data_5808 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5808 _Entry.Title ; Chemical shift assignments and relaxation parameters for the PAH2 domain of mSin3B bound to an extended SID of Mad1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-05-22 _Entry.Accession_date 2003-05-22 _Entry.Last_release_date 2004-02-12 _Entry.Original_release_date 2004-02-12 _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 Hugo 'van Ingen' . . . 5808 2 Jaap Jansen . F.A. . 5808 3 Chris Spronk . A.E.M. . 5808 4 Geerten Vuister . W. . 5808 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5808 order_parameters 1 5808 heteronucl_T1_relaxation 1 5808 heteronucl_NOEs 1 5808 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 552 5808 '13C chemical shifts' 269 5808 '15N chemical shifts' 90 5808 'T1 relaxation values' 78 5808 'order parameters' 77 5808 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 . . 2004-02-12 2003-05-22 original author . 5808 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5457 'chemical shift assignment of SID24' 5808 BMRB 4841 'chemical shift assignment of PAH2:SID13 complex' 5808 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5808 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14705930 _Citation.Full_citation . _Citation.Title ; Extension of the binding motif of the Sin3 Interacting Domain of the mad family proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 1 _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 46 _Citation.Page_last 54 _Citation.Year 2004 _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 Hugo 'van Ingen' . . . 5808 1 2 Edwin Lasonder . . . 5808 1 3 Jaap Jansen . F.A. . 5808 1 4 Anita Kaan . M. . 5808 1 5 Chris Spronk . A.E.M. . 5808 1 6 Henk Stunnenberg . G. . 5808 1 7 Geerten Vuister . W. . 5808 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID MAD 5808 1 Sin 5808 1 'Interacting Domain' 5808 1 PAH 5808 1 Sin3 5808 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PAH2_SID _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PAH2_SID _Assembly.Entry_ID 5808 _Assembly.ID 1 _Assembly.Name 'PAH2-SID24 complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 15300 _Assembly.Enzyme_commission_number . _Assembly.Details '1:1 complex between PAH2 domain of mSin3B and extended SID domain of Mad1.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID complex 5808 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 'PAH2 domain of mSin3B' 1 $PAH2 . . . native . . . . . 5808 1 2 'SID domain of Mad1' 2 $SID24 . . . native . . . . . 5808 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 . PDB 1PD7 . . . . . 'structure coordinates of PAH2:SID24 complex' 5808 1 . PDB 1EG1 . . . . . 'structure coordinates of PAH2:SID13 complex' 5808 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'PAH2-SID24 complex' system 5808 1 'PAH2, SID24' abbreviation 5808 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'regulation of gene transcription' 5808 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PAH2 _Entity.Sf_category entity _Entity.Sf_framecode PAH2 _Entity.Entry_ID 5808 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'PAH2 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 ; ESDSVEFNNAISYVNKIKTR FLDHPEIYRSFLEILHTYQK EQLHTKGRPFRGMSEEEVFT EVANLFRGQEDLLSEFGQFL PEAKRSLFTGNGSAEMNSGQ KNEEK ; _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 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1G1E . "Nmr Structure Of The Human Mad1 Transrepression Domain Sid In Complex With Mammalian Sin3a Pah2 Domain" . . . . . 66.67 16 100.00 100.00 7.14e-01 . . . . 5808 1 2 no PDB 1PD7 . "Extended Sid Of Mad1 Bound To The Pah2 Domain Of Msin3b" . . . . . 100.00 24 100.00 100.00 2.58e-06 . . . . 5808 1 3 no PDB 1S5Q . "Solution Structure Of Mad1 Sid-Msin3a Pah2 Complex" . . . . . 66.67 16 100.00 100.00 7.14e-01 . . . . 5808 1 4 no DBJ BAG35605 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 221 100.00 100.00 2.55e-06 . . . . 5808 1 5 no DBJ BAG73371 . "MAX dimerization protein 1 [synthetic construct]" . . . . . 100.00 221 100.00 100.00 2.55e-06 . . . . 5808 1 6 no DBJ BAH13406 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 105 100.00 100.00 1.73e-06 . . . . 5808 1 7 no EMBL CAG38734 . "MAD [Homo sapiens]" . . . . . 100.00 221 100.00 100.00 2.55e-06 . . . . 5808 1 8 no EMBL CAG46493 . "MAD [Homo sapiens]" . . . . . 100.00 221 100.00 100.00 2.55e-06 . . . . 5808 1 9 no GB AAA36194 . "antagonizer of myc transcriptional activity [Homo sapiens]" . . . . . 100.00 221 100.00 100.00 2.55e-06 . . . . 5808 1 10 no GB AAH69377 . "MAX dimerization protein 1 [Homo sapiens]" . . . . . 100.00 221 100.00 100.00 2.55e-06 . . . . 5808 1 11 no GB AAH69433 . "MAX dimerization protein 1 [Homo sapiens]" . . . . . 100.00 221 100.00 100.00 2.55e-06 . . . . 5808 1 12 no GB AAH98396 . "MAX dimerization protein 1 [Homo sapiens]" . . . . . 100.00 221 100.00 100.00 2.55e-06 . . . . 5808 1 13 no GB AAI13532 . "MAX dimerization protein 1 [Homo sapiens]" . . . . . 100.00 221 100.00 100.00 2.55e-06 . . . . 5808 1 14 no REF NP_001179309 . "max dimerization protein 1 [Bos taurus]" . . . . . 100.00 222 100.00 100.00 2.46e-06 . . . . 5808 1 15 no REF NP_001189442 . "max dimerization protein 1 isoform 2 [Homo sapiens]" . . . . . 100.00 220 100.00 100.00 2.39e-06 . . . . 5808 1 16 no REF NP_001189443 . "max dimerization protein 1 isoform 3 [Homo sapiens]" . . . . . 100.00 211 100.00 100.00 2.19e-06 . . . . 5808 1 17 no REF NP_001247787 . "max dimerization protein 1 [Macaca mulatta]" . . . . . 100.00 221 100.00 100.00 2.64e-06 . . . . 5808 1 18 no REF NP_002348 . "max dimerization protein 1 isoform 1 [Homo sapiens]" . . . . . 100.00 221 100.00 100.00 2.55e-06 . . . . 5808 1 19 no SP Q05195 . "RecName: Full=Max dimerization protein 1; Short=Max dimerizer 1; AltName: Full=Protein MAD [Homo sapiens]" . . . . . 100.00 221 100.00 100.00 2.55e-06 . . . . 5808 1 20 no TPG DAA24557 . "TPA: MAX dimerization protein 1-like [Bos taurus]" . . . . . 100.00 222 100.00 100.00 2.46e-06 . . . . 5808 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PAH2 domain' common 5808 1 PAH2 abbreviation 5808 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 . GLU . 5808 1 2 . SER . 5808 1 3 . ASP . 5808 1 4 . SER . 5808 1 5 . VAL . 5808 1 6 . GLU . 5808 1 7 . PHE . 5808 1 8 . ASN . 5808 1 9 . ASN . 5808 1 10 . ALA . 5808 1 11 . ILE . 5808 1 12 . SER . 5808 1 13 . TYR . 5808 1 14 . VAL . 5808 1 15 . ASN . 5808 1 16 . LYS . 5808 1 17 . ILE . 5808 1 18 . LYS . 5808 1 19 . THR . 5808 1 20 . ARG . 5808 1 21 . PHE . 5808 1 22 . LEU . 5808 1 23 . ASP . 5808 1 24 . HIS . 5808 1 25 . PRO . 5808 1 26 . GLU . 5808 1 27 . ILE . 5808 1 28 . TYR . 5808 1 29 . ARG . 5808 1 30 . SER . 5808 1 31 . PHE . 5808 1 32 . LEU . 5808 1 33 . GLU . 5808 1 34 . ILE . 5808 1 35 . LEU . 5808 1 36 . HIS . 5808 1 37 . THR . 5808 1 38 . TYR . 5808 1 39 . GLN . 5808 1 40 . LYS . 5808 1 41 . GLU . 5808 1 42 . GLN . 5808 1 43 . LEU . 5808 1 44 . HIS . 5808 1 45 . THR . 5808 1 46 . LYS . 5808 1 47 . GLY . 5808 1 48 . ARG . 5808 1 49 . PRO . 5808 1 50 . PHE . 5808 1 51 . ARG . 5808 1 52 . GLY . 5808 1 53 . MET . 5808 1 54 . SER . 5808 1 55 . GLU . 5808 1 56 . GLU . 5808 1 57 . GLU . 5808 1 58 . VAL . 5808 1 59 . PHE . 5808 1 60 . THR . 5808 1 61 . GLU . 5808 1 62 . VAL . 5808 1 63 . ALA . 5808 1 64 . ASN . 5808 1 65 . LEU . 5808 1 66 . PHE . 5808 1 67 . ARG . 5808 1 68 . GLY . 5808 1 69 . GLN . 5808 1 70 . GLU . 5808 1 71 . ASP . 5808 1 72 . LEU . 5808 1 73 . LEU . 5808 1 74 . SER . 5808 1 75 . GLU . 5808 1 76 . PHE . 5808 1 77 . GLY . 5808 1 78 . GLN . 5808 1 79 . PHE . 5808 1 80 . LEU . 5808 1 81 . PRO . 5808 1 82 . GLU . 5808 1 83 . ALA . 5808 1 84 . LYS . 5808 1 85 . ARG . 5808 1 86 . SER . 5808 1 87 . LEU . 5808 1 88 . PHE . 5808 1 89 . THR . 5808 1 90 . GLY . 5808 1 91 . ASN . 5808 1 92 . GLY . 5808 1 93 . SER . 5808 1 94 . ALA . 5808 1 95 . GLU . 5808 1 96 . MET . 5808 1 97 . ASN . 5808 1 98 . SER . 5808 1 99 . GLY . 5808 1 100 . GLN . 5808 1 101 . LYS . 5808 1 102 . ASN . 5808 1 103 . GLU . 5808 1 104 . GLU . 5808 1 105 . LYS . 5808 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 . GLU 1 1 5808 1 . SER 2 2 5808 1 . ASP 3 3 5808 1 . SER 4 4 5808 1 . VAL 5 5 5808 1 . GLU 6 6 5808 1 . PHE 7 7 5808 1 . ASN 8 8 5808 1 . ASN 9 9 5808 1 . ALA 10 10 5808 1 . ILE 11 11 5808 1 . SER 12 12 5808 1 . TYR 13 13 5808 1 . VAL 14 14 5808 1 . ASN 15 15 5808 1 . LYS 16 16 5808 1 . ILE 17 17 5808 1 . LYS 18 18 5808 1 . THR 19 19 5808 1 . ARG 20 20 5808 1 . PHE 21 21 5808 1 . LEU 22 22 5808 1 . ASP 23 23 5808 1 . HIS 24 24 5808 1 . PRO 25 25 5808 1 . GLU 26 26 5808 1 . ILE 27 27 5808 1 . TYR 28 28 5808 1 . ARG 29 29 5808 1 . SER 30 30 5808 1 . PHE 31 31 5808 1 . LEU 32 32 5808 1 . GLU 33 33 5808 1 . ILE 34 34 5808 1 . LEU 35 35 5808 1 . HIS 36 36 5808 1 . THR 37 37 5808 1 . TYR 38 38 5808 1 . GLN 39 39 5808 1 . LYS 40 40 5808 1 . GLU 41 41 5808 1 . GLN 42 42 5808 1 . LEU 43 43 5808 1 . HIS 44 44 5808 1 . THR 45 45 5808 1 . LYS 46 46 5808 1 . GLY 47 47 5808 1 . ARG 48 48 5808 1 . PRO 49 49 5808 1 . PHE 50 50 5808 1 . ARG 51 51 5808 1 . GLY 52 52 5808 1 . MET 53 53 5808 1 . SER 54 54 5808 1 . GLU 55 55 5808 1 . GLU 56 56 5808 1 . GLU 57 57 5808 1 . VAL 58 58 5808 1 . PHE 59 59 5808 1 . THR 60 60 5808 1 . GLU 61 61 5808 1 . VAL 62 62 5808 1 . ALA 63 63 5808 1 . ASN 64 64 5808 1 . LEU 65 65 5808 1 . PHE 66 66 5808 1 . ARG 67 67 5808 1 . GLY 68 68 5808 1 . GLN 69 69 5808 1 . GLU 70 70 5808 1 . ASP 71 71 5808 1 . LEU 72 72 5808 1 . LEU 73 73 5808 1 . SER 74 74 5808 1 . GLU 75 75 5808 1 . PHE 76 76 5808 1 . GLY 77 77 5808 1 . GLN 78 78 5808 1 . PHE 79 79 5808 1 . LEU 80 80 5808 1 . PRO 81 81 5808 1 . GLU 82 82 5808 1 . ALA 83 83 5808 1 . LYS 84 84 5808 1 . ARG 85 85 5808 1 . SER 86 86 5808 1 . LEU 87 87 5808 1 . PHE 88 88 5808 1 . THR 89 89 5808 1 . GLY 90 90 5808 1 . ASN 91 91 5808 1 . GLY 92 92 5808 1 . SER 93 93 5808 1 . ALA 94 94 5808 1 . GLU 95 95 5808 1 . MET 96 96 5808 1 . ASN 97 97 5808 1 . SER 98 98 5808 1 . GLY 99 99 5808 1 . GLN 100 100 5808 1 . LYS 101 101 5808 1 . ASN 102 102 5808 1 . GLU 103 103 5808 1 . GLU 104 104 5808 1 . LYS 105 105 5808 1 stop_ save_ save_SID24 _Entity.Sf_category entity _Entity.Sf_framecode SID24 _Entity.Entry_ID 5808 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Mad1 _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 ; VRMNIQMLLEAADYLERRER EAEH ; _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 24 _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 2973 _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 Q05195 . 'MAD protein (MAX dimerizer) (MAX dimerization protein 1)' . . . . . 100.00 221 100.00 100.00 5.63e-05 . . . . 5808 2 . . REF XP_592508 . 'PREDICTED: similar to MAX dimerization protein 1 isoform 2 [Bos taurus]' . . . . . 100.00 222 100.00 100.00 5.40e-05 . . . . 5808 2 . . REF XP_525776 . 'PREDICTED: MAX dimerization protein 1 isoform 2 [Pan troglodytes]' . . . . . 100.00 221 100.00 100.00 5.63e-05 . . . . 5808 2 . . REF XP_001493078 . 'PREDICTED: similar to MAX dimerization protein 1 [Equus caballus]' . . . . . 100.00 221 100.00 100.00 5.87e-05 . . . . 5808 2 . . REF XP_001098088 . 'PREDICTED: similar to MAX dimerization protein 1 [Macaca mulatta]' . . . . . 100.00 221 100.00 100.00 5.77e-05 . . . . 5808 2 . . REF NP_002348 . 'MAX dimerization protein 1 [Homo sapiens]' . . . . . 100.00 221 100.00 100.00 5.63e-05 . . . . 5808 2 . . GenBank AAI13532 . 'MAX dimerization protein 1 [Homo sapiens]' . . . . . 100.00 221 100.00 100.00 5.63e-05 . . . . 5808 2 . . GenBank AAH98396 . 'MAX dimerization protein 1 [Homo sapiens]' . . . . . 100.00 221 100.00 100.00 5.63e-05 . . . . 5808 2 . . GenBank AAH69433 . 'MAX dimerization protein 1 [Homo sapiens]' . . . . . 100.00 221 100.00 100.00 5.63e-05 . . . . 5808 2 . . GenBank AAH69377 . 'MAX dimerization protein 1 [Homo sapiens]' . . . . . 100.00 221 100.00 100.00 5.63e-05 . . . . 5808 2 . . GenBank AAA36194 . 'antagonizer of myc transcriptional activity' . . . . . 100.00 221 100.00 100.00 5.63e-05 . . . . 5808 2 . . EMBL CAG46493 . 'MAD [Homo sapiens]' . . . . . 