data_17163 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17163 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for a photochromic fluorescent protein Dronpa in the dark state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-01 _Entry.Accession_date 2010-09-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Dronpa is at dark state' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Hideaki Mizuno . . . 17163 2 Tapas Mal . K. . 17163 3 Markus Waelchli . . . 17163 4 Takashi Fukano . . . 17163 5 Mitsuhiko Ikura . . . 17163 6 Atsushi Miyawaki . . . 17163 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Cell Function and Dynamics, Brain Science Institute, RIKEN' . 17163 2 . 'Division of Signaling Biology, Ontario Cancer Institute and Department of Medical Biophysics, University of Toronto' . 17163 3 . 'Bruker BioSpin K.K.' . 17163 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17163 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 340 17163 '15N chemical shifts' 171 17163 '1H chemical shifts' 171 17163 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-12-01 2010-09-01 update BMRB 'update entry citation' 17163 1 . . 2010-11-09 2010-09-01 original author 'original release' 17163 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17163 'photochromic fluorescent protein Dronpa in the bright state' 17163 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 17163 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21052778 _Citation.Full_citation . _Citation.Title 'Molecular basis of photochromism of a fluorescent protein revealed by direct (13)C detection under laser illumination.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 48 _Citation.Journal_issue 4 _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 237 _Citation.Page_last 246 _Citation.Year 2010 _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 Hideaki Mizuno . . . 17163 1 2 'Tapas Kumar' Mal . . . 17163 1 3 Markus Walchli . . . 17163 1 4 Takashi Fukano . . . 17163 1 5 Mitsuhiko Ikura . . . 17163 1 6 Atsushi Miyawaki . . . 17163 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17163 _Assembly.ID 1 _Assembly.Name Dronpa _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Dronpa 1 $Dronpa_-_Dark_state A . yes native no no . . . 17163 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Dronpa_-_Dark_state _Entity.Sf_category entity _Entity.Sf_framecode Dronpa_-_Dark_state _Entity.Entry_ID 17163 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Dronpa_-_Dark_state _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMSVIKPDMKIKLRMEGA VNGHPFAIEGVGLGKPFEGK QSMDLKVKEGGPLPFAYDIL TTVFXNRVFAKYPENIVDYF KQSFPEGYSWERSMNYEDGG ICNATNDITLDGDCYIYEIR FDGVNFPANGPVMQKRTVKW EPSTEKLYVRDGVLKGDVNM ALSLEGGGHYRCDFKTTYKA KKVVQLPDYHFVDHHIEIKS HDKDYSNVNLHEHAEAHSEL PRQAK ; _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 225 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 17162 . Dronpa . . . . . 100.00 225 100.00 100.00 1.91e-165 . . . . 17163 1 2 no PDB 2GX0 . "Crystal Structural And Functional Analysis Of Gfp-Like Fluorescent Protein" . . . . . 100.00 241 99.11 99.56 7.87e-163 . . . . 17163 1 3 no PDB 2GX2 . "Crystal Structural And Functional Analysis Of Gfp-Like Fluorescent Protein Dronpa" . . . . . 100.00 241 99.11 99.56 7.87e-163 . . . . 17163 1 4 no PDB 2IE2 . "The 1.7 A Crystal Structure Of Dronpa: A Photoswitchable Green Fluorescent Protein" . . . . . 98.67 222 100.00 100.00 7.58e-163 . . . . 17163 1 5 no PDB 2IOV . "Bright-State Structure Of The Reversibly Switchable Fluorescent Protein Dronpa" . . . . . 98.67 255 100.00 100.00 3.12e-162 . . . . 17163 1 6 no PDB 2POX . "Dark State Structure Of The Reversibly Switchable Fluorescent Protein Dronpa" . . . . . 98.67 255 100.00 100.00 3.12e-162 . . . . 17163 1 7 no PDB 2Z1O . "Crystal Structure Of A Photoswitchable Gfp-Like Protein Dronpa In The Bright-State" . . . . . 100.00 225 100.00 100.00 1.91e-165 . . . . 17163 1 8 no PDB 2Z6X . "Crystal Structure Of 22g, The Wild-Type Protein Of The Photoswitchable Gfp-Like Protein Dronpa" . . . . . 98.67 255 97.30 98.20 1.28e-156 . . . . 17163 1 9 no PDB 2Z6Y . "Crystal Structure Of A Photoswitchable Gfp-Like Protein Dronpa In The Bright-State" . . . . . 100.00 225 100.00 100.00 1.91e-165 . . . . 17163 1 10 no PDB 2Z6Z . "Crystal Structure Of A Photoswitchable Gfp-Like Protein Dronpa In The Bright-State" . . . . . 98.67 255 100.00 100.00 3.12e-162 . . . . 17163 1 11 no PDB 4EMQ . "Crystal Structure Of A Single Mutant Of Dronpa, The Green-on-state Pdm1-4" . . . . . 98.67 255 99.55 99.55 1.59e-161 . . . . 17163 1 12 no PDB 4HQ8 . "Crystal Structure Of A Green-to-red Photoconvertible Dronpa, Pcdronpa In The Green-on-state" . . . . . 100.00 258 98.22 98.67 4.16e-161 . . . . 17163 1 13 no PDB 4HQ9 . "Crystal Structure Of A Green-to-red Photoconvertible Dronpa, Pcdronpa In The Green-off-state" . . . . . 100.00 258 98.22 98.67 4.16e-161 . . . . 17163 1 14 no PDB 4HQC . "Crystal Structure Of A Green-to-red Photoconvertible Dronpa, Pcdronpa In The Red-on-state" . . . . . 100.00 258 97.78 98.22 5.31e-160 . . . . 17163 1 15 no PDB 4IZN . "Structure Of Pcdronpa-a69t Mutant" . . . . . 98.67 255 97.75 98.20 3.75e-158 . . . . 17163 1 16 no PDB 4UTS . "Room Temperature Crystal Structure Of The Fast Switching M159t Mutant Of Fluorescent Protein Dronpa" . . . . . 95.11 214 99.53 99.53 1.95e-155 . . . . 17163 1 17 no DBJ BAD72874 . "fluorescent protein Dronpa [Echinophyllia sp. SC22]" . . . . . 99.56 224 98.66 98.66 1.36e-160 . . . . 17163 1 18 no GB ABV80244 . "fluorescent protein rsFastLime [synthetic construct]" . . . . . 99.56 237 98.21 98.21 4.03e-159 . . . . 17163 1 19 no GB ADE48854 . "Dronpa, partial [Plant transformation vector pSITEII-8C1]" . . . . . 99.56 224 98.66 98.66 1.36e-160 . . . . 17163 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'photochromic fluorescent protein' 17163 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 -2 GLY . 17163 1 2 -1 SER . 17163 1 3 0 HIS . 17163 1 4 1 MET . 17163 1 5 2 SER . 17163 1 6 3 VAL . 17163 1 7 4 ILE . 17163 1 8 5 LYS . 17163 1 9 6 PRO . 17163 1 10 7 ASP . 17163 1 11 8 MET . 17163 1 12 9 LYS . 17163 1 13 10 ILE . 17163 1 14 11 LYS . 17163 1 15 12 LEU . 17163 1 16 13 ARG . 17163 1 17 14 MET . 17163 1 18 15 GLU . 17163 1 19 16 GLY . 17163 1 20 17 ALA . 17163 1 21 18 VAL . 17163 1 22 19 ASN . 17163 1 23 20 GLY . 17163 1 24 21 HIS . 17163 1 25 22 PRO . 17163 1 26 23 PHE . 17163 1 27 24 ALA . 17163 1 28 25 ILE . 17163 1 29 26 GLU . 17163 1 30 27 GLY . 17163 1 31 28 VAL . 17163 1 32 29 GLY . 17163 1 33 30 LEU . 17163 1 34 31 GLY . 17163 1 35 32 LYS . 17163 1 36 33 PRO . 17163 1 37 34 PHE . 17163 1 38 35 GLU . 17163 1 39 36 GLY . 17163 1 40 37 LYS . 17163 1 41 38 GLN . 17163 1 42 39 SER . 17163 1 43 40 MET . 17163 1 44 41 ASP . 17163 1 45 42 LEU . 17163 1 46 43 LYS . 17163 1 47 44 VAL . 17163 1 48 45 LYS . 17163 1 49 46 GLU . 17163 1 50 47 GLY . 17163 1 51 48 GLY . 17163 1 52 49 PRO . 17163 1 53 50 LEU . 17163 1 54 51 PRO . 17163 1 55 52 PHE . 17163 1 56 53 ALA . 17163 1 57 54 TYR . 17163 1 58 55 ASP . 17163 1 59 56 ILE . 17163 1 60 57 LEU . 17163 1 61 58 THR . 17163 1 62 59 THR . 17163 1 63 60 VAL . 17163 1 64 61 PHE . 17163 1 65 62 GYC . 17163 1 66 63 ASN . 17163 1 67 64 ARG . 17163 1 68 65 VAL . 17163 1 69 66 PHE . 17163 1 70 67 ALA . 17163 1 71 68 LYS . 17163 1 72 69 TYR . 17163 1 73 70 PRO . 17163 1 74 71 GLU . 17163 1 75 72 ASN . 17163 1 76 73 ILE . 17163 1 77 74 VAL . 17163 1 78 75 ASP . 17163 1 79 76 TYR . 17163 1 80 77 PHE . 17163 1 81 78 LYS . 17163 1 82 79 GLN . 17163 1 83 80 SER . 17163 1 84 81 PHE . 17163 1 85 82 PRO . 17163 1 86 83 GLU . 17163 1 87 84 GLY . 17163 1 88 85 TYR . 17163 1 89 86 SER . 17163 1 90 87 TRP . 17163 1 91 88 GLU . 17163 1 92 89 ARG . 17163 1 93 90 SER . 17163 1 94 91 MET . 17163 1 95 92 ASN . 17163 1 96 93 TYR . 17163 1 97 94 GLU . 17163 1 98 95 ASP . 17163 1 99 96 GLY . 17163 1 100 97 GLY . 17163 1 101 98 ILE . 17163 1 102 99 CYS . 17163 1 103 100 ASN . 17163 1 104 101 ALA . 17163 1 105 102 THR . 17163 1 106 103 ASN . 17163 1 107 104 ASP . 17163 1 108 105 ILE . 17163 1 109 106 THR . 17163 1 110 107 LEU . 17163 1 111 108 ASP . 17163 1 112 109 GLY . 17163 1 113 110 ASP . 17163 1 114 111 CYS . 17163 1 115 112 TYR . 17163 1 116 113 ILE . 17163 1 117 114 TYR . 17163 1 118 115 GLU . 17163 1 119 116 ILE . 17163 1 120 117 ARG . 17163 1 121 118 PHE . 17163 1 122 119 ASP . 17163 1 123 120 GLY . 17163 1 124 121 VAL . 17163 1 125 122 ASN . 17163 1 126 123 PHE . 17163 1 127 124 PRO . 17163 1 128 125 ALA . 17163 1 129 126 ASN . 17163 1 130 127 GLY . 17163 1 131 128 PRO . 17163 1 132 129 VAL . 17163 1 133 130 MET . 17163 1 134 131 GLN . 17163 1 135 132 LYS . 17163 1 136 133 ARG . 17163 1 137 134 THR . 17163 1 138 135 VAL . 17163 1 139 136 LYS . 17163 1 140 137 TRP . 17163 1 141 138 GLU . 17163 1 142 139 PRO . 17163 1 143 140 SER . 17163 1 144 141 THR . 17163 1 145 142 GLU . 17163 1 146 143 LYS . 17163 1 147 144 LEU . 17163 1 148 145 TYR . 17163 1 149 146 VAL . 17163 1 150 147 ARG . 17163 1 151 148 ASP . 17163 1 152 149 GLY . 17163 1 153 150 VAL . 17163 1 154 151 LEU . 17163 1 155 152 LYS . 17163 1 156 153 GLY . 17163 1 157 154 ASP . 17163 1 158 155 VAL . 17163 1 159 156 ASN . 17163 1 160 157 MET . 17163 1 161 158 ALA . 17163 1 162 159 LEU . 17163 1 163 160 SER . 17163 1 164 161 LEU . 17163 1 165 162 GLU . 