . . . 5386 1 394 . 1 1 40 40 GLU HA H 1 4.16 0.05 . 1 . . . . . . . . 5386 1 395 . 1 1 40 40 GLU CB C 13 30.18 0.5 . 1 . . . . . . . . 5386 1 396 . 1 1 40 40 GLU HB2 H 1 2.41 0.05 . 2 . . . . . . . . 5386 1 397 . 1 1 40 40 GLU CG C 13 33.61 0.5 . 1 . . . . . . . . 5386 1 398 . 1 1 40 40 GLU HG2 H 1 2.54 0.05 . 2 . . . . . . . . 5386 1 399 . 1 1 41 41 LEU N N 15 119.22 0.5 . 1 . . . . . . . . 5386 1 400 . 1 1 41 41 LEU H H 1 8.16 0.05 . 1 . . . . . . . . 5386 1 401 . 1 1 41 41 LEU CA C 13 57.80 0.5 . 1 . . . . . . . . 5386 1 402 . 1 1 41 41 LEU HA H 1 4.04 0.05 . 1 . . . . . . . . 5386 1 403 . 1 1 41 41 LEU CB C 13 42.59 0.5 . 1 . . . . . . . . 5386 1 404 . 1 1 41 41 LEU HB2 H 1 1.59 0.05 . 2 . . . . . . . . 5386 1 405 . 1 1 41 41 LEU HB3 H 1 1.29 0.05 . 2 . . . . . . . . 5386 1 406 . 1 1 41 41 LEU CG C 13 26.60 0.5 . 1 . . . . . . . . 5386 1 407 . 1 1 41 41 LEU HG H 1 1.44 0.05 . 1 . . . . . . . . 5386 1 408 . 1 1 41 41 LEU CD1 C 13 26.50 0.5 . 1 . . . . . . . . 5386 1 409 . 1 1 41 41 LEU HD11 H 1 0.72 0.05 . 2 . . . . . . . . 5386 1 410 . 1 1 41 41 LEU HD12 H 1 0.72 0.05 . 2 . . . . . . . . 5386 1 411 . 1 1 41 41 LEU HD13 H 1 0.72 0.05 . 2 . . . . . . . . 5386 1 412 . 1 1 41 41 LEU CD2 C 13 23.61 0.5 . 1 . . . . . . . . 5386 1 413 . 1 1 41 41 LEU HD21 H 1 0.65 0.05 . 2 . . . . . . . . 5386 1 414 . 1 1 41 41 LEU HD22 H 1 0.65 0.05 . 2 . . . . . . . . 5386 1 415 . 1 1 41 41 LEU HD23 H 1 0.65 0.05 . 2 . . . . . . . . 5386 1 416 . 1 1 42 42 GLY N N 15 106.20 0.5 . 1 . . . . . . . . 5386 1 417 . 1 1 42 42 GLY H H 1 8.48 0.05 . 1 . . . . . . . . 5386 1 418 . 1 1 42 42 GLY CA C 13 48.15 0.5 . 1 . . . . . . . . 5386 1 419 . 1 1 42 42 GLY HA2 H 1 3.95 0.05 . 2 . . . . . . . . 5386 1 420 . 1 1 42 42 GLY HA3 H 1 3.54 0.05 . 2 . . . . . . . . 5386 1 421 . 1 1 43 43 LYS N N 15 121.30 0.5 . 1 . . . . . . . . 5386 1 422 . 1 1 43 43 LYS H H 1 7.34 0.05 . 1 . . . . . . . . 5386 1 423 . 1 1 43 43 LYS CA C 13 59.95 0.5 . 1 . . . . . . . . 5386 1 424 . 1 1 43 43 LYS HA H 1 4.00 0.05 . 1 . . . . . . . . 5386 1 425 . 1 1 43 43 LYS CB C 13 32.41 0.5 . 1 . . . . . . . . 5386 1 426 . 1 1 43 43 LYS HB2 H 1 1.97 0.05 . 2 . . . . . . . . 5386 1 427 . 1 1 43 43 LYS CG C 13 25.26 0.5 . 1 . . . . . . . . 5386 1 428 . 1 1 43 43 LYS HG2 H 1 1.41 0.05 . 2 . . . . . . . . 5386 1 429 . 1 1 44 44 VAL N N 15 119.75 0.5 . 1 . . . . . . . . 5386 1 430 . 1 1 44 44 VAL H H 1 7.61 0.05 . 1 . . . . . . . . 5386 1 431 . 1 1 44 44 VAL CA C 13 66.32 0.5 . 1 . . . . . . . . 5386 1 432 . 1 1 44 44 VAL HA H 1 3.55 0.05 . 1 . . . . . . . . 5386 1 433 . 1 1 44 44 VAL CB C 13 31.68 0.5 . 1 . . . . . . . . 5386 1 434 . 1 1 44 44 VAL HB H 1 1.91 0.05 . 1 . . . . . . . . 5386 1 435 . 1 1 44 44 VAL CG2 C 13 22.76 0.5 . 1 . . . . . . . . 5386 1 436 . 1 1 44 44 VAL HG21 H 1 0.54 0.05 . 2 . . . . . . . . 5386 1 437 . 1 1 44 44 VAL HG22 H 1 0.54 0.05 . 2 . . . . . . . . 5386 1 438 . 1 1 44 44 VAL HG23 H 1 0.54 0.05 . 2 . . . . . . . . 5386 1 439 . 1 1 44 44 VAL CG1 C 13 21.14 0.5 . 1 . . . . . . . . 5386 1 440 . 1 1 44 44 VAL HG11 H 1 0.56 0.05 . 2 . . . . . . . . 5386 1 441 . 1 1 44 44 VAL HG12 H 1 0.56 0.05 . 2 . . . . . . . . 5386 1 442 . 1 1 44 44 VAL HG13 H 1 0.56 0.05 . 2 . . . . . . . . 5386 1 443 . 1 1 45 45 MET N N 15 116.46 0.5 . 1 . . . . . . . . 5386 1 444 . 1 1 45 45 MET H H 1 8.45 0.05 . 1 . . . . . . . . 5386 1 445 . 1 1 45 45 MET CA C 13 58.42 0.5 . 1 . . . . . . . . 5386 1 446 . 1 1 45 45 MET HA H 1 4.16 0.05 . 1 . . . . . . . . 5386 1 447 . 1 1 45 45 MET CB C 13 31.20 0.5 . 1 . . . . . . . . 5386 1 448 . 1 1 45 45 MET HB2 H 1 2.13 0.05 . 2 . . . . . . . . 5386 1 449 . 1 1 45 45 MET HB3 H 1 1.69 0.05 . 2 . . . . . . . . 5386 1 450 . 1 1 45 45 MET CG C 13 33.51 0.5 . 1 . . . . . . . . 5386 1 451 . 1 1 45 45 MET HG2 H 1 2.53 0.05 . 2 . . . . . . . . 5386 1 452 . 1 1 45 45 MET CE C 13 17.75 0.5 . 1 . . . . . . . . 5386 1 453 . 1 1 45 45 MET HE1 H 1 1.88 0.05 . 1 . . . . . . . . 5386 1 454 . 1 1 45 45 MET HE2 H 1 1.88 0.05 . 1 . . . . . . . . 5386 1 455 . 1 1 45 45 MET HE3 H 1 1.88 0.05 . 1 . . . . . . . . 5386 1 456 . 1 1 46 46 ARG N N 15 119.22 0.5 . 1 . . . . . . . . 5386 1 457 . 1 1 46 46 ARG H H 1 8.15 0.05 . 1 . . . . . . . . 5386 1 458 . 1 1 46 46 ARG CA C 13 59.34 0.5 . 1 . . . . . . . . 5386 1 459 . 1 1 46 46 ARG HA H 1 4.65 0.05 . 1 . . . . . . . . 5386 1 460 . 1 1 46 46 ARG CB C 13 29.69 0.5 . 1 . . . . . . . . 5386 1 461 . 1 1 46 46 ARG HB2 H 1 1.96 0.05 . 2 . . . . . . . . 5386 1 462 . 1 1 46 46 ARG HB3 H 1 1.79 0.05 . 2 . . . . . . . . 5386 1 463 . 1 1 46 46 ARG CG C 13 28.59 0.5 . 1 . . . . . . . . 5386 1 464 . 1 1 46 46 ARG HG2 H 1 1.90 0.05 . 2 . . . . . . . . 5386 1 465 . 1 1 46 46 ARG HG3 H 1 1.79 0.05 . 2 . . . . . . . . 5386 1 466 . 1 1 46 46 ARG CD C 13 43.53 0.5 . 1 . . . . . . . . 5386 1 467 . 1 1 46 46 ARG HD2 H 1 3.31 0.05 . 2 . . . . . . . . 5386 1 468 . 1 1 46 46 ARG HD3 H 1 3.19 0.05 . 2 . . . . . . . . 5386 1 469 . 1 1 47 47 MET N N 15 122.60 0.5 . 1 . . . . . . . . 5386 1 470 . 1 1 47 47 MET H H 1 7.93 0.05 . 1 . . . . . . . . 5386 1 471 . 1 1 47 47 MET CA C 13 58.97 0.5 . 1 . . . . . . . . 5386 1 472 . 1 1 47 47 MET HA H 1 4.23 0.05 . 1 . . . . . . . . 5386 1 473 . 1 1 47 47 MET CB C 13 32.69 0.5 . 1 . . . . . . . . 5386 1 474 . 1 1 47 47 MET HB2 H 1 2.40 0.05 . 2 . . . . . . . . 5386 1 475 . 1 1 47 47 MET HB3 H 1 2.28 0.05 . 2 . . . . . . . . 5386 1 476 . 1 1 47 47 MET CG C 13 32.35 0.5 . 1 . . . . . . . . 5386 1 477 . 1 1 47 47 MET HG2 H 1 2.78 0.05 . 2 . . . . . . . . 