data_4330 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4330 _Entry.Title ; A Single-Chain T Cell Receptor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-04-09 _Entry.Accession_date 1999-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 B. Hare . J. . 4330 2 D. Wyss . F. . 4330 3 E. Reinherz . L. . 4330 4 G. Wagner . . . 4330 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4330 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 107 4330 '15N chemical shifts' 209 4330 '1H chemical shifts' 987 4330 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 . . 2000-10-02 . original BMRB 'Original BMRB release' 4330 1 . . 2005-01-21 . update BMRB 'Corrected the duplicate chemical shift for Gly 56 HA3' 4330 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4330 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 10360364 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structure, Specificity and CDR Mobility of a Class II Restricted T Cell Receptor. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 574 _Citation.Page_last 581 _Citation.Year 1999 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 B. Hare . J. . 4330 1 2 D. Wyss . F. . 4330 1 3 M. Osburne . S. . 4330 1 4 P. Kern . S. . 4330 1 5 E. Reinherz . L. . 4330 1 6 G. Wagner . . . 4330 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Immunoglobulin 4330 1 Immunoreceptor 4330 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TCR _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TCR _Assembly.Entry_ID 4330 _Assembly.ID 1 _Assembly.Name 'ALPHA-BETA T CELL RECEPTOR (TCR) (D10)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4330 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'TCR ab' 1 $TCR . . . native . . . . . 4330 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'ALPHA-BETA T CELL RECEPTOR (TCR) (D10)' system 4330 1 TCR abbreviation 4330 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'recognizes mhc/antigen complex' 4330 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TCR _Entity.Sf_category entity _Entity.Sf_framecode TCR _Entity.Entry_ID 4330 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'ALPHA-BETA T CELL RECEPTOR (TCR) (D10)' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AVTQSPRNKVAVTGGKVTLS CNQTNNHNNMYWYRQDTGHG LRLIHYSYGAGSTEKGDIPD GYKASRPSQENFSLILELAT PSQTSVYFCASGGQGRAEQF FGPGTRLTVLGSDYKDDDDK RSGGGGSGGGGSGGSGAQQQ VRQSPQSLTVWEGETTILNC SYEDSTFDYFPWYRQFPGKS PALLIAISLVSNKKEDGRFT IFFNKREKKLSLHITDSQPG DSATYFCAATGSFNKLTFGA GTRLAVSPY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 249 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 27762 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 1BWM . "A Single-Chain T Cell Receptor" . . . . . 99.60 249 100.00 100.00 0.00e+00 . . . . 4330 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ALPHA-BETA T CELL RECEPTOR (TCR) (D10)' common 4330 1 C415S variant 4330 1 tcr abbreviation 4330 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 4330 1 2 . VAL . 4330 1 3 . THR . 4330 1 4 . GLN . 4330 1 5 . SER . 4330 1 6 . PRO . 4330 1 7 . ARG . 4330 1 8 . ASN . 4330 1 9 . LYS . 4330 1 10 . VAL . 4330 1 11 . ALA . 4330 1 12 . VAL . 4330 1 13 . THR . 4330 1 14 . GLY . 4330 1 15 . GLY . 4330 1 16 . LYS . 4330 1 17 . VAL . 4330 1 18 . THR . 4330 1 19 . LEU . 4330 1 20 . SER . 4330 1 21 . CYS . 4330 1 22 . ASN . 4330 1 23 . GLN . 4330 1 24 . THR . 4330 1 25 . ASN . 4330 1 26 . ASN . 4330 1 27 . HIS . 4330 1 28 . ASN . 4330 1 29 . ASN . 4330 1 30 . MET . 4330 1 31 . TYR . 4330 1 32 . TRP . 4330 1 33 . TYR . 4330 1 34 . ARG . 4330 1 35 . GLN . 4330 1 36 . ASP . 4330 1 37 . THR . 4330 1 38 . GLY . 4330 1 39 . HIS . 4330 1 40 . GLY . 4330 1 41 . LEU . 4330 1 42 . ARG . 4330 1 43 . LEU . 4330 1 44 . ILE . 4330 1 45 . HIS . 4330 1 46 . TYR . 4330 1 47 . SER . 4330 1 48 . TYR . 4330 1 49 . GLY . 4330 1 50 . ALA . 4330 1 51 . GLY . 4330 1 52 . SER . 4330 1 53 . THR . 4330 1 54 . GLU . 4330 1 55 . LYS . 4330 1 56 . GLY . 4330 1 57 . ASP . 4330 1 58 . ILE . 4330 1 59 . PRO . 4330 1 60 . ASP . 4330 1 61 . GLY . 4330 1 62 . TYR . 4330 1 63 . LYS . 4330 1 64 . ALA . 4330 1 65 . SER . 4330 1 66 . ARG . 4330 1 67 . PRO . 4330 1 68 . SER . 4330 1 69 . GLN . 4330 1 70 . GLU . 4330 1 71 . ASN . 4330 1 72 . PHE . 4330 1 73 . SER . 4330 1 74 . LEU . 4330 1 75 . ILE . 4330 1 76 . LEU . 4330 1 77 . GLU . 4330 1 78 . LEU . 4330 1 79 . ALA . 4330 1 80 . THR . 4330 1 81 . PRO . 4330 1 82 . SER . 4330 1 83 . GLN . 4330 1 84 . THR . 4330 1 85 . SER . 4330 1 86 . VAL . 4330 1 87 . TYR . 4330 1 88 . PHE . 4330 1 89 . CYS . 4330 1 90 . ALA . 4330 1 91 . SER . 4330 1 92 . GLY . 4330 1 93 . GLY . 4330 1 94 . GLN . 4330 1 95 . GLY . 4330 1 96 . ARG . 4330 1 97 . ALA . 4330 1 98 . GLU . 4330 1 99 . GLN . 4330 1 100 . PHE . 4330 1 101 . PHE . 4330 1 102 . GLY . 4330 1 103 . PRO . 4330 1 104 . GLY . 4330 1 105 . THR . 4330 1 106 . ARG . 4330 1 107 . LEU . 4330 1 108 . THR . 4330 1 109 . VAL . 4330 1 110 . LEU . 4330 1 111 . GLY . 4330 1 112 . SER . 4330 1 113 . ASP . 4330 1 114 . TYR . 4330 1 115 . LYS . 4330 1 116 . ASP . 4330 1 117 . ASP . 4330 1 118 . ASP . 4330 1 119 . ASP . 4330 1 120 . LYS . 4330 1 121 . ARG . 4330 1 122 . SER . 4330 1 123 . GLY . 4330 1 124 . GLY . 4330 1 125 . GLY . 4330 1 126 . GLY . 4330 1 127 . SER . 4330 1 128 . GLY . 4330 1 129 . GLY . 4330 1 130 . GLY . 4330 1 131 . GLY . 4330 1 132 . SER . 4330 1 133 . GLY . 4330 1 134 . GLY . 4330 1 135 . SER . 4330 1 136 . GLY . 4330 1 137 . ALA . 4330 1 138 . GLN . 4330 1 139 . GLN . 4330 1 140 . GLN . 4330 1 141 . VAL . 4330 1 142 . ARG . 4330 1 143 . GLN . 4330 1 144 . SER . 4330 1 145 . PRO . 4330 1 146 . GLN . 4330 1 147 . SER . 4330 1 148 . LEU . 4330 1 149 . THR . 4330 1 150 . VAL . 4330 1 151 . TRP . 4330 1 152 . GLU . 4330 1 153 . GLY . 4330 1 154 . GLU . 4330 1 155 . THR . 4330 1 156 . THR . 4330 1 157 . ILE . 4330 1 158 . LEU . 4330 1 159 . ASN . 4330 1 160 . CYS . 4330 1 161 . SER . 4330 1 162 . TYR . 4330 1 163 . GLU . 4330 1 164 . ASP . 4330 1 165 . SER . 4330 1 166 . THR . 4330 1 167 . PHE . 4330 1 168 . ASP . 4330 1 169 . TYR . 4330 1 170 . PHE . 4330 1 171 . PRO . 4330 1 172 . TRP . 4330 1 173 . TYR . 4330 1 174 . ARG . 4330 1 175 . GLN . 4330 1 176 . PHE . 4330 1 177 . PRO . 4330 1 178 . GLY . 4330 1 179 . LYS . 4330 1 180 . SER . 4330 1 181 . PRO . 4330 1 182 . ALA . 4330 1 183 . LEU . 4330 1 184 . LEU . 4330 1 185 . ILE . 4330 1 186 . ALA . 4330 1 187 . ILE . 4330 1 188 . SER . 4330 1 189 . LEU . 4330 1 190 . VAL . 4330 1 191 . SER . 4330 1 192 . ASN . 4330 1 193 . LYS . 4330 1 194 . LYS . 4330 1 195 . GLU . 4330 1 196 . ASP . 4330 1 197 . GLY . 4330 1 198 . ARG . 4330 1 199 . PHE . 4330 1 200 . THR . 4330 1 201 . ILE . 4330 1 202 . PHE . 4330 1 203 . PHE . 4330 1 204 . ASN . 4330 1 205 . LYS . 4330 1 206 . ARG . 4330 1 207 . GLU . 4330 1 208 . LYS . 4330 1 209 . LYS . 4330 1 210 . LEU . 4330 1 211 . SER . 4330 1 212 . LEU . 4330 1 213 . HIS . 4330 1 214 . ILE . 4330 1 215 . THR . 4330 1 216 . ASP . 4330 1 217 . SER . 4330 1 218 . GLN . 4330 1 219 . PRO . 4330 1 220 . GLY . 4330 1 221 . ASP . 4330 1 222 . SER . 4330 1 223 . ALA . 4330 1 224 . THR . 4330 1 225 . TYR . 4330 1 226 . PHE . 4330 1 227 . CYS . 4330 1 228 . ALA . 4330 1 229 . ALA . 4330 1 230 . THR . 4330 1 231 . GLY . 4330 1 232 . SER . 4330 1 233 . PHE . 4330 1 234 . ASN . 4330 1 235 . LYS . 4330 1 236 . LEU . 4330 1 237 . THR . 4330 1 238 . PHE . 4330 1 239 . GLY . 4330 1 240 . ALA . 4330 1 241 . GLY . 4330 1 242 . THR . 4330 1 243 . ARG . 4330 1 244 . LEU . 4330 1 245 . ALA . 4330 1 246 . VAL . 4330 1 247 . SER . 4330 1 248 . PRO . 4330 1 249 . TYR . 4330 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 . ALA 1 1 4330 1 . VAL 2 2 4330 1 . THR 3 3 4330 1 . GLN 4 4 4330 1 . SER 5 5 4330 1 . PRO 6 6 4330 1 . ARG 7 7 4330 1 . ASN 8 8 4330 1 . LYS 9 9 4330 1 . VAL 10 10 4330 1 . ALA 11 11 4330 1 . VAL 12 12 4330 1 . THR 13 13 4330 1 . GLY 14 14 4330 1 . GLY 15 15 4330 1 . LYS 16 16 4330 1 . VAL 17 17 4330 1 . THR 18 18 4330 1 . LEU 19 19 4330 1 . SER 20 20 4330 1 . CYS 21 21 4330 1 . ASN 22 22 4330 1 . GLN 23 23 4330 1 . THR 24 24 4330 1 . ASN 25 25 4330 1 . ASN 26 26 4330 1 . HIS 27 27 4330 1 . ASN 28 28 4330 1 . ASN 29 29 4330 1 . MET 30 30 4330 1 . TYR 31 31 4330 1 . TRP 32 32 4330 1 . TYR 33 33 4330 1 . ARG 34 34 4330 1 . GLN 35 35 4330 1 . ASP 36 36 4330 1 . THR 37 37 4330 1 . GLY 38 38 4330 1 . HIS 39 39 4330 1 . GLY 40 40 4330 1 . LEU 41 41 4330 1 . ARG 42 42 4330 1 . LEU 43 43 4330 1 . ILE 44 44 4330 1 . HIS 45 45 4330 1 . TYR 46 46 4330 1 . SER 47 47 4330 1 . TYR 48 48 4330 1 . GLY 49 49 4330 1 . ALA 50 50 4330 1 . GLY 51 51 4330 1 . SER 52 52 4330 1 . THR 53 53 4330 1 . GLU 54 54 4330 1 . LYS 55 55 4330 1 . GLY 56 56 4330 1 . ASP 57 57 4330 1 . ILE 58 58 4330 1 . PRO 59 59 4330 1 . ASP 60 60 4330 1 . GLY 61 61 4330 1 . TYR 62 62 4330 1 . LYS 63 63 4330 1 . ALA 64 64 4330 1 . SER 65 65 4330 1 . ARG 66 66 4330 1 . PRO 67 67 4330 1 . SER 68 68 4330 1 . GLN 69 69 4330 1 . GLU 70 70 4330 1 . ASN 71 71 4330 1 . PHE 72 72 4330 1 . SER 73 73 4330 1 . LEU 74 74 4330 1 . ILE 75 75 4330 1 . LEU 76 76 4330 1 . GLU 77 77 4330 1 . LEU 78 78 4330 1 . ALA 79 79 4330 1 . THR 80 80 4330 1 . PRO 81 81 4330 1 . SER 82 82 4330 1 . GLN 83 83 4330 1 . THR 84 84 4330 1 . SER 85 85 4330 1 . VAL 86 86 4330 1 . TYR 87 87 4330 1 . PHE 88 88 4330 1 . CYS 89 89 4330 1 . ALA 90 90 4330 1 . SER 91 91 4330 1 . GLY 92 92 4330 1 . GLY 93 93 4330 1 . GLN 94 94 4330 1 . GLY 95 95 4330 1 . ARG 96 96 4330 1 . ALA 97 97 4330 1 . GLU 98 98 4330 1 . GLN 99 99 4330 1 . PHE 100 100 4330 1 . PHE 101 101 4330 1 . GLY 102 102 4330 1 . PRO 103 103 4330 1 . GLY 104 104 4330 1 . THR 105 105 4330 1 . ARG 106 106 4330 1 . LEU 107 107 4330 1 . THR 108 108 4330 1 . VAL 109 109 4330 1 . LEU 110 110 4330 1 . GLY 111 111 4330 1 . SER 112 112 4330 1 . ASP 113 113 4330 1 . TYR 114 114 4330 1 . LYS 115 115 4330 1 . ASP 116 116 4330 1 . ASP 117 117 4330 1 . ASP 118 118 4330 1 . ASP 119 119 4330 1 . LYS 120 120 4330 1 . ARG 121 121 4330 1 . SER 122 122 4330 1 . GLY 123 123 4330 1 . GLY 124 124 4330 1 . GLY 125 125 4330 1 . GLY 126 126 4330 1 . SER 127 127 4330 1 . GLY 128 128 4330 1 . GLY 129 129 4330 1 . GLY 130 130 4330 1 . GLY 131 131 4330 1 . SER 132 132 4330 1 . GLY 133 133 4330 1 . GLY 134 134 4330 1 . SER 135 135 4330 1 . GLY 136 136 4330 1 . ALA 137 137 4330 1 . GLN 138 138 4330 1 . GLN 139 139 4330 1 . GLN 140 140 4330 1 . VAL 141 141 4330 1 . ARG 142 142 4330 1 . GLN 143 143 4330 1 . SER 144 144 4330 1 . PRO 145 145 4330 1 . GLN 146 146 4330 1 . SER 147 147 4330 1 . LEU 148 148 4330 1 . THR 149 149 4330 1 . VAL 150 150 4330 1 . TRP 151 151 4330 1 . GLU 152 152 4330 1 . GLY 153 153 4330 1 . GLU 154 154 4330 1 . THR 155 155 4330 1 . THR 156 156 4330 1 . ILE 157 157 4330 1 . LEU 158 158 4330 1 . ASN 159 159 4330 1 . CYS 160 160 4330 1 . SER 161 161 4330 1 . TYR 162 162 4330 1 . GLU 163 163 4330 1 . ASP 164 164 4330 1 . SER 165 165 4330 1 . THR 166 166 4330 1 . PHE 167 167 4330 1 . ASP 168 168 4330 1 . TYR 169 169 4330 1 . PHE 170 170 4330 1 . PRO 171 171 4330 1 . TRP 172 172 4330 1 . TYR 173 173 4330 1 . ARG 174 174 4330 1 . GLN 175 175 4330 1 . PHE 176 176 4330 1 . PRO 177 177 4330 1 . GLY 178 178 4330 1 . LYS 179 179 4330 1 . SER 180 180 4330 1 . PRO 181 181 4330 1 . ALA 182 182 4330 1 . LEU 183 183 4330 1 . LEU 184 184 4330 1 . ILE 185 185 4330 1 . ALA 186 186 4330 1 . ILE 187 187 4330 1 . SER 188 188 4330 1 . LEU 189 189 4330 1 . VAL 190 190 4330 1 . SER 191 191 4330 1 . ASN 192 192 4330 1 . LYS 193 193 4330 1 . LYS 194 194 4330 1 . GLU 195 195 4330 1 . ASP 196 196 4330 1 . GLY 197 197 4330 1 . ARG 198 198 4330 1 . PHE 199 199 4330 1 . THR 200 200 4330 1 . ILE 201 201 4330 1 . PHE 202 202 4330 1 . PHE 203 203 4330 1 . ASN 204 204 4330 1 . LYS 205 205 4330 1 . ARG 206 206 4330 1 . GLU 207 207 4330 1 . LYS 208 208 4330 1 . LYS 209 209 4330 1 . LEU 210 210 4330 1 . SER 211 211 4330 1 . LEU 212 212 4330 1 . HIS 213 213 4330 1 . ILE 214 214 4330 1 . THR 215 215 4330 1 . ASP 216 216 4330 1 . SER 217 217 4330 1 . GLN 218 218 4330 1 . PRO 219 219 4330 1 . GLY 220 220 4330 1 . ASP 221 221 4330 1 . SER 222 222 4330 1 . ALA 223 223 4330 1 . THR 224 224 4330 1 . TYR 225 225 4330 1 . PHE 226 226 4330 1 . CYS 227 227 4330 1 . ALA 228 228 4330 1 . ALA 229 229 4330 1 . THR 230 230 4330 1 . GLY 231 231 4330 1 . SER 232 232 4330 1 . PHE 233 233 4330 1 . ASN 234 234 4330 1 . LYS 235 235 4330 1 . LEU 236 236 4330 1 . THR 237 237 4330 1 . PHE 238 238 4330 1 . GLY 239 239 4330 1 . ALA 240 240 4330 1 . GLY 241 241 4330 1 . THR 242 242 4330 1 . ARG 243 243 4330 1 . LEU 244 244 4330 1 . ALA 245 245 4330 1 . VAL 246 246 4330 1 . SER 247 247 4330 1 . PRO 248 248 4330 1 . TYR 249 249 4330 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4330 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $TCR . 10090 organism . 'Mus musculus' mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 4330 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 4330 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $TCR . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . . . . . . . . . . . 4330 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4330 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ALPHA-BETA T CELL RECEPTOR (TCR) (D10)' . . . 1 $TCR . . 1.0 . . mM . . . . 4330 1 2 'sodium acetate' . . . . . . . 20 . . mM . . . . 4330 1 stop_ save_ save_sample_two _Sample.Sf_category sample _Sample.Sf_framecode sample_two _Sample.Entry_ID 4330 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ALPHA-BETA T CELL RECEPTOR (TCR) (D10)' '[U-50% 2H]' . . 1 $TCR . . 1.0 . . mM . . . . 4330 2 2 'sodium acetate' . . . . . . . 20 . . mM . . . . 4330 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 4330 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 4330 1 pH 5.0 0.2 na 4330 1 pressure 1.0 . atm 4330 1 temperature 298 1 K 4330 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 4330 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 4330 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4330 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian UnityPlus . 500 . . . 4330 1 2 spectrometer_2 Varian UnityPlus . 750 . . . 4330 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4330 _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 . . . . . . . . . . . . . . . . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 4330 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4330 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 4330 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 4330 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 4330 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 4330 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 4330 1 . . 2 $sample_two . 4330 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.351 0.006 . . . . . . . . . . 4330 1 2 . 1 1 1 1 ALA HB1 H 1 1.422 0.003 . . . . . . . . . . 4330 1 3 . 1 1 1 1 ALA HB2 H 1 1.422 0.003 . . . . . . . . . . 4330 1 4 . 1 1 1 1 ALA HB3 H 1 1.422 0.003 . . . . . . . . . . 4330 1 5 . 1 1 1 1 ALA CB C 13 20.104 0.000 . . . . . . . . . . 4330 1 6 . 1 1 2 2 VAL N N 15 121.922 0.000 . . . . . . . . . . 4330 1 7 . 1 1 2 2 VAL H H 1 8.539 0.015 . . . . . . . . . . 4330 1 8 . 1 1 2 2 VAL HA H 1 4.795 0.017 . . . . . . . . . . 4330 1 9 . 1 1 2 2 VAL HB H 1 1.728 0.013 . . . . . . . . . . 4330 1 10 . 1 1 2 2 VAL HG11 H 1 0.916 0.009 . . . . . . . . . . 4330 1 11 . 1 1 2 2 VAL HG12 H 1 0.916 0.009 . . . . . . . . . . 4330 1 12 . 1 1 2 2 VAL HG13 H 1 0.916 0.009 . . . . . . . . . . 4330 1 13 . 1 1 2 2 VAL HG21 H 1 0.860 0.002 . . . . . . . . . . 4330 1 14 . 1 1 2 2 VAL HG22 H 1 0.860 0.002 . . . . . . . . . . 4330 1 15 . 1 1 2 2 VAL HG23 H 1 0.860 0.002 . . . . . . . . . . 4330 1 16 . 1 1 2 2 VAL CG1 C 13 21.115 0.002 . . . . . . . . . . 4330 1 17 . 1 1 2 2 VAL CG2 C 13 22.541 0.000 . . . . . . . . . . 4330 1 18 . 1 1 3 3 THR N N 15 118.931 0.000 . . . . . . . . . . 4330 1 19 . 1 1 3 3 THR H H 1 9.607 0.013 . . . . . . . . . . 4330 1 20 . 1 1 3 3 THR HA H 1 4.736 0.000 . . . . . . . . . . 4330 1 21 . 1 1 3 3 THR HB H 1 4.279 0.003 . . . . . . . . . . 4330 1 22 . 1 1 3 3 THR HG21 H 1 1.144 0.001 . . . . . . . . . . 4330 1 23 . 1 1 3 3 THR HG22 H 1 1.144 0.001 . . . . . . . . . . 4330 1 24 . 1 1 3 3 THR HG23 H 1 1.144 0.001 . . . . . . . . . . 4330 1 25 . 1 1 3 3 THR CG2 C 13 21.394 0.000 . . . . . . . . . . 4330 1 26 . 1 1 4 4 GLN N N 15 117.081 0.000 . . . . . . . . . . 4330 1 27 . 1 1 4 4 GLN H H 1 8.165 0.005 . . . . . . . . . . 4330 1 28 . 1 1 4 4 GLN HA H 1 5.454 0.003 . . . . . . . . . . 4330 1 29 . 1 1 5 5 SER N N 15 115.415 0.000 . . . . . . . . . . 4330 1 30 . 1 1 5 5 SER H H 1 8.535 0.001 . . . . . . . . . . 4330 1 31 . 1 1 5 5 SER HA H 1 4.620 0.000 . . . . . . . . . . 4330 1 32 . 1 1 5 5 SER HB3 H 1 3.706 0.000 . . . . . . . . . . 4330 1 33 . 1 1 9 9 LYS HA H 1 4.669 0.000 . . . . . . . . . . 4330 1 34 . 1 1 10 10 VAL N N 15 129.601 0.000 . . . . . . . . . . 4330 1 35 . 1 1 10 10 VAL H H 1 8.716 0.016 . . . . . . . . . . 4330 1 36 . 1 1 10 10 VAL HA H 1 4.978 0.004 . . . . . . . . . . 4330 1 37 . 1 1 10 10 VAL HB H 1 1.896 0.011 . . . . . . . . . . 4330 1 38 . 1 1 10 10 VAL HG11 H 1 0.893 0.001 . . . . . . . . . . 4330 1 39 . 1 1 10 10 VAL HG12 H 1 0.893 0.001 . . . . . . . . . . 4330 1 40 . 1 1 10 10 VAL HG13 H 1 0.893 0.001 . . . . . . . . . . 4330 1 41 . 1 1 10 10 VAL HG21 H 1 0.831 0.002 . . . . . . . . . . 4330 1 42 . 1 1 10 10 VAL HG22 H 1 0.831 0.002 . . . . . . . . . . 4330 1 43 . 1 1 10 10 VAL HG23 H 1 0.831 0.002 . . . . . . . . . . 4330 1 44 . 1 1 10 10 VAL CG1 C 13 21.231 0.001 . . . . . . . . . . 4330 1 45 . 1 1 10 10 VAL CG2 C 13 21.376 0.010 . . . . . . . . . . 4330 1 46 . 1 1 11 11 ALA N N 15 130.372 0.000 . . . . . . . . . . 4330 1 47 . 1 1 11 11 ALA H H 1 9.143 0.009 . . . . . . . . . . 4330 1 48 . 1 1 11 11 ALA HA H 1 4.788 0.012 . . . . . . . . . . 4330 1 49 . 1 1 11 11 ALA HB1 H 1 1.050 0.002 . . . . . . . . . . 4330 1 50 . 1 1 11 11 ALA HB2 H 1 1.050 0.002 . . . . . . . . . . 4330 1 51 . 1 1 11 11 ALA HB3 H 1 1.050 0.002 . . . . . . . . . . 4330 1 52 . 1 1 11 11 ALA CB C 13 23.119 0.000 . . . . . . . . . . 4330 1 53 . 1 1 12 12 VAL N N 15 115.477 0.000 . . . . . . . . . . 4330 1 54 . 1 1 12 12 VAL H H 1 7.993 0.008 . . . . . . . . . . 4330 1 55 . 1 1 12 12 VAL HA H 1 4.564 0.006 . . . . . . . . . . 4330 1 56 . 1 1 12 12 VAL HB H 1 2.034 0.009 . . . . . . . . . . 4330 1 57 . 1 1 12 12 VAL HG11 H 1 0.915 0.000 . . . . . . . . . . 4330 1 58 . 1 1 12 12 VAL HG12 H 1 0.915 0.000 . . . . . . . . . . 4330 1 59 . 1 1 12 12 VAL HG13 H 1 0.915 0.000 . . . . . . . . . . 4330 1 60 . 1 1 12 12 VAL HG21 H 1 0.797 0.004 . . . . . . . . . . 4330 1 61 . 1 1 12 12 VAL HG22 H 1 0.797 0.004 . . . . . . . . . . 4330 1 62 . 1 1 12 12 VAL HG23 H 1 0.797 0.004 . . . . . . . . . . 4330 1 63 . 1 1 12 12 VAL CG2 C 13 19.693 0.003 . . . . . . . . . . 4330 1 64 . 1 1 13 13 THR N N 15 119.565 0.000 . . . . . . . . . . 4330 1 65 . 1 1 13 13 THR H H 1 7.949 0.002 . . . . . . . . . . 4330 1 66 . 1 1 13 13 THR HA H 1 3.789 0.009 . . . . . . . . . . 4330 1 67 . 1 1 13 13 THR HG21 H 1 1.194 0.000 . . . . . . . . . . 4330 1 68 . 1 1 13 13 THR HG22 H 1 1.194 0.000 . . . . . . . . . . 4330 1 69 . 1 1 13 13 THR HG23 H 1 1.194 0.000 . . . . . . . . . . 4330 1 70 . 1 1 13 13 THR CG2 C 13 21.524 0.001 . . . . . . . . . . 4330 1 71 . 1 1 14 14 GLY N N 15 116.340 0.000 . . . . . . . . . . 4330 1 72 . 1 1 14 14 GLY H H 1 9.766 0.003 . . . . . . . . . . 4330 1 73 . 1 1 14 14 GLY HA3 H 1 4.339 0.000 . . . . . . . . . . 4330 1 74 . 1 1 15 15 GLY N N 15 109.446 0.000 . . . . . . . . . . 4330 1 75 . 1 1 15 15 GLY H H 1 8.360 0.005 . . . . . . . . . . 4330 1 76 . 1 1 15 15 GLY HA3 H 1 4.176 0.010 . . . . . . . . . . 4330 1 77 . 1 1 15 15 GLY HA2 H 1 3.592 0.011 . . . . . . . . . . 4330 1 78 . 1 1 16 16 LYS N N 15 119.332 0.000 . . . . . . . . . . 4330 1 79 . 1 1 16 16 LYS H H 1 7.945 0.003 . . . . . . . . . . 4330 1 80 . 1 1 16 16 LYS CA C 13 54.761 0.000 . . . . . . . . . . 4330 1 81 . 1 1 16 16 LYS HA H 1 5.096 0.022 . . . . . . . . . . 4330 1 82 . 1 1 16 16 LYS HB2 H 1 1.634 0.000 . 2 . . . . . . . . 4330 1 83 . 1 1 17 17 VAL N N 15 126.147 0.000 . . . . . . . . . . 4330 1 84 . 1 1 17 17 VAL H H 1 8.786 0.005 . . . . . . . . . . 4330 1 85 . 1 1 17 17 VAL HA H 1 4.236 0.001 . . . . . . . . . . 4330 1 86 . 1 1 17 17 VAL HB H 1 1.784 0.000 . . . . . . . . . . 4330 1 87 . 1 1 17 17 VAL HG11 H 1 0.614 0.001 . . . . . . . . . . 4330 1 88 . 1 1 17 17 VAL HG12 H 1 0.614 0.001 . . . . . . . . . . 4330 1 89 . 1 1 17 17 VAL HG13 H 1 0.614 0.001 . . . . . . . . . . 4330 1 90 . 1 1 17 17 VAL HG21 H 1 0.421 0.000 . . . . . . . . . . 4330 1 91 . 1 1 17 17 VAL HG22 H 1 0.421 0.000 . . . . . . . . . . 4330 1 92 . 1 1 17 17 VAL HG23 H 1 0.421 0.000 . . . . . . . . . . 4330 1 93 . 1 1 18 18 THR N N 15 122.169 0.000 . . . . . . . . . . 4330 1 94 . 1 1 18 18 THR H H 1 8.287 0.002 . . . . . . . . . . 4330 1 95 . 1 1 18 18 THR HA H 1 4.859 0.006 . . . . . . . . . . 4330 1 96 . 1 1 18 18 THR HB H 1 3.767 0.013 . . . . . . . . . . 4330 1 97 . 1 1 18 18 THR HG21 H 1 0.913 0.001 . . . . . . . . . . 4330 1 98 . 1 1 18 18 THR HG22 H 1 0.913 0.001 . . . . . . . . . . 4330 1 99 . 1 1 18 18 THR HG23 H 1 0.913 0.001 . . . . . . . . . . 4330 1 100 . 1 1 19 19 LEU N N 15 128.645 0.000 . . . . . . . . . . 4330 1 101 . 1 1 19 19 LEU H H 1 9.423 0.010 . . . . . . . . . . 4330 1 102 . 1 1 19 19 LEU HA H 1 4.697 0.013 . . . . . . . . . . 4330 1 103 . 1 1 19 19 LEU HB2 H 1 1.356 0.001 . 2 . . . . . . . . 4330 1 104 . 1 1 19 19 LEU CG C 13 27.325 0.002 . . . . . . . . . . 4330 1 105 . 1 1 19 19 LEU HG H 1 1.102 0.016 . . . . . . . . . . 4330 1 106 . 1 1 19 19 LEU HD11 H 1 0.433 0.018 . . . . . . . . . . 4330 1 107 . 1 1 19 19 LEU HD12 H 1 0.433 0.018 . . . . . . . . . . 4330 1 108 . 1 1 19 19 LEU HD13 H 1 0.433 0.018 . . . . . . . . . . 4330 1 109 . 1 1 19 19 LEU HD21 H 1 -0.046 0.009 . . . . . . . . . . 4330 1 110 . 1 1 19 19 LEU HD22 H 1 -0.046 0.009 . . . . . . . . . . 4330 1 111 . 1 1 19 19 LEU HD23 H 1 -0.046 0.009 . . . . . . . . . . 4330 1 112 . 1 1 19 19 LEU CD2 C 13 25.130 0.060 . . . . . . . . . . 4330 1 113 . 1 1 20 20 SER N N 15 116.895 0.000 . . . . . . . . . . 4330 1 114 . 1 1 20 20 SER H H 1 8.943 0.001 . . . . . . . . . . 4330 1 115 . 1 1 20 20 SER CA C 13 58.154 0.000 . . . . . . . . . . 4330 1 116 . 1 1 20 20 SER HA H 1 5.174 0.001 . . . . . . . . . . 4330 1 117 . 1 1 20 20 SER HB2 H 1 3.913 0.002 . . . . . . . . . . 4330 1 118 . 1 1 20 20 SER HB3 H 1 3.780 0.016 . . . . . . . . . . 4330 1 119 . 1 1 21 21 CYS N N 15 125.561 0.000 . . . . . . . . . . 4330 1 120 . 1 1 21 21 CYS H H 1 8.369 0.005 . . . . . . . . . . 4330 1 121 . 1 1 21 21 CYS HA H 1 5.461 0.002 . . . . . . . . . . 4330 1 122 . 1 1 21 21 CYS HB2 H 1 3.084 0.002 . 2 . . . . . . . . 4330 1 123 . 1 1 22 22 ASN N N 15 126.117 0.000 . . . . . . . . . . 4330 1 124 . 1 1 22 22 ASN H H 1 8.883 0.004 . . . . . . . . . . 4330 1 125 . 1 1 22 22 ASN HA H 1 6.006 0.000 . . . . . . . . . . 4330 1 126 . 1 1 22 22 ASN HB2 H 1 2.510 0.000 . . . . . . . . . . 4330 1 127 . 1 1 22 22 ASN HB3 H 1 2.455 0.002 . . . . . . . . . . 4330 1 128 . 1 1 23 23 GLN N N 15 119.116 0.000 . . . . . . . . . . 4330 1 129 . 1 1 23 23 GLN H H 1 9.290 0.003 . . . . . . . . . . 4330 1 130 . 1 1 23 23 GLN HA H 1 5.775 0.007 . . . . . . . . . . 4330 1 131 . 1 1 23 23 GLN HB2 H 1 1.850 0.000 . . . . . . . . . . 4330 1 132 . 1 1 23 23 GLN HB3 H 1 1.818 0.000 . . . . . . . . . . 4330 1 133 . 1 1 23 23 GLN HG2 H 1 2.338 0.002 . 2 . . . . . . . . 4330 1 134 . 1 1 24 24 THR N N 15 110.605 0.000 . . . . . . . . . . 4330 1 135 . 1 1 24 24 THR H H 1 8.317 0.003 . . . . . . . . . . 4330 1 136 . 1 1 24 24 THR HA H 1 4.594 0.001 . . . . . . . . . . 4330 1 137 . 1 1 24 24 THR HG21 H 1 1.057 0.001 . . . . . . . . . . 4330 1 138 . 1 1 24 24 THR HG22 H 1 1.057 0.001 . . . . . . . . . . 4330 1 139 . 1 1 24 24 THR HG23 H 1 1.057 0.001 . . . . . . . . . . 4330 1 140 . 1 1 25 25 ASN N N 15 117.975 0.000 . . . . . . . . . . 4330 1 141 . 1 1 25 25 ASN H H 1 7.082 0.002 . . . . . . . . . . 4330 1 142 . 1 1 25 25 ASN HA H 1 4.266 0.000 . . . . . . . . . . 4330 1 143 . 1 1 26 26 ASN N N 15 117.882 0.000 . . . . . . . . . . 4330 1 144 . 1 1 26 26 ASN H H 1 8.952 0.003 . . . . . . . . . . 4330 1 145 . 1 1 26 26 ASN HA H 1 4.068 0.000 . . . . . . . . . . 4330 1 146 . 1 1 27 27 HIS N N 15 117.728 0.000 . . . . . . . . . . 4330 1 147 . 1 1 27 27 HIS H H 1 8.007 0.005 . . . . . . . . . . 4330 1 148 . 1 1 27 27 HIS HA H 1 4.666 0.001 . . . . . . . . . . 4330 1 149 . 1 1 27 27 HIS HB2 H 1 3.213 0.002 . 2 . . . . . . . . 4330 1 150 . 1 1 28 28 ASN N N 15 118.314 0.000 . . . . . . . . . . 4330 1 151 . 1 1 28 28 ASN H H 1 8.988 0.001 . . . . . . . . . . 4330 1 152 . 1 1 28 28 ASN HA H 1 4.523 0.002 . . . . . . . . . . 4330 1 153 . 1 1 28 28 ASN HB2 H 1 2.977 0.000 . . . . . . . . . . 4330 1 154 . 1 1 28 28 ASN HB3 H 1 2.533 0.000 . . . . . . . . . . 4330 1 155 . 1 1 29 29 ASN N N 15 117.081 0.000 . . . . . . . . . . 4330 1 156 . 1 1 29 29 ASN H H 1 7.723 0.006 . . . . . . . . . . 4330 1 157 . 1 1 29 29 ASN CA C 13 52.065 0.003 . . . . . . . . . . 4330 1 158 . 1 1 29 29 ASN HA H 1 5.611 0.011 . . . . . . . . . . 4330 1 159 . 1 1 29 29 ASN HB2 H 1 2.979 0.005 . . . . . . . . . . 4330 1 160 . 1 1 29 29 ASN HB3 H 1 2.260 0.012 . . . . . . . . . . 4330 1 161 . 1 1 30 30 MET N N 15 117.173 0.000 . . . . . . . . . . 4330 1 162 . 1 1 30 30 MET H H 1 8.272 0.006 . . . . . . . . . . 4330 1 163 . 1 1 30 30 MET HA H 1 5.350 0.003 . . . . . . . . . . 4330 1 164 . 1 1 31 31 TYR N N 15 113.472 0.000 . . . . . . . . . . 4330 1 165 . 1 1 31 31 TYR H H 1 8.309 0.000 . . . . . . . . . . 4330 1 166 . 1 1 31 31 TYR HA H 1 5.608 0.004 . . . . . . . . . . 4330 1 167 . 1 1 31 31 TYR HB2 H 1 3.038 0.000 . . . . . . . . . . 4330 1 168 . 1 1 31 31 TYR HB3 H 1 2.831 0.000 . . . . . . . . . . 4330 1 169 . 1 1 31 31 TYR HD1 H 1 6.376 0.011 . 2 . . . . . . . . 4330 1 170 . 