data_19305 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19305 _Entry.Title ; NMR structure of an inhibitor bound dengue NS3 protease ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-06-18 _Entry.Accession_date 2013-06-18 _Entry.Last_release_date 2014-07-07 _Entry.Original_release_date 2014-07-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Dengue NS3: One of two observed ligand binding modes' _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 Al Gibbs . . . 19305 2 Brett Tounge . . . 19305 3 Ruth Steele . . . 19305 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19305 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'covalent ligand' . 19305 'NS2B cofactor' . 19305 'NS3 protease' . 19305 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19305 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 712 19305 '15N chemical shifts' 217 19305 '1H chemical shifts' 537 19305 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 . . 2014-07-07 2013-06-18 original author . 19305 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19306 'an inhibitor bound dengue NS3 protease' 19305 PDB 2m9q 'an inhibitor bound dengue NS3 protease' 19305 PDB 2m9p 'BMRB Entry Tracking System' 19305 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19305 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMR structure of an inhibitor bound dengue NS3 protease provides new insights into the NS2B NS3 ligand interactions' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Al Gibbs . . . 19305 1 2 Brett Tounge . . . 19305 1 3 Ruth Steele . . . 19305 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19305 _Assembly.ID 1 _Assembly.Name 'an inhibitor bound dengue NS3 protease' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'dengue NS3 protease' 1 $entity_1 A . yes native no no . . . 19305 1 2 ketobenzene 2 $ketobenzene B . yes native no no . . . 19305 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19305 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSAADLELERAADVKWEDQA EISGSSPILSITISEDGSMS IKNEEEEQTLGGGGSGGGGE FAGVLWDVPSPPPVGKAELE DGAYRIKQKGILGYSQIGAG VYKEGTFHTMWHVTRGAVLM HKGKRIEPSWADVKKDLISY GGGWKLEGEWKEGEEVQVLA LEPGKNPRAVQTKPGLFKTN AGTIGAVSLDFSPGTSGSPI IDKKGKVVGLYGNGVVTRSG AYVSAIAQTEKSIEDNPEIE ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 240 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 25785.062 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18266 . entity . . . . . 98.75 247 97.47 98.73 1.32e-159 . . . . 19305 1 2 no BMRB 19080 . NS3pro . . . . . 69.17 186 100.00 100.00 1.38e-112 . . . . 19305 1 3 no BMRB 19306 . entity_1 . . . . . 100.00 244 100.00 100.00 2.00e-167 . . . . 19305 1 4 no PDB 2FOM . "Dengue Virus Ns2bNS3 PROTEASE" . . . . . 74.58 185 98.32 98.88 1.78e-121 . . . . 19305 1 5 no PDB 2M9P . "Nmr Structure Of An Inhibitor Bound Dengue Ns3 Protease" . . . . . 100.00 240 100.00 100.00 2.21e-167 . . . . 19305 1 6 no PDB 2M9Q . "Nmr Structure Of An Inhibitor Bound Dengue Ns3 Protease" . . . . . 100.00 240 100.00 100.00 2.21e-167 . . . . 19305 1 7 no PDB 4M9K . "Ns2b-ns3 Protease From Dengue Virus At Ph 5.5" . . . . . 98.75 247 97.05 98.31 9.44e-159 . . . . 19305 1 8 no PDB 4M9M . "Ns2b-ns3 Protease From Dengue Virus At Ph 8.5" . . . . . 98.75 247 97.05 98.31 9.44e-159 . . . . 19305 1 9 no EMBL CAA40704 . "non-structural protein 3, partial [Dengue virus 2]" . . . . . 74.58 618 98.32 99.44 7.14e-118 . . . . 19305 1 10 no GB AIC36825 . "nonstructural protein NS3, partial [Dengue virus 2]" . . . . . 74.58 618 97.77 98.88 3.30e-117 . . . . 19305 1 11 no GB AIE47697 . "non-structural protein 3, partial [Dengue virus 2]" . . . . . 74.58 618 97.77 98.88 3.30e-117 . . . . 19305 1 12 no GB AIE47698 . "non-structural protein 3, partial [Dengue virus 2]" . . . . . 74.58 618 97.77 98.88 2.63e-117 . . . . 19305 1 13 no GB AIE47699 . "non-structural protein 3, partial [Dengue virus 2]" . . . . . 74.58 618 97.77 98.88 3.30e-117 . . . . 19305 1 14 no GB AIE47700 . "non-structural protein 3, partial [Dengue virus 2]" . . . . . 74.58 618 97.77 98.88 2.63e-117 . . . . 19305 1 15 no REF NP_739587 . "Nonstructural protein NS3 [Dengue virus 2]" . . . . . 74.58 618 99.44 100.00 2.43e-118 . . . . 19305 1 16 no SP P27914 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Envelope protein E; Contains: RecName: Full=Non-structural protein 1;" . . . . . 74.58 1683 98.32 99.44 2.44e-112 . . . . 19305 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 1 GLY . 19305 1 2 2 SER . 19305 1 3 3 ALA . 19305 1 4 4 ALA . 19305 1 5 5 ASP . 19305 1 6 6 LEU . 19305 1 7 7 GLU . 19305 1 8 8 LEU . 19305 1 9 9 GLU . 19305 1 10 10 ARG . 19305 1 11 11 ALA . 19305 1 12 12 ALA . 19305 1 13 13 ASP . 19305 1 14 14 VAL . 19305 1 15 15 LYS . 19305 1 16 16 TRP . 19305 1 17 17 GLU . 19305 1 18 18 ASP . 19305 1 19 19 GLN . 19305 1 20 20 ALA . 19305 1 21 21 GLU . 19305 1 22 22 ILE . 19305 1 23 23 SER . 19305 1 24 24 GLY . 19305 1 25 25 SER . 19305 1 26 26 SER . 19305 1 27 27 PRO . 19305 1 28 28 ILE . 19305 1 29 29 LEU . 19305 1 30 30 SER . 19305 1 31 31 ILE . 19305 1 32 32 THR . 19305 1 33 33 ILE . 19305 1 34 34 SER . 19305 1 35 35 GLU . 19305 1 36 36 ASP . 19305 1 37 37 GLY . 19305 1 38 38 SER . 19305 1 39 39 MET . 19305 1 40 40 SER . 19305 1 41 41 ILE . 19305 1 42 42 LYS . 19305 1 43 43 ASN . 19305 1 44 44 GLU . 19305 1 45 45 GLU . 19305 1 46 46 GLU . 19305 1 47 47 GLU . 19305 1 48 48 GLN . 19305 1 49 49 THR . 19305 1 50 50 LEU . 19305 1 51 51 GLY . 19305 1 52 52 GLY . 19305 1 53 53 GLY . 19305 1 54 54 GLY . 19305 1 55 55 SER . 19305 1 56 56 GLY . 19305 1 57 57 GLY . 19305 1 58 58 GLY . 19305 1 59 59 GLY . 19305 1 60 60 GLU . 19305 1 61 61 PHE . 19305 1 62 62 ALA . 19305 1 63 63 GLY . 19305 1 64 64 VAL . 19305 1 65 65 LEU . 19305 1 66 66 TRP . 19305 1 67 67 ASP . 19305 1 68 68 VAL . 19305 1 69 69 PRO . 19305 1 70 70 SER . 19305 1 71 71 PRO . 19305 1 72 72 PRO . 19305 1 73 73 PRO . 19305 1 74 74 VAL . 19305 1 75 75 GLY . 19305 1 76 76 LYS . 19305 1 77 77 ALA . 19305 1 78 78 GLU . 19305 1 79 79 LEU . 19305 1 80 80 GLU . 19305 1 81 81 ASP . 19305 1 82 82 GLY . 19305 1 83 83 ALA . 19305 1 84 84 TYR . 19305 1 85 85 ARG . 19305 1 86 86 ILE . 19305 1 87 87 LYS . 19305 1 88 88 GLN . 19305 1 89 89 LYS . 19305 1 90 90 GLY . 19305 1 91 91 ILE . 19305 1 92 92 LEU . 19305 1 93 93 GLY . 19305 1 94 94 TYR . 19305 1 95 95 SER . 19305 1 96 96 GLN . 19305 1 97 97 ILE . 19305 1 98 98 GLY . 19305 1 99 99 ALA . 19305 1 100 100 GLY . 19305 1 101 101 VAL . 19305 1 102 102 TYR . 19305 1 103 103 LYS . 19305 1 104 104 GLU . 19305 1 105 105 GLY . 19305 1 106 106 THR . 19305 1 107 107 PHE . 19305 1 108 108 HIS . 19305 1 109 109 THR . 19305 1 110 110 MET . 19305 1 111 111 TRP . 19305 1 112 112 HIS . 19305 1 113 113 VAL . 19305 1 114 114 THR . 19305 1 115 115 ARG . 19305 1 116 116 GLY . 19305 1 117 117 ALA . 19305 1 118 118 VAL . 19305 1 119 119 LEU . 19305 1 120 120 MET . 19305 1 121 121 HIS . 19305 1 122 122 LYS . 19305 1 123 123 GLY . 19305 1 124 124 LYS . 19305 1 125 125 ARG . 19305 1 126 126 ILE . 19305 1 127 127 GLU . 19305 1 128 128 PRO . 19305 1 129 129 SER . 19305 1 130 130 TRP . 19305 1 131 131 ALA . 19305 1 132 132 ASP . 19305 1 133 133 VAL . 19305 1 134 134 LYS . 19305 1 135 135 LYS . 19305 1 136 136 ASP . 19305 1 137 137 LEU . 19305 1 138 138 ILE . 19305 1 139 139 SER . 19305 1 140 140 TYR . 19305 1 141 141 GLY . 19305 1 142 142 GLY . 19305 1 143 143 GLY . 19305 1 144 144 TRP . 19305 1 145 145 LYS . 19305 1 146 146 LEU . 19305 1 147 147 GLU . 19305 1 148 148 GLY . 19305 1 149 149 GLU . 19305 1 150 150 TRP . 19305 1 151 151 LYS . 19305 1 152 152 GLU . 19305 1 153 153 GLY . 19305 1 154 154 GLU . 19305 1 155 155 GLU . 19305 1 156 156 VAL . 19305 1 157 157 GLN . 19305 1 158 158 VAL . 19305 1 159 159 LEU . 19305 1 160 160 ALA . 19305 1 161 161 LEU . 19305 1 162 162 GLU . 19305 1 163 163 PRO . 19305 1 164 164 GLY . 19305 1 165 165 LYS . 19305 1 166 166 ASN . 19305 1 167 167 PRO . 19305 1 168 168 ARG . 19305 1 169 169 ALA . 19305 1 170 170 VAL . 19305 1 171 171 GLN . 19305 1 172 172 THR . 19305 1 173 173 LYS . 19305 1 174 174 PRO . 19305 1 175 175 GLY . 19305 1 176 176 LEU . 19305 1 177 177 PHE . 19305 1 178 178 LYS . 19305 1 179 179 THR . 19305 1 180 180 ASN . 19305 1 181 181 ALA . 19305 1 182 182 GLY . 19305 1 183 183 THR . 19305 1 184 184 ILE . 19305 1 185 185 GLY . 19305 1 186 186 ALA . 19305 1 187 187 VAL . 19305 1 188 188 SER . 19305 1 189 189 LEU . 19305 1 190 190 ASP . 19305 1 191 191 PHE . 19305 1 192 192 SER . 19305 1 193 193 PRO . 19305 1 194 194 GLY . 19305 1 195 195 THR . 19305 1 196 196 SER . 19305 1 197 197 GLY . 19305 1 198 198 SER . 19305 1 199 199 PRO . 19305 1 200 200 ILE . 19305 1 201 201 ILE . 19305 1 202 202 ASP . 19305 1 203 203 LYS . 19305 1 204 204 LYS . 19305 1 205 205 GLY . 19305 1 206 206 LYS . 19305 1 207 207 VAL . 19305 1 208 208 VAL . 19305 1 209 209 GLY . 19305 1 210 210 LEU . 19305 1 211 211 TYR . 19305 1 212 212 GLY . 19305 1 213 213 ASN . 19305 1 214 214 GLY . 19305 1 215 215 VAL . 19305 1 216 216 VAL . 19305 1 217 217 THR . 19305 1 218 218 ARG . 19305 1 219 219 SER . 19305 1 220 220 GLY . 19305 1 221 221 ALA . 19305 1 222 222 TYR . 19305 1 223 223 VAL . 19305 1 224 224 SER . 19305 1 225 225 ALA . 19305 1 226 226 ILE . 19305 1 227 227 ALA . 19305 1 228 228 GLN . 19305 1 229 229 THR . 19305 1 230 230 GLU . 19305 1 231 231 LYS . 19305 1 232 232 SER . 19305 1 233 233 ILE . 19305 1 234 234 GLU . 19305 1 235 235 ASP . 19305 1 236 236 ASN . 19305 1 237 237 PRO . 19305 1 238 238 GLU . 19305 1 239 239 ILE . 19305 1 240 240 GLU . 19305 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 19305 1 . SER 2 2 19305 1 . ALA 3 3 19305 1 . ALA 4 4 19305 1 . ASP 5 5 19305 1 . LEU 6 6 19305 1 . GLU 7 7 19305 1 . LEU 8 8 19305 1 . GLU 9 9 19305 1 . ARG 10 10 19305 1 . ALA 11 11 19305 1 . ALA 12 12 19305 1 . ASP 13 13 19305 1 . VAL 14 14 19305 1 . LYS 15 15 19305 1 . TRP 16 16 19305 1 . GLU 17 17 19305 1 . ASP 18 18 19305 1 . GLN 19 19 19305 1 . ALA 20 20 19305 1 . GLU 21 21 19305 1 . ILE 22 22 19305 1 . SER 23 23 19305 1 . GLY 24 24 19305 1 . SER 25 25 19305 1 . SER 26 26 19305 1 . PRO 27 27 19305 1 . ILE 28 28 19305 1 . LEU 29 29 19305 1 . SER 30 30 19305 1 . ILE 31 31 19305 1 . THR 32 32 19305 1 . ILE 33 33 19305 1 . SER 34 34 19305 1 . GLU 35 35 19305 1 . ASP 36 36 19305 1 . GLY 37 37 19305 1 . SER 38 38 19305 1 . MET 39 39 19305 1 . SER 40 40 19305 1 . ILE 41 41 19305 1 . LYS 42 42 19305 1 . ASN 43 43 19305 1 . GLU 44 44 19305 1 . GLU 45 45 19305 1 . GLU 46 46 19305 1 . GLU 47 47 19305 1 . GLN 48 48 19305 1 . THR 49 49 19305 1 . LEU 50 50 19305 1 . GLY 51 51 19305 1 . GLY 52 52 19305 1 . GLY 53 53 19305 1 . GLY 54 54 19305 1 . SER 55 55 19305 1 . GLY 56 56 19305 1 . GLY 57 57 19305 1 . GLY 58 58 19305 1 . GLY 59 59 19305 1 . GLU 60 60 19305 1 . PHE 61 61 19305 1 . ALA 62 62 19305 1 . GLY 63 63 19305 1 . VAL 64 64 19305 1 . LEU 65 65 19305 1 . TRP 66 66 19305 1 . ASP 67 67 19305 1 . VAL 68 68 19305 1 . PRO 69 69 19305 1 . SER 70 70 19305 1 . PRO 71 71 19305 1 . PRO 72 72 19305 1 . PRO 73 73 19305 1 . VAL 74 74 19305 1 . GLY 75 75 19305 1 . LYS 76 76 19305 1 . ALA 77 77 19305 1 . GLU 78 78 19305 1 . LEU 79 79 19305 1 . GLU 80 80 19305 1 . ASP 81 81 19305 1 . GLY 82 82 19305 1 . ALA 83 83 19305 1 . TYR 84 84 19305 1 . ARG 85 85 19305 1 . ILE 86 86 19305 1 . LYS 87 87 19305 1 . GLN 88 88 19305 1 . LYS 89 89 19305 1 . GLY 90 90 19305 1 . ILE 91 91 19305 1 . LEU 92 92 19305 1 . GLY 93 93 19305 1 . TYR 94 94 19305 1 . SER 95 95 19305 1 . GLN 96 96 19305 1 . ILE 97 97 19305 1 . GLY 98 98 19305 1 . ALA 99 99 19305 1 . GLY 100 100 19305 1 . VAL 101 101 19305 1 . TYR 102 102 19305 1 . LYS 103 103 19305 1 . GLU 104 104 19305 1 . GLY 105 105 19305 1 . THR 106 106 19305 1 . PHE 107 107 19305 1 . HIS 108 108 19305 1 . THR 109 109 19305 1 . MET 110 110 19305 1 . TRP 111 111 19305 1 . HIS 112 112 19305 1 . VAL 113 113 19305 1 . THR 114 114 19305 1 . ARG 115 115 19305 1 . GLY 116 116 19305 1 . ALA 117 117 19305 1 . VAL 118 118 19305 1 . LEU 119 119 19305 1 . MET 120 120 19305 1 . HIS 121 121 19305 1 . LYS 122 122 19305 1 . GLY 123 123 19305 1 . LYS 124 124 19305 1 . ARG 125 125 19305 1 . ILE 126 126 19305 1 . GLU 127 127 19305 1 . PRO 128 128 19305 1 . SER 129 129 19305 1 . TRP 130 130 19305 1 . ALA 131 131 19305 1 . ASP 132 132 19305 1 . VAL 133 133 19305 1 . LYS 134 134 19305 1 . LYS 135 135 19305 1 . ASP 136 136 19305 1 . LEU 137 137 19305 1 . ILE 138 138 19305 1 . SER 139 139 19305 1 . TYR 140 140 19305 1 . GLY 141 141 19305 1 . GLY 142 142 19305 1 . GLY 143 143 19305 1 . TRP 144 144 19305 1 . LYS 145 145 19305 1 . LEU 146 146 19305 1 . GLU 147 147 19305 1 . GLY 148 148 19305 1 . GLU 149 149 19305 1 . TRP 150 150 19305 1 . LYS 151 151 19305 1 . GLU 152 152 19305 1 . GLY 153 153 19305 1 . GLU 154 154 19305 1 . GLU 155 155 19305 1 . VAL 156 156 19305 1 . GLN 157 157 19305 1 . VAL 158 158 19305 1 . LEU 159 159 19305 1 . ALA 160 160 19305 1 . LEU 161 161 19305 1 . GLU 162 162 19305 1 . PRO 163 163 19305 1 . GLY 164 164 19305 1 . LYS 165 165 19305 1 . ASN 166 166 19305 1 . PRO 167 167 19305 1 . ARG 168 168 19305 1 . ALA 169 169 19305 1 . VAL 170 170 19305 1 . GLN 171 171 19305 1 . THR 172 172 19305 1 . LYS 173 173 19305 1 . PRO 174 174 19305 1 . GLY 175 175 19305 1 . LEU 176 176 19305 1 . PHE 177 177 19305 1 . LYS 178 178 19305 1 . THR 179 179 19305 1 . ASN 180 180 19305 1 . ALA 181 181 19305 1 . GLY 182 182 19305 1 . THR 183 183 19305 1 . ILE 184 184 19305 1 . GLY 185 185 19305 1 . ALA 186 186 19305 1 . VAL 187 187 19305 1 . SER 188 188 19305 1 . LEU 189 189 19305 1 . ASP 190 190 19305 1 . PHE 191 191 19305 1 . SER 192 192 19305 1 . PRO 193 193 19305 1 . GLY 194 194 19305 1 . THR 195 195 19305 1 . SER 196 196 19305 1 . GLY 197 197 19305 1 . SER 198 198 19305 1 . PRO 199 199 19305 1 . ILE 200 200 19305 1 . ILE 201 201 19305 1 . ASP 202 202 19305 1 . LYS 203 203 19305 1 . LYS 204 204 19305 1 . GLY 205 205 19305 1 . LYS 206 206 19305 1 . VAL 207 207 19305 1 . VAL 208 208 19305 1 . GLY 209 209 19305 1 . LEU 210 210 19305 1 . TYR 211 211 19305 1 . GLY 212 212 19305 1 . ASN 213 213 19305 1 . GLY 214 214 19305 1 . VAL 215 215 19305 1 . VAL 216 216 19305 1 . THR 217 217 19305 1 . ARG 218 218 19305 1 . SER 219 219 19305 1 . GLY 220 220 19305 1 . ALA 221 221 19305 1 . TYR 222 222 19305 1 . VAL 223 223 19305 1 . SER 224 224 19305 1 . ALA 225 225 19305 1 . ILE 226 226 19305 1 . ALA 227 227 19305 1 . GLN 228 228 19305 1 . THR 229 229 19305 1 . GLU 230 230 19305 1 . LYS 231 231 19305 1 . SER 232 232 19305 1 . ILE 233 233 19305 1 . GLU 234 234 19305 1 . ASP 235 235 19305 1 . ASN 236 236 19305 1 . PRO 237 237 19305 1 . GLU 238 238 19305 1 . ILE 239 239 19305 1 . GLU 240 240 19305 1 stop_ save_ save_ketobenzene _Entity.Sf_category entity _Entity.Sf_framecode ketobenzene _Entity.Entry_ID 19305 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ketobenzene _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XXKRX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 120.154 _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 1 251 BEZ . 19305 2 2 252 NLE . 19305 2 3 253 LYS . 19305 2 4 254 ARG . 19305 2 5 255 M9P . 19305 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . BEZ 1 1 19305 2 . NLE 2 2 19305 2 . LYS 3 3 19305 2 . ARG 4 4 19305 2 . M9P 5 5 19305 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19305 _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 $entity_1 . 12637 virus . 'Dengue virus' 'Dengue virus' . . Virus . Flavivirus 'Dengue virus' . . . . . . . . . . . . . . . . . . . . . 19305 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 19305 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET11a . . . . . . 19305 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BEZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BEZ _Chem_comp.Entry_ID 19305 _Chem_comp.ID BEZ _Chem_comp.Provenance PDB _Chem_comp.Name 'BENZOIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code BEZ _Chem_comp.PDB_code BEZ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces BOX _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BEZ _Chem_comp.Number_atoms_all 15 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C7 H6 O2' _Chem_comp.Formula_weight 122.121 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1DJR _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1ccc(cc1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 19305 BEZ c1ccc(cc1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19305 BEZ InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) InChI InChI 1.03 19305 BEZ O=C(O)c1ccccc1 SMILES ACDLabs 12.01 19305 BEZ OC(=O)c1ccccc1 SMILES CACTVS 3.370 19305 BEZ OC(=O)c1ccccc1 SMILES_CANONICAL CACTVS 3.370 19305 BEZ WPYMKLBDIGXBTP-UHFFFAOYSA-N InChIKey InChI 1.03 19305 BEZ 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 'benzoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 19305 BEZ 'benzoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19305 BEZ 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 C C C C . C . . N 0 . . . 