data_17770 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17770 _Entry.Title ; Sequence specific backbone resonance assignment of Vitamin D receptor ligand binding domain (VDRLBD) complexed with 1,25(OH)2 D3 and LXXLL motif (DRIP205) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-07-07 _Entry.Accession_date 2011-07-07 _Entry.Last_release_date 2012-01-05 _Entry.Original_release_date 2012-01-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _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 Kiran Singarapu . K. . 17770 2 Jinge Zhu . . . 17770 3 William Westler . M. . 17770 4 Hector Deluca . F. . 17770 5 John Markley . . . 17770 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17770 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 717 17770 '15N chemical shifts' 235 17770 '1H chemical shifts' 235 17770 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-01-05 2011-07-07 original author . 17770 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17770 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22112050 _Citation.Full_citation . _Citation.Title 'Ligand-specific structural changes in the vitamin d receptor in solution' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 50 _Citation.Journal_issue 51 _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 11025 _Citation.Page_last 11033 _Citation.Year 2011 _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 Kiran Singarapu . K. . 17770 1 2 Jinge Zhu . . . 17770 1 3 Marco Tonelli . . . 17770 1 4 Hongyu Rao . . . 17770 1 5 Fariba Assadi-Porter . M. . 17770 1 6 William Westler . M. . 17770 1 7 Hector DeLuca . F. . 17770 1 8 John Markley . L. . 17770 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17770 _Assembly.ID 1 _Assembly.Name VDRLBD _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 VDRLBD 1 $VDRLBD A . yes native no no . . . 17770 1 2 3EV 2 $3EV B . no native no no . . . 17770 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_VDRLBD _Entity.Sf_category entity _Entity.Sf_framecode VDRLBD _Entity.Entry_ID 17770 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name VDRLBD _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 ; MLKDSLRPKLSEEQQHIIAI LLDAHHKTYDPTYADFRDFR PPVRVDGSTGSVTLDLSPLS MLPHLADLVSYSIQKVIGFA KMIPGFRDLTSDDQIVLLKS SAIEVIMLRSNQSFTMDDMS WDCGSQDYKYDVTDVSKAGH TLELIEPLIKFQVGLKKLNL HEEEHVLLMAICIVSPDRPG VQDAKLVEAIQDRLSNTLQT YIRCRHPPPGSHQLYAKMIQ KLADLRSLNEEHSKQYRSLS FQPENSMKLTPLVLEVFGNE IS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 262 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 PDB 1RJK . "Crystal Structure Of The Rat Vitamin D Receptor Ligand Binding Domain Complexed With 2md And A Synthetic Peptide Containing The" . . . . . 99.62 292 99.62 100.00 0.00e+00 . . . . 17770 1 2 no PDB 1RK3 . "Crystal Structure Of The Rat Vitamin D Receptor Ligand Binding Domain Complexed With 1,25-Dihydroxyvitamin D3 And A Synthetic P" . . . . . 99.62 292 99.62 100.00 0.00e+00 . . . . 17770 1 3 no PDB 1RKG . "Crystal Structure Of The Rat Vitamin D Receptor Ligand Binding Domain Complexed With 2mbisp And A Synthetic Peptide Containing " . . . . . 99.62 292 99.62 100.00 0.00e+00 . . . . 17770 1 4 no PDB 1RKH . "Crystal Structure Of The Rat Vitamin D Receptor Ligand Binding Domain Complexed With 2am20r And A Synthetic Peptide Containing " . . . . . 99.62 292 99.62 100.00 0.00e+00 . . . . 17770 1 5 no PDB 2O4J . "Crystal Structure Of Rat Vitamin D Receptor Ligand Binding Domain Complexed With Vitiii 17-20z And The Nr2 Box Of Drip 205" . . . . . 99.62 292 99.62 100.00 0.00e+00 . . . . 17770 1 6 no PDB 2O4R . "Crystal Structure Of Rat Vitamin D Receptor Ligand Binding Domain Complexed With Vitiii 17-20e And The Nr2 Box Of Drip 205" . . . . . 99.62 292 99.62 100.00 0.00e+00 . . . . 17770 1 7 no PDB 2ZFX . "Crystal Structure Of The Rat Vitamin D Receptor Ligand Binding Domain Complexed With Yr301 And A Synthetic Peptide Containing T" . . . . . 100.00 265 99.62 100.00 0.00e+00 . . . . 17770 1 8 no PDB 2ZL9 . "2-Substituted-16-Ene-22-Thia-1alpha,25-Dihydroxy-26,27- Dimethyl-19-Norvitamin D3 Analogs: Synthesis, Biological Evaluation And" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 9 no PDB 2ZLA . "2-Substituted-16-Ene-22-Thia-1alpha,25-Dihydroxy-26,27- Dimethyl-19-Norvitamin D3 Analogs: Synthesis, Biological Evaluation And" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 10 no PDB 2ZLC . "2-Substituted-16-Ene-22-Thia-1alpha,25-Dihydroxy-26,27- Dimethyl-19-Norvitamin D3 Analogs: Synthesis, Biological Evaluation And" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 11 no PDB 2ZMH . "Crystal Structure Of Rat Vitamin D Receptor Bound To Adamantyl Vitamin D Analogs: Structural Basis For Vitamin D Receptor Antag" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 12 no PDB 2ZMI . "Crystal Structure Of Rat Vitamin D Receptor Bound To Adamantyl Vitamin D Analogs: Structural Basis For Vitamin D Receptor Antag" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 13 no PDB 2ZMJ . "Crystal Structure Of Rat Vitamin D Receptor Bound To Adamantyl Vitamin D Analogs: Structural Basis For Vitamin D Receptor Antag" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 14 no PDB 2ZXM . "A New Class Of Vitamin D Receptor Ligands That Induce Structural Rearrangement Of The Ligand-Binding Pocket" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 15 no PDB 2ZXN . "A New Class Of Vitamin D Receptor Ligands That Induce Structural Rearrangement Of The Ligand-Binding Pocket" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 16 no PDB 3A2H . "Crystal Structure Of The Rat Vitamin D Receptor Ligand Binding Domain Complexed With Tei-9647 And A Synthetic Peptide Containin" . . . . . 100.00 265 99.62 100.00 0.00e+00 . . . . 17770 1 17 no PDB 3AFR . "Crystal Structure Of Vdr-Lbd22S-Butyl-1a,24r-Dihydroxyvitamin D3 Complex" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 18 no PDB 3AUN . "Crystal Structure Of The Rat Vitamin D Receptor Ligand Binding Domain Complexed With Yr335 And A Synthetic Peptide Containing T" . . . . . 100.00 265 99.62 100.00 0.00e+00 . . . . 17770 1 19 no PDB 3VJS . "Vitamin D Receptor Complex With A Carborane Compound" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 20 no PDB 3VJT . "Vitamin D Receptor Complex With A Carborane Compound" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 21 no PDB 3VRT . "Vdr Ligand Binding Domain In Complex With 2-Mehylidene-19,25,26,27- Tetranor-1alpha,24-Dihydroxyvitamind3" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 22 no PDB 3VRU . "Vdr Ligand Binding Domain In Complex With 2-Methylidene-19,24-Dinor- 1alpha,25-Dihydroxy Vitamind3" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 23 no PDB 3VRV . "Vdr Ligand Binding Domain In Complex With 2-Methylidene-26,27- Dimethyl-19,24-Dinor-1alpha,25-Dihydroxyvitamin D3" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 24 no PDB 3VRW . "Vdr Ligand Binding Domain In Complex With 22s-Butyl-2-Methylidene-26, 27-Dimethyl-19,24-Dinor-1alpha,25-Dihydroxyvitamin D3" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 25 no PDB 3VT3 . "Crystal Structures Of Rat Vdr-lbd With R270l Mutation" . . . . . 99.62 271 99.23 99.62 0.00e+00 . . . . 17770 1 26 no PDB 3VT4 . "Crystal Structures Of Rat Vdr-lbd With R270l Mutation" . . . . . 99.62 271 99.23 99.62 0.00e+00 . . . . 17770 1 27 no PDB 3VT5 . "Crystal Structures Of Rat Vdr-lbd With R270l Mutation" . . . . . 99.62 271 99.23 99.62 0.00e+00 . . . . 17770 1 28 no PDB 3VT6 . "Crystal Structure Of Rat Vdr-lbd With 2-substituted-16-ene-22-thia- 1alpha,25-dihydroxy-26,27-dimethyl-19-norvitamin D3" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 29 no PDB 3VT7 . "Crystal Structures Of Rat Vdr-lbd With W282r Mutation" . . . . . 99.62 271 99.23 99.62 0.00e+00 . . . . 17770 1 30 no PDB 3VT8 . "Crystal Structures Of Rat Vdr-lbd With W282r Mutation" . . . . . 99.62 271 99.23 99.62 0.00e+00 . . . . 17770 1 31 no PDB 3VT9 . "Crystal Structures Of Rat Vdr-lbd With W282r Mutation" . . . . . 99.62 271 99.23 99.62 0.00e+00 . . . . 17770 1 32 no PDB 3VTB . "Crystal Structure Of Rat Vitamin D Receptor Bound To A Partial Agonist 25-adamantyl-23-yne-19-norvitammin D Adtk1" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 33 no PDB 3VTC . "Crystal Structure Of Rat Vitamin D Receptor Bound To A Partial Agonist 26-adamantyl-23-yne-19-norvitammin D Adtk3" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 34 no PDB 3VTD . "Crystal Structure Of Rat Vitamin D Receptor Bound To A Partial Agonist 26-adamantyl-23-yne-19-norvitammin D Adtk4" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 35 no PDB 3W0G . "Crystal Structure Of Rat Vdr Ligand Binding Domain In Complex With Novel Nonsecosteroidal Ligands" . . . . . 96.56 253 99.60 100.00 0.00e+00 . . . . 17770 1 36 no PDB 3W0H . "Crystal Structure Of Rat Vdr Ligand Binding Domain In Complex With Novel Nonsecosteroidal Ligands" . . . . . 97.71 258 99.61 100.00 0.00e+00 . . . . 17770 1 37 no PDB 3W0I . "Crystal Structure Of Rat Vdr Ligand Binding Domain In Complex With Novel Nonsecosteroidal Ligands" . . . . . 96.56 253 99.60 100.00 0.00e+00 . . . . 17770 1 38 no PDB 3W0J . "Crystal Structure Of Rat Vdr Ligand Binding Domain In Complex With Novel Nonsecosteroidal Ligands" . . . . . 96.56 253 99.60 100.00 0.00e+00 . . . . 17770 1 39 no PDB 3W5P . "Crystal Structure Of Complexes Of Vitamin D Receptor Ligand Binding Domain With Lithocholic Acid Derivatives" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 40 no PDB 3W5Q . "Crystal Structure Of Complexes Of Vitamin D Receptor Ligand Binding Domain With Lithocholic Acid Derivatives" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 41 no PDB 3W5R . "Crystal Structure Of Complexes Of Vitamin D Receptor Ligand Binding Domain With Lithocholic Acid Derivatives" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 42 no PDB 3W5T . "Crystal Structure Of Complexes Of Vitamin D Receptor Ligand Binding Domain With Lithocholic Acid Derivatives" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 43 no PDB 3WT5 . "A Mixed Population Of Antagonist And Agonist Binding Conformers In A Single Crystal Explains Partial Agonism Against Vitamin D " . