data_50011 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50011 _Entry.Title ; rsFolder_off ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-10 _Entry.Accession_date 2019-09-10 _Entry.Last_release_date 2019-09-10 _Entry.Original_release_date 2019-09-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'rsFolder non-fluorescent "off"state' _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.ORCID _Entry_author.Entry_ID 1 Nina-Eleni Christou . . . . 50011 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50011 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 671 50011 '15N chemical shifts' 201 50011 '1H chemical shifts' 471 50011 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 . . 2020-02-25 2019-09-10 update BMRB 'update entry citation' 50011 1 . . 2019-09-11 2019-09-10 original author 'original release' 50011 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50010 'rsFolder on state' 50011 PDB 5du0 'rsFolder non-fluorescent "off" state' 50011 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50011 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31733726 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR Reveals Light-Induced Changes in the Dynamics of a Photoswitchable Fluorescent Protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume 117 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1542-0086 _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 2087 _Citation.Page_last 2100 _Citation.Year 2019 _Citation.Details 'rsFolder off state' 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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Nina-Eleni Christou N. E. . . 50011 1 2 Isabel Ayala I. . . . 50011 1 3 Karine Giandoreggio-Barranco K. . . . 50011 1 4 Martin Byrdin M. . . . 50011 1 5 Virgile Adam V. . . . 50011 1 6 Dominique Bourgeois D. . . . 50011 1 7 Bernhard Brutscher B. . . . 50011 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50011 _Assembly.ID 1 _Assembly.Name rsFolder _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; PIA is the modified amino acid group of AYG that make up the chromophore of rsFolder. Modified aminoacid residues within the sequence: 66A-67Y-68G (or 89A-90Y-91G with Histag enumeration). Blue photon absorption and consequent green photon emission in the fluorescent "on" state. In the non-fluorescent "off", it is not fluorescent anymore and does not absorb blue photons. ; _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 rsFolder 1 $entity_1 . . yes native no no . . . 50011 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 5DU0 . . . . . . 50011 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50011 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSHMATMVSKGEELFTGVVP ILVELDGDVNGHKFSVRGEG EGDATNGKLTLKFICTTGKL PVPWPTLVTTLAYGVLCFSR YPDHMKRHDFFKSAMPEGYV QERTISFKDDGTYKTRAEVK FEGDTLVNRIELKGIDFKED GNILGHKLEYNFNSHNVYIT ADKQKNGIKSNFKIRHNVED GSVQLADHYQQNTPIGDGPV LLPDNHYLSTQSKLSKDPNE KRDHMVLLEFVTAAGITHGM DELYKGSHGC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 249 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'AYG = PIA (modified aminoacid)' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -6 GLY . 50011 1 2 -5 SER . 50011 1 3 -4 HIS . 50011 1 4 -3 MET . 50011 1 5 -2 ALA . 50011 1 6 -1 THR . 50011 1 7 1 MET . 50011 1 8 2 VAL . 50011 1 9 3 SER . 50011 1 10 4 LYS . 50011 1 11 5 GLY . 50011 1 12 6 GLU . 50011 1 13 7 GLU . 50011 1 14 8 LEU . 50011 1 15 9 PHE . 50011 1 16 10 THR . 50011 1 17 11 GLY . 50011 1 18 12 VAL . 50011 1 19 13 VAL . 50011 1 20 14 PRO . 50011 1 21 15 ILE . 50011 1 22 16 LEU . 50011 1 23 17 VAL . 50011 1 24 18 GLU . 50011 1 25 19 LEU . 50011 1 26 20 ASP . 50011 1 27 21 GLY . 50011 1 28 22 ASP . 50011 1 29 23 VAL . 50011 1 30 24 ASN . 50011 1 31 25 GLY . 50011 1 32 26 HIS . 50011 1 33 27 LYS . 50011 1 34 28 PHE . 50011 1 35 29 SER . 50011 1 36 30 VAL . 50011 1 37 31 ARG . 50011 1 38 32 GLY . 50011 1 39 33 GLU . 50011 1 40 34 GLY . 50011 1 41 35 GLU . 50011 1 42 36 GLY . 50011 1 43 37 ASP . 50011 1 44 38 ALA . 50011 1 45 39 THR . 50011 1 46 40 ASN . 50011 1 47 41 GLY . 50011 1 48 42 LYS . 50011 1 49 43 LEU . 50011 1 50 44 THR . 50011 1 51 45 LEU . 50011 1 52 46 LYS . 50011 1 53 47 PHE . 50011 1 54 48 ILE . 50011 1 55 49 CYS . 50011 1 56 50 THR . 50011 1 57 51 THR . 50011 1 58 52 GLY . 50011 1 59 53 LYS . 50011 1 60 54 LEU . 50011 1 61 55 PRO . 50011 1 62 56 VAL . 50011 1 63 57 PRO . 50011 1 64 58 TRP . 50011 1 65 59 PRO . 50011 1 66 60 THR . 50011 1 67 61 LEU . 50011 1 68 62 VAL . 50011 1 69 63 THR . 50011 1 70 64 THR . 50011 1 71 65 LEU . 50011 1 72 66 ALA . 50011 1 73 67 TYR . 50011 1 74 68 GLY . 50011 1 75 69 VAL . 50011 1 76 70 LEU . 50011 1 77 71 CYS . 50011 1 78 72 PHE . 50011 1 79 73 SER . 50011 1 80 74 ARG . 50011 1 81 75 TYR . 50011 1 82 76 PRO . 50011 1 83 77 ASP . 50011 1 84 78 HIS . 50011 1 85 79 MET . 50011 1 86 80 LYS . 50011 1 87 81 ARG . 50011 1 88 82 HIS . 50011 1 89 83 ASP . 50011 1 90 84 PHE . 50011 1 91 85 PHE . 50011 1 92 86 LYS . 50011 1 93 87 SER . 50011 1 94 88 ALA . 50011 1 95 89 MET . 50011 1 96 90 PRO . 50011 1 97 91 GLU . 50011 1 98 92 GLY . 50011 1 99 93 TYR . 50011 1 100 94 VAL . 50011 1 101 95 GLN . 50011 1 102 96 GLU . 50011 1 103 97 ARG . 50011 1 104 98 THR . 50011 1 105 99 ILE . 50011 1 106 100 SER . 50011 1 107 101 PHE . 50011 1 108 102 LYS . 50011 1 109 103 ASP . 50011 1 110 104 ASP . 50011 1 111 105 GLY . 50011 1 112 106 THR . 50011 1 113 107 TYR . 50011 1 114 108 LYS . 50011 1 115 109 THR . 50011 1 116 110 ARG . 50011 1 117 111 ALA . 50011 1 118 112 GLU . 50011 1 119 113 VAL . 50011 1 120 114 LYS . 50011 1 121 115 PHE . 50011 1 122 116 GLU . 50011 1 123 117 GLY . 50011 1 124 118 ASP . 50011 1 125 119 THR . 50011 1 126 120 LEU . 50011 1 127 121 VAL . 50011 1 128 122 ASN . 50011 1 129 123 ARG . 50011 1 130 124 ILE . 50011 1 131 125 GLU . 50011 1 132 126 LEU . 50011 1 133 127 LYS . 50011 1 134 128 GLY . 50011 1 135 129 ILE . 50011 1 136 130 ASP . 50011 1 137 131 PHE . 50011 1 138 132 LYS . 50011 1 139 133 GLU . 50011 1 140 134 ASP . 50011 1 141 135 GLY . 50011 1 142 136 ASN . 50011 1 143 137 ILE . 50011 1 144 138 LEU . 50011 1 145 139 GLY . 50011 1 146 140 HIS . 50011 1 147 141 LYS . 50011 1 148 142 LEU . 50011 1 149 143 GLU . 50011 1 150 144 TYR . 50011 1 151 145 ASN . 50011 1 152 146 PHE . 50011 1 153 147 ASN . 50011 1 154 148 SER . 50011 1 155 149 HIS . 50011 1 156 150 ASN . 50011 1 157 151 VAL . 50011 1 158 152 TYR . 50011 1 159 153 ILE . 50011 1 160 154 THR . 50011 1 161 155 ALA . 50011 1 162 156 ASP . 50011 1 163 157 LYS . 50011 1 164 158 GLN . 50011 1 165 159 LYS . 50011 1 166 160 ASN . 50011 1 167 161 GLY . 50011 1 168 162 ILE . 50011 1 169 163 LYS . 50011 1 170 164 SER . 50011 1 171 165 ASN . 50011 1 172 166 PHE . 50011 1 173 167 LYS . 50011 1 174 168 ILE . 50011 1 175 169 ARG . 50011 1 176 170 HIS . 50011 1 177 171 ASN . 50011 1 178 172 VAL . 50011 1 179 173 GLU . 50011 1 180 174 ASP . 50011 1 181 175 GLY . 50011 1 182 176 SER . 50011 1 183 177 VAL . 50011 1 184 178 GLN . 50011 1 185 179 LEU . 50011 1 186 180 ALA . 50011 1 187 181 ASP . 50011 1 188 182 HIS . 50011 1 189 183 TYR . 50011 1 190 184 GLN . 50011 1 191 185 GLN . 50011 1 192 186 ASN . 50011 1 193 187 THR . 50011 1 194 188 PRO . 50011 1 195 189 ILE . 50011 1 196 190 GLY . 50011 1 197 191 ASP . 50011 1 198 192 GLY . 50011 1 199 193 PRO . 50011 1 200 194 VAL . 50011 1 201 195 LEU . 50011 1 202 196 LEU . 50011 1 203 197 PRO . 50011 1 204 198 ASP . 50011 1 205 199 ASN . 50011 1 206 200 HIS . 50011 1 207 201 TYR . 50011 1 208 202 LEU . 50011 1 209 203 SER . 50011 1 210 204 THR . 50011 1 211 205 GLN . 50011 1 212 206 SER . 50011 1 213 207 LYS . 50011 1 214 208 LEU . 50011 1 215 209 SER . 50011 1 216 210 LYS . 50011 1 217 211 ASP . 50011 1 218 212 PRO . 50011 1 219 213 ASN . 50011 1 220 214 GLU . 50011 1 221 215 LYS . 50011 1 222 216 ARG . 50011 1 223 217 ASP . 50011 1 224 218 HIS . 50011 1 225 219 MET . 50011 1 226 220 VAL . 50011 1 227 221 LEU . 50011 1 228 222 LEU . 50011 1 229 223 GLU . 50011 1 230 224 PHE . 50011 1 231 225 VAL . 50011 1 232 226 THR . 50011 1 233 227 ALA . 50011 1 234 228 ALA . 50011 1 235 229 GLY . 50011 1 236 230 ILE . 50011 1 237 231 THR . 50011 1 238 232 HIS . 50011 1 239 233 GLY . 50011 1 240 234 MET . 50011 1 241 235 ASP . 50011 1 242 236 GLU . 50011 1 243 237 LEU . 50011 1 244 238 TYR . 50011 1 245 239 LYS . 50011 1 246 240 GLY . 50011 1 247 241 SER . 50011 1 248 242 GLY . 50011 1 249 243 CYS . 50011 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50011 1 . SER 2 2 50011 1 . HIS 3 3 50011 1 . MET 4 4 50011 1 . ALA 5 5 50011 1 . THR 6 6 50011 1 . MET 7 7 50011 1 . VAL 8 8 50011 1 . SER 9 9 50011 1 . LYS 10 10 50011 1 . GLY 11 11 50011 1 . GLU 12 12 50011 1 . GLU 13 13 50011 1 . LEU 14 14 50011 1 . PHE 15 15 50011 1 . THR 16 16 50011 1 . GLY 17 17 50011 1 . VAL 18 18 50011 1 . VAL 19 19 50011 1 . PRO 20 20 50011 1 . ILE 21 21 50011 1 . LEU 22 22 50011 1 . VAL 23 23 50011 1 . GLU 24 24 50011 1 . LEU 25 25 50011 1 . ASP 26 26 50011 1 . GLY 27 27 50011 1 . ASP 28 28 50011 1 . VAL 29 29 50011 1 . ASN 30 30 50011 1 . GLY 31 31 50011 1 . HIS 32 32 50011 1 . LYS 33 33 50011 1 . PHE 34 34 50011 1 . SER 35 35 50011 1 . VAL 36 36 50011 1 . ARG 37 37 50011 1 . GLY 38 38 50011 1 . GLU 39 39 50011 1 . GLY 40 40 50011 1 . GLU 41 41 50011 1 . GLY 42 42 50011 1 . ASP 43 43 50011 1 . ALA 44 44 50011 1 . THR 45 45 50011 1 . ASN 46 46 50011 1 . GLY 47 47 50011 1 . LYS 48 48 50011 1 . LEU 49 49 50011 1 . THR 50 50 50011 1 . LEU 51 51 50011 1 . LYS 52 52 50011 1 . PHE 53 53 50011 1 . ILE 54 54 50011 1 . CYS 55 55 50011 1 . THR 56 56 50011 1 . THR 57 57 50011 1 . GLY 58 58 50011 1 . LYS 59 59 50011 1 . LEU 60 60 50011 1 . PRO 61 61 50011 1 . VAL 62 62 50011 1 . PRO 63 63 50011 1 . TRP 64 64 50011 1 . PRO 65 65 50011 1 . THR 66 66 50011 1 . LEU 67 67 50011 1 . VAL 68 68 50011 1 . THR 69 69 50011 1 . THR 70 70 50011 1 . LEU 71 71 50011 1 . ALA 72 72 50011 1 . TYR 73 73 50011 1 . GLY 74 74 50011 1 . VAL 75 75 50011 1 . LEU 76 76 50011 1 . CYS 77 77 50011 1 . PHE 78 78 50011 1 . SER 79 79 50011 1 . ARG 80 80 50011 1 . TYR 81 81 50011 1 . PRO 82 82 50011 1 . ASP 83 83 50011 1 . HIS 84 84 50011 1 . MET 85 85 50011 1 . LYS 86 86 50011 1 . ARG 87 87 50011 1 . HIS 88 88 50011 1 . ASP 89 89 50011 1 . PHE 90 90 50011 1 . PHE 91 91 50011 1 . LYS 92 92 50011 1 . SER 93 93 50011 1 . ALA 94 94 50011 1 . MET 95 95 50011 1 . PRO 96 96 50011 1 . GLU 97 97 50011 1 . GLY 98 98 50011 1 . TYR 99 99 50011 1 . VAL 100 100 50011 1 . GLN 101 101 50011 1 . GLU 102 102 50011 1 . ARG 103 103 50011 1 . THR 104 104 50011 1 . ILE 105 105 50011 1 . SER 106 106 50011 1 . PHE 107 107 50011 1 . LYS 108 108 50011 1 . ASP 109 109 50011 1 . ASP 110 110 50011 1 . GLY 111 111 50011 1 . THR 112 112 50011 1 . TYR 113 113 50011 1 . LYS 114 114 50011 1 . THR 115 115 50011 1 . ARG 116 116 50011 1 . ALA 117 117 50011 1 . GLU 118 118 50011 1 . VAL 119 119 50011 1 . LYS 120 120 50011 1 . PHE 121 121 50011 1 . GLU 122 122 50011 1 . GLY 123 123 50011 1 . ASP 124 124 50011 1 . THR 125 125 50011 1 . LEU 126 126 50011 1 . VAL 127 127 50011 1 . ASN 128 128 50011 1 . ARG 129 129 50011 1 . ILE 130 130 50011 1 . GLU 131 131 50011 1 . LEU 132 132 50011 1 . LYS 133 133 50011 1 . GLY 134 134 50011 1 . ILE 135 135 50011 1 . ASP 136 136 50011 1 . PHE 137 137 50011 1 . LYS 138 138 50011 1 . GLU 139 139 50011 1 . ASP 140 140 50011 1 . GLY 141 141 50011 1 . ASN 142 142 50011 1 . ILE 143 143 50011 1 . LEU 144 144 50011 1 . GLY 145 145 50011 1 . HIS 146 146 50011 1 . LYS 147 147 50011 1 . LEU 148 148 50011 1 . GLU 149 149 50011 1 . TYR 150 150 50011 1 . ASN 151 151 50011 1 . PHE 152 152 50011 1 . ASN 153 153 50011 1 . SER 154 154 50011 1 . HIS 155 155 50011 1 . ASN 156 156 50011 1 . VAL 157 157 50011 1 . TYR 158 158 50011 1 . ILE 159 159 50011 1 . THR 160 160 50011 1 . ALA 161 161 50011 1 . ASP 162 162 50011 1 . LYS 163 163 50011 1 . GLN 164 164 50011 1 . LYS 165 165 50011 1 . ASN 166 166 50011 1 . GLY 167 167 50011 1 . ILE 168 168 50011 1 . LYS 169 169 50011 1 . SER 170 170 50011 1 . ASN 171 171 50011 1 . PHE 172 172 50011 1 . LYS 173 173 50011 1 . ILE 174 174 50011 1 . ARG 175 175 50011 1 . HIS 176 176 50011 1 . ASN 177 177 50011 1 . VAL 178 178 50011 1 . GLU 179 179 50011 1 . ASP 180 180 50011 1 . GLY 181 181 50011 1 . SER 182 182 50011 1 . VAL 183 183 50011 1 . GLN 184 184 50011 1 . LEU 185 185 50011 1 . ALA 186 186 50011 1 . ASP 187 187 50011 1 . HIS 188 188 50011 1 . TYR 189 189 50011 1 . GLN 190 190 50011 1 . GLN 191 191 50011 1 . ASN 192 192 50011 1 . THR 193 193 50011 1 . PRO 194 194 50011 1 . ILE 195 195 50011 1 . GLY 196 196 50011 1 . ASP 197 197 50011 1 . GLY 198 198 50011 1 . PRO 199 199 50011 1 . VAL 200 200 50011 1 . LEU 201 201 50011 1 . LEU 202 202 50011 1 . PRO 203 203 50011 1 . ASP 204 204 50011 1 . ASN 205 205 50011 1 . HIS 206 206 50011 1 . TYR 207 207 50011 1 . LEU 208 208 50011 1 . SER 209 209 50011 1 . THR 210 210 50011 1 . GLN 211 211 50011 1 . SER 212 212 50011 1 . LYS 213 213 50011 1 . LEU 214 214 50011 1 . SER 215 215 50011 1 . LYS 216 216 50011 1 . ASP 217 217 50011 1 . PRO 218 218 50011 1 . ASN 219 219 50011 1 . GLU 220 220 50011 1 . LYS 221 221 50011 1 . ARG 222 222 50011 1 . ASP 223 223 50011 1 . HIS 224 224 50011 1 . MET 225 225 50011 1 . VAL 226 226 50011 1 . LEU 227 227 50011 1 . LEU 228 228 50011 1 . GLU 229 229 50011 1 . PHE 230 230 50011 1 . VAL 231 231 50011 1 . THR 232 232 50011 1 . ALA 233 233 50011 1 . ALA 234 234 50011 1 . GLY 235 235 50011 1 . ILE 236 236 50011 1 . THR 237 237 50011 1 . HIS 238 238 50011 1 . GLY 239 239 50011 1 . MET 240 240 50011 1 . ASP 241 241 50011 1 . GLU 242 242 50011 1 . LEU 243 243 50011 1 . TYR 244 244 50011 1 . LYS 245 245 50011 1 . GLY 246 246 50011 1 . SER 247 247 50011 1 . GLY 248 248 50011 1 . CYS 249 249 50011 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50011 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 6100 organism . 'Aequorea victoria' 'Aequorea victoria' . . Eukaryota Metazoa Aequorea victoria . GFP . . . . . . . . . rsFolder 'GFP variant' 50011 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50011 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21DE3 . . plasmid . . pET15-b_rsFolder . . 'Engineered variant of the GFP' 50011 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PIA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PIA _Chem_comp.Entry_ID 50011 _Chem_comp.ID PIA _Chem_comp.Provenance PDB _Chem_comp.Name '[(4Z)-2-[(1S)-1-aminoethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PIA _Chem_comp.PDB_code PIA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code PIA _Chem_comp.Number_atoms_all 36 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C14H15N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,19,20)/b11-6-/t8-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA,TYR,GLY _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C14 H15 N3 O4' _Chem_comp.Formula_weight 289.287 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1H6R _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 50011 PIA C[C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50011 PIA C[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O SMILES_CANONICAL CACTVS 3.370 50011 PIA C[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O SMILES CACTVS 3.370 50011 PIA InChI=1S/C14H15N3O4/c1-8(15)13-16-11(14(21)17(13)7-12(19)20)6-9-2-4-10(18)5-3-9/h2-6,8,18H,7,15H2,1H3,(H,19,20)/b11-6-/t8-/m0/s1 InChI InChI 1.03 50011 PIA O=C1C(\N=C(N1CC(=O)O)C(N)C)=C\c2ccc(O)cc2 SMILES ACDLabs 12.01 50011 PIA UMPNJELZAAOGQG-OITNDJBGSA-N InChIKey InChI 1.03 50011 PIA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2-[(4Z)-2-[(1S)-1-azanylethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50011 PIA '[(4Z)-2-[(1S)-1-aminoethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 50011 PIA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 21.969 . 22.898 . 18.924 . -0.872 -3.026 -1.194 1 . 50011 PIA CA1 CA1 CA1 CA1 . C . . S 0 . . . 1 no no . . . . 21.953 . 24.130 . 19.714 . -1.828 -2.151 -0.504 2 . 50011 PIA CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . 23.173 . 24.179 . 20.665 . -2.017 -2.635 0.935 3 . 50011 PIA C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 21.737 . 25.252 . 