100.00 221 100.00 100.00 5.63e-05 . . . . 5808 2 . . EMBL CAG38734 . 'MAD [Homo sapiens]' . . . . . 100.00 221 100.00 100.00 5.63e-05 . . . . 5808 2 . . DBJ BAG35605 . 'unnamed protein product [Homo sapiens]' . . . . . 100.00 221 100.00 100.00 5.63e-05 . . . . 5808 2 . . PDB 1PD7 . 'Extended Sid Of Mad1 Bound To The Pah2 Domain Of Msin3b' . . . . . 100.00 24 100.00 100.00 2.57e-04 . . . . 5808 2 . . BMRB 5457 . Mad1 . . . . . 100.00 24 100.00 100.00 2.57e-04 . . . . 5808 2 . . BMRB 4635 . 'MAD1 SID domain' . . . . . 66.67 16 100.00 100.00 5.40e+00 . . . . 5808 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Mad1 common 5808 2 'SID domain of Hs. Mad1' variant 5808 2 SID abbreviation 5808 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 5 VAL . 5808 2 2 6 ARG . 5808 2 3 7 MET . 5808 2 4 8 ASN . 5808 2 5 9 ILE . 5808 2 6 10 GLN . 5808 2 7 11 MET . 5808 2 8 12 LEU . 5808 2 9 13 LEU . 5808 2 10 14 GLU . 5808 2 11 15 ALA . 5808 2 12 16 ALA . 5808 2 13 17 ASP . 5808 2 14 18 TYR . 5808 2 15 19 LEU . 5808 2 16 20 GLU . 5808 2 17 21 ARG . 5808 2 18 22 ARG . 5808 2 19 23 GLU . 5808 2 20 24 ARG . 5808 2 21 25 GLU . 5808 2 22 26 ALA . 5808 2 23 27 GLU . 5808 2 24 28 HIS . 5808 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 . VAL 1 1 5808 2 . ARG 2 2 5808 2 . MET 3 3 5808 2 . ASN 4 4 5808 2 . ILE 5 5 5808 2 . GLN 6 6 5808 2 . MET 7 7 5808 2 . LEU 8 8 5808 2 . LEU 9 9 5808 2 . GLU 10 10 5808 2 . ALA 11 11 5808 2 . ALA 12 12 5808 2 . ASP 13 13 5808 2 . TYR 14 14 5808 2 . LEU 15 15 5808 2 . GLU 16 16 5808 2 . ARG 17 17 5808 2 . ARG 18 18 5808 2 . GLU 19 19 5808 2 . ARG 20 20 5808 2 . GLU 21 21 5808 2 . ALA 22 22 5808 2 . GLU 23 23 5808 2 . HIS 24 24 5808 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5808 _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 $PAH2 . 10090 organism . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 5808 1 2 2 $SID24 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5808 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 5808 _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 $PAH2 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 2 2 $SID24 . 'solid phase synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5808 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The sample also contained trace amounts of sodium azide and Pefabloc.' _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 Mad1 . . . 2 $SID24 . . 1.3 . . mM . . . . 5808 1 2 'PAH2 domain' '[U-13C; U-15N]' . . 1 $PAH2 . . 1.3 . . mM . . . . 5808 1 3 'K2HPO4/KH2PO4 buffer' . . . . . . . 50 . . mM . . . . 5808 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5808 _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 6.3 . n/a 5808 1 temperature 293 . K 5808 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5808 _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_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5808 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 5808 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 5808 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityInova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5808 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian UnityInova . 500 . . . 5808 1 2 NMR_spectrometer_2 Varian UnityInova . 600 . . . 5808 1 3 NMR_spectrometer_3 Varian UnityInova . 750 . . . 5808 1 4 NMR_spectrometer_4 Varian UnityInova . 800 . . . 5808 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 5808 _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 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5808 1 2 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5808 1 3 CBCACONH . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5808 1 4 (H)CCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5808 1 5 '15N NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5808 1 6 '13C NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 5808 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 5808 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCA _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 5808 _NMR_spec_expt.ID 2 _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_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5808 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCACONH _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 5808 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name (H)CCH-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 5808 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5808 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '13C 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 5808 _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 . . . . . . . 1 $entry_citation . . 1 $entry_citation 5808 1 C 13 DSS 'methyl protons' . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5808 1 N 15 DSS 'methyl protons' . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5808 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 5808 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _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 . 5808 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLU N N 15 123.132 0.02 . 1 . . . . . . . . 5808 1 2 . 1 1 1 1 GLU H H 1 8.900 0.003 . 1 . . . . . . . . 5808 1 3 . 1 1 1 1 GLU CA C 13 57.659 0.02 . 1 . . . . . . . . 5808 1 4 . 1 1 1 1 GLU HA H 1 4.199 0.002 . 1 . . . . . . . . 5808 1 5 . 1 1 1 1 GLU HB2 H 1 1.908 0.007 . 1 . . . . . . . . 5808 1 6 . 1 1 1 1 GLU HB3 H 1 2.019 0.002 . 1 . . . . . . . . 5808 1 7 . 1 1 1 1 GLU CG C 13 36.331 0.02 . 1 . . . . . . . . 5808 1 8 . 1 1 1 1 GLU HG2 H 1 2.233 0.003 . 1 . . . . . . . . 5808 1 9 . 1 1 2 2 SER N N 15 115.424 0.02 . 1 . . . . . . . . 5808 1 10 . 1 1 2 2 SER H H 1 8.166 0.006 . 1 . . . . . . . . 5808 1 11 . 1 1 2 2 SER CA C 13 58.821 0.02 . 1 . . . . . . . . 5808 1 12 . 1 1 2 2 SER HA H 1 4.206 0.004 . 1 . . . . . . . . 5808 1 13 . 1 1 2 2 SER CB C 13 63.449 0.02 . 1 . . . . . . . . 5808 1 14 . 1 1 2 2 SER HB2 H 1 3.674 0.005 . 1 . . . . . . . . 5808 1 15 . 1 1 2 2 SER HB3 H 1 3.791 0.002 . 1 . . . . . . . . 5808 1 16 . 1 1 2 2 SER HG H 1 4.789 0.002 . 1 . . . . . . . . 5808 1 17 . 1 1 3 3 ASP N N 15 121.939 0.02 . 1 . . . . . . . . 5808 1 18 . 1 1 3 3 ASP H H 1 8.108 0.006 . 1 . . . . . . . . 5808 1 19 . 1 1 3 3 ASP CA C 13 54.472 0.02 . 1 . . . . . . . . 5808 1 20 . 1 1 3 3 ASP HA H 1 4.664 0.003 . 1 . . . . . . . . 5808 1 21 . 1 1 3 3 ASP CB C 13 41.035 0.02 . 1 . . . . . . . . 5808 1 22 . 1 1 3 3 ASP HB2 H 1 2.680 0.003 . 1 . . . . . . . . 5808 1 23 . 1 1 4 4 SER N N 15 115.481 0.02 . 1 . . . . . . . . 5808 1 24 . 1 1 4 4 SER H H 1 8.028 0.002 . 1 . . . . . . . . 5808 1 25 . 1 1 4 4 SER CA C 13 58.132 0.02 . 1 . . . . . . . . 5808 1 26 . 1 1 4 4 SER HA H 1 4.535 0.002 . 1 . . . . . . . . 5808 1 27 . 1 1 4 4 SER CB C 13 64.304 0.02 . 1 . . . . . . . . 5808 1 28 . 1 1 4 4 SER HB2 H 1 4.020 0.003 . 1 . . . . . . . . 5808 1 29 . 1 1 4 4 SER HB3 H 1 4.162 0.004 . 1 . . . . . . . . 5808 1 30 . 1 1 5 5 VAL N N 15 125.145 0.02 . 1 . . . . . . . . 5808 1 31 . 1 1 5 5 VAL H H 1 8.610 0.002 . 1 . . . . . . . . 5808 1 32 . 1 1 5 5 VAL CA C 13 65.669 0.02 . 1 . . . . . . . . 5808 1 33 . 1 1 5 5 VAL HA H 1 3.798 0.005 . 1 . . . . . . . . 5808 1 34 . 1 1 5 5 VAL CB C 13 31.909 0.02 . 1 . . . . . . . . 5808 1 35 . 1 1 5 5 VAL HB H 1 2.042 0.002 . 1 . . . . . . . . 5808 1 36 . 1 1 5 5 VAL HG11 H 1 0.926 0.003 . 1 . . . . . . . . 5808 1 37 . 1 1 5 5 VAL HG12 H 1 0.926 0.003 . 1 . . . . . . . . 5808 1 38 . 1 1 5 5 VAL HG13 H 1 0.926 0.003 . 1 . . . . . . . . 5808 1 39 . 1 1 5 5 VAL HG21 H 1 1.039 0.003 . 1 . . . . . . . . 5808 1 40 . 1 1 5 5 VAL HG22 H 1 1.039 0.003 . 1 . . . . . . . . 5808 1 41 . 1 1 5 5 VAL HG23 H 1 1.039 0.003 . 1 . . . . . . . . 5808 1 42 . 1 1 5 5 VAL CG1 C 13 20.883 0.027 . 1 . . . . . . . . 5808 1 43 . 1 1 5 5 VAL CG2 C 13 22.015 0.02 . 1 . . . . . . . . 5808 1 44 . 1 1 6 6 GLU N N 15 120.288 0.02 . 1 . . . . . . . . 5808 1 45 . 1 1 6 6 GLU H H 1 9.015 0.006 . 1 . . . . . . . . 5808 1 46 . 1 1 6 6 GLU CA C 13 60.768 0.017 . 1 . . . . . . . . 5808 1 47 . 1 1 6 6 GLU HA H 1 4.023 0.003 . 1 . . . . . . . . 5808 1 48 . 1 1 6 6 GLU CB C 13 28.885 0.02 . 1 . . . . . . . . 5808 1 49 . 1 1 6 6 GLU HB2 H 1 1.852 0.005 . 1 . . . . . . . . 5808 1 50 . 1 1 6 6 GLU CG C 13 36.882 0.02 . 1 . . . . . . . . 5808 1 51 . 1 1 6 6 GLU HG2 H 1 2.289 0.006 . 1 . . . . . . . . 5808 1 52 . 1 1 6 6 GLU HG3 H 1 2.289 0.003 . 1 . . . . . . . . 5808 1 53 . 1 1 7 7 PHE N N 15 120.563 0.02 . 1 . . . . . . . . 5808 1 54 . 1 1 7 7 PHE H H 1 8.342 0.003 . 1 . . . . . . . . 5808 1 55 . 1 1 7 7 PHE CA C 13 60.969 0.035 . 1 . . . . . . . . 5808 1 56 . 1 1 7 7 PHE HA H 1 4.521 0.004 . 1 . . . . . . . . 5808 1 57 . 1 1 7 7 PHE CB C 13 39.130 0.02 . 1 . . . . . . . . 5808 1 58 . 1 1 7 7 PHE HB2 H 1 3.004 0.005 . 1 . . . . . . . . 5808 1 59 . 1 1 7 7 PHE HB3 H 1 3.188 0.003 . 1 . . . . . . . . 5808 1 60 . 1 1 7 7 PHE HD1 H 1 7.179 0.003 . 1 . . . . . . . . 5808 1 61 . 1 1 7 7 PHE HE1 H 1 7.179 0.003 . 1 . . . . . . . . 5808 1 62 . 1 1 7 7 PHE CD1 C 13 131.836 0.02 . 1 . . . . . . . . 5808 1 63 . 1 1 8 8 ASN N N 15 117.075 0.02 . 1 . . . . . . . . 5808 1 64 . 1 1 8 8 ASN H H 1 8.225 0.004 . 1 . . . . . . . . 5808 1 65 . 1 1 8 8 ASN CA C 13 56.551 0.02 . 1 . . . . . . . . 5808 1 66 . 1 1 8 8 ASN HA H 1 4.313 0.004 . 1 . . . . . . . . 5808 1 67 . 1 1 8 8 ASN CB C 13 38.120 0.02 . 1 . . . . . . . . 5808 1 68 . 1 1 8 8 ASN HB2 H 1 2.755 0.005 . 1 . . . . . . . . 5808 1 69 . 1 1 8 8 ASN HB3 H 1 2.937 0.004 . 1 . . . . . . . . 5808 1 70 . 1 1 8 8 ASN ND2 N 15 112.855 0.02 . 1 . . . . . . . . 5808 1 71 . 1 1 8 8 ASN HD21 H 1 7.006 0.002 . 1 . . . . . . . . 5808 1 72 . 1 1 8 8 ASN HD22 H 1 7.503 0.002 . 1 . . . . . . . . 5808 1 73 . 1 1 9 9 ASN N N 15 120.838 0.02 . 1 . . . . . . . . 5808 1 74 . 1 1 9 9 ASN H H 1 8.463 0.004 . 1 . . . . . . . . 5808 1 75 . 1 1 9 9 ASN CA C 13 55.807 0.02 . 1 . . . . . . . . 5808 1 76 . 1 1 9 9 ASN HA H 1 4.558 0.003 . 1 . . . . . . . . 5808 1 77 . 1 1 9 9 ASN CB C 13 37.735 0.02 . 1 . . . . . . . . 5808 1 78 . 1 1 9 9 ASN HB2 H 1 2.899 0.005 . 1 . . . . . . . . 5808 1 79 . 1 1 9 9 ASN HB3 H 1 3.166 0.003 . 1 . . . . . . . . 5808 1 80 . 1 1 9 9 ASN ND2 N 15 111.725 0.02 . 1 . . . . . . . . 5808 1 81 . 1 1 9 9 ASN HD21 H 1 6.967 0.006 . 1 . . . . . . . . 5808 1 82 . 1 1 9 9 ASN HD22 H 1 7.355 0.003 . 1 . . . . . . . . 5808 1 83 . 1 1 10 10 ALA N N 15 125.701 0.02 . 1 . . . . . . . . 5808 1 84 . 1 1 10 10 ALA H H 1 8.293 0.001 . 1 . . . . . . . . 5808 1 85 . 1 1 10 10 ALA CA C 13 55.878 0.052 . 1 . . . . . . . . 5808 1 86 . 1 1 10 10 ALA HA H 1 4.242 0.004 . 1 . . . . . . . . 5808 1 87 . 1 1 10 10 ALA HB1 H 1 1.503 0.004 . 1 . . . . . . . . 5808 1 88 . 1 1 10 10 ALA HB2 H 1 1.503 0.004 . 1 . . . . . . . . 5808 1 89 . 1 1 10 10 ALA HB3 H 1 1.503 0.004 . 1 . . . . . . . . 5808 1 90 . 1 1 10 10 ALA CB C 13 18.552 0.061 . 1 . . . . . . . . 5808 1 91 . 1 1 11 11 ILE N N 15 118.430 0.02 . 1 . . . . . . . . 5808 1 92 . 1 1 11 11 ILE H H 1 8.341 0.006 . 1 . . . . . . . . 5808 1 93 . 1 1 11 11 ILE CA C 13 65.692 0.006 . 1 . . . . . . . . 5808 1 94 . 1 1 11 11 ILE HA H 1 3.406 0.002 . 1 . . . . . . . . 5808 1 95 . 1 1 11 11 ILE CB C 13 38.120 0.02 . 1 . . . . . . . . 5808 1 96 . 1 1 11 11 ILE HB H 1 1.759 0.003 . 1 . . . . . . . . 5808 1 97 . 1 1 11 11 ILE HG21 H 1 0.863 0.005 . 1 . . . . . . . . 5808 1 98 . 1 1 11 11 ILE HG22 H 1 0.863 0.005 . 1 . . . . . . . . 5808 1 99 . 1 1 11 11 ILE HG23 H 1 0.863 0.005 . 1 . . . . . . . . 5808 1 100 . 1 1 11 11 ILE CG2 C 13 17.680 0.004 . 1 . . . . . . . . 5808 1 101 . 1 1 11 11 ILE CG1 C 13 28.813 0.035 . 1 . . . . . . . . 5808 1 102 . 1 1 11 11 ILE HG12 H 1 0.511 0.003 . 1 . . . . . . . . 5808 1 103 . 1 1 11 11 ILE HG13 H 1 1.133 0.004 . 1 . . . . . . . . 5808 1 104 . 1 1 11 11 ILE HD11 H 1 0.313 0.003 . 1 . . . . . . . . 5808 1 105 . 1 1 11 11 ILE HD12 H 1 0.313 0.003 . 1 . . . . . . . . 5808 1 106 . 1 1 11 11 ILE HD13 H 1 0.313 0.003 . 1 . . . . . . . . 5808 1 107 . 1 1 11 11 ILE CD1 C 13 13.953 0.014 . 1 . . . . . . . . 5808 1 108 . 1 1 12 12 SER N N 15 113.837 0.02 . 1 . . . . . . . . 