data_6014 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6014 _Entry.Title ; 1H, 13C and 15N backbone resonance assignments of matrilysin (mmp7) complexed with a hydroxamic acid inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-11-20 _Entry.Accession_date 2003-11-20 _Entry.Last_release_date 2005-11-21 _Entry.Original_release_date 2005-11-21 _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 Li Ou . . . 6014 2 Qi Zhang . . . 6014 3 Jingbiao Ma . . . 6014 4 Zhonghua Wang . . . 6014 5 Fang Zhang . . . 6014 6 Houming Wu . . . 6014 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6014 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 308 6014 '13C chemical shifts' 464 6014 '15N chemical shifts' 147 6014 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-11-21 2003-11-20 original author . 6014 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6014 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15243187 _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H, 13C and 15N backbone resonance assignments of matrilysin (MMP7) complexed with a sulfonamide hydroxamate-type inhibitor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 29 _Citation.Journal_issue 3 _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 537 _Citation.Page_last 538 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Li Ou . . . 6014 1 2 Qi Zhang . . . 6014 1 3 Jingbiao Ma . . . 6014 1 4 Wengen Wu . . . 6014 1 5 Zhonghua Wang . . . 6014 1 6 Fang Zhang . . . 6014 1 7 Dawei Ma . . . 6014 1 8 Houming Wu . . . 6014 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_mmp7 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_mmp7 _Assembly.Entry_ID 6014 _Assembly.ID 1 _Assembly.Name matrilysin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _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 6014 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 'matrilysin madw01053' 1 $mmp7 . . . native . . . . . 6014 1 2 'ZINC (II) ION' 3 $ZN . . . native . . . . . 6014 1 3 'Hydroxamic acid inhibitor' 2 $MDW . . . native . . . . . 6014 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1MMP . . . . . 'C-teminal contains a linker of 8 residues' 6014 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID matrilysin system 6014 1 mmp7 abbreviation 6014 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mmp7 _Entity.Sf_category entity _Entity.Sf_framecode mmp7 _Entity.Entry_ID 6014 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name matrilysin _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 ; YSLFPNSPKWTSKVVTYRIV SYTRDLPHITVDRLVSKALN MWGKEIPLHFRKVVWGTADI MIGFARGAHGDSYPFDGPGN TLAHAFAPGTGLGGDAHFDE DERWTDGSSLGINFLYAATH ELGHSLGMGHSSDPNAVMYP TYGNGDPQNFKLSQDDIKGI QKLYGKRSNSRKK ; _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 173 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 19128 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1MMP . "Matrilysin Complexed With Carboxylate Inhibitor" . . . . . 98.27 170 100.00 100.00 2.55e-121 . . . . 6014 1 2 no PDB 1MMQ . "Matrilysin Complexed With Hydroxamate Inhibitor" . . . . . 98.27 170 100.00 100.00 2.55e-121 . . . . 6014 1 3 no PDB 1MMR . "Matrilysin Complexed With Sulfodiimine Inhibitor" . . . . . 98.27 170 100.00 100.00 2.55e-121 . . . . 6014 1 4 no PDB 2DDY . "Solution Structure Of Matrilysin (Mmp-7) Complexed To Constraint Conformational Sulfonamide Inhibitor" . . . . . 100.00 173 100.00 100.00 8.32e-124 . . . . 6014 1 5 no PDB 2Y6C . "The Discovery Of Mmp7 Inhibitors Exploiting A Novel Selectivity Trigger" . . . . . 94.80 165 100.00 100.00 1.03e-116 . . . . 6014 1 6 no PDB 2Y6D . "The Discovery Of Mmp7 Inhibitors Exploiting A Novel Selectivity Trigger" . . . . . 100.00 174 100.00 100.00 1.33e-123 . . . . 6014 1 7 no DBJ BAD96700 . "matrix metalloproteinase 7 preproprotein variant [Homo sapiens]" . . . . . 100.00 267 99.42 99.42 3.75e-123 . . . . 6014 1 8 no DBJ BAI46673 . "matrix metallopeptidase 7 [synthetic construct]" . . . . . 100.00 267 100.00 100.00 3.29e-124 . . . . 6014 1 9 no EMBL CAA30678 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 267 100.00 100.00 3.15e-124 . . . . 6014 1 10 no EMBL CAA77942 . "PUMP [Homo sapiens]" . . . . . 100.00 267 100.00 100.00 3.15e-124 . . . . 6014 1 11 no GB AAC37543 . "matrilysin [Homo sapiens]" . . . . . 100.00 267 100.00 100.00 3.29e-124 . . . . 6014 1 12 no GB AAH03635 . "Matrix metallopeptidase 7 (matrilysin, uterine) [Homo sapiens]" . . . . . 100.00 267 100.00 100.00 3.29e-124 . . . . 6014 1 13 no GB AAV40839 . "matrix metalloproteinase 7 (matrilysin, uterine) [Homo sapiens]" . . . . . 100.00 267 100.00 100.00 3.15e-124 . . . . 6014 1 14 no GB AAX36381 . "matrix metalloproteinase 7 [synthetic construct]" . . . . . 100.00 267 100.00 100.00 3.29e-124 . . . . 6014 1 15 no GB AAX36443 . "matrix metalloproteinase 7 [synthetic construct]" . . . . . 100.00 267 100.00 100.00 3.29e-124 . . . . 6014 1 16 no REF NP_002414 . "matrilysin preproprotein [Homo sapiens]" . . . . . 100.00 267 100.00 100.00 3.15e-124 . . . . 6014 1 17 no REF XP_001097508 . "PREDICTED: matrilysin [Macaca mulatta]" . . . . . 100.00 270 98.27 98.27 1.65e-121 . . . . 6014 1 18 no REF XP_002822443 . "PREDICTED: matrilysin [Pongo abelii]" . . . . . 100.00 267 97.69 99.42 1.38e-121 . . . . 6014 1 19 no REF XP_003828431 . "PREDICTED: matrilysin [Pan paniscus]" . . . . . 100.00 267 99.42 100.00 3.75e-123 . . . . 6014 1 20 no REF XP_003910646 . "PREDICTED: LOW QUALITY PROTEIN: matrilysin [Papio anubis]" . . . . . 100.00 270 98.27 98.27 1.65e-121 . . . . 6014 1 21 no SP P09237 . "RecName: Full=Matrilysin; AltName: Full=Matrin; AltName: Full=Matrix metalloproteinase-7; Short=MMP-7; AltName: Full=Pump-1 pro" . . . . . 100.00 267 100.00 100.00 3.15e-124 . . . . 6014 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID matrilysin common 6014 1 mmp7 abbreviation 6014 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 1 100 TYR . 6014 1 2 101 SER . 6014 1 3 102 LEU . 6014 1 4 103 PHE . 6014 1 5 104 PRO . 6014 1 6 105 ASN . 6014 1 7 106 SER . 6014 1 8 107 PRO . 6014 1 9 108 LYS . 6014 1 10 109 TRP . 6014 1 11 110 THR . 6014 1 12 111 SER . 6014 1 13 112 LYS . 6014 1 14 113 VAL . 6014 1 15 114 VAL . 6014 1 16 115 THR . 6014 1 17 116 TYR . 6014 1 18 117 ARG . 6014 1 19 118 ILE . 6014 1 20 119 VAL . 6014 1 21 120 SER . 6014 1 22 121 TYR . 6014 1 23 122 THR . 6014 1 24 123 ARG . 6014 1 25 124 ASP . 6014 1 26 125 LEU . 6014 1 27 126 PRO . 6014 1 28 127 HIS . 6014 1 29 128 ILE . 6014 1 30 129 THR . 6014 1 31 130 VAL . 6014 1 32 131 ASP . 6014 1 33 132 ARG . 6014 1 34 133 LEU . 6014 1 35 134 VAL . 6014 1 36 135 SER . 6014 1 37 136 LYS . 6014 1 38 137 ALA . 6014 1 39 138 LEU . 6014 1 40 139 ASN . 6014 1 41 140 MET . 6014 1 42 141 TRP . 6014 1 43 142 GLY . 6014 1 44 143 LYS . 6014 1 45 144 GLU . 6014 1 46 145 ILE . 6014 1 47 146 PRO . 6014 1 48 147 LEU . 6014 1 49 148 HIS . 6014 1 50 149 PHE . 6014 1 51 150 ARG . 6014 1 52 151 LYS . 6014 1 53 152 VAL . 6014 1 54 153 VAL . 6014 1 55 154 TRP . 6014 1 56 155 GLY . 6014 1 57 156 THR . 6014 1 58 157 ALA . 6014 1 59 158 ASP . 6014 1 60 159 ILE . 6014 1 61 160 MET . 6014 1 62 161 ILE . 6014 1 63 162 GLY . 6014 1 64 163 PHE . 6014 1 65 164 ALA . 6014 1 66 165 ARG . 6014 1 67 166 GLY . 6014 1 68 167 ALA . 6014 1 69 168 HIS . 6014 1 70 169 GLY . 6014 1 71 170 ASP . 6014 1 72 171 SER . 6014 1 73 172 TYR . 6014 1 74 173 PRO . 6014 1 75 174 PHE . 6014 1 76 175 ASP . 6014 1 77 176 GLY . 6014 1 78 177 PRO . 6014 1 79 178 GLY . 6014 1 80 179 ASN . 6014 1 81 180 THR . 6014 1 82 181 LEU . 6014 1 83 182 ALA . 6014 1 84 183 HIS . 6014 1 85 184 ALA . 6014 1 86 185 PHE . 6014 1 87 186 ALA . 6014 1 88 187 PRO . 6014 1 89 188 GLY . 6014 1 90 189 THR . 6014 1 91 190 GLY . 6014 1 92 191 LEU . 6014 1 93 192 GLY . 6014 1 94 193 GLY . 6014 1 95 194 ASP . 6014 1 96 195 ALA . 6014 1 97 196 HIS . 6014 1 98 197 PHE . 6014 1 99 198 ASP . 6014 1 100 199 GLU . 6014 1 101 200 ASP . 6014 1 102 201 GLU . 6014 1 103 202 ARG . 6014 1 104 203 TRP . 6014 1 105 204 THR . 6014 1 106 205 ASP . 6014 1 107 206 GLY . 6014 1 108 207 SER . 6014 1 109 208 SER . 6014 1 110 209 LEU . 6014 1 111 210 GLY . 6014 1 112 211 ILE . 6014 1 113 212 ASN . 6014 1 114 213 PHE . 6014 1 115 214 LEU . 6014 1 116 215 TYR . 6014 1 117 216 ALA . 6014 1 118 217 ALA . 6014 1 119 218 THR . 6014 1 120 219 HIS . 6014 1 121 220 GLU . 6014 1 122 221 LEU . 6014 1 123 222 GLY . 6014 1 124 223 HIS . 6014 1 125 224 SER . 6014 1 126 225 LEU . 6014 1 127 226 GLY . 6014 1 128 227 MET . 6014 1 129 228 GLY . 6014 1 130 229 HIS . 6014 1 131 230 SER . 6014 1 132 231 SER . 6014 1 133 232 ASP . 6014 1 134 233 PRO . 6014 1 135 234 ASN . 6014 1 136 235 ALA . 6014 1 137 236 VAL . 6014 1 138 237 MET . 6014 1 139 238 TYR . 6014 1 140 239 PRO . 6014 1 141 240 THR . 6014 1 142 241 TYR . 6014 1 143 242 GLY . 6014 1 144 243 ASN . 6014 1 145 244 GLY . 6014 1 146 245 ASP . 6014 1 147 246 PRO . 6014 1 148 247 GLN . 6014 1 149 248 ASN . 6014 1 150 249 PHE . 6014 1 151 250 LYS . 6014 1 152 251 LEU . 6014 1 153 252 SER . 6014 1 154 253 GLN . 6014 1 155 254 ASP . 6014 1 156 255 ASP . 6014 1 157 256 ILE . 6014 1 158 257 LYS . 6014 1 159 258 GLY . 6014 1 160 259 ILE . 6014 1 161 260 GLN . 6014 1 162 261 LYS . 6014 1 163 262 LEU . 6014 1 164 263 TYR . 6014 1 165 264 GLY . 6014 1 166 265 LYS . 6014 1 167 266 ARG . 6014 1 168 267 SER . 6014 1 169 268 ASN . 6014 1 170 269 SER . 6014 1 171 270 ARG . 6014 1 172 271 LYS . 6014 1 173 272 LYS . 