1 1 31 31 TYR HE1 H 1 6.618 0.000 . 2 . . . . . . . . 4330 1 171 . 1 1 32 32 TRP N N 15 118.902 0.000 . . . . . . . . . . 4330 1 172 . 1 1 32 32 TRP H H 1 8.412 0.002 . . . . . . . . . . 4330 1 173 . 1 1 32 32 TRP HA H 1 5.452 0.010 . . . . . . . . . . 4330 1 174 . 1 1 32 32 TRP HE3 H 1 7.477 0.000 . . . . . . . . . . 4330 1 175 . 1 1 33 33 TYR N N 15 120.319 0.000 . . . . . . . . . . 4330 1 176 . 1 1 33 33 TYR H H 1 9.849 0.003 . . . . . . . . . . 4330 1 177 . 1 1 33 33 TYR CA C 13 56.542 0.000 . . . . . . . . . . 4330 1 178 . 1 1 33 33 TYR HA H 1 5.776 0.010 . . . . . . . . . . 4330 1 179 . 1 1 33 33 TYR HB2 H 1 2.773 0.000 . 2 . . . . . . . . 4330 1 180 . 1 1 33 33 TYR HD1 H 1 6.591 0.006 . 2 . . . . . . . . 4330 1 181 . 1 1 33 33 TYR HE1 H 1 6.270 0.006 . 2 . . . . . . . . 4330 1 182 . 1 1 34 34 ARG N N 15 115.178 0.000 . . . . . . . . . . 4330 1 183 . 1 1 34 34 ARG H H 1 8.882 0.010 . . . . . . . . . . 4330 1 184 . 1 1 34 34 ARG HA H 1 5.376 0.007 . . . . . . . . . . 4330 1 185 . 1 1 34 34 ARG HB2 H 1 1.494 0.005 . 2 . . . . . . . . 4330 1 186 . 1 1 35 35 GLN N N 15 125.561 0.000 . . . . . . . . . . 4330 1 187 . 1 1 35 35 GLN H H 1 8.973 0.003 . . . . . . . . . . 4330 1 188 . 1 1 35 35 GLN HA H 1 5.056 0.014 . . . . . . . . . . 4330 1 189 . 1 1 36 36 ASP N N 15 123.773 0.000 . . . . . . . . . . 4330 1 190 . 1 1 36 36 ASP H H 1 7.887 0.001 . . . . . . . . . . 4330 1 191 . 1 1 36 36 ASP HA H 1 5.217 0.005 . . . . . . . . . . 4330 1 192 . 1 1 37 37 THR N N 15 122.513 0.000 . . . . . . . . . . 4330 1 193 . 1 1 37 37 THR H H 1 9.400 0.006 . . . . . . . . . . 4330 1 194 . 1 1 37 37 THR HA H 1 3.992 0.014 . . . . . . . . . . 4330 1 195 . 1 1 37 37 THR CB C 13 68.619 0.024 . . . . . . . . . . 4330 1 196 . 1 1 37 37 THR HB H 1 4.146 0.014 . . . . . . . . . . 4330 1 197 . 1 1 37 37 THR HG21 H 1 1.258 0.011 . . . . . . . . . . 4330 1 198 . 1 1 37 37 THR HG22 H 1 1.258 0.011 . . . . . . . . . . 4330 1 199 . 1 1 37 37 THR HG23 H 1 1.258 0.011 . . . . . . . . . . 4330 1 200 . 1 1 37 37 THR CG2 C 13 22.209 0.029 . . . . . . . . . . 4330 1 201 . 1 1 38 38 GLY N N 15 113.688 0.000 . . . . . . . . . . 4330 1 202 . 1 1 38 38 GLY H H 1 9.095 0.004 . . . . . . . . . . 4330 1 203 . 1 1 38 38 GLY HA2 H 1 3.657 0.000 . 2 . . . . . . . . 4330 1 204 . 1 1 39 39 HIS N N 15 116.301 0.000 . . . . . . . . . . 4330 1 205 . 1 1 39 39 HIS H H 1 8.161 0.005 . . . . . . . . . . 4330 1 206 . 1 1 39 39 HIS CA C 13 55.089 0.197 . . . . . . . . . . 4330 1 207 . 1 1 39 39 HIS HA H 1 4.948 0.011 . . . . . . . . . . 4330 1 208 . 1 1 39 39 HIS HB3 H 1 3.015 0.021 . . . . . . . . . . 4330 1 209 . 1 1 39 39 HIS HD2 H 1 6.923 0.019 . . . . . . . . . . 4330 1 210 . 1 1 39 39 HIS HE1 H 1 8.641 0.000 . . . . . . . . . . 4330 1 211 . 1 1 40 40 GLY N N 15 108.692 0.000 . . . . . . . . . . 4330 1 212 . 1 1 40 40 GLY H H 1 8.535 0.009 . . . . . . . . . . 4330 1 213 . 1 1 40 40 GLY HA3 H 1 4.271 0.001 . . . . . . . . . . 4330 1 214 . 1 1 40 40 GLY HA2 H 1 3.914 0.000 . . . . . . . . . . 4330 1 215 . 1 1 41 41 LEU N N 15 123.958 0.000 . . . . . . . . . . 4330 1 216 . 1 1 41 41 LEU H H 1 6.644 0.001 . . . . . . . . . . 4330 1 217 . 1 1 41 41 LEU CA C 13 53.892 0.000 . . . . . . . . . . 4330 1 218 . 1 1 41 41 LEU HA H 1 4.555 0.021 . . . . . . . . . . 4330 1 219 . 1 1 41 41 LEU HB2 H 1 0.224 0.006 . 2 . . . . . . . . 4330 1 220 . 1 1 41 41 LEU CG C 13 26.491 0.001 . . . . . . . . . . 4330 1 221 . 1 1 41 41 LEU HG H 1 0.150 0.010 . . . . . . . . . . 4330 1 222 . 1 1 41 41 LEU HD11 H 1 -0.351 0.010 . . . . . . . . . . 4330 1 223 . 1 1 41 41 LEU HD12 H 1 -0.351 0.010 . . . . . . . . . . 4330 1 224 . 1 1 41 41 LEU HD13 H 1 -0.351 0.010 . . . . . . . . . . 4330 1 225 . 1 1 41 41 LEU HD21 H 1 -1.445 0.011 . . . . . . . . . . 4330 1 226 . 1 1 41 41 LEU HD22 H 1 -1.445 0.011 . . . . . . . . . . 4330 1 227 . 1 1 41 41 LEU HD23 H 1 -1.445 0.011 . . . . . . . . . . 4330 1 228 . 1 1 41 41 LEU CD1 C 13 23.656 0.000 . . . . . . . . . . 4330 1 229 . 1 1 41 41 LEU CD2 C 13 23.076 0.004 . . . . . . . . . . 4330 1 230 . 1 1 42 42 ARG N N 15 120.411 0.000 . . . . . . . . . . 4330 1 231 . 1 1 42 42 ARG H H 1 8.659 0.003 . . . . . . . . . . 4330 1 232 . 1 1 42 42 ARG HA H 1 4.845 0.004 . . . . . . . . . . 4330 1 233 . 1 1 43 43 LEU N N 15 126.456 0.000 . . . . . . . . . . 4330 1 234 . 1 1 43 43 LEU H H 1 9.310 0.002 . . . . . . . . . . 4330 1 235 . 1 1 43 43 LEU HA H 1 4.168 0.014 . . . . . . . . . . 4330 1 236 . 1 1 43 43 LEU HB2 H 1 1.938 0.004 . . . . . . . . . . 4330 1 237 . 1 1 43 43 LEU HB3 H 1 1.630 0.013 . . . . . . . . . . 4330 1 238 . 1 1 43 43 LEU HG H 1 1.172 0.000 . . . . . . . . . . 4330 1 239 . 1 1 43 43 LEU HD11 H 1 0.656 0.004 . . . . . . . . . . 4330 1 240 . 1 1 43 43 LEU HD12 H 1 0.656 0.004 . . . . . . . . . . 4330 1 241 . 1 1 43 43 LEU HD13 H 1 0.656 0.004 . . . . . . . . . . 4330 1 242 . 1 1 43 43 LEU HD21 H 1 0.832 0.005 . . . . . . . . . . 4330 1 243 . 1 1 43 43 LEU HD22 H 1 0.832 0.005 . . . . . . . . . . 4330 1 244 . 1 1 43 43 LEU HD23 H 1 0.832 0.005 . . . . . . . . . . 4330 1 245 . 1 1 43 43 LEU CD1 C 13 26.777 0.001 . . . . . . . . . . 4330 1 246 . 1 1 43 43 LEU CD2 C 13 25.024 1.753 . . . . . . . . . . 4330 1 247 . 1 1 44 44 ILE N N 15 110.943 0.000 . . . . . . . . . . 4330 1 248 . 1 1 44 44 ILE H H 1 7.127 0.009 . . . . . . . . . . 4330 1 249 . 1 1 44 44 ILE CA C 13 55.045 0.000 . . . . . . . . . . 4330 1 250 . 1 1 44 44 ILE HA H 1 5.325 0.019 . . . . . . . . . . 4330 1 251 . 1 1 44 44 ILE HB H 1 1.947 0.000 . . . . . . . . . . 4330 1 252 . 1 1 44 44 ILE HG21 H 1 0.637 0.001 . . . . . . . . . . 4330 1 253 . 1 1 44 44 ILE HG22 H 1 0.637 0.001 . . . . . . . . . . 4330 1 254 . 1 1 44 44 ILE HG23 H 1 0.637 0.001 . . . . . . . . . . 4330 1 255 . 1 1 44 44 ILE HG12 H 1 1.689 0.002 . . . . . . . . . . 4330 1 256 . 1 1 44 44 ILE HG13 H 1 1.194 0.000 . . . . . . . . . . 4330 1 257 . 1 1 44 44 ILE HD11 H 1 0.371 0.007 . . . . . . . . . . 4330 1 258 . 1 1 44 44 ILE HD12 H 1 0.371 0.007 . . . . . . . . . . 4330 1 259 . 1 1 44 44 ILE HD13 H 1 0.371 0.007 . . . . . . . . . . 4330 1 260 . 1 1 44 44 ILE CD1 C 13 14.878 0.001 . . . . . . . . . . 4330 1 261 . 1 1 45 45 HIS N N 15 131.143 0.000 . . . . . . . . . . 4330 1 262 . 1 1 45 45 HIS H H 1 9.416 0.006 . . . . . . . . . . 4330 1 263 . 1 1 45 45 HIS HA H 1 5.780 0.000 . . . . . . . . . . 4330 1 264 . 1 1 46 46 TYR N N 15 122.212 0.000 . . . . . . . . . . 4330 1 265 . 1 1 46 46 TYR H H 1 8.490 0.001 . . . . . . . . . . 4330 1 266 . 1 1 46 46 TYR CA C 13 55.838 0.003 . . . . . . . . . . 4330 1 267 . 1 1 46 46 TYR HA H 1 5.320 0.000 . . . . . . . . . . 4330 1 268 . 1 1 46 46 TYR HB2 H 1 3.091 0.000 . . . . . . . . . . 4330 1 269 . 1 1 46 46 TYR HB3 H 1 2.849 0.000 . . . . . . . . . . 4330 1 270 . 1 1 46 46 TYR HD1 H 1 6.369 0.006 . 2 . . . . . . . . 4330 1 271 . 1 1 47 47 SER H H 1 7.991 0.000 . . . . . . . . . . 4330 1 272 . 1 1 47 47 SER HA H 1 4.406 0.005 . . . . . . . . . . 4330 1 273 . 1 1 47 47 SER CB C 13 65.185 0.001 . . . . . . . . . . 4330 1 274 . 1 1 47 47 SER HB2 H 1 3.735 0.004 . 2 . . . . . . . . 4330 1 275 . 1 1 48 48 TYR N N 15 126.518 0.000 . . . . . . . . . . 4330 1 276 . 1 1 48 48 TYR H H 1 8.960 0.004 . . . . . . . . . . 4330 1 277 . 1 1 48 48 TYR CA C 13 55.165 0.002 . . . . . . . . . . 4330 1 278 . 1 1 48 48 TYR HA H 1 5.307 0.013 . . . . . . . . . . 4330 1 279 . 1 1 48 48 TYR HB2 H 1 3.250 0.008 . . . . . . . . . . 4330 1 280 . 1 1 48 48 TYR HB3 H 1 2.864 0.002 . . . . . . . . . . 4330 1 281 . 1 1 48 48 TYR HD1 H 1 6.424 0.002 . 2 . . . . . . . . 4330 1 282 . 1 1 48 48 TYR HE1 H 1 7.092 0.002 . 2 . . . . . . . . 4330 1 283 . 1 1 49 49 GLY N N 15 106.009 0.000 . . . . . . . . . . 4330 1 284 . 1 1 49 49 GLY H H 1 7.467 0.004 . . . . . . . . . . 4330 1 285 . 1 1 49 49 GLY HA3 H 1 4.132 0.000 . . . . . . . . . . 4330 1 286 . 1 1 49 49 GLY HA2 H 1 3.818 0.001 . . . . . . . . . . 4330 1 287 . 1 1 50 50 ALA N N 15 121.645 0.000 . . . . . . . . . . 4330 1 288 . 1 1 50 50 ALA H H 1 8.681 0.005 . . . . . . . . . . 4330 1 289 . 1 1 50 50 ALA HB1 H 1 1.084 0.006 . . . . . . . . . . 4330 1 290 . 1 1 50 50 ALA HB2 H 1 1.084 0.006 . . . . . . . . . . 4330 1 291 . 1 1 50 50 ALA HB3 H 1 1.084 0.006 . . . . . . . . . . 4330 1 292 . 1 1 50 50 ALA CB C 13 17.984 0.000 . . . . . . . . . . 4330 1 293 . 1 1 51 51 GLY N N 15 110.820 0.000 . . . . . . . . . . 4330 1 294 . 1 1 51 51 GLY H H 1 8.870 0.006 . . . . . . . . . . 4330 1 295 . 1 1 51 51 GLY HA3 H 1 4.198 0.000 . . . . . . . . . . 4330 1 296 . 1 1 51 51 GLY HA2 H 1 3.781 0.001 . . . . . . . . . . 4330 1 297 . 1 1 52 52 SER N N 15 114.675 0.000 . . . . . . . . . . 4330 1 298 . 1 1 52 52 SER H H 1 8.012 0.003 . . . . . . . . . . 4330 1 299 . 1 1 52 52 SER HA H 1 4.976 0.008 . . . . . . . . . . 4330 1 300 . 1 1 52 52 SER CB C 13 64.970 0.000 . . . . . . . . . . 4330 1 301 . 1 1 52 52 SER HB2 H 1 3.715 0.009 . . . . . . . . . . 4330 1 302 . 1 1 53 53 THR N N 15 115.592 0.000 . . . . . . . . . . 4330 1 303 . 1 1 53 53 THR H H 1 8.355 0.010 . . . . . . . . . . 4330 1 304 . 1 1 53 53 THR CA C 13 60.996 0.001 . . . . . . . . . . 4330 1 305 . 1 1 53 53 THR HA H 1 4.182 0.018 . . . . . . . . . . 4330 1 306 . 1 1 53 53 THR HG21 H 1 1.087 0.010 . . . . . . . . . . 4330 1 307 . 1 1 53 53 THR HG22 H 1 1.087 0.010 . . . . . . . . . . 4330 1 308 . 1 1 53 53 THR HG23 H 1 1.087 0.010 . . . . . . . . . . 4330 1 309 . 1 1 53 53 THR CG2 C 13 21.958 0.000 . . . . . . . . . . 4330 1 310 . 1 1 54 54 GLU N N 15 121.275 0.000 . . . . . . . . . . 4330 1 311 . 1 1 54 54 GLU H H 1 8.840 0.006 . . . . . . . . . . 4330 1 312 . 1 1 54 54 GLU HA H 1 4.439 0.000 . . . . . . . . . . 4330 1 313 . 1 1 54 54 GLU CB C 13 31.904 0.003 . . . . . . . . . . 4330 1 314 . 1 1 54 54 GLU HB2 H 1 1.231 0.000 . . . . . . . . . . 4330 1 315 . 1 1 54 54 GLU HB3 H 1 0.057 0.014 . . . . . . . . . . 4330 1 316 . 1 1 54 54 GLU HG2 H 1 1.742 0.009 . 2 . . . . . . . . 4330 1 317 . 1 1 55 55 LYS N N 15 117.389 0.000 . . . . . . . . . . 4330 1 318 . 1 1 55 55 LYS H H 1 9.516 0.004 . . . . . . . . . . 4330 1 319 . 1 1 55 55 LYS CA C 13 55.833 0.022 . . . . . . . . . . 4330 1 320 . 1 1 55 55 LYS HA H 1 5.333 0.015 . . . . . . . . . . 4330 1 321 . 1 1 55 55 LYS HB2 H 1 2.277 0.008 . . . . . . . . . . 4330 1 322 . 1 1 55 55 LYS HB3 H 1 1.817 0.000 . . . . . . . . . . 4330 1 323 . 1 1 55 55 LYS HZ1 H 1 7.147 0.003 . . . . . . . . . . 4330 1 324 . 1 1 55 55 LYS HZ2 H 1 7.147 0.003 . . . . . . . . . . 4330 1 325 . 1 1 55 55 LYS HZ3 H 1 7.147 0.003 . . . . . . . . . . 4330 1 326 . 1 1 56 56 GLY N N 15 109.124 0.000 . . . . . . . . . . 4330 1 327 . 1 1 56 56 GLY H H 1 7.752 0.003 . . . . . . . . . . 4330 1 328 . 1 1 56 56 GLY CA C 13 56.685 0.000 . . . . . . . . . . 4330 1 329 . 1 1 56 56 GLY HA3 H 1 5.083 0.006 . . . . . . . . . . 4330 1 330 . 1 1 56 56 GLY HA2 H 1 4.494 0.001 . . . . . . . . . . 4330 1 331 . 1 1 57 57 ASP N N 15 120.812 0.000 . . . . . . . . . . 4330 1 332 . 1 1 57 57 ASP H H 1 7.427 0.002 . . . . . . . . . . 4330 1 333 . 1 1 57 57 ASP HA H 1 4.664 0.000 . . . . . . . . . . 4330 1 334 . 1 1 57 57 ASP HB2 H 1 2.779 0.005 . 2 . . . . . . . . 4330 1 335 . 1 1 58 58 ILE N N 15 110.049 0.000 . . . . . . . . . . 4330 1 336 . 1 1 58 58 ILE H H 1 7.575 0.002 . . . . . . . . . . 4330 1 337 . 1 1 58 58 ILE HB H 1 1.826 0.000 . . . . . . . . . . 4330 1 338 . 1 1 58 58 ILE HG21 H 1 0.637 0.001 . . . . . . . . . . 4330 1 339 . 1 1 58 58 ILE HG22 H 1 0.637 0.001 . . . . . . . . . . 4330 1 340 . 1 1 58 58 ILE HG23 H 1 0.637 0.001 . . . . . . . . . . 4330 1 341 . 1 1 58 58 ILE HG12 H 1 1.583 0.000 . 2 . . . . . . . . 4330 1 342 . 1 1 58 58 ILE HD11 H 1 0.861 0.000 . . . . . . . . . . 4330 1 343 . 1 1 58 58 ILE HD12 H 1 0.861 0.000 . . . . . . . . . . 4330 1 344 . 1 1 58 58 ILE HD13 H 1 0.861 0.000 . . . . . . . . . . 4330 1 345 . 1 1 60 60 ASP N N 15 119.397 0.000 . . . . . . . . . . 4330 1 346 . 1 1 60 60 ASP H H 1 7.995 0.004 . . . . . . . . . . 4330 1 347 . 1 1 60 60 ASP HA H 1 4.355 0.002 . . . . . . . . . . 4330 1 348 . 1 1 61 61 GLY N N 15 111.283 0.000 . . . . . . . . . . 4330 1 349 . 1 1 61 61 GLY H H 1 8.894 0.003 . . . . . . . . . . 4330 1 350 . 1 1 61 61 GLY HA3 H 1 4.755 0.008 . . . . . . . . . . 4330 1 351 . 1 1 61 61 GLY HA2 H 1 3.504 0.004 . . . . . . . . . . 4330 1 352 . 1 1 62 62 TYR N N 15 117.697 0.000 . . . . . . . . . . 4330 1 353 . 1 1 62 62 TYR H H 1 8.332 0.003 . . . . . . . . . . 4330 1 354 . 1 1 62 62 TYR CA C 13 56.671 0.000 . . . . . . . . . . 4330 1 355 . 1 1 62 62 TYR HA H 1 5.185 0.008 . . . . . . . . . . 4330 1 356 . 1 1 62 62 TYR HD1 H 1 6.749 0.002 . . . . . . . . . . 4330 1 357 . 1 1 63 63 LYS N N 15 124.575 0.000 . . . . . . . . . . 4330 1 358 . 1 1 63 63 LYS H H 1 9.319 0.003 . . . . . . . . . . 4330 1 359 . 1 1 63 63 LYS HA H 1 4.519 0.007 . . . . . . . . . . 4330 1 360 . 1 1 64 64 ALA N N 15 123.187 0.000 . . . . . . . . . . 4330 1 361 . 1 1 64 64 ALA H H 1 8.252 0.000 . . . . . . . . . . 4330 1 362 . 1 1 64 64 ALA CA C 13 50.236 0.000 . . . . . . . . . . 4330 1 363 . 