5808 1 109 . 1 1 12 12 SER H H 1 8.061 0.005 . 1 . . . . . . . . 5808 1 110 . 1 1 12 12 SER CA C 13 61.695 0.02 . 1 . . . . . . . . 5808 1 111 . 1 1 12 12 SER HA H 1 4.166 0.004 . 1 . . . . . . . . 5808 1 112 . 1 1 13 13 TYR N N 15 122.654 0.02 . 1 . . . . . . . . 5808 1 113 . 1 1 13 13 TYR H H 1 8.080 0.005 . 1 . . . . . . . . 5808 1 114 . 1 1 13 13 TYR CA C 13 60.954 0.02 . 1 . . . . . . . . 5808 1 115 . 1 1 13 13 TYR HA H 1 4.445 0.003 . 1 . . . . . . . . 5808 1 116 . 1 1 13 13 TYR CB C 13 38.409 0.02 . 1 . . . . . . . . 5808 1 117 . 1 1 13 13 TYR HB2 H 1 2.918 0.008 . 1 . . . . . . . . 5808 1 118 . 1 1 13 13 TYR HB3 H 1 3.441 0.004 . 1 . . . . . . . . 5808 1 119 . 1 1 13 13 TYR HD1 H 1 6.958 0.005 . 1 . . . . . . . . 5808 1 120 . 1 1 13 13 TYR HE1 H 1 6.742 0.003 . 1 . . . . . . . . 5808 1 121 . 1 1 13 13 TYR CD1 C 13 133.083 0.02 . 1 . . . . . . . . 5808 1 122 . 1 1 13 13 TYR CE1 C 13 117.697 0.02 . 1 . . . . . . . . 5808 1 123 . 1 1 14 14 VAL N N 15 118.046 0.02 . 1 . . . . . . . . 5808 1 124 . 1 1 14 14 VAL H H 1 8.530 0.003 . 1 . . . . . . . . 5808 1 125 . 1 1 14 14 VAL CA C 13 67.463 0.02 . 1 . . . . . . . . 5808 1 126 . 1 1 14 14 VAL HA H 1 3.388 0.006 . 1 . . . . . . . . 5808 1 127 . 1 1 14 14 VAL CB C 13 31.145 0.038 . 1 . . . . . . . . 5808 1 128 . 1 1 14 14 VAL HB H 1 2.088 0.003 . 1 . . . . . . . . 5808 1 129 . 1 1 14 14 VAL HG11 H 1 1.157 0.003 . 1 . . . . . . . . 5808 1 130 . 1 1 14 14 VAL HG12 H 1 1.157 0.003 . 1 . . . . . . . . 5808 1 131 . 1 1 14 14 VAL HG13 H 1 1.157 0.003 . 1 . . . . . . . . 5808 1 132 . 1 1 14 14 VAL HG21 H 1 1.211 0.008 . 1 . . . . . . . . 5808 1 133 . 1 1 14 14 VAL HG22 H 1 1.211 0.008 . 1 . . . . . . . . 5808 1 134 . 1 1 14 14 VAL HG23 H 1 1.211 0.008 . 1 . . . . . . . . 5808 1 135 . 1 1 14 14 VAL CG1 C 13 23.957 0.02 . 1 . . . . . . . . 5808 1 136 . 1 1 14 14 VAL CG2 C 13 24.329 0.02 . 1 . . . . . . . . 5808 1 137 . 1 1 15 15 ASN N N 15 117.050 0.02 . 1 . . . . . . . . 5808 1 138 . 1 1 15 15 ASN H H 1 8.603 0.003 . 1 . . . . . . . . 5808 1 139 . 1 1 15 15 ASN CA C 13 56.279 0.02 . 1 . . . . . . . . 5808 1 140 . 1 1 15 15 ASN HA H 1 4.338 0.003 . 1 . . . . . . . . 5808 1 141 . 1 1 15 15 ASN CB C 13 39.086 0.02 . 1 . . . . . . . . 5808 1 142 . 1 1 15 15 ASN HB2 H 1 2.756 0.003 . 1 . . . . . . . . 5808 1 143 . 1 1 15 15 ASN ND2 N 15 112.579 0.02 . 1 . . . . . . . . 5808 1 144 . 1 1 15 15 ASN HD21 H 1 6.730 0.003 . 1 . . . . . . . . 5808 1 145 . 1 1 15 15 ASN HD22 H 1 7.490 0.002 . 1 . . . . . . . . 5808 1 146 . 1 1 16 16 LYS N N 15 123.601 0.02 . 1 . . . . . . . . 5808 1 147 . 1 1 16 16 LYS H H 1 7.983 0.006 . 1 . . . . . . . . 5808 1 148 . 1 1 16 16 LYS CA C 13 60.275 0.02 . 1 . . . . . . . . 5808 1 149 . 1 1 16 16 LYS HA H 1 3.838 0.003 . 1 . . . . . . . . 5808 1 150 . 1 1 16 16 LYS CB C 13 32.183 0.02 . 1 . . . . . . . . 5808 1 151 . 1 1 16 16 LYS HB2 H 1 1.952 0.003 . 1 . . . . . . . . 5808 1 152 . 1 1 16 16 LYS CG C 13 25.297 0.02 . 1 . . . . . . . . 5808 1 153 . 1 1 16 16 LYS HG2 H 1 1.108 0.005 . 1 . . . . . . . . 5808 1 154 . 1 1 16 16 LYS HG3 H 1 1.508 0.004 . 1 . . . . . . . . 5808 1 155 . 1 1 16 16 LYS CD C 13 30.365 0.02 . 1 . . . . . . . . 5808 1 156 . 1 1 16 16 LYS HD2 H 1 1.639 0.003 . 1 . . . . . . . . 5808 1 157 . 1 1 16 16 LYS CE C 13 41.633 0.02 . 1 . . . . . . . . 5808 1 158 . 1 1 16 16 LYS HE2 H 1 2.788 0.003 . 1 . . . . . . . . 5808 1 159 . 1 1 16 16 LYS HE3 H 1 2.861 0.003 . 1 . . . . . . . . 5808 1 160 . 1 1 17 17 ILE N N 15 120.163 0.02 . 1 . . . . . . . . 5808 1 161 . 1 1 17 17 ILE H H 1 7.640 0.004 . 1 . . . . . . . . 5808 1 162 . 1 1 17 17 ILE CA C 13 65.165 0.02 . 1 . . . . . . . . 5808 1 163 . 1 1 17 17 ILE HA H 1 3.104 0.003 . 1 . . . . . . . . 5808 1 164 . 1 1 17 17 ILE CB C 13 38.321 0.02 . 1 . . . . . . . . 5808 1 165 . 1 1 17 17 ILE HB H 1 1.798 0.005 . 1 . . . . . . . . 5808 1 166 . 1 1 17 17 ILE HG21 H 1 0.750 0.003 . 1 . . . . . . . . 5808 1 167 . 1 1 17 17 ILE HG22 H 1 0.750 0.003 . 1 . . . . . . . . 5808 1 168 . 1 1 17 17 ILE HG23 H 1 0.750 0.003 . 1 . . . . . . . . 5808 1 169 . 1 1 17 17 ILE CG2 C 13 18.421 0.02 . 1 . . . . . . . . 5808 1 170 . 1 1 17 17 ILE CG1 C 13 28.430 0.02 . 1 . . . . . . . . 5808 1 171 . 1 1 17 17 ILE HG12 H 1 0.309 0.003 . 1 . . . . . . . . 5808 1 172 . 1 1 17 17 ILE HG13 H 1 1.058 0.005 . 1 . . . . . . . . 5808 1 173 . 1 1 17 17 ILE HD11 H 1 0.030 0.005 . 1 . . . . . . . . 5808 1 174 . 1 1 17 17 ILE HD12 H 1 0.030 0.005 . 1 . . . . . . . . 5808 1 175 . 1 1 17 17 ILE HD13 H 1 0.030 0.005 . 1 . . . . . . . . 5808 1 176 . 1 1 17 17 ILE CD1 C 13 14.278 0.023 . 1 . . . . . . . . 5808 1 177 . 1 1 18 18 LYS N N 15 119.278 0.02 . 1 . . . . . . . . 5808 1 178 . 1 1 18 18 LYS H H 1 8.334 0.003 . 1 . . . . . . . . 5808 1 179 . 1 1 18 18 LYS CA C 13 59.885 0.02 . 1 . . . . . . . . 5808 1 180 . 1 1 18 18 LYS HA H 1 3.121 0.003 . 1 . . . . . . . . 5808 1 181 . 1 1 18 18 LYS CB C 13 32.604 0.009 . 1 . . . . . . . . 5808 1 182 . 1 1 18 18 LYS HB2 H 1 1.211 0.003 . 1 . . . . . . . . 5808 1 183 . 1 1 18 18 LYS HB3 H 1 1.568 0.002 . 1 . . . . . . . . 5808 1 184 . 1 1 18 18 LYS CG C 13 24.832 0.02 . 1 . . . . . . . . 5808 1 185 . 1 1 18 18 LYS HG2 H 1 0.502 0.002 . 1 . . . . . . . . 5808 1 186 . 1 1 18 18 LYS HG3 H 1 0.713 0.003 . 1 . . . . . . . . 5808 1 187 . 1 1 18 18 LYS CD C 13 29.533 0.022 . 1 . . . . . . . . 5808 1 188 . 1 1 18 18 LYS HD2 H 1 1.314 0.001 . 1 . . . . . . . . 5808 1 189 . 1 1 18 18 LYS HD3 H 1 1.410 0.002 . 1 . . . . . . . . 5808 1 190 . 1 1 18 18 LYS CE C 13 42.077 0.035 . 1 . . . . . . . . 5808 1 191 . 1 1 18 18 LYS HE2 H 1 2.762 0.003 . 1 . . . . . . . . 5808 1 192 . 1 1 19 19 THR N N 15 111.471 0.02 . 1 . . . . . . . . 5808 1 193 . 1 1 19 19 THR H H 1 8.100 0.008 . 1 . . . . . . . . 5808 1 194 . 1 1 19 19 THR CA C 13 65.689 0.02 . 1 . . . . . . . . 5808 1 195 . 1 1 19 19 THR HA H 1 3.732 0.004 . 1 . . . . . . . . 5808 1 196 . 1 1 19 19 THR CB C 13 68.828 0.02 . 1 . . . . . . . . 5808 1 197 . 1 1 19 19 THR HB H 1 4.052 0.003 . 1 . . . . . . . . 5808 1 198 . 1 1 19 19 THR HG21 H 1 1.131 0.006 . 1 . . . . . . . . 5808 1 199 . 1 1 19 19 THR HG22 H 1 1.131 0.006 . 1 . . . . . . . . 5808 1 200 . 1 1 19 19 THR HG23 H 1 1.131 0.006 . 1 . . . . . . . . 5808 1 201 . 1 1 19 19 THR CG2 C 13 21.250 0.02 . 1 . . . . . . . . 5808 1 202 . 1 1 20 20 ARG N N 15 124.572 0.02 . 1 . . . . . . . . 5808 1 203 . 1 1 20 20 ARG H H 1 7.947 0.005 . 1 . . . . . . . . 5808 1 204 . 1 1 20 20 ARG CA C 13 56.055 0.02 . 1 . . . . . . . . 5808 1 205 . 1 1 20 20 ARG HA H 1 3.773 0.005 . 1 . . . . . . . . 5808 1 206 . 1 1 20 20 ARG CB C 13 27.378 0.02 . 1 . . . . . . . . 5808 1 207 . 1 1 20 20 ARG HB2 H 1 1.085 0.003 . 1 . . . . . . . . 5808 1 208 . 1 1 20 20 ARG HB3 H 1 1.584 0.003 . 1 . . . . . . . . 5808 1 209 . 1 1 20 20 ARG CG C 13 24.350 0.02 . 1 . . . . . . . . 5808 1 210 . 1 1 20 20 ARG HG2 H 1 0.448 0.004 . 1 . . . . . . . . 5808 1 211 . 1 1 20 20 ARG HG3 H 1 0.867 0.005 . 1 . . . . . . . . 5808 1 212 . 1 1 20 20 ARG CD C 13 39.800 0.02 . 1 . . . . . . . . 5808 1 213 . 1 1 20 20 ARG HD2 H 1 2.988 0.011 . 1 . . . . . . . . 5808 1 214 . 1 1 21 21 PHE N N 15 113.130 0.02 . 1 . . . . . . . . 5808 1 215 . 1 1 21 21 PHE H H 1 7.162 0.002 . 1 . . . . . . . . 5808 1 216 . 1 1 21 21 PHE HA H 1 4.980 0.007 . 1 . . . . . . . . 5808 1 217 . 1 1 21 21 PHE CB C 13 38.159 0.02 . 1 . . . . . . . . 5808 1 218 . 1 1 21 21 PHE HB2 H 1 2.422 0.006 . 1 . . . . . . . . 5808 1 219 . 1 1 21 21 PHE HB3 H 1 3.900 0.005 . 1 . . . . . . . . 5808 1 220 . 1 1 21 21 PHE HD1 H 1 7.243 0.011 . 1 . . . . . . . . 5808 1 221 . 1 1 21 21 PHE HE1 H 1 6.823 0.003 . 1 . . . . . . . . 5808 1 222 . 1 1 21 21 PHE CD1 C 13 132.303 0.02 . 1 . . . . . . . . 5808 1 223 . 1 1 21 21 PHE CE1 C 13 131.016 0.02 . 1 . . . . . . . . 5808 1 224 . 1 1 21 21 PHE CZ C 13 129.541 0.02 . 1 . . . . . . . . 5808 1 225 . 1 1 21 21 PHE HZ H 1 7.125 0.002 . 1 . . . . . . . . 5808 1 226 . 1 1 22 22 LEU N N 15 126.344 0.02 . 1 . . . . . . . . 5808 1 227 . 1 1 22 22 LEU H H 1 7.212 0.002 . 1 . . . . . . . . 5808 1 228 . 1 1 22 22 LEU CA C 13 59.008 0.02 . 1 . . . . . . . . 5808 1 229 . 1 1 22 22 LEU HA H 1 3.990 0.004 . 1 . . . . . . . . 5808 1 230 . 1 1 22 22 LEU CB C 13 42.266 0.02 . 1 . . . . . . . . 5808 1 231 . 1 1 22 22 LEU HB2 H 1 1.561 0.003 . 1 . . . . . . . . 5808 1 232 . 1 1 22 22 LEU HB3 H 1 1.787 0.004 . 1 . . . . . . . . 5808 1 233 . 1 1 22 22 LEU CG C 13 26.533 0.02 . 1 . . . . . . . . 5808 1 234 . 1 1 22 22 LEU HG H 1 1.877 0.004 . 1 . . . . . . . . 5808 1 235 . 1 1 22 22 LEU HD11 H 1 0.892 0.003 . 1 . . . . . . . . 5808 1 236 . 1 1 22 22 LEU HD12 H 1 0.892 0.003 . 1 . . . . . . . . 5808 1 237 . 1 1 22 22 LEU HD13 H 1 0.892 0.003 . 1 . . . . . . . . 5808 1 238 . 1 1 22 22 LEU HD21 H 1 0.843 0.003 . 1 . . . . . . . . 5808 1 239 . 1 1 22 22 LEU HD22 H 1 0.843 0.003 . 1 . . . . . . . . 5808 1 240 . 1 1 22 22 LEU HD23 H 1 0.843 0.003 . 1 . . . . . . . . 5808 1 241 . 1 1 22 22 LEU CD1 C 13 24.568 0.02 . 1 . . . . . . . . 5808 1 242 . 1 1 22 22 LEU CD2 C 13 24.237 0.02 . 1 . . . . . . . . 5808 1 243 . 1 1 23 23 ASP N N 15 113.038 0.02 . 1 . . . . . . . . 5808 1 244 . 1 1 23 23 ASP H H 1 8.642 0.006 . 1 . . . . . . . . 5808 1 245 . 1 1 23 23 ASP CA C 13 54.151 0.02 . 1 . . . . . . . . 5808 1 246 . 1 1 23 23 ASP HA H 1 4.518 0.005 . 1 . . . . . . . . 5808 1 247 . 1 1 23 23 ASP CB C 13 40.135 0.02 . 1 . . . . . . . . 5808 1 248 . 1 1 23 23 ASP HB2 H 1 2.513 0.002 . 1 . . . . . . . . 5808 1 249 . 1 1 23 23 ASP HB3 H 1 2.548 0.002 . 1 . . . . . . . . 5808 1 250 . 1 1 24 24 HIS N N 15 117.175 0.02 . 1 . . . . . . . . 5808 1 251 . 1 1 24 24 HIS H H 1 7.703 0.004 . 1 . . . . . . . . 5808 1 252 . 1 1 24 24 HIS CA C 13 54.092 0.02 . 1 . . . . . . . . 5808 1 253 . 1 1 24 24 HIS HA H 1 5.173 0.003 . 1 . . . . . . . . 5808 1 254 . 1 1 24 24 HIS CB C 13 30.292 0.02 . 1 . . . . . . . . 5808 1 255 . 1 1 24 24 HIS HB2 H 1 2.959 0.006 . 1 . . . . . . . . 5808 1 256 . 1 1 24 24 HIS HB3 H 1 3.407 0.004 . 1 . . . . . . . . 5808 1 257 . 1 1 24 24 HIS CD2 C 13 120.166 0.02 . 1 . . . . . . . . 5808 1 258 . 1 1 24 24 HIS CE1 C 13 136.59 0.02 . 1 . . . . . . . . 5808 1 259 . 1 1 24 24 HIS HD2 H 1 7.350 0.002 . 1 . . . . . . . . 5808 1 260 . 1 1 24 24 HIS HE1 H 1 8.542 0.001 . 1 . . . . . . . . 5808 1 261 . 1 1 25 25 PRO CD C 13 50.414 0.02 . 1 . . . . . . . . 5808 1 262 . 1 1 25 25 PRO CA C 13 65.218 0.02 . 1 . . . . . . . . 5808 1 263 . 1 1 25 25 PRO HA H 1 4.427 0.004 . 1 . . . . . . . . 5808 1 264 . 1 1 25 25 PRO CB C 13 31.564 0.02 . 1 . . . . . . . . 5808 1 265 . 1 1 25 25 PRO HB2 H 1 2.162 0.002 . 1 . . . . . . . . 5808 1 266 . 1 1 25 25 PRO HB3 H 1 2.418 0.003 . 1 . . . . . . . . 5808 1 267 . 1 1 25 25 PRO CG C 13 27.637 0.02 . 1 . . . . . . . . 5808 1 268 . 1 1 25 25 PRO HG2 H 1 2.073 0.002 . 1 . . . . . . . . 5808 1 269 . 1 1 25 25 PRO HG3 H 1 2.147 0.002 . 1 . . . . . . . . 5808 1 270 . 1 1 25 25 PRO HD2 H 1 3.493 0.006 . 1 . . . . . . . . 5808 1 271 . 1 1 25 25 PRO HD3 H 1 3.702 0.004 . 1 . . . . . . . . 5808 1 272 . 1 1 26 26 GLU N N 15 121.633 0.02 . 1 . . . . . . . . 5808 1 273 . 1 1 26 26 GLU H H 1 10.308 0.001 . 1 . . . . . . . . 5808 1 274 . 1 1 26 26 GLU CA C 13 59.291 0.02 . 1 . . . . . . . . 5808 1 275 . 1 1 26 26 GLU HA H 1 4.195 0.004 . 1 . . . . . . . . 5808 1 276 . 1 1 26 26 GLU CB C 13 27.285 0.02 . 1 . . . . . . . . 5808 1 277 . 1 1 26 26 GLU HB2 H 1 2.024 0.006 . 1 . . . . . . . . 5808 1 278 . 1 1 26 26 GLU HB3 H 1 2.155 0.004 . 1 . . . . . . . . 5808 1 279 . 1 1 26 26 GLU CG C 13 35.353 0.02 . 1 . . . . . . . . 5808 1 280 . 1 1 26 26 GLU HG2 H 1 2.306 0.004 . 1 . . . . . . . . 5808 1 281 . 1 1 26 26 GLU HG3 H 1 2.529 0.006 . 1 . . . . . . . . 5808 1 282 . 1 1 27 27 ILE N N 15 123.675 0.02 . 1 . . . . . . . . 5808 1 283 . 1 1 27 27 ILE H H 1 8.209 0.005 . 1 . . . . . . . . 5808 1 284 . 1 1 27 27 ILE CA C 13 64.540 0.02 . 1 . . . . . . . . 5808 1 285 . 1 1 27 27 ILE HA H 1 3.646 0.003 . 1 . . . . . . . . 5808 1 286 . 1 1 27 27 ILE CB C 13 36.801 0.02 . 1 . . . . . . . . 5808 1 287 . 1 1 27 27 ILE HB H 1 1.508 0.004 . 1 . . . . . . . . 5808 1 288 . 1 1 27 27 ILE HG21 H 1 -0.063 0.001 . 1 . . . . . . . . 5808 1 289 . 