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 44 no PDB 3WT6 . "A Mixed Population Of Antagonist And Agonist Binding Conformers In A Single Crystal Explains Partial Agonism Against Vitamin D " . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 45 no PDB 3WT7 . "Crystal Structure Of Vdr-lbd Complexed With 22r-butyl-2-methylidene- 26,27-dimethyl-19,24-dinor-1 ,25-dihydroxyvitamin D3" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 1 46 no PDB 3WTQ . "Crystal Structure Of Vdr-lbd Complexed With 22s-butyl-2-methylidene- 19-nor-1a,25-dihydroxyvitamin D3" . . . . . 99.62 271 99.62 100.00 0.00e+00 . . . . 17770 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 1 115 MET . 17770 1 2 116 LEU . 17770 1 3 117 LYS . 17770 1 4 118 ASP . 17770 1 5 119 SER . 17770 1 6 120 LEU . 17770 1 7 121 ARG . 17770 1 8 122 PRO . 17770 1 9 123 LYS . 17770 1 10 124 LEU . 17770 1 11 125 SER . 17770 1 12 126 GLU . 17770 1 13 127 GLU . 17770 1 14 128 GLN . 17770 1 15 129 GLN . 17770 1 16 130 HIS . 17770 1 17 131 ILE . 17770 1 18 132 ILE . 17770 1 19 133 ALA . 17770 1 20 134 ILE . 17770 1 21 135 LEU . 17770 1 22 136 LEU . 17770 1 23 137 ASP . 17770 1 24 138 ALA . 17770 1 25 139 HIS . 17770 1 26 140 HIS . 17770 1 27 141 LYS . 17770 1 28 142 THR . 17770 1 29 143 TYR . 17770 1 30 144 ASP . 17770 1 31 145 PRO . 17770 1 32 146 THR . 17770 1 33 147 TYR . 17770 1 34 148 ALA . 17770 1 35 149 ASP . 17770 1 36 150 PHE . 17770 1 37 151 ARG . 17770 1 38 152 ASP . 17770 1 39 153 PHE . 17770 1 40 154 ARG . 17770 1 41 155 PRO . 17770 1 42 156 PRO . 17770 1 43 157 VAL . 17770 1 44 158 ARG . 17770 1 45 159 VAL . 17770 1 46 160 ASP . 17770 1 47 161 GLY . 17770 1 48 162 SER . 17770 1 49 163 THR . 17770 1 50 164 GLY . 17770 1 51 212 SER . 17770 1 52 213 VAL . 17770 1 53 214 THR . 17770 1 54 215 LEU . 17770 1 55 216 ASP . 17770 1 56 217 LEU . 17770 1 57 218 SER . 17770 1 58 219 PRO . 17770 1 59 220 LEU . 17770 1 60 221 SER . 17770 1 61 222 MET . 17770 1 62 223 LEU . 17770 1 63 224 PRO . 17770 1 64 225 HIS . 17770 1 65 226 LEU . 17770 1 66 227 ALA . 17770 1 67 228 ASP . 17770 1 68 229 LEU . 17770 1 69 230 VAL . 17770 1 70 231 SER . 17770 1 71 232 TYR . 17770 1 72 233 SER . 17770 1 73 234 ILE . 17770 1 74 235 GLN . 17770 1 75 236 LYS . 17770 1 76 237 VAL . 17770 1 77 238 ILE . 17770 1 78 239 GLY . 17770 1 79 240 PHE . 17770 1 80 241 ALA . 17770 1 81 242 LYS . 17770 1 82 243 MET . 17770 1 83 244 ILE . 17770 1 84 245 PRO . 17770 1 85 246 GLY . 17770 1 86 247 PHE . 17770 1 87 248 ARG . 17770 1 88 249 ASP . 17770 1 89 250 LEU . 17770 1 90 251 THR . 17770 1 91 252 SER . 17770 1 92 253 ASP . 17770 1 93 254 ASP . 17770 1 94 255 GLN . 17770 1 95 256 ILE . 17770 1 96 257 VAL . 17770 1 97 258 LEU . 17770 1 98 259 LEU . 17770 1 99 260 LYS . 17770 1 100 261 SER . 17770 1 101 262 SER . 17770 1 102 263 ALA . 17770 1 103 264 ILE . 17770 1 104 265 GLU . 17770 1 105 266 VAL . 17770 1 106 267 ILE . 17770 1 107 268 MET . 17770 1 108 269 LEU . 17770 1 109 270 ARG . 17770 1 110 271 SER . 17770 1 111 272 ASN . 17770 1 112 273 GLN . 17770 1 113 274 SER . 17770 1 114 275 PHE . 17770 1 115 276 THR . 17770 1 116 277 MET . 17770 1 117 278 ASP . 17770 1 118 279 ASP . 17770 1 119 280 MET . 17770 1 120 281 SER . 17770 1 121 282 TRP . 17770 1 122 283 ASP . 17770 1 123 284 CYS . 17770 1 124 285 GLY . 17770 1 125 286 SER . 17770 1 126 287 GLN . 17770 1 127 288 ASP . 17770 1 128 289 TYR . 17770 1 129 290 LYS . 17770 1 130 291 TYR . 17770 1 131 292 ASP . 17770 1 132 293 VAL . 17770 1 133 294 THR . 17770 1 134 295 ASP . 17770 1 135 296 VAL . 17770 1 136 297 SER . 17770 1 137 298 LYS . 17770 1 138 299 ALA . 17770 1 139 300 GLY . 17770 1 140 301 HIS . 17770 1 141 302 THR . 17770 1 142 303 LEU . 17770 1 143 304 GLU . 17770 1 144 305 LEU . 17770 1 145 306 ILE . 17770 1 146 307 GLU . 17770 1 147 308 PRO . 17770 1 148 309 LEU . 17770 1 149 310 ILE . 17770 1 150 311 LYS . 17770 1 151 312 PHE . 17770 1 152 313 GLN . 17770 1 153 314 VAL . 17770 1 154 315 GLY . 17770 1 155 316 LEU . 17770 1 156 317 LYS . 17770 1 157 318 LYS . 17770 1 158 319 LEU . 17770 1 159 320 ASN . 17770 1 160 321 LEU . 17770 1 161 322 HIS . 17770 1 162 323 GLU . 17770 1 163 324 GLU . 17770 1 164 325 GLU . 17770 1 165 326 HIS . 17770 1 166 327 VAL . 17770 1 167 328 LEU . 17770 1 168 329 LEU . 17770 1 169 330 MET . 17770 1 170 331 ALA . 17770 1 171 332 ILE . 17770 1 172 333 CYS . 17770 1 173 334 ILE . 17770 1 174 335 VAL . 17770 1 175 336 SER . 17770 1 176 337 PRO . 17770 1 177 338 ASP . 17770 1 178 339 ARG . 17770 1 179 340 PRO . 17770 1 180 341 GLY . 17770 1 181 342 VAL . 17770 1 182 343 GLN . 17770 1 183 344 ASP . 17770 1 184 345 ALA . 17770 1 185 346 LYS . 17770 1 186 347 LEU . 17770 1 187 348 VAL . 17770 1 188 349 GLU . 17770 1 189 350 ALA . 17770 1 190 351 ILE . 17770 1 191 352 GLN . 17770 1 192 353 ASP . 17770 1 193 354 ARG . 17770 1 194 355 LEU . 17770 1 195 356 SER . 17770 1 196 357 ASN . 17770 1 197 358 THR . 17770 1 198 359 LEU . 17770 1 199 360 GLN . 17770 1 200 361 THR . 17770 1 201 362 TYR . 17770 1 202 363 ILE . 17770 1 203 364 ARG . 17770 1 204 365 CYS . 17770 1 205 366 ARG . 17770 1 206 367 HIS . 17770 1 207 368 PRO . 17770 1 208 369 PRO . 17770 1 209 370 PRO . 17770 1 210 371 GLY . 17770 1 211 372 SER . 17770 1 212 373 HIS . 17770 1 213 374 GLN . 17770 1 214 375 LEU . 17770 1 215 376 TYR . 17770 1 216 377 ALA . 17770 1 217 378 LYS . 17770 1 218 379 MET . 17770 1 219 380 ILE . 17770 1 220 381 GLN . 17770 1 221 382 LYS . 17770 1 222 383 LEU . 17770 1 223 384 ALA . 17770 1 224 385 ASP . 17770 1 225 386 LEU . 17770 1 226 387 ARG . 17770 1 227 388 SER . 17770 1 228 389 LEU . 17770 1 229 390 ASN . 17770 1 230 391 GLU . 17770 1 231 392 GLU . 17770 1 232 393 HIS . 17770 1 233 394 SER . 17770 1 234 395 LYS . 17770 1 235 396 GLN . 17770 1 236 397 TYR . 17770 1 237 398 ARG . 17770 1 238 399 SER . 17770 1 239 400 LEU . 17770 1 240 401 SER . 17770 1 241 402 PHE . 17770 1 242 403 GLN . 17770 1 243 404 PRO . 17770 1 244 405 GLU . 17770 1 245 406 ASN . 17770 1 246 407 SER . 17770 1 247 408 MET . 17770 1 248 409 LYS . 17770 1 249 410 LEU . 17770 1 250 411 THR . 17770 1 251 412 PRO . 17770 1 252 413 LEU . 17770 1 253 414 VAL . 17770 1 254 415 LEU . 17770 1 255 416 GLU . 17770 1 256 417 VAL . 17770 1 257 418 PHE . 17770 1 258 419 GLY . 17770 1 259 420 ASN . 17770 1 260 421 GLU . 17770 1 261 422 ILE . 17770 1 262 423 SER . 17770 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 . MET 1 1 17770 1 . LEU 2 2 17770 1 . LYS 3 3 17770 1 . ASP 4 4 17770 1 . SER 5 5 17770 1 . LEU 6 6 17770 1 . ARG 7 7 17770 1 . PRO 8 8 17770 1 . LYS 9 9 17770 1 . LEU 10 10 17770 1 . SER 11 11 17770 1 . GLU 12 12 17770 1 . GLU 13 13 17770 1 . GLN 14 14 17770 1 . GLN 15 15 17770 1 . HIS 16 16 17770 1 . ILE 17 17 17770 1 . ILE 18 18 17770 1 . ALA 19 19 17770 1 . ILE 20 20 17770 1 . LEU 21 21 17770 1 . LEU 22 22 17770 1 . ASP 23 23 17770 1 . ALA 24 24 17770 1 . HIS 25 25 17770 1 . HIS 26 26 17770 1 . LYS 27 27 17770 1 . THR 28 28 17770 1 . TYR 29 29 17770 1 . ASP 30 30 17770 1 . PRO 31 31 17770 1 . THR 32 32 17770 1 . TYR 33 33 17770 1 . ALA 34 34 17770 1 . ASP 35 35 17770 1 . PHE 36 36 17770 1 . ARG 37 37 17770 1 . ASP 38 38 17770 1 . PHE 39 39 17770 1 . ARG 40 40 17770 1 . PRO 41 41 17770 1 . PRO 42 42 17770 1 . VAL 43 43 17770 1 . ARG 44 44 17770 1 . VAL 45 45 17770 1 . ASP 46 46 17770 1 . GLY 47 47 17770 1 . SER 48 48 17770 1 . THR 49 49 17770 1 . GLY 50 50 17770 1 . SER 51 51 17770 1 . VAL 52 52 17770 1 . THR 53 53 17770 1 . LEU 54 54 17770 1 . ASP 55 55 17770 1 . LEU 56 56 17770 1 . SER 57 57 17770 1 . PRO 58 58 17770 1 . LEU 59 59 17770 1 . SER 60 60 17770 1 . MET 61 61 17770 1 . LEU 62 62 17770 1 . PRO 63 63 17770 1 . HIS 64 64 17770 1 . LEU 65 65 17770 1 . ALA 66 66 17770 1 . ASP 67 67 17770 1 . LEU 68 68 17770 1 . VAL 69 69 17770 1 . SER 70 70 17770 1 . TYR 71 71 17770 1 . SER 72 72 17770 1 . ILE 73 73 17770 1 . GLN 74 74 17770 1 . LYS 75 75 17770 1 . VAL 76 76 17770 1 . ILE 77 77 17770 1 . GLY 78 78 17770 1 . PHE 79 79 17770 1 . ALA 80 80 17770 1 . LYS 81 81 17770 1 . MET 82 82 17770 1 . ILE 83 83 17770 1 . PRO 84 84 17770 1 . GLY 85 85 17770 1 . PHE 86 86 17770 1 . ARG 87 87 17770 1 . ASP 88 88 17770 1 . LEU 89 89 17770 1 . THR 90 90 17770 1 . SER 91 91 17770 1 . ASP 92 92 17770 1 . ASP 93 93 17770 1 . GLN 94 94 17770 1 . ILE 95 95 17770 1 . VAL 96 96 17770 1 . LEU 97 97 17770 1 . LEU 98 98 17770 1 . LYS 99 99 17770 1 . SER 100 100 17770 1 . SER 101 101 17770 1 . ALA 102 102 17770 1 . ILE 103 103 17770 1 . GLU 104 104 17770 1 . VAL 105 105 17770 1 . ILE 106 106 17770 1 . MET 107 107 17770 1 . LEU 108 108 17770 1 . ARG 109 109 17770 1 . SER 110 110 17770 1 . ASN 111 111 17770 1 . GLN 112 112 17770 1 . SER 113 113 17770 1 . PHE 114 114 17770 1 . THR 115 115 17770 1 . MET 116 116 17770 1 . ASP 117 117 17770 1 . ASP 118 118 17770 1 . MET 119 119 17770 1 . SER 120 120 17770 1 . TRP 121 121 17770 1 . ASP 122 122 17770 1 . CYS 123 123 17770 1 . GLY 124 124 17770 1 . SER 125 125 17770 1 . GLN 126 126 17770 1 . ASP 127 127 17770 1 . TYR 128 128 17770 1 . LYS 129 129 17770 1 . TYR 130 130 17770 1 . ASP 131 131 17770 1 . VAL 132 132 17770 1 . THR 133 133 17770 1 . ASP 134 134 17770 1 . VAL 135 135 17770 1 . SER 136 136 17770 1 . LYS 137 137 17770 1 . ALA 138 138 17770 1 . GLY 139 139 17770 1 . HIS 140 140 17770 1 . THR 141 141 17770 1 . LEU 142 142 17770 1 . GLU 143 143 17770 1 . LEU 144 144 