data_7430 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7430 _Entry.Title ; Solution structure of Reduced ERp18 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-09-25 _Entry.Accession_date 2008-09-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.112 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Michelle Rowe . L. . 7430 2 Heli Alanen . I. . 7430 3 Lloyd Ruddock . W. . 7430 4 Geoff Kelly . . . 7430 5 Jurgen Schmidt . M. . 7430 6 Richard Williamson . A. . 7430 7 Mark Howard . J. . 7430 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 7430 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'Department of Biosciences, University of Kent' . 7430 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'endoplasmic reticulum' . 7430 oxidase . 7430 'thioredoxin fold' . 7430 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7430 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 287 7430 '15N chemical shifts' 153 7430 '1H chemical shifts' 161 7430 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2009-05-25 2008-09-25 update author 'complete entry citation' 7430 1 . . 2009-04-22 2008-09-25 original author 'original release' 7430 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15964 'Oxidised ERp18' 7430 PDB 2K8V 'BMRB Entry Tracking System' 7430 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7430 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19361226 _Citation.Full_citation . _Citation.Title 'Solution Structure and Dynamics of ERp18: a Small ER Resident Oxidoreductase' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 48 _Citation.Journal_issue 21 _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 4596 _Citation.Page_last 4606 _Citation.Year 2009 _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 Michelle Rowe . L. . 7430 1 2 Lloyd Ruddock . W. . 7430 1 3 Geoff Kelly . . . 7430 1 4 Jurgen Schmidt . M. . 7430 1 5 Richard Williamson . A. . 7430 1 6 Mark Howard . J. . 7430 1 stop_ save_ save_reference_citation _Citation.Sf_category citations _Citation.Sf_framecode reference_citation _Citation.Entry_ID 7430 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12761212 _Citation.Full_citation . _Citation.Title 'Functional Characterization of ERp18, a New Endoplasmic Reticulum-located Thioredoxin Superfamily Member' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 278 _Citation.Journal_issue 31 _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 28912 _Citation.Page_last 28920 _Citation.Year 2003 _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 Heli Alanen . I. . 7430 2 2 Richard Williamson . A. . 7430 2 3 Mark Howard . J. . 7430 2 4 Anna-Kaisa Lappi . . . 7430 2 5 Heli Jantti . P. . 7430 2 6 Sini Rautio . M. . 7430 2 7 Sakari Kellokupu . . . 7430 2 8 Lloyd Ruddock . W. . 7430 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7430 _Assembly.ID 1 _Assembly.Name ERp18 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ERp18 1 $ERp18 A . yes native no no . . . 7430 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ERp18 _Entity.Sf_category entity _Entity.Sf_framecode ERp18 _Entity.Entry_ID 7430 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ERp18 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MHHHHHHMSDGHNGLGKGFG DHIHWRTLEDGKKEAAASGL PLMVIIHKSWCGACKALKPK FAESTEISELSHNFVMVNLE DEEEPKDEDFSPDGGYIPRI LFLDPSGKVHPEIINENGNP SYKYFYVSAEQVVQGMKEAQ ERLTGDAFRKKHLEDEL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; x1,M x2,H x3,H ... 170,D 171,E 172,L ; _Entity.Polymer_author_seq_details 'Residues 1-8 represent a non-native affinity tag' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 157 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 17771 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The molecule contains an N-terminal His-tag (MHHHHHHM) followed by the ERp18 sequence with the first S being residue 24 in full length ERp18 numbering' _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 BMRB 15964 . ERp18 . . . . . 100.00 157 100.00 100.00 1.85e-111 . . . . 7430 1 2 no BMRB 16962 . ERp18 . . . . . 100.00 157 100.00 100.00 1.85e-111 . . . . 7430 1 3 no PDB 2K8V . "Solution Structure Of Oxidised Erp18" . . . . . 100.00 157 100.00 100.00 1.85e-111 . . . . 7430 1 4 no DBJ BAG52132 . "unnamed protein product [Homo sapiens]" . . . . . 94.90 172 100.00 100.00 9.06e-105 . . . . 7430 1 5 no GB AAD20035 . "Unknown [Homo sapiens]" . . . . . 94.90 172 100.00 100.00 9.06e-105 . . . . 7430 1 6 no GB AAH01493 . "Thioredoxin domain containing 12 (endoplasmic reticulum) [Homo sapiens]" . . . . . 94.90 172 100.00 100.00 9.06e-105 . . . . 7430 1 7 no GB AAH08913 . "Thioredoxin domain containing 12 (endoplasmic reticulum) [Homo sapiens]" . . . . . 94.90 172 99.33 99.33 2.15e-103 . . . . 7430 1 8 no GB AAH08953 . "Thioredoxin domain containing 12 (endoplasmic reticulum) [Homo sapiens]" . . . . . 94.90 172 100.00 100.00 9.06e-105 . . . . 7430 1 9 no GB AAN34781 . "thioredoxin-like protein p19 [Homo sapiens]" . . . . . 94.90 172 100.00 100.00 9.06e-105 . . . . 7430 1 10 no REF NP_001253090 . "thioredoxin domain containing 12 (endoplasmic reticulum) precursor [Macaca mulatta]" . . . . . 94.90 172 99.33 100.00 1.46e-104 . . . . 7430 1 11 no REF NP_056997 . "thioredoxin domain-containing protein 12 precursor [Homo sapiens]" . . . . . 94.90 172 100.00 100.00 9.06e-105 . . . . 7430 1 12 no REF XP_001110583 . "PREDICTED: thioredoxin domain-containing protein 12 [Macaca mulatta]" . . . . . 94.90 208 98.66 100.00 1.31e-103 . . . . 7430 1 13 no REF XP_002915769 . "PREDICTED: thioredoxin domain-containing protein 12-like isoform 1 [Ailuropoda melanoleuca]" . . . . . 94.90 172 97.32 99.33 2.60e-102 . . . . 7430 1 14 no REF XP_003364421 . "PREDICTED: thioredoxin domain-containing protein 12-like isoform X1 [Equus caballus]" . . . . . 94.90 172 97.99 99.33 8.90e-103 . . . . 7430 1 15 no SP O95881 . "RecName: Full=Thioredoxin domain-containing protein 12; AltName: Full=Endoplasmic reticulum resident protein 18; Short=ER prote" . . . . . 94.90 172 100.00 100.00 9.06e-105 . . . . 7430 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 16 MET . 7430 1 2 17 HIS . 7430 1 3 18 HIS . 7430 1 4 19 HIS . 7430 1 5 20 HIS . 7430 1 6 21 HIS . 7430 1 7 22 HIS . 7430 1 8 23 MET . 7430 1 9 24 SER . 7430 1 10 25 ASP . 7430 1 11 26 GLY . 7430 1 12 27 HIS . 7430 1 13 28 ASN . 7430 1 14 29 GLY . 7430 1 15 30 LEU . 7430 1 16 31 GLY . 7430 1 17 32 LYS . 7430 1 18 33 GLY . 7430 1 19 34 PHE . 7430 1 20 35 GLY . 7430 1 21 36 ASP . 7430 1 22 37 HIS . 7430 1 23 38 ILE . 7430 1 24 39 HIS . 7430 1 25 40 TRP . 7430 1 26 41 ARG . 7430 1 27 42 THR . 7430 1 28 43 LEU . 7430 1 29 44 GLU . 7430 1 30 45 ASP . 7430 1 31 46 GLY . 7430 1 32 47 LYS . 7430 1 33 48 LYS . 7430 1 34 49 GLU . 7430 1 35 50 ALA . 7430 1 36 51 ALA . 7430 1 37 52 ALA . 7430 1 38 53 SER . 7430 1 39 54 GLY . 7430 1 40 55 LEU . 7430 1 41 56 PRO . 7430 1 42 57 LEU . 7430 1 43 58 MET . 7430 1 44 59 VAL . 7430 1 45 60 ILE . 7430 1 46 61 ILE . 7430 1 47 62 HIS . 7430 1 48 63 LYS . 7430 1 49 64 SER . 7430 1 50 65 TRP . 7430 1 51 66 CYS . 7430 1 52 67 GLY . 7430 1 53 68 ALA . 7430 1 54 69 CYS . 7430 1 55 70 LYS . 7430 1 56 71 ALA . 7430 1 57 72 LEU . 7430 1 58 73 LYS . 7430 1 59 74 PRO . 7430 1 60 75 LYS . 7430 1 61 76 PHE . 7430 1 62 77 ALA . 7430 1 63 78 GLU . 7430 1 64 79 SER . 7430 1 65 80 THR . 7430 1 66 81 GLU . 7430 1 67 82 ILE . 7430 1 68 83 SER . 7430 1 69 84 GLU . 7430 1 70 85 LEU . 