1 1 27 27 ILE HG22 H 1 -0.063 0.001 . 1 . . . . . . . . 5808 1 290 . 1 1 27 27 ILE HG23 H 1 -0.063 0.001 . 1 . . . . . . . . 5808 1 291 . 1 1 27 27 ILE CG2 C 13 15.457 0.02 . 1 . . . . . . . . 5808 1 292 . 1 1 27 27 ILE CG1 C 13 28.727 0.02 . 1 . . . . . . . . 5808 1 293 . 1 1 27 27 ILE HG12 H 1 1.124 0.004 . 1 . . . . . . . . 5808 1 294 . 1 1 27 27 ILE HG13 H 1 1.520 0.002 . 1 . . . . . . . . 5808 1 295 . 1 1 27 27 ILE HD11 H 1 0.714 0.006 . 1 . . . . . . . . 5808 1 296 . 1 1 27 27 ILE HD12 H 1 0.714 0.006 . 1 . . . . . . . . 5808 1 297 . 1 1 27 27 ILE HD13 H 1 0.714 0.006 . 1 . . . . . . . . 5808 1 298 . 1 1 27 27 ILE CD1 C 13 11.764 0.02 . 1 . . . . . . . . 5808 1 299 . 1 1 28 28 TYR N N 15 119.737 0.02 . 1 . . . . . . . . 5808 1 300 . 1 1 28 28 TYR H H 1 6.767 0.003 . 1 . . . . . . . . 5808 1 301 . 1 1 28 28 TYR CA C 13 61.181 0.02 . 1 . . . . . . . . 5808 1 302 . 1 1 28 28 TYR HA H 1 4.161 0.003 . 1 . . . . . . . . 5808 1 303 . 1 1 28 28 TYR CB C 13 39.017 0.02 . 1 . . . . . . . . 5808 1 304 . 1 1 28 28 TYR HB2 H 1 3.110 0.005 . 1 . . . . . . . . 5808 1 305 . 1 1 28 28 TYR HB3 H 1 3.216 0.004 . 1 . . . . . . . . 5808 1 306 . 1 1 28 28 TYR HD1 H 1 7.018 0.004 . 1 . . . . . . . . 5808 1 307 . 1 1 28 28 TYR HE1 H 1 6.720 0.005 . 1 . . . . . . . . 5808 1 308 . 1 1 28 28 TYR CD1 C 13 132.453 0.02 . 1 . . . . . . . . 5808 1 309 . 1 1 28 28 TYR CE1 C 13 118.008 0.02 . 1 . . . . . . . . 5808 1 310 . 1 1 29 29 ARG N N 15 116.129 0.02 . 1 . . . . . . . . 5808 1 311 . 1 1 29 29 ARG H H 1 8.171 0.005 . 1 . . . . . . . . 5808 1 312 . 1 1 29 29 ARG CA C 13 59.524 0.02 . 1 . . . . . . . . 5808 1 313 . 1 1 29 29 ARG HA H 1 3.747 0.003 . 1 . . . . . . . . 5808 1 314 . 1 1 29 29 ARG CB C 13 29.770 0.02 . 1 . . . . . . . . 5808 1 315 . 1 1 29 29 ARG HB2 H 1 1.867 0.002 . 1 . . . . . . . . 5808 1 316 . 1 1 29 29 ARG HB3 H 1 1.928 0.002 . 1 . . . . . . . . 5808 1 317 . 1 1 29 29 ARG CG C 13 27.404 0.02 . 1 . . . . . . . . 5808 1 318 . 1 1 29 29 ARG HG2 H 1 1.628 0.003 . 1 . . . . . . . . 5808 1 319 . 1 1 29 29 ARG HG3 H 1 1.856 0.002 . 1 . . . . . . . . 5808 1 320 . 1 1 29 29 ARG CD C 13 43.126 0.02 . 1 . . . . . . . . 5808 1 321 . 1 1 29 29 ARG HD2 H 1 3.152 0.002 . 1 . . . . . . . . 5808 1 322 . 1 1 29 29 ARG HD3 H 1 3.249 0.002 . 1 . . . . . . . . 5808 1 323 . 1 1 30 30 SER N N 15 116.988 0.02 . 1 . . . . . . . . 5808 1 324 . 1 1 30 30 SER H H 1 8.264 0.004 . 1 . . . . . . . . 5808 1 325 . 1 1 30 30 SER CA C 13 62.731 0.02 . 1 . . . . . . . . 5808 1 326 . 1 1 30 30 SER HA H 1 4.144 0.009 . 1 . . . . . . . . 5808 1 327 . 1 1 30 30 SER CB C 13 63.006 0.02 . 1 . . . . . . . . 5808 1 328 . 1 1 30 30 SER HB2 H 1 3.857 0.006 . 1 . . . . . . . . 5808 1 329 . 1 1 31 31 PHE N N 15 123.825 0.02 . 1 . . . . . . . . 5808 1 330 . 1 1 31 31 PHE H H 1 8.110 0.007 . 1 . . . . . . . . 5808 1 331 . 1 1 31 31 PHE CA C 13 60.902 0.02 . 1 . . . . . . . . 5808 1 332 . 1 1 31 31 PHE HA H 1 3.850 0.005 . 1 . . . . . . . . 5808 1 333 . 1 1 31 31 PHE CB C 13 38.278 0.001 . 1 . . . . . . . . 5808 1 334 . 1 1 31 31 PHE HB2 H 1 2.986 0.003 . 1 . . . . . . . . 5808 1 335 . 1 1 31 31 PHE HB3 H 1 3.451 0.007 . 1 . . . . . . . . 5808 1 336 . 1 1 31 31 PHE HD1 H 1 6.782 0.005 . 1 . . . . . . . . 5808 1 337 . 1 1 31 31 PHE HE1 H 1 6.782 0.005 . 1 . . . . . . . . 5808 1 338 . 1 1 31 31 PHE CD1 C 13 132.139 0.02 . 1 . . . . . . . . 5808 1 339 . 1 1 32 32 LEU N N 15 116.527 0.02 . 1 . . . . . . . . 5808 1 340 . 1 1 32 32 LEU H H 1 7.608 0.004 . 1 . . . . . . . . 5808 1 341 . 1 1 32 32 LEU CA C 13 57.482 0.023 . 1 . . . . . . . . 5808 1 342 . 1 1 32 32 LEU HA H 1 3.419 0.005 . 1 . . . . . . . . 5808 1 343 . 1 1 32 32 LEU CB C 13 40.958 0.02 . 1 . . . . . . . . 5808 1 344 . 1 1 32 32 LEU HB2 H 1 1.107 0.007 . 1 . . . . . . . . 5808 1 345 . 1 1 32 32 LEU HB3 H 1 1.737 0.003 . 1 . . . . . . . . 5808 1 346 . 1 1 32 32 LEU CG C 13 26.225 0.02 . 1 . . . . . . . . 5808 1 347 . 1 1 32 32 LEU HG H 1 1.344 0.003 . 1 . . . . . . . . 5808 1 348 . 1 1 32 32 LEU HD11 H 1 0.611 0.002 . 1 . . . . . . . . 5808 1 349 . 1 1 32 32 LEU HD12 H 1 0.611 0.002 . 1 . . . . . . . . 5808 1 350 . 1 1 32 32 LEU HD13 H 1 0.611 0.002 . 1 . . . . . . . . 5808 1 351 . 1 1 32 32 LEU HD21 H 1 0.560 0.002 . 1 . . . . . . . . 5808 1 352 . 1 1 32 32 LEU HD22 H 1 0.560 0.002 . 1 . . . . . . . . 5808 1 353 . 1 1 32 32 LEU HD23 H 1 0.560 0.002 . 1 . . . . . . . . 5808 1 354 . 1 1 32 32 LEU CD1 C 13 25.566 0.013 . 1 . . . . . . . . 5808 1 355 . 1 1 32 32 LEU CD2 C 13 21.615 0.02 . 1 . . . . . . . . 5808 1 356 . 1 1 33 33 GLU N N 15 119.591 0.02 . 1 . . . . . . . . 5808 1 357 . 1 1 33 33 GLU H H 1 8.038 0.002 . 1 . . . . . . . . 5808 1 358 . 1 1 33 33 GLU CA C 13 59.646 0.02 . 1 . . . . . . . . 5808 1 359 . 1 1 33 33 GLU HA H 1 4.068 0.002 . 1 . . . . . . . . 5808 1 360 . 1 1 33 33 GLU HB2 H 1 2.104 0.002 . 1 . . . . . . . . 5808 1 361 . 1 1 33 33 GLU HG2 H 1 2.274 0.002 . 1 . . . . . . . . 5808 1 362 . 1 1 34 34 ILE N N 15 122.447 0.02 . 1 . . . . . . . . 5808 1 363 . 1 1 34 34 ILE H H 1 8.011 0.003 . 1 . . . . . . . . 5808 1 364 . 1 1 34 34 ILE CA C 13 65.057 0.02 . 1 . . . . . . . . 5808 1 365 . 1 1 34 34 ILE HA H 1 3.689 0.003 . 1 . . . . . . . . 5808 1 366 . 1 1 34 34 ILE CB C 13 38.120 0.02 . 1 . . . . . . . . 5808 1 367 . 1 1 34 34 ILE HB H 1 1.762 0.006 . 1 . . . . . . . . 5808 1 368 . 1 1 34 34 ILE HG21 H 1 0.736 0.007 . 1 . . . . . . . . 5808 1 369 . 1 1 34 34 ILE HG22 H 1 0.736 0.007 . 1 . . . . . . . . 5808 1 370 . 1 1 34 34 ILE HG23 H 1 0.736 0.007 . 1 . . . . . . . . 5808 1 371 . 1 1 34 34 ILE CG2 C 13 17.827 0.02 . 1 . . . . . . . . 5808 1 372 . 1 1 34 34 ILE CG1 C 13 28.814 0.02 . 1 . . . . . . . . 5808 1 373 . 1 1 34 34 ILE HG12 H 1 1.024 0.004 . 1 . . . . . . . . 5808 1 374 . 1 1 34 34 ILE HG13 H 1 1.716 0.002 . 1 . . . . . . . . 5808 1 375 . 1 1 34 34 ILE HD11 H 1 0.681 0.001 . 1 . . . . . . . . 5808 1 376 . 1 1 34 34 ILE HD12 H 1 0.681 0.001 . 1 . . . . . . . . 5808 1 377 . 1 1 34 34 ILE HD13 H 1 0.681 0.001 . 1 . . . . . . . . 5808 1 378 . 1 1 34 34 ILE CD1 C 13 14.827 0.02 . 1 . . . . . . . . 5808 1 379 . 1 1 35 35 LEU N N 15 117.698 0.02 . 1 . . . . . . . . 5808 1 380 . 1 1 35 35 LEU H H 1 7.306 0.003 . 1 . . . . . . . . 5808 1 381 . 1 1 35 35 LEU CA C 13 58.085 0.001 . 1 . . . . . . . . 5808 1 382 . 1 1 35 35 LEU HA H 1 3.830 0.004 . 1 . . . . . . . . 5808 1 383 . 1 1 35 35 LEU CB C 13 40.120 0.047 . 1 . . . . . . . . 5808 1 384 . 1 1 35 35 LEU HB2 H 1 1.113 0.007 . 1 . . . . . . . . 5808 1 385 . 1 1 35 35 LEU HB3 H 1 1.683 0.006 . 1 . . . . . . . . 5808 1 386 . 1 1 35 35 LEU CG C 13 25.932 0.009 . 1 . . . . . . . . 5808 1 387 . 1 1 35 35 LEU HG H 1 1.349 0.008 . 1 . . . . . . . . 5808 1 388 . 1 1 35 35 LEU HD11 H 1 0.350 0.006 . 1 . . . . . . . . 5808 1 389 . 1 1 35 35 LEU HD12 H 1 0.350 0.006 . 1 . . . . . . . . 5808 1 390 . 1 1 35 35 LEU HD13 H 1 0.350 0.006 . 1 . . . . . . . . 5808 1 391 . 1 1 35 35 LEU HD21 H 1 0.513 0.005 . 1 . . . . . . . . 5808 1 392 . 1 1 35 35 LEU HD22 H 1 0.513 0.005 . 1 . . . . . . . . 5808 1 393 . 1 1 35 35 LEU HD23 H 1 0.513 0.005 . 1 . . . . . . . . 5808 1 394 . 1 1 35 35 LEU CD1 C 13 25.698 0.070 . 1 . . . . . . . . 5808 1 395 . 1 1 35 35 LEU CD2 C 13 21.393 0.067 . 1 . . . . . . . . 5808 1 396 . 1 1 36 36 HIS N N 15 117.224 0.02 . 1 . . . . . . . . 5808 1 397 . 1 1 36 36 HIS H H 1 8.754 0.004 . 1 . . . . . . . . 5808 1 398 . 1 1 36 36 HIS CA C 13 59.952 0.02 . 1 . . . . . . . . 5808 1 399 . 1 1 36 36 HIS HA H 1 4.208 0.006 . 1 . . . . . . . . 5808 1 400 . 1 1 36 36 HIS CB C 13 29.244 0.02 . 1 . . . . . . . . 5808 1 401 . 1 1 36 36 HIS HB2 H 1 3.150 0.004 . 1 . . . . . . . . 5808 1 402 . 1 1 36 36 HIS HB3 H 1 3.271 0.004 . 1 . . . . . . . . 5808 1 403 . 1 1 36 36 HIS CD2 C 13 120.493 0.02 . 1 . . . . . . . . 5808 1 404 . 1 1 36 36 HIS CE1 C 13 137.14 0.02 . 1 . . . . . . . . 5808 1 405 . 1 1 36 36 HIS HD2 H 1 7.064 0.005 . 1 . . . . . . . . 5808 1 406 . 1 1 36 36 HIS HE1 H 1 8.314 0.002 . 1 . . . . . . . . 5808 1 407 . 1 1 37 37 THR N N 15 119.094 0.02 . 1 . . . . . . . . 5808 1 408 . 1 1 37 37 THR H H 1 8.528 0.006 . 1 . . . . . . . . 5808 1 409 . 1 1 37 37 THR CA C 13 67.171 0.02 . 1 . . . . . . . . 5808 1 410 . 1 1 37 37 THR HA H 1 3.829 0.003 . 1 . . . . . . . . 5808 1 411 . 1 1 37 37 THR CB C 13 68.353 0.02 . 1 . . . . . . . . 5808 1 412 . 1 1 37 37 THR HB H 1 4.416 0.003 . 1 . . . . . . . . 5808 1 413 . 1 1 37 37 THR HG21 H 1 1.241 0.004 . 1 . . . . . . . . 5808 1 414 . 1 1 37 37 THR HG22 H 1 1.241 0.004 . 1 . . . . . . . . 5808 1 415 . 1 1 37 37 THR HG23 H 1 1.241 0.004 . 1 . . . . . . . . 5808 1 416 . 1 1 37 37 THR CG2 C 13 21.891 0.02 . 1 . . . . . . . . 5808 1 417 . 1 1 38 38 TYR N N 15 122.081 0.02 . 1 . . . . . . . . 5808 1 418 . 1 1 38 38 TYR H H 1 8.164 0.005 . 1 . . . . . . . . 5808 1 419 . 1 1 38 38 TYR CA C 13 61.841 0.02 . 1 . . . . . . . . 5808 1 420 . 1 1 38 38 TYR HA H 1 4.097 0.008 . 1 . . . . . . . . 5808 1 421 . 1 1 38 38 TYR CB C 13 38.230 0.02 . 1 . . . . . . . . 5808 1 422 . 1 1 38 38 TYR HB2 H 1 3.104 0.003 . 1 . . . . . . . . 5808 1 423 . 1 1 38 38 TYR HB3 H 1 3.182 0.004 . 1 . . . . . . . . 5808 1 424 . 1 1 38 38 TYR HD1 H 1 6.935 0.015 . 1 . . . . . . . . 5808 1 425 . 1 1 38 38 TYR HE1 H 1 6.711 0.003 . 1 . . . . . . . . 5808 1 426 . 1 1 38 38 TYR CD1 C 13 133.419 0.02 . 1 . . . . . . . . 5808 1 427 . 1 1 38 38 TYR CE1 C 13 118.420 0.02 . 1 . . . . . . . . 5808 1 428 . 1 1 39 39 GLN N N 15 118.544 0.02 . 1 . . . . . . . . 5808 1 429 . 1 1 39 39 GLN H H 1 8.352 0.005 . 1 . . . . . . . . 5808 1 430 . 1 1 39 39 GLN CA C 13 58.281 0.02 . 1 . . . . . . . . 5808 1 431 . 1 1 39 39 GLN HA H 1 3.840 0.004 . 1 . . . . . . . . 5808 1 432 . 1 1 39 39 GLN CB C 13 29.494 0.02 . 1 . . . . . . . . 5808 1 433 . 1 1 39 39 GLN HB2 H 1 2.085 0.002 . 1 . . . . . . . . 5808 1 434 . 1 1 39 39 GLN HB3 H 1 2.131 0.002 . 1 . . . . . . . . 5808 1 435 . 1 1 39 39 GLN CG C 13 33.906 0.031 . 1 . . . . . . . . 5808 1 436 . 1 1 39 39 GLN HG2 H 1 2.320 0.004 . 1 . . . . . . . . 5808 1 437 . 1 1 39 39 GLN HG3 H 1 2.376 0.001 . 1 . . . . . . . . 5808 1 438 . 1 1 39 39 GLN NE2 N 15 109.693 0.02 . 1 . . . . . . . . 5808 1 439 . 1 1 39 39 GLN HE21 H 1 6.794 0.002 . 1 . . . . . . . . 5808 1 440 . 1 1 39 39 GLN HE22 H 1 7.345 0.007 . 1 . . . . . . . . 5808 1 441 . 1 1 40 40 LYS N N 15 119.737 0.02 . 1 . . . . . . . . 5808 1 442 . 1 1 40 40 LYS H H 1 8.152 0.005 . 1 . . . . . . . . 5808 1 443 . 1 1 40 40 LYS CA C 13 59.152 0.02 . 1 . . . . . . . . 5808 1 444 . 1 1 40 40 LYS HA H 1 4.051 0.003 . 1 . . . . . . . . 5808 1 445 . 1 1 40 40 LYS CB C 13 32.378 0.02 . 1 . . . . . . . . 5808 1 446 . 1 1 40 40 LYS HB2 H 1 1.905 0.006 . 1 . . . . . . . . 5808 1 447 . 1 1 40 40 LYS HG2 H 1 1.483 0.002 . 1 . . . . . . . . 5808 1 448 . 1 1 40 40 LYS CD C 13 29.373 0.02 . 1 . . . . . . . . 5808 1 449 . 1 1 40 40 LYS HD2 H 1 1.630 0.003 . 1 . . . . . . . . 5808 1 450 . 1 1 40 40 LYS CE C 13 42.079 0.02 . 1 . . . . . . . . 5808 1 451 . 1 1 40 40 LYS HE2 H 1 2.904 0.003 . 1 . . . . . . . . 5808 1 452 . 1 1 41 41 GLU N N 15 117.626 0.02 . 1 . . . . . . . . 5808 1 453 . 1 1 41 41 GLU H H 1 7.827 0.001 . 1 . . . . . . . . 5808 1 454 . 1 1 41 41 GLU CA C 13 57.555 0.02 . 1 . . . . . . . . 5808 1 455 . 1 1 41 41 GLU HA H 1 4.195 0.004 . 1 . . . . . . . . 5808 1 456 . 1 1 41 41 GLU HB2 H 1 2.045 0.002 . 1 . . . . . . . . 5808 1 457 . 1 1 41 41 GLU HG2 H 1 2.309 0.002 . 1 . . . . . . . . 5808 1 458 . 1 1 42 42 GLN N N 15 116.984 0.02 . 1 . . . . . . . . 5808 1 459 . 1 1 42 42 GLN H H 1 7.621 0.003 . 1 . . . . . . . . 5808 1 460 . 1 1 42 42 GLN CA C 13 56.143 0.02 . 1 . . . . . . . . 5808 1 461 . 1 1 42 42 GLN HA H 1 4.062 0.004 . 1 . . . . . . . . 5808 1 462 . 1 1 42 42 GLN CB C 13 28.735 0.02 . 1 . . . . . . . . 5808 1 463 . 1 1 42 42 GLN HB2 H 1 1.877 0.004 . 1 . . . . . . . . 5808 1 464 . 1 1 42 42 GLN HB3 H 1 2.057 0.005 . 1 . . . . . . . . 5808 1 465 . 1 1 42 42 GLN CG C 13 33.249 0.02 . 1 . . . . . . . . 5808 1 466 . 1 1 42 42 GLN HG2 H 1 2.146 0.003 . 1 . . . . . . . . 5808 1 467 . 1 1 42 42 GLN NE2 N 15 115.149 0.02 . 1 . . . . . . . . 5808 1 468 . 1 1 42 42 GLN HE21 H 1 6.769 0.007 . 1 . . . . . . . . 5808 1 469 . 