1 1 64 64 ALA HA H 1 5.115 0.003 . . . . . . . . . . 4330 1 364 . 1 1 64 64 ALA HB1 H 1 0.912 0.001 . . . . . . . . . . 4330 1 365 . 1 1 64 64 ALA HB2 H 1 0.912 0.001 . . . . . . . . . . 4330 1 366 . 1 1 64 64 ALA HB3 H 1 0.912 0.001 . . . . . . . . . . 4330 1 367 . 1 1 65 65 SER N N 15 113.071 0.000 . . . . . . . . . . 4330 1 368 . 1 1 65 65 SER H H 1 8.221 0.007 . . . . . . . . . . 4330 1 369 . 1 1 65 65 SER CA C 13 57.142 0.000 . . . . . . . . . . 4330 1 370 . 1 1 65 65 SER HA H 1 4.514 0.013 . . . . . . . . . . 4330 1 371 . 1 1 65 65 SER HB2 H 1 3.540 0.000 . . . . . . . . . . 4330 1 372 . 1 1 65 65 SER HB3 H 1 3.449 0.000 . . . . . . . . . . 4330 1 373 . 1 1 66 66 ARG N N 15 130.558 0.000 . . . . . . . . . . 4330 1 374 . 1 1 66 66 ARG H H 1 9.403 0.006 . . . . . . . . . . 4330 1 375 . 1 1 66 66 ARG CA C 13 51.744 0.000 . . . . . . . . . . 4330 1 376 . 1 1 66 66 ARG HA H 1 5.735 0.016 . . . . . . . . . . 4330 1 377 . 1 1 66 66 ARG HB2 H 1 2.280 0.002 . 2 . . . . . . . . 4330 1 378 . 1 1 66 66 ARG HG2 H 1 1.286 0.002 . 2 . . . . . . . . 4330 1 379 . 1 1 66 66 ARG HD2 H 1 3.563 0.000 . 2 . . . . . . . . 4330 1 380 . 1 1 67 67 PRO HA H 1 4.499 0.004 . . . . . . . . . . 4330 1 381 . 1 1 68 68 SER N N 15 110.018 0.000 . . . . . . . . . . 4330 1 382 . 1 1 68 68 SER H H 1 7.693 0.002 . . . . . . . . . . 4330 1 383 . 1 1 68 68 SER CA C 13 55.847 0.000 . . . . . . . . . . 4330 1 384 . 1 1 68 68 SER HA H 1 4.611 0.017 . . . . . . . . . . 4330 1 385 . 1 1 68 68 SER HB2 H 1 3.937 0.003 . . . . . . . . . . 4330 1 386 . 1 1 68 68 SER HB3 H 1 4.185 0.000 . . . . . . . . . . 4330 1 387 . 1 1 69 69 GLN N N 15 119.640 0.000 . . . . . . . . . . 4330 1 388 . 1 1 69 69 GLN H H 1 9.126 0.002 . . . . . . . . . . 4330 1 389 . 1 1 69 69 GLN HA H 1 4.216 0.000 . . . . . . . . . . 4330 1 390 . 1 1 69 69 GLN HB2 H 1 2.047 0.000 . . . . . . . . . . 4330 1 391 . 1 1 69 69 GLN HB3 H 1 1.897 0.000 . . . . . . . . . . 4330 1 392 . 1 1 70 70 GLU N N 15 113.688 0.000 . . . . . . . . . . 4330 1 393 . 1 1 70 70 GLU H H 1 8.698 0.003 . . . . . . . . . . 4330 1 394 . 1 1 70 70 GLU HA H 1 4.230 0.007 . . . . . . . . . . 4330 1 395 . 1 1 70 70 GLU HB2 H 1 2.064 0.001 . . . . . . . . . . 4330 1 396 . 1 1 70 70 GLU HB3 H 1 1.874 0.000 . . . . . . . . . . 4330 1 397 . 1 1 70 70 GLU HG2 H 1 2.418 0.000 . . . . . . . . . . 4330 1 398 . 1 1 70 70 GLU HG3 H 1 2.228 0.000 . . . . . . . . . . 4330 1 399 . 1 1 71 71 ASN N N 15 115.415 0.000 . . . . . . . . . . 4330 1 400 . 1 1 71 71 ASN H H 1 7.063 0.000 . . . . . . . . . . 4330 1 401 . 1 1 71 71 ASN HA H 1 5.908 0.001 . . . . . . . . . . 4330 1 402 . 1 1 71 71 ASN HB2 H 1 2.698 0.004 . . . . . . . . . . 4330 1 403 . 1 1 71 71 ASN HB3 H 1 2.553 0.002 . . . . . . . . . . 4330 1 404 . 1 1 72 72 PHE N N 15 120.781 0.000 . . . . . . . . . . 4330 1 405 . 1 1 72 72 PHE H H 1 8.716 0.003 . . . . . . . . . . 4330 1 406 . 1 1 72 72 PHE HA H 1 5.961 0.015 . . . . . . . . . . 4330 1 407 . 1 1 72 72 PHE HB2 H 1 3.088 0.000 . 2 . . . . . . . . 4330 1 408 . 1 1 72 72 PHE HD1 H 1 7.240 0.000 . 2 . . . . . . . . 4330 1 409 . 1 1 73 73 SER N N 15 123.680 0.000 . . . . . . . . . . 4330 1 410 . 1 1 73 73 SER H H 1 9.626 0.002 . . . . . . . . . . 4330 1 411 . 1 1 73 73 SER HA H 1 5.686 0.007 . . . . . . . . . . 4330 1 412 . 1 1 73 73 SER HB2 H 1 3.647 0.001 . 2 . . . . . . . . 4330 1 413 . 1 1 74 74 LEU N N 15 125.654 0.000 . . . . . . . . . . 4330 1 414 . 1 1 74 74 LEU H H 1 8.696 0.004 . . . . . . . . . . 4330 1 415 . 1 1 74 74 LEU HA H 1 4.344 0.009 . . . . . . . . . . 4330 1 416 . 1 1 74 74 LEU HB2 H 1 0.781 0.000 . 2 . . . . . . . . 4330 1 417 . 1 1 74 74 LEU HG H 1 0.812 0.000 . . . . . . . . . . 4330 1 418 . 1 1 74 74 LEU HD11 H 1 0.389 0.012 . . . . . . . . . . 4330 1 419 . 1 1 74 74 LEU HD12 H 1 0.389 0.012 . . . . . . . . . . 4330 1 420 . 1 1 74 74 LEU HD13 H 1 0.389 0.012 . . . . . . . . . . 4330 1 421 . 1 1 74 74 LEU HD21 H 1 -0.106 0.006 . . . . . . . . . . 4330 1 422 . 1 1 74 74 LEU HD22 H 1 -0.106 0.006 . . . . . . . . . . 4330 1 423 . 1 1 74 74 LEU HD23 H 1 -0.106 0.006 . . . . . . . . . . 4330 1 424 . 1 1 74 74 LEU CD1 C 13 26.222 0.005 . . . . . . . . . . 4330 1 425 . 1 1 75 75 ILE N N 15 126.055 0.000 . . . . . . . . . . 4330 1 426 . 1 1 75 75 ILE H H 1 9.070 0.002 . . . . . . . . . . 4330 1 427 . 1 1 75 75 ILE HA H 1 4.432 0.001 . . . . . . . . . . 4330 1 428 . 1 1 75 75 ILE HG21 H 1 0.924 0.000 . . . . . . . . . . 4330 1 429 . 1 1 75 75 ILE HG22 H 1 0.924 0.000 . . . . . . . . . . 4330 1 430 . 1 1 75 75 ILE HG23 H 1 0.924 0.000 . . . . . . . . . . 4330 1 431 . 1 1 75 75 ILE HG12 H 1 1.338 0.000 . . . . . . . . . . 4330 1 432 . 1 1 75 75 ILE HG13 H 1 1.115 0.000 . . . . . . . . . . 4330 1 433 . 1 1 75 75 ILE HD11 H 1 0.558 0.000 . . . . . . . . . . 4330 1 434 . 1 1 75 75 ILE HD12 H 1 0.558 0.000 . . . . . . . . . . 4330 1 435 . 1 1 75 75 ILE HD13 H 1 0.558 0.000 . . . . . . . . . . 4330 1 436 . 1 1 76 76 LEU N N 15 132.562 0.000 . . . . . . . . . . 4330 1 437 . 1 1 76 76 LEU H H 1 9.228 0.004 . . . . . . . . . . 4330 1 438 . 1 1 76 76 LEU HA H 1 4.496 0.041 . . . . . . . . . . 4330 1 439 . 1 1 76 76 LEU HB3 H 1 1.521 0.000 . . . . . . . . . . 4330 1 440 . 1 1 76 76 LEU HD11 H 1 0.610 0.006 . . . . . . . . . . 4330 1 441 . 1 1 76 76 LEU HD12 H 1 0.610 0.006 . . . . . . . . . . 4330 1 442 . 1 1 76 76 LEU HD13 H 1 0.610 0.006 . . . . . . . . . . 4330 1 443 . 1 1 76 76 LEU HD21 H 1 0.415 0.007 . . . . . . . . . . 4330 1 444 . 1 1 76 76 LEU HD22 H 1 0.415 0.007 . . . . . . . . . . 4330 1 445 . 1 1 76 76 LEU HD23 H 1 0.415 0.007 . . . . . . . . . . 4330 1 446 . 1 1 76 76 LEU CD2 C 13 23.646 0.053 . . . . . . . . . . 4330 1 447 . 1 1 77 77 GLU N N 15 121.367 0.000 . . . . . . . . . . 4330 1 448 . 1 1 77 77 GLU H H 1 8.491 0.005 . . . . . . . . . . 4330 1 449 . 1 1 77 77 GLU CA C 13 58.720 0.000 . . . . . . . . . . 4330 1 450 . 1 1 77 77 GLU HA H 1 3.748 0.008 . . . . . . . . . . 4330 1 451 . 1 1 77 77 GLU HB2 H 1 1.821 0.001 . 2 . . . . . . . . 4330 1 452 . 1 1 77 77 GLU HG2 H 1 2.157 0.001 . 2 . . . . . . . . 4330 1 453 . 1 1 78 78 LEU N N 15 120.905 0.000 . . . . . . . . . . 4330 1 454 . 1 1 78 78 LEU H H 1 7.943 0.003 . . . . . . . . . . 4330 1 455 . 1 1 78 78 LEU HA H 1 3.962 0.002 . . . . . . . . . . 4330 1 456 . 1 1 78 78 LEU HB2 H 1 1.292 0.000 . . . . . . . . . . 4330 1 457 . 1 1 78 78 LEU HD21 H 1 0.727 0.000 . . . . . . . . . . 4330 1 458 . 1 1 78 78 LEU HD22 H 1 0.727 0.000 . . . . . . . . . . 4330 1 459 . 1 1 78 78 LEU HD23 H 1 0.727 0.000 . . . . . . . . . . 4330 1 460 . 1 1 79 79 ALA N N 15 126.857 0.000 . . . . . . . . . . 4330 1 461 . 1 1 79 79 ALA H H 1 8.816 0.002 . . . . . . . . . . 4330 1 462 . 1 1 79 79 ALA HA H 1 4.970 0.001 . . . . . . . . . . 4330 1 463 . 1 1 79 79 ALA HB1 H 1 1.044 0.001 . . . . . . . . . . 4330 1 464 . 1 1 79 79 ALA HB2 H 1 1.044 0.001 . . . . . . . . . . 4330 1 465 . 1 1 79 79 ALA HB3 H 1 1.044 0.001 . . . . . . . . . . 4330 1 466 . 1 1 80 80 THR N N 15 113.040 0.000 . . . . . . . . . . 4330 1 467 . 1 1 80 80 THR H H 1 8.581 0.003 . . . . . . . . . . 4330 1 468 . 1 1 80 80 THR HA H 1 4.990 0.002 . . . . . . . . . . 4330 1 469 . 1 1 80 80 THR HG21 H 1 1.116 0.008 . . . . . . . . . . 4330 1 470 . 1 1 80 80 THR HG22 H 1 1.116 0.008 . . . . . . . . . . 4330 1 471 . 1 1 80 80 THR HG23 H 1 1.116 0.008 . . . . . . . . . . 4330 1 472 . 1 1 81 81 PRO HA H 1 4.749 0.000 . . . . . . . . . . 4330 1 473 . 1 1 82 82 SER N N 15 112.208 0.000 . . . . . . . . . . 4330 1 474 . 1 1 82 82 SER H H 1 8.271 0.004 . . . . . . . . . . 4330 1 475 . 1 1 82 82 SER HA H 1 4.344 0.000 . . . . . . . . . . 4330 1 476 . 1 1 82 82 SER HB2 H 1 3.940 0.000 . 2 . . . . . . . . 4330 1 477 . 1 1 83 83 GLN N N 15 119.887 0.000 . . . . . . . . . . 4330 1 478 . 1 1 83 83 GLN H H 1 8.572 0.002 . . . . . . . . . . 4330 1 479 . 1 1 83 83 GLN HA H 1 4.217 0.000 . . . . . . . . . . 4330 1 480 . 1 1 83 83 GLN HB3 H 1 2.197 0.001 . . . . . . . . . . 4330 1 481 . 1 1 83 83 GLN HG2 H 1 2.392 0.002 . . . . . . . . . . 4330 1 482 . 1 1 84 84 THR N N 15 123.403 0.000 . . . . . . . . . . 4330 1 483 . 1 1 84 84 THR H H 1 7.958 0.006 . . . . . . . . . . 4330 1 484 . 1 1 84 84 THR HA H 1 5.734 0.000 . . . . . . . . . . 4330 1 485 . 1 1 84 84 THR CB C 13 70.030 0.000 . . . . . . . . . . 4330 1 486 . 1 1 84 84 THR HB H 1 4.365 0.008 . . . . . . . . . . 4330 1 487 . 1 1 84 84 THR HG21 H 1 1.552 0.006 . . . . . . . . . . 4330 1 488 . 1 1 84 84 THR HG22 H 1 1.552 0.006 . . . . . . . . . . 4330 1 489 . 1 1 84 84 THR HG23 H 1 1.552 0.006 . . . . . . . . . . 4330 1 490 . 1 1 84 84 THR CG2 C 13 21.968 0.001 . . . . . . . . . . 4330 1 491 . 1 1 85 85 SER N N 15 122.385 0.000 . . . . . . . . . . 4330 1 492 . 1 1 85 85 SER H H 1 8.755 0.007 . . . . . . . . . . 4330 1 493 . 1 1 85 85 SER CA C 13 58.437 0.000 . . . . . . . . . . 4330 1 494 . 1 1 85 85 SER HA H 1 5.018 0.008 . . . . . . . . . . 4330 1 495 . 1 1 85 85 SER HB2 H 1 3.910 0.016 . 2 . . . . . . . . 4330 1 496 . 1 1 86 86 VAL N N 15 119.733 0.000 . . . . . . . . . . 4330 1 497 . 1 1 86 86 VAL H H 1 8.340 0.003 . . . . . . . . . . 4330 1 498 . 1 1 86 86 VAL CA C 13 61.754 0.000 . . . . . . . . . . 4330 1 499 . 1 1 86 86 VAL HA H 1 4.759 0.009 . . . . . . . . . . 4330 1 500 . 1 1 86 86 VAL HB H 1 1.944 0.001 . . . . . . . . . . 4330 1 501 . 1 1 86 86 VAL HG11 H 1 0.911 0.009 . . . . . . . . . . 4330 1 502 . 1 1 86 86 VAL HG12 H 1 0.911 0.009 . . . . . . . . . . 4330 1 503 . 1 1 86 86 VAL HG13 H 1 0.911 0.009 . . . . . . . . . . 4330 1 504 . 1 1 86 86 VAL HG21 H 1 0.409 0.006 . . . . . . . . . . 4330 1 505 . 1 1 86 86 VAL HG22 H 1 0.409 0.006 . . . . . . . . . . 4330 1 506 . 1 1 86 86 VAL HG23 H 1 0.409 0.006 . . . . . . . . . . 4330 1 507 . 1 1 87 87 TYR N N 15 123.248 0.000 . . . . . . . . . . 4330 1 508 . 1 1 87 87 TYR H H 1 9.102 0.003 . . . . . . . . . . 4330 1 509 . 1 1 87 87 TYR HA H 1 5.255 0.016 . . . . . . . . . . 4330 1 510 . 1 1 87 87 TYR HB2 H 1 2.961 0.010 . . . . . . . . . . 4330 1 511 . 1 1 87 87 TYR HB3 H 1 2.624 0.015 . . . . . . . . . . 4330 1 512 . 1 1 87 87 TYR HD1 H 1 6.752 0.013 . 2 . . . . . . . . 4330 1 513 . 1 1 87 87 TYR HE1 H 1 6.656 0.001 . 2 . . . . . . . . 4330 1 514 . 1 1 88 88 PHE N N 15 122.508 0.000 . . . . . . . . . . 4330 1 515 . 1 1 88 88 PHE H H 1 9.571 0.001 . . . . . . . . . . 4330 1 516 . 1 1 88 88 PHE CA C 13 58.563 0.000 . . . . . . . . . . 4330 1 517 . 1 1 88 88 PHE HA H 1 5.036 0.020 . . . . . . . . . . 4330 1 518 . 1 1 88 88 PHE HB2 H 1 2.603 0.009 . 2 . . . . . . . . 4330 1 519 . 1 1 88 88 PHE HD1 H 1 7.041 0.013 . 2 . . . . . . . . 4330 1 520 . 1 1 88 88 PHE HE1 H 1 6.596 0.000 . 2 . . . . . . . . 4330 1 521 . 1 1 89 89 CYS N N 15 122.848 0.000 . . . . . . . . . . 4330 1 522 . 1 1 89 89 CYS H H 1 7.800 0.006 . . . . . . . . . . 4330 1 523 . 1 1 89 89 CYS HA H 1 5.064 0.000 . . . . . . . . . . 4330 1 524 . 1 1 90 90 ALA N N 15 126.467 0.000 . . . . . . . . . . 4330 1 525 . 1 1 90 90 ALA H H 1 8.792 0.013 . . . . . . . . . . 4330 1 526 . 1 1 90 90 ALA CA C 13 50.221 0.000 . . . . . . . . . . 4330 1 527 . 1 1 90 90 ALA HA H 1 5.491 0.022 . . . . . . . . . . 4330 1 528 . 1 1 90 90 ALA CB C 13 22.815 0.000 . . . . . . . . . . 4330 1 529 . 1 1 90 90 ALA HB1 H 1 0.330 0.001 . . . . . . . . . . 4330 1 530 . 1 1 90 90 ALA HB2 H 1 0.330 0.001 . . . . . . . . . . 4330 1 531 . 1 1 90 90 ALA HB3 H 1 0.330 0.001 . . . . . . . . . . 4330 1 532 . 1 1 91 91 SER N N 15 116.926 0.000 . . . . . . . . . . 4330 1 533 . 1 1 91 91 SER H H 1 9.262 0.008 . . . . . . . . . . 4330 1 534 . 1 1 91 91 SER HA H 1 5.684 0.002 . . . . . . . . . . 4330 1 535 . 1 1 92 92 GLY N N 15 106.564 0.000 . . . . . . . . . . 4330 1 536 . 1 1 92 92 GLY H H 1 8.639 0.002 . . . . . . . . . . 4330 1 537 . 1 1 92 92 GLY CA C 13 45.812 0.000 . . . . . . . . . . 4330 1 538 . 1 1 92 92 GLY HA3 H 1 4.075 0.015 . . . . . . . . . . 4330 1 539 . 1 1 92 92 GLY HA2 H 1 3.799 0.010 . . . . . . . . . . 4330 1 540 . 1 1 93 93 GLY N N 15 107.058 0.000 . . . . . . . . . . 4330 1 541 . 1 1 93 93 GLY H H 1 8.352 0.007 . . . . . . . . . . 4330 1 542 . 1 1 93 93 GLY HA3 H 1 4.242 0.007 . . . . . . . . . . 4330 1 543 . 1 1 93 93 GLY HA2 H 1 3.470 0.000 . . . . . . . . . . 4330 1 544 . 1 1 94 94 GLN N N 15 117.605 0.000 . . . . . . . . . . 4330 1 545 . 1 1 94 94 GLN H H 1 8.218 0.008 . . . . . . . . . . 4330 1 546 . 1 1 94 94 GLN HA H 1 4.172 0.001 . . . . . . . . . . 4330 1 547 . 1 1 94 94 GLN HB2 H 1 1.997 0.003 . . . . . . . . . . 4330 1 548 . 1 1 94 94 GLN HB3 H 1 1.895 0.000 . . . . . . . . . . 4330 1 549 . 1 1 94 94 GLN HG2 H 1 2.309 0.013 . 2 . . . . . . . . 4330 1 550 . 1 1 95 95 GLY N N 15 110.265 0.000 . . . . . . . . . . 4330 1 551 . 1 1 95 95 GLY H H 1 8.474 0.005 . . . . . . . . . . 4330 1 552 . 1 1 95 95 GLY CA C 13 45.857 0.001 . . . . . . . . . . 4330 1 553 . 1 1 95 95 GLY HA3 H 1 3.714 0.009 . . . . . . . . . . 4330 1 554 . 1 1 95 95 GLY HA2 H 1 3.468 0.016 . . . . . . . . . . 4330 1 555 . 1 1 96 96 ARG N N 15 123.151 0.000 . . . . . . . . . . 4330 1 556 . 1 1 96 96 ARG H H 1 8.192 0.005 . . . . . . . . . . 