17163 1 166 163 GLY . 17163 1 167 164 GLY . 17163 1 168 165 GLY . 17163 1 169 166 HIS . 17163 1 170 167 TYR . 17163 1 171 168 ARG . 17163 1 172 169 CYS . 17163 1 173 170 ASP . 17163 1 174 171 PHE . 17163 1 175 172 LYS . 17163 1 176 173 THR . 17163 1 177 174 THR . 17163 1 178 175 TYR . 17163 1 179 176 LYS . 17163 1 180 177 ALA . 17163 1 181 178 LYS . 17163 1 182 179 LYS . 17163 1 183 180 VAL . 17163 1 184 181 VAL . 17163 1 185 182 GLN . 17163 1 186 183 LEU . 17163 1 187 184 PRO . 17163 1 188 185 ASP . 17163 1 189 186 TYR . 17163 1 190 187 HIS . 17163 1 191 188 PHE . 17163 1 192 189 VAL . 17163 1 193 190 ASP . 17163 1 194 191 HIS . 17163 1 195 192 HIS . 17163 1 196 193 ILE . 17163 1 197 194 GLU . 17163 1 198 195 ILE . 17163 1 199 196 LYS . 17163 1 200 197 SER . 17163 1 201 198 HIS . 17163 1 202 199 ASP . 17163 1 203 200 LYS . 17163 1 204 201 ASP . 17163 1 205 202 TYR . 17163 1 206 203 SER . 17163 1 207 204 ASN . 17163 1 208 205 VAL . 17163 1 209 206 ASN . 17163 1 210 207 LEU . 17163 1 211 208 HIS . 17163 1 212 209 GLU . 17163 1 213 210 HIS . 17163 1 214 211 ALA . 17163 1 215 212 GLU . 17163 1 216 213 ALA . 17163 1 217 214 HIS . 17163 1 218 215 SER . 17163 1 219 216 GLU . 17163 1 220 217 LEU . 17163 1 221 218 PRO . 17163 1 222 219 ARG . 17163 1 223 220 GLN . 17163 1 224 221 ALA . 17163 1 225 222 LYS . 17163 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 17163 1 . SER 2 2 17163 1 . HIS 3 3 17163 1 . MET 4 4 17163 1 . SER 5 5 17163 1 . VAL 6 6 17163 1 . ILE 7 7 17163 1 . LYS 8 8 17163 1 . PRO 9 9 17163 1 . ASP 10 10 17163 1 . MET 11 11 17163 1 . LYS 12 12 17163 1 . ILE 13 13 17163 1 . LYS 14 14 17163 1 . LEU 15 15 17163 1 . ARG 16 16 17163 1 . MET 17 17 17163 1 . GLU 18 18 17163 1 . GLY 19 19 17163 1 . ALA 20 20 17163 1 . VAL 21 21 17163 1 . ASN 22 22 17163 1 . GLY 23 23 17163 1 . HIS 24 24 17163 1 . PRO 25 25 17163 1 . PHE 26 26 17163 1 . ALA 27 27 17163 1 . ILE 28 28 17163 1 . GLU 29 29 17163 1 . GLY 30 30 17163 1 . VAL 31 31 17163 1 . GLY 32 32 17163 1 . LEU 33 33 17163 1 . GLY 34 34 17163 1 . LYS 35 35 17163 1 . PRO 36 36 17163 1 . PHE 37 37 17163 1 . GLU 38 38 17163 1 . GLY 39 39 17163 1 . LYS 40 40 17163 1 . GLN 41 41 17163 1 . SER 42 42 17163 1 . MET 43 43 17163 1 . ASP 44 44 17163 1 . LEU 45 45 17163 1 . LYS 46 46 17163 1 . VAL 47 47 17163 1 . LYS 48 48 17163 1 . GLU 49 49 17163 1 . GLY 50 50 17163 1 . GLY 51 51 17163 1 . PRO 52 52 17163 1 . LEU 53 53 17163 1 . PRO 54 54 17163 1 . PHE 55 55 17163 1 . ALA 56 56 17163 1 . TYR 57 57 17163 1 . ASP 58 58 17163 1 . ILE 59 59 17163 1 . LEU 60 60 17163 1 . THR 61 61 17163 1 . THR 62 62 17163 1 . VAL 63 63 17163 1 . PHE 64 64 17163 1 . GYC 65 65 17163 1 . ASN 66 66 17163 1 . ARG 67 67 17163 1 . VAL 68 68 17163 1 . PHE 69 69 17163 1 . ALA 70 70 17163 1 . LYS 71 71 17163 1 . TYR 72 72 17163 1 . PRO 73 73 17163 1 . GLU 74 74 17163 1 . ASN 75 75 17163 1 . ILE 76 76 17163 1 . VAL 77 77 17163 1 . ASP 78 78 17163 1 . TYR 79 79 17163 1 . PHE 80 80 17163 1 . LYS 81 81 17163 1 . GLN 82 82 17163 1 . SER 83 83 17163 1 . PHE 84 84 17163 1 . PRO 85 85 17163 1 . GLU 86 86 17163 1 . GLY 87 87 17163 1 . TYR 88 88 17163 1 . SER 89 89 17163 1 . TRP 90 90 17163 1 . GLU 91 91 17163 1 . ARG 92 92 17163 1 . SER 93 93 17163 1 . MET 94 94 17163 1 . ASN 95 95 17163 1 . TYR 96 96 17163 1 . GLU 97 97 17163 1 . ASP 98 98 17163 1 . GLY 99 99 17163 1 . GLY 100 100 17163 1 . ILE 101 101 17163 1 . CYS 102 102 17163 1 . ASN 103 103 17163 1 . ALA 104 104 17163 1 . THR 105 105 17163 1 . ASN 106 106 17163 1 . ASP 107 107 17163 1 . ILE 108 108 17163 1 . THR 109 109 17163 1 . LEU 110 110 17163 1 . ASP 111 111 17163 1 . GLY 112 112 17163 1 . ASP 113 113 17163 1 . CYS 114 114 17163 1 . TYR 115 115 17163 1 . ILE 116 116 17163 1 . TYR 117 117 17163 1 . GLU 118 118 17163 1 . ILE 119 119 17163 1 . ARG 120 120 17163 1 . PHE 121 121 17163 1 . ASP 122 122 17163 1 . GLY 123 123 17163 1 . VAL 124 124 17163 1 . ASN 125 125 17163 1 . PHE 126 126 17163 1 . PRO 127 127 17163 1 . ALA 128 128 17163 1 . ASN 129 129 17163 1 . GLY 130 130 17163 1 . PRO 131 131 17163 1 . VAL 132 132 17163 1 . MET 133 133 17163 1 . GLN 134 134 17163 1 . LYS 135 135 17163 1 . ARG 136 136 17163 1 . THR 137 137 17163 1 . VAL 138 138 17163 1 . LYS 139 139 17163 1 . TRP 140 140 17163 1 . GLU 141 141 17163 1 . PRO 142 142 17163 1 . SER 143 143 17163 1 . THR 144 144 17163 1 . GLU 145 145 17163 1 . LYS 146 146 17163 1 . LEU 147 147 17163 1 . TYR 148 148 17163 1 . VAL 149 149 17163 1 . ARG 150 150 17163 1 . ASP 151 151 17163 1 . GLY 152 152 17163 1 . VAL 153 153 17163 1 . LEU 154 154 17163 1 . LYS 155 155 17163 1 . GLY 156 156 17163 1 . ASP 157 157 17163 1 . VAL 158 158 17163 1 . ASN 159 159 17163 1 . MET 160 160 17163 1 . ALA 161 161 17163 1 . LEU 162 162 17163 1 . SER 163 163 17163 1 . LEU 164 164 17163 1 . GLU 165 165 17163 1 . GLY 166 166 17163 1 . GLY 167 167 17163 1 . GLY 168 168 17163 1 . HIS 169 169 17163 1 . TYR 170 170 17163 1 . ARG 171 171 17163 1 . CYS 172 172 17163 1 . ASP 173 173 17163 1 . PHE 174 174 17163 1 . LYS 175 175 17163 1 . THR 176 176 17163 1 . THR 177 177 17163 1 . TYR 178 178 17163 1 . LYS 179 179 17163 1 . ALA 180 180 17163 1 . LYS 181 181 17163 1 . LYS 182 182 17163 1 . VAL 183 183 17163 1 . VAL 184 184 17163 1 . GLN 185 185 17163 1 . LEU 186 186 17163 1 . PRO 187 187 17163 1 . ASP 188 188 17163 1 . TYR 189 189 17163 1 . HIS 190 190 17163 1 . PHE 191 191 17163 1 . VAL 192 192 17163 1 . ASP 193 193 17163 1 . HIS 194 194 17163 1 . HIS 195 195 17163 1 . ILE 196 196 17163 1 . GLU 197 197 17163 1 . ILE 198 198 17163 1 . LYS 199 199 17163 1 . SER 200 200 17163 1 . HIS 201 201 17163 1 . ASP 202 202 17163 1 . LYS 203 203 17163 1 . ASP 204 204 17163 1 . TYR 205 205 17163 1 . SER 206 206 17163 1 . ASN 207 207 17163 1 . VAL 208 208 17163 1 . ASN 209 209 17163 1 . LEU 210 210 17163 1 . HIS 211 211 17163 1 . GLU 212 212 17163 1 . HIS 213 213 17163 1 . ALA 214 214 17163 1 . GLU 215 215 17163 1 . ALA 216 216 17163 1 . HIS 217 217 17163 1 . SER 218 218 17163 1 . GLU 219 219 17163 1 . LEU 220 220 17163 1 . PRO 221 221 17163 1 . ARG 222 222 17163 1 . GLN 223 223 17163 1 . ALA 224 224 17163 1 . LYS 225 225 17163 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17163 _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 $Dronpa_-_Dark_state . 301887 organism . 'Echinophyllia sp. SC22' 'stony corals' . . Eukaryota Metazoa Echinophyllia . . . . . . . . . . . . . . . . . . . . . . 17163 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 17163 _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 $Dronpa_-_Dark_state . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET28a . . . . . . 17163 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GYC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GYC _Chem_comp.Entry_ID 17163 _Chem_comp.ID GYC _Chem_comp.Provenance . _Chem_comp.Name '[(4Z)-2-[(1R)-1-AMINO-2-MERCAPTOETHYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code GYC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2006-05-30 _Chem_comp.Modified_date 2012-01-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GYC _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID 'CYS, TYR, GLY' _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'CHROMOPHORE (CYS-TYR-GLY)' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C14 H15 N3 O4 S' _Chem_comp.Formula_weight 321.352 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jan 9 14:27:16 2012 ; _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 c1cc(ccc1C=C2C(=O)N(C(=N2)C(CS)N)CC(=O)O)O SMILES 'OpenEye OEToolkits' 1.7.5 17163 GYC c1cc(ccc1/C=C\2/C(=O)N(C(=N2)[C@H](CS)N)CC(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.5 17163 GYC InChI=1S/C14H15N3O4S/c15-10(7-22)13-16-11(14(21)17(13)6-12(19)20)5-8-1-3-9(18)4-2-8/h1-5,10,18,22H,6-7,15H2,(H,19,20)/b11-5-/t10-/m0/s1 InChI InChI 1.03 17163 GYC N[C@@H](CS)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O SMILES_CANONICAL CACTVS 3.385 17163 GYC N[CH](CS)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O SMILES CACTVS 3.385 17163 GYC O=C1C(\N=C(N1CC(=O)O)C(N)CS)=C\c2ccc(O)cc2 SMILES ACDLabs 12.01 17163 GYC YINRVYIMXSNUJH-QIMWGGGBSA-N InChIKey InChI 1.03 17163 GYC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2-[(4Z)-2-[(1R)-1-azanyl-2-sulfanyl-ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 17163 GYC '[(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 17163 GYC 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 0 . . . . no no . . . . -60.048 . -8.465 . 3.931 . -0.951 -2.310 -1.582 1 . 17163 GYC SG1 . SG1 . . S . . N 0 . . . . no no . . . . -62.583 . -10.038 . 3.163 . -2.967 -3.556 0.354 2 . 17163 GYC CB1 . CB1 . . C . . N 0 . . . . no no . . . . -61.771 . -10.091 . 4.469 . -2.084 -1.986 0.565 3 . 17163 GYC CA1 . CA1 . . C . . R 0 . . . . no no . . . . -61.169 . -8.732 . 4.814 . -1.785 -1.380 -0.808 4 . 17163 GYC C1 . C1 . . C . . N 0 . . . . no no . . . . -60.669 . -8.609 . 6.230 . -1.051 -0.075 -0.632 5 . 17163 GYC N2 . N2 . . N . . N 0 . . . . no no . . . . -60.586 . -9.529 . 7.133 . 0.232 0.028 -0.481 6 . 17163 GYC N3 . N3 . . N . . N 0 . . . . no no . . . . -60.107 . -7.431 . 6.709 . -1.654 1.151 -0.618 7 . 17163 GYC C2 . C2 . . C . . N 0 . . . . no no . . . . -59.643 . -7.615 . 8.003 . -0.700 2.092 -0.442 8 . 17163 GYC O2 . O2 . . O . . N 0 . . . . no no . . . . -59.093 . -6.701 . 8.659 . -0.854 3.298 -0.376 9 . 