17770 1 . ILE 145 145 17770 1 . GLU 146 146 17770 1 . PRO 147 147 17770 1 . LEU 148 148 17770 1 . ILE 149 149 17770 1 . LYS 150 150 17770 1 . PHE 151 151 17770 1 . GLN 152 152 17770 1 . VAL 153 153 17770 1 . GLY 154 154 17770 1 . LEU 155 155 17770 1 . LYS 156 156 17770 1 . LYS 157 157 17770 1 . LEU 158 158 17770 1 . ASN 159 159 17770 1 . LEU 160 160 17770 1 . HIS 161 161 17770 1 . GLU 162 162 17770 1 . GLU 163 163 17770 1 . GLU 164 164 17770 1 . HIS 165 165 17770 1 . VAL 166 166 17770 1 . LEU 167 167 17770 1 . LEU 168 168 17770 1 . MET 169 169 17770 1 . ALA 170 170 17770 1 . ILE 171 171 17770 1 . CYS 172 172 17770 1 . ILE 173 173 17770 1 . VAL 174 174 17770 1 . SER 175 175 17770 1 . PRO 176 176 17770 1 . ASP 177 177 17770 1 . ARG 178 178 17770 1 . PRO 179 179 17770 1 . GLY 180 180 17770 1 . VAL 181 181 17770 1 . GLN 182 182 17770 1 . ASP 183 183 17770 1 . ALA 184 184 17770 1 . LYS 185 185 17770 1 . LEU 186 186 17770 1 . VAL 187 187 17770 1 . GLU 188 188 17770 1 . ALA 189 189 17770 1 . ILE 190 190 17770 1 . GLN 191 191 17770 1 . ASP 192 192 17770 1 . ARG 193 193 17770 1 . LEU 194 194 17770 1 . SER 195 195 17770 1 . ASN 196 196 17770 1 . THR 197 197 17770 1 . LEU 198 198 17770 1 . GLN 199 199 17770 1 . THR 200 200 17770 1 . TYR 201 201 17770 1 . ILE 202 202 17770 1 . ARG 203 203 17770 1 . CYS 204 204 17770 1 . ARG 205 205 17770 1 . HIS 206 206 17770 1 . PRO 207 207 17770 1 . PRO 208 208 17770 1 . PRO 209 209 17770 1 . GLY 210 210 17770 1 . SER 211 211 17770 1 . HIS 212 212 17770 1 . GLN 213 213 17770 1 . LEU 214 214 17770 1 . TYR 215 215 17770 1 . ALA 216 216 17770 1 . LYS 217 217 17770 1 . MET 218 218 17770 1 . ILE 219 219 17770 1 . GLN 220 220 17770 1 . LYS 221 221 17770 1 . LEU 222 222 17770 1 . ALA 223 223 17770 1 . ASP 224 224 17770 1 . LEU 225 225 17770 1 . ARG 226 226 17770 1 . SER 227 227 17770 1 . LEU 228 228 17770 1 . ASN 229 229 17770 1 . GLU 230 230 17770 1 . GLU 231 231 17770 1 . HIS 232 232 17770 1 . SER 233 233 17770 1 . LYS 234 234 17770 1 . GLN 235 235 17770 1 . TYR 236 236 17770 1 . ARG 237 237 17770 1 . SER 238 238 17770 1 . LEU 239 239 17770 1 . SER 240 240 17770 1 . PHE 241 241 17770 1 . GLN 242 242 17770 1 . PRO 243 243 17770 1 . GLU 244 244 17770 1 . ASN 245 245 17770 1 . SER 246 246 17770 1 . MET 247 247 17770 1 . LYS 248 248 17770 1 . LEU 249 249 17770 1 . THR 250 250 17770 1 . PRO 251 251 17770 1 . LEU 252 252 17770 1 . VAL 253 253 17770 1 . LEU 254 254 17770 1 . GLU 255 255 17770 1 . VAL 256 256 17770 1 . PHE 257 257 17770 1 . GLY 258 258 17770 1 . ASN 259 259 17770 1 . GLU 260 260 17770 1 . ILE 261 261 17770 1 . SER 262 262 17770 1 stop_ save_ save_3EV _Entity.Sf_category entity _Entity.Sf_framecode 3EV _Entity.Entry_ID 17770 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 3EV _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID 3EV _Entity.Nonpolymer_comp_label $chem_comp_3EV _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . 3EV . 17770 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17770 _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 $VDRLBD . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 17770 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 17770 _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 $VDRLBD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET29b . . . . . . 17770 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_3EV _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3EV _Chem_comp.Entry_ID 17770 _Chem_comp.ID 3EV _Chem_comp.Provenance . _Chem_comp.Name (1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code 3EV _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2009-09-30 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 3EV _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms '1alpha,25-dihydroxy-3-epi-vitamin D3' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C27 H44 O3' _Chem_comp.Formula_weight 416.636 _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 3A78 _Chem_comp.Processing_site PDBJ _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 Fri Jul 8 11:37:58 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C SMILES 'OpenEye OEToolkits' 1.7.0 17770 3EV C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](C[C@@H](C3=C)O)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17770 3EV C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@H](O)C[C@H](O)C3=C SMILES_CANONICAL CACTVS 3.352 17770 3EV C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C SMILES CACTVS 3.352 17770 3EV GMRQFYUYWCNGIN-GNVXBELXSA-N InChIKey InChI 1.03 17770 3EV InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,23-,24+,25+,27-/m1/s1 InChI InChI 1.03 17770 3EV OC3C(=C)\C(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3 SMILES ACDLabs 11.02 17770 3EV 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 (1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 17770 3EV (1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol 'SYSTEMATIC NAME' ACDLabs 11.02 17770 3EV 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 C1 . C1 . . C . . S 0 . . . . no no . . . . 13.971 . 17.194 . 35.700 . 5.575 -2.091 0.689 1 . 17770 3EV O1 . O1 . . O . . N 0 . . . . no no . . . . 12.869 . 16.641 . 36.414 . 5.307 -3.481 0.881 2 . 17770 3EV C2 . C2 . . C . . N 0 . . . . no no . . . . 14.671 . 16.093 . 34.901 . 6.785 -1.921 -0.235 3 . 17770 3EV O2 . O2 . . O . . N 0 . . . . no no . . . . 16.566 . 15.604 . 33.462 . 8.247 -0.279 -1.234 4 . 17770 3EV C3 . C3 . . C . . S 0 . . . . no no . . . . 15.844 . 16.674 . 34.101 . 7.034 -0.435 -0.495 5 . 17770 3EV O3 . O3 . . O . . N 0 . . . . no no . . . . 4.525 . 26.072 . 34.730 . -7.940 -0.568 -1.368 6 . 17770 3EV C4 . C4 . . C . . N 0 . . . . no no . . . . 15.339 . 17.701 . 33.071 . 5.870 0.154 -1.297 7 . 17770 3EV C5 . C5 . . C . . N 0 . . . . no no . . . . 14.515 . 18.755 . 33.780 . 4.590 -0.073 -0.517 8 . 17770 3EV C6 . C6 . . C . . N 0 . . . . no no . . . . 14.718 . 20.058 . 33.488 . 3.687 0.913 -0.338 9 . 17770 3EV C7 . C7 . . C . . N 0 . . . . no no . . . . 14.007 . 21.176 . 34.124 . 2.461 0.655 0.422 10 . 17770 3EV C8 . C8 . . C . . N 0 . . . . no no . . . . 13.784 . 22.384 . 33.565 . 1.569 1.629 0.599 11 . 17770 3EV C9 . C9 . . C . . N 0 . . . . no no . . . . 14.191 . 22.733 . 32.146 . 1.768 3.029 0.036 12 . 17770 3EV C10 . C10 . . C . . N 0 . . . . no no . . . . 13.521 . 18.266 . 34.746 . 4.379 -1.426 0.037 13 . 17770 3EV C11 . C11 . . C . . N 0 . . . . no no . . . . 12.956 . 23.283 . 31.404 . 0.528 3.485 -0.730 14 . 17770 3EV C12 . C12 . . C . . N 0 . . . . no no . . . . 12.166 . 24.344 . 32.198 . -0.760 3.251 0.077 15 . 17770 3EV C13 . C13 . . C . . R 0 . . . . no no . . . . 11.755 . 23.839 . 33.588 . -0.849 1.773 0.376 16 . 17770 3EV C14 . C14 . . C . . S 0 . . . . no no . . . . 13.061 . 23.489 . 34.297 . 0.294 1.422 1.362 17 . 17770 3EV C15 . C15 . . C . . N 0 . . . . no no . . . . 12.704 . 23.335 . 35.781 . -0.062 -0.021 1.726 18 . 17770 3EV C16 . C16 . . C . . N 0 . . . . no no . . . . 11.542 . 24.325 . 35.961 . -1.605 0.042 1.905 19 . 17770 3EV C17 . C17 . . C . . R 0 . . . . no no . . . . 11.273 . 24.918 . 34.562 . -2.091 1.253 1.083 20 . 17770 3EV C18 . C18 . . C . . N 0 . . . . no no . . . . 10.824 . 22.620 . 33.476 . -0.652 0.983 -0.919 21 . 17770 3EV C19 . C19 . . C . . N 0 . . . . no no . . . . 12.269 . 18.712 . 34.762 . 3.194 -2.034 -0.034 22 . 17770 3EV C20 . C20 . . C . . R 0 . . . . no no . . . . 9.911 . 25.632 . 34.319 . -3.135 0.801 0.060 23 . 17770 3EV C21 . C21 . . C . . N 0 . . . . no no . . . . 9.912 . 27.042 . 34.914 . -3.631 2.013 -0.731 24 . 17770 3EV C22 . C22 . . C . . N 0 . . . . no no . . . . 8.670 . 24.878 . 34.807 . -4.312 0.150 0.788 25 . 17770 3EV C23 . C23 . . C . . N 0 . . . . no no . . . . 7.404 . 25.283 . 34.041 . -5.298 -0.413 -0.239 26 . 17770 3EV C24 . C24 . . C . . N 0 . . . . no no . . . . 6.240 . 24.369 . 34.410 . -6.476 -1.065 0.488 27 . 17770 3EV C25 . C25 . . C . . N 0 . . . . no no . . . . 4.856 . 24.881 . 34.007 . -7.460 -1.628 -0.538 28 . 17770 3EV C26 . C26 . . C . . N 0 . . . . no no . . . . 4.803 . 25.212 . 32.523 . -8.638 -2.279 0.189 29 . 17770 3EV C27 . C27 . . C . . N 0 . . . . no no . . . . 3.818 . 23.816 . 34.344 . -6.754 -2.673 -1.403 30 . 17770 3EV H1 . H1 . . H . . N 0 . . . . no no . . . . 14.660 . 17.637 . 36.434 . 5.778 -1.620 1.651 31 . 17770 3EV HO1 . HO1 . . H . . N 0 . . . . no no . . . . 12.436 . 17.326 . 36.909 . 4.552 -3.661 1.458 32 . 17770 3EV H2 . H2 . . H . . N 0 . . . . no no . . . . 15.051 . 15.329 . 35.596 . 7.665 -2.360 0.236 33 . 17770 3EV H2A . H2A . . H . . N 0 . . . . no no . . . . 13.950 . 15.638 . 34.206 . 6.592 -2.427 -1.181 34 . 17770 3EV HO2 . HO2 . . H . . N 0 . . . . no no . . . . 17.293 . 15.963 . 32.966 . 8.469 0.640 -1.436 35 . 17770 3EV H3 . H3 . . H . . N 0 . . . . no no . . . . 16.527 . 17.199 . 34.784 . 7.120 0.089 0.456 36 . 17770 3EV HO3 . HO3 . . H . . N 0 . . . . no no . . . . 3.664 . 26.374 . 34.466 . -8.400 0.132 -0.886 37 . 17770 3EV H4 . H4 . . H . . N 0 . . . . no no . . . . 16.197 . 18.177 . 32.575 . 6.027 1.223 -1.441 38 . 17770 3EV H4A . H4A . . H . . N 0 . . . . no no . . . . 14.718 . 17.193 . 32.319 . 5.802 -0.342 -2.265 39 . 17770 3EV H6 . H6 . . H . . N 0 . . . . no no . . . . 15.454 . 20.295 . 32.734 . 3.867 1.893 -0.755 40 . 17770 3EV H7 . H7 . . H . . N 0 . . . . no no . . . . 13.631 . 21.017 . 35.124 . 2.281 -0.325 0.838 41 . 17770 3EV H9 . H9 . . H . . N 0 . . . . no no . . . . 14.985 . 23.494 . 32.163 . 1.958 3.722 0.856 42 . 17770 3EV H9A . H9A . . H . . N 0 . . . . no no . . . . 14.564 . 21.834 . 31.634 . 2.626 3.027 -0.637 43 . 17770 3EV H11 . H11 . . H . . N 0 . . . . no no . . . . 13.301 . 23.747 . 30.468 . 0.619 4.548 -0.954 44 . 17770 3EV H11A . H11A . . H . . N 0 . . . . no no . . . . 12.280 . 