5386 1 478 . 1 1 47 47 MET HG3 H 1 2.62 0.05 . 2 . . . . . . . . 5386 1 479 . 1 1 47 47 MET CE C 13 17.43 0.5 . 1 . . . . . . . . 5386 1 480 . 1 1 47 47 MET HE1 H 1 2.01 0.05 . 1 . . . . . . . . 5386 1 481 . 1 1 47 47 MET HE2 H 1 2.01 0.05 . 1 . . . . . . . . 5386 1 482 . 1 1 47 47 MET HE3 H 1 2.01 0.05 . 1 . . . . . . . . 5386 1 483 . 1 1 48 48 LEU N N 15 117.58 0.5 . 1 . . . . . . . . 5386 1 484 . 1 1 48 48 LEU H H 1 7.50 0.05 . 1 . . . . . . . . 5386 1 485 . 1 1 48 48 LEU CA C 13 54.60 0.5 . 1 . . . . . . . . 5386 1 486 . 1 1 48 48 LEU HA H 1 4.42 0.05 . 1 . . . . . . . . 5386 1 487 . 1 1 48 48 LEU CB C 13 41.81 0.5 . 1 . . . . . . . . 5386 1 488 . 1 1 48 48 LEU HB2 H 1 1.94 0.05 . 2 . . . . . . . . 5386 1 489 . 1 1 48 48 LEU HB3 H 1 1.86 0.05 . 2 . . . . . . . . 5386 1 490 . 1 1 48 48 LEU CG C 13 26.46 0.5 . 1 . . . . . . . . 5386 1 491 . 1 1 48 48 LEU HG H 1 1.93 0.05 . 1 . . . . . . . . 5386 1 492 . 1 1 48 48 LEU CD1 C 13 26.19 0.5 . 1 . . . . . . . . 5386 1 493 . 1 1 48 48 LEU HD11 H 1 0.91 0.05 . 2 . . . . . . . . 5386 1 494 . 1 1 48 48 LEU HD12 H 1 0.91 0.05 . 2 . . . . . . . . 5386 1 495 . 1 1 48 48 LEU HD13 H 1 0.91 0.05 . 2 . . . . . . . . 5386 1 496 . 1 1 48 48 LEU CD2 C 13 22.98 0.5 . 2 . . . . . . . . 5386 1 497 . 1 1 48 48 LEU HD21 H 1 0.85 0.05 . 2 . . . . . . . . 5386 1 498 . 1 1 48 48 LEU HD22 H 1 0.85 0.05 . 2 . . . . . . . . 5386 1 499 . 1 1 48 48 LEU HD23 H 1 0.85 0.05 . 2 . . . . . . . . 5386 1 500 . 1 1 49 49 GLY N N 15 107.57 0.5 . 1 . . . . . . . . 5386 1 501 . 1 1 49 49 GLY H H 1 7.87 0.05 . 1 . . . . . . . . 5386 1 502 . 1 1 49 49 GLY CA C 13 45.79 0.5 . 1 . . . . . . . . 5386 1 503 . 1 1 49 49 GLY HA2 H 1 4.21 0.05 . 2 . . . . . . . . 5386 1 504 . 1 1 49 49 GLY HA3 H 1 3.82 0.05 . 2 . . . . . . . . 5386 1 505 . 1 1 50 50 GLN N N 15 118.64 0.5 . 1 . . . . . . . . 5386 1 506 . 1 1 50 50 GLN H H 1 8.09 0.05 . 1 . . . . . . . . 5386 1 507 . 1 1 50 50 GLN CA C 13 53.85 0.5 . 1 . . . . . . . . 5386 1 508 . 1 1 50 50 GLN HA H 1 4.50 0.05 . 1 . . . . . . . . 5386 1 509 . 1 1 50 50 GLN CB C 13 30.83 0.5 . 1 . . . . . . . . 5386 1 510 . 1 1 50 50 GLN HB2 H 1 2.20 0.05 . 2 . . . . . . . . 5386 1 511 . 1 1 50 50 GLN HB3 H 1 1.65 0.05 . 2 . . . . . . . . 5386 1 512 . 1 1 50 50 GLN CG C 13 33.66 0.5 . 1 . . . . . . . . 5386 1 513 . 1 1 50 50 GLN HG2 H 1 2.20 0.05 . 2 . . . . . . . . 5386 1 514 . 1 1 50 50 GLN NE2 N 15 113.03 0.5 . 1 . . . . . . . . 5386 1 515 . 1 1 50 50 GLN HE21 H 1 7.39 0.05 . 2 . . . . . . . . 5386 1 516 . 1 1 50 50 GLN HE22 H 1 6.79 0.05 . 2 . . . . . . . . 5386 1 517 . 1 1 51 51 ASN N N 15 117.09 0.5 . 1 . . . . . . . . 5386 1 518 . 1 1 51 51 ASN H H 1 8.66 0.05 . 1 . . . . . . . . 5386 1 519 . 1 1 51 51 ASN CA C 13 51.16 0.5 . 1 . . . . . . . . 5386 1 520 . 1 1 51 51 ASN HA H 1 5.17 0.05 . 1 . . . . . . . . 5386 1 521 . 1 1 51 51 ASN CB C 13 39.42 0.5 . 1 . . . . . . . . 5386 1 522 . 1 1 51 51 ASN HB2 H 1 2.77 0.05 . 2 . . . . . . . . 5386 1 523 . 1 1 51 51 ASN HB3 H 1 2.52 0.05 . 2 . . . . . . . . 5386 1 524 . 1 1 51 51 ASN ND2 N 15 112.64 0.5 . 1 . . . . . . . . 5386 1 525 . 1 1 51 51 ASN HD21 H 1 7.52 0.05 . 2 . . . . . . . . 5386 1 526 . 1 1 51 51 ASN HD22 H 1 6.72 0.05 . 2 . . . . . . . . 5386 1 527 . 1 1 52 52 PRO CA C 13 62.33 0.5 . 1 . . . . . . . . 5386 1 528 . 1 1 52 52 PRO CB C 13 32.08 0.5 . 1 . . . . . . . . 5386 1 529 . 1 1 52 52 PRO CG C 13 27.82 0.5 . 1 . . . . . . . . 5386 1 530 . 1 1 52 52 PRO HG2 H 1 1.87 0.05 . 2 . . . . . . . . 5386 1 531 . 1 1 52 52 PRO CD C 13 49.87 0.5 . 1 . . . . . . . . 5386 1 532 . 1 1 52 52 PRO HD2 H 1 3.64 0.05 . 2 . . . . . . . . 5386 1 533 . 1 1 52 52 PRO HD3 H 1 3.29 0.05 . 2 . . . . . . . . 5386 1 534 . 1 1 53 53 THR N N 15 114.00 0.5 . 1 . . . . . . . . 5386 1 535 . 1 1 53 53 THR H H 1 8.85 0.05 . 1 . . . . . . . . 5386 1 536 . 1 1 53 53 THR CA C 13 60.34 0.5 . 1 . . . . . . . . 5386 1 537 . 1 1 53 53 THR HA H 1 4.64 0.05 . 1 . . . . . . . . 5386 1 538 . 1 1 53 53 THR CB C 13 68.25 0.5 . 1 . . . . . . . . 5386 1 539 . 1 1 53 53 THR HB H 1 4.80 0.05 . 1 . . . . . . . . 5386 1 540 . 1 1 53 53 THR CG2 C 13 22.11 0.5 . 1 . . . . . . . . 5386 1 541 . 1 1 53 53 THR HG21 H 1 1.42 0.05 . 1 . . . . . . . . 5386 1 542 . 1 1 53 53 THR HG22 H 1 1.42 0.05 . 1 . . . . . . . . 5386 1 543 . 1 1 53 53 THR HG23 H 1 1.42 0.05 . 1 . . . . . . . . 5386 1 544 . 1 1 54 54 PRO CA C 13 66.13 0.5 . 1 . . . . . . . . 5386 1 545 . 1 1 54 54 PRO HA H 1 4.18 0.05 . 1 . . . . . . . . 5386 1 546 . 1 1 54 54 PRO CB C 13 31.80 0.5 . 1 . . . . . . . . 5386 1 547 . 1 1 54 54 PRO HB2 H 1 2.46 0.05 . 2 . . . . . . . . 5386 1 548 . 1 1 54 54 PRO HB3 H 1 1.94 0.05 . 2 . . . . . . . . 5386 1 549 . 1 1 54 54 PRO CG C 13 28.07 0.5 . 1 . . . . . . . . 5386 1 550 . 1 1 54 54 PRO HG2 H 1 2.26 0.05 . 2 . . . . . . . . 5386 1 551 . 1 1 54 54 PRO HG3 H 1 2.03 0.05 . 2 . . . . . . . . 5386 1 552 . 1 1 54 54 PRO CD C 13 50.36 0.5 . 1 . . . . . . . . 5386 1 553 . 1 1 54 54 PRO HD2 H 1 3.94 0.05 . 2 . . . . . . . . 5386 1 554 . 1 1 55 55 GLU N N 15 117.50 0.5 . 1 . . . . . . . . 5386 1 555 . 1 1 55 55 GLU H H 1 8.81 0.05 . 1 . . . . . . . . 5386 1 556 . 1 1 55 55 GLU CA C 13 60.64 0.5 . 1 . . . . . . . . 5386 1 557 . 1 1 55 55 GLU HA H 1 4.04 0.05 . 1 . . . . . . . . 5386 1 558 . 1 1 55 55 GLU CB C 13 28.95 0.5 . 1 . . . . . . . . 5386 1 559 . 1 1 55 55 GLU HB2 H 1 2.07 0.05 . 2 . . . . . . . . 5386 1 560 . 1 1 55 55 GLU HB3 H 1 1.95 0.05 . 2 . . . . . . . . 5386 1 561 . 1 1 55 55 GLU CG C 13 37.23 0.5 . 