1 no no . . . . -7.887 . -21.966 . 15.013 . 1.647 -0.077 0.001 1 . 19305 BEZ O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -8.694 . -22.231 . 15.937 . 2.221 -1.147 0.001 2 . 19305 BEZ O2 O2 O2 O2 . O . . N 0 . . . 1 no yes . . . . -7.101 . -20.985 . 15.120 . 2.357 1.068 -0.004 3 . 19305 BEZ C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . -7.947 . -22.755 . 13.717 . 0.171 -0.030 0.000 4 . 19305 BEZ C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -6.872 . -22.695 . 12.816 . -0.569 -1.214 -0.000 5 . 19305 BEZ C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -6.979 . -23.426 . 11.625 . -1.947 -1.163 -0.001 6 . 19305 BEZ C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -8.104 . -24.146 . 11.249 . -2.597 0.058 -0.002 7 . 19305 BEZ C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -9.119 . -24.290 . 12.192 . -1.871 1.236 -0.002 8 . 19305 BEZ C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -9.017 . -23.589 . 13.374 . -0.492 1.199 0.006 9 . 19305 BEZ HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -7.245 . -20.553 . 15.953 . 3.321 0.987 -0.007 10 . 19305 BEZ H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -5.993 . -22.106 . 13.033 . -0.062 -2.168 -0.000 11 . 19305 BEZ H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -6.131 . -23.429 . 10.956 . -2.520 -2.078 -0.001 12 . 19305 BEZ H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -8.189 . -24.578 . 10.263 . -3.677 0.093 -0.003 13 . 19305 BEZ H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -9.964 . -24.935 . 12.002 . -2.385 2.186 -0.002 14 . 19305 BEZ H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -9.821 . -23.691 . 14.088 . 0.074 2.119 0.011 15 . 19305 BEZ 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 . DOUB C O1 no N 1 . 19305 BEZ 2 . SING C O2 no N 2 . 19305 BEZ 3 . SING C C1 no N 3 . 19305 BEZ 4 . SING O2 HO2 no N 4 . 19305 BEZ 5 . DOUB C1 C2 yes N 5 . 19305 BEZ 6 . SING C1 C6 yes N 6 . 19305 BEZ 7 . SING C2 C3 yes N 7 . 19305 BEZ 8 . SING C2 H2 no N 8 . 19305 BEZ 9 . DOUB C3 C4 yes N 9 . 19305 BEZ 10 . SING C3 H3 no N 10 . 19305 BEZ 11 . SING C4 C5 yes N 11 . 19305 BEZ 12 . SING C4 H4 no N 12 . 19305 BEZ 13 . DOUB C5 C6 yes N 13 . 19305 BEZ 14 . SING C5 H5 no N 14 . 19305 BEZ 15 . SING C6 H6 no N 15 . 19305 BEZ stop_ save_ save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 19305 _Chem_comp.ID NLE _Chem_comp.Provenance PDB _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLE _Chem_comp.PDB_code NLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code NLE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LEU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 19305 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19305 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 19305 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 19305 NLE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 19305 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 19305 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 19305 NLE 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 '(2S)-2-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19305 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 19305 NLE 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 N N N N . N . . N 0 . . . 1 no no . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 19305 NLE CA CA CA CA . C . . S 0 . . . 1 no no . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 19305 NLE C C C C . C . . N 0 . . . 1 no no . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 19305 NLE O O O O . O . . N 0 . . . 1 no no . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 19305 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 19305 NLE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 19305 NLE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 19305 NLE CD CD CD CD . C . . N 0 . . . 1 no no . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 19305 NLE CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 19305 NLE H H H 1HN . H . . N 0 . . . 1 no no . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 19305 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 19305 NLE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 19305 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 19305 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 19305 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 19305 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 19305 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 19305 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 19305 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 19305 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 19305 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 19305 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 19305 NLE 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 N CA no N 1 . 19305 NLE 2 . SING N H no N 2 . 19305 NLE 3 . SING N HN2 no N 3 . 19305 NLE 4 . SING CA C no N 4 . 19305 NLE 5 . SING CA CB no N 5 . 19305 NLE 6 . SING CA HA no N 6 . 19305 NLE 7 . DOUB C O no N 7 . 19305 NLE 8 . SING C OXT no N 8 . 19305 NLE 9 . SING OXT HXT no N 9 . 19305 NLE 10 . SING CB CG no N 10 . 19305 NLE 11 . SING CB HB2 no N 11 . 19305 NLE 12 . SING CB HB3 no N 12 . 19305 NLE 13 . SING CG CD no N 13 . 19305 NLE 14 . SING CG HG2 no N 14 . 19305 NLE 15 . SING CG HG3 no N 15 . 19305 NLE 16 . SING CD CE no N 16 . 19305 NLE 17 . SING CD HD2 no N 17 . 19305 NLE 18 . SING CD HD3 no N 18 . 19305 NLE 19 . SING CE HE1 no N 19 . 19305 NLE 20 . SING CE HE2 no N 20 . 19305 NLE 21 . SING CE HE3 no N 21 . 19305 NLE stop_ save_ save_chem_comp_M9P _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_M9P _Chem_comp.Entry_ID 19305 _Chem_comp.ID M9P _Chem_comp.Provenance PDB _Chem_comp.Name amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code M9P _Chem_comp.PDB_code M9P _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-09-19 _Chem_comp.Modified_date 2013-09-19 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code M9P _Chem_comp.Number_atoms_all 31 _Chem_comp.Number_atoms_nh 15 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H15F3N4O/c8-7(9,10)5(15)4(11)2-1-3-14-6(12)13/h4-5,15H,1-3,11H2,(H4,12,13,14)/p+1/t4-,5-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H16 F3 N4 O' _Chem_comp.Formula_weight 229.223 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2M9P _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(C(C(F)(F)F)O)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 1.7.6 19305 M9P C(C[C@@H]([C@@H](C(F)(F)F)O)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19305 M9P FC(F)(F)C(O)C(N)CCCNC(=[NH2+])\N SMILES ACDLabs 12.01 19305 M9P GFIZJALAYGNURK-WHFBIAKZSA-O InChIKey InChI 1.03 19305 M9P InChI=1S/C7H15F3N4O/c8-7(9,10)5(15)4(11)2-1-3-14-6(12)13/h4-5,15H,1-3,11H2,(H4,12,13,14)/p+1/t4-,5-/m0/s1 InChI InChI 1.03 19305 M9P N[C@@H](CCCNC(N)=[NH2+])[C@H](O)C(F)(F)F SMILES_CANONICAL CACTVS 3.370 19305 M9P N[CH](CCCNC(N)=[NH2+])[CH](O)C(F)(F)F SMILES CACTVS 3.370 19305 M9P 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 amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 12.01 19305 M9P [azanyl-[[(4S,5S)-4-azanyl-6,6,6-tris(fluoranyl)-5-oxidanyl-hexyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19305 M9P 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 N N N N . N . . N 0 . . . 1 no no . . . . 7.895 . 3.596 . 7.122 . -1.150 1.553 0.615 1 . 19305 M9P F1 F1 F1 F1 . F . . N 0 . . . 1 no no . . . . 4.063 . 5.584 . 6.623 . -3.583 0.267 -1.424 2 . 19305 M9P F2 F2 F2 F2 . F . . N 0 . . . 1 no no . . . . 5.876 . 6.731 . 6.811 . -3.638 1.316 0.605 3 . 19305 M9P F3 F3 F3 F3 . F . . N 0 . . . 1 no no . . . . 5.523 . 5.003 . 8.086 . -4.642 -0.720 0.343 4 . 19305 M9P CA CA CA CA . C . . S 0 . . . 1 no no . . . . 7.630 . 4.515 . 5.992 . -1.064 0.251 -0.061 5 . 19305 M9P CB CB CB CB . C . . N 0 . . . 1 no no . . . . 8.403 . 4.057 . 4.704 . 0.240 -0.444 0.334 6 . 19305 M9P CD CD CD CD . C . . N 0 . . . 1 no no . . . . 9.410 . 4.657 . 2.418 . 2.733 -0.330 0.202 7 . 19305 M9P NE NE NE NE . N . . N 0 . . . 1 no no . . . . 10.809 . 4.441 . 2.797 . 3.870 0.443 -0.303 8 . 19305 M9P CF CF CF CF . C . . N 0 . . . 1 no no . . . . 5.366 . 5.498 . 6.857 . -3.557 0.076 -0.038 9 . 19305 M9P CG CG CG CG . C . . N 0 . . . 1 no no . . . . 8.561 . 5.138 . 3.606 . 1.428 0.364 -0.193 10 . 19305 M9P CI CI CI CI . C . . S 0 . . . 1 no no . . . . 6.054 . 4.560 . 5.781 . -2.252 -0.619 0.356 11 . 19305 M9P CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 11.727 . 3.805 . 2.057 . 5.147 0.013 -0.070 12 . 19305 M9P NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 12.966 . 3.735 . 2.509 . 5.357 -1.110 0.616 13 . 19305 M9P NH2 NH2 NH2 NH2 . N . . N 1 . . . 1 no no . . . . 11.412 . 3.255 . 0.884 . 6.181 0.716 -0.528 14 . 19305 M9P OI2 OI2 OI2 OI2 . O . . N 0 . . . 1 no no . . . . 5.719 . 5.099 . 4.459 . -2.169 -1.885 -0.301 15 . 19305 M9P HN HN HN HN . H . . N 0 . . . 1 no no . . . . 7.394 . 3.907 . 7.930 . -1.971 2.059 0.321 16 . 19305 M9P HA HA HA HA . H . . N 0 . . . 1 no no . . . . 7.968 . 5.528 . 6.256 . -1.085 0.400 -1.140 17 . 19305 M9P HNE HNE HNE HNE . H . . N 0 . . . 1 no no . . . . 11.103 . 4.799 . 3.683 . 3.717 1.261 -0.802 18 . 19305 M9P HNH1 HNH1 HNH1 HNH1 . H . . N 0 . . . 0 no no . . . . 13.669 . 3.269 . 1.971 . 4.604 -1.622 0.950 19 . 19305 M9P HNHA HNHA HNHA HNHA . H . . N 0 . . . 0 no no . . . . 13.201 . 4.148 . 3.389 . 6.263 -1.415 0.781 20 . 19305 M9P HNH2 HNH2 HNH2 HNH2 . H . . N 0 . . . 0 no no . . . . 10.474 . 3.309 . 0.543 . 7.087 0.411 -0.363 21 . 19305 M9P HB HB HB HB . H . . N 0 . . . 1 no no . . . . 7.860 . 3.206 . 4.267 . 0.301 -0.513 1.420 22 . 19305 M9P HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 9.409 . 3.733 . 5.009 . 0.263 -1.445 -0.096 23 . 19305 M9P HD HD HD HD . H . . N 0 . . . 1 no no . . . . 9.370 . 5.416 . 1.622 . 2.756 -1.332 -0.228 24 . 19305 M9P HDA HDA HDA HDA . H . . N 0 . . . 1 no no . . . . 8.993 . 3.711 . 2.043 . 2.793 -0.399 1.288 25 . 19305 M9P HG HG HG HG . H . . N 0 . . . 1 no no . . . . 9.044 . 6.022 . 4.049 . 1.367 0.433 -1.279 26 . 19305 M9P HGA HGA HGA HGA . H . . N 0 . . . 1 no no . . . . 7.562 . 5.413 . 3.236 . 1.405 1.366 0.237 27 . 19305 M9P HOI2 HOI2 HOI2 HOI2 . H . . N 0 . . . 0 no no . . . . 4.775 . 5.117 . 4.354 . -2.181 -1.829 -1.266 28 . 19305 M9P HNA HNA HNA HNA . H . . N 0 . . . 1 no no . . . . 7.596 . 2.673 . 6.878 . -1.133 1.442 1.617 29 . 19305 M9P HI HI HI HI . H . . N 0 . . . 1 no no . . . . 5.654 . 3.541 . 5.892 . -2.232 -0.768 1.436 30 . 19305 M9P HNHB HNHB HNHB HNHB . H . . N 0 . . . 0 no no . . . . 12.114 . 2.789 . 0.346 . 6.028 1.534 -1.027 31 . 19305 M9P 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 N HN no N 1 . 19305 M9P 2 . SING N HNA no N 2 . 19305 M9P 3 . SING F1 CF no N 3 . 19305 M9P 4 . SING F2 CF no N 4 . 19305 M9P 5 . SING CA N no N 5 . 19305 M9P 6 . SING CA HA no N 6 . 19305 M9P 7 . SING CB CA no N 7 . 19305 M9P 8 . SING CB HBA no N 8 . 19305 M9P 9 . SING CD NE no N 9 . 19305 M9P 10 . SING CD CG no N 10 . 19305 M9P 11 . SING NE HNE no N 11 . 19305 M9P 12 . SING CF F3 no N 12 . 19305 M9P 13 . SING CG CB no N 13 . 19305 M9P 14 . SING CG HG no N 14 . 19305 M9P 15 . SING CI CA no N 15 . 19305 M9P 16 . SING CI CF no N 16 . 19305 M9P 17 . SING CI HI no N 17 . 19305 M9P 18 . SING CZ NE no N 18 . 19305 M9P 19 . SING CZ NH1 no N 19 . 19305 M9P 20 . SING NH1 HNH1 no N 20 . 19305 M9P 21 . DOUB NH2 CZ no N 21 . 19305 M9P 22 . SING NH2 HNHB no N 22 . 19305 M9P 23 . SING OI2 CI no N 23 . 19305 M9P 24 . SING HNHA NH1 no N 24 . 19305 M9P 25 . SING HNH2 NH2 no N 25 . 19305 M9P 26 . SING HB CB no N 26 . 19305 M9P 27 . SING HD CD no N 27 . 19305 M9P 28 . SING HDA CD no N 28 . 19305 M9P 29 . SING HGA CG no N 29 . 19305 M9P 30 . SING HOI2 OI2 no N 30 . 19305 M9P stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19305 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 0.8 . . mM . . . . 19305 1 2 entity_1 '[U-5% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.8 . . mM . . . . 19305 1 3 entity_1 '[U-13C; U-15N; U-2H]; [1H-13C]-I(delta1)LVM' . . 1 $entity_1 . . 0.8 . . mM . . . . 19305 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19305 _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 6.5 . pH 19305 1 pressure 1 . atm 19305 1 temperature 298 . K 19305 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19305 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19305 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19305 1 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 19305 _Software.ID 2 _Software.Name X-PLOR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 19305 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19305 2 stop_ save_ save_AutoStructure _Software.Sf_category software _Software.Sf_framecode AutoStructure _Software.Entry_ID 19305 _Software.ID 3 _Software.Name AutoStruct _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Huang, Tejero, Powers and Montelione' . . 19305 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19305 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19305 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19305 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 19305 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 19305 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19305 1 2 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19305 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19305 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19305 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19305 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19305 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19305 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19305 1 9 '3D CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19305 1 10 '3D CCH-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19305 1 11 '3D CNH-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19305 1 12 '3D NCH-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19305 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19305 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19305 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19305 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19305 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19305 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19305 1 2 '3D HN(CA)CO' . . . 19305 1 3 '3D HNCO' . . . 19305 1 4 '3D CBCA(CO)NH' . . . 19305 1 5 '3D HNCACB' . . . 19305 1 8 '3D HCCH-TOCSY' . . . 19305 1 9 '3D CCH-TOCSY' . . . 19305 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 2 2 SER C C 13 174.818 . . 1 . . . A 2 SER C . 19305 1 2 . 1 1 2 2 SER CA C 13 58.418 . . 1 . . . A 2 SER CA . 19305 1 3 . 1 1 2 2 SER CB C 13 64.052 . . 1 . . . A 2 SER CB . 19305 1 4 . 1 1 3 3 ALA H H 1 8.433 . . 1 . . . A 3 ALA H . 19305 1 5 . 1 1 3 3 ALA C C 13 177.844 . . 1 . . . A 3 ALA C . 19305 1 6 . 1 1 3 3 ALA CA C 13 52.489 . . 1 . . . A 3 ALA CA . 19305 1 7 . 1 1 3 3 ALA CB C 13 19.149 . . 1 . . . A 3 ALA CB . 19305 1 8 . 1 1 3 3 ALA N N 15 125.940 . . 1 . . . A 3 ALA N . 19305 1 9 . 1 1 4 4 ALA H H 1 8.263 . . 1 . . . A 4 ALA H . 19305 1 10 . 1 1 4 4 ALA HB1 H 1 1.307 . . 1 . . . A 4 ALA HB1 . 19305 1 11 . 1 1 4 4 ALA HB2 H 1 1.307 . . 1 . . . A 4 ALA HB2 . 19305 1 12 . 1 1 4 4 ALA HB3 H 1 1.307 . . 1 . . . A 4 ALA HB3 . 19305 1 13 . 1 1 4 4 ALA C C 13 177.920 . . 1 . . . A 4 ALA C . 19305 1 14 . 1 1 4 4 ALA CA C 13 52.100 . . 1 . . . A 4 ALA CA . 19305 1 15 . 1 1 4 4 ALA CB C 13 19.383 . . 1 . . . A 4 ALA CB . 19305 1 16 . 1 1 4 4 ALA N N 15 123.556 . . 1 . . . A 4 ALA N . 19305 1 17 . 1 1 5 5 ASP H H 1 8.261 . . 1 . . . A 5 ASP H . 19305 1 18 . 1 1 5 5 ASP C C 13 176.127 . . 1 . . . A 5 ASP C . 19305 1 19 . 1 1 5 5 ASP CA C 13 54.679 . . 1 . . . A 5 ASP CA . 19305 1 20 . 1 1 5 5 ASP CB C 13 41.618 . . 1 . . . A 5 ASP CB . 19305 1 21 . 1 1 5 5 ASP N N 15 120.523 . . 1 . . . A 5 ASP N . 19305 1 22 . 1 1 6 6 LEU H H 1 8.283 . . 1 . . . A 6 LEU H . 19305 1 23 . 1 1 6 6 LEU HD11 H 1 0.693 . . 2 . . . A 6 LEU HD11 . 19305 1 24 . 1 1 6 6 LEU HD12 H 1 0.693 . . 2 . . . A 6 LEU HD12 . 19305 1 25 . 1 1 6 6 LEU HD13 H 1 0.693 . . 2 . . . A 6 LEU HD13 . 19305 1 26 . 1 1 6 6 LEU HD21 H 1 0.717 . . 2 . . . A 6 LEU HD21 . 19305 1 27 . 1 1 6 6 LEU HD22 H 1 0.717 . . 2 . . . A 6 LEU HD22 . 19305 1 28 . 1 1 6 6 LEU HD23 H 1 0.717 . . 2 . . . A 6 LEU HD23 . 19305 1 29 . 1 1 6 6 LEU C C 13 176.291 . . 1 . . . A 6 LEU C . 19305 1 30 . 1 1 6 6 LEU CA C 13 54.140 . . 1 . . . A 6 LEU CA . 19305 1 31 . 1 1 6 6 LEU CB C 13 43.298 . . 1 . . . A 6 LEU CB . 19305 1 32 . 1 1 6 6 LEU CD1 C 13 25.674 . . 1 . . . A 6 LEU CD1 . 19305 1 33 . 1 1 6 6 LEU CD2 C 13 23.560 . . 1 . . . A 6 LEU CD2 . 19305 1 34 . 