1 1 42 42 GLN HE22 H 1 6.992 0.001 . 1 . . . . . . . . 5808 1 470 . 1 1 43 43 LEU N N 15 119.553 0.02 . 1 . . . . . . . . 5808 1 471 . 1 1 43 43 LEU H H 1 7.488 0.001 . 1 . . . . . . . . 5808 1 472 . 1 1 43 43 LEU CA C 13 55.432 0.02 . 1 . . . . . . . . 5808 1 473 . 1 1 43 43 LEU HA H 1 4.236 0.004 . 1 . . . . . . . . 5808 1 474 . 1 1 43 43 LEU CB C 13 42.232 0.02 . 1 . . . . . . . . 5808 1 475 . 1 1 43 43 LEU HB2 H 1 1.454 0.002 . 1 . . . . . . . . 5808 1 476 . 1 1 43 43 LEU HB3 H 1 1.646 0.001 . 1 . . . . . . . . 5808 1 477 . 1 1 43 43 LEU CG C 13 26.722 0.02 . 1 . . . . . . . . 5808 1 478 . 1 1 43 43 LEU HG H 1 1.598 0.002 . 1 . . . . . . . . 5808 1 479 . 1 1 43 43 LEU HD11 H 1 0.874 0.002 . 1 . . . . . . . . 5808 1 480 . 1 1 43 43 LEU HD12 H 1 0.874 0.002 . 1 . . . . . . . . 5808 1 481 . 1 1 43 43 LEU HD13 H 1 0.874 0.002 . 1 . . . . . . . . 5808 1 482 . 1 1 43 43 LEU HD21 H 1 0.811 0.003 . 1 . . . . . . . . 5808 1 483 . 1 1 43 43 LEU HD22 H 1 0.811 0.003 . 1 . . . . . . . . 5808 1 484 . 1 1 43 43 LEU HD23 H 1 0.811 0.003 . 1 . . . . . . . . 5808 1 485 . 1 1 43 43 LEU CD1 C 13 25.138 0.02 . 1 . . . . . . . . 5808 1 486 . 1 1 43 43 LEU CD2 C 13 23.243 0.02 . 1 . . . . . . . . 5808 1 487 . 1 1 44 44 HIS N N 15 119.370 0.02 . 1 . . . . . . . . 5808 1 488 . 1 1 44 44 HIS H H 1 8.007 0.002 . 1 . . . . . . . . 5808 1 489 . 1 1 44 44 HIS CA C 13 55.661 0.02 . 1 . . . . . . . . 5808 1 490 . 1 1 44 44 HIS HA H 1 4.660 0.006 . 1 . . . . . . . . 5808 1 491 . 1 1 44 44 HIS HB2 H 1 3.054 0.002 . 1 . . . . . . . . 5808 1 492 . 1 1 44 44 HIS HB3 H 1 3.148 0.002 . 1 . . . . . . . . 5808 1 493 . 1 1 44 44 HIS CD2 C 13 120.028 0.02 . 1 . . . . . . . . 5808 1 494 . 1 1 44 44 HIS CE1 C 13 137.16 0.02 . 1 . . . . . . . . 5808 1 495 . 1 1 44 44 HIS HD2 H 1 7.052 0.002 . 1 . . . . . . . . 5808 1 496 . 1 1 44 44 HIS HE1 H 1 8.035 0.002 . 1 . . . . . . . . 5808 1 497 . 1 1 45 45 THR N N 15 114.687 0.02 . 1 . . . . . . . . 5808 1 498 . 1 1 45 45 THR H H 1 8.017 0.002 . 1 . . . . . . . . 5808 1 499 . 1 1 45 45 THR CA C 13 61.985 0.02 . 1 . . . . . . . . 5808 1 500 . 1 1 45 45 THR HA H 1 4.270 0.010 . 1 . . . . . . . . 5808 1 501 . 1 1 45 45 THR CB C 13 69.943 0.02 . 1 . . . . . . . . 5808 1 502 . 1 1 45 45 THR HB H 1 4.128 0.003 . 1 . . . . . . . . 5808 1 503 . 1 1 45 45 THR HG21 H 1 1.138 0.002 . 1 . . . . . . . . 5808 1 504 . 1 1 45 45 THR HG22 H 1 1.138 0.002 . 1 . . . . . . . . 5808 1 505 . 1 1 45 45 THR HG23 H 1 1.138 0.002 . 1 . . . . . . . . 5808 1 506 . 1 1 45 45 THR CG2 C 13 21.810 0.02 . 1 . . . . . . . . 5808 1 507 . 1 1 46 46 LYS N N 15 124.325 0.02 . 1 . . . . . . . . 5808 1 508 . 1 1 46 46 LYS H H 1 8.382 0.002 . 1 . . . . . . . . 5808 1 509 . 1 1 46 46 LYS CA C 13 57.408 0.02 . 1 . . . . . . . . 5808 1 510 . 1 1 46 46 LYS HA H 1 4.164 0.003 . 1 . . . . . . . . 5808 1 511 . 1 1 46 46 LYS CB C 13 32.461 0.02 . 1 . . . . . . . . 5808 1 512 . 1 1 46 46 LYS HB2 H 1 1.799 0.002 . 1 . . . . . . . . 5808 1 513 . 1 1 46 46 LYS CG C 13 24.751 0.02 . 1 . . . . . . . . 5808 1 514 . 1 1 46 46 LYS HG2 H 1 1.393 0.003 . 1 . . . . . . . . 5808 1 515 . 1 1 46 46 LYS CD C 13 29.146 0.02 . 1 . . . . . . . . 5808 1 516 . 1 1 46 46 LYS HD2 H 1 1.643 0.002 . 1 . . . . . . . . 5808 1 517 . 1 1 46 46 LYS CE C 13 42.481 0.02 . 1 . . . . . . . . 5808 1 518 . 1 1 46 46 LYS HE2 H 1 2.914 0.003 . 1 . . . . . . . . 5808 1 519 . 1 1 47 47 GLY N N 15 110.928 0.02 . 1 . . . . . . . . 5808 1 520 . 1 1 47 47 GLY H H 1 8.680 0.002 . 1 . . . . . . . . 5808 1 521 . 1 1 47 47 GLY CA C 13 45.449 0.02 . 1 . . . . . . . . 5808 1 522 . 1 1 47 47 GLY HA2 H 1 3.784 0.003 . 1 . . . . . . . . 5808 1 523 . 1 1 47 47 GLY HA3 H 1 4.049 0.002 . 1 . . . . . . . . 5808 1 524 . 1 1 48 48 ARG N N 15 120.761 0.02 . 1 . . . . . . . . 5808 1 525 . 1 1 48 48 ARG H H 1 7.847 0.005 . 1 . . . . . . . . 5808 1 526 . 1 1 48 48 ARG CA C 13 53.350 0.02 . 1 . . . . . . . . 5808 1 527 . 1 1 48 48 ARG HA H 1 4.676 0.001 . 1 . . . . . . . . 5808 1 528 . 1 1 48 48 ARG CB C 13 30.667 0.02 . 1 . . . . . . . . 5808 1 529 . 1 1 48 48 ARG HB2 H 1 1.673 0.001 . 1 . . . . . . . . 5808 1 530 . 1 1 48 48 ARG HB3 H 1 1.798 0.001 . 1 . . . . . . . . 5808 1 531 . 1 1 48 48 ARG CG C 13 26.722 0.02 . 1 . . . . . . . . 5808 1 532 . 1 1 48 48 ARG HG2 H 1 1.536 0.002 . 1 . . . . . . . . 5808 1 533 . 1 1 48 48 ARG HG3 H 1 1.581 0.003 . 1 . . . . . . . . 5808 1 534 . 1 1 48 48 ARG CD C 13 43.649 0.02 . 1 . . . . . . . . 5808 1 535 . 1 1 48 48 ARG HD2 H 1 3.130 0.004 . 1 . . . . . . . . 5808 1 536 . 1 1 49 49 PRO CD C 13 50.499 0.02 . 1 . . . . . . . . 5808 1 537 . 1 1 49 49 PRO CA C 13 63.263 0.02 . 1 . . . . . . . . 5808 1 538 . 1 1 49 49 PRO HA H 1 4.384 0.003 . 1 . . . . . . . . 5808 1 539 . 1 1 49 49 PRO CB C 13 31.662 0.02 . 1 . . . . . . . . 5808 1 540 . 1 1 49 49 PRO HB2 H 1 1.761 0.003 . 1 . . . . . . . . 5808 1 541 . 1 1 49 49 PRO HB3 H 1 2.160 0.003 . 1 . . . . . . . . 5808 1 542 . 1 1 49 49 PRO CG C 13 27.350 0.02 . 1 . . . . . . . . 5808 1 543 . 1 1 49 49 PRO HG2 H 1 1.936 0.003 . 1 . . . . . . . . 5808 1 544 . 1 1 49 49 PRO HD2 H 1 3.570 0.005 . 1 . . . . . . . . 5808 1 545 . 1 1 49 49 PRO HD3 H 1 3.736 0.003 . 1 . . . . . . . . 5808 1 546 . 1 1 50 50 PHE N N 15 120.563 0.02 . 1 . . . . . . . . 5808 1 547 . 1 1 50 50 PHE H H 1 8.178 0.003 . 1 . . . . . . . . 5808 1 548 . 1 1 50 50 PHE CA C 13 57.437 0.02 . 1 . . . . . . . . 5808 1 549 . 1 1 50 50 PHE HA H 1 4.588 0.003 . 1 . . . . . . . . 5808 1 550 . 1 1 50 50 PHE CB C 13 40.121 0.02 . 1 . . . . . . . . 5808 1 551 . 1 1 50 50 PHE HB2 H 1 3.006 0.004 . 1 . . . . . . . . 5808 1 552 . 1 1 50 50 PHE HD1 H 1 7.028 0.002 . 1 . . . . . . . . 5808 1 553 . 1 1 50 50 PHE HE1 H 1 7.230 0.002 . 1 . . . . . . . . 5808 1 554 . 1 1 50 50 PHE HD2 H 1 7.131 0.006 . 1 . . . . . . . . 5808 1 555 . 1 1 50 50 PHE HE2 H 1 7.131 0.006 . 1 . . . . . . . . 5808 1 556 . 1 1 50 50 PHE CD1 C 13 131.759 0.02 . 1 . . . . . . . . 5808 1 557 . 1 1 51 51 ARG N N 15 124.233 0.02 . 1 . . . . . . . . 5808 1 558 . 1 1 51 51 ARG H H 1 8.317 0.002 . 1 . . . . . . . . 5808 1 559 . 1 1 51 51 ARG CA C 13 55.861 0.02 . 1 . . . . . . . . 5808 1 560 . 1 1 51 51 ARG HA H 1 4.279 0.004 . 1 . . . . . . . . 5808 1 561 . 1 1 51 51 ARG CB C 13 31.219 0.02 . 1 . . . . . . . . 5808 1 562 . 1 1 51 51 ARG HB2 H 1 1.639 0.002 . 1 . . . . . . . . 5808 1 563 . 1 1 51 51 ARG HB3 H 1 1.780 0.004 . 1 . . . . . . . . 5808 1 564 . 1 1 51 51 ARG CG C 13 26.839 0.02 . 1 . . . . . . . . 5808 1 565 . 1 1 51 51 ARG HG2 H 1 1.529 0.004 . 1 . . . . . . . . 5808 1 566 . 1 1 51 51 ARG CD C 13 43.335 0.02 . 1 . . . . . . . . 5808 1 567 . 1 1 51 51 ARG HD2 H 1 3.090 0.003 . 1 . . . . . . . . 5808 1 568 . 1 1 52 52 GLY N N 15 109.722 0.02 . 1 . . . . . . . . 5808 1 569 . 1 1 52 52 GLY H H 1 7.714 0.005 . 1 . . . . . . . . 5808 1 570 . 1 1 52 52 GLY CA C 13 44.931 0.02 . 1 . . . . . . . . 5808 1 571 . 1 1 52 52 GLY HA2 H 1 3.748 0.003 . 1 . . . . . . . . 5808 1 572 . 1 1 52 52 GLY HA3 H 1 3.955 0.003 . 1 . . . . . . . . 5808 1 573 . 1 1 53 53 MET N N 15 121.085 0.02 . 1 . . . . . . . . 5808 1 574 . 1 1 53 53 MET H H 1 8.396 0.006 . 1 . . . . . . . . 5808 1 575 . 1 1 53 53 MET CA C 13 56.536 0.02 . 1 . . . . . . . . 5808 1 576 . 1 1 53 53 MET HA H 1 4.470 0.002 . 1 . . . . . . . . 5808 1 577 . 1 1 53 53 MET CB C 13 35.025 0.02 . 1 . . . . . . . . 5808 1 578 . 1 1 53 53 MET HB2 H 1 1.916 0.003 . 1 . . . . . . . . 5808 1 579 . 1 1 53 53 MET HB3 H 1 2.015 0.004 . 1 . . . . . . . . 5808 1 580 . 1 1 53 53 MET CG C 13 32.284 0.02 . 1 . . . . . . . . 5808 1 581 . 1 1 53 53 MET HG2 H 1 2.630 0.002 . 1 . . . . . . . . 5808 1 582 . 1 1 53 53 MET HG3 H 1 2.700 0.003 . 1 . . . . . . . . 5808 1 583 . 1 1 53 53 MET HE1 H 1 2.043 0.005 . 1 . . . . . . . . 5808 1 584 . 1 1 53 53 MET HE2 H 1 2.043 0.005 . 1 . . . . . . . . 5808 1 585 . 1 1 53 53 MET HE3 H 1 2.043 0.005 . 1 . . . . . . . . 5808 1 586 . 1 1 53 53 MET CE C 13 17.278 0.02 . 1 . . . . . . . . 5808 1 587 . 1 1 54 54 SER N N 15 120.930 0.02 . 1 . . . . . . . . 5808 1 588 . 1 1 54 54 SER H H 1 8.950 0.001 . 1 . . . . . . . . 5808 1 589 . 1 1 54 54 SER HA H 1 4.790 0.006 . 1 . . . . . . . . 5808 1 590 . 1 1 54 54 SER CB C 13 65.931 0.02 . 1 . . . . . . . . 5808 1 591 . 1 1 54 54 SER HB2 H 1 4.073 0.007 . 1 . . . . . . . . 5808 1 592 . 1 1 54 54 SER HB3 H 1 4.473 0.002 . 1 . . . . . . . . 5808 1 593 . 1 1 55 55 GLU N N 15 120.689 0.02 . 1 . . . . . . . . 5808 1 594 . 1 1 55 55 GLU H H 1 9.088 0.001 . 1 . . . . . . . . 5808 1 595 . 1 1 55 55 GLU CA C 13 60.831 0.02 . 1 . . . . . . . . 5808 1 596 . 1 1 55 55 GLU HA H 1 3.819 0.002 . 1 . . . . . . . . 5808 1 597 . 1 1 55 55 GLU CB C 13 29.425 0.02 . 1 . . . . . . . . 5808 1 598 . 1 1 55 55 GLU HB2 H 1 1.957 0.006 . 1 . . . . . . . . 5808 1 599 . 1 1 55 55 GLU HB3 H 1 2.101 0.002 . 1 . . . . . . . . 5808 1 600 . 1 1 55 55 GLU CG C 13 38.048 0.02 . 1 . . . . . . . . 5808 1 601 . 1 1 55 55 GLU HG2 H 1 2.303 0.007 . 1 . . . . . . . . 5808 1 602 . 1 1 55 55 GLU HG3 H 1 2.428 0.004 . 1 . . . . . . . . 5808 1 603 . 1 1 56 56 GLU N N 15 118.819 0.02 . 1 . . . . . . . . 5808 1 604 . 1 1 56 56 GLU H H 1 8.717 0.002 . 1 . . . . . . . . 5808 1 605 . 1 1 56 56 GLU CA C 13 60.192 0.02 . 1 . . . . . . . . 5808 1 606 . 1 1 56 56 GLU HA H 1 4.034 0.003 . 1 . . . . . . . . 5808 1 607 . 1 1 56 56 GLU HB2 H 1 2.065 0.002 . 1 . . . . . . . . 5808 1 608 . 1 1 56 56 GLU CG C 13 36.882 0.02 . 1 . . . . . . . . 5808 1 609 . 1 1 56 56 GLU HG2 H 1 2.347 0.007 . 1 . . . . . . . . 5808 1 610 . 1 1 57 57 GLU N N 15 121.010 0.02 . 1 . . . . . . . . 5808 1 611 . 1 1 57 57 GLU H H 1 7.905 0.004 . 1 . . . . . . . . 5808 1 612 . 1 1 57 57 GLU HA H 1 4.054 0.002 . 1 . . . . . . . . 5808 1 613 . 1 1 57 57 GLU HB2 H 1 2.073 0.002 . 1 . . . . . . . . 5808 1 614 . 1 1 57 57 GLU CG C 13 37.410 0.02 . 1 . . . . . . . . 5808 1 615 . 1 1 57 57 GLU HG2 H 1 2.359 0.003 . 1 . . . . . . . . 5808 1 616 . 1 1 58 58 VAL N N 15 120.163 0.02 . 1 . . . . . . . . 5808 1 617 . 1 1 58 58 VAL H H 1 8.034 0.003 . 1 . . . . . . . . 5808 1 618 . 1 1 58 58 VAL CA C 13 66.350 0.02 . 1 . . . . . . . . 5808 1 619 . 1 1 58 58 VAL HA H 1 3.556 0.004 . 1 . . . . . . . . 5808 1 620 . 1 1 58 58 VAL CB C 13 31.564 0.02 . 1 . . . . . . . . 5808 1 621 . 1 1 58 58 VAL HB H 1 2.108 0.003 . 1 . . . . . . . . 5808 1 622 . 1 1 58 58 VAL HG11 H 1 0.752 0.004 . 1 . . . . . . . . 5808 1 623 . 1 1 58 58 VAL HG12 H 1 0.752 0.004 . 1 . . . . . . . . 5808 1 624 . 1 1 58 58 VAL HG13 H 1 0.752 0.004 . 1 . . . . . . . . 5808 1 625 . 1 1 58 58 VAL HG21 H 1 0.802 0.003 . 1 . . . . . . . . 5808 1 626 . 1 1 58 58 VAL HG22 H 1 0.802 0.003 . 1 . . . . . . . . 5808 1 627 . 1 1 58 58 VAL HG23 H 1 0.802 0.003 . 1 . . . . . . . . 5808 1 628 . 1 1 58 58 VAL CG1 C 13 21.270 0.010 . 1 . . . . . . . . 5808 1 629 . 1 1 58 58 VAL CG2 C 13 23.740 0.02 . 1 . . . . . . . . 5808 1 630 . 1 1 59 59 PHE N N 15 120.196 0.02 . 1 . . . . . . . . 5808 1 631 . 1 1 59 59 PHE H H 1 8.306 0.003 . 1 . . . . . . . . 5808 1 632 . 1 1 59 59 PHE CA C 13 62.680 0.02 . 1 . . . . . . . . 5808 1 633 . 1 1 59 59 PHE HA H 1 3.954 0.004 . 1 . . . . . . . . 5808 1 634 . 1 1 59 59 PHE CB C 13 38.890 0.02 . 1 . . . . . . . . 5808 1 635 . 1 1 59 59 PHE HB2 H 1 3.064 0.004 . 1 . . . . . . . . 5808 1 636 . 1 1 59 59 PHE HB3 H 1 3.295 0.001 . 1 . . . . . . . . 5808 1 637 . 1 1 60 60 THR N N 15 114.930 0.02 . 1 . . . . . . . . 5808 1 638 . 1 1 60 60 THR H H 1 8.305 0.006 . 1 . . . . . . . . 5808 1 639 . 1 1 60 60 THR CA C 13 66.873 0.02 . 1 . . . . . . . . 5808 1 640 . 1 1 60 60 THR HA H 1 3.751 0.002 . 1 . . . . . . . . 5808 1 641 . 1 1 60 60 THR CB C 13 68.854 0.02 . 1 . . . . . . . . 5808 1 642 . 1 1 60 60 THR HB H 1 4.310 0.001 . 1 . . . . . . . . 5808 1 643 . 1 1 60 60 THR HG21 H 1 1.219 0.006 . 1 . . . . . . . . 5808 1 644 . 1 1 60 60 THR HG22 H 1 1.219 0.006 . 1 . . . . . . . . 5808 1 645 . 1 1 60 60 THR HG23 H 1 1.219 0.006 . 1 . . . . . . . . 5808 1 646 . 1 1 60 60 THR CG2 C 13 21.752 0.02 . 1 . . . . . . . . 5808 1 647 . 1 1 61 61 GLU N N 15 120.587 0.02 . 1 . . . . . . . . 5808 1 648 . 1 1 61 61 GLU H H 1 7.955 0.005 . 1 . . . . . . . . 5808 1 649 . 1 1 61 61 GLU HA H 1 4.048 0.002 . 1 . . . . . . . . 5808 1 650 . 