6014 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 . TYR 1 1 6014 1 . SER 2 2 6014 1 . LEU 3 3 6014 1 . PHE 4 4 6014 1 . PRO 5 5 6014 1 . ASN 6 6 6014 1 . SER 7 7 6014 1 . PRO 8 8 6014 1 . LYS 9 9 6014 1 . TRP 10 10 6014 1 . THR 11 11 6014 1 . SER 12 12 6014 1 . LYS 13 13 6014 1 . VAL 14 14 6014 1 . VAL 15 15 6014 1 . THR 16 16 6014 1 . TYR 17 17 6014 1 . ARG 18 18 6014 1 . ILE 19 19 6014 1 . VAL 20 20 6014 1 . SER 21 21 6014 1 . TYR 22 22 6014 1 . THR 23 23 6014 1 . ARG 24 24 6014 1 . ASP 25 25 6014 1 . LEU 26 26 6014 1 . PRO 27 27 6014 1 . HIS 28 28 6014 1 . ILE 29 29 6014 1 . THR 30 30 6014 1 . VAL 31 31 6014 1 . ASP 32 32 6014 1 . ARG 33 33 6014 1 . LEU 34 34 6014 1 . VAL 35 35 6014 1 . SER 36 36 6014 1 . LYS 37 37 6014 1 . ALA 38 38 6014 1 . LEU 39 39 6014 1 . ASN 40 40 6014 1 . MET 41 41 6014 1 . TRP 42 42 6014 1 . GLY 43 43 6014 1 . LYS 44 44 6014 1 . GLU 45 45 6014 1 . ILE 46 46 6014 1 . PRO 47 47 6014 1 . LEU 48 48 6014 1 . HIS 49 49 6014 1 . PHE 50 50 6014 1 . ARG 51 51 6014 1 . LYS 52 52 6014 1 . VAL 53 53 6014 1 . VAL 54 54 6014 1 . TRP 55 55 6014 1 . GLY 56 56 6014 1 . THR 57 57 6014 1 . ALA 58 58 6014 1 . ASP 59 59 6014 1 . ILE 60 60 6014 1 . MET 61 61 6014 1 . ILE 62 62 6014 1 . GLY 63 63 6014 1 . PHE 64 64 6014 1 . ALA 65 65 6014 1 . ARG 66 66 6014 1 . GLY 67 67 6014 1 . ALA 68 68 6014 1 . HIS 69 69 6014 1 . GLY 70 70 6014 1 . ASP 71 71 6014 1 . SER 72 72 6014 1 . TYR 73 73 6014 1 . PRO 74 74 6014 1 . PHE 75 75 6014 1 . ASP 76 76 6014 1 . GLY 77 77 6014 1 . PRO 78 78 6014 1 . GLY 79 79 6014 1 . ASN 80 80 6014 1 . THR 81 81 6014 1 . LEU 82 82 6014 1 . ALA 83 83 6014 1 . HIS 84 84 6014 1 . ALA 85 85 6014 1 . PHE 86 86 6014 1 . ALA 87 87 6014 1 . PRO 88 88 6014 1 . GLY 89 89 6014 1 . THR 90 90 6014 1 . GLY 91 91 6014 1 . LEU 92 92 6014 1 . GLY 93 93 6014 1 . GLY 94 94 6014 1 . ASP 95 95 6014 1 . ALA 96 96 6014 1 . HIS 97 97 6014 1 . PHE 98 98 6014 1 . ASP 99 99 6014 1 . GLU 100 100 6014 1 . ASP 101 101 6014 1 . GLU 102 102 6014 1 . ARG 103 103 6014 1 . TRP 104 104 6014 1 . THR 105 105 6014 1 . ASP 106 106 6014 1 . GLY 107 107 6014 1 . SER 108 108 6014 1 . SER 109 109 6014 1 . LEU 110 110 6014 1 . GLY 111 111 6014 1 . ILE 112 112 6014 1 . ASN 113 113 6014 1 . PHE 114 114 6014 1 . LEU 115 115 6014 1 . TYR 116 116 6014 1 . ALA 117 117 6014 1 . ALA 118 118 6014 1 . THR 119 119 6014 1 . HIS 120 120 6014 1 . GLU 121 121 6014 1 . LEU 122 122 6014 1 . GLY 123 123 6014 1 . HIS 124 124 6014 1 . SER 125 125 6014 1 . LEU 126 126 6014 1 . GLY 127 127 6014 1 . MET 128 128 6014 1 . GLY 129 129 6014 1 . HIS 130 130 6014 1 . SER 131 131 6014 1 . SER 132 132 6014 1 . ASP 133 133 6014 1 . PRO 134 134 6014 1 . ASN 135 135 6014 1 . ALA 136 136 6014 1 . VAL 137 137 6014 1 . MET 138 138 6014 1 . TYR 139 139 6014 1 . PRO 140 140 6014 1 . THR 141 141 6014 1 . TYR 142 142 6014 1 . GLY 143 143 6014 1 . ASN 144 144 6014 1 . GLY 145 145 6014 1 . ASP 146 146 6014 1 . PRO 147 147 6014 1 . GLN 148 148 6014 1 . ASN 149 149 6014 1 . PHE 150 150 6014 1 . LYS 151 151 6014 1 . LEU 152 152 6014 1 . SER 153 153 6014 1 . GLN 154 154 6014 1 . ASP 155 155 6014 1 . ASP 156 156 6014 1 . ILE 157 157 6014 1 . LYS 158 158 6014 1 . GLY 159 159 6014 1 . ILE 160 160 6014 1 . GLN 161 161 6014 1 . LYS 162 162 6014 1 . LEU 163 163 6014 1 . TYR 164 164 6014 1 . GLY 165 165 6014 1 . LYS 166 166 6014 1 . ARG 167 167 6014 1 . SER 168 168 6014 1 . ASN 169 169 6014 1 . SER 170 170 6014 1 . ARG 171 171 6014 1 . LYS 172 172 6014 1 . LYS 173 173 6014 1 stop_ save_ save_MDW _Entity.Sf_category entity _Entity.Sf_framecode MDW _Entity.Entry_ID 6014 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name MDW _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID MDW _Entity.Nonpolymer_comp_label $chem_comp_MDW _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MDW . 6014 2 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 6014 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 6014 3 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 6014 _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 $mmp7 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . . . . . . 6014 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 6014 _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 $mmp7 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21DE3 . . . . . . . . . . . . plasmid . . pET11c . . . . . . 6014 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MDW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MDW _Chem_comp.Entry_ID 6014 _Chem_comp.ID MDW _Chem_comp.Provenance . _Chem_comp.Name (1R)-N,6-DIHYDROXY-7-METHOXY-2-[(4-METHOXYPHENYL)SULFONYL]-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXAMIDE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MDW _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2006-02-09 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MDW _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms '6-HYDROXY-7-METHOXY-2-(4-METHOXY-BENZENESULFONYL)-1,2,3,4,-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID HYDROXYAMIDE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C18 H20 N2 O7 S' _Chem_comp.Formula_weight 408.426 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2DDY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 12:10:06 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=S(=O)(c1ccc(OC)cc1)N3C(c2c(cc(O)c(OC)c2)CC3)C(=O)NO SMILES ACDLabs 10.04 6014 MDW COc1ccc(cc1)[S](=O)(=O)N2CCc3cc(O)c(OC)cc3[C@@H]2C(=O)NO SMILES_CANONICAL CACTVS 3.341 6014 MDW COc1ccc(cc1)[S](=O)(=O)N2CCc3cc(O)c(OC)cc3[CH]2C(=O)NO SMILES CACTVS 3.341 6014 MDW COc1ccc(cc1)S(=O)(=O)[N@]2CCc3cc(c(cc3[C@@H]2C(=O)NO)OC)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6014 MDW COc1ccc(cc1)S(=O)(=O)N2CCc3cc(c(cc3C2C(=O)NO)OC)O SMILES 'OpenEye OEToolkits' 1.5.0 6014 MDW InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1 InChI InChI 1.03 6014 MDW AYFCYVLVRYQGME-QGZVFWFLSA-N InChIKey InChI 1.03 6014 MDW stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (1R)-N,6-dihydroxy-7-methoxy-2-[(4-methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide 'SYSTEMATIC NAME' ACDLabs 10.04 6014 MDW (1R,2S)-N,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-1-carboxamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6014 MDW stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C3 . C3 . . C . . N 0 . . . . yes no . . . . 6.511 . 2.941 . 11.369 . 3.894 1.512 -1.048 1 . 6014 MDW C2 . C2 . . C . . N 0 . . . . yes no . . . . 5.695 . 4.053 . 11.592 . 4.876 0.666 -0.569 2 . 6014 MDW O1 . O1 . . O . . N 0 . . . . no no . . . . 5.648 . 4.591 . 12.842 . 6.183 0.898 -0.866 3 . 6014 MDW C7 . C7 . . C . . N 0 . . . . yes no . . . . 4.902 . 4.579 . 10.566 . 4.521 -0.426 0.219 4 . 6014 MDW O12 . O12 . . O . . N 0 . . . . no no . . . . 4.037 . 5.636 . 10.833 . 5.479 -1.262 0.700 5 . 6014 MDW C13 . C13 . . C . . N 0 . . . . no no . . . . 2.777 . 5.796 . 10.134 . 4.805 -2.267 1.460 6 . 6014 MDW C6 . C6 . . C . . N 0 . . . . yes no . . . . 4.991 . 4.011 . 9.291 . 3.189 -0.653 0.508 7 . 6014 MDW C5 . C5 . . C . . N 0 . . . . yes no . . . . 5.810 . 2.900 . 9.056 . 2.205 0.197 0.019 8 . 6014 MDW C8 . C8 . . C . . R 0 . . . . no no . . . . 5.802 . 2.274 . 7.671 . 0.774 -0.123 0.355 9 . 6014 MDW C14 . C14 . . C . . N 0 . . . . no no . . . . 4.427 . 1.713 . 7.396 . 0.344 -1.352 -0.403 10 . 6014 MDW O15 . O15 . . O . . N 0 . . . . no no . . . . 3.951 . 0.732 . 8.025 . -0.585 -1.291 -1.181 11 . 6014 MDW N16 . N16 . . N . . N 0 . . . . no no . . . . 3.713 . 2.391 . 6.463 . 0.991 -2.519 -0.217 12 . 6014 MDW O17 . O17 . . O . . N 0 . . . . no no . . . . 2.414 . 2.001 . 6.180 . 0.586 -3.674 -0.930 13 . 6014 MDW C4 . C4 . . C . . N 0 . . . . yes no . . . . 6.551 . 2.343 . 10.108 . 2.555 1.282 -0.753 14 . 6014 MDW C10 . C10 . . C . . N 0 . . . . no no . . . . 7.393 . 1.100 . 9.885 . 1.544 2.254 -1.303 15 . 6014 MDW C11 . C11 . . C . . N 0 . . . . no no . . . . 7.026 . 0.329 . 8.608 . 0.150 1.631 -1.330 16 . 6014 MDW N9 . N9 . . N . . N 0 . . . . no no . . . . 6.866 . 1.252 . 7.461 . -0.090 1.001 -0.020 17 . 6014 MDW S18 . S18 . . S . . N 0 . . . . no no . . . . 8.268 . 1.713 . 6.682 . -1.283 1.546 0.991 18 . 6014 MDW O40 . O40 . . O . . N 0 . . . . no no . . . . 8.125 . 3.111 . 6.210 . -0.908 1.121 2.294 19 . 6014 MDW O41 . O41 . . O . . N 0 . . . . no no . . . . 9.472 . 1.366 . 7.488 . -1.534 2.890 0.604 20 . 6014 MDW C19 . C19 . . C . . N 0 . . . . yes no . . . . 8.155 . 0.710 . 5.244 . -2.752 0.653 0.602 21 . 6014 MDW C20 . C20 . . C . . N 0 . . . . yes no . . . . 7.198 . 0.994 . 4.264 . -3.624 1.143 -0.352 22 . 6014 MDW C21 . C21 . . C . . N 0 . . . . yes no . . . . 7.186 . 0.247 . 3.084 . -4.773 0.442 -0.664 23 . 6014 MDW C22 . C22 . . C . . N 0 . . . . yes no . . . . 8.136 . -0.759 . 2.889 . -5.057 -0.748 -0.010 24 . 6014 MDW O25 . O25 . . O . . N 0 . . . . no no . . . . 8.190 . -1.433 . 1.691 . -6.190 -1.436 -0.310 25 . 6014 MDW C26 . C26 . . C . . N 0 . . . . no no . . . . 9.383 . -1.256 . 0.903 . -6.874 -0.687 -1.317 26 . 6014 MDW C23 . C23 . . C . . N 0 . . . . yes no . . . . 9.075 . -1.048 . 3.884 . -4.180 -1.237 0.947 27 . 6014 MDW C24 . C24 . . C . . N 0 . . . . yes no . . . . 9.082 . -0.315 . 5.066 . -3.030 -0.535 1.251 28 . 6014 MDW H28 . H28 . . H . . N 0 . . . . no no . . . . 7.112 . 2.543 . 12.173 . 4.170 2.360 -1.659 29 . 6014 MDW H27 . H27 . . H . . N 0 . . . . no no . . . . 5.637 . 3.894 . 13.487 . 6.531 1.469 -0.167 30 . 6014 MDW H35 . H35 . . H . . N 0 . . . . no no . . . . 2.623 . 4.944 . 9.456 . 4.255 -1.798 2.276 31 . 6014 MDW H36 . H36 . . H . . N 0 . . . . no no . . . . 2.797 . 6.729 . 9.552 . 4.110 -2.805 0.815 32 . 6014 MDW H37 . H37 . . H . . N 0 . . . . no no . . . . 1.955 . 5.837 . 10.864 . 5.536 -2.965 1.869 33 . 6014 MDW H29 . H29 . . H . . N 0 . . . . no no . . . . 4.421 . 4.435 . 8.478 . 2.910 -1.499 1.120 34 . 6014 MDW H30 . H30 . . H . . N 0 . . . . no no . . . . 6.037 . 3.068 . 6.947 . 0.685 -0.307 1.425 35 . 6014 MDW H38 . H38 . . H . . N 0 . . . . no no . . . . 4.121 . 3.167 . 5.983 . 1.734 -2.569 0.404 36 . 6014 MDW H39 . H39 . . H . . N 0 . . . . no no . . . . 1.926 . 1.912 . 6.990 . 1.172 -4.392 -0.654 37 . 6014 MDW H31 . H31 . . H . . N 0 . . . . no no . . . . 7.209 . 0.426 . 10.735 . 1.831 2.534 -2.316 38 . 6014 MDW H32 . H32 . . H . . N 0 . . . . no no . . . . 8.446 . 1.410 . 9.807 . 1.526 3.145 -0.676 39 . 6014 MDW H33 . H33 . . H . . N 0 . . . . no no . . . . 6.073 . -0.195 . 8.774 . 0.097 0.877 -2.116 40 . 6014 MDW H34 . H34 . . H . . N 0 . . . . no no . . . . 7.828 . -0.389 . 8.381 . -0.597 2.405 -1.509 41 . 6014 MDW H48 . H48 . . H . . N 0 . . . . no no . . . . 6.476 . 1.782 . 4.418 . -3.405 2.072 -0.858 42 . 6014 MDW H42 . H42 . . H . . N 0 . . . . no no . . . . 6.445 . 0.446 . 2.324 . -5.455 0.825 -1.409 43 . 6014 MDW H45 . H45 . . H . . N 0 . . . . no no . . . . 10.064 . -2.103 . 1.074 . -6.235 -0.591 -2.195 44 . 6014 MDW H46 . H46 . . H . . N 0 . . . . no no . . . . 9.880 . -0.320 . 1.196 . -7.794 -1.203 -1.592 45 . 6014 MDW H47 . H47 . . H . . N 0 . . . . no no . . . . 9.116 . -1.211 . -0.163 . -7.114 0.304 -0.933 46 . 6014 MDW H43 . H43 . . H . . N 0 . . . . no no . . . . 9.794 . -1.840 . 3.735 . -4.397 -2.165 1.455 47 . 6014 MDW H44 . H44 . . H . . N 0 . . . . no no . . . . 9.801 . -0.539 . 5.840 . -2.347 -0.916 1.996 48 . 6014 MDW stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C3 C2 yes N 1 . 6014 MDW 2 . DOUB C3 C4 yes N 2 . 6014 MDW 3 . SING C3 H28 no N 3 . 6014 MDW 4 . SING C2 O1 no N 4 . 6014 MDW 5 . DOUB C2 C7 yes N 5 . 6014 MDW 6 . SING O1 H27 no N 6 . 6014 MDW 7 . SING C7 O12 no N 7 . 6014 MDW 8 . SING C7 C6 yes N 8 . 6014 MDW 9 . SING O12 C13 no N 9 . 