1 1 6 6 LEU N N 15 121.097 . . 1 . . . A 6 LEU N . 19305 1 35 . 1 1 7 7 GLU H H 1 9.137 . . 1 . . . A 7 GLU H . 19305 1 36 . 1 1 7 7 GLU C C 13 176.537 . . 1 . . . A 7 GLU C . 19305 1 37 . 1 1 7 7 GLU CA C 13 54.411 . . 1 . . . A 7 GLU CA . 19305 1 38 . 1 1 7 7 GLU CB C 13 33.355 . . 1 . . . A 7 GLU CB . 19305 1 39 . 1 1 7 7 GLU N N 15 121.518 . . 1 . . . A 7 GLU N . 19305 1 40 . 1 1 8 8 LEU H H 1 8.295 . . 1 . . . A 8 LEU H . 19305 1 41 . 1 1 8 8 LEU HD11 H 1 -0.400 . . 2 . . . A 8 LEU HD11 . 19305 1 42 . 1 1 8 8 LEU HD12 H 1 -0.400 . . 2 . . . A 8 LEU HD12 . 19305 1 43 . 1 1 8 8 LEU HD13 H 1 -0.400 . . 2 . . . A 8 LEU HD13 . 19305 1 44 . 1 1 8 8 LEU HD21 H 1 -0.159 . . 2 . . . A 8 LEU HD21 . 19305 1 45 . 1 1 8 8 LEU HD22 H 1 -0.159 . . 2 . . . A 8 LEU HD22 . 19305 1 46 . 1 1 8 8 LEU HD23 H 1 -0.159 . . 2 . . . A 8 LEU HD23 . 19305 1 47 . 1 1 8 8 LEU C C 13 178.166 . . 1 . . . A 8 LEU C . 19305 1 48 . 1 1 8 8 LEU CA C 13 53.556 . . 1 . . . A 8 LEU CA . 19305 1 49 . 1 1 8 8 LEU CB C 13 44.193 . . 1 . . . A 8 LEU CB . 19305 1 50 . 1 1 8 8 LEU CD1 C 13 24.136 . . 1 . . . A 8 LEU CD1 . 19305 1 51 . 1 1 8 8 LEU CD2 C 13 24.640 . . 1 . . . A 8 LEU CD2 . 19305 1 52 . 1 1 8 8 LEU N N 15 117.214 . . 1 . . . A 8 LEU N . 19305 1 53 . 1 1 9 9 GLU H H 1 8.667 . . 1 . . . A 9 GLU H . 19305 1 54 . 1 1 9 9 GLU C C 13 175.277 . . 1 . . . A 9 GLU C . 19305 1 55 . 1 1 9 9 GLU CA C 13 55.153 . . 1 . . . A 9 GLU CA . 19305 1 56 . 1 1 9 9 GLU CB C 13 34.328 . . 1 . . . A 9 GLU CB . 19305 1 57 . 1 1 9 9 GLU N N 15 120.924 . . 1 . . . A 9 GLU N . 19305 1 58 . 1 1 10 10 ARG H H 1 9.451 . . 1 . . . A 10 ARG H . 19305 1 59 . 1 1 10 10 ARG C C 13 175.970 . . 1 . . . A 10 ARG C . 19305 1 60 . 1 1 10 10 ARG CA C 13 59.205 . . 1 . . . A 10 ARG CA . 19305 1 61 . 1 1 10 10 ARG CB C 13 28.592 . . 1 . . . A 10 ARG CB . 19305 1 62 . 1 1 10 10 ARG N N 15 132.313 . . 1 . . . A 10 ARG N . 19305 1 63 . 1 1 11 11 ALA H H 1 9.053 . . 1 . . . A 11 ALA H . 19305 1 64 . 1 1 11 11 ALA C C 13 177.051 . . 1 . . . A 11 ALA C . 19305 1 65 . 1 1 11 11 ALA CA C 13 52.299 . . 1 . . . A 11 ALA CA . 19305 1 66 . 1 1 11 11 ALA CB C 13 23.608 . . 1 . . . A 11 ALA CB . 19305 1 67 . 1 1 11 11 ALA N N 15 126.988 . . 1 . . . A 11 ALA N . 19305 1 68 . 1 1 12 12 ALA H H 1 7.662 . . 1 . . . A 12 ALA H . 19305 1 69 . 1 1 12 12 ALA C C 13 175.963 . . 1 . . . A 12 ALA C . 19305 1 70 . 1 1 12 12 ALA CA C 13 51.944 . . 1 . . . A 12 ALA CA . 19305 1 71 . 1 1 12 12 ALA CB C 13 22.415 . . 1 . . . A 12 ALA CB . 19305 1 72 . 1 1 12 12 ALA N N 15 116.145 . . 1 . . . A 12 ALA N . 19305 1 73 . 1 1 13 13 ASP H H 1 8.554 . . 1 . . . A 13 ASP H . 19305 1 74 . 1 1 13 13 ASP C C 13 176.304 . . 1 . . . A 13 ASP C . 19305 1 75 . 1 1 13 13 ASP CA C 13 54.141 . . 1 . . . A 13 ASP CA . 19305 1 76 . 1 1 13 13 ASP CB C 13 41.541 . . 1 . . . A 13 ASP CB . 19305 1 77 . 1 1 13 13 ASP N N 15 119.698 . . 1 . . . A 13 ASP N . 19305 1 78 . 1 1 14 14 VAL H H 1 8.957 . . 1 . . . A 14 VAL H . 19305 1 79 . 1 1 14 14 VAL HG11 H 1 0.753 . . 2 . . . A 14 VAL HG11 . 19305 1 80 . 1 1 14 14 VAL HG12 H 1 0.753 . . 2 . . . A 14 VAL HG12 . 19305 1 81 . 1 1 14 14 VAL HG13 H 1 0.753 . . 2 . . . A 14 VAL HG13 . 19305 1 82 . 1 1 14 14 VAL HG21 H 1 0.859 . . 2 . . . A 14 VAL HG21 . 19305 1 83 . 1 1 14 14 VAL HG22 H 1 0.859 . . 2 . . . A 14 VAL HG22 . 19305 1 84 . 1 1 14 14 VAL HG23 H 1 0.859 . . 2 . . . A 14 VAL HG23 . 19305 1 85 . 1 1 14 14 VAL C C 13 174.782 . . 1 . . . A 14 VAL C . 19305 1 86 . 1 1 14 14 VAL CA C 13 63.357 . . 1 . . . A 14 VAL CA . 19305 1 87 . 1 1 14 14 VAL CB C 13 29.899 . . 1 . . . A 14 VAL CB . 19305 1 88 . 1 1 14 14 VAL CG1 C 13 21.992 . . 1 . . . A 14 VAL CG1 . 19305 1 89 . 1 1 14 14 VAL CG2 C 13 21.953 . . 1 . . . A 14 VAL CG2 . 19305 1 90 . 1 1 14 14 VAL N N 15 121.604 . . 1 . . . A 14 VAL N . 19305 1 91 . 1 1 15 15 LYS H H 1 6.963 . . 1 . . . A 15 LYS H . 19305 1 92 . 1 1 15 15 LYS C C 13 173.508 . . 1 . . . A 15 LYS C . 19305 1 93 . 1 1 15 15 LYS CA C 13 54.779 . . 1 . . . A 15 LYS CA . 19305 1 94 . 1 1 15 15 LYS CB C 13 34.011 . . 1 . . . A 15 LYS CB . 19305 1 95 . 1 1 15 15 LYS N N 15 124.201 . . 1 . . . A 15 LYS N . 19305 1 96 . 1 1 16 16 TRP H H 1 8.820 . . 1 . . . A 16 TRP H . 19305 1 97 . 1 1 16 16 TRP HE1 H 1 10.040 . . 1 . . . A 16 TRP HE1 . 19305 1 98 . 1 1 16 16 TRP C C 13 176.334 . . 1 . . . A 16 TRP C . 19305 1 99 . 1 1 16 16 TRP CA C 13 57.322 . . 1 . . . A 16 TRP CA . 19305 1 100 . 1 1 16 16 TRP CB C 13 29.141 . . 1 . . . A 16 TRP CB . 19305 1 101 . 1 1 16 16 TRP N N 15 123.000 . . 1 . . . A 16 TRP N . 19305 1 102 . 1 1 16 16 TRP NE1 N 15 129.814 . . 1 . . . A 16 TRP NE1 . 19305 1 103 . 1 1 17 17 GLU H H 1 9.214 . . 1 . . . A 17 GLU H . 19305 1 104 . 1 1 17 17 GLU C C 13 176.750 . . 1 . . . A 17 GLU C . 19305 1 105 . 1 1 17 17 GLU CA C 13 54.573 . . 1 . . . A 17 GLU CA . 19305 1 106 . 1 1 17 17 GLU CB C 13 30.077 . . 1 . . . A 17 GLU CB . 19305 1 107 . 1 1 17 17 GLU N N 15 132.074 . . 1 . . . A 17 GLU N . 19305 1 108 . 1 1 18 18 ASP H H 1 8.734 . . 1 . . . A 18 ASP H . 19305 1 109 . 1 1 18 18 ASP C C 13 177.312 . . 1 . . . A 18 ASP C . 19305 1 110 . 1 1 18 18 ASP CA C 13 56.970 . . 1 . . . A 18 ASP CA . 19305 1 111 . 1 1 18 18 ASP CB C 13 41.184 . . 1 . . . A 18 ASP CB . 19305 1 112 . 1 1 18 18 ASP N N 15 126.592 . . 1 . . . A 18 ASP N . 19305 1 113 . 1 1 19 19 GLN H H 1 8.751 . . 1 . . . A 19 GLN H . 19305 1 114 . 1 1 19 19 GLN HE21 H 1 6.822 . . 2 . . . A 19 GLN HE21 . 19305 1 115 . 1 1 19 19 GLN HE22 H 1 7.562 . . 2 . . . A 19 GLN HE22 . 19305 1 116 . 1 1 19 19 GLN C C 13 175.210 . . 1 . . . A 19 GLN C . 19305 1 117 . 1 1 19 19 GLN CA C 13 55.079 . . 1 . . . A 19 GLN CA . 19305 1 118 . 1 1 19 19 GLN CB C 13 27.577 . . 1 . . . A 19 GLN CB . 19305 1 119 . 1 1 19 19 GLN N N 15 117.887 . . 1 . . . A 19 GLN N . 19305 1 120 . 1 1 19 19 GLN NE2 N 15 112.034 . . 1 . . . A 19 GLN NE2 . 19305 1 121 . 1 1 20 20 ALA H H 1 7.358 . . 1 . . . A 20 ALA H . 19305 1 122 . 1 1 20 20 ALA C C 13 177.872 . . 1 . . . A 20 ALA C . 19305 1 123 . 1 1 20 20 ALA CA C 13 51.939 . . 1 . . . A 20 ALA CA . 19305 1 124 . 1 1 20 20 ALA CB C 13 20.176 . . 1 . . . A 20 ALA CB . 19305 1 125 . 1 1 20 20 ALA N N 15 123.133 . . 1 . . . A 20 ALA N . 19305 1 126 . 1 1 21 21 GLU H H 1 8.068 . . 1 . . . A 21 GLU H . 19305 1 127 . 1 1 21 21 GLU C C 13 174.814 . . 1 . . . A 21 GLU C . 19305 1 128 . 1 1 21 21 GLU CA C 13 56.439 . . 1 . . . A 21 GLU CA . 19305 1 129 . 1 1 21 21 GLU CB C 13 30.540 . . 1 . . . A 21 GLU CB . 19305 1 130 . 1 1 21 21 GLU N N 15 121.158 . . 1 . . . A 21 GLU N . 19305 1 131 . 1 1 22 22 ILE H H 1 8.253 . . 1 . . . A 22 ILE H . 19305 1 132 . 1 1 22 22 ILE HD11 H 1 0.840 . . 1 . . . A 22 ILE HD11 . 19305 1 133 . 1 1 22 22 ILE HD12 H 1 0.840 . . 1 . . . A 22 ILE HD12 . 19305 1 134 . 1 1 22 22 ILE HD13 H 1 0.840 . . 1 . . . A 22 ILE HD13 . 19305 1 135 . 1 1 22 22 ILE C C 13 177.749 . . 1 . . . A 22 ILE C . 19305 1 136 . 1 1 22 22 ILE CA C 13 59.762 . . 1 . . . A 22 ILE CA . 19305 1 137 . 1 1 22 22 ILE CB C 13 38.823 . . 1 . . . A 22 ILE CB . 19305 1 138 . 1 1 22 22 ILE CD1 C 13 13.261 . . 1 . . . A 22 ILE CD1 . 19305 1 139 . 1 1 22 22 ILE N N 15 123.532 . . 1 . . . A 22 ILE N . 19305 1 140 . 1 1 23 23 SER H H 1 8.826 . . 1 . . . A 23 SER H . 19305 1 141 . 1 1 23 23 SER HG H 1 6.173 . . 1 . . . A 23 SER HG . 19305 1 142 . 1 1 23 23 SER C C 13 178.931 . . 1 . . . A 23 SER C . 19305 1 143 . 1 1 23 23 SER CA C 13 57.297 . . 1 . . . A 23 SER CA . 19305 1 144 . 1 1 23 23 SER CB C 13 65.028 . . 1 . . . A 23 SER CB . 19305 1 145 . 1 1 23 23 SER N N 15 120.415 . . 1 . . . A 23 SER N . 19305 1 146 . 1 1 24 24 GLY H H 1 8.344 . . 1 . . . A 24 GLY H . 19305 1 147 . 1 1 24 24 GLY C C 13 173.968 . . 1 . . . A 24 GLY C . 19305 1 148 . 1 1 24 24 GLY CA C 13 44.986 . . 1 . . . A 24 GLY CA . 19305 1 149 . 1 1 24 24 GLY N N 15 109.637 . . 1 . . . A 24 GLY N . 19305 1 150 . 1 1 25 25 SER H H 1 7.512 . . 1 . . . A 25 SER H . 19305 1 151 . 1 1 25 25 SER HG H 1 6.169 . . 1 . . . A 25 SER HG . 19305 1 152 . 1 1 25 25 SER C C 13 173.083 . . 1 . . . A 25 SER C . 19305 1 153 . 1 1 25 25 SER CA C 13 57.817 . . 1 . . . A 25 SER CA . 19305 1 154 . 1 1 25 25 SER CB C 13 64.378 . . 1 . . . A 25 SER CB . 19305 1 155 . 1 1 25 25 SER N N 15 114.322 . . 1 . . . A 25 SER N . 19305 1 156 . 1 1 26 26 SER H H 1 8.390 . . 1 . . . A 26 SER H . 19305 1 157 . 1 1 26 26 SER C C 13 172.520 . . 1 . . . A 26 SER C . 19305 1 158 . 1 1 26 26 SER CA C 13 54.532 . . 1 . . . A 26 SER CA . 19305 1 159 . 1 1 26 26 SER CB C 13 63.513 . . 1 . . . A 26 SER CB . 19305 1 160 . 1 1 26 26 SER N N 15 112.681 . . 1 . . . A 26 SER N . 19305 1 161 . 1 1 27 27 PRO C C 13 175.326 . . 1 . . . A 27 PRO C . 19305 1 162 . 1 1 27 27 PRO CA C 13 62.891 . . 1 . . . A 27 PRO CA . 19305 1 163 . 1 1 27 27 PRO CB C 13 32.122 . . 1 . . . A 27 PRO CB . 19305 1 164 . 1 1 28 28 ILE H H 1 8.068 . . 1 . . . A 28 ILE H . 19305 1 165 . 1 1 28 28 ILE HD11 H 1 0.873 . . 1 . . . A 28 ILE HD11 . 19305 1 166 . 1 1 28 28 ILE HD12 H 1 0.873 . . 1 . . . A 28 ILE HD12 . 19305 1 167 . 1 1 28 28 ILE HD13 H 1 0.873 . . 1 . . . A 28 ILE HD13 . 19305 1 168 . 1 1 28 28 ILE C C 13 176.830 . . 1 . . . A 28 ILE C . 19305 1 169 . 1 1 28 28 ILE CA C 13 60.928 . . 1 . . . A 28 ILE CA . 19305 1 170 . 1 1 28 28 ILE CB C 13 38.464 . . 1 . . . A 28 ILE CB . 19305 1 171 . 1 1 28 28 ILE CD1 C 13 13.029 . . 1 . . . A 28 ILE CD1 . 19305 1 172 . 1 1 28 28 ILE N N 15 117.805 . . 1 . . . A 28 ILE N . 19305 1 173 . 1 1 29 29 LEU H H 1 8.740 . . 1 . . . A 29 LEU H . 19305 1 174 . 1 1 29 29 LEU HD11 H 1 0.681 . . 2 . . . A 29 LEU HD11 . 19305 1 175 . 1 1 29 29 LEU HD12 H 1 0.681 . . 2 . . . A 29 LEU HD12 . 19305 1 176 . 1 1 29 29 LEU HD13 H 1 0.681 . . 2 . . . A 29 LEU HD13 . 19305 1 177 . 1 1 29 29 LEU HD21 H 1 0.942 . . 2 . . . A 29 LEU HD21 . 19305 1 178 . 1 1 29 29 LEU HD22 H 1 0.942 . . 2 . . . A 29 LEU HD22 . 19305 1 179 . 1 1 29 29 LEU HD23 H 1 0.942 . . 2 . . . A 29 LEU HD23 . 19305 1 180 . 1 1 29 29 LEU C C 13 176.201 . . 1 . . . A 29 LEU C . 19305 1 181 . 1 1 29 29 LEU CA C 13 53.655 . . 1 . . . A 29 LEU CA . 19305 1 182 . 1 1 29 29 LEU CB C 13 46.154 . . 1 . . . A 29 LEU CB . 19305 1 183 . 1 1 29 29 LEU CD1 C 13 26.353 . . 1 . . . A 29 LEU CD1 . 19305 1 184 . 1 1 29 29 LEU CD2 C 13 24.280 . . 1 . . . A 29 LEU CD2 . 19305 1 185 . 1 1 29 29 LEU N N 15 126.813 . . 1 . . . A 29 LEU N . 19305 1 186 . 1 1 30 30 SER H H 1 8.920 . . 1 . . . A 30 SER H . 19305 1 187 . 1 1 30 30 SER CA C 13 58.364 . . 1 . . . A 30 SER CA . 19305 1 188 . 1 1 30 30 SER CB C 13 63.522 . . 1 . . . A 30 SER CB . 19305 1 189 . 1 1 30 30 SER N N 15 118.818 . . 1 . . . A 30 SER N . 19305 1 190 . 1 1 31 31 ILE H H 1 8.291 . . 1 . . . A 31 ILE H . 19305 1 191 . 1 1 31 31 ILE HD11 H 1 0.059 . . 1 . . . A 31 ILE HD11 . 19305 1 192 . 1 1 31 31 ILE HD12 H 1 0.059 . . 1 . . . A 31 ILE HD12 . 19305 1 193 . 1 1 31 31 ILE HD13 H 1 0.059 . . 1 . . . A 31 ILE HD13 . 19305 1 194 . 1 1 31 31 ILE C C 13 176.112 . . 1 . . . A 31 ILE C . 19305 1 195 . 1 1 31 31 ILE CA C 13 58.478 . . 1 . . . A 31 ILE CA . 19305 1 196 . 1 1 31 31 ILE CB C 13 42.961 . . 1 . . . A 31 ILE CB . 19305 1 197 . 1 1 31 31 ILE CD1 C 13 13.496 . . 1 . . . A 31 ILE CD1 . 19305 1 198 . 1 1 31 31 ILE N N 15 119.416 . . 1 . . . A 31 ILE N . 19305 1 199 . 1 1 32 32 THR H H 1 8.908 . . 1 . . . A 32 THR H . 19305 1 200 . 1 1 32 32 THR C C 13 173.764 . . 1 . . . A 32 THR C . 19305 1 201 . 1 1 32 32 THR CA C 13 60.786 . . 1 . . . A 32 THR CA . 19305 1 202 . 1 1 32 32 THR CB C 13 70.836 . . 1 . . . A 32 THR CB . 19305 1 203 . 1 1 32 32 THR N N 15 115.858 . . 1 . . . A 32 THR N . 19305 1 204 . 1 1 33 33 ILE H H 1 8.623 . . 1 . . . A 33 ILE H . 19305 1 205 . 1 1 33 33 ILE HD11 H 1 0.809 . . 1 . . . A 33 ILE HD11 . 19305 1 206 . 1 1 33 33 ILE HD12 H 1 0.809 . . 1 . . . A 33 ILE HD12 . 19305 1 207 . 1 1 33 33 ILE HD13 H 1 0.809 . . 1 . . . A 33 ILE HD13 . 19305 1 208 . 1 1 33 33 ILE C C 13 177.171 . . 1 . . . A 33 ILE C . 19305 1 209 . 1 1 33 33 ILE CA C 13 61.153 . . 1 . . . A 33 ILE CA . 19305 1 210 . 1 1 33 33 ILE CB C 13 39.260 . . 1 . . . A 33 ILE CB . 19305 1 211 . 1 1 33 33 ILE CD1 C 13 13.524 . . 1 . . . A 33 ILE CD1 . 19305 1 212 . 1 1 33 33 ILE N N 15 124.516 . . 1 . . . A 33 ILE N . 19305 1 213 . 1 1 34 34 SER H H 1 8.832 . . 1 . . . A 34 SER H . 19305 1 214 . 1 1 34 34 SER HG H 1 6.167 . . 1 . . . A 34 SER HG . 19305 1 215 . 1 1 34 34 SER C C 13 176.264 . . 1 . . . A 34 SER C . 19305 1 216 . 1 1 34 34 SER CA C 13 58.294 . . 1 . . . A 34 SER CA . 19305 1 217 . 1 1 34 34 SER CB C 13 64.470 . . 1 . . . A 34 SER CB . 19305 1 218 . 1 1 34 34 SER N N 15 123.627 . . 1 . . . A 34 SER N . 19305 1 219 . 1 1 35 35 GLU H H 1 8.838 . . 1 . . . A 35 GLU H . 19305 1 220 . 1 1 35 35 GLU C C 13 176.550 . . 1 . . . A 35 GLU C . 19305 1 221 . 1 1 35 35 GLU CA C 13 59.132 . . 1 . . . A 35 GLU CA . 19305 1 222 . 1 1 35 35 GLU CB C 13 28.634 . . 1 . . . A 35 GLU CB . 19305 1 223 . 1 1 35 35 GLU N N 15 119.589 . . 1 . . . A 35 GLU N . 19305 1 224 . 1 1 36 36 ASP H H 1 7.709 . . 1 . . . A 36 ASP H . 19305 1 225 . 1 1 36 36 ASP C C 13 177.064 . . 1 . . . A 36 ASP C . 19305 1 226 . 1 1 36 36 ASP CA C 13 52.677 . . 1 . . . A 36 ASP CA . 19305 1 227 . 1 1 36 36 ASP CB C 13 39.890 . . 1 . . . A 36 ASP CB . 19305 1 228 . 1 1 36 36 ASP N N 15 114.406 . . 1 . . . A 36 ASP N . 19305 1 229 . 1 1 37 37 GLY H H 1 8.064 . . 1 . . . A 37 GLY H . 19305 1 230 . 1 1 37 37 GLY C C 13 175.396 . . 1 . . . A 37 GLY C . 19305 1 231 . 1 1 37 37 GLY CA C 13 46.784 . . 1 . . . A 37 GLY CA . 19305 1 232 . 1 1 37 37 GLY N N 15 107.447 . . 1 . . . A 37 GLY N . 19305 1 233 . 1 1 38 38 SER H H 1 8.033 . . 1 . . . A 38 SER H . 19305 1 234 . 1 1 38 38 SER C C 13 174.769 . . 1 . . . A 38 SER C . 19305 1 235 . 1 1 38 38 SER CA C 13 58.731 . . 1 . . . A 38 SER CA . 19305 1 236 . 1 1 38 38 SER CB C 13 63.539 . . 1 . . . A 38 SER CB . 19305 1 237 . 1 1 38 38 SER N N 15 116.895 . . 1 . . . A 38 SER N . 19305 1 238 . 1 1 39 39 MET H H 1 9.170 . . 1 . . . A 39 MET H . 19305 1 239 . 1 1 39 39 MET HE1 H 1 1.779 . . 1 . . . A 39 MET HE1 . 19305 1 240 . 1 1 39 39 MET HE2 H 1 1.779 . . 1 . . . A 39 MET HE2 . 19305 1 241 . 1 1 39 39 MET HE3 H 1 1.779 . . 1 . . . A 39 MET HE3 . 19305 1 242 . 1 1 39 39 MET C C 13 176.098 . . 1 . . . A 39 MET C . 19305 1 243 . 1 1 39 39 MET CA C 13 55.144 . . 1 . . . A 39 MET CA . 19305 1 244 . 1 1 39 39 MET CB C 13 34.528 . . 1 . . . A 39 MET CB . 19305 1 245 . 1 1 39 39 MET CE C 13 18.471 . . 1 . . . A 39 MET CE . 19305 1 246 . 1 1 39 39 MET N N 15 125.939 . . 1 . . . A 39 MET N . 19305 1 247 . 1 1 40 40 SER H H 1 8.443 . . 1 . . . A 40 SER H . 19305 1 248 . 1 1 40 40 SER HG H 1 6.060 . . 1 . . . A 40 SER HG . 19305 1 249 . 1 1 40 40 SER C C 13 173.430 . . 1 . . . A 40 SER C . 19305 1 250 . 1 1 40 40 SER CA C 13 57.071 . . 1 . . . A 40 SER CA . 19305 1 251 . 1 1 40 40 SER CB C 13 65.778 . . 1 . . . A 40 SER CB . 19305 1 252 . 1 1 40 40 SER N N 15 114.565 . . 1 . . . A 40 SER N . 19305 1 253 . 1 1 41 41 ILE H H 1 8.910 . . 1 . . . A 41 ILE H . 19305 1 254 . 1 1 41 41 ILE HD11 H 1 0.792 . . 1 . . . A 41 ILE HD11 . 19305 1 255 . 1 1 41 41 ILE HD12 H 1 0.792 . . 1 . . . A 41 ILE HD12 . 19305 1 256 . 1 1 41 41 ILE HD13 H 1 0.792 . . 1 . . . A 41 ILE HD13 . 19305 1 257 . 1 1 41 41 ILE C C 13 177.097 . . 1 . . . A 41 ILE C . 19305 1 258 . 1 1 41 41 ILE CA C 13 62.405 . . 1 . . . A 41 ILE CA . 19305 1 259 . 1 1 41 41 ILE CB C 13 37.829 . . 1 . . . A 41 ILE CB . 19305 1 260 . 1 1 41 41 ILE CD1 C 13 13.887 . . 1 . . . A 41 ILE CD1 . 19305 1 261 . 1 1 41 41 ILE N N 15 124.144 . . 1 . . . A 41 ILE N . 19305 1 262 . 1 1 42 42 LYS H H 1 8.661 . . 1 . . . A 42 LYS H . 19305 1 263 . 1 1 42 42 LYS C C 13 176.844 . . 1 . . . A 42 LYS C . 19305 1 264 . 1 1 42 42 LYS CA C 13 57.101 . . 1 . . . A 42 LYS CA . 19305 1 265 . 1 1 42 42 LYS CB C 13 32.713 . . 1 . . . A 42 LYS CB . 19305 1 266 . 1 1 42 42 LYS N N 15 129.562 . . 1 . . . A 42 LYS N . 19305 1 267 . 1 1 46 46 GLU H H 1 8.296 . . 1 . . . A 46 GLU H . 19305 1 268 . 1 1 47 47 GLU H H 1 8.471 . . 1 . . . A 47 GLU H . 19305 1 269 . 1 1 47 47 GLU C C 13 177.260 . . 1 . . . A 47 GLU C . 19305 1 270 . 1 1 47 47 GLU CA C 13 56.772 . . 1 . . . A 47 GLU CA . 19305 1 271 . 1 1 47 47 GLU CB C 13 29.912 . . 1 . . . A 47 GLU CB . 19305 1 272 . 1 1 47 47 GLU N N 15 122.151 . . 1 . . . A 47 GLU N . 19305 1 273 . 1 1 48 48 GLN H H 1 8.486 . . 1 . . . A 48 GLN H . 19305 1 274 . 1 1 48 48 GLN C C 13 176.917 . . 1 . . . A 48 GLN C . 19305 1 275 . 1 1 48 48 GLN CA C 13 55.839 . . 1 . . . A 48 GLN CA . 19305 1 276 . 1 1 48 48 GLN CB C 13 29.274 . . 1 . . . A 48 GLN CB . 19305 1 277 . 1 1 48 48 GLN N N 15 121.644 . . 1 . . . A 48 GLN N . 19305 1 278 . 1 1 49 49 THR H H 1 8.271 . . 1 . . . A 49 THR H . 19305 1 279 . 1 1 49 49 THR C C 13 175.373 . . 1 . . . A 49 THR C . 19305 1 280 . 1 1 49 49 THR CA C 13 61.987 . . 1 . . . A 49 THR CA . 19305 1 281 . 1 1 49 49 THR CB C 13 69.915 . . 1 . . . A 49 THR CB . 19305 1 282 . 1 1 49 49 THR N N 15 115.991 . . 