18.697 . -1.301 -0.739 -0.494 4 . 50011 PIA N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 22.726 . 26.032 . 18.292 . -0.046 -0.428 -0.391 5 . 50011 PIA N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 20.589 . 25.444 . 17.970 . -2.082 0.377 -0.598 6 . 50011 PIA C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 20.728 . 26.423 . 17.077 . -1.281 1.464 -0.554 7 . 50011 PIA O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 19.729 . 26.766 . 16.424 . -1.617 2.633 -0.618 8 . 50011 PIA CA2 CA2 CA2 CA2 . C . . N 0 . . . 1 no no . . . . 22.060 . 26.665 . 17.330 . 0.086 0.933 -0.415 9 . 50011 PIA CA3 CA3 CA3 CA3 . C . . N 0 . . . 1 no no . . . . 19.348 . 24.714 . 18.066 . -3.541 0.392 -0.735 10 . 50011 PIA C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 18.477 . 25.148 . 19.223 . -4.173 0.436 0.632 11 . 50011 PIA O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 17.385 . 24.600 . 19.396 . -3.477 0.454 1.620 12 . 50011 PIA CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 no no . . . . 22.452 . 27.795 . 16.380 . 1.255 1.656 -0.330 13 . 50011 PIA CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 yes no . . . . 23.869 . 28.366 . 16.250 . 2.525 0.969 -0.084 14 . 50011 PIA CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 24.864 . 27.781 . 16.963 . 2.575 -0.432 -0.060 15 . 50011 PIA CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 24.009 . 29.358 . 15.334 . 3.698 1.710 0.122 16 . 50011 PIA CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 26.151 . 28.247 . 16.722 . 3.767 -1.069 0.170 17 . 50011 PIA CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 25.305 . 29.830 . 15.094 . 4.884 1.062 0.351 18 . 50011 PIA CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 26.366 . 29.261 . 15.797 . 4.925 -0.328 0.379 19 . 50011 PIA OH OH OH OH . O . . N 0 . . . 1 no no . . . . 27.642 . 29.703 . 15.591 . 6.102 -0.965 0.607 20 . 50011 PIA O31 O31 O31 O31 . O . . N 0 . . . 1 no yes . . . . 19.029 . 25.989 . 20.101 . -5.510 0.457 0.753 21 . 50011 PIA HN11 HN11 HN11 HN11 . H . . N 0 . . . 0 no no . . . . 21.176 . 22.881 . 18.315 . 0.042 -2.970 -0.769 22 . 50011 PIA HN12 HN12 HN12 HN12 . H . . N 0 . . . 0 no no . . . . 22.807 . 22.862 . 18.380 . -1.203 -3.979 -1.214 23 . 50011 PIA HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no no . . . . 21.058 . 24.103 . 20.353 . -2.786 -2.177 -1.024 24 . 50011 PIA HB11 HB11 HB11 HB11 . H . . N 0 . . . 0 no no . . . . 23.145 . 25.110 . 21.250 . -1.059 -2.608 1.456 25 . 50011 PIA HB12 HB12 HB12 HB12 . H . . N 0 . . . 0 no no . . . . 23.141 . 23.316 . 21.347 . -2.727 -1.985 1.447 26 . 50011 PIA HB13 HB13 HB13 HB13 . H . . N 0 . . . 0 no no . . . . 24.100 . 24.145 . 20.074 . -2.398 -3.656 0.928 27 . 50011 PIA HA31 HA31 HA31 HA31 . H . . N 0 . . . 0 no no . . . . 18.785 . 24.862 . 17.133 . -3.843 1.271 -1.304 28 . 50011 PIA HA32 HA32 HA32 HA32 . H . . N 0 . . . 0 no no . . . . 19.582 . 23.646 . 18.188 . -3.866 -0.508 -1.257 29 . 50011 PIA HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 21.679 . 28.221 . 15.758 . 1.235 2.730 -0.445 30 . 50011 PIA HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 24.667 . 26.996 . 17.678 . 1.676 -1.008 -0.222 31 . 50011 PIA HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 23.156 . 29.766 . 14.812 . 3.667 2.790 0.100 32 . 50011 PIA HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 26.987 . 27.819 . 17.256 . 3.806 -2.148 0.189 33 . 50011 PIA HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 25.479 . 30.620 . 14.378 . 5.788 1.631 0.510 34 . 50011 PIA HH HH HH HH . H . . N 0 . . . 1 no no . . . . 27.637 . 30.392 . 14.937 . 6.606 -1.159 -0.196 35 . 50011 PIA HO' HO' HO' HO' . H . . N 0 . . . 1 no yes . . . . 18.455 . 26.086 . 20.851 . -5.869 0.485 1.651 36 . 50011 PIA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 CA1 no N 1 . 50011 PIA 2 . SING N1 HN11 no N 2 . 50011 PIA 3 . SING N1 HN12 no N 3 . 50011 PIA 4 . SING CA1 CB1 no N 4 . 50011 PIA 5 . SING CA1 C1 no N 5 . 50011 PIA 6 . SING CA1 HA1 no N 6 . 50011 PIA 7 . SING CB1 HB11 no N 7 . 50011 PIA 8 . SING CB1 HB12 no N 8 . 50011 PIA 9 . SING CB1 HB13 no N 9 . 50011 PIA 10 . DOUB C1 N2 no N 10 . 50011 PIA 11 . SING C1 N3 no N 11 . 50011 PIA 12 . SING N2 CA2 no N 12 . 50011 PIA 13 . SING N3 C2 no N 13 . 50011 PIA 14 . SING N3 CA3 no N 14 . 50011 PIA 15 . DOUB C2 O2 no N 15 . 50011 PIA 16 . SING C2 CA2 no N 16 . 50011 PIA 17 . DOUB CA2 CB2 no Z 17 . 50011 PIA 18 . SING CA3 C3 no N 18 . 50011 PIA 19 . SING CA3 HA31 no N 19 . 50011 PIA 20 . SING CA3 HA32 no N 20 . 50011 PIA 21 . DOUB C3 O3 no N 21 . 50011 PIA 22 . SING C3 O31 no N 22 . 50011 PIA 23 . SING CB2 CG2 no N 23 . 50011 PIA 24 . SING CB2 HB2 no N 24 . 50011 PIA 25 . DOUB CG2 CD1 yes N 25 . 50011 PIA 26 . SING CG2 CD2 yes N 26 . 50011 PIA 27 . SING CD1 CE1 yes N 27 . 50011 PIA 28 . SING CD1 HD1 no N 28 . 50011 PIA 29 . DOUB CD2 CE2 yes N 29 . 50011 PIA 30 . SING CD2 HD2 no N 30 . 50011 PIA 31 . DOUB CE1 CZ yes N 31 . 50011 PIA 32 . SING CE1 HE1 no N 32 . 50011 PIA 33 . SING CE2 CZ yes N 33 . 50011 PIA 34 . SING CE2 HE2 no N 34 . 50011 PIA 35 . SING CZ OH no N 35 . 50011 PIA 36 . SING OH HH no N 36 . 50011 PIA 37 . SING O31 HO' no N 37 . 50011 PIA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50011 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '50mM HEPES, 100mM NaCl' _Sample.Aggregate_sample_number 1 _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 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 200 . . uM 20 . . . 50011 1 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 50011 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 50011 1 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 50011 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details '50mM HEPES, 100mM NaCl' 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 7.50 0.05 pH 50011 1 pressure 1 . atm 50011 1 temperature 313 . K 50011 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50011 _Software.ID 1 _Software.Type . _Software.Name software_1 _Software.Version 2.4.2 _Software.DOI . _Software.Details CcpNMR loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 50011 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50011 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 50011 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50011 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50011 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50011 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50011 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50011 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50011 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50011 1 6 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50011 1 7 '3D Laser-Driven EXSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50011 1 8 '2D AminoAcid_Edited 1H-13C SOFAST HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50011 1 9 '2D 1H-13C SOFAST HMQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50011 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50011 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'Values for reference found experimentally by measure the CS of water at given temperatures.' 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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0 na indirect 1 . . . . . 50011 1 H 1 DSS 'methyl protons' . . . . ppm 0 na indirect 1 . . . . . 50011 1 N 15 DSS nitrogen . . . . ppm 0 na indirect 1 . . . . . 50011 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50011 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 'Standard deviation of CS values extracted from different experiments, performed at different spectrometers' _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' . . . 50011 1 2 '2D 1H-13C HSQC' . . . 50011 1 3 '3D HNCO' . . . 50011 1 4 '3D HNCA' . . . 50011 1 5 '3D HN(CO)CA' . . . 50011 1 6 '3D HN(CO)CACB' . . . 50011 1 7 '3D Laser-Driven EXSY' . . . 50011 1 8 '2D AminoAcid_Edited 1H-13C SOFAST HMQC' . . . 50011 1 9 '2D 1H-13C SOFAST HMQC' . . . 50011 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 MET C C 13 175.849 0.000 . 1 . . . . . 1 MET C . 50011 1 2 . 1 . 1 7 7 MET CA C 13 55.735 0.000 . 1 . . . . . 1 MET CA . 50011 1 3 . 1 . 1 7 7 MET CB C 13 33.420 0.000 . 1 . . . . . 1 MET CB . 50011 1 4 . 1 . 1 8 8 VAL H H 1 8.326 0.021 . 1 . . . . . 2 VAL H . 50011 1 5 . 1 . 1 8 8 VAL HG11 H 1 0.880 0.000 . 2 . . . . . 2 VAL HG11 . 50011 1 6 . 1 . 1 8 8 VAL HG12 H 1 0.880 0.000 . 2 . . . . . 2 VAL HG12 . 50011 1 7 . 1 . 1 8 8 VAL HG13 H 1 0.880 0.000 . 2 . . . . . 2 VAL HG13 . 50011 1 8 . 1 . 1 8 8 VAL HG21 H 1 0.914 0.000 . 2 . . . . . 2 VAL HG21 . 50011 1 9 . 1 . 1 8 8 VAL HG22 H 1 0.914 0.000 . 2 . . . . . 2 VAL HG22 . 50011 1 10 . 1 . 1 8 8 VAL HG23 H 1 0.914 0.000 . 2 . . . . . 2 VAL HG23 . 50011 1 11 . 1 . 1 8 8 VAL C C 13 175.841 0.020 . 1 . . . . . 2 VAL C . 50011 1 12 . 1 . 1 8 8 VAL CA C 13 62.270 0.004 . 1 . . . . . 2 VAL CA . 50011 1 13 . 1 . 1 8 8 VAL CB C 13 32.992 0.000 . 1 . . . . . 2 VAL CB . 50011 1 14 . 1 . 1 8 8 VAL CG1 C 13 20.467 0.000 . 2 . . . . . 2 VAL CG1 . 50011 1 15 . 1 . 1 8 8 VAL CG2 C 13 21.043 0.000 . 2 . . . . . 2 VAL CG2 . 50011 1 16 . 1 . 1 8 8 VAL N N 15 121.146 0.152 . 1 . . . . . 2 VAL N . 50011 1 17 . 1 . 1 9 9 SER H H 1 8.229 0.005 . 1 . . . . . 3 SER H . 50011 1 18 . 1 . 1 9 9 SER C C 13 174.188 0.013 . 1 . . . . . 3 SER C . 50011 1 19 . 1 . 1 9 9 SER CA C 13 57.859 0.006 . 1 . . . . . 3 SER CA . 50011 1 20 . 1 . 1 9 9 SER CB C 13 64.653 0.000 . 1 . . . . . 3 SER CB . 50011 1 21 . 1 . 1 9 9 SER N N 15 118.621 0.161 . 1 . . . . . 3 SER N . 50011 1 22 . 1 . 1 10 10 LYS H H 1 8.473 0.014 . 1 . . . . . 4 LYS H . 50011 1 23 . 1 . 1 10 10 LYS C C 13 178.039 0.018 . 1 . . . . . 4 LYS C . 50011 1 24 . 1 . 1 10 10 LYS CA C 13 57.128 0.004 . 1 . . . . . 4 LYS CA . 50011 1 25 . 1 . 1 10 10 LYS CB C 13 33.501 0.000 . 1 . . . . . 4 LYS CB . 50011 1 26 . 1 . 1 10 10 LYS N N 15 122.778 0.093 . 1 . . . . . 4 LYS N . 50011 1 27 . 1 . 1 11 11 GLY H H 1 8.343 0.012 . 1 . . . . . 5 GLY H . 50011 1 28 . 1 . 1 11 11 GLY C C 13 175.898 0.002 . 1 . . . . . 5 GLY C . 50011 1 29 . 1 . 1 11 11 GLY CA C 13 47.220 0.050 . 1 . . . . . 5 GLY CA . 50011 1 30 . 1 . 1 11 11 GLY N N 15 108.903 0.075 . 1 . . . . . 5 GLY N . 50011 1 31 . 1 . 1 12 12 GLU H H 1 8.090 0.012 . 1 . . . . . 6 GLU H . 50011 1 32 . 1 . 1 12 12 GLU C C 13 179.119 0.000 . 1 . . . . . 6 GLU C . 50011 1 33 . 1 . 1 12 12 GLU CA C 13 59.695 0.000 . 1 . . . . . 6 GLU CA . 50011 1 34 . 1 . 1 12 12 GLU CB C 13 29.602 0.000 . 1 . . . . . 6 GLU CB . 50011 1 35 . 1 . 1 12 12 GLU N N 15 118.897 0.087 . 1 . . . . . 6 GLU N . 50011 1 36 . 1 . 1 13 13 GLU H H 1 8.001 0.009 . 1 . . . . . 7 GLU H . 50011 1 37 . 1 . 1 13 13 GLU C C 13 177.759 0.000 . 1 . . . . . 7 GLU C . 50011 1 38 . 1 . 1 13 13 GLU CA C 13 58.532 0.000 . 1 . . . . . 7 GLU CA . 50011 1 39 . 1 . 1 13 13 GLU CB C 13 29.567 0.000 . 1 . . . . . 7 GLU CB . 50011 1 40 . 1 . 1 13 13 GLU N N 15 118.511 0.156 . 1 . . . . . 7 GLU N . 50011 1 41 . 1 . 1 14 14 LEU H H 1 7.524 0.015 . 1 . . . . . 8 LEU H . 50011 1 42 . 1 . 1 14 14 LEU HD11 H 1 0.401 0.000 . 2 . . . . . 8 LEU HD11 . 50011 1 43 . 1 . 1 14 14 LEU HD12 H 1 0.401 0.000 . 2 . . . . . 8 LEU HD12 . 50011 1 44 . 1 . 1 14 14 LEU HD13 H 1 0.401 0.000 . 2 . . . . . 8 LEU HD13 . 50011 1 45 . 1 . 1 14 14 LEU HD21 H 1 0.457 0.000 . 2 . . . . . 8 LEU HD21 . 50011 1 46 . 1 . 1 14 14 LEU HD22 H 1 0.457 0.000 . 2 . . . . . 8 LEU HD22 . 50011 1 47 . 1 . 1 14 14 LEU HD23 H 1 0.457 0.000 . 2 . . . . . 8 LEU HD23 . 50011 1 48 . 1 . 1 14 14 LEU C C 13 177.317 0.006 . 1 . . . . . 8 LEU C . 50011 1 49 . 1 . 1 14 14 LEU CA C 13 55.940 0.002 . 1 . . . . . 8 LEU CA . 50011 1 50 . 1 . 1 14 14 LEU CB C 13 41.570 0.000 . 1 . . . . . 8 LEU CB . 50011 1 51 . 1 . 1 14 14 LEU CD1 C 13 25.931 0.000 . 2 . . . . . 8 LEU CD1 . 50011 1 52 . 1 . 1 14 14 LEU CD2 C 13 26.070 0.000 . 2 . . . . . 8 LEU CD2 . 50011 1 53 . 1 . 1 14 14 LEU N N 15 117.014 0.094 . 1 . . . . . 8 LEU N . 50011 1 54 . 1 . 1 15 15 PHE H H 1 7.605 0.008 . 1 . . . . . 9 PHE H . 50011 1 55 . 1 . 1 15 15 PHE C C 13 176.132 0.007 . 1 . . . . . 9 PHE C . 50011 1 56 . 1 . 1 15 15 PHE CA C 13 58.155 0.010 . 1 . . . . . 9 PHE CA . 50011 1 57 . 1 . 1 15 15 PHE CB C 13 39.807 0.000 . 1 . . . . . 9 PHE CB . 50011 1 58 . 1 . 1 15 15 PHE N N 15 113.339 0.145 . 1 . . . . . 9 PHE N . 50011 1 59 . 1 . 1 16 16 THR H H 1 7.380 0.007 . 1 . . . . . 10 THR H . 50011 1 60 . 1 . 1 16 16 THR HG21 H 1 1.353 0.000 . 1 . . . . . 10 THR HG21 . 50011 1 61 . 1 . 1 16 16 THR HG22 H 1 1.353 0.000 . 1 . . . . . 10 THR HG22 . 50011 1 62 . 1 . 1 16 16 THR HG23 H 1 1.353 0.000 . 1 . . . . . 10 THR HG23 . 50011 1 63 . 1 . 1 16 16 THR C C 13 174.335 0.011 . 1 . . . . . 10 THR C . 50011 1 64 . 1 . 1 16 16 THR CA C 13 64.316 0.009 . 1 . . . . . 10 THR CA . 50011 1 65 . 1 . 1 16 16 THR CB C 13 69.038 0.000 . 1 . . . . . 10 THR CB . 50011 1 66 . 1 . 1 16 16 THR CG2 C 13 22.269 0.000 . 1 . . . . . 10 THR CG2 . 50011 1 67 . 1 . 1 16 16 THR N N 15 113.236 0.132 . 1 . . . . . 10 THR N . 50011 1 68 . 1 . 1 17 17 GLY H H 1 8.277 0.012 . 1 . . . . . 11 GLY H . 50011 1 69 . 1 . 1 17 17 GLY C C 13 172.826 0.000 . 1 . . . . . 11 GLY C . 50011 1 70 . 1 . 1 17 17 GLY CA C 13 44.007 0.038 . 1 . . . . . 11 GLY CA . 50011 1 71 . 1 . 1 17 17 GLY N N 15 111.475 0.126 . 1 . . . . . 11 GLY N . 50011 1 72 . 1 . 1 18 18 VAL H H 1 8.280 0.012 . 1 . . . . . 12 VAL H . 50011 1 73 . 1 . 1 18 18 VAL HG11 H 1 0.837 0.000 . 2 . . . . . 12 VAL HG11 . 50011 1 74 . 1 . 1 18 18 VAL HG12 H 1 0.837 0.000 . 2 . . . . . 12 VAL HG12 . 50011 1 75 . 1 . 1 18 18 VAL HG13 H 1 0.837 0.000 . 2 . . . . . 12 VAL HG13 . 50011 1 76 . 1 . 1 18 18 VAL HG21 H 1 1.064 0.000 . 2 . . . . . 12 VAL HG21 . 50011 1 77 . 1 . 1 18 18 VAL HG22 H 1 1.064 0.000 . 2 . . . . . 12 VAL HG22 . 50011 1 78 . 1 . 1 18 18 VAL HG23 H 1 1.064 0.000 . 2 . . . . . 12 VAL HG23 . 50011 1 79 . 1 . 1 18 18 VAL C C 13 176.808 0.005 . 1 . . . . . 12 VAL C . 50011 1 80 . 1 . 1 18 18 VAL CA C 13 63.043 0.000 . 1 . . . . . 12 VAL CA . 50011 1 81 . 1 . 1 18 18 VAL CB C 13 31.847 0.000 . 1 . . . . . 12 VAL CB . 50011 1 82 . 1 . 1 18 18 VAL CG1 C 13 24.923 0.000 . 2 . . . . . 12 VAL CG1 . 50011 1 83 . 1 . 1 18 18 VAL CG2 C 13 20.626 0.000 . 2 . . . . . 12 VAL CG2 . 50011 1 84 . 1 . 1 18 18 VAL N N 15 121.567 0.127 . 1 . . . . . 12 VAL N . 50011 1 85 . 1 . 1 19 19 VAL H H 1 9.027 0.009 . 1 . . . . . 13 VAL H . 50011 1 86 . 1 . 1 19 19 VAL HG11 H 1 1.281 0.001 . 2 . . . . . 13 VAL HG11 . 50011 1 87 . 1 . 1 19 19 VAL HG12 H 1 1.281 0.001 . 2 . . . . . 13 VAL HG12 . 50011 1 88 . 1 . 1 19 19 VAL HG13 H 1 1.281 0.001 . 2 . . . . . 13 VAL HG13 . 50011 1 89 . 1 . 1 19 19 VAL HG21 H 1 1.433 0.000 . 2 . . . . . 13 VAL HG21 . 50011 1 90 . 1 . 1 19 19 VAL HG22 H 1 1.433 0.000 . 2 . . . . . 13 VAL HG22 . 50011 1 91 . 1 . 1 19 19 VAL HG23 H 1 1.433 0.000 . 2 . . . . . 13 VAL HG23 . 50011 1 92 . 1 . 1 19 19 VAL C C 13 173.779 0.000 . 1 . . . . . 13 VAL C . 50011 1 93 . 1 . 1 19 19 VAL CA C 13 59.215 0.000 . 1 . . . . . 13 VAL CA . 50011 1 94 . 1 . 1 19 19 VAL CG1 C 13 22.164 0.008 . 2 . . . . . 13 VAL CG1 . 50011 1 95 . 1 . 1 19 19 VAL CG2 C 13 21.975 0.000 . 2 . . . . . 13 VAL CG2 . 50011 1 96 . 1 . 1 19 19 VAL N N 15 131.557 0.078 . 1 . . . . . 13 VAL N . 50011 1 97 . 1 . 1 20 20 PRO C C 13 175.121 0.022 . 1 . . . . . 14 PRO C . 50011 1 98 . 1 . 1 20 20 PRO CA C 13 62.790 0.000 . 1 . . . . . 14 PRO CA . 50011 1 99 . 1 . 1 20 20 PRO CB C 13 32.346 0.000 . 1 . . . . . 14 PRO CB . 50011 1 100 . 1 . 1 21 21 ILE H H 1 8.084 0.008 . 1 . . . . . 15 ILE H . 50011 1 101 . 1 . 1 21 21 ILE HG21 H 1 0.786 0.005 . 1 . . . . . 15 ILE HG21 . 50011 1 102 . 1 . 1 21 21 ILE HG22 H 1 0.786 0.005 . 1 . . . . . 15 ILE HG22 . 50011 1 103 . 1 . 1 21 21 ILE HG23 H 1 0.786 0.005 . 1 . . . . . 15 ILE HG23 . 50011 1 104 . 1 . 1 21 21 ILE HD11 H 1 0.093 0.000 . 1 . . . . . 15 ILE HD11 . 50011 1 105 . 1 . 1 21 21 ILE HD12 H 1 0.093 0.000 . 1 . . . . . 15 ILE HD12 . 50011 1 106 . 1 . 1 21 21 ILE HD13 H 1 0.093 0.000 . 1 . . . . . 15 ILE HD13 . 50011 1 107 . 1 . 1 21 21 ILE C C 13 175.853 0.011 . 1 . . . . . 15 ILE C . 50011 1 108 . 1 . 1 21 21 ILE CA C 13 59.344 0.027 . 1 . . . . . 15 ILE CA . 50011 1 109 . 