6014 MDW 10 . SING C13 H35 no N 10 . 6014 MDW 11 . SING C13 H36 no N 11 . 6014 MDW 12 . SING C13 H37 no N 12 . 6014 MDW 13 . DOUB C6 C5 yes N 13 . 6014 MDW 14 . SING C6 H29 no N 14 . 6014 MDW 15 . SING C5 C8 no N 15 . 6014 MDW 16 . SING C5 C4 yes N 16 . 6014 MDW 17 . SING C8 C14 no N 17 . 6014 MDW 18 . SING C8 N9 no N 18 . 6014 MDW 19 . SING C8 H30 no N 19 . 6014 MDW 20 . DOUB C14 O15 no N 20 . 6014 MDW 21 . SING C14 N16 no N 21 . 6014 MDW 22 . SING N16 O17 no N 22 . 6014 MDW 23 . SING N16 H38 no N 23 . 6014 MDW 24 . SING O17 H39 no N 24 . 6014 MDW 25 . SING C4 C10 no N 25 . 6014 MDW 26 . SING C10 C11 no N 26 . 6014 MDW 27 . SING C10 H31 no N 27 . 6014 MDW 28 . SING C10 H32 no N 28 . 6014 MDW 29 . SING C11 N9 no N 29 . 6014 MDW 30 . SING C11 H33 no N 30 . 6014 MDW 31 . SING C11 H34 no N 31 . 6014 MDW 32 . SING N9 S18 no N 32 . 6014 MDW 33 . DOUB S18 O40 no N 33 . 6014 MDW 34 . DOUB S18 O41 no N 34 . 6014 MDW 35 . SING S18 C19 no N 35 . 6014 MDW 36 . SING C19 C20 yes N 36 . 6014 MDW 37 . DOUB C19 C24 yes N 37 . 6014 MDW 38 . DOUB C20 C21 yes N 38 . 6014 MDW 39 . SING C20 H48 no N 39 . 6014 MDW 40 . SING C21 C22 yes N 40 . 6014 MDW 41 . SING C21 H42 no N 41 . 6014 MDW 42 . SING C22 O25 no N 42 . 6014 MDW 43 . DOUB C22 C23 yes N 43 . 6014 MDW 44 . SING O25 C26 no N 44 . 6014 MDW 45 . SING C26 H45 no N 45 . 6014 MDW 46 . SING C26 H46 no N 46 . 6014 MDW 47 . SING C26 H47 no N 47 . 6014 MDW 48 . SING C23 C24 yes N 48 . 6014 MDW 49 . SING C23 H43 no N 49 . 6014 MDW 50 . SING C24 H44 no N 50 . 6014 MDW stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 6014 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 12:12:44 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Zn+2] SMILES ACDLabs 10.04 6014 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 6014 ZN [Zn++] SMILES CACTVS 3.341 6014 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6014 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 6014 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 6014 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 6014 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 6014 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6014 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 6014 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6014 _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 matrilysin . . . 1 $mmp7 . . . 0.6 0.7 mM . . . . 6014 1 2 NaCl . . . . . . . 100 . . mM . . . . 6014 1 3 Tris-HCl . . . . . . . 10 . . mM . . . . 6014 1 4 CaCl2 . . . . . . . 10 . . mM . . . . 6014 1 5 ZnCl2 . . . . . . . 0.1 . . mM . . . . 6014 1 6 NaN3 . . . . . . . 2 . . mM . . . . 6014 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond._set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond._set_1 _Sample_condition_list.Entry_ID 6014 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.9 0.2 pH 6014 1 temperature 298 1 K 6014 1 'ionic strength' 0.10 0.02 M 6014 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6014 _Software.ID 1 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details ; Johnson, B.A. and Blevins, R.A. (1994) J. Biomol. NMR, 4, 603????C614 ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignments 6014 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6014 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6014 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian INOVA . 600 . . . 6014 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 6014 _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 CBCA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6014 1 2 CBCANH . . . . . . . . . . . 1 $sample_1 . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6014 1 3 C(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6014 1 4 HC(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6014 1 5 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6014 1 6 HCACO . . . . . . . . . . . 1 $sample_1 . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6014 1 7 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6014 1 8 'HCCH-COSY and HCCH-TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond._set_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6014 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6014 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6014 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name CBCANH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6014 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name C(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6014 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HC(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6014 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6014 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HCACO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6014 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6014 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name 'HCCH-COSY and HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $NMRView _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6014 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 H2O protons . . . . ppm 4.76 . direct 1.0 internal . . 1 $entry_citation . . 1 $entry_citation 6014 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6014 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6014 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6014 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond._set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6014 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 TYR CA C 13 58.62 . . 1 . . . . . . . . 6014 1 2 . 1 1 1 1 TYR CB C 13 39.21 . . 1 . . . . . . . . 6014 1 3 . 1 1 2 2 SER N N 15 122.68 . . 1 . . . . . . . . 6014 1 4 . 1 1 2 2 SER H H 1 7.98 . . 1 . . . . . . . . 6014 1 5 . 1 1 2 2 SER CA C 13 60.4 . . 1 . . . . . . . . 6014 1 6 . 1 1 2 2 SER CB C 13 65.36 . . 1 . . . . . . . . 6014 1 7 . 1 1 2 2 SER C C 13 175.66 . . 1 . . . . . . . . 6014 1 8 . 1 1 2 2 SER HA H 1 4.4 . . 1 . . . . . . . . 6014 1 9 . 1 1 3 3 LEU CA C 13 58.17 . . 1 . . . . . . . . 6014 1 10 . 1 1 3 3 LEU CB C 13 39.94 . . 1 . . . . . . . . 6014 1 11 . 1 1 4 4 PHE N N 15 121.7 . . 1 . . . . . . . . 6014 1 12 . 1 1 4 4 PHE H H 1 7.78 . . 1 . . . . . . . . 6014 1 13 . 1 1 4 4 PHE CA C 13 54.85 . . 1 . . . . . . . . 6014 1 14 . 1 1 4 4 PHE CB C 13 35.44 . . 1 . . . . . . . . 6014 1 15 . 1 1 4 4 PHE C C 13 173 . . 1 . . . . . . . . 6014 1 16 . 1 1 5 5 PRO CA C 13 63.99 . . 1 . . . . . . . . 6014 1 17 . 1 1 5 5 PRO CB C 13 32.26 . . 1 . . . . . . . . 6014 1 18 . 1 1 5 5 PRO HA H 1 4.55 . . 1 . . . . . . . . 6014 1 19 . 1 1 6 6 ASN N N 15 118.02 . . 1 . . . . . . . . 6014 1 20 . 1 1 6 6 ASN H H 1 8.57 . . 1 . . . . . . . . 6014 1 21 . 1 1 6 6 ASN CA C 13 53.69 . . 1 . . . . . . . . 6014 1 22 . 1 1 6 6 ASN CB C 13 39.65 . . 1 . . . . . . . . 6014 1 23 . 1 1 6 6 ASN C C 13 178.56 . . 1 . . . . . . . . 6014 1 24 . 1 1 6 6 ASN HA H 1 4.79 . . 1 . . . . . . . . 6014 1 25 . 1 1 7 7 SER N N 15 121.13 . . 1 . . . . . . . . 6014 1 26 . 1 1 7 7 SER H H 1 7.99 . . 1 . . . . . . . . 6014 1 27 . 1 1 7 7 SER CA C 13 60.44 . . 1 . . . . . . . . 6014 1 28 . 1 1 7 7 SER CB C 13 65.42 . . 1 . . . . . . . . 6014 1 29 . 1 1 7 7 SER C C 13 174.63 . . 1 . . . . . . . . 6014 1 30 . 1 1 7 7 SER HA H 1 4.38 . . 1 . . . . . . . . 6014 1 31 . 1 1 8 8 PRO CA C 13 63.75 . . 1 . . . . . . . . 6014 1 32 . 1 1 8 8 PRO CB C 13 32.42 . . 1 . . . . . . . . 6014 1 33 . 1 1 8 8 PRO HA H 1 4.21 . . 1 . . . . . . . . 6014 1 34 . 1 1 9 9 LYS N N 15 114.63 . . 1 . . . . . . . . 6014 1 35 . 1 1 9 9 LYS H H 1 7.5 . . 1 . . . . . . . . 6014 1 36 . 1 1 9 9 LYS CA C 13 54.8 . . 1 . . . . . . . . 6014 1 37 . 1 1 9 9 LYS CB C 13 35.26 . . 1 . . . . . . . . 6014 1 38 . 1 1 9 9 LYS C C 13 175.04 . . 1 . . . . . . . . 6014 1 39 . 1 1 9 9 LYS HA H 1 4.29 . . 1 . . . . . . . . 6014 1 40 . 1 1 10 10 TRP N N 15 121.98 . . 1 . . . . . . . . 6014 1 41 . 1 1 10 10 TRP H H 1 8.21 . . 1 . . . . . . . . 6014 1 42 . 1 1 10 10 TRP CA C 13 57.69 . . 1 . . . . . . . . 6014 1 43 . 1 1 10 10 TRP CB C 13 30.95 . . 1 . . . . . . . . 6014 1 44 . 1 1 10 10 TRP C C 13 175.88 . . 1 . . . . . . . . 6014 1 45 . 1 1 10 10 TRP HA H 1 4.56 . . 1 . . . . . . . . 6014 1 46 . 1 1 11 11 THR CA C 13 62.27 . . 1 . . . . . . . . 6014 1 47 . 1 1 11 11 THR CB C 13 69.34 . . 1 . . . . . . . . 6014 1 48 . 1 1 11 11 THR HA H 1 4.46 . . 1 . . . . . . . . 6014 1 49 . 1 1 12 12 SER N N 15 116.65 . . 1 . . . . . . . . 6014 1 50 . 1 1 12 12 SER H H 1 7.83 . . 1 . . . . . . . . 6014 1 51 . 1 1 12 12 SER CA C 13 57.28 . . 1 . . . . . . . . 6014 1 52 . 1 1 12 12 SER CB C 13 65.18 . . 1 . . . . . . . . 6014 1 53 . 1 1 12 12 SER C C 13 175.32 . . 1 . . . . . . . . 6014 1 54 . 1 1 12 12 SER HA H 1 4.85 . . 1 . . . . . . . . 6014 1 55 . 1 1 13 13 LYS N N 15 119.89 . . 1 . . . . . . . . 6014 1 56 . 1 1 13 13 LYS H H 1 8.42 . . 1 . . . . . . . . 6014 1 57 . 1 1 13 13 LYS CA C 13 60.54 . . 1 . . . . . . . . 6014 1 58 . 1 1 13 13 LYS CB C 13 34.39 . . 1 . . . . . . . . 6014 1 59 . 1 1 13 13 LYS C C 13 172.24 . . 1 . . . . . . . . 6014 1 60 . 1 1 13 13 LYS HA H 1 4.32 . . 1 . . . . . . . . 6014 1 61 . 1 1 14 14 VAL N N 15 116.95 . . 1 . . . . . . . . 6014 1 62 . 1 1 14 14 VAL H H 1 7.54 . . 1 . . . . . . . . 6014 1 63 . 1 1 14 14 VAL CA C 13 61.21 . . 1 . . . . . . . . 6014 1 64 . 1 1 14 14 VAL CB C 13 34.78 . . 1 . . . . . . . . 6014 1 65 . 1 1 14 14 VAL C C 13 176.83 . . 1 . . . . . . . . 6014 1 66 . 1 1 14 14 VAL HA H 1 4.81 . . 1 . . . . . . . . 6014 1 67 . 1 1 15 15 VAL N N 15 130.92 . . 1 . . . . . . . . 6014 1 68 . 1 1 15 15 VAL H H 1 8.69 . . 1 . . . . . . . . 6014 1 69 . 1 1 15 15 VAL CA C 13 60.95 . . 1 . . . . . . . . 6014 1 70 . 1 1 15 15 VAL CB C 13 34.77 . . 1 . . . . . . . . 6014 1 71 . 1 1 15 15 VAL C C 13 175.71 . . 1 . . . . . . . . 6014 1 72 . 1 1 15 15 VAL HA H 1 4.29 . . 1 . . . . . . . . 6014 1 73 . 1 1 16 16 THR N N 15 117.64 . . 1 . . . . . . . . 6014 1 74 . 1 1 16 16 THR H H 1 9.12 . . 1 . . . . . . . . 6014 1 75 . 1 1 16 16 THR CA C 13 59.37 . . 1 . . . . . . . . 6014 1 76 . 1 1 16 16 THR CB C 13 72.71 . . 1 . . . . . . . . 6014 1 77 . 1 1 16 16 THR C C 13 176.89 . . 1 . . . . . . . . 6014 1 78 . 1 1 16 16 THR HA H 1 5.77 . . 1 . . . . . . . . 6014 1 79 . 1 1 17 17 TYR N N 15 117.61 . . 1 . . . . . . . . 6014 1 80 . 1 1 17 17 TYR H H 1 8.65 . . 1 . . . . . . . . 6014 1 81 . 1 1 17 17 TYR CA C 13 55.73 . . 1 . . . . . . . . 6014 1 82 . 1 1 17 17 TYR CB C 13 42.95 . . 1 . . . . . . . . 6014 1 83 . 1 1 17 17 TYR C C 13 175.15 . . 1 . . . . . . . . 