1 . . . . . . . . 5386 1 562 . 1 1 55 55 GLU HG2 H 1 2.47 0.05 . 2 . . . . . . . . 5386 1 563 . 1 1 55 55 GLU HG3 H 1 2.32 0.05 . 2 . . . . . . . . 5386 1 564 . 1 1 56 56 GLU N N 15 121.80 0.5 . 1 . . . . . . . . 5386 1 565 . 1 1 56 56 GLU H H 1 7.81 0.05 . 1 . . . . . . . . 5386 1 566 . 1 1 56 56 GLU CA C 13 59.05 0.5 . 1 . . . . . . . . 5386 1 567 . 1 1 56 56 GLU HA H 1 4.01 0.05 . 1 . . . . . . . . 5386 1 568 . 1 1 56 56 GLU CB C 13 30.01 0.5 . 1 . . . . . . . . 5386 1 569 . 1 1 56 56 GLU HB2 H 1 2.38 0.05 . 2 . . . . . . . . 5386 1 570 . 1 1 56 56 GLU HB3 H 1 1.88 0.05 . 2 . . . . . . . . 5386 1 571 . 1 1 57 57 LEU N N 15 118.95 0.5 . 1 . . . . . . . . 5386 1 572 . 1 1 57 57 LEU H H 1 8.14 0.05 . 1 . . . . . . . . 5386 1 573 . 1 1 57 57 LEU CA C 13 57.73 0.5 . 1 . . . . . . . . 5386 1 574 . 1 1 57 57 LEU HA H 1 4.03 0.05 . 1 . . . . . . . . 5386 1 575 . 1 1 57 57 LEU CB C 13 42.66 0.5 . 1 . . . . . . . . 5386 1 576 . 1 1 57 57 LEU HB2 H 1 2.07 0.05 . 2 . . . . . . . . 5386 1 577 . 1 1 57 57 LEU HB3 H 1 1.19 0.05 . 2 . . . . . . . . 5386 1 578 . 1 1 57 57 LEU CG C 13 26.70 0.5 . 1 . . . . . . . . 5386 1 579 . 1 1 57 57 LEU HG H 1 1.74 0.05 . 1 . . . . . . . . 5386 1 580 . 1 1 57 57 LEU CD1 C 13 25.72 0.5 . 1 . . . . . . . . 5386 1 581 . 1 1 57 57 LEU HD11 H 1 0.87 0.05 . 2 . . . . . . . . 5386 1 582 . 1 1 57 57 LEU HD12 H 1 0.87 0.05 . 2 . . . . . . . . 5386 1 583 . 1 1 57 57 LEU HD13 H 1 0.87 0.05 . 2 . . . . . . . . 5386 1 584 . 1 1 57 57 LEU CD2 C 13 23.72 0.5 . 2 . . . . . . . . 5386 1 585 . 1 1 57 57 LEU HD21 H 1 0.75 0.05 . 2 . . . . . . . . 5386 1 586 . 1 1 57 57 LEU HD22 H 1 0.75 0.05 . 2 . . . . . . . . 5386 1 587 . 1 1 57 57 LEU HD23 H 1 0.75 0.05 . 2 . . . . . . . . 5386 1 588 . 1 1 58 58 GLN N N 15 118.31 0.5 . 1 . . . . . . . . 5386 1 589 . 1 1 58 58 GLN H H 1 7.99 0.05 . 1 . . . . . . . . 5386 1 590 . 1 1 58 58 GLN CA C 13 58.24 0.5 . 1 . . . . . . . . 5386 1 591 . 1 1 58 58 GLN HA H 1 3.69 0.05 . 1 . . . . . . . . 5386 1 592 . 1 1 58 58 GLN CB C 13 28.53 0.5 . 1 . . . . . . . . 5386 1 593 . 1 1 58 58 GLN HB2 H 1 2.17 0.05 . 2 . . . . . . . . 5386 1 594 . 1 1 58 58 GLN CG C 13 33.62 0.5 . 1 . . . . . . . . 5386 1 595 . 1 1 58 58 GLN HG2 H 1 2.50 0.05 . 2 . . . . . . . . 5386 1 596 . 1 1 58 58 GLN HG3 H 1 2.40 0.05 . 2 . . . . . . . . 5386 1 597 . 1 1 58 58 GLN NE2 N 15 115.53 0.5 . 1 . . . . . . . . 5386 1 598 . 1 1 58 58 GLN HE21 H 1 8.03 0.05 . 2 . . . . . . . . 5386 1 599 . 1 1 58 58 GLN HE22 H 1 6.70 0.05 . 2 . . . . . . . . 5386 1 600 . 1 1 59 59 GLU N N 15 119.15 0.5 . 1 . . . . . . . . 5386 1 601 . 1 1 59 59 GLU H H 1 7.91 0.05 . 1 . . . . . . . . 5386 1 602 . 1 1 59 59 GLU CA C 13 59.60 0.5 . 1 . . . . . . . . 5386 1 603 . 1 1 59 59 GLU HA H 1 4.07 0.05 . 1 . . . . . . . . 5386 1 604 . 1 1 59 59 GLU CB C 13 29.50 0.5 . 1 . . . . . . . . 5386 1 605 . 1 1 59 59 GLU HB2 H 1 2.16 0.05 . 2 . . . . . . . . 5386 1 606 . 1 1 59 59 GLU HB3 H 1 2.08 0.05 . 2 . . . . . . . . 5386 1 607 . 1 1 59 59 GLU CG C 13 36.09 0.5 . 1 . . . . . . . . 5386 1 608 . 1 1 59 59 GLU HG2 H 1 2.46 0.05 . 2 . . . . . . . . 5386 1 609 . 1 1 59 59 GLU HG3 H 1 2.29 0.05 . 2 . . . . . . . . 5386 1 610 . 1 1 60 60 MET N N 15 117.90 0.5 . 1 . . . . . . . . 5386 1 611 . 1 1 60 60 MET H H 1 7.69 0.05 . 1 . . . . . . . . 5386 1 612 . 1 1 60 60 MET CA C 13 59.49 0.5 . 1 . . . . . . . . 5386 1 613 . 1 1 60 60 MET HA H 1 4.06 0.05 . 1 . . . . . . . . 5386 1 614 . 1 1 60 60 MET CB C 13 33.78 0.5 . 1 . . . . . . . . 5386 1 615 . 1 1 60 60 MET HB2 H 1 2.28 0.05 . 2 . . . . . . . . 5386 1 616 . 1 1 60 60 MET HB3 H 1 1.95 0.05 . 2 . . . . . . . . 5386 1 617 . 1 1 60 60 MET CG C 13 33.27 0.5 . 1 . . . . . . . . 5386 1 618 . 1 1 60 60 MET HG2 H 1 2.86 0.05 . 2 . . . . . . . . 5386 1 619 . 1 1 60 60 MET HG3 H 1 2.49 0.05 . 2 . . . . . . . . 5386 1 620 . 1 1 60 60 MET CE C 13 17.89 0.5 . 1 . . . . . . . . 5386 1 621 . 1 1 60 60 MET HE1 H 1 2.01 0.05 . 1 . . . . . . . . 5386 1 622 . 1 1 60 60 MET HE2 H 1 2.01 0.05 . 1 . . . . . . . . 5386 1 623 . 1 1 60 60 MET HE3 H 1 2.01 0.05 . 1 . . . . . . . . 5386 1 624 . 1 1 61 61 ILE N N 15 118.27 0.5 . 1 . . . . . . . . 5386 1 625 . 1 1 61 61 ILE H H 1 7.49 0.05 . 1 . . . . . . . . 5386 1 626 . 1 1 61 61 ILE CA C 13 63.66 0.5 . 1 . . . . . . . . 5386 1 627 . 1 1 61 61 ILE HA H 1 3.54 0.05 . 1 . . . . . . . . 5386 1 628 . 1 1 61 61 ILE CB C 13 36.92 0.5 . 1 . . . . . . . . 5386 1 629 . 1 1 61 61 ILE HB H 1 2.04 0.05 . 1 . . . . . . . . 5386 1 630 . 1 1 61 61 ILE CG1 C 13 28.59 0.5 . 2 . . . . . . . . 5386 1 631 . 1 1 61 61 ILE HG12 H 1 1.50 0.05 . 1 . . . . . . . . 5386 1 632 . 1 1 61 61 ILE HG13 H 1 1.25 0.05 . 1 . . . . . . . . 5386 1 633 . 1 1 61 61 ILE CD1 C 13 11.73 0.5 . 1 . . . . . . . . 5386 1 634 . 1 1 61 61 ILE HD11 H 1 0.65 0.05 . 1 . . . . . . . . 5386 1 635 . 1 1 61 61 ILE HD12 H 1 0.65 0.05 . 1 . . . . . . . . 5386 1 636 . 1 1 61 61 ILE HD13 H 1 0.65 0.05 . 1 . . . . . . . . 5386 1 637 . 1 1 61 61 ILE CG2 C 13 16.25 0.5 . 1 . . . . . . . . 5386 1 638 . 1 1 61 61 ILE HG21 H 1 0.77 0.05 . 1 . . . . . . . . 5386 1 639 . 1 1 61 61 ILE HG22 H 1 0.77 0.05 . 1 . . . . . . . . 5386 1 640 . 1 1 61 61 ILE HG23 H 1 0.77 0.05 . 1 . . . . . . . . 5386 1 641 . 1 1 62 62 ASP N N 15 119.80 0.5 . 1 . . . . . . . . 5386 1 642 . 1 1 62 62 ASP H H 1 8.73 0.05 . 1 . . . . . . . . 5386 1 643 . 1 1 62 62 ASP CA C 13 57.58 0.5 . 1 . . . . . . . . 5386 1 644 . 1 1 62 62 ASP HA H 1 4.33 0.05 . 1 . . . . . . . . 5386 1 645 . 1 1 62 62 ASP CB C 13 40.31 0.5 . 