7430 1 71 86 SER . 7430 1 72 87 HIS . 7430 1 73 88 ASN . 7430 1 74 89 PHE . 7430 1 75 90 VAL . 7430 1 76 91 MET . 7430 1 77 92 VAL . 7430 1 78 93 ASN . 7430 1 79 94 LEU . 7430 1 80 95 GLU . 7430 1 81 96 ASP . 7430 1 82 97 GLU . 7430 1 83 98 GLU . 7430 1 84 99 GLU . 7430 1 85 100 PRO . 7430 1 86 101 LYS . 7430 1 87 102 ASP . 7430 1 88 103 GLU . 7430 1 89 104 ASP . 7430 1 90 105 PHE . 7430 1 91 106 SER . 7430 1 92 107 PRO . 7430 1 93 108 ASP . 7430 1 94 109 GLY . 7430 1 95 110 GLY . 7430 1 96 111 TYR . 7430 1 97 112 ILE . 7430 1 98 113 PRO . 7430 1 99 114 ARG . 7430 1 100 115 ILE . 7430 1 101 116 LEU . 7430 1 102 117 PHE . 7430 1 103 118 LEU . 7430 1 104 119 ASP . 7430 1 105 120 PRO . 7430 1 106 121 SER . 7430 1 107 122 GLY . 7430 1 108 123 LYS . 7430 1 109 124 VAL . 7430 1 110 125 HIS . 7430 1 111 126 PRO . 7430 1 112 127 GLU . 7430 1 113 128 ILE . 7430 1 114 129 ILE . 7430 1 115 130 ASN . 7430 1 116 131 GLU . 7430 1 117 132 ASN . 7430 1 118 133 GLY . 7430 1 119 134 ASN . 7430 1 120 135 PRO . 7430 1 121 136 SER . 7430 1 122 137 TYR . 7430 1 123 138 LYS . 7430 1 124 139 TYR . 7430 1 125 140 PHE . 7430 1 126 141 TYR . 7430 1 127 142 VAL . 7430 1 128 143 SER . 7430 1 129 144 ALA . 7430 1 130 145 GLU . 7430 1 131 146 GLN . 7430 1 132 147 VAL . 7430 1 133 148 VAL . 7430 1 134 149 GLN . 7430 1 135 150 GLY . 7430 1 136 151 MET . 7430 1 137 152 LYS . 7430 1 138 153 GLU . 7430 1 139 154 ALA . 7430 1 140 155 GLN . 7430 1 141 156 GLU . 7430 1 142 157 ARG . 7430 1 143 158 LEU . 7430 1 144 159 THR . 7430 1 145 160 GLY . 7430 1 146 161 ASP . 7430 1 147 162 ALA . 7430 1 148 163 PHE . 7430 1 149 164 ARG . 7430 1 150 165 LYS . 7430 1 151 166 LYS . 7430 1 152 167 HIS . 7430 1 153 168 LEU . 7430 1 154 169 GLU . 7430 1 155 170 ASP . 7430 1 156 171 GLU . 7430 1 157 172 LEU . 7430 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 7430 1 . HIS 2 2 7430 1 . HIS 3 3 7430 1 . HIS 4 4 7430 1 . HIS 5 5 7430 1 . HIS 6 6 7430 1 . HIS 7 7 7430 1 . MET 8 8 7430 1 . SER 9 9 7430 1 . ASP 10 10 7430 1 . GLY 11 11 7430 1 . HIS 12 12 7430 1 . ASN 13 13 7430 1 . GLY 14 14 7430 1 . LEU 15 15 7430 1 . GLY 16 16 7430 1 . LYS 17 17 7430 1 . GLY 18 18 7430 1 . PHE 19 19 7430 1 . GLY 20 20 7430 1 . ASP 21 21 7430 1 . HIS 22 22 7430 1 . ILE 23 23 7430 1 . HIS 24 24 7430 1 . TRP 25 25 7430 1 . ARG 26 26 7430 1 . THR 27 27 7430 1 . LEU 28 28 7430 1 . GLU 29 29 7430 1 . ASP 30 30 7430 1 . GLY 31 31 7430 1 . LYS 32 32 7430 1 . LYS 33 33 7430 1 . GLU 34 34 7430 1 . ALA 35 35 7430 1 . ALA 36 36 7430 1 . ALA 37 37 7430 1 . SER 38 38 7430 1 . GLY 39 39 7430 1 . LEU 40 40 7430 1 . PRO 41 41 7430 1 . LEU 42 42 7430 1 . MET 43 43 7430 1 . VAL 44 44 7430 1 . ILE 45 45 7430 1 . ILE 46 46 7430 1 . HIS 47 47 7430 1 . LYS 48 48 7430 1 . SER 49 49 7430 1 . TRP 50 50 7430 1 . CYS 51 51 7430 1 . GLY 52 52 7430 1 . ALA 53 53 7430 1 . CYS 54 54 7430 1 . LYS 55 55 7430 1 . ALA 56 56 7430 1 . LEU 57 57 7430 1 . LYS 58 58 7430 1 . PRO 59 59 7430 1 . LYS 60 60 7430 1 . PHE 61 61 7430 1 . ALA 62 62 7430 1 . GLU 63 63 7430 1 . SER 64 64 7430 1 . THR 65 65 7430 1 . GLU 66 66 7430 1 . ILE 67 67 7430 1 . SER 68 68 7430 1 . GLU 69 69 7430 1 . LEU 70 70 7430 1 . SER 71 71 7430 1 . HIS 72 72 7430 1 . ASN 73 73 7430 1 . PHE 74 74 7430 1 . VAL 75 75 7430 1 . MET 76 76 7430 1 . VAL 77 77 7430 1 . ASN 78 78 7430 1 . LEU 79 79 7430 1 . GLU 80 80 7430 1 . ASP 81 81 7430 1 . GLU 82 82 7430 1 . GLU 83 83 7430 1 . GLU 84 84 7430 1 . PRO 85 85 7430 1 . LYS 86 86 7430 1 . ASP 87 87 7430 1 . GLU 88 88 7430 1 . ASP 89 89 7430 1 . PHE 90 90 7430 1 . SER 91 91 7430 1 . PRO 92 92 7430 1 . ASP 93 93 7430 1 . GLY 94 94 7430 1 . GLY 95 95 7430 1 . TYR 96 96 7430 1 . ILE 97 97 7430 1 . PRO 98 98 7430 1 . ARG 99 99 7430 1 . ILE 100 100 7430 1 . LEU 101 101 7430 1 . PHE 102 102 7430 1 . LEU 103 103 7430 1 . ASP 104 104 7430 1 . PRO 105 105 7430 1 . SER 106 106 7430 1 . GLY 107 107 7430 1 . LYS 108 108 7430 1 . VAL 109 109 7430 1 . HIS 110 110 7430 1 . PRO 111 111 7430 1 . GLU 112 112 7430 1 . ILE 113 113 7430 1 . ILE 114 114 7430 1 . ASN 115 115 7430 1 . GLU 116 116 7430 1 . ASN 117 117 7430 1 . GLY 118 118 7430 1 . ASN 119 119 7430 1 . PRO 120 120 7430 1 . SER 121 121 7430 1 . TYR 122 122 7430 1 . LYS 123 123 7430 1 . TYR 124 124 7430 1 . PHE 125 125 7430 1 . TYR 126 126 7430 1 . VAL 127 127 7430 1 . SER 128 128 7430 1 . ALA 129 129 7430 1 . GLU 130 130 7430 1 . GLN 131 131 7430 1 . VAL 132 132 7430 1 . VAL 133 133 7430 1 . GLN 134 134 7430 1 . GLY 135 135 7430 1 . MET 136 136 7430 1 . LYS 137 137 7430 1 . GLU 138 138 7430 1 . ALA 139 139 7430 1 . GLN 140 140 7430 1 . GLU 141 141 7430 1 . ARG 142 142 7430 1 . LEU 143 143 7430 1 . THR 144 144 7430 1 . GLY 145 145 7430 1 . ASP 146 146 7430 1 . ALA 147 147 7430 1 . PHE 148 148 7430 1 . ARG 149 149 7430 1 . LYS 150 150 7430 1 . LYS 151 151 7430 1 . HIS 152 152 7430 1 . LEU 153 153 7430 1 . GLU 154 154 7430 1 . ASP 155 155 7430 1 . GLU 156 156 7430 1 . LEU 157 157 7430 1 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 7430 _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 $ERp18 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 7430 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 7430 _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 $ERp18 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pHIA128 . . . . . . 7430 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Reduced_15N_ERp18 _Sample.Sf_category sample _Sample.Sf_framecode Reduced_15N_ERp18 _Sample.Entry_ID 7430 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample Reduced prior to concentration using 5 mM DTT' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ERp18 '[U-99% 15N]' . . 1 $ERp18 . . 0.7-1.5 . . mM . . . . 7430 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 7430 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . % . . . . 7430 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 7430 1 stop_ save_ save_Reduced_13C_15N_ERp18 _Sample.Sf_category sample _Sample.Sf_framecode Reduced_13C_15N_ERp18 _Sample.Entry_ID 7430 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample Reduced prior to concentration using 5 mM DTT' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ERp18 '[U-99% 13C; U-99% 15N]' . . 1 $ERp18 . . 0.7-1.5 . . mM . . . . 7430 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 7430 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . % . . . . 7430 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 7430 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 7430 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 7430 1 pH 6.5 . pH 7430 1 pressure 1 . atm 7430 1 temperature 298 . K 7430 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 7430 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 7430 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7430 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 7430 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 7430 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 7430 2 'peak picking' 7430 2 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 7430 _Software.ID 3 _Software.Name CCPN_Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 7430 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 7430 3 'data analysis' 7430 3 'peak picking' 7430 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 7430 _Software.ID 4 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 7430 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 7430 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 7430 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 7430 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 7430 5 refinement 7430 5 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 7430 _Software.ID 6 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 7430 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7430 6 validation 7430 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 7430 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'University of Kent; 5mm HCN z-pulse field gradient probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 7430 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'NIMR, Mill Hill' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 7430 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 'University of Kent; 5mm HCN z-pulse field gradient probe' . . 