1 . . . A 49 THR N . 19305 1 283 . 1 1 50 50 LEU H H 1 8.387 . . 1 . . . A 50 LEU H . 19305 1 284 . 1 1 50 50 LEU HD11 H 1 0.879 . . 2 . . . A 50 LEU HD11 . 19305 1 285 . 1 1 50 50 LEU HD12 H 1 0.879 . . 2 . . . A 50 LEU HD12 . 19305 1 286 . 1 1 50 50 LEU HD13 H 1 0.879 . . 2 . . . A 50 LEU HD13 . 19305 1 287 . 1 1 50 50 LEU HD21 H 1 0.824 . . 2 . . . A 50 LEU HD21 . 19305 1 288 . 1 1 50 50 LEU HD22 H 1 0.824 . . 2 . . . A 50 LEU HD22 . 19305 1 289 . 1 1 50 50 LEU HD23 H 1 0.824 . . 2 . . . A 50 LEU HD23 . 19305 1 290 . 1 1 50 50 LEU C C 13 178.744 . . 1 . . . A 50 LEU C . 19305 1 291 . 1 1 50 50 LEU CA C 13 55.600 . . 1 . . . A 50 LEU CA . 19305 1 292 . 1 1 50 50 LEU CB C 13 41.789 . . 1 . . . A 50 LEU CB . 19305 1 293 . 1 1 50 50 LEU CD1 C 13 24.771 . . 1 . . . A 50 LEU CD1 . 19305 1 294 . 1 1 50 50 LEU CD2 C 13 23.317 . . 1 . . . A 50 LEU CD2 . 19305 1 295 . 1 1 50 50 LEU N N 15 124.864 . . 1 . . . A 50 LEU N . 19305 1 296 . 1 1 51 51 GLY H H 1 8.442 . . 1 . . . A 51 GLY H . 19305 1 297 . 1 1 51 51 GLY C C 13 175.578 . . 1 . . . A 51 GLY C . 19305 1 298 . 1 1 51 51 GLY CA C 13 45.461 . . 1 . . . A 51 GLY CA . 19305 1 299 . 1 1 51 51 GLY N N 15 109.791 . . 1 . . . A 51 GLY N . 19305 1 300 . 1 1 54 54 GLY C C 13 175.240 . . 1 . . . A 54 GLY C . 19305 1 301 . 1 1 54 54 GLY CA C 13 44.919 . . 1 . . . A 54 GLY CA . 19305 1 302 . 1 1 55 55 SER H H 1 8.364 . . 1 . . . A 55 SER H . 19305 1 303 . 1 1 55 55 SER C C 13 176.034 . . 1 . . . A 55 SER C . 19305 1 304 . 1 1 55 55 SER CA C 13 58.579 . . 1 . . . A 55 SER CA . 19305 1 305 . 1 1 55 55 SER CB C 13 63.944 . . 1 . . . A 55 SER CB . 19305 1 306 . 1 1 55 55 SER N N 15 115.566 . . 1 . . . A 55 SER N . 19305 1 307 . 1 1 56 56 GLY H H 1 8.533 . . 1 . . . A 56 GLY H . 19305 1 308 . 1 1 56 56 GLY C C 13 175.569 . . 1 . . . A 56 GLY C . 19305 1 309 . 1 1 56 56 GLY CA C 13 45.599 . . 1 . . . A 56 GLY CA . 19305 1 310 . 1 1 56 56 GLY N N 15 110.809 . . 1 . . . A 56 GLY N . 19305 1 311 . 1 1 59 59 GLY C C 13 174.320 . . 1 . . . A 59 GLY C . 19305 1 312 . 1 1 59 59 GLY CA C 13 45.298 . . 1 . . . A 59 GLY CA . 19305 1 313 . 1 1 60 60 GLU H H 1 8.309 . . 1 . . . A 60 GLU H . 19305 1 314 . 1 1 60 60 GLU C C 13 177.130 . . 1 . . . A 60 GLU C . 19305 1 315 . 1 1 60 60 GLU CA C 13 56.817 . . 1 . . . A 60 GLU CA . 19305 1 316 . 1 1 60 60 GLU CB C 13 29.884 . . 1 . . . A 60 GLU CB . 19305 1 317 . 1 1 60 60 GLU N N 15 121.154 . . 1 . . . A 60 GLU N . 19305 1 318 . 1 1 61 61 PHE H H 1 8.336 . . 1 . . . A 61 PHE H . 19305 1 319 . 1 1 61 61 PHE C C 13 176.283 . . 1 . . . A 61 PHE C . 19305 1 320 . 1 1 61 61 PHE CA C 13 57.649 . . 1 . . . A 61 PHE CA . 19305 1 321 . 1 1 61 61 PHE CB C 13 39.121 . . 1 . . . A 61 PHE CB . 19305 1 322 . 1 1 61 61 PHE N N 15 120.679 . . 1 . . . A 61 PHE N . 19305 1 323 . 1 1 62 62 ALA H H 1 8.117 . . 1 . . . A 62 ALA H . 19305 1 324 . 1 1 62 62 ALA C C 13 178.416 . . 1 . . . A 62 ALA C . 19305 1 325 . 1 1 62 62 ALA CA C 13 52.718 . . 1 . . . A 62 ALA CA . 19305 1 326 . 1 1 62 62 ALA CB C 13 19.000 . . 1 . . . A 62 ALA CB . 19305 1 327 . 1 1 62 62 ALA N N 15 126.042 . . 1 . . . A 62 ALA N . 19305 1 328 . 1 1 63 63 GLY H H 1 7.633 . . 1 . . . A 63 GLY H . 19305 1 329 . 1 1 63 63 GLY C C 13 174.354 . . 1 . . . A 63 GLY C . 19305 1 330 . 1 1 63 63 GLY CA C 13 45.255 . . 1 . . . A 63 GLY CA . 19305 1 331 . 1 1 63 63 GLY N N 15 107.177 . . 1 . . . A 63 GLY N . 19305 1 332 . 1 1 64 64 VAL H H 1 7.828 . . 1 . . . A 64 VAL H . 19305 1 333 . 1 1 64 64 VAL HG11 H 1 0.586 . . 2 . . . A 64 VAL HG11 . 19305 1 334 . 1 1 64 64 VAL HG12 H 1 0.586 . . 2 . . . A 64 VAL HG12 . 19305 1 335 . 1 1 64 64 VAL HG13 H 1 0.586 . . 2 . . . A 64 VAL HG13 . 19305 1 336 . 1 1 64 64 VAL HG21 H 1 0.760 . . 2 . . . A 64 VAL HG21 . 19305 1 337 . 1 1 64 64 VAL HG22 H 1 0.760 . . 2 . . . A 64 VAL HG22 . 19305 1 338 . 1 1 64 64 VAL HG23 H 1 0.760 . . 2 . . . A 64 VAL HG23 . 19305 1 339 . 1 1 64 64 VAL C C 13 176.436 . . 1 . . . A 64 VAL C . 19305 1 340 . 1 1 64 64 VAL CA C 13 62.228 . . 1 . . . A 64 VAL CA . 19305 1 341 . 1 1 64 64 VAL CB C 13 32.332 . . 1 . . . A 64 VAL CB . 19305 1 342 . 1 1 64 64 VAL CG1 C 13 20.840 . . 1 . . . A 64 VAL CG1 . 19305 1 343 . 1 1 64 64 VAL CG2 C 13 20.407 . . 1 . . . A 64 VAL CG2 . 19305 1 344 . 1 1 64 64 VAL N N 15 119.038 . . 1 . . . A 64 VAL N . 19305 1 345 . 1 1 65 65 LEU H H 1 8.108 . . 1 . . . A 65 LEU H . 19305 1 346 . 1 1 65 65 LEU HD11 H 1 0.776 . . 2 . . . A 65 LEU HD11 . 19305 1 347 . 1 1 65 65 LEU HD12 H 1 0.776 . . 2 . . . A 65 LEU HD12 . 19305 1 348 . 1 1 65 65 LEU HD13 H 1 0.776 . . 2 . . . A 65 LEU HD13 . 19305 1 349 . 1 1 65 65 LEU HD21 H 1 0.728 . . 2 . . . A 65 LEU HD21 . 19305 1 350 . 1 1 65 65 LEU HD22 H 1 0.728 . . 2 . . . A 65 LEU HD22 . 19305 1 351 . 1 1 65 65 LEU HD23 H 1 0.728 . . 2 . . . A 65 LEU HD23 . 19305 1 352 . 1 1 65 65 LEU C C 13 177.003 . . 1 . . . A 65 LEU C . 19305 1 353 . 1 1 65 65 LEU CA C 13 54.757 . . 1 . . . A 65 LEU CA . 19305 1 354 . 1 1 65 65 LEU CB C 13 41.759 . . 1 . . . A 65 LEU CB . 19305 1 355 . 1 1 65 65 LEU CD1 C 13 24.828 . . 1 . . . A 65 LEU CD1 . 19305 1 356 . 1 1 65 65 LEU CD2 C 13 23.395 . . 1 . . . A 65 LEU CD2 . 19305 1 357 . 1 1 65 65 LEU N N 15 125.286 . . 1 . . . A 65 LEU N . 19305 1 358 . 1 1 66 66 TRP H H 1 7.952 . . 1 . . . A 66 TRP H . 19305 1 359 . 1 1 66 66 TRP HE1 H 1 10.042 . . 1 . . . A 66 TRP HE1 . 19305 1 360 . 1 1 66 66 TRP C C 13 176.126 . . 1 . . . A 66 TRP C . 19305 1 361 . 1 1 66 66 TRP CA C 13 56.961 . . 1 . . . A 66 TRP CA . 19305 1 362 . 1 1 66 66 TRP CB C 13 29.776 . . 1 . . . A 66 TRP CB . 19305 1 363 . 1 1 66 66 TRP N N 15 121.659 . . 1 . . . A 66 TRP N . 19305 1 364 . 1 1 66 66 TRP NE1 N 15 128.987 . . 1 . . . A 66 TRP NE1 . 19305 1 365 . 1 1 67 67 ASP H H 1 8.266 . . 1 . . . A 67 ASP H . 19305 1 366 . 1 1 67 67 ASP C C 13 176.127 . . 1 . . . A 67 ASP C . 19305 1 367 . 1 1 67 67 ASP CA C 13 54.200 . . 1 . . . A 67 ASP CA . 19305 1 368 . 1 1 67 67 ASP CB C 13 41.457 . . 1 . . . A 67 ASP CB . 19305 1 369 . 1 1 67 67 ASP N N 15 121.666 . . 1 . . . A 67 ASP N . 19305 1 370 . 1 1 68 68 VAL H H 1 7.954 . . 1 . . . A 68 VAL H . 19305 1 371 . 1 1 68 68 VAL HG11 H 1 0.915 . . 2 . . . A 68 VAL HG11 . 19305 1 372 . 1 1 68 68 VAL HG12 H 1 0.915 . . 2 . . . A 68 VAL HG12 . 19305 1 373 . 1 1 68 68 VAL HG13 H 1 0.915 . . 2 . . . A 68 VAL HG13 . 19305 1 374 . 1 1 68 68 VAL HG21 H 1 0.857 . . 2 . . . A 68 VAL HG21 . 19305 1 375 . 1 1 68 68 VAL HG22 H 1 0.857 . . 2 . . . A 68 VAL HG22 . 19305 1 376 . 1 1 68 68 VAL HG23 H 1 0.857 . . 2 . . . A 68 VAL HG23 . 19305 1 377 . 1 1 68 68 VAL C C 13 175.255 . . 1 . . . A 68 VAL C . 19305 1 378 . 1 1 68 68 VAL CA C 13 59.916 . . 1 . . . A 68 VAL CA . 19305 1 379 . 1 1 68 68 VAL CB C 13 32.229 . . 1 . . . A 68 VAL CB . 19305 1 380 . 1 1 68 68 VAL CG1 C 13 21.020 . . 1 . . . A 68 VAL CG1 . 19305 1 381 . 1 1 68 68 VAL CG2 C 13 20.184 . . 1 . . . A 68 VAL CG2 . 19305 1 382 . 1 1 68 68 VAL N N 15 121.036 . . 1 . . . A 68 VAL N . 19305 1 383 . 1 1 69 69 PRO C C 13 177.494 . . 1 . . . A 69 PRO C . 19305 1 384 . 1 1 69 69 PRO CA C 13 63.246 . . 1 . . . A 69 PRO CA . 19305 1 385 . 1 1 69 69 PRO CB C 13 31.634 . . 1 . . . A 69 PRO CB . 19305 1 386 . 1 1 70 70 SER H H 1 8.402 . . 1 . . . A 70 SER H . 19305 1 387 . 1 1 70 70 SER C C 13 172.881 . . 1 . . . A 70 SER C . 19305 1 388 . 1 1 70 70 SER CA C 13 56.807 . . 1 . . . A 70 SER CA . 19305 1 389 . 1 1 70 70 SER CB C 13 63.403 . . 1 . . . A 70 SER CB . 19305 1 390 . 1 1 70 70 SER N N 15 117.420 . . 1 . . . A 70 SER N . 19305 1 391 . 1 1 73 73 PRO C C 13 177.762 . . 1 . . . A 73 PRO C . 19305 1 392 . 1 1 73 73 PRO CA C 13 63.000 . . 1 . . . A 73 PRO CA . 19305 1 393 . 1 1 73 73 PRO CB C 13 31.595 . . 1 . . . A 73 PRO CB . 19305 1 394 . 1 1 74 74 VAL H H 1 8.187 . . 1 . . . A 74 VAL H . 19305 1 395 . 1 1 74 74 VAL HG11 H 1 0.919 . . 2 . . . A 74 VAL HG11 . 19305 1 396 . 1 1 74 74 VAL HG12 H 1 0.919 . . 2 . . . A 74 VAL HG12 . 19305 1 397 . 1 1 74 74 VAL HG13 H 1 0.919 . . 2 . . . A 74 VAL HG13 . 19305 1 398 . 1 1 74 74 VAL HG21 H 1 0.929 . . 2 . . . A 74 VAL HG21 . 19305 1 399 . 1 1 74 74 VAL HG22 H 1 0.929 . . 2 . . . A 74 VAL HG22 . 19305 1 400 . 1 1 74 74 VAL HG23 H 1 0.929 . . 2 . . . A 74 VAL HG23 . 19305 1 401 . 1 1 74 74 VAL C C 13 177.459 . . 1 . . . A 74 VAL C . 19305 1 402 . 1 1 74 74 VAL CA C 13 62.384 . . 1 . . . A 74 VAL CA . 19305 1 403 . 1 1 74 74 VAL CB C 13 32.410 . . 1 . . . A 74 VAL CB . 19305 1 404 . 1 1 74 74 VAL CG1 C 13 21.015 . . 1 . . . A 74 VAL CG1 . 19305 1 405 . 1 1 74 74 VAL CG2 C 13 20.347 . . 1 . . . A 74 VAL CG2 . 19305 1 406 . 1 1 74 74 VAL N N 15 119.837 . . 1 . . . A 74 VAL N . 19305 1 407 . 1 1 75 75 GLY H H 1 8.430 . . 1 . . . A 75 GLY H . 19305 1 408 . 1 1 75 75 GLY C C 13 174.507 . . 1 . . . A 75 GLY C . 19305 1 409 . 1 1 75 75 GLY CA C 13 45.145 . . 1 . . . A 75 GLY CA . 19305 1 410 . 1 1 75 75 GLY N N 15 112.072 . . 1 . . . A 75 GLY N . 19305 1 411 . 1 1 76 76 LYS H H 1 8.207 . . 1 . . . A 76 LYS H . 19305 1 412 . 1 1 76 76 LYS C C 13 177.041 . . 1 . . . A 76 LYS C . 19305 1 413 . 1 1 76 76 LYS CA C 13 56.142 . . 1 . . . A 76 LYS CA . 19305 1 414 . 1 1 76 76 LYS CB C 13 32.895 . . 1 . . . A 76 LYS CB . 19305 1 415 . 1 1 76 76 LYS N N 15 121.004 . . 1 . . . A 76 LYS N . 19305 1 416 . 1 1 77 77 ALA H H 1 8.431 . . 1 . . . A 77 ALA H . 19305 1 417 . 1 1 77 77 ALA C C 13 178.111 . . 1 . . . A 77 ALA C . 19305 1 418 . 1 1 77 77 ALA CA C 13 52.860 . . 1 . . . A 77 ALA CA . 19305 1 419 . 1 1 77 77 ALA CB C 13 18.986 . . 1 . . . A 77 ALA CB . 19305 1 420 . 1 1 77 77 ALA N N 15 124.982 . . 1 . . . A 77 ALA N . 19305 1 421 . 1 1 79 79 LEU HD11 H 1 0.370 . . 2 . . . A 79 LEU HD11 . 19305 1 422 . 1 1 79 79 LEU HD12 H 1 0.370 . . 2 . . . A 79 LEU HD12 . 19305 1 423 . 1 1 79 79 LEU HD13 H 1 0.370 . . 2 . . . A 79 LEU HD13 . 19305 1 424 . 1 1 79 79 LEU HD21 H 1 0.113 . . 2 . . . A 79 LEU HD21 . 19305 1 425 . 1 1 79 79 LEU HD22 H 1 0.113 . . 2 . . . A 79 LEU HD22 . 19305 1 426 . 1 1 79 79 LEU HD23 H 1 0.113 . . 2 . . . A 79 LEU HD23 . 19305 1 427 . 1 1 79 79 LEU CD1 C 13 24.628 . . 1 . . . A 79 LEU CD1 . 19305 1 428 . 1 1 79 79 LEU CD2 C 13 23.494 . . 1 . . . A 79 LEU CD2 . 19305 1 429 . 1 1 81 81 ASP H H 1 7.783 . . 1 . . . A 81 ASP H . 19305 1 430 . 1 1 81 81 ASP C C 13 177.906 . . 1 . . . A 81 ASP C . 19305 1 431 . 1 1 81 81 ASP CA C 13 55.828 . . 1 . . . A 81 ASP CA . 19305 1 432 . 1 1 81 81 ASP CB C 13 40.359 . . 1 . . . A 81 ASP CB . 19305 1 433 . 1 1 81 81 ASP N N 15 119.416 . . 1 . . . A 81 ASP N . 19305 1 434 . 1 1 82 82 GLY H H 1 8.798 . . 1 . . . A 82 GLY H . 19305 1 435 . 1 1 82 82 GLY C C 13 172.007 . . 1 . . . A 82 GLY C . 19305 1 436 . 1 1 82 82 GLY CA C 13 45.403 . . 1 . . . A 82 GLY CA . 19305 1 437 . 1 1 82 82 GLY N N 15 107.560 . . 1 . . . A 82 GLY N . 19305 1 438 . 1 1 83 83 ALA H H 1 9.377 . . 1 . . . A 83 ALA H . 19305 1 439 . 1 1 83 83 ALA C C 13 177.344 . . 1 . . . A 83 ALA C . 19305 1 440 . 1 1 83 83 ALA CA C 13 50.920 . . 1 . . . A 83 ALA CA . 19305 1 441 . 1 1 83 83 ALA CB C 13 19.604 . . 1 . . . A 83 ALA CB . 19305 1 442 . 1 1 83 83 ALA N N 15 122.533 . . 1 . . . A 83 ALA N . 19305 1 443 . 1 1 84 84 TYR H H 1 9.506 . . 1 . . . A 84 TYR H . 19305 1 444 . 1 1 84 84 TYR C C 13 175.579 . . 1 . . . A 84 TYR C . 19305 1 445 . 1 1 84 84 TYR CA C 13 57.131 . . 1 . . . A 84 TYR CA . 19305 1 446 . 1 1 84 84 TYR CB C 13 42.788 . . 1 . . . A 84 TYR CB . 19305 1 447 . 1 1 84 84 TYR N N 15 122.717 . . 1 . . . A 84 TYR N . 19305 1 448 . 1 1 85 85 ARG H H 1 9.170 . . 1 . . . A 85 ARG H . 19305 1 449 . 1 1 85 85 ARG C C 13 175.587 . . 1 . . . A 85 ARG C . 19305 1 450 . 1 1 85 85 ARG CA C 13 55.330 . . 1 . . . A 85 ARG CA . 19305 1 451 . 1 1 85 85 ARG CB C 13 32.676 . . 1 . . . A 85 ARG CB . 19305 1 452 . 1 1 85 85 ARG N N 15 116.594 . . 1 . . . A 85 ARG N . 19305 1 453 . 1 1 86 86 ILE H H 1 8.816 . . 1 . . . A 86 ILE H . 19305 1 454 . 1 1 86 86 ILE HD11 H 1 0.689 . . 1 . . . A 86 ILE HD11 . 19305 1 455 . 1 1 86 86 ILE HD12 H 1 0.689 . . 1 . . . A 86 ILE HD12 . 19305 1 456 . 1 1 86 86 ILE HD13 H 1 0.689 . . 1 . . . A 86 ILE HD13 . 19305 1 457 . 1 1 86 86 ILE C C 13 176.096 . . 1 . . . A 86 ILE C . 19305 1 458 . 1 1 86 86 ILE CA C 13 61.131 . . 1 . . . A 86 ILE CA . 19305 1 459 . 1 1 86 86 ILE CB C 13 38.654 . . 1 . . . A 86 ILE CB . 19305 1 460 . 1 1 86 86 ILE CD1 C 13 15.045 . . 1 . . . A 86 ILE CD1 . 19305 1 461 . 1 1 86 86 ILE N N 15 121.076 . . 1 . . . A 86 ILE N . 19305 1 462 . 1 1 87 87 LYS H H 1 9.562 . . 1 . . . A 87 LYS H . 19305 1 463 . 1 1 87 87 LYS C C 13 174.688 . . 1 . . . A 87 LYS C . 19305 1 464 . 1 1 87 87 LYS CA C 13 54.547 . . 1 . . . A 87 LYS CA . 19305 1 465 . 1 1 87 87 LYS CB C 13 35.732 . . 1 . . . A 87 LYS CB . 19305 1 466 . 1 1 87 87 LYS N N 15 126.301 . . 1 . . . A 87 LYS N . 19305 1 467 . 1 1 88 88 GLN H H 1 9.180 . . 1 . . . A 88 GLN H . 19305 1 468 . 1 1 88 88 GLN HE21 H 1 7.481 . . 2 . . . A 88 GLN HE21 . 19305 1 469 . 1 1 88 88 GLN HE22 H 1 6.757 . . 2 . . . A 88 GLN HE22 . 19305 1 470 . 1 1 88 88 GLN C C 13 176.135 . . 1 . . . A 88 GLN C . 19305 1 471 . 1 1 88 88 GLN CA C 13 54.389 . . 1 . . . A 88 GLN CA . 19305 1 472 . 1 1 88 88 GLN CB C 13 32.781 . . 1 . . . A 88 GLN CB . 19305 1 473 . 1 1 88 88 GLN N N 15 121.343 . . 1 . . . A 88 GLN N . 19305 1 474 . 1 1 88 88 GLN NE2 N 15 110.940 . . 1 . . . A 88 GLN NE2 . 19305 1 475 . 1 1 89 89 LYS H H 1 9.184 . . 1 . . . A 89 LYS H . 19305 1 476 . 1 1 89 89 LYS C C 13 176.300 . . 1 . . . A 89 LYS C . 19305 1 477 . 1 1 89 89 LYS CA C 13 57.509 . . 1 . . . A 89 LYS CA . 19305 1 478 . 1 1 89 89 LYS CB C 13 32.282 . . 1 . . . A 89 LYS CB . 19305 1 479 . 1 1 89 89 LYS N N 15 131.180 . . 1 . . . A 89 LYS N . 19305 1 480 . 1 1 90 90 GLY H H 1 7.976 . . 1 . . . A 90 GLY H . 19305 1 481 . 1 1 90 90 GLY C C 13 175.100 . . 1 . . . A 90 GLY C . 19305 1 482 . 1 1 90 90 GLY CA C 13 44.353 . . 1 . . . A 90 GLY CA . 19305 1 483 . 1 1 90 90 GLY N N 15 115.574 . . 1 . . . A 90 GLY N . 19305 1 484 . 1 1 91 91 ILE H H 1 8.412 . . 1 . . . A 91 ILE H . 19305 1 485 . 1 1 91 91 ILE HD11 H 1 0.817 . . 1 . . . A 91 ILE HD11 . 19305 1 486 . 1 1 91 91 ILE HD12 H 1 0.817 . . 1 . . . A 91 ILE HD12 . 19305 1 487 . 1 1 91 91 ILE HD13 H 1 0.817 . . 1 . . . A 91 ILE HD13 . 19305 1 488 . 1 1 91 91 ILE C C 13 176.607 . . 1 . . . A 91 ILE C . 19305 1 489 . 1 1 91 91 ILE CA C 13 58.446 . . 1 . . . A 91 ILE CA . 19305 1 490 . 1 1 91 91 ILE CB C 13 37.677 . . 1 . . . A 91 ILE CB . 19305 1 491 . 1 1 91 91 ILE CD1 C 13 12.854 . . 1 . . . A 91 ILE CD1 . 19305 1 492 . 1 1 91 91 ILE N N 15 120.578 . . 1 . . . A 91 ILE N . 19305 1 493 . 1 1 92 92 LEU H H 1 8.300 . . 1 . . . A 92 LEU H . 19305 1 494 . 1 1 92 92 LEU HD11 H 1 0.817 . . 2 . . . A 92 LEU HD11 . 19305 1 495 . 1 1 92 92 LEU HD12 H 1 0.817 . . 2 . . . A 92 LEU HD12 . 19305 1 496 . 1 1 92 92 LEU HD13 H 1 0.817 . . 2 . . . A 92 LEU HD13 . 19305 1 497 . 1 1 92 92 LEU HD21 H 1 0.791 . . 2 . . . A 92 LEU HD21 . 19305 1 498 . 1 1 92 92 LEU HD22 H 1 0.791 . . 2 . . . A 92 LEU HD22 . 19305 1 499 . 1 1 92 92 LEU HD23 H 1 0.791 . . 2 . . . A 92 LEU HD23 . 19305 1 500 . 1 1 92 92 LEU C C 13 177.453 . . 1 . . . A 92 LEU C . 19305 1 501 . 1 1 92 92 LEU CA C 13 54.556 . . 1 . . . A 92 LEU CA . 19305 1 502 . 1 1 92 92 LEU CB C 13 41.478 . . 1 . . . A 92 LEU CB . 19305 1 503 . 1 1 92 92 LEU CD1 C 13 24.951 . . 1 . . . A 92 LEU CD1 . 19305 1 504 . 1 1 92 92 LEU CD2 C 13 22.487 . . 1 . . . A 92 LEU CD2 . 19305 1 505 . 1 1 92 92 LEU N N 15 118.690 . . 1 . . . A 92 LEU N . 19305 1 506 . 1 1 93 93 GLY H H 1 7.405 . . 1 . . . A 93 GLY H . 19305 1 507 . 1 1 93 93 GLY C C 13 174.004 . . 1 . . . A 93 GLY C . 19305 1 508 . 1 1 93 93 GLY CA C 13 44.548 . . 1 . . . A 93 GLY CA . 19305 1 509 . 1 1 93 93 GLY N N 15 107.203 . . 1 . . . A 93 GLY N . 19305 1 510 . 1 1 94 94 TYR H H 1 8.964 . . 1 . . . A 94 TYR H . 19305 1 511 . 1 1 94 94 TYR C C 13 177.338 . . 1 . . . A 94 TYR C . 19305 1 512 . 1 1 94 94 TYR CA C 13 58.629 . . 1 . . . A 94 TYR CA . 19305 1 513 . 1 1 94 94 TYR CB C 13 40.670 . . 1 . . . A 94 TYR CB . 19305 1 514 . 1 1 94 94 TYR N N 15 120.715 . . 1 . . . A 94 TYR N . 19305 1 515 . 1 1 95 95 SER H H 1 8.603 . . 1 . . . A 95 SER H . 19305 1 516 . 1 1 95 95 SER C C 13 174.208 . . 1 . . . A 95 SER C . 19305 1 517 . 1 1 95 95 SER CA C 13 57.526 . . 1 . . . A 95 SER CA . 19305 1 518 . 1 1 95 95 SER CB C 13 65.490 . . 1 . . . A 95 SER CB . 19305 1 519 . 1 1 95 95 SER N N 15 115.389 . . 1 . . . A 95 SER N . 19305 1 520 . 1 1 96 96 GLN H H 1 9.368 . . 1 . . . A 96 GLN H . 19305 1 521 . 1 1 96 96 GLN CA C 13 56.214 . . 1 . . . A 96 GLN CA . 19305 1 522 . 1 1 96 96 GLN CB C 13 28.207 . . 1 . . . A 96 GLN CB . 19305 1 523 . 1 1 96 96 GLN N N 15 125.159 . . 1 . . . A 96 GLN N . 19305 1 524 . 1 1 97 97 ILE H H 1 8.646 . . 1 . . . A 97 ILE H . 19305 1 525 . 1 1 97 97 ILE HD11 H 1 0.753 . . 1 . . . A 97 ILE HD11 . 19305 1 526 . 1 1 97 97 ILE HD12 H 1 0.753 . . 1 . . . A 97 ILE HD12 . 19305 1 527 . 1 1 97 97 ILE HD13 H 1 0.753 . . 1 . . . A 97 ILE HD13 . 19305 1 528 . 