1 . 1 21 21 ILE CB C 13 42.509 0.000 . 1 . . . . . 15 ILE CB . 50011 1 110 . 1 . 1 21 21 ILE CG2 C 13 18.379 0.073 . 1 . . . . . 15 ILE CG2 . 50011 1 111 . 1 . 1 21 21 ILE CD1 C 13 15.704 0.000 . 1 . . . . . 15 ILE CD1 . 50011 1 112 . 1 . 1 21 21 ILE N N 15 118.901 0.091 . 1 . . . . . 15 ILE N . 50011 1 113 . 1 . 1 22 22 LEU H H 1 8.799 0.007 . 1 . . . . . 16 LEU H . 50011 1 114 . 1 . 1 22 22 LEU HD11 H 1 1.111 0.000 . 1 . . . . . 16 LEU HD11 . 50011 1 115 . 1 . 1 22 22 LEU HD12 H 1 1.111 0.000 . 1 . . . . . 16 LEU HD12 . 50011 1 116 . 1 . 1 22 22 LEU HD13 H 1 1.111 0.000 . 1 . . . . . 16 LEU HD13 . 50011 1 117 . 1 . 1 22 22 LEU C C 13 174.557 0.000 . 1 . . . . . 16 LEU C . 50011 1 118 . 1 . 1 22 22 LEU CA C 13 53.924 0.019 . 1 . . . . . 16 LEU CA . 50011 1 119 . 1 . 1 22 22 LEU CB C 13 46.546 0.000 . 1 . . . . . 16 LEU CB . 50011 1 120 . 1 . 1 22 22 LEU CD1 C 13 23.117 0.000 . 1 . . . . . 16 LEU CD1 . 50011 1 121 . 1 . 1 22 22 LEU N N 15 129.623 0.084 . 1 . . . . . 16 LEU N . 50011 1 122 . 1 . 1 23 23 VAL H H 1 9.123 0.007 . 1 . . . . . 17 VAL H . 50011 1 123 . 1 . 1 23 23 VAL HG11 H 1 1.189 0.000 . 2 . . . . . 17 VAL HG11 . 50011 1 124 . 1 . 1 23 23 VAL HG12 H 1 1.189 0.000 . 2 . . . . . 17 VAL HG12 . 50011 1 125 . 1 . 1 23 23 VAL HG13 H 1 1.189 0.000 . 2 . . . . . 17 VAL HG13 . 50011 1 126 . 1 . 1 23 23 VAL HG21 H 1 1.286 0.000 . 2 . . . . . 17 VAL HG21 . 50011 1 127 . 1 . 1 23 23 VAL HG22 H 1 1.286 0.000 . 2 . . . . . 17 VAL HG22 . 50011 1 128 . 1 . 1 23 23 VAL HG23 H 1 1.286 0.000 . 2 . . . . . 17 VAL HG23 . 50011 1 129 . 1 . 1 23 23 VAL C C 13 175.038 0.007 . 1 . . . . . 17 VAL C . 50011 1 130 . 1 . 1 23 23 VAL CA C 13 60.190 0.001 . 1 . . . . . 17 VAL CA . 50011 1 131 . 1 . 1 23 23 VAL CB C 13 35.636 0.000 . 1 . . . . . 17 VAL CB . 50011 1 132 . 1 . 1 23 23 VAL CG1 C 13 21.933 0.000 . 2 . . . . . 17 VAL CG1 . 50011 1 133 . 1 . 1 23 23 VAL CG2 C 13 22.950 0.000 . 2 . . . . . 17 VAL CG2 . 50011 1 134 . 1 . 1 23 23 VAL N N 15 124.011 0.120 . 1 . . . . . 17 VAL N . 50011 1 135 . 1 . 1 24 24 GLU H H 1 8.870 0.007 . 1 . . . . . 18 GLU H . 50011 1 136 . 1 . 1 24 24 GLU C C 13 173.568 0.002 . 1 . . . . . 18 GLU C . 50011 1 137 . 1 . 1 24 24 GLU CA C 13 55.713 0.007 . 1 . . . . . 18 GLU CA . 50011 1 138 . 1 . 1 24 24 GLU CB C 13 34.001 0.000 . 1 . . . . . 18 GLU CB . 50011 1 139 . 1 . 1 24 24 GLU N N 15 125.490 0.070 . 1 . . . . . 18 GLU N . 50011 1 140 . 1 . 1 25 25 LEU H H 1 8.966 0.008 . 1 . . . . . 19 LEU H . 50011 1 141 . 1 . 1 25 25 LEU HD11 H 1 0.678 0.000 . 2 . . . . . 19 LEU HD11 . 50011 1 142 . 1 . 1 25 25 LEU HD12 H 1 0.678 0.000 . 2 . . . . . 19 LEU HD12 . 50011 1 143 . 1 . 1 25 25 LEU HD13 H 1 0.678 0.000 . 2 . . . . . 19 LEU HD13 . 50011 1 144 . 1 . 1 25 25 LEU HD21 H 1 0.524 0.000 . 2 . . . . . 19 LEU HD21 . 50011 1 145 . 1 . 1 25 25 LEU HD22 H 1 0.524 0.000 . 2 . . . . . 19 LEU HD22 . 50011 1 146 . 1 . 1 25 25 LEU HD23 H 1 0.524 0.000 . 2 . . . . . 19 LEU HD23 . 50011 1 147 . 1 . 1 25 25 LEU C C 13 173.899 0.003 . 1 . . . . . 19 LEU C . 50011 1 148 . 1 . 1 25 25 LEU CA C 13 54.037 0.007 . 1 . . . . . 19 LEU CA . 50011 1 149 . 1 . 1 25 25 LEU CB C 13 45.487 0.000 . 1 . . . . . 19 LEU CB . 50011 1 150 . 1 . 1 25 25 LEU CD1 C 13 28.101 0.000 . 2 . . . . . 19 LEU CD1 . 50011 1 151 . 1 . 1 25 25 LEU CD2 C 13 26.850 0.000 . 2 . . . . . 19 LEU CD2 . 50011 1 152 . 1 . 1 25 25 LEU N N 15 124.962 0.088 . 1 . . . . . 19 LEU N . 50011 1 153 . 1 . 1 26 26 ASP H H 1 8.206 0.006 . 1 . . . . . 20 ASP H . 50011 1 154 . 1 . 1 26 26 ASP C C 13 174.469 0.006 . 1 . . . . . 20 ASP C . 50011 1 155 . 1 . 1 26 26 ASP CA C 13 54.089 0.011 . 1 . . . . . 20 ASP CA . 50011 1 156 . 1 . 1 26 26 ASP CB C 13 43.308 0.000 . 1 . . . . . 20 ASP CB . 50011 1 157 . 1 . 1 26 26 ASP N N 15 128.396 0.089 . 1 . . . . . 20 ASP N . 50011 1 158 . 1 . 1 27 27 GLY H H 1 8.393 0.009 . 1 . . . . . 21 GLY H . 50011 1 159 . 1 . 1 27 27 GLY C C 13 172.218 0.010 . 1 . . . . . 21 GLY C . 50011 1 160 . 1 . 1 27 27 GLY CA C 13 44.255 0.033 . 1 . . . . . 21 GLY CA . 50011 1 161 . 1 . 1 27 27 GLY N N 15 110.544 0.080 . 1 . . . . . 21 GLY N . 50011 1 162 . 1 . 1 28 28 ASP H H 1 7.179 0.006 . 1 . . . . . 22 ASP H . 50011 1 163 . 1 . 1 28 28 ASP C C 13 176.286 0.008 . 1 . . . . . 22 ASP C . 50011 1 164 . 1 . 1 28 28 ASP CA C 13 53.595 0.003 . 1 . . . . . 22 ASP CA . 50011 1 165 . 1 . 1 28 28 ASP CB C 13 43.780 0.000 . 1 . . . . . 22 ASP CB . 50011 1 166 . 1 . 1 28 28 ASP N N 15 119.929 0.148 . 1 . . . . . 22 ASP N . 50011 1 167 . 1 . 1 29 29 VAL H H 1 8.643 0.010 . 1 . . . . . 23 VAL H . 50011 1 168 . 1 . 1 29 29 VAL HG11 H 1 0.753 0.013 . 2 . . . . . 23 VAL HG11 . 50011 1 169 . 1 . 1 29 29 VAL HG12 H 1 0.753 0.013 . 2 . . . . . 23 VAL HG12 . 50011 1 170 . 1 . 1 29 29 VAL HG13 H 1 0.753 0.013 . 2 . . . . . 23 VAL HG13 . 50011 1 171 . 1 . 1 29 29 VAL HG21 H 1 0.592 0.000 . 2 . . . . . 23 VAL HG21 . 50011 1 172 . 1 . 1 29 29 VAL HG22 H 1 0.592 0.000 . 2 . . . . . 23 VAL HG22 . 50011 1 173 . 1 . 1 29 29 VAL HG23 H 1 0.592 0.000 . 2 . . . . . 23 VAL HG23 . 50011 1 174 . 1 . 1 29 29 VAL C C 13 174.985 0.008 . 1 . . . . . 23 VAL C . 50011 1 175 . 1 . 1 29 29 VAL CA C 13 60.616 0.000 . 1 . . . . . 23 VAL CA . 50011 1 176 . 1 . 1 29 29 VAL CB C 13 34.513 0.000 . 1 . . . . . 23 VAL CB . 50011 1 177 . 1 . 1 29 29 VAL CG1 C 13 22.339 0.070 . 2 . . . . . 23 VAL CG1 . 50011 1 178 . 1 . 1 29 29 VAL CG2 C 13 21.052 0.000 . 2 . . . . . 23 VAL CG2 . 50011 1 179 . 1 . 1 29 29 VAL N N 15 123.050 0.177 . 1 . . . . . 23 VAL N . 50011 1 180 . 1 . 1 30 30 ASN H H 1 8.997 0.012 . 1 . . . . . 24 ASN H . 50011 1 181 . 1 . 1 30 30 ASN C C 13 174.050 0.009 . 1 . . . . . 24 ASN C . 50011 1 182 . 1 . 1 30 30 ASN CA C 13 54.541 0.013 . 1 . . . . . 24 ASN CA . 50011 1 183 . 1 . 1 30 30 ASN CB C 13 37.305 0.000 . 1 . . . . . 24 ASN CB . 50011 1 184 . 1 . 1 30 30 ASN N N 15 126.849 0.080 . 1 . . . . . 24 ASN N . 50011 1 185 . 1 . 1 31 31 GLY H H 1 8.235 0.006 . 1 . . . . . 25 GLY H . 50011 1 186 . 1 . 1 31 31 GLY C C 13 174.553 0.015 . 1 . . . . . 25 GLY C . 50011 1 187 . 1 . 1 31 31 GLY CA C 13 45.915 0.034 . 1 . . . . . 25 GLY CA . 50011 1 188 . 1 . 1 31 31 GLY N N 15 104.504 0.135 . 1 . . . . . 25 GLY N . 50011 1 189 . 1 . 1 32 32 HIS H H 1 8.114 0.010 . 1 . . . . . 26 HIS H . 50011 1 190 . 1 . 1 32 32 HIS C C 13 175.059 0.002 . 1 . . . . . 26 HIS C . 50011 1 191 . 1 . 1 32 32 HIS CA C 13 55.422 0.005 . 1 . . . . . 26 HIS CA . 50011 1 192 . 1 . 1 32 32 HIS CB C 13 29.539 0.000 . 1 . . . . . 26 HIS CB . 50011 1 193 . 1 . 1 32 32 HIS N N 15 121.348 0.095 . 1 . . . . . 26 HIS N . 50011 1 194 . 1 . 1 33 33 LYS H H 1 8.611 0.012 . 1 . . . . . 27 LYS H . 50011 1 195 . 1 . 1 33 33 LYS C C 13 177.127 0.021 . 1 . . . . . 27 LYS C . 50011 1 196 . 1 . 1 33 33 LYS CA C 13 55.916 0.005 . 1 . . . . . 27 LYS CA . 50011 1 197 . 1 . 1 33 33 LYS CB C 13 33.499 0.000 . 1 . . . . . 27 LYS CB . 50011 1 198 . 1 . 1 33 33 LYS N N 15 126.302 0.129 . 1 . . . . . 27 LYS N . 50011 1 199 . 1 . 1 34 34 PHE H H 1 8.461 0.006 . 1 . . . . . 28 PHE H . 50011 1 200 . 1 . 1 34 34 PHE C C 13 172.577 0.008 . 1 . . . . . 28 PHE C . 50011 1 201 . 1 . 1 34 34 PHE CA C 13 55.946 0.000 . 1 . . . . . 28 PHE CA . 50011 1 202 . 1 . 1 34 34 PHE CB C 13 41.819 0.000 . 1 . . . . . 28 PHE CB . 50011 1 203 . 1 . 1 34 34 PHE N N 15 118.542 0.123 . 1 . . . . . 28 PHE N . 50011 1 204 . 1 . 1 35 35 SER H H 1 7.790 0.008 . 1 . . . . . 29 SER H . 50011 1 205 . 1 . 1 35 35 SER C C 13 173.248 0.008 . 1 . . . . . 29 SER C . 50011 1 206 . 1 . 1 35 35 SER CA C 13 57.680 0.001 . 1 . . . . . 29 SER CA . 50011 1 207 . 1 . 1 35 35 SER CB C 13 66.239 0.000 . 1 . . . . . 29 SER CB . 50011 1 208 . 1 . 1 35 35 SER N N 15 114.366 0.096 . 1 . . . . . 29 SER N . 50011 1 209 . 1 . 1 36 36 VAL H H 1 9.163 0.009 . 1 . . . . . 30 VAL H . 50011 1 210 . 1 . 1 36 36 VAL HG11 H 1 1.306 0.000 . 2 . . . . . 30 VAL HG11 . 50011 1 211 . 1 . 1 36 36 VAL HG12 H 1 1.306 0.000 . 2 . . . . . 30 VAL HG12 . 50011 1 212 . 1 . 1 36 36 VAL HG13 H 1 1.306 0.000 . 2 . . . . . 30 VAL HG13 . 50011 1 213 . 1 . 1 36 36 VAL HG21 H 1 1.028 0.000 . 2 . . . . . 30 VAL HG21 . 50011 1 214 . 1 . 1 36 36 VAL HG22 H 1 1.028 0.000 . 2 . . . . . 30 VAL HG22 . 50011 1 215 . 1 . 1 36 36 VAL HG23 H 1 1.028 0.000 . 2 . . . . . 30 VAL HG23 . 50011 1 216 . 1 . 1 36 36 VAL C C 13 174.467 0.001 . 1 . . . . . 30 VAL C . 50011 1 217 . 1 . 1 36 36 VAL CA C 13 60.229 0.002 . 1 . . . . . 30 VAL CA . 50011 1 218 . 1 . 1 36 36 VAL CB C 13 37.320 0.000 . 1 . . . . . 30 VAL CB . 50011 1 219 . 1 . 1 36 36 VAL CG1 C 13 22.800 0.000 . 2 . . . . . 30 VAL CG1 . 50011 1 220 . 1 . 1 36 36 VAL CG2 C 13 22.670 0.000 . 2 . . . . . 30 VAL CG2 . 50011 1 221 . 1 . 1 36 36 VAL N N 15 122.465 0.117 . 1 . . . . . 30 VAL N . 50011 1 222 . 1 . 1 37 37 ARG H H 1 9.124 0.008 . 1 . . . . . 31 ARG H . 50011 1 223 . 1 . 1 37 37 ARG C C 13 175.868 0.003 . 1 . . . . . 31 ARG C . 50011 1 224 . 1 . 1 37 37 ARG CA C 13 54.355 0.004 . 1 . . . . . 31 ARG CA . 50011 1 225 . 1 . 1 37 37 ARG CB C 13 33.993 0.000 . 1 . . . . . 31 ARG CB . 50011 1 226 . 1 . 1 37 37 ARG N N 15 128.650 0.061 . 1 . . . . . 31 ARG N . 50011 1 227 . 1 . 1 38 38 GLY H H 1 10.162 0.011 . 1 . . . . . 32 GLY H . 50011 1 228 . 1 . 1 38 38 GLY C C 13 170.978 0.005 . 1 . . . . . 32 GLY C . 50011 1 229 . 1 . 1 38 38 GLY CA C 13 45.611 0.047 . 1 . . . . . 32 GLY CA . 50011 1 230 . 1 . 1 38 38 GLY N N 15 113.686 0.060 . 1 . . . . . 32 GLY N . 50011 1 231 . 1 . 1 39 39 GLU H H 1 7.909 0.006 . 1 . . . . . 33 GLU H . 50011 1 232 . 1 . 1 39 39 GLU C C 13 175.969 0.013 . 1 . . . . . 33 GLU C . 50011 1 233 . 1 . 1 39 39 GLU CA C 13 54.405 0.004 . 1 . . . . . 33 GLU CA . 50011 1 234 . 1 . 1 39 39 GLU CB C 13 34.254 0.000 . 1 . . . . . 33 GLU CB . 50011 1 235 . 1 . 1 39 39 GLU N N 15 117.496 0.137 . 1 . . . . . 33 GLU N . 50011 1 236 . 1 . 1 40 40 GLY H H 1 8.000 0.005 . 1 . . . . . 34 GLY H . 50011 1 237 . 1 . 1 40 40 GLY C C 13 172.367 0.005 . 1 . . . . . 34 GLY C . 50011 1 238 . 1 . 1 40 40 GLY CA C 13 46.312 0.004 . 1 . . . . . 34 GLY CA . 50011 1 239 . 1 . 1 40 40 GLY N N 15 110.172 0.142 . 1 . . . . . 34 GLY N . 50011 1 240 . 1 . 1 41 41 GLU H H 1 8.684 0.008 . 1 . . . . . 35 GLU H . 50011 1 241 . 1 . 1 41 41 GLU C C 13 174.244 0.001 . 1 . . . . . 35 GLU C . 50011 1 242 . 1 . 1 41 41 GLU CA C 13 55.220 0.004 . 1 . . . . . 35 GLU CA . 50011 1 243 . 1 . 1 41 41 GLU CB C 13 33.468 0.000 . 1 . . . . . 35 GLU CB . 50011 1 244 . 1 . 1 41 41 GLU N N 15 121.512 0.092 . 1 . . . . . 35 GLU N . 50011 1 245 . 1 . 1 42 42 GLY H H 1 9.086 0.010 . 1 . . . . . 36 GLY H . 50011 1 246 . 1 . 1 42 42 GLY C C 13 171.262 0.014 . 1 . . . . . 36 GLY C . 50011 1 247 . 1 . 1 42 42 GLY CA C 13 44.250 0.037 . 1 . . . . . 36 GLY CA . 50011 1 248 . 1 . 1 42 42 GLY N N 15 108.665 0.152 . 1 . . . . . 36 GLY N . 50011 1 249 . 1 . 1 43 43 ASP H H 1 9.088 0.009 . 1 . . . . . 37 ASP H . 50011 1 250 . 1 . 1 43 43 ASP C C 13 176.801 0.000 . 1 . . . . . 37 ASP C . 50011 1 251 . 1 . 1 43 43 ASP CA C 13 51.714 0.000 . 1 . . . . . 37 ASP CA . 50011 1 252 . 1 . 1 43 43 ASP N N 15 124.508 0.057 . 1 . . . . . 37 ASP N . 50011 1 253 . 1 . 1 44 44 ALA H H 1 10.655 0.000 . 1 . . . . . 38 ALA H . 50011 1 254 . 1 . 1 44 44 ALA HB1 H 1 1.771 0.000 . 1 . . . . . 38 ALA HB1 . 50011 1 255 . 1 . 1 44 44 ALA HB2 H 1 1.771 0.000 . 1 . . . . . 38 ALA HB2 . 50011 1 256 . 1 . 1 44 44 ALA HB3 H 1 1.771 0.000 . 1 . . . . . 38 ALA HB3 . 50011 1 257 . 1 . 1 44 44 ALA C C 13 179.855 0.000 . 1 . . . . . 38 ALA C . 50011 1 258 . 1 . 1 44 44 ALA CA C 13 54.588 0.000 . 1 . . . . . 38 ALA CA . 50011 1 259 . 1 . 1 44 44 ALA CB C 13 20.365 0.000 . 1 . . . . . 38 ALA CB . 50011 1 260 . 1 . 1 44 44 ALA N N 15 128.653 0.000 . 1 . . . . . 38 ALA N . 50011 1 261 . 1 . 1 45 45 THR H H 1 9.045 0.011 . 1 . . . . . 39 THR H . 50011 1 262 . 1 . 1 45 45 THR HG21 H 1 1.316 0.000 . 1 . . . . . 39 THR HG21 . 50011 1 263 . 1 . 1 45 45 THR HG22 H 1 1.316 0.000 . 1 . . . . . 39 THR HG22 . 50011 1 264 . 1 . 1 45 45 THR HG23 H 1 1.316 0.000 . 1 . . . . . 39 THR HG23 . 50011 1 265 . 1 . 1 45 45 THR C C 13 175.273 0.010 . 1 . . . . . 39 THR C . 50011 1 266 . 1 . 1 45 45 THR CA C 13 66.779 0.016 . 1 . . . . . 39 THR CA . 50011 1 267 . 1 . 1 45 45 THR CB C 13 68.507 0.000 . 1 . . . . . 39 THR CB . 50011 1 268 . 1 . 1 45 45 THR CG2 C 13 21.421 0.000 . 1 . . . . . 39 THR CG2 . 50011 1 269 . 1 . 1 45 45 THR N N 15 115.349 0.071 . 1 . . . . . 39 THR N . 50011 1 270 . 1 . 1 46 46 ASN H H 1 7.102 0.005 . 1 . . . . . 40 ASN H . 50011 1 271 . 1 . 1 46 46 ASN C C 13 174.969 0.007 . 1 . . . . . 40 ASN C . 50011 1 272 . 1 . 1 46 46 ASN CA C 13 53.161 0.002 . 1 . . . . . 40 ASN CA . 50011 1 273 . 1 . 1 46 46 ASN CB C 13 40.748 0.000 . 1 . . . . . 40 ASN CB . 50011 1 274 . 1 . 1 46 46 ASN N N 15 114.881 0.092 . 1 . . . . . 40 ASN N . 50011 1 275 . 1 . 1 47 47 GLY H H 1 8.190 0.007 . 1 . . . . . 41 GLY H . 50011 1 276 . 1 . 1 47 47 GLY C C 13 173.750 0.008 . 1 . . . . . 41 GLY C . 50011 1 277 . 1 . 1 47 47 GLY CA C 13 47.727 0.042 . 1 . . . . . 41 GLY CA . 50011 1 278 . 1 . 1 47 47 GLY N N 15 112.484 0.074 . 1 . . . . . 41 GLY N . 50011 1 279 . 1 . 1 48 48 LYS H H 1 7.850 0.006 . 1 . . . . . 42 LYS H . 50011 1 280 . 1 . 1 48 48 LYS C C 13 174.617 0.041 . 1 . . . . . 42 LYS C . 50011 1 281 . 1 . 1 48 48 LYS CA C 13 55.068 0.000 . 1 . . . . . 42 LYS CA . 50011 1 282 . 1 . 1 48 48 LYS CB C 13 37.330 0.000 . 1 . . . . . 42 LYS CB . 50011 1 283 . 1 . 1 48 48 LYS N N 15 118.202 0.184 . 1 . . . . . 42 LYS N . 50011 1 284 . 1 . 1 49 49 LEU H H 1 8.661 0.008 . 1 . . . . . 43 LEU H . 50011 1 285 . 1 . 1 49 49 LEU HD11 H 1 0.594 0.000 . 2 . . . . . 43 LEU HD11 . 50011 1 286 . 1 . 1 49 49 LEU HD12 H 1 0.594 0.000 . 2 . . . . . 43 LEU HD12 . 50011 1 287 . 1 . 1 49 49 LEU HD13 H 1 0.594 0.000 . 2 . . . . . 43 LEU HD13 . 50011 1 288 . 1 . 1 49 49 LEU HD21 H 1 0.659 0.000 . 2 . . . . . 43 LEU HD21 . 50011 1 289 . 1 . 1 49 49 LEU HD22 H 1 0.659 0.000 . 2 . . . . . 43 LEU HD22 . 50011 1 290 . 1 . 1 49 49 LEU HD23 H 1 0.659 0.000 . 2 . . . . . 43 LEU HD23 . 50011 1 291 . 1 . 1 49 49 LEU C C 13 174.690 0.000 . 1 . . . . . 43 LEU C . 50011 1 292 . 1 . 1 49 49 LEU CA C 13 54.600 0.008 . 1 . . . . . 43 LEU CA . 50011 1 293 . 1 . 1 49 49 LEU CB C 13 45.525 0.000 . 1 . . . . . 43 LEU CB . 50011 1 294 . 1 . 1 49 49 LEU CD1 C 13 25.679 0.000 . 2 . . . . . 43 LEU CD1 . 50011 1 295 . 1 . 1 49 49 LEU CD2 C 13 26.008 0.000 . 2 . . . . . 43 LEU CD2 . 50011 1 296 . 1 . 1 49 49 LEU N N 15 122.650 0.092 . 1 . . . . . 43 LEU N . 50011 1 297 . 1 . 1 50 50 THR H H 1 8.156 0.006 . 1 . . . . . 44 THR H . 50011 1 298 . 1 . 1 50 50 THR HG21 H 1 1.122 0.000 . 1 . . . . . 44 THR HG21 . 50011 1 299 . 1 . 1 50 50 THR HG22 H 1 1.122 0.000 . 1 . . . . . 44 THR HG22 . 50011 1 300 . 1 . 1 50 50 THR HG23 H 1 1.122 0.000 . 1 . . . . . 44 THR HG23 . 50011 1 301 . 1 . 1 50 50 THR C C 13 173.749 0.009 . 1 . . . . . 44 THR C . 50011 1 302 . 1 . 1 50 50 THR CA C 13 60.394 0.004 . 1 . . . . . 44 THR CA . 50011 1 303 . 1 . 1 50 50 THR CB C 13 70.663 0.000 . 1 . . . . . 44 THR CB . 50011 1 304 . 1 . 1 50 50 THR CG2 C 13 21.325 0.000 . 1 . . . . . 44 THR CG2 . 50011 1 305 . 1 . 1 50 50 THR N N 15 115.770 0.181 . 1 . . . . . 44 THR N . 50011 1 306 . 1 . 1 51 51 LEU H H 1 8.859 0.009 . 1 . . . . . 45 LEU H . 50011 1 307 . 1 . 1 51 51 LEU HD11 H 1 0.559 0.000 . 2 . . . . . 45 LEU HD11 . 50011 1 308 . 1 . 1 51 51 LEU HD12 H 1 0.559 0.000 . 2 . . . . . 45 LEU HD12 . 50011 1 309 . 1 . 1 51 51 LEU HD13 H 1 0.559 0.000 . 2 . . . . . 45 LEU HD13 . 50011 1 310 . 1 . 1 51 51 LEU HD21 H 1 0.770 0.000 . 2 . . . . . 45 LEU HD21 . 50011 1 311 . 1 . 1 51 51 LEU HD22 H 1 0.770 0.000 . 2 . . . . . 45 LEU HD22 . 50011 1 312 . 1 . 1 51 51 LEU HD23 H 1 0.770 0.000 . 2 . . . . . 45 LEU HD23 . 50011 1 313 . 1 . 1 51 51 LEU C C 13 173.651 0.008 . 1 . . . . . 45 LEU C . 50011 1 314 . 1 . 1 51 51 LEU CA C 13 54.072 0.004 . 1 . . . . . 45 LEU CA . 50011 1 315 . 1 . 1 51 51 LEU CB C 13 50.460 0.000 . 1 . . . . . 45 LEU CB . 50011 1 316 . 1 . 1 51 51 LEU CD1 C 13 23.352 0.000 . 2 . . . . . 45 LEU CD1 . 50011 1 317 . 1 . 1 51 51 LEU CD2 C 13 27.668 0.000 . 2 . . . . . 45 LEU CD2 . 50011 1 318 . 1 . 1 51 51 LEU N N 15 125.029 0.070 . 1 . . . . . 45 LEU N . 50011 1 319 . 1 . 1 52 52 LYS H H 1 7.810 0.006 . 1 . . . . . 46 LYS H . 50011 1 320 . 