7430 1 2 spectrometer_2 Varian INOVA . 800 'NIMR, Mill Hill' . . 7430 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 7430 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $Reduced_15N_ERp18 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7430 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $Reduced_13C_15N_ERp18 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7430 1 3 '3D HNCACB' no . . . . . . . . . . 2 $Reduced_13C_15N_ERp18 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7430 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 7430 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 7430 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 7430 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 7430 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_Reduced_ERp18 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Reduced_ERp18 _Assigned_chem_shift_list.Entry_ID 7430 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 7430 1 2 '3D CBCA(CO)NH' . . . 7430 1 3 '3D HNCACB' . . . 7430 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 7430 1 2 $NMRView . . 7430 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 7 7 HIS CA C 13 56.307 0.5 . 1 . . . . 22 HIS CA . 7430 1 2 . 1 1 7 7 HIS CB C 13 30.341 0.5 . 1 . . . . 22 HIS CB . 7430 1 3 . 1 1 8 8 MET H H 1 8.449 0.02 . 1 . . . . 23 MET H . 7430 1 4 . 1 1 8 8 MET CA C 13 55.742 0.5 . 1 . . . . 23 MET CA . 7430 1 5 . 1 1 8 8 MET CB C 13 32.842 0.5 . 1 . . . . 23 MET CB . 7430 1 6 . 1 1 8 8 MET N N 15 122.176 0.5 . 1 . . . . 23 MET N . 7430 1 7 . 1 1 9 9 SER H H 1 8.428 0.02 . 1 . . . . 24 SER H . 7430 1 8 . 1 1 9 9 SER CA C 13 58.412 0.5 . 1 . . . . 24 SER CA . 7430 1 9 . 1 1 9 9 SER CB C 13 63.9 0.5 . 1 . . . . 24 SER CB . 7430 1 10 . 1 1 9 9 SER N N 15 116.789 0.5 . 1 . . . . 24 SER N . 7430 1 11 . 1 1 10 10 ASP H H 1 8.382 0.02 . 1 . . . . 25 ASP H . 7430 1 12 . 1 1 10 10 ASP CA C 13 54.487 0.5 . 1 . . . . 25 ASP CA . 7430 1 13 . 1 1 10 10 ASP CB C 13 41.285 0.5 . 1 . . . . 25 ASP CB . 7430 1 14 . 1 1 10 10 ASP N N 15 122.384 0.5 . 1 . . . . 25 ASP N . 7430 1 15 . 1 1 11 11 GLY H H 1 8.363 0.02 . 1 . . . . 26 GLY H . 7430 1 16 . 1 1 11 11 GLY CA C 13 45.546 0.5 . 1 . . . . 26 GLY CA . 7430 1 17 . 1 1 11 11 GLY N N 15 108.671 0.5 . 1 . . . . 26 GLY N . 7430 1 18 . 1 1 12 12 HIS H H 1 8.35 0.02 . 1 . . . . 27 HIS H . 7430 1 19 . 1 1 12 12 HIS CA C 13 56.103 0.5 . 1 . . . . 27 HIS CA . 7430 1 20 . 1 1 12 12 HIS CB C 13 29.813 0.5 . 1 . . . . 27 HIS CB . 7430 1 21 . 1 1 12 12 HIS N N 15 118.814 0.5 . 1 . . . . 27 HIS N . 7430 1 22 . 1 1 13 13 ASN H H 1 8.505 0.02 . 1 . . . . 28 ASN H . 7430 1 23 . 1 1 13 13 ASN HD21 H 1 7.689 0.02 . 2 . . . . 28 ASN HD21 . 7430 1 24 . 1 1 13 13 ASN HD22 H 1 7.041 0.02 . 2 . . . . 28 ASN HD22 . 7430 1 25 . 1 1 13 13 ASN CA C 13 53.482 0.5 . 1 . . . . 28 ASN CA . 7430 1 26 . 1 1 13 13 ASN CB C 13 39.386 0.5 . 1 . . . . 28 ASN CB . 7430 1 27 . 1 1 13 13 ASN N N 15 119.523 0.5 . 1 . . . . 28 ASN N . 7430 1 28 . 1 1 13 13 ASN ND2 N 15 113.142 0.5 . 1 . . . . 28 ASN ND2 . 7430 1 29 . 1 1 14 14 GLY H H 1 8.743 0.02 . 1 . . . . 29 GLY H . 7430 1 30 . 1 1 14 14 GLY CA C 13 45.534 0.5 . 1 . . . . 29 GLY CA . 7430 1 31 . 1 1 14 14 GLY N N 15 110.136 0.5 . 1 . . . . 29 GLY N . 7430 1 32 . 1 1 15 15 LEU H H 1 8.466 0.02 . 1 . . . . 30 LEU H . 7430 1 33 . 1 1 15 15 LEU CA C 13 56.146 0.5 . 5 . . . . 30 LEU CA . 7430 1 34 . 1 1 15 15 LEU CB C 13 42.864 0.5 . 5 . . . . 30 LEU CB . 7430 1 35 . 1 1 15 15 LEU N N 15 120.511 0.5 . 1 . . . . 30 LEU N . 7430 1 36 . 1 1 16 16 GLY H H 1 8.886 0.02 . 1 . . . . 31 GLY H . 7430 1 37 . 1 1 16 16 GLY CA C 13 47.064 0.5 . 1 . . . . 31 GLY CA . 7430 1 38 . 1 1 16 16 GLY N N 15 108.073 0.5 . 1 . . . . 31 GLY N . 7430 1 39 . 1 1 17 17 LYS H H 1 7.854 0.02 . 1 . . . . 32 LYS H . 7430 1 40 . 1 1 17 17 LYS CA C 13 55.661 0.5 . 1 . . . . 32 LYS CA . 7430 1 41 . 1 1 17 17 LYS CB C 13 29.379 0.5 . 1 . . . . 32 LYS CB . 7430 1 42 . 1 1 17 17 LYS N N 15 110.952 0.5 . 1 . . . . 32 LYS N . 7430 1 43 . 1 1 18 18 GLY H H 1 8.095 0.02 . 1 . . . . 33 GLY H . 7430 1 44 . 1 1 18 18 GLY CA C 13 44.893 0.5 . 1 . . . . 33 GLY CA . 7430 1 45 . 1 1 18 18 GLY N N 15 103.957 0.5 . 1 . . . . 33 GLY N . 7430 1 46 . 1 1 19 19 PHE H H 1 7.887 0.02 . 1 . . . . 34 PHE H . 7430 1 47 . 1 1 19 19 PHE CA C 13 61.146 0.5 . 1 . . . . 34 PHE CA . 7430 1 48 . 1 1 19 19 PHE CB C 13 38.963 0.5 . 1 . . . . 34 PHE CB . 7430 1 49 . 1 1 19 19 PHE N N 15 117.883 0.5 . 1 . . . . 34 PHE N . 7430 1 50 . 1 1 20 20 GLY H H 1 7.696 0.02 . 1 . . . . 35 GLY H . 7430 1 51 . 1 1 20 20 GLY CA C 13 45.189 0.5 . 1 . . . . 35 GLY CA . 7430 1 52 . 1 1 20 20 GLY N N 15 102.668 0.5 . 1 . . . . 35 GLY N . 7430 1 53 . 1 1 21 21 ASP H H 1 9.284 0.02 . 1 . . . . 36 ASP H . 7430 1 54 . 1 1 21 21 ASP CA C 13 56.026 0.5 . 1 . . . . 36 ASP CA . 7430 1 55 . 1 1 21 21 ASP CB C 13 40.543 0.5 . 1 . . . . 36 ASP CB . 7430 1 56 . 1 1 21 21 ASP N N 15 129.289 0.5 . 1 . . . . 36 ASP N . 7430 1 57 . 1 1 22 22 HIS H H 1 9.058 0.02 . 1 . . . . 37 HIS H . 7430 1 58 . 1 1 22 22 HIS CA C 13 56.628 0.5 . 1 . . . . 37 HIS CA . 7430 1 59 . 1 1 22 22 HIS CB C 13 29.941 0.5 . 1 . . . . 37 HIS CB . 7430 1 60 . 1 1 22 22 HIS N N 15 116.742 0.5 . 1 . . . . 37 HIS N . 7430 1 61 . 1 1 23 23 ILE H H 1 6.449 0.02 . 1 . . . . 38 ILE H . 7430 1 62 . 1 1 23 23 ILE CA C 13 59.183 0.5 . 1 . . . . 38 ILE CA . 7430 1 63 . 1 1 23 23 ILE CB C 13 39.408 0.5 . 1 . . . . 38 ILE CB . 7430 1 64 . 1 1 23 23 ILE N N 15 124.704 0.5 . 1 . . . . 38 ILE N . 7430 1 65 . 1 1 24 24 HIS H H 1 7.857 0.02 . 1 . . . . 39 HIS H . 7430 1 66 . 1 1 24 24 HIS CA C 13 52.931 0.5 . 1 . . . . 39 HIS CA . 7430 1 67 . 1 1 24 24 HIS CB C 13 28.626 0.5 . 1 . . . . 39 HIS CB . 7430 1 68 . 1 1 24 24 HIS N N 15 124.6 0.5 . 1 . . . . 39 HIS N . 7430 1 69 . 1 1 25 25 TRP H H 1 8.032 0.02 . 1 . . . . 40 TRP H . 7430 1 70 . 1 1 25 25 TRP HE1 H 1 10.645 0.02 . 1 . . . . 40 TRP HE1 . 7430 1 71 . 1 1 25 25 TRP CA C 13 57.058 0.5 . 1 . . . . 40 TRP CA . 7430 1 72 . 1 1 25 25 TRP CB C 13 30.411 0.5 . 1 . . . . 40 TRP CB . 7430 1 73 . 1 1 25 25 TRP N N 15 130.002 0.5 . 1 . . . . 40 TRP N . 7430 1 74 . 1 1 25 25 TRP NE1 N 15 132.121 0.5 . 1 . . . . 40 TRP NE1 . 7430 1 75 . 1 1 26 26 ARG H H 1 9.131 0.02 . 1 . . . . 41 ARG H . 7430 1 76 . 1 1 26 26 ARG CA C 13 54.5 0.5 . 1 . . . . 41 ARG CA . 7430 1 77 . 1 1 26 26 ARG CB C 13 35.055 0.5 . 1 . . . . 41 ARG CB . 7430 1 78 . 1 1 26 26 ARG N N 15 122.005 0.5 . 1 . . . . 41 ARG N . 7430 1 79 . 1 1 27 27 THR H H 1 8.562 0.02 . 1 . . . . 