1 1 61 61 GLU HB2 H 1 2.002 0.003 . 1 . . . . . . . . 5808 1 651 . 1 1 61 61 GLU HG2 H 1 2.334 0.002 . 1 . . . . . . . . 5808 1 652 . 1 1 62 62 VAL N N 15 122.214 0.02 . 1 . . . . . . . . 5808 1 653 . 1 1 62 62 VAL H H 1 8.306 0.004 . 1 . . . . . . . . 5808 1 654 . 1 1 62 62 VAL CA C 13 66.836 0.02 . 1 . . . . . . . . 5808 1 655 . 1 1 62 62 VAL HA H 1 2.936 0.005 . 1 . . . . . . . . 5808 1 656 . 1 1 62 62 VAL CB C 13 30.817 0.02 . 1 . . . . . . . . 5808 1 657 . 1 1 62 62 VAL HB H 1 1.466 0.003 . 1 . . . . . . . . 5808 1 658 . 1 1 62 62 VAL HG11 H 1 -0.357 0.004 . 1 . . . . . . . . 5808 1 659 . 1 1 62 62 VAL HG12 H 1 -0.357 0.004 . 1 . . . . . . . . 5808 1 660 . 1 1 62 62 VAL HG13 H 1 -0.357 0.004 . 1 . . . . . . . . 5808 1 661 . 1 1 62 62 VAL HG21 H 1 0.509 0.003 . 1 . . . . . . . . 5808 1 662 . 1 1 62 62 VAL HG22 H 1 0.509 0.003 . 1 . . . . . . . . 5808 1 663 . 1 1 62 62 VAL HG23 H 1 0.509 0.003 . 1 . . . . . . . . 5808 1 664 . 1 1 62 62 VAL CG1 C 13 21.018 0.02 . 1 . . . . . . . . 5808 1 665 . 1 1 62 62 VAL CG2 C 13 23.150 0.02 . 1 . . . . . . . . 5808 1 666 . 1 1 63 63 ALA N N 15 122.306 0.02 . 1 . . . . . . . . 5808 1 667 . 1 1 63 63 ALA H H 1 8.724 0.009 . 1 . . . . . . . . 5808 1 668 . 1 1 63 63 ALA CA C 13 55.266 0.02 . 1 . . . . . . . . 5808 1 669 . 1 1 63 63 ALA HA H 1 3.719 0.003 . 1 . . . . . . . . 5808 1 670 . 1 1 63 63 ALA HB1 H 1 1.147 0.003 . 1 . . . . . . . . 5808 1 671 . 1 1 63 63 ALA HB2 H 1 1.147 0.003 . 1 . . . . . . . . 5808 1 672 . 1 1 63 63 ALA HB3 H 1 1.147 0.003 . 1 . . . . . . . . 5808 1 673 . 1 1 63 63 ALA CB C 13 17.592 0.02 . 1 . . . . . . . . 5808 1 674 . 1 1 64 64 ASN N N 15 114.582 0.02 . 1 . . . . . . . . 5808 1 675 . 1 1 64 64 ASN H H 1 7.507 0.005 . 1 . . . . . . . . 5808 1 676 . 1 1 64 64 ASN CA C 13 55.673 0.02 . 1 . . . . . . . . 5808 1 677 . 1 1 64 64 ASN HA H 1 4.416 0.002 . 1 . . . . . . . . 5808 1 678 . 1 1 64 64 ASN CB C 13 38.431 0.02 . 1 . . . . . . . . 5808 1 679 . 1 1 64 64 ASN HB2 H 1 2.783 0.005 . 1 . . . . . . . . 5808 1 680 . 1 1 64 64 ASN ND2 N 15 113.497 0.02 . 1 . . . . . . . . 5808 1 681 . 1 1 64 64 ASN HD21 H 1 6.890 0.002 . 1 . . . . . . . . 5808 1 682 . 1 1 64 64 ASN HD22 H 1 7.660 0.002 . 1 . . . . . . . . 5808 1 683 . 1 1 65 65 LEU N N 15 121.359 0.02 . 1 . . . . . . . . 5808 1 684 . 1 1 65 65 LEU H H 1 7.495 0.003 . 1 . . . . . . . . 5808 1 685 . 1 1 65 65 LEU CA C 13 57.161 0.02 . 1 . . . . . . . . 5808 1 686 . 1 1 65 65 LEU HA H 1 4.019 0.005 . 1 . . . . . . . . 5808 1 687 . 1 1 65 65 LEU CB C 13 42.294 0.02 . 1 . . . . . . . . 5808 1 688 . 1 1 65 65 LEU HB2 H 1 1.345 0.002 . 1 . . . . . . . . 5808 1 689 . 1 1 65 65 LEU HB3 H 1 1.459 0.002 . 1 . . . . . . . . 5808 1 690 . 1 1 65 65 LEU CG C 13 26.225 0.02 . 1 . . . . . . . . 5808 1 691 . 1 1 65 65 LEU HG H 1 1.581 0.003 . 1 . . . . . . . . 5808 1 692 . 1 1 65 65 LEU HD11 H 1 0.787 0.001 . 1 . . . . . . . . 5808 1 693 . 1 1 65 65 LEU HD12 H 1 0.787 0.001 . 1 . . . . . . . . 5808 1 694 . 1 1 65 65 LEU HD13 H 1 0.787 0.001 . 1 . . . . . . . . 5808 1 695 . 1 1 65 65 LEU HD21 H 1 0.756 0.003 . 1 . . . . . . . . 5808 1 696 . 1 1 65 65 LEU HD22 H 1 0.756 0.003 . 1 . . . . . . . . 5808 1 697 . 1 1 65 65 LEU HD23 H 1 0.756 0.003 . 1 . . . . . . . . 5808 1 698 . 1 1 65 65 LEU CD1 C 13 24.402 0.02 . 1 . . . . . . . . 5808 1 699 . 1 1 65 65 LEU CD2 C 13 24.237 0.02 . 1 . . . . . . . . 5808 1 700 . 1 1 66 66 PHE N N 15 115.332 0.02 . 1 . . . . . . . . 5808 1 701 . 1 1 66 66 PHE H H 1 8.224 0.007 . 1 . . . . . . . . 5808 1 702 . 1 1 66 66 PHE HA H 1 4.827 0.002 . 1 . . . . . . . . 5808 1 703 . 1 1 66 66 PHE CB C 13 36.133 0.02 . 1 . . . . . . . . 5808 1 704 . 1 1 66 66 PHE HB2 H 1 2.881 0.004 . 1 . . . . . . . . 5808 1 705 . 1 1 66 66 PHE HB3 H 1 3.664 0.009 . 1 . . . . . . . . 5808 1 706 . 1 1 66 66 PHE HD1 H 1 6.546 0.005 . 1 . . . . . . . . 5808 1 707 . 1 1 66 66 PHE HE1 H 1 6.596 0.005 . 1 . . . . . . . . 5808 1 708 . 1 1 66 66 PHE HD2 H 1 6.564 0.002 . 1 . . . . . . . . 5808 1 709 . 1 1 66 66 PHE HE2 H 1 6.564 0.002 . 1 . . . . . . . . 5808 1 710 . 1 1 66 66 PHE CD1 C 13 129.065 0.02 . 1 . . . . . . . . 5808 1 711 . 1 1 66 66 PHE CE1 C 13 130.429 0.02 . 1 . . . . . . . . 5808 1 712 . 1 1 66 66 PHE CZ C 13 129.086 0.02 . 1 . . . . . . . . 5808 1 713 . 1 1 66 66 PHE HZ H 1 5.881 0.007 . 1 . . . . . . . . 5808 1 714 . 1 1 67 67 ARG N N 15 121.384 0.02 . 1 . . . . . . . . 5808 1 715 . 1 1 67 67 ARG H H 1 6.952 0.005 . 1 . . . . . . . . 5808 1 716 . 1 1 67 67 ARG CA C 13 58.684 0.02 . 1 . . . . . . . . 5808 1 717 . 1 1 67 67 ARG HA H 1 4.098 0.004 . 1 . . . . . . . . 5808 1 718 . 1 1 67 67 ARG CB C 13 29.770 0.02 . 1 . . . . . . . . 5808 1 719 . 1 1 67 67 ARG HB2 H 1 1.825 0.012 . 1 . . . . . . . . 5808 1 720 . 1 1 67 67 ARG HB3 H 1 1.973 0.003 . 1 . . . . . . . . 5808 1 721 . 1 1 67 67 ARG CG C 13 26.839 0.02 . 1 . . . . . . . . 5808 1 722 . 1 1 67 67 ARG HG2 H 1 1.695 0.003 . 1 . . . . . . . . 5808 1 723 . 1 1 67 67 ARG HG3 H 1 1.800 0.002 . 1 . . . . . . . . 5808 1 724 . 1 1 67 67 ARG CD C 13 43.393 0.02 . 1 . . . . . . . . 5808 1 725 . 1 1 67 67 ARG HD2 H 1 3.247 0.002 . 1 . . . . . . . . 5808 1 726 . 1 1 67 67 ARG HD3 H 1 3.276 0.002 . 1 . . . . . . . . 5808 1 727 . 1 1 68 68 GLY N N 15 115.883 0.02 . 1 . . . . . . . . 5808 1 728 . 1 1 68 68 GLY H H 1 9.396 0.009 . 1 . . . . . . . . 5808 1 729 . 1 1 68 68 GLY CA C 13 45.447 0.02 . 1 . . . . . . . . 5808 1 730 . 1 1 68 68 GLY HA2 H 1 3.863 0.005 . 1 . . . . . . . . 5808 1 731 . 1 1 68 68 GLY HA3 H 1 4.313 0.003 . 1 . . . . . . . . 5808 1 732 . 1 1 69 69 GLN N N 15 120.471 0.02 . 1 . . . . . . . . 5808 1 733 . 1 1 69 69 GLN H H 1 8.488 0.004 . 1 . . . . . . . . 5808 1 734 . 1 1 69 69 GLN HA H 1 4.817 0.002 . 1 . . . . . . . . 5808 1 735 . 1 1 69 69 GLN HB2 H 1 1.836 0.002 . 1 . . . . . . . . 5808 1 736 . 1 1 69 69 GLN HG2 H 1 2.232 0.002 . 1 . . . . . . . . 5808 1 737 . 1 1 69 69 GLN NE2 N 15 111.081 0.02 . 1 . . . . . . . . 5808 1 738 . 1 1 69 69 GLN HE21 H 1 6.758 0.002 . 1 . . . . . . . . 5808 1 739 . 1 1 69 69 GLN HE22 H 1 7.498 0.001 . 1 . . . . . . . . 5808 1 740 . 1 1 70 70 GLU N N 15 120.413 0.02 . 1 . . . . . . . . 5808 1 741 . 1 1 70 70 GLU H H 1 8.580 0.006 . 1 . . . . . . . . 5808 1 742 . 1 1 70 70 GLU CA C 13 61.033 0.02 . 1 . . . . . . . . 5808 1 743 . 1 1 70 70 GLU HA H 1 3.898 0.003 . 1 . . . . . . . . 5808 1 744 . 1 1 70 70 GLU CB C 13 28.942 0.02 . 1 . . . . . . . . 5808 1 745 . 1 1 70 70 GLU HB2 H 1 2.111 0.003 . 1 . . . . . . . . 5808 1 746 . 1 1 70 70 GLU CG C 13 37.304 0.02 . 1 . . . . . . . . 5808 1 747 . 1 1 70 70 GLU HG2 H 1 2.358 0.003 . 1 . . . . . . . . 5808 1 748 . 1 1 70 70 GLU HG3 H 1 2.515 0.003 . 1 . . . . . . . . 5808 1 749 . 1 1 71 71 ASP N N 15 119.342 0.02 . 1 . . . . . . . . 5808 1 750 . 1 1 71 71 ASP H H 1 8.971 0.001 . 1 . . . . . . . . 5808 1 751 . 1 1 71 71 ASP CA C 13 56.467 0.02 . 1 . . . . . . . . 5808 1 752 . 1 1 71 71 ASP HA H 1 4.387 0.003 . 1 . . . . . . . . 5808 1 753 . 1 1 71 71 ASP CB C 13 38.317 0.02 . 1 . . . . . . . . 5808 1 754 . 1 1 71 71 ASP HB2 H 1 2.658 0.003 . 1 . . . . . . . . 5808 1 755 . 1 1 71 71 ASP HB3 H 1 2.822 0.003 . 1 . . . . . . . . 5808 1 756 . 1 1 72 72 LEU N N 15 119.491 0.02 . 1 . . . . . . . . 5808 1 757 . 1 1 72 72 LEU H H 1 7.772 0.004 . 1 . . . . . . . . 5808 1 758 . 1 1 72 72 LEU CA C 13 56.887 0.02 . 1 . . . . . . . . 5808 1 759 . 1 1 72 72 LEU HA H 1 4.298 0.003 . 1 . . . . . . . . 5808 1 760 . 1 1 72 72 LEU CB C 13 41.798 0.02 . 1 . . . . . . . . 5808 1 761 . 1 1 72 72 LEU HB2 H 1 1.014 0.004 . 1 . . . . . . . . 5808 1 762 . 1 1 72 72 LEU HB3 H 1 1.647 0.002 . 1 . . . . . . . . 5808 1 763 . 1 1 72 72 LEU CG C 13 26.317 0.02 . 1 . . . . . . . . 5808 1 764 . 1 1 72 72 LEU HG H 1 1.537 0.006 . 1 . . . . . . . . 5808 1 765 . 1 1 72 72 LEU HD11 H 1 0.153 0.003 . 1 . . . . . . . . 5808 1 766 . 1 1 72 72 LEU HD12 H 1 0.153 0.003 . 1 . . . . . . . . 5808 1 767 . 1 1 72 72 LEU HD13 H 1 0.153 0.003 . 1 . . . . . . . . 5808 1 768 . 1 1 72 72 LEU HD21 H 1 0.486 0.001 . 1 . . . . . . . . 5808 1 769 . 1 1 72 72 LEU HD22 H 1 0.486 0.001 . 1 . . . . . . . . 5808 1 770 . 1 1 72 72 LEU HD23 H 1 0.486 0.001 . 1 . . . . . . . . 5808 1 771 . 1 1 72 72 LEU CD1 C 13 26.095 0.02 . 1 . . . . . . . . 5808 1 772 . 1 1 72 72 LEU CD2 C 13 21.970 0.02 . 1 . . . . . . . . 5808 1 773 . 1 1 73 73 LEU N N 15 120.781 0.02 . 1 . . . . . . . . 5808 1 774 . 1 1 73 73 LEU H H 1 7.885 0.007 . 1 . . . . . . . . 5808 1 775 . 1 1 73 73 LEU CA C 13 57.538 0.02 . 1 . . . . . . . . 5808 1 776 . 1 1 73 73 LEU HA H 1 4.369 0.002 . 1 . . . . . . . . 5808 1 777 . 1 1 73 73 LEU CB C 13 42.053 0.02 . 1 . . . . . . . . 5808 1 778 . 1 1 73 73 LEU HB2 H 1 1.813 0.003 . 1 . . . . . . . . 5808 1 779 . 1 1 73 73 LEU HB3 H 1 2.018 0.003 . 1 . . . . . . . . 5808 1 780 . 1 1 73 73 LEU CG C 13 27.090 0.02 . 1 . . . . . . . . 5808 1 781 . 1 1 73 73 LEU HG H 1 1.840 0.002 . 1 . . . . . . . . 5808 1 782 . 1 1 73 73 LEU HD11 H 1 0.774 0.005 . 1 . . . . . . . . 5808 1 783 . 1 1 73 73 LEU HD12 H 1 0.774 0.005 . 1 . . . . . . . . 5808 1 784 . 1 1 73 73 LEU HD13 H 1 0.774 0.005 . 1 . . . . . . . . 5808 1 785 . 1 1 73 73 LEU HD21 H 1 0.848 0.004 . 1 . . . . . . . . 5808 1 786 . 1 1 73 73 LEU HD22 H 1 0.848 0.004 . 1 . . . . . . . . 5808 1 787 . 1 1 73 73 LEU HD23 H 1 0.848 0.004 . 1 . . . . . . . . 5808 1 788 . 1 1 73 73 LEU CD1 C 13 24.071 0.02 . 1 . . . . . . . . 5808 1 789 . 1 1 73 73 LEU CD2 C 13 24.568 0.02 . 1 . . . . . . . . 5808 1 790 . 1 1 74 74 SER N N 15 115.079 0.02 . 1 . . . . . . . . 5808 1 791 . 1 1 74 74 SER H H 1 8.311 0.005 . 1 . . . . . . . . 5808 1 792 . 1 1 74 74 SER CA C 13 61.695 0.02 . 1 . . . . . . . . 5808 1 793 . 1 1 74 74 SER HA H 1 4.297 0.009 . 1 . . . . . . . . 5808 1 794 . 1 1 74 74 SER CB C 13 68.897 0.02 . 1 . . . . . . . . 5808 1 795 . 1 1 74 74 SER HB2 H 1 4.045 0.003 . 1 . . . . . . . . 5808 1 796 . 1 1 75 75 GLU N N 15 120.114 0.02 . 1 . . . . . . . . 5808 1 797 . 1 1 75 75 GLU H H 1 7.889 0.007 . 1 . . . . . . . . 5808 1 798 . 1 1 75 75 GLU CA C 13 58.637 0.02 . 1 . . . . . . . . 5808 1 799 . 1 1 75 75 GLU HA H 1 4.053 0.005 . 1 . . . . . . . . 5808 1 800 . 1 1 75 75 GLU CB C 13 30.805 0.02 . 1 . . . . . . . . 5808 1 801 . 1 1 75 75 GLU HB2 H 1 1.802 0.003 . 1 . . . . . . . . 5808 1 802 . 1 1 75 75 GLU HB3 H 1 2.022 0.002 . 1 . . . . . . . . 5808 1 803 . 1 1 75 75 GLU CG C 13 36.995 0.02 . 1 . . . . . . . . 5808 1 804 . 1 1 75 75 GLU HG2 H 1 1.936 0.003 . 1 . . . . . . . . 5808 1 805 . 1 1 75 75 GLU HG3 H 1 2.288 0.004 . 1 . . . . . . . . 5808 1 806 . 1 1 76 76 PHE N N 15 119.553 0.02 . 1 . . . . . . . . 5808 1 807 . 1 1 76 76 PHE H H 1 7.650 0.003 . 1 . . . . . . . . 5808 1 808 . 1 1 76 76 PHE CA C 13 60.837 0.02 . 1 . . . . . . . . 5808 1 809 . 1 1 76 76 PHE HA H 1 4.379 0.007 . 1 . . . . . . . . 5808 1 810 . 1 1 76 76 PHE CB C 13 38.936 0.02 . 1 . . . . . . . . 5808 1 811 . 1 1 76 76 PHE HB2 H 1 3.277 0.003 . 1 . . . . . . . . 5808 1 812 . 1 1 76 76 PHE HB3 H 1 4.057 0.005 . 1 . . . . . . . . 5808 1 813 . 1 1 76 76 PHE HD1 H 1 7.337 0.003 . 1 . . . . . . . . 5808 1 814 . 1 1 76 76 PHE HE1 H 1 7.039 0.003 . 1 . . . . . . . . 5808 1 815 . 1 1 76 76 PHE CD1 C 13 131.541 0.02 . 1 . . . . . . . . 5808 1 816 . 1 1 76 76 PHE CE1 C 13 130.351 0.02 . 1 . . . . . . . . 5808 1 817 . 1 1 76 76 PHE CZ C 13 128.698 0.02 . 1 . . . . . . . . 5808 1 818 . 1 1 76 76 PHE HZ H 1 6.798 0.006 . 1 . . . . . . . . 5808 1 819 . 1 1 77 77 GLY N N 15 124.600 0.02 . 1 . . . . . . . . 5808 1 820 . 1 1 77 77 GLY H H 1 7.795 0.003 . 1 . . . . . . . . 5808 1 821 . 1 1 77 77 GLY CA C 13 46.814 0.02 . 1 . . . . . . . . 5808 1 822 . 1 1 77 77 GLY HA2 H 1 3.511 0.002 . 1 . . . . . . . . 5808 1 823 . 1 1 77 77 GLY HA3 H 1 3.869 0.003 . 1 . . . . . . . . 5808 1 824 . 1 1 78 78 GLN N N 15 117.167 0.02 . 1 . . . . . . . . 5808 1 825 . 1 1 78 78 GLN H H 1 7.387 0.004 . 1 . . . . . . . . 5808 1 826 . 1 1 78 78 GLN CA C 13 57.142 0.02 . 1 . . . . . . . . 5808 1 827 . 1 1 78 78 GLN HA H 1 3.884 0.005 . 1 . . . . . . . . 5808 1 828 . 1 1 78 78 GLN CB C 13 28.597 0.02 . 1 . . . . . . . . 5808 1 829 . 1 1 78 78 GLN HB2 H 1 1.643 0.012 . 1 . . . . . . . . 5808 1 830 . 1 1 78 78 GLN CG C 13 33.833 0.028 . 