4330 1 557 . 1 1 96 96 ARG HA H 1 3.734 0.000 . . . . . . . . . . 4330 1 558 . 1 1 97 97 ALA N N 15 124.667 0.000 . . . . . . . . . . 4330 1 559 . 1 1 97 97 ALA H H 1 7.303 0.002 . . . . . . . . . . 4330 1 560 . 1 1 97 97 ALA HA H 1 4.130 0.003 . . . . . . . . . . 4330 1 561 . 1 1 97 97 ALA HB1 H 1 1.044 0.007 . . . . . . . . . . 4330 1 562 . 1 1 97 97 ALA HB2 H 1 1.044 0.007 . . . . . . . . . . 4330 1 563 . 1 1 97 97 ALA HB3 H 1 1.044 0.007 . . . . . . . . . . 4330 1 564 . 1 1 97 97 ALA CB C 13 20.801 0.030 . . . . . . . . . . 4330 1 565 . 1 1 98 98 GLU N N 15 123.526 0.000 . . . . . . . . . . 4330 1 566 . 1 1 98 98 GLU H H 1 8.279 0.006 . . . . . . . . . . 4330 1 567 . 1 1 98 98 GLU HA H 1 3.708 0.001 . . . . . . . . . . 4330 1 568 . 1 1 99 99 GLN N N 15 122.971 0.000 . . . . . . . . . . 4330 1 569 . 1 1 99 99 GLN H H 1 7.668 0.006 . . . . . . . . . . 4330 1 570 . 1 1 99 99 GLN HA H 1 4.954 0.007 . . . . . . . . . . 4330 1 571 . 1 1 99 99 GLN HB2 H 1 2.056 0.000 . . . . . . . . . . 4330 1 572 . 1 1 99 99 GLN HB3 H 1 1.379 0.001 . . . . . . . . . . 4330 1 573 . 1 1 100 100 PHE N N 15 124.081 0.000 . . . . . . . . . . 4330 1 574 . 1 1 100 100 PHE H H 1 9.536 0.002 . . . . . . . . . . 4330 1 575 . 1 1 100 100 PHE HA H 1 4.669 0.003 . . . . . . . . . . 4330 1 576 . 1 1 100 100 PHE HB2 H 1 3.162 0.001 . . . . . . . . . . 4330 1 577 . 1 1 100 100 PHE HB3 H 1 3.046 0.000 . . . . . . . . . . 4330 1 578 . 1 1 100 100 PHE HD1 H 1 7.391 0.002 . 2 . . . . . . . . 4330 1 579 . 1 1 100 100 PHE HE1 H 1 7.271 0.001 . 2 . . . . . . . . 4330 1 580 . 1 1 100 100 PHE HZ H 1 6.420 0.000 . . . . . . . . . . 4330 1 581 . 1 1 101 101 PHE N N 15 121.521 0.000 . . . . . . . . . . 4330 1 582 . 1 1 101 101 PHE H H 1 9.296 0.002 . . . . . . . . . . 4330 1 583 . 1 1 101 101 PHE HA H 1 4.999 0.004 . . . . . . . . . . 4330 1 584 . 1 1 101 101 PHE HB2 H 1 3.332 0.002 . . . . . . . . . . 4330 1 585 . 1 1 101 101 PHE HB3 H 1 3.137 0.000 . . . . . . . . . . 4330 1 586 . 1 1 101 101 PHE HD1 H 1 6.912 0.005 . 2 . . . . . . . . 4330 1 587 . 1 1 101 101 PHE HE1 H 1 6.272 0.002 . 2 . . . . . . . . 4330 1 588 . 1 1 102 102 GLY N N 15 108.507 0.000 . . . . . . . . . . 4330 1 589 . 1 1 102 102 GLY H H 1 9.508 0.002 . . . . . . . . . . 4330 1 590 . 1 1 102 102 GLY HA3 H 1 4.527 0.000 . . . . . . . . . . 4330 1 591 . 1 1 102 102 GLY HA2 H 1 4.032 0.000 . . . . . . . . . . 4330 1 592 . 1 1 103 103 PRO HA H 1 4.748 0.000 . . . . . . . . . . 4330 1 593 . 1 1 103 103 PRO HB2 H 1 2.253 0.000 . . . . . . . . . . 4330 1 594 . 1 1 103 103 PRO HB3 H 1 1.986 0.000 . . . . . . . . . . 4330 1 595 . 1 1 104 104 GLY N N 15 113.226 0.000 . . . . . . . . . . 4330 1 596 . 1 1 104 104 GLY H H 1 8.915 0.001 . . . . . . . . . . 4330 1 597 . 1 1 104 104 GLY HA3 H 1 4.319 0.000 . . . . . . . . . . 4330 1 598 . 1 1 104 104 GLY HA2 H 1 3.819 0.000 . . . . . . . . . . 4330 1 599 . 1 1 105 105 THR N N 15 118.931 0.000 . . . . . . . . . . 4330 1 600 . 1 1 105 105 THR H H 1 8.382 0.001 . . . . . . . . . . 4330 1 601 . 1 1 105 105 THR HA H 1 4.875 0.002 . . . . . . . . . . 4330 1 602 . 1 1 105 105 THR HG21 H 1 0.917 0.001 . . . . . . . . . . 4330 1 603 . 1 1 105 105 THR HG22 H 1 0.917 0.001 . . . . . . . . . . 4330 1 604 . 1 1 105 105 THR HG23 H 1 0.917 0.001 . . . . . . . . . . 4330 1 605 . 1 1 106 106 ARG N N 15 128.949 0.000 . . . . . . . . . . 4330 1 606 . 1 1 106 106 ARG H H 1 8.367 0.003 . . . . . . . . . . 4330 1 607 . 1 1 106 106 ARG HA H 1 4.663 0.007 . . . . . . . . . . 4330 1 608 . 1 1 106 106 ARG HB2 H 1 2.209 0.002 . . . . . . . . . . 4330 1 609 . 1 1 106 106 ARG HB3 H 1 1.854 0.000 . . . . . . . . . . 4330 1 610 . 1 1 107 107 LEU N N 15 129.787 0.000 . . . . . . . . . . 4330 1 611 . 1 1 107 107 LEU H H 1 8.810 0.004 . . . . . . . . . . 4330 1 612 . 1 1 107 107 LEU HA H 1 5.414 0.001 . . . . . . . . . . 4330 1 613 . 1 1 107 107 LEU HB2 H 1 1.593 0.014 . . . . . . . . . . 4330 1 614 . 1 1 107 107 LEU HB3 H 1 1.551 0.016 . . . . . . . . . . 4330 1 615 . 1 1 107 107 LEU HG H 1 1.269 0.001 . . . . . . . . . . 4330 1 616 . 1 1 107 107 LEU HD11 H 1 0.631 0.017 . . . . . . . . . . 4330 1 617 . 1 1 107 107 LEU HD12 H 1 0.631 0.017 . . . . . . . . . . 4330 1 618 . 1 1 107 107 LEU HD13 H 1 0.631 0.017 . . . . . . . . . . 4330 1 619 . 1 1 107 107 LEU HD21 H 1 0.588 0.000 . . . . . . . . . . 4330 1 620 . 1 1 107 107 LEU HD22 H 1 0.588 0.000 . . . . . . . . . . 4330 1 621 . 1 1 107 107 LEU HD23 H 1 0.588 0.000 . . . . . . . . . . 4330 1 622 . 1 1 107 107 LEU CD1 C 13 24.778 0.005 . . . . . . . . . . 4330 1 623 . 1 1 108 108 THR N N 15 124.143 0.000 . . . . . . . . . . 4330 1 624 . 1 1 108 108 THR H H 1 8.727 0.009 . . . . . . . . . . 4330 1 625 . 1 1 108 108 THR HA H 1 4.570 0.003 . . . . . . . . . . 4330 1 626 . 1 1 108 108 THR HB H 1 3.995 0.006 . . . . . . . . . . 4330 1 627 . 1 1 108 108 THR HG21 H 1 1.150 0.002 . . . . . . . . . . 4330 1 628 . 1 1 108 108 THR HG22 H 1 1.150 0.002 . . . . . . . . . . 4330 1 629 . 1 1 108 108 THR HG23 H 1 1.150 0.002 . . . . . . . . . . 4330 1 630 . 1 1 109 109 VAL N N 15 127.905 0.000 . . . . . . . . . . 4330 1 631 . 1 1 109 109 VAL H H 1 8.568 0.002 . . . . . . . . . . 4330 1 632 . 1 1 109 109 VAL HA H 1 4.413 0.005 . . . . . . . . . . 4330 1 633 . 1 1 109 109 VAL HB H 1 1.721 0.000 . . . . . . . . . . 4330 1 634 . 1 1 109 109 VAL HG11 H 1 0.477 0.009 . . . . . . . . . . 4330 1 635 . 1 1 109 109 VAL HG12 H 1 0.477 0.009 . . . . . . . . . . 4330 1 636 . 1 1 109 109 VAL HG13 H 1 0.477 0.009 . . . . . . . . . . 4330 1 637 . 1 1 109 109 VAL HG21 H 1 0.273 0.010 . . . . . . . . . . 4330 1 638 . 1 1 109 109 VAL HG22 H 1 0.273 0.010 . . . . . . . . . . 4330 1 639 . 1 1 109 109 VAL HG23 H 1 0.273 0.010 . . . . . . . . . . 4330 1 640 . 1 1 110 110 LEU N N 15 126.981 0.014 . . . . . . . . . . 4330 1 641 . 1 1 110 110 LEU H H 1 8.763 0.001 . . . . . . . . . . 4330 1 642 . 1 1 110 110 LEU HA H 1 4.342 0.000 . . . . . . . . . . 4330 1 643 . 1 1 110 110 LEU HB2 H 1 1.647 0.000 . 2 . . . . . . . . 4330 1 644 . 1 1 110 110 LEU HD11 H 1 0.739 0.002 . 1 . . . . . . . . 4330 1 645 . 1 1 110 110 LEU HD12 H 1 0.739 0.002 . 1 . . . . . . . . 4330 1 646 . 1 1 110 110 LEU HD13 H 1 0.739 0.002 . 1 . . . . . . . . 4330 1 647 . 1 1 111 111 GLY N N 15 108.971 0.003 . . . . . . . . . . 4330 1 648 . 1 1 111 111 GLY H H 1 8.418 0.004 . . . . . . . . . . 4330 1 649 . 1 1 115 115 LYS N N 15 123.711 0.000 . . . . . . . . . . 4330 1 650 . 1 1 115 115 LYS H H 1 8.055 0.000 . . . . . . . . . . 4330 1 651 . 1 1 116 116 ASP N N 15 121.583 0.000 . . . . . . . . . . 4330 1 652 . 1 1 116 116 ASP H H 1 8.211 0.000 . . . . . . . . . . 4330 1 653 . 1 1 121 121 ARG N N 15 120.658 0.000 . . . . . . . . . . 4330 1 654 . 1 1 121 121 ARG H H 1 8.152 0.000 . . . . . . . . . . 4330 1 655 . 1 1 122 122 SER N N 15 116.063 0.000 . . . . . . . . . . 4330 1 656 . 1 1 122 122 SER H H 1 8.238 0.000 . . . . . . . . . . 4330 1 657 . 1 1 123 123 GLY N N 15 110.820 0.000 . . . . . . . . . . 4330 1 658 . 1 1 123 123 GLY H H 1 8.356 0.000 . . . . . . . . . . 4330 1 659 . 1 1 137 137 ALA N N 15 123.742 0.000 . . . . . . . . . . 4330 1 660 . 1 1 137 137 ALA H H 1 8.113 0.000 . . . . . . . . . . 4330 1 661 . 1 1 137 137 ALA HA H 1 4.312 0.000 . . . . . . . . . . 4330 1 662 . 1 1 137 137 ALA HB1 H 1 1.377 0.000 . . . . . . . . . . 4330 1 663 . 1 1 137 137 ALA HB2 H 1 1.377 0.000 . . . . . . . . . . 4330 1 664 . 1 1 137 137 ALA HB3 H 1 1.377 0.000 . . . . . . . . . . 4330 1 665 . 1 1 138 138 GLN N N 15 119.393 0.000 . . . . . . . . . . 4330 1 666 . 1 1 138 138 GLN H H 1 8.395 0.000 . . . . . . . . . . 4330 1 667 . 1 1 139 139 GLN HA H 1 4.432 0.000 . . . . . . . . . . 4330 1 668 . 1 1 140 140 GLN N N 15 120.812 0.000 . . . . . . . . . . 4330 1 669 . 1 1 140 140 GLN H H 1 8.604 0.003 . . . . . . . . . . 4330 1 670 . 1 1 140 140 GLN HA H 1 4.266 0.000 . . . . . . . . . . 4330 1 671 . 1 1 140 140 GLN HB2 H 1 2.178 0.004 . . . . . . . . . . 4330 1 672 . 1 1 140 140 GLN HB3 H 1 2.012 0.000 . . . . . . . . . . 4330 1 673 . 1 1 140 140 GLN HG2 H 1 2.578 0.002 . . . . . . . . . . 4330 1 674 . 1 1 140 140 GLN HG3 H 1 2.358 0.011 . . . . . . . . . . 4330 1 675 . 1 1 141 141 VAL N N 15 119.164 0.000 . . . . . . . . . . 4330 1 676 . 1 1 141 141 VAL H H 1 7.977 0.003 . . . . . . . . . . 4330 1 677 . 1 1 141 141 VAL HA H 1 4.639 0.007 . . . . . . . . . . 4330 1 678 . 1 1 141 141 VAL HB H 1 1.602 0.011 . . . . . . . . . . 4330 1 679 . 1 1 141 141 VAL HG11 H 1 0.744 0.011 . . . . . . . . . . 4330 1 680 . 1 1 141 141 VAL HG12 H 1 0.744 0.011 . . . . . . . . . . 4330 1 681 . 1 1 141 141 VAL HG13 H 1 0.744 0.011 . . . . . . . . . . 4330 1 682 . 1 1 141 141 VAL HG21 H 1 0.726 0.002 . . . . . . . . . . 4330 1 683 . 1 1 141 141 VAL HG22 H 1 0.726 0.002 . . . . . . . . . . 4330 1 684 . 1 1 141 141 VAL HG23 H 1 0.726 0.002 . . . . . . . . . . 4330 1 685 . 1 1 142 142 ARG N N 15 126.579 0.000 . . . . . . . . . . 4330 1 686 . 1 1 142 142 ARG H H 1 9.192 0.001 . . . . . . . . . . 4330 1 687 . 1 1 142 142 ARG HA H 1 4.671 0.000 . . . . . . . . . . 4330 1 688 . 1 1 143 143 GLN N N 15 122.971 0.000 . . . . . . . . . . 4330 1 689 . 1 1 143 143 GLN H H 1 9.022 0.002 . . . . . . . . . . 4330 1 690 . 1 1 143 143 GLN HA H 1 5.161 0.003 . . . . . . . . . . 4330 1 691 . 1 1 144 144 SER N N 15 116.231 0.000 . . . . . . . . . . 4330 1 692 . 1 1 144 144 SER H H 1 8.109 0.003 . . . . . . . . . . 4330 1 693 . 1 1 144 144 SER HA H 1 4.483 0.000 . . . . . . . . . . 4330 1 694 . 1 1 145 145 PRO HA H 1 4.999 0.000 . . . . . . . . . . 4330 1 695 . 1 1 146 146 GLN N N 15 119.979 0.000 . . . . . . . . . . 4330 1 696 . 1 1 146 146 GLN H H 1 8.989 0.005 . . . . . . . . . . 4330 1 697 . 1 1 146 146 GLN HA H 1 4.746 0.001 . . . . . . . . . . 4330 1 698 . 1 1 147 147 SER N N 15 112.640 0.000 . . . . . . . . . . 4330 1 699 . 1 1 147 147 SER H H 1 7.783 0.002 . . . . . . . . . . 4330 1 700 . 1 1 147 147 SER HA H 1 5.287 0.003 . . . . . . . . . . 4330 1 701 . 1 1 147 147 SER HB2 H 1 3.808 0.000 . 2 . . . . . . . . 4330 1 702 . 1 1 148 148 LEU N N 15 124.601 0.000 . . . . . . . . . . 4330 1 703 . 1 1 148 148 LEU H H 1 8.676 0.009 . . . . . . . . . . 4330 1 704 . 1 1 148 148 LEU HA H 1 4.648 0.005 . . . . . . . . . . 4330 1 705 . 1 1 148 148 LEU HB2 H 1 1.830 0.000 . . . . . . . . . . 4330 1 706 . 1 1 148 148 LEU HB3 H 1 1.670 0.000 . . . . . . . . . . 4330 1 707 . 1 1 148 148 LEU HD11 H 1 0.861 0.001 . . . . . . . . . . 4330 1 708 . 1 1 148 148 LEU HD12 H 1 0.861 0.001 . . . . . . . . . . 4330 1 709 . 1 1 148 148 LEU HD13 H 1 0.861 0.001 . . . . . . . . . . 4330 1 710 . 1 1 148 148 LEU HD21 H 1 0.737 0.002 . . . . . . . . . . 4330 1 711 . 1 1 148 148 LEU HD22 H 1 0.737 0.002 . . . . . . . . . . 4330 1 712 . 1 1 148 148 LEU HD23 H 1 0.737 0.002 . . . . . . . . . . 4330 1 713 . 1 1 148 148 LEU CD1 C 13 24.337 0.000 . . . . . . . . . . 4330 1 714 . 1 1 148 148 LEU CD2 C 13 26.304 0.000 . . . . . . . . . . 4330 1 715 . 1 1 149 149 THR N N 15 121.621 0.000 . . . . . . . . . . 4330 1 716 . 1 1 149 149 THR H H 1 8.326 0.006 . . . . . . . . . . 4330 1 717 . 1 1 149 149 THR CA C 13 60.712 0.000 . . . . . . . . . . 4330 1 718 . 1 1 149 149 THR HA H 1 5.498 0.013 . . . . . . . . . . 4330 1 719 . 1 1 149 149 THR CB C 13 70.466 0.003 . . . . . . . . . . 4330 1 720 . 1 1 149 149 THR HB H 1 3.735 0.005 . . . . . . . . . . 4330 1 721 . 1 1 149 149 THR HG21 H 1 0.805 0.009 . . . . . . . . . . 4330 1 722 . 1 1 149 149 THR HG22 H 1 0.805 0.009 . . . . . . . . . . 4330 1 723 . 1 1 149 149 THR HG23 H 1 0.805 0.009 . . . . . . . . . . 4330 1 724 . 1 1 149 149 THR CG2 C 13 20.975 0.002 . . . . . . . . . . 4330 1 725 . 1 1 150 150 VAL N N 15 121.739 0.000 . . . . . . . . . . 4330 1 726 . 1 1 150 150 VAL H H 1 8.458 0.005 . . . . . . . . . . 4330 1 727 . 1 1 150 150 VAL HG11 H 1 0.797 0.000 . . . . . . . . . . 4330 1 728 . 1 1 150 150 VAL HG12 H 1 0.797 0.000 . . . . . . . . . . 4330 1 729 . 1 1 150 150 VAL HG13 H 1 0.797 0.000 . . . . . . . . . . 4330 1 730 . 1 1 150 150 VAL HG21 H 1 0.657 0.000 . . . . . . . . . . 4330 1 731 . 1 1 150 150 VAL HG22 H 1 0.657 0.000 . . . . . . . . . . 4330 1 732 . 1 1 150 150 VAL HG23 H 1 0.657 0.000 . . . . . . . . . . 4330 1 733 . 1 1 151 151 TRP N N 15 121.584 0.000 . . . . . . . . . . 4330 1 734 . 1 1 151 151 TRP H H 1 8.898 0.002 . . . . . . . . . . 4330 1 735 . 1 1 151 151 TRP HA H 1 4.850 0.000 . . . . . . . . . . 4330 1 736 . 1 1 151 151 TRP HB2 H 1 3.102 0.007 . 2 . . . . . . . . 4330 1 737 . 1 1 152 152 GLU N N 15 120.911 0.000 . . . . . . . . . . 4330 1 738 . 1 1 152 152 GLU H H 1 8.235 0.007 . . . . . . . . . . 4330 1 739 . 1 1 152 152 GLU CA C 13 57.017 0.000 . . . . . . . . . . 4330 1 740 . 1 1 152 152 GLU HA H 1 3.764 0.007 . . . . . . . . . . 4330 1 741 . 1 1 153 153 GLY N N 15 114.768 0.000 . . . . . . . . . . 4330 1 742 . 1 1 153 153 GLY H H 1 9.821 0.006 . . . . . . . . . . 4330 1 743 . 1 1 153 153 GLY HA3 H 1 4.428 0.000 . . . . . . . . . . 4330 1 744 . 1 1 153 153 GLY HA2 H 1 3.976 0.000 . . . . . . . . . . 4330 1 745 . 