22.440 . 31.199 . 0.466 2.930 -1.667 45 . 17770 3EV H12 . H12 . . H . . N 0 . . . . no no . . . . 12.801 . 25.234 . 32.322 . -0.719 3.816 1.009 46 . 17770 3EV H12A . H12A . . H . . N 0 . . . . no no . . . . 11.256 . 24.599 . 31.634 . -1.625 3.563 -0.508 47 . 17770 3EV H14 . H14 . . H . . N 0 . . . . no no . . . . 13.843 . 24.263 . 34.274 . 0.261 2.069 2.239 48 . 17770 3EV H15 . H15 . . H . . N 0 . . . . no no . . . . 12.402 . 22.305 . 36.022 . 0.206 -0.701 0.917 49 . 17770 3EV H15A . H15A . . H . . N 0 . . . . no no . . . . 13.555 . 23.584 . 36.432 . 0.423 -0.315 2.656 50 . 17770 3EV H16 . H16 . . H . . N 0 . . . . no no . . . . 10.648 . 23.810 . 36.343 . -2.063 -0.876 1.535 51 . 17770 3EV H16A . H16A . . H . . N 0 . . . . no no . . . . 11.814 . 25.118 . 36.674 . -1.855 0.188 2.956 52 . 17770 3EV H17 . H17 . . H . . N 0 . . . . no no . . . . 11.840 . 25.845 . 34.394 . -2.505 2.022 1.735 53 . 17770 3EV H18 . H18 . . H . . N 0 . . . . no no . . . . 10.544 . 22.278 . 34.483 . 0.366 1.127 -1.281 54 . 17770 3EV H18A . H18A . . H . . N 0 . . . . no no . . . . 9.918 . 22.901 . 32.920 . -0.823 -0.076 -0.728 55 . 17770 3EV H18B . H18B . . H . . N 0 . . . . no no . . . . 11.344 . 21.809 . 32.945 . -1.358 1.336 -1.671 56 . 17770 3EV H19 . H19 . . H . . N 0 . . . . no no . . . . 11.953 . 19.459 . 34.049 . 3.070 -3.024 0.380 57 . 17770 3EV H19A . H19A . . H . . N 0 . . . . no no . . . . 11.568 . 18.327 . 35.488 . 2.360 -1.536 -0.504 58 . 17770 3EV H20 . H20 . . H . . N 0 . . . . no no . . . . 9.828 . 25.669 . 33.223 . -2.686 0.080 -0.623 59 . 17770 3EV H21 . H21 . . H . . N 0 . . . . no no . . . . 8.939 . 27.520 . 34.727 . -4.019 2.763 -0.042 60 . 17770 3EV H21A . H21A . . H . . N 0 . . . . no no . . . . 10.089 . 26.982 . 35.998 . -2.805 2.437 -1.302 61 . 17770 3EV H21B . H21B . . H . . N 0 . . . . no no . . . . 10.709 . 27.637 . 34.445 . -4.423 1.702 -1.413 62 . 17770 3EV H22 . H22 . . H . . N 0 . . . . no no . . . . 8.836 . 23.800 . 34.663 . -3.947 -0.659 1.421 63 . 17770 3EV H22A . H22A . . H . . N 0 . . . . no no . . . . 8.521 . 25.103 . 35.873 . -4.816 0.895 1.404 64 . 17770 3EV H23 . H23 . . H . . N 0 . . . . no no . . . . 7.143 . 26.320 . 34.299 . -5.664 0.395 -0.872 65 . 17770 3EV H23A . H23A . . H . . N 0 . . . . no no . . . . 7.596 . 25.204 . 32.961 . -4.794 -1.158 -0.855 66 . 17770 3EV H24 . H24 . . H . . N 0 . . . . no no . . . . 6.399 . 23.406 . 33.902 . -6.109 -1.873 1.122 67 . 17770 3EV H24A . H24A . . H . . N 0 . . . . no no . . . . 6.245 . 24.249 . 35.503 . -6.979 -0.320 1.105 68 . 17770 3EV H26 . H26 . . H . . N 0 . . . . no no . . . . 5.053 . 24.315 . 31.938 . -9.340 -2.680 -0.542 69 . 17770 3EV H26A . H26A . . H . . N 0 . . . . no no . . . . 3.790 . 25.551 . 32.259 . -8.272 -3.087 0.823 70 . 17770 3EV H26B . H26B . . H . . N 0 . . . . no no . . . . 5.527 . 26.009 . 32.299 . -9.142 -1.534 0.805 71 . 17770 3EV H27 . H27 . . H . . N 0 . . . . no no . . . . 4.052 . 22.890 . 33.799 . -5.915 -2.209 -1.921 72 . 17770 3EV H27A . H27A . . H . . N 0 . . . . no no . . . . 3.834 . 23.618 . 35.426 . -6.388 -3.481 -0.770 73 . 17770 3EV H27B . H27B . . H . . N 0 . . . . no no . . . . 2.819 . 24.172 . 34.050 . -7.456 -3.074 -2.134 74 . 17770 3EV 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 C1 O1 no N 1 . 17770 3EV 2 . SING C1 C2 no N 2 . 17770 3EV 3 . SING C1 C10 no N 3 . 17770 3EV 4 . SING C2 C3 no N 4 . 17770 3EV 5 . SING O2 C3 no N 5 . 17770 3EV 6 . SING C3 C4 no N 6 . 17770 3EV 7 . SING O3 C25 no N 7 . 17770 3EV 8 . SING C4 C5 no N 8 . 17770 3EV 9 . DOUB C5 C6 no N 9 . 17770 3EV 10 . SING C5 C10 no N 10 . 17770 3EV 11 . SING C6 C7 no N 11 . 17770 3EV 12 . DOUB C7 C8 no N 12 . 17770 3EV 13 . SING C8 C9 no N 13 . 17770 3EV 14 . SING C8 C14 no N 14 . 17770 3EV 15 . SING C9 C11 no N 15 . 17770 3EV 16 . DOUB C10 C19 no N 16 . 17770 3EV 17 . SING C11 C12 no N 17 . 17770 3EV 18 . SING C12 C13 no Z 18 . 17770 3EV 19 . SING C13 C14 no N 19 . 17770 3EV 20 . SING C13 C17 no N 20 . 17770 3EV 21 . SING C13 C18 no N 21 . 17770 3EV 22 . SING C14 C15 no E 22 . 17770 3EV 23 . SING C15 C16 no N 23 . 17770 3EV 24 . SING C16 C17 no N 24 . 17770 3EV 25 . SING C17 C20 no N 25 . 17770 3EV 26 . SING C20 C21 no N 26 . 17770 3EV 27 . SING C20 C22 no N 27 . 17770 3EV 28 . SING C22 C23 no N 28 . 17770 3EV 29 . SING C23 C24 no N 29 . 17770 3EV 30 . SING C24 C25 no N 30 . 17770 3EV 31 . SING C25 C26 no N 31 . 17770 3EV 32 . SING C25 C27 no N 32 . 17770 3EV 33 . SING C1 H1 no N 33 . 17770 3EV 34 . SING O1 HO1 no N 34 . 17770 3EV 35 . SING C2 H2 no N 35 . 17770 3EV 36 . SING C2 H2A no N 36 . 17770 3EV 37 . SING O2 HO2 no N 37 . 17770 3EV 38 . SING C3 H3 no N 38 . 17770 3EV 39 . SING O3 HO3 no N 39 . 17770 3EV 40 . SING C4 H4 no N 40 . 17770 3EV 41 . SING C4 H4A no N 41 . 17770 3EV 42 . SING C6 H6 no N 42 . 17770 3EV 43 . SING C7 H7 no N 43 . 17770 3EV 44 . SING C9 H9 no N 44 . 17770 3EV 45 . SING C9 H9A no N 45 . 17770 3EV 46 . SING C11 H11 no N 46 . 17770 3EV 47 . SING C11 H11A no N 47 . 17770 3EV 48 . SING C12 H12 no N 48 . 17770 3EV 49 . SING C12 H12A no N 49 . 17770 3EV 50 . SING C14 H14 no N 50 . 17770 3EV 51 . SING C15 H15 no N 51 . 17770 3EV 52 . SING C15 H15A no N 52 . 17770 3EV 53 . SING C16 H16 no N 53 . 17770 3EV 54 . SING C16 H16A no N 54 . 17770 3EV 55 . SING C17 H17 no N 55 . 17770 3EV 56 . SING C18 H18 no N 56 . 17770 3EV 57 . SING C18 H18A no N 57 . 17770 3EV 58 . SING C18 H18B no N 58 . 17770 3EV 59 . SING C19 H19 no N 59 . 17770 3EV 60 . SING C19 H19A no N 60 . 17770 3EV 61 . SING C20 H20 no N 61 . 17770 3EV 62 . SING C21 H21 no N 62 . 17770 3EV 63 . SING C21 H21A no N 63 . 17770 3EV 64 . SING C21 H21B no N 64 . 17770 3EV 65 . SING C22 H22 no N 65 . 17770 3EV 66 . SING C22 H22A no N 66 . 17770 3EV 67 . SING C23 H23 no N 67 . 17770 3EV 68 . SING C23 H23A no N 68 . 17770 3EV 69 . SING C24 H24 no N 69 . 17770 3EV 70 . SING C24 H24A no N 70 . 17770 3EV 71 . SING C26 H26 no N 71 . 17770 3EV 72 . SING C26 H26A no N 72 . 17770 3EV 73 . SING C26 H26B no N 73 . 17770 3EV 74 . SING C27 H27 no N 74 . 17770 3EV 75 . SING C27 H27A no N 75 . 17770 3EV 76 . SING C27 H27B no N 76 . 17770 3EV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17770 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 VDRLBD '[U-100% 13C; U-100% 15N; U-100% 2H]' . . 1 $VDRLBD . . 0.5 . . mM . . . . 17770 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17770 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17770 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 17770 _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' 50 . mM 17770 1 pH 7.4 . pH 17770 1 pressure 1 . atm 17770 1 temperature 273 . K 17770 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 17770 _Software.ID 1 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17770 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17770 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17770 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17770 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17770 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17770 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 17770 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17770 3 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17770 _Software.ID 4 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17770 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17770 4 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17770 _Software.ID 5 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17770 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17770 5 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 17770 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 17770 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 900 . . . 17770 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 17770 _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-TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17770 1 2 '3D HNCA-TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17770 1 3 '3D HN(CO)CA-TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17770 1 4 '3D HN(CA)CB-TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17770 1 5 '3D 1H-15N NOESY-TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17770 1 6 '3D HNCO-TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17770 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 17770 _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 . . . . . . . . . 17770 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17770 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17770 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 17770 _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-TROSY' . . . 17770 1 2 '3D HNCA-TROSY' . . . 17770 1 3 '3D HN(CO)CA-TROSY' . . . 17770 1 4 '3D HN(CA)CB-TROSY' . . . 17770 1 5 '3D 1H-15N NOESY-TROSY' . . . 17770 1 6 '3D HNCO-TROSY' . . . 17770 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LEU C C 13 177.181 0.000 . 1 . . . . 116 LEU C . 17770 1 2 . 1 1 2 2 LEU CA C 13 54.948 0.000 . 1 . . . . 116 LEU CA . 17770 1 3 . 1 1 2 2 LEU CB C 13 40.936 0.000 . 1 . . . . 116 LEU CB . 17770 1 4 . 1 1 3 3 LYS H H 1 8.397 0.000 . 1 . . . . 117 LYS H . 17770 1 5 . 1 1 3 3 LYS C C 13 176.340 0.000 . 1 . . . . 117 LYS C . 17770 1 6 . 1 1 3 3 LYS CA C 13 56.132 0.015 . 1 . . . . 117 LYS CA . 17770 1 7 . 1 1 3 3 LYS CB C 13 31.732 0.083 . 1 . . . . 117 LYS CB . 17770 1 8 . 1 1 3 3 LYS N N 15 123.019 0.000 . 1 . . . . 117 LYS N . 17770 1 9 . 1 1 4 4 ASP H H 1 8.240 0.000 . 1 . . . . 118 ASP H . 17770 1 10 . 1 1 4 4 ASP C C 13 176.432 0.000 . 1 . . . . 118 ASP C . 17770 1 11 . 1 1 4 4 ASP CA C 13 54.309 0.010 . 1 . . . . 118 ASP CA . 17770 1 12 . 1 1 4 4 ASP CB C 13 40.466 0.007 . 1 . . . . 118 ASP CB . 17770 1 13 . 1 1 4 4 ASP N N 15 121.567 0.000 . 