1 1 97 97 ILE C C 13 175.406 . . 1 . . . A 97 ILE C . 19305 1 529 . 1 1 97 97 ILE CA C 13 60.743 . . 1 . . . A 97 ILE CA . 19305 1 530 . 1 1 97 97 ILE CB C 13 38.883 . . 1 . . . A 97 ILE CB . 19305 1 531 . 1 1 97 97 ILE CD1 C 13 14.891 . . 1 . . . A 97 ILE CD1 . 19305 1 532 . 1 1 97 97 ILE N N 15 119.920 . . 1 . . . A 97 ILE N . 19305 1 533 . 1 1 98 98 GLY H H 1 7.696 . . 1 . . . A 98 GLY H . 19305 1 534 . 1 1 98 98 GLY C C 13 171.754 . . 1 . . . A 98 GLY C . 19305 1 535 . 1 1 98 98 GLY CA C 13 46.304 . . 1 . . . A 98 GLY CA . 19305 1 536 . 1 1 98 98 GLY N N 15 107.772 . . 1 . . . A 98 GLY N . 19305 1 537 . 1 1 99 99 ALA H H 1 9.138 . . 1 . . . A 99 ALA H . 19305 1 538 . 1 1 99 99 ALA C C 13 176.061 . . 1 . . . A 99 ALA C . 19305 1 539 . 1 1 99 99 ALA CA C 13 50.975 . . 1 . . . A 99 ALA CA . 19305 1 540 . 1 1 99 99 ALA CB C 13 23.502 . . 1 . . . A 99 ALA CB . 19305 1 541 . 1 1 99 99 ALA N N 15 123.594 . . 1 . . . A 99 ALA N . 19305 1 542 . 1 1 100 100 GLY H H 1 8.789 . . 1 . . . A 100 GLY H . 19305 1 543 . 1 1 100 100 GLY C C 13 173.928 . . 1 . . . A 100 GLY C . 19305 1 544 . 1 1 100 100 GLY CA C 13 46.905 . . 1 . . . A 100 GLY CA . 19305 1 545 . 1 1 100 100 GLY N N 15 104.159 . . 1 . . . A 100 GLY N . 19305 1 546 . 1 1 101 101 VAL H H 1 8.390 . . 1 . . . A 101 VAL H . 19305 1 547 . 1 1 101 101 VAL HG11 H 1 0.829 . . 2 . . . A 101 VAL HG11 . 19305 1 548 . 1 1 101 101 VAL HG12 H 1 0.829 . . 2 . . . A 101 VAL HG12 . 19305 1 549 . 1 1 101 101 VAL HG13 H 1 0.829 . . 2 . . . A 101 VAL HG13 . 19305 1 550 . 1 1 101 101 VAL HG21 H 1 0.902 . . 2 . . . A 101 VAL HG21 . 19305 1 551 . 1 1 101 101 VAL HG22 H 1 0.902 . . 2 . . . A 101 VAL HG22 . 19305 1 552 . 1 1 101 101 VAL HG23 H 1 0.902 . . 2 . . . A 101 VAL HG23 . 19305 1 553 . 1 1 101 101 VAL C C 13 175.575 . . 1 . . . A 101 VAL C . 19305 1 554 . 1 1 101 101 VAL CA C 13 59.960 . . 1 . . . A 101 VAL CA . 19305 1 555 . 1 1 101 101 VAL CB C 13 36.539 . . 1 . . . A 101 VAL CB . 19305 1 556 . 1 1 101 101 VAL CG1 C 13 21.903 . . 1 . . . A 101 VAL CG1 . 19305 1 557 . 1 1 101 101 VAL CG2 C 13 22.116 . . 1 . . . A 101 VAL CG2 . 19305 1 558 . 1 1 101 101 VAL N N 15 115.725 . . 1 . . . A 101 VAL N . 19305 1 559 . 1 1 102 102 TYR H H 1 10.090 . . 1 . . . A 102 TYR H . 19305 1 560 . 1 1 102 102 TYR C C 13 175.713 . . 1 . . . A 102 TYR C . 19305 1 561 . 1 1 102 102 TYR CA C 13 57.449 . . 1 . . . A 102 TYR CA . 19305 1 562 . 1 1 102 102 TYR CB C 13 41.243 . . 1 . . . A 102 TYR CB . 19305 1 563 . 1 1 102 102 TYR N N 15 134.432 . . 1 . . . A 102 TYR N . 19305 1 564 . 1 1 103 103 LYS H H 1 8.975 . . 1 . . . A 103 LYS H . 19305 1 565 . 1 1 103 103 LYS C C 13 175.474 . . 1 . . . A 103 LYS C . 19305 1 566 . 1 1 103 103 LYS CA C 13 56.447 . . 1 . . . A 103 LYS CA . 19305 1 567 . 1 1 103 103 LYS CB C 13 36.408 . . 1 . . . A 103 LYS CB . 19305 1 568 . 1 1 103 103 LYS N N 15 127.768 . . 1 . . . A 103 LYS N . 19305 1 569 . 1 1 104 104 GLU H H 1 9.303 . . 1 . . . A 104 GLU H . 19305 1 570 . 1 1 104 104 GLU C C 13 177.314 . . 1 . . . A 104 GLU C . 19305 1 571 . 1 1 104 104 GLU CA C 13 56.763 . . 1 . . . A 104 GLU CA . 19305 1 572 . 1 1 104 104 GLU CB C 13 27.964 . . 1 . . . A 104 GLU CB . 19305 1 573 . 1 1 104 104 GLU N N 15 126.073 . . 1 . . . A 104 GLU N . 19305 1 574 . 1 1 105 105 GLY H H 1 8.586 . . 1 . . . A 105 GLY H . 19305 1 575 . 1 1 105 105 GLY C C 13 174.420 . . 1 . . . A 105 GLY C . 19305 1 576 . 1 1 105 105 GLY CA C 13 45.847 . . 1 . . . A 105 GLY CA . 19305 1 577 . 1 1 105 105 GLY N N 15 104.651 . . 1 . . . A 105 GLY N . 19305 1 578 . 1 1 106 106 THR H H 1 7.478 . . 1 . . . A 106 THR H . 19305 1 579 . 1 1 106 106 THR C C 13 172.846 . . 1 . . . A 106 THR C . 19305 1 580 . 1 1 106 106 THR CA C 13 60.955 . . 1 . . . A 106 THR CA . 19305 1 581 . 1 1 106 106 THR CB C 13 71.878 . . 1 . . . A 106 THR CB . 19305 1 582 . 1 1 106 106 THR N N 15 117.019 . . 1 . . . A 106 THR N . 19305 1 583 . 1 1 107 107 PHE H H 1 9.007 . . 1 . . . A 107 PHE H . 19305 1 584 . 1 1 107 107 PHE C C 13 173.267 . . 1 . . . A 107 PHE C . 19305 1 585 . 1 1 107 107 PHE CA C 13 57.375 . . 1 . . . A 107 PHE CA . 19305 1 586 . 1 1 107 107 PHE CB C 13 40.046 . . 1 . . . A 107 PHE CB . 19305 1 587 . 1 1 107 107 PHE N N 15 126.127 . . 1 . . . A 107 PHE N . 19305 1 588 . 1 1 108 108 HIS H H 1 7.972 . . 1 . . . A 108 HIS H . 19305 1 589 . 1 1 108 108 HIS C C 13 174.178 . . 1 . . . A 108 HIS C . 19305 1 590 . 1 1 108 108 HIS CA C 13 55.778 . . 1 . . . A 108 HIS CA . 19305 1 591 . 1 1 108 108 HIS CB C 13 30.587 . . 1 . . . A 108 HIS CB . 19305 1 592 . 1 1 108 108 HIS N N 15 126.799 . . 1 . . . A 108 HIS N . 19305 1 593 . 1 1 109 109 THR H H 1 8.946 . . 1 . . . A 109 THR H . 19305 1 594 . 1 1 109 109 THR HG1 H 1 6.637 . . 1 . . . A 109 THR HG1 . 19305 1 595 . 1 1 109 109 THR C C 13 173.754 . . 1 . . . A 109 THR C . 19305 1 596 . 1 1 109 109 THR CA C 13 60.602 . . 1 . . . A 109 THR CA . 19305 1 597 . 1 1 109 109 THR CB C 13 67.918 . . 1 . . . A 109 THR CB . 19305 1 598 . 1 1 109 109 THR N N 15 116.641 . . 1 . . . A 109 THR N . 19305 1 599 . 1 1 110 110 MET H H 1 8.638 . . 1 . . . A 110 MET H . 19305 1 600 . 1 1 110 110 MET HE1 H 1 2.435 . . 1 . . . A 110 MET HE1 . 19305 1 601 . 1 1 110 110 MET HE2 H 1 2.435 . . 1 . . . A 110 MET HE2 . 19305 1 602 . 1 1 110 110 MET HE3 H 1 2.435 . . 1 . . . A 110 MET HE3 . 19305 1 603 . 1 1 110 110 MET C C 13 177.998 . . 1 . . . A 110 MET C . 19305 1 604 . 1 1 110 110 MET CA C 13 55.200 . . 1 . . . A 110 MET CA . 19305 1 605 . 1 1 110 110 MET CB C 13 33.671 . . 1 . . . A 110 MET CB . 19305 1 606 . 1 1 110 110 MET CE C 13 19.262 . . 1 . . . A 110 MET CE . 19305 1 607 . 1 1 110 110 MET N N 15 116.709 . . 1 . . . A 110 MET N . 19305 1 608 . 1 1 111 111 TRP H H 1 7.426 . . 1 . . . A 111 TRP H . 19305 1 609 . 1 1 111 111 TRP HE1 H 1 10.239 . . 1 . . . A 111 TRP HE1 . 19305 1 610 . 1 1 111 111 TRP C C 13 178.725 . . 1 . . . A 111 TRP C . 19305 1 611 . 1 1 111 111 TRP CA C 13 61.379 . . 1 . . . A 111 TRP CA . 19305 1 612 . 1 1 111 111 TRP CB C 13 27.279 . . 1 . . . A 111 TRP CB . 19305 1 613 . 1 1 111 111 TRP N N 15 125.294 . . 1 . . . A 111 TRP N . 19305 1 614 . 1 1 111 111 TRP NE1 N 15 128.691 . . 1 . . . A 111 TRP NE1 . 19305 1 615 . 1 1 112 112 HIS H H 1 9.145 . . 1 . . . A 112 HIS H . 19305 1 616 . 1 1 112 112 HIS C C 13 175.936 . . 1 . . . A 112 HIS C . 19305 1 617 . 1 1 112 112 HIS CA C 13 58.899 . . 1 . . . A 112 HIS CA . 19305 1 618 . 1 1 112 112 HIS CB C 13 28.972 . . 1 . . . A 112 HIS CB . 19305 1 619 . 1 1 112 112 HIS N N 15 111.409 . . 1 . . . A 112 HIS N . 19305 1 620 . 1 1 113 113 VAL H H 1 7.044 . . 1 . . . A 113 VAL H . 19305 1 621 . 1 1 113 113 VAL HG11 H 1 0.675 . . 2 . . . A 113 VAL HG11 . 19305 1 622 . 1 1 113 113 VAL HG12 H 1 0.675 . . 2 . . . A 113 VAL HG12 . 19305 1 623 . 1 1 113 113 VAL HG13 H 1 0.675 . . 2 . . . A 113 VAL HG13 . 19305 1 624 . 1 1 113 113 VAL HG21 H 1 0.835 . . 2 . . . A 113 VAL HG21 . 19305 1 625 . 1 1 113 113 VAL HG22 H 1 0.835 . . 2 . . . A 113 VAL HG22 . 19305 1 626 . 1 1 113 113 VAL HG23 H 1 0.835 . . 2 . . . A 113 VAL HG23 . 19305 1 627 . 1 1 113 113 VAL C C 13 176.295 . . 1 . . . A 113 VAL C . 19305 1 628 . 1 1 113 113 VAL CA C 13 65.278 . . 1 . . . A 113 VAL CA . 19305 1 629 . 1 1 113 113 VAL CB C 13 30.980 . . 1 . . . A 113 VAL CB . 19305 1 630 . 1 1 113 113 VAL CG1 C 13 23.051 . . 1 . . . A 113 VAL CG1 . 19305 1 631 . 1 1 113 113 VAL CG2 C 13 22.633 . . 1 . . . A 113 VAL CG2 . 19305 1 632 . 1 1 113 113 VAL N N 15 119.200 . . 1 . . . A 113 VAL N . 19305 1 633 . 1 1 114 114 THR H H 1 6.258 . . 1 . . . A 114 THR H . 19305 1 634 . 1 1 114 114 THR HG1 H 1 4.888 . . 1 . . . A 114 THR HG1 . 19305 1 635 . 1 1 114 114 THR CA C 13 60.972 . . 1 . . . A 114 THR CA . 19305 1 636 . 1 1 114 114 THR CB C 13 69.811 . . 1 . . . A 114 THR CB . 19305 1 637 . 1 1 114 114 THR N N 15 100.665 . . 1 . . . A 114 THR N . 19305 1 638 . 1 1 115 115 ARG H H 1 8.904 . . 1 . . . A 115 ARG H . 19305 1 639 . 1 1 115 115 ARG C C 13 176.193 . . 1 . . . A 115 ARG C . 19305 1 640 . 1 1 115 115 ARG CA C 13 56.335 . . 1 . . . A 115 ARG CA . 19305 1 641 . 1 1 115 115 ARG CB C 13 31.507 . . 1 . . . A 115 ARG CB . 19305 1 642 . 1 1 115 115 ARG N N 15 120.963 . . 1 . . . A 115 ARG N . 19305 1 643 . 1 1 116 116 GLY H H 1 6.809 . . 1 . . . A 116 GLY H . 19305 1 644 . 1 1 116 116 GLY C C 13 173.731 . . 1 . . . A 116 GLY C . 19305 1 645 . 1 1 116 116 GLY CA C 13 44.962 . . 1 . . . A 116 GLY CA . 19305 1 646 . 1 1 116 116 GLY N N 15 100.910 . . 1 . . . A 116 GLY N . 19305 1 647 . 1 1 117 117 ALA H H 1 7.333 . . 1 . . . A 117 ALA H . 19305 1 648 . 1 1 117 117 ALA C C 13 178.516 . . 1 . . . A 117 ALA C . 19305 1 649 . 1 1 117 117 ALA CA C 13 52.264 . . 1 . . . A 117 ALA CA . 19305 1 650 . 1 1 117 117 ALA CB C 13 19.398 . . 1 . . . A 117 ALA CB . 19305 1 651 . 1 1 117 117 ALA N N 15 120.615 . . 1 . . . A 117 ALA N . 19305 1 652 . 1 1 118 118 VAL H H 1 8.421 . . 1 . . . A 118 VAL H . 19305 1 653 . 1 1 118 118 VAL HG11 H 1 0.950 . . 2 . . . A 118 VAL HG11 . 19305 1 654 . 1 1 118 118 VAL HG12 H 1 0.950 . . 2 . . . A 118 VAL HG12 . 19305 1 655 . 1 1 118 118 VAL HG13 H 1 0.950 . . 2 . . . A 118 VAL HG13 . 19305 1 656 . 1 1 118 118 VAL HG21 H 1 1.057 . . 2 . . . A 118 VAL HG21 . 19305 1 657 . 1 1 118 118 VAL HG22 H 1 1.057 . . 2 . . . A 118 VAL HG22 . 19305 1 658 . 1 1 118 118 VAL HG23 H 1 1.057 . . 2 . . . A 118 VAL HG23 . 19305 1 659 . 1 1 118 118 VAL C C 13 174.718 . . 1 . . . A 118 VAL C . 19305 1 660 . 1 1 118 118 VAL CA C 13 58.428 . . 1 . . . A 118 VAL CA . 19305 1 661 . 1 1 118 118 VAL CB C 13 31.917 . . 1 . . . A 118 VAL CB . 19305 1 662 . 1 1 118 118 VAL CG1 C 13 21.591 . . 1 . . . A 118 VAL CG1 . 19305 1 663 . 1 1 118 118 VAL CG2 C 13 22.217 . . 1 . . . A 118 VAL CG2 . 19305 1 664 . 1 1 118 118 VAL N N 15 120.310 . . 1 . . . A 118 VAL N . 19305 1 665 . 1 1 119 119 LEU H H 1 7.921 . . 1 . . . A 119 LEU H . 19305 1 666 . 1 1 119 119 LEU HD11 H 1 -0.463 . . 2 . . . A 119 LEU HD11 . 19305 1 667 . 1 1 119 119 LEU HD12 H 1 -0.463 . . 2 . . . A 119 LEU HD12 . 19305 1 668 . 1 1 119 119 LEU HD13 H 1 -0.463 . . 2 . . . A 119 LEU HD13 . 19305 1 669 . 1 1 119 119 LEU HD21 H 1 0.362 . . 2 . . . A 119 LEU HD21 . 19305 1 670 . 1 1 119 119 LEU HD22 H 1 0.362 . . 2 . . . A 119 LEU HD22 . 19305 1 671 . 1 1 119 119 LEU HD23 H 1 0.362 . . 2 . . . A 119 LEU HD23 . 19305 1 672 . 1 1 119 119 LEU C C 13 176.670 . . 1 . . . A 119 LEU C . 19305 1 673 . 1 1 119 119 LEU CA C 13 52.937 . . 1 . . . A 119 LEU CA . 19305 1 674 . 1 1 119 119 LEU CB C 13 44.403 . . 1 . . . A 119 LEU CB . 19305 1 675 . 1 1 119 119 LEU CD1 C 13 25.461 . . 1 . . . A 119 LEU CD1 . 19305 1 676 . 1 1 119 119 LEU CD2 C 13 24.326 . . 1 . . . A 119 LEU CD2 . 19305 1 677 . 1 1 119 119 LEU N N 15 122.335 . . 1 . . . A 119 LEU N . 19305 1 678 . 1 1 120 120 MET H H 1 8.260 . . 1 . . . A 120 MET H . 19305 1 679 . 1 1 120 120 MET HA H 1 4.313 . . 1 . . . A 120 MET HA . 19305 1 680 . 1 1 120 120 MET HB2 H 1 1.898 . . 2 . . . A 120 MET HB2 . 19305 1 681 . 1 1 120 120 MET HB3 H 1 1.940 . . 2 . . . A 120 MET HB3 . 19305 1 682 . 1 1 120 120 MET HG2 H 1 2.355 . . 2 . . . A 120 MET HG2 . 19305 1 683 . 1 1 120 120 MET HG3 H 1 2.485 . . 2 . . . A 120 MET HG3 . 19305 1 684 . 1 1 120 120 MET HE1 H 1 1.826 . . 1 . . . A 120 MET HE1 . 19305 1 685 . 1 1 120 120 MET HE2 H 1 1.826 . . 1 . . . A 120 MET HE2 . 19305 1 686 . 1 1 120 120 MET HE3 H 1 1.826 . . 1 . . . A 120 MET HE3 . 19305 1 687 . 1 1 120 120 MET CB C 13 34.262 . . 1 . . . A 120 MET CB . 19305 1 688 . 1 1 120 120 MET CG C 13 32.005 . . 1 . . . A 120 MET CG . 19305 1 689 . 1 1 120 120 MET CE C 13 16.113 . . 1 . . . A 120 MET CE . 19305 1 690 . 1 1 120 120 MET N N 15 116.682 . . 1 . . . A 120 MET N . 19305 1 691 . 1 1 121 121 HIS H H 1 8.821 . . 1 . . . A 121 HIS H . 19305 1 692 . 1 1 121 121 HIS C C 13 175.263 . . 1 . . . A 121 HIS C . 19305 1 693 . 1 1 121 121 HIS CA C 13 56.430 . . 1 . . . A 121 HIS CA . 19305 1 694 . 1 1 121 121 HIS CB C 13 32.123 . . 1 . . . A 121 HIS CB . 19305 1 695 . 1 1 121 121 HIS N N 15 119.848 . . 1 . . . A 121 HIS N . 19305 1 696 . 1 1 122 122 LYS H H 1 9.511 . . 1 . . . A 122 LYS H . 19305 1 697 . 1 1 122 122 LYS C C 13 177.400 . . 1 . . . A 122 LYS C . 19305 1 698 . 1 1 122 122 LYS CA C 13 57.092 . . 1 . . . A 122 LYS CA . 19305 1 699 . 1 1 122 122 LYS CB C 13 29.525 . . 1 . . . A 122 LYS CB . 19305 1 700 . 1 1 122 122 LYS N N 15 128.348 . . 1 . . . A 122 LYS N . 19305 1 701 . 1 1 123 123 GLY H H 1 8.780 . . 1 . . . A 123 GLY H . 19305 1 702 . 1 1 123 123 GLY C C 13 174.443 . . 1 . . . A 123 GLY C . 19305 1 703 . 1 1 123 123 GLY CA C 13 45.310 . . 1 . . . A 123 GLY CA . 19305 1 704 . 1 1 123 123 GLY N N 15 104.334 . . 1 . . . A 123 GLY N . 19305 1 705 . 1 1 124 124 LYS H H 1 7.884 . . 1 . . . A 124 LYS H . 19305 1 706 . 1 1 124 124 LYS C C 13 175.658 . . 1 . . . A 124 LYS C . 19305 1 707 . 1 1 124 124 LYS CA C 13 55.025 . . 1 . . . A 124 LYS CA . 19305 1 708 . 1 1 124 124 LYS CB C 13 33.198 . . 1 . . . A 124 LYS CB . 19305 1 709 . 1 1 124 124 LYS N N 15 121.861 . . 1 . . . A 124 LYS N . 19305 1 710 . 1 1 125 125 ARG H H 1 8.408 . . 1 . . . A 125 ARG H . 19305 1 711 . 1 1 125 125 ARG C C 13 177.103 . . 1 . . . A 125 ARG C . 19305 1 712 . 1 1 125 125 ARG CA C 13 56.187 . . 1 . . . A 125 ARG CA . 19305 1 713 . 1 1 125 125 ARG CB C 13 31.811 . . 1 . . . A 125 ARG CB . 19305 1 714 . 1 1 125 125 ARG N N 15 123.381 . . 1 . . . A 125 ARG N . 19305 1 715 . 1 1 126 126 ILE H H 1 9.392 . . 1 . . . A 126 ILE H . 19305 1 716 . 1 1 126 126 ILE HD11 H 1 0.500 . . 1 . . . A 126 ILE HD11 . 19305 1 717 . 1 1 126 126 ILE HD12 H 1 0.500 . . 1 . . . A 126 ILE HD12 . 19305 1 718 . 1 1 126 126 ILE HD13 H 1 0.500 . . 1 . . . A 126 ILE HD13 . 19305 1 719 . 1 1 126 126 ILE C C 13 175.636 . . 1 . . . A 126 ILE C . 19305 1 720 . 1 1 126 126 ILE CA C 13 61.145 . . 1 . . . A 126 ILE CA . 19305 1 721 . 1 1 126 126 ILE CB C 13 39.048 . . 1 . . . A 126 ILE CB . 19305 1 722 . 1 1 126 126 ILE CD1 C 13 13.344 . . 1 . . . A 126 ILE CD1 . 19305 1 723 . 1 1 126 126 ILE N N 15 125.675 . . 1 . . . A 126 ILE N . 19305 1 724 . 1 1 127 127 GLU H H 1 8.656 . . 1 . . . A 127 GLU H . 19305 1 725 . 1 1 127 127 GLU C C 13 175.572 . . 1 . . . A 127 GLU C . 19305 1 726 . 1 1 127 127 GLU CA C 13 54.564 . . 1 . . . A 127 GLU CA . 19305 1 727 . 1 1 127 127 GLU CB C 13 29.392 . . 1 . . . A 127 GLU CB . 19305 1 728 . 1 1 127 127 GLU N N 15 125.106 . . 1 . . . A 127 GLU N . 19305 1 729 . 1 1 129 129 SER HG H 1 4.287 . . 1 . . . A 129 SER HG . 19305 1 730 . 1 1 129 129 SER C C 13 174.227 . . 1 . . . A 129 SER C . 19305 1 731 . 1 1 129 129 SER CA C 13 59.132 . . 1 . . . A 129 SER CA . 19305 1 732 . 1 1 129 129 SER CB C 13 65.312 . . 1 . . . A 129 SER CB . 19305 1 733 . 1 1 130 130 TRP H H 1 7.872 . . 1 . . . A 130 TRP H . 19305 1 734 . 1 1 130 130 TRP HE1 H 1 10.132 . . 1 . . . A 130 TRP HE1 . 19305 1 735 . 1 1 130 130 TRP C C 13 173.323 . . 1 . . . A 130 TRP C . 19305 1 736 . 1 1 130 130 TRP CA C 13 58.046 . . 1 . . . A 130 TRP CA . 19305 1 737 . 1 1 130 130 TRP CB C 13 30.110 . . 1 . . . A 130 TRP CB . 19305 1 738 . 1 1 130 130 TRP N N 15 123.643 . . 1 . . . A 130 TRP N . 19305 1 739 . 1 1 130 130 TRP NE1 N 15 129.868 . . 1 . . . A 130 TRP NE1 . 19305 1 740 . 1 1 131 131 ALA H H 1 7.125 . . 1 . . . A 131 ALA H . 19305 1 741 . 1 1 131 131 ALA C C 13 175.239 . . 1 . . . A 131 ALA C . 19305 1 742 . 1 1 131 131 ALA CA C 13 51.751 . . 1 . . . A 131 ALA CA . 19305 1 743 . 1 1 131 131 ALA CB C 13 22.736 . . 1 . . . A 131 ALA CB . 19305 1 744 . 1 1 131 131 ALA N N 15 125.303 . . 1 . . . A 131 ALA N . 19305 1 745 . 1 1 132 132 ASP H H 1 7.478 . . 1 . . . A 132 ASP H . 19305 1 746 . 1 1 132 132 ASP C C 13 176.939 . . 1 . . . A 132 ASP C . 19305 1 747 . 1 1 132 132 ASP CA C 13 53.270 . . 1 . . . A 132 ASP CA . 19305 1 748 . 1 1 132 132 ASP CB C 13 43.930 . . 1 . . . A 132 ASP CB . 19305 1 749 . 1 1 132 132 ASP N N 15 117.019 . . 1 . . . A 132 ASP N . 19305 1 750 . 1 1 133 133 VAL H H 1 8.319 . . 1 . . . A 133 VAL H . 19305 1 751 . 1 1 133 133 VAL HG11 H 1 0.150 . . 2 . . . A 133 VAL HG11 . 19305 1 752 . 1 1 133 133 VAL HG12 H 1 0.150 . . 2 . . . A 133 VAL HG12 . 19305 1 753 . 1 1 133 133 VAL HG13 H 1 0.150 . . 2 . . . A 133 VAL HG13 . 19305 1 754 . 1 1 133 133 VAL HG21 H 1 -0.150 . . 2 . . . A 133 VAL HG21 . 19305 1 755 . 1 1 133 133 VAL HG22 H 1 -0.150 . . 2 . . . A 133 VAL HG22 . 19305 1 756 . 1 1 133 133 VAL HG23 H 1 -0.150 . . 2 . . . A 133 VAL HG23 . 19305 1 757 . 1 1 133 133 VAL C C 13 177.366 . . 1 . . . A 133 VAL C . 19305 1 758 . 1 1 133 133 VAL CA C 13 65.864 . . 1 . . . A 133 VAL CA . 19305 1 759 . 1 1 133 133 VAL CB C 13 30.649 . . 1 . . . A 133 VAL CB . 19305 1 760 . 1 1 133 133 VAL CG1 C 13 19.990 . . 1 . . . A 133 VAL CG1 . 19305 1 761 . 1 1 133 133 VAL CG2 C 13 19.930 . . 1 . . . A 133 VAL CG2 . 19305 1 762 . 1 1 133 133 VAL N N 15 125.305 . . 1 . . . A 133 VAL N . 19305 1 763 . 1 1 134 134 LYS H H 1 7.707 . . 1 . . . A 134 LYS H . 19305 1 764 . 1 1 134 134 LYS C C 13 178.941 . . 