17163 GYC CA2 . CA2 . . C . . N 0 . . . . no no . . . . -59.967 . -8.998 . 8.247 . 0.567 1.347 -0.349 10 . 17163 GYC CA3 . CA3 . . C . . N 0 . . . . no no . . . . -59.893 . -6.154 . 5.995 . -3.089 1.403 -0.768 11 . 17163 GYC CB2 . CB2 . . C . . N 0 . . . . no no . . . . -59.654 . -9.606 . 9.454 . 1.829 1.870 -0.170 12 . 17163 GYC CG2 . CG2 . . C . . N 0 . . . . yes no . . . . -59.836 . -10.912 . 9.919 . 2.974 0.975 0.011 13 . 17163 GYC CD1 . CD1 . . C . . N 0 . . . . yes no . . . . -60.452 . -11.944 . 9.128 . 2.812 -0.412 -0.123 14 . 17163 GYC CD2 . CD2 . . C . . N 0 . . . . yes no . . . . -59.372 . -11.253 . 11.239 . 4.239 1.501 0.313 15 . 17163 GYC CE1 . CE1 . . C . . N 0 . . . . yes no . . . . -60.598 . -13.258 . 9.625 . 3.888 -1.245 0.046 16 . 17163 GYC CE2 . CE2 . . C . . N 0 . . . . yes no . . . . -59.518 . -12.573 . 11.734 . 5.307 0.658 0.480 17 . 17163 GYC CZ . CZ . . C . . N 0 . . . . yes no . . . . -60.126 . -13.579 . 10.936 . 5.139 -0.717 0.351 18 . 17163 GYC OH . OH . . O . . N 0 . . . . no no . . . . -60.239 . -14.814 . 11.440 . 6.200 -1.546 0.518 19 . 17163 GYC C . C . . C . . N 0 . . . . no no . . . . -60.222 . -4.824 . 6.586 . -3.746 1.392 0.588 20 . 17163 GYC O . O . . O . . N 0 . . . . no no . . . . -59.678 . -3.823 . 6.169 . -3.083 1.194 1.579 21 . 17163 GYC OXT . OXT . . O . . N 0 . . . . no yes . . . . -61.427 . -4.889 . 7.046 . -5.067 1.603 0.696 22 . 17163 GYC HXT . HXT . . H . . N 0 . . . . no yes . . . . -61.827 . -4.028 . 7.009 . -5.443 1.586 1.586 23 . 17163 GYC HN1 . HN1 . . H . . N 0 . . . . no no . . . . -59.651 . -7.575 . 4.155 . -0.078 -2.490 -1.110 24 . 17163 GYC HN2 . HN2 . . H . . N 0 . . . . no no . . . . -59.355 . -9.177 . 4.047 . -1.446 -3.169 -1.768 25 . 17163 GYC HG1 . HG1 . . H . . N 0 . . . . no no . . . . -62.999 . -11.265 . 3.053 . -3.160 -3.967 1.620 26 . 17163 GYC HB11 . HB11 . . H . . N 0 . . . . no no . . . . -62.438 . -10.400 . 5.287 . -2.702 -1.296 1.139 27 . 17163 GYC HB12 . HB12 . . H . . N 0 . . . . no no . . . . -60.955 . -10.819 . 4.349 . -1.149 -2.163 1.096 28 . 17163 GYC HA1 . HA1 . . H . . N 0 . . . . no no . . . . -61.989 . -8.009 . 4.692 . -2.720 -1.203 -1.338 29 . 17163 GYC HA31 . HA31 . . H . . N 0 . . . . no no . . . . -58.813 . -6.118 . 5.789 . -3.240 2.376 -1.237 30 . 17163 GYC HA32 . HA32 . . H . . N 0 . . . . no no . . . . -60.510 . -6.226 . 5.087 . -3.531 0.626 -1.392 31 . 17163 GYC HB2 . HB2 . . H . . N 0 . . . . no no . . . . -59.181 . -8.948 . 10.168 . 1.974 2.940 -0.162 32 . 17163 GYC HD1 . HD1 . . H . . N 0 . . . . no no . . . . -60.809 . -11.710 . 8.136 . 1.842 -0.823 -0.360 33 . 17163 GYC HD2 . HD2 . . H . . N 0 . . . . no no . . . . -58.909 . -10.497 . 11.856 . 4.371 2.568 0.413 34 . 17163 GYC HE1 . HE1 . . H . . N 0 . . . . no no . . . . -61.065 . -14.018 . 9.016 . 3.764 -2.312 -0.057 35 . 17163 GYC HE2 . HE2 . . H . . N 0 . . . . no no . . . . -59.164 . -12.816 . 12.725 . 6.281 1.062 0.712 36 . 17163 GYC HOH . HOH . . H . . N 0 . . . . no no . . . . -59.872 . -14.834 . 12.316 . 6.691 -1.725 -0.295 37 . 17163 GYC 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 CA1 no N 1 . 17163 GYC 2 . SING N HN1 no N 2 . 17163 GYC 3 . SING N HN2 no N 3 . 17163 GYC 4 . SING SG1 CB1 no N 4 . 17163 GYC 5 . SING SG1 HG1 no N 5 . 17163 GYC 6 . SING CB1 CA1 no N 6 . 17163 GYC 7 . SING CB1 HB11 no N 7 . 17163 GYC 8 . SING CB1 HB12 no N 8 . 17163 GYC 9 . SING CA1 C1 no N 9 . 17163 GYC 10 . SING CA1 HA1 no N 10 . 17163 GYC 11 . DOUB C1 N2 no N 11 . 17163 GYC 12 . SING C1 N3 no N 12 . 17163 GYC 13 . SING N2 CA2 no N 13 . 17163 GYC 14 . SING N3 C2 no N 14 . 17163 GYC 15 . SING N3 CA3 no N 15 . 17163 GYC 16 . DOUB C2 O2 no N 16 . 17163 GYC 17 . SING C2 CA2 no N 17 . 17163 GYC 18 . DOUB CA2 CB2 no Z 18 . 17163 GYC 19 . SING CA3 C no N 19 . 17163 GYC 20 . SING CA3 HA31 no N 20 . 17163 GYC 21 . SING CA3 HA32 no N 21 . 17163 GYC 22 . SING CB2 CG2 no N 22 . 17163 GYC 23 . SING CB2 HB2 no N 23 . 17163 GYC 24 . DOUB CG2 CD1 yes N 24 . 17163 GYC 25 . SING CG2 CD2 yes N 25 . 17163 GYC 26 . SING CD1 CE1 yes N 26 . 17163 GYC 27 . SING CD1 HD1 no N 27 . 17163 GYC 28 . DOUB CD2 CE2 yes N 28 . 17163 GYC 29 . SING CD2 HD2 no N 29 . 17163 GYC 30 . DOUB CE1 CZ yes N 30 . 17163 GYC 31 . SING CE1 HE1 no N 31 . 17163 GYC 32 . SING CE2 CZ yes N 32 . 17163 GYC 33 . SING CE2 HE2 no N 33 . 17163 GYC 34 . SING CZ OH no N 34 . 17163 GYC 35 . SING OH HOH no N 35 . 17163 GYC 36 . DOUB C O no N 36 . 17163 GYC 37 . SING C OXT no N 37 . 17163 GYC 38 . SING OXT HXT no N 38 . 17163 GYC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17163 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '98% H2O/2% 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 Dronpa '[U-99% 13C; U-99% 15N]' . . 1 $Dronpa_-_Dark_state . . 2.3 . . mM . . . . 17163 1 2 H2O 'natural abundance' . . . . . . 98 . . % . . . . 17163 1 3 D2O 'natural abundance' . . . . . . 2 . . % . . . . 17163 1 4 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 17163 1 5 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 17163 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 17163 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 96.4 . mM 17163 1 pH 7.5 . pH 17163 1 pressure 1 . atm 17163 1 temperature 300 . K 17163 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17163 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17163 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17163 1 processing 17163 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 17163 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 17163 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17163 2 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 17163 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 17163 _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 . 600 . . . 17163 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 17163 _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 . . . . . . . . . . . . . . . . 17163 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17163 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17163 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 17163 _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 . . . 1 $citation_1 . . 1 $citation_1 17163 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $citation_1 . . 1 $citation_1 17163 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . 1 $citation_1 . . 1 $citation_1 17163 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 17163 _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' . . . 17163 1 2 '3D CBCA(CO)NH' . . . 17163 1 3 '3D HNCACB' . . . 17163 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 6 6 VAL H H 1 7.906 0.02 . 1 . . . . 3 VAL HN . 17163 1 2 . 1 1 6 6 VAL CA C 13 59.232 0.02 . 1 . . . . 3 VAL CA . 17163 1 3 . 1 1 6 6 VAL CB C 13 29.164 0.02 . 1 . . . . 3 VAL CB . 17163 1 4 . 1 1 6 6 VAL N N 15 117.455 0.02 . 1 . . . . 3 VAL N . 17163 1 5 . 1 1 7 7 ILE H H 1 7.759 0.02 . 1 . . . . 4 ILE HN . 17163 1 6 . 1 1 7 7 ILE CA C 13 56.614 0.02 . 1 . . . . 4 ILE CA . 17163 1 7 . 1 1 7 7 ILE CB C 13 33.153 0.02 . 1 . . . . 4 ILE CB . 17163 1 8 . 1 1 7 7 ILE N N 15 120.128 0.02 . 1 . . . . 4 ILE N . 17163 1 9 . 1 1 8 8 LYS H H 1 7.908 0.02 . 1 . . . . 5 LYS HN . 17163 1 10 . 1 1 8 8 LYS CA C 13 50.507 0.02 . 1 . . . . 5 LYS CA . 17163 1 11 . 1 1 8 8 LYS CB C 13 30.528 0.02 . 1 . . . . 5 LYS CB . 17163 1 12 . 1 1 8 8 LYS N N 15 128.719 0.02 . 1 . . . . 5 LYS N . 17163 1 13 . 1 1 9 9 PRO CA C 13 62.035 0.02 . 1 . . . . 6 PRO CA . 17163 1 14 . 1 1 9 9 PRO CB C 13 29.26 0.02 . 1 . . . . 6 PRO CB . 17163 1 15 . 1 1 10 10 ASP H H 1 7.05 0.02 . 1 . . . . 7 ASP HN . 17163 1 16 . 1 1 10 10 ASP CA C 13 50.495 0.02 . 1 . . . . 7 ASP CA . 17163 1 17 . 1 1 10 10 ASP CB C 13 40.708 0.02 . 1 . . . . 7 ASP CB . 17163 1 18 . 1 1 10 10 ASP N N 15 112.591 0.02 . 1 . . . . 7 ASP N . 17163 1 19 . 1 1 11 11 MET H H 1 9.01 0.02 . 1 . . . . 8 MET HN . 17163 1 20 . 1 1 11 11 MET CA C 13 51.662 0.02 . 1 . . . . 8 MET CA . 17163 1 21 . 1 1 11 11 MET CB C 13 34.582 0.02 . 1 . . . . 8 MET CB . 17163 1 22 . 1 1 11 11 MET N N 15 118.773 0.005 . 1 . . . . 8 MET N . 17163 1 23 . 1 1 12 12 LYS H H 1 8.663 0.001 . 1 . . . . 9 LYS HN . 17163 1 24 . 1 1 12 12 LYS CA C 13 53.357 0.02 . 1 . . . . 9 LYS CA . 17163 1 25 . 1 1 12 12 LYS CB C 13 32.689 0.02 . 1 . . . . 9 LYS CB . 17163 1 26 . 1 1 12 12 LYS N N 15 121.887 0.02 . 1 . . . . 9 LYS N . 17163 1 27 . 1 1 13 13 ILE H H 1 7.805 0.02 . 1 . . . . 10 ILE HN . 17163 1 28 . 1 1 13 13 ILE CA C 13 58.382 0.02 . 1 . . . . 10 ILE CA . 17163 1 29 . 1 1 13 13 ILE CB C 13 41.902 0.02 . 1 . . . . 10 ILE CB . 17163 1 30 . 1 1 13 13 ILE N N 15 119.119 0.02 . 1 . . . . 10 ILE N . 17163 1 31 . 1 1 14 14 LYS H H 1 8.878 0.02 . 1 . . . . 11 LYS HN . 17163 1 32 . 1 1 14 14 LYS CA C 13 53.584 0.02 . 1 . . . . 11 LYS CA . 17163 1 33 . 1 1 14 14 LYS CB C 13 33.811 0.02 . 1 . . . . 11 LYS CB . 17163 1 34 . 1 1 14 14 LYS N N 15 128.841 0.02 . 1 . . . . 11 LYS N . 17163 1 35 . 1 1 15 15 LEU H H 1 8.561 0.02 . 1 . . . . 12 LEU HN . 17163 1 36 . 1 1 15 15 LEU CA C 13 50.387 0.02 . 1 . . . . 12 LEU CA . 17163 1 37 . 1 1 15 15 LEU CB C 13 45.355 0.02 . 1 . . . . 12 LEU CB . 17163 1 38 . 1 1 15 15 LEU N N 15 117.495 0.02 . 1 . . . . 12 LEU N . 17163 1 39 . 1 1 16 16 ARG H H 1 7.551 0.02 . 1 . . . . 13 ARG HN . 17163 1 40 . 1 1 16 16 ARG CA C 13 53.708 0.02 . 1 . . . . 