1 . . . . 118 ASP N . 17770 1 14 . 1 1 5 5 SER H H 1 8.137 0.000 . 1 . . . . 119 SER H . 17770 1 15 . 1 1 5 5 SER C C 13 174.447 0.000 . 1 . . . . 119 SER C . 17770 1 16 . 1 1 5 5 SER CA C 13 58.178 0.016 . 1 . . . . 119 SER CA . 17770 1 17 . 1 1 5 5 SER CB C 13 62.773 0.071 . 1 . . . . 119 SER CB . 17770 1 18 . 1 1 5 5 SER N N 15 116.055 0.000 . 1 . . . . 119 SER N . 17770 1 19 . 1 1 6 6 LEU H H 1 8.079 0.000 . 1 . . . . 120 LEU H . 17770 1 20 . 1 1 6 6 LEU C C 13 177.037 0.000 . 1 . . . . 120 LEU C . 17770 1 21 . 1 1 6 6 LEU CA C 13 54.598 0.011 . 1 . . . . 120 LEU CA . 17770 1 22 . 1 1 6 6 LEU CB C 13 40.843 0.071 . 1 . . . . 120 LEU CB . 17770 1 23 . 1 1 6 6 LEU N N 15 123.370 0.000 . 1 . . . . 120 LEU N . 17770 1 24 . 1 1 7 7 ARG H H 1 8.036 0.000 . 1 . . . . 121 ARG H . 17770 1 25 . 1 1 7 7 ARG CA C 13 53.417 0.000 . 1 . . . . 121 ARG CA . 17770 1 26 . 1 1 7 7 ARG CB C 13 29.030 0.000 . 1 . . . . 121 ARG CB . 17770 1 27 . 1 1 7 7 ARG N N 15 122.858 0.000 . 1 . . . . 121 ARG N . 17770 1 28 . 1 1 8 8 PRO C C 13 175.236 0.000 . 1 . . . . 122 PRO C . 17770 1 29 . 1 1 8 8 PRO CA C 13 62.582 0.000 . 1 . . . . 122 PRO CA . 17770 1 30 . 1 1 8 8 PRO CB C 13 31.121 0.000 . 1 . . . . 122 PRO CB . 17770 1 31 . 1 1 9 9 LYS H H 1 7.903 0.000 . 1 . . . . 123 LYS H . 17770 1 32 . 1 1 9 9 LYS C C 13 175.499 0.000 . 1 . . . . 123 LYS C . 17770 1 33 . 1 1 9 9 LYS CA C 13 54.855 0.031 . 1 . . . . 123 LYS CA . 17770 1 34 . 1 1 9 9 LYS CB C 13 33.999 0.017 . 1 . . . . 123 LYS CB . 17770 1 35 . 1 1 9 9 LYS N N 15 119.318 0.000 . 1 . . . . 123 LYS N . 17770 1 36 . 1 1 10 10 LEU H H 1 8.148 0.000 . 1 . . . . 124 LEU H . 17770 1 37 . 1 1 10 10 LEU C C 13 177.589 0.000 . 1 . . . . 124 LEU C . 17770 1 38 . 1 1 10 10 LEU CA C 13 54.598 0.021 . 1 . . . . 124 LEU CA . 17770 1 39 . 1 1 10 10 LEU CB C 13 41.989 0.013 . 1 . . . . 124 LEU CB . 17770 1 40 . 1 1 10 10 LEU N N 15 124.275 0.000 . 1 . . . . 124 LEU N . 17770 1 41 . 1 1 11 11 SER H H 1 9.095 0.000 . 1 . . . . 125 SER H . 17770 1 42 . 1 1 11 11 SER C C 13 174.986 0.000 . 1 . . . . 125 SER C . 17770 1 43 . 1 1 11 11 SER CA C 13 56.462 0.003 . 1 . . . . 125 SER CA . 17770 1 44 . 1 1 11 11 SER CB C 13 64.660 0.051 . 1 . . . . 125 SER CB . 17770 1 45 . 1 1 11 11 SER N N 15 122.302 0.000 . 1 . . . . 125 SER N . 17770 1 46 . 1 1 12 12 GLU H H 1 9.105 0.000 . 1 . . . . 126 GLU H . 17770 1 47 . 1 1 12 12 GLU C C 13 179.192 0.000 . 1 . . . . 126 GLU C . 17770 1 48 . 1 1 12 12 GLU CA C 13 59.877 0.010 . 1 . . . . 126 GLU CA . 17770 1 49 . 1 1 12 12 GLU CB C 13 28.046 0.000 . 1 . . . . 126 GLU CB . 17770 1 50 . 1 1 12 12 GLU N N 15 122.393 0.000 . 1 . . . . 126 GLU N . 17770 1 51 . 1 1 13 13 GLU H H 1 8.582 0.000 . 1 . . . . 127 GLU H . 17770 1 52 . 1 1 13 13 GLU C C 13 178.995 0.000 . 1 . . . . 127 GLU C . 17770 1 53 . 1 1 13 13 GLU CA C 13 59.119 0.018 . 1 . . . . 127 GLU CA . 17770 1 54 . 1 1 13 13 GLU CB C 13 28.552 0.005 . 1 . . . . 127 GLU CB . 17770 1 55 . 1 1 13 13 GLU N N 15 119.982 0.000 . 1 . . . . 127 GLU N . 17770 1 56 . 1 1 14 14 GLN H H 1 7.772 0.000 . 1 . . . . 128 GLN H . 17770 1 57 . 1 1 14 14 GLN C C 13 178.338 0.000 . 1 . . . . 128 GLN C . 17770 1 58 . 1 1 14 14 GLN CA C 13 58.430 0.037 . 1 . . . . 128 GLN CA . 17770 1 59 . 1 1 14 14 GLN CB C 13 27.740 0.088 . 1 . . . . 128 GLN CB . 17770 1 60 . 1 1 14 14 GLN N N 15 119.415 0.000 . 1 . . . . 128 GLN N . 17770 1 61 . 1 1 15 15 GLN H H 1 8.545 0.000 . 1 . . . . 129 GLN H . 17770 1 62 . 1 1 15 15 GLN C C 13 178.956 0.000 . 1 . . . . 129 GLN C . 17770 1 63 . 1 1 15 15 GLN CA C 13 58.809 0.016 . 1 . . . . 129 GLN CA . 17770 1 64 . 1 1 15 15 GLN CB C 13 27.768 0.000 . 1 . . . . 129 GLN CB . 17770 1 65 . 1 1 15 15 GLN N N 15 117.350 0.000 . 1 . . . . 129 GLN N . 17770 1 66 . 1 1 16 16 HIS H H 1 8.205 0.000 . 1 . . . . 130 HIS H . 17770 1 67 . 1 1 16 16 HIS C C 13 176.498 0.000 . 1 . . . . 130 HIS C . 17770 1 68 . 1 1 16 16 HIS CA C 13 58.363 0.031 . 1 . . . . 130 HIS CA . 17770 1 69 . 1 1 16 16 HIS CB C 13 28.463 0.000 . 1 . . . . 130 HIS CB . 17770 1 70 . 1 1 16 16 HIS N N 15 120.453 0.000 . 1 . . . . 130 HIS N . 17770 1 71 . 1 1 17 17 ILE H H 1 8.083 0.000 . 1 . . . . 131 ILE H . 17770 1 72 . 1 1 17 17 ILE C C 13 177.181 0.000 . 1 . . . . 131 ILE C . 17770 1 73 . 1 1 17 17 ILE CA C 13 65.712 0.035 . 1 . . . . 131 ILE CA . 17770 1 74 . 1 1 17 17 ILE CB C 13 36.872 0.010 . 1 . . . . 131 ILE CB . 17770 1 75 . 1 1 17 17 ILE N N 15 119.590 0.000 . 1 . . . . 131 ILE N . 17770 1 76 . 1 1 18 18 ILE H H 1 7.666 0.000 . 1 . . . . 132 ILE H . 17770 1 77 . 1 1 18 18 ILE C C 13 176.603 0.000 . 1 . . . . 132 ILE C . 17770 1 78 . 1 1 18 18 ILE CA C 13 66.104 0.020 . 1 . . . . 132 ILE CA . 17770 1 79 . 1 1 18 18 ILE CB C 13 37.078 0.000 . 1 . . . . 132 ILE CB . 17770 1 80 . 1 1 18 18 ILE N N 15 117.763 0.000 . 1 . . . . 132 ILE N . 17770 1 81 . 1 1 19 19 ALA H H 1 8.040 0.000 . 1 . . . . 133 ALA H . 17770 1 82 . 1 1 19 19 ALA C C 13 181.374 0.000 . 1 . . . . 133 ALA C . 17770 1 83 . 1 1 19 19 ALA CA C 13 55.088 0.014 . 1 . . . . 133 ALA CA . 17770 1 84 . 1 1 19 19 ALA CB C 13 17.299 0.082 . 1 . . . . 133 ALA CB . 17770 1 85 . 1 1 19 19 ALA N N 15 121.145 0.000 . 1 . . . . 133 ALA N . 17770 1 86 . 1 1 20 20 ILE H H 1 8.345 0.000 . 1 . . . . 134 ILE H . 17770 1 87 . 1 1 20 20 ILE C C 13 178.851 0.000 . 1 . . . . 134 ILE C . 17770 1 88 . 1 1 20 20 ILE CA C 13 63.454 0.016 . 1 . . . . 134 ILE CA . 17770 1 89 . 1 1 20 20 ILE CB C 13 36.578 0.000 . 1 . . . . 134 ILE CB . 17770 1 90 . 1 1 20 20 ILE N N 15 119.812 0.000 . 1 . . . . 134 ILE N . 17770 1 91 . 1 1 21 21 LEU H H 1 7.955 0.000 . 1 . . . . 135 LEU H . 17770 1 92 . 1 1 21 21 LEU C C 13 179.389 0.000 . 1 . . . . 135 LEU C . 17770 1 93 . 1 1 21 21 LEU CA C 13 56.995 0.022 . 1 . . . . 135 LEU CA . 17770 1 94 . 1 1 21 21 LEU CB C 13 40.634 0.073 . 1 . . . . 135 LEU CB . 17770 1 95 . 1 1 21 21 LEU N N 15 120.499 0.000 . 1 . . . . 135 LEU N . 17770 1 96 . 1 1 22 22 LEU H H 1 8.787 0.000 . 1 . . . . 136 LEU H . 17770 1 97 . 1 1 22 22 LEU C C 13 178.759 0.000 . 1 . . . . 136 LEU C . 17770 1 98 . 1 1 22 22 LEU CA C 13 57.683 0.025 . 1 . . . . 136 LEU CA . 17770 1 99 . 1 1 22 22 LEU CB C 13 41.526 0.061 . 1 . . . . 136 LEU CB . 17770 1 100 . 1 1 22 22 LEU N N 15 120.746 0.000 . 1 . . . . 136 LEU N . 17770 1 101 . 1 1 23 23 ASP H H 1 7.752 0.000 . 1 . . . . 137 ASP H . 17770 1 102 . 1 1 23 23 ASP C C 13 177.983 0.000 . 1 . . . . 137 ASP C . 17770 1 103 . 1 1 23 23 ASP CA C 13 57.096 0.026 . 1 . . . . 137 ASP CA . 17770 1 104 . 1 1 23 23 ASP CB C 13 40.761 0.012 . 1 . . . . 137 ASP CB . 17770 1 105 . 1 1 23 23 ASP N N 15 118.786 0.000 . 1 . . . . 137 ASP N . 17770 1 106 . 1 1 24 24 ALA H H 1 8.533 0.000 . 1 . . . . 138 ALA H . 17770 1 107 . 1 1 24 24 ALA C C 13 181.545 0.000 . 1 . . . . 138 ALA C . 17770 1 108 . 1 1 24 24 ALA CA C 13 54.108 0.009 . 1 . . . . 138 ALA CA . 17770 1 109 . 1 1 24 24 ALA CB C 13 19.049 0.010 . 1 . . . . 138 ALA CB . 17770 1 110 . 1 1 24 24 ALA N N 15 120.506 0.000 . 1 . . . . 138 ALA N . 17770 1 111 . 1 1 25 25 HIS H H 1 8.704 0.000 . 1 . . . . 139 HIS H . 17770 1 112 . 1 1 25 25 HIS C C 13 176.656 0.000 . 1 . . . . 139 HIS C . 17770 1 113 . 1 1 25 25 HIS CA C 13 58.834 0.010 . 1 . . . . 139 HIS CA . 17770 1 114 . 1 1 25 25 HIS CB C 13 31.861 0.021 . 1 . . . . 139 HIS CB . 17770 1 115 . 1 1 25 25 HIS N N 15 120.594 0.000 . 1 . . . . 139 HIS N . 17770 1 116 . 1 1 26 26 HIS H H 1 8.539 0.000 . 1 . . . . 140 HIS H . 17770 1 117 . 1 1 26 26 HIS C C 13 177.641 0.000 . 1 . . . . 140 HIS C . 17770 1 118 . 1 1 26 26 HIS CA C 13 56.189 0.045 . 1 . . . . 140 HIS CA . 17770 1 119 . 1 1 26 26 HIS CB C 13 27.369 0.037 . 1 . . . . 140 HIS CB . 17770 1 120 . 1 1 26 26 HIS N N 15 117.694 0.000 . 1 . . . . 140 HIS N . 17770 1 121 . 1 1 27 27 LYS H H 1 8.110 0.000 . 1 . . . . 141 LYS H . 17770 1 122 . 1 1 27 27 LYS C C 13 178.049 0.000 . 1 . . . . 141 LYS C . 17770 1 123 . 1 1 27 27 LYS CA C 13 57.565 0.021 . 1 . . . . 141 LYS CA . 17770 1 124 . 1 1 27 27 LYS CB C 13 32.544 0.023 . 1 . . . . 141 LYS CB . 17770 1 125 . 1 1 27 27 LYS N N 15 116.261 0.000 . 1 . . . . 141 LYS N . 17770 1 126 . 1 1 28 28 THR H H 1 7.523 0.000 . 1 . . . . 142 THR H . 17770 1 127 . 1 1 28 28 THR C C 13 172.147 0.000 . 1 . . . . 142 THR C . 17770 1 128 . 1 1 28 28 THR CA C 13 60.746 0.017 . 1 . . . . 142 THR CA . 17770 1 129 . 1 1 28 28 THR CB C 13 70.709 0.018 . 1 . . . . 142 THR CB . 17770 1 130 . 1 1 28 28 THR N N 15 107.940 0.000 . 1 . . . . 142 THR N . 17770 1 131 . 1 1 29 29 TYR H H 1 7.641 0.000 . 1 . . . . 143 TYR H . 17770 1 132 . 1 1 29 29 TYR C C 13 173.146 0.000 . 1 . . . . 143 TYR C . 17770 1 133 . 1 1 29 29 TYR CA C 13 56.741 0.009 . 1 . . . . 143 TYR CA . 17770 1 134 . 1 1 29 29 TYR CB C 13 38.545 0.036 . 1 . . . . 143 TYR CB . 17770 1 135 . 1 1 29 29 TYR N N 15 125.461 0.000 . 1 . . . . 143 TYR N . 17770 1 136 . 1 1 30 30 ASP H H 1 7.659 0.000 . 1 . . . . 144 ASP H . 17770 1 137 . 1 1 30 30 ASP CA C 13 49.541 0.000 . 1 . . . . 144 ASP CA . 17770 1 138 . 1 1 30 30 ASP CB C 13 40.561 0.000 . 1 . . . . 144 ASP CB . 17770 1 139 . 1 1 30 30 ASP N N 15 128.127 0.000 . 1 . . . . 144 ASP N . 17770 1 140 . 1 1 31 31 PRO C C 13 174.671 0.000 . 1 . . . . 145 PRO C . 17770 1 141 . 1 1 31 31 PRO CA C 13 62.732 0.000 . 1 . . . . 145 PRO CA . 17770 1 142 . 1 1 31 31 PRO CB C 13 30.304 0.000 . 1 . . . . 145 PRO CB . 17770 1 143 . 1 1 32 32 THR H H 1 7.822 0.000 . 1 . . . . 146 THR H . 17770 1 144 . 1 1 32 32 THR C C 13 175.775 0.000 . 1 . . . . 146 THR C . 17770 1 145 . 1 1 32 32 THR CA C 13 61.394 0.015 . 1 . . . . 146 THR CA . 17770 1 146 . 1 1 32 32 THR CB C 13 69.380 0.028 . 1 . . . . 146 THR CB . 17770 1 147 . 1 1 32 32 THR N N 15 109.332 0.000 . 1 . . . . 146 THR N . 17770 1 148 . 1 1 33 33 TYR H H 1 6.748 0.000 . 1 . . . . 147 TYR H . 17770 1 149 . 