42 THR H . 7430 1 80 . 1 1 27 27 THR CA C 13 61.294 0.5 . 1 . . . . 42 THR CA . 7430 1 81 . 1 1 27 27 THR CB C 13 70.325 0.5 . 1 . . . . 42 THR CB . 7430 1 82 . 1 1 27 27 THR N N 15 111.261 0.5 . 1 . . . . 42 THR N . 7430 1 83 . 1 1 28 28 LEU H H 1 8.994 0.02 . 1 . . . . 43 LEU H . 7430 1 84 . 1 1 28 28 LEU CA C 13 59.121 0.5 . 1 . . . . 43 LEU CA . 7430 1 85 . 1 1 28 28 LEU CB C 13 41.515 0.5 . 1 . . . . 43 LEU CB . 7430 1 86 . 1 1 28 28 LEU N N 15 121.976 0.5 . 1 . . . . 43 LEU N . 7430 1 87 . 1 1 29 29 GLU H H 1 8.759 0.02 . 1 . . . . 44 GLU H . 7430 1 88 . 1 1 29 29 GLU CA C 13 59.928 0.5 . 1 . . . . 44 GLU CA . 7430 1 89 . 1 1 29 29 GLU CB C 13 29.342 0.5 . 1 . . . . 44 GLU CB . 7430 1 90 . 1 1 29 29 GLU N N 15 116.492 0.5 . 1 . . . . 44 GLU N . 7430 1 91 . 1 1 30 30 ASP H H 1 7.692 0.02 . 1 . . . . 45 ASP H . 7430 1 92 . 1 1 30 30 ASP CA C 13 57.131 0.5 . 1 . . . . 45 ASP CA . 7430 1 93 . 1 1 30 30 ASP CB C 13 40.093 0.5 . 1 . . . . 45 ASP CB . 7430 1 94 . 1 1 30 30 ASP N N 15 119.105 0.5 . 1 . . . . 45 ASP N . 7430 1 95 . 1 1 31 31 GLY H H 1 9.224 0.02 . 1 . . . . 46 GLY H . 7430 1 96 . 1 1 31 31 GLY CA C 13 47.426 0.5 . 1 . . . . 46 GLY CA . 7430 1 97 . 1 1 31 31 GLY N N 15 111.508 0.5 . 1 . . . . 46 GLY N . 7430 1 98 . 1 1 32 32 LYS H H 1 8.691 0.02 . 1 . . . . 47 LYS H . 7430 1 99 . 1 1 32 32 LYS CA C 13 60.968 0.5 . 5 . . . . 47 LYS CA . 7430 1 100 . 1 1 32 32 LYS CB C 13 32.534 0.5 . 5 . . . . 47 LYS CB . 7430 1 101 . 1 1 32 32 LYS N N 15 121.519 0.5 . 1 . . . . 47 LYS N . 7430 1 102 . 1 1 33 33 LYS H H 1 7.234 0.02 . 1 . . . . 48 LYS H . 7430 1 103 . 1 1 33 33 LYS CA C 13 59.734 0.5 . 1 . . . . 48 LYS CA . 7430 1 104 . 1 1 33 33 LYS CB C 13 32.349 0.5 . 1 . . . . 48 LYS CB . 7430 1 105 . 1 1 33 33 LYS N N 15 119.937 0.5 . 1 . . . . 48 LYS N . 7430 1 106 . 1 1 34 34 GLU H H 1 8.179 0.02 . 1 . . . . 49 GLU H . 7430 1 107 . 1 1 34 34 GLU CA C 13 58.911 0.5 . 1 . . . . 49 GLU CA . 7430 1 108 . 1 1 34 34 GLU CB C 13 29.393 0.5 . 1 . . . . 49 GLU CB . 7430 1 109 . 1 1 34 34 GLU N N 15 121.748 0.5 . 1 . . . . 49 GLU N . 7430 1 110 . 1 1 35 35 ALA H H 1 9.142 0.02 . 1 . . . . 50 ALA H . 7430 1 111 . 1 1 35 35 ALA CA C 13 56.068 0.5 . 1 . . . . 50 ALA CA . 7430 1 112 . 1 1 35 35 ALA CB C 13 19.504 0.5 . 1 . . . . 50 ALA CB . 7430 1 113 . 1 1 35 35 ALA N N 15 125.093 0.5 . 1 . . . . 50 ALA N . 7430 1 114 . 1 1 36 36 ALA H H 1 7.548 0.02 . 1 . . . . 51 ALA H . 7430 1 115 . 1 1 36 36 ALA CA C 13 54.765 0.5 . 1 . . . . 51 ALA CA . 7430 1 116 . 1 1 36 36 ALA CB C 13 18.095 0.5 . 1 . . . . 51 ALA CB . 7430 1 117 . 1 1 36 36 ALA N N 15 118.057 0.5 . 1 . . . . 51 ALA N . 7430 1 118 . 1 1 37 37 ALA H H 1 7.517 0.02 . 1 . . . . 52 ALA H . 7430 1 119 . 1 1 37 37 ALA CA C 13 54.2 0.5 . 1 . . . . 52 ALA CA . 7430 1 120 . 1 1 37 37 ALA CB C 13 19.225 0.5 . 1 . . . . 52 ALA CB . 7430 1 121 . 1 1 37 37 ALA N N 15 118.541 0.5 . 1 . . . . 52 ALA N . 7430 1 122 . 1 1 38 38 SER H H 1 8.33 0.02 . 1 . . . . 53 SER H . 7430 1 123 . 1 1 38 38 SER CA C 13 59.095 0.5 . 1 . . . . 53 SER CA . 7430 1 124 . 1 1 38 38 SER CB C 13 65.54 0.5 . 1 . . . . 53 SER CB . 7430 1 125 . 1 1 38 38 SER N N 15 110.905 0.5 . 1 . . . . 53 SER N . 7430 1 126 . 1 1 39 39 GLY H H 1 8.454 0.02 . 1 . . . . 54 GLY H . 7430 1 127 . 1 1 39 39 GLY CA C 13 46.559 0.5 . 1 . . . . 54 GLY CA . 7430 1 128 . 1 1 39 39 GLY N N 15 112.427 0.5 . 1 . . . . 54 GLY N . 7430 1 129 . 1 1 40 40 LEU H H 1 7.58 0.02 . 1 . . . . 55 LEU H . 7430 1 130 . 1 1 40 40 LEU CA C 13 51.891 0.5 . 1 . . . . 55 LEU CA . 7430 1 131 . 1 1 40 40 LEU CB C 13 43.061 0.5 . 1 . . . . 55 LEU CB . 7430 1 132 . 1 1 40 40 LEU N N 15 121.312 0.5 . 1 . . . . 55 LEU N . 7430 1 133 . 1 1 41 41 PRO CA C 13 61.426 0.5 . 1 . . . . 56 PRO CA . 7430 1 134 . 1 1 41 41 PRO CB C 13 32.878 0.5 . 1 . . . . 56 PRO CB . 7430 1 135 . 1 1 42 42 LEU H H 1 8.447 0.02 . 1 . . . . 57 LEU H . 7430 1 136 . 1 1 42 42 LEU CA C 13 55.025 0.5 . 1 . . . . 57 LEU CA . 7430 1 137 . 1 1 42 42 LEU CB C 13 44.36 0.5 . 1 . . . . 57 LEU CB . 7430 1 138 . 1 1 42 42 LEU N N 15 116.186 0.5 . 1 . . . . 57 LEU N . 7430 1 139 . 1 1 43 43 MET H H 1 8.61 0.02 . 1 . . . . 58 MET H . 7430 1 140 . 1 1 43 43 MET CA C 13 54.951 0.5 . 1 . . . . 58 MET CA . 7430 1 141 . 1 1 43 43 MET CB C 13 34.319 0.5 . 1 . . . . 58 MET CB . 7430 1 142 . 1 1 43 43 MET N N 15 124.827 0.5 . 1 . . . . 58 MET N . 7430 1 143 . 1 1 44 44 VAL H H 1 8.766 0.02 . 1 . . . . 59 VAL H . 7430 1 144 . 1 1 44 44 VAL CA C 13 60.237 0.5 . 1 . . . . 59 VAL CA . 7430 1 145 . 1 1 44 44 VAL CB C 13 34.052 0.5 . 1 . . . . 59 VAL CB . 7430 1 146 . 1 1 44 44 VAL N N 15 125.176 0.5 . 1 . . . . 59 VAL N . 7430 1 147 . 1 1 45 45 ILE H H 1 8.512 0.02 . 1 . . . . 60 ILE H . 7430 1 148 . 1 1 45 45 ILE CA C 13 60.138 0.5 . 1 . . . . 60 ILE CA . 7430 1 149 . 1 1 45 45 ILE CB C 13 40.622 0.5 . 1 . . . . 60 ILE CB . 7430 1 150 . 1 1 45 45 ILE N N 15 125.614 0.5 . 1 . . . . 60 ILE N . 7430 1 151 . 1 1 46 46 ILE H H 1 9.528 0.02 . 1 . . . . 61 ILE H . 7430 1 152 . 1 1 46 46 ILE CA C 13 61.356 0.5 . 1 . . . . 61 ILE CA . 7430 1 153 . 1 1 46 46 ILE CB C 13 39.017 0.5 . 1 . . . . 61 ILE CB . 7430 1 154 . 1 1 46 46 ILE N N 15 130.237 0.5 . 1 . . . . 61 ILE N . 7430 1 155 . 1 1 47 47 HIS H H 1 8.926 0.02 . 1 . . . . 62 HIS H . 7430 1 156 . 1 1 47 47 HIS CA C 13 54.153 0.5 . 1 . . . . 62 HIS CA . 7430 1 157 . 1 1 47 47 HIS CB C 13 35.638 0.5 . 1 . . . . 62 HIS CB . 7430 1 158 . 1 1 47 47 HIS N N 15 121.634 0.5 . 1 . . . . 62 HIS N . 7430 1 159 . 1 1 48 48 LYS H H 1 7.798 0.02 . 1 . . . . 63 LYS H . 7430 1 160 . 1 1 48 48 LYS CA C 13 52.412 0.5 . 1 . . . . 63 LYS CA . 7430 1 161 . 1 1 48 48 LYS CB C 13 33.666 0.5 . 1 . . . . 63 LYS CB . 7430 1 162 . 1 1 48 48 LYS N N 15 116.188 0.5 . 1 . . . . 63 LYS N . 7430 1 163 . 1 1 49 49 SER H H 1 10.807 0.02 . 1 . . . . 64 SER H . 7430 1 164 . 1 1 49 49 SER CA C 13 60.779 0.5 . 1 . . . . 64 SER CA . 7430 1 165 . 1 1 49 49 SER CB C 13 62.612 0.5 . 1 . . . . 64 SER CB . 7430 1 166 . 1 1 49 49 SER N N 15 121.963 0.5 . 1 . . . . 64 SER N . 7430 1 167 . 1 1 50 50 TRP H H 1 6.564 0.02 . 1 . . . . 65 TRP H . 7430 1 168 . 1 1 50 50 TRP HE1 H 1 10.456 0.02 . 1 . . . . 65 TRP HE1 . 7430 1 169 . 1 1 50 50 TRP CA C 13 54.246 0.5 . 1 . . . . 65 TRP CA . 7430 1 170 . 1 1 50 50 TRP CB C 13 29.5 0.5 . 1 . . . . 65 TRP CB . 7430 1 171 . 1 1 50 50 TRP N N 15 115.717 0.5 . 1 . . . . 65 TRP N . 7430 1 172 . 1 1 50 50 TRP NE1 N 15 131.544 0.5 . 1 . . . . 65 TRP NE1 . 7430 1 173 . 1 1 51 51 CYS H H 1 6.689 0.02 . 1 . . . . 66 CYS H . 7430 1 174 . 1 1 51 51 CYS CA C 13 60.195 0.5 . 1 . . . . 66 CYS CA . 7430 1 175 . 1 1 51 51 CYS CB C 13 30.909 0.5 . 1 . . . . 66 CYS CB . 7430 1 176 . 1 1 51 51 CYS N N 15 125.894 0.5 . 1 . . . . 66 CYS N . 7430 1 177 . 1 1 52 52 GLY H H 1 9.301 0.02 . 1 . . . . 67 GLY H . 7430 1 178 . 1 1 52 52 GLY CA C 13 47.51 0.5 . 1 . . . . 67 GLY CA . 7430 1 179 . 1 1 52 52 GLY N N 15 119.542 0.5 . 1 . . . . 67 GLY N . 7430 1 180 . 1 1 53 53 ALA H H 1 9.861 0.02 . 1 . . . . 68 ALA H . 7430 1 181 . 1 1 53 53 ALA CA C 13 55.404 0.5 . 1 . . . . 68 ALA CA . 7430 1 182 . 1 1 53 53 ALA CB C 13 18.521 0.5 . 1 . . . . 68 ALA CB . 7430 1 183 . 1 1 53 53 ALA N N 15 133.08 0.5 . 1 . . . . 68 ALA N . 7430 1 184 . 1 1 54 54 CYS H H 1 9.891 0.02 . 1 . . . . 69 CYS H . 7430 1 185 . 1 1 54 54 CYS CA C 13 64.497 0.5 . 1 . . . . 69 CYS CA . 7430 1 186 . 1 1 54 54 CYS CB C 13 29.057 0.5 . 1 . . . . 69 CYS CB . 7430 1 187 . 1 1 54 54 CYS N N 15 127.404 0.5 . 