6014 1 84 . 1 1 17 17 TYR HA H 1 5.81 . . 1 . . . . . . . . 6014 1 85 . 1 1 18 18 ARG N N 15 119.73 . . 1 . . . . . . . . 6014 1 86 . 1 1 18 18 ARG H H 1 8.62 . . 1 . . . . . . . . 6014 1 87 . 1 1 18 18 ARG CA C 13 55.45 . . 1 . . . . . . . . 6014 1 88 . 1 1 18 18 ARG CB C 13 35.67 . . 1 . . . . . . . . 6014 1 89 . 1 1 18 18 ARG C C 13 170.16 . . 1 . . . . . . . . 6014 1 90 . 1 1 18 18 ARG HA H 1 4.3 . . 1 . . . . . . . . 6014 1 91 . 1 1 19 19 ILE N N 15 127.84 . . 1 . . . . . . . . 6014 1 92 . 1 1 19 19 ILE H H 1 9.01 . . 1 . . . . . . . . 6014 1 93 . 1 1 19 19 ILE CA C 13 61.73 . . 1 . . . . . . . . 6014 1 94 . 1 1 19 19 ILE CB C 13 37.84 . . 1 . . . . . . . . 6014 1 95 . 1 1 19 19 ILE C C 13 174.37 . . 1 . . . . . . . . 6014 1 96 . 1 1 19 19 ILE HA H 1 4.76 . . 1 . . . . . . . . 6014 1 97 . 1 1 20 20 VAL N N 15 126.53 . . 1 . . . . . . . . 6014 1 98 . 1 1 20 20 VAL H H 1 9.58 . . 1 . . . . . . . . 6014 1 99 . 1 1 20 20 VAL CA C 13 64.11 . . 1 . . . . . . . . 6014 1 100 . 1 1 20 20 VAL CB C 13 33.76 . . 1 . . . . . . . . 6014 1 101 . 1 1 20 20 VAL C C 13 176.27 . . 1 . . . . . . . . 6014 1 102 . 1 1 20 20 VAL HA H 1 3.72 . . 1 . . . . . . . . 6014 1 103 . 1 1 21 21 SER N N 15 112.72 . . 1 . . . . . . . . 6014 1 104 . 1 1 21 21 SER H H 1 7.55 . . 1 . . . . . . . . 6014 1 105 . 1 1 21 21 SER CA C 13 57.27 . . 1 . . . . . . . . 6014 1 106 . 1 1 21 21 SER CB C 13 65.69 . . 1 . . . . . . . . 6014 1 107 . 1 1 21 21 SER C C 13 176.83 . . 1 . . . . . . . . 6014 1 108 . 1 1 21 21 SER HA H 1 4.88 . . 1 . . . . . . . . 6014 1 109 . 1 1 22 22 TYR N N 15 116.95 . . 1 . . . . . . . . 6014 1 110 . 1 1 22 22 TYR H H 1 8.41 . . 1 . . . . . . . . 6014 1 111 . 1 1 22 22 TYR CA C 13 59.14 . . 1 . . . . . . . . 6014 1 112 . 1 1 22 22 TYR CB C 13 41.49 . . 1 . . . . . . . . 6014 1 113 . 1 1 22 22 TYR C C 13 169.71 . . 1 . . . . . . . . 6014 1 114 . 1 1 22 22 TYR HA H 1 4.3 . . 1 . . . . . . . . 6014 1 115 . 1 1 23 23 THR CA C 13 57.74 . . 1 . . . . . . . . 6014 1 116 . 1 1 23 23 THR CB C 13 67.54 . . 1 . . . . . . . . 6014 1 117 . 1 1 23 23 THR HA H 1 4.57 . . 1 . . . . . . . . 6014 1 118 . 1 1 24 24 ARG N N 15 127.97 . . 1 . . . . . . . . 6014 1 119 . 1 1 24 24 ARG H H 1 9.09 . . 1 . . . . . . . . 6014 1 120 . 1 1 24 24 ARG CA C 13 57.83 . . 1 . . . . . . . . 6014 1 121 . 1 1 24 24 ARG CB C 13 30.6 . . 1 . . . . . . . . 6014 1 122 . 1 1 24 24 ARG C C 13 174.76 . . 1 . . . . . . . . 6014 1 123 . 1 1 24 24 ARG HA H 1 4.12 . . 1 . . . . . . . . 6014 1 124 . 1 1 25 25 ASP N N 15 120.3 . . 1 . . . . . . . . 6014 1 125 . 1 1 25 25 ASP H H 1 8.97 . . 1 . . . . . . . . 6014 1 126 . 1 1 25 25 ASP CA C 13 57.02 . . 1 . . . . . . . . 6014 1 127 . 1 1 25 25 ASP CB C 13 43.06 . . 1 . . . . . . . . 6014 1 128 . 1 1 25 25 ASP C C 13 179.75 . . 1 . . . . . . . . 6014 1 129 . 1 1 25 25 ASP HA H 1 4.45 . . 1 . . . . . . . . 6014 1 130 . 1 1 26 26 LEU N N 15 116.19 . . 1 . . . . . . . . 6014 1 131 . 1 1 26 26 LEU H H 1 6.99 . . 1 . . . . . . . . 6014 1 132 . 1 1 26 26 LEU CA C 13 51.62 . . 1 . . . . . . . . 6014 1 133 . 1 1 26 26 LEU CB C 13 47.51 . . 1 . . . . . . . . 6014 1 134 . 1 1 26 26 LEU C C 13 176.67 . . 1 . . . . . . . . 6014 1 135 . 1 1 26 26 LEU HA H 1 5.06 . . 1 . . . . . . . . 6014 1 136 . 1 1 28 28 HIS CA C 13 58.57 . . 1 . . . . . . . . 6014 1 137 . 1 1 28 28 HIS CB C 13 29.21 . . 1 . . . . . . . . 6014 1 138 . 1 1 28 28 HIS HA H 1 4.19 . . 1 . . . . . . . . 6014 1 139 . 1 1 29 29 ILE N N 15 114.88 . . 1 . . . . . . . . 6014 1 140 . 1 1 29 29 ILE H H 1 8.39 . . 1 . . . . . . . . 6014 1 141 . 1 1 29 29 ILE CA C 13 63.74 . . 1 . . . . . . . . 6014 1 142 . 1 1 29 29 ILE CB C 13 38.48 . . 1 . . . . . . . . 6014 1 143 . 1 1 29 29 ILE C C 13 179.47 . . 1 . . . . . . . . 6014 1 144 . 1 1 29 29 ILE HA H 1 4.27 . . 1 . . . . . . . . 6014 1 145 . 1 1 30 30 THR N N 15 118.7 . . 1 . . . . . . . . 6014 1 146 . 1 1 30 30 THR H H 1 7 . . 1 . . . . . . . . 6014 1 147 . 1 1 30 30 THR CA C 13 66.97 . . 1 . . . . . . . . 6014 1 148 . 1 1 30 30 THR CB C 13 68.5 . . 1 . . . . . . . . 6014 1 149 . 1 1 30 30 THR C C 13 178.8 . . 1 . . . . . . . . 6014 1 150 . 1 1 30 30 THR HA H 1 4.15 . . 1 . . . . . . . . 6014 1 151 . 1 1 31 31 VAL N N 15 122.53 . . 1 . . . . . . . . 6014 1 152 . 1 1 31 31 VAL H H 1 7.45 . . 1 . . . . . . . . 6014 1 153 . 1 1 31 31 VAL CA C 13 68.23 . . 1 . . . . . . . . 6014 1 154 . 1 1 31 31 VAL CB C 13 31.79 . . 1 . . . . . . . . 6014 1 155 . 1 1 31 31 VAL C C 13 176.61 . . 1 . . . . . . . . 6014 1 156 . 1 1 31 31 VAL HA H 1 3.51 . . 1 . . . . . . . . 6014 1 157 . 1 1 32 32 ASP N N 15 119.52 . . 1 . . . . . . . . 6014 1 158 . 1 1 32 32 ASP H H 1 8.72 . . 1 . . . . . . . . 6014 1 159 . 1 1 32 32 ASP CA C 13 58.91 . . 1 . . . . . . . . 6014 1 160 . 1 1 32 32 ASP CB C 13 41.11 . . 1 . . . . . . . . 6014 1 161 . 1 1 32 32 ASP C C 13 178.86 . . 1 . . . . . . . . 6014 1 162 . 1 1 32 32 ASP HA H 1 4.43 . . 1 . . . . . . . . 6014 1 163 . 1 1 33 33 ARG N N 15 120.28 . . 1 . . . . . . . . 6014 1 164 . 1 1 33 33 ARG H H 1 8.47 . . 1 . . . . . . . . 6014 1 165 . 1 1 33 33 ARG CA C 13 60.08 . . 1 . . . . . . . . 6014 1 166 . 1 1 33 33 ARG CB C 13 31.1 . . 1 . . . . . . . . 6014 1 167 . 1 1 33 33 ARG C C 13 182.89 . . 1 . . . . . . . . 6014 1 168 . 1 1 33 33 ARG HA H 1 4.26 . . 1 . . . . . . . . 6014 1 169 . 1 1 34 34 LEU N N 15 120.8 . . 1 . . . . . . . . 6014 1 170 . 1 1 34 34 LEU H H 1 8.86 . . 1 . . . . . . . . 6014 1 171 . 1 1 34 34 LEU CA C 13 58.47 . . 1 . . . . . . . . 6014 1 172 . 1 1 34 34 LEU CB C 13 42.34 . . 1 . . . . . . . . 6014 1 173 . 1 1 34 34 LEU C C 13 182.17 . . 1 . . . . . . . . 6014 1 174 . 1 1 34 34 LEU HA H 1 4.34 . . 1 . . . . . . . . 6014 1 175 . 1 1 35 35 VAL N N 15 119.81 . . 1 . . . . . . . . 6014 1 176 . 1 1 35 35 VAL H H 1 8.9 . . 1 . . . . . . . . 6014 1 177 . 1 1 35 35 VAL CA C 13 68.35 . . 1 . . . . . . . . 6014 1 178 . 1 1 35 35 VAL CB C 13 31.7 . . 1 . . . . . . . . 6014 1 179 . 1 1 35 35 VAL C C 13 181.49 . . 1 . . . . . . . . 6014 1 180 . 1 1 35 35 VAL HA H 1 3.51 . . 1 . . . . . . . . 6014 1 181 . 1 1 36 36 SER N N 15 112.02 . . 1 . . . . . . . . 6014 1 182 . 1 1 36 36 SER H H 1 7.71 . . 1 . . . . . . . . 6014 1 183 . 1 1 36 36 SER CA C 13 62.48 . . 1 . . . . . . . . 6014 1 184 . 1 1 36 36 SER C C 13 178.43 . . 1 . . . . . . . . 6014 1 185 . 1 1 36 36 SER HA H 1 4.02 . . 1 . . . . . . . . 6014 1 186 . 1 1 37 37 LYS N N 15 121.74 . . 1 . . . . . . . . 6014 1 187 . 1 1 37 37 LYS H H 1 8.25 . . 1 . . . . . . . . 6014 1 188 . 1 1 37 37 LYS CA C 13 60.35 . . 1 . . . . . . . . 6014 1 189 . 1 1 37 37 LYS CB C 13 33.49 . . 1 . . . . . . . . 6014 1 190 . 1 1 37 37 LYS C C 13 178.35 . . 1 . . . . . . . . 6014 1 191 . 1 1 37 37 LYS HA H 1 4.19 . . 1 . . . . . . . . 6014 1 192 . 1 1 38 38 ALA N N 15 123.24 . . 1 . . . . . . . . 6014 1 193 . 1 1 38 38 ALA H H 1 8.39 . . 1 . . . . . . . . 6014 1 194 . 1 1 38 38 ALA CA C 13 55.69 . . 1 . . . . . . . . 6014 1 195 . 1 1 38 38 ALA CB C 13 20.81 . . 1 . . . . . . . . 6014 1 196 . 1 1 38 38 ALA C C 13 180.36 . . 1 . . . . . . . . 6014 1 197 . 1 1 38 38 ALA HA H 1 4.26 . . 1 . . . . . . . . 6014 1 198 . 1 1 39 39 LEU N N 15 115.74 . . 1 . . . . . . . . 6014 1 199 . 1 1 39 39 LEU H H 1 8.14 . . 1 . . . . . . . . 6014 1 200 . 1 1 39 39 LEU CA C 13 58.26 . . 1 . . . . . . . . 6014 1 201 . 1 1 39 39 LEU CB C 13 41.59 . . 1 . . . . . . . . 6014 1 202 . 1 1 39 39 LEU C C 13 182.44 . . 1 . . . . . . . . 6014 1 203 . 1 1 39 39 LEU HA H 1 3.9 . . 1 . . . . . . . . 6014 1 204 . 1 1 40 40 ASN N N 15 116.15 . . 1 . . . . . . . . 6014 1 205 . 1 1 40 40 ASN H H 1 8.33 . . 1 . . . . . . . . 6014 1 206 . 1 1 40 40 ASN CA C 13 56.32 . . 1 . . . . . . . . 6014 1 207 . 1 1 40 40 ASN CB C 13 39.38 . . 1 . . . . . . . . 6014 1 208 . 1 1 40 40 ASN C C 13 177.39 . . 1 . . . . . . . . 6014 1 209 . 1 1 40 40 ASN HA H 1 4.5 . . 1 . . . . . . . . 6014 1 210 . 1 1 41 41 MET N N 15 121.22 . . 1 . . . . . . . . 6014 1 211 . 1 1 41 41 MET H H 1 8.03 . . 1 . . . . . . . . 6014 1 212 . 1 1 41 41 MET CA C 13 59.97 . . 1 . . . . . . . . 6014 1 213 . 1 1 41 41 MET CB C 13 32.29 . . 1 . . . . . . . . 6014 1 214 . 1 1 41 41 MET C C 13 179.19 . . 1 . . . . . . . . 6014 1 215 . 1 1 41 41 MET HA H 1 4.12 . . 1 . . . . . . . . 6014 1 216 . 1 1 42 42 TRP N N 15 116.58 . . 1 . . . . . . . . 6014 1 217 . 1 1 42 42 TRP H H 1 6.91 . . 1 . . . . . . . . 6014 1 218 . 1 1 42 42 TRP CA C 13 59.95 . . 1 . . . . . . . . 6014 1 219 . 1 1 42 42 TRP CB C 13 31.42 . . 1 . . . . . . . . 6014 1 220 . 1 1 42 42 TRP C C 13 179.81 . . 1 . . . . . . . . 6014 1 221 . 1 1 42 42 TRP HA H 1 4.56 . . 1 . . . . . . . . 6014 1 222 . 1 1 43 43 GLY N N 15 103.99 . . 1 . . . . . . . . 6014 1 223 . 1 1 43 43 GLY H H 1 9.41 . . 1 . . . . . . . . 6014 1 224 . 1 1 43 43 GLY CA C 13 47.64 . . 1 . . . . . . . . 6014 1 225 . 1 1 43 43 GLY C C 13 177.14 . . 1 . . . . . . . . 6014 1 226 . 1 1 43 43 GLY HA2 H 1 4.37 . . 1 . . . . . . . . 6014 1 227 . 1 1 44 44 LYS N N 15 118.02 . . 1 . . . . . . . . 6014 1 228 . 1 1 44 44 LYS H H 1 8.01 . . 1 . . . . . . . . 6014 1 229 . 1 1 44 44 LYS CA C 13 57.46 . . 1 . . . . . . . . 6014 1 230 . 1 1 44 44 LYS CB C 13 32.26 . . 1 . . . . . . . . 6014 1 231 . 1 1 44 44 LYS C C 13 177.17 . . 1 . . . . . . . . 6014 1 232 . 1 1 44 44 LYS HA H 1 4.27 . . 1 . . . . . . . . 6014 1 233 . 1 1 45 45 GLU N N 15 113.11 . . 1 . . . . . . . . 6014 1 234 . 1 1 45 45 GLU H H 1 7.88 . . 1 . . . . . . . . 6014 1 235 . 1 1 45 45 GLU CA C 13 55.9 . . 1 . . . . . . . . 6014 1 236 . 1 1 45 45 GLU CB C 13 31.62 . . 1 . . . . . . . . 6014 1 237 . 1 1 45 45 GLU C C 13 179.24 . . 1 . . . . . . . . 6014 1 238 . 1 1 45 45 GLU HA H 1 4.94 . . 1 . . . . . . . . 6014 1 239 . 1 1 46 46 ILE N N 15 110.56 . . 1 . . . . . . . . 6014 1 240 . 1 1 46 46 ILE H H 1 7.62 . . 1 . . . . . . . . 6014 1 241 . 1 1 46 46 ILE CA C 13 58.88 . . 1 . . . . . . . . 6014 1 242 . 1 1 46 46 ILE CB C 13 42.39 . . 1 . . . . . . . . 6014 1 243 . 1 1 46 46 ILE C C 13 180.2 . . 1 . . . . . . . . 6014 1 244 . 1 1 46 46 ILE HA H 1 5.47 . . 1 . . . . . . . . 6014 1 245 . 1 1 47 47 PRO CA C 13 62.42 . . 1 . . . . . . . . 6014 1 246 . 1 1 47 47 PRO CB C 13 29.84 . . 1 . . . . . . . . 6014 1 247 . 1 1 47 47 PRO HA H 1 4.76 . . 1 . . . . . . . . 6014 1 248 . 1 1 48 48 LEU N N 15 120.75 . . 1 . . . . . . . . 6014 1 249 . 1 1 48 48 LEU H H 1 6.9 . . 1 . . . . . . . . 6014 1 250 . 1 1 48 48 LEU CA C 13 55.05 . . 1 . . . . . . . . 6014 1 251 . 1 1 48 48 LEU CB C 13 46.33 . . 1 . . . . . . . . 6014 1 252 . 1 1 48 48 LEU C C 13 175.66 . . 1 . . . . . . . . 6014 1 253 . 1 1 48 48 LEU HA H 1 4.45 . . 1 . . . . . . . . 