1 1 33 33 TYR C C 13 176.761 0.000 . 1 . . . . 147 TYR C . 17770 1 150 . 1 1 33 33 TYR CA C 13 58.629 0.020 . 1 . . . . 147 TYR CA . 17770 1 151 . 1 1 33 33 TYR CB C 13 32.557 0.010 . 1 . . . . 147 TYR CB . 17770 1 152 . 1 1 33 33 TYR N N 15 117.141 0.000 . 1 . . . . 147 TYR N . 17770 1 153 . 1 1 34 34 ALA H H 1 7.326 0.000 . 1 . . . . 148 ALA H . 17770 1 154 . 1 1 34 34 ALA C C 13 180.296 0.000 . 1 . . . . 148 ALA C . 17770 1 155 . 1 1 34 34 ALA CA C 13 54.990 0.000 . 1 . . . . 148 ALA CA . 17770 1 156 . 1 1 34 34 ALA CB C 13 17.986 0.000 . 1 . . . . 148 ALA CB . 17770 1 157 . 1 1 34 34 ALA N N 15 122.369 0.000 . 1 . . . . 148 ALA N . 17770 1 158 . 1 1 35 35 ASP H H 1 8.648 0.000 . 1 . . . . 149 ASP H . 17770 1 159 . 1 1 35 35 ASP C C 13 175.736 0.000 . 1 . . . . 149 ASP C . 17770 1 160 . 1 1 35 35 ASP CA C 13 55.136 0.000 . 1 . . . . 149 ASP CA . 17770 1 161 . 1 1 35 35 ASP CB C 13 39.534 0.036 . 1 . . . . 149 ASP CB . 17770 1 162 . 1 1 35 35 ASP N N 15 113.914 0.000 . 1 . . . . 149 ASP N . 17770 1 163 . 1 1 36 36 PHE H H 1 7.378 0.000 . 1 . . . . 150 PHE H . 17770 1 164 . 1 1 36 36 PHE C C 13 176.892 0.000 . 1 . . . . 150 PHE C . 17770 1 165 . 1 1 36 36 PHE CA C 13 56.703 0.028 . 1 . . . . 150 PHE CA . 17770 1 166 . 1 1 36 36 PHE CB C 13 34.867 0.035 . 1 . . . . 150 PHE CB . 17770 1 167 . 1 1 36 36 PHE N N 15 120.951 0.000 . 1 . . . . 150 PHE N . 17770 1 168 . 1 1 37 37 ARG H H 1 6.831 0.000 . 1 . . . . 151 ARG H . 17770 1 169 . 1 1 37 37 ARG C C 13 176.117 0.000 . 1 . . . . 151 ARG C . 17770 1 170 . 1 1 37 37 ARG CA C 13 56.818 0.010 . 1 . . . . 151 ARG CA . 17770 1 171 . 1 1 37 37 ARG CB C 13 28.523 0.011 . 1 . . . . 151 ARG CB . 17770 1 172 . 1 1 37 37 ARG N N 15 116.377 0.000 . 1 . . . . 151 ARG N . 17770 1 173 . 1 1 38 38 ASP H H 1 7.150 0.000 . 1 . . . . 152 ASP H . 17770 1 174 . 1 1 38 38 ASP C C 13 176.945 0.000 . 1 . . . . 152 ASP C . 17770 1 175 . 1 1 38 38 ASP CA C 13 54.240 0.031 . 1 . . . . 152 ASP CA . 17770 1 176 . 1 1 38 38 ASP CB C 13 40.207 0.000 . 1 . . . . 152 ASP CB . 17770 1 177 . 1 1 38 38 ASP N N 15 117.287 0.000 . 1 . . . . 152 ASP N . 17770 1 178 . 1 1 39 39 PHE H H 1 6.840 0.000 . 1 . . . . 153 PHE H . 17770 1 179 . 1 1 39 39 PHE C C 13 177.720 0.000 . 1 . . . . 153 PHE C . 17770 1 180 . 1 1 39 39 PHE CA C 13 52.813 0.019 . 1 . . . . 153 PHE CA . 17770 1 181 . 1 1 39 39 PHE CB C 13 36.869 0.057 . 1 . . . . 153 PHE CB . 17770 1 182 . 1 1 39 39 PHE N N 15 119.467 0.000 . 1 . . . . 153 PHE N . 17770 1 183 . 1 1 40 40 ARG H H 1 10.087 0.000 . 1 . . . . 154 ARG H . 17770 1 184 . 1 1 40 40 ARG CA C 13 56.086 0.000 . 1 . . . . 154 ARG CA . 17770 1 185 . 1 1 40 40 ARG CB C 13 27.316 0.000 . 1 . . . . 154 ARG CB . 17770 1 186 . 1 1 40 40 ARG N N 15 127.740 0.000 . 1 . . . . 154 ARG N . 17770 1 187 . 1 1 42 42 PRO C C 13 175.249 0.000 . 1 . . . . 156 PRO C . 17770 1 188 . 1 1 42 42 PRO CA C 13 62.288 0.000 . 1 . . . . 156 PRO CA . 17770 1 189 . 1 1 42 42 PRO CB C 13 31.177 0.000 . 1 . . . . 156 PRO CB . 17770 1 190 . 1 1 43 43 VAL H H 1 6.783 0.000 . 1 . . . . 157 VAL H . 17770 1 191 . 1 1 43 43 VAL C C 13 174.369 0.000 . 1 . . . . 157 VAL C . 17770 1 192 . 1 1 43 43 VAL CA C 13 62.445 0.050 . 1 . . . . 157 VAL CA . 17770 1 193 . 1 1 43 43 VAL CB C 13 32.919 0.002 . 1 . . . . 157 VAL CB . 17770 1 194 . 1 1 43 43 VAL N N 15 124.214 0.000 . 1 . . . . 157 VAL N . 17770 1 195 . 1 1 44 44 ARG H H 1 8.892 0.000 . 1 . . . . 158 ARG H . 17770 1 196 . 1 1 44 44 ARG C C 13 175.302 0.000 . 1 . . . . 158 ARG C . 17770 1 197 . 1 1 44 44 ARG CA C 13 55.558 0.017 . 1 . . . . 158 ARG CA . 17770 1 198 . 1 1 44 44 ARG CB C 13 31.094 0.014 . 1 . . . . 158 ARG CB . 17770 1 199 . 1 1 44 44 ARG N N 15 127.786 0.000 . 1 . . . . 158 ARG N . 17770 1 200 . 1 1 45 45 VAL H H 1 7.732 0.000 . 1 . . . . 159 VAL H . 17770 1 201 . 1 1 45 45 VAL C C 13 175.131 0.000 . 1 . . . . 159 VAL C . 17770 1 202 . 1 1 45 45 VAL CA C 13 60.886 0.007 . 1 . . . . 159 VAL CA . 17770 1 203 . 1 1 45 45 VAL CB C 13 32.407 0.019 . 1 . . . . 159 VAL CB . 17770 1 204 . 1 1 45 45 VAL N N 15 119.098 0.000 . 1 . . . . 159 VAL N . 17770 1 205 . 1 1 46 46 ASP H H 1 8.424 0.000 . 1 . . . . 160 ASP H . 17770 1 206 . 1 1 46 46 ASP C C 13 176.629 0.000 . 1 . . . . 160 ASP C . 17770 1 207 . 1 1 46 46 ASP CA C 13 53.526 0.021 . 1 . . . . 160 ASP CA . 17770 1 208 . 1 1 46 46 ASP CB C 13 40.867 0.007 . 1 . . . . 160 ASP CB . 17770 1 209 . 1 1 46 46 ASP N N 15 124.643 0.000 . 1 . . . . 160 ASP N . 17770 1 210 . 1 1 47 47 GLY H H 1 8.395 0.000 . 1 . . . . 161 GLY H . 17770 1 211 . 1 1 47 47 GLY C C 13 174.710 0.000 . 1 . . . . 161 GLY C . 17770 1 212 . 1 1 47 47 GLY CA C 13 45.113 0.017 . 1 . . . . 161 GLY CA . 17770 1 213 . 1 1 47 47 GLY N N 15 110.751 0.000 . 1 . . . . 161 GLY N . 17770 1 214 . 1 1 48 48 SER H H 1 8.393 0.000 . 1 . . . . 162 SER H . 17770 1 215 . 1 1 48 48 SER C C 13 175.197 0.000 . 1 . . . . 162 SER C . 17770 1 216 . 1 1 48 48 SER CA C 13 58.547 0.000 . 1 . . . . 162 SER CA . 17770 1 217 . 1 1 48 48 SER CB C 13 62.987 0.000 . 1 . . . . 162 SER CB . 17770 1 218 . 1 1 48 48 SER N N 15 116.513 0.000 . 1 . . . . 162 SER N . 17770 1 219 . 1 1 49 49 THR H H 1 8.131 0.000 . 1 . . . . 163 THR H . 17770 1 220 . 1 1 49 49 THR C C 13 175.276 0.000 . 1 . . . . 163 THR C . 17770 1 221 . 1 1 49 49 THR CA C 13 61.757 0.021 . 1 . . . . 163 THR CA . 17770 1 222 . 1 1 49 49 THR CB C 13 68.926 0.004 . 1 . . . . 163 THR CB . 17770 1 223 . 1 1 49 49 THR N N 15 115.127 0.000 . 1 . . . . 163 THR N . 17770 1 224 . 1 1 50 50 GLY H H 1 8.324 0.000 . 1 . . . . 164 GLY H . 17770 1 225 . 1 1 50 50 GLY CA C 13 44.966 0.000 . 1 . . . . 164 GLY CA . 17770 1 226 . 1 1 50 50 GLY N N 15 111.470 0.000 . 1 . . . . 164 GLY N . 17770 1 227 . 1 1 51 51 SER H H 1 8.084 0.000 . 1 . . . . 212 SER H . 17770 1 228 . 1 1 51 51 SER C C 13 174.618 0.000 . 1 . . . . 212 SER C . 17770 1 229 . 1 1 51 51 SER CA C 13 57.776 0.028 . 1 . . . . 212 SER CA . 17770 1 230 . 1 1 51 51 SER CB C 13 63.058 0.000 . 1 . . . . 212 SER CB . 17770 1 231 . 1 1 51 51 SER N N 15 115.938 0.000 . 1 . . . . 212 SER N . 17770 1 232 . 1 1 52 52 VAL H H 1 8.108 0.000 . 1 . . . . 213 VAL H . 17770 1 233 . 1 1 52 52 VAL C C 13 177.773 0.000 . 1 . . . . 213 VAL C . 17770 1 234 . 1 1 52 52 VAL CA C 13 61.979 0.017 . 1 . . . . 213 VAL CA . 17770 1 235 . 1 1 52 52 VAL CB C 13 31.424 0.011 . 1 . . . . 213 VAL CB . 17770 1 236 . 1 1 52 52 VAL N N 15 121.521 0.000 . 1 . . . . 213 VAL N . 17770 1 237 . 1 1 53 53 THR H H 1 8.049 0.000 . 1 . . . . 214 THR H . 17770 1 238 . 1 1 53 53 THR C C 13 174.408 0.000 . 1 . . . . 214 THR C . 17770 1 239 . 1 1 53 53 THR CA C 13 61.224 0.000 . 1 . . . . 214 THR CA . 17770 1 240 . 1 1 53 53 THR CB C 13 68.828 0.036 . 1 . . . . 214 THR CB . 17770 1 241 . 1 1 53 53 THR N N 15 117.274 0.000 . 1 . . . . 214 THR N . 17770 1 242 . 1 1 54 54 LEU H H 1 8.101 0.000 . 1 . . . . 215 LEU H . 17770 1 243 . 1 1 54 54 LEU C C 13 176.748 0.000 . 1 . . . . 215 LEU C . 17770 1 244 . 1 1 54 54 LEU CA C 13 54.886 0.000 . 1 . . . . 215 LEU CA . 17770 1 245 . 1 1 54 54 LEU CB C 13 41.103 0.024 . 1 . . . . 215 LEU CB . 17770 1 246 . 1 1 54 54 LEU N N 15 124.349 0.000 . 1 . . . . 215 LEU N . 17770 1 247 . 1 1 55 55 ASP H H 1 8.188 0.000 . 1 . . . . 216 ASP H . 17770 1 248 . 1 1 55 55 ASP C C 13 175.749 0.000 . 1 . . . . 216 ASP C . 17770 1 249 . 1 1 55 55 ASP CA C 13 53.904 0.033 . 1 . . . . 216 ASP CA . 17770 1 250 . 1 1 55 55 ASP CB C 13 40.066 0.000 . 1 . . . . 216 ASP CB . 17770 1 251 . 1 1 55 55 ASP N N 15 120.623 0.000 . 1 . . . . 216 ASP N . 17770 1 252 . 1 1 56 56 LEU H H 1 7.944 0.000 . 1 . . . . 217 LEU H . 17770 1 253 . 1 1 56 56 LEU C C 13 177.129 0.000 . 1 . . . . 217 LEU C . 17770 1 254 . 1 1 56 56 LEU CA C 13 54.346 0.045 . 1 . . . . 217 LEU CA . 17770 1 255 . 1 1 56 56 LEU CB C 13 41.145 0.017 . 1 . . . . 217 LEU CB . 17770 1 256 . 1 1 56 56 LEU N N 15 122.555 0.000 . 1 . . . . 217 LEU N . 17770 1 257 . 1 1 57 57 SER H H 1 8.302 0.000 . 1 . . . . 218 SER H . 17770 1 258 . 1 1 57 57 SER CA C 13 55.854 0.000 . 1 . . . . 218 SER CA . 17770 1 259 . 1 1 57 57 SER CB C 13 62.701 0.000 . 1 . . . . 218 SER CB . 17770 1 260 . 1 1 57 57 SER N N 15 117.839 0.000 . 1 . . . . 218 SER N . 17770 1 261 . 1 1 58 58 PRO C C 13 177.037 0.000 . 1 . . . . 219 PRO C . 17770 1 262 . 1 1 58 58 PRO CA C 13 63.303 0.000 . 1 . . . . 219 PRO CA . 17770 1 263 . 1 1 58 58 PRO CB C 13 30.982 0.000 . 1 . . . . 219 PRO CB . 17770 1 264 . 1 1 59 59 LEU H H 1 8.268 0.000 . 1 . . . . 220 LEU H . 17770 1 265 . 1 1 59 59 LEU C C 13 180.612 0.000 . 1 . . . . 220 LEU C . 17770 1 266 . 1 1 59 59 LEU CA C 13 53.269 0.015 . 1 . . . . 220 LEU CA . 17770 1 267 . 1 1 59 59 LEU CB C 13 38.366 0.000 . 1 . . . . 220 LEU CB . 17770 1 268 . 1 1 59 59 LEU N N 15 119.832 0.000 . 1 . . . . 220 LEU N . 17770 1 269 . 1 1 60 60 SER H H 1 7.927 0.000 . 1 . . . . 221 SER H . 17770 1 270 . 1 1 60 60 SER C C 13 176.787 0.000 . 1 . . . . 221 SER C . 17770 1 271 . 1 1 60 60 SER CA C 13 61.537 0.005 . 1 . . . . 221 SER CA . 17770 1 272 . 1 1 60 60 SER CB C 13 62.120 0.016 . 1 . . . . 221 SER CB . 17770 1 273 . 1 1 60 60 SER N N 15 117.248 0.000 . 1 . . . . 221 SER N . 17770 1 274 . 1 1 61 61 MET H H 1 7.797 0.000 . 1 . . . . 222 MET H . 17770 1 275 . 1 1 61 61 MET C C 13 175.998 0.000 . 1 . . . . 222 MET C . 17770 1 276 . 1 1 61 61 MET CA C 13 52.840 0.015 . 1 . . . . 222 MET CA . 17770 1 277 . 1 1 61 61 MET CB C 13 30.317 0.000 . 1 . . . . 222 MET CB . 17770 1 278 . 1 1 61 61 MET N N 15 118.951 0.000 . 1 . . . . 222 MET N . 17770 1 279 . 1 1 62 62 LEU H H 1 7.752 0.000 . 1 . . . . 223 LEU H . 17770 1 280 . 1 1 62 62 LEU CA C 13 59.267 0.000 . 1 . . . . 223 LEU CA . 17770 1 281 . 1 1 62 62 LEU CB C 13 38.948 0.000 . 1 . . . . 223 LEU CB . 17770 1 282 . 1 1 62 62 LEU N N 15 121.562 0.000 . 1 . . . . 223 LEU N . 17770 1 283 . 