1 . . . . 69 CYS N . 7430 1 188 . 1 1 55 55 LYS H H 1 8.059 0.02 . 1 . . . . 70 LYS H . 7430 1 189 . 1 1 55 55 LYS CA C 13 59.84 0.5 . 1 . . . . 70 LYS CA . 7430 1 190 . 1 1 55 55 LYS CB C 13 32.942 0.5 . 1 . . . . 70 LYS CB . 7430 1 191 . 1 1 55 55 LYS N N 15 118.141 0.5 . 1 . . . . 70 LYS N . 7430 1 192 . 1 1 56 56 ALA H H 1 7.517 0.02 . 1 . . . . 71 ALA H . 7430 1 193 . 1 1 56 56 ALA CA C 13 53.989 0.5 . 1 . . . . 71 ALA CA . 7430 1 194 . 1 1 56 56 ALA CB C 13 18.501 0.5 . 1 . . . . 71 ALA CB . 7430 1 195 . 1 1 56 56 ALA N N 15 118.54 0.5 . 1 . . . . 71 ALA N . 7430 1 196 . 1 1 57 57 LEU H H 1 7.351 0.02 . 1 . . . . 72 LEU H . 7430 1 197 . 1 1 57 57 LEU CA C 13 56.998 0.5 . 5 . . . . 72 LEU CA . 7430 1 198 . 1 1 57 57 LEU CB C 13 42.256 0.5 . 5 . . . . 72 LEU CB . 7430 1 199 . 1 1 57 57 LEU N N 15 117.293 0.5 . 1 . . . . 72 LEU N . 7430 1 200 . 1 1 58 58 LYS H H 1 7.101 0.02 . 1 . . . . 73 LYS H . 7430 1 201 . 1 1 58 58 LYS CA C 13 62.302 0.5 . 1 . . . . 73 LYS CA . 7430 1 202 . 1 1 58 58 LYS CB C 13 30.098 0.5 . 1 . . . . 73 LYS CB . 7430 1 203 . 1 1 58 58 LYS N N 15 115.956 0.5 . 1 . . . . 73 LYS N . 7430 1 204 . 1 1 59 59 PRO CA C 13 65.581 0.5 . 1 . . . . 74 PRO CA . 7430 1 205 . 1 1 59 59 PRO CB C 13 30.726 0.5 . 1 . . . . 74 PRO CB . 7430 1 206 . 1 1 60 60 LYS H H 1 6.694 0.02 . 1 . . . . 75 LYS H . 7430 1 207 . 1 1 60 60 LYS CA C 13 58.353 0.5 . 1 . . . . 75 LYS CA . 7430 1 208 . 1 1 60 60 LYS CB C 13 32.606 0.5 . 1 . . . . 75 LYS CB . 7430 1 209 . 1 1 60 60 LYS N N 15 115.897 0.5 . 1 . . . . 75 LYS N . 7430 1 210 . 1 1 61 61 PHE H H 1 8.285 0.02 . 1 . . . . 76 PHE H . 7430 1 211 . 1 1 61 61 PHE CA C 13 60.241 0.5 . 1 . . . . 76 PHE CA . 7430 1 212 . 1 1 61 61 PHE CB C 13 41.785 0.5 . 1 . . . . 76 PHE CB . 7430 1 213 . 1 1 61 61 PHE N N 15 120.489 0.5 . 1 . . . . 76 PHE N . 7430 1 214 . 1 1 62 62 ALA H H 1 9.036 0.02 . 1 . . . . 77 ALA H . 7430 1 215 . 1 1 62 62 ALA CA C 13 55.215 0.5 . 1 . . . . 77 ALA CA . 7430 1 216 . 1 1 62 62 ALA CB C 13 19.141 0.5 . 1 . . . . 77 ALA CB . 7430 1 217 . 1 1 62 62 ALA N N 15 119.89 0.5 . 1 . . . . 77 ALA N . 7430 1 218 . 1 1 63 63 GLU H H 1 7.541 0.02 . 1 . . . . 78 GLU H . 7430 1 219 . 1 1 63 63 GLU CA C 13 55.965 0.5 . 1 . . . . 78 GLU CA . 7430 1 220 . 1 1 63 63 GLU CB C 13 29.63 0.5 . 1 . . . . 78 GLU CB . 7430 1 221 . 1 1 63 63 GLU N N 15 111.511 0.5 . 1 . . . . 78 GLU N . 7430 1 222 . 1 1 64 64 SER H H 1 6.861 0.02 . 1 . . . . 79 SER H . 7430 1 223 . 1 1 64 64 SER CA C 13 57.323 0.5 . 1 . . . . 79 SER CA . 7430 1 224 . 1 1 64 64 SER CB C 13 63.306 0.5 . 1 . . . . 79 SER CB . 7430 1 225 . 1 1 64 64 SER N N 15 111.856 0.5 . 1 . . . . 79 SER N . 7430 1 226 . 1 1 65 65 THR H H 1 9.169 0.02 . 1 . . . . 80 THR H . 7430 1 227 . 1 1 65 65 THR CA C 13 65.335 0.5 . 1 . . . . 80 THR CA . 7430 1 228 . 1 1 65 65 THR CB C 13 68.216 0.5 . 1 . . . . 80 THR CB . 7430 1 229 . 1 1 65 65 THR N N 15 129.658 0.5 . 1 . . . . 80 THR N . 7430 1 230 . 1 1 66 66 GLU H H 1 8.354 0.02 . 1 . . . . 81 GLU H . 7430 1 231 . 1 1 66 66 GLU CA C 13 60.236 0.5 . 1 . . . . 81 GLU CA . 7430 1 232 . 1 1 66 66 GLU CB C 13 30.136 0.5 . 1 . . . . 81 GLU CB . 7430 1 233 . 1 1 66 66 GLU N N 15 123.573 0.5 . 1 . . . . 81 GLU N . 7430 1 234 . 1 1 67 67 ILE H H 1 7.922 0.02 . 1 . . . . 82 ILE H . 7430 1 235 . 1 1 67 67 ILE CA C 13 66.084 0.5 . 1 . . . . 82 ILE CA . 7430 1 236 . 1 1 67 67 ILE CB C 13 37.806 0.5 . 1 . . . . 82 ILE CB . 7430 1 237 . 1 1 67 67 ILE N N 15 119.503 0.5 . 1 . . . . 82 ILE N . 7430 1 238 . 1 1 68 68 SER H H 1 7.214 0.02 . 1 . . . . 83 SER H . 7430 1 239 . 1 1 68 68 SER CA C 13 63.512 0.5 . 1 . . . . 83 SER CA . 7430 1 240 . 1 1 68 68 SER CB C 13 62.33 0.5 . 1 . . . . 83 SER CB . 7430 1 241 . 1 1 68 68 SER N N 15 112.464 0.5 . 1 . . . . 83 SER N . 7430 1 242 . 1 1 69 69 GLU H H 1 8.224 0.02 . 1 . . . . 84 GLU H . 7430 1 243 . 1 1 69 69 GLU CA C 13 59.597 0.5 . 1 . . . . 84 GLU CA . 7430 1 244 . 1 1 69 69 GLU CB C 13 29.64 0.5 . 1 . . . . 84 GLU CB . 7430 1 245 . 1 1 69 69 GLU N N 15 120.267 0.5 . 1 . . . . 84 GLU N . 7430 1 246 . 1 1 70 70 LEU H H 1 8.455 0.02 . 1 . . . . 85 LEU H . 7430 1 247 . 1 1 70 70 LEU CA C 13 57.423 0.5 . 1 . . . . 85 LEU CA . 7430 1 248 . 1 1 70 70 LEU CB C 13 42.942 0.5 . 1 . . . . 85 LEU CB . 7430 1 249 . 1 1 70 70 LEU N N 15 119.797 0.5 . 1 . . . . 85 LEU N . 7430 1 250 . 1 1 71 71 SER H H 1 8.58 0.02 . 1 . . . . 86 SER H . 7430 1 251 . 1 1 71 71 SER CA C 13 62.31 0.5 . 1 . . . . 86 SER CA . 7430 1 252 . 1 1 71 71 SER CB C 13 62.306 0.5 . 1 . . . . 86 SER CB . 7430 1 253 . 1 1 71 71 SER N N 15 114.965 0.5 . 1 . . . . 86 SER N . 7430 1 254 . 1 1 72 72 HIS H H 1 7.189 0.02 . 1 . . . . 87 HIS H . 7430 1 255 . 1 1 72 72 HIS CA C 13 57.593 0.5 . 1 . . . . 87 HIS CA . 7430 1 256 . 1 1 72 72 HIS CB C 13 28.816 0.5 . 1 . . . . 87 HIS CB . 7430 1 257 . 1 1 72 72 HIS N N 15 119.159 0.5 . 1 . . . . 87 HIS N . 7430 1 258 . 1 1 73 73 ASN H H 1 8.148 0.02 . 1 . . . . 88 ASN H . 7430 1 259 . 1 1 73 73 ASN HD21 H 1 7.33 0.02 . 2 . . . . 88 ASN HD21 . 7430 1 260 . 1 1 73 73 ASN HD22 H 1 7.166 0.02 . 2 . . . . 88 ASN HD22 . 7430 1 261 . 1 1 73 73 ASN CA C 13 52.994 0.5 . 1 . . . . 88 ASN CA . 7430 1 262 . 1 1 73 73 ASN CB C 13 38.894 0.5 . 1 . . . . 88 ASN CB . 7430 1 263 . 1 1 73 73 ASN N N 15 116.602 0.5 . 1 . . . . 88 ASN N . 7430 1 264 . 1 1 73 73 ASN ND2 N 15 113.641 0.5 . 1 . . . . 88 ASN ND2 . 7430 1 265 . 1 1 74 74 PHE H H 1 7.623 0.02 . 1 . . . . 89 PHE H . 7430 1 266 . 1 1 74 74 PHE CA C 13 56.882 0.5 . 1 . . . . 89 PHE CA . 7430 1 267 . 1 1 74 74 PHE CB C 13 44.873 0.5 . 1 . . . . 89 PHE CB . 7430 1 268 . 1 1 74 74 PHE N N 15 114.645 0.5 . 1 . . . . 89 PHE N . 7430 1 269 . 1 1 75 75 VAL H H 1 8.952 0.02 . 1 . . . . 90 VAL H . 7430 1 270 . 1 1 75 75 VAL CA C 13 63.301 0.5 . 1 . . . . 90 VAL CA . 7430 1 271 . 1 1 75 75 VAL CB C 13 31.213 0.5 . 1 . . . . 90 VAL CB . 7430 1 272 . 1 1 75 75 VAL N N 15 120.004 0.5 . 1 . . . . 90 VAL N . 7430 1 273 . 1 1 76 76 MET H H 1 7.486 0.02 . 1 . . . . 91 MET H . 7430 1 274 . 1 1 76 76 MET CA C 13 53.528 0.5 . 1 . . . . 91 MET CA . 7430 1 275 . 1 1 76 76 MET CB C 13 30.717 0.5 . 1 . . . . 91 MET CB . 7430 1 276 . 1 1 76 76 MET N N 15 129.189 0.5 . 1 . . . . 91 MET N . 7430 1 277 . 1 1 77 77 VAL H H 1 9.03 0.02 . 1 . . . . 92 VAL H . 7430 1 278 . 1 1 77 77 VAL CA C 13 60.953 0.5 . 1 . . . . 92 VAL CA . 7430 1 279 . 1 1 77 77 VAL CB C 13 37.09 0.5 . 1 . . . . 92 VAL CB . 7430 1 280 . 1 1 77 77 VAL N N 15 122.955 0.5 . 1 . . . . 92 VAL N . 7430 1 281 . 1 1 78 78 ASN H H 1 10.248 0.02 . 1 . . . . 93 ASN H . 7430 1 282 . 1 1 78 78 ASN HD22 H 1 6.557 0.02 . 2 . . . . 93 ASN HD22 . 7430 1 283 . 1 1 78 78 ASN CA C 13 52.125 0.5 . 1 . . . . 93 ASN CA . 7430 1 284 . 1 1 78 78 ASN CB C 13 41.857 0.5 . 1 . . . . 93 ASN CB . 7430 1 285 . 1 1 78 78 ASN N N 15 126.507 0.5 . 1 . . . . 93 ASN N . 7430 1 286 . 1 1 78 78 ASN ND2 N 15 112.834 0.5 . 1 . . . . 93 ASN ND2 . 7430 1 287 . 1 1 79 79 LEU H H 1 9.104 0.02 . 1 . . . . 94 LEU H . 7430 1 288 . 1 1 79 79 LEU CA C 13 52.41 0.5 . 1 . . . . 94 LEU CA . 7430 1 289 . 1 1 79 79 LEU CB C 13 42.602 0.5 . 1 . . . . 94 LEU CB . 7430 1 290 . 1 1 79 79 LEU N N 15 123.073 0.5 . 1 . . . . 94 LEU N . 7430 1 291 . 1 1 80 80 GLU H H 1 9.161 0.02 . 1 . . . . 95 GLU H . 7430 1 292 . 1 1 80 80 GLU CA C 13 53.391 0.5 . 1 . . . . 95 GLU CA . 7430 1 293 . 1 1 80 80 GLU CB C 13 33.864 0.5 . 1 . . . . 95 GLU CB . 7430 1 294 . 1 1 80 80 GLU N N 15 125.765 0.5 . 1 . . . . 