13 ARG CA . 17163 1 41 . 1 1 16 16 ARG CB C 13 30.242 0.02 . 1 . . . . 13 ARG CB . 17163 1 42 . 1 1 16 16 ARG N N 15 120.698 0.02 . 1 . . . . 13 ARG N . 17163 1 43 . 1 1 17 17 MET H H 1 9.482 0.001 . 1 . . . . 14 MET HN . 17163 1 44 . 1 1 17 17 MET CA C 13 51.357 0.02 . 1 . . . . 14 MET CA . 17163 1 45 . 1 1 17 17 MET CB C 13 35.916 0.02 . 1 . . . . 14 MET CB . 17163 1 46 . 1 1 17 17 MET N N 15 126.277 0.004 . 1 . . . . 14 MET N . 17163 1 47 . 1 1 19 19 GLY H H 1 7.704 0.02 . 1 . . . . 16 GLY HN . 17163 1 48 . 1 1 19 19 GLY CA C 13 43.896 0.02 . 1 . . . . 16 GLY CA . 17163 1 49 . 1 1 19 19 GLY N N 15 108.542 0.02 . 1 . . . . 16 GLY N . 17163 1 50 . 1 1 20 20 ALA H H 1 8.111 0.001 . 1 . . . . 17 ALA HN . 17163 1 51 . 1 1 20 20 ALA CA C 13 49.46 0.02 . 1 . . . . 17 ALA CA . 17163 1 52 . 1 1 20 20 ALA CB C 13 18.913 0.02 . 1 . . . . 17 ALA CB . 17163 1 53 . 1 1 20 20 ALA N N 15 119.105 0.02 . 1 . . . . 17 ALA N . 17163 1 54 . 1 1 21 21 VAL H H 1 8.058 0.02 . 1 . . . . 18 VAL HN . 17163 1 55 . 1 1 21 21 VAL CA C 13 58.151 0.02 . 1 . . . . 18 VAL CA . 17163 1 56 . 1 1 21 21 VAL CB C 13 32.3 0.02 . 1 . . . . 18 VAL CB . 17163 1 57 . 1 1 21 21 VAL N N 15 119.052 0.02 . 1 . . . . 18 VAL N . 17163 1 58 . 1 1 22 22 ASN H H 1 9.335 0.02 . 1 . . . . 19 ASN HN . 17163 1 59 . 1 1 22 22 ASN CA C 13 50.523 0.02 . 1 . . . . 19 ASN CA . 17163 1 60 . 1 1 22 22 ASN CB C 13 33.451 0.02 . 1 . . . . 19 ASN CB . 17163 1 61 . 1 1 22 22 ASN N N 15 129.467 0.02 . 1 . . . . 19 ASN N . 17163 1 62 . 1 1 23 23 GLY H H 1 9.018 0.02 . 1 . . . . 20 GLY HN . 17163 1 63 . 1 1 23 23 GLY CA C 13 42.296 0.02 . 1 . . . . 20 GLY CA . 17163 1 64 . 1 1 23 23 GLY N N 15 102.559 0.02 . 1 . . . . 20 GLY N . 17163 1 65 . 1 1 24 24 HIS H H 1 8.267 0.02 . 1 . . . . 21 HIS HN . 17163 1 66 . 1 1 24 24 HIS CA C 13 51.378 0.02 . 1 . . . . 21 HIS CA . 17163 1 67 . 1 1 24 24 HIS CB C 13 28.449 0.02 . 1 . . . . 21 HIS CB . 17163 1 68 . 1 1 24 24 HIS N N 15 123.671 0.02 . 1 . . . . 21 HIS N . 17163 1 69 . 1 1 25 25 PRO CA C 13 58.75 0.02 . 1 . . . . 22 PRO CA . 17163 1 70 . 1 1 25 25 PRO CB C 13 29.931 0.02 . 1 . . . . 22 PRO CB . 17163 1 71 . 1 1 26 26 PHE H H 1 8.409 0.001 . 1 . . . . 23 PHE HN . 17163 1 72 . 1 1 26 26 PHE CA C 13 53.859 0.02 . 1 . . . . 23 PHE CA . 17163 1 73 . 1 1 26 26 PHE CB C 13 39.134 0.02 . 1 . . . . 23 PHE CB . 17163 1 74 . 1 1 26 26 PHE N N 15 114.751 0.02 . 1 . . . . 23 PHE N . 17163 1 75 . 1 1 27 27 ALA H H 1 8.644 0.02 . 1 . . . . 24 ALA HN . 17163 1 76 . 1 1 27 27 ALA CA C 13 49.356 0.02 . 1 . . . . 24 ALA CA . 17163 1 77 . 1 1 27 27 ALA CB C 13 19.643 0.02 . 1 . . . . 24 ALA CB . 17163 1 78 . 1 1 27 27 ALA N N 15 120.246 0.003 . 1 . . . . 24 ALA N . 17163 1 79 . 1 1 28 28 ILE H H 1 9.282 0.001 . 1 . . . . 25 ILE HN . 17163 1 80 . 1 1 28 28 ILE CA C 13 57.71 0.02 . 1 . . . . 25 ILE CA . 17163 1 81 . 1 1 28 28 ILE CB C 13 41.995 0.02 . 1 . . . . 25 ILE CB . 17163 1 82 . 1 1 28 28 ILE N N 15 123.671 0.02 . 1 . . . . 25 ILE N . 17163 1 83 . 1 1 29 29 GLU H H 1 8.75 0.02 . 1 . . . . 26 GLU HN . 17163 1 84 . 1 1 29 29 GLU CA C 13 51.712 0.02 . 1 . . . . 26 GLU CA . 17163 1 85 . 1 1 29 29 GLU CB C 13 31.199 0.02 . 1 . . . . 26 GLU CB . 17163 1 86 . 1 1 29 29 GLU N N 15 124.645 0.02 . 1 . . . . 26 GLU N . 17163 1 87 . 1 1 30 30 GLY H H 1 8.28 0.02 . 1 . . . . 27 GLY HN . 17163 1 88 . 1 1 30 30 GLY CA C 13 42.682 0.02 . 1 . . . . 27 GLY CA . 17163 1 89 . 1 1 30 30 GLY N N 15 106.487 0.02 . 1 . . . . 27 GLY N . 17163 1 90 . 1 1 31 31 VAL H H 1 8.275 0.02 . 1 . . . . 28 VAL HN . 17163 1 91 . 1 1 31 31 VAL CA C 13 57.248 0.02 . 1 . . . . 28 VAL CA . 17163 1 92 . 1 1 31 31 VAL CB C 13 32.952 0.02 . 1 . . . . 28 VAL CB . 17163 1 93 . 1 1 31 31 VAL N N 15 117.482 0.004 . 1 . . . . 28 VAL N . 17163 1 94 . 1 1 32 32 GLY H H 1 8.925 0.02 . 1 . . . . 29 GLY HN . 17163 1 95 . 1 1 32 32 GLY CA C 13 43.096 0.02 . 1 . . . . 29 GLY CA . 17163 1 96 . 1 1 32 32 GLY N N 15 111.294 0.02 . 1 . . . . 29 GLY N . 17163 1 97 . 1 1 33 33 LEU H H 1 8.837 0.02 . 1 . . . . 30 LEU HN . 17163 1 98 . 1 1 33 33 LEU CA C 13 51.899 0.02 . 1 . . . . 30 LEU CA . 17163 1 99 . 1 1 33 33 LEU CB C 13 42.523 0.02 . 1 . . . . 30 LEU CB . 17163 1 100 . 1 1 33 33 LEU N N 15 122.846 0.02 . 1 . . . . 30 LEU N . 17163 1 101 . 1 1 34 34 GLY H H 1 9.188 0.02 . 1 . . . . 31 GLY HN . 17163 1 102 . 1 1 34 34 GLY CA C 13 42.731 0.02 . 1 . . . . 31 GLY CA . 17163 1 103 . 1 1 34 34 GLY N N 15 108.457 0.02 . 1 . . . . 31 GLY N . 17163 1 104 . 1 1 35 35 LYS H H 1 8.9 0.02 . 1 . . . . 32 LYS HN . 17163 1 105 . 1 1 35 35 LYS CA C 13 53.721 0.02 . 1 . . . . 32 LYS CA . 17163 1 106 . 1 1 35 35 LYS CB C 13 32.142 0.02 . 1 . . . . 32 LYS CB . 17163 1 107 . 1 1 35 35 LYS N N 15 120.896 0.02 . 1 . . . . 32 LYS N . 17163 1 108 . 1 1 36 36 PRO CA C 13 62.782 0.02 . 1 . . . . 33 PRO CA . 17163 1 109 . 1 1 36 36 PRO CB C 13 30.419 0.02 . 1 . . . . 33 PRO CB . 17163 1 110 . 1 1 37 37 PHE H H 1 8.5 0.02 . 1 . . . . 34 PHE HN . 17163 1 111 . 1 1 37 37 PHE CA C 13 55.747 0.02 . 1 . . . . 34 PHE CA . 17163 1 112 . 1 1 37 37 PHE CB C 13 34.892 0.02 . 1 . . . . 34 PHE CB . 17163 1 113 . 1 1 37 37 PHE N N 15 109.761 0.02 . 1 . . . . 34 PHE N . 17163 1 114 . 1 1 38 38 GLU H H 1 7.21 0.02 . 1 . . . . 35 GLU HN . 17163 1 115 . 1 1 38 38 GLU CA C 13 53.248 0.02 . 1 . . . . 35 GLU CA . 17163 1 116 . 1 1 38 38 GLU CB C 13 28.244 0.02 . 1 . . . . 35 GLU CB . 17163 1 117 . 1 1 38 38 GLU N N 15 115.124 0.004 . 1 . . . . 35 GLU N . 17163 1 118 . 1 1 39 39 GLY H H 1 7.801 0.02 . 1 . . . . 36 GLY HN . 17163 1 119 . 1 1 39 39 GLY CA C 13 44.307 0.02 . 1 . . . . 36 GLY CA . 17163 1 120 . 1 1 39 39 GLY N N 15 106.425 0.02 . 1 . . . . 36 GLY N . 17163 1 121 . 1 1 40 40 LYS H H 1 7.024 0.02 . 1 . . . . 37 LYS HN . 17163 1 122 . 1 1 40 40 LYS CA C 13 52.095 0.02 . 1 . . . . 37 LYS CA . 17163 1 123 . 1 1 40 40 LYS CB C 13 34.518 0.02 . 1 . . . . 37 LYS CB . 17163 1 124 . 1 1 40 40 LYS N N 15 113.444 0.004 . 1 . . . . 37 LYS N . 17163 1 125 . 1 1 41 41 GLN H H 1 8.267 0.02 . 1 . . . . 38 GLN HN . 17163 1 126 . 1 1 41 41 GLN CA C 13 52.387 0.02 . 1 . . . . 38 GLN CA . 17163 1 127 . 1 1 41 41 GLN CB C 13 28.581 0.02 . 1 . . . . 38 GLN CB . 17163 1 128 . 1 1 41 41 GLN N N 15 115.345 0.02 . 1 . . . . 38 GLN N . 17163 1 129 . 1 1 42 42 SER H H 1 8.573 0.02 . 1 . . . . 39 SER HN . 17163 1 130 . 1 1 42 42 SER CA C 13 54.198 0.02 . 1 . . . . 39 SER CA . 17163 1 131 . 1 1 42 42 SER CB C 13 62.928 0.02 . 1 . . . . 39 SER CB . 17163 1 132 . 1 1 42 42 SER N N 15 114.453 0.02 . 1 . . . . 39 SER N . 17163 1 133 . 1 1 43 43 MET H H 1 8.788 0.001 . 1 . . . . 40 MET HN . 17163 1 134 . 1 1 43 43 MET CA C 13 51.861 0.02 . 1 . . . . 40 MET CA . 17163 1 135 . 1 1 43 43 MET CB C 13 33.221 0.02 . 1 . . . . 40 MET CB . 17163 1 136 . 1 1 43 43 MET N N 15 115.902 0.02 . 1 . . . . 40 MET N . 17163 1 137 . 1 1 44 44 ASP H H 1 8.867 0.02 . 1 . . . . 41 ASP HN . 17163 1 138 . 1 1 44 44 ASP CA C 13 51.494 0.02 . 1 . . . . 41 ASP CA . 17163 1 139 . 1 1 44 44 ASP CB C 13 40.913 0.02 . 1 . . . . 41 ASP CB . 17163 1 140 . 1 1 44 44 ASP N N 15 121.09 0.02 . 1 . . . . 41 ASP N . 17163 1 141 . 1 1 45 45 LEU H H 1 9.425 0.02 . 1 . . . . 42 LEU HN . 17163 1 142 . 1 1 45 45 LEU CA C 13 51.107 0.02 . 1 . . . . 42 LEU CA . 17163 1 143 . 1 1 45 45 LEU CB C 13 41.863 0.02 . 1 . . . . 42 LEU CB . 17163 1 144 . 1 1 45 45 LEU N N 15 125.37 0.02 . 1 . . . . 42 LEU N . 17163 1 145 . 1 1 46 46 LYS H H 1 9.295 0.02 . 1 . . . . 43 LYS HN . 17163 1 146 . 1 1 46 46 LYS CA C 13 51.53 0.02 . 1 . . . . 43 LYS CA . 17163 1 147 . 1 1 46 46 LYS CB C 13 33.5 0.02 . 1 . . . . 43 LYS CB . 17163 1 148 . 1 1 46 46 LYS N N 15 124.563 0.02 . 1 . . . . 43 LYS N . 17163 1 149 . 1 1 47 47 VAL H H 1 8.623 0.02 . 1 . . . . 44 VAL HN . 17163 1 150 . 1 1 47 47 VAL CA C 13 61.447 0.02 . 1 . . . . 44 VAL CA . 17163 1 151 . 1 1 47 47 VAL CB C 13 29.164 0.02 . 1 . . . . 44 VAL CB . 17163 1 152 . 1 1 47 47 VAL N N 15 126.081 0.02 . 1 . . . . 44 VAL N . 17163 1 153 . 1 1 48 48 LYS H H 1 9.027 0.02 . 1 . . . . 45 LYS HN . 17163 1 154 . 1 1 48 48 LYS CA C 13 52.197 0.02 . 1 . . . . 45 LYS CA . 17163 1 155 . 1 1 48 48 LYS CB C 13 30.568 0.02 . 1 . . . . 45 LYS CB . 17163 1 156 . 1 1 48 48 LYS N N 15 129.535 0.02 . 1 . . . . 45 LYS N . 17163 1 157 . 1 1 49 49 GLU H H 1 8.05 0.02 . 1 . . . . 46 GLU HN . 17163 1 158 . 1 1 49 49 GLU CA C 13 52.425 0.02 . 1 . . . . 46 GLU CA . 17163 1 159 . 1 1 49 49 GLU CB C 13 30.735 0.02 . 1 . . . . 46 GLU CB . 17163 1 160 . 1 1 49 49 GLU N N 15 117.351 0.02 . 1 . . . . 46 GLU N . 17163 1 161 . 1 1 50 50 GLY H H 1 8.862 0.02 . 1 . . . . 47 GLY HN . 17163 1 162 . 1 1 50 50 GLY CA C 13 43.049 0.02 . 1 . . . . 47 GLY CA . 17163 1 163 . 1 1 50 50 GLY N N 15 108.704 0.02 . 1 . . . . 47 GLY N . 17163 1 164 . 1 1 51 51 GLY H H 1 8.544 0.02 . 1 . . . . 48 GLY HN . 17163 1 165 . 1 1 51 51 GLY CA C 13 40.685 0.02 . 1 . . . . 48 GLY CA . 17163 1 166 . 1 1 51 51 GLY N N 15 107.02 0.02 . 1 . . . . 48 GLY N . 17163 1 167 . 1 1 54 54 PRO CA C 13 59.872 0.02 . 1 . . . . 51 PRO CA . 17163 1 168 . 1 1 54 54 PRO CB C 13 27.71 0.02 . 1 . . . . 51 PRO CB . 17163 1 169 . 1 1 55 55 PHE H H 1 5.711 0.02 . 1 . . . . 52 PHE HN . 17163 1 170 . 1 1 55 55 PHE CA C 13 50.256 0.02 . 1 . . . . 52 PHE CA . 17163 1 171 . 1 1 55 55 PHE CB C 13 39.71 0.02 . 1 . . . . 52 PHE CB . 17163 1 172 . 1 1 55 55 PHE N N 15 111.009 0.02 . 1 . . . . 52 PHE N . 17163 1 173 . 