1 . 1 52 52 LYS C C 13 174.890 0.016 . 1 . . . . . 46 LYS C . 50011 1 321 . 1 . 1 52 52 LYS CA C 13 55.245 0.006 . 1 . . . . . 46 LYS CA . 50011 1 322 . 1 . 1 52 52 LYS CB C 13 34.508 0.000 . 1 . . . . . 46 LYS CB . 50011 1 323 . 1 . 1 52 52 LYS N N 15 119.754 0.123 . 1 . . . . . 46 LYS N . 50011 1 324 . 1 . 1 53 53 PHE H H 1 9.178 0.008 . 1 . . . . . 47 PHE H . 50011 1 325 . 1 . 1 53 53 PHE C C 13 174.616 0.002 . 1 . . . . . 47 PHE C . 50011 1 326 . 1 . 1 53 53 PHE CA C 13 55.986 0.007 . 1 . . . . . 47 PHE CA . 50011 1 327 . 1 . 1 53 53 PHE CB C 13 43.389 0.000 . 1 . . . . . 47 PHE CB . 50011 1 328 . 1 . 1 53 53 PHE N N 15 124.534 0.161 . 1 . . . . . 47 PHE N . 50011 1 329 . 1 . 1 54 54 ILE H H 1 9.342 0.007 . 1 . . . . . 48 ILE H . 50011 1 330 . 1 . 1 54 54 ILE HG21 H 1 0.911 0.000 . 1 . . . . . 48 ILE HG21 . 50011 1 331 . 1 . 1 54 54 ILE HG22 H 1 0.911 0.000 . 1 . . . . . 48 ILE HG22 . 50011 1 332 . 1 . 1 54 54 ILE HG23 H 1 0.911 0.000 . 1 . . . . . 48 ILE HG23 . 50011 1 333 . 1 . 1 54 54 ILE HD11 H 1 0.641 0.000 . 1 . . . . . 48 ILE HD11 . 50011 1 334 . 1 . 1 54 54 ILE HD12 H 1 0.641 0.000 . 1 . . . . . 48 ILE HD12 . 50011 1 335 . 1 . 1 54 54 ILE HD13 H 1 0.641 0.000 . 1 . . . . . 48 ILE HD13 . 50011 1 336 . 1 . 1 54 54 ILE C C 13 176.326 0.010 . 1 . . . . . 48 ILE C . 50011 1 337 . 1 . 1 54 54 ILE CA C 13 59.243 0.001 . 1 . . . . . 48 ILE CA . 50011 1 338 . 1 . 1 54 54 ILE CB C 13 42.220 0.000 . 1 . . . . . 48 ILE CB . 50011 1 339 . 1 . 1 54 54 ILE CG2 C 13 18.003 0.000 . 1 . . . . . 48 ILE CG2 . 50011 1 340 . 1 . 1 54 54 ILE CD1 C 13 12.962 0.000 . 1 . . . . . 48 ILE CD1 . 50011 1 341 . 1 . 1 54 54 ILE N N 15 117.348 0.107 . 1 . . . . . 48 ILE N . 50011 1 342 . 1 . 1 55 55 CYS H H 1 8.931 0.016 . 1 . . . . . 49 CYS H . 50011 1 343 . 1 . 1 55 55 CYS C C 13 175.511 0.008 . 1 . . . . . 49 CYS C . 50011 1 344 . 1 . 1 55 55 CYS CA C 13 58.473 0.006 . 1 . . . . . 49 CYS CA . 50011 1 345 . 1 . 1 55 55 CYS CB C 13 27.469 0.000 . 1 . . . . . 49 CYS CB . 50011 1 346 . 1 . 1 55 55 CYS N N 15 125.159 0.144 . 1 . . . . . 49 CYS N . 50011 1 347 . 1 . 1 56 56 THR H H 1 8.458 0.007 . 1 . . . . . 50 THR H . 50011 1 348 . 1 . 1 56 56 THR HG21 H 1 1.329 0.000 . 1 . . . . . 50 THR HG21 . 50011 1 349 . 1 . 1 56 56 THR HG22 H 1 1.329 0.000 . 1 . . . . . 50 THR HG22 . 50011 1 350 . 1 . 1 56 56 THR HG23 H 1 1.329 0.000 . 1 . . . . . 50 THR HG23 . 50011 1 351 . 1 . 1 56 56 THR C C 13 176.083 0.019 . 1 . . . . . 50 THR C . 50011 1 352 . 1 . 1 56 56 THR CA C 13 63.688 0.005 . 1 . . . . . 50 THR CA . 50011 1 353 . 1 . 1 56 56 THR CB C 13 67.953 0.000 . 1 . . . . . 50 THR CB . 50011 1 354 . 1 . 1 56 56 THR CG2 C 13 23.103 0.000 . 1 . . . . . 50 THR CG2 . 50011 1 355 . 1 . 1 56 56 THR N N 15 120.966 0.123 . 1 . . . . . 50 THR N . 50011 1 356 . 1 . 1 57 57 THR H H 1 7.971 0.007 . 1 . . . . . 51 THR H . 50011 1 357 . 1 . 1 57 57 THR HG21 H 1 1.306 0.000 . 1 . . . . . 51 THR HG21 . 50011 1 358 . 1 . 1 57 57 THR HG22 H 1 1.306 0.000 . 1 . . . . . 51 THR HG22 . 50011 1 359 . 1 . 1 57 57 THR HG23 H 1 1.306 0.000 . 1 . . . . . 51 THR HG23 . 50011 1 360 . 1 . 1 57 57 THR C C 13 174.199 0.018 . 1 . . . . . 51 THR C . 50011 1 361 . 1 . 1 57 57 THR CA C 13 61.521 0.007 . 1 . . . . . 51 THR CA . 50011 1 362 . 1 . 1 57 57 THR CB C 13 69.199 0.000 . 1 . . . . . 51 THR CB . 50011 1 363 . 1 . 1 57 57 THR CG2 C 13 22.514 0.000 . 1 . . . . . 51 THR CG2 . 50011 1 364 . 1 . 1 57 57 THR N N 15 109.613 0.084 . 1 . . . . . 51 THR N . 50011 1 365 . 1 . 1 58 58 GLY H H 1 7.320 0.007 . 1 . . . . . 52 GLY H . 50011 1 366 . 1 . 1 58 58 GLY C C 13 172.451 0.010 . 1 . . . . . 52 GLY C . 50011 1 367 . 1 . 1 58 58 GLY CA C 13 45.444 0.015 . 1 . . . . . 52 GLY CA . 50011 1 368 . 1 . 1 58 58 GLY N N 15 110.230 0.109 . 1 . . . . . 52 GLY N . 50011 1 369 . 1 . 1 59 59 LYS H H 1 8.470 0.015 . 1 . . . . . 53 LYS H . 50011 1 370 . 1 . 1 59 59 LYS C C 13 177.519 0.000 . 1 . . . . . 53 LYS C . 50011 1 371 . 1 . 1 59 59 LYS CA C 13 55.446 0.010 . 1 . . . . . 53 LYS CA . 50011 1 372 . 1 . 1 59 59 LYS CB C 13 33.154 0.000 . 1 . . . . . 53 LYS CB . 50011 1 373 . 1 . 1 59 59 LYS N N 15 126.602 0.145 . 1 . . . . . 53 LYS N . 50011 1 374 . 1 . 1 60 60 LEU H H 1 9.512 0.009 . 1 . . . . . 54 LEU H . 50011 1 375 . 1 . 1 60 60 LEU C C 13 177.327 0.000 . 1 . . . . . 54 LEU C . 50011 1 376 . 1 . 1 60 60 LEU CA C 13 53.375 0.000 . 1 . . . . . 54 LEU CA . 50011 1 377 . 1 . 1 60 60 LEU N N 15 133.339 0.084 . 1 . . . . . 54 LEU N . 50011 1 378 . 1 . 1 62 62 VAL H H 1 6.071 0.000 . 1 . . . . . 56 VAL H . 50011 1 379 . 1 . 1 62 62 VAL HG11 H 1 0.219 0.000 . 2 . . . . . 56 VAL HG11 . 50011 1 380 . 1 . 1 62 62 VAL HG12 H 1 0.219 0.000 . 2 . . . . . 56 VAL HG12 . 50011 1 381 . 1 . 1 62 62 VAL HG13 H 1 0.219 0.000 . 2 . . . . . 56 VAL HG13 . 50011 1 382 . 1 . 1 62 62 VAL HG21 H 1 -0.177 0.002 . 2 . . . . . 56 VAL HG21 . 50011 1 383 . 1 . 1 62 62 VAL HG22 H 1 -0.177 0.002 . 2 . . . . . 56 VAL HG22 . 50011 1 384 . 1 . 1 62 62 VAL HG23 H 1 -0.177 0.002 . 2 . . . . . 56 VAL HG23 . 50011 1 385 . 1 . 1 62 62 VAL CG1 C 13 21.850 0.000 . 2 . . . . . 56 VAL CG1 . 50011 1 386 . 1 . 1 62 62 VAL CG2 C 13 15.696 0.066 . 2 . . . . . 56 VAL CG2 . 50011 1 387 . 1 . 1 62 62 VAL N N 15 106.515 0.000 . 1 . . . . . 56 VAL N . 50011 1 388 . 1 . 1 64 64 TRP HE1 H 1 10.250 0.006 . 1 . . . . . 58 TRP HE1 . 50011 1 389 . 1 . 1 64 64 TRP NE1 N 15 132.422 0.131 . 1 . . . . . 58 TRP NE1 . 50011 1 390 . 1 . 1 65 65 PRO C C 13 179.038 0.000 . 1 . . . . . 59 PRO C . 50011 1 391 . 1 . 1 65 65 PRO CA C 13 66.283 0.000 . 1 . . . . . 59 PRO CA . 50011 1 392 . 1 . 1 65 65 PRO CB C 13 32.404 0.000 . 1 . . . . . 59 PRO CB . 50011 1 393 . 1 . 1 66 66 THR H H 1 7.530 0.006 . 1 . . . . . 60 THR H . 50011 1 394 . 1 . 1 66 66 THR HG21 H 1 1.382 0.000 . 1 . . . . . 60 THR HG21 . 50011 1 395 . 1 . 1 66 66 THR HG22 H 1 1.382 0.000 . 1 . . . . . 60 THR HG22 . 50011 1 396 . 1 . 1 66 66 THR HG23 H 1 1.382 0.000 . 1 . . . . . 60 THR HG23 . 50011 1 397 . 1 . 1 66 66 THR C C 13 174.697 0.000 . 1 . . . . . 60 THR C . 50011 1 398 . 1 . 1 66 66 THR CA C 13 63.985 0.011 . 1 . . . . . 60 THR CA . 50011 1 399 . 1 . 1 66 66 THR CB C 13 69.055 0.000 . 1 . . . . . 60 THR CB . 50011 1 400 . 1 . 1 66 66 THR CG2 C 13 22.215 0.000 . 1 . . . . . 60 THR CG2 . 50011 1 401 . 1 . 1 66 66 THR N N 15 102.151 0.149 . 1 . . . . . 60 THR N . 50011 1 402 . 1 . 1 67 67 LEU H H 1 7.998 0.010 . 1 . . . . . 61 LEU H . 50011 1 403 . 1 . 1 67 67 LEU C C 13 176.908 0.000 . 1 . . . . . 61 LEU C . 50011 1 404 . 1 . 1 67 67 LEU CA C 13 54.092 0.000 . 1 . . . . . 61 LEU CA . 50011 1 405 . 1 . 1 67 67 LEU CB C 13 43.338 0.000 . 1 . . . . . 61 LEU CB . 50011 1 406 . 1 . 1 67 67 LEU N N 15 118.467 0.095 . 1 . . . . . 61 LEU N . 50011 1 407 . 1 . 1 68 68 VAL H H 1 6.929 0.006 . 1 . . . . . 62 VAL H . 50011 1 408 . 1 . 1 68 68 VAL HG11 H 1 -0.040 0.000 . 2 . . . . . 62 VAL HG11 . 50011 1 409 . 1 . 1 68 68 VAL HG12 H 1 -0.040 0.000 . 2 . . . . . 62 VAL HG12 . 50011 1 410 . 1 . 1 68 68 VAL HG13 H 1 -0.040 0.000 . 2 . . . . . 62 VAL HG13 . 50011 1 411 . 1 . 1 68 68 VAL HG21 H 1 0.777 0.000 . 2 . . . . . 62 VAL HG21 . 50011 1 412 . 1 . 1 68 68 VAL HG22 H 1 0.777 0.000 . 2 . . . . . 62 VAL HG22 . 50011 1 413 . 1 . 1 68 68 VAL HG23 H 1 0.777 0.000 . 2 . . . . . 62 VAL HG23 . 50011 1 414 . 1 . 1 68 68 VAL C C 13 176.109 0.004 . 1 . . . . . 62 VAL C . 50011 1 415 . 1 . 1 68 68 VAL CA C 13 68.794 0.008 . 1 . . . . . 62 VAL CA . 50011 1 416 . 1 . 1 68 68 VAL CB C 13 31.824 0.000 . 1 . . . . . 62 VAL CB . 50011 1 417 . 1 . 1 68 68 VAL CG1 C 13 19.353 0.000 . 2 . . . . . 62 VAL CG1 . 50011 1 418 . 1 . 1 68 68 VAL CG2 C 13 23.952 0.000 . 2 . . . . . 62 VAL CG2 . 50011 1 419 . 1 . 1 68 68 VAL N N 15 122.521 0.071 . 1 . . . . . 62 VAL N . 50011 1 420 . 1 . 1 69 69 THR H H 1 9.002 0.008 . 1 . . . . . 63 THR H . 50011 1 421 . 1 . 1 69 69 THR HG21 H 1 0.457 0.000 . 1 . . . . . 63 THR HG21 . 50011 1 422 . 1 . 1 69 69 THR HG22 H 1 0.457 0.000 . 1 . . . . . 63 THR HG22 . 50011 1 423 . 1 . 1 69 69 THR HG23 H 1 0.457 0.000 . 1 . . . . . 63 THR HG23 . 50011 1 424 . 1 . 1 69 69 THR C C 13 178.136 0.003 . 1 . . . . . 63 THR C . 50011 1 425 . 1 . 1 69 69 THR CA C 13 64.993 0.005 . 1 . . . . . 63 THR CA . 50011 1 426 . 1 . 1 69 69 THR CB C 13 68.102 0.000 . 1 . . . . . 63 THR CB . 50011 1 427 . 1 . 1 69 69 THR CG2 C 13 22.079 0.000 . 1 . . . . . 63 THR CG2 . 50011 1 428 . 1 . 1 69 69 THR N N 15 106.524 0.073 . 1 . . . . . 63 THR N . 50011 1 429 . 1 . 1 70 70 THR H H 1 7.628 0.008 . 1 . . . . . 64 THR H . 50011 1 430 . 1 . 1 70 70 THR HG21 H 1 1.102 0.000 . 1 . . . . . 64 THR HG21 . 50011 1 431 . 1 . 1 70 70 THR HG22 H 1 1.102 0.000 . 1 . . . . . 64 THR HG22 . 50011 1 432 . 1 . 1 70 70 THR HG23 H 1 1.102 0.000 . 1 . . . . . 64 THR HG23 . 50011 1 433 . 1 . 1 70 70 THR C C 13 174.602 0.010 . 1 . . . . . 64 THR C . 50011 1 434 . 1 . 1 70 70 THR CA C 13 67.141 0.013 . 1 . . . . . 64 THR CA . 50011 1 435 . 1 . 1 70 70 THR CB C 13 68.503 0.000 . 1 . . . . . 64 THR CB . 50011 1 436 . 1 . 1 70 70 THR CG2 C 13 22.878 0.000 . 1 . . . . . 64 THR CG2 . 50011 1 437 . 1 . 1 70 70 THR N N 15 120.902 0.105 . 1 . . . . . 64 THR N . 50011 1 438 . 1 . 1 71 71 LEU H H 1 8.170 0.008 . 1 . . . . . 65 LEU H . 50011 1 439 . 1 . 1 71 71 LEU HD11 H 1 0.590 0.000 . 1 . . . . . 65 LEU HD11 . 50011 1 440 . 1 . 1 71 71 LEU HD12 H 1 0.590 0.000 . 1 . . . . . 65 LEU HD12 . 50011 1 441 . 1 . 1 71 71 LEU HD13 H 1 0.590 0.000 . 1 . . . . . 65 LEU HD13 . 50011 1 442 . 1 . 1 71 71 LEU C C 13 176.016 0.005 . 1 . . . . . 65 LEU C . 50011 1 443 . 1 . 1 71 71 LEU CA C 13 56.877 0.002 . 1 . . . . . 65 LEU CA . 50011 1 444 . 1 . 1 71 71 LEU CB C 13 42.338 0.000 . 1 . . . . . 65 LEU CB . 50011 1 445 . 1 . 1 71 71 LEU CD1 C 13 23.306 0.000 . 1 . . . . . 65 LEU CD1 . 50011 1 446 . 1 . 1 71 71 LEU N N 15 118.464 0.076 . 1 . . . . . 65 LEU N . 50011 1 447 . 1 . 1 72 72 ALA H H 1 8.034 0.007 . 1 . . . . . 66 ALA H . 50011 1 448 . 1 . 1 72 72 ALA HB1 H 1 1.227 0.000 . 1 . . . . . 66 ALA HB1 . 50011 1 449 . 1 . 1 72 72 ALA HB2 H 1 1.227 0.000 . 1 . . . . . 66 ALA HB2 . 50011 1 450 . 1 . 1 72 72 ALA HB3 H 1 1.227 0.000 . 1 . . . . . 66 ALA HB3 . 50011 1 451 . 1 . 1 72 72 ALA C C 13 176.035 0.000 . 1 . . . . . 66 ALA C . 50011 1 452 . 1 . 1 72 72 ALA CA C 13 44.333 0.000 . 1 . . . . . 66 ALA CA . 50011 1 453 . 1 . 1 72 72 ALA CB C 13 18.971 0.000 . 1 . . . . . 66 ALA CB . 50011 1 454 . 1 . 1 72 72 ALA N N 15 116.204 0.079 . 1 . . . . . 66 ALA N . 50011 1 455 . 1 . 1 74 74 GLY C C 13 174.569 0.000 . 1 . . . . . 68 GLY C . 50011 1 456 . 1 . 1 74 74 GLY CA C 13 46.109 0.000 . 1 . . . . . 68 GLY CA . 50011 1 457 . 1 . 1 75 75 VAL H H 1 8.913 0.010 . 1 . . . . . 69 VAL H . 50011 1 458 . 1 . 1 75 75 VAL HG11 H 1 0.681 0.000 . 2 . . . . . 69 VAL HG11 . 50011 1 459 . 1 . 1 75 75 VAL HG12 H 1 0.681 0.000 . 2 . . . . . 69 VAL HG12 . 50011 1 460 . 1 . 1 75 75 VAL HG13 H 1 0.681 0.000 . 2 . . . . . 69 VAL HG13 . 50011 1 461 . 1 . 1 75 75 VAL HG21 H 1 0.813 0.000 . 2 . . . . . 69 VAL HG21 . 50011 1 462 . 1 . 1 75 75 VAL HG22 H 1 0.813 0.000 . 2 . . . . . 69 VAL HG22 . 50011 1 463 . 1 . 1 75 75 VAL HG23 H 1 0.813 0.000 . 2 . . . . . 69 VAL HG23 . 50011 1 464 . 1 . 1 75 75 VAL C C 13 174.866 0.021 . 1 . . . . . 69 VAL C . 50011 1 465 . 1 . 1 75 75 VAL CA C 13 59.497 0.011 . 1 . . . . . 69 VAL CA . 50011 1 466 . 1 . 1 75 75 VAL CB C 13 31.830 0.000 . 1 . . . . . 69 VAL CB . 50011 1 467 . 1 . 1 75 75 VAL CG1 C 13 23.140 0.000 . 2 . . . . . 69 VAL CG1 . 50011 1 468 . 1 . 1 75 75 VAL CG2 C 13 21.820 0.000 . 2 . . . . . 69 VAL CG2 . 50011 1 469 . 1 . 1 75 75 VAL N N 15 124.095 0.085 . 1 . . . . . 69 VAL N . 50011 1 470 . 1 . 1 76 76 LEU H H 1 7.732 0.008 . 1 . . . . . 70 LEU H . 50011 1 471 . 1 . 1 76 76 LEU HD11 H 1 0.243 0.000 . 1 . . . . . 70 LEU HD11 . 50011 1 472 . 1 . 1 76 76 LEU HD12 H 1 0.243 0.000 . 1 . . . . . 70 LEU HD12 . 50011 1 473 . 1 . 1 76 76 LEU HD13 H 1 0.243 0.000 . 1 . . . . . 70 LEU HD13 . 50011 1 474 . 1 . 1 76 76 LEU C C 13 176.213 0.005 . 1 . . . . . 70 LEU C . 50011 1 475 . 1 . 1 76 76 LEU CA C 13 56.441 0.016 . 1 . . . . . 70 LEU CA . 50011 1 476 . 1 . 1 76 76 LEU CB C 13 39.508 0.000 . 1 . . . . . 70 LEU CB . 50011 1 477 . 1 . 1 76 76 LEU CD1 C 13 20.034 0.000 . 1 . . . . . 70 LEU CD1 . 50011 1 478 . 1 . 1 76 76 LEU N N 15 120.927 0.130 . 1 . . . . . 70 LEU N . 50011 1 479 . 1 . 1 77 77 CYS H H 1 7.130 0.018 . 1 . . . . . 71 CYS H . 50011 1 480 . 1 . 1 77 77 CYS C C 13 172.129 0.000 . 1 . . . . . 71 CYS C . 50011 1 481 . 1 . 1 77 77 CYS CA C 13 57.198 0.006 . 1 . . . . . 71 CYS CA . 50011 1 482 . 1 . 1 77 77 CYS CB C 13 27.871 0.000 . 1 . . . . . 71 CYS CB . 50011 1 483 . 1 . 1 77 77 CYS N N 15 114.757 0.078 . 1 . . . . . 71 CYS N . 50011 1 484 . 1 . 1 78 78 PHE H H 1 6.942 0.012 . 1 . . . . . 72 PHE H . 50011 1 485 . 1 . 1 78 78 PHE C C 13 172.503 0.000 . 1 . . . . . 72 PHE C . 50011 1 486 . 1 . 1 78 78 PHE CA C 13 60.361 0.000 . 1 . . . . . 72 PHE CA . 50011 1 487 . 1 . 1 78 78 PHE N N 15 116.358 0.098 . 1 . . . . . 72 PHE N . 50011 1 488 . 1 . 1 79 79 SER H H 1 6.585 0.007 . 1 . . . . . 73 SER H . 50011 1 489 . 1 . 1 79 79 SER C C 13 173.247 0.000 . 1 . . . . . 73 SER C . 50011 1 490 . 1 . 1 79 79 SER CA C 13 58.975 0.000 . 1 . . . . . 73 SER CA . 50011 1 491 . 1 . 1 79 79 SER CB C 13 64.448 0.000 . 1 . . . . . 73 SER CB . 50011 1 492 . 1 . 1 79 79 SER N N 15 111.566 0.117 . 1 . . . . . 73 SER N . 50011 1 493 . 1 . 1 80 80 ARG H H 1 8.510 0.012 . 1 . . . . . 74 ARG H . 50011 1 494 . 1 . 1 80 80 ARG C C 13 175.724 0.034 . 1 . . . . . 74 ARG C . 50011 1 495 . 1 . 1 80 80 ARG CA C 13 55.669 0.025 . 1 . . . . . 74 ARG CA . 50011 1 496 . 1 . 1 80 80 ARG CB C 13 30.411 0.000 . 1 . . . . . 74 ARG CB . 50011 1 497 . 1 . 1 80 80 ARG N N 15 125.940 0.101 . 1 . . . . . 74 ARG N . 50011 1 498 . 1 . 1 81 81 TYR H H 1 9.127 0.017 . 1 . . . . . 75 TYR H . 50011 1 499 . 1 . 1 81 81 TYR C C 13 174.041 0.000 . 1 . . . . . 75 TYR C . 50011 1 500 . 1 . 1 81 81 TYR CA C 13 55.293 0.000 . 1 . . . . . 75 TYR CA . 50011 1 501 . 1 . 1 81 81 TYR N N 15 132.380 0.082 . 1 . . . . . 75 TYR N . 50011 1 502 . 1 . 1 82 82 PRO C C 13 176.785 0.000 . 1 . . . . . 76 PRO C . 50011 1 503 . 1 . 1 82 82 PRO CA C 13 57.365 0.000 . 1 . . . . . 76 PRO CA . 50011 1 504 . 1 . 1 82 82 PRO CB C 13 30.162 0.000 . 1 . . . . . 76 PRO CB . 50011 1 505 . 1 . 1 83 83 ASP H H 1 7.935 0.010 . 1 . . . . . 77 ASP H . 50011 1 506 . 1 . 1 83 83 ASP C C 13 177.391 0.017 . 1 . . . . . 77 ASP C . 50011 1 507 . 1 . 1 83 83 ASP CA C 13 55.944 0.008 . 1 . . . . . 77 ASP CA . 50011 1 508 . 1 . 1 83 83 ASP CB C 13 42.198 0.000 . 1 . . . . . 77 ASP CB . 50011 1 509 . 1 . 1 83 83 ASP N N 15 121.150 0.073 . 1 . . . . . 77 ASP N . 50011 1 510 . 1 . 1 84 84 HIS H H 1 7.866 0.011 . 1 . . . . . 78 HIS H . 50011 1 511 . 1 . 1 84 84 HIS C C 13 175.974 0.013 . 1 . . . . . 78 HIS C . 50011 1 512 . 1 . 1 84 84 HIS CA C 13 58.068 0.010 . 1 . . . . . 78 HIS CA . 50011 1 513 . 1 . 1 84 84 HIS CB C 13 29.646 0.000 . 1 . . . . . 78 HIS CB . 50011 1 514 . 1 . 1 84 84 HIS N N 15 119.315 0.126 . 1 . . . . . 78 HIS N . 50011 1 515 . 1 . 1 85 85 MET H H 1 8.090 0.010 . 1 . . . . . 79 MET H . 50011 1 516 . 1 . 1 85 85 MET C C 13 176.251 0.011 . 1 . . . . . 79 MET C . 50011 1 517 . 1 . 1 85 85 MET CA C 13 54.517 0.000 . 1 . . . . . 79 MET CA . 50011 1 518 . 1 . 1 85 85 MET CB C 13 33.510 0.000 . 1 . . . . . 79 MET CB . 50011 1 519 . 1 . 1 85 85 MET N N 15 117.741 0.058 . 1 . . . . . 79 MET N . 50011 1 520 . 1 . 1 86 86 LYS H H 1 7.278 0.006 . 1 . . . . . 80 LYS H . 50011 1 521 . 1 . 1 86 86 LYS C C 13 178.541 0.017 . 1 . . . . . 80 LYS C . 50011 1 522 . 1 . 1 86 86 LYS CA C 13 60.661 0.006 . 1 . . . . . 80 LYS CA . 50011 1 523 . 1 . 1 86 86 LYS CB C 13 32.529 0.000 . 1 . . . . . 80 LYS CB . 50011 1 524 . 1 . 1 86 86 LYS N N 15 121.378 0.079 . 1 . . . . . 80 LYS N . 50011 1 525 . 1 . 1 87 87 ARG H H 1 8.144 0.020 . 1 . . . . . 81 ARG H . 50011 1 526 . 1 . 1 87 87 ARG C C 13 174.159 0.002 . 1 . . . . . 81 ARG C . 50011 1 527 . 1 . 1 87 87 ARG CA C 13 57.210 0.031 . 1 . . . . . 81 ARG CA . 50011 1 528 . 1 . 1 87 87 ARG CB C 13 28.787 0.000 . 1 . . . . . 81 ARG CB . 50011 1 529 . 1 . 1 87 87 ARG N N 15 115.723 0.176 . 1 . . . . . 81 ARG N . 50011 1 530 . 1 . 1 88 88 HIS H H 1 7.575 0.008 . 1 . . . . . 82 HIS H . 