1 . . . . . . . . 5808 1 831 . 1 1 78 78 GLN HG2 H 1 1.872 0.004 . 1 . . . . . . . . 5808 1 832 . 1 1 78 78 GLN HG3 H 1 2.078 0.005 . 1 . . . . . . . . 5808 1 833 . 1 1 78 78 GLN NE2 N 15 111.725 0.02 . 1 . . . . . . . . 5808 1 834 . 1 1 78 78 GLN HE21 H 1 6.942 0.004 . 1 . . . . . . . . 5808 1 835 . 1 1 78 78 GLN HE22 H 1 7.340 0.002 . 1 . . . . . . . . 5808 1 836 . 1 1 79 79 PHE N N 15 115.057 0.02 . 1 . . . . . . . . 5808 1 837 . 1 1 79 79 PHE H H 1 7.665 0.006 . 1 . . . . . . . . 5808 1 838 . 1 1 79 79 PHE CA C 13 58.328 0.02 . 1 . . . . . . . . 5808 1 839 . 1 1 79 79 PHE HA H 1 4.055 0.002 . 1 . . . . . . . . 5808 1 840 . 1 1 79 79 PHE CB C 13 38.606 0.02 . 1 . . . . . . . . 5808 1 841 . 1 1 79 79 PHE HB2 H 1 2.505 0.001 . 1 . . . . . . . . 5808 1 842 . 1 1 79 79 PHE HB3 H 1 2.883 0.002 . 1 . . . . . . . . 5808 1 843 . 1 1 79 79 PHE HD1 H 1 7.236 0.003 . 1 . . . . . . . . 5808 1 844 . 1 1 79 79 PHE HE1 H 1 7.236 0.003 . 1 . . . . . . . . 5808 1 845 . 1 1 79 79 PHE CD1 C 13 132.458 0.02 . 1 . . . . . . . . 5808 1 846 . 1 1 80 80 LEU N N 15 118.370 0.02 . 1 . . . . . . . . 5808 1 847 . 1 1 80 80 LEU H H 1 6.893 0.005 . 1 . . . . . . . . 5808 1 848 . 1 1 80 80 LEU CA C 13 51.948 0.02 . 1 . . . . . . . . 5808 1 849 . 1 1 80 80 LEU HA H 1 4.650 0.001 . 1 . . . . . . . . 5808 1 850 . 1 1 80 80 LEU CB C 13 42.536 0.02 . 1 . . . . . . . . 5808 1 851 . 1 1 80 80 LEU HB2 H 1 1.429 0.004 . 1 . . . . . . . . 5808 1 852 . 1 1 80 80 LEU CG C 13 26.292 0.02 . 1 . . . . . . . . 5808 1 853 . 1 1 80 80 LEU HG H 1 1.249 0.004 . 1 . . . . . . . . 5808 1 854 . 1 1 80 80 LEU HD11 H 1 0.702 0.003 . 1 . . . . . . . . 5808 1 855 . 1 1 80 80 LEU HD12 H 1 0.702 0.003 . 1 . . . . . . . . 5808 1 856 . 1 1 80 80 LEU HD13 H 1 0.702 0.003 . 1 . . . . . . . . 5808 1 857 . 1 1 80 80 LEU HD21 H 1 0.654 0.004 . 1 . . . . . . . . 5808 1 858 . 1 1 80 80 LEU HD22 H 1 0.654 0.004 . 1 . . . . . . . . 5808 1 859 . 1 1 80 80 LEU HD23 H 1 0.654 0.004 . 1 . . . . . . . . 5808 1 860 . 1 1 80 80 LEU CD1 C 13 26.291 0.004 . 1 . . . . . . . . 5808 1 861 . 1 1 80 80 LEU CD2 C 13 23.852 0.035 . 1 . . . . . . . . 5808 1 862 . 1 1 81 81 PRO CD C 13 50.580 0.02 . 1 . . . . . . . . 5808 1 863 . 1 1 81 81 PRO CA C 13 63.941 0.02 . 1 . . . . . . . . 5808 1 864 . 1 1 81 81 PRO HA H 1 4.326 0.004 . 1 . . . . . . . . 5808 1 865 . 1 1 81 81 PRO CB C 13 32.185 0.02 . 1 . . . . . . . . 5808 1 866 . 1 1 81 81 PRO HB2 H 1 1.889 0.003 . 1 . . . . . . . . 5808 1 867 . 1 1 81 81 PRO HB3 H 1 2.318 0.003 . 1 . . . . . . . . 5808 1 868 . 1 1 81 81 PRO CG C 13 27.716 0.02 . 1 . . . . . . . . 5808 1 869 . 1 1 81 81 PRO HG2 H 1 2.053 0.003 . 1 . . . . . . . . 5808 1 870 . 1 1 81 81 PRO HD2 H 1 3.685 0.004 . 1 . . . . . . . . 5808 1 871 . 1 1 82 82 GLU N N 15 120.563 0.02 . 1 . . . . . . . . 5808 1 872 . 1 1 82 82 GLU H H 1 9.056 0.006 . 1 . . . . . . . . 5808 1 873 . 1 1 82 82 GLU CA C 13 57.583 0.02 . 1 . . . . . . . . 5808 1 874 . 1 1 82 82 GLU HA H 1 4.100 0.002 . 1 . . . . . . . . 5808 1 875 . 1 1 82 82 GLU CB C 13 29.597 0.02 . 1 . . . . . . . . 5808 1 876 . 1 1 82 82 GLU HB2 H 1 1.909 0.004 . 1 . . . . . . . . 5808 1 877 . 1 1 82 82 GLU HB3 H 1 2.033 0.003 . 1 . . . . . . . . 5808 1 878 . 1 1 82 82 GLU HG2 H 1 2.274 0.002 . 1 . . . . . . . . 5808 1 879 . 1 1 83 83 ALA N N 15 123.499 0.02 . 1 . . . . . . . . 5808 1 880 . 1 1 83 83 ALA H H 1 8.147 0.001 . 1 . . . . . . . . 5808 1 881 . 1 1 83 83 ALA CA C 13 52.879 0.02 . 1 . . . . . . . . 5808 1 882 . 1 1 83 83 ALA HA H 1 4.200 0.007 . 1 . . . . . . . . 5808 1 883 . 1 1 83 83 ALA HB1 H 1 1.319 0.003 . 1 . . . . . . . . 5808 1 884 . 1 1 83 83 ALA HB2 H 1 1.319 0.003 . 1 . . . . . . . . 5808 1 885 . 1 1 83 83 ALA HB3 H 1 1.319 0.003 . 1 . . . . . . . . 5808 1 886 . 1 1 83 83 ALA CB C 13 19.141 0.02 . 1 . . . . . . . . 5808 1 887 . 1 1 84 84 LYS N N 15 119.186 0.02 . 1 . . . . . . . . 5808 1 888 . 1 1 84 84 LYS H H 1 8.223 0.008 . 1 . . . . . . . . 5808 1 889 . 1 1 84 84 LYS CA C 13 56.369 0.02 . 1 . . . . . . . . 5808 1 890 . 1 1 84 84 LYS HA H 1 4.205 0.003 . 1 . . . . . . . . 5808 1 891 . 1 1 84 84 LYS CB C 13 32.668 0.02 . 1 . . . . . . . . 5808 1 892 . 1 1 84 84 LYS HB2 H 1 1.713 0.002 . 1 . . . . . . . . 5808 1 893 . 1 1 84 84 LYS HB3 H 1 1.826 0.003 . 1 . . . . . . . . 5808 1 894 . 1 1 84 84 LYS CG C 13 24.996 0.02 . 1 . . . . . . . . 5808 1 895 . 1 1 84 84 LYS HG2 H 1 1.367 0.002 . 1 . . . . . . . . 5808 1 896 . 1 1 84 84 LYS CD C 13 29.060 0.02 . 1 . . . . . . . . 5808 1 897 . 1 1 84 84 LYS HD2 H 1 1.628 0.003 . 1 . . . . . . . . 5808 1 898 . 1 1 84 84 LYS CE C 13 42.071 0.02 . 1 . . . . . . . . 5808 1 899 . 1 1 84 84 LYS HE2 H 1 2.911 0.002 . 1 . . . . . . . . 5808 1 900 . 1 1 85 85 ARG N N 15 120.746 0.02 . 1 . . . . . . . . 5808 1 901 . 1 1 85 85 ARG H H 1 8.065 0.010 . 1 . . . . . . . . 5808 1 902 . 1 1 85 85 ARG CA C 13 56.886 0.02 . 1 . . . . . . . . 5808 1 903 . 1 1 85 85 ARG HA H 1 4.152 0.004 . 1 . . . . . . . . 5808 1 904 . 1 1 85 85 ARG CB C 13 30.563 0.02 . 1 . . . . . . . . 5808 1 905 . 1 1 85 85 ARG HB2 H 1 1.702 0.002 . 1 . . . . . . . . 5808 1 906 . 1 1 85 85 ARG HB3 H 1 1.794 0.007 . 1 . . . . . . . . 5808 1 907 . 1 1 85 85 ARG CG C 13 27.109 0.02 . 1 . . . . . . . . 5808 1 908 . 1 1 85 85 ARG HG2 H 1 1.557 0.003 . 1 . . . . . . . . 5808 1 909 . 1 1 85 85 ARG HG3 H 1 1.611 0.002 . 1 . . . . . . . . 5808 1 910 . 1 1 85 85 ARG CD C 13 43.427 0.02 . 1 . . . . . . . . 5808 1 911 . 1 1 85 85 ARG HD2 H 1 3.064 0.002 . 1 . . . . . . . . 5808 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_NOE_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE_1 _Heteronucl_NOE_list.Entry_ID 5808 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $Ex-cond_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type . _Heteronucl_NOE_list.NOE_ref_val . _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID . . 1 $sample_1 . 5808 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 1 1 GLU N N 15 . 1 1 1 1 GLU H H 1 -0.266 0.082 . . . . . . . . . . 5808 1 2 . 1 1 2 2 SER N N 15 . 1 1 2 2 SER H H 1 0.014 0.100 . . . . . . . . . . 5808 1 3 . 1 1 3 3 ASP N N 15 . 1 1 3 3 ASP H H 1 0.168 0.071 . . . . . . . . . . 5808 1 4 . 1 1 4 4 SER N N 15 . 1 1 4 4 SER H H 1 0.275 0.048 . . . . . . . . . . 5808 1 5 . 1 1 5 5 VAL N N 15 . 1 1 5 5 VAL H H 1 0.599 0.025 . . . . . . . . . . 5808 1 6 . 1 1 7 7 PHE N N 15 . 1 1 7 7 PHE H H 1 0.755 0.030 . . . . . . . . . . 5808 1 7 . 1 1 8 8 ASN N N 15 . 1 1 8 8 ASN H H 1 0.733 0.029 . . . . . . . . . . 5808 1 8 . 1 1 9 9 ASN N N 15 . 1 1 9 9 ASN H H 1 0.818 0.033 . . . . . . . . . . 5808 1 9 . 1 1 10 10 ALA N N 15 . 1 1 10 10 ALA H H 1 0.796 0.032 . . . . . . . . . . 5808 1 10 . 1 1 12 12 SER N N 15 . 1 1 12 12 SER H H 1 0.735 0.029 . . . . . . . . . . 5808 1 11 . 1 1 13 13 TYR N N 15 . 1 1 13 13 TYR H H 1 0.794 0.032 . . . . . . . . . . 5808 1 12 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 0.775 0.031 . . . . . . . . . . 5808 1 13 . 1 1 15 15 ASN N N 15 . 1 1 15 15 ASN H H 1 0.771 0.031 . . . . . . . . . . 5808 1 14 . 1 1 16 16 LYS N N 15 . 1 1 16 16 LYS H H 1 0.875 0.035 . . . . . . . . . . 5808 1 15 . 1 1 17 17 ILE N N 15 . 1 1 17 17 ILE H H 1 0.779 0.031 . . . . . . . . . . 5808 1 16 . 1 1 18 18 LYS N N 15 . 1 1 18 18 LYS H H 1 0.894 0.036 . . . . . . . . . . 5808 1 17 . 1 1 19 19 THR N N 15 . 1 1 19 19 THR H H 1 0.761 0.030 . . . . . . . . . . 5808 1 18 . 1 1 20 20 ARG N N 15 . 1 1 20 20 ARG H H 1 0.816 0.033 . . . . . . . . . . 5808 1 19 . 1 1 21 21 PHE N N 15 . 1 1 21 21 PHE H H 1 0.778 0.031 . . . . . . . . . . 5808 1 20 . 1 1 22 22 LEU N N 15 . 1 1 22 22 LEU H H 1 0.728 0.029 . . . . . . . . . . 5808 1 21 . 1 1 23 23 ASP N N 15 . 1 1 23 23 ASP H H 1 0.752 0.030 . . . . . . . . . . 5808 1 22 . 1 1 24 24 HIS N N 15 . 1 1 24 24 HIS H H 1 0.712 0.028 . . . . . . . . . . 5808 1 23 . 1 1 26 26 GLU N N 15 . 1 1 26 26 GLU H H 1 0.747 0.030 . . . . . . . . . . 5808 1 24 . 1 1 27 27 ILE N N 15 . 1 1 27 27 ILE H H 1 0.757 0.030 . . . . . . . . . . 5808 1 25 . 1 1 28 28 TYR N N 15 . 1 1 28 28 TYR H H 1 0.733 0.029 . . . . . . . . . . 5808 1 26 . 1 1 29 29 ARG N N 15 . 1 1 29 29 ARG H H 1 0.788 0.032 . . . . . . . . . . 5808 1 27 . 1 1 30 30 SER N N 15 . 1 1 30 30 SER H H 1 0.783 0.031 . . . . . . . . . . 5808 1 28 . 1 1 31 31 PHE N N 15 . 1 1 31 31 PHE H H 1 0.792 0.032 . . . . . . . . . . 5808 1 29 . 1 1 32 32 LEU N N 15 . 1 1 32 32 LEU H H 1 0.848 0.034 . . . . . . . . . . 5808 1 30 . 1 1 33 33 GLU N N 15 . 1 1 33 33 GLU H H 1 0.686 0.027 . . . . . . . . . . 5808 1 31 . 1 1 34 34 ILE N N 15 . 1 1 34 34 ILE H H 1 0.766 0.031 . . . . . . . . . . 5808 1 32 . 1 1 35 35 LEU N N 15 . 1 1 35 35 LEU H H 1 0.743 0.030 . . . . . . . . . . 5808 1 33 . 1 1 36 36 HIS N N 15 . 1 1 36 36 HIS H H 1 0.755 0.030 . . . . . . . . . . 5808 1 34 . 1 1 37 37 THR N N 15 . 1 1 37 37 THR H H 1 0.796 0.032 . . . . . . . . . . 5808 1 35 . 1 1 38 38 TYR N N 15 . 1 1 38 38 TYR H H 1 0.735 0.029 . . . . . . . . . . 5808 1 36 . 1 1 41 41 GLU N N 15 . 1 1 41 41 GLU H H 1 0.701 0.028 . . . . . . . . . . 5808 1 37 . 1 1 42 42 GLN N N 15 . 1 1 42 42 GLN H H 1 0.689 0.028 . . . . . . . . . . 5808 1 38 . 1 1 43 43 LEU N N 15 . 1 1 43 43 LEU H H 1 0.567 0.030 . . . . . . . . . . 5808 1 39 . 1 1 44 44 HIS N N 15 . 1 1 44 44 HIS H H 1 0.167 0.148 . . . . . . . . . . 5808 1 40 . 1 1 46 46 LYS N N 15 . 1 1 46 46 LYS H H 1 0.369 0.059 . . . . . . . . . . 5808 1 41 . 1 1 47 47 GLY N N 15 . 1 1 47 47 GLY H H 1 0.363 0.107 . . . . . . . . . . 5808 1 42 . 1 1 50 50 PHE N N 15 . 1 1 50 50 PHE H H 1 0.379 0.050 . . . . . . . . . . 5808 1 43 . 1 1 51 51 ARG N N 15 . 1 1 51 51 ARG H H 1 0.391 0.053 . . . . . . . . . . 5808 1 44 . 1 1 52 52 GLY N N 15 . 1 1 52 52 GLY H H 1 0.358 0.084 . . . . . . . . . . 5808 1 45 . 1 1 53 53 MET N N 15 . 1 1 53 53 MET H H 1 0.483 0.040 . . . . . . . . . . 5808 1 46 . 1 1 54 54 SER N N 15 . 1 1 54 54 SER H H 1 0.706 0.031 . . . . . . . . . . 5808 1 47 . 1 1 56 56 GLU N N 15 . 1 1 56 56 GLU H H 1 0.756 0.030 . . . . . . . . . . 5808 1 48 . 1 1 58 58 VAL N N 15 . 1 1 58 58 VAL H H 1 0.719 0.029 . . . . . . . . . . 5808 1 49 . 1 1 59 59 PHE N N 15 . 1 1 59 59 PHE H H 1 0.772 0.031 . . . . . . . . . . 5808 1 50 . 1 1 61 61 GLU N N 15 . 1 1 61 61 GLU H H 1 0.722 0.029 . . . . . . . . . . 5808 1 51 . 1 1 62 62 VAL N N 15 . 1 1 62 62 VAL H H 1 0.763 0.031 . . . . . . . . . . 5808 1 52 . 1 1 63 63 ALA N N 15 . 1 1 63 63 ALA H H 1 0.744 0.030 . . . . . . . . . . 5808 1 53 . 1 1 64 64 ASN N N 15 . 1 1 64 64 ASN H H 1 0.782 0.031 . . . . . . . . . . 5808 1 54 . 1 1 65 65 LEU N N 15 . 1 1 65 65 LEU H H 1 0.810 0.032 . . . . . . . . . . 5808 1 55 . 1 1 66 66 PHE N N 15 . 1 1 66 66 PHE H H 1 0.750 0.030 . . . . . . . . . . 5808 1 56 . 1 1 67 67 ARG N N 15 . 1 1 67 67 ARG H H 1 0.706 0.028 . . . . . . . . . . 5808 1 57 . 1 1 68 68 GLY N N 15 . 1 1 68 68 GLY H H 1 0.690 0.028 . . . . . . . . . . 5808 1 58 . 1 1 69 69 GLN N N 15 . 1 1 69 69 GLN H H 1 0.836 0.033 . . . . . . . . . . 5808 1 59 . 1 1 70 70 GLU N N 15 . 1 1 70 70 GLU H H 1 0.629 0.025 . . . . . . . . . . 5808 1 60 . 1 1 71 71 ASP N N 15 . 1 1 71 71 ASP H H 1 0.773 0.031 . . . . . . . . . . 5808 1 61 . 1 1 72 72 LEU N N 15 . 1 1 72 72 LEU H H 1 0.688 0.028 . . . . . . . . . . 5808 1 62 . 1 1 75 75 GLU N N 15 . 1 1 75 75 GLU H H 1 0.688 0.028 . . . . . . . . . . 5808 1 63 . 1 1 76 76 PHE N N 15 . 1 1 76 76 PHE H H 1 0.711 0.028 . . . . . . . . . . 5808 1 64 . 1 1 77 77 GLY N N 15 . 1 1 77 77 GLY H H 1 0.729 0.029 . . . . . . . . . . 5808 1 65 . 1 1 78 78 GLN N N 15 . 1 1 78 78 GLN H H 1 0.746 0.030 . . . . . . . . . . 5808 1 66 . 1 1 79 79 PHE N N 15 . 1 1 79 79 PHE H H 1 0.765 0.031 . . . . . . . . . . 5808 1 67 . 1 1 80 80 LEU N N 15 . 1 1 80 80 LEU H H 1 0.671 0.027 . . . . . . . . . . 5808 1 68 . 1 1 83 83 ALA N N 15 . 1 1 83 83 ALA H H 1 0.516 0.054 . . . . . . . . . . 5808 1 69 . 1 1 85 85 ARG N N 15 . 1 1 85 85 ARG H H 1 0.400 0.060 . . . . . . . . . . 5808 1 70 . 1 1 94 94 ALA N N 15 . 1 1 94 94 ALA H H 1 -0.316 0.079 . . . . . . . . . . 5808 1 71 . 1 1 96 96 MET N N 15 . 1 1 96 96 MET H H 1 -0.340 0.134 . . . . . . . . . . 5808 1 72 . 1 1 97 97 ASN N N 15 . 