1 1 154 154 GLU N N 15 120.504 0.000 . . . . . . . . . . 4330 1 746 . 1 1 154 154 GLU H H 1 8.226 0.006 . . . . . . . . . . 4330 1 747 . 1 1 154 154 GLU HA H 1 4.455 0.005 . . . . . . . . . . 4330 1 748 . 1 1 154 154 GLU CB C 13 38.086 0.001 . . . . . . . . . . 4330 1 749 . 1 1 154 154 GLU HB2 H 1 2.266 0.006 . . . . . . . . . . 4330 1 750 . 1 1 154 154 GLU HB3 H 1 2.054 0.014 . . . . . . . . . . 4330 1 751 . 1 1 154 154 GLU CG C 13 38.085 0.016 . . . . . . . . . . 4330 1 752 . 1 1 154 154 GLU HG2 H 1 2.547 0.004 . 2 . . . . . . . . 4330 1 753 . 1 1 155 155 THR N N 15 121.521 0.000 . . . . . . . . . . 4330 1 754 . 1 1 155 155 THR H H 1 9.143 0.015 . . . . . . . . . . 4330 1 755 . 1 1 155 155 THR CA C 13 62.206 0.000 . . . . . . . . . . 4330 1 756 . 1 1 155 155 THR HA H 1 5.072 0.011 . . . . . . . . . . 4330 1 757 . 1 1 155 155 THR HB H 1 3.977 0.006 . . . . . . . . . . 4330 1 758 . 1 1 155 155 THR HG21 H 1 0.917 0.017 . . . . . . . . . . 4330 1 759 . 1 1 155 155 THR HG22 H 1 0.917 0.017 . . . . . . . . . . 4330 1 760 . 1 1 155 155 THR HG23 H 1 0.917 0.017 . . . . . . . . . . 4330 1 761 . 1 1 156 156 THR N N 15 127.923 0.000 . . . . . . . . . . 4330 1 762 . 1 1 156 156 THR H H 1 9.004 0.010 . . . . . . . . . . 4330 1 763 . 1 1 156 156 THR HA H 1 3.961 0.005 . . . . . . . . . . 4330 1 764 . 1 1 156 156 THR HG21 H 1 0.788 0.000 . . . . . . . . . . 4330 1 765 . 1 1 156 156 THR HG22 H 1 0.788 0.000 . . . . . . . . . . 4330 1 766 . 1 1 156 156 THR HG23 H 1 0.788 0.000 . . . . . . . . . . 4330 1 767 . 1 1 157 157 ILE N N 15 126.055 0.000 . . . . . . . . . . 4330 1 768 . 1 1 157 157 ILE H H 1 7.787 0.013 . . . . . . . . . . 4330 1 769 . 1 1 157 157 ILE HA H 1 4.191 0.011 . . . . . . . . . . 4330 1 770 . 1 1 157 157 ILE HG21 H 1 0.395 0.008 . . . . . . . . . . 4330 1 771 . 1 1 157 157 ILE HG22 H 1 0.395 0.008 . . . . . . . . . . 4330 1 772 . 1 1 157 157 ILE HG23 H 1 0.395 0.008 . . . . . . . . . . 4330 1 773 . 1 1 157 157 ILE CG2 C 13 13.187 0.001 . . . . . . . . . . 4330 1 774 . 1 1 157 157 ILE HG12 H 1 1.395 0.007 . . . . . . . . . . 4330 1 775 . 1 1 157 157 ILE HD11 H 1 -0.526 0.012 . . . . . . . . . . 4330 1 776 . 1 1 157 157 ILE HD12 H 1 -0.526 0.012 . . . . . . . . . . 4330 1 777 . 1 1 157 157 ILE HD13 H 1 -0.526 0.012 . . . . . . . . . . 4330 1 778 . 1 1 157 157 ILE CD1 C 13 27.000 0.001 . . . . . . . . . . 4330 1 779 . 1 1 158 158 LEU N N 15 126.851 0.000 . . . . . . . . . . 4330 1 780 . 1 1 158 158 LEU H H 1 8.707 0.009 . . . . . . . . . . 4330 1 781 . 1 1 158 158 LEU HA H 1 4.646 0.001 . . . . . . . . . . 4330 1 782 . 1 1 158 158 LEU HD11 H 1 0.652 0.000 . . . . . . . . . . 4330 1 783 . 1 1 158 158 LEU HD12 H 1 0.652 0.000 . . . . . . . . . . 4330 1 784 . 1 1 158 158 LEU HD13 H 1 0.652 0.000 . . . . . . . . . . 4330 1 785 . 1 1 158 158 LEU HD21 H 1 0.452 0.008 . . . . . . . . . . 4330 1 786 . 1 1 158 158 LEU HD22 H 1 0.452 0.008 . . . . . . . . . . 4330 1 787 . 1 1 158 158 LEU HD23 H 1 0.452 0.008 . . . . . . . . . . 4330 1 788 . 1 1 158 158 LEU CD2 C 13 17.121 0.001 . . . . . . . . . . 4330 1 789 . 1 1 159 159 ASN N N 15 119.424 0.000 . . . . . . . . . . 4330 1 790 . 1 1 159 159 ASN H H 1 8.670 0.003 . . . . . . . . . . 4330 1 791 . 1 1 159 159 ASN CA C 13 53.729 0.000 . . . . . . . . . . 4330 1 792 . 1 1 159 159 ASN HA H 1 5.634 0.012 . . . . . . . . . . 4330 1 793 . 1 1 159 159 ASN HB2 H 1 2.948 0.008 . 2 . . . . . . . . 4330 1 794 . 1 1 160 160 CYS N N 15 122.940 0.000 . . . . . . . . . . 4330 1 795 . 1 1 160 160 CYS H H 1 9.181 0.007 . . . . . . . . . . 4330 1 796 . 1 1 160 160 CYS CA C 13 54.475 0.000 . . . . . . . . . . 4330 1 797 . 1 1 160 160 CYS HA H 1 5.422 0.011 . . . . . . . . . . 4330 1 798 . 1 1 160 160 CYS HB2 H 1 3.151 0.008 . . . . . . . . . . 4330 1 799 . 1 1 160 160 CYS HB3 H 1 2.871 0.000 . . . . . . . . . . 4330 1 800 . 1 1 161 161 SER N N 15 122.508 0.000 . . . . . . . . . . 4330 1 801 . 1 1 161 161 SER H H 1 9.340 0.008 . . . . . . . . . . 4330 1 802 . 1 1 161 161 SER CA C 13 57.578 0.001 . . . . . . . . . . 4330 1 803 . 1 1 161 161 SER HA H 1 5.443 0.010 . . . . . . . . . . 4330 1 804 . 1 1 161 161 SER HB2 H 1 4.029 0.005 . . . . . . . . . . 4330 1 805 . 1 1 161 161 SER HB3 H 1 3.873 0.005 . . . . . . . . . . 4330 1 806 . 1 1 162 162 TYR N N 15 116.710 0.000 . . . . . . . . . . 4330 1 807 . 1 1 162 162 TYR H H 1 7.817 0.001 . . . . . . . . . . 4330 1 808 . 1 1 162 162 TYR CA C 13 55.638 0.001 . . . . . . . . . . 4330 1 809 . 1 1 162 162 TYR HA H 1 5.605 0.005 . . . . . . . . . . 4330 1 810 . 1 1 162 162 TYR HB2 H 1 3.294 0.012 . . . . . . . . . . 4330 1 811 . 1 1 162 162 TYR HB3 H 1 2.924 0.004 . . . . . . . . . . 4330 1 812 . 1 1 162 162 TYR HD1 H 1 6.847 0.003 . 2 . . . . . . . . 4330 1 813 . 1 1 162 162 TYR HE1 H 1 7.269 0.009 . 2 . . . . . . . . 4330 1 814 . 1 1 163 163 GLU N N 15 116.032 0.000 . . . . . . . . . . 4330 1 815 . 1 1 163 163 GLU H H 1 8.450 0.005 . . . . . . . . . . 4330 1 816 . 1 1 163 163 GLU HA H 1 4.430 0.003 . . . . . . . . . . 4330 1 817 . 1 1 164 164 ASP N N 15 120.627 0.000 . . . . . . . . . . 4330 1 818 . 1 1 164 164 ASP H H 1 7.326 0.005 . . . . . . . . . . 4330 1 819 . 1 1 164 164 ASP HA H 1 4.312 0.002 . . . . . . . . . . 4330 1 820 . 1 1 165 165 SER N N 15 120.896 0.000 . . . . . . . . . . 4330 1 821 . 1 1 165 165 SER H H 1 8.559 0.003 . . . . . . . . . . 4330 1 822 . 1 1 165 165 SER HA H 1 4.740 0.000 . . . . . . . . . . 4330 1 823 . 1 1 165 165 SER HB2 H 1 4.111 0.000 . . . . . . . . . . 4330 1 824 . 1 1 165 165 SER HB3 H 1 3.999 0.000 . . . . . . . . . . 4330 1 825 . 1 1 166 166 THR N N 15 113.935 0.000 . . . . . . . . . . 4330 1 826 . 1 1 166 166 THR H H 1 9.144 0.002 . . . . . . . . . . 4330 1 827 . 1 1 166 166 THR HA H 1 4.382 0.000 . . . . . . . . . . 4330 1 828 . 1 1 166 166 THR HG21 H 1 1.187 0.002 . . . . . . . . . . 4330 1 829 . 1 1 166 166 THR HG22 H 1 1.187 0.002 . . . . . . . . . . 4330 1 830 . 1 1 166 166 THR HG23 H 1 1.187 0.002 . . . . . . . . . . 4330 1 831 . 1 1 167 167 PHE N N 15 122.200 0.000 . . . . . . . . . . 4330 1 832 . 1 1 167 167 PHE H H 1 7.382 0.003 . . . . . . . . . . 4330 1 833 . 1 1 167 167 PHE HA H 1 4.342 0.002 . . . . . . . . . . 4330 1 834 . 1 1 167 167 PHE HB2 H 1 3.015 0.000 . . . . . . . . . . 4330 1 835 . 1 1 167 167 PHE HB3 H 1 2.451 0.000 . . . . . . . . . . 4330 1 836 . 1 1 167 167 PHE HD1 H 1 6.861 0.004 . 2 . . . . . . . . 4330 1 837 . 1 1 168 168 ASP N N 15 118.530 0.000 . . . . . . . . . . 4330 1 838 . 1 1 168 168 ASP H H 1 8.857 0.002 . . . . . . . . . . 4330 1 839 . 1 1 168 168 ASP HA H 1 4.758 0.001 . . . . . . . . . . 4330 1 840 . 1 1 169 169 TYR N N 15 123.434 0.000 . . . . . . . . . . 4330 1 841 . 1 1 169 169 TYR H H 1 6.983 0.002 . . . . . . . . . . 4330 1 842 . 1 1 169 169 TYR CA C 13 57.999 0.000 . . . . . . . . . . 4330 1 843 . 1 1 169 169 TYR HA H 1 4.516 0.023 . . . . . . . . . . 4330 1 844 . 1 1 169 169 TYR HD1 H 1 6.613 0.011 . 2 . . . . . . . . 4330 1 845 . 1 1 169 169 TYR HE1 H 1 6.419 0.006 . 2 . . . . . . . . 4330 1 846 . 1 1 170 170 PHE N N 15 122.803 0.000 . . . . . . . . . . 4330 1 847 . 1 1 170 170 PHE H H 1 7.762 0.009 . . . . . . . . . . 4330 1 848 . 1 1 170 170 PHE HB2 H 1 2.661 0.000 . . . . . . . . . . 4330 1 849 . 1 1 170 170 PHE HD1 H 1 6.443 0.009 . 2 . . . . . . . . 4330 1 850 . 1 1 171 171 PRO HA H 1 4.708 0.010 . . . . . . . . . . 4330 1 851 . 1 1 172 172 TRP N N 15 117.574 0.000 . . . . . . . . . . 4330 1 852 . 1 1 172 172 TRP H H 1 9.006 0.010 . . . . . . . . . . 4330 1 853 . 1 1 172 172 TRP HA H 1 5.501 0.002 . . . . . . . . . . 4330 1 854 . 1 1 172 172 TRP HB2 H 1 2.975 0.000 . . . . . . . . . . 4330 1 855 . 1 1 172 172 TRP HB3 H 1 2.830 0.001 . . . . . . . . . . 4330 1 856 . 1 1 172 172 TRP HD1 H 1 7.191 0.003 . . . . . . . . . . 4330 1 857 . 1 1 173 173 TYR N N 15 122.231 0.000 . . . . . . . . . . 4330 1 858 . 1 1 173 173 TYR H H 1 9.479 0.002 . . . . . . . . . . 4330 1 859 . 1 1 173 173 TYR HA H 1 4.821 0.002 . . . . . . . . . . 4330 1 860 . 1 1 173 173 TYR HD1 H 1 6.449 0.005 . 2 . . . . . . . . 4330 1 861 . 1 1 173 173 TYR HE1 H 1 6.726 0.001 . 2 . . . . . . . . 4330 1 862 . 1 1 174 174 ARG N N 15 122.963 0.000 . . . . . . . . . . 4330 1 863 . 1 1 174 174 ARG H H 1 9.064 0.002 . . . . . . . . . . 4330 1 864 . 1 1 174 174 ARG HA H 1 4.618 0.000 . . . . . . . . . . 4330 1 865 . 1 1 175 175 GLN N N 15 129.484 0.000 . . . . . . . . . . 4330 1 866 . 1 1 175 175 GLN H H 1 9.125 0.003 . . . . . . . . . . 4330 1 867 . 1 1 175 175 GLN CA C 13 53.325 0.000 . . . . . . . . . . 4330 1 868 . 1 1 175 175 GLN HA H 1 4.474 0.013 . . . . . . . . . . 4330 1 869 . 1 1 176 176 PHE N N 15 132.130 0.000 . . . . . . . . . . 4330 1 870 . 1 1 176 176 PHE H H 1 9.250 0.002 . . . . . . . . . . 4330 1 871 . 1 1 176 176 PHE HA H 1 4.712 0.009 . . . . . . . . . . 4330 1 872 . 1 1 176 176 PHE HB2 H 1 3.339 0.000 . . . . . . . . . . 4330 1 873 . 1 1 176 176 PHE HB3 H 1 2.509 0.000 . . . . . . . . . . 4330 1 874 . 1 1 176 176 PHE HD1 H 1 7.439 0.006 . . . . . . . . . . 4330 1 875 . 1 1 177 177 PRO HA H 1 4.665 0.000 . . . . . . . . . . 4330 1 876 . 1 1 177 177 PRO HB2 H 1 2.164 0.000 . . . . . . . . . . 4330 1 877 . 1 1 177 177 PRO HB3 H 1 2.035 0.000 . . . . . . . . . . 4330 1 878 . 1 1 178 178 GLY N N 15 106.410 0.000 . . . . . . . . . . 4330 1 879 . 1 1 178 178 GLY H H 1 6.909 0.002 . . . . . . . . . . 4330 1 880 . 1 1 178 178 GLY HA3 H 1 3.762 0.000 . . . . . . . . . . 4330 1 881 . 1 1 178 178 GLY HA2 H 1 3.619 0.000 . . . . . . . . . . 4330 1 882 . 1 1 179 179 LYS N N 15 118.724 0.000 . . . . . . . . . . 4330 1 883 . 1 1 179 179 LYS H H 1 8.385 0.000 . . . . . . . . . . 4330 1 884 . 1 1 181 181 PRO HA H 1 4.031 0.010 . . . . . . . . . . 4330 1 885 . 1 1 182 182 ALA N N 15 121.367 0.000 . . . . . . . . . . 4330 1 886 . 1 1 182 182 ALA H H 1 8.145 0.004 . . . . . . . . . . 4330 1 887 . 1 1 182 182 ALA HA H 1 4.747 0.015 . . . . . . . . . . 4330 1 888 . 1 1 182 182 ALA HB1 H 1 1.413 0.009 . . . . . . . . . . 4330 1 889 . 1 1 182 182 ALA HB2 H 1 1.413 0.009 . . . . . . . . . . 4330 1 890 . 1 1 182 182 ALA HB3 H 1 1.413 0.009 . . . . . . . . . . 4330 1 891 . 1 1 182 182 ALA CB C 13 22.350 0.007 . . . . . . . . . . 4330 1 892 . 1 1 183 183 LEU N N 15 127.535 0.000 . . . . . . . . . . 4330 1 893 . 1 1 183 183 LEU H H 1 8.592 0.004 . . . . . . . . . . 4330 1 894 . 1 1 183 183 LEU HA H 1 4.623 0.000 . . . . . . . . . . 4330 1 895 . 1 1 183 183 LEU HB2 H 1 1.618 0.003 . . . . . . . . . . 4330 1 896 . 1 1 183 183 LEU HB3 H 1 1.356 0.022 . . . . . . . . . . 4330 1 897 . 1 1 183 183 LEU HG H 1 0.958 0.000 . . . . . . . . . . 4330 1 898 . 1 1 183 183 LEU HD11 H 1 0.517 0.003 . . . . . . . . . . 4330 1 899 . 1 1 183 183 LEU HD12 H 1 0.517 0.003 . . . . . . . . . . 4330 1 900 . 1 1 183 183 LEU HD13 H 1 0.517 0.003 . . . . . . . . . . 4330 1 901 . 1 1 183 183 LEU HD21 H 1 0.387 0.010 . . . . . . . . . . 4330 1 902 . 1 1 183 183 LEU HD22 H 1 0.387 0.010 . . . . . . . . . . 4330 1 903 . 1 1 183 183 LEU HD23 H 1 0.387 0.010 . . . . . . . . . . 4330 1 904 . 1 1 183 183 LEU CD1 C 13 26.194 0.004 . . . . . . . . . . 4330 1 905 . 1 1 183 183 LEU CD2 C 13 24.760 0.001 . . . . . . . . . . 4330 1 906 . 1 1 184 184 LEU N N 15 129.276 0.000 . . . . . . . . . . 4330 1 907 . 1 1 184 184 LEU H H 1 9.118 0.010 . . . . . . . . . . 4330 1 908 . 1 1 184 184 LEU HA H 1 4.364 0.005 . . . . . . . . . . 4330 1 909 . 1 1 184 184 LEU HD11 H 1 0.414 0.030 . . . . . . . . . . 4330 1 910 . 1 1 184 184 LEU HD12 H 1 0.414 0.030 . . . . . . . . . . 4330 1 911 . 1 1 184 184 LEU HD13 H 1 0.414 0.030 . . . . . . . . . . 4330 1 912 . 1 1 184 184 LEU HD21 H 1 0.220 0.024 . . . . . . . . . . 4330 1 913 . 1 1 184 184 LEU HD22 H 1 0.220 0.024 . . . . . . . . . . 4330 1 914 . 1 1 184 184 LEU HD23 H 1 0.220 0.024 . . . . . . . . . . 4330 1 915 . 1 1 184 184 LEU CD1 C 13 24.976 0.612 . . . . . . . . . . 4330 1 916 . 1 1 184 184 LEU CD2 C 13 21.395 0.000 . . . . . . . . . . 4330 1 917 . 1 1 185 185 ILE N N 15 114.829 0.000 . . . . . . . . . . 4330 1 918 . 1 1 185 185 ILE H H 1 7.338 0.003 . . . . . . . . . . 4330 1 919 . 1 1 185 185 ILE HA H 1 4.337 0.013 . . . . . . . . . . 4330 1 920 . 1 1 185 185 ILE HB H 1 1.832 0.008 . . . . . . . . . . 4330 1 921 . 1 1 185 185 ILE HG21 H 1 0.667 0.009 . . . . . . . . . . 4330 1 922 . 1 1 185 185 ILE HG22 H 1 0.667 0.009 . . . . . . . . . . 4330 1 923 . 1 1 185 185 ILE HG23 H 1 0.667 0.009 . . . . . . . . . . 4330 1 924 . 1 1 185 185 ILE CG2 C 13 15.716 0.013 . . . . . . . . . . 4330 1 925 . 1 1 185 185 ILE HG12 H 1 1.573 0.003 . . . . . . . . . . 4330 1 926 . 1 1 185 185 ILE HG13 H 1 1.594 0.002 . . . . . . . . . . 4330 1 927 . 1 1 185 185 ILE HD11 H 1 0.456 0.005 . . . . . . . . . . 4330 1 928 . 1 1 185 185 ILE HD12 H 1 0.456 0.005 . . . . . . . . . . 4330 1 929 . 1 1 185 185 ILE HD13 H 1 0.456 0.005 . . . . . . . . . . 4330 1 930 . 1 1 185 185 ILE CD1 C 13 14.317 0.001 . . . . . . . . . . 4330 1 931 . 1 1 186 186 ALA N N 15 127.474 0.000 . . . . . . . . . . 4330 1 932 . 1 1 186 186 ALA H H 1 8.278 0.007 . . . . . . . . . . 