50011 1 531 . 1 . 1 88 88 HIS C C 13 174.067 0.014 . 1 . . . . . 82 HIS C . 50011 1 532 . 1 . 1 88 88 HIS CA C 13 55.072 0.008 . 1 . . . . . 82 HIS CA . 50011 1 533 . 1 . 1 88 88 HIS CB C 13 31.303 0.000 . 1 . . . . . 82 HIS CB . 50011 1 534 . 1 . 1 88 88 HIS N N 15 115.965 0.096 . 1 . . . . . 82 HIS N . 50011 1 535 . 1 . 1 89 89 ASP H H 1 6.577 0.008 . 1 . . . . . 83 ASP H . 50011 1 536 . 1 . 1 89 89 ASP C C 13 175.234 0.013 . 1 . . . . . 83 ASP C . 50011 1 537 . 1 . 1 89 89 ASP CA C 13 52.163 0.010 . 1 . . . . . 83 ASP CA . 50011 1 538 . 1 . 1 89 89 ASP CB C 13 38.434 0.000 . 1 . . . . . 83 ASP CB . 50011 1 539 . 1 . 1 89 89 ASP N N 15 118.394 0.078 . 1 . . . . . 83 ASP N . 50011 1 540 . 1 . 1 90 90 PHE H H 1 8.197 0.008 . 1 . . . . . 84 PHE H . 50011 1 541 . 1 . 1 90 90 PHE C C 13 176.917 0.009 . 1 . . . . . 84 PHE C . 50011 1 542 . 1 . 1 90 90 PHE CA C 13 60.382 0.007 . 1 . . . . . 84 PHE CA . 50011 1 543 . 1 . 1 90 90 PHE CB C 13 40.311 0.000 . 1 . . . . . 84 PHE CB . 50011 1 544 . 1 . 1 90 90 PHE N N 15 126.723 0.082 . 1 . . . . . 84 PHE N . 50011 1 545 . 1 . 1 91 91 PHE H H 1 6.735 0.005 . 1 . . . . . 85 PHE H . 50011 1 546 . 1 . 1 91 91 PHE C C 13 177.236 0.021 . 1 . . . . . 85 PHE C . 50011 1 547 . 1 . 1 91 91 PHE CA C 13 59.697 0.019 . 1 . . . . . 85 PHE CA . 50011 1 548 . 1 . 1 91 91 PHE CB C 13 37.824 0.000 . 1 . . . . . 85 PHE CB . 50011 1 549 . 1 . 1 91 91 PHE N N 15 112.375 0.113 . 1 . . . . . 85 PHE N . 50011 1 550 . 1 . 1 92 92 LYS H H 1 7.185 0.008 . 1 . . . . . 86 LYS H . 50011 1 551 . 1 . 1 92 92 LYS C C 13 179.015 0.007 . 1 . . . . . 86 LYS C . 50011 1 552 . 1 . 1 92 92 LYS CA C 13 59.650 0.009 . 1 . . . . . 86 LYS CA . 50011 1 553 . 1 . 1 92 92 LYS CB C 13 32.903 0.000 . 1 . . . . . 86 LYS CB . 50011 1 554 . 1 . 1 92 92 LYS N N 15 112.005 0.113 . 1 . . . . . 86 LYS N . 50011 1 555 . 1 . 1 93 93 SER H H 1 7.034 0.005 . 1 . . . . . 87 SER H . 50011 1 556 . 1 . 1 93 93 SER C C 13 174.352 0.002 . 1 . . . . . 87 SER C . 50011 1 557 . 1 . 1 93 93 SER CA C 13 60.899 0.007 . 1 . . . . . 87 SER CA . 50011 1 558 . 1 . 1 93 93 SER CB C 13 63.074 0.000 . 1 . . . . . 87 SER CB . 50011 1 559 . 1 . 1 93 93 SER N N 15 114.755 0.074 . 1 . . . . . 87 SER N . 50011 1 560 . 1 . 1 94 94 ALA H H 1 6.709 0.006 . 1 . . . . . 88 ALA H . 50011 1 561 . 1 . 1 94 94 ALA HB1 H 1 1.427 0.000 . 1 . . . . . 88 ALA HB1 . 50011 1 562 . 1 . 1 94 94 ALA HB2 H 1 1.427 0.000 . 1 . . . . . 88 ALA HB2 . 50011 1 563 . 1 . 1 94 94 ALA HB3 H 1 1.427 0.000 . 1 . . . . . 88 ALA HB3 . 50011 1 564 . 1 . 1 94 94 ALA C C 13 176.711 0.009 . 1 . . . . . 88 ALA C . 50011 1 565 . 1 . 1 94 94 ALA CA C 13 52.146 0.013 . 1 . . . . . 88 ALA CA . 50011 1 566 . 1 . 1 94 94 ALA CB C 13 19.268 0.000 . 1 . . . . . 88 ALA CB . 50011 1 567 . 1 . 1 94 94 ALA N N 15 120.255 0.103 . 1 . . . . . 88 ALA N . 50011 1 568 . 1 . 1 95 95 MET H H 1 7.548 0.015 . 1 . . . . . 89 MET H . 50011 1 569 . 1 . 1 95 95 MET C C 13 174.435 0.027 . 1 . . . . . 89 MET C . 50011 1 570 . 1 . 1 95 95 MET CA C 13 53.159 0.144 . 1 . . . . . 89 MET CA . 50011 1 571 . 1 . 1 95 95 MET N N 15 116.268 0.160 . 1 . . . . . 89 MET N . 50011 1 572 . 1 . 1 96 96 PRO C C 13 176.699 0.000 . 1 . . . . . 90 PRO C . 50011 1 573 . 1 . 1 96 96 PRO CA C 13 64.346 0.015 . 1 . . . . . 90 PRO CA . 50011 1 574 . 1 . 1 96 96 PRO CB C 13 35.374 0.000 . 1 . . . . . 90 PRO CB . 50011 1 575 . 1 . 1 97 97 GLU H H 1 9.602 0.016 . 1 . . . . . 91 GLU H . 50011 1 576 . 1 . 1 97 97 GLU C C 13 177.406 0.012 . 1 . . . . . 91 GLU C . 50011 1 577 . 1 . 1 97 97 GLU CA C 13 61.819 0.001 . 1 . . . . . 91 GLU CA . 50011 1 578 . 1 . 1 97 97 GLU CB C 13 29.079 0.000 . 1 . . . . . 91 GLU CB . 50011 1 579 . 1 . 1 97 97 GLU N N 15 126.525 0.071 . 1 . . . . . 91 GLU N . 50011 1 580 . 1 . 1 98 98 GLY H H 1 8.584 0.008 . 1 . . . . . 92 GLY H . 50011 1 581 . 1 . 1 98 98 GLY C C 13 174.574 0.006 . 1 . . . . . 92 GLY C . 50011 1 582 . 1 . 1 98 98 GLY CA C 13 45.443 0.030 . 1 . . . . . 92 GLY CA . 50011 1 583 . 1 . 1 98 98 GLY N N 15 100.328 0.152 . 1 . . . . . 92 GLY N . 50011 1 584 . 1 . 1 99 99 TYR H H 1 8.645 0.007 . 1 . . . . . 93 TYR H . 50011 1 585 . 1 . 1 99 99 TYR C C 13 172.976 0.013 . 1 . . . . . 93 TYR C . 50011 1 586 . 1 . 1 99 99 TYR CA C 13 55.288 0.004 . 1 . . . . . 93 TYR CA . 50011 1 587 . 1 . 1 99 99 TYR CB C 13 41.665 0.000 . 1 . . . . . 93 TYR CB . 50011 1 588 . 1 . 1 99 99 TYR N N 15 111.287 0.076 . 1 . . . . . 93 TYR N . 50011 1 589 . 1 . 1 100 100 VAL H H 1 9.658 0.010 . 1 . . . . . 94 VAL H . 50011 1 590 . 1 . 1 100 100 VAL HG11 H 1 1.121 0.000 . 2 . . . . . 94 VAL HG11 . 50011 1 591 . 1 . 1 100 100 VAL HG12 H 1 1.121 0.000 . 2 . . . . . 94 VAL HG12 . 50011 1 592 . 1 . 1 100 100 VAL HG13 H 1 1.121 0.000 . 2 . . . . . 94 VAL HG13 . 50011 1 593 . 1 . 1 100 100 VAL HG21 H 1 1.132 0.000 . 2 . . . . . 94 VAL HG21 . 50011 1 594 . 1 . 1 100 100 VAL HG22 H 1 1.132 0.000 . 2 . . . . . 94 VAL HG22 . 50011 1 595 . 1 . 1 100 100 VAL HG23 H 1 1.132 0.000 . 2 . . . . . 94 VAL HG23 . 50011 1 596 . 1 . 1 100 100 VAL C C 13 177.428 0.008 . 1 . . . . . 94 VAL C . 50011 1 597 . 1 . 1 100 100 VAL CA C 13 60.912 0.001 . 1 . . . . . 94 VAL CA . 50011 1 598 . 1 . 1 100 100 VAL CB C 13 33.490 0.000 . 1 . . . . . 94 VAL CB . 50011 1 599 . 1 . 1 100 100 VAL CG1 C 13 22.473 0.000 . 2 . . . . . 94 VAL CG1 . 50011 1 600 . 1 . 1 100 100 VAL CG2 C 13 21.681 0.000 . 2 . . . . . 94 VAL CG2 . 50011 1 601 . 1 . 1 100 100 VAL N N 15 120.821 0.082 . 1 . . . . . 94 VAL N . 50011 1 602 . 1 . 1 101 101 GLN H H 1 9.629 0.008 . 1 . . . . . 95 GLN H . 50011 1 603 . 1 . 1 101 101 GLN C C 13 174.942 0.008 . 1 . . . . . 95 GLN C . 50011 1 604 . 1 . 1 101 101 GLN CA C 13 55.126 0.007 . 1 . . . . . 95 GLN CA . 50011 1 605 . 1 . 1 101 101 GLN CB C 13 34.144 0.000 . 1 . . . . . 95 GLN CB . 50011 1 606 . 1 . 1 101 101 GLN N N 15 127.785 0.072 . 1 . . . . . 95 GLN N . 50011 1 607 . 1 . 1 102 102 GLU H H 1 9.661 0.008 . 1 . . . . . 96 GLU H . 50011 1 608 . 1 . 1 102 102 GLU C C 13 175.776 0.009 . 1 . . . . . 96 GLU C . 50011 1 609 . 1 . 1 102 102 GLU CA C 13 55.294 0.006 . 1 . . . . . 96 GLU CA . 50011 1 610 . 1 . 1 102 102 GLU CB C 13 34.017 0.000 . 1 . . . . . 96 GLU CB . 50011 1 611 . 1 . 1 102 102 GLU N N 15 133.520 0.147 . 1 . . . . . 96 GLU N . 50011 1 612 . 1 . 1 103 103 ARG H H 1 8.766 0.007 . 1 . . . . . 97 ARG H . 50011 1 613 . 1 . 1 103 103 ARG C C 13 176.894 0.017 . 1 . . . . . 97 ARG C . 50011 1 614 . 1 . 1 103 103 ARG CA C 13 55.509 0.012 . 1 . . . . . 97 ARG CA . 50011 1 615 . 1 . 1 103 103 ARG CB C 13 35.109 0.000 . 1 . . . . . 97 ARG CB . 50011 1 616 . 1 . 1 103 103 ARG N N 15 118.378 0.071 . 1 . . . . . 97 ARG N . 50011 1 617 . 1 . 1 104 104 THR H H 1 8.166 0.016 . 1 . . . . . 98 THR H . 50011 1 618 . 1 . 1 104 104 THR HG21 H 1 1.205 0.000 . 1 . . . . . 98 THR HG21 . 50011 1 619 . 1 . 1 104 104 THR HG22 H 1 1.205 0.000 . 1 . . . . . 98 THR HG22 . 50011 1 620 . 1 . 1 104 104 THR HG23 H 1 1.205 0.000 . 1 . . . . . 98 THR HG23 . 50011 1 621 . 1 . 1 104 104 THR C C 13 173.985 0.000 . 1 . . . . . 98 THR C . 50011 1 622 . 1 . 1 104 104 THR CA C 13 63.102 0.087 . 1 . . . . . 98 THR CA . 50011 1 623 . 1 . 1 104 104 THR CB C 13 71.186 0.000 . 1 . . . . . 98 THR CB . 50011 1 624 . 1 . 1 104 104 THR CG2 C 13 21.766 0.000 . 1 . . . . . 98 THR CG2 . 50011 1 625 . 1 . 1 104 104 THR N N 15 115.730 0.171 . 1 . . . . . 98 THR N . 50011 1 626 . 1 . 1 105 105 ILE H H 1 9.649 0.007 . 1 . . . . . 99 ILE H . 50011 1 627 . 1 . 1 105 105 ILE HG21 H 1 0.742 0.000 . 1 . . . . . 99 ILE HG21 . 50011 1 628 . 1 . 1 105 105 ILE HG22 H 1 0.742 0.000 . 1 . . . . . 99 ILE HG22 . 50011 1 629 . 1 . 1 105 105 ILE HG23 H 1 0.742 0.000 . 1 . . . . . 99 ILE HG23 . 50011 1 630 . 1 . 1 105 105 ILE HD11 H 1 -0.476 0.000 . 1 . . . . . 99 ILE HD11 . 50011 1 631 . 1 . 1 105 105 ILE HD12 H 1 -0.476 0.000 . 1 . . . . . 99 ILE HD12 . 50011 1 632 . 1 . 1 105 105 ILE HD13 H 1 -0.476 0.000 . 1 . . . . . 99 ILE HD13 . 50011 1 633 . 1 . 1 105 105 ILE C C 13 174.273 0.005 . 1 . . . . . 99 ILE C . 50011 1 634 . 1 . 1 105 105 ILE CA C 13 59.924 0.000 . 1 . . . . . 99 ILE CA . 50011 1 635 . 1 . 1 105 105 ILE CB C 13 39.457 0.000 . 1 . . . . . 99 ILE CB . 50011 1 636 . 1 . 1 105 105 ILE CG2 C 13 14.792 0.000 . 1 . . . . . 99 ILE CG2 . 50011 1 637 . 1 . 1 105 105 ILE CD1 C 13 17.769 0.000 . 1 . . . . . 99 ILE CD1 . 50011 1 638 . 1 . 1 105 105 ILE N N 15 127.279 0.071 . 1 . . . . . 99 ILE N . 50011 1 639 . 1 . 1 106 106 SER H H 1 8.935 0.008 . 1 . . . . . 100 SER H . 50011 1 640 . 1 . 1 106 106 SER C C 13 174.794 0.019 . 1 . . . . . 100 SER C . 50011 1 641 . 1 . 1 106 106 SER CA C 13 56.787 0.018 . 1 . . . . . 100 SER CA . 50011 1 642 . 1 . 1 106 106 SER CB C 13 63.524 0.000 . 1 . . . . . 100 SER CB . 50011 1 643 . 1 . 1 106 106 SER N N 15 122.466 0.070 . 1 . . . . . 100 SER N . 50011 1 644 . 1 . 1 107 107 PHE H H 1 8.965 0.007 . 1 . . . . . 101 PHE H . 50011 1 645 . 1 . 1 107 107 PHE C C 13 175.077 0.001 . 1 . . . . . 101 PHE C . 50011 1 646 . 1 . 1 107 107 PHE CA C 13 58.026 0.014 . 1 . . . . . 101 PHE CA . 50011 1 647 . 1 . 1 107 107 PHE CB C 13 38.330 0.000 . 1 . . . . . 101 PHE CB . 50011 1 648 . 1 . 1 107 107 PHE N N 15 129.281 0.164 . 1 . . . . . 101 PHE N . 50011 1 649 . 1 . 1 108 108 LYS H H 1 7.616 0.008 . 1 . . . . . 102 LYS H . 50011 1 650 . 1 . 1 108 108 LYS C C 13 177.166 0.009 . 1 . . . . . 102 LYS C . 50011 1 651 . 1 . 1 108 108 LYS CA C 13 58.549 0.000 . 1 . . . . . 102 LYS CA . 50011 1 652 . 1 . 1 108 108 LYS CB C 13 32.902 0.000 . 1 . . . . . 102 LYS CB . 50011 1 653 . 1 . 1 108 108 LYS N N 15 127.524 0.130 . 1 . . . . . 102 LYS N . 50011 1 654 . 1 . 1 109 109 ASP H H 1 9.163 0.011 . 1 . . . . . 103 ASP H . 50011 1 655 . 1 . 1 109 109 ASP C C 13 174.086 0.015 . 1 . . . . . 103 ASP C . 50011 1 656 . 1 . 1 109 109 ASP CA C 13 56.412 0.009 . 1 . . . . . 103 ASP CA . 50011 1 657 . 1 . 1 109 109 ASP CB C 13 40.024 0.000 . 1 . . . . . 103 ASP CB . 50011 1 658 . 1 . 1 109 109 ASP N N 15 122.374 0.151 . 1 . . . . . 103 ASP N . 50011 1 659 . 1 . 1 110 110 ASP H H 1 8.542 0.007 . 1 . . . . . 104 ASP H . 50011 1 660 . 1 . 1 110 110 ASP C C 13 177.227 0.018 . 1 . . . . . 104 ASP C . 50011 1 661 . 1 . 1 110 110 ASP CA C 13 53.817 0.005 . 1 . . . . . 104 ASP CA . 50011 1 662 . 1 . 1 110 110 ASP CB C 13 43.908 0.000 . 1 . . . . . 104 ASP CB . 50011 1 663 . 1 . 1 110 110 ASP N N 15 122.729 0.130 . 1 . . . . . 104 ASP N . 50011 1 664 . 1 . 1 111 111 GLY H H 1 7.773 0.007 . 1 . . . . . 105 GLY H . 50011 1 665 . 1 . 1 111 111 GLY C C 13 171.775 0.002 . 1 . . . . . 105 GLY C . 50011 1 666 . 1 . 1 111 111 GLY CA C 13 44.453 0.026 . 1 . . . . . 105 GLY CA . 50011 1 667 . 1 . 1 111 111 GLY N N 15 108.986 0.094 . 1 . . . . . 105 GLY N . 50011 1 668 . 1 . 1 112 112 THR H H 1 7.881 0.007 . 1 . . . . . 106 THR H . 50011 1 669 . 1 . 1 112 112 THR HG21 H 1 1.147 0.000 . 1 . . . . . 106 THR HG21 . 50011 1 670 . 1 . 1 112 112 THR HG22 H 1 1.147 0.000 . 1 . . . . . 106 THR HG22 . 50011 1 671 . 1 . 1 112 112 THR HG23 H 1 1.147 0.000 . 1 . . . . . 106 THR HG23 . 50011 1 672 . 1 . 1 112 112 THR C C 13 175.995 0.002 . 1 . . . . . 106 THR C . 50011 1 673 . 1 . 1 112 112 THR CA C 13 60.876 0.001 . 1 . . . . . 106 THR CA . 50011 1 674 . 1 . 1 112 112 THR CB C 13 73.951 0.000 . 1 . . . . . 106 THR CB . 50011 1 675 . 1 . 1 112 112 THR CG2 C 13 21.835 0.000 . 1 . . . . . 106 THR CG2 . 50011 1 676 . 1 . 1 112 112 THR N N 15 112.769 0.157 . 1 . . . . . 106 THR N . 50011 1 677 . 1 . 1 113 113 TYR H H 1 9.809 0.008 . 1 . . . . . 107 TYR H . 50011 1 678 . 1 . 1 113 113 TYR C C 13 175.536 0.002 . 1 . . . . . 107 TYR C . 50011 1 679 . 1 . 1 113 113 TYR CA C 13 53.345 0.006 . 1 . . . . . 107 TYR CA . 50011 1 680 . 1 . 1 113 113 TYR CB C 13 40.022 0.000 . 1 . . . . . 107 TYR CB . 50011 1 681 . 1 . 1 113 113 TYR N N 15 121.930 0.075 . 1 . . . . . 107 TYR N . 50011 1 682 . 1 . 1 114 114 LYS H H 1 9.527 0.007 . 1 . . . . . 108 LYS H . 50011 1 683 . 1 . 1 114 114 LYS C C 13 177.056 0.004 . 1 . . . . . 108 LYS C . 50011 1 684 . 1 . 1 114 114 LYS CA C 13 55.770 0.004 . 1 . . . . . 108 LYS CA . 50011 1 685 . 1 . 1 114 114 LYS CB C 13 34.008 0.000 . 1 . . . . . 108 LYS CB . 50011 1 686 . 1 . 1 114 114 LYS N N 15 123.290 0.103 . 1 . . . . . 108 LYS N . 50011 1 687 . 1 . 1 115 115 THR H H 1 9.413 0.008 . 1 . . . . . 109 THR H . 50011 1 688 . 1 . 1 115 115 THR HG21 H 1 1.064 0.000 . 1 . . . . . 109 THR HG21 . 50011 1 689 . 1 . 1 115 115 THR HG22 H 1 1.064 0.000 . 1 . . . . . 109 THR HG22 . 50011 1 690 . 1 . 1 115 115 THR HG23 H 1 1.064 0.000 . 1 . . . . . 109 THR HG23 . 50011 1 691 . 1 . 1 115 115 THR C C 13 173.645 0.004 . 1 . . . . . 109 THR C . 50011 1 692 . 1 . 1 115 115 THR CA C 13 59.474 0.001 . 1 . . . . . 109 THR CA . 50011 1 693 . 1 . 1 115 115 THR CB C 13 71.233 0.000 . 1 . . . . . 109 THR CB . 50011 1 694 . 1 . 1 115 115 THR CG2 C 13 20.750 0.000 . 1 . . . . . 109 THR CG2 . 50011 1 695 . 1 . 1 115 115 THR N N 15 114.842 0.070 . 1 . . . . . 109 THR N . 50011 1 696 . 1 . 1 116 116 ARG H H 1 8.675 0.009 . 1 . . . . . 110 ARG H . 50011 1 697 . 1 . 1 116 116 ARG C C 13 173.378 0.015 . 1 . . . . . 110 ARG C . 50011 1 698 . 1 . 1 116 116 ARG CA C 13 57.048 0.003 . 1 . . . . . 110 ARG CA . 50011 1 699 . 1 . 1 116 116 ARG CB C 13 32.861 0.000 . 1 . . . . . 110 ARG CB . 50011 1 700 . 1 . 1 116 116 ARG N N 15 123.861 0.135 . 1 . . . . . 110 ARG N . 50011 1 701 . 1 . 1 117 117 ALA H H 1 8.824 0.007 . 1 . . . . . 111 ALA H . 50011 1 702 . 1 . 1 117 117 ALA HB1 H 1 1.636 0.000 . 1 . . . . . 111 ALA HB1 . 50011 1 703 . 1 . 1 117 117 ALA HB2 H 1 1.636 0.000 . 1 . . . . . 111 ALA HB2 . 50011 1 704 . 1 . 1 117 117 ALA HB3 H 1 1.636 0.000 . 1 . . . . . 111 ALA HB3 . 50011 1 705 . 1 . 1 117 117 ALA C C 13 176.235 0.003 . 1 . . . . . 111 ALA C . 50011 1 706 . 1 . 1 117 117 ALA CA C 13 49.751 0.004 . 1 . . . . . 111 ALA CA . 50011 1 707 . 1 . 1 117 117 ALA CB C 13 25.256 0.000 . 1 . . . . . 111 ALA CB . 50011 1 708 . 1 . 1 117 117 ALA N N 15 130.470 0.170 . 1 . . . . . 111 ALA N . 50011 1 709 . 1 . 1 118 118 GLU H H 1 8.579 0.006 . 1 . . . . . 112 GLU H . 50011 1 710 . 1 . 1 118 118 GLU C C 13 174.359 0.002 . 1 . . . . . 112 GLU C . 50011 1 711 . 1 . 1 118 118 GLU CA C 13 55.786 0.010 . 1 . . . . . 112 GLU CA . 50011 1 712 . 1 . 1 118 118 GLU CB C 13 32.373 0.000 . 1 . . . . . 112 GLU CB . 50011 1 713 . 1 . 1 118 118 GLU N N 15 119.656 0.093 . 1 . . . . . 112 GLU N . 50011 1 714 . 1 . 1 119 119 VAL H H 1 8.596 0.008 . 1 . . . . . 113 VAL H . 50011 1 715 . 1 . 1 119 119 VAL HG11 H 1 0.814 0.005 . 2 . . . . . 113 VAL HG11 . 50011 1 716 . 1 . 1 119 119 VAL HG12 H 1 0.814 0.005 . 2 . . . . . 113 VAL HG12 . 50011 1 717 . 1 . 1 119 119 VAL HG13 H 1 0.814 0.005 . 2 . . . . . 113 VAL HG13 . 50011 1 718 . 1 . 1 119 119 VAL HG21 H 1 0.918 0.000 . 2 . . . . . 113 VAL HG21 . 50011 1 719 . 1 . 1 119 119 VAL HG22 H 1 0.918 0.000 . 2 . . . . . 113 VAL HG22 . 50011 1 720 . 1 . 1 119 119 VAL HG23 H 1 0.918 0.000 . 2 . . . . . 113 VAL HG23 . 50011 1 721 . 1 . 1 119 119 VAL C C 13 174.487 0.092 . 1 . . . . . 113 VAL C . 50011 1 722 . 1 . 1 119 119 VAL CA C 13 60.497 0.017 . 1 . . . . . 113 VAL CA . 50011 1 723 . 1 . 1 119 119 VAL CB C 13 31.795 0.000 . 1 . . . . . 113 VAL CB . 50011 1 724 . 1 . 1 119 119 VAL CG1 C 13 21.790 0.048 . 2 . . . . . 113 VAL CG1 . 50011 1 725 . 1 . 1 119 119 VAL CG2 C 13 21.260 0.000 . 2 . . . . . 113 VAL CG2 . 50011 1 726 . 1 . 1 119 119 VAL N N 15 125.051 0.090 . 1 . . . . . 113 VAL N . 50011 1 727 . 1 . 1 120 120 LYS H H 1 8.660 0.008 . 1 . . . . . 114 LYS H . 50011 1 728 . 1 . 1 120 120 LYS C C 13 174.335 0.011 . 1 . . . . . 114 LYS C . 50011 1 729 . 1 . 1 120 120 LYS CA C 13 55.046 0.002 . 1 . . . . . 114 LYS CA . 50011 1 730 . 1 . 1 120 120 LYS CB C 13 35.421 0.000 . 1 . . . . . 114 LYS CB . 50011 1 731 . 1 . 1 120 120 LYS N N 15 120.146 0.073 . 1 . . . . . 114 LYS N . 50011 1 732 . 1 . 1 121 121 PHE H H 1 7.594 0.008 . 1 . . . . . 115 PHE H . 50011 1 733 . 1 . 1 121 121 PHE C C 13 177.240 0.020 . 1 . . . . . 115 PHE C . 50011 1 734 . 1 . 1 121 121 PHE CA C 13 59.447 0.006 . 1 . . . . . 115 PHE CA . 50011 1 735 . 1 . 1 121 121 PHE CB C 13 40.546 0.000 . 1 . . . . . 115 PHE CB . 50011 1 736 . 1 . 1 121 121 PHE N N 15 117.980 0.135 . 1 . . . . . 115 PHE N . 50011 1 737 . 1 . 1 122 122 GLU H H 1 9.123 0.008 . 