1 1 97 97 ASN H H 1 -0.426 0.073 . . . . . . . . . . 5808 1 73 . 1 1 99 99 GLY N N 15 . 1 1 99 99 GLY H H 1 -0.419 0.056 . . . . . . . . . . 5808 1 74 . 1 1 101 101 LYS N N 15 . 1 1 101 101 LYS H H 1 -0.705 0.030 . . . . . . . . . . 5808 1 75 . 1 1 102 102 ASN N N 15 . 1 1 102 102 ASN H H 1 -0.735 0.040 . . . . . . . . . . 5808 1 76 . 1 1 103 103 GLU N N 15 . 1 1 103 103 GLU H H 1 -0.812 0.032 . . . . . . . . . . 5808 1 77 . 1 1 104 104 GLU N N 15 . 1 1 104 104 GLU H H 1 -1.137 0.045 . . . . . . . . . . 5808 1 78 . 1 1 105 105 LYS N N 15 . 1 1 105 105 LYS H H 1 -1.499 0.060 . . . . . . . . . . 5808 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_15N_T1_Set_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode 15N_T1_Set_1 _Heteronucl_T1_list.Entry_ID 5808 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $Ex-cond_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID . . 1 $sample_1 . 5808 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 1 1 GLU N . . 0.708 0.028 . . . . . 5808 1 2 . 1 1 2 2 SER N . . 0.602 0.024 . . . . . 5808 1 3 . 1 1 3 3 ASP N . . 0.565 0.023 . . . . . 5808 1 4 . 1 1 4 4 SER N . . 0.604 0.024 . . . . . 5808 1 5 . 1 1 5 5 VAL N . . 0.666 0.027 . . . . . 5808 1 6 . 1 1 7 7 PHE N . . 0.646 0.026 . . . . . 5808 1 7 . 1 1 8 8 ASN N . . 0.663 0.026 . . . . . 5808 1 8 . 1 1 9 9 ASN N . . 0.666 0.027 . . . . . 5808 1 9 . 1 1 10 10 ALA N . . 0.657 0.026 . . . . . 5808 1 10 . 1 1 12 12 SER N . . 0.660 0.027 . . . . . 5808 1 11 . 1 1 13 13 TYR N . . 0.668 0.027 . . . . . 5808 1 12 . 1 1 14 14 VAL N . . 0.657 0.026 . . . . . 5808 1 13 . 1 1 15 15 ASN N . . 0.661 0.027 . . . . . 5808 1 14 . 1 1 16 16 LYS N . . 0.689 0.028 . . . . . 5808 1 15 . 1 1 17 17 ILE N . . 0.672 0.027 . . . . . 5808 1 16 . 1 1 18 18 LYS N . . 0.650 0.026 . . . . . 5808 1 17 . 1 1 19 19 THR N . . 0.727 0.029 . . . . . 5808 1 18 . 1 1 20 20 ARG N . . 0.690 0.028 . . . . . 5808 1 19 . 1 1 21 21 PHE N . . 0.697 0.028 . . . . . 5808 1 20 . 1 1 22 22 LEU N . . 0.684 0.028 . . . . . 5808 1 21 . 1 1 23 23 ASP N . . 0.707 0.028 . . . . . 5808 1 22 . 1 1 24 24 HIS N . . 0.710 0.028 . . . . . 5808 1 23 . 1 1 26 26 GLU N . . 0.683 0.028 . . . . . 5808 1 24 . 1 1 27 27 ILE N . . 0.698 0.028 . . . . . 5808 1 25 . 1 1 28 28 TYR N . . 0.746 0.032 . . . . . 5808 1 26 . 1 1 29 29 ARG N . . 0.683 0.027 . . . . . 5808 1 27 . 1 1 30 30 SER N . . 0.717 0.029 . . . . . 5808 1 28 . 1 1 31 31 PHE N . . 0.707 0.029 . . . . . 5808 1 29 . 1 1 32 32 LEU N . . 0.710 0.028 . . . . . 5808 1 30 . 1 1 33 33 GLU N . . 0.670 0.027 . . . . . 5808 1 31 . 1 1 34 34 ILE N . . 0.706 0.028 . . . . . 5808 1 32 . 1 1 35 35 LEU N . . 0.690 0.028 . . . . . 5808 1 33 . 1 1 36 36 HIS N . . 0.690 0.028 . . . . . 5808 1 34 . 1 1 37 37 THR N . . 0.683 0.027 . . . . . 5808 1 35 . 1 1 38 38 TYR N . . 0.712 0.028 . . . . . 5808 1 36 . 1 1 41 41 GLU N . . 0.670 0.027 . . . . . 5808 1 37 . 1 1 42 42 GLN N . . 0.677 0.027 . . . . . 5808 1 38 . 1 1 43 43 LEU N . . 0.646 0.026 . . . . . 5808 1 39 . 1 1 44 44 HIS N . . 0.573 0.023 . . . . . 5808 1 40 . 1 1 46 46 LYS N . . 0.606 0.028 . . . . . 5808 1 41 . 1 1 47 47 GLY N . . 0.678 0.122 . . . . . 5808 1 42 . 1 1 50 50 PHE N . . 0.623 0.025 . . . . . 5808 1 43 . 1 1 51 51 ARG N . . 0.590 0.024 . . . . . 5808 1 44 . 1 1 52 52 GLY N . . 0.618 0.025 . . . . . 5808 1 45 . 1 1 53 53 MET N . . 0.644 0.026 . . . . . 5808 1 46 . 1 1 54 54 SER N . . 0.643 0.039 . . . . . 5808 1 47 . 1 1 56 56 GLU N . . 0.748 0.035 . . . . . 5808 1 48 . 1 1 58 58 VAL N . . 0.691 0.028 . . . . . 5808 1 49 . 1 1 59 59 PHE N . . 0.693 0.028 . . . . . 5808 1 50 . 1 1 61 61 GLU N . . 0.671 0.027 . . . . . 5808 1 51 . 1 1 62 62 VAL N . . 0.699 0.028 . . . . . 5808 1 52 . 1 1 63 63 ALA N . . 0.690 0.028 . . . . . 5808 1 53 . 1 1 64 64 ASN N . . 0.715 0.029 . . . . . 5808 1 54 . 1 1 65 65 LEU N . . 0.688 0.027 . . . . . 5808 1 55 . 1 1 66 66 PHE N . . 0.743 0.030 . . . . . 5808 1 56 . 1 1 67 67 ARG N . . 0.699 0.028 . . . . . 5808 1 57 . 1 1 68 68 GLY N . . 0.713 0.043 . . . . . 5808 1 58 . 1 1 69 69 GLN N . . 0.692 0.028 . . . . . 5808 1 59 . 1 1 70 70 GLU N . . 0.685 0.027 . . . . . 5808 1 60 . 1 1 71 71 ASP N . . 0.682 0.027 . . . . . 5808 1 61 . 1 1 72 72 LEU N . . 0.669 0.027 . . . . . 5808 1 62 . 1 1 75 75 GLU N . . 0.683 0.028 . . . . . 5808 1 63 . 1 1 76 76 PHE N . . 0.659 0.026 . . . . . 5808 1 64 . 1 1 77 77 GLY N . . 0.684 0.028 . . . . . 5808 1 65 . 1 1 78 78 GLN N . . 0.661 0.027 . . . . . 5808 1 66 . 1 1 79 79 PHE N . . 0.667 0.027 . . . . . 5808 1 67 . 1 1 80 80 LEU N . . 0.701 0.028 . . . . . 5808 1 68 . 1 1 83 83 ALA N . . 0.634 0.025 . . . . . 5808 1 69 . 1 1 85 85 ARG N . . 0.602 0.024 . . . . . 5808 1 70 . 1 1 94 94 ALA N . . 0.651 0.026 . . . . . 5808 1 71 . 1 1 96 96 MET N . . 0.636 0.025 . . . . . 5808 1 72 . 1 1 97 97 ASN N . . 0.611 0.025 . . . . . 5808 1 73 . 1 1 99 99 GLY N . . 0.664 0.026 . . . . . 5808 1 74 . 1 1 101 101 LYS N . . 0.694 0.028 . . . . . 5808 1 75 . 1 1 102 102 ASN N . . 0.703 0.028 . . . . . 5808 1 76 . 1 1 103 103 GLU N . . 0.741 0.030 . . . . . 5808 1 77 . 1 1 104 104 GLU N . . 0.780 0.031 . . . . . 5808 1 78 . 1 1 105 105 LYS N . . 1.016 0.040 . . . . . 5808 1 stop_ save_ ###################### # Order parameters # ###################### save_S2_parameters_label _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode S2_parameters_label _Order_parameter_list.Entry_ID 5808 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $Ex-cond_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID . . 1 $sample_1 . 5808 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 1 1 GLU N . . 0.136 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 2 . 1 1 2 2 SER N . . 0.212 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 3 . 1 1 3 3 ASP N . . 0.261 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 4 . 1 1 4 4 SER N . . 0.363 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 5 . 1 1 5 5 VAL N . . 0.841 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 6 . 1 1 7 7 PHE N . . 0.900 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 7 . 1 1 8 8 ASN N . . 0.879 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 8 . 1 1 9 9 ASN N . . 0.940 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 9 . 1 1 10 10 ALA N . . 0.939 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 10 . 1 1 12 12 SER N . . 0.903 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 11 . 1 1 13 13 TYR N . . 0.922 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 12 . 1 1 14 14 VAL N . . 0.932 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 13 . 1 1 15 15 ASN N . . 0.927 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 14 . 1 1 16 16 LYS N . . 0.976 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 15 . 1 1 17 17 ILE N . . 0.905 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 16 . 1 1 18 18 LYS N . . 1.000 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 17 . 1 1 19 19 THR N . . 0.886 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 18 . 1 1 20 20 ARG N . . 0.933 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 19 . 1 1 21 21 PHE N . . 0.863 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 20 . 1 1 22 22 LEU N . . 0.894 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 21 . 1 1 23 23 ASP N . . 0.881 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 22 . 1 1 24 24 HIS N . . 0.827 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 23 . 1 1 26 26 GLU N . . 0.891 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 24 . 1 1 27 27 ILE N . . 0.940 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 25 . 1 1 28 28 TYR N . . 0.876 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 26 . 1 1 29 29 ARG N . . 0.934 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 27 . 1 1 30 30 SER N . . 0.900 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 28 . 1 1 31 31 PHE N . . 0.885 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 29 . 1 1 32 32 LEU N . . 0.918 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 30 . 1 1 33 33 GLU N . . 0.881 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 31 . 1 1 34 34 ILE N . . 0.925 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 32 . 1 1 35 35 LEU N . . 0.937 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 33 . 1 1 36 36 HIS N . . 0.929 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 34 . 1 1 37 37 THR N . . 0.935 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 35 . 1 1 38 38 TYR N . . 0.875 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 36 . 1 1 41 41 GLU N . . 0.898 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 37 . 1 1 42 42 GLN N . . 0.900 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 38 . 1 1 43 43 LEU N . . 0.687 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 39 . 1 1 44 44 HIS N . . 0.324 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 40 . 1 1 46 46 LYS N . . 0.521 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 41 . 1 1 47 47 GLY N . . 0.330 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 42 . 1 1 50 50 PHE N . . 0.497 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 43 . 1 1 51 51 ARG N . . 0.518 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 44 . 1 1 52 52 GLY N . . 0.551 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 45 . 1 1 53 53 MET N . . 0.583 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 46 . 1 1 56 56 GLU N . . 0.873 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 47 . 1 1 58 58 VAL N . . 0.899 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 48 . 1 1 59 59 PHE N . . 0.937 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 49 . 1 1 61 61 GLU N . . 0.922 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 50 . 1 1 62 62 VAL N . . 0.911 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 51 . 1 1 63 63 ALA N . . 0.930 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 52 . 1 1 64 64 ASN N . . 0.891 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 53 . 1 1 65 65 LEU N . . 0.901 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 54 . 1 1 66 66 PHE N . . 0.883 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 55 . 1 1 67 67 ARG N . . 0.858 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 56 . 1 1 68 68 GLY N . . 0.853 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 57 . 1 1 69 69 GLN N . . 0.864 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 58 . 1 1 70 70 GLU N . . 0.833 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 59 . 1 1 71 71 ASP N . . 0.921 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 60 . 1 1 72 72 LEU N . . 0.777 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 61 . 1 1 75 75 GLU N . . 0.873 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 62 . 1 1 76 76 PHE N . . 0.892 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 63 . 1 1 77 77 GLY N . . 0.862 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 64 . 1 1 78 78 GLN N . . 0.918 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 65 . 1 1 79 79 PHE N . . 0.915 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 66 . 1 1 80 80 LEU N . . 0.865 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 67 . 1 1 83 83 ALA N . . 0.714 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 68 . 1 1 85 85 ARG N . . 0.478 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 69 . 1 1 94 94 ALA N . . 0.065 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 70 . 1 1 96 96 MET N . . 0.070 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 71 . 1 1 97 97 ASN N . . 0.055 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 72 . 1 1 99 99 GLY N . . 0.054 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 73 . 1 1 101 101 LYS N . . 0.035 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 74 . 1 1 102 102 ASN N . . 0.063 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 75 . 1 1 103 103 GLU N . . 0.024 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 76 . 1 1 104 104 GLU N . . 0.021 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 77 . 1 1 105 105 LYS N . . 0.024 . . . . . . . . . . . . . . . . . . . . . . . . 5808 1 stop_ save_