1 . . . . . . . . 5386 1 646 . 1 1 62 62 ASP HB2 H 1 2.79 0.05 . 2 . . . . . . . . 5386 1 647 . 1 1 62 62 ASP HB3 H 1 2.68 0.05 . 2 . . . . . . . . 5386 1 648 . 1 1 63 63 GLU N N 15 116.25 0.5 . 1 . . . . . . . . 5386 1 649 . 1 1 63 63 GLU H H 1 7.57 0.05 . 1 . . . . . . . . 5386 1 650 . 1 1 63 63 GLU CA C 13 58.69 0.5 . 1 . . . . . . . . 5386 1 651 . 1 1 63 63 GLU HA H 1 4.08 0.05 . 1 . . . . . . . . 5386 1 652 . 1 1 63 63 GLU CB C 13 30.40 0.5 . 1 . . . . . . . . 5386 1 653 . 1 1 63 63 GLU HB2 H 1 2.17 0.05 . 2 . . . . . . . . 5386 1 654 . 1 1 63 63 GLU HB3 H 1 2.03 0.05 . 2 . . . . . . . . 5386 1 655 . 1 1 63 63 GLU CG C 13 36.13 0.5 . 1 . . . . . . . . 5386 1 656 . 1 1 63 63 GLU HG2 H 1 2.44 0.05 . 2 . . . . . . . . 5386 1 657 . 1 1 63 63 GLU HG3 H 1 2.30 0.05 . 2 . . . . . . . . 5386 1 658 . 1 1 64 64 VAL N N 15 111.65 0.5 . 1 . . . . . . . . 5386 1 659 . 1 1 64 64 VAL H H 1 7.29 0.05 . 1 . . . . . . . . 5386 1 660 . 1 1 64 64 VAL CA C 13 61.15 0.5 . 1 . . . . . . . . 5386 1 661 . 1 1 64 64 VAL HA H 1 4.33 0.05 . 1 . . . . . . . . 5386 1 662 . 1 1 64 64 VAL CB C 13 32.88 0.5 . 1 . . . . . . . . 5386 1 663 . 1 1 64 64 VAL HB H 1 2.23 0.05 . 1 . . . . . . . . 5386 1 664 . 1 1 64 64 VAL CG2 C 13 21.18 0.5 . 1 . . . . . . . . 5386 1 665 . 1 1 64 64 VAL HG21 H 1 0.94 0.05 . 2 . . . . . . . . 5386 1 666 . 1 1 64 64 VAL HG22 H 1 0.94 0.05 . 2 . . . . . . . . 5386 1 667 . 1 1 64 64 VAL HG23 H 1 0.94 0.05 . 2 . . . . . . . . 5386 1 668 . 1 1 64 64 VAL CG1 C 13 22.52 0.5 . 1 . . . . . . . . 5386 1 669 . 1 1 64 64 VAL HG11 H 1 0.81 0.05 . 2 . . . . . . . . 5386 1 670 . 1 1 64 64 VAL HG12 H 1 0.81 0.05 . 2 . . . . . . . . 5386 1 671 . 1 1 64 64 VAL HG13 H 1 0.81 0.05 . 2 . . . . . . . . 5386 1 672 . 1 1 65 65 ASP N N 15 121.55 0.5 . 1 . . . . . . . . 5386 1 673 . 1 1 65 65 ASP H H 1 7.80 0.05 . 1 . . . . . . . . 5386 1 674 . 1 1 65 65 ASP CA C 13 53.51 0.5 . 1 . . . . . . . . 5386 1 675 . 1 1 65 65 ASP HA H 1 4.55 0.05 . 1 . . . . . . . . 5386 1 676 . 1 1 65 65 ASP CB C 13 40.85 0.5 . 1 . . . . . . . . 5386 1 677 . 1 1 65 65 ASP HB2 H 1 2.80 0.05 . 2 . . . . . . . . 5386 1 678 . 1 1 65 65 ASP HB3 H 1 2.44 0.05 . 2 . . . . . . . . 5386 1 679 . 1 1 66 66 GLU N N 15 128.20 0.5 . 1 . . . . . . . . 5386 1 680 . 1 1 66 66 GLU H H 1 8.27 0.05 . 1 . . . . . . . . 5386 1 681 . 1 1 66 66 GLU CA C 13 58.34 0.5 . 1 . . . . . . . . 5386 1 682 . 1 1 66 66 GLU HA H 1 4.23 0.05 . 1 . . . . . . . . 5386 1 683 . 1 1 66 66 GLU CB C 13 30.96 0.5 . 1 . . . . . . . . 5386 1 684 . 1 1 66 66 GLU HB2 H 1 2.20 0.05 . 2 . . . . . . . . 5386 1 685 . 1 1 66 66 GLU HB3 H 1 2.10 0.05 . 2 . . . . . . . . 5386 1 686 . 1 1 66 66 GLU CG C 13 35.97 0.5 . 1 . . . . . . . . 5386 1 687 . 1 1 66 66 GLU HG2 H 1 2.43 0.05 . 2 . . . . . . . . 5386 1 688 . 1 1 66 66 GLU HG3 H 1 2.31 0.05 . 2 . . . . . . . . 5386 1 689 . 1 1 67 67 ASP N N 15 115.18 0.5 . 1 . . . . . . . . 5386 1 690 . 1 1 67 67 ASP H H 1 8.05 0.05 . 1 . . . . . . . . 5386 1 691 . 1 1 67 67 ASP CA C 13 52.62 0.5 . 1 . . . . . . . . 5386 1 692 . 1 1 67 67 ASP HA H 1 4.72 0.05 . 1 . . . . . . . . 5386 1 693 . 1 1 67 67 ASP CB C 13 40.33 0.5 . 1 . . . . . . . . 5386 1 694 . 1 1 67 67 ASP HB2 H 1 3.14 0.05 . 2 . . . . . . . . 5386 1 695 . 1 1 67 67 ASP HB3 H 1 2.76 0.05 . 2 . . . . . . . . 5386 1 696 . 1 1 68 68 GLY N N 15 109.25 0.5 . 1 . . . . . . . . 5386 1 697 . 1 1 68 68 GLY H H 1 7.78 0.05 . 1 . . . . . . . . 5386 1 698 . 1 1 68 68 GLY CA C 13 47.09 0.5 . 1 . . . . . . . . 5386 1 699 . 1 1 68 68 GLY HA2 H 1 3.92 0.05 . 2 . . . . . . . . 5386 1 700 . 1 1 68 68 GLY HA3 H 1 3.79 0.05 . 2 . . . . . . . . 5386 1 701 . 1 1 69 69 SER N N 15 117.21 0.5 . 1 . . . . . . . . 5386 1 702 . 1 1 69 69 SER H H 1 8.54 0.05 . 1 . . . . . . . . 5386 1 703 . 1 1 69 69 SER CA C 13 60.21 0.5 . 1 . . . . . . . . 5386 1 704 . 1 1 69 69 SER HA H 1 4.23 0.05 . 1 . . . . . . . . 5386 1 705 . 1 1 69 69 SER CB C 13 64.79 0.5 . 1 . . . . . . . . 5386 1 706 . 1 1 69 69 SER HB2 H 1 4.23 0.05 . 2 . . . . . . . . 5386 1 707 . 1 1 69 69 SER HB3 H 1 4.04 0.05 . 2 . . . . . . . . 5386 1 708 . 1 1 70 70 GLY N N 15 116.24 0.5 . 1 . . . . . . . . 5386 1 709 . 1 1 70 70 GLY H H 1 10.72 0.05 . 1 . . . . . . . . 5386 1 710 . 1 1 70 70 GLY CA C 13 45.59 0.5 . 1 . . . . . . . . 5386 1 711 . 1 1 70 70 GLY HA2 H 1 3.54 0.05 . 2 . . . . . . . . 5386 1 712 . 1 1 70 70 GLY HA3 H 1 4.27 0.05 . 2 . . . . . . . . 5386 1 713 . 1 1 71 71 THR N N 15 107.53 0.5 . 1 . . . . . . . . 5386 1 714 . 1 1 71 71 THR H H 1 7.63 0.05 . 1 . . . . . . . . 5386 1 715 . 1 1 71 71 THR CA C 13 58.33 0.5 . 1 . . . . . . . . 5386 1 716 . 1 1 71 71 THR HA H 1 4.94 0.05 . 1 . . . . . . . . 5386 1 717 . 1 1 71 71 THR CB C 13 73.75 0.5 . 1 . . . . . . . . 5386 1 718 . 1 1 71 71 THR HB H 1 3.83 0.05 . 1 . . . . . . . . 5386 1 719 . 1 1 71 71 THR CG2 C 13 22.53 0.5 . 1 . . . . . . . . 5386 1 720 . 1 1 71 71 THR HG21 H 1 1.15 0.05 . 1 . . . . . . . . 5386 1 721 . 1 1 71 71 THR HG22 H 1 1.15 0.05 . 1 . . . . . . . . 5386 1 722 . 1 1 71 71 THR HG23 H 1 1.15 0.05 . 1 . . . . . . . . 5386 1 723 . 1 1 72 72 VAL N N 15 127.10 0.5 . 1 . . . . . . . . 5386 1 724 . 1 1 72 72 VAL H H 1 9.72 0.05 . 1 . . . . . . . . 5386 1 725 . 1 1 72 72 VAL CA C 13 61.68 0.5 . 1 . . . . . . . . 5386 1 726 . 1 1 72 72 VAL HA H 1 5.06 0.05 . 1 . . . . . . . . 5386 1 727 . 1 1 72 72 VAL CB C 13 34.02 0.5 . 1 . . . . . . . . 5386 1 728 . 1 1 72 72 VAL HB H 1 2.26 0.05 . 1 . . . . . . . . 5386 1 729 . 1 1 72 72 VAL CG2 C 13 21.68 0.5 . 