95 GLU N . 7430 1 295 . 1 1 81 81 ASP H H 1 8.107 0.02 . 1 . . . . 96 ASP H . 7430 1 296 . 1 1 81 81 ASP CA C 13 57.563 0.5 . 1 . . . . 96 ASP CA . 7430 1 297 . 1 1 81 81 ASP CB C 13 38.605 0.5 . 1 . . . . 96 ASP CB . 7430 1 298 . 1 1 81 81 ASP N N 15 126.38 0.5 . 1 . . . . 96 ASP N . 7430 1 299 . 1 1 82 82 GLU H H 1 8.836 0.02 . 1 . . . . 97 GLU H . 7430 1 300 . 1 1 82 82 GLU CA C 13 58.555 0.5 . 1 . . . . 97 GLU CA . 7430 1 301 . 1 1 82 82 GLU CB C 13 28.422 0.5 . 1 . . . . 97 GLU CB . 7430 1 302 . 1 1 82 82 GLU N N 15 123.966 0.5 . 1 . . . . 97 GLU N . 7430 1 303 . 1 1 83 83 GLU H H 1 8.215 0.02 . 1 . . . . 98 GLU H . 7430 1 304 . 1 1 83 83 GLU CA C 13 56.619 0.5 . 1 . . . . 98 GLU CA . 7430 1 305 . 1 1 83 83 GLU CB C 13 30.722 0.5 . 1 . . . . 98 GLU CB . 7430 1 306 . 1 1 83 83 GLU N N 15 118.069 0.5 . 1 . . . . 98 GLU N . 7430 1 307 . 1 1 84 84 GLU H H 1 7.298 0.02 . 1 . . . . 99 GLU H . 7430 1 308 . 1 1 84 84 GLU CA C 13 54.482 0.5 . 1 . . . . 99 GLU CA . 7430 1 309 . 1 1 84 84 GLU CB C 13 29.535 0.5 . 1 . . . . 99 GLU CB . 7430 1 310 . 1 1 84 84 GLU N N 15 119.571 0.5 . 1 . . . . 99 GLU N . 7430 1 311 . 1 1 85 85 PRO CA C 13 62.512 0.5 . 1 . . . . 100 PRO CA . 7430 1 312 . 1 1 85 85 PRO CB C 13 32.805 0.5 . 1 . . . . 100 PRO CB . 7430 1 313 . 1 1 86 86 LYS H H 1 8.64 0.02 . 1 . . . . 101 LYS H . 7430 1 314 . 1 1 86 86 LYS CA C 13 55.615 0.5 . 1 . . . . 101 LYS CA . 7430 1 315 . 1 1 86 86 LYS CB C 13 31.117 0.5 . 1 . . . . 101 LYS CB . 7430 1 316 . 1 1 86 86 LYS N N 15 122.999 0.5 . 1 . . . . 101 LYS N . 7430 1 317 . 1 1 87 87 ASP H H 1 7.395 0.02 . 1 . . . . 102 ASP H . 7430 1 318 . 1 1 87 87 ASP CA C 13 54.233 0.5 . 1 . . . . 102 ASP CA . 7430 1 319 . 1 1 87 87 ASP CB C 13 42.084 0.5 . 1 . . . . 102 ASP CB . 7430 1 320 . 1 1 87 87 ASP N N 15 119.006 0.5 . 1 . . . . 102 ASP N . 7430 1 321 . 1 1 88 88 GLU H H 1 9.217 0.02 . 1 . . . . 103 GLU H . 7430 1 322 . 1 1 88 88 GLU CA C 13 58.996 0.5 . 1 . . . . 103 GLU CA . 7430 1 323 . 1 1 88 88 GLU CB C 13 29.226 0.5 . 1 . . . . 103 GLU CB . 7430 1 324 . 1 1 88 88 GLU N N 15 127.412 0.5 . 1 . . . . 103 GLU N . 7430 1 325 . 1 1 89 89 ASP H H 1 9.043 0.02 . 1 . . . . 104 ASP H . 7430 1 326 . 1 1 89 89 ASP CA C 13 56.138 0.5 . 1 . . . . 104 ASP CA . 7430 1 327 . 1 1 89 89 ASP CB C 13 39.487 0.5 . 1 . . . . 104 ASP CB . 7430 1 328 . 1 1 89 89 ASP N N 15 121.056 0.5 . 1 . . . . 104 ASP N . 7430 1 329 . 1 1 90 90 PHE H H 1 7.614 0.02 . 1 . . . . 105 PHE H . 7430 1 330 . 1 1 90 90 PHE CA C 13 58.124 0.5 . 1 . . . . 105 PHE CA . 7430 1 331 . 1 1 90 90 PHE CB C 13 38.909 0.5 . 1 . . . . 105 PHE CB . 7430 1 332 . 1 1 90 90 PHE N N 15 111.473 0.5 . 1 . . . . 105 PHE N . 7430 1 333 . 1 1 91 91 SER H H 1 7.907 0.02 . 1 . . . . 106 SER H . 7430 1 334 . 1 1 91 91 SER CA C 13 55.565 0.5 . 1 . . . . 106 SER CA . 7430 1 335 . 1 1 91 91 SER CB C 13 63.139 0.5 . 1 . . . . 106 SER CB . 7430 1 336 . 1 1 91 91 SER N N 15 115.544 0.5 . 1 . . . . 106 SER N . 7430 1 337 . 1 1 92 92 PRO CA C 13 65.329 0.5 . 1 . . . . 107 PRO CA . 7430 1 338 . 1 1 92 92 PRO CB C 13 31.501 0.5 . 1 . . . . 107 PRO CB . 7430 1 339 . 1 1 93 93 ASP H H 1 9.095 0.02 . 1 . . . . 108 ASP H . 7430 1 340 . 1 1 93 93 ASP CA C 13 52.726 0.5 . 1 . . . . 108 ASP CA . 7430 1 341 . 1 1 93 93 ASP CB C 13 40.551 0.5 . 1 . . . . 108 ASP CB . 7430 1 342 . 1 1 93 93 ASP N N 15 115.482 0.5 . 1 . . . . 108 ASP N . 7430 1 343 . 1 1 94 94 GLY H H 1 6.947 0.02 . 1 . . . . 109 GLY H . 7430 1 344 . 1 1 94 94 GLY CA C 13 44.385 0.5 . 1 . . . . 109 GLY CA . 7430 1 345 . 1 1 94 94 GLY N N 15 106.691 0.5 . 1 . . . . 109 GLY N . 7430 1 346 . 1 1 95 95 GLY H H 1 8.423 0.02 . 1 . . . . 110 GLY H . 7430 1 347 . 1 1 95 95 GLY CA C 13 45.873 0.5 . 1 . . . . 110 GLY CA . 7430 1 348 . 1 1 95 95 GLY N N 15 107.178 0.5 . 1 . . . . 110 GLY N . 7430 1 349 . 1 1 96 96 TYR H H 1 6.407 0.02 . 1 . . . . 111 TYR H . 7430 1 350 . 1 1 96 96 TYR CA C 13 55.619 0.5 . 1 . . . . 111 TYR CA . 7430 1 351 . 1 1 96 96 TYR CB C 13 38.312 0.5 . 1 . . . . 111 TYR CB . 7430 1 352 . 1 1 96 96 TYR N N 15 116.246 0.5 . 1 . . . . 111 TYR N . 7430 1 353 . 1 1 97 97 ILE H H 1 7.878 0.02 . 1 . . . . 112 ILE H . 7430 1 354 . 1 1 97 97 ILE CA C 13 58.65 0.5 . 1 . . . . 112 ILE CA . 7430 1 355 . 1 1 97 97 ILE N N 15 113.713 0.5 . 1 . . . . 112 ILE N . 7430 1 356 . 1 1 98 98 PRO CA C 13 62.337 0.5 . 1 . . . . 113 PRO CA . 7430 1 357 . 1 1 98 98 PRO CB C 13 34.315 0.5 . 1 . . . . 113 PRO CB . 7430 1 358 . 1 1 99 99 ARG H H 1 8.514 0.02 . 1 . . . . 114 ARG H . 7430 1 359 . 1 1 99 99 ARG CA C 13 54.46 0.5 . 1 . . . . 114 ARG CA . 7430 1 360 . 1 1 99 99 ARG CB C 13 34.399 0.5 . 1 . . . . 114 ARG CB . 7430 1 361 . 1 1 99 99 ARG N N 15 117.55 0.5 . 1 . . . . 114 ARG N . 7430 1 362 . 1 1 100 100 ILE H H 1 8.819 0.02 . 1 . . . . 115 ILE H . 7430 1 363 . 1 1 100 100 ILE CA C 13 60.937 0.5 . 1 . . . . 115 ILE CA . 7430 1 364 . 1 1 100 100 ILE CB C 13 39.021 0.5 . 1 . . . . 115 ILE CB . 7430 1 365 . 1 1 100 100 ILE N N 15 122.056 0.5 . 1 . . . . 115 ILE N . 7430 1 366 . 1 1 101 101 LEU H H 1 8.692 0.02 . 1 . . . . 116 LEU H . 7430 1 367 . 1 1 101 101 LEU CA C 13 52.377 0.5 . 1 . . . . 116 LEU CA . 7430 1 368 . 1 1 101 101 LEU CB C 13 46.493 0.5 . 1 . . . . 116 LEU CB . 7430 1 369 . 1 1 101 101 LEU N N 15 127.243 0.5 . 1 . . . . 116 LEU N . 7430 1 370 . 1 1 102 102 PHE H H 1 9.004 0.02 . 1 . . . . 117 PHE H . 7430 1 371 . 1 1 102 102 PHE CA C 13 57.076 0.5 . 1 . . . . 117 PHE CA . 7430 1 372 . 1 1 102 102 PHE CB C 13 42.048 0.5 . 1 . . . . 117 PHE CB . 7430 1 373 . 1 1 102 102 PHE N N 15 116.784 0.5 . 1 . . . . 117 PHE N . 7430 1 374 . 1 1 103 103 LEU H H 1 9.303 0.02 . 1 . . . . 118 LEU H . 7430 1 375 . 1 1 103 103 LEU CA C 13 53.487 0.2 . 1 . . . . 118 LEU CA . 7430 1 376 . 1 1 103 103 LEU CB C 13 45.454 0.2 . 1 . . . . 118 LEU CB . 7430 1 377 . 1 1 103 103 LEU N N 15 124.741 0.2 . 1 . . . . 118 LEU N . 7430 1 378 . 1 1 104 104 ASP H H 1 8.351 0.02 . 1 . . . . 119 ASP H . 7430 1 379 . 1 1 104 104 ASP CA C 13 52.555 0.5 . 1 . . . . 119 ASP CA . 7430 1 380 . 1 1 104 104 ASP CB C 13 39.406 0.5 . 1 . . . . 119 ASP CB . 7430 1 381 . 1 1 104 104 ASP N N 15 117.539 0.5 . 1 . . . . 119 ASP N . 7430 1 382 . 1 1 105 105 PRO CA C 13 65.106 0.5 . 1 . . . . 120 PRO CA . 7430 1 383 . 1 1 105 105 PRO CB C 13 31.459 0.5 . 1 . . . . 120 PRO CB . 7430 1 384 . 1 1 106 106 SER H H 1 8.229 0.02 . 1 . . . . 121 SER H . 7430 1 385 . 1 1 106 106 SER CA C 13 58.891 0.5 . 1 . . . . 121 SER CA . 7430 1 386 . 1 1 106 106 SER CB C 13 64.061 0.5 . 1 . . . . 121 SER CB . 7430 1 387 . 1 1 106 106 SER N N 15 111.546 0.5 . 1 . . . . 121 SER N . 7430 1 388 . 1 1 107 107 GLY H H 1 8.97 0.02 . 1 . . . . 122 GLY H . 7430 1 389 . 1 1 107 107 GLY CA C 13 45.417 0.5 . 1 . . . . 122 GLY CA . 7430 1 390 . 1 1 107 107 GLY N N 15 111.616 0.5 . 1 . . . . 122 GLY N . 7430 1 391 . 1 1 108 108 LYS H H 1 7.405 0.02 . 1 . . . . 123 LYS H . 7430 1 392 . 1 1 108 108 LYS CA C 13 54.729 0.5 . 1 . . . . 123 LYS CA . 7430 1 393 . 1 1 108 108 LYS CB C 13 32.929 0.5 . 1 . . . . 123 LYS CB . 7430 1 394 . 1 1 108 108 LYS N N 15 120.93 0.5 . 1 . . . . 123 LYS N . 7430 1 395 . 1 1 109 109 VAL H H 1 8.875 0.02 . 1 . . . . 124 VAL H . 7430 1 396 . 1 1 109 109 VAL CA C 13 64.103 0.5 . 1 . . . . 124 VAL CA . 7430 1 397 . 1 1 109 109 VAL CB C 13 32.249 0.5 . 1 . . . . 124 VAL CB . 7430 1 398 . 1 1 109 109 VAL N N 15 126.925 0.5 . 1 . . . . 124 VAL N . 7430 1 399 . 1 1 110 110 HIS H H 1 8.911 0.02 . 1 . . . . 125 HIS H . 