1 1 56 56 ALA H H 1 7.953 0.02 . 1 . . . . 53 ALA HN . 17163 1 174 . 1 1 56 56 ALA CA C 13 49.765 0.02 . 1 . . . . 53 ALA CA . 17163 1 175 . 1 1 56 56 ALA CB C 13 18.001 0.02 . 1 . . . . 53 ALA CB . 17163 1 176 . 1 1 56 56 ALA N N 15 120.628 0.02 . 1 . . . . 53 ALA N . 17163 1 177 . 1 1 57 57 TYR H H 1 7.745 0.02 . 1 . . . . 54 TYR HN . 17163 1 178 . 1 1 57 57 TYR CA C 13 58.319 0.02 . 1 . . . . 54 TYR CA . 17163 1 179 . 1 1 57 57 TYR CB C 13 36.405 0.02 . 1 . . . . 54 TYR CB . 17163 1 180 . 1 1 57 57 TYR N N 15 128.429 0.02 . 1 . . . . 54 TYR N . 17163 1 181 . 1 1 58 58 ASP H H 1 7.7 0.02 . 1 . . . . 55 ASP HN . 17163 1 182 . 1 1 58 58 ASP CA C 13 55.129 0.02 . 1 . . . . 55 ASP CA . 17163 1 183 . 1 1 58 58 ASP CB C 13 39.217 0.02 . 1 . . . . 55 ASP CB . 17163 1 184 . 1 1 58 58 ASP N N 15 110.885 0.02 . 1 . . . . 55 ASP N . 17163 1 185 . 1 1 59 59 ILE H H 1 7.258 0.02 . 1 . . . . 56 ILE HN . 17163 1 186 . 1 1 59 59 ILE CA C 13 62.524 0.02 . 1 . . . . 56 ILE CA . 17163 1 187 . 1 1 59 59 ILE CB C 13 34.408 0.02 . 1 . . . . 56 ILE CB . 17163 1 188 . 1 1 59 59 ILE N N 15 109.993 0.02 . 1 . . . . 56 ILE N . 17163 1 189 . 1 1 60 60 LEU H H 1 8.58 0.02 . 1 . . . . 57 LEU HN . 17163 1 190 . 1 1 60 60 LEU CA C 13 52.5 0.02 . 1 . . . . 57 LEU CA . 17163 1 191 . 1 1 60 60 LEU CB C 13 40.982 0.02 . 1 . . . . 57 LEU CB . 17163 1 192 . 1 1 60 60 LEU N N 15 120.508 0.02 . 1 . . . . 57 LEU N . 17163 1 193 . 1 1 61 61 THR H H 1 7.385 0.02 . 1 . . . . 58 THR HN . 17163 1 194 . 1 1 61 61 THR CA C 13 64.493 0.02 . 1 . . . . 58 THR CA . 17163 1 195 . 1 1 61 61 THR CB C 13 64.439 0.02 . 1 . . . . 58 THR CB . 17163 1 196 . 1 1 61 61 THR N N 15 107.614 0.02 . 1 . . . . 58 THR N . 17163 1 197 . 1 1 62 62 THR H H 1 7.869 0.02 . 1 . . . . 59 THR HN . 17163 1 198 . 1 1 62 62 THR CA C 13 59.988 0.02 . 1 . . . . 59 THR CA . 17163 1 199 . 1 1 62 62 THR CB C 13 65.019 0.02 . 1 . . . . 59 THR CB . 17163 1 200 . 1 1 62 62 THR N N 15 109.334 0.02 . 1 . . . . 59 THR N . 17163 1 201 . 1 1 63 63 VAL H H 1 7.269 0.001 . 1 . . . . 60 VAL HN . 17163 1 202 . 1 1 63 63 VAL CA C 13 61.195 0.02 . 1 . . . . 60 VAL CA . 17163 1 203 . 1 1 63 63 VAL CB C 13 26.977 0.02 . 1 . . . . 60 VAL CB . 17163 1 204 . 1 1 63 63 VAL N N 15 123.156 0.02 . 1 . . . . 60 VAL N . 17163 1 205 . 1 1 64 64 PHE H H 1 6.196 0.02 . 1 . . . . 61 PHE HN . 17163 1 206 . 1 1 64 64 PHE CA C 13 56.686 0.02 . 1 . . . . 61 PHE CA . 17163 1 207 . 1 1 64 64 PHE CB C 13 36.508 0.02 . 1 . . . . 61 PHE CB . 17163 1 208 . 1 1 64 64 PHE N N 15 114.091 0.005 . 1 . . . . 61 PHE N . 17163 1 209 . 1 1 65 65 GYC H H 1 7.321 0.02 . 1 . . . . 62 GYC HN . 17163 1 210 . 1 1 65 65 GYC CA C 13 48.518 0.02 . 1 . . . . 62 GYC CA . 17163 1 211 . 1 1 65 65 GYC CB C 13 25.808 0.02 . 1 . . . . 62 GYC CB . 17163 1 212 . 1 1 65 65 GYC N N 15 113.537 0.008 . 1 . . . . 62 GYC N . 17163 1 213 . 1 1 71 71 LYS H H 1 8.048 0.02 . 1 . . . . 70 LYS HN . 17163 1 214 . 1 1 71 71 LYS CA C 13 53.582 0.02 . 1 . . . . 70 LYS CA . 17163 1 215 . 1 1 71 71 LYS CB C 13 30.368 0.02 . 1 . . . . 70 LYS CB . 17163 1 216 . 1 1 71 71 LYS N N 15 122.184 0.02 . 1 . . . . 70 LYS N . 17163 1 217 . 1 1 72 72 TYR H H 1 9.228 0.02 . 1 . . . . 71 TYR HN . 17163 1 218 . 1 1 72 72 TYR CA C 13 53.14 0.02 . 1 . . . . 71 TYR CA . 17163 1 219 . 1 1 72 72 TYR CB C 13 38.312 0.02 . 1 . . . . 71 TYR CB . 17163 1 220 . 1 1 72 72 TYR N N 15 133.664 0.006 . 1 . . . . 71 TYR N . 17163 1 221 . 1 1 73 73 PRO CA C 13 59.086 0.02 . 1 . . . . 72 PRO CA . 17163 1 222 . 1 1 73 73 PRO CB C 13 29.816 0.02 . 1 . . . . 72 PRO CB . 17163 1 223 . 1 1 74 74 GLU H H 1 8.793 0.02 . 1 . . . . 73 GLU HN . 17163 1 224 . 1 1 74 74 GLU CA C 13 55.777 0.02 . 1 . . . . 73 GLU CA . 17163 1 225 . 1 1 74 74 GLU CB C 13 26.732 0.02 . 1 . . . . 73 GLU CB . 17163 1 226 . 1 1 74 74 GLU N N 15 117.478 0.02 . 1 . . . . 73 GLU N . 17163 1 227 . 1 1 75 75 ASN H H 1 7.973 0.02 . 1 . . . . 74 ASN HN . 17163 1 228 . 1 1 75 75 ASN CA C 13 49.947 0.02 . 1 . . . . 74 ASN CA . 17163 1 229 . 1 1 75 75 ASN CB C 13 34.405 0.02 . 1 . . . . 74 ASN CB . 17163 1 230 . 1 1 75 75 ASN N N 15 111.814 0.005 . 1 . . . . 74 ASN N . 17163 1 231 . 1 1 76 76 ILE H H 1 7.24 0.02 . 1 . . . . 75 ILE HN . 17163 1 232 . 1 1 76 76 ILE CA C 13 57.886 0.02 . 1 . . . . 75 ILE CA . 17163 1 233 . 1 1 76 76 ILE CB C 13 38.468 0.02 . 1 . . . . 75 ILE CB . 17163 1 234 . 1 1 76 76 ILE N N 15 120.4 0.02 . 1 . . . . 75 ILE N . 17163 1 235 . 1 1 77 77 VAL H H 1 8.001 0.02 . 1 . . . . 76 VAL HN . 17163 1 236 . 1 1 77 77 VAL CA C 13 61.265 0.02 . 1 . . . . 76 VAL CA . 17163 1 237 . 1 1 77 77 VAL CB C 13 29.116 0.02 . 1 . . . . 76 VAL CB . 17163 1 238 . 1 1 77 77 VAL N N 15 127.722 0.02 . 1 . . . . 76 VAL N . 17163 1 239 . 1 1 78 78 ASP H H 1 8.118 0.001 . 1 . . . . 77 ASP HN . 17163 1 240 . 1 1 78 78 ASP CA C 13 48.433 0.02 . 1 . . . . 77 ASP CA . 17163 1 241 . 1 1 78 78 ASP CB C 13 37.494 0.02 . 1 . . . . 77 ASP CB . 17163 1 242 . 1 1 78 78 ASP N N 15 127.586 0.02 . 1 . . . . 77 ASP N . 17163 1 243 . 1 1 79 79 TYR H H 1 8.867 0.02 . 1 . . . . 78 TYR HN . 17163 1 244 . 1 1 79 79 TYR CA C 13 57.743 0.02 . 1 . . . . 78 TYR CA . 17163 1 245 . 1 1 79 79 TYR CB C 13 38.622 0.02 . 1 . . . . 78 TYR CB . 17163 1 246 . 1 1 79 79 TYR N N 15 126.645 0.02 . 1 . . . . 78 TYR N . 17163 1 247 . 1 1 80 80 PHE H H 1 6.543 0.001 . 1 . . . . 79 PHE HN . 17163 1 248 . 1 1 80 80 PHE CA C 13 56.686 0.02 . 1 . . . . 79 PHE CA . 17163 1 249 . 1 1 80 80 PHE CB C 13 34.993 0.02 . 1 . . . . 79 PHE CB . 17163 1 250 . 1 1 80 80 PHE N N 15 110.885 0.02 . 1 . . . . 79 PHE N . 17163 1 251 . 1 1 81 81 LYS H H 1 8.162 0.02 . 1 . . . . 80 LYS HN . 17163 1 252 . 1 1 81 81 LYS CA C 13 58.678 0.02 . 1 . . . . 80 LYS CA . 17163 1 253 . 1 1 81 81 LYS CB C 13 28.921 0.02 . 1 . . . . 80 LYS CB . 17163 1 254 . 1 1 81 81 LYS N N 15 119.315 0.005 . 1 . . . . 80 LYS N . 17163 1 255 . 1 1 82 82 GLN H H 1 6.991 0.001 . 1 . . . . 81 GLN HN . 17163 1 256 . 1 1 82 82 GLN CA C 13 55.555 0.02 . 1 . . . . 81 GLN CA . 17163 1 257 . 1 1 82 82 GLN CB C 13 29.08 0.02 . 1 . . . . 81 GLN CB . 17163 1 258 . 1 1 82 82 GLN N N 15 113.256 0.004 . 1 . . . . 81 GLN N . 17163 1 259 . 1 1 83 83 SER H H 1 6.947 0.02 . 1 . . . . 82 SER HN . 17163 1 260 . 1 1 83 83 SER CA C 13 58.896 0.02 . 1 . . . . 82 SER CA . 17163 1 261 . 1 1 83 83 SER CB C 13 60.327 0.02 . 1 . . . . 82 SER CB . 17163 1 262 . 1 1 83 83 SER N N 15 111.503 0.005 . 1 . . . . 82 SER N . 17163 1 263 . 1 1 84 84 PHE H H 1 6.823 0.001 . 1 . . . . 83 PHE HN . 17163 1 264 . 1 1 84 84 PHE CA C 13 57.105 0.02 . 1 . . . . 83 PHE CA . 17163 1 265 . 1 1 84 84 PHE CB C 13 35.994 0.02 . 1 . . . . 83 PHE CB . 17163 1 266 . 1 1 84 84 PHE N N 15 120.23 0.01 . 1 . . . . 83 PHE N . 17163 1 267 . 1 1 85 85 PRO CA C 13 61.318 0.02 . 1 . . . . 84 PRO CA . 17163 1 268 . 1 1 85 85 PRO CB C 13 32.883 0.02 . 1 . . . . 84 PRO CB . 17163 1 269 . 1 1 86 86 GLU H H 1 10.478 0.02 . 1 . . . . 85 GLU HN . 17163 1 270 . 1 1 86 86 GLU CA C 13 59.852 0.02 . 1 . . . . 85 GLU CA . 17163 1 271 . 1 1 86 86 GLU CB C 13 25.169 0.02 . 1 . . . . 85 GLU CB . 17163 1 272 . 1 1 86 86 GLU N N 15 126.645 0.02 . 1 . . . . 85 GLU N . 17163 1 273 . 1 1 87 87 GLY H H 1 8.227 0.02 . 1 . . . . 86 GLY HN . 17163 1 274 . 1 1 87 87 GLY CA C 13 41.082 0.02 . 1 . . . . 86 GLY CA . 17163 1 275 . 1 1 87 87 GLY N N 15 103.446 0.02 . 1 . . . . 86 GLY N . 17163 1 276 . 1 1 88 88 TYR H H 1 7.717 0.02 . 1 . . . . 87 TYR HN . 17163 1 277 . 1 1 88 88 TYR CA C 13 52.621 0.02 . 1 . . . . 87 TYR CA . 17163 1 278 . 1 1 88 88 TYR CB C 13 37.044 0.02 . 1 . . . . 87 TYR CB . 17163 1 279 . 1 1 88 88 TYR N N 15 112.305 0.004 . 1 . . . . 87 TYR N . 17163 1 280 . 1 1 89 89 SER H H 1 8.736 0.001 . 1 . . . . 88 SER HN . 17163 1 281 . 1 1 89 89 SER CA C 13 52.882 0.02 . 1 . . . . 88 SER CA . 17163 1 282 . 1 1 89 89 SER CB C 13 64.541 0.02 . 1 . . . . 88 SER CB . 17163 1 283 . 1 1 89 89 SER N N 15 113.479 0.02 . 1 . . . . 88 SER N . 17163 1 284 . 1 1 90 90 TRP H H 1 8.795 0.02 . 1 . . . . 89 TRP HN . 17163 1 285 . 1 1 90 90 TRP CA C 13 51.97 0.02 . 1 . . . . 89 TRP CA . 17163 1 286 . 1 1 90 90 TRP CB C 13 32.026 0.02 . 1 . . . . 89 TRP CB . 17163 1 287 . 1 1 90 90 TRP N N 15 114.751 0.02 . 1 . . . . 89 TRP N . 17163 1 288 . 1 1 93 93 SER H H 1 8.887 0.02 . 1 . . . . 92 SER HN . 17163 1 289 . 1 1 93 93 SER CA C 13 53.647 0.02 . 1 . . . . 92 SER CA . 17163 1 290 . 1 1 93 93 SER CB C 13 62.77 0.02 . 1 . . . . 92 SER CB . 17163 1 291 . 1 1 93 93 SER N N 15 121.059 0.006 . 1 . . . . 92 SER N . 17163 1 292 . 1 1 94 94 MET H H 1 8.652 0.02 . 1 . . . . 93 MET HN . 17163 1 293 . 1 1 94 94 MET CA C 13 51.424 0.02 . 1 . . . . 93 MET CA . 17163 1 294 . 1 1 94 94 MET CB C 13 32.904 0.02 . 1 . . . . 93 MET CB . 17163 1 295 . 1 1 94 94 MET N N 15 124.659 0.02 . 1 . . . . 93 MET N . 17163 1 296 . 1 1 96 96 TYR H H 1 9.115 0.02 . 1 . . . . 95 TYR HN . 17163 1 297 . 1 1 96 96 TYR CA C 13 56.891 0.02 . 1 . . . . 95 TYR CA . 17163 1 298 . 1 1 96 96 TYR CB C 13 37.58 0.02 . 1 . . . . 95 TYR CB . 17163 1 299 . 1 1 96 96 TYR N N 15 126.663 0.006 . 1 . . . . 95 TYR N . 17163 1 300 . 1 1 97 97 GLU H H 1 8.11 0.001 . 1 . . . . 96 GLU HN . 17163 1 301 . 1 1 97 97 GLU CA C 13 56.389 0.02 . 1 . . . . 96 GLU CA . 17163 1 302 . 1 1 97 97 GLU CB C 13 27.519 0.02 . 1 . . . . 96 GLU CB . 17163 1 303 . 1 1 97 97 GLU N N 15 117.551 0.013 . 1 . . . . 96 GLU N . 17163 1 304 . 1 1 98 98 ASP H H 1 8.004 0.001 . 