1 . . . A 134 LYS C . 19305 1 765 . 1 1 134 134 LYS CA C 13 59.541 . . 1 . . . A 134 LYS CA . 19305 1 766 . 1 1 134 134 LYS CB C 13 31.672 . . 1 . . . A 134 LYS CB . 19305 1 767 . 1 1 134 134 LYS N N 15 120.649 . . 1 . . . A 134 LYS N . 19305 1 768 . 1 1 135 135 LYS H H 1 7.589 . . 1 . . . A 135 LYS H . 19305 1 769 . 1 1 135 135 LYS C C 13 176.980 . . 1 . . . A 135 LYS C . 19305 1 770 . 1 1 135 135 LYS CA C 13 57.092 . . 1 . . . A 135 LYS CA . 19305 1 771 . 1 1 135 135 LYS CB C 13 33.285 . . 1 . . . A 135 LYS CB . 19305 1 772 . 1 1 135 135 LYS N N 15 115.496 . . 1 . . . A 135 LYS N . 19305 1 773 . 1 1 136 136 ASP H H 1 7.989 . . 1 . . . A 136 ASP H . 19305 1 774 . 1 1 136 136 ASP C C 13 175.653 . . 1 . . . A 136 ASP C . 19305 1 775 . 1 1 136 136 ASP CA C 13 54.359 . . 1 . . . A 136 ASP CA . 19305 1 776 . 1 1 136 136 ASP CB C 13 37.604 . . 1 . . . A 136 ASP CB . 19305 1 777 . 1 1 136 136 ASP N N 15 116.809 . . 1 . . . A 136 ASP N . 19305 1 778 . 1 1 137 137 LEU H H 1 7.761 . . 1 . . . A 137 LEU H . 19305 1 779 . 1 1 137 137 LEU HD11 H 1 0.201 . . 2 . . . A 137 LEU HD11 . 19305 1 780 . 1 1 137 137 LEU HD12 H 1 0.201 . . 2 . . . A 137 LEU HD12 . 19305 1 781 . 1 1 137 137 LEU HD13 H 1 0.201 . . 2 . . . A 137 LEU HD13 . 19305 1 782 . 1 1 137 137 LEU HD21 H 1 1.078 . . 2 . . . A 137 LEU HD21 . 19305 1 783 . 1 1 137 137 LEU HD22 H 1 1.078 . . 2 . . . A 137 LEU HD22 . 19305 1 784 . 1 1 137 137 LEU HD23 H 1 1.078 . . 2 . . . A 137 LEU HD23 . 19305 1 785 . 1 1 137 137 LEU C C 13 175.118 . . 1 . . . A 137 LEU C . 19305 1 786 . 1 1 137 137 LEU CA C 13 54.467 . . 1 . . . A 137 LEU CA . 19305 1 787 . 1 1 137 137 LEU CB C 13 46.512 . . 1 . . . A 137 LEU CB . 19305 1 788 . 1 1 137 137 LEU CD1 C 13 25.509 . . 1 . . . A 137 LEU CD1 . 19305 1 789 . 1 1 137 137 LEU CD2 C 13 22.394 . . 1 . . . A 137 LEU CD2 . 19305 1 790 . 1 1 137 137 LEU N N 15 117.085 . . 1 . . . A 137 LEU N . 19305 1 791 . 1 1 138 138 ILE H H 1 8.631 . . 1 . . . A 138 ILE H . 19305 1 792 . 1 1 138 138 ILE HD11 H 1 0.720 . . 1 . . . A 138 ILE HD11 . 19305 1 793 . 1 1 138 138 ILE HD12 H 1 0.720 . . 1 . . . A 138 ILE HD12 . 19305 1 794 . 1 1 138 138 ILE HD13 H 1 0.720 . . 1 . . . A 138 ILE HD13 . 19305 1 795 . 1 1 138 138 ILE C C 13 172.151 . . 1 . . . A 138 ILE C . 19305 1 796 . 1 1 138 138 ILE CA C 13 60.392 . . 1 . . . A 138 ILE CA . 19305 1 797 . 1 1 138 138 ILE CB C 13 41.626 . . 1 . . . A 138 ILE CB . 19305 1 798 . 1 1 138 138 ILE CD1 C 13 14.947 . . 1 . . . A 138 ILE CD1 . 19305 1 799 . 1 1 138 138 ILE N N 15 117.920 . . 1 . . . A 138 ILE N . 19305 1 800 . 1 1 139 139 SER H H 1 10.014 . . 1 . . . A 139 SER H . 19305 1 801 . 1 1 139 139 SER C C 13 174.585 . . 1 . . . A 139 SER C . 19305 1 802 . 1 1 139 139 SER CA C 13 57.041 . . 1 . . . A 139 SER CA . 19305 1 803 . 1 1 139 139 SER CB C 13 67.794 . . 1 . . . A 139 SER CB . 19305 1 804 . 1 1 139 139 SER N N 15 120.911 . . 1 . . . A 139 SER N . 19305 1 805 . 1 1 140 140 TYR H H 1 9.434 . . 1 . . . A 140 TYR H . 19305 1 806 . 1 1 140 140 TYR C C 13 176.448 . . 1 . . . A 140 TYR C . 19305 1 807 . 1 1 140 140 TYR CA C 13 57.366 . . 1 . . . A 140 TYR CA . 19305 1 808 . 1 1 140 140 TYR CB C 13 41.005 . . 1 . . . A 140 TYR CB . 19305 1 809 . 1 1 140 140 TYR N N 15 120.343 . . 1 . . . A 140 TYR N . 19305 1 810 . 1 1 141 141 GLY H H 1 8.438 . . 1 . . . A 141 GLY H . 19305 1 811 . 1 1 141 141 GLY C C 13 173.853 . . 1 . . . A 141 GLY C . 19305 1 812 . 1 1 141 141 GLY CA C 13 46.067 . . 1 . . . A 141 GLY CA . 19305 1 813 . 1 1 141 141 GLY N N 15 112.307 . . 1 . . . A 141 GLY N . 19305 1 814 . 1 1 142 142 GLY H H 1 7.476 . . 1 . . . A 142 GLY H . 19305 1 815 . 1 1 142 142 GLY C C 13 173.376 . . 1 . . . A 142 GLY C . 19305 1 816 . 1 1 142 142 GLY CA C 13 44.472 . . 1 . . . A 142 GLY CA . 19305 1 817 . 1 1 142 142 GLY N N 15 107.578 . . 1 . . . A 142 GLY N . 19305 1 818 . 1 1 143 143 GLY H H 1 8.367 . . 1 . . . A 143 GLY H . 19305 1 819 . 1 1 143 143 GLY C C 13 173.011 . . 1 . . . A 143 GLY C . 19305 1 820 . 1 1 143 143 GLY CA C 13 43.928 . . 1 . . . A 143 GLY CA . 19305 1 821 . 1 1 143 143 GLY N N 15 105.755 . . 1 . . . A 143 GLY N . 19305 1 822 . 1 1 144 144 TRP H H 1 8.013 . . 1 . . . A 144 TRP H . 19305 1 823 . 1 1 144 144 TRP HE1 H 1 10.655 . . 1 . . . A 144 TRP HE1 . 19305 1 824 . 1 1 144 144 TRP C C 13 179.015 . . 1 . . . A 144 TRP C . 19305 1 825 . 1 1 144 144 TRP CA C 13 59.983 . . 1 . . . A 144 TRP CA . 19305 1 826 . 1 1 144 144 TRP CB C 13 29.717 . . 1 . . . A 144 TRP CB . 19305 1 827 . 1 1 144 144 TRP N N 15 119.398 . . 1 . . . A 144 TRP N . 19305 1 828 . 1 1 144 144 TRP NE1 N 15 130.779 . . 1 . . . A 144 TRP NE1 . 19305 1 829 . 1 1 145 145 LYS H H 1 11.388 . . 1 . . . A 145 LYS H . 19305 1 830 . 1 1 145 145 LYS C C 13 177.583 . . 1 . . . A 145 LYS C . 19305 1 831 . 1 1 145 145 LYS CA C 13 54.198 . . 1 . . . A 145 LYS CA . 19305 1 832 . 1 1 145 145 LYS CB C 13 34.922 . . 1 . . . A 145 LYS CB . 19305 1 833 . 1 1 145 145 LYS N N 15 127.239 . . 1 . . . A 145 LYS N . 19305 1 834 . 1 1 146 146 LEU H H 1 5.842 . . 1 . . . A 146 LEU H . 19305 1 835 . 1 1 146 146 LEU HD11 H 1 0.418 . . 2 . . . A 146 LEU HD11 . 19305 1 836 . 1 1 146 146 LEU HD12 H 1 0.418 . . 2 . . . A 146 LEU HD12 . 19305 1 837 . 1 1 146 146 LEU HD13 H 1 0.418 . . 2 . . . A 146 LEU HD13 . 19305 1 838 . 1 1 146 146 LEU HD21 H 1 -0.081 . . 2 . . . A 146 LEU HD21 . 19305 1 839 . 1 1 146 146 LEU HD22 H 1 -0.081 . . 2 . . . A 146 LEU HD22 . 19305 1 840 . 1 1 146 146 LEU HD23 H 1 -0.081 . . 2 . . . A 146 LEU HD23 . 19305 1 841 . 1 1 146 146 LEU C C 13 177.962 . . 1 . . . A 146 LEU C . 19305 1 842 . 1 1 146 146 LEU CA C 13 55.294 . . 1 . . . A 146 LEU CA . 19305 1 843 . 1 1 146 146 LEU CB C 13 38.844 . . 1 . . . A 146 LEU CB . 19305 1 844 . 1 1 146 146 LEU CD1 C 13 24.712 . . 1 . . . A 146 LEU CD1 . 19305 1 845 . 1 1 146 146 LEU CD2 C 13 20.830 . . 1 . . . A 146 LEU CD2 . 19305 1 846 . 1 1 146 146 LEU N N 15 117.331 . . 1 . . . A 146 LEU N . 19305 1 847 . 1 1 147 147 GLU H H 1 9.137 . . 1 . . . A 147 GLU H . 19305 1 848 . 1 1 147 147 GLU C C 13 177.813 . . 1 . . . A 147 GLU C . 19305 1 849 . 1 1 147 147 GLU CA C 13 56.067 . . 1 . . . A 147 GLU CA . 19305 1 850 . 1 1 147 147 GLU CB C 13 32.477 . . 1 . . . A 147 GLU CB . 19305 1 851 . 1 1 147 147 GLU N N 15 120.679 . . 1 . . . A 147 GLU N . 19305 1 852 . 1 1 148 148 GLY H H 1 7.737 . . 1 . . . A 148 GLY H . 19305 1 853 . 1 1 148 148 GLY C C 13 173.596 . . 1 . . . A 148 GLY C . 19305 1 854 . 1 1 148 148 GLY CA C 13 46.572 . . 1 . . . A 148 GLY CA . 19305 1 855 . 1 1 148 148 GLY N N 15 108.928 . . 1 . . . A 148 GLY N . 19305 1 856 . 1 1 149 149 GLU H H 1 8.778 . . 1 . . . A 149 GLU H . 19305 1 857 . 1 1 149 149 GLU C C 13 176.088 . . 1 . . . A 149 GLU C . 19305 1 858 . 1 1 149 149 GLU CA C 13 54.544 . . 1 . . . A 149 GLU CA . 19305 1 859 . 1 1 149 149 GLU CB C 13 32.087 . . 1 . . . A 149 GLU CB . 19305 1 860 . 1 1 149 149 GLU N N 15 125.431 . . 1 . . . A 149 GLU N . 19305 1 861 . 1 1 150 150 TRP H H 1 9.492 . . 1 . . . A 150 TRP H . 19305 1 862 . 1 1 150 150 TRP HE1 H 1 10.663 . . 1 . . . A 150 TRP HE1 . 19305 1 863 . 1 1 150 150 TRP C C 13 175.394 . . 1 . . . A 150 TRP C . 19305 1 864 . 1 1 150 150 TRP CA C 13 59.394 . . 1 . . . A 150 TRP CA . 19305 1 865 . 1 1 150 150 TRP CB C 13 27.694 . . 1 . . . A 150 TRP CB . 19305 1 866 . 1 1 150 150 TRP N N 15 129.539 . . 1 . . . A 150 TRP N . 19305 1 867 . 1 1 150 150 TRP NE1 N 15 131.330 . . 1 . . . A 150 TRP NE1 . 19305 1 868 . 1 1 151 151 LYS H H 1 7.342 . . 1 . . . A 151 LYS H . 19305 1 869 . 1 1 151 151 LYS C C 13 173.707 . . 1 . . . A 151 LYS C . 19305 1 870 . 1 1 151 151 LYS CA C 13 53.896 . . 1 . . . A 151 LYS CA . 19305 1 871 . 1 1 151 151 LYS CB C 13 33.185 . . 1 . . . A 151 LYS CB . 19305 1 872 . 1 1 151 151 LYS N N 15 130.080 . . 1 . . . A 151 LYS N . 19305 1 873 . 1 1 152 152 GLU H H 1 7.520 . . 1 . . . A 152 GLU H . 19305 1 874 . 1 1 152 152 GLU C C 13 177.820 . . 1 . . . A 152 GLU C . 19305 1 875 . 1 1 152 152 GLU CA C 13 57.624 . . 1 . . . A 152 GLU CA . 19305 1 876 . 1 1 152 152 GLU CB C 13 28.808 . . 1 . . . A 152 GLU CB . 19305 1 877 . 1 1 152 152 GLU N N 15 121.134 . . 1 . . . A 152 GLU N . 19305 1 878 . 1 1 153 153 GLY H H 1 7.877 . . 1 . . . A 153 GLY H . 19305 1 879 . 1 1 153 153 GLY C C 13 174.929 . . 1 . . . A 153 GLY C . 19305 1 880 . 1 1 153 153 GLY CA C 13 45.126 . . 1 . . . A 153 GLY CA . 19305 1 881 . 1 1 153 153 GLY N N 15 112.956 . . 1 . . . A 153 GLY N . 19305 1 882 . 1 1 154 154 GLU H H 1 7.888 . . 1 . . . A 154 GLU H . 19305 1 883 . 1 1 154 154 GLU C C 13 178.104 . . 1 . . . A 154 GLU C . 19305 1 884 . 1 1 154 154 GLU CA C 13 56.330 . . 1 . . . A 154 GLU CA . 19305 1 885 . 1 1 154 154 GLU CB C 13 30.049 . . 1 . . . A 154 GLU CB . 19305 1 886 . 1 1 154 154 GLU N N 15 119.757 . . 1 . . . A 154 GLU N . 19305 1 887 . 1 1 155 155 GLU C C 13 176.332 . . 1 . . . A 155 GLU C . 19305 1 888 . 1 1 155 155 GLU CA C 13 57.259 . . 1 . . . A 155 GLU CA . 19305 1 889 . 1 1 155 155 GLU CB C 13 31.415 . . 1 . . . A 155 GLU CB . 19305 1 890 . 1 1 156 156 VAL H H 1 8.815 . . 1 . . . A 156 VAL H . 19305 1 891 . 1 1 156 156 VAL HG11 H 1 0.961 . . 2 . . . A 156 VAL HG11 . 19305 1 892 . 1 1 156 156 VAL HG12 H 1 0.961 . . 2 . . . A 156 VAL HG12 . 19305 1 893 . 1 1 156 156 VAL HG13 H 1 0.961 . . 2 . . . A 156 VAL HG13 . 19305 1 894 . 1 1 156 156 VAL HG21 H 1 0.418 . . 2 . . . A 156 VAL HG21 . 19305 1 895 . 1 1 156 156 VAL HG22 H 1 0.418 . . 2 . . . A 156 VAL HG22 . 19305 1 896 . 1 1 156 156 VAL HG23 H 1 0.418 . . 2 . . . A 156 VAL HG23 . 19305 1 897 . 1 1 156 156 VAL C C 13 175.639 . . 1 . . . A 156 VAL C . 19305 1 898 . 1 1 156 156 VAL CA C 13 58.758 . . 1 . . . A 156 VAL CA . 19305 1 899 . 1 1 156 156 VAL CB C 13 35.717 . . 1 . . . A 156 VAL CB . 19305 1 900 . 1 1 156 156 VAL CG1 C 13 23.092 . . 1 . . . A 156 VAL CG1 . 19305 1 901 . 1 1 156 156 VAL CG2 C 13 18.416 . . 1 . . . A 156 VAL CG2 . 19305 1 902 . 1 1 156 156 VAL N N 15 109.669 . . 1 . . . A 156 VAL N . 19305 1 903 . 1 1 157 157 GLN H H 1 9.084 . . 1 . . . A 157 GLN H . 19305 1 904 . 1 1 157 157 GLN C C 13 176.745 . . 1 . . . A 157 GLN C . 19305 1 905 . 1 1 157 157 GLN CA C 13 53.863 . . 1 . . . A 157 GLN CA . 19305 1 906 . 1 1 157 157 GLN CB C 13 29.762 . . 1 . . . A 157 GLN CB . 19305 1 907 . 1 1 157 157 GLN N N 15 116.392 . . 1 . . . A 157 GLN N . 19305 1 908 . 1 1 158 158 VAL H H 1 8.896 . . 1 . . . A 158 VAL H . 19305 1 909 . 1 1 158 158 VAL HG11 H 1 0.848 . . 2 . . . A 158 VAL HG11 . 19305 1 910 . 1 1 158 158 VAL HG12 H 1 0.848 . . 2 . . . A 158 VAL HG12 . 19305 1 911 . 1 1 158 158 VAL HG13 H 1 0.848 . . 2 . . . A 158 VAL HG13 . 19305 1 912 . 1 1 158 158 VAL HG21 H 1 0.232 . . 2 . . . A 158 VAL HG21 . 19305 1 913 . 1 1 158 158 VAL HG22 H 1 0.232 . . 2 . . . A 158 VAL HG22 . 19305 1 914 . 1 1 158 158 VAL HG23 H 1 0.232 . . 2 . . . A 158 VAL HG23 . 19305 1 915 . 1 1 158 158 VAL C C 13 175.316 . . 1 . . . A 158 VAL C . 19305 1 916 . 1 1 158 158 VAL CA C 13 61.477 . . 1 . . . A 158 VAL CA . 19305 1 917 . 1 1 158 158 VAL CB C 13 31.391 . . 1 . . . A 158 VAL CB . 19305 1 918 . 1 1 158 158 VAL CG1 C 13 22.614 . . 1 . . . A 158 VAL CG1 . 19305 1 919 . 1 1 158 158 VAL CG2 C 13 19.585 . . 1 . . . A 158 VAL CG2 . 19305 1 920 . 1 1 158 158 VAL N N 15 121.041 . . 1 . . . A 158 VAL N . 19305 1 921 . 1 1 159 159 LEU H H 1 8.280 . . 1 . . . A 159 LEU H . 19305 1 922 . 1 1 159 159 LEU HD11 H 1 0.689 . . 2 . . . A 159 LEU HD11 . 19305 1 923 . 1 1 159 159 LEU HD12 H 1 0.689 . . 2 . . . A 159 LEU HD12 . 19305 1 924 . 1 1 159 159 LEU HD13 H 1 0.689 . . 2 . . . A 159 LEU HD13 . 19305 1 925 . 1 1 159 159 LEU HD21 H 1 0.675 . . 2 . . . A 159 LEU HD21 . 19305 1 926 . 1 1 159 159 LEU HD22 H 1 0.675 . . 2 . . . A 159 LEU HD22 . 19305 1 927 . 1 1 159 159 LEU HD23 H 1 0.675 . . 2 . . . A 159 LEU HD23 . 19305 1 928 . 1 1 159 159 LEU C C 13 173.643 . . 1 . . . A 159 LEU C . 19305 1 929 . 1 1 159 159 LEU CA C 13 53.179 . . 1 . . . A 159 LEU CA . 19305 1 930 . 1 1 159 159 LEU CB C 13 39.144 . . 1 . . . A 159 LEU CB . 19305 1 931 . 1 1 159 159 LEU CD1 C 13 23.629 . . 1 . . . A 159 LEU CD1 . 19305 1 932 . 1 1 159 159 LEU CD2 C 13 25.370 . . 1 . . . A 159 LEU CD2 . 19305 1 933 . 1 1 159 159 LEU N N 15 131.624 . . 1 . . . A 159 LEU N . 19305 1 934 . 1 1 160 160 ALA H H 1 7.798 . . 1 . . . A 160 ALA H . 19305 1 935 . 1 1 160 160 ALA C C 13 179.069 . . 1 . . . A 160 ALA C . 19305 1 936 . 1 1 160 160 ALA CA C 13 52.516 . . 1 . . . A 160 ALA CA . 19305 1 937 . 1 1 160 160 ALA CB C 13 16.726 . . 1 . . . A 160 ALA CB . 19305 1 938 . 1 1 160 160 ALA N N 15 123.063 . . 1 . . . A 160 ALA N . 19305 1 939 . 1 1 161 161 LEU H H 1 7.838 . . 1 . . . A 161 LEU H . 19305 1 940 . 1 1 161 161 LEU HD11 H 1 0.743 . . 2 . . . A 161 LEU HD11 . 19305 1 941 . 1 1 161 161 LEU HD12 H 1 0.743 . . 2 . . . A 161 LEU HD12 . 19305 1 942 . 1 1 161 161 LEU HD13 H 1 0.743 . . 2 . . . A 161 LEU HD13 . 19305 1 943 . 1 1 161 161 LEU HD21 H 1 0.556 . . 2 . . . A 161 LEU HD21 . 19305 1 944 . 1 1 161 161 LEU HD22 H 1 0.556 . . 2 . . . A 161 LEU HD22 . 19305 1 945 . 1 1 161 161 LEU HD23 H 1 0.556 . . 2 . . . A 161 LEU HD23 . 19305 1 946 . 1 1 161 161 LEU C C 13 175.504 . . 1 . . . A 161 LEU C . 19305 1 947 . 1 1 161 161 LEU CA C 13 52.168 . . 1 . . . A 161 LEU CA . 19305 1 948 . 1 1 161 161 LEU CB C 13 38.848 . . 1 . . . A 161 LEU CB . 19305 1 949 . 1 1 161 161 LEU CD1 C 13 26.061 . . 1 . . . A 161 LEU CD1 . 19305 1 950 . 1 1 161 161 LEU CD2 C 13 25.287 . . 1 . . . A 161 LEU CD2 . 19305 1 951 . 1 1 161 161 LEU N N 15 129.664 . . 1 . . . A 161 LEU N . 19305 1 952 . 1 1 162 162 GLU H H 1 7.987 . . 1 . . . A 162 GLU H . 19305 1 953 . 1 1 162 162 GLU C C 13 176.904 . . 1 . . . A 162 GLU C . 19305 1 954 . 1 1 162 162 GLU CA C 13 54.846 . . 1 . . . A 162 GLU CA . 19305 1 955 . 1 1 162 162 GLU CB C 13 29.629 . . 1 . . . A 162 GLU CB . 19305 1 956 . 1 1 162 162 GLU N N 15 120.301 . . 1 . . . A 162 GLU N . 19305 1 957 . 1 1 163 163 PRO C C 13 178.600 . . 1 . . . A 163 PRO C . 19305 1 958 . 1 1 163 163 PRO CA C 13 63.797 . . 1 . . . A 163 PRO CA . 19305 1 959 . 1 1 163 163 PRO CB C 13 31.636 . . 1 . . . A 163 PRO CB . 19305 1 960 . 1 1 164 164 GLY H H 1 8.890 . . 1 . . . A 164 GLY H . 19305 1 961 . 1 1 164 164 GLY C C 13 174.128 . . 1 . . . A 164 GLY C . 19305 1 962 . 1 1 164 164 GLY CA C 13 45.905 . . 1 . . . A 164 GLY CA . 19305 1 963 . 1 1 164 164 GLY N N 15 111.390 . . 1 . . . A 164 GLY N . 19305 1 964 . 1 1 165 165 LYS H H 1 7.748 . . 1 . . . A 165 LYS H . 19305 1 965 . 1 1 165 165 LYS C C 13 177.003 . . 1 . . . A 165 LYS C . 19305 1 966 . 1 1 165 165 LYS CA C 13 53.747 . . 1 . . . A 165 LYS CA . 19305 1 967 . 1 1 165 165 LYS CB C 13 35.003 . . 1 . . . A 165 LYS CB . 19305 1 968 . 1 1 165 165 LYS N N 15 118.153 . . 1 . . . A 165 LYS N . 19305 1 969 . 1 1 166 166 ASN H H 1 8.753 . . 1 . . . A 166 ASN H . 19305 1 970 . 1 1 166 166 ASN HD21 H 1 7.068 . . 2 . . . A 166 ASN HD21 . 19305 1 971 . 1 1 166 166 ASN HD22 H 1 7.710 . . 2 . . . A 166 ASN HD22 . 19305 1 972 . 1 1 166 166 ASN C C 13 174.540 . . 1 . . . A 166 ASN C . 19305 1 973 . 1 1 166 166 ASN CA C 13 52.401 . . 1 . . . A 166 ASN CA . 19305 1 974 . 1 1 166 166 ASN CB C 13 36.257 . . 1 . . . A 166 ASN CB . 19305 1 975 . 1 1 166 166 ASN N N 15 120.270 . . 1 . . . A 166 ASN N . 19305 1 976 . 1 1 166 166 ASN ND2 N 15 112.854 . . 1 . . . A 166 ASN ND2 . 19305 1 977 . 1 1 167 167 PRO C C 13 175.435 . . 1 . . . A 167 PRO C . 19305 1 978 . 1 1 167 167 PRO CA C 13 63.809 . . 1 . . . A 167 PRO CA . 19305 1 979 . 1 1 167 167 PRO CB C 13 31.247 . . 1 . . . A 167 PRO CB . 19305 1 980 . 1 1 168 168 ARG H H 1 7.881 . . 1 . . . A 168 ARG H . 19305 1 981 . 1 1 168 168 ARG C C 13 172.844 . . 1 . . . A 168 ARG C . 19305 1 982 . 1 1 168 168 ARG CA C 13 55.388 . . 1 . . . A 168 ARG CA . 19305 1 983 . 1 1 168 168 ARG CB C 13 33.399 . . 1 . . . A 168 ARG CB . 19305 1 984 . 1 1 168 168 ARG N N 15 122.982 . . 1 . . . A 168 ARG N . 19305 1 985 . 1 1 169 169 ALA H H 1 8.492 . . 1 . . . A 169 ALA H . 19305 1 986 . 1 1 169 169 ALA C C 13 177.504 . . 1 . . . A 169 ALA C . 19305 1 987 . 1 1 169 169 ALA CA C 13 50.426 . . 1 . . . A 169 ALA CA . 19305 1 988 . 1 1 169 169 ALA CB C 13 19.823 . . 1 . . . A 169 ALA CB . 19305 1 989 . 1 1 169 169 ALA N N 15 126.914 . . 1 . . . A 169 ALA N . 19305 1 990 . 1 1 170 170 VAL H H 1 8.449 . . 1 . . . A 170 VAL H . 19305 1 991 . 1 1 170 170 VAL HG11 H 1 0.797 . . 2 . . . A 170 VAL HG11 . 19305 1 992 . 1 1 170 170 VAL HG12 H 1 0.797 . . 2 . . . A 170 VAL HG12 . 19305 1 993 . 1 1 170 170 VAL HG13 H 1 0.797 . . 2 . . . A 170 VAL HG13 . 19305 1 994 . 1 1 170 170 VAL HG21 H 1 0.909 . . 2 . . . A 170 VAL HG21 . 19305 1 995 . 1 1 170 170 VAL HG22 H 1 0.909 . . 2 . . . A 170 VAL HG22 . 19305 1 996 . 1 1 170 170 VAL HG23 H 1 0.909 . . 2 . . . A 170 VAL HG23 . 19305 1 997 . 1 1 170 170 VAL C C 13 174.560 . . 1 . . . A 170 VAL C . 19305 1 998 . 1 1 170 170 VAL CA C 13 61.814 . . 1 . . . A 170 VAL CA . 19305 1 999 . 1 1 170 170 VAL CB C 13 33.817 . . 