4330 1 933 . 1 1 186 186 ALA CA C 13 51.505 0.000 . . . . . . . . . . 4330 1 934 . 1 1 186 186 ALA HA H 1 5.076 0.011 . . . . . . . . . . 4330 1 935 . 1 1 186 186 ALA HB1 H 1 1.017 0.003 . . . . . . . . . . 4330 1 936 . 1 1 186 186 ALA HB2 H 1 1.017 0.003 . . . . . . . . . . 4330 1 937 . 1 1 186 186 ALA HB3 H 1 1.017 0.003 . . . . . . . . . . 4330 1 938 . 1 1 186 186 ALA CB C 13 24.151 0.002 . . . . . . . . . . 4330 1 939 . 1 1 187 187 ILE N N 15 118.314 0.000 . . . . . . . . . . 4330 1 940 . 1 1 187 187 ILE H H 1 7.271 0.001 . . . . . . . . . . 4330 1 941 . 1 1 187 187 ILE HA H 1 4.614 0.001 . . . . . . . . . . 4330 1 942 . 1 1 187 187 ILE HB H 1 1.811 0.000 . . . . . . . . . . 4330 1 943 . 1 1 187 187 ILE HG21 H 1 1.000 0.002 . . . . . . . . . . 4330 1 944 . 1 1 187 187 ILE HG22 H 1 1.000 0.002 . . . . . . . . . . 4330 1 945 . 1 1 187 187 ILE HG23 H 1 1.000 0.002 . . . . . . . . . . 4330 1 946 . 1 1 187 187 ILE HG12 H 1 1.526 0.000 . . . . . . . . . . 4330 1 947 . 1 1 187 187 ILE HG13 H 1 1.372 0.000 . . . . . . . . . . 4330 1 948 . 1 1 187 187 ILE HD11 H 1 0.705 0.000 . . . . . . . . . . 4330 1 949 . 1 1 187 187 ILE HD12 H 1 0.705 0.000 . . . . . . . . . . 4330 1 950 . 1 1 187 187 ILE HD13 H 1 0.705 0.000 . . . . . . . . . . 4330 1 951 . 1 1 188 188 SER N N 15 119.671 0.000 . . . . . . . . . . 4330 1 952 . 1 1 188 188 SER H H 1 7.864 0.004 . . . . . . . . . . 4330 1 953 . 1 1 188 188 SER CA C 13 56.745 0.000 . . . . . . . . . . 4330 1 954 . 1 1 188 188 SER HA H 1 5.256 0.011 . . . . . . . . . . 4330 1 955 . 1 1 188 188 SER HB2 H 1 3.987 0.009 . . . . . . . . . . 4330 1 956 . 1 1 188 188 SER HB3 H 1 3.744 0.000 . . . . . . . . . . 4330 1 957 . 1 1 189 189 LEU N N 15 116.865 0.000 . . . . . . . . . . 4330 1 958 . 1 1 189 189 LEU H H 1 7.675 0.002 . . . . . . . . . . 4330 1 959 . 1 1 189 189 LEU HA H 1 4.352 0.002 . . . . . . . . . . 4330 1 960 . 1 1 189 189 LEU HB2 H 1 1.949 0.002 . 2 . . . . . . . . 4330 1 961 . 1 1 189 189 LEU HD11 H 1 1.236 0.000 . . . . . . . . . . 4330 1 962 . 1 1 189 189 LEU HD12 H 1 1.236 0.000 . . . . . . . . . . 4330 1 963 . 1 1 189 189 LEU HD13 H 1 1.236 0.000 . . . . . . . . . . 4330 1 964 . 1 1 189 189 LEU HD21 H 1 1.127 0.001 . . . . . . . . . . 4330 1 965 . 1 1 189 189 LEU HD22 H 1 1.127 0.001 . . . . . . . . . . 4330 1 966 . 1 1 189 189 LEU HD23 H 1 1.127 0.001 . . . . . . . . . . 4330 1 967 . 1 1 190 190 VAL N N 15 110.512 0.000 . . . . . . . . . . 4330 1 968 . 1 1 190 190 VAL H H 1 7.249 0.004 . . . . . . . . . . 4330 1 969 . 1 1 190 190 VAL HA H 1 4.161 0.002 . . . . . . . . . . 4330 1 970 . 1 1 190 190 VAL HB H 1 1.866 0.000 . . . . . . . . . . 4330 1 971 . 1 1 190 190 VAL HG11 H 1 0.935 0.001 . 2 . . . . . . . . 4330 1 972 . 1 1 190 190 VAL HG12 H 1 0.935 0.001 . 2 . . . . . . . . 4330 1 973 . 1 1 190 190 VAL HG13 H 1 0.935 0.001 . 2 . . . . . . . . 4330 1 974 . 1 1 191 191 SER N N 15 117.420 0.000 . . . . . . . . . . 4330 1 975 . 1 1 191 191 SER H H 1 7.978 0.001 . . . . . . . . . . 4330 1 976 . 1 1 191 191 SER HA H 1 4.882 0.000 . . . . . . . . . . 4330 1 977 . 1 1 191 191 SER HB2 H 1 3.939 0.000 . . . . . . . . . . 4330 1 978 . 1 1 191 191 SER HB3 H 1 3.752 0.000 . . . . . . . . . . 4330 1 979 . 1 1 192 192 ASN N N 15 117.266 0.000 . . . . . . . . . . 4330 1 980 . 1 1 192 192 ASN H H 1 8.551 0.003 . . . . . . . . . . 4330 1 981 . 1 1 192 192 ASN HA H 1 4.744 0.000 . . . . . . . . . . 4330 1 982 . 1 1 192 192 ASN HB2 H 1 3.136 0.000 . . . . . . . . . . 4330 1 983 . 1 1 192 192 ASN HB3 H 1 2.907 0.001 . . . . . . . . . . 4330 1 984 . 1 1 193 193 LYS N N 15 121.306 0.000 . . . . . . . . . . 4330 1 985 . 1 1 193 193 LYS H H 1 7.783 0.002 . . . . . . . . . . 4330 1 986 . 1 1 193 193 LYS CA C 13 55.362 0.000 . . . . . . . . . . 4330 1 987 . 1 1 193 193 LYS HA H 1 5.094 0.009 . . . . . . . . . . 4330 1 988 . 1 1 194 194 LYS N N 15 125.531 0.000 . . . . . . . . . . 4330 1 989 . 1 1 194 194 LYS H H 1 8.459 0.002 . . . . . . . . . . 4330 1 990 . 1 1 194 194 LYS HA H 1 4.606 0.000 . . . . . . . . . . 4330 1 991 . 1 1 195 195 GLU HA H 1 4.951 0.006 . . . . . . . . . . 4330 1 992 . 1 1 196 196 ASP N N 15 124.729 0.000 . . . . . . . . . . 4330 1 993 . 1 1 196 196 ASP H H 1 9.126 0.004 . . . . . . . . . . 4330 1 994 . 1 1 196 196 ASP HA H 1 4.657 0.010 . . . . . . . . . . 4330 1 995 . 1 1 196 196 ASP HB2 H 1 2.884 0.005 . . . . . . . . . . 4330 1 996 . 1 1 196 196 ASP HB3 H 1 2.407 0.007 . . . . . . . . . . 4330 1 997 . 1 1 197 197 GLY N N 15 114.953 0.000 . . . . . . . . . . 4330 1 998 . 1 1 197 197 GLY H H 1 8.851 0.002 . . . . . . . . . . 4330 1 999 . 1 1 197 197 GLY HA3 H 1 4.040 0.001 . . . . . . . . . . 4330 1 1000 . 1 1 197 197 GLY HA2 H 1 3.585 0.000 . . . . . . . . . . 4330 1 1001 . 1 1 198 198 ARG N N 15 126.986 0.000 . . . . . . . . . . 4330 1 1002 . 1 1 198 198 ARG H H 1 8.776 0.005 . . . . . . . . . . 4330 1 1003 . 1 1 198 198 ARG HA H 1 3.939 0.000 . . . . . . . . . . 4330 1 1004 . 1 1 199 199 PHE N N 15 119.054 0.000 . . . . . . . . . . 4330 1 1005 . 1 1 199 199 PHE H H 1 7.896 0.001 . . . . . . . . . . 4330 1 1006 . 1 1 199 199 PHE CA C 13 56.738 0.003 . . . . . . . . . . 4330 1 1007 . 1 1 199 199 PHE HA H 1 5.088 0.012 . . . . . . . . . . 4330 1 1008 . 1 1 199 199 PHE HB2 H 1 3.145 0.008 . . . . . . . . . . 4330 1 1009 . 1 1 199 199 PHE HB3 H 1 2.568 0.006 . . . . . . . . . . 4330 1 1010 . 1 1 199 199 PHE HD1 H 1 7.167 0.003 . 2 . . . . . . . . 4330 1 1011 . 1 1 199 199 PHE HE1 H 1 7.289 0.000 . 2 . . . . . . . . 4330 1 1012 . 1 1 200 200 THR N N 15 117.574 0.000 . . . . . . . . . . 4330 1 1013 . 1 1 200 200 THR H H 1 8.661 0.006 . . . . . . . . . . 4330 1 1014 . 1 1 200 200 THR CA C 13 61.287 0.001 . . . . . . . . . . 4330 1 1015 . 1 1 200 200 THR HA H 1 5.117 0.012 . . . . . . . . . . 4330 1 1016 . 1 1 200 200 THR HG21 H 1 0.270 0.008 . . . . . . . . . . 4330 1 1017 . 1 1 200 200 THR HG22 H 1 0.270 0.008 . . . . . . . . . . 4330 1 1018 . 1 1 200 200 THR HG23 H 1 0.270 0.008 . . . . . . . . . . 4330 1 1019 . 1 1 201 201 ILE N N 15 124.112 0.000 . . . . . . . . . . 4330 1 1020 . 1 1 201 201 ILE H H 1 8.901 0.002 . . . . . . . . . . 4330 1 1021 . 1 1 201 201 ILE HA H 1 5.062 0.002 . . . . . . . . . . 4330 1 1022 . 1 1 201 201 ILE HG21 H 1 0.801 0.000 . . . . . . . . . . 4330 1 1023 . 1 1 201 201 ILE HG22 H 1 0.801 0.000 . . . . . . . . . . 4330 1 1024 . 1 1 201 201 ILE HG23 H 1 0.801 0.000 . . . . . . . . . . 4330 1 1025 . 1 1 201 201 ILE HG12 H 1 1.538 0.000 . . . . . . . . . . 4330 1 1026 . 1 1 201 201 ILE HG13 H 1 1.333 0.000 . . . . . . . . . . 4330 1 1027 . 1 1 201 201 ILE HD11 H 1 0.234 0.002 . . . . . . . . . . 4330 1 1028 . 1 1 201 201 ILE HD12 H 1 0.234 0.002 . . . . . . . . . . 4330 1 1029 . 1 1 201 201 ILE HD13 H 1 0.234 0.002 . . . . . . . . . . 4330 1 1030 . 1 1 202 202 PHE N N 15 124.636 0.000 . . . . . . . . . . 4330 1 1031 . 1 1 202 202 PHE H H 1 8.958 0.004 . . . . . . . . . . 4330 1 1032 . 1 1 202 202 PHE HA H 1 4.870 0.006 . . . . . . . . . . 4330 1 1033 . 1 1 202 202 PHE HB2 H 1 3.020 0.000 . . . . . . . . . . 4330 1 1034 . 1 1 202 202 PHE HB3 H 1 2.722 0.000 . . . . . . . . . . 4330 1 1035 . 1 1 202 202 PHE HD1 H 1 6.846 0.004 . 2 . . . . . . . . 4330 1 1036 . 1 1 203 203 PHE N N 15 124.575 0.000 . . . . . . . . . . 4330 1 1037 . 1 1 203 203 PHE H H 1 8.647 0.004 . . . . . . . . . . 4330 1 1038 . 1 1 203 203 PHE CA C 13 55.223 0.000 . . . . . . . . . . 4330 1 1039 . 1 1 203 203 PHE HA H 1 5.211 0.011 . . . . . . . . . . 4330 1 1040 . 1 1 203 203 PHE HB2 H 1 3.166 0.011 . . . . . . . . . . 4330 1 1041 . 1 1 203 203 PHE HB3 H 1 2.776 0.002 . . . . . . . . . . 4330 1 1042 . 1 1 203 203 PHE HD1 H 1 7.197 0.003 . 2 . . . . . . . . 4330 1 1043 . 1 1 204 204 ASN N N 15 128.430 0.000 . . . . . . . . . . 4330 1 1044 . 1 1 204 204 ASN H H 1 8.730 0.004 . . . . . . . . . . 4330 1 1045 . 1 1 204 204 ASN HA H 1 4.684 0.000 . . . . . . . . . . 4330 1 1046 . 1 1 204 204 ASN HB2 H 1 2.962 0.008 . . . . . . . . . . 4330 1 1047 . 1 1 204 204 ASN HB3 H 1 2.556 0.000 . . . . . . . . . . 4330 1 1048 . 1 1 205 205 LYS N N 15 124.914 0.000 . . . . . . . . . . 4330 1 1049 . 1 1 205 205 LYS H H 1 8.051 0.011 . . . . . . . . . . 4330 1 1050 . 1 1 205 205 LYS CA C 13 59.003 0.004 . . . . . . . . . . 4330 1 1051 . 1 1 205 205 LYS HA H 1 3.678 0.008 . . . . . . . . . . 4330 1 1052 . 1 1 205 205 LYS HB2 H 1 1.850 0.002 . . . . . . . . . . 4330 1 1053 . 1 1 205 205 LYS HB3 H 1 1.655 0.008 . . . . . . . . . . 4330 1 1054 . 1 1 205 205 LYS HG2 H 1 1.505 0.013 . . . . . . . . . . 4330 1 1055 . 1 1 205 205 LYS HG3 H 1 1.315 0.012 . . . . . . . . . . 4330 1 1056 . 1 1 205 205 LYS HD2 H 1 1.164 0.000 . 2 . . . . . . . . 4330 1 1057 . 1 1 206 206 ARG N N 15 119.178 0.000 . . . . . . . . . . 4330 1 1058 . 1 1 206 206 ARG H H 1 8.106 0.004 . . . . . . . . . . 4330 1 1059 . 1 1 206 206 ARG HA H 1 3.978 0.005 . . . . . . . . . . 4330 1 1060 . 1 1 207 207 GLU N N 15 114.367 0.000 . . . . . . . . . . 4330 1 1061 . 1 1 207 207 GLU H H 1 7.077 0.002 . . . . . . . . . . 4330 1 1062 . 1 1 207 207 GLU HA H 1 4.178 0.000 . . . . . . . . . . 4330 1 1063 . 1 1 208 208 LYS N N 15 118.530 0.000 . . . . . . . . . . 4330 1 1064 . 1 1 208 208 LYS H H 1 7.664 0.003 . . . . . . . . . . 4330 1 1065 . 1 1 208 208 LYS HA H 1 3.379 0.001 . . . . . . . . . . 4330 1 1066 . 1 1 208 208 LYS HB2 H 1 1.573 0.000 . 2 . . . . . . . . 4330 1 1067 . 1 1 209 209 LYS N N 15 113.570 0.000 . . . . . . . . . . 4330 1 1068 . 1 1 209 209 LYS H H 1 7.402 0.007 . . . . . . . . . . 4330 1 1069 . 1 1 209 209 LYS HA H 1 5.096 0.012 . . . . . . . . . . 4330 1 1070 . 1 1 209 209 LYS HB2 H 1 1.791 0.010 . 2 . . . . . . . . 4330 1 1071 . 1 1 209 209 LYS HG2 H 1 1.484 0.007 . 2 . . . . . . . . 4330 1 1072 . 1 1 210 210 LEU N N 15 121.491 0.000 . . . . . . . . . . 4330 1 1073 . 1 1 210 210 LEU H H 1 9.372 0.009 . . . . . . . . . . 4330 1 1074 . 1 1 210 210 LEU HA H 1 5.446 0.008 . . . . . . . . . . 4330 1 1075 . 1 1 210 210 LEU HB2 H 1 1.595 0.000 . 2 . . . . . . . . 4330 1 1076 . 1 1 210 210 LEU HD11 H 1 0.671 0.007 . . . . . . . . . . 4330 1 1077 . 1 1 210 210 LEU HD12 H 1 0.671 0.007 . . . . . . . . . . 4330 1 1078 . 1 1 210 210 LEU HD13 H 1 0.671 0.007 . . . . . . . . . . 4330 1 1079 . 1 1 210 210 LEU HD21 H 1 0.432 0.010 . . . . . . . . . . 4330 1 1080 . 1 1 210 210 LEU HD22 H 1 0.432 0.010 . . . . . . . . . . 4330 1 1081 . 1 1 210 210 LEU HD23 H 1 0.432 0.010 . . . . . . . . . . 4330 1 1082 . 1 1 210 210 LEU CD1 C 13 27.335 0.000 . . . . . . . . . . 4330 1 1083 . 1 1 210 210 LEU CD2 C 13 26.296 0.000 . . . . . . . . . . 4330 1 1084 . 1 1 211 211 SER N N 15 114.768 0.000 . . . . . . . . . . 4330 1 1085 . 1 1 211 211 SER H H 1 9.031 0.009 . . . . . . . . . . 4330 1 1086 . 1 1 211 211 SER HA H 1 5.746 0.001 . . . . . . . . . . 4330 1 1087 . 1 1 211 211 SER HB2 H 1 3.869 0.018 . . . . . . . . . . 4330 1 1088 . 1 1 211 211 SER HB3 H 1 3.726 0.005 . . . . . . . . . . 4330 1 1089 . 1 1 212 212 LEU N N 15 127.813 0.000 . . . . . . . . . . 4330 1 1090 . 1 1 212 212 LEU H H 1 8.961 0.002 . . . . . . . . . . 4330 1 1091 . 1 1 212 212 LEU HA H 1 4.778 0.001 . . . . . . . . . . 4330 1 1092 . 1 1 212 212 LEU HB2 H 1 1.628 0.000 . 2 . . . . . . . . 4330 1 1093 . 1 1 212 212 LEU HD11 H 1 0.654 0.006 . . . . . . . . . . 4330 1 1094 . 1 1 212 212 LEU HD12 H 1 0.654 0.006 . . . . . . . . . . 4330 1 1095 . 1 1 212 212 LEU HD13 H 1 0.654 0.006 . . . . . . . . . . 4330 1 1096 . 1 1 212 212 LEU HD21 H 1 -0.782 0.000 . . . . . . . . . . 4330 1 1097 . 1 1 212 212 LEU HD22 H 1 -0.782 0.000 . . . . . . . . . . 4330 1 1098 . 1 1 212 212 LEU HD23 H 1 -0.782 0.000 . . . . . . . . . . 4330 1 1099 . 1 1 213 213 HIS N N 15 125.623 0.000 . . . . . . . . . . 4330 1 1100 . 1 1 213 213 HIS H H 1 9.832 0.001 . . . . . . . . . . 4330 1 1101 . 1 1 213 213 HIS CA C 13 52.601 0.015 . . . . . . . . . . 4330 1 1102 . 1 1 213 213 HIS HA H 1 5.813 0.019 . . . . . . . . . . 4330 1 1103 . 1 1 213 213 HIS HB2 H 1 3.534 0.013 . . . . . . . . . . 4330 1 1104 . 1 1 213 213 HIS HB3 H 1 3.208 0.005 . . . . . . . . . . 4330 1 1105 . 1 1 213 213 HIS HD2 H 1 6.926 0.001 . . . . . . . . . . 4330 1 1106 . 1 1 213 213 HIS HE1 H 1 8.656 0.000 . . . . . . . . . . 4330 1 1107 . 1 1 214 214 ILE N N 15 123.526 0.000 . . . . . . . . . . 4330 1 1108 . 1 1 214 214 ILE H H 1 8.985 0.004 . . . . . . . . . . 4330 1 1109 . 1 1 214 214 ILE CA C 13 60.448 0.000 . . . . . . . . . . 4330 1 1110 . 1 1 214 214 ILE HA H 1 4.461 0.014 . . . . . . . . . . 4330 1 1111 . 1 1 214 214 ILE HG21 H 1 0.897 0.000 . . . . . . . . . . 4330 1 1112 . 1 1 214 214 ILE HG22 H 1 0.897 0.000 . . . . . . . . . . 4330 1 1113 . 1 1 214 214 ILE HG23 H 1 0.897 0.000 . . . . . . . . . . 4330 1 1114 . 1 1 214 214 ILE HG12 H 1 1.521 0.002 . 2 . . . . . . . . 4330 1 1115 . 1 1 214 214 ILE HD11 H 1 0.340 0.009 . . . . . . . . . . 4330 1 1116 . 1 1 214 214 ILE HD12 H 1 0.340 0.009 . . . . . . . . . . 4330 1 1117 . 1 1 214 214 ILE HD13 H 1 0.340 0.009 . . . . . . . . . . 4330 1 1118 . 1 1 215 215 THR N N 15 121.367 0.000 . . . . . . . . . . 