6014 1 254 . 1 1 49 49 HIS N N 15 120.13 . . 1 . . . . . . . . 6014 1 255 . 1 1 49 49 HIS H H 1 7.82 . . 1 . . . . . . . . 6014 1 256 . 1 1 49 49 HIS CA C 13 54.98 . . 1 . . . . . . . . 6014 1 257 . 1 1 49 49 HIS CB C 13 33.83 . . 1 . . . . . . . . 6014 1 258 . 1 1 49 49 HIS C C 13 174.37 . . 1 . . . . . . . . 6014 1 259 . 1 1 49 49 HIS HA H 1 4.71 . . 1 . . . . . . . . 6014 1 260 . 1 1 50 50 PHE N N 15 119.88 . . 1 . . . . . . . . 6014 1 261 . 1 1 50 50 PHE H H 1 8.42 . . 1 . . . . . . . . 6014 1 262 . 1 1 50 50 PHE CA C 13 56.81 . . 1 . . . . . . . . 6014 1 263 . 1 1 50 50 PHE CB C 13 42.3 . . 1 . . . . . . . . 6014 1 264 . 1 1 50 50 PHE C C 13 173.41 . . 1 . . . . . . . . 6014 1 265 . 1 1 50 50 PHE HA H 1 5.96 . . 1 . . . . . . . . 6014 1 266 . 1 1 51 51 ARG N N 15 123.28 . . 1 . . . . . . . . 6014 1 267 . 1 1 51 51 ARG H H 1 8.49 . . 1 . . . . . . . . 6014 1 268 . 1 1 51 51 ARG CA C 13 55.04 . . 1 . . . . . . . . 6014 1 269 . 1 1 51 51 ARG CB C 13 34.75 . . 1 . . . . . . . . 6014 1 270 . 1 1 51 51 ARG C C 13 176.56 . . 1 . . . . . . . . 6014 1 271 . 1 1 51 51 ARG HA H 1 4.76 . . 1 . . . . . . . . 6014 1 272 . 1 1 52 52 LYS N N 15 129.48 . . 1 . . . . . . . . 6014 1 273 . 1 1 52 52 LYS H H 1 8.58 . . 1 . . . . . . . . 6014 1 274 . 1 1 52 52 LYS CA C 13 56.58 . . 1 . . . . . . . . 6014 1 275 . 1 1 52 52 LYS CB C 13 34.19 . . 1 . . . . . . . . 6014 1 276 . 1 1 52 52 LYS C C 13 173.95 . . 1 . . . . . . . . 6014 1 277 . 1 1 52 52 LYS HA H 1 4.45 . . 1 . . . . . . . . 6014 1 278 . 1 1 53 53 VAL N N 15 124.8 . . 1 . . . . . . . . 6014 1 279 . 1 1 53 53 VAL H H 1 8.81 . . 1 . . . . . . . . 6014 1 280 . 1 1 53 53 VAL CA C 13 60.57 . . 1 . . . . . . . . 6014 1 281 . 1 1 53 53 VAL CB C 13 35.05 . . 1 . . . . . . . . 6014 1 282 . 1 1 53 53 VAL C C 13 177.45 . . 1 . . . . . . . . 6014 1 283 . 1 1 53 53 VAL HA H 1 4.61 . . 1 . . . . . . . . 6014 1 284 . 1 1 54 54 VAL N N 15 117.1 . . 1 . . . . . . . . 6014 1 285 . 1 1 54 54 VAL H H 1 8.52 . . 1 . . . . . . . . 6014 1 286 . 1 1 54 54 VAL CA C 13 62.53 . . 1 . . . . . . . . 6014 1 287 . 1 1 54 54 VAL CB C 13 32.99 . . 1 . . . . . . . . 6014 1 288 . 1 1 54 54 VAL C C 13 176.67 . . 1 . . . . . . . . 6014 1 289 . 1 1 54 54 VAL HA H 1 4.4 . . 1 . . . . . . . . 6014 1 290 . 1 1 55 55 TRP N N 15 119.45 . . 1 . . . . . . . . 6014 1 291 . 1 1 55 55 TRP H H 1 7.54 . . 1 . . . . . . . . 6014 1 292 . 1 1 55 55 TRP CA C 13 56.46 . . 1 . . . . . . . . 6014 1 293 . 1 1 55 55 TRP CB C 13 32.73 . . 1 . . . . . . . . 6014 1 294 . 1 1 55 55 TRP C C 13 175.21 . . 1 . . . . . . . . 6014 1 295 . 1 1 55 55 TRP HA H 1 4.6 . . 1 . . . . . . . . 6014 1 296 . 1 1 56 56 GLY N N 15 109.51 . . 1 . . . . . . . . 6014 1 297 . 1 1 56 56 GLY H H 1 8.1 . . 1 . . . . . . . . 6014 1 298 . 1 1 56 56 GLY CA C 13 45.14 . . 1 . . . . . . . . 6014 1 299 . 1 1 56 56 GLY C C 13 175.04 . . 1 . . . . . . . . 6014 1 300 . 1 1 56 56 GLY HA2 H 1 4.1 . . 1 . . . . . . . . 6014 1 301 . 1 1 57 57 THR N N 15 115.53 . . 1 . . . . . . . . 6014 1 302 . 1 1 57 57 THR H H 1 8.28 . . 1 . . . . . . . . 6014 1 303 . 1 1 57 57 THR CA C 13 63.49 . . 1 . . . . . . . . 6014 1 304 . 1 1 57 57 THR CB C 13 69.82 . . 1 . . . . . . . . 6014 1 305 . 1 1 57 57 THR C C 13 173.08 . . 1 . . . . . . . . 6014 1 306 . 1 1 57 57 THR HA H 1 4.27 . . 1 . . . . . . . . 6014 1 307 . 1 1 58 58 ALA N N 15 129.33 . . 1 . . . . . . . . 6014 1 308 . 1 1 58 58 ALA H H 1 8.06 . . 1 . . . . . . . . 6014 1 309 . 1 1 58 58 ALA CA C 13 49.92 . . 1 . . . . . . . . 6014 1 310 . 1 1 58 58 ALA CB C 13 23.69 . . 1 . . . . . . . . 6014 1 311 . 1 1 58 58 ALA C C 13 172.35 . . 1 . . . . . . . . 6014 1 312 . 1 1 58 58 ALA HA H 1 4.63 . . 1 . . . . . . . . 6014 1 313 . 1 1 59 59 ASP N N 15 122.48 . . 1 . . . . . . . . 6014 1 314 . 1 1 59 59 ASP H H 1 8.36 . . 1 . . . . . . . . 6014 1 315 . 1 1 59 59 ASP CA C 13 58.51 . . 1 . . . . . . . . 6014 1 316 . 1 1 59 59 ASP CB C 13 41.11 . . 1 . . . . . . . . 6014 1 317 . 1 1 59 59 ASP C C 13 176.28 . . 1 . . . . . . . . 6014 1 318 . 1 1 59 59 ASP HA H 1 4.5 . . 1 . . . . . . . . 6014 1 319 . 1 1 60 60 ILE N N 15 124.74 . . 1 . . . . . . . . 6014 1 320 . 1 1 60 60 ILE H H 1 8.85 . . 1 . . . . . . . . 6014 1 321 . 1 1 60 60 ILE CA C 13 61.91 . . 1 . . . . . . . . 6014 1 322 . 1 1 60 60 ILE CB C 13 39.48 . . 1 . . . . . . . . 6014 1 323 . 1 1 60 60 ILE C C 13 179.24 . . 1 . . . . . . . . 6014 1 324 . 1 1 60 60 ILE HA H 1 3.97 . . 1 . . . . . . . . 6014 1 325 . 1 1 61 61 MET N N 15 126.76 . . 1 . . . . . . . . 6014 1 326 . 1 1 61 61 MET H H 1 7.47 . . 1 . . . . . . . . 6014 1 327 . 1 1 61 61 MET CA C 13 54.33 . . 1 . . . . . . . . 6014 1 328 . 1 1 61 61 MET CB C 13 33.65 . . 1 . . . . . . . . 6014 1 329 . 1 1 61 61 MET C C 13 174.59 . . 1 . . . . . . . . 6014 1 330 . 1 1 61 61 MET HA H 1 5.33 . . 1 . . . . . . . . 6014 1 331 . 1 1 62 62 ILE N N 15 125.27 . . 1 . . . . . . . . 6014 1 332 . 1 1 62 62 ILE H H 1 9.28 . . 1 . . . . . . . . 6014 1 333 . 1 1 62 62 ILE CA C 13 60.56 . . 1 . . . . . . . . 6014 1 334 . 1 1 62 62 ILE CB C 13 41.65 . . 1 . . . . . . . . 6014 1 335 . 1 1 62 62 ILE C C 13 177.56 . . 1 . . . . . . . . 6014 1 336 . 1 1 62 62 ILE HA H 1 5.69 . . 1 . . . . . . . . 6014 1 337 . 1 1 63 63 GLY N N 15 111.91 . . 1 . . . . . . . . 6014 1 338 . 1 1 63 63 GLY H H 1 8.81 . . 1 . . . . . . . . 6014 1 339 . 1 1 63 63 GLY CA C 13 45.91 . . 1 . . . . . . . . 6014 1 340 . 1 1 63 63 GLY C C 13 176.05 . . 1 . . . . . . . . 6014 1 341 . 1 1 63 63 GLY HA2 H 1 4.96 . . 1 . . . . . . . . 6014 1 342 . 1 1 64 64 PHE N N 15 118.8 . . 1 . . . . . . . . 6014 1 343 . 1 1 64 64 PHE H H 1 7.94 . . 1 . . . . . . . . 6014 1 344 . 1 1 64 64 PHE CA C 13 56.42 . . 1 . . . . . . . . 6014 1 345 . 1 1 64 64 PHE CB C 13 42.22 . . 1 . . . . . . . . 6014 1 346 . 1 1 64 64 PHE C C 13 169.77 . . 1 . . . . . . . . 6014 1 347 . 1 1 64 64 PHE HA H 1 5.63 . . 1 . . . . . . . . 6014 1 348 . 1 1 65 65 ALA N N 15 123.52 . . 1 . . . . . . . . 6014 1 349 . 1 1 65 65 ALA H H 1 9.14 . . 1 . . . . . . . . 6014 1 350 . 1 1 65 65 ALA CA C 13 51.71 . . 1 . . . . . . . . 6014 1 351 . 1 1 65 65 ALA CB C 13 23.58 . . 1 . . . . . . . . 6014 1 352 . 1 1 65 65 ALA C C 13 176.16 . . 1 . . . . . . . . 6014 1 353 . 1 1 65 65 ALA HA H 1 4.89 . . 1 . . . . . . . . 6014 1 354 . 1 1 66 66 ARG N N 15 118.16 . . 1 . . . . . . . . 6014 1 355 . 1 1 66 66 ARG H H 1 8.67 . . 1 . . . . . . . . 6014 1 356 . 1 1 66 66 ARG CA C 13 54.75 . . 1 . . . . . . . . 6014 1 357 . 1 1 66 66 ARG CB C 13 34.23 . . 1 . . . . . . . . 6014 1 358 . 1 1 66 66 ARG C C 13 175.6 . . 1 . . . . . . . . 6014 1 359 . 1 1 66 66 ARG HA H 1 5.24 . . 1 . . . . . . . . 6014 1 360 . 1 1 67 67 GLY N N 15 108.5 . . 1 . . . . . . . . 6014 1 361 . 1 1 67 67 GLY H H 1 9.29 . . 1 . . . . . . . . 6014 1 362 . 1 1 67 67 GLY CA C 13 47.16 . . 1 . . . . . . . . 6014 1 363 . 1 1 67 67 GLY C C 13 177.62 . . 1 . . . . . . . . 6014 1 364 . 1 1 67 67 GLY HA2 H 1 4.35 . . 1 . . . . . . . . 6014 1 365 . 1 1 68 68 ALA CA C 13 53.4 . . 1 . . . . . . . . 6014 1 366 . 1 1 68 68 ALA CB C 13 18.7 . . 1 . . . . . . . . 6014 1 367 . 1 1 68 68 ALA HA H 1 3.91 . . 1 . . . . . . . . 6014 1 368 . 1 1 69 69 HIS N N 15 119.71 . . 1 . . . . . . . . 6014 1 369 . 1 1 69 69 HIS H H 1 9.16 . . 1 . . . . . . . . 6014 1 370 . 1 1 69 69 HIS CA C 13 55.7 . . 1 . . . . . . . . 6014 1 371 . 1 1 69 69 HIS CB C 13 28.89 . . 1 . . . . . . . . 6014 1 372 . 1 1 69 69 HIS C C 13 178.7 . . 1 . . . . . . . . 6014 1 373 . 1 1 69 69 HIS HA H 1 5.23 . . 1 . . . . . . . . 6014 1 374 . 1 1 70 70 GLY CA C 13 44.56 . . 1 . . . . . . . . 6014 1 375 . 1 1 70 70 GLY HA2 H 1 4.3 . . 1 . . . . . . . . 6014 1 376 . 1 1 71 71 ASP N N 15 116.89 . . 1 . . . . . . . . 6014 1 377 . 1 1 71 71 ASP H H 1 7.16 . . 1 . . . . . . . . 6014 1 378 . 1 1 71 71 ASP CA C 13 51.84 . . 1 . . . . . . . . 6014 1 379 . 1 1 71 71 ASP CB C 13 42.14 . . 1 . . . . . . . . 6014 1 380 . 1 1 71 71 ASP C C 13 174.1 . . 1 . . . . . . . . 6014 1 381 . 1 1 71 71 ASP HA H 1 5.01 . . 1 . . . . . . . . 6014 1 382 . 1 1 72 72 SER CA C 13 59.22 . . 1 . . . . . . . . 6014 1 383 . 1 1 72 72 SER CB C 13 62.9 . . 1 . . . . . . . . 6014 1 384 . 1 1 72 72 SER HA H 1 4.28 . . 1 . . . . . . . . 6014 1 385 . 1 1 73 73 TYR N N 15 120 . . 1 . . . . . . . . 6014 1 386 . 1 1 73 73 TYR H H 1 7.67 . . 1 . . . . . . . . 6014 1 387 . 1 1 73 73 TYR CA C 13 54.67 . . 1 . . . . . . . . 6014 1 388 . 1 1 73 73 TYR CB C 13 39.55 . . 1 . . . . . . . . 6014 1 389 . 1 1 73 73 TYR C C 13 171.74 . . 1 . . . . . . . . 6014 1 390 . 1 1 73 73 TYR HA H 1 4.28 . . 1 . . . . . . . . 6014 1 391 . 1 1 74 74 PRO CA C 13 63.31 . . 1 . . . . . . . . 6014 1 392 . 1 1 74 74 PRO CB C 13 31.4 . . 1 . . . . . . . . 6014 1 393 . 1 1 74 74 PRO HA H 1 4.45 . . 1 . . . . . . . . 6014 1 394 . 1 1 75 75 PHE N N 15 120.53 . . 1 . . . . . . . . 6014 1 395 . 1 1 75 75 PHE H H 1 8.14 . . 1 . . . . . . . . 6014 1 396 . 1 1 75 75 PHE CA C 13 58.62 . . 1 . . . . . . . . 6014 1 397 . 1 1 75 75 PHE CB C 13 39.21 . . 1 . . . . . . . . 6014 1 398 . 1 1 75 75 PHE C C 13 181.96 . . 1 . . . . . . . . 6014 1 399 . 1 1 75 75 PHE HA H 1 4.3 . . 1 . . . . . . . . 6014 1 400 . 1 1 76 76 ASP N N 15 115.76 . . 1 . . . . . . . . 6014 1 401 . 1 1 76 76 ASP H H 1 7.94 . . 1 . . . . . . . . 6014 1 402 . 1 1 76 76 ASP CA C 13 54.12 . . 1 . . . . . . . . 6014 1 403 . 1 1 76 76 ASP CB C 13 42.26 . . 1 . . . . . . . . 6014 1 404 . 1 1 76 76 ASP C C 13 175.34 . . 1 . . . . . . . . 6014 1 405 . 1 1 76 76 ASP HA H 1 4.93 . . 1 . . . . . . . . 6014 1 406 . 1 1 77 77 GLY N N 15 110.39 . . 1 . . . . . . . . 6014 1 407 . 1 1 77 77 GLY H H 1 8.97 . . 1 . . . . . . . . 6014 1 408 . 1 1 77 77 GLY HA2 H 1 4.2 . . 1 . . . . . . . . 6014 1 409 . 1 1 77 77 GLY CA C 13 44.81 . . 1 . . . . . . . . 6014 1 410 . 1 1 77 77 GLY C C 13 179.38 . . 1 . . . . . . . . 6014 1 411 . 1 1 78 78 PRO CA C 13 64.17 . . 1 . . . . . . . . 6014 1 412 . 1 1 78 78 PRO CB C 13 31.64 . . 1 . . . . . . . . 6014 1 413 . 1 1 78 78 PRO HA H 1 4 . . 1 . . . . . . . . 6014 1 414 . 1 1 79 79 GLY N N 15 118.69 . . 1 . . . . . . . . 6014 1 415 . 1 1 79 79 GLY H H 1 11.12 . . 1 . . . . . . . . 6014 1 416 . 1 1 79 79 GLY CA C 13 44.08 . . 1 . . . . . . . . 6014 1 417 . 1 1 79 79 GLY C C 13 176.03 . . 1 . . . . . . . . 6014 1 418 . 1 1 79 79 GLY HA2 H 1 4.5 . . 1 . . . . . . . . 6014 1 419 . 1 1 80 80 ASN N N 15 118.03 . . 1 . . . . . . . . 6014 1 420 . 1 1 80 80 ASN H H 1 9.01 . . 1 . . . . . . . . 6014 1 421 . 1 1 80 80 ASN CA C 13 56.36 . . 1 . . . . . . . . 6014 1 422 . 1 1 80 80 ASN CB C 13 38.41 . . 1 . . . . . . . . 6014 1 423 . 1 1 80 80 ASN C C 13 174.96 . . 