7430 1 400 . 1 1 110 110 HIS CA C 13 54.469 0.5 . 1 . . . . 125 HIS CA . 7430 1 401 . 1 1 110 110 HIS CB C 13 28.893 0.5 . 1 . . . . 125 HIS CB . 7430 1 402 . 1 1 110 110 HIS N N 15 127.112 0.5 . 1 . . . . 125 HIS N . 7430 1 403 . 1 1 111 111 PRO CA C 13 63.311 0.5 . 1 . . . . 126 PRO CA . 7430 1 404 . 1 1 111 111 PRO CB C 13 32.232 0.5 . 1 . . . . 126 PRO CB . 7430 1 405 . 1 1 112 112 GLU H H 1 10.959 0.02 . 1 . . . . 127 GLU H . 7430 1 406 . 1 1 112 112 GLU CA C 13 57.439 0.5 . 1 . . . . 127 GLU CA . 7430 1 407 . 1 1 112 112 GLU CB C 13 27.174 0.5 . 1 . . . . 127 GLU CB . 7430 1 408 . 1 1 112 112 GLU N N 15 123.144 0.5 . 1 . . . . 127 GLU N . 7430 1 409 . 1 1 113 113 ILE H H 1 7.493 0.02 . 1 . . . . 128 ILE H . 7430 1 410 . 1 1 113 113 ILE CA C 13 61.518 0.5 . 1 . . . . 128 ILE CA . 7430 1 411 . 1 1 113 113 ILE CB C 13 35.365 0.5 . 1 . . . . 128 ILE CB . 7430 1 412 . 1 1 113 113 ILE N N 15 123.479 0.5 . 1 . . . . 128 ILE N . 7430 1 413 . 1 1 114 114 ILE H H 1 8.3 0.02 . 1 . . . . 129 ILE H . 7430 1 414 . 1 1 114 114 ILE CA C 13 59.109 0.5 . 1 . . . . 129 ILE CA . 7430 1 415 . 1 1 114 114 ILE CB C 13 42.309 0.5 . 1 . . . . 129 ILE CB . 7430 1 416 . 1 1 114 114 ILE N N 15 123.439 0.5 . 1 . . . . 129 ILE N . 7430 1 417 . 1 1 115 115 ASN H H 1 8.622 0.02 . 1 . . . . 130 ASN H . 7430 1 418 . 1 1 115 115 ASN HD21 H 1 7.76 0.02 . 2 . . . . 130 ASN HD21 . 7430 1 419 . 1 1 115 115 ASN HD22 H 1 6.108 0.02 . 2 . . . . 130 ASN HD22 . 7430 1 420 . 1 1 115 115 ASN CA C 13 51.381 0.5 . 1 . . . . 130 ASN CA . 7430 1 421 . 1 1 115 115 ASN CB C 13 35.215 0.5 . 1 . . . . 130 ASN CB . 7430 1 422 . 1 1 115 115 ASN N N 15 114.712 0.5 . 1 . . . . 130 ASN N . 7430 1 423 . 1 1 115 115 ASN ND2 N 15 110.191 0.5 . 1 . . . . 130 ASN ND2 . 7430 1 424 . 1 1 116 116 GLU H H 1 8.463 0.02 . 1 . . . . 131 GLU H . 7430 1 425 . 1 1 116 116 GLU CA C 13 58.882 0.5 . 1 . . . . 131 GLU CA . 7430 1 426 . 1 1 116 116 GLU CB C 13 29.606 0.5 . 1 . . . . 131 GLU CB . 7430 1 427 . 1 1 116 116 GLU N N 15 127.9 0.5 . 1 . . . . 131 GLU N . 7430 1 428 . 1 1 117 117 ASN H H 1 7.545 0.02 . 1 . . . . 132 ASN H . 7430 1 429 . 1 1 117 117 ASN HD21 H 1 7.745 0.02 . 2 . . . . 132 ASN HD21 . 7430 1 430 . 1 1 117 117 ASN HD22 H 1 7.146 0.02 . 2 . . . . 132 ASN HD22 . 7430 1 431 . 1 1 117 117 ASN CA C 13 52.96 0.5 . 1 . . . . 132 ASN CA . 7430 1 432 . 1 1 117 117 ASN CB C 13 39.777 0.5 . 1 . . . . 132 ASN CB . 7430 1 433 . 1 1 117 117 ASN N N 15 113.958 0.5 . 1 . . . . 132 ASN N . 7430 1 434 . 1 1 117 117 ASN ND2 N 15 114.32 0.5 . 1 . . . . 132 ASN ND2 . 7430 1 435 . 1 1 118 118 GLY H H 1 7.109 0.02 . 1 . . . . 133 GLY H . 7430 1 436 . 1 1 118 118 GLY CA C 13 44.662 0.5 . 1 . . . . 133 GLY CA . 7430 1 437 . 1 1 118 118 GLY N N 15 107.288 0.5 . 1 . . . . 133 GLY N . 7430 1 438 . 1 1 119 119 ASN H H 1 8.795 0.02 . 1 . . . . 134 ASN H . 7430 1 439 . 1 1 119 119 ASN HD21 H 1 7.839 0.02 . 2 . . . . 134 ASN HD21 . 7430 1 440 . 1 1 119 119 ASN HD22 H 1 7.175 0.02 . 2 . . . . 134 ASN HD22 . 7430 1 441 . 1 1 119 119 ASN CA C 13 50.277 0.5 . 1 . . . . 134 ASN CA . 7430 1 442 . 1 1 119 119 ASN CB C 13 40.102 0.5 . 1 . . . . 134 ASN CB . 7430 1 443 . 1 1 119 119 ASN N N 15 122.889 0.5 . 1 . . . . 134 ASN N . 7430 1 444 . 1 1 119 119 ASN ND2 N 15 113.473 0.5 . 1 . . . . 134 ASN ND2 . 7430 1 445 . 1 1 120 120 PRO CA C 13 64.32 0.5 . 1 . . . . 135 PRO CA . 7430 1 446 . 1 1 120 120 PRO CB C 13 31.987 0.5 . 1 . . . . 135 PRO CB . 7430 1 447 . 1 1 121 121 SER H H 1 8.26 0.02 . 1 . . . . 136 SER H . 7430 1 448 . 1 1 121 121 SER CA C 13 60.199 0.5 . 1 . . . . 136 SER CA . 7430 1 449 . 1 1 121 121 SER CB C 13 63.228 0.5 . 1 . . . . 136 SER CB . 7430 1 450 . 1 1 121 121 SER N N 15 113.554 0.5 . 1 . . . . 136 SER N . 7430 1 451 . 1 1 122 122 TYR H H 1 7.58 0.02 . 1 . . . . 137 TYR H . 7430 1 452 . 1 1 122 122 TYR CA C 13 54.584 0.5 . 1 . . . . 137 TYR CA . 7430 1 453 . 1 1 122 122 TYR CB C 13 38.872 0.5 . 1 . . . . 137 TYR CB . 7430 1 454 . 1 1 122 122 TYR N N 15 119.864 0.5 . 1 . . . . 137 TYR N . 7430 1 455 . 1 1 123 123 LYS H H 1 9.556 0.02 . 1 . . . . 138 LYS H . 7430 1 456 . 1 1 123 123 LYS CA C 13 60.415 0.5 . 1 . . . . 138 LYS CA . 7430 1 457 . 1 1 123 123 LYS CB C 13 31.945 0.5 . 1 . . . . 138 LYS CB . 7430 1 458 . 1 1 123 123 LYS N N 15 123.955 0.5 . 1 . . . . 138 LYS N . 7430 1 459 . 1 1 124 124 TYR H H 1 8.486 0.02 . 1 . . . . 139 TYR H . 7430 1 460 . 1 1 124 124 TYR CA C 13 56.009 0.5 . 1 . . . . 139 TYR CA . 7430 1 461 . 1 1 124 124 TYR CB C 13 37.666 0.5 . 1 . . . . 139 TYR CB . 7430 1 462 . 1 1 124 124 TYR N N 15 113.738 0.5 . 1 . . . . 139 TYR N . 7430 1 463 . 1 1 125 125 PHE H H 1 7.562 0.02 . 1 . . . . 140 PHE H . 7430 1 464 . 1 1 125 125 PHE CA C 13 56.561 0.5 . 1 . . . . 140 PHE CA . 7430 1 465 . 1 1 125 125 PHE CB C 13 40.897 0.5 . 1 . . . . 140 PHE CB . 7430 1 466 . 1 1 125 125 PHE N N 15 122.592 0.5 . 1 . . . . 140 PHE N . 7430 1 467 . 1 1 126 126 TYR H H 1 8.133 0.02 . 1 . . . . 141 TYR H . 7430 1 468 . 1 1 126 126 TYR CA C 13 57.326 0.5 . 1 . . . . 141 TYR CA . 7430 1 469 . 1 1 126 126 TYR CB C 13 41.768 0.5 . 1 . . . . 141 TYR CB . 7430 1 470 . 1 1 126 126 TYR N N 15 129.225 0.5 . 1 . . . . 141 TYR N . 7430 1 471 . 1 1 127 127 VAL H H 1 8.081 0.02 . 1 . . . . 142 VAL H . 7430 1 472 . 1 1 127 127 VAL CA C 13 61.414 0.5 . 1 . . . . 142 VAL CA . 7430 1 473 . 1 1 127 127 VAL CB C 13 34.245 0.5 . 1 . . . . 142 VAL CB . 7430 1 474 . 1 1 127 127 VAL N N 15 112.892 0.5 . 1 . . . . 142 VAL N . 7430 1 475 . 1 1 128 128 SER H H 1 7.362 0.02 . 1 . . . . 143 SER H . 7430 1 476 . 1 1 128 128 SER CA C 13 55.028 0.5 . 1 . . . . 143 SER CA . 7430 1 477 . 1 1 128 128 SER CB C 13 67.261 0.5 . 1 . . . . 143 SER CB . 7430 1 478 . 1 1 128 128 SER N N 15 112.848 0.5 . 1 . . . . 143 SER N . 7430 1 479 . 1 1 129 129 ALA H H 1 9.331 0.02 . 1 . . . . 144 ALA H . 7430 1 480 . 1 1 129 129 ALA CA C 13 55.568 0.5 . 1 . . . . 144 ALA CA . 7430 1 481 . 1 1 129 129 ALA CB C 13 18.005 0.5 . 1 . . . . 144 ALA CB . 7430 1 482 . 1 1 129 129 ALA N N 15 124.25 0.5 . 1 . . . . 144 ALA N . 7430 1 483 . 1 1 130 130 GLU H H 1 9.152 0.02 . 1 . . . . 145 GLU H . 7430 1 484 . 1 1 130 130 GLU CA C 13 60.626 0.5 . 1 . . . . 145 GLU CA . 7430 1 485 . 1 1 130 130 GLU CB C 13 28.823 0.5 . 1 . . . . 145 GLU CB . 7430 1 486 . 1 1 130 130 GLU N N 15 116.98 0.5 . 1 . . . . 145 GLU N . 7430 1 487 . 1 1 131 131 GLN H H 1 7.621 0.02 . 1 . . . . 146 GLN H . 7430 1 488 . 1 1 131 131 GLN HE21 H 1 7.603 0.02 . 2 . . . . 146 GLN HE21 . 7430 1 489 . 1 1 131 131 GLN HE22 H 1 6.948 0.02 . 2 . . . . 146 GLN HE22 . 7430 1 490 . 1 1 131 131 GLN CA C 13 58.552 0.5 . 1 . . . . 146 GLN CA . 7430 1 491 . 1 1 131 131 GLN CB C 13 29.038 0.5 . 1 . . . . 146 GLN CB . 7430 1 492 . 1 1 131 131 GLN N N 15 117.565 0.5 . 1 . . . . 146 GLN N . 7430 1 493 . 1 1 131 131 GLN NE2 N 15 112.41 0.5 . 1 . . . . 146 GLN NE2 . 7430 1 494 . 1 1 132 132 VAL H H 1 7.78 0.02 . 1 . . . . 147 VAL H . 7430 1 495 . 1 1 132 132 VAL CA C 13 66.928 0.5 . 1 . . . . 147 VAL CA . 7430 1 496 . 1 1 132 132 VAL CB C 13 31.324 0.5 . 1 . . . . 147 VAL CB . 7430 1 497 . 1 1 132 132 VAL N N 15 121.486 0.5 . 1 . . . . 147 VAL N . 7430 1 498 . 1 1 133 133 VAL H H 1 8.609 0.02 . 1 . . . . 148 VAL H . 7430 1 499 . 1 1 133 133 VAL CA C 13 67.053 0.5 . 1 . . . . 148 VAL CA . 7430 1 500 . 1 1 133 133 VAL CB C 13 31.927 0.5 . 1 . . . . 148 VAL CB . 7430 1 501 . 1 1 133 133 VAL N N 15 119.56 0.5 . 1 . . . . 148 VAL N . 7430 1 502 . 