1 . . . . . . . . 5386 1 730 . 1 1 72 72 VAL HG21 H 1 1.25 0.05 . 2 . . . . . . . . 5386 1 731 . 1 1 72 72 VAL HG22 H 1 1.25 0.05 . 2 . . . . . . . . 5386 1 732 . 1 1 72 72 VAL HG23 H 1 1.25 0.05 . 2 . . . . . . . . 5386 1 733 . 1 1 72 72 VAL CG1 C 13 23.23 0.5 . 1 . . . . . . . . 5386 1 734 . 1 1 72 72 VAL HG11 H 1 0.98 0.05 . 2 . . . . . . . . 5386 1 735 . 1 1 72 72 VAL HG12 H 1 0.98 0.05 . 2 . . . . . . . . 5386 1 736 . 1 1 72 72 VAL HG13 H 1 0.98 0.05 . 2 . . . . . . . . 5386 1 737 . 1 1 73 73 ASP N N 15 129.50 0.5 . 1 . . . . . . . . 5386 1 738 . 1 1 73 73 ASP H H 1 8.92 0.05 . 1 . . . . . . . . 5386 1 739 . 1 1 73 73 ASP CA C 13 52.38 0.5 . 1 . . . . . . . . 5386 1 740 . 1 1 73 73 ASP HA H 1 5.19 0.05 . 1 . . . . . . . . 5386 1 741 . 1 1 73 73 ASP CB C 13 42.24 0.5 . 1 . . . . . . . . 5386 1 742 . 1 1 73 73 ASP HB2 H 1 3.32 0.05 . 2 . . . . . . . . 5386 1 743 . 1 1 73 73 ASP HB3 H 1 2.80 0.05 . 2 . . . . . . . . 5386 1 744 . 1 1 74 74 PHE N N 15 118.48 0.5 . 1 . . . . . . . . 5386 1 745 . 1 1 74 74 PHE H H 1 8.52 0.05 . 1 . . . . . . . . 5386 1 746 . 1 1 74 74 PHE CA C 13 61.01 0.5 . 1 . . . . . . . . 5386 1 747 . 1 1 74 74 PHE HA H 1 3.35 0.05 . 1 . . . . . . . . 5386 1 748 . 1 1 74 74 PHE CB C 13 38.38 0.5 . 1 . . . . . . . . 5386 1 749 . 1 1 74 74 PHE HB2 H 1 2.53 0.05 . 2 . . . . . . . . 5386 1 750 . 1 1 74 74 PHE HB3 H 1 2.28 0.05 . 2 . . . . . . . . 5386 1 751 . 1 1 74 74 PHE CD1 C 13 131.90 0.5 . 1 . . . . . . . . 5386 1 752 . 1 1 74 74 PHE HD1 H 1 6.68 0.05 . 1 . . . . . . . . 5386 1 753 . 1 1 74 74 PHE CE1 C 13 130.43 0.5 . 1 . . . . . . . . 5386 1 754 . 1 1 74 74 PHE HE1 H 1 7.15 0.05 . 1 . . . . . . . . 5386 1 755 . 1 1 74 74 PHE CE2 C 13 130.43 0.5 . 1 . . . . . . . . 5386 1 756 . 1 1 74 74 PHE HE2 H 1 7.15 0.05 . 1 . . . . . . . . 5386 1 757 . 1 1 74 74 PHE CD2 C 13 131.90 0.5 . 1 . . . . . . . . 5386 1 758 . 1 1 74 74 PHE HD2 H 1 6.68 0.05 . 1 . . . . . . . . 5386 1 759 . 1 1 75 75 ASP N N 15 118.51 0.5 . 1 . . . . . . . . 5386 1 760 . 1 1 75 75 ASP H H 1 7.70 0.05 . 1 . . . . . . . . 5386 1 761 . 1 1 75 75 ASP CA C 13 58.07 0.5 . 1 . . . . . . . . 5386 1 762 . 1 1 75 75 ASP HA H 1 4.01 0.05 . 1 . . . . . . . . 5386 1 763 . 1 1 75 75 ASP CB C 13 40.41 0.5 . 1 . . . . . . . . 5386 1 764 . 1 1 75 75 ASP HB2 H 1 2.73 0.05 . 2 . . . . . . . . 5386 1 765 . 1 1 75 75 ASP HB3 H 1 2.54 0.05 . 2 . . . . . . . . 5386 1 766 . 1 1 76 76 GLU N N 15 120.61 0.5 . 1 . . . . . . . . 5386 1 767 . 1 1 76 76 GLU H H 1 8.44 0.05 . 1 . . . . . . . . 5386 1 768 . 1 1 76 76 GLU CA C 13 58.45 0.5 . 1 . . . . . . . . 5386 1 769 . 1 1 76 76 GLU HA H 1 3.98 0.05 . 1 . . . . . . . . 5386 1 770 . 1 1 76 76 GLU CB C 13 30.13 0.5 . 1 . . . . . . . . 5386 1 771 . 1 1 76 76 GLU HB2 H 1 2.04 0.05 . 2 . . . . . . . . 5386 1 772 . 1 1 76 76 GLU CG C 13 37.13 0.5 . 1 . . . . . . . . 5386 1 773 . 1 1 76 76 GLU HG2 H 1 2.93 0.05 . 2 . . . . . . . . 5386 1 774 . 1 1 76 76 GLU HG3 H 1 2.45 0.05 . 2 . . . . . . . . 5386 1 775 . 1 1 77 77 PHE N N 15 123.30 0.5 . 1 . . . . . . . . 5386 1 776 . 1 1 77 77 PHE H H 1 8.82 0.05 . 1 . . . . . . . . 5386 1 777 . 1 1 77 77 PHE CA C 13 61.08 0.5 . 1 . . . . . . . . 5386 1 778 . 1 1 77 77 PHE HA H 1 3.83 0.05 . 1 . . . . . . . . 5386 1 779 . 1 1 77 77 PHE CB C 13 40.02 0.5 . 1 . . . . . . . . 5386 1 780 . 1 1 77 77 PHE HB2 H 1 3.30 0.05 . 2 . . . . . . . . 5386 1 781 . 1 1 77 77 PHE HB3 H 1 3.06 0.05 . 2 . . . . . . . . 5386 1 782 . 1 1 77 77 PHE CD1 C 13 131.43 0.5 . 1 . . . . . . . . 5386 1 783 . 1 1 77 77 PHE HD1 H 1 6.92 0.05 . 1 . . . . . . . . 5386 1 784 . 1 1 77 77 PHE HE1 H 1 7.27 0.05 . 1 . . . . . . . . 5386 1 785 . 1 1 77 77 PHE HE2 H 1 7.27 0.05 . 1 . . . . . . . . 5386 1 786 . 1 1 77 77 PHE CD2 C 13 131.43 0.5 . 1 . . . . . . . . 5386 1 787 . 1 1 77 77 PHE HD2 H 1 6.92 0.05 . 1 . . . . . . . . 5386 1 788 . 1 1 78 78 LEU N N 15 119.85 0.5 . 1 . . . . . . . . 5386 1 789 . 1 1 78 78 LEU H H 1 8.27 0.05 . 1 . . . . . . . . 5386 1 790 . 1 1 78 78 LEU CA C 13 58.05 0.5 . 1 . . . . . . . . 5386 1 791 . 1 1 78 78 LEU HA H 1 3.37 0.05 . 1 . . . . . . . . 5386 1 792 . 1 1 78 78 LEU CB C 13 41.63 0.5 . 1 . . . . . . . . 5386 1 793 . 1 1 78 78 LEU HB2 H 1 1.61 0.05 . 2 . . . . . . . . 5386 1 794 . 1 1 78 78 LEU HB3 H 1 1.13 0.05 . 2 . . . . . . . . 5386 1 795 . 1 1 78 78 LEU CG C 13 25.91 0.5 . 1 . . . . . . . . 5386 1 796 . 1 1 78 78 LEU HG H 1 1.05 0.05 . 1 . . . . . . . . 5386 1 797 . 1 1 78 78 LEU CD1 C 13 24.46 0.5 . 1 . . . . . . . . 5386 1 798 . 1 1 78 78 LEU HD11 H 1 0.69 0.05 . 2 . . . . . . . . 5386 1 799 . 1 1 78 78 LEU HD12 H 1 0.69 0.05 . 2 . . . . . . . . 5386 1 800 . 1 1 78 78 LEU HD13 H 1 0.69 0.05 . 2 . . . . . . . . 5386 1 801 . 1 1 78 78 LEU CD2 C 13 25.72 0.5 . 1 . . . . . . . . 5386 1 802 . 1 1 78 78 LEU HD21 H 1 0.58 0.05 . 2 . . . . . . . . 5386 1 803 . 1 1 78 78 LEU HD22 H 1 0.58 0.05 . 2 . . . . . . . . 5386 1 804 . 1 1 78 78 LEU HD23 H 1 0.58 0.05 . 2 . . . . . . . . 5386 1 805 . 1 1 79 79 VAL N N 15 117.97 0.5 . 1 . . . . . . . . 5386 1 806 . 1 1 79 79 VAL H H 1 7.23 0.05 . 1 . . . . . . . . 5386 1 807 . 1 1 79 79 VAL CA C 13 66.73 0.5 . 1 . . . . . . . . 5386 1 808 . 1 1 79 79 VAL HA H 1 3.25 0.05 . 1 . . . . . . . . 5386 1 809 . 1 1 79 79 VAL CB C 13 31.32 0.5 . 1 . . . . . . . . 5386 1 810 . 1 1 79 79 VAL HB H 1 2.07 0.05 . 1 . . . . . . . . 5386 1 811 . 1 1 79 79 VAL CG2 C 13 23.61 0.5 . 1 . . . . . . . . 5386 1 812 . 1 1 79 79 VAL HG21 H 1 0.99 0.05 . 2 . . . . . . . . 5386 1 813 . 1 1 79 79 VAL HG22 H 1 0.99 0.05 . 