1 . . . . 97 ASP HN . 17163 1 305 . 1 1 98 98 ASP CA C 13 49.687 0.02 . 1 . . . . 97 ASP CA . 17163 1 306 . 1 1 98 98 ASP CB C 13 38.091 0.02 . 1 . . . . 97 ASP CB . 17163 1 307 . 1 1 98 98 ASP N N 15 117.458 0.003 . 1 . . . . 97 ASP N . 17163 1 308 . 1 1 99 99 GLY H H 1 7.886 0.02 . 1 . . . . 98 GLY HN . 17163 1 309 . 1 1 99 99 GLY CA C 13 42.35 0.02 . 1 . . . . 98 GLY CA . 17163 1 310 . 1 1 99 99 GLY N N 15 107.02 0.02 . 1 . . . . 98 GLY N . 17163 1 311 . 1 1 100 100 GLY H H 1 6.871 0.02 . 1 . . . . 99 GLY HN . 17163 1 312 . 1 1 100 100 GLY CA C 13 42.723 0.02 . 1 . . . . 99 GLY CA . 17163 1 313 . 1 1 100 100 GLY N N 15 104.046 0.02 . 1 . . . . 99 GLY N . 17163 1 314 . 1 1 101 101 ILE H H 1 8.448 0.001 . 1 . . . . 100 ILE HN . 17163 1 315 . 1 1 101 101 ILE CA C 13 57.479 0.02 . 1 . . . . 100 ILE CA . 17163 1 316 . 1 1 101 101 ILE CB C 13 38.967 0.02 . 1 . . . . 100 ILE CB . 17163 1 317 . 1 1 101 101 ILE N N 15 124.942 0.005 . 1 . . . . 100 ILE N . 17163 1 318 . 1 1 102 102 CYS H H 1 9.092 0.02 . 1 . . . . 101 CYS HN . 17163 1 319 . 1 1 102 102 CYS CA C 13 52.164 0.02 . 1 . . . . 101 CYS CA . 17163 1 320 . 1 1 102 102 CYS CB C 13 28.591 0.02 . 1 . . . . 101 CYS CB . 17163 1 321 . 1 1 102 102 CYS N N 15 121.887 0.02 . 1 . . . . 101 CYS N . 17163 1 322 . 1 1 103 103 ASN H H 1 8.871 0.02 . 1 . . . . 102 ASN HN . 17163 1 323 . 1 1 103 103 ASN CA C 13 49.456 0.02 . 1 . . . . 102 ASN CA . 17163 1 324 . 1 1 103 103 ASN CB C 13 39.684 0.02 . 1 . . . . 102 ASN CB . 17163 1 325 . 1 1 103 103 ASN N N 15 122.075 0.02 . 1 . . . . 102 ASN N . 17163 1 326 . 1 1 104 104 ALA H H 1 8.895 0.001 . 1 . . . . 103 ALA HN . 17163 1 327 . 1 1 104 104 ALA CA C 13 47.409 0.02 . 1 . . . . 103 ALA CA . 17163 1 328 . 1 1 104 104 ALA CB C 13 22.516 0.02 . 1 . . . . 103 ALA CB . 17163 1 329 . 1 1 104 104 ALA N N 15 123.717 0.02 . 1 . . . . 103 ALA N . 17163 1 330 . 1 1 105 105 THR H H 1 8.587 0.001 . 1 . . . . 104 THR HN . 17163 1 331 . 1 1 105 105 THR CA C 13 56.421 0.02 . 1 . . . . 104 THR CA . 17163 1 332 . 1 1 105 105 THR CB C 13 68.922 0.02 . 1 . . . . 104 THR CB . 17163 1 333 . 1 1 105 105 THR N N 15 111.853 0.02 . 1 . . . . 104 THR N . 17163 1 334 . 1 1 106 106 ASN H H 1 7.33 0.02 . 1 . . . . 105 ASN HN . 17163 1 335 . 1 1 106 106 ASN CA C 13 48.16 0.02 . 1 . . . . 105 ASN CA . 17163 1 336 . 1 1 106 106 ASN CB C 13 35.959 0.02 . 1 . . . . 105 ASN CB . 17163 1 337 . 1 1 106 106 ASN N N 15 117.129 0.02 . 1 . . . . 105 ASN N . 17163 1 338 . 1 1 107 107 ASP H H 1 8.02 0.001 . 1 . . . . 106 ASP HN . 17163 1 339 . 1 1 107 107 ASP CA C 13 51.448 0.02 . 1 . . . . 106 ASP CA . 17163 1 340 . 1 1 107 107 ASP CB C 13 40.693 0.02 . 1 . . . . 106 ASP CB . 17163 1 341 . 1 1 107 107 ASP N N 15 127.518 0.02 . 1 . . . . 106 ASP N . 17163 1 342 . 1 1 108 108 ILE H H 1 8.054 0.001 . 1 . . . . 107 ILE HN . 17163 1 343 . 1 1 108 108 ILE CA C 13 59.302 0.02 . 1 . . . . 107 ILE CA . 17163 1 344 . 1 1 108 108 ILE CB C 13 36.022 0.02 . 1 . . . . 107 ILE CB . 17163 1 345 . 1 1 108 108 ILE N N 15 126.25 0.02 . 1 . . . . 107 ILE N . 17163 1 346 . 1 1 109 109 THR H H 1 9.129 0.02 . 1 . . . . 108 THR HN . 17163 1 347 . 1 1 109 109 THR CA C 13 57.202 0.02 . 1 . . . . 108 THR CA . 17163 1 348 . 1 1 109 109 THR CB C 13 69.367 0.02 . 1 . . . . 108 THR CB . 17163 1 349 . 1 1 109 109 THR N N 15 119.71 0.02 . 1 . . . . 108 THR N . 17163 1 350 . 1 1 110 110 LEU H H 1 8.905 0.02 . 1 . . . . 109 LEU HN . 17163 1 351 . 1 1 110 110 LEU CA C 13 51.635 0.02 . 1 . . . . 109 LEU CA . 17163 1 352 . 1 1 110 110 LEU CB C 13 43.051 0.02 . 1 . . . . 109 LEU CB . 17163 1 353 . 1 1 110 110 LEU N N 15 122.371 0.003 . 1 . . . . 109 LEU N . 17163 1 354 . 1 1 111 111 ASP H H 1 8.918 0.02 . 1 . . . . 110 ASP HN . 17163 1 355 . 1 1 111 111 ASP CA C 13 49.789 0.02 . 1 . . . . 110 ASP CA . 17163 1 356 . 1 1 111 111 ASP CB C 13 39.34 0.02 . 1 . . . . 110 ASP CB . 17163 1 357 . 1 1 111 111 ASP N N 15 128.32 0.007 . 1 . . . . 110 ASP N . 17163 1 358 . 1 1 112 112 GLY H H 1 8.901 0.02 . 1 . . . . 111 GLY HN . 17163 1 359 . 1 1 112 112 GLY CA C 13 44.898 0.02 . 1 . . . . 111 GLY CA . 17163 1 360 . 1 1 112 112 GLY N N 15 116.143 0.02 . 1 . . . . 111 GLY N . 17163 1 361 . 1 1 113 113 ASP H H 1 8.252 0.02 . 1 . . . . 112 ASP HN . 17163 1 362 . 1 1 113 113 ASP CA C 13 50.116 0.02 . 1 . . . . 112 ASP CA . 17163 1 363 . 1 1 113 113 ASP CB C 13 37.494 0.02 . 1 . . . . 112 ASP CB . 17163 1 364 . 1 1 113 113 ASP N N 15 126.915 0.02 . 1 . . . . 112 ASP N . 17163 1 365 . 1 1 114 114 CYS H H 1 7.696 0.02 . 1 . . . . 113 CYS HN . 17163 1 366 . 1 1 114 114 CYS CA C 13 53.529 0.02 . 1 . . . . 113 CYS CA . 17163 1 367 . 1 1 114 114 CYS CB C 13 26.532 0.02 . 1 . . . . 113 CYS CB . 17163 1 368 . 1 1 114 114 CYS N N 15 120.103 0.02 . 1 . . . . 113 CYS N . 17163 1 369 . 1 1 115 115 TYR H H 1 9.144 0.001 . 1 . . . . 114 TYR HN . 17163 1 370 . 1 1 115 115 TYR CA C 13 56.077 0.02 . 1 . . . . 114 TYR CA . 17163 1 371 . 1 1 115 115 TYR CB C 13 38.407 0.02 . 1 . . . . 114 TYR CB . 17163 1 372 . 1 1 115 115 TYR N N 15 128.617 0.02 . 1 . . . . 114 TYR N . 17163 1 373 . 1 1 116 116 ILE H H 1 9.1 0.02 . 1 . . . . 115 ILE HN . 17163 1 374 . 1 1 116 116 ILE CA C 13 56.654 0.02 . 1 . . . . 115 ILE CA . 17163 1 375 . 1 1 116 116 ILE CB C 13 35.788 0.02 . 1 . . . . 115 ILE CB . 17163 1 376 . 1 1 116 116 ILE N N 15 123.57 0.02 . 1 . . . . 115 ILE N . 17163 1 377 . 1 1 117 117 TYR H H 1 8.666 0.02 . 1 . . . . 116 TYR HN . 17163 1 378 . 1 1 117 117 TYR CA C 13 49.919 0.02 . 1 . . . . 116 TYR CA . 17163 1 379 . 1 1 117 117 TYR CB C 13 35.26 0.02 . 1 . . . . 116 TYR CB . 17163 1 380 . 1 1 117 117 TYR N N 15 124.088 0.02 . 1 . . . . 116 TYR N . 17163 1 381 . 1 1 118 118 GLU H H 1 8.463 0.02 . 1 . . . . 117 GLU HN . 17163 1 382 . 1 1 118 118 GLU CA C 13 53.354 0.02 . 1 . . . . 117 GLU CA . 17163 1 383 . 1 1 118 118 GLU CB C 13 28.775 0.02 . 1 . . . . 117 GLU CB . 17163 1 384 . 1 1 118 118 GLU N N 15 125.902 0.02 . 1 . . . . 117 GLU N . 17163 1 385 . 1 1 120 120 ARG H H 1 8.292 0.02 . 1 . . . . 119 ARG HN . 17163 1 386 . 1 1 120 120 ARG CA C 13 50.481 0.02 . 1 . . . . 119 ARG CA . 17163 1 387 . 1 1 120 120 ARG CB C 13 29.262 0.02 . 1 . . . . 119 ARG CB . 17163 1 388 . 1 1 120 120 ARG N N 15 129.654 0.006 . 1 . . . . 119 ARG N . 17163 1 389 . 1 1 121 121 PHE H H 1 8.262 0.02 . 1 . . . . 120 PHE HN . 17163 1 390 . 1 1 121 121 PHE CA C 13 54.183 0.02 . 1 . . . . 120 PHE CA . 17163 1 391 . 1 1 121 121 PHE CB C 13 42.122 0.02 . 1 . . . . 120 PHE CB . 17163 1 392 . 1 1 121 121 PHE N N 15 126.793 0.005 . 1 . . . . 120 PHE N . 17163 1 393 . 1 1 122 122 ASP H H 1 8.341 0.02 . 1 . . . . 121 ASP HN . 17163 1 394 . 1 1 122 122 ASP CA C 13 51.238 0.02 . 1 . . . . 121 ASP CA . 17163 1 395 . 1 1 122 122 ASP CB C 13 42.403 0.02 . 1 . . . . 121 ASP CB . 17163 1 396 . 1 1 122 122 ASP N N 15 126.425 0.006 . 1 . . . . 121 ASP N . 17163 1 397 . 1 1 123 123 GLY H H 1 9.447 0.02 . 1 . . . . 122 GLY HN . 17163 1 398 . 1 1 123 123 GLY CA C 13 43.316 0.02 . 1 . . . . 122 GLY CA . 17163 1 399 . 1 1 123 123 GLY N N 15 110.691 0.02 . 1 . . . . 122 GLY N . 17163 1 400 . 1 1 124 124 VAL H H 1 9.317 0.02 . 1 . . . . 123 VAL HN . 17163 1 401 . 1 1 124 124 VAL CA C 13 57.248 0.02 . 1 . . . . 123 VAL CA . 17163 1 402 . 1 1 124 124 VAL CB C 13 33.543 0.02 . 1 . . . . 123 VAL CB . 17163 1 403 . 1 1 124 124 VAL N N 15 122.035 0.02 . 1 . . . . 123 VAL N . 17163 1 404 . 1 1 125 125 ASN H H 1 8.643 0.002 . 1 . . . . 124 ASN HN . 17163 1 405 . 1 1 125 125 ASN CA C 13 50.78 0.02 . 1 . . . . 124 ASN CA . 17163 1 406 . 1 1 125 125 ASN CB C 13 33.922 0.02 . 1 . . . . 124 ASN CB . 17163 1 407 . 1 1 125 125 ASN N N 15 113.967 0.02 . 1 . . . . 124 ASN N . 17163 1 408 . 1 1 126 126 PHE H H 1 8.588 0.02 . 1 . . . . 125 PHE HN . 17163 1 409 . 1 1 126 126 PHE CA C 13 55.801 0.02 . 1 . . . . 125 PHE CA . 17163 1 410 . 1 1 126 126 PHE CB C 13 34.974 0.02 . 1 . . . . 125 PHE CB . 17163 1 411 . 1 1 126 126 PHE N N 15 118.097 0.02 . 1 . . . . 125 PHE N . 17163 1 412 . 1 1 129 129 ASN H H 1 8.044 0.02 . 1 . . . . 128 ASN HN . 17163 1 413 . 1 1 129 129 ASN CA C 13 48.927 0.02 . 1 . . . . 128 ASN CA . 17163 1 414 . 1 1 129 129 ASN CB C 13 34.759 0.02 . 1 . . . . 128 ASN CB . 17163 1 415 . 1 1 129 129 ASN N N 15 110.364 0.02 . 1 . . . . 128 ASN N . 17163 1 416 . 1 1 130 130 GLY H H 1 7.273 0.02 . 1 . . . . 129 GLY HN . 17163 1 417 . 1 1 130 130 GLY CA C 13 42.285 0.02 . 1 . . . . 129 GLY CA . 17163 1 418 . 1 1 130 130 GLY N N 15 105.533 0.02 . 1 . . . . 129 GLY N . 17163 1 419 . 1 1 131 131 PRO CA C 13 61.332 0.02 . 1 . . . . 130 PRO CA . 17163 1 420 . 1 1 131 131 PRO CB C 13 29.811 0.02 . 1 . . . . 130 PRO CB . 17163 1 421 . 1 1 132 132 VAL H H 1 6.66 0.02 . 1 . . . . 131 VAL HN . 17163 1 422 . 1 1 132 132 VAL CA C 13 62.874 0.02 . 1 . . . . 131 VAL CA . 17163 1 423 . 1 1 132 132 VAL CB C 13 28.319 0.02 . 1 . . . . 131 VAL CB . 17163 1 424 . 1 1 132 132 VAL N N 15 116.675 0.02 . 1 . . . . 131 VAL N . 17163 1 425 . 1 1 134 134 GLN H H 1 7.501 0.001 . 1 . . . . 133 GLN HN . 17163 1 426 . 1 1 134 134 GLN CA C 13 52.078 0.02 . 1 . . . . 133 GLN CA . 17163 1 427 . 1 1 134 134 GLN CB C 13 25.217 0.02 . 1 . . . . 133 GLN CB . 17163 1 428 . 1 1 134 134 GLN N N 15 111.703 0.004 . 1 . . . . 133 GLN N . 17163 1 429 . 1 1 135 135 LYS H H 1 7.198 0.02 . 1 . . . . 134 LYS HN . 17163 1 430 . 1 1 135 135 LYS CA C 13 55.282 0.02 . 1 . . . . 134 LYS CA . 