1 . . . . . 116 GLU H . 50011 1 738 . 1 . 1 122 122 GLU C C 13 176.775 0.020 . 1 . . . . . 116 GLU C . 50011 1 739 . 1 . 1 122 122 GLU CA C 13 55.961 0.007 . 1 . . . . . 116 GLU CA . 50011 1 740 . 1 . 1 122 122 GLU CB C 13 30.282 0.000 . 1 . . . . . 116 GLU CB . 50011 1 741 . 1 . 1 122 122 GLU N N 15 124.049 0.135 . 1 . . . . . 116 GLU N . 50011 1 742 . 1 . 1 123 123 GLY H H 1 8.830 0.012 . 1 . . . . . 117 GLY H . 50011 1 743 . 1 . 1 123 123 GLY C C 13 174.410 0.006 . 1 . . . . . 117 GLY C . 50011 1 744 . 1 . 1 123 123 GLY CA C 13 47.201 0.039 . 1 . . . . . 117 GLY CA . 50011 1 745 . 1 . 1 123 123 GLY N N 15 115.985 0.127 . 1 . . . . . 117 GLY N . 50011 1 746 . 1 . 1 124 124 ASP H H 1 8.507 0.010 . 1 . . . . . 118 ASP H . 50011 1 747 . 1 . 1 124 124 ASP C C 13 175.375 0.020 . 1 . . . . . 118 ASP C . 50011 1 748 . 1 . 1 124 124 ASP CA C 13 54.358 0.003 . 1 . . . . . 118 ASP CA . 50011 1 749 . 1 . 1 124 124 ASP CB C 13 41.643 0.000 . 1 . . . . . 118 ASP CB . 50011 1 750 . 1 . 1 124 124 ASP N N 15 125.969 0.057 . 1 . . . . . 118 ASP N . 50011 1 751 . 1 . 1 125 125 THR H H 1 7.648 0.008 . 1 . . . . . 119 THR H . 50011 1 752 . 1 . 1 125 125 THR HG21 H 1 1.038 0.000 . 1 . . . . . 119 THR HG21 . 50011 1 753 . 1 . 1 125 125 THR HG22 H 1 1.038 0.000 . 1 . . . . . 119 THR HG22 . 50011 1 754 . 1 . 1 125 125 THR HG23 H 1 1.038 0.000 . 1 . . . . . 119 THR HG23 . 50011 1 755 . 1 . 1 125 125 THR C C 13 171.484 0.014 . 1 . . . . . 119 THR C . 50011 1 756 . 1 . 1 125 125 THR CA C 13 62.458 0.002 . 1 . . . . . 119 THR CA . 50011 1 757 . 1 . 1 125 125 THR CB C 13 71.752 0.000 . 1 . . . . . 119 THR CB . 50011 1 758 . 1 . 1 125 125 THR CG2 C 13 21.852 0.000 . 1 . . . . . 119 THR CG2 . 50011 1 759 . 1 . 1 125 125 THR N N 15 115.057 0.128 . 1 . . . . . 119 THR N . 50011 1 760 . 1 . 1 126 126 LEU H H 1 8.525 0.008 . 1 . . . . . 120 LEU H . 50011 1 761 . 1 . 1 126 126 LEU HD11 H 1 0.381 0.000 . 1 . . . . . 120 LEU HD11 . 50011 1 762 . 1 . 1 126 126 LEU HD12 H 1 0.381 0.000 . 1 . . . . . 120 LEU HD12 . 50011 1 763 . 1 . 1 126 126 LEU HD13 H 1 0.381 0.000 . 1 . . . . . 120 LEU HD13 . 50011 1 764 . 1 . 1 126 126 LEU C C 13 174.514 0.005 . 1 . . . . . 120 LEU C . 50011 1 765 . 1 . 1 126 126 LEU CA C 13 52.687 0.001 . 1 . . . . . 120 LEU CA . 50011 1 766 . 1 . 1 126 126 LEU CB C 13 41.155 0.000 . 1 . . . . . 120 LEU CB . 50011 1 767 . 1 . 1 126 126 LEU CD1 C 13 24.264 0.021 . 1 . . . . . 120 LEU CD1 . 50011 1 768 . 1 . 1 126 126 LEU N N 15 130.391 0.095 . 1 . . . . . 120 LEU N . 50011 1 769 . 1 . 1 127 127 VAL H H 1 8.998 0.007 . 1 . . . . . 121 VAL H . 50011 1 770 . 1 . 1 127 127 VAL HG11 H 1 0.928 0.000 . 2 . . . . . 121 VAL HG11 . 50011 1 771 . 1 . 1 127 127 VAL HG12 H 1 0.928 0.000 . 2 . . . . . 121 VAL HG12 . 50011 1 772 . 1 . 1 127 127 VAL HG13 H 1 0.928 0.000 . 2 . . . . . 121 VAL HG13 . 50011 1 773 . 1 . 1 127 127 VAL HG21 H 1 0.993 0.000 . 2 . . . . . 121 VAL HG21 . 50011 1 774 . 1 . 1 127 127 VAL HG22 H 1 0.993 0.000 . 2 . . . . . 121 VAL HG22 . 50011 1 775 . 1 . 1 127 127 VAL HG23 H 1 0.993 0.000 . 2 . . . . . 121 VAL HG23 . 50011 1 776 . 1 . 1 127 127 VAL C C 13 174.023 0.019 . 1 . . . . . 121 VAL C . 50011 1 777 . 1 . 1 127 127 VAL CA C 13 60.152 0.000 . 1 . . . . . 121 VAL CA . 50011 1 778 . 1 . 1 127 127 VAL CB C 13 34.505 0.000 . 1 . . . . . 121 VAL CB . 50011 1 779 . 1 . 1 127 127 VAL CG1 C 13 21.523 0.000 . 2 . . . . . 121 VAL CG1 . 50011 1 780 . 1 . 1 127 127 VAL CG2 C 13 21.628 0.000 . 2 . . . . . 121 VAL CG2 . 50011 1 781 . 1 . 1 127 127 VAL N N 15 125.554 0.103 . 1 . . . . . 121 VAL N . 50011 1 782 . 1 . 1 128 128 ASN H H 1 8.476 0.007 . 1 . . . . . 122 ASN H . 50011 1 783 . 1 . 1 128 128 ASN C C 13 173.900 0.000 . 1 . . . . . 122 ASN C . 50011 1 784 . 1 . 1 128 128 ASN CA C 13 51.010 0.002 . 1 . . . . . 122 ASN CA . 50011 1 785 . 1 . 1 128 128 ASN CB C 13 41.101 0.000 . 1 . . . . . 122 ASN CB . 50011 1 786 . 1 . 1 128 128 ASN N N 15 121.932 0.074 . 1 . . . . . 122 ASN N . 50011 1 787 . 1 . 1 129 129 ARG H H 1 8.753 0.008 . 1 . . . . . 123 ARG H . 50011 1 788 . 1 . 1 129 129 ARG C C 13 176.448 0.007 . 1 . . . . . 123 ARG C . 50011 1 789 . 1 . 1 129 129 ARG CA C 13 56.372 0.004 . 1 . . . . . 123 ARG CA . 50011 1 790 . 1 . 1 129 129 ARG CB C 13 31.738 0.000 . 1 . . . . . 123 ARG CB . 50011 1 791 . 1 . 1 129 129 ARG N N 15 125.902 0.146 . 1 . . . . . 123 ARG N . 50011 1 792 . 1 . 1 130 130 ILE H H 1 9.327 0.009 . 1 . . . . . 124 ILE H . 50011 1 793 . 1 . 1 130 130 ILE HG21 H 1 0.784 0.000 . 1 . . . . . 124 ILE HG21 . 50011 1 794 . 1 . 1 130 130 ILE HG22 H 1 0.784 0.000 . 1 . . . . . 124 ILE HG22 . 50011 1 795 . 1 . 1 130 130 ILE HG23 H 1 0.784 0.000 . 1 . . . . . 124 ILE HG23 . 50011 1 796 . 1 . 1 130 130 ILE HD11 H 1 0.845 0.000 . 1 . . . . . 124 ILE HD11 . 50011 1 797 . 1 . 1 130 130 ILE HD12 H 1 0.845 0.000 . 1 . . . . . 124 ILE HD12 . 50011 1 798 . 1 . 1 130 130 ILE HD13 H 1 0.845 0.000 . 1 . . . . . 124 ILE HD13 . 50011 1 799 . 1 . 1 130 130 ILE C C 13 175.570 0.000 . 1 . . . . . 124 ILE C . 50011 1 800 . 1 . 1 130 130 ILE CA C 13 61.299 0.003 . 1 . . . . . 124 ILE CA . 50011 1 801 . 1 . 1 130 130 ILE CB C 13 43.872 0.000 . 1 . . . . . 124 ILE CB . 50011 1 802 . 1 . 1 130 130 ILE CG2 C 13 19.755 0.000 . 1 . . . . . 124 ILE CG2 . 50011 1 803 . 1 . 1 130 130 ILE CD1 C 13 19.331 0.000 . 1 . . . . . 124 ILE CD1 . 50011 1 804 . 1 . 1 130 130 ILE N N 15 124.496 0.160 . 1 . . . . . 124 ILE N . 50011 1 805 . 1 . 1 131 131 GLU H H 1 8.967 0.007 . 1 . . . . . 125 GLU H . 50011 1 806 . 1 . 1 131 131 GLU C C 13 174.674 0.019 . 1 . . . . . 125 GLU C . 50011 1 807 . 1 . 1 131 131 GLU CA C 13 55.468 0.007 . 1 . . . . . 125 GLU CA . 50011 1 808 . 1 . 1 131 131 GLU CB C 13 32.903 0.000 . 1 . . . . . 125 GLU CB . 50011 1 809 . 1 . 1 131 131 GLU N N 15 127.490 0.132 . 1 . . . . . 125 GLU N . 50011 1 810 . 1 . 1 132 132 LEU H H 1 8.463 0.008 . 1 . . . . . 126 LEU H . 50011 1 811 . 1 . 1 132 132 LEU C C 13 174.592 0.035 . 1 . . . . . 126 LEU C . 50011 1 812 . 1 . 1 132 132 LEU CA C 13 54.329 0.005 . 1 . . . . . 126 LEU CA . 50011 1 813 . 1 . 1 132 132 LEU CB C 13 46.625 0.000 . 1 . . . . . 126 LEU CB . 50011 1 814 . 1 . 1 132 132 LEU N N 15 126.725 0.084 . 1 . . . . . 126 LEU N . 50011 1 815 . 1 . 1 133 133 LYS H H 1 9.139 0.008 . 1 . . . . . 127 LYS H . 50011 1 816 . 1 . 1 133 133 LYS C C 13 175.375 0.015 . 1 . . . . . 127 LYS C . 50011 1 817 . 1 . 1 133 133 LYS CA C 13 54.866 0.038 . 1 . . . . . 127 LYS CA . 50011 1 818 . 1 . 1 133 133 LYS CB C 13 35.612 0.000 . 1 . . . . . 127 LYS CB . 50011 1 819 . 1 . 1 133 133 LYS N N 15 129.132 0.175 . 1 . . . . . 127 LYS N . 50011 1 820 . 1 . 1 134 134 GLY H H 1 10.151 0.009 . 1 . . . . . 128 GLY H . 50011 1 821 . 1 . 1 134 134 GLY C C 13 172.816 0.003 . 1 . . . . . 128 GLY C . 50011 1 822 . 1 . 1 134 134 GLY CA C 13 45.440 0.023 . 1 . . . . . 128 GLY CA . 50011 1 823 . 1 . 1 134 134 GLY N N 15 114.558 0.077 . 1 . . . . . 128 GLY N . 50011 1 824 . 1 . 1 135 135 ILE H H 1 9.272 0.007 . 1 . . . . . 129 ILE H . 50011 1 825 . 1 . 1 135 135 ILE HG21 H 1 1.008 0.000 . 1 . . . . . 129 ILE HG21 . 50011 1 826 . 1 . 1 135 135 ILE HG22 H 1 1.008 0.000 . 1 . . . . . 129 ILE HG22 . 50011 1 827 . 1 . 1 135 135 ILE HG23 H 1 1.008 0.000 . 1 . . . . . 129 ILE HG23 . 50011 1 828 . 1 . 1 135 135 ILE HD11 H 1 0.265 0.000 . 1 . . . . . 129 ILE HD11 . 50011 1 829 . 1 . 1 135 135 ILE HD12 H 1 0.265 0.000 . 1 . . . . . 129 ILE HD12 . 50011 1 830 . 1 . 1 135 135 ILE HD13 H 1 0.265 0.000 . 1 . . . . . 129 ILE HD13 . 50011 1 831 . 1 . 1 135 135 ILE C C 13 173.612 0.014 . 1 . . . . . 129 ILE C . 50011 1 832 . 1 . 1 135 135 ILE CA C 13 60.124 0.008 . 1 . . . . . 129 ILE CA . 50011 1 833 . 1 . 1 135 135 ILE CB C 13 42.796 0.000 . 1 . . . . . 129 ILE CB . 50011 1 834 . 1 . 1 135 135 ILE CG2 C 13 18.315 0.015 . 1 . . . . . 129 ILE CG2 . 50011 1 835 . 1 . 1 135 135 ILE CD1 C 13 14.836 0.000 . 1 . . . . . 129 ILE CD1 . 50011 1 836 . 1 . 1 135 135 ILE N N 15 124.208 0.095 . 1 . . . . . 129 ILE N . 50011 1 837 . 1 . 1 136 136 ASP H H 1 8.756 0.007 . 1 . . . . . 130 ASP H . 50011 1 838 . 1 . 1 136 136 ASP C C 13 175.365 0.016 . 1 . . . . . 130 ASP C . 50011 1 839 . 1 . 1 136 136 ASP CA C 13 55.829 0.022 . 1 . . . . . 130 ASP CA . 50011 1 840 . 1 . 1 136 136 ASP CB C 13 38.513 0.000 . 1 . . . . . 130 ASP CB . 50011 1 841 . 1 . 1 136 136 ASP N N 15 116.450 0.086 . 1 . . . . . 130 ASP N . 50011 1 842 . 1 . 1 137 137 PHE H H 1 8.665 0.010 . 1 . . . . . 131 PHE H . 50011 1 843 . 1 . 1 137 137 PHE C C 13 177.881 0.002 . 1 . . . . . 131 PHE C . 50011 1 844 . 1 . 1 137 137 PHE CA C 13 59.458 0.001 . 1 . . . . . 131 PHE CA . 50011 1 845 . 1 . 1 137 137 PHE CB C 13 39.520 0.000 . 1 . . . . . 131 PHE CB . 50011 1 846 . 1 . 1 137 137 PHE N N 15 115.385 0.067 . 1 . . . . . 131 PHE N . 50011 1 847 . 1 . 1 138 138 LYS H H 1 9.698 0.008 . 1 . . . . . 132 LYS H . 50011 1 848 . 1 . 1 138 138 LYS C C 13 179.206 0.000 . 1 . . . . . 132 LYS C . 50011 1 849 . 1 . 1 138 138 LYS CA C 13 55.729 0.000 . 1 . . . . . 132 LYS CA . 50011 1 850 . 1 . 1 138 138 LYS N N 15 123.178 0.072 . 1 . . . . . 132 LYS N . 50011 1 851 . 1 . 1 139 139 GLU C C 13 175.599 0.000 . 1 . . . . . 133 GLU C . 50011 1 852 . 1 . 1 139 139 GLU CA C 13 59.919 0.000 . 1 . . . . . 133 GLU CA . 50011 1 853 . 1 . 1 139 139 GLU CB C 13 29.256 0.000 . 1 . . . . . 133 GLU CB . 50011 1 854 . 1 . 1 140 140 ASP H H 1 8.260 0.008 . 1 . . . . . 134 ASP H . 50011 1 855 . 1 . 1 140 140 ASP C C 13 176.680 0.011 . 1 . . . . . 134 ASP C . 50011 1 856 . 1 . 1 140 140 ASP CA C 13 52.570 0.003 . 1 . . . . . 134 ASP CA . 50011 1 857 . 1 . 1 140 140 ASP CB C 13 40.056 0.000 . 1 . . . . . 134 ASP CB . 50011 1 858 . 1 . 1 140 140 ASP N N 15 114.125 0.074 . 1 . . . . . 134 ASP N . 50011 1 859 . 1 . 1 141 141 GLY H H 1 7.099 0.007 . 1 . . . . . 135 GLY H . 50011 1 860 . 1 . 1 141 141 GLY C C 13 174.484 0.003 . 1 . . . . . 135 GLY C . 50011 1 861 . 1 . 1 141 141 GLY CA C 13 44.439 0.019 . 1 . . . . . 135 GLY CA . 50011 1 862 . 1 . 1 141 141 GLY N N 15 104.172 0.082 . 1 . . . . . 135 GLY N . 50011 1 863 . 1 . 1 142 142 ASN H H 1 9.046 0.007 . 1 . . . . . 136 ASN H . 50011 1 864 . 1 . 1 142 142 ASN C C 13 175.266 0.012 . 1 . . . . . 136 ASN C . 50011 1 865 . 1 . 1 142 142 ASN CA C 13 55.556 0.001 . 1 . . . . . 136 ASN CA . 50011 1 866 . 1 . 1 142 142 ASN CB C 13 38.758 0.000 . 1 . . . . . 136 ASN CB . 50011 1 867 . 1 . 1 142 142 ASN N N 15 114.028 0.113 . 1 . . . . . 136 ASN N . 50011 1 868 . 1 . 1 143 143 ILE H H 1 7.151 0.006 . 1 . . . . . 137 ILE H . 50011 1 869 . 1 . 1 143 143 ILE HG21 H 1 0.151 0.017 . 1 . . . . . 137 ILE HG21 . 50011 1 870 . 1 . 1 143 143 ILE HG22 H 1 0.151 0.017 . 1 . . . . . 137 ILE HG22 . 50011 1 871 . 1 . 1 143 143 ILE HG23 H 1 0.151 0.017 . 1 . . . . . 137 ILE HG23 . 50011 1 872 . 1 . 1 143 143 ILE HD11 H 1 0.363 0.000 . 1 . . . . . 137 ILE HD11 . 50011 1 873 . 1 . 1 143 143 ILE HD12 H 1 0.363 0.000 . 1 . . . . . 137 ILE HD12 . 50011 1 874 . 1 . 1 143 143 ILE HD13 H 1 0.363 0.000 . 1 . . . . . 137 ILE HD13 . 50011 1 875 . 1 . 1 143 143 ILE C C 13 176.397 0.014 . 1 . . . . . 137 ILE C . 50011 1 876 . 1 . 1 143 143 ILE CA C 13 63.553 0.004 . 1 . . . . . 137 ILE CA . 50011 1 877 . 1 . 1 143 143 ILE CB C 13 36.309 0.000 . 1 . . . . . 137 ILE CB . 50011 1 878 . 1 . 1 143 143 ILE CG2 C 13 18.657 0.077 . 1 . . . . . 137 ILE CG2 . 50011 1 879 . 1 . 1 143 143 ILE CD1 C 13 13.271 0.000 . 1 . . . . . 137 ILE CD1 . 50011 1 880 . 1 . 1 143 143 ILE N N 15 116.082 0.087 . 1 . . . . . 137 ILE N . 50011 1 881 . 1 . 1 144 144 LEU H H 1 9.010 0.007 . 1 . . . . . 138 LEU H . 50011 1 882 . 1 . 1 144 144 LEU C C 13 178.482 0.006 . 1 . . . . . 138 LEU C . 50011 1 883 . 1 . 1 144 144 LEU CA C 13 56.649 0.002 . 1 . . . . . 138 LEU CA . 50011 1 884 . 1 . 1 144 144 LEU CB C 13 39.968 0.000 . 1 . . . . . 138 LEU CB . 50011 1 885 . 1 . 1 144 144 LEU N N 15 117.970 0.123 . 1 . . . . . 138 LEU N . 50011 1 886 . 1 . 1 145 145 GLY H H 1 7.033 0.007 . 1 . . . . . 139 GLY H . 50011 1 887 . 1 . 1 145 145 GLY C C 13 174.064 0.017 . 1 . . . . . 139 GLY C . 50011 1 888 . 1 . 1 145 145 GLY CA C 13 44.990 0.014 . 1 . . . . . 139 GLY CA . 50011 1 889 . 1 . 1 145 145 GLY N N 15 102.411 0.088 . 1 . . . . . 139 GLY N . 50011 1 890 . 1 . 1 146 146 HIS H H 1 7.393 0.006 . 1 . . . . . 140 HIS H . 50011 1 891 . 1 . 1 146 146 HIS C C 13 175.492 0.018 . 1 . . . . . 140 HIS C . 50011 1 892 . 1 . 1 146 146 HIS CA C 13 58.346 0.006 . 1 . . . . . 140 HIS CA . 50011 1 893 . 1 . 1 146 146 HIS CB C 13 28.548 0.000 . 1 . . . . . 140 HIS CB . 50011 1 894 . 1 . 1 146 146 HIS N N 15 115.643 0.125 . 1 . . . . . 140 HIS N . 50011 1 895 . 1 . 1 147 147 LYS H H 1 7.624 0.019 . 1 . . . . . 141 LYS H . 50011 1 896 . 1 . 1 147 147 LYS C C 13 175.530 0.008 . 1 . . . . . 141 LYS C . 50011 1 897 . 1 . 1 147 147 LYS CA C 13 55.016 0.001 . 1 . . . . . 141 LYS CA . 50011 1 898 . 1 . 1 147 147 LYS CB C 13 32.928 0.000 . 1 . . . . . 141 LYS CB . 50011 1 899 . 1 . 1 147 147 LYS N N 15 115.021 0.113 . 1 . . . . . 141 LYS N . 50011 1 900 . 1 . 1 148 148 LEU H H 1 7.383 0.009 . 1 . . . . . 142 LEU H . 50011 1 901 . 1 . 1 148 148 LEU C C 13 177.831 0.021 . 1 . . . . . 142 LEU C . 50011 1 902 . 1 . 1 148 148 LEU CA C 13 54.107 0.000 . 1 . . . . . 142 LEU CA . 50011 1 903 . 1 . 1 148 148 LEU CB C 13 41.850 0.000 . 1 . . . . . 142 LEU CB . 50011 1 904 . 1 . 1 148 148 LEU N N 15 116.910 0.099 . 1 . . . . . 142 LEU N . 50011 1 905 . 1 . 1 149 149 GLU H H 1 8.110 0.012 . 1 . . . . . 143 GLU H . 50011 1 906 . 1 . 1 149 149 GLU C C 13 176.919 0.000 . 1 . . . . . 143 GLU C . 50011 1 907 . 1 . 1 149 149 GLU CA C 13 56.653 0.000 . 1 . . . . . 143 GLU CA . 50011 1 908 . 1 . 1 149 149 GLU N N 15 121.364 0.078 . 1 . . . . . 143 GLU N . 50011 1 909 . 1 . 1 150 150 TYR C C 13 172.626 0.000 . 1 . . . . . 144 TYR C . 50011 1 910 . 1 . 1 150 150 TYR CA C 13 57.586 0.000 . 1 . . . . . 144 TYR CA . 50011 1 911 . 1 . 1 150 150 TYR CB C 13 36.198 0.000 . 1 . . . . . 144 TYR CB . 50011 1 912 . 1 . 1 151 151 ASN H H 1 7.988 0.007 . 1 . . . . . 145 ASN H . 50011 1 913 . 1 . 1 151 151 ASN C C 13 173.197 0.000 . 1 . . . . . 145 ASN C . 50011 1 914 . 1 . 1 151 151 ASN CA C 13 52.685 0.000 . 1 . . . . . 145 ASN CA . 50011 1 915 . 1 . 1 151 151 ASN N N 15 120.010 0.062 . 1 . . . . . 145 ASN N . 50011 1 916 . 1 . 1 152 152 PHE H H 1 8.579 0.011 . 1 . . . . . 146 PHE H . 50011 1 917 . 1 . 1 152 152 PHE C C 13 173.626 0.002 . 1 . . . . . 146 PHE C . 50011 1 918 . 1 . 1 152 152 PHE N N 15 120.465 0.151 . 1 . . . . . 146 PHE N . 50011 1 919 . 1 . 1 153 153 ASN H H 1 8.327 0.008 . 1 . . . . . 147 ASN H . 50011 1 920 . 1 . 1 153 153 ASN CA C 13 53.795 0.033 . 1 . . . . . 147 ASN CA . 50011 1 921 . 1 . 1 153 153 ASN N N 15 125.522 0.070 . 1 . . . . . 147 ASN N . 50011 1 922 . 1 . 1 154 154 SER C C 13 175.044 0.000 . 1 . . . . . 148 SER C . 50011 1 923 . 1 . 1 155 155 HIS H H 1 8.029 0.017 . 1 . . . . . 149 HIS H . 50011 1 924 . 1 . 1 155 155 HIS C C 13 175.978 0.000 . 1 . . . . . 149 HIS C . 50011 1 925 . 1 . 1 155 155 HIS N N 15 121.579 0.114 . 1 . . . . . 149 HIS N . 50011 1 926 . 1 . 1 158 158 TYR H H 1 8.888 0.011 . 1 . . . . . 152 TYR H . 50011 1 927 . 1 . 1 158 158 TYR C C 13 175.526 0.004 . 1 . . . . . 152 TYR C . 50011 1 928 . 1 . 1 158 158 TYR CA C 13 57.437 0.039 . 1 . . . . . 152 TYR CA . 50011 1 929 . 1 . 1 158 158 TYR N N 15 128.462 0.161 . 1 . . . . . 152 TYR N . 50011 1 930 . 1 . 1 159 159 ILE H H 1 8.928 0.009 . 1 . . . . . 153 ILE H . 50011 1 931 . 1 . 1 159 159 ILE HG21 H 1 0.693 0.000 . 1 . . . . . 153 ILE HG21 . 50011 1 932 . 1 . 1 159 159 ILE HG22 H 1 0.693 0.000 . 1 . . . . . 153 ILE HG22 . 50011 1 933 . 1 . 1 159 159 ILE HG23 H 1 0.693 0.000 . 1 . . . . . 153 ILE HG23 . 50011 1 934 . 1 . 1 159 159 ILE HD11 H 1 0.831 0.000 . 1 . . . . . 153 ILE HD11 . 50011 1 935 . 1 . 1 159 159 ILE HD12 H 1 0.831 0.000 . 1 . . . . . 153 ILE HD12 . 50011 1 936 . 1 . 1 159 159 ILE HD13 H 1 0.831 0.000 . 1 . . . . . 153 ILE HD13 . 50011 1 937 . 1 . 1 159 159 ILE C C 13 173.859 0.014 . 1 . . . . . 153 ILE C . 50011 1 938 . 1 . 1 159 159 ILE CA C 13 59.278 0.001 . 1 . . . . . 153 ILE CA . 50011 1 939 . 1 . 1 159 159 ILE CG2 C 13 18.146 0.000 . 1 . . . . . 153 ILE CG2 . 50011 1 940 . 1 . 1 159 159 ILE CD1 C 13 12.855 0.000 . 1 . . . . . 153 ILE CD1 . 50011 1 941 . 1 . 