1 1 134 134 GLN H H 1 7.365 0.02 . 1 . . . . 149 GLN H . 7430 1 503 . 1 1 134 134 GLN HE21 H 1 6.819 0.02 . 2 . . . . 149 GLN HE21 . 7430 1 504 . 1 1 134 134 GLN HE22 H 1 6.271 0.02 . 2 . . . . 149 GLN HE22 . 7430 1 505 . 1 1 134 134 GLN CA C 13 59.382 0.5 . 1 . . . . 149 GLN CA . 7430 1 506 . 1 1 134 134 GLN CB C 13 27.86 0.5 . 1 . . . . 149 GLN CB . 7430 1 507 . 1 1 134 134 GLN N N 15 117.08 0.5 . 1 . . . . 149 GLN N . 7430 1 508 . 1 1 134 134 GLN NE2 N 15 108.294 0.5 . 1 . . . . 149 GLN NE2 . 7430 1 509 . 1 1 135 135 GLY H H 1 8.085 0.02 . 1 . . . . 150 GLY H . 7430 1 510 . 1 1 135 135 GLY CA C 13 47.499 0.5 . 1 . . . . 150 GLY CA . 7430 1 511 . 1 1 135 135 GLY N N 15 107.849 0.5 . 1 . . . . 150 GLY N . 7430 1 512 . 1 1 136 136 MET H H 1 8.593 0.02 . 1 . . . . 151 MET H . 7430 1 513 . 1 1 136 136 MET CA C 13 59.73 0.5 . 1 . . . . 151 MET CA . 7430 1 514 . 1 1 136 136 MET CB C 13 35.435 0.5 . 1 . . . . 151 MET CB . 7430 1 515 . 1 1 136 136 MET N N 15 119.39 0.5 . 1 . . . . 151 MET N . 7430 1 516 . 1 1 137 137 LYS H H 1 8.591 0.02 . 1 . . . . 152 LYS H . 7430 1 517 . 1 1 137 137 LYS CA C 13 60.659 0.5 . 5 . . . . 152 LYS CA . 7430 1 518 . 1 1 137 137 LYS CB C 13 32.617 0.5 . 5 . . . . 152 LYS CB . 7430 1 519 . 1 1 137 137 LYS N N 15 119.226 0.5 . 1 . . . . 152 LYS N . 7430 1 520 . 1 1 138 138 GLU H H 1 7.87 0.02 . 1 . . . . 153 GLU H . 7430 1 521 . 1 1 138 138 GLU CA C 13 59.134 0.5 . 1 . . . . 153 GLU CA . 7430 1 522 . 1 1 138 138 GLU CB C 13 28.879 0.5 . 1 . . . . 153 GLU CB . 7430 1 523 . 1 1 138 138 GLU N N 15 120.709 0.5 . 1 . . . . 153 GLU N . 7430 1 524 . 1 1 139 139 ALA H H 1 8.493 0.02 . 1 . . . . 154 ALA H . 7430 1 525 . 1 1 139 139 ALA CA C 13 55.45 0.5 . 1 . . . . 154 ALA CA . 7430 1 526 . 1 1 139 139 ALA CB C 13 18.695 0.5 . 1 . . . . 154 ALA CB . 7430 1 527 . 1 1 139 139 ALA N N 15 120.598 0.5 . 1 . . . . 154 ALA N . 7430 1 528 . 1 1 140 140 GLN H H 1 8.582 0.02 . 1 . . . . 155 GLN H . 7430 1 529 . 1 1 140 140 GLN HE21 H 1 7.566 0.02 . 2 . . . . 155 GLN HE21 . 7430 1 530 . 1 1 140 140 GLN HE22 H 1 6.983 0.02 . 2 . . . . 155 GLN HE22 . 7430 1 531 . 1 1 140 140 GLN CA C 13 59.239 0.5 . 1 . . . . 155 GLN CA . 7430 1 532 . 1 1 140 140 GLN CB C 13 28.027 0.5 . 1 . . . . 155 GLN CB . 7430 1 533 . 1 1 140 140 GLN N N 15 116.438 0.5 . 1 . . . . 155 GLN N . 7430 1 534 . 1 1 140 140 GLN NE2 N 15 111.746 0.5 . 1 . . . . 155 GLN NE2 . 7430 1 535 . 1 1 141 141 GLU H H 1 7.563 0.02 . 1 . . . . 156 GLU H . 7430 1 536 . 1 1 141 141 GLU CA C 13 58.896 0.5 . 1 . . . . 156 GLU CA . 7430 1 537 . 1 1 141 141 GLU CB C 13 29.885 0.5 . 1 . . . . 156 GLU CB . 7430 1 538 . 1 1 141 141 GLU N N 15 118.759 0.5 . 1 . . . . 156 GLU N . 7430 1 539 . 1 1 142 142 ARG H H 1 8.152 0.02 . 1 . . . . 157 ARG H . 7430 1 540 . 1 1 142 142 ARG CA C 13 58.08 0.5 . 1 . . . . 157 ARG CA . 7430 1 541 . 1 1 142 142 ARG CB C 13 31.789 0.5 . 1 . . . . 157 ARG CB . 7430 1 542 . 1 1 142 142 ARG N N 15 114.735 0.5 . 1 . . . . 157 ARG N . 7430 1 543 . 1 1 143 143 LEU H H 1 8.249 0.02 . 1 . . . . 158 LEU H . 7430 1 544 . 1 1 143 143 LEU CA C 13 54.749 0.5 . 1 . . . . 158 LEU CA . 7430 1 545 . 1 1 143 143 LEU CB C 13 42.541 0.5 . 1 . . . . 158 LEU CB . 7430 1 546 . 1 1 143 143 LEU N N 15 113.493 0.5 . 1 . . . . 158 LEU N . 7430 1 547 . 1 1 144 144 THR H H 1 7.007 0.02 . 1 . . . . 159 THR H . 7430 1 548 . 1 1 144 144 THR CA C 13 63.038 0.5 . 1 . . . . 159 THR CA . 7430 1 549 . 1 1 144 144 THR CB C 13 69.731 0.5 . 1 . . . . 159 THR CB . 7430 1 550 . 1 1 144 144 THR N N 15 111.144 0.5 . 1 . . . . 159 THR N . 7430 1 551 . 1 1 145 145 GLY H H 1 8.683 0.02 . 1 . . . . 160 GLY H . 7430 1 552 . 1 1 145 145 GLY CA C 13 45.832 0.5 . 1 . . . . 160 GLY CA . 7430 1 553 . 1 1 145 145 GLY N N 15 112.264 0.5 . 1 . . . . 160 GLY N . 7430 1 554 . 1 1 146 146 ASP H H 1 8.499 0.02 . 1 . . . . 161 ASP H . 7430 1 555 . 1 1 146 146 ASP CA C 13 55.669 0.5 . 1 . . . . 161 ASP CA . 7430 1 556 . 1 1 146 146 ASP CB C 13 41.225 0.5 . 1 . . . . 161 ASP CB . 7430 1 557 . 1 1 146 146 ASP N N 15 121.131 0.5 . 1 . . . . 161 ASP N . 7430 1 558 . 1 1 147 147 ALA H H 1 8.293 0.02 . 1 . . . . 162 ALA H . 7430 1 559 . 1 1 147 147 ALA CA C 13 54.292 0.5 . 1 . . . . 162 ALA CA . 7430 1 560 . 1 1 147 147 ALA CB C 13 18.617 0.5 . 1 . . . . 162 ALA CB . 7430 1 561 . 1 1 147 147 ALA N N 15 122.285 0.5 . 1 . . . . 162 ALA N . 7430 1 562 . 1 1 148 148 PHE H H 1 7.895 0.02 . 1 . . . . 163 PHE H . 7430 1 563 . 1 1 148 148 PHE CA C 13 58.513 0.5 . 1 . . . . 163 PHE CA . 7430 1 564 . 1 1 148 148 PHE CB C 13 39.235 0.5 . 1 . . . . 163 PHE CB . 7430 1 565 . 1 1 148 148 PHE N N 15 116.233 0.5 . 1 . . . . 163 PHE N . 7430 1 566 . 1 1 149 149 ARG H H 1 7.71 0.02 . 1 . . . . 164 ARG H . 7430 1 567 . 1 1 149 149 ARG CA C 13 56.771 0.5 . 1 . . . . 164 ARG CA . 7430 1 568 . 1 1 149 149 ARG CB C 13 30.809 0.5 . 1 . . . . 164 ARG CB . 7430 1 569 . 1 1 149 149 ARG N N 15 120.439 0.5 . 1 . . . . 164 ARG N . 7430 1 570 . 1 1 150 150 LYS H H 1 8.107 0.02 . 1 . . . . 165 LYS H . 7430 1 571 . 1 1 150 150 LYS CA C 13 56.765 0.5 . 5 . . . . 165 LYS CA . 7430 1 572 . 1 1 150 150 LYS CB C 13 32.894 0.5 . 5 . . . . 165 LYS CB . 7430 1 573 . 1 1 150 150 LYS N N 15 121.264 0.5 . 1 . . . . 165 LYS N . 7430 1 574 . 1 1 151 151 LYS H H 1 8.159 0.02 . 1 . . . . 166 LYS H . 7430 1 575 . 1 1 151 151 LYS CA C 13 56.657 0.5 . 5 . . . . 166 LYS CA . 7430 1 576 . 1 1 151 151 LYS CB C 13 33.053 0.5 . 5 . . . . 166 LYS CB . 7430 1 577 . 1 1 151 151 LYS N N 15 121.969 0.5 . 1 . . . . 166 LYS N . 7430 1 578 . 1 1 152 152 HIS H H 1 8.424 0.02 . 1 . . . . 167 HIS H . 7430 1 579 . 1 1 152 152 HIS CA C 13 55.868 0.5 . 1 . . . . 167 HIS CA . 7430 1 580 . 1 1 152 152 HIS CB C 13 29.574 0.5 . 1 . . . . 167 HIS CB . 7430 1 581 . 1 1 152 152 HIS N N 15 119.99 0.5 . 1 . . . . 167 HIS N . 7430 1 582 . 1 1 153 153 LEU H H 1 8.265 0.02 . 1 . . . . 168 LEU H . 7430 1 583 . 1 1 153 153 LEU CA C 13 55.699 0.5 . 1 . . . . 168 LEU CA . 7430 1 584 . 1 1 153 153 LEU CB C 13 42.336 0.5 . 1 . . . . 168 LEU CB . 7430 1 585 . 1 1 153 153 LEU N N 15 123.679 0.5 . 1 . . . . 168 LEU N . 7430 1 586 . 1 1 154 154 GLU H H 1 8.529 0.02 . 1 . . . . 169 GLU H . 7430 1 587 . 1 1 154 154 GLU CA C 13 57.112 0.5 . 1 . . . . 169 GLU CA . 7430 1 588 . 1 1 154 154 GLU CB C 13 29.964 0.5 . 1 . . . . 169 GLU CB . 7430 1 589 . 1 1 154 154 GLU N N 15 120.238 0.5 . 1 . . . . 169 GLU N . 7430 1 590 . 1 1 155 155 ASP H H 1 8.182 0.02 . 1 . . . . 170 ASP H . 7430 1 591 . 1 1 155 155 ASP CA C 13 54.682 0.5 . 1 . . . . 170 ASP CA . 7430 1 592 . 1 1 155 155 ASP CB C 13 41.229 0.5 . 1 . . . . 170 ASP CB . 7430 1 593 . 1 1 155 155 ASP N N 15 119.994 0.5 . 1 . . . . 170 ASP N . 7430 1 594 . 1 1 156 156 GLU H H 1 8.146 0.02 . 1 . . . . 171 GLU H . 7430 1 595 . 1 1 156 156 GLU CA C 13 56.436 0.5 . 1 . . . . 171 GLU CA . 7430 1 596 . 1 1 156 156 GLU CB C 13 30.488 0.5 . 1 . . . . 171 GLU CB . 7430 1 597 . 1 1 156 156 GLU N N 15 120.779 0.5 . 1 . . . . 171 GLU N . 7430 1 598 . 1 1 157 157 LEU H H 1 7.844 0.02 . 1 . . . . 172 LEU H . 7430 1 599 . 1 1 157 157 LEU CA C 13 56.587 0.5 . 1 . . . . 172 LEU CA . 7430 1 600 . 1 1 157 157 LEU CB C 13 43.187 0.5 . 1 . . . . 172 LEU CB . 7430 1 601 . 1 1 157 157 LEU N N 15 128.867 0.5 . 1 . . . . 172 LEU N . 7430 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 33 7430 1 1 197 7430 1 2 34 7430 1 2 198 7430 1 3 99 7430 1 3 517 7430 1 3 571 7430 1 3 575 7430 1 4 100 7430 1 4 518 7430 1 4 572 7430 1 4 576 7430 1 stop_ save_