1 . . . . . . . . 6014 1 424 . 1 1 80 80 ASN HA H 1 4.17 . . 1 . . . . . . . . 6014 1 425 . 1 1 81 81 THR N N 15 123.25 . . 1 . . . . . . . . 6014 1 426 . 1 1 81 81 THR H H 1 9.93 . . 1 . . . . . . . . 6014 1 427 . 1 1 81 81 THR CA C 13 65.93 . . 1 . . . . . . . . 6014 1 428 . 1 1 81 81 THR CB C 13 69.72 . . 1 . . . . . . . . 6014 1 429 . 1 1 81 81 THR C C 13 175.18 . . 1 . . . . . . . . 6014 1 430 . 1 1 81 81 THR HA H 1 4.47 . . 1 . . . . . . . . 6014 1 431 . 1 1 82 82 LEU N N 15 125.53 . . 1 . . . . . . . . 6014 1 432 . 1 1 82 82 LEU H H 1 8.51 . . 1 . . . . . . . . 6014 1 433 . 1 1 82 82 LEU CA C 13 56.04 . . 1 . . . . . . . . 6014 1 434 . 1 1 82 82 LEU CB C 13 44.68 . . 1 . . . . . . . . 6014 1 435 . 1 1 82 82 LEU C C 13 175.6 . . 1 . . . . . . . . 6014 1 436 . 1 1 82 82 LEU HA H 1 4.2 . . 1 . . . . . . . . 6014 1 437 . 1 1 83 83 ALA N N 15 114.25 . . 1 . . . . . . . . 6014 1 438 . 1 1 83 83 ALA H H 1 7.81 . . 1 . . . . . . . . 6014 1 439 . 1 1 83 83 ALA CA C 13 52.53 . . 1 . . . . . . . . 6014 1 440 . 1 1 83 83 ALA CB C 13 22.35 . . 1 . . . . . . . . 6014 1 441 . 1 1 83 83 ALA C C 13 177.17 . . 1 . . . . . . . . 6014 1 442 . 1 1 83 83 ALA HA H 1 4.9 . . 1 . . . . . . . . 6014 1 443 . 1 1 84 84 HIS N N 15 116.82 . . 1 . . . . . . . . 6014 1 444 . 1 1 84 84 HIS H H 1 9.28 . . 1 . . . . . . . . 6014 1 445 . 1 1 84 84 HIS CA C 13 55.54 . . 1 . . . . . . . . 6014 1 446 . 1 1 84 84 HIS CB C 13 31.41 . . 1 . . . . . . . . 6014 1 447 . 1 1 84 84 HIS C C 13 177.06 . . 1 . . . . . . . . 6014 1 448 . 1 1 84 84 HIS HA H 1 5.08 . . 1 . . . . . . . . 6014 1 449 . 1 1 85 85 ALA N N 15 120.69 . . 1 . . . . . . . . 6014 1 450 . 1 1 85 85 ALA H H 1 8.52 . . 1 . . . . . . . . 6014 1 451 . 1 1 85 85 ALA CA C 13 51.53 . . 1 . . . . . . . . 6014 1 452 . 1 1 85 85 ALA CB C 13 24.52 . . 1 . . . . . . . . 6014 1 453 . 1 1 85 85 ALA C C 13 170.28 . . 1 . . . . . . . . 6014 1 454 . 1 1 85 85 ALA HA H 1 4.97 . . 1 . . . . . . . . 6014 1 455 . 1 1 86 86 PHE N N 15 118.58 . . 1 . . . . . . . . 6014 1 456 . 1 1 86 86 PHE H H 1 8.02 . . 1 . . . . . . . . 6014 1 457 . 1 1 86 86 PHE CA C 13 57.03 . . 1 . . . . . . . . 6014 1 458 . 1 1 86 86 PHE CB C 13 42.45 . . 1 . . . . . . . . 6014 1 459 . 1 1 86 86 PHE C C 13 175.77 . . 1 . . . . . . . . 6014 1 460 . 1 1 86 86 PHE HA H 1 4.49 . . 1 . . . . . . . . 6014 1 461 . 1 1 87 87 ALA N N 15 122.9 . . 1 . . . . . . . . 6014 1 462 . 1 1 87 87 ALA H H 1 8.2 . . 1 . . . . . . . . 6014 1 463 . 1 1 87 87 ALA CA C 13 51.03 . . 1 . . . . . . . . 6014 1 464 . 1 1 87 87 ALA CB C 13 17.25 . . 1 . . . . . . . . 6014 1 465 . 1 1 87 87 ALA C C 13 175.49 . . 1 . . . . . . . . 6014 1 466 . 1 1 87 87 ALA HA H 1 4.43 . . 1 . . . . . . . . 6014 1 467 . 1 1 88 88 PRO CA C 13 65.51 . . 1 . . . . . . . . 6014 1 468 . 1 1 88 88 PRO CB C 13 31.94 . . 1 . . . . . . . . 6014 1 469 . 1 1 88 88 PRO HA H 1 2.97 . . 1 . . . . . . . . 6014 1 470 . 1 1 89 89 GLY N N 15 107 . . 1 . . . . . . . . 6014 1 471 . 1 1 89 89 GLY H H 1 6.12 . . 1 . . . . . . . . 6014 1 472 . 1 1 89 89 GLY CA C 13 44.59 . . 1 . . . . . . . . 6014 1 473 . 1 1 89 89 GLY C C 13 173.44 . . 1 . . . . . . . . 6014 1 474 . 1 1 89 89 GLY HA2 H 1 4.23 . . 1 . . . . . . . . 6014 1 475 . 1 1 90 90 THR CA C 13 62.67 . . 1 . . . . . . . . 6014 1 476 . 1 1 90 90 THR CB C 13 70.6 . . 1 . . . . . . . . 6014 1 477 . 1 1 90 90 THR HA H 1 4.31 . . 1 . . . . . . . . 6014 1 478 . 1 1 91 91 GLY N N 15 112.36 . . 1 . . . . . . . . 6014 1 479 . 1 1 91 91 GLY H H 1 8.9 . . 1 . . . . . . . . 6014 1 480 . 1 1 91 91 GLY CA C 13 47.87 . . 1 . . . . . . . . 6014 1 481 . 1 1 91 91 GLY C C 13 177.91 . . 1 . . . . . . . . 6014 1 482 . 1 1 91 91 GLY HA2 H 1 4.09 . . 1 . . . . . . . . 6014 1 483 . 1 1 92 92 LEU CA C 13 56.3 . . 1 . . . . . . . . 6014 1 484 . 1 1 92 92 LEU CB C 13 42.18 . . 1 . . . . . . . . 6014 1 485 . 1 1 92 92 LEU HA H 1 4.3 . . 1 . . . . . . . . 6014 1 486 . 1 1 93 93 GLY N N 15 102.61 . . 1 . . . . . . . . 6014 1 487 . 1 1 93 93 GLY H H 1 7.87 . . 1 . . . . . . . . 6014 1 488 . 1 1 93 93 GLY CA C 13 47.53 . . 1 . . . . . . . . 6014 1 489 . 1 1 93 93 GLY C C 13 177.9 . . 1 . . . . . . . . 6014 1 490 . 1 1 93 93 GLY HA2 H 1 3.91 . . 1 . . . . . . . . 6014 1 491 . 1 1 94 94 GLY N N 15 120.65 . . 1 . . . . . . . . 6014 1 492 . 1 1 94 94 GLY H H 1 7.77 . . 1 . . . . . . . . 6014 1 493 . 1 1 94 94 GLY CA C 13 47.6 . . 1 . . . . . . . . 6014 1 494 . 1 1 94 94 GLY C C 13 175.38 . . 1 . . . . . . . . 6014 1 495 . 1 1 94 94 GLY HA2 H 1 4.9 . . 1 . . . . . . . . 6014 1 496 . 1 1 95 95 ASP N N 15 123.03 . . 1 . . . . . . . . 6014 1 497 . 1 1 95 95 ASP H H 1 8.67 . . 1 . . . . . . . . 6014 1 498 . 1 1 95 95 ASP CA C 13 56.41 . . 1 . . . . . . . . 6014 1 499 . 1 1 95 95 ASP CB C 13 40.67 . . 1 . . . . . . . . 6014 1 500 . 1 1 95 95 ASP C C 13 174.66 . . 1 . . . . . . . . 6014 1 501 . 1 1 95 95 ASP HA H 1 4.61 . . 1 . . . . . . . . 6014 1 502 . 1 1 96 96 ALA N N 15 118.94 . . 1 . . . . . . . . 6014 1 503 . 1 1 96 96 ALA H H 1 8.36 . . 1 . . . . . . . . 6014 1 504 . 1 1 96 96 ALA CA C 13 51.8 . . 1 . . . . . . . . 6014 1 505 . 1 1 96 96 ALA CB C 13 22.5 . . 1 . . . . . . . . 6014 1 506 . 1 1 96 96 ALA C C 13 173.98 . . 1 . . . . . . . . 6014 1 507 . 1 1 96 96 ALA HA H 1 4.97 . . 1 . . . . . . . . 6014 1 508 . 1 1 97 97 HIS N N 15 120.57 . . 1 . . . . . . . . 6014 1 509 . 1 1 97 97 HIS H H 1 9.33 . . 1 . . . . . . . . 6014 1 510 . 1 1 97 97 HIS CA C 13 51.49 . . 1 . . . . . . . . 6014 1 511 . 1 1 97 97 HIS CB C 13 34.95 . . 1 . . . . . . . . 6014 1 512 . 1 1 97 97 HIS C C 13 175.54 . . 1 . . . . . . . . 6014 1 513 . 1 1 97 97 HIS HA H 1 5.9 . . 1 . . . . . . . . 6014 1 514 . 1 1 98 98 PHE N N 15 121.68 . . 1 . . . . . . . . 6014 1 515 . 1 1 98 98 PHE H H 1 8.79 . . 1 . . . . . . . . 6014 1 516 . 1 1 98 98 PHE CA C 13 57.11 . . 1 . . . . . . . . 6014 1 517 . 1 1 98 98 PHE CB C 13 42.34 . . 1 . . . . . . . . 6014 1 518 . 1 1 98 98 PHE C C 13 173.02 . . 1 . . . . . . . . 6014 1 519 . 1 1 98 98 PHE HA H 1 4.49 . . 1 . . . . . . . . 6014 1 520 . 1 1 99 99 ASP N N 15 122.95 . . 1 . . . . . . . . 6014 1 521 . 1 1 99 99 ASP H H 1 8.28 . . 1 . . . . . . . . 6014 1 522 . 1 1 99 99 ASP CA C 13 55.16 . . 1 . . . . . . . . 6014 1 523 . 1 1 99 99 ASP CB C 13 41.24 . . 1 . . . . . . . . 6014 1 524 . 1 1 99 99 ASP C C 13 174.03 . . 1 . . . . . . . . 6014 1 525 . 1 1 99 99 ASP HA H 1 4.26 . . 1 . . . . . . . . 6014 1 526 . 1 1 100 100 GLU N N 15 132.34 . . 1 . . . . . . . . 6014 1 527 . 1 1 100 100 GLU H H 1 9.59 . . 1 . . . . . . . . 6014 1 528 . 1 1 100 100 GLU CA C 13 56.68 . . 1 . . . . . . . . 6014 1 529 . 1 1 100 100 GLU CB C 13 31.58 . . 1 . . . . . . . . 6014 1 530 . 1 1 100 100 GLU C C 13 181.43 . . 1 . . . . . . . . 6014 1 531 . 1 1 100 100 GLU HA H 1 4.24 . . 1 . . . . . . . . 6014 1 532 . 1 1 101 101 ASP N N 15 117.83 . . 1 . . . . . . . . 6014 1 533 . 1 1 101 101 ASP H H 1 8.94 . . 1 . . . . . . . . 6014 1 534 . 1 1 101 101 ASP CA C 13 56.78 . . 1 . . . . . . . . 6014 1 535 . 1 1 101 101 ASP CB C 13 40.46 . . 1 . . . . . . . . 6014 1 536 . 1 1 101 101 ASP C C 13 177.73 . . 1 . . . . . . . . 6014 1 537 . 1 1 101 101 ASP HA H 1 4.92 . . 1 . . . . . . . . 6014 1 538 . 1 1 102 102 GLU N N 15 116.33 . . 1 . . . . . . . . 6014 1 539 . 1 1 102 102 GLU H H 1 7.38 . . 1 . . . . . . . . 6014 1 540 . 1 1 102 102 GLU CA C 13 54.07 . . 1 . . . . . . . . 6014 1 541 . 1 1 102 102 GLU C C 13 178.57 . . 1 . . . . . . . . 6014 1 542 . 1 1 102 102 GLU HA H 1 4.53 . . 1 . . . . . . . . 6014 1 543 . 1 1 103 103 ARG N N 15 122.67 . . 1 . . . . . . . . 6014 1 544 . 1 1 103 103 ARG H H 1 7.88 . . 1 . . . . . . . . 6014 1 545 . 1 1 103 103 ARG CA C 13 54.33 . . 1 . . . . . . . . 6014 1 546 . 1 1 103 103 ARG CB C 13 30.08 . . 1 . . . . . . . . 6014 1 547 . 1 1 103 103 ARG C C 13 175.88 . . 1 . . . . . . . . 6014 1 548 . 1 1 103 103 ARG HA H 1 4.52 . . 1 . . . . . . . . 6014 1 549 . 1 1 104 104 TRP N N 15 129.45 . . 1 . . . . . . . . 6014 1 550 . 1 1 104 104 TRP H H 1 9.04 . . 1 . . . . . . . . 6014 1 551 . 1 1 104 104 TRP CA C 13 57.48 . . 1 . . . . . . . . 6014 1 552 . 1 1 104 104 TRP CB C 13 31.27 . . 1 . . . . . . . . 6014 1 553 . 1 1 104 104 TRP C C 13 174.54 . . 1 . . . . . . . . 6014 1 554 . 1 1 104 104 TRP HA H 1 5.18 . . 1 . . . . . . . . 6014 1 555 . 1 1 105 105 THR N N 15 112.51 . . 1 . . . . . . . . 6014 1 556 . 1 1 105 105 THR H H 1 9.1 . . 1 . . . . . . . . 6014 1 557 . 1 1 105 105 THR CA C 13 59.73 . . 1 . . . . . . . . 6014 1 558 . 1 1 105 105 THR CB C 13 71.89 . . 1 . . . . . . . . 6014 1 559 . 1 1 105 105 THR C C 13 177.56 . . 1 . . . . . . . . 6014 1 560 . 1 1 105 105 THR HA H 1 5.08 . . 1 . . . . . . . . 6014 1 561 . 1 1 106 106 ASP N N 15 121.47 . . 1 . . . . . . . . 6014 1 562 . 1 1 106 106 ASP H H 1 8.58 . . 1 . . . . . . . . 6014 1 563 . 1 1 106 106 ASP CA C 13 53.75 . . 1 . . . . . . . . 6014 1 564 . 1 1 106 106 ASP CB C 13 42.44 . . 1 . . . . . . . . 6014 1 565 . 1 1 106 106 ASP C C 13 172.41 . . 1 . . . . . . . . 6014 1 566 . 1 1 106 106 ASP HA H 1 5.02 . . 1 . . . . . . . . 6014 1 567 . 1 1 107 107 GLY N N 15 109.39 . . 1 . . . . . . . . 6014 1 568 . 1 1 107 107 GLY H H 1 8.68 . . 1 . . . . . . . . 6014 1 569 . 1 1 107 107 GLY CA C 13 45.83 . . 1 . . . . . . . . 6014 1 570 . 1 1 107 107 GLY C C 13 177.96 . . 1 . . . . . . . . 6014 1 571 . 1 1 107 107 GLY HA2 H 1 4.58 . . 1 . . . . . . . . 6014 1 572 . 1 1 108 108 SER N N 15 114.94 . . 1 . . . . . . . . 6014 1 573 . 1 1 108 108 SER H H 1 8.31 . . 1 . . . . . . . . 6014 1 574 . 1 1 108 108 SER CA C 13 59.08 . . 1 . . . . . . . . 6014 1 575 . 1 1 108 108 SER CB C 13 64.6 . . 1 . . . . . . . . 6014 1 576 . 1 1 108 108 SER C C 13 174.87 . . 1 . . . . . . . . 6014 1 577 . 1 1 108 108 SER HA H 1 4.86 . . 1 . . . . . . . . 6014 1 578 . 1 1 109 109 SER N N 15 122.92 . . 1 . . . . . . . . 6014 1 579 . 1 1 109 109 SER H H 1 8.04 . . 1 . . . . . . . . 6014 1 580 . 1 1 109 109 SER CA C 13 60.58 . . 1 . . . . . . . . 6014 1 581 . 1 1 109 109 SER CB C 13 65.36 . . 1 . . . . . . . . 6014 1 582 . 1 1 109 109 SER C C 13 173.86 . . 1 . . . . . . . . 6014 1 583 . 1 1 109 109 SER HA H 1 4.78 . . 1 . . . . . . . . 6014 1 584 . 1 1 110 110 LEU CA C 13 55.62 . . 1 . . . . . . . . 6014 1 585 . 1 1 110 110 LEU CB C 13 42.52 . . 1 . . . . . . . . 6014 1 586 . 1 1 110 110 LEU HA H 1 4.49 . . 1 . . . . . . . . 6014 1 587 . 1 1 111 111 GLY N N 15 108.69 . . 1 . . . . . . . . 6014 1 588 . 1 1 111 111 GLY H H 1 8.03 . . 1 . . . . . . . . 6014 1 589 . 1 1 111 111 GLY CA C 13 44.9 . . 1 . . . . . . . . 6014 1 590 . 1 1 111 111 GLY C C 13 177.56 . . 1 . . . . . . . . 6014 1 591 . 