2 . . . . . . . . 5386 1 814 . 1 1 79 79 VAL HG23 H 1 0.99 0.05 . 2 . . . . . . . . 5386 1 815 . 1 1 79 79 VAL CG1 C 13 21.54 0.5 . 1 . . . . . . . . 5386 1 816 . 1 1 79 79 VAL HG11 H 1 0.68 0.05 . 2 . . . . . . . . 5386 1 817 . 1 1 79 79 VAL HG12 H 1 0.68 0.05 . 2 . . . . . . . . 5386 1 818 . 1 1 79 79 VAL HG13 H 1 0.68 0.05 . 2 . . . . . . . . 5386 1 819 . 1 1 80 80 MET N N 15 119.60 0.5 . 1 . . . . . . . . 5386 1 820 . 1 1 80 80 MET H H 1 7.53 0.05 . 1 . . . . . . . . 5386 1 821 . 1 1 80 80 MET CA C 13 59.18 0.5 . 1 . . . . . . . . 5386 1 822 . 1 1 80 80 MET HA H 1 3.65 0.05 . 1 . . . . . . . . 5386 1 823 . 1 1 80 80 MET CB C 13 32.12 0.5 . 1 . . . . . . . . 5386 1 824 . 1 1 80 80 MET HB2 H 1 1.85 0.05 . 2 . . . . . . . . 5386 1 825 . 1 1 80 80 MET CG C 13 31.12 0.5 . 1 . . . . . . . . 5386 1 826 . 1 1 80 80 MET HG2 H 1 2.27 0.05 . 2 . . . . . . . . 5386 1 827 . 1 1 80 80 MET HG3 H 1 2.00 0.05 . 2 . . . . . . . . 5386 1 828 . 1 1 80 80 MET CE C 13 41.37 0.5 . 1 . . . . . . . . 5386 1 829 . 1 1 80 80 MET HE1 H 1 1.35 0.05 . 1 . . . . . . . . 5386 1 830 . 1 1 80 80 MET HE2 H 1 1.35 0.05 . 1 . . . . . . . . 5386 1 831 . 1 1 80 80 MET HE3 H 1 1.35 0.05 . 1 . . . . . . . . 5386 1 832 . 1 1 81 81 MET N N 15 117.64 0.5 . 1 . . . . . . . . 5386 1 833 . 1 1 81 81 MET H H 1 7.95 0.05 . 1 . . . . . . . . 5386 1 834 . 1 1 81 81 MET CA C 13 56.61 0.5 . 1 . . . . . . . . 5386 1 835 . 1 1 81 81 MET HA H 1 3.99 0.05 . 1 . . . . . . . . 5386 1 836 . 1 1 81 81 MET CB C 13 31.39 0.5 . 1 . . . . . . . . 5386 1 837 . 1 1 81 81 MET HB2 H 1 1.46 0.05 . 2 . . . . . . . . 5386 1 838 . 1 1 81 81 MET HB3 H 1 1.03 0.05 . 2 . . . . . . . . 5386 1 839 . 1 1 81 81 MET CG C 13 31.96 0.5 . 1 . . . . . . . . 5386 1 840 . 1 1 81 81 MET HG2 H 1 1.27 0.05 . 2 . . . . . . . . 5386 1 841 . 1 1 81 81 MET HG3 H 1 1.47 0.05 . 2 . . . . . . . . 5386 1 842 . 1 1 81 81 MET CE C 13 17.80 0.5 . 1 . . . . . . . . 5386 1 843 . 1 1 81 81 MET HE1 H 1 2.01 0.05 . 1 . . . . . . . . 5386 1 844 . 1 1 81 81 MET HE2 H 1 2.01 0.05 . 1 . . . . . . . . 5386 1 845 . 1 1 81 81 MET HE3 H 1 2.01 0.05 . 1 . . . . . . . . 5386 1 846 . 1 1 82 82 VAL N N 15 117.96 0.5 . 1 . . . . . . . . 5386 1 847 . 1 1 82 82 VAL H H 1 8.08 0.05 . 1 . . . . . . . . 5386 1 848 . 1 1 82 82 VAL CA C 13 65.98 0.5 . 1 . . . . . . . . 5386 1 849 . 1 1 82 82 VAL HA H 1 3.82 0.05 . 1 . . . . . . . . 5386 1 850 . 1 1 82 82 VAL CB C 13 31.28 0.5 . 1 . . . . . . . . 5386 1 851 . 1 1 82 82 VAL HB H 1 2.17 0.05 . 1 . . . . . . . . 5386 1 852 . 1 1 82 82 VAL CG2 C 13 22.64 0.5 . 1 . . . . . . . . 5386 1 853 . 1 1 82 82 VAL HG21 H 1 1.08 0.05 . 2 . . . . . . . . 5386 1 854 . 1 1 82 82 VAL HG22 H 1 1.08 0.05 . 2 . . . . . . . . 5386 1 855 . 1 1 82 82 VAL HG23 H 1 1.08 0.05 . 2 . . . . . . . . 5386 1 856 . 1 1 82 82 VAL CG1 C 13 21.94 0.5 . 1 . . . . . . . . 5386 1 857 . 1 1 82 82 VAL HG11 H 1 0.99 0.05 . 2 . . . . . . . . 5386 1 858 . 1 1 82 82 VAL HG12 H 1 0.99 0.05 . 2 . . . . . . . . 5386 1 859 . 1 1 82 82 VAL HG13 H 1 0.99 0.05 . 2 . . . . . . . . 5386 1 860 . 1 1 83 83 ARG N N 15 120.55 0.5 . 1 . . . . . . . . 5386 1 861 . 1 1 83 83 ARG H H 1 8.01 0.05 . 1 . . . . . . . . 5386 1 862 . 1 1 83 83 ARG CA C 13 59.50 0.5 . 1 . . . . . . . . 5386 1 863 . 1 1 83 83 ARG HA H 1 3.85 0.05 . 1 . . . . . . . . 5386 1 864 . 1 1 83 83 ARG CB C 13 30.11 0.5 . 1 . . . . . . . . 5386 1 865 . 1 1 83 83 ARG HB2 H 1 1.76 0.05 . 2 . . . . . . . . 5386 1 866 . 1 1 83 83 ARG HB3 H 1 1.60 0.05 . 2 . . . . . . . . 5386 1 867 . 1 1 83 83 ARG CG C 13 27.48 0.5 . 1 . . . . . . . . 5386 1 868 . 1 1 83 83 ARG HG2 H 1 1.48 0.05 . 2 . . . . . . . . 5386 1 869 . 1 1 83 83 ARG HG3 H 1 1.17 0.05 . 2 . . . . . . . . 5386 1 870 . 1 1 83 83 ARG CD C 13 43.80 0.5 . 1 . . . . . . . . 5386 1 871 . 1 1 83 83 ARG HD2 H 1 2.82 0.05 . 2 . . . . . . . . 5386 1 872 . 1 1 83 83 ARG HD3 H 1 2.75 0.05 . 2 . . . . . . . . 5386 1 873 . 1 1 84 84 CYS N N 15 115.99 0.5 . 1 . . . . . . . . 5386 1 874 . 1 1 84 84 CYS H H 1 7.83 0.05 . 1 . . . . . . . . 5386 1 875 . 1 1 84 84 CYS CA C 13 61.47 0.5 . 1 . . . . . . . . 5386 1 876 . 1 1 84 84 CYS HA H 1 4.33 0.05 . 1 . . . . . . . . 5386 1 877 . 1 1 84 84 CYS CB C 13 27.68 0.5 . 1 . . . . . . . . 5386 1 878 . 1 1 84 84 CYS HB2 H 1 2.94 0.05 . 2 . . . . . . . . 5386 1 879 . 1 1 84 84 CYS HB3 H 1 2.90 0.05 . 2 . . . . . . . . 5386 1 880 . 1 1 85 85 MET N N 15 119.57 0.5 . 1 . . . . . . . . 5386 1 881 . 1 1 85 85 MET H H 1 7.83 0.05 . 1 . . . . . . . . 5386 1 882 . 1 1 85 85 MET CA C 13 57.30 0.5 . 1 . . . . . . . . 5386 1 883 . 1 1 85 85 MET HA H 1 4.34 0.05 . 1 . . . . . . . . 5386 1 884 . 1 1 85 85 MET CB C 13 33.63 0.5 . 1 . . . . . . . . 5386 1 885 . 1 1 85 85 MET HB2 H 1 2.21 0.05 . 2 . . . . . . . . 5386 1 886 . 1 1 85 85 MET CG C 13 32.35 0.5 . 1 . . . . . . . . 5386 1 887 . 1 1 85 85 MET HG2 H 1 2.81 0.05 . 2 . . . . . . . . 5386 1 888 . 1 1 85 85 MET HG3 H 1 2.61 0.05 . 2 . . . . . . . . 5386 1 889 . 1 1 85 85 MET CE C 13 17.43 0.5 . 1 . . . . . . . . 5386 1 890 . 1 1 85 85 MET HE1 H 1 2.12 0.05 . 1 . . . . . . . . 5386 1 891 . 1 1 85 85 MET HE2 H 1 2.12 0.05 . 1 . . . . . . . . 5386 1 892 . 1 1 85 85 MET HE3 H 1 2.12 0.05 . 1 . . . . . . . . 5386 1 893 . 1 1 86 86 LYS N N 15 120.45 0.5 . 1 . . . . . . . . 5386 1 894 . 1 1 86 86 LYS H H 1 7.80 0.05 . 1 . . . . . . . . 5386 1 895 . 1 1 86 86 LYS CA C 13 56.56 0.5 . 1 . . . . . . . . 5386 1 896 . 1 1 86 86 LYS HA H 1 4.33 0.05 . 1 . . . . . . . . 5386 1 897 . 1 1 86 86 LYS CB C 13 33.11 0.5 . 