1 . . . A 170 VAL CB . 19305 1 1000 . 1 1 170 170 VAL CG1 C 13 22.521 . . 1 . . . A 170 VAL CG1 . 19305 1 1001 . 1 1 170 170 VAL CG2 C 13 21.044 . . 1 . . . A 170 VAL CG2 . 19305 1 1002 . 1 1 170 170 VAL N N 15 122.053 . . 1 . . . A 170 VAL N . 19305 1 1003 . 1 1 171 171 GLN H H 1 9.370 . . 1 . . . A 171 GLN H . 19305 1 1004 . 1 1 171 171 GLN C C 13 174.334 . . 1 . . . A 171 GLN C . 19305 1 1005 . 1 1 171 171 GLN CA C 13 54.400 . . 1 . . . A 171 GLN CA . 19305 1 1006 . 1 1 171 171 GLN CB C 13 30.968 . . 1 . . . A 171 GLN CB . 19305 1 1007 . 1 1 171 171 GLN N N 15 129.880 . . 1 . . . A 171 GLN N . 19305 1 1008 . 1 1 172 172 THR H H 1 9.106 . . 1 . . . A 172 THR H . 19305 1 1009 . 1 1 172 172 THR HG1 H 1 6.174 . . 1 . . . A 172 THR HG1 . 19305 1 1010 . 1 1 172 172 THR C C 13 171.373 . . 1 . . . A 172 THR C . 19305 1 1011 . 1 1 172 172 THR CA C 13 60.663 . . 1 . . . A 172 THR CA . 19305 1 1012 . 1 1 172 172 THR CB C 13 70.489 . . 1 . . . A 172 THR CB . 19305 1 1013 . 1 1 172 172 THR N N 15 117.396 . . 1 . . . A 172 THR N . 19305 1 1014 . 1 1 173 173 LYS H H 1 7.956 . . 1 . . . A 173 LYS H . 19305 1 1015 . 1 1 173 173 LYS C C 13 174.147 . . 1 . . . A 173 LYS C . 19305 1 1016 . 1 1 173 173 LYS CA C 13 53.075 . . 1 . . . A 173 LYS CA . 19305 1 1017 . 1 1 173 173 LYS CB C 13 32.211 . . 1 . . . A 173 LYS CB . 19305 1 1018 . 1 1 173 173 LYS N N 15 127.433 . . 1 . . . A 173 LYS N . 19305 1 1019 . 1 1 174 174 PRO C C 13 179.171 . . 1 . . . A 174 PRO C . 19305 1 1020 . 1 1 175 175 GLY H H 1 8.669 . . 1 . . . A 175 GLY H . 19305 1 1021 . 1 1 175 175 GLY C C 13 173.176 . . 1 . . . A 175 GLY C . 19305 1 1022 . 1 1 175 175 GLY CA C 13 43.346 . . 1 . . . A 175 GLY CA . 19305 1 1023 . 1 1 175 175 GLY N N 15 107.331 . . 1 . . . A 175 GLY N . 19305 1 1024 . 1 1 176 176 LEU H H 1 8.561 . . 1 . . . A 176 LEU H . 19305 1 1025 . 1 1 176 176 LEU HD11 H 1 0.924 . . 2 . . . A 176 LEU HD11 . 19305 1 1026 . 1 1 176 176 LEU HD12 H 1 0.924 . . 2 . . . A 176 LEU HD12 . 19305 1 1027 . 1 1 176 176 LEU HD13 H 1 0.924 . . 2 . . . A 176 LEU HD13 . 19305 1 1028 . 1 1 176 176 LEU HD21 H 1 1.022 . . 2 . . . A 176 LEU HD21 . 19305 1 1029 . 1 1 176 176 LEU HD22 H 1 1.022 . . 2 . . . A 176 LEU HD22 . 19305 1 1030 . 1 1 176 176 LEU HD23 H 1 1.022 . . 2 . . . A 176 LEU HD23 . 19305 1 1031 . 1 1 176 176 LEU C C 13 176.252 . . 1 . . . A 176 LEU C . 19305 1 1032 . 1 1 176 176 LEU CA C 13 54.271 . . 1 . . . A 176 LEU CA . 19305 1 1033 . 1 1 176 176 LEU CB C 13 46.561 . . 1 . . . A 176 LEU CB . 19305 1 1034 . 1 1 176 176 LEU CD1 C 13 25.455 . . 1 . . . A 176 LEU CD1 . 19305 1 1035 . 1 1 176 176 LEU CD2 C 13 24.559 . . 1 . . . A 176 LEU CD2 . 19305 1 1036 . 1 1 176 176 LEU N N 15 117.403 . . 1 . . . A 176 LEU N . 19305 1 1037 . 1 1 177 177 PHE H H 1 9.447 . . 1 . . . A 177 PHE H . 19305 1 1038 . 1 1 177 177 PHE C C 13 176.576 . . 1 . . . A 177 PHE C . 19305 1 1039 . 1 1 177 177 PHE CA C 13 53.325 . . 1 . . . A 177 PHE CA . 19305 1 1040 . 1 1 177 177 PHE CB C 13 39.220 . . 1 . . . A 177 PHE CB . 19305 1 1041 . 1 1 177 177 PHE N N 15 119.142 . . 1 . . . A 177 PHE N . 19305 1 1042 . 1 1 178 178 LYS H H 1 9.252 . . 1 . . . A 178 LYS H . 19305 1 1043 . 1 1 178 178 LYS C C 13 177.014 . . 1 . . . A 178 LYS C . 19305 1 1044 . 1 1 178 178 LYS CA C 13 55.933 . . 1 . . . A 178 LYS CA . 19305 1 1045 . 1 1 178 178 LYS CB C 13 31.850 . . 1 . . . A 178 LYS CB . 19305 1 1046 . 1 1 178 178 LYS N N 15 122.467 . . 1 . . . A 178 LYS N . 19305 1 1047 . 1 1 179 179 THR H H 1 8.049 . . 1 . . . A 179 THR H . 19305 1 1048 . 1 1 179 179 THR HG1 H 1 6.114 . . 1 . . . A 179 THR HG1 . 19305 1 1049 . 1 1 179 179 THR C C 13 176.117 . . 1 . . . A 179 THR C . 19305 1 1050 . 1 1 179 179 THR CA C 13 59.964 . . 1 . . . A 179 THR CA . 19305 1 1051 . 1 1 179 179 THR CB C 13 72.252 . . 1 . . . A 179 THR CB . 19305 1 1052 . 1 1 179 179 THR N N 15 115.155 . . 1 . . . A 179 THR N . 19305 1 1053 . 1 1 180 180 ASN C C 13 176.004 . . 1 . . . A 180 ASN C . 19305 1 1054 . 1 1 180 180 ASN CA C 13 55.133 . . 1 . . . A 180 ASN CA . 19305 1 1055 . 1 1 180 180 ASN CB C 13 37.213 . . 1 . . . A 180 ASN CB . 19305 1 1056 . 1 1 181 181 ALA H H 1 8.341 . . 1 . . . A 181 ALA H . 19305 1 1057 . 1 1 181 181 ALA C C 13 177.328 . . 1 . . . A 181 ALA C . 19305 1 1058 . 1 1 181 181 ALA CA C 13 51.689 . . 1 . . . A 181 ALA CA . 19305 1 1059 . 1 1 181 181 ALA CB C 13 19.432 . . 1 . . . A 181 ALA CB . 19305 1 1060 . 1 1 181 181 ALA N N 15 122.050 . . 1 . . . A 181 ALA N . 19305 1 1061 . 1 1 182 182 GLY H H 1 7.488 . . 1 . . . A 182 GLY H . 19305 1 1062 . 1 1 182 182 GLY C C 13 174.632 . . 1 . . . A 182 GLY C . 19305 1 1063 . 1 1 182 182 GLY CA C 13 44.560 . . 1 . . . A 182 GLY CA . 19305 1 1064 . 1 1 182 182 GLY N N 15 107.872 . . 1 . . . A 182 GLY N . 19305 1 1065 . 1 1 183 183 THR H H 1 8.703 . . 1 . . . A 183 THR H . 19305 1 1066 . 1 1 183 183 THR C C 13 175.185 . . 1 . . . A 183 THR C . 19305 1 1067 . 1 1 183 183 THR CA C 13 61.589 . . 1 . . . A 183 THR CA . 19305 1 1068 . 1 1 183 183 THR CB C 13 70.938 . . 1 . . . A 183 THR CB . 19305 1 1069 . 1 1 183 183 THR N N 15 116.595 . . 1 . . . A 183 THR N . 19305 1 1070 . 1 1 184 184 ILE H H 1 9.096 . . 1 . . . A 184 ILE H . 19305 1 1071 . 1 1 184 184 ILE HD11 H 1 0.889 . . 1 . . . A 184 ILE HD11 . 19305 1 1072 . 1 1 184 184 ILE HD12 H 1 0.889 . . 1 . . . A 184 ILE HD12 . 19305 1 1073 . 1 1 184 184 ILE HD13 H 1 0.889 . . 1 . . . A 184 ILE HD13 . 19305 1 1074 . 1 1 184 184 ILE C C 13 175.703 . . 1 . . . A 184 ILE C . 19305 1 1075 . 1 1 184 184 ILE CA C 13 60.054 . . 1 . . . A 184 ILE CA . 19305 1 1076 . 1 1 184 184 ILE CB C 13 42.659 . . 1 . . . A 184 ILE CB . 19305 1 1077 . 1 1 184 184 ILE CD1 C 13 14.200 . . 1 . . . A 184 ILE CD1 . 19305 1 1078 . 1 1 184 184 ILE N N 15 123.398 . . 1 . . . A 184 ILE N . 19305 1 1079 . 1 1 185 185 GLY H H 1 9.110 . . 1 . . . A 185 GLY H . 19305 1 1080 . 1 1 185 185 GLY C C 13 172.577 . . 1 . . . A 185 GLY C . 19305 1 1081 . 1 1 185 185 GLY CA C 13 46.608 . . 1 . . . A 185 GLY CA . 19305 1 1082 . 1 1 185 185 GLY N N 15 111.487 . . 1 . . . A 185 GLY N . 19305 1 1083 . 1 1 186 186 ALA H H 1 7.027 . . 1 . . . A 186 ALA H . 19305 1 1084 . 1 1 186 186 ALA C C 13 176.406 . . 1 . . . A 186 ALA C . 19305 1 1085 . 1 1 186 186 ALA CA C 13 50.261 . . 1 . . . A 186 ALA CA . 19305 1 1086 . 1 1 186 186 ALA CB C 13 19.975 . . 1 . . . A 186 ALA CB . 19305 1 1087 . 1 1 186 186 ALA N N 15 123.555 . . 1 . . . A 186 ALA N . 19305 1 1088 . 1 1 187 187 VAL H H 1 9.219 . . 1 . . . A 187 VAL H . 19305 1 1089 . 1 1 187 187 VAL HG11 H 1 0.664 . . 2 . . . A 187 VAL HG11 . 19305 1 1090 . 1 1 187 187 VAL HG12 H 1 0.664 . . 2 . . . A 187 VAL HG12 . 19305 1 1091 . 1 1 187 187 VAL HG13 H 1 0.664 . . 2 . . . A 187 VAL HG13 . 19305 1 1092 . 1 1 187 187 VAL HG21 H 1 0.825 . . 2 . . . A 187 VAL HG21 . 19305 1 1093 . 1 1 187 187 VAL HG22 H 1 0.825 . . 2 . . . A 187 VAL HG22 . 19305 1 1094 . 1 1 187 187 VAL HG23 H 1 0.825 . . 2 . . . A 187 VAL HG23 . 19305 1 1095 . 1 1 187 187 VAL C C 13 175.719 . . 1 . . . A 187 VAL C . 19305 1 1096 . 1 1 187 187 VAL CA C 13 59.099 . . 1 . . . A 187 VAL CA . 19305 1 1097 . 1 1 187 187 VAL CB C 13 33.105 . . 1 . . . A 187 VAL CB . 19305 1 1098 . 1 1 187 187 VAL CG1 C 13 22.054 . . 1 . . . A 187 VAL CG1 . 19305 1 1099 . 1 1 187 187 VAL CG2 C 13 19.984 . . 1 . . . A 187 VAL CG2 . 19305 1 1100 . 1 1 187 187 VAL N N 15 116.461 . . 1 . . . A 187 VAL N . 19305 1 1101 . 1 1 188 188 SER H H 1 9.724 . . 1 . . . A 188 SER H . 19305 1 1102 . 1 1 188 188 SER C C 13 174.177 . . 1 . . . A 188 SER C . 19305 1 1103 . 1 1 188 188 SER CA C 13 54.874 . . 1 . . . A 188 SER CA . 19305 1 1104 . 1 1 188 188 SER CB C 13 62.360 . . 1 . . . A 188 SER CB . 19305 1 1105 . 1 1 188 188 SER N N 15 127.219 . . 1 . . . A 188 SER N . 19305 1 1106 . 1 1 189 189 LEU H H 1 6.944 . . 1 . . . A 189 LEU H . 19305 1 1107 . 1 1 189 189 LEU HD11 H 1 0.731 . . 2 . . . A 189 LEU HD11 . 19305 1 1108 . 1 1 189 189 LEU HD12 H 1 0.731 . . 2 . . . A 189 LEU HD12 . 19305 1 1109 . 1 1 189 189 LEU HD13 H 1 0.731 . . 2 . . . A 189 LEU HD13 . 19305 1 1110 . 1 1 189 189 LEU HD21 H 1 0.708 . . 2 . . . A 189 LEU HD21 . 19305 1 1111 . 1 1 189 189 LEU HD22 H 1 0.708 . . 2 . . . A 189 LEU HD22 . 19305 1 1112 . 1 1 189 189 LEU HD23 H 1 0.708 . . 2 . . . A 189 LEU HD23 . 19305 1 1113 . 1 1 189 189 LEU C C 13 175.673 . . 1 . . . A 189 LEU C . 19305 1 1114 . 1 1 189 189 LEU CA C 13 53.331 . . 1 . . . A 189 LEU CA . 19305 1 1115 . 1 1 189 189 LEU CB C 13 46.549 . . 1 . . . A 189 LEU CB . 19305 1 1116 . 1 1 189 189 LEU CD1 C 13 26.276 . . 1 . . . A 189 LEU CD1 . 19305 1 1117 . 1 1 189 189 LEU CD2 C 13 23.469 . . 1 . . . A 189 LEU CD2 . 19305 1 1118 . 1 1 189 189 LEU N N 15 118.748 . . 1 . . . A 189 LEU N . 19305 1 1119 . 1 1 190 190 ASP H H 1 8.769 . . 1 . . . A 190 ASP H . 19305 1 1120 . 1 1 190 190 ASP C C 13 174.620 . . 1 . . . A 190 ASP C . 19305 1 1121 . 1 1 190 190 ASP CA C 13 53.305 . . 1 . . . A 190 ASP CA . 19305 1 1122 . 1 1 190 190 ASP CB C 13 41.768 . . 1 . . . A 190 ASP CB . 19305 1 1123 . 1 1 190 190 ASP N N 15 125.657 . . 1 . . . A 190 ASP N . 19305 1 1124 . 1 1 191 191 PHE H H 1 7.378 . . 1 . . . A 191 PHE H . 19305 1 1125 . 1 1 191 191 PHE C C 13 175.199 . . 1 . . . A 191 PHE C . 19305 1 1126 . 1 1 191 191 PHE CA C 13 55.789 . . 1 . . . A 191 PHE CA . 19305 1 1127 . 1 1 191 191 PHE CB C 13 42.202 . . 1 . . . A 191 PHE CB . 19305 1 1128 . 1 1 191 191 PHE N N 15 122.948 . . 1 . . . A 191 PHE N . 19305 1 1129 . 1 1 192 192 SER H H 1 9.366 . . 1 . . . A 192 SER H . 19305 1 1130 . 1 1 192 192 SER HG H 1 6.327 . . 1 . . . A 192 SER HG . 19305 1 1131 . 1 1 192 192 SER CA C 13 58.019 . . 1 . . . A 192 SER CA . 19305 1 1132 . 1 1 192 192 SER CB C 13 63.378 . . 1 . . . A 192 SER CB . 19305 1 1133 . 1 1 192 192 SER N N 15 114.285 . . 1 . . . A 192 SER N . 19305 1 1134 . 1 1 194 194 GLY C C 13 176.915 . . 1 . . . A 194 GLY C . 19305 1 1135 . 1 1 194 194 GLY CA C 13 45.261 . . 1 . . . A 194 GLY CA . 19305 1 1136 . 1 1 195 195 THR H H 1 12.200 . . 1 . . . A 195 THR H . 19305 1 1137 . 1 1 195 195 THR HG1 H 1 6.324 . . 1 . . . A 195 THR HG1 . 19305 1 1138 . 1 1 195 195 THR C C 13 175.659 . . 1 . . . A 195 THR C . 19305 1 1139 . 1 1 195 195 THR CA C 13 64.790 . . 1 . . . A 195 THR CA . 19305 1 1140 . 1 1 195 195 THR CB C 13 69.236 . . 1 . . . A 195 THR CB . 19305 1 1141 . 1 1 195 195 THR N N 15 119.714 . . 1 . . . A 195 THR N . 19305 1 1142 . 1 1 196 196 SER H H 1 13.087 . . 1 . . . A 196 SER H . 19305 1 1143 . 1 1 196 196 SER C C 13 172.867 . . 1 . . . A 196 SER C . 19305 1 1144 . 1 1 196 196 SER CA C 13 59.657 . . 1 . . . A 196 SER CA . 19305 1 1145 . 1 1 196 196 SER CB C 13 68.024 . . 1 . . . A 196 SER CB . 19305 1 1146 . 1 1 196 196 SER N N 15 130.630 . . 1 . . . A 196 SER N . 19305 1 1147 . 1 1 197 197 GLY H H 1 10.195 . . 1 . . . A 197 GLY H . 19305 1 1148 . 1 1 197 197 GLY C C 13 173.096 . . 1 . . . A 197 GLY C . 19305 1 1149 . 1 1 197 197 GLY CA C 13 44.597 . . 1 . . . A 197 GLY CA . 19305 1 1150 . 1 1 197 197 GLY N N 15 112.205 . . 1 . . . A 197 GLY N . 19305 1 1151 . 1 1 198 198 SER H H 1 8.504 . . 1 . . . A 198 SER H . 19305 1 1152 . 1 1 198 198 SER HG H 1 5.972 . . 1 . . . A 198 SER HG . 19305 1 1153 . 1 1 198 198 SER CA C 13 59.973 . . 1 . . . A 198 SER CA . 19305 1 1154 . 1 1 198 198 SER CB C 13 61.772 . . 1 . . . A 198 SER CB . 19305 1 1155 . 1 1 198 198 SER N N 15 115.961 . . 1 . . . A 198 SER N . 19305 1 1156 . 1 1 199 199 PRO C C 13 174.036 . . 1 . . . A 199 PRO C . 19305 1 1157 . 1 1 199 199 PRO CA C 13 63.142 . . 1 . . . A 199 PRO CA . 19305 1 1158 . 1 1 199 199 PRO CB C 13 32.279 . . 1 . . . A 199 PRO CB . 19305 1 1159 . 1 1 200 200 ILE H H 1 8.400 . . 1 . . . A 200 ILE H . 19305 1 1160 . 1 1 200 200 ILE HD11 H 1 0.701 . . 1 . . . A 200 ILE HD11 . 19305 1 1161 . 1 1 200 200 ILE HD12 H 1 0.701 . . 1 . . . A 200 ILE HD12 . 19305 1 1162 . 1 1 200 200 ILE HD13 H 1 0.701 . . 1 . . . A 200 ILE HD13 . 19305 1 1163 . 1 1 200 200 ILE C C 13 176.606 . . 1 . . . A 200 ILE C . 19305 1 1164 . 1 1 200 200 ILE CA C 13 60.377 . . 1 . . . A 200 ILE CA . 19305 1 1165 . 1 1 200 200 ILE CB C 13 37.704 . . 1 . . . A 200 ILE CB . 19305 1 1166 . 1 1 200 200 ILE CD1 C 13 15.118 . . 1 . . . A 200 ILE CD1 . 19305 1 1167 . 1 1 200 200 ILE N N 15 119.711 . . 1 . . . A 200 ILE N . 19305 1 1168 . 1 1 201 201 ILE H H 1 9.846 . . 1 . . . A 201 ILE H . 19305 1 1169 . 1 1 201 201 ILE HD11 H 1 0.842 . . 1 . . . A 201 ILE HD11 . 19305 1 1170 . 1 1 201 201 ILE HD12 H 1 0.842 . . 1 . . . A 201 ILE HD12 . 19305 1 1171 . 1 1 201 201 ILE HD13 H 1 0.842 . . 1 . . . A 201 ILE HD13 . 19305 1 1172 . 1 1 201 201 ILE C C 13 176.163 . . 1 . . . A 201 ILE C . 19305 1 1173 . 1 1 201 201 ILE CA C 13 60.409 . . 1 . . . A 201 ILE CA . 19305 1 1174 . 1 1 201 201 ILE CB C 13 42.245 . . 1 . . . A 201 ILE CB . 19305 1 1175 . 1 1 201 201 ILE CD1 C 13 15.243 . . 1 . . . A 201 ILE CD1 . 19305 1 1176 . 1 1 201 201 ILE N N 15 125.963 . . 1 . . . A 201 ILE N . 19305 1 1177 . 1 1 202 202 ASP H H 1 8.865 . . 1 . . . A 202 ASP H . 19305 1 1178 . 1 1 202 202 ASP C C 13 178.997 . . 1 . . . A 202 ASP C . 19305 1 1179 . 1 1 202 202 ASP CA C 13 52.213 . . 1 . . . A 202 ASP CA . 19305 1 1180 . 1 1 202 202 ASP CB C 13 42.720 . . 1 . . . A 202 ASP CB . 19305 1 1181 . 1 1 202 202 ASP N N 15 122.065 . . 1 . . . A 202 ASP N . 19305 1 1182 . 1 1 203 203 LYS H H 1 7.980 . . 1 . . . A 203 LYS H . 19305 1 1183 . 1 1 203 203 LYS C C 13 178.991 . . 1 . . . A 203 LYS C . 19305 1 1184 . 1 1 203 203 LYS CA C 13 57.952 . . 1 . . . A 203 LYS CA . 19305 1 1185 . 1 1 203 203 LYS CB C 13 31.282 . . 1 . . . A 203 LYS CB . 19305 1 1186 . 1 1 203 203 LYS N N 15 115.843 . . 1 . . . A 203 LYS N . 19305 1 1187 . 1 1 204 204 LYS H H 1 7.784 . . 1 . . . A 204 LYS H . 19305 1 1188 . 1 1 204 204 LYS C C 13 177.772 . . 1 . . . A 204 LYS C . 19305 1 1189 . 1 1 204 204 LYS CA C 13 55.695 . . 1 . . . A 204 LYS CA . 19305 1 1190 . 1 1 204 204 LYS CB C 13 31.283 . . 1 . . . A 204 LYS CB . 19305 1 1191 . 1 1 204 204 LYS N N 15 118.160 . . 1 . . . A 204 LYS N . 19305 1 1192 . 1 1 205 205 GLY H H 1 8.726 . . 1 . . . A 205 GLY H . 19305 1 1193 . 1 1 205 205 GLY C C 13 174.581 . . 1 . . . A 205 GLY C . 19305 1 1194 . 1 1 205 205 GLY CA C 13 45.755 . . 1 . . . A 205 GLY CA . 19305 1 1195 . 1 1 205 205 GLY N N 15 109.443 . . 1 . . . A 205 GLY N . 19305 1 1196 . 1 1 206 206 LYS H H 1 8.510 . . 1 . . . A 206 LYS H . 19305 1 1197 . 1 1 206 206 LYS C C 13 176.298 . . 1 . . . A 206 LYS C . 19305 1 1198 . 1 1 206 206 LYS CA C 13 54.207 . . 1 . . . A 206 LYS CA . 19305 1 1199 . 1 1 206 206 LYS CB C 13 31.130 . . 1 . . . A 206 LYS CB . 19305 1 1200 . 1 1 206 206 LYS N N 15 119.625 . . 1 . . . A 206 LYS N . 19305 1 1201 . 1 1 207 207 VAL H H 1 9.106 . . 1 . . . A 207 VAL H . 19305 1 1202 . 1 1 207 207 VAL HG11 H 1 1.021 . . 2 . . . A 207 VAL HG11 . 19305 1 1203 . 1 1 207 207 VAL HG12 H 1 1.021 . . 2 . . . A 207 VAL HG12 . 19305 1 1204 . 1 1 207 207 VAL HG13 H 1 1.021 . . 2 . . . A 207 VAL HG13 . 19305 1 1205 . 1 1 207 207 VAL HG21 H 1 0.913 . . 2 . . . A 207 VAL HG21 . 19305 1 1206 . 1 1 207 207 VAL HG22 H 1 0.913 . . 2 . . . A 207 VAL HG22 . 19305 1 1207 . 1 1 207 207 VAL HG23 H 1 0.913 . . 2 . . . A 207 VAL HG23 . 19305 1 1208 . 1 1 207 207 VAL C C 13 177.560 . . 1 . . . A 207 VAL C . 19305 1 1209 . 1 1 207 207 VAL CA C 13 62.691 . . 1 . . . A 207 VAL CA . 19305 1 1210 . 1 1 207 207 VAL CB C 13 30.300 . . 1 . . . A 207 VAL CB . 19305 1 1211 . 1 1 207 207 VAL CG1 C 13 24.115 . . 1 . . . A 207 VAL CG1 . 19305 1 1212 . 1 1 207 207 VAL CG2 C 13 22.365 . . 1 . . . A 207 VAL CG2 . 19305 1 1213 . 1 1 207 207 VAL N N 15 123.120 . . 1 . . . A 207 VAL N . 19305 1 1214 . 1 1 208 208 VAL H H 1 9.038 . . 1 . . . A 208 VAL H . 19305 1 1215 . 1 1 208 208 VAL HG11 H 1 0.876 . . 2 . . . A 208 VAL HG11 . 19305 1 1216 . 1 1 208 208 VAL HG12 H 1 0.876 . . 2 . . . A 208 VAL HG12 . 19305 1 1217 . 1 1 208 208 VAL HG13 H 1 0.876 . . 2 . . . A 208 VAL HG13 . 19305 1 1218 . 1 1 208 208 VAL HG21 H 1 0.679 . . 2 . . . A 208 VAL HG21 . 19305 1 1219 . 1 1 208 208 VAL HG22 H 1 0.679 . . 2 . . . A 208 VAL HG22 . 19305 1 1220 . 1 1 208 208 VAL HG23 H 1 0.679 . . 2 . . . A 208 VAL HG23 . 19305 1 1221 . 1 1 208 208 VAL C C 13 175.408 . . 1 . . . A 208 VAL C . 19305 1 1222 . 1 1 208 208 VAL CA C 13 60.500 . . 1 . . . A 208 VAL CA . 19305 1 1223 . 1 1 208 208 VAL CB C 13 30.010 . . 1 . . . A 208 VAL CB . 19305 1 1224 . 1 1 208 208 VAL CG1 C 13 22.765 . . 1 . . . A 208 VAL CG1 . 19305 1 1225 . 1 1 208 208 VAL CG2 C 13 19.421 . . 1 . . . A 208 VAL CG2 . 19305 1 1226 . 1 1 208 208 VAL N N 15 120.501 . . 1 . . . A 208 VAL N . 19305 1 1227 . 1 1 209 209 GLY H H 1 7.552 . . 1 . . . A 209 GLY H . 19305 1 1228 . 1 1 209 209 GLY C C 13 170.504 . . 1 . . . A 209 GLY C . 19305 1 1229 . 1 1 209 209 GLY CA C 13 45.074 . . 1 . . . A 209 GLY CA . 19305 1 1230 . 1 1 209 209 GLY N N 15 104.406 . . 1 . . . A 209 GLY N . 19305 1 1231 . 1 1 210 210 LEU H H 1 9.315 . . 1 . . . A 210 LEU H . 19305 1 1232 . 