1 1 111 111 GLY HA2 H 1 4.1 . . 1 . . . . . . . . 6014 1 592 . 1 1 112 112 ILE N N 15 122.55 . . 1 . . . . . . . . 6014 1 593 . 1 1 112 112 ILE H H 1 9.04 . . 1 . . . . . . . . 6014 1 594 . 1 1 112 112 ILE CA C 13 58.67 . . 1 . . . . . . . . 6014 1 595 . 1 1 112 112 ILE CB C 13 35.91 . . 1 . . . . . . . . 6014 1 596 . 1 1 112 112 ILE C C 13 171.68 . . 1 . . . . . . . . 6014 1 597 . 1 1 112 112 ILE HA H 1 3.94 . . 1 . . . . . . . . 6014 1 598 . 1 1 113 113 ASN N N 15 126.47 . . 1 . . . . . . . . 6014 1 599 . 1 1 113 113 ASN H H 1 8.73 . . 1 . . . . . . . . 6014 1 600 . 1 1 113 113 ASN CA C 13 55.21 . . 1 . . . . . . . . 6014 1 601 . 1 1 113 113 ASN CB C 13 39.8 . . 1 . . . . . . . . 6014 1 602 . 1 1 113 113 ASN C C 13 176.39 . . 1 . . . . . . . . 6014 1 603 . 1 1 113 113 ASN HA H 1 4.61 . . 1 . . . . . . . . 6014 1 604 . 1 1 114 114 PHE N N 15 129.25 . . 1 . . . . . . . . 6014 1 605 . 1 1 114 114 PHE H H 1 9.51 . . 1 . . . . . . . . 6014 1 606 . 1 1 114 114 PHE CA C 13 59.65 . . 1 . . . . . . . . 6014 1 607 . 1 1 114 114 PHE CB C 13 35.82 . . 1 . . . . . . . . 6014 1 608 . 1 1 114 114 PHE C C 13 176.72 . . 1 . . . . . . . . 6014 1 609 . 1 1 114 114 PHE HA H 1 4.71 . . 1 . . . . . . . . 6014 1 610 . 1 1 115 115 LEU N N 15 118.53 . . 1 . . . . . . . . 6014 1 611 . 1 1 115 115 LEU H H 1 8.75 . . 1 . . . . . . . . 6014 1 612 . 1 1 115 115 LEU CA C 13 59.43 . . 1 . . . . . . . . 6014 1 613 . 1 1 115 115 LEU CB C 13 41.35 . . 1 . . . . . . . . 6014 1 614 . 1 1 115 115 LEU C C 13 176.77 . . 1 . . . . . . . . 6014 1 615 . 1 1 115 115 LEU HA H 1 3.97 . . 1 . . . . . . . . 6014 1 616 . 1 1 116 116 TYR N N 15 121.52 . . 1 . . . . . . . . 6014 1 617 . 1 1 116 116 TYR H H 1 8.13 . . 1 . . . . . . . . 6014 1 618 . 1 1 116 116 TYR CA C 13 60.31 . . 1 . . . . . . . . 6014 1 619 . 1 1 116 116 TYR CB C 13 38.51 . . 1 . . . . . . . . 6014 1 620 . 1 1 116 116 TYR C C 13 177.34 . . 1 . . . . . . . . 6014 1 621 . 1 1 116 116 TYR HA H 1 4.14 . . 1 . . . . . . . . 6014 1 622 . 1 1 117 117 ALA N N 15 118.3 . . 1 . . . . . . . . 6014 1 623 . 1 1 117 117 ALA H H 1 8.02 . . 1 . . . . . . . . 6014 1 624 . 1 1 117 117 ALA CA C 13 55.4 . . 1 . . . . . . . . 6014 1 625 . 1 1 117 117 ALA CB C 13 19.3 . . 1 . . . . . . . . 6014 1 626 . 1 1 117 117 ALA C C 13 179.13 . . 1 . . . . . . . . 6014 1 627 . 1 1 117 117 ALA HA H 1 4.25 . . 1 . . . . . . . . 6014 1 628 . 1 1 118 118 ALA N N 15 119.42 . . 1 . . . . . . . . 6014 1 629 . 1 1 118 118 ALA H H 1 9.62 . . 1 . . . . . . . . 6014 1 630 . 1 1 118 118 ALA CA C 13 55.89 . . 1 . . . . . . . . 6014 1 631 . 1 1 118 118 ALA CB C 13 17.17 . . 1 . . . . . . . . 6014 1 632 . 1 1 118 118 ALA C C 13 182.94 . . 1 . . . . . . . . 6014 1 633 . 1 1 118 118 ALA HA H 1 4.09 . . 1 . . . . . . . . 6014 1 634 . 1 1 119 119 THR N N 15 116.26 . . 1 . . . . . . . . 6014 1 635 . 1 1 119 119 THR H H 1 8.45 . . 1 . . . . . . . . 6014 1 636 . 1 1 119 119 THR CA C 13 69.4 . . 1 . . . . . . . . 6014 1 637 . 1 1 119 119 THR C C 13 174.61 . . 1 . . . . . . . . 6014 1 638 . 1 1 119 119 THR HA H 1 4.29 . . 1 . . . . . . . . 6014 1 639 . 1 1 120 120 HIS N N 15 121.51 . . 1 . . . . . . . . 6014 1 640 . 1 1 120 120 HIS H H 1 7.67 . . 1 . . . . . . . . 6014 1 641 . 1 1 120 120 HIS CA C 13 59.72 . . 1 . . . . . . . . 6014 1 642 . 1 1 120 120 HIS CB C 13 29.09 . . 1 . . . . . . . . 6014 1 643 . 1 1 120 120 HIS C C 13 178.68 . . 1 . . . . . . . . 6014 1 644 . 1 1 120 120 HIS HA H 1 4.76 . . 1 . . . . . . . . 6014 1 645 . 1 1 121 121 GLU N N 15 116.02 . . 1 . . . . . . . . 6014 1 646 . 1 1 121 121 GLU H H 1 9.24 . . 1 . . . . . . . . 6014 1 647 . 1 1 121 121 GLU CA C 13 59.4 . . 1 . . . . . . . . 6014 1 648 . 1 1 121 121 GLU CB C 13 29.34 . . 1 . . . . . . . . 6014 1 649 . 1 1 121 121 GLU C C 13 177.84 . . 1 . . . . . . . . 6014 1 650 . 1 1 121 121 GLU HA H 1 4.04 . . 1 . . . . . . . . 6014 1 651 . 1 1 122 122 LEU N N 15 116.57 . . 1 . . . . . . . . 6014 1 652 . 1 1 122 122 LEU H H 1 9.13 . . 1 . . . . . . . . 6014 1 653 . 1 1 122 122 LEU CA C 13 57 . . 1 . . . . . . . . 6014 1 654 . 1 1 122 122 LEU CB C 13 40.09 . . 1 . . . . . . . . 6014 1 655 . 1 1 122 122 LEU C C 13 179.92 . . 1 . . . . . . . . 6014 1 656 . 1 1 122 122 LEU HA H 1 4.32 . . 1 . . . . . . . . 6014 1 657 . 1 1 123 123 GLY N N 15 107.48 . . 1 . . . . . . . . 6014 1 658 . 1 1 123 123 GLY H H 1 7.65 . . 1 . . . . . . . . 6014 1 659 . 1 1 123 123 GLY CA C 13 48.26 . . 1 . . . . . . . . 6014 1 660 . 1 1 123 123 GLY C C 13 179.41 . . 1 . . . . . . . . 6014 1 661 . 1 1 123 123 GLY HA2 H 1 3.77 . . 1 . . . . . . . . 6014 1 662 . 1 1 124 124 HIS N N 15 122.98 . . 1 . . . . . . . . 6014 1 663 . 1 1 124 124 HIS H H 1 7.42 . . 1 . . . . . . . . 6014 1 664 . 1 1 124 124 HIS CA C 13 58.84 . . 1 . . . . . . . . 6014 1 665 . 1 1 124 124 HIS CB C 13 28.8 . . 1 . . . . . . . . 6014 1 666 . 1 1 124 124 HIS C C 13 180.53 . . 1 . . . . . . . . 6014 1 667 . 1 1 124 124 HIS HA H 1 4.29 . . 1 . . . . . . . . 6014 1 668 . 1 1 125 125 SER N N 15 119.18 . . 1 . . . . . . . . 6014 1 669 . 1 1 125 125 SER H H 1 8.61 . . 1 . . . . . . . . 6014 1 670 . 1 1 125 125 SER CA C 13 63.39 . . 1 . . . . . . . . 6014 1 671 . 1 1 125 125 SER C C 13 177.54 . . 1 . . . . . . . . 6014 1 672 . 1 1 125 125 SER HA H 1 4.44 . . 1 . . . . . . . . 6014 1 673 . 1 1 126 126 LEU N N 15 114.88 . . 1 . . . . . . . . 6014 1 674 . 1 1 126 126 LEU H H 1 7.31 . . 1 . . . . . . . . 6014 1 675 . 1 1 126 126 LEU CA C 13 55.43 . . 1 . . . . . . . . 6014 1 676 . 1 1 126 126 LEU CB C 13 43.47 . . 1 . . . . . . . . 6014 1 677 . 1 1 126 126 LEU C C 13 175.26 . . 1 . . . . . . . . 6014 1 678 . 1 1 126 126 LEU HA H 1 4.01 . . 1 . . . . . . . . 6014 1 679 . 1 1 127 127 GLY N N 15 107.65 . . 1 . . . . . . . . 6014 1 680 . 1 1 127 127 GLY H H 1 8.33 . . 1 . . . . . . . . 6014 1 681 . 1 1 127 127 GLY CA C 13 44.82 . . 1 . . . . . . . . 6014 1 682 . 1 1 127 127 GLY C C 13 174.77 . . 1 . . . . . . . . 6014 1 683 . 1 1 127 127 GLY HA2 H 1 4.76 . . 1 . . . . . . . . 6014 1 684 . 1 1 128 128 MET N N 15 118.94 . . 1 . . . . . . . . 6014 1 685 . 1 1 128 128 MET H H 1 8.36 . . 1 . . . . . . . . 6014 1 686 . 1 1 128 128 MET CA C 13 54.98 . . 1 . . . . . . . . 6014 1 687 . 1 1 128 128 MET CB C 13 32.6 . . 1 . . . . . . . . 6014 1 688 . 1 1 128 128 MET C C 13 174.54 . . 1 . . . . . . . . 6014 1 689 . 1 1 128 128 MET HA H 1 4.64 . . 1 . . . . . . . . 6014 1 690 . 1 1 129 129 GLY N N 15 110.98 . . 1 . . . . . . . . 6014 1 691 . 1 1 129 129 GLY H H 1 8.64 . . 1 . . . . . . . . 6014 1 692 . 1 1 129 129 GLY CA C 13 43.3 . . 1 . . . . . . . . 6014 1 693 . 1 1 129 129 GLY C C 13 179.08 . . 1 . . . . . . . . 6014 1 694 . 1 1 129 129 GLY HA2 H 1 4.54 . . 1 . . . . . . . . 6014 1 695 . 1 1 130 130 HIS N N 15 116.22 . . 1 . . . . . . . . 6014 1 696 . 1 1 130 130 HIS H H 1 8.51 . . 1 . . . . . . . . 6014 1 697 . 1 1 130 130 HIS CA C 13 55.68 . . 1 . . . . . . . . 6014 1 698 . 1 1 130 130 HIS CB C 13 29.82 . . 1 . . . . . . . . 6014 1 699 . 1 1 130 130 HIS C C 13 174.09 . . 1 . . . . . . . . 6014 1 700 . 1 1 130 130 HIS HA H 1 5.2 . . 1 . . . . . . . . 6014 1 701 . 1 1 131 131 SER N N 15 114.89 . . 1 . . . . . . . . 6014 1 702 . 1 1 131 131 SER H H 1 7.01 . . 1 . . . . . . . . 6014 1 703 . 1 1 131 131 SER CA C 13 55.88 . . 1 . . . . . . . . 6014 1 704 . 1 1 131 131 SER CB C 13 65.81 . . 1 . . . . . . . . 6014 1 705 . 1 1 131 131 SER C C 13 175.66 . . 1 . . . . . . . . 6014 1 706 . 1 1 131 131 SER HA H 1 4.3 . . 1 . . . . . . . . 6014 1 707 . 1 1 132 132 SER N N 15 119.71 . . 1 . . . . . . . . 6014 1 708 . 1 1 132 132 SER H H 1 8.85 . . 1 . . . . . . . . 6014 1 709 . 1 1 132 132 SER CA C 13 59.13 . . 1 . . . . . . . . 6014 1 710 . 1 1 132 132 SER CB C 13 64.27 . . 1 . . . . . . . . 6014 1 711 . 1 1 132 132 SER C C 13 176.11 . . 1 . . . . . . . . 6014 1 712 . 1 1 132 132 SER HA H 1 4.6 . . 1 . . . . . . . . 6014 1 713 . 1 1 133 133 ASP N N 15 126.5 . . 1 . . . . . . . . 6014 1 714 . 1 1 133 133 ASP H H 1 9.03 . . 1 . . . . . . . . 6014 1 715 . 1 1 133 133 ASP CA C 13 51.6 . . 1 . . . . . . . . 6014 1 716 . 1 1 133 133 ASP CB C 13 42.55 . . 1 . . . . . . . . 6014 1 717 . 1 1 133 133 ASP C C 13 173.3 . . 1 . . . . . . . . 6014 1 718 . 1 1 133 133 ASP HA H 1 4.99 . . 1 . . . . . . . . 6014 1 719 . 1 1 134 134 PRO CA C 13 62.88 . . 1 . . . . . . . . 6014 1 720 . 1 1 134 134 PRO CB C 13 32.1 . . 1 . . . . . . . . 6014 1 721 . 1 1 135 135 ASN N N 15 114.86 . . 1 . . . . . . . . 6014 1 722 . 1 1 135 135 ASN H H 1 8.42 . . 1 . . . . . . . . 6014 1 723 . 1 1 135 135 ASN CA C 13 53.87 . . 1 . . . . . . . . 6014 1 724 . 1 1 135 135 ASN CB C 13 39.88 . . 1 . . . . . . . . 6014 1 725 . 1 1 135 135 ASN C C 13 178.74 . . 1 . . . . . . . . 6014 1 726 . 1 1 135 135 ASN HA H 1 4.03 . . 1 . . . . . . . . 6014 1 727 . 1 1 136 136 ALA N N 15 124.24 . . 1 . . . . . . . . 6014 1 728 . 1 1 136 136 ALA H H 1 8.28 . . 1 . . . . . . . . 6014 1 729 . 1 1 136 136 ALA CA C 13 52.58 . . 1 . . . . . . . . 6014 1 730 . 1 1 136 136 ALA CB C 13 20.43 . . 1 . . . . . . . . 6014 1 731 . 1 1 136 136 ALA C C 13 175.54 . . 1 . . . . . . . . 6014 1 732 . 1 1 136 136 ALA HA H 1 4.7 . . 1 . . . . . . . . 6014 1 733 . 1 1 137 137 VAL N N 15 123.39 . . 1 . . . . . . . . 6014 1 734 . 1 1 137 137 VAL H H 1 7.99 . . 1 . . . . . . . . 6014 1 735 . 1 1 137 137 VAL CA C 13 63.66 . . 1 . . . . . . . . 6014 1 736 . 1 1 137 137 VAL CB C 13 33.25 . . 1 . . . . . . . . 6014 1 737 . 1 1 137 137 VAL C C 13 178.07 . . 1 . . . . . . . . 6014 1 738 . 1 1 137 137 VAL HA H 1 4.03 . . 1 . . . . . . . . 6014 1 739 . 1 1 138 138 MET N N 15 113.22 . . 1 . . . . . . . . 6014 1 740 . 1 1 138 138 MET H H 1 7.95 . . 1 . . . . . . . . 6014 1 741 . 1 1 138 138 MET CA C 13 53.8 . . 1 . . . . . . . . 6014 1 742 . 1 1 138 138 MET CB C 13 28.2 . . 1 . . . . . . . . 6014 1 743 . 1 1 138 138 MET C C 13 170.16 . . 1 . . . . . . . . 6014 1 744 . 1 1 138 138 MET HA H 1 4.64 . . 1 . . . . . . . . 6014 1 745 . 1 1 139 139 TYR N N 15 129.04 . . 1 . . . . . . . . 6014 1 746 . 1 1 139 139 TYR H H 1 8.14 . . 1 . . . . . . . . 6014 1 747 . 1 1 139 139 TYR CA C 13 57.5 . . 1 . . . . . . . . 6014 1 748 . 1 1 139 139 TYR CB C 13 39.76 . . 1 . . . . . . . . 6014 1 749 . 1 1 139 139 TYR C C 13 178.62 . . 1 . . . . . . . . 6014 1 750 . 1 1 139 139 TYR HA H 1 4.24 . . 1 . . . . . . . . 6014 1 751 . 1 1 140 140 PRO CA C 13 64.03 . . 1 . . . . . . . . 6014 1 752 . 1 1 140 140 PRO CB C 13 28.02 . . 1 . . . . . . . . 6014 1 753 . 1 1 141 141 THR N N 15 115.2 . . 1 . . . . . . . . 6014 1 754 . 1 1 141 141 THR H H 1 7.46 . . 1 . . . . . . . . 6014 1 755 . 1 1 141 141 THR CA C 13 62.21 . . 