1 159 159 ILE N N 15 129.886 0.068 . 1 . . . . . 153 ILE N . 50011 1 942 . 1 . 1 160 160 THR H H 1 7.813 0.007 . 1 . . . . . 154 THR H . 50011 1 943 . 1 . 1 160 160 THR HG21 H 1 1.064 0.000 . 1 . . . . . 154 THR HG21 . 50011 1 944 . 1 . 1 160 160 THR HG22 H 1 1.064 0.000 . 1 . . . . . 154 THR HG22 . 50011 1 945 . 1 . 1 160 160 THR HG23 H 1 1.064 0.000 . 1 . . . . . 154 THR HG23 . 50011 1 946 . 1 . 1 160 160 THR C C 13 172.843 0.000 . 1 . . . . . 154 THR C . 50011 1 947 . 1 . 1 160 160 THR CA C 13 59.029 0.000 . 1 . . . . . 154 THR CA . 50011 1 948 . 1 . 1 160 160 THR CB C 13 72.299 0.000 . 1 . . . . . 154 THR CB . 50011 1 949 . 1 . 1 160 160 THR CG2 C 13 20.990 0.000 . 1 . . . . . 154 THR CG2 . 50011 1 950 . 1 . 1 160 160 THR N N 15 115.299 0.071 . 1 . . . . . 154 THR N . 50011 1 951 . 1 . 1 161 161 ALA H H 1 8.823 0.010 . 1 . . . . . 155 ALA H . 50011 1 952 . 1 . 1 161 161 ALA HB1 H 1 1.558 0.000 . 1 . . . . . 155 ALA HB1 . 50011 1 953 . 1 . 1 161 161 ALA HB2 H 1 1.558 0.000 . 1 . . . . . 155 ALA HB2 . 50011 1 954 . 1 . 1 161 161 ALA HB3 H 1 1.558 0.000 . 1 . . . . . 155 ALA HB3 . 50011 1 955 . 1 . 1 161 161 ALA C C 13 176.918 0.009 . 1 . . . . . 155 ALA C . 50011 1 956 . 1 . 1 161 161 ALA CA C 13 52.447 0.002 . 1 . . . . . 155 ALA CA . 50011 1 957 . 1 . 1 161 161 ALA CB C 13 20.329 0.000 . 1 . . . . . 155 ALA CB . 50011 1 958 . 1 . 1 161 161 ALA N N 15 124.392 0.123 . 1 . . . . . 155 ALA N . 50011 1 959 . 1 . 1 162 162 ASP H H 1 8.803 0.014 . 1 . . . . . 156 ASP H . 50011 1 960 . 1 . 1 162 162 ASP C C 13 176.586 0.008 . 1 . . . . . 156 ASP C . 50011 1 961 . 1 . 1 162 162 ASP N N 15 122.403 0.073 . 1 . . . . . 156 ASP N . 50011 1 962 . 1 . 1 164 164 GLN C C 13 177.304 0.003 . 1 . . . . . 158 GLN C . 50011 1 963 . 1 . 1 164 164 GLN CA C 13 58.513 0.000 . 1 . . . . . 158 GLN CA . 50011 1 964 . 1 . 1 164 164 GLN CB C 13 28.608 0.000 . 1 . . . . . 158 GLN CB . 50011 1 965 . 1 . 1 165 165 LYS H H 1 7.247 0.006 . 1 . . . . . 159 LYS H . 50011 1 966 . 1 . 1 165 165 LYS C C 13 175.635 0.003 . 1 . . . . . 159 LYS C . 50011 1 967 . 1 . 1 165 165 LYS CA C 13 55.060 0.002 . 1 . . . . . 159 LYS CA . 50011 1 968 . 1 . 1 165 165 LYS CB C 13 32.907 0.000 . 1 . . . . . 159 LYS CB . 50011 1 969 . 1 . 1 165 165 LYS N N 15 116.150 0.079 . 1 . . . . . 159 LYS N . 50011 1 970 . 1 . 1 166 166 ASN H H 1 7.842 0.009 . 1 . . . . . 160 ASN H . 50011 1 971 . 1 . 1 166 166 ASN C C 13 172.409 0.011 . 1 . . . . . 160 ASN C . 50011 1 972 . 1 . 1 166 166 ASN CA C 13 54.292 0.008 . 1 . . . . . 160 ASN CA . 50011 1 973 . 1 . 1 166 166 ASN CB C 13 38.362 0.000 . 1 . . . . . 160 ASN CB . 50011 1 974 . 1 . 1 166 166 ASN N N 15 118.086 0.135 . 1 . . . . . 160 ASN N . 50011 1 975 . 1 . 1 167 167 GLY H H 1 7.225 0.008 . 1 . . . . . 161 GLY H . 50011 1 976 . 1 . 1 167 167 GLY C C 13 173.186 0.005 . 1 . . . . . 161 GLY C . 50011 1 977 . 1 . 1 167 167 GLY CA C 13 45.337 0.061 . 1 . . . . . 161 GLY CA . 50011 1 978 . 1 . 1 167 167 GLY N N 15 99.409 0.085 . 1 . . . . . 161 GLY N . 50011 1 979 . 1 . 1 168 168 ILE H H 1 7.673 0.008 . 1 . . . . . 162 ILE H . 50011 1 980 . 1 . 1 168 168 ILE HG21 H 1 0.215 0.000 . 1 . . . . . 162 ILE HG21 . 50011 1 981 . 1 . 1 168 168 ILE HG22 H 1 0.215 0.000 . 1 . . . . . 162 ILE HG22 . 50011 1 982 . 1 . 1 168 168 ILE HG23 H 1 0.215 0.000 . 1 . . . . . 162 ILE HG23 . 50011 1 983 . 1 . 1 168 168 ILE HD11 H 1 0.671 0.000 . 1 . . . . . 162 ILE HD11 . 50011 1 984 . 1 . 1 168 168 ILE HD12 H 1 0.671 0.000 . 1 . . . . . 162 ILE HD12 . 50011 1 985 . 1 . 1 168 168 ILE HD13 H 1 0.671 0.000 . 1 . . . . . 162 ILE HD13 . 50011 1 986 . 1 . 1 168 168 ILE C C 13 174.544 0.015 . 1 . . . . . 162 ILE C . 50011 1 987 . 1 . 1 168 168 ILE CA C 13 58.045 0.006 . 1 . . . . . 162 ILE CA . 50011 1 988 . 1 . 1 168 168 ILE CB C 13 42.782 0.000 . 1 . . . . . 162 ILE CB . 50011 1 989 . 1 . 1 168 168 ILE CG2 C 13 19.205 0.000 . 1 . . . . . 162 ILE CG2 . 50011 1 990 . 1 . 1 168 168 ILE CD1 C 13 10.342 0.000 . 1 . . . . . 162 ILE CD1 . 50011 1 991 . 1 . 1 168 168 ILE N N 15 112.006 0.135 . 1 . . . . . 162 ILE N . 50011 1 992 . 1 . 1 169 169 LYS H H 1 9.044 0.012 . 1 . . . . . 163 LYS H . 50011 1 993 . 1 . 1 169 169 LYS C C 13 174.798 0.011 . 1 . . . . . 163 LYS C . 50011 1 994 . 1 . 1 169 169 LYS CA C 13 55.108 0.014 . 1 . . . . . 163 LYS CA . 50011 1 995 . 1 . 1 169 169 LYS CB C 13 36.763 0.000 . 1 . . . . . 163 LYS CB . 50011 1 996 . 1 . 1 169 169 LYS N N 15 119.777 0.144 . 1 . . . . . 163 LYS N . 50011 1 997 . 1 . 1 170 170 SER H H 1 8.434 0.008 . 1 . . . . . 164 SER H . 50011 1 998 . 1 . 1 170 170 SER C C 13 173.008 0.000 . 1 . . . . . 164 SER C . 50011 1 999 . 1 . 1 170 170 SER CA C 13 58.933 0.061 . 1 . . . . . 164 SER CA . 50011 1 1000 . 1 . 1 170 170 SER N N 15 111.950 0.108 . 1 . . . . . 164 SER N . 50011 1 1001 . 1 . 1 171 171 ASN H H 1 8.825 0.014 . 1 . . . . . 165 ASN H . 50011 1 1002 . 1 . 1 171 171 ASN N N 15 124.452 0.165 . 1 . . . . . 165 ASN N . 50011 1 1003 . 1 . 1 172 172 PHE H H 1 8.764 0.009 . 1 . . . . . 166 PHE H . 50011 1 1004 . 1 . 1 172 172 PHE N N 15 118.575 0.188 . 1 . . . . . 166 PHE N . 50011 1 1005 . 1 . 1 174 174 ILE HG21 H 1 -0.008 0.000 . 1 . . . . . 168 ILE HG21 . 50011 1 1006 . 1 . 1 174 174 ILE HG22 H 1 -0.008 0.000 . 1 . . . . . 168 ILE HG22 . 50011 1 1007 . 1 . 1 174 174 ILE HG23 H 1 -0.008 0.000 . 1 . . . . . 168 ILE HG23 . 50011 1 1008 . 1 . 1 174 174 ILE HD11 H 1 -0.036 0.000 . 1 . . . . . 168 ILE HD11 . 50011 1 1009 . 1 . 1 174 174 ILE HD12 H 1 -0.036 0.000 . 1 . . . . . 168 ILE HD12 . 50011 1 1010 . 1 . 1 174 174 ILE HD13 H 1 -0.036 0.000 . 1 . . . . . 168 ILE HD13 . 50011 1 1011 . 1 . 1 174 174 ILE CG2 C 13 16.301 0.000 . 1 . . . . . 168 ILE CG2 . 50011 1 1012 . 1 . 1 174 174 ILE CD1 C 13 7.231 0.000 . 1 . . . . . 168 ILE CD1 . 50011 1 1013 . 1 . 1 175 175 ARG CB C 13 31.265 0.000 . 1 . . . . . 169 ARG CB . 50011 1 1014 . 1 . 1 176 176 HIS H H 1 8.732 0.007 . 1 . . . . . 170 HIS H . 50011 1 1015 . 1 . 1 176 176 HIS C C 13 174.688 0.000 . 1 . . . . . 170 HIS C . 50011 1 1016 . 1 . 1 176 176 HIS CA C 13 54.622 0.000 . 1 . . . . . 170 HIS CA . 50011 1 1017 . 1 . 1 176 176 HIS CB C 13 30.197 0.000 . 1 . . . . . 170 HIS CB . 50011 1 1018 . 1 . 1 176 176 HIS N N 15 123.139 0.058 . 1 . . . . . 170 HIS N . 50011 1 1019 . 1 . 1 177 177 ASN H H 1 9.298 0.013 . 1 . . . . . 171 ASN H . 50011 1 1020 . 1 . 1 177 177 ASN C C 13 175.292 0.006 . 1 . . . . . 171 ASN C . 50011 1 1021 . 1 . 1 177 177 ASN CA C 13 55.052 0.017 . 1 . . . . . 171 ASN CA . 50011 1 1022 . 1 . 1 177 177 ASN CB C 13 38.317 0.000 . 1 . . . . . 171 ASN CB . 50011 1 1023 . 1 . 1 177 177 ASN N N 15 125.355 0.083 . 1 . . . . . 171 ASN N . 50011 1 1024 . 1 . 1 178 178 VAL H H 1 8.700 0.008 . 1 . . . . . 172 VAL H . 50011 1 1025 . 1 . 1 178 178 VAL HG11 H 1 0.990 0.009 . 2 . . . . . 172 VAL HG11 . 50011 1 1026 . 1 . 1 178 178 VAL HG12 H 1 0.990 0.009 . 2 . . . . . 172 VAL HG12 . 50011 1 1027 . 1 . 1 178 178 VAL HG13 H 1 0.990 0.009 . 2 . . . . . 172 VAL HG13 . 50011 1 1028 . 1 . 1 178 178 VAL HG21 H 1 0.791 0.000 . 2 . . . . . 172 VAL HG21 . 50011 1 1029 . 1 . 1 178 178 VAL HG22 H 1 0.791 0.000 . 2 . . . . . 172 VAL HG22 . 50011 1 1030 . 1 . 1 178 178 VAL HG23 H 1 0.791 0.000 . 2 . . . . . 172 VAL HG23 . 50011 1 1031 . 1 . 1 178 178 VAL C C 13 177.473 0.021 . 1 . . . . . 172 VAL C . 50011 1 1032 . 1 . 1 178 178 VAL CA C 13 61.600 0.003 . 1 . . . . . 172 VAL CA . 50011 1 1033 . 1 . 1 178 178 VAL CB C 13 31.871 0.000 . 1 . . . . . 172 VAL CB . 50011 1 1034 . 1 . 1 178 178 VAL CG1 C 13 23.669 0.039 . 2 . . . . . 172 VAL CG1 . 50011 1 1035 . 1 . 1 178 178 VAL CG2 C 13 23.610 0.000 . 2 . . . . . 172 VAL CG2 . 50011 1 1036 . 1 . 1 178 178 VAL N N 15 127.369 0.089 . 1 . . . . . 172 VAL N . 50011 1 1037 . 1 . 1 179 179 GLU H H 1 8.792 0.010 . 1 . . . . . 173 GLU H . 50011 1 1038 . 1 . 1 179 179 GLU C C 13 175.725 0.016 . 1 . . . . . 173 GLU C . 50011 1 1039 . 1 . 1 179 179 GLU CA C 13 59.459 0.005 . 1 . . . . . 173 GLU CA . 50011 1 1040 . 1 . 1 179 179 GLU CB C 13 29.822 0.000 . 1 . . . . . 173 GLU CB . 50011 1 1041 . 1 . 1 179 179 GLU N N 15 125.332 0.099 . 1 . . . . . 173 GLU N . 50011 1 1042 . 1 . 1 180 180 ASP H H 1 7.248 0.006 . 1 . . . . . 174 ASP H . 50011 1 1043 . 1 . 1 180 180 ASP C C 13 177.268 0.009 . 1 . . . . . 174 ASP C . 50011 1 1044 . 1 . 1 180 180 ASP CA C 13 53.585 0.011 . 1 . . . . . 174 ASP CA . 50011 1 1045 . 1 . 1 180 180 ASP CB C 13 40.589 0.000 . 1 . . . . . 174 ASP CB . 50011 1 1046 . 1 . 1 180 180 ASP N N 15 117.131 0.077 . 1 . . . . . 174 ASP N . 50011 1 1047 . 1 . 1 181 181 GLY H H 1 8.258 0.007 . 1 . . . . . 175 GLY H . 50011 1 1048 . 1 . 1 181 181 GLY C C 13 174.689 0.007 . 1 . . . . . 175 GLY C . 50011 1 1049 . 1 . 1 181 181 GLY CA C 13 45.391 0.037 . 1 . . . . . 175 GLY CA . 50011 1 1050 . 1 . 1 181 181 GLY N N 15 108.757 0.075 . 1 . . . . . 175 GLY N . 50011 1 1051 . 1 . 1 182 182 SER H H 1 8.073 0.006 . 1 . . . . . 176 SER H . 50011 1 1052 . 1 . 1 182 182 SER C C 13 172.726 0.010 . 1 . . . . . 176 SER C . 50011 1 1053 . 1 . 1 182 182 SER CA C 13 58.458 0.014 . 1 . . . . . 176 SER CA . 50011 1 1054 . 1 . 1 182 182 SER CB C 13 64.614 0.000 . 1 . . . . . 176 SER CB . 50011 1 1055 . 1 . 1 182 182 SER N N 15 117.275 0.076 . 1 . . . . . 176 SER N . 50011 1 1056 . 1 . 1 183 183 VAL H H 1 8.144 0.011 . 1 . . . . . 177 VAL H . 50011 1 1057 . 1 . 1 183 183 VAL HG11 H 1 0.823 0.000 . 2 . . . . . 177 VAL HG11 . 50011 1 1058 . 1 . 1 183 183 VAL HG12 H 1 0.823 0.000 . 2 . . . . . 177 VAL HG12 . 50011 1 1059 . 1 . 1 183 183 VAL HG13 H 1 0.823 0.000 . 2 . . . . . 177 VAL HG13 . 50011 1 1060 . 1 . 1 183 183 VAL HG21 H 1 0.825 0.000 . 2 . . . . . 177 VAL HG21 . 50011 1 1061 . 1 . 1 183 183 VAL HG22 H 1 0.825 0.000 . 2 . . . . . 177 VAL HG22 . 50011 1 1062 . 1 . 1 183 183 VAL HG23 H 1 0.825 0.000 . 2 . . . . . 177 VAL HG23 . 50011 1 1063 . 1 . 1 183 183 VAL C C 13 174.930 0.005 . 1 . . . . . 177 VAL C . 50011 1 1064 . 1 . 1 183 183 VAL CA C 13 61.276 0.004 . 1 . . . . . 177 VAL CA . 50011 1 1065 . 1 . 1 183 183 VAL CB C 13 35.615 0.000 . 1 . . . . . 177 VAL CB . 50011 1 1066 . 1 . 1 183 183 VAL CG1 C 13 21.389 0.000 . 2 . . . . . 177 VAL CG1 . 50011 1 1067 . 1 . 1 183 183 VAL CG2 C 13 21.506 0.000 . 2 . . . . . 177 VAL CG2 . 50011 1 1068 . 1 . 1 183 183 VAL N N 15 115.571 0.087 . 1 . . . . . 177 VAL N . 50011 1 1069 . 1 . 1 184 184 GLN H H 1 9.270 0.009 . 1 . . . . . 178 GLN H . 50011 1 1070 . 1 . 1 184 184 GLN C C 13 174.517 0.007 . 1 . . . . . 178 GLN C . 50011 1 1071 . 1 . 1 184 184 GLN CA C 13 52.933 0.002 . 1 . . . . . 178 GLN CA . 50011 1 1072 . 1 . 1 184 184 GLN CB C 13 31.277 0.000 . 1 . . . . . 178 GLN CB . 50011 1 1073 . 1 . 1 184 184 GLN N N 15 127.265 0.079 . 1 . . . . . 178 GLN N . 50011 1 1074 . 1 . 1 185 185 LEU H H 1 9.067 0.013 . 1 . . . . . 179 LEU H . 50011 1 1075 . 1 . 1 185 185 LEU C C 13 178.217 0.005 . 1 . . . . . 179 LEU C . 50011 1 1076 . 1 . 1 185 185 LEU CA C 13 55.279 0.005 . 1 . . . . . 179 LEU CA . 50011 1 1077 . 1 . 1 185 185 LEU CB C 13 43.897 0.000 . 1 . . . . . 179 LEU CB . 50011 1 1078 . 1 . 1 185 185 LEU N N 15 131.359 0.081 . 1 . . . . . 179 LEU N . 50011 1 1079 . 1 . 1 186 186 ALA H H 1 9.218 0.009 . 1 . . . . . 180 ALA H . 50011 1 1080 . 1 . 1 186 186 ALA HB1 H 1 0.898 0.000 . 1 . . . . . 180 ALA HB1 . 50011 1 1081 . 1 . 1 186 186 ALA HB2 H 1 0.898 0.000 . 1 . . . . . 180 ALA HB2 . 50011 1 1082 . 1 . 1 186 186 ALA HB3 H 1 0.898 0.000 . 1 . . . . . 180 ALA HB3 . 50011 1 1083 . 1 . 1 186 186 ALA C C 13 177.236 0.025 . 1 . . . . . 180 ALA C . 50011 1 1084 . 1 . 1 186 186 ALA CA C 13 51.024 0.018 . 1 . . . . . 180 ALA CA . 50011 1 1085 . 1 . 1 186 186 ALA CB C 13 21.681 0.000 . 1 . . . . . 180 ALA CB . 50011 1 1086 . 1 . 1 186 186 ALA N N 15 126.733 0.072 . 1 . . . . . 180 ALA N . 50011 1 1087 . 1 . 1 187 187 ASP H H 1 8.921 0.006 . 1 . . . . . 181 ASP H . 50011 1 1088 . 1 . 1 187 187 ASP C C 13 175.057 0.006 . 1 . . . . . 181 ASP C . 50011 1 1089 . 1 . 1 187 187 ASP CA C 13 55.639 0.079 . 1 . . . . . 181 ASP CA . 50011 1 1090 . 1 . 1 187 187 ASP CB C 13 42.196 0.000 . 1 . . . . . 181 ASP CB . 50011 1 1091 . 1 . 1 187 187 ASP N N 15 131.585 0.113 . 1 . . . . . 181 ASP N . 50011 1 1092 . 1 . 1 188 188 HIS H H 1 9.640 0.009 . 1 . . . . . 182 HIS H . 50011 1 1093 . 1 . 1 188 188 HIS C C 13 173.902 0.009 . 1 . . . . . 182 HIS C . 50011 1 1094 . 1 . 1 188 188 HIS CA C 13 55.489 0.000 . 1 . . . . . 182 HIS CA . 50011 1 1095 . 1 . 1 188 188 HIS CB C 13 30.172 0.000 . 1 . . . . . 182 HIS CB . 50011 1 1096 . 1 . 1 188 188 HIS N N 15 123.736 0.094 . 1 . . . . . 182 HIS N . 50011 1 1097 . 1 . 1 189 189 TYR H H 1 8.731 0.007 . 1 . . . . . 183 TYR H . 50011 1 1098 . 1 . 1 189 189 TYR C C 13 174.723 0.033 . 1 . . . . . 183 TYR C . 50011 1 1099 . 1 . 1 189 189 TYR CA C 13 57.581 0.000 . 1 . . . . . 183 TYR CA . 50011 1 1100 . 1 . 1 189 189 TYR CB C 13 40.030 0.000 . 1 . . . . . 183 TYR CB . 50011 1 1101 . 1 . 1 189 189 TYR N N 15 123.139 0.072 . 1 . . . . . 183 TYR N . 50011 1 1102 . 1 . 1 190 190 GLN H H 1 8.989 0.009 . 1 . . . . . 184 GLN H . 50011 1 1103 . 1 . 1 190 190 GLN C C 13 173.178 0.002 . 1 . . . . . 184 GLN C . 50011 1 1104 . 1 . 1 190 190 GLN CA C 13 53.882 0.008 . 1 . . . . . 184 GLN CA . 50011 1 1105 . 1 . 1 190 190 GLN CB C 13 34.024 0.000 . 1 . . . . . 184 GLN CB . 50011 1 1106 . 1 . 1 190 190 GLN N N 15 126.284 0.069 . 1 . . . . . 184 GLN N . 50011 1 1107 . 1 . 1 191 191 GLN H H 1 8.996 0.007 . 1 . . . . . 185 GLN H . 50011 1 1108 . 1 . 1 191 191 GLN C C 13 174.861 0.003 . 1 . . . . . 185 GLN C . 50011 1 1109 . 1 . 1 191 191 GLN CA C 13 55.047 0.007 . 1 . . . . . 185 GLN CA . 50011 1 1110 . 1 . 1 191 191 GLN CB C 13 33.454 0.000 . 1 . . . . . 185 GLN CB . 50011 1 1111 . 1 . 1 191 191 GLN N N 15 123.426 0.155 . 1 . . . . . 185 GLN N . 50011 1 1112 . 1 . 1 192 192 ASN H H 1 8.774 0.006 . 1 . . . . . 186 ASN H . 50011 1 1113 . 1 . 1 192 192 ASN C C 13 173.863 0.012 . 1 . . . . . 186 ASN C . 50011 1 1114 . 1 . 1 192 192 ASN CA C 13 52.601 0.009 . 1 . . . . . 186 ASN CA . 50011 1 1115 . 1 . 1 192 192 ASN CB C 13 41.637 0.000 . 1 . . . . . 186 ASN CB . 50011 1 1116 . 1 . 1 192 192 ASN N N 15 120.626 0.077 . 1 . . . . . 186 ASN N . 50011 1 1117 . 1 . 1 193 193 THR H H 1 8.599 0.007 . 1 . . . . . 187 THR H . 50011 1 1118 . 1 . 1 193 193 THR HG21 H 1 1.408 0.003 . 1 . . . . . 187 THR HG21 . 50011 1 1119 . 1 . 1 193 193 THR HG22 H 1 1.408 0.003 . 1 . . . . . 187 THR HG22 . 50011 1 1120 . 1 . 1 193 193 THR HG23 H 1 1.408 0.003 . 1 . . . . . 187 THR HG23 . 50011 1 1121 . 1 . 1 193 193 THR C C 13 171.523 0.000 . 1 . . . . . 187 THR C . 50011 1 1122 . 1 . 1 193 193 THR CA C 13 58.766 0.000 . 1 . . . . . 187 THR CA . 50011 1 1123 . 1 . 1 193 193 THR CG2 C 13 22.595 0.000 . 1 . . . . . 187 THR CG2 . 50011 1 1124 . 1 . 1 193 193 THR N N 15 113.671 0.083 . 1 . . . . . 187 THR N . 50011 1 1125 . 1 . 1 194 194 PRO C C 13 176.917 0.000 . 1 . . . . . 188 PRO C . 50011 1 1126 . 1 . 1 194 194 PRO CA C 13 63.940 0.000 . 1 . . . . . 188 PRO CA . 50011 1 1127 . 1 . 1 194 194 PRO CB C 13 32.522 0.000 . 1 . . . . . 188 PRO CB . 50011 1 1128 . 1 . 1 195 195 ILE H H 1 8.684 0.015 . 1 . . . . . 189 ILE H . 50011 1 1129 . 1 . 1 195 195 ILE HG21 H 1 0.880 0.004 . 1 . . . . . 189 ILE HG21 . 50011 1 1130 . 1 . 1 195 195 ILE HG22 H 1 0.880 0.004 . 1 . . . . . 189 ILE HG22 . 50011 1 1131 . 1 . 1 195 195 ILE HG23 H 1 0.880 0.004 . 1 . . . . . 189 ILE HG23 . 50011 1 1132 . 1 . 1 195 195 ILE HD11 H 1 0.929 0.000 . 1 . . . . . 189 ILE HD11 . 50011 1 1133 . 1 . 1 195 195 ILE HD12 H 1 0.929 0.000 . 1 . . . . . 189 ILE HD12 . 50011 1 1134 . 1 . 1 195 195 ILE HD13 H 1 0.929 0.000 . 1 . . . . . 189 ILE HD13 . 50011 1 1135 . 1 . 1 195 195 ILE C C 13 177.587 0.025 . 1 . . . . . 189 ILE C . 50011 1 1136 . 1 . 1 195 195 ILE CA C 13 64.309 0.004 . 1 . . . . . 189 ILE CA . 50011 1 1137 . 1 . 1 195 195 ILE CB C 13 39.059 0.000 . 1 . . . . . 189 ILE CB . 50011 1 1138 . 1 . 1 195 195 ILE CG2 C 13 17.024 0.020 . 1 . . . . . 189 ILE CG2 . 50011 1 1139 . 1 . 1 195 195 ILE CD1 C 13 13.729 0.000 . 1 . . . . . 189 ILE CD1 . 50011 1 1140 . 1 . 1 195 195 ILE N N 15 123.840 0.132 . 1 . . . . . 189 ILE N . 50011 1 1141 . 1 . 1 196 196 GLY H H 1 9.224 0.011 . 1 . . . . . 190 GLY H . 50011 1 1142 . 1 . 1 196 196 GLY C C 13 173.653 0.003 . 1 . . . . . 