1 1 210 210 LEU HD11 H 1 1.029 . . 2 . . . A 210 LEU HD11 . 19305 1 1233 . 1 1 210 210 LEU HD12 H 1 1.029 . . 2 . . . A 210 LEU HD12 . 19305 1 1234 . 1 1 210 210 LEU HD13 H 1 1.029 . . 2 . . . A 210 LEU HD13 . 19305 1 1235 . 1 1 210 210 LEU HD21 H 1 0.816 . . 2 . . . A 210 LEU HD21 . 19305 1 1236 . 1 1 210 210 LEU HD22 H 1 0.816 . . 2 . . . A 210 LEU HD22 . 19305 1 1237 . 1 1 210 210 LEU HD23 H 1 0.816 . . 2 . . . A 210 LEU HD23 . 19305 1 1238 . 1 1 210 210 LEU C C 13 176.866 . . 1 . . . A 210 LEU C . 19305 1 1239 . 1 1 210 210 LEU CA C 13 53.477 . . 1 . . . A 210 LEU CA . 19305 1 1240 . 1 1 210 210 LEU CB C 13 44.237 . . 1 . . . A 210 LEU CB . 19305 1 1241 . 1 1 210 210 LEU CD1 C 13 26.594 . . 1 . . . A 210 LEU CD1 . 19305 1 1242 . 1 1 210 210 LEU CD2 C 13 21.621 . . 1 . . . A 210 LEU CD2 . 19305 1 1243 . 1 1 210 210 LEU N N 15 116.749 . . 1 . . . A 210 LEU N . 19305 1 1244 . 1 1 211 211 TYR H H 1 8.805 . . 1 . . . A 211 TYR H . 19305 1 1245 . 1 1 211 211 TYR C C 13 175.398 . . 1 . . . A 211 TYR C . 19305 1 1246 . 1 1 211 211 TYR CA C 13 58.441 . . 1 . . . A 211 TYR CA . 19305 1 1247 . 1 1 211 211 TYR CB C 13 41.028 . . 1 . . . A 211 TYR CB . 19305 1 1248 . 1 1 211 211 TYR N N 15 121.034 . . 1 . . . A 211 TYR N . 19305 1 1249 . 1 1 212 212 GLY H H 1 8.115 . . 1 . . . A 212 GLY H . 19305 1 1250 . 1 1 212 212 GLY C C 13 172.822 . . 1 . . . A 212 GLY C . 19305 1 1251 . 1 1 212 212 GLY CA C 13 46.525 . . 1 . . . A 212 GLY CA . 19305 1 1252 . 1 1 212 212 GLY N N 15 112.831 . . 1 . . . A 212 GLY N . 19305 1 1253 . 1 1 213 213 ASN H H 1 9.511 . . 1 . . . A 213 ASN H . 19305 1 1254 . 1 1 213 213 ASN C C 13 174.870 . . 1 . . . A 213 ASN C . 19305 1 1255 . 1 1 213 213 ASN CA C 13 52.940 . . 1 . . . A 213 ASN CA . 19305 1 1256 . 1 1 213 213 ASN CB C 13 40.948 . . 1 . . . A 213 ASN CB . 19305 1 1257 . 1 1 213 213 ASN N N 15 122.619 . . 1 . . . A 213 ASN N . 19305 1 1258 . 1 1 214 214 GLY H H 1 7.869 . . 1 . . . A 214 GLY H . 19305 1 1259 . 1 1 214 214 GLY C C 13 172.019 . . 1 . . . A 214 GLY C . 19305 1 1260 . 1 1 214 214 GLY CA C 13 46.870 . . 1 . . . A 214 GLY CA . 19305 1 1261 . 1 1 214 214 GLY N N 15 112.816 . . 1 . . . A 214 GLY N . 19305 1 1262 . 1 1 215 215 VAL H H 1 8.410 . . 1 . . . A 215 VAL H . 19305 1 1263 . 1 1 215 215 VAL HG11 H 1 0.489 . . 2 . . . A 215 VAL HG11 . 19305 1 1264 . 1 1 215 215 VAL HG12 H 1 0.489 . . 2 . . . A 215 VAL HG12 . 19305 1 1265 . 1 1 215 215 VAL HG13 H 1 0.489 . . 2 . . . A 215 VAL HG13 . 19305 1 1266 . 1 1 215 215 VAL HG21 H 1 0.557 . . 2 . . . A 215 VAL HG21 . 19305 1 1267 . 1 1 215 215 VAL HG22 H 1 0.557 . . 2 . . . A 215 VAL HG22 . 19305 1 1268 . 1 1 215 215 VAL HG23 H 1 0.557 . . 2 . . . A 215 VAL HG23 . 19305 1 1269 . 1 1 215 215 VAL C C 13 172.625 . . 1 . . . A 215 VAL C . 19305 1 1270 . 1 1 215 215 VAL CA C 13 58.982 . . 1 . . . A 215 VAL CA . 19305 1 1271 . 1 1 215 215 VAL CB C 13 35.635 . . 1 . . . A 215 VAL CB . 19305 1 1272 . 1 1 215 215 VAL CG1 C 13 21.873 . . 1 . . . A 215 VAL CG1 . 19305 1 1273 . 1 1 215 215 VAL CG2 C 13 18.230 . . 1 . . . A 215 VAL CG2 . 19305 1 1274 . 1 1 215 215 VAL N N 15 111.633 . . 1 . . . A 215 VAL N . 19305 1 1275 . 1 1 216 216 VAL H H 1 7.798 . . 1 . . . A 216 VAL H . 19305 1 1276 . 1 1 216 216 VAL HG11 H 1 0.392 . . 2 . . . A 216 VAL HG11 . 19305 1 1277 . 1 1 216 216 VAL HG12 H 1 0.392 . . 2 . . . A 216 VAL HG12 . 19305 1 1278 . 1 1 216 216 VAL HG13 H 1 0.392 . . 2 . . . A 216 VAL HG13 . 19305 1 1279 . 1 1 216 216 VAL HG21 H 1 0.560 . . 2 . . . A 216 VAL HG21 . 19305 1 1280 . 1 1 216 216 VAL HG22 H 1 0.560 . . 2 . . . A 216 VAL HG22 . 19305 1 1281 . 1 1 216 216 VAL HG23 H 1 0.560 . . 2 . . . A 216 VAL HG23 . 19305 1 1282 . 1 1 216 216 VAL C C 13 178.148 . . 1 . . . A 216 VAL C . 19305 1 1283 . 1 1 216 216 VAL CA C 13 60.523 . . 1 . . . A 216 VAL CA . 19305 1 1284 . 1 1 216 216 VAL CB C 13 32.628 . . 1 . . . A 216 VAL CB . 19305 1 1285 . 1 1 216 216 VAL CG1 C 13 20.225 . . 1 . . . A 216 VAL CG1 . 19305 1 1286 . 1 1 216 216 VAL CG2 C 13 22.163 . . 1 . . . A 216 VAL CG2 . 19305 1 1287 . 1 1 216 216 VAL N N 15 118.114 . . 1 . . . A 216 VAL N . 19305 1 1288 . 1 1 217 217 THR H H 1 8.992 . . 1 . . . A 217 THR H . 19305 1 1289 . 1 1 217 217 THR HG1 H 1 5.127 . . 1 . . . A 217 THR HG1 . 19305 1 1290 . 1 1 217 217 THR C C 13 177.924 . . 1 . . . A 217 THR C . 19305 1 1291 . 1 1 217 217 THR CA C 13 61.389 . . 1 . . . A 217 THR CA . 19305 1 1292 . 1 1 217 217 THR CB C 13 70.852 . . 1 . . . A 217 THR CB . 19305 1 1293 . 1 1 217 217 THR N N 15 117.850 . . 1 . . . A 217 THR N . 19305 1 1294 . 1 1 219 219 SER H H 1 7.938 . . 1 . . . A 219 SER H . 19305 1 1295 . 1 1 219 219 SER C C 13 175.554 . . 1 . . . A 219 SER C . 19305 1 1296 . 1 1 219 219 SER CA C 13 58.476 . . 1 . . . A 219 SER CA . 19305 1 1297 . 1 1 219 219 SER CB C 13 63.385 . . 1 . . . A 219 SER CB . 19305 1 1298 . 1 1 219 219 SER N N 15 111.213 . . 1 . . . A 219 SER N . 19305 1 1299 . 1 1 220 220 GLY H H 1 8.123 . . 1 . . . A 220 GLY H . 19305 1 1300 . 1 1 220 220 GLY C C 13 174.196 . . 1 . . . A 220 GLY C . 19305 1 1301 . 1 1 220 220 GLY CA C 13 44.906 . . 1 . . . A 220 GLY CA . 19305 1 1302 . 1 1 220 220 GLY N N 15 110.719 . . 1 . . . A 220 GLY N . 19305 1 1303 . 1 1 221 221 ALA H H 1 7.268 . . 1 . . . A 221 ALA H . 19305 1 1304 . 1 1 221 221 ALA C C 13 176.548 . . 1 . . . A 221 ALA C . 19305 1 1305 . 1 1 221 221 ALA CA C 13 51.770 . . 1 . . . A 221 ALA CA . 19305 1 1306 . 1 1 221 221 ALA CB C 13 18.488 . . 1 . . . A 221 ALA CB . 19305 1 1307 . 1 1 221 221 ALA N N 15 123.931 . . 1 . . . A 221 ALA N . 19305 1 1308 . 1 1 222 222 TYR H H 1 8.162 . . 1 . . . A 222 TYR H . 19305 1 1309 . 1 1 222 222 TYR C C 13 175.036 . . 1 . . . A 222 TYR C . 19305 1 1310 . 1 1 222 222 TYR CA C 13 58.043 . . 1 . . . A 222 TYR CA . 19305 1 1311 . 1 1 222 222 TYR CB C 13 39.754 . . 1 . . . A 222 TYR CB . 19305 1 1312 . 1 1 222 222 TYR N N 15 122.796 . . 1 . . . A 222 TYR N . 19305 1 1313 . 1 1 223 223 VAL H H 1 7.957 . . 1 . . . A 223 VAL H . 19305 1 1314 . 1 1 223 223 VAL HG11 H 1 0.209 . . 2 . . . A 223 VAL HG11 . 19305 1 1315 . 1 1 223 223 VAL HG12 H 1 0.209 . . 2 . . . A 223 VAL HG12 . 19305 1 1316 . 1 1 223 223 VAL HG13 H 1 0.209 . . 2 . . . A 223 VAL HG13 . 19305 1 1317 . 1 1 223 223 VAL HG21 H 1 0.492 . . 2 . . . A 223 VAL HG21 . 19305 1 1318 . 1 1 223 223 VAL HG22 H 1 0.492 . . 2 . . . A 223 VAL HG22 . 19305 1 1319 . 1 1 223 223 VAL HG23 H 1 0.492 . . 2 . . . A 223 VAL HG23 . 19305 1 1320 . 1 1 223 223 VAL C C 13 175.171 . . 1 . . . A 223 VAL C . 19305 1 1321 . 1 1 223 223 VAL CA C 13 60.198 . . 1 . . . A 223 VAL CA . 19305 1 1322 . 1 1 223 223 VAL CB C 13 33.258 . . 1 . . . A 223 VAL CB . 19305 1 1323 . 1 1 223 223 VAL CG1 C 13 23.707 . . 1 . . . A 223 VAL CG1 . 19305 1 1324 . 1 1 223 223 VAL CG2 C 13 20.138 . . 1 . . . A 223 VAL CG2 . 19305 1 1325 . 1 1 223 223 VAL N N 15 125.985 . . 1 . . . A 223 VAL N . 19305 1 1326 . 1 1 224 224 SER H H 1 8.507 . . 1 . . . A 224 SER H . 19305 1 1327 . 1 1 224 224 SER HG H 1 5.289 . . 1 . . . A 224 SER HG . 19305 1 1328 . 1 1 224 224 SER C C 13 176.078 . . 1 . . . A 224 SER C . 19305 1 1329 . 1 1 224 224 SER CA C 13 55.947 . . 1 . . . A 224 SER CA . 19305 1 1330 . 1 1 224 224 SER CB C 13 66.563 . . 1 . . . A 224 SER CB . 19305 1 1331 . 1 1 224 224 SER N N 15 117.035 . . 1 . . . A 224 SER N . 19305 1 1332 . 1 1 225 225 ALA H H 1 9.539 . . 1 . . . A 225 ALA H . 19305 1 1333 . 1 1 225 225 ALA C C 13 180.182 . . 1 . . . A 225 ALA C . 19305 1 1334 . 1 1 225 225 ALA CA C 13 53.348 . . 1 . . . A 225 ALA CA . 19305 1 1335 . 1 1 225 225 ALA CB C 13 18.736 . . 1 . . . A 225 ALA CB . 19305 1 1336 . 1 1 225 225 ALA N N 15 129.675 . . 1 . . . A 225 ALA N . 19305 1 1337 . 1 1 226 226 ILE H H 1 7.868 . . 1 . . . A 226 ILE H . 19305 1 1338 . 1 1 226 226 ILE HD11 H 1 -0.033 . . 1 . . . A 226 ILE HD11 . 19305 1 1339 . 1 1 226 226 ILE HD12 H 1 -0.033 . . 1 . . . A 226 ILE HD12 . 19305 1 1340 . 1 1 226 226 ILE HD13 H 1 -0.033 . . 1 . . . A 226 ILE HD13 . 19305 1 1341 . 1 1 226 226 ILE C C 13 174.938 . . 1 . . . A 226 ILE C . 19305 1 1342 . 1 1 226 226 ILE CA C 13 62.123 . . 1 . . . A 226 ILE CA . 19305 1 1343 . 1 1 226 226 ILE CB C 13 35.317 . . 1 . . . A 226 ILE CB . 19305 1 1344 . 1 1 226 226 ILE CD1 C 13 12.387 . . 1 . . . A 226 ILE CD1 . 19305 1 1345 . 1 1 226 226 ILE N N 15 122.435 . . 1 . . . A 226 ILE N . 19305 1 1346 . 1 1 227 227 ALA H H 1 7.464 . . 1 . . . A 227 ALA H . 19305 1 1347 . 1 1 227 227 ALA C C 13 175.445 . . 1 . . . A 227 ALA C . 19305 1 1348 . 1 1 227 227 ALA CA C 13 53.407 . . 1 . . . A 227 ALA CA . 19305 1 1349 . 1 1 227 227 ALA CB C 13 20.555 . . 1 . . . A 227 ALA CB . 19305 1 1350 . 1 1 227 227 ALA N N 15 130.323 . . 1 . . . A 227 ALA N . 19305 1 1351 . 1 1 228 228 GLN H H 1 8.308 . . 1 . . . A 228 GLN H . 19305 1 1352 . 1 1 228 228 GLN C C 13 174.675 . . 1 . . . A 228 GLN C . 19305 1 1353 . 1 1 228 228 GLN CA C 13 53.260 . . 1 . . . A 228 GLN CA . 19305 1 1354 . 1 1 228 228 GLN CB C 13 33.316 . . 1 . . . A 228 GLN CB . 19305 1 1355 . 1 1 228 228 GLN N N 15 124.539 . . 1 . . . A 228 GLN N . 19305 1 1356 . 1 1 229 229 THR H H 1 8.040 . . 1 . . . A 229 THR H . 19305 1 1357 . 1 1 229 229 THR HG1 H 1 6.343 . . 1 . . . A 229 THR HG1 . 19305 1 1358 . 1 1 229 229 THR C C 13 172.612 . . 1 . . . A 229 THR C . 19305 1 1359 . 1 1 229 229 THR CA C 13 59.803 . . 1 . . . A 229 THR CA . 19305 1 1360 . 1 1 229 229 THR CB C 13 70.192 . . 1 . . . A 229 THR CB . 19305 1 1361 . 1 1 229 229 THR N N 15 118.345 . . 1 . . . A 229 THR N . 19305 1 1362 . 1 1 230 230 GLU H H 1 7.787 . . 1 . . . A 230 GLU H . 19305 1 1363 . 1 1 230 230 GLU C C 13 176.736 . . 1 . . . A 230 GLU C . 19305 1 1364 . 1 1 230 230 GLU CA C 13 57.048 . . 1 . . . A 230 GLU CA . 19305 1 1365 . 1 1 230 230 GLU CB C 13 29.811 . . 1 . . . A 230 GLU CB . 19305 1 1366 . 1 1 230 230 GLU N N 15 121.363 . . 1 . . . A 230 GLU N . 19305 1 1367 . 1 1 231 231 LYS H H 1 8.340 . . 1 . . . A 231 LYS H . 19305 1 1368 . 1 1 231 231 LYS C C 13 177.532 . . 1 . . . A 231 LYS C . 19305 1 1369 . 1 1 231 231 LYS CA C 13 56.806 . . 1 . . . A 231 LYS CA . 19305 1 1370 . 1 1 231 231 LYS CB C 13 32.285 . . 1 . . . A 231 LYS CB . 19305 1 1371 . 1 1 231 231 LYS N N 15 122.827 . . 1 . . . A 231 LYS N . 19305 1 1372 . 1 1 232 232 SER H H 1 8.784 . . 1 . . . A 232 SER H . 19305 1 1373 . 1 1 232 232 SER HG H 1 6.117 . . 1 . . . A 232 SER HG . 19305 1 1374 . 1 1 232 232 SER C C 13 175.224 . . 1 . . . A 232 SER C . 19305 1 1375 . 1 1 232 232 SER CA C 13 58.221 . . 1 . . . A 232 SER CA . 19305 1 1376 . 1 1 232 232 SER CB C 13 63.872 . . 1 . . . A 232 SER CB . 19305 1 1377 . 1 1 232 232 SER N N 15 120.023 . . 1 . . . A 232 SER N . 19305 1 1378 . 1 1 233 233 ILE H H 1 8.299 . . 1 . . . A 233 ILE H . 19305 1 1379 . 1 1 233 233 ILE HD11 H 1 0.828 . . 1 . . . A 233 ILE HD11 . 19305 1 1380 . 1 1 233 233 ILE HD12 H 1 0.828 . . 1 . . . A 233 ILE HD12 . 19305 1 1381 . 1 1 233 233 ILE HD13 H 1 0.828 . . 1 . . . A 233 ILE HD13 . 19305 1 1382 . 1 1 233 233 ILE C C 13 176.907 . . 1 . . . A 233 ILE C . 19305 1 1383 . 1 1 233 233 ILE CA C 13 61.030 . . 1 . . . A 233 ILE CA . 19305 1 1384 . 1 1 233 233 ILE CB C 13 38.409 . . 1 . . . A 233 ILE CB . 19305 1 1385 . 1 1 233 233 ILE CD1 C 13 12.840 . . 1 . . . A 233 ILE CD1 . 19305 1 1386 . 1 1 233 233 ILE N N 15 123.262 . . 1 . . . A 233 ILE N . 19305 1 1387 . 1 1 234 234 GLU H H 1 8.386 . . 1 . . . A 234 GLU H . 19305 1 1388 . 1 1 234 234 GLU C C 13 176.583 . . 1 . . . A 234 GLU C . 19305 1 1389 . 1 1 234 234 GLU CA C 13 56.342 . . 1 . . . A 234 GLU CA . 19305 1 1390 . 1 1 234 234 GLU CB C 13 30.060 . . 1 . . . A 234 GLU CB . 19305 1 1391 . 1 1 234 234 GLU N N 15 124.479 . . 1 . . . A 234 GLU N . 19305 1 1392 . 1 1 235 235 ASP H H 1 8.365 . . 1 . . . A 235 ASP H . 19305 1 1393 . 1 1 235 235 ASP C C 13 176.217 . . 1 . . . A 235 ASP C . 19305 1 1394 . 1 1 235 235 ASP CA C 13 54.345 . . 1 . . . A 235 ASP CA . 19305 1 1395 . 1 1 235 235 ASP CB C 13 41.157 . . 1 . . . A 235 ASP CB . 19305 1 1396 . 1 1 235 235 ASP N N 15 121.753 . . 1 . . . A 235 ASP N . 19305 1 1397 . 1 1 236 236 ASN H H 1 8.412 . . 1 . . . A 236 ASN H . 19305 1 1398 . 1 1 236 236 ASN C C 13 173.890 . . 1 . . . A 236 ASN C . 19305 1 1399 . 1 1 236 236 ASN CA C 13 51.358 . . 1 . . . A 236 ASN CA . 19305 1 1400 . 1 1 236 236 ASN CB C 13 38.745 . . 1 . . . A 236 ASN CB . 19305 1 1401 . 1 1 236 236 ASN N N 15 119.728 . . 1 . . . A 236 ASN N . 19305 1 1402 . 1 1 237 237 PRO C C 13 177.574 . . 1 . . . A 237 PRO C . 19305 1 1403 . 1 1 237 237 PRO CA C 13 63.402 . . 1 . . . A 237 PRO CA . 19305 1 1404 . 1 1 237 237 PRO CB C 13 31.773 . . 1 . . . A 237 PRO CB . 19305 1 1405 . 1 1 238 238 GLU H H 1 8.400 . . 1 . . . A 238 GLU H . 19305 1 1406 . 1 1 238 238 GLU C C 13 177.073 . . 1 . . . A 238 GLU C . 19305 1 1407 . 1 1 238 238 GLU CA C 13 56.671 . . 1 . . . A 238 GLU CA . 19305 1 1408 . 1 1 238 238 GLU CB C 13 29.638 . . 1 . . . A 238 GLU CB . 19305 1 1409 . 1 1 238 238 GLU N N 15 120.296 . . 1 . . . A 238 GLU N . 19305 1 1410 . 1 1 239 239 ILE H H 1 8.029 . . 1 . . . A 239 ILE H . 19305 1 1411 . 1 1 239 239 ILE HD11 H 1 0.810 . . 1 . . . A 239 ILE HD11 . 19305 1 1412 . 1 1 239 239 ILE HD12 H 1 0.810 . . 1 . . . A 239 ILE HD12 . 19305 1 1413 . 1 1 239 239 ILE HD13 H 1 0.810 . . 1 . . . A 239 ILE HD13 . 19305 1 1414 . 1 1 239 239 ILE C C 13 175.973 . . 1 . . . A 239 ILE C . 19305 1 1415 . 1 1 239 239 ILE CA C 13 61.147 . . 1 . . . A 239 ILE CA . 19305 1 1416 . 1 1 239 239 ILE CB C 13 38.523 . . 1 . . . A 239 ILE CB . 19305 1 1417 . 1 1 239 239 ILE CD1 C 13 12.716 . . 1 . . . A 239 ILE CD1 . 19305 1 1418 . 1 1 239 239 ILE N N 15 121.545 . . 1 . . . A 239 ILE N . 19305 1 1419 . 1 1 240 240 GLU H H 1 7.995 . . 1 . . . A 240 GLU H . 19305 1 1420 . 1 1 240 240 GLU C C 13 181.783 . . 1 . . . A 240 GLU C . 19305 1 1421 . 1 1 240 240 GLU CA C 13 58.275 . . 1 . . . A 240 GLU CA . 19305 1 1422 . 1 1 240 240 GLU CB C 13 30.792 . . 1 . . . A 240 GLU CB . 19305 1 1423 . 1 1 240 240 GLU N N 15 129.794 . . 1 . . . A 240 GLU N . 19305 1 1424 . 2 2 1 1 BEZ H2 H 1 6.805 . . 1 . . . B 251 BEZ H2 . 19305 1 1425 . 2 2 1 1 BEZ H3 H 1 7.032 . . 1 . . . B 251 BEZ H3 . 19305 1 1426 . 2 2 1 1 BEZ H4 H 1 7.620 . . 1 . . . B 251 BEZ H4 . 19305 1 1427 . 2 2 1 1 BEZ H5 H 1 7.708 . . 1 . . . B 251 BEZ H5 . 19305 1 1428 . 2 2 1 1 BEZ H6 H 1 7.511 . . 1 . . . B 251 BEZ H6 . 19305 1 1429 . 2 2 2 2 NLE H H 1 8.516 . . 1 . . . B 252 NLE H . 19305 1 1430 . 2 2 2 2 NLE HA H 1 4.405 . . 1 . . . B 252 NLE HA . 19305 1 1431 . 2 2 2 2 NLE HB2 H 1 1.830 . . 2 . . . B 252 NLE HB2 . 19305 1 1432 . 2 2 2 2 NLE HB3 H 1 1.334 . . 2 . . . B 252 NLE HB3 . 19305 1 1433 . 2 2 2 2 NLE HD2 H 1 1.830 . . 2 . . . B 252 NLE HD2 . 19305 1 1434 . 2 2 2 2 NLE HD3 H 1 1.332 . . 2 . . . B 252 NLE HD3 . 19305 1 1435 . 2 2 2 2 NLE HE2 H 1 0.864 . . 2 . . . B 252 NLE HE2 . 19305 1 1436 . 2 2 2 2 NLE HE3 H 1 0.864 . . 2 . . . B 252 NLE HE3 . 19305 1 1437 . 2 2 2 2 NLE HG2 H 1 1.393 . . 2 . . . B 252 NLE HG2 . 19305 1 1438 . 2 2 2 2 NLE HG3 H 1 1.332 . . 2 . . . B 252 NLE HG3 . 19305 1 1439 . 2 2 3 3 LYS H H 1 7.931 . . 1 . . . B 253 LYS H . 19305 1 1440 . 2 2 3 3 LYS HA H 1 4.180 . . 1 . . . B 253 LYS HA . 19305 1 1441 . 2 2 3 3 LYS HB2 H 1 1.570 . . 2 . . . B 253 LYS HB2 . 19305 1 1442 . 2 2 3 3 LYS HB3 H 1 1.570 . . 2 . . . B 253 LYS HB3 . 19305 1 1443 . 2 2 3 3 LYS HG2 H 1 1.478 . . 2 . . . B 253 LYS HG2 . 19305 1 1444 . 2 2 3 3 LYS HG3 H 1 1.478 . . 2 . . . B 253 LYS HG3 . 19305 1 1445 . 2 2 3 3 LYS HD2 H 1 1.901 . . 2 . . . B 253 LYS HD2 . 19305 1 1446 . 2 2 3 3 LYS HD3 H 1 1.901 . . 2 . . . B 253 LYS HD3 . 19305 1 1447 . 2 2 3 3 LYS HE2 H 1 3.186 . . 2 . . . B 253 LYS HE2 . 19305 1 1448 . 2 2 3 3 LYS HE3 H 1 3.186 . . 2 . . . B 253 LYS HE3 . 19305 1 1449 . 2 2 4 4 ARG H H 1 8.322 . . 1 . . . B 254 ARG H . 19305 1 1450 . 2 2 4 4 ARG HA H 1 4.337 . . 1 . . . B 254 ARG HA . 19305 1 1451 . 2 2 4 4 ARG HB2 H 1 1.728 . . 2 . . . B 254 ARG HB2 . 19305 1 1452 . 2 2 4 4 ARG HB3 H 1 1.582 . . 2 . . . B 254 ARG HB3 . 19305 1 1453 . 2 2 4 4 ARG HG2 H 1 1.606 . . 2 . . . B 254 ARG HG2 . 19305 1 1454 . 2 2 4 4 ARG HG3 H 1 1.795 . . 2 . . . B 254 ARG HG3 . 19305 1 1455 . 2 2 4 4 ARG HD2 H 1 3.114 . . 2 . . . B 254 ARG HD2 . 19305 1 1456 . 2 2 4 4 ARG HD3 H 1 3.114 . . 2 . . . B 254 ARG HD3 . 19305 1 1457 . 2 2 4 4 ARG HE H 1 7.144 . . 1 . . . B 254 ARG HE . 19305 1 1458 . 2 2 5 5 M9P HA H 1 4.162 . . 1 . . . B 255 M9P HA . 19305 1 1459 . 2 2 5 5 M9P HB H 1 1.543 . . 2 . . . B 255 M9P HB . 19305 1 1460 . 2 2 5 5 M9P HBA H 1 1.543 . . 2 . . . B 255 M9P HBA . 19305 1 1461 . 2 2 5 5 M9P HD H 1 3.117 . . 2 . . . B 255 M9P HD . 19305 1 1462 . 2 2 5 5 M9P HDA H 1 3.117 . . 2 . . . B 255 M9P HDA . 19305 1 1463 . 2 2 5 5 M9P HG H 1 1.682 . . 2 . . . B 255 M9P HG . 19305 1 1464 . 2 2 5 5 M9P HGA H 1 1.823 . . 2 . . . B 255 M9P HGA . 19305 1 1465 . 2 2 5 5 M9P HNA H 1 8.008 . . 1 . . . B 255 M9P HNA . 19305 1 1466 . 2 2 5 5 M9P HNE H 1 7.144 . . 1 . . . B 255 M9P HNE . 19305 1 stop_ save_