1 . . . . . . . . 6014 1 756 . 1 1 141 141 THR CB C 13 71.56 . . 1 . . . . . . . . 6014 1 757 . 1 1 141 141 THR C C 13 174.82 . . 1 . . . . . . . . 6014 1 758 . 1 1 141 141 THR HA H 1 4.36 . . 1 . . . . . . . . 6014 1 759 . 1 1 142 142 TYR N N 15 126.88 . . 1 . . . . . . . . 6014 1 760 . 1 1 142 142 TYR H H 1 9.19 . . 1 . . . . . . . . 6014 1 761 . 1 1 142 142 TYR CA C 13 59.51 . . 1 . . . . . . . . 6014 1 762 . 1 1 142 142 TYR CB C 13 39.45 . . 1 . . . . . . . . 6014 1 763 . 1 1 142 142 TYR C C 13 173.08 . . 1 . . . . . . . . 6014 1 764 . 1 1 142 142 TYR HA H 1 4.61 . . 1 . . . . . . . . 6014 1 765 . 1 1 143 143 GLY N N 15 116.89 . . 1 . . . . . . . . 6014 1 766 . 1 1 143 143 GLY H H 1 8.12 . . 1 . . . . . . . . 6014 1 767 . 1 1 143 143 GLY CA C 13 45.3 . . 1 . . . . . . . . 6014 1 768 . 1 1 143 143 GLY C C 13 175.77 . . 1 . . . . . . . . 6014 1 769 . 1 1 143 143 GLY HA2 H 1 4.56 . . 1 . . . . . . . . 6014 1 770 . 1 1 144 144 ASN N N 15 123.11 . . 1 . . . . . . . . 6014 1 771 . 1 1 144 144 ASN H H 1 7.79 . . 1 . . . . . . . . 6014 1 772 . 1 1 144 144 ASN CA C 13 54.81 . . 1 . . . . . . . . 6014 1 773 . 1 1 144 144 ASN CB C 13 41.55 . . 1 . . . . . . . . 6014 1 774 . 1 1 144 144 ASN C C 13 176.89 . . 1 . . . . . . . . 6014 1 775 . 1 1 144 144 ASN HA H 1 4.45 . . 1 . . . . . . . . 6014 1 776 . 1 1 145 145 GLY N N 15 114.91 . . 1 . . . . . . . . 6014 1 777 . 1 1 145 145 GLY H H 1 8.15 . . 1 . . . . . . . . 6014 1 778 . 1 1 145 145 GLY CA C 13 45.32 . . 1 . . . . . . . . 6014 1 779 . 1 1 145 145 GLY C C 13 177.01 . . 1 . . . . . . . . 6014 1 780 . 1 1 145 145 GLY HA2 H 1 4.03 . . 1 . . . . . . . . 6014 1 781 . 1 1 146 146 ASP N N 15 126.22 . . 1 . . . . . . . . 6014 1 782 . 1 1 146 146 ASP H H 1 8.05 . . 1 . . . . . . . . 6014 1 783 . 1 1 146 146 ASP CA C 13 56.28 . . 1 . . . . . . . . 6014 1 784 . 1 1 146 146 ASP CB C 13 42.87 . . 1 . . . . . . . . 6014 1 785 . 1 1 146 146 ASP C C 13 172.57 . . 1 . . . . . . . . 6014 1 786 . 1 1 146 146 ASP HA H 1 4.51 . . 1 . . . . . . . . 6014 1 787 . 1 1 147 147 PRO CA C 13 64.43 . . 1 . . . . . . . . 6014 1 788 . 1 1 147 147 PRO CB C 13 32.27 . . 1 . . . . . . . . 6014 1 789 . 1 1 148 148 GLN N N 15 116.16 . . 1 . . . . . . . . 6014 1 790 . 1 1 148 148 GLN H H 1 8.38 . . 1 . . . . . . . . 6014 1 791 . 1 1 148 148 GLN CA C 13 57.86 . . 1 . . . . . . . . 6014 1 792 . 1 1 148 148 GLN CB C 13 29.97 . . 1 . . . . . . . . 6014 1 793 . 1 1 148 148 GLN C C 13 179.31 . . 1 . . . . . . . . 6014 1 794 . 1 1 148 148 GLN HA H 1 4.34 . . 1 . . . . . . . . 6014 1 795 . 1 1 149 149 ASN N N 15 117.6 . . 1 . . . . . . . . 6014 1 796 . 1 1 149 149 ASN H H 1 7.99 . . 1 . . . . . . . . 6014 1 797 . 1 1 149 149 ASN CA C 13 53.11 . . 1 . . . . . . . . 6014 1 798 . 1 1 149 149 ASN CB C 13 39.73 . . 1 . . . . . . . . 6014 1 799 . 1 1 149 149 ASN C C 13 177.9 . . 1 . . . . . . . . 6014 1 800 . 1 1 149 149 ASN HA H 1 4.92 . . 1 . . . . . . . . 6014 1 801 . 1 1 150 150 PHE N N 15 120.87 . . 1 . . . . . . . . 6014 1 802 . 1 1 150 150 PHE H H 1 7.66 . . 1 . . . . . . . . 6014 1 803 . 1 1 150 150 PHE CA C 13 58.21 . . 1 . . . . . . . . 6014 1 804 . 1 1 150 150 PHE CB C 13 40.28 . . 1 . . . . . . . . 6014 1 805 . 1 1 150 150 PHE C C 13 173.4 . . 1 . . . . . . . . 6014 1 806 . 1 1 150 150 PHE HA H 1 4.29 . . 1 . . . . . . . . 6014 1 807 . 1 1 151 151 LYS N N 15 120 . . 1 . . . . . . . . 6014 1 808 . 1 1 151 151 LYS H H 1 7.96 . . 1 . . . . . . . . 6014 1 809 . 1 1 151 151 LYS CA C 13 54.82 . . 1 . . . . . . . . 6014 1 810 . 1 1 151 151 LYS CB C 13 35.59 . . 1 . . . . . . . . 6014 1 811 . 1 1 151 151 LYS C C 13 172.63 . . 1 . . . . . . . . 6014 1 812 . 1 1 151 151 LYS HA H 1 4.86 . . 1 . . . . . . . . 6014 1 813 . 1 1 152 152 LEU N N 15 118.03 . . 1 . . . . . . . . 6014 1 814 . 1 1 152 152 LEU H H 1 8.11 . . 1 . . . . . . . . 6014 1 815 . 1 1 152 152 LEU CA C 13 56.01 . . 1 . . . . . . . . 6014 1 816 . 1 1 152 152 LEU CB C 13 42.18 . . 1 . . . . . . . . 6014 1 817 . 1 1 152 152 LEU C C 13 175.43 . . 1 . . . . . . . . 6014 1 818 . 1 1 152 152 LEU HA H 1 4.51 . . 1 . . . . . . . . 6014 1 819 . 1 1 153 153 SER CA C 13 61.78 . . 1 . . . . . . . . 6014 1 820 . 1 1 153 153 SER HA H 1 3.87 . . 1 . . . . . . . . 6014 1 821 . 1 1 154 154 GLN N N 15 122.54 . . 1 . . . . . . . . 6014 1 822 . 1 1 154 154 GLN H H 1 8.36 . . 1 . . . . . . . . 6014 1 823 . 1 1 154 154 GLN CA C 13 58.53 . . 1 . . . . . . . . 6014 1 824 . 1 1 154 154 GLN CB C 13 28.2 . . 1 . . . . . . . . 6014 1 825 . 1 1 154 154 GLN C C 13 176.34 . . 1 . . . . . . . . 6014 1 826 . 1 1 154 154 GLN HA H 1 4.16 . . 1 . . . . . . . . 6014 1 827 . 1 1 155 155 ASP CA C 13 58.6 . . 1 . . . . . . . . 6014 1 828 . 1 1 155 155 ASP CB C 13 44.3 . . 1 . . . . . . . . 6014 1 829 . 1 1 155 155 ASP HA H 1 4.47 . . 1 . . . . . . . . 6014 1 830 . 1 1 156 156 ASP N N 15 118.41 . . 1 . . . . . . . . 6014 1 831 . 1 1 156 156 ASP H H 1 7.45 . . 1 . . . . . . . . 6014 1 832 . 1 1 156 156 ASP CA C 13 57.98 . . 1 . . . . . . . . 6014 1 833 . 1 1 156 156 ASP CB C 13 44.32 . . 1 . . . . . . . . 6014 1 834 . 1 1 156 156 ASP C C 13 180.49 . . 1 . . . . . . . . 6014 1 835 . 1 1 156 156 ASP HA H 1 4.45 . . 1 . . . . . . . . 6014 1 836 . 1 1 157 157 ILE N N 15 120.08 . . 1 . . . . . . . . 6014 1 837 . 1 1 157 157 ILE H H 1 8.24 . . 1 . . . . . . . . 6014 1 838 . 1 1 157 157 ILE CA C 13 66.02 . . 1 . . . . . . . . 6014 1 839 . 1 1 157 157 ILE CB C 13 39.34 . . 1 . . . . . . . . 6014 1 840 . 1 1 157 157 ILE C C 13 179.75 . . 1 . . . . . . . . 6014 1 841 . 1 1 157 157 ILE HA H 1 3.77 . . 1 . . . . . . . . 6014 1 842 . 1 1 158 158 LYS N N 15 118.41 . . 1 . . . . . . . . 6014 1 843 . 1 1 158 158 LYS H H 1 8.74 . . 1 . . . . . . . . 6014 1 844 . 1 1 158 158 LYS CA C 13 59.8 . . 1 . . . . . . . . 6014 1 845 . 1 1 158 158 LYS CB C 13 32.8 . . 1 . . . . . . . . 6014 1 846 . 1 1 158 158 LYS C C 13 179.69 . . 1 . . . . . . . . 6014 1 847 . 1 1 158 158 LYS HA H 1 4.16 . . 1 . . . . . . . . 6014 1 848 . 1 1 159 159 GLY N N 15 105.92 . . 1 . . . . . . . . 6014 1 849 . 1 1 159 159 GLY H H 1 8.18 . . 1 . . . . . . . . 6014 1 850 . 1 1 159 159 GLY CA C 13 48.28 . . 1 . . . . . . . . 6014 1 851 . 1 1 159 159 GLY C C 13 175.37 . . 1 . . . . . . . . 6014 1 852 . 1 1 159 159 GLY HA2 H 1 3.14 . . 1 . . . . . . . . 6014 1 853 . 1 1 160 160 ILE N N 15 124.65 . . 1 . . . . . . . . 6014 1 854 . 1 1 160 160 ILE H H 1 8.66 . . 1 . . . . . . . . 6014 1 855 . 1 1 160 160 ILE CA C 13 61.99 . . 1 . . . . . . . . 6014 1 856 . 1 1 160 160 ILE CB C 13 38.3 . . 1 . . . . . . . . 6014 1 857 . 1 1 160 160 ILE C C 13 177.51 . . 1 . . . . . . . . 6014 1 858 . 1 1 160 160 ILE HA H 1 4.76 . . 1 . . . . . . . . 6014 1 859 . 1 1 161 161 GLN N N 15 122.48 . . 1 . . . . . . . . 6014 1 860 . 1 1 161 161 GLN H H 1 8.36 . . 1 . . . . . . . . 6014 1 861 . 1 1 161 161 GLN CA C 13 49.97 . . 1 . . . . . . . . 6014 1 862 . 1 1 161 161 GLN CB C 13 28.18 . . 1 . . . . . . . . 6014 1 863 . 1 1 161 161 GLN C C 13 180.57 . . 1 . . . . . . . . 6014 1 864 . 1 1 161 161 GLN HA H 1 4.5 . . 1 . . . . . . . . 6014 1 865 . 1 1 162 162 LYS N N 15 123 . . 1 . . . . . . . . 6014 1 866 . 1 1 162 162 LYS H H 1 8.15 . . 1 . . . . . . . . 6014 1 867 . 1 1 162 162 LYS CA C 13 59.78 . . 1 . . . . . . . . 6014 1 868 . 1 1 162 162 LYS CB C 13 32.77 . . 1 . . . . . . . . 6014 1 869 . 1 1 162 162 LYS C C 13 177.69 . . 1 . . . . . . . . 6014 1 870 . 1 1 162 162 LYS HA H 1 4.15 . . 1 . . . . . . . . 6014 1 871 . 1 1 163 163 LEU N N 15 116.19 . . 1 . . . . . . . . 6014 1 872 . 1 1 163 163 LEU H H 1 7 . . 1 . . . . . . . . 6014 1 873 . 1 1 163 163 LEU CA C 13 57.83 . . 1 . . . . . . . . 6014 1 874 . 1 1 163 163 LEU CB C 13 44.66 . . 1 . . . . . . . . 6014 1 875 . 1 1 163 163 LEU C C 13 180.48 . . 1 . . . . . . . . 6014 1 876 . 1 1 163 163 LEU HA H 1 4.1 . . 1 . . . . . . . . 6014 1 877 . 1 1 164 164 TYR N N 15 111.71 . . 1 . . . . . . . . 6014 1 878 . 1 1 164 164 TYR H H 1 7.61 . . 1 . . . . . . . . 6014 1 879 . 1 1 164 164 TYR CA C 13 60.18 . . 1 . . . . . . . . 6014 1 880 . 1 1 164 164 TYR CB C 13 42.08 . . 1 . . . . . . . . 6014 1 881 . 1 1 164 164 TYR C C 13 178.91 . . 1 . . . . . . . . 6014 1 882 . 1 1 164 164 TYR HA H 1 4.76 . . 1 . . . . . . . . 6014 1 883 . 1 1 165 165 GLY N N 15 110.34 . . 1 . . . . . . . . 6014 1 884 . 1 1 165 165 GLY H H 1 8.56 . . 1 . . . . . . . . 6014 1 885 . 1 1 165 165 GLY CA C 13 44.47 . . 1 . . . . . . . . 6014 1 886 . 1 1 165 165 GLY C C 13 177.34 . . 1 . . . . . . . . 6014 1 887 . 1 1 165 165 GLY HA2 H 1 4.48 . . 1 . . . . . . . . 6014 1 888 . 1 1 166 166 LYS N N 15 113.64 . . 1 . . . . . . . . 6014 1 889 . 1 1 166 166 LYS H H 1 7.97 . . 1 . . . . . . . . 6014 1 890 . 1 1 166 166 LYS CA C 13 55.79 . . 1 . . . . . . . . 6014 1 891 . 1 1 166 166 LYS CB C 13 35.18 . . 1 . . . . . . . . 6014 1 892 . 1 1 166 166 LYS C C 13 177.04 . . 1 . . . . . . . . 6014 1 893 . 1 1 166 166 LYS HA H 1 4.94 . . 1 . . . . . . . . 6014 1 894 . 1 1 167 167 ARG N N 15 123.24 . . 1 . . . . . . . . 6014 1 895 . 1 1 167 167 ARG H H 1 7.86 . . 1 . . . . . . . . 6014 1 896 . 1 1 167 167 ARG CA C 13 57.87 . . 1 . . . . . . . . 6014 1 897 . 1 1 167 167 ARG CB C 13 31.25 . . 1 . . . . . . . . 6014 1 898 . 1 1 167 167 ARG C C 13 179.41 . . 1 . . . . . . . . 6014 1 899 . 1 1 167 167 ARG HA H 1 4.52 . . 1 . . . . . . . . 6014 1 900 . 1 1 169 169 ASN CA C 13 53.53 . . 1 . . . . . . . . 6014 1 901 . 1 1 169 169 ASN CB C 13 39.3 . . 1 . . . . . . . . 6014 1 902 . 1 1 170 170 SER N N 15 118.87 . . 1 . . . . . . . . 6014 1 903 . 1 1 170 170 SER H H 1 7.8 . . 1 . . . . . . . . 6014 1 904 . 1 1 170 170 SER CA C 13 63.66 . . 1 . . . . . . . . 6014 1 905 . 1 1 170 170 SER CB C 13 71.29 . . 1 . . . . . . . . 6014 1 906 . 1 1 170 170 SER C C 13 175.07 . . 1 . . . . . . . . 6014 1 907 . 1 1 171 171 ARG CA C 13 56.89 . . 1 . . . . . . . . 6014 1 908 . 1 1 171 171 ARG CB C 13 30.38 . . 1 . . . . . . . . 6014 1 909 . 1 1 172 172 LYS N N 15 127.06 . . 1 . . . . . . . . 6014 1 910 . 1 1 172 172 LYS H H 1 7.92 . . 1 . . . . . . . . 6014 1 911 . 1 1 172 172 LYS CA C 13 57.85 . . 1 . . . . . . . . 6014 1 912 . 1 1 172 172 LYS CB C 13 32.11 . . 1 . . . . . . . . 6014 1 913 . 1 1 172 172 LYS C C 13 176.39 . . 1 . . . . . . . . 6014 1 914 . 1 1 172 172 LYS HA H 1 4.43 . . 1 . . . . . . . . 6014 1 915 . 1 1 173 173 LYS N N 15 128.2 . . 1 . . . . . . . . 6014 1 916 . 1 1 173 173 LYS H H 1 8 . . 1 . . . . . . . . 6014 1 917 . 1 1 173 173 LYS CA C 13 58.45 . . 1 . . . . . . . . 6014 1 918 . 1 1 173 173 LYS CB C 13 34.33 . . 1 . . . . . . . . 6014 1 919 . 1 1 173 173 LYS C C 13 176.46 . . 1 . . . . . . . . 6014 1 stop_ save_