1 1 63 63 PRO C C 13 177.562 0.000 . 1 . . . . 224 PRO C . 17770 1 284 . 1 1 63 63 PRO CA C 13 65.839 0.000 . 1 . . . . 224 PRO CA . 17770 1 285 . 1 1 63 63 PRO CB C 13 30.091 0.000 . 1 . . . . 224 PRO CB . 17770 1 286 . 1 1 64 64 HIS H H 1 7.891 0.000 . 1 . . . . 225 HIS H . 17770 1 287 . 1 1 64 64 HIS C C 13 177.181 0.000 . 1 . . . . 225 HIS C . 17770 1 288 . 1 1 64 64 HIS CA C 13 60.160 0.016 . 1 . . . . 225 HIS CA . 17770 1 289 . 1 1 64 64 HIS CB C 13 28.506 0.042 . 1 . . . . 225 HIS CB . 17770 1 290 . 1 1 64 64 HIS N N 15 114.079 0.000 . 1 . . . . 225 HIS N . 17770 1 291 . 1 1 65 65 LEU H H 1 8.158 0.000 . 1 . . . . 226 LEU H . 17770 1 292 . 1 1 65 65 LEU C C 13 179.192 0.000 . 1 . . . . 226 LEU C . 17770 1 293 . 1 1 65 65 LEU CA C 13 56.802 0.022 . 1 . . . . 226 LEU CA . 17770 1 294 . 1 1 65 65 LEU CB C 13 39.234 0.000 . 1 . . . . 226 LEU CB . 17770 1 295 . 1 1 65 65 LEU N N 15 114.659 0.000 . 1 . . . . 226 LEU N . 17770 1 296 . 1 1 66 66 ALA H H 1 9.491 0.000 . 1 . . . . 227 ALA H . 17770 1 297 . 1 1 66 66 ALA C C 13 179.455 0.000 . 1 . . . . 227 ALA C . 17770 1 298 . 1 1 66 66 ALA CA C 13 55.231 0.007 . 1 . . . . 227 ALA CA . 17770 1 299 . 1 1 66 66 ALA CB C 13 17.335 0.000 . 1 . . . . 227 ALA CB . 17770 1 300 . 1 1 66 66 ALA N N 15 122.584 0.000 . 1 . . . . 227 ALA N . 17770 1 301 . 1 1 67 67 ASP H H 1 7.719 0.000 . 1 . . . . 228 ASP H . 17770 1 302 . 1 1 67 67 ASP C C 13 178.312 0.000 . 1 . . . . 228 ASP C . 17770 1 303 . 1 1 67 67 ASP CA C 13 56.837 0.000 . 1 . . . . 228 ASP CA . 17770 1 304 . 1 1 67 67 ASP CB C 13 37.950 0.000 . 1 . . . . 228 ASP CB . 17770 1 305 . 1 1 67 67 ASP N N 15 121.578 0.000 . 1 . . . . 228 ASP N . 17770 1 306 . 1 1 68 68 LEU H H 1 7.620 0.000 . 1 . . . . 229 LEU H . 17770 1 307 . 1 1 68 68 LEU C C 13 180.480 0.000 . 1 . . . . 229 LEU C . 17770 1 308 . 1 1 68 68 LEU CA C 13 56.778 0.015 . 1 . . . . 229 LEU CA . 17770 1 309 . 1 1 68 68 LEU CB C 13 39.006 0.001 . 1 . . . . 229 LEU CB . 17770 1 310 . 1 1 68 68 LEU N N 15 123.905 0.000 . 1 . . . . 229 LEU N . 17770 1 311 . 1 1 69 69 VAL H H 1 8.524 0.000 . 1 . . . . 230 VAL H . 17770 1 312 . 1 1 69 69 VAL C C 13 176.117 0.000 . 1 . . . . 230 VAL C . 17770 1 313 . 1 1 69 69 VAL CA C 13 66.926 0.010 . 1 . . . . 230 VAL CA . 17770 1 314 . 1 1 69 69 VAL CB C 13 29.872 0.019 . 1 . . . . 230 VAL CB . 17770 1 315 . 1 1 69 69 VAL N N 15 123.617 0.000 . 1 . . . . 230 VAL N . 17770 1 316 . 1 1 70 70 SER H H 1 8.608 0.000 . 1 . . . . 231 SER H . 17770 1 317 . 1 1 70 70 SER C C 13 176.616 0.000 . 1 . . . . 231 SER C . 17770 1 318 . 1 1 70 70 SER CA C 13 62.362 0.000 . 1 . . . . 231 SER CA . 17770 1 319 . 1 1 70 70 SER CB C 13 62.951 0.017 . 1 . . . . 231 SER CB . 17770 1 320 . 1 1 70 70 SER N N 15 117.960 0.000 . 1 . . . . 231 SER N . 17770 1 321 . 1 1 71 71 TYR H H 1 8.015 0.000 . 1 . . . . 232 TYR H . 17770 1 322 . 1 1 71 71 TYR C C 13 177.576 0.000 . 1 . . . . 232 TYR C . 17770 1 323 . 1 1 71 71 TYR CA C 13 60.132 0.015 . 1 . . . . 232 TYR CA . 17770 1 324 . 1 1 71 71 TYR CB C 13 38.611 0.000 . 1 . . . . 232 TYR CB . 17770 1 325 . 1 1 71 71 TYR N N 15 119.886 0.000 . 1 . . . . 232 TYR N . 17770 1 326 . 1 1 72 72 SER H H 1 7.969 0.000 . 1 . . . . 233 SER H . 17770 1 327 . 1 1 72 72 SER C C 13 174.947 0.000 . 1 . . . . 233 SER C . 17770 1 328 . 1 1 72 72 SER CA C 13 62.186 0.027 . 1 . . . . 233 SER CA . 17770 1 329 . 1 1 72 72 SER CB C 13 61.296 0.009 . 1 . . . . 233 SER CB . 17770 1 330 . 1 1 72 72 SER N N 15 114.434 0.000 . 1 . . . . 233 SER N . 17770 1 331 . 1 1 73 73 ILE H H 1 8.850 0.000 . 1 . . . . 234 ILE H . 17770 1 332 . 1 1 73 73 ILE C C 13 177.037 0.000 . 1 . . . . 234 ILE C . 17770 1 333 . 1 1 73 73 ILE CA C 13 65.673 0.004 . 1 . . . . 234 ILE CA . 17770 1 334 . 1 1 73 73 ILE CB C 13 36.137 0.000 . 1 . . . . 234 ILE CB . 17770 1 335 . 1 1 73 73 ILE N N 15 123.469 0.000 . 1 . . . . 234 ILE N . 17770 1 336 . 1 1 74 74 GLN H H 1 7.258 0.000 . 1 . . . . 235 GLN H . 17770 1 337 . 1 1 74 74 GLN C C 13 179.205 0.000 . 1 . . . . 235 GLN C . 17770 1 338 . 1 1 74 74 GLN CA C 13 59.548 0.015 . 1 . . . . 235 GLN CA . 17770 1 339 . 1 1 74 74 GLN CB C 13 27.325 0.016 . 1 . . . . 235 GLN CB . 17770 1 340 . 1 1 74 74 GLN N N 15 116.892 0.000 . 1 . . . . 235 GLN N . 17770 1 341 . 1 1 75 75 LYS H H 1 7.403 0.000 . 1 . . . . 236 LYS H . 17770 1 342 . 1 1 75 75 LYS C C 13 177.891 0.000 . 1 . . . . 236 LYS C . 17770 1 343 . 1 1 75 75 LYS CA C 13 56.637 0.003 . 1 . . . . 236 LYS CA . 17770 1 344 . 1 1 75 75 LYS CB C 13 28.890 0.001 . 1 . . . . 236 LYS CB . 17770 1 345 . 1 1 75 75 LYS N N 15 119.250 0.000 . 1 . . . . 236 LYS N . 17770 1 346 . 1 1 76 76 VAL H H 1 8.506 0.000 . 1 . . . . 237 VAL H . 17770 1 347 . 1 1 76 76 VAL C C 13 177.930 0.000 . 1 . . . . 237 VAL C . 17770 1 348 . 1 1 76 76 VAL CA C 13 66.072 0.013 . 1 . . . . 237 VAL CA . 17770 1 349 . 1 1 76 76 VAL CB C 13 30.285 0.066 . 1 . . . . 237 VAL CB . 17770 1 350 . 1 1 76 76 VAL N N 15 121.185 0.000 . 1 . . . . 237 VAL N . 17770 1 351 . 1 1 77 77 ILE H H 1 8.233 0.000 . 1 . . . . 238 ILE H . 17770 1 352 . 1 1 77 77 ILE C C 13 177.116 0.000 . 1 . . . . 238 ILE C . 17770 1 353 . 1 1 77 77 ILE CA C 13 65.612 0.043 . 1 . . . . 238 ILE CA . 17770 1 354 . 1 1 77 77 ILE CB C 13 36.818 0.035 . 1 . . . . 238 ILE CB . 17770 1 355 . 1 1 77 77 ILE N N 15 119.972 0.000 . 1 . . . . 238 ILE N . 17770 1 356 . 1 1 78 78 GLY H H 1 7.473 0.000 . 1 . . . . 239 GLY H . 17770 1 357 . 1 1 78 78 GLY C C 13 175.591 0.000 . 1 . . . . 239 GLY C . 17770 1 358 . 1 1 78 78 GLY CA C 13 46.712 0.010 . 1 . . . . 239 GLY CA . 17770 1 359 . 1 1 78 78 GLY N N 15 105.015 0.000 . 1 . . . . 239 GLY N . 17770 1 360 . 1 1 79 79 PHE H H 1 8.211 0.000 . 1 . . . . 240 PHE H . 17770 1 361 . 1 1 79 79 PHE C C 13 176.051 0.000 . 1 . . . . 240 PHE C . 17770 1 362 . 1 1 79 79 PHE CA C 13 60.824 0.000 . 1 . . . . 240 PHE CA . 17770 1 363 . 1 1 79 79 PHE CB C 13 38.306 0.000 . 1 . . . . 240 PHE CB . 17770 1 364 . 1 1 79 79 PHE N N 15 123.239 0.000 . 1 . . . . 240 PHE N . 17770 1 365 . 1 1 80 80 ALA H H 1 8.858 0.000 . 1 . . . . 241 ALA H . 17770 1 366 . 1 1 80 80 ALA C C 13 178.561 0.000 . 1 . . . . 241 ALA C . 17770 1 367 . 1 1 80 80 ALA CA C 13 53.081 0.010 . 1 . . . . 241 ALA CA . 17770 1 368 . 1 1 80 80 ALA CB C 13 17.549 0.000 . 1 . . . . 241 ALA CB . 17770 1 369 . 1 1 80 80 ALA N N 15 120.524 0.000 . 1 . . . . 241 ALA N . 17770 1 370 . 1 1 81 81 LYS H H 1 7.510 0.000 . 1 . . . . 242 LYS H . 17770 1 371 . 1 1 81 81 LYS C C 13 177.838 0.000 . 1 . . . . 242 LYS C . 17770 1 372 . 1 1 81 81 LYS CA C 13 58.427 0.003 . 1 . . . . 242 LYS CA . 17770 1 373 . 1 1 81 81 LYS CB C 13 31.364 0.048 . 1 . . . . 242 LYS CB . 17770 1 374 . 1 1 81 81 LYS N N 15 110.058 0.000 . 1 . . . . 242 LYS N . 17770 1 375 . 1 1 82 82 MET H H 1 7.326 0.000 . 1 . . . . 243 MET H . 17770 1 376 . 1 1 82 82 MET C C 13 176.524 0.000 . 1 . . . . 243 MET C . 17770 1 377 . 1 1 82 82 MET CA C 13 53.686 0.000 . 1 . . . . 243 MET CA . 17770 1 378 . 1 1 82 82 MET CB C 13 31.555 0.000 . 1 . . . . 243 MET CB . 17770 1 379 . 1 1 82 82 MET N N 15 116.722 0.000 . 1 . . . . 243 MET N . 17770 1 380 . 1 1 83 83 ILE H H 1 7.478 0.000 . 1 . . . . 244 ILE H . 17770 1 381 . 1 1 83 83 ILE CA C 13 60.144 0.000 . 1 . . . . 244 ILE CA . 17770 1 382 . 1 1 83 83 ILE CB C 13 37.522 0.000 . 1 . . . . 244 ILE CB . 17770 1 383 . 1 1 83 83 ILE N N 15 123.056 0.000 . 1 . . . . 244 ILE N . 17770 1 384 . 1 1 84 84 PRO C C 13 175.644 0.000 . 1 . . . . 245 PRO C . 17770 1 385 . 1 1 84 84 PRO CA C 13 64.332 0.000 . 1 . . . . 245 PRO CA . 17770 1 386 . 1 1 84 84 PRO CB C 13 30.211 0.000 . 1 . . . . 245 PRO CB . 17770 1 387 . 1 1 85 85 GLY H H 1 8.569 0.000 . 1 . . . . 246 GLY H . 17770 1 388 . 1 1 85 85 GLY C C 13 175.473 0.000 . 1 . . . . 246 GLY C . 17770 1 389 . 1 1 85 85 GLY CA C 13 44.909 0.008 . 1 . . . . 246 GLY CA . 17770 1 390 . 1 1 85 85 GLY N N 15 114.306 0.000 . 1 . . . . 246 GLY N . 17770 1 391 . 1 1 86 86 PHE H H 1 8.344 0.000 . 1 . . . . 247 PHE H . 17770 1 392 . 1 1 86 86 PHE C C 13 176.826 0.000 . 1 . . . . 247 PHE C . 17770 1 393 . 1 1 86 86 PHE CA C 13 61.884 0.014 . 1 . . . . 247 PHE CA . 17770 1 394 . 1 1 86 86 PHE CB C 13 40.262 0.055 . 1 . . . . 247 PHE CB . 17770 1 395 . 1 1 86 86 PHE N N 15 123.897 0.000 . 1 . . . . 247 PHE N . 17770 1 396 . 1 1 87 87 ARG H H 1 8.167 0.000 . 1 . . . . 248 ARG H . 17770 1 397 . 1 1 87 87 ARG C C 13 175.788 0.000 . 1 . . . . 248 ARG C . 17770 1 398 . 1 1 87 87 ARG CA C 13 56.384 0.010 . 1 . . . . 248 ARG CA . 17770 1 399 . 1 1 87 87 ARG CB C 13 28.221 0.032 . 1 . . . . 248 ARG CB . 17770 1 400 . 1 1 87 87 ARG N N 15 111.225 0.000 . 1 . . . . 248 ARG N . 17770 1 401 . 1 1 88 88 ASP H H 1 7.390 0.000 . 1 . . . . 249 ASP H . 17770 1 402 . 1 1 88 88 ASP C C 13 176.997 0.000 . 1 . . . . 249 ASP C . 17770 1 403 . 1 1 88 88 ASP CA C 13 54.587 0.000 . 1 . . . . 249 ASP CA . 17770 1 404 . 1 1 88 88 ASP CB C 13 40.077 0.000 . 1 . . . . 249 ASP CB . 17770 1 405 . 1 1 88 88 ASP N N 15 118.335 0.000 . 1 . . . . 249 ASP N . 17770 1 406 . 1 1 89 89 LEU H H 1 6.963 0.000 . 1 . . . . 250 LEU H . 17770 1 407 . 1 1 89 89 LEU C C 13 178.193 0.000 . 1 . . . . 250 LEU C . 17770 1 408 . 1 1 89 89 LEU CA C 13 53.695 0.018 . 1 . . . . 250 LEU CA . 17770 1 409 . 1 1 89 89 LEU CB C 13 41.588 0.000 . 1 . . . . 250 LEU CB . 17770 1 410 . 1 1 89 89 LEU N N 15 120.196 0.000 . 1 . . . . 250 LEU N . 17770 1 411 . 1 1 90 90 THR H H 1 9.508 0.000 . 1 . . . . 251 THR H . 17770 1 412 . 1 1 90 90 THR C C 13 176.143 0.000 . 1 . . . . 251 THR C . 17770 1 413 . 1 1 90 90 THR CA C 13 61.424 0.000 . 1 . . . . 251 THR CA . 17770 1 414 . 1 1 90 90 THR CB C 13 70.058 0.000 . 1 . . . . 251 THR CB . 17770 1 415 . 1 1 90 90 THR N N 15 113.936 0.000 . 1 . . . . 251 THR N . 17770 1 416 . 1 1 91 91 SER H H 1 8.874 0.000 . 1 . . . . 252 SER H . 17770 1 417 . 