17163 1 431 . 1 1 135 135 LYS CB C 13 25.659 0.02 . 1 . . . . 134 LYS CB . 17163 1 432 . 1 1 135 135 LYS N N 15 115.94 0.02 . 1 . . . . 134 LYS N . 17163 1 433 . 1 1 136 136 ARG H H 1 8.455 0.02 . 1 . . . . 135 ARG HN . 17163 1 434 . 1 1 136 136 ARG CA C 13 52.019 0.02 . 1 . . . . 135 ARG CA . 17163 1 435 . 1 1 136 136 ARG CB C 13 28.397 0.02 . 1 . . . . 135 ARG CB . 17163 1 436 . 1 1 136 136 ARG N N 15 115.345 0.02 . 1 . . . . 135 ARG N . 17163 1 437 . 1 1 137 137 THR H H 1 7.793 0.02 . 1 . . . . 136 THR HN . 17163 1 438 . 1 1 137 137 THR CA C 13 58.84 0.02 . 1 . . . . 136 THR CA . 17163 1 439 . 1 1 137 137 THR CB C 13 65.551 0.02 . 1 . . . . 136 THR CB . 17163 1 440 . 1 1 137 137 THR N N 15 110.83 0.02 . 1 . . . . 136 THR N . 17163 1 441 . 1 1 138 138 VAL H H 1 8.751 0.02 . 1 . . . . 137 VAL HN . 17163 1 442 . 1 1 138 138 VAL CA C 13 61.796 0.02 . 1 . . . . 137 VAL CA . 17163 1 443 . 1 1 138 138 VAL CB C 13 30.263 0.02 . 1 . . . . 137 VAL CB . 17163 1 444 . 1 1 138 138 VAL N N 15 120.508 0.003 . 1 . . . . 137 VAL N . 17163 1 445 . 1 1 139 139 LYS H H 1 6.926 0.02 . 1 . . . . 138 LYS HN . 17163 1 446 . 1 1 139 139 LYS CA C 13 53.08 0.02 . 1 . . . . 138 LYS CA . 17163 1 447 . 1 1 139 139 LYS CB C 13 30.276 0.02 . 1 . . . . 138 LYS CB . 17163 1 448 . 1 1 139 139 LYS N N 15 111.963 0.02 . 1 . . . . 138 LYS N . 17163 1 449 . 1 1 140 140 TRP H H 1 8.809 0.001 . 1 . . . . 139 TRP HN . 17163 1 450 . 1 1 140 140 TRP CA C 13 54.374 0.02 . 1 . . . . 139 TRP CA . 17163 1 451 . 1 1 140 140 TRP CB C 13 27.566 0.02 . 1 . . . . 139 TRP CB . 17163 1 452 . 1 1 140 140 TRP N N 15 121.511 0.007 . 1 . . . . 139 TRP N . 17163 1 453 . 1 1 147 147 LEU H H 1 8.444 0.02 . 1 . . . . 146 LEU HN . 17163 1 454 . 1 1 147 147 LEU CA C 13 51.466 0.02 . 1 . . . . 146 LEU CA . 17163 1 455 . 1 1 147 147 LEU CB C 13 39.782 0.02 . 1 . . . . 146 LEU CB . 17163 1 456 . 1 1 147 147 LEU N N 15 126.645 0.02 . 1 . . . . 146 LEU N . 17163 1 457 . 1 1 148 148 TYR H H 1 8.43 0.02 . 1 . . . . 147 TYR HN . 17163 1 458 . 1 1 148 148 TYR CA C 13 52.489 0.02 . 1 . . . . 147 TYR CA . 17163 1 459 . 1 1 148 148 TYR CB C 13 36.566 0.02 . 1 . . . . 147 TYR CB . 17163 1 460 . 1 1 148 148 TYR N N 15 115.903 0.012 . 1 . . . . 147 TYR N . 17163 1 461 . 1 1 149 149 VAL H H 1 8.783 0.02 . 1 . . . . 148 VAL HN . 17163 1 462 . 1 1 149 149 VAL CA C 13 58.409 0.02 . 1 . . . . 148 VAL CA . 17163 1 463 . 1 1 149 149 VAL CB C 13 30.137 0.02 . 1 . . . . 148 VAL CB . 17163 1 464 . 1 1 149 149 VAL N N 15 120.698 0.02 . 1 . . . . 148 VAL N . 17163 1 465 . 1 1 150 150 ARG H H 1 8.528 0.02 . 1 . . . . 149 ARG HN . 17163 1 466 . 1 1 150 150 ARG CA C 13 52.357 0.02 . 1 . . . . 149 ARG CA . 17163 1 467 . 1 1 150 150 ARG CB C 13 30.733 0.02 . 1 . . . . 149 ARG CB . 17163 1 468 . 1 1 150 150 ARG N N 15 127.186 0.02 . 1 . . . . 149 ARG N . 17163 1 469 . 1 1 151 151 ASP H H 1 9.283 0.02 . 1 . . . . 150 ASP HN . 17163 1 470 . 1 1 151 151 ASP CA C 13 52.381 0.02 . 1 . . . . 150 ASP CA . 17163 1 471 . 1 1 151 151 ASP CB C 13 36.609 0.02 . 1 . . . . 150 ASP CB . 17163 1 472 . 1 1 151 151 ASP N N 15 124.861 0.02 . 1 . . . . 150 ASP N . 17163 1 473 . 1 1 152 152 GLY H H 1 8.266 0.02 . 1 . . . . 151 GLY HN . 17163 1 474 . 1 1 152 152 GLY CA C 13 42.877 0.02 . 1 . . . . 151 GLY CA . 17163 1 475 . 1 1 152 152 GLY N N 15 102.105 0.02 . 1 . . . . 151 GLY N . 17163 1 476 . 1 1 153 153 VAL H H 1 7.673 0.02 . 1 . . . . 152 VAL HN . 17163 1 477 . 1 1 153 153 VAL CA C 13 56.939 0.02 . 1 . . . . 152 VAL CA . 17163 1 478 . 1 1 153 153 VAL CB C 13 31.471 0.02 . 1 . . . . 152 VAL CB . 17163 1 479 . 1 1 153 153 VAL N N 15 116.49 0.007 . 1 . . . . 152 VAL N . 17163 1 480 . 1 1 154 154 LEU H H 1 7.7 0.002 . 1 . . . . 153 LEU HN . 17163 1 481 . 1 1 154 154 LEU CA C 13 51.066 0.02 . 1 . . . . 153 LEU CA . 17163 1 482 . 1 1 154 154 LEU CB C 13 40.86 0.02 . 1 . . . . 153 LEU CB . 17163 1 483 . 1 1 154 154 LEU N N 15 122.917 0.005 . 1 . . . . 153 LEU N . 17163 1 484 . 1 1 155 155 LYS H H 1 8.978 0.02 . 1 . . . . 154 LYS HN . 17163 1 485 . 1 1 155 155 LYS CA C 13 49.937 0.02 . 1 . . . . 154 LYS CA . 17163 1 486 . 1 1 155 155 LYS CB C 13 31.364 0.02 . 1 . . . . 154 LYS CB . 17163 1 487 . 1 1 155 155 LYS N N 15 127.06 0.006 . 1 . . . . 154 LYS N . 17163 1 488 . 1 1 156 156 GLY H H 1 8.401 0.02 . 1 . . . . 155 GLY HN . 17163 1 489 . 1 1 156 156 GLY CA C 13 42.794 0.02 . 1 . . . . 155 GLY CA . 17163 1 490 . 1 1 156 156 GLY N N 15 102.347 0.02 . 1 . . . . 155 GLY N . 17163 1 491 . 1 1 161 161 ALA H H 1 9.586 0.02 . 1 . . . . 160 ALA HN . 17163 1 492 . 1 1 161 161 ALA CA C 13 48.985 0.02 . 1 . . . . 160 ALA CA . 17163 1 493 . 1 1 161 161 ALA CB C 13 19.217 0.02 . 1 . . . . 160 ALA CB . 17163 1 494 . 1 1 161 161 ALA N N 15 122.378 0.02 . 1 . . . . 160 ALA N . 17163 1 495 . 1 1 162 162 LEU H H 1 9.168 0.02 . 1 . . . . 161 LEU HN . 17163 1 496 . 1 1 162 162 LEU CA C 13 50.506 0.02 . 1 . . . . 161 LEU CA . 17163 1 497 . 1 1 162 162 LEU CB C 13 40.542 0.02 . 1 . . . . 161 LEU CB . 17163 1 498 . 1 1 162 162 LEU N N 15 124.861 0.02 . 1 . . . . 161 LEU N . 17163 1 499 . 1 1 163 163 SER H H 1 9.017 0.02 . 1 . . . . 162 SER HN . 17163 1 500 . 1 1 163 163 SER CA C 13 55.306 0.02 . 1 . . . . 162 SER CA . 17163 1 501 . 1 1 163 163 SER CB C 13 60.962 0.02 . 1 . . . . 162 SER CB . 17163 1 502 . 1 1 163 163 SER N N 15 119.488 0.02 . 1 . . . . 162 SER N . 17163 1 503 . 1 1 164 164 LEU H H 1 7.655 0.02 . 1 . . . . 163 LEU HN . 17163 1 504 . 1 1 164 164 LEU CA C 13 49.976 0.02 . 1 . . . . 163 LEU CA . 17163 1 505 . 1 1 164 164 LEU CB C 13 41.491 0.02 . 1 . . . . 163 LEU CB . 17163 1 506 . 1 1 164 164 LEU N N 15 122.29 0.02 . 1 . . . . 163 LEU N . 17163 1 507 . 1 1 165 165 GLU H H 1 8.402 0.02 . 1 . . . . 164 GLU HN . 17163 1 508 . 1 1 165 165 GLU CA C 13 55.304 0.02 . 1 . . . . 164 GLU CA . 17163 1 509 . 1 1 165 165 GLU CB C 13 26.579 0.02 . 1 . . . . 164 GLU CB . 17163 1 510 . 1 1 165 165 GLU N N 15 123.969 0.02 . 1 . . . . 164 GLU N . 17163 1 511 . 1 1 167 167 GLY H H 1 7.777 0.02 . 1 . . . . 166 GLY HN . 17163 1 512 . 1 1 167 167 GLY CA C 13 41.643 0.02 . 1 . . . . 166 GLY CA . 17163 1 513 . 1 1 167 167 GLY N N 15 108.314 0.02 . 1 . . . . 166 GLY N . 17163 1 514 . 1 1 168 168 GLY H H 1 7.971 0.02 . 1 . . . . 167 GLY HN . 17163 1 515 . 1 1 168 168 GLY CA C 13 41.184 0.02 . 1 . . . . 167 GLY CA . 17163 1 516 . 1 1 168 168 GLY N N 15 107.258 0.02 . 1 . . . . 167 GLY N . 17163 1 517 . 1 1 169 169 HIS H H 1 8.432 0.02 . 1 . . . . 168 HIS HN . 17163 1 518 . 1 1 169 169 HIS CA C 13 53.43 0.02 . 1 . . . . 168 HIS CA . 17163 1 519 . 1 1 169 169 HIS CB C 13 32.201 0.02 . 1 . . . . 168 HIS CB . 17163 1 520 . 1 1 169 169 HIS N N 15 115.345 0.02 . 1 . . . . 168 HIS N . 17163 1 521 . 1 1 170 170 TYR H H 1 9.144 0.02 . 1 . . . . 169 TYR HN . 17163 1 522 . 1 1 170 170 TYR CA C 13 52.49 0.02 . 1 . . . . 169 TYR CA . 17163 1 523 . 1 1 170 170 TYR CB C 13 39 0.02 . 1 . . . . 169 TYR CB . 17163 1 524 . 1 1 170 170 TYR N N 15 126.347 0.02 . 1 . . . . 169 TYR N . 17163 1 525 . 1 1 171 171 ARG H H 1 9.664 0.02 . 1 . . . . 170 ARG HN . 17163 1 526 . 1 1 171 171 ARG CA C 13 53.982 0.02 . 1 . . . . 170 ARG CA . 17163 1 527 . 1 1 171 171 ARG CB C 13 29.167 0.02 . 1 . . . . 170 ARG CB . 17163 1 528 . 1 1 171 171 ARG N N 15 127.392 0.02 . 1 . . . . 170 ARG N . 17163 1 529 . 1 1 172 172 CYS H H 1 8.55 0.02 . 1 . . . . 171 CYS HN . 17163 1 530 . 1 1 172 172 CYS CA C 13 54.527 0.02 . 1 . . . . 171 CYS CA . 17163 1 531 . 1 1 172 172 CYS CB C 13 30.197 0.02 . 1 . . . . 171 CYS CB . 17163 1 532 . 1 1 172 172 CYS N N 15 118.914 0.02 . 1 . . . . 171 CYS N . 17163 1 533 . 1 1 173 173 ASP H H 1 8.383 0.02 . 1 . . . . 172 ASP HN . 17163 1 534 . 1 1 173 173 ASP CA C 13 51.695 0.02 . 1 . . . . 172 ASP CA . 17163 1 535 . 1 1 173 173 ASP CB C 13 39.754 0.02 . 1 . . . . 172 ASP CB . 17163 1 536 . 1 1 173 173 ASP N N 15 129.275 0.011 . 1 . . . . 172 ASP N . 17163 1 537 . 1 1 174 174 PHE H H 1 9.318 0.02 . 1 . . . . 173 PHE HN . 17163 1 538 . 1 1 174 174 PHE CA C 13 53.659 0.02 . 1 . . . . 173 PHE CA . 17163 1 539 . 1 1 174 174 PHE CB C 13 38.079 0.02 . 1 . . . . 173 PHE CB . 17163 1 540 . 1 1 174 174 PHE N N 15 129.013 0.011 . 1 . . . . 173 PHE N . 17163 1 541 . 1 1 175 175 LYS H H 1 8.343 0.02 . 1 . . . . 174 LYS HN . 17163 1 542 . 1 1 175 175 LYS CA C 13 53.738 0.02 . 1 . . . . 174 LYS CA . 17163 1 543 . 1 1 175 175 LYS CB C 13 32.279 0.02 . 1 . . . . 174 LYS CB . 17163 1 544 . 1 1 175 175 LYS N N 15 121.515 0.01 . 1 . . . . 174 LYS N . 17163 1 545 . 1 1 176 176 THR H H 1 9.193 0.02 . 1 . . . . 175 THR HN . 17163 1 546 . 1 1 176 176 THR CA C 13 58.794 0.02 . 1 . . . . 175 THR CA . 17163 1 547 . 1 1 176 176 THR CB C 13 67.363 0.02 . 1 . . . . 175 THR CB . 17163 1 548 . 1 1 176 176 THR N N 15 121.158 0.02 . 1 . . . . 175 THR N . 17163 1 549 . 1 1 177 177 THR H H 1 9.039 0.02 . 1 . . . . 176 THR HN . 17163 1 550 . 1 1 177 177 THR CA C 13 59.889 0.02 . 1 . . . . 176 THR CA . 17163 1 551 . 1 1 177 177 THR CB C 13 67.548 0.02 . 1 . . . . 176 THR CB . 17163 1 552 . 1 1 177 177 THR N N 15 123.511 0.02 . 1 . . . . 176 THR N . 17163 1 553 . 1 1 178 178 TYR H H 1 9.674 0.001 . 1 . . . . 177 TYR HN . 17163 1 554 . 1 1 178 178 TYR CA C 13 54.336 0.02 . 1 . . . . 177 TYR CA . 17163 1 555 . 1 1 178 178 TYR CB C 13 38.096 0.02 . 1 . . . . 177 TYR CB . 17163 1 556 . 1 1 178 178 TYR N N 15 128.969 0.02 . 1 . . . . 177 TYR N . 17163 1 557 . 