4330 1 1119 . 1 1 215 215 THR H H 1 8.790 0.004 . . . . . . . . . . 4330 1 1120 . 1 1 215 215 THR HA H 1 4.201 0.004 . . . . . . . . . . 4330 1 1121 . 1 1 215 215 THR HB H 1 3.923 0.000 . . . . . . . . . . 4330 1 1122 . 1 1 215 215 THR HG21 H 1 1.183 0.002 . . . . . . . . . . 4330 1 1123 . 1 1 215 215 THR HG22 H 1 1.183 0.002 . . . . . . . . . . 4330 1 1124 . 1 1 215 215 THR HG23 H 1 1.183 0.002 . . . . . . . . . . 4330 1 1125 . 1 1 216 216 ASP N N 15 121.521 0.000 . . . . . . . . . . 4330 1 1126 . 1 1 216 216 ASP H H 1 8.898 0.001 . . . . . . . . . . 4330 1 1127 . 1 1 216 216 ASP CA C 13 53.782 0.000 . . . . . . . . . . 4330 1 1128 . 1 1 216 216 ASP HA H 1 3.952 0.014 . . . . . . . . . . 4330 1 1129 . 1 1 216 216 ASP HB2 H 1 2.282 0.000 . 2 . . . . . . . . 4330 1 1130 . 1 1 217 217 SER N N 15 111.344 0.000 . . . . . . . . . . 4330 1 1131 . 1 1 217 217 SER H H 1 7.593 0.003 . . . . . . . . . . 4330 1 1132 . 1 1 217 217 SER HA H 1 3.927 0.000 . . . . . . . . . . 4330 1 1133 . 1 1 217 217 SER HB2 H 1 3.679 0.002 . . . . . . . . . . 4330 1 1134 . 1 1 217 217 SER HB3 H 1 3.516 0.003 . . . . . . . . . . 4330 1 1135 . 1 1 218 218 GLN N N 15 123.927 0.000 . . . . . . . . . . 4330 1 1136 . 1 1 218 218 GLN H H 1 9.674 0.002 . . . . . . . . . . 4330 1 1137 . 1 1 218 218 GLN HA H 1 4.802 0.001 . . . . . . . . . . 4330 1 1138 . 1 1 219 219 PRO HA H 1 3.777 0.000 . . . . . . . . . . 4330 1 1139 . 1 1 219 219 PRO HB2 H 1 2.205 0.000 . . . . . . . . . . 4330 1 1140 . 1 1 220 220 GLY N N 15 104.313 0.000 . . . . . . . . . . 4330 1 1141 . 1 1 220 220 GLY H H 1 8.644 0.001 . . . . . . . . . . 4330 1 1142 . 1 1 220 220 GLY HA3 H 1 4.745 0.002 . . . . . . . . . . 4330 1 1143 . 1 1 220 220 GLY HA2 H 1 4.148 0.004 . . . . . . . . . . 4330 1 1144 . 1 1 221 221 ASP N N 15 117.778 0.000 . . . . . . . . . . 4330 1 1145 . 1 1 221 221 ASP H H 1 8.662 0.002 . . . . . . . . . . 4330 1 1146 . 1 1 221 221 ASP HA H 1 5.737 0.003 . . . . . . . . . . 4330 1 1147 . 1 1 222 222 SER N N 15 118.653 0.000 . . . . . . . . . . 4330 1 1148 . 1 1 222 222 SER H H 1 8.002 0.003 . . . . . . . . . . 4330 1 1149 . 1 1 222 222 SER HB2 H 1 4.381 0.000 . . . . . . . . . . 4330 1 1150 . 1 1 222 222 SER HB3 H 1 4.199 0.000 . . . . . . . . . . 4330 1 1151 . 1 1 223 223 ALA N N 15 125.777 0.000 . . . . . . . . . . 4330 1 1152 . 1 1 223 223 ALA H H 1 8.531 0.005 . . . . . . . . . . 4330 1 1153 . 1 1 223 223 ALA CA C 13 51.956 0.000 . . . . . . . . . . 4330 1 1154 . 1 1 223 223 ALA HA H 1 4.299 0.016 . . . . . . . . . . 4330 1 1155 . 1 1 223 223 ALA HB1 H 1 1.501 0.000 . . . . . . . . . . 4330 1 1156 . 1 1 223 223 ALA HB2 H 1 1.501 0.000 . . . . . . . . . . 4330 1 1157 . 1 1 223 223 ALA HB3 H 1 1.501 0.000 . . . . . . . . . . 4330 1 1158 . 1 1 224 224 THR N N 15 115.076 0.000 . . . . . . . . . . 4330 1 1159 . 1 1 224 224 THR H H 1 7.991 0.004 . . . . . . . . . . 4330 1 1160 . 1 1 224 224 THR CA C 13 62.679 0.000 . . . . . . . . . . 4330 1 1161 . 1 1 224 224 THR HA H 1 5.001 0.008 . . . . . . . . . . 4330 1 1162 . 1 1 224 224 THR HB H 1 3.706 0.012 . . . . . . . . . . 4330 1 1163 . 1 1 224 224 THR HG21 H 1 0.731 0.007 . . . . . . . . . . 4330 1 1164 . 1 1 224 224 THR HG22 H 1 0.731 0.007 . . . . . . . . . . 4330 1 1165 . 1 1 224 224 THR HG23 H 1 0.731 0.007 . . . . . . . . . . 4330 1 1166 . 1 1 224 224 THR CG2 C 13 20.318 0.000 . . . . . . . . . . 4330 1 1167 . 1 1 225 225 TYR N N 15 125.639 0.000 . . . . . . . . . . 4330 1 1168 . 1 1 225 225 TYR H H 1 8.710 0.010 . . . . . . . . . . 4330 1 1169 . 1 1 225 225 TYR HA H 1 4.727 0.000 . . . . . . . . . . 4330 1 1170 . 1 1 225 225 TYR HB3 H 1 2.875 0.003 . . . . . . . . . . 4330 1 1171 . 1 1 225 225 TYR HD1 H 1 6.774 0.004 . 2 . . . . . . . . 4330 1 1172 . 1 1 226 226 PHE N N 15 123.865 0.000 . . . . . . . . . . 4330 1 1173 . 1 1 226 226 PHE H H 1 10.030 0.007 . . . . . . . . . . 4330 1 1174 . 1 1 226 226 PHE HA H 1 4.826 0.001 . . . . . . . . . . 4330 1 1175 . 1 1 226 226 PHE HB2 H 1 2.971 0.000 . . . . . . . . . . 4330 1 1176 . 1 1 226 226 PHE HB3 H 1 2.766 0.007 . . . . . . . . . . 4330 1 1177 . 1 1 226 226 PHE HD1 H 1 6.825 0.005 . 2 . . . . . . . . 4330 1 1178 . 1 1 226 226 PHE HE1 H 1 7.161 0.007 . 2 . . . . . . . . 4330 1 1179 . 1 1 227 227 CYS N N 15 122.601 0.000 . . . . . . . . . . 4330 1 1180 . 1 1 227 227 CYS H H 1 7.769 0.002 . . . . . . . . . . 4330 1 1181 . 1 1 227 227 CYS HA H 1 4.735 0.001 . . . . . . . . . . 4330 1 1182 . 1 1 228 228 ALA N N 15 129.324 0.000 . . . . . . . . . . 4330 1 1183 . 1 1 228 228 ALA H H 1 7.578 0.008 . . . . . . . . . . 4330 1 1184 . 1 1 228 228 ALA CA C 13 50.047 0.001 . . . . . . . . . . 4330 1 1185 . 1 1 228 228 ALA HA H 1 4.967 0.016 . . . . . . . . . . 4330 1 1186 . 1 1 228 228 ALA HB1 H 1 0.359 0.006 . . . . . . . . . . 4330 1 1187 . 1 1 228 228 ALA HB2 H 1 0.359 0.006 . . . . . . . . . . 4330 1 1188 . 1 1 228 228 ALA HB3 H 1 0.359 0.006 . . . . . . . . . . 4330 1 1189 . 1 1 228 228 ALA CB C 13 22.506 0.000 . . . . . . . . . . 4330 1 1190 . 1 1 229 229 ALA N N 15 113.821 0.000 . . . . . . . . . . 4330 1 1191 . 1 1 229 229 ALA H H 1 7.442 0.004 . . . . . . . . . . 4330 1 1192 . 1 1 229 229 ALA HA H 1 4.708 0.006 . . . . . . . . . . 4330 1 1193 . 1 1 229 229 ALA HB1 H 1 0.267 0.003 . . . . . . . . . . 4330 1 1194 . 1 1 229 229 ALA HB2 H 1 0.267 0.003 . . . . . . . . . . 4330 1 1195 . 1 1 229 229 ALA HB3 H 1 0.267 0.003 . . . . . . . . . . 4330 1 1196 . 1 1 229 229 ALA CB C 13 24.722 0.001 . . . . . . . . . . 4330 1 1197 . 1 1 230 230 THR N N 15 111.869 0.000 . . . . . . . . . . 4330 1 1198 . 1 1 230 230 THR H H 1 7.608 0.007 . . . . . . . . . . 4330 1 1199 . 1 1 230 230 THR CA C 13 60.243 0.010 . . . . . . . . . . 4330 1 1200 . 1 1 230 230 THR HA H 1 3.864 0.004 . . . . . . . . . . 4330 1 1201 . 1 1 230 230 THR HB H 1 4.754 0.000 . . . . . . . . . . 4330 1 1202 . 1 1 230 230 THR HG21 H 1 0.959 0.007 . . . . . . . . . . 4330 1 1203 . 1 1 230 230 THR HG22 H 1 0.959 0.007 . . . . . . . . . . 4330 1 1204 . 1 1 230 230 THR HG23 H 1 0.959 0.007 . . . . . . . . . . 4330 1 1205 . 1 1 231 231 GLY N N 15 113.133 0.000 . . . . . . . . . . 4330 1 1206 . 1 1 231 231 GLY H H 1 8.116 0.009 . . . . . . . . . . 4330 1 1207 . 1 1 231 231 GLY HA3 H 1 4.738 0.000 . . . . . . . . . . 4330 1 1208 . 1 1 232 232 SER N N 15 118.869 0.000 . . . . . . . . . . 4330 1 1209 . 1 1 232 232 SER H H 1 8.672 0.003 . . . . . . . . . . 4330 1 1210 . 1 1 232 232 SER HA H 1 4.085 0.006 . . . . . . . . . . 4330 1 1211 . 1 1 232 232 SER HB2 H 1 3.843 0.000 . . . . . . . . . . 4330 1 1212 . 1 1 232 232 SER HB3 H 1 3.652 0.001 . . . . . . . . . . 4330 1 1213 . 1 1 233 233 PHE N N 15 118.962 0.000 . . . . . . . . . . 4330 1 1214 . 1 1 233 233 PHE H H 1 8.288 0.002 . . . . . . . . . . 4330 1 1215 . 1 1 233 233 PHE HA H 1 4.517 0.005 . . . . . . . . . . 4330 1 1216 . 1 1 233 233 PHE HB2 H 1 3.179 0.000 . . . . . . . . . . 4330 1 1217 . 1 1 233 233 PHE HB3 H 1 3.009 0.000 . . . . . . . . . . 4330 1 1218 . 1 1 233 233 PHE HD1 H 1 7.225 0.005 . 2 . . . . . . . . 4330 1 1219 . 1 1 233 233 PHE HE1 H 1 7.056 0.000 . 2 . . . . . . . . 4330 1 1220 . 1 1 234 234 ASN N N 15 116.279 0.000 . . . . . . . . . . 4330 1 1221 . 1 1 234 234 ASN H H 1 8.149 0.003 . . . . . . . . . . 4330 1 1222 . 1 1 234 234 ASN HA H 1 4.735 0.000 . . . . . . . . . . 4330 1 1223 . 1 1 235 235 LYS N N 15 120.658 0.000 . . . . . . . . . . 4330 1 1224 . 1 1 235 235 LYS H H 1 7.673 0.002 . . . . . . . . . . 4330 1 1225 . 1 1 235 235 LYS HA H 1 4.128 0.001 . . . . . . . . . . 4330 1 1226 . 1 1 236 236 LEU N N 15 121.676 0.000 . . . . . . . . . . 4330 1 1227 . 1 1 236 236 LEU H H 1 8.443 0.005 . . . . . . . . . . 4330 1 1228 . 1 1 236 236 LEU HA H 1 3.984 0.001 . . . . . . . . . . 4330 1 1229 . 1 1 237 237 THR N N 15 120.535 0.000 . . . . . . . . . . 4330 1 1230 . 1 1 237 237 THR H H 1 8.099 0.010 . . . . . . . . . . 4330 1 1231 . 1 1 237 237 THR HA H 1 4.501 0.003 . . . . . . . . . . 4330 1 1232 . 1 1 237 237 THR CB C 13 70.208 0.000 . . . . . . . . . . 4330 1 1233 . 1 1 237 237 THR HB H 1 3.826 0.004 . . . . . . . . . . 4330 1 1234 . 1 1 237 237 THR HG21 H 1 1.297 0.005 . . . . . . . . . . 4330 1 1235 . 1 1 237 237 THR HG22 H 1 1.297 0.005 . . . . . . . . . . 4330 1 1236 . 1 1 237 237 THR HG23 H 1 1.297 0.005 . . . . . . . . . . 4330 1 1237 . 1 1 237 237 THR CG2 C 13 21.958 0.014 . . . . . . . . . . 4330 1 1238 . 1 1 238 238 PHE N N 15 124.390 0.000 . . . . . . . . . . 4330 1 1239 . 1 1 238 238 PHE H H 1 9.073 0.008 . . . . . . . . . . 4330 1 1240 . 1 1 238 238 PHE HA H 1 4.629 0.004 . . . . . . . . . . 4330 1 1241 . 1 1 238 238 PHE HB2 H 1 3.162 0.000 . . . . . . . . . . 4330 1 1242 . 1 1 238 238 PHE HB3 H 1 3.090 0.001 . . . . . . . . . . 4330 1 1243 . 1 1 238 238 PHE HD1 H 1 6.776 0.003 . 2 . . . . . . . . 4330 1 1244 . 1 1 238 238 PHE HE1 H 1 6.272 0.001 . 2 . . . . . . . . 4330 1 1245 . 1 1 239 239 GLY N N 15 108.415 0.000 . . . . . . . . . . 4330 1 1246 . 1 1 239 239 GLY H H 1 9.114 0.006 . . . . . . . . . . 4330 1 1247 . 1 1 239 239 GLY HA3 H 1 4.417 0.000 . . . . . . . . . . 4330 1 1248 . 1 1 239 239 GLY HA2 H 1 3.912 0.000 . . . . . . . . . . 4330 1 1249 . 1 1 240 240 ALA N N 15 115.662 0.000 . . . . . . . . . . 4330 1 1250 . 1 1 240 240 ALA H H 1 8.400 0.014 . . . . . . . . . . 4330 1 1251 . 1 1 240 240 ALA CA C 13 53.366 0.020 . . . . . . . . . . 4330 1 1252 . 1 1 240 240 ALA HA H 1 4.138 0.015 . . . . . . . . . . 4330 1 1253 . 1 1 240 240 ALA HB1 H 1 1.457 0.007 . . . . . . . . . . 4330 1 1254 . 1 1 240 240 ALA HB2 H 1 1.457 0.007 . . . . . . . . . . 4330 1 1255 . 1 1 240 240 ALA HB3 H 1 1.457 0.007 . . . . . . . . . . 4330 1 1256 . 1 1 240 240 ALA CB C 13 19.421 0.002 . . . . . . . . . . 4330 1 1257 . 1 1 241 241 GLY N N 15 104.868 0.000 . . . . . . . . . . 4330 1 1258 . 1 1 241 241 GLY H H 1 7.364 0.007 . . . . . . . . . . 4330 1 1259 . 1 1 241 241 GLY HA3 H 1 3.596 0.015 . . . . . . . . . . 4330 1 1260 . 1 1 241 241 GLY HA2 H 1 3.459 0.000 . . . . . . . . . . 4330 1 1261 . 1 1 242 242 THR N N 15 117.102 0.000 . . . . . . . . . . 4330 1 1262 . 1 1 242 242 THR H H 1 7.938 0.003 . . . . . . . . . . 4330 1 1263 . 1 1 242 242 THR HA H 1 4.670 0.001 . . . . . . . . . . 4330 1 1264 . 1 1 242 242 THR HG21 H 1 0.883 0.007 . . . . . . . . . . 4330 1 1265 . 1 1 242 242 THR HG22 H 1 0.883 0.007 . . . . . . . . . . 4330 1 1266 . 1 1 242 242 THR HG23 H 1 0.883 0.007 . . . . . . . . . . 4330 1 1267 . 1 1 243 243 ARG N N 15 128.985 0.000 . . . . . . . . . . 4330 1 1268 . 1 1 243 243 ARG H H 1 8.335 0.012 . . . . . . . . . . 4330 1 1269 . 1 1 243 243 ARG HA H 1 4.477 0.010 . . . . . . . . . . 4330 1 1270 . 1 1 244 244 LEU N N 15 130.928 0.000 . . . . . . . . . . 4330 1 1271 . 1 1 244 244 LEU H H 1 9.139 0.008 . . . . . . . . . . 4330 1 1272 . 1 1 244 244 LEU HA H 1 5.145 0.015 . . . . . . . . . . 4330 1 1273 . 1 1 244 244 LEU HB2 H 1 1.484 0.000 . 2 . . . . . . . . 4330 1 1274 . 1 1 244 244 LEU HD11 H 1 0.774 0.002 . . . . . . . . . . 4330 1 1275 . 1 1 244 244 LEU HD12 H 1 0.774 0.002 . . . . . . . . . . 4330 1 1276 . 1 1 244 244 LEU HD13 H 1 0.774 0.002 . . . . . . . . . . 4330 1 1277 . 1 1 244 244 LEU HD21 H 1 0.256 0.005 . . . . . . . . . . 4330 1 1278 . 1 1 244 244 LEU HD22 H 1 0.256 0.005 . . . . . . . . . . 4330 1 1279 . 1 1 244 244 LEU HD23 H 1 0.256 0.005 . . . . . . . . . . 4330 1 1280 . 1 1 244 244 LEU CD1 C 13 24.613 0.000 . . . . . . . . . . 4330 1 1281 . 1 1 244 244 LEU CD2 C 13 22.351 0.001 . . . . . . . . . . 4330 1 1282 . 1 1 245 245 ALA N N 15 131.668 0.000 . . . . . . . . . . 4330 1 1283 . 1 1 245 245 ALA H H 1 8.953 0.012 . . . . . . . . . . 4330 1 1284 . 1 1 245 245 ALA HA H 1 4.664 0.000 . . . . . . . . . . 4330 1 1285 . 1 1 245 245 ALA HB1 H 1 1.327 0.006 . . . . . . . . . . 4330 1 1286 . 1 1 245 245 ALA HB2 H 1 1.327 0.006 . . . . . . . . . . 4330 1 1287 . 1 1 245 245 ALA HB3 H 1 1.327 0.006 . . . . . . . . . . 4330 1 1288 . 1 1 245 245 ALA CB C 13 21.195 0.001 . . . . . . . . . . 4330 1 1289 . 1 1 246 246 VAL N N 15 122.663 0.000 . . . . . . . . . . 4330 1 1290 . 1 1 246 246 VAL H H 1 8.061 0.004 . . . . . . . . . . 4330 1 1291 . 1 1 246 246 VAL HA H 1 4.645 0.000 . . . . . . . . . . 4330 1 1292 . 1 1 246 246 VAL HB H 1 1.762 0.000 . . . . . . . . . . 4330 1 1293 . 1 1 246 246 VAL HG11 H 1 0.586 0.002 . . . . . . . . . . 4330 1 1294 . 1 1 246 246 VAL HG12 H 1 0.586 0.002 . . . . . . . . . . 4330 1 1295 . 1 1 246 246 VAL HG13 H 1 0.586 0.002 . . . . . . . . . . 4330 1 1296 . 1 1 246 246 VAL HG21 H 1 0.244 0.002 . . . . . . . . . . 4330 1 1297 . 1 1 246 246 VAL HG22 H 1 0.244 0.002 . . . . . . . . . . 4330 1 1298 . 1 1 246 246 VAL HG23 H 1 0.244 0.002 . . . . . . . . . . 4330 1 1299 . 1 1 247 247 SER N N 15 124.760 0.000 . . . . . . . . . . 4330 1 1300 . 1 1 247 247 SER H H 1 8.860 0.002 . . . . . . . . . . 4330 1 1301 . 1 1 247 247 SER HA H 1 4.734 0.000 . . . . . . . . . . 4330 1 1302 . 1 1 247 247 SER HB2 H 1 3.555 0.004 . . . . . . . . . . 4330 1 1303 . 1 1 247 247 SER HB3 H 1 3.201 0.000 . . . . . . . . . . 4330 1 stop_ save_