1 . . . . . . . . 5386 1 898 . 1 1 86 86 LYS HB2 H 1 1.94 0.05 . 2 . . . . . . . . 5386 1 899 . 1 1 86 86 LYS HB3 H 1 1.87 0.05 . 2 . . . . . . . . 5386 1 900 . 1 1 86 86 LYS CG C 13 24.57 0.5 . 1 . . . . . . . . 5386 1 901 . 1 1 86 86 LYS HG2 H 1 1.52 0.05 . 2 . . . . . . . . 5386 1 902 . 1 1 86 86 LYS CD C 13 29.01 0.5 . 1 . . . . . . . . 5386 1 903 . 1 1 86 86 LYS HD2 H 1 1.71 0.05 . 2 . . . . . . . . 5386 1 904 . 1 1 86 86 LYS CE C 13 42.07 0.5 . 1 . . . . . . . . 5386 1 905 . 1 1 86 86 LYS HE2 H 1 3.00 0.05 . 2 . . . . . . . . 5386 1 906 . 1 1 87 87 ASP N N 15 122.05 0.5 . 1 . . . . . . . . 5386 1 907 . 1 1 87 87 ASP H H 1 8.19 0.05 . 1 . . . . . . . . 5386 1 908 . 1 1 87 87 ASP CA C 13 54.58 0.5 . 1 . . . . . . . . 5386 1 909 . 1 1 87 87 ASP HA H 1 4.66 0.05 . 1 . . . . . . . . 5386 1 910 . 1 1 87 87 ASP CB C 13 41.39 0.5 . 1 . . . . . . . . 5386 1 911 . 1 1 87 87 ASP HB2 H 1 2.79 0.05 . 2 . . . . . . . . 5386 1 912 . 1 1 87 87 ASP HB3 H 1 2.69 0.05 . 2 . . . . . . . . 5386 1 913 . 1 1 88 88 ASP N N 15 122.11 0.5 . 1 . . . . . . . . 5386 1 914 . 1 1 88 88 ASP H H 1 8.24 0.05 . 1 . . . . . . . . 5386 1 915 . 1 1 88 88 ASP CA C 13 54.02 0.5 . 1 . . . . . . . . 5386 1 916 . 1 1 88 88 ASP HA H 1 4.72 0.05 . 1 . . . . . . . . 5386 1 917 . 1 1 88 88 ASP CB C 13 41.34 0.5 . 1 . . . . . . . . 5386 1 918 . 1 1 88 88 ASP HB2 H 1 2.69 0.05 . 2 . . . . . . . . 5386 1 919 . 1 1 89 89 SER N N 15 121.69 0.5 . 1 . . . . . . . . 5386 1 920 . 1 1 89 89 SER H H 1 7.89 0.05 . 1 . . . . . . . . 5386 1 921 . 1 1 89 89 SER CA C 13 60.28 0.5 . 1 . . . . . . . . 5386 1 922 . 1 1 89 89 SER HA H 1 4.24 0.05 . 1 . . . . . . . . 5386 1 923 . 1 1 89 89 SER CB C 13 64.84 0.5 . 1 . . . . . . . . 5386 1 924 . 1 1 89 89 SER HB2 H 1 3.88 0.05 . 2 . . . . . . . . 5386 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5386 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _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_1 . 5386 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 ARG H H 1 8.00 0.05 . 1 . . . . 147 . . . 5386 2 2 . 2 2 1 1 ARG HA H 1 4.29 0.05 . 1 . . . . 147 . . . 5386 2 3 . 2 2 1 1 ARG HB2 H 1 1.62 0.05 . 2 . . . . 147 . . . 5386 2 4 . 2 2 1 1 ARG HG2 H 1 1.74 0.05 . 2 . . . . 147 . . . 5386 2 5 . 2 2 1 1 ARG HG3 H 1 1.80 0.05 . 2 . . . . 147 . . . 5386 2 6 . 2 2 2 2 ILE H H 1 8.19 0.05 . 1 . . . . 148 . . . 5386 2 7 . 2 2 2 2 ILE HA H 1 4.24 0.05 . 1 . . . . 148 . . . 5386 2 8 . 2 2 2 2 ILE HB H 1 1.86 0.05 . 1 . . . . 148 . . . 5386 2 9 . 2 2 2 2 ILE HG12 H 1 1.48 0.05 . 1 . . . . 148 . . . 5386 2 10 . 2 2 2 2 ILE HD11 H 1 0.91 0.05 . 1 . . . . 148 . . . 5386 2 11 . 2 2 2 2 ILE HD12 H 1 0.91 0.05 . 1 . . . . 148 . . . 5386 2 12 . 2 2 2 2 ILE HD13 H 1 0.91 0.05 . 1 . . . . 148 . . . 5386 2 13 . 2 2 3 3 SER H H 1 8.28 0.05 . 1 . . . . 149 . . . 5386 2 14 . 2 2 3 3 SER HA H 1 4.49 0.05 . 1 . . . . 149 . . . 5386 2 15 . 2 2 3 3 SER HB2 H 1 4.07 0.05 . 2 . . . . 149 . . . 5386 2 16 . 2 2 3 3 SER HB3 H 1 3.92 0.05 . 2 . . . . 149 . . . 5386 2 17 . 2 2 4 4 ALA H H 1 8.62 0.05 . 1 . . . . 150 . . . 5386 2 18 . 2 2 4 4 ALA HA H 1 4.19 0.05 . 1 . . . . 150 . . . 5386 2 19 . 2 2 4 4 ALA HB1 H 1 1.44 0.05 . 1 . . . . 150 . . . 5386 2 20 . 2 2 4 4 ALA HB2 H 1 1.44 0.05 . 1 . . . . 150 . . . 5386 2 21 . 2 2 4 4 ALA HB3 H 1 1.44 0.05 . 1 . . . . 150 . . . 5386 2 22 . 2 2 5 5 ASP H H 1 8.29 0.05 . 1 . . . . 151 . . . 5386 2 23 . 2 2 5 5 ASP HA H 1 4.44 0.05 . 1 . . . . 151 . . . 5386 2 24 . 2 2 5 5 ASP HB2 H 1 2.66 0.05 . 2 . . . . 151 . . . 5386 2 25 . 2 2 6 6 ALA H H 1 8.03 0.05 . 1 . . . . 152 . . . 5386 2 26 . 2 2 6 6 ALA HA H 1 4.17 0.05 . 1 . . . . 152 . . . 5386 2 27 . 2 2 6 6 ALA HB1 H 1 1.48 0.05 . 1 . . . . 152 . . . 5386 2 28 . 2 2 6 6 ALA HB2 H 1 1.48 0.05 . 1 . . . . 152 . . . 5386 2 29 . 2 2 6 6 ALA HB3 H 1 1.48 0.05 . 1 . . . . 152 . . . 5386 2 30 . 2 2 7 7 MET H H 1 8.18 0.05 . 1 . . . . 153 . . . 5386 2 31 . 2 2 7 7 MET HA H 1 4.24 0.05 . 1 . . . . 153 . . . 5386 2 32 . 2 2 7 7 MET HB2 H 1 2.13 0.05 . 2 . . . . 153 . . . 5386 2 33 . 2 2 7 7 MET HG2 H 1 2.64 0.05 . 2 . . . . 153 . . . 5386 2 34 . 2 2 8 8 MET H H 1 8.19 0.05 . 1 . . . . 154 . . . 5386 2 35 . 2 2 8 8 MET HA H 1 4.35 0.05 . 1 . . . . 154 . . . 5386 2 36 . 2 2 8 8 MET HB2 H 1 2.13 0.05 . 2 . . . . 154 . . . 5386 2 37 . 2 2 8 8 MET HB3 H 1 2.19 0.05 . 2 . . . . 154 . . . 5386 2 38 . 2 2 8 8 MET HG2 H 1 2.68 0.05 . 2 . . . . 154 . . . 5386 2 39 . 2 2 9 9 GLN H H 1 8.21 0.05 . 1 . . . . 155 . . . 5386 2 40 . 2 2 9 9 GLN HA H 1 4.07 0.05 . 1 . . . . 155 . . . 5386 2 41 . 2 2 9 9 GLN HB2 H 1 2.11 0.05 . 2 . . . . 155 . . . 5386 2 42 . 2 2 9 9 GLN HG2 H 1 2.41 0.05 . 2 . . . . 155 . . . 5386 2 43 . 2 2 9 9 GLN HG3 H 1 2.46 0.05 . 2 . . . . 155 . . . 5386 2 44 . 2 2 10 10 ALA H H 1 7.94 0.05 . 1 . . . . 156 . . . 5386 2 45 . 2 2 10 10 ALA HA H 1 4.21 0.05 . 1 . . . . 156 . . . 5386 2 46 . 2 2 10 10 ALA HB1 H 1 1.49 0.05 . 1 . . . . 156 . . . 5386 2 47 . 2 2 10 10 ALA HB2 H 1 1.49 0.05 . 1 . . . . 156 . . . 5386 2 48 . 2 2 10 10 ALA HB3 H 1 1.49 0.05 . 1 . . . . 156 . . . 5386 2 49 . 2 2 11 11 LEU H H 1 7.94 0.05 . 1 . . . . 157 . . . 5386 2 50 . 2 2 11 11 LEU HA H 1 4.21 0.05 . 1 . . . . 157 . . . 5386 2 51 . 2 2 11 11 LEU HB2 H 1 1.75 0.05 . 2 . . . . 157 . . . 5386 2 52 . 2 2 11 11 LEU HB3 H 1 1.82 0.05 . 2 . . . . 157 . . . 5386 2 53 . 2 2 11 11 LEU HG H 1 1.64 0.05 . 1 . . . . 157 . . . 5386 2 54 . 2 2 11 11 LEU HD11 H 1 0.92 0.05 . 2 . . . . 157 . . . 5386 2 55 . 