1 1 179 179 LYS H H 1 9.46 0.002 . 1 . . . . 178 LYS HN . 17163 1 558 . 1 1 179 179 LYS CA C 13 53.034 0.02 . 1 . . . . 178 LYS CA . 17163 1 559 . 1 1 179 179 LYS CB C 13 32.217 0.02 . 1 . . . . 178 LYS CB . 17163 1 560 . 1 1 179 179 LYS N N 15 120.536 0.02 . 1 . . . . 178 LYS N . 17163 1 561 . 1 1 180 180 ALA H H 1 8.799 0.02 . 1 . . . . 179 ALA HN . 17163 1 562 . 1 1 180 180 ALA CA C 13 49.887 0.02 . 1 . . . . 179 ALA CA . 17163 1 563 . 1 1 180 180 ALA CB C 13 16.911 0.02 . 1 . . . . 179 ALA CB . 17163 1 564 . 1 1 180 180 ALA N N 15 129.648 0.02 . 1 . . . . 179 ALA N . 17163 1 565 . 1 1 181 181 LYS H H 1 8.25 0.001 . 1 . . . . 180 LYS HN . 17163 1 566 . 1 1 181 181 LYS CA C 13 54.52 0.02 . 1 . . . . 180 LYS CA . 17163 1 567 . 1 1 181 181 LYS CB C 13 29.239 0.02 . 1 . . . . 180 LYS CB . 17163 1 568 . 1 1 181 181 LYS N N 15 120.06 0.02 . 1 . . . . 180 LYS N . 17163 1 569 . 1 1 182 182 LYS H H 1 7.508 0.001 . 1 . . . . 181 LYS HN . 17163 1 570 . 1 1 182 182 LYS CA C 13 50.964 0.02 . 1 . . . . 181 LYS CA . 17163 1 571 . 1 1 182 182 LYS CB C 13 31.819 0.02 . 1 . . . . 181 LYS CB . 17163 1 572 . 1 1 182 182 LYS N N 15 115.516 0.004 . 1 . . . . 181 LYS N . 17163 1 573 . 1 1 183 183 VAL H H 1 8.097 0.02 . 1 . . . . 182 VAL HN . 17163 1 574 . 1 1 183 183 VAL CA C 13 61.692 0.02 . 1 . . . . 182 VAL CA . 17163 1 575 . 1 1 183 183 VAL CB C 13 28.204 0.02 . 1 . . . . 182 VAL CB . 17163 1 576 . 1 1 183 183 VAL N N 15 119.432 0.02 . 1 . . . . 182 VAL N . 17163 1 577 . 1 1 184 184 VAL H H 1 7.556 0.002 . 1 . . . . 183 VAL HN . 17163 1 578 . 1 1 184 184 VAL CA C 13 56.076 0.02 . 1 . . . . 183 VAL CA . 17163 1 579 . 1 1 184 184 VAL CB C 13 31.815 0.02 . 1 . . . . 183 VAL CB . 17163 1 580 . 1 1 184 184 VAL N N 15 122.626 0.01 . 1 . . . . 183 VAL N . 17163 1 581 . 1 1 185 185 GLN H H 1 8.278 0.001 . 1 . . . . 184 GLN HN . 17163 1 582 . 1 1 185 185 GLN CA C 13 53.516 0.02 . 1 . . . . 184 GLN CA . 17163 1 583 . 1 1 185 185 GLN CB C 13 25.849 0.02 . 1 . . . . 184 GLN CB . 17163 1 584 . 1 1 185 185 GLN N N 15 123.076 0.02 . 1 . . . . 184 GLN N . 17163 1 585 . 1 1 186 186 LEU H H 1 8.204 0.001 . 1 . . . . 185 LEU HN . 17163 1 586 . 1 1 186 186 LEU CA C 13 48.994 0.02 . 1 . . . . 185 LEU CA . 17163 1 587 . 1 1 186 186 LEU CB C 13 38.406 0.02 . 1 . . . . 185 LEU CB . 17163 1 588 . 1 1 186 186 LEU N N 15 123.374 0.02 . 1 . . . . 185 LEU N . 17163 1 589 . 1 1 187 187 PRO CA C 13 58.859 0.02 . 1 . . . . 186 PRO CA . 17163 1 590 . 1 1 187 187 PRO CB C 13 29.763 0.02 . 1 . . . . 186 PRO CB . 17163 1 591 . 1 1 188 188 ASP H H 1 7.903 0.02 . 1 . . . . 187 ASP HN . 17163 1 592 . 1 1 188 188 ASP CA C 13 50.032 0.02 . 1 . . . . 187 ASP CA . 17163 1 593 . 1 1 188 188 ASP CB C 13 39.411 0.02 . 1 . . . . 187 ASP CB . 17163 1 594 . 1 1 188 188 ASP N N 15 117.79 0.003 . 1 . . . . 187 ASP N . 17163 1 595 . 1 1 189 189 TYR H H 1 8.505 0.02 . 1 . . . . 188 TYR HN . 17163 1 596 . 1 1 189 189 TYR CA C 13 55.303 0.02 . 1 . . . . 188 TYR CA . 17163 1 597 . 1 1 189 189 TYR CB C 13 35.476 0.02 . 1 . . . . 188 TYR CB . 17163 1 598 . 1 1 189 189 TYR N N 15 121.535 0.02 . 1 . . . . 188 TYR N . 17163 1 599 . 1 1 190 190 HIS H H 1 8.604 0.02 . 1 . . . . 189 HIS HN . 17163 1 600 . 1 1 190 190 HIS CA C 13 53.184 0.02 . 1 . . . . 189 HIS CA . 17163 1 601 . 1 1 190 190 HIS CB C 13 25.153 0.02 . 1 . . . . 189 HIS CB . 17163 1 602 . 1 1 190 190 HIS N N 15 120 0.02 . 1 . . . . 189 HIS N . 17163 1 603 . 1 1 191 191 PHE H H 1 8.32 0.02 . 1 . . . . 190 PHE HN . 17163 1 604 . 1 1 191 191 PHE CA C 13 53.062 0.02 . 1 . . . . 190 PHE CA . 17163 1 605 . 1 1 191 191 PHE CB C 13 39.625 0.02 . 1 . . . . 190 PHE CB . 17163 1 606 . 1 1 191 191 PHE N N 15 115.345 0.02 . 1 . . . . 190 PHE N . 17163 1 607 . 1 1 197 197 GLU H H 1 9.297 0.001 . 1 . . . . 196 GLU HN . 17163 1 608 . 1 1 197 197 GLU CA C 13 52.933 0.02 . 1 . . . . 196 GLU CA . 17163 1 609 . 1 1 197 197 GLU CB C 13 32.063 0.02 . 1 . . . . 196 GLU CB . 17163 1 610 . 1 1 197 197 GLU N N 15 127.274 0.006 . 1 . . . . 196 GLU N . 17163 1 611 . 1 1 198 198 ILE H H 1 9.579 0.02 . 1 . . . . 197 ILE HN . 17163 1 612 . 1 1 198 198 ILE CA C 13 60.315 0.02 . 1 . . . . 197 ILE CA . 17163 1 613 . 1 1 198 198 ILE CB C 13 34.551 0.02 . 1 . . . . 197 ILE CB . 17163 1 614 . 1 1 198 198 ILE N N 15 126.883 0.002 . 1 . . . . 197 ILE N . 17163 1 615 . 1 1 199 199 LYS H H 1 8.707 0.002 . 1 . . . . 198 LYS HN . 17163 1 616 . 1 1 199 199 LYS CA C 13 54.173 0.02 . 1 . . . . 198 LYS CA . 17163 1 617 . 1 1 199 199 LYS CB C 13 29.788 0.02 . 1 . . . . 198 LYS CB . 17163 1 618 . 1 1 199 199 LYS N N 15 131.359 0.02 . 1 . . . . 198 LYS N . 17163 1 619 . 1 1 200 200 SER H H 1 7.754 0.02 . 1 . . . . 199 SER HN . 17163 1 620 . 1 1 200 200 SER CA C 13 54.773 0.02 . 1 . . . . 199 SER CA . 17163 1 621 . 1 1 200 200 SER CB C 13 62.144 0.02 . 1 . . . . 199 SER CB . 17163 1 622 . 1 1 200 200 SER N N 15 110.088 0.02 . 1 . . . . 199 SER N . 17163 1 623 . 1 1 201 201 HIS H H 1 8.036 0.02 . 1 . . . . 200 HIS HN . 17163 1 624 . 1 1 201 201 HIS CA C 13 51.47 0.02 . 1 . . . . 200 HIS CA . 17163 1 625 . 1 1 201 201 HIS CB C 13 28.541 0.02 . 1 . . . . 200 HIS CB . 17163 1 626 . 1 1 201 201 HIS N N 15 115.547 0.02 . 1 . . . . 200 HIS N . 17163 1 627 . 1 1 202 202 ASP H H 1 8.208 0.001 . 1 . . . . 201 ASP HN . 17163 1 628 . 1 1 202 202 ASP CA C 13 49.237 0.02 . 1 . . . . 201 ASP CA . 17163 1 629 . 1 1 202 202 ASP CB C 13 37.922 0.02 . 1 . . . . 201 ASP CB . 17163 1 630 . 1 1 202 202 ASP N N 15 119.621 0.02 . 1 . . . . 201 ASP N . 17163 1 631 . 1 1 204 204 ASP H H 1 7.846 0.02 . 1 . . . . 203 ASP HN . 17163 1 632 . 1 1 204 204 ASP CA C 13 50.046 0.02 . 1 . . . . 203 ASP CA . 17163 1 633 . 1 1 204 204 ASP CB C 13 37.656 0.02 . 1 . . . . 203 ASP CB . 17163 1 634 . 1 1 204 204 ASP N N 15 113.582 0.004 . 1 . . . . 203 ASP N . 17163 1 635 . 1 1 205 205 TYR H H 1 7.979 0.02 . 1 . . . . 204 TYR HN . 17163 1 636 . 1 1 205 205 TYR CA C 13 58.858 0.02 . 1 . . . . 204 TYR CA . 17163 1 637 . 1 1 205 205 TYR CB C 13 29.878 0.02 . 1 . . . . 204 TYR CB . 17163 1 638 . 1 1 205 205 TYR N N 15 115.783 0.02 . 1 . . . . 204 TYR N . 17163 1 639 . 1 1 206 206 SER H H 1 8.49 0.02 . 1 . . . . 205 SER HN . 17163 1 640 . 1 1 206 206 SER CA C 13 60.088 0.02 . 1 . . . . 205 SER CA . 17163 1 641 . 1 1 206 206 SER CB C 13 60.383 0.02 . 1 . . . . 205 SER CB . 17163 1 642 . 1 1 206 206 SER N N 15 116.582 0.02 . 1 . . . . 205 SER N . 17163 1 643 . 1 1 207 207 ASN H H 1 8.82 0.001 . 1 . . . . 206 ASN HN . 17163 1 644 . 1 1 207 207 ASN CA C 13 50.256 0.02 . 1 . . . . 206 ASN CA . 17163 1 645 . 1 1 207 207 ASN CB C 13 38.888 0.02 . 1 . . . . 206 ASN CB . 17163 1 646 . 1 1 207 207 ASN N N 15 119.966 0.003 . 1 . . . . 206 ASN N . 17163 1 647 . 1 1 208 208 VAL H H 1 8.257 0.002 . 1 . . . . 207 VAL HN . 17163 1 648 . 1 1 208 208 VAL CA C 13 58.854 0.02 . 1 . . . . 207 VAL CA . 17163 1 649 . 1 1 208 208 VAL CB C 13 35.093 0.02 . 1 . . . . 207 VAL CB . 17163 1 650 . 1 1 208 208 VAL N N 15 122.823 0.02 . 1 . . . . 207 VAL N . 17163 1 651 . 1 1 209 209 ASN H H 1 8.589 0.02 . 1 . . . . 208 ASN HN . 17163 1 652 . 1 1 209 209 ASN CA C 13 50.123 0.02 . 1 . . . . 208 ASN CA . 17163 1 653 . 1 1 209 209 ASN CB C 13 39.663 0.02 . 1 . . . . 208 ASN CB . 17163 1 654 . 1 1 209 209 ASN N N 15 126.182 0.002 . 1 . . . . 208 ASN N . 17163 1 655 . 1 1 210 210 LEU H H 1 9.209 0.02 . 1 . . . . 209 LEU HN . 17163 1 656 . 1 1 210 210 LEU CA C 13 51.062 0.02 . 1 . . . . 209 LEU CA . 17163 1 657 . 1 1 210 210 LEU CB C 13 45.804 0.02 . 1 . . . . 209 LEU CB . 17163 1 658 . 1 1 210 210 LEU N N 15 130.226 0.02 . 1 . . . . 209 LEU N . 17163 1 659 . 1 1 211 211 HIS H H 1 9.112 0.02 . 1 . . . . 210 HIS HN . 17163 1 660 . 1 1 211 211 HIS CA C 13 52.164 0.02 . 1 . . . . 210 HIS CA . 17163 1 661 . 1 1 211 211 HIS CB C 13 33.015 0.02 . 1 . . . . 210 HIS CB . 17163 1 662 . 1 1 211 211 HIS N N 15 124.227 0.02 . 1 . . . . 210 HIS N . 17163 1 663 . 1 1 216 216 ALA H H 1 8.644 0.02 . 1 . . . . 215 ALA HN . 17163 1 664 . 1 1 216 216 ALA CA C 13 47.198 0.02 . 1 . . . . 215 ALA CA . 17163 1 665 . 1 1 216 216 ALA CB C 13 17.094 0.02 . 1 . . . . 215 ALA CB . 17163 1 666 . 1 1 216 216 ALA N N 15 127.352 0.005 . 1 . . . . 215 ALA N . 17163 1 667 . 1 1 217 217 HIS H H 1 9.108 0.02 . 1 . . . . 216 HIS HN . 17163 1 668 . 1 1 217 217 HIS CA C 13 52.312 0.02 . 1 . . . . 216 HIS CA . 17163 1 669 . 1 1 217 217 HIS CB C 13 29.588 0.02 . 1 . . . . 216 HIS CB . 17163 1 670 . 1 1 217 217 HIS N N 15 113.768 0.02 . 1 . . . . 216 HIS N . 17163 1 671 . 1 1 218 218 SER H H 1 9.001 0.02 . 1 . . . . 217 SER HN . 17163 1 672 . 1 1 218 218 SER CA C 13 55.615 0.02 . 1 . . . . 217 SER CA . 17163 1 673 . 1 1 218 218 SER CB C 13 61.499 0.02 . 1 . . . . 217 SER CB . 17163 1 674 . 1 1 218 218 SER N N 15 115.829 0.004 . 1 . . . . 217 SER N . 17163 1 675 . 1 1 219 219 GLU H H 1 8.941 0.001 . 1 . . . . 218 GLU HN . 17163 1 676 . 1 1 219 219 GLU CA C 13 53.682 0.02 . 1 . . . . 218 GLU CA . 17163 1 677 . 1 1 219 219 GLU CB C 13 28.261 0.02 . 1 . . . . 218 GLU CB . 17163 1 678 . 1 1 219 219 GLU N N 15 122.184 0.02 . 1 . . . . 218 GLU N . 17163 1 679 . 1 1 220 220 LEU H H 1 8.278 0.02 . 1 . . . . 219 LEU HN . 17163 1 680 . 1 1 220 220 LEU CA C 13 50.273 0.02 . 1 . . . . 219 LEU CA . 17163 1 681 . 1 1 220 220 LEU CB C 13 38.617 0.02 . 1 . . . . 219 LEU CB . 17163 1 682 . 1 1 220 220 LEU N N 15 125.137 0.005 . 1 . . . . 219 LEU N . 17163 1 stop_ save_