190 GLY C . 50011 1 1143 . 1 . 1 196 196 GLY CA C 13 44.296 0.046 . 1 . . . . . 190 GLY CA . 50011 1 1144 . 1 . 1 196 196 GLY N N 15 109.854 0.119 . 1 . . . . . 190 GLY N . 50011 1 1145 . 1 . 1 197 197 ASP H H 1 8.287 0.010 . 1 . . . . . 191 ASP H . 50011 1 1146 . 1 . 1 197 197 ASP C C 13 177.316 0.001 . 1 . . . . . 191 ASP C . 50011 1 1147 . 1 . 1 197 197 ASP CA C 13 53.894 0.010 . 1 . . . . . 191 ASP CA . 50011 1 1148 . 1 . 1 197 197 ASP CB C 13 41.685 0.000 . 1 . . . . . 191 ASP CB . 50011 1 1149 . 1 . 1 197 197 ASP N N 15 117.223 0.080 . 1 . . . . . 191 ASP N . 50011 1 1150 . 1 . 1 198 198 GLY H H 1 8.336 0.010 . 1 . . . . . 192 GLY H . 50011 1 1151 . 1 . 1 198 198 GLY C C 13 171.716 0.000 . 1 . . . . . 192 GLY C . 50011 1 1152 . 1 . 1 198 198 GLY CA C 13 44.696 0.000 . 1 . . . . . 192 GLY CA . 50011 1 1153 . 1 . 1 198 198 GLY N N 15 109.574 0.095 . 1 . . . . . 192 GLY N . 50011 1 1154 . 1 . 1 199 199 PRO C C 13 176.933 0.000 . 1 . . . . . 193 PRO C . 50011 1 1155 . 1 . 1 199 199 PRO CA C 13 63.253 0.000 . 1 . . . . . 193 PRO CA . 50011 1 1156 . 1 . 1 199 199 PRO CB C 13 31.821 0.000 . 1 . . . . . 193 PRO CB . 50011 1 1157 . 1 . 1 200 200 VAL H H 1 7.995 0.012 . 1 . . . . . 194 VAL H . 50011 1 1158 . 1 . 1 200 200 VAL HG11 H 1 0.863 0.000 . 2 . . . . . 194 VAL HG11 . 50011 1 1159 . 1 . 1 200 200 VAL HG12 H 1 0.863 0.000 . 2 . . . . . 194 VAL HG12 . 50011 1 1160 . 1 . 1 200 200 VAL HG13 H 1 0.863 0.000 . 2 . . . . . 194 VAL HG13 . 50011 1 1161 . 1 . 1 200 200 VAL HG21 H 1 0.800 0.000 . 2 . . . . . 194 VAL HG21 . 50011 1 1162 . 1 . 1 200 200 VAL HG22 H 1 0.800 0.000 . 2 . . . . . 194 VAL HG22 . 50011 1 1163 . 1 . 1 200 200 VAL HG23 H 1 0.800 0.000 . 2 . . . . . 194 VAL HG23 . 50011 1 1164 . 1 . 1 200 200 VAL C C 13 175.354 0.016 . 1 . . . . . 194 VAL C . 50011 1 1165 . 1 . 1 200 200 VAL CA C 13 59.861 0.013 . 1 . . . . . 194 VAL CA . 50011 1 1166 . 1 . 1 200 200 VAL CB C 13 35.141 0.000 . 1 . . . . . 194 VAL CB . 50011 1 1167 . 1 . 1 200 200 VAL CG1 C 13 18.841 0.000 . 2 . . . . . 194 VAL CG1 . 50011 1 1168 . 1 . 1 200 200 VAL CG2 C 13 21.711 0.000 . 2 . . . . . 194 VAL CG2 . 50011 1 1169 . 1 . 1 200 200 VAL N N 15 116.743 0.083 . 1 . . . . . 194 VAL N . 50011 1 1170 . 1 . 1 201 201 LEU H H 1 8.003 0.008 . 1 . . . . . 195 LEU H . 50011 1 1171 . 1 . 1 201 201 LEU HD11 H 1 0.779 0.000 . 1 . . . . . 195 LEU HD11 . 50011 1 1172 . 1 . 1 201 201 LEU HD12 H 1 0.779 0.000 . 1 . . . . . 195 LEU HD12 . 50011 1 1173 . 1 . 1 201 201 LEU HD13 H 1 0.779 0.000 . 1 . . . . . 195 LEU HD13 . 50011 1 1174 . 1 . 1 201 201 LEU C C 13 174.938 0.001 . 1 . . . . . 195 LEU C . 50011 1 1175 . 1 . 1 201 201 LEU CA C 13 54.027 0.019 . 1 . . . . . 195 LEU CA . 50011 1 1176 . 1 . 1 201 201 LEU CB C 13 41.148 0.000 . 1 . . . . . 195 LEU CB . 50011 1 1177 . 1 . 1 201 201 LEU CD1 C 13 22.974 0.000 . 1 . . . . . 195 LEU CD1 . 50011 1 1178 . 1 . 1 201 201 LEU N N 15 123.044 0.106 . 1 . . . . . 195 LEU N . 50011 1 1179 . 1 . 1 202 202 LEU H H 1 7.997 0.011 . 1 . . . . . 196 LEU H . 50011 1 1180 . 1 . 1 202 202 LEU C C 13 176.065 0.038 . 1 . . . . . 196 LEU C . 50011 1 1181 . 1 . 1 202 202 LEU CA C 13 50.551 0.000 . 1 . . . . . 196 LEU CA . 50011 1 1182 . 1 . 1 202 202 LEU N N 15 121.800 0.139 . 1 . . . . . 196 LEU N . 50011 1 1183 . 1 . 1 204 204 ASP H H 1 9.301 0.020 . 1 . . . . . 198 ASP H . 50011 1 1184 . 1 . 1 204 204 ASP C C 13 175.858 0.000 . 1 . . . . . 198 ASP C . 50011 1 1185 . 1 . 1 204 204 ASP CA C 13 53.989 0.000 . 1 . . . . . 198 ASP CA . 50011 1 1186 . 1 . 1 204 204 ASP CB C 13 41.636 0.000 . 1 . . . . . 198 ASP CB . 50011 1 1187 . 1 . 1 204 204 ASP N N 15 120.759 0.073 . 1 . . . . . 198 ASP N . 50011 1 1188 . 1 . 1 205 205 ASN H H 1 8.746 0.009 . 1 . . . . . 199 ASN H . 50011 1 1189 . 1 . 1 205 205 ASN C C 13 175.274 0.002 . 1 . . . . . 199 ASN C . 50011 1 1190 . 1 . 1 205 205 ASN CA C 13 54.090 0.000 . 1 . . . . . 199 ASN CA . 50011 1 1191 . 1 . 1 205 205 ASN CB C 13 37.784 0.000 . 1 . . . . . 199 ASN CB . 50011 1 1192 . 1 . 1 205 205 ASN N N 15 121.141 0.077 . 1 . . . . . 199 ASN N . 50011 1 1193 . 1 . 1 206 206 HIS H H 1 8.127 0.009 . 1 . . . . . 200 HIS H . 50011 1 1194 . 1 . 1 206 206 HIS C C 13 170.940 0.000 . 1 . . . . . 200 HIS C . 50011 1 1195 . 1 . 1 206 206 HIS CA C 13 56.154 0.005 . 1 . . . . . 200 HIS CA . 50011 1 1196 . 1 . 1 206 206 HIS CB C 13 28.969 0.000 . 1 . . . . . 200 HIS CB . 50011 1 1197 . 1 . 1 206 206 HIS N N 15 117.135 0.076 . 1 . . . . . 200 HIS N . 50011 1 1198 . 1 . 1 207 207 TYR H H 1 8.545 0.013 . 1 . . . . . 201 TYR H . 50011 1 1199 . 1 . 1 207 207 TYR C C 13 174.881 0.000 . 1 . . . . . 201 TYR C . 50011 1 1200 . 1 . 1 207 207 TYR N N 15 115.380 0.093 . 1 . . . . . 201 TYR N . 50011 1 1201 . 1 . 1 208 208 LEU C C 13 176.222 0.000 . 1 . . . . . 202 LEU C . 50011 1 1202 . 1 . 1 208 208 LEU CA C 13 53.316 0.000 . 1 . . . . . 202 LEU CA . 50011 1 1203 . 1 . 1 208 208 LEU CB C 13 42.822 0.000 . 1 . . . . . 202 LEU CB . 50011 1 1204 . 1 . 1 209 209 SER H H 1 9.166 0.009 . 1 . . . . . 203 SER H . 50011 1 1205 . 1 . 1 209 209 SER C C 13 175.095 0.000 . 1 . . . . . 203 SER C . 50011 1 1206 . 1 . 1 209 209 SER CA C 13 56.911 0.000 . 1 . . . . . 203 SER CA . 50011 1 1207 . 1 . 1 209 209 SER CB C 13 64.698 0.000 . 1 . . . . . 203 SER CB . 50011 1 1208 . 1 . 1 209 209 SER N N 15 118.276 0.111 . 1 . . . . . 203 SER N . 50011 1 1209 . 1 . 1 210 210 THR H H 1 8.401 0.008 . 1 . . . . . 204 THR H . 50011 1 1210 . 1 . 1 210 210 THR C C 13 173.989 0.000 . 1 . . . . . 204 THR C . 50011 1 1211 . 1 . 1 210 210 THR CA C 13 60.342 0.000 . 1 . . . . . 204 THR CA . 50011 1 1212 . 1 . 1 210 210 THR N N 15 117.788 0.073 . 1 . . . . . 204 THR N . 50011 1 1213 . 1 . 1 211 211 GLN CA C 13 56.635 0.000 . 1 . . . . . 205 GLN CA . 50011 1 1214 . 1 . 1 212 212 SER H H 1 9.046 0.013 . 1 . . . . . 206 SER H . 50011 1 1215 . 1 . 1 212 212 SER C C 13 172.816 0.004 . 1 . . . . . 206 SER C . 50011 1 1216 . 1 . 1 212 212 SER CA C 13 58.700 0.009 . 1 . . . . . 206 SER CA . 50011 1 1217 . 1 . 1 212 212 SER CB C 13 67.321 0.000 . 1 . . . . . 206 SER CB . 50011 1 1218 . 1 . 1 212 212 SER N N 15 119.149 0.092 . 1 . . . . . 206 SER N . 50011 1 1219 . 1 . 1 213 213 LYS H H 1 9.331 0.007 . 1 . . . . . 207 LYS H . 50011 1 1220 . 1 . 1 213 213 LYS C C 13 175.155 0.055 . 1 . . . . . 207 LYS C . 50011 1 1221 . 1 . 1 213 213 LYS CA C 13 55.480 0.006 . 1 . . . . . 207 LYS CA . 50011 1 1222 . 1 . 1 213 213 LYS CB C 13 35.659 0.000 . 1 . . . . . 207 LYS CB . 50011 1 1223 . 1 . 1 213 213 LYS N N 15 123.641 0.081 . 1 . . . . . 207 LYS N . 50011 1 1224 . 1 . 1 214 214 LEU H H 1 8.869 0.011 . 1 . . . . . 208 LEU H . 50011 1 1225 . 1 . 1 214 214 LEU C C 13 176.763 0.002 . 1 . . . . . 208 LEU C . 50011 1 1226 . 1 . 1 214 214 LEU CA C 13 54.633 0.011 . 1 . . . . . 208 LEU CA . 50011 1 1227 . 1 . 1 214 214 LEU CB C 13 42.730 0.000 . 1 . . . . . 208 LEU CB . 50011 1 1228 . 1 . 1 214 214 LEU N N 15 129.446 0.077 . 1 . . . . . 208 LEU N . 50011 1 1229 . 1 . 1 215 215 SER H H 1 9.485 0.009 . 1 . . . . . 209 SER H . 50011 1 1230 . 1 . 1 215 215 SER C C 13 175.048 0.000 . 1 . . . . . 209 SER C . 50011 1 1231 . 1 . 1 215 215 SER CA C 13 57.604 0.000 . 1 . . . . . 209 SER CA . 50011 1 1232 . 1 . 1 215 215 SER N N 15 115.505 0.092 . 1 . . . . . 209 SER N . 50011 1 1233 . 1 . 1 218 218 PRO C C 13 177.044 0.000 . 1 . . . . . 212 PRO C . 50011 1 1234 . 1 . 1 218 218 PRO CA C 13 64.362 0.000 . 1 . . . . . 212 PRO CA . 50011 1 1235 . 1 . 1 218 218 PRO CB C 13 32.406 0.000 . 1 . . . . . 212 PRO CB . 50011 1 1236 . 1 . 1 219 219 ASN H H 1 8.202 0.007 . 1 . . . . . 213 ASN H . 50011 1 1237 . 1 . 1 219 219 ASN C C 13 174.439 0.000 . 1 . . . . . 213 ASN C . 50011 1 1238 . 1 . 1 219 219 ASN CA C 13 53.156 0.000 . 1 . . . . . 213 ASN CA . 50011 1 1239 . 1 . 1 219 219 ASN CB C 13 39.503 0.000 . 1 . . . . . 213 ASN CB . 50011 1 1240 . 1 . 1 219 219 ASN N N 15 114.343 0.097 . 1 . . . . . 213 ASN N . 50011 1 1241 . 1 . 1 220 220 GLU H H 1 7.471 0.006 . 1 . . . . . 214 GLU H . 50011 1 1242 . 1 . 1 220 220 GLU C C 13 174.876 0.000 . 1 . . . . . 214 GLU C . 50011 1 1243 . 1 . 1 220 220 GLU CA C 13 55.084 0.000 . 1 . . . . . 214 GLU CA . 50011 1 1244 . 1 . 1 220 220 GLU N N 15 122.192 0.141 . 1 . . . . . 214 GLU N . 50011 1 1245 . 1 . 1 221 221 LYS C C 13 178.624 0.000 . 1 . . . . . 215 LYS C . 50011 1 1246 . 1 . 1 221 221 LYS CA C 13 56.725 0.000 . 1 . . . . . 215 LYS CA . 50011 1 1247 . 1 . 1 221 221 LYS CB C 13 33.030 0.000 . 1 . . . . . 215 LYS CB . 50011 1 1248 . 1 . 1 222 222 ARG H H 1 8.996 0.009 . 1 . . . . . 216 ARG H . 50011 1 1249 . 1 . 1 222 222 ARG C C 13 175.874 0.003 . 1 . . . . . 216 ARG C . 50011 1 1250 . 1 . 1 222 222 ARG CA C 13 56.583 0.080 . 1 . . . . . 216 ARG CA . 50011 1 1251 . 1 . 1 222 222 ARG CB C 13 30.796 0.000 . 1 . . . . . 216 ARG CB . 50011 1 1252 . 1 . 1 222 222 ARG N N 15 120.405 0.135 . 1 . . . . . 216 ARG N . 50011 1 1253 . 1 . 1 223 223 ASP H H 1 9.237 0.009 . 1 . . . . . 217 ASP H . 50011 1 1254 . 1 . 1 223 223 ASP C C 13 177.039 0.000 . 1 . . . . . 217 ASP C . 50011 1 1255 . 1 . 1 223 223 ASP CA C 13 55.738 0.002 . 1 . . . . . 217 ASP CA . 50011 1 1256 . 1 . 1 223 223 ASP N N 15 125.056 0.142 . 1 . . . . . 217 ASP N . 50011 1 1257 . 1 . 1 224 224 HIS H H 1 8.422 0.011 . 1 . . . . . 218 HIS H . 50011 1 1258 . 1 . 1 224 224 HIS C C 13 169.664 0.003 . 1 . . . . . 218 HIS C . 50011 1 1259 . 1 . 1 224 224 HIS CA C 13 56.673 0.001 . 1 . . . . . 218 HIS CA . 50011 1 1260 . 1 . 1 224 224 HIS CB C 13 33.401 0.000 . 1 . . . . . 218 HIS CB . 50011 1 1261 . 1 . 1 224 224 HIS N N 15 124.250 0.070 . 1 . . . . . 218 HIS N . 50011 1 1262 . 1 . 1 225 225 MET H H 1 7.766 0.007 . 1 . . . . . 219 MET H . 50011 1 1263 . 1 . 1 225 225 MET C C 13 174.316 0.018 . 1 . . . . . 219 MET C . 50011 1 1264 . 1 . 1 225 225 MET CA C 13 54.928 0.000 . 1 . . . . . 219 MET CA . 50011 1 1265 . 1 . 1 225 225 MET CB C 13 37.301 0.000 . 1 . . . . . 219 MET CB . 50011 1 1266 . 1 . 1 225 225 MET N N 15 116.145 0.104 . 1 . . . . . 219 MET N . 50011 1 1267 . 1 . 1 226 226 VAL H H 1 7.620 0.008 . 1 . . . . . 220 VAL H . 50011 1 1268 . 1 . 1 226 226 VAL HG11 H 1 0.965 0.000 . 2 . . . . . 220 VAL HG11 . 50011 1 1269 . 1 . 1 226 226 VAL HG12 H 1 0.965 0.000 . 2 . . . . . 220 VAL HG12 . 50011 1 1270 . 1 . 1 226 226 VAL HG13 H 1 0.965 0.000 . 2 . . . . . 220 VAL HG13 . 50011 1 1271 . 1 . 1 226 226 VAL HG21 H 1 0.857 0.000 . 2 . . . . . 220 VAL HG21 . 50011 1 1272 . 1 . 1 226 226 VAL HG22 H 1 0.857 0.000 . 2 . . . . . 220 VAL HG22 . 50011 1 1273 . 1 . 1 226 226 VAL HG23 H 1 0.857 0.000 . 2 . . . . . 220 VAL HG23 . 50011 1 1274 . 1 . 1 226 226 VAL C C 13 173.387 0.014 . 1 . . . . . 220 VAL C . 50011 1 1275 . 1 . 1 226 226 VAL CA C 13 62.703 0.004 . 1 . . . . . 220 VAL CA . 50011 1 1276 . 1 . 1 226 226 VAL CB C 13 31.279 0.000 . 1 . . . . . 220 VAL CB . 50011 1 1277 . 1 . 1 226 226 VAL CG1 C 13 21.489 0.000 . 2 . . . . . 220 VAL CG1 . 50011 1 1278 . 1 . 1 226 226 VAL CG2 C 13 20.848 0.000 . 2 . . . . . 220 VAL CG2 . 50011 1 1279 . 1 . 1 226 226 VAL N N 15 127.549 0.146 . 1 . . . . . 220 VAL N . 50011 1 1280 . 1 . 1 227 227 LEU H H 1 9.271 0.009 . 1 . . . . . 221 LEU H . 50011 1 1281 . 1 . 1 227 227 LEU C C 13 172.994 0.003 . 1 . . . . . 221 LEU C . 50011 1 1282 . 1 . 1 227 227 LEU CA C 13 53.412 0.004 . 1 . . . . . 221 LEU CA . 50011 1 1283 . 1 . 1 227 227 LEU CB C 13 48.230 0.000 . 1 . . . . . 221 LEU CB . 50011 1 1284 . 1 . 1 227 227 LEU N N 15 129.633 0.090 . 1 . . . . . 221 LEU N . 50011 1 1285 . 1 . 1 228 228 LEU H H 1 8.530 0.008 . 1 . . . . . 222 LEU H . 50011 1 1286 . 1 . 1 228 228 LEU C C 13 175.972 0.010 . 1 . . . . . 222 LEU C . 50011 1 1287 . 1 . 1 228 228 LEU CA C 13 53.685 0.120 . 1 . . . . . 222 LEU CA . 50011 1 1288 . 1 . 1 228 228 LEU CB C 13 44.922 0.000 . 1 . . . . . 222 LEU CB . 50011 1 1289 . 1 . 1 228 228 LEU N N 15 129.211 0.070 . 1 . . . . . 222 LEU N . 50011 1 1290 . 1 . 1 229 229 GLU H H 1 8.617 0.010 . 1 . . . . . 223 GLU H . 50011 1 1291 . 1 . 1 229 229 GLU C C 13 173.928 0.007 . 1 . . . . . 223 GLU C . 50011 1 1292 . 1 . 1 229 229 GLU CA C 13 54.125 0.000 . 1 . . . . . 223 GLU CA . 50011 1 1293 . 1 . 1 229 229 GLU CB C 13 33.986 0.000 . 1 . . . . . 223 GLU CB . 50011 1 1294 . 1 . 1 229 229 GLU N N 15 122.881 0.184 . 1 . . . . . 223 GLU N . 50011 1 1295 . 1 . 1 230 230 PHE H H 1 8.927 0.008 . 1 . . . . . 224 PHE H . 50011 1 1296 . 1 . 1 230 230 PHE C C 13 176.180 0.023 . 1 . . . . . 224 PHE C . 50011 1 1297 . 1 . 1 230 230 PHE CA C 13 55.978 0.013 . 1 . . . . . 224 PHE CA . 50011 1 1298 . 1 . 1 230 230 PHE CB C 13 42.052 0.000 . 1 . . . . . 224 PHE CB . 50011 1 1299 . 1 . 1 230 230 PHE N N 15 121.516 0.071 . 1 . . . . . 224 PHE N . 50011 1 1300 . 1 . 1 231 231 VAL H H 1 9.248 0.018 . 1 . . . . . 225 VAL H . 50011 1 1301 . 1 . 1 231 231 VAL HG11 H 1 0.626 0.000 . 2 . . . . . 225 VAL HG11 . 50011 1 1302 . 1 . 1 231 231 VAL HG12 H 1 0.626 0.000 . 2 . . . . . 225 VAL HG12 . 50011 1 1303 . 1 . 1 231 231 VAL HG13 H 1 0.626 0.000 . 2 . . . . . 225 VAL HG13 . 50011 1 1304 . 1 . 1 231 231 VAL HG21 H 1 0.571 0.000 . 2 . . . . . 225 VAL HG21 . 50011 1 1305 . 1 . 1 231 231 VAL HG22 H 1 0.571 0.000 . 2 . . . . . 225 VAL HG22 . 50011 1 1306 . 1 . 1 231 231 VAL HG23 H 1 0.571 0.000 . 2 . . . . . 225 VAL HG23 . 50011 1 1307 . 1 . 1 231 231 VAL C C 13 174.967 0.002 . 1 . . . . . 225 VAL C . 50011 1 1308 . 1 . 1 231 231 VAL CA C 13 61.308 0.010 . 1 . . . . . 225 VAL CA . 50011 1 1309 . 1 . 1 231 231 VAL CB C 13 35.128 0.000 . 1 . . . . . 225 VAL CB . 50011 1 1310 . 1 . 1 231 231 VAL CG1 C 13 22.720 0.000 . 2 . . . . . 225 VAL CG1 . 50011 1 1311 . 1 . 1 231 231 VAL CG2 C 13 20.793 0.000 . 2 . . . . . 225 VAL CG2 . 50011 1 1312 . 1 . 1 231 231 VAL N N 15 123.948 0.163 . 1 . . . . . 225 VAL N . 50011 1 1313 . 1 . 1 232 232 THR H H 1 8.327 0.010 . 1 . . . . . 226 THR H . 50011 1 1314 . 1 . 1 232 232 THR HG21 H 1 1.208 0.000 . 1 . . . . . 226 THR HG21 . 50011 1 1315 . 1 . 1 232 232 THR HG22 H 1 1.208 0.000 . 1 . . . . . 226 THR HG22 . 50011 1 1316 . 1 . 1 232 232 THR HG23 H 1 1.208 0.000 . 1 . . . . . 226 THR HG23 . 50011 1 1317 . 1 . 1 232 232 THR C C 13 172.339 0.010 . 1 . . . . . 226 THR C . 50011 1 1318 . 1 . 1 232 232 THR CA C 13 60.092 0.011 . 1 . . . . . 226 THR CA . 50011 1 1319 . 1 . 1 232 232 THR CB C 13 71.763 0.000 . 1 . . . . . 226 THR CB . 50011 1 1320 . 1 . 1 232 232 THR CG2 C 13 20.955 0.000 . 1 . . . . . 226 THR CG2 . 50011 1 1321 . 1 . 1 232 232 THR N N 15 120.214 0.084 . 1 . . . . . 226 THR N . 50011 1 1322 . 1 . 1 233 233 ALA H H 1 8.351 0.009 . 1 . . . . . 227 ALA H . 50011 1 1323 . 1 . 1 233 233 ALA HB1 H 1 0.419 0.000 . 1 . . . . . 227 ALA HB1 . 50011 1 1324 . 1 . 1 233 233 ALA HB2 H 1 0.419 0.000 . 1 . . . . . 227 ALA HB2 . 50011 1 1325 . 1 . 1 233 233 ALA HB3 H 1 0.419 0.000 . 1 . . . . . 227 ALA HB3 . 50011 1 1326 . 1 . 1 233 233 ALA C C 13 176.013 0.031 . 1 . . . . . 227 ALA C . 50011 1 1327 . 1 . 1 233 233 ALA CA C 13 51.501 0.002 . 1 . . . . . 227 ALA CA . 50011 1 1328 . 1 . 1 233 233 ALA CB C 13 19.626 0.000 . 1 . . . . . 227 ALA CB . 50011 1 1329 . 1 . 1 233 233 ALA N N 15 128.387 0.067 . 1 . . . . . 227 ALA N . 50011 1 1330 . 1 . 1 234 234 ALA H H 1 8.626 0.009 . 1 . . . . . 228 ALA H . 50011 1 1331 . 1 . 1 234 234 ALA HB1 H 1 1.064 0.000 . 1 . . . . . 228 ALA HB1 . 50011 1 1332 . 1 . 1 234 234 ALA HB2 H 1 1.064 0.000 . 1 . . . . . 228 ALA HB2 . 50011 1 1333 . 1 . 1 234 234 ALA HB3 H 1 1.064 0.000 . 1 . . . . . 228 ALA HB3 . 50011 1 1334 . 1 . 1 234 234 ALA C C 13 176.176 0.000 . 1 . . . . . 228 ALA C . 50011 1 1335 . 1 . 1 234 234 ALA CA C 13 51.977 0.000 . 1 . . . . . 228 ALA CA . 50011 1 1336 . 1 . 1 234 234 ALA CB C 13 21.879 0.000 . 1 . . . . . 228 ALA CB . 50011 1 1337 . 1 . 1 234 234 ALA N N 15 122.154 0.100 . 1 . . . . . 228 ALA N . 50011 1 1338 . 1 . 1 241 241 ASP C C 13 176.726 0.036 . 1 . . . . . 235 ASP C . 50011 1 1339 . 1 . 1 241 241 ASP CA C 13 55.085 0.000 . 1 . . . . . 235 ASP CA . 50011 1 1340 . 1 . 1 241 241 ASP CB C 13 41.124 0.000 . 1 . . . . . 235 ASP CB . 50011 1 1341 . 1 . 1 242 242 GLU H H 1 8.242 0.007 . 1 . . . . . 236 GLU H . 50011 1 1342 . 1 . 1 242 242 GLU CA C 13 57.350 0.000 . 1 . . . . . 236 GLU CA . 50011 1 1343 . 1 . 1 242 242 GLU N N 15 120.108 0.148 . 1 . . . . . 236 GLU N . 50011 1 stop_ save_