2 2 11 11 LEU HD12 H 1 0.92 0.05 . 2 . . . . 157 . . . 5386 2 56 . 2 2 11 11 LEU HD13 H 1 0.92 0.05 . 2 . . . . 157 . . . 5386 2 57 . 2 2 11 11 LEU HD21 H 1 0.86 0.05 . 2 . . . . 157 . . . 5386 2 58 . 2 2 11 11 LEU HD22 H 1 0.86 0.05 . 2 . . . . 157 . . . 5386 2 59 . 2 2 11 11 LEU HD23 H 1 0.86 0.05 . 2 . . . . 157 . . . 5386 2 60 . 2 2 12 12 LEU H H 1 8.09 0.05 . 1 . . . . 158 . . . 5386 2 61 . 2 2 12 12 LEU HA H 1 4.27 0.05 . 1 . . . . 158 . . . 5386 2 62 . 2 2 12 12 LEU HB2 H 1 1.76 0.05 . 2 . . . . 158 . . . 5386 2 63 . 2 2 12 12 LEU HB3 H 1 1.78 0.05 . 2 . . . . 158 . . . 5386 2 64 . 2 2 12 12 LEU HG H 1 1.57 0.05 . 1 . . . . 158 . . . 5386 2 65 . 2 2 12 12 LEU HD11 H 1 0.92 0.05 . 2 . . . . 158 . . . 5386 2 66 . 2 2 12 12 LEU HD12 H 1 0.92 0.05 . 2 . . . . 158 . . . 5386 2 67 . 2 2 12 12 LEU HD13 H 1 0.92 0.05 . 2 . . . . 158 . . . 5386 2 68 . 2 2 12 12 LEU HD21 H 1 0.84 0.05 . 2 . . . . 158 . . . 5386 2 69 . 2 2 12 12 LEU HD22 H 1 0.84 0.05 . 2 . . . . 158 . . . 5386 2 70 . 2 2 12 12 LEU HD23 H 1 0.84 0.05 . 2 . . . . 158 . . . 5386 2 71 . 2 2 13 13 GLY H H 1 8.07 0.05 . 1 . . . . 159 . . . 5386 2 72 . 2 2 13 13 GLY HA2 H 1 3.95 0.05 . 2 . . . . 159 . . . 5386 2 73 . 2 2 14 14 ALA H H 1 8.08 0.05 . 1 . . . . 160 . . . 5386 2 74 . 2 2 14 14 ALA HA H 1 4.29 0.05 . 1 . . . . 160 . . . 5386 2 75 . 2 2 14 14 ALA HB1 H 1 1.43 0.05 . 1 . . . . 160 . . . 5386 2 76 . 2 2 14 14 ALA HB2 H 1 1.43 0.05 . 1 . . . . 160 . . . 5386 2 77 . 2 2 14 14 ALA HB3 H 1 1.43 0.05 . 1 . . . . 160 . . . 5386 2 78 . 2 2 15 15 ARG HD2 H 1 3.21 0.05 . 2 . . . . 161 . . . 5386 2 79 . 2 2 16 16 ALA H H 1 8.07 0.05 . 1 . . . . 162 . . . 5386 2 80 . 2 2 16 16 ALA HA H 1 4.30 0.05 . 1 . . . . 162 . . . 5386 2 81 . 2 2 16 16 ALA HB1 H 1 1.42 0.05 . 1 . . . . 162 . . . 5386 2 82 . 2 2 16 16 ALA HB2 H 1 1.42 0.05 . 1 . . . . 162 . . . 5386 2 83 . 2 2 16 16 ALA HB3 H 1 1.42 0.05 . 1 . . . . 162 . . . 5386 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_set_1 _Coupling_constant_list.Entry_ID 5386 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5386 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 8 8 ALA H . . . . 1 1 8 8 ALA HA . . . 4.78 . . 0.05 . . . . . . . . . . . 5386 1 2 3JHNHA . 1 1 9 9 VAL H . . . . 1 1 9 9 VAL HA . . . 4.36 . . 0.05 . . . . . . . . . . . 5386 1 3 3JHNHA . 1 1 12 12 LEU H . . . . 1 1 12 12 LEU HA . . . 4.71 . . 0.05 . . . . . . . . . . . 5386 1 4 3JHNHA . 1 1 14 14 GLU H . . . . 1 1 14 14 GLU HA . . . 2.57 . . 0.05 . . . . . . . . . . . 5386 1 5 3JHNHA . 1 1 15 15 GLU H . . . . 1 1 15 15 GLU HA . . . 3.70 . . 0.05 . . . . . . . . . . . 5386 1 6 3JHNHA . 1 1 16 16 GLN H . . . . 1 1 16 16 GLN HA . . . 4.04 . . 0.05 . . . . . . . . . . . 5386 1 7 3JHNHA . 1 1 17 17 LYS H . . . . 1 1 17 17 LYS HA . . . 4.25 . . 0.05 . . . . . . . . . . . 5386 1 8 3JHNHA . 1 1 18 18 ASN H . . . . 1 1 18 18 ASN HA . . . 3.87 . . 0.05 . . . . . . . . . . . 5386 1 9 3JHNHA . 1 1 19 19 GLU H . . . . 1 1 19 19 GLU HA . . . 4.68 . . 0.05 . . . . . . . . . . . 5386 1 10 3JHNHA . 1 1 20 20 PHE H . . . . 1 1 20 20 PHE HA . . . 4.40 . . 0.05 . . . . . . . . . . . 5386 1 11 3JHNHA . 1 1 21 21 LYS H . . . . 1 1 21 21 LYS HA . . . 3.52 . . 0.05 . . . . . . . . . . . 5386 1 12 3JHNHA . 1 1 23 23 ALA H . . . . 1 1 23 23 ALA HA . . . 4.25 . . 0.05 . . . . . . . . . . . 5386 1 13 3JHNHA . 1 1 29 29 LEU H . . . . 1 1 29 29 LEU HA . . . 3.77 . . 0.05 . . . . . . . . . . . 5386 1 14 3JHNHA . 1 1 31 31 ALA H . . . . 1 1 31 31 ALA HA . . . 2.31 . . 0.05 . . . . . . . . . . . 5386 1 15 3JHNHA . 1 1 32 32 GLU H . . . . 1 1 32 32 GLU HA . . . 4.13 . . 0.05 . . . . . . . . . . . 5386 1 16 3JHNHA . 1 1 33 33 ASP H . . . . 1 1 33 33 ASP HA . . . 8.78 . . 0.05 . . . . . . . . . . . 5386 1 17 3JHNHA . 1 1 35 35 CYS H . . . . 1 1 35 35 CYS HA . . . 8.55 . . 0.05 . . . . . . . . . . . 5386 1 18 3JHNHA . 1 1 37 37 SER H . . . . 1 1 37 37 SER HA . . . 8.44 . . 0.05 . . . . . . . . . . . 5386 1 19 3JHNHA . 1 1 38 38 THR H . . . . 1 1 38 38 THR HA . . . 2.81 . . 0.05 . . . . . . . . . . . 5386 1 20 3JHNHA . 1 1 39 39 LYS H . . . . 1 1 39 39 LYS HA . . . 4.16 . . 0.05 . . . . . . . . . . . 5386 1 21 3JHNHA . 1 1 43 43 LYS H . . . . 1 1 43 43 LYS HA . . . 4.13 . . 0.05 . . . . . . . . . . . 5386 1 22 3JHNHA . 1 1 45 45 MET H . . . . 1 1 45 45 MET HA . . . 4.05 . . 0.05 . . . . . . . . . . . 5386 1 23 3JHNHA . 1 1 51 51 ASN H . . . . 1 1 51 51 ASN HA . . . 5.80 . . 0.05 . . . . . . . . . . . 5386 1 24 3JHNHA . 1 1 55 55 GLU H . . . . 1 1 55 55 GLU HA . . . 4.35 . . 0.05 . . . . . . . . . . . 5386 1 25 3JHNHA . 1 1 58 58 GLN H . . . . 1 1 58 58 GLN HA . . . 4.05 . . 0.05 . . . . . . . . . . . 5386 1 26 3JHNHA . 1 1 59 59 GLU H . . . . 1 1 59 59 GLU HA . . . 3.35 . . 0.05 . . . . . . . . . . . 5386 1 27 3JHNHA . 1 1 60 60 MET H . . . . 1 1 60 60 MET HA . . . 4.14 . . 0.05 . . . . . . . . . . . 5386 1 28 3JHNHA . 1 1 61 61 ILE H . . . . 1 1 61 61 ILE HA . . . 4.91 . . 0.05 . . . . . . . . . . . 5386 1 29 3JHNHA . 1 1 62 62 ASP H . . . . 1 1 62 62 ASP HA . . . 3.50 . . 0.05 . . . . . . . . . . . 5386 1 30 3JHNHA . 1 1 63 63 GLU H . . . . 1 1 63 63 GLU HA . . . 4.31 . . 0.05 . . . . . . . . . . . 5386 1 31 3JHNHA . 1 1 73 73 ASP H . . . . 1 1 73 73 ASP HA . . . 8.53 . . 0.05 . . . . . . . . . . . 5386 1 32 3JHNHA . 1 1 79 79 VAL H . . . . 1 1 79 79 VAL HA . . . 4.76 . . 0.05 . . . . . . . . . . . 5386 1 33 3JHNHA . 1 1 82 82 VAL H . . . . 1 1 82 82 VAL HA . . . 4.42 . . 0.05 . . . . . . . . . . . 5386 1 stop_ save_