1 1 91 91 SER C C 13 176.090 0.000 . 1 . . . . 252 SER C . 17770 1 418 . 1 1 91 91 SER CA C 13 61.424 0.000 . 1 . . . . 252 SER CA . 17770 1 419 . 1 1 91 91 SER CB C 13 70.058 0.000 . 1 . . . . 252 SER CB . 17770 1 420 . 1 1 91 91 SER N N 15 118.017 0.000 . 1 . . . . 252 SER N . 17770 1 421 . 1 1 92 92 ASP H H 1 7.880 0.000 . 1 . . . . 253 ASP H . 17770 1 422 . 1 1 92 92 ASP C C 13 178.298 0.000 . 1 . . . . 253 ASP C . 17770 1 423 . 1 1 92 92 ASP CA C 13 56.969 0.023 . 1 . . . . 253 ASP CA . 17770 1 424 . 1 1 92 92 ASP CB C 13 39.518 0.017 . 1 . . . . 253 ASP CB . 17770 1 425 . 1 1 92 92 ASP N N 15 117.515 0.000 . 1 . . . . 253 ASP N . 17770 1 426 . 1 1 93 93 ASP H H 1 7.365 0.000 . 1 . . . . 254 ASP H . 17770 1 427 . 1 1 93 93 ASP C C 13 178.298 0.000 . 1 . . . . 254 ASP C . 17770 1 428 . 1 1 93 93 ASP CA C 13 56.812 0.017 . 1 . . . . 254 ASP CA . 17770 1 429 . 1 1 93 93 ASP CB C 13 38.852 0.000 . 1 . . . . 254 ASP CB . 17770 1 430 . 1 1 93 93 ASP N N 15 120.102 0.000 . 1 . . . . 254 ASP N . 17770 1 431 . 1 1 94 94 GLN H H 1 8.226 0.000 . 1 . . . . 255 GLN H . 17770 1 432 . 1 1 94 94 GLN C C 13 178.482 0.000 . 1 . . . . 255 GLN C . 17770 1 433 . 1 1 94 94 GLN CA C 13 59.524 0.008 . 1 . . . . 255 GLN CA . 17770 1 434 . 1 1 94 94 GLN CB C 13 27.908 0.000 . 1 . . . . 255 GLN CB . 17770 1 435 . 1 1 94 94 GLN N N 15 119.580 0.000 . 1 . . . . 255 GLN N . 17770 1 436 . 1 1 95 95 ILE H H 1 7.991 0.000 . 1 . . . . 256 ILE H . 17770 1 437 . 1 1 95 95 ILE C C 13 178.075 0.000 . 1 . . . . 256 ILE C . 17770 1 438 . 1 1 95 95 ILE CA C 13 65.123 0.039 . 1 . . . . 256 ILE CA . 17770 1 439 . 1 1 95 95 ILE CB C 13 36.703 0.000 . 1 . . . . 256 ILE CB . 17770 1 440 . 1 1 95 95 ILE N N 15 117.305 0.000 . 1 . . . . 256 ILE N . 17770 1 441 . 1 1 96 96 VAL H H 1 7.933 0.000 . 1 . . . . 257 VAL H . 17770 1 442 . 1 1 96 96 VAL C C 13 180.480 0.000 . 1 . . . . 257 VAL C . 17770 1 443 . 1 1 96 96 VAL CA C 13 66.072 0.013 . 1 . . . . 257 VAL CA . 17770 1 444 . 1 1 96 96 VAL CB C 13 30.470 0.000 . 1 . . . . 257 VAL CB . 17770 1 445 . 1 1 96 96 VAL N N 15 119.962 0.000 . 1 . . . . 257 VAL N . 17770 1 446 . 1 1 97 97 LEU H H 1 8.542 0.000 . 1 . . . . 258 LEU H . 17770 1 447 . 1 1 97 97 LEU C C 13 181.243 0.000 . 1 . . . . 258 LEU C . 17770 1 448 . 1 1 97 97 LEU CA C 13 57.418 0.000 . 1 . . . . 258 LEU CA . 17770 1 449 . 1 1 97 97 LEU CB C 13 39.125 0.005 . 1 . . . . 258 LEU CB . 17770 1 450 . 1 1 97 97 LEU N N 15 121.132 0.000 . 1 . . . . 258 LEU N . 17770 1 451 . 1 1 98 98 LEU H H 1 8.373 0.000 . 1 . . . . 259 LEU H . 17770 1 452 . 1 1 98 98 LEU C C 13 178.443 0.000 . 1 . . . . 259 LEU C . 17770 1 453 . 1 1 98 98 LEU CA C 13 56.901 0.077 . 1 . . . . 259 LEU CA . 17770 1 454 . 1 1 98 98 LEU CB C 13 41.180 0.000 . 1 . . . . 259 LEU CB . 17770 1 455 . 1 1 98 98 LEU N N 15 122.816 0.000 . 1 . . . . 259 LEU N . 17770 1 456 . 1 1 99 99 LYS H H 1 9.051 0.000 . 1 . . . . 260 LYS H . 17770 1 457 . 1 1 99 99 LYS C C 13 179.127 0.000 . 1 . . . . 260 LYS C . 17770 1 458 . 1 1 99 99 LYS CA C 13 60.483 0.032 . 1 . . . . 260 LYS CA . 17770 1 459 . 1 1 99 99 LYS CB C 13 31.426 0.000 . 1 . . . . 260 LYS CB . 17770 1 460 . 1 1 99 99 LYS N N 15 118.220 0.000 . 1 . . . . 260 LYS N . 17770 1 461 . 1 1 100 100 SER H H 1 7.883 0.000 . 1 . . . . 261 SER H . 17770 1 462 . 1 1 100 100 SER C C 13 173.974 0.000 . 1 . . . . 261 SER C . 17770 1 463 . 1 1 100 100 SER CA C 13 60.240 0.031 . 1 . . . . 261 SER CA . 17770 1 464 . 1 1 100 100 SER CB C 13 63.002 0.024 . 1 . . . . 261 SER CB . 17770 1 465 . 1 1 100 100 SER N N 15 110.334 0.000 . 1 . . . . 261 SER N . 17770 1 466 . 1 1 101 101 SER H H 1 7.307 0.000 . 1 . . . . 262 SER H . 17770 1 467 . 1 1 101 101 SER C C 13 177.326 0.000 . 1 . . . . 262 SER C . 17770 1 468 . 1 1 101 101 SER CA C 13 58.493 0.000 . 1 . . . . 262 SER CA . 17770 1 469 . 1 1 101 101 SER CB C 13 64.942 0.000 . 1 . . . . 262 SER CB . 17770 1 470 . 1 1 101 101 SER N N 15 109.402 0.000 . 1 . . . . 262 SER N . 17770 1 471 . 1 1 102 102 ALA H H 1 7.780 0.000 . 1 . . . . 263 ALA H . 17770 1 472 . 1 1 102 102 ALA C C 13 179.232 0.000 . 1 . . . . 263 ALA C . 17770 1 473 . 1 1 102 102 ALA CA C 13 56.929 0.000 . 1 . . . . 263 ALA CA . 17770 1 474 . 1 1 102 102 ALA CB C 13 16.671 0.000 . 1 . . . . 263 ALA CB . 17770 1 475 . 1 1 102 102 ALA N N 15 127.297 0.000 . 1 . . . . 263 ALA N . 17770 1 476 . 1 1 103 103 ILE H H 1 9.375 0.000 . 1 . . . . 264 ILE H . 17770 1 477 . 1 1 103 103 ILE C C 13 175.998 0.000 . 1 . . . . 264 ILE C . 17770 1 478 . 1 1 103 103 ILE CA C 13 59.482 0.020 . 1 . . . . 264 ILE CA . 17770 1 479 . 1 1 103 103 ILE CB C 13 36.210 0.000 . 1 . . . . 264 ILE CB . 17770 1 480 . 1 1 103 103 ILE N N 15 114.468 0.000 . 1 . . . . 264 ILE N . 17770 1 481 . 1 1 104 104 GLU H H 1 6.942 0.000 . 1 . . . . 265 GLU H . 17770 1 482 . 1 1 104 104 GLU C C 13 178.575 0.000 . 1 . . . . 265 GLU C . 17770 1 483 . 1 1 104 104 GLU CA C 13 58.117 0.000 . 1 . . . . 265 GLU CA . 17770 1 484 . 1 1 104 104 GLU CB C 13 29.024 0.000 . 1 . . . . 265 GLU CB . 17770 1 485 . 1 1 104 104 GLU N N 15 122.668 0.000 . 1 . . . . 265 GLU N . 17770 1 486 . 1 1 105 105 VAL H H 1 8.510 0.000 . 1 . . . . 266 VAL H . 17770 1 487 . 1 1 105 105 VAL C C 13 178.811 0.000 . 1 . . . . 266 VAL C . 17770 1 488 . 1 1 105 105 VAL CA C 13 65.254 0.080 . 1 . . . . 266 VAL CA . 17770 1 489 . 1 1 105 105 VAL CB C 13 29.980 0.000 . 1 . . . . 266 VAL CB . 17770 1 490 . 1 1 105 105 VAL N N 15 118.607 0.000 . 1 . . . . 266 VAL N . 17770 1 491 . 1 1 106 106 ILE H H 1 8.249 0.000 . 1 . . . . 267 ILE H . 17770 1 492 . 1 1 106 106 ILE C C 13 176.971 0.000 . 1 . . . . 267 ILE C . 17770 1 493 . 1 1 106 106 ILE CA C 13 65.308 0.049 . 1 . . . . 267 ILE CA . 17770 1 494 . 1 1 106 106 ILE CB C 13 36.000 0.000 . 1 . . . . 267 ILE CB . 17770 1 495 . 1 1 106 106 ILE N N 15 121.966 0.000 . 1 . . . . 267 ILE N . 17770 1 496 . 1 1 107 107 MET H H 1 8.277 0.000 . 1 . . . . 268 MET H . 17770 1 497 . 1 1 107 107 MET C C 13 179.994 0.000 . 1 . . . . 268 MET C . 17770 1 498 . 1 1 107 107 MET CA C 13 60.806 0.013 . 1 . . . . 268 MET CA . 17770 1 499 . 1 1 107 107 MET CB C 13 30.161 0.000 . 1 . . . . 268 MET CB . 17770 1 500 . 1 1 107 107 MET N N 15 119.899 0.000 . 1 . . . . 268 MET N . 17770 1 501 . 1 1 108 108 LEU H H 1 8.685 0.000 . 1 . . . . 269 LEU H . 17770 1 502 . 1 1 108 108 LEU C C 13 178.956 0.000 . 1 . . . . 269 LEU C . 17770 1 503 . 1 1 108 108 LEU CA C 13 58.613 0.003 . 1 . . . . 269 LEU CA . 17770 1 504 . 1 1 108 108 LEU CB C 13 42.034 0.000 . 1 . . . . 269 LEU CB . 17770 1 505 . 1 1 108 108 LEU N N 15 121.948 0.000 . 1 . . . . 269 LEU N . 17770 1 506 . 1 1 109 109 ARG H H 1 9.502 0.000 . 1 . . . . 270 ARG H . 17770 1 507 . 1 1 109 109 ARG C C 13 179.416 0.000 . 1 . . . . 270 ARG C . 17770 1 508 . 1 1 109 109 ARG CA C 13 56.949 0.002 . 1 . . . . 270 ARG CA . 17770 1 509 . 1 1 109 109 ARG CB C 13 27.494 0.044 . 1 . . . . 270 ARG CB . 17770 1 510 . 1 1 109 109 ARG N N 15 120.200 0.000 . 1 . . . . 270 ARG N . 17770 1 511 . 1 1 110 110 SER H H 1 8.335 0.000 . 1 . . . . 271 SER H . 17770 1 512 . 1 1 110 110 SER C C 13 175.552 0.000 . 1 . . . . 271 SER C . 17770 1 513 . 1 1 110 110 SER CA C 13 59.718 0.029 . 1 . . . . 271 SER CA . 17770 1 514 . 1 1 110 110 SER CB C 13 63.064 0.000 . 1 . . . . 271 SER CB . 17770 1 515 . 1 1 110 110 SER N N 15 118.576 0.000 . 1 . . . . 271 SER N . 17770 1 516 . 1 1 111 111 ASN H H 1 8.099 0.000 . 1 . . . . 272 ASN H . 17770 1 517 . 1 1 111 111 ASN C C 13 176.511 0.000 . 1 . . . . 272 ASN C . 17770 1 518 . 1 1 111 111 ASN CA C 13 56.505 0.032 . 1 . . . . 272 ASN CA . 17770 1 519 . 1 1 111 111 ASN CB C 13 41.645 0.000 . 1 . . . . 272 ASN CB . 17770 1 520 . 1 1 111 111 ASN N N 15 123.570 0.000 . 1 . . . . 272 ASN N . 17770 1 521 . 1 1 112 112 GLN H H 1 7.324 0.000 . 1 . . . . 273 GLN H . 17770 1 522 . 1 1 112 112 GLN C C 13 176.774 0.000 . 1 . . . . 273 GLN C . 17770 1 523 . 1 1 112 112 GLN CA C 13 57.995 0.000 . 1 . . . . 273 GLN CA . 17770 1 524 . 1 1 112 112 GLN CB C 13 27.144 0.000 . 1 . . . . 273 GLN CB . 17770 1 525 . 1 1 112 112 GLN N N 15 113.882 0.000 . 1 . . . . 273 GLN N . 17770 1 526 . 1 1 113 113 SER H H 1 7.918 0.000 . 1 . . . . 274 SER H . 17770 1 527 . 1 1 113 113 SER C C 13 175.460 0.000 . 1 . . . . 274 SER C . 17770 1 528 . 1 1 113 113 SER CA C 13 58.260 0.002 . 1 . . . . 274 SER CA . 17770 1 529 . 1 1 113 113 SER CB C 13 64.158 0.041 . 1 . . . . 274 SER CB . 17770 1 530 . 1 1 113 113 SER N N 15 112.335 0.000 . 1 . . . . 274 SER N . 17770 1 531 . 1 1 114 114 PHE H H 1 7.504 0.000 . 1 . . . . 275 PHE H . 17770 1 532 . 1 1 114 114 PHE C C 13 174.342 0.000 . 1 . . . . 275 PHE C . 17770 1 533 . 1 1 114 114 PHE CA C 13 58.921 0.011 . 1 . . . . 275 PHE CA . 17770 1 534 . 1 1 114 114 PHE CB C 13 38.920 0.000 . 1 . . . . 275 PHE CB . 17770 1 535 . 1 1 114 114 PHE N N 15 128.646 0.000 . 1 . . . . 275 PHE N . 17770 1 536 . 1 1 115 115 THR H H 1 8.447 0.000 . 1 . . . . 276 THR H . 17770 1 537 . 1 1 115 115 THR C C 13 173.514 0.000 . 1 . . . . 276 THR C . 17770 1 538 . 1 1 115 115 THR CA C 13 57.333 0.016 . 1 . . . . 276 THR CA . 17770 1 539 . 1 1 115 115 THR CB C 13 69.226 0.000 . 1 . . . . 276 THR CB . 17770 1 540 . 1 1 115 115 THR N N 15 122.084 0.000 . 1 . . . . 276 THR N . 17770 1 541 . 1 1 116 116 MET H H 1 8.692 0.000 . 1 . . . . 277 MET H . 17770 1 542 . 1 1 116 116 MET C C 13 176.629 0.000 . 1 . . . . 277 MET C . 17770 1 543 . 1 1 116 116 MET CA C 13 56.006 0.011 . 1 . . . . 277 MET CA . 17770 1 544 . 1 1 116 116 MET CB C 13 31.784 0.076 . 1 . . . . 277 MET CB . 17770 1 545 . 1 1 116 116 MET N N 15 124.329 0.000 . 1 . . . . 277 MET N . 17770 1 546 . 1 1 117 117 ASP H H 1 8.296 0.000 . 1 . . . . 278 ASP H . 17770 1 547 . 1 1 117 117 ASP C C 13 176.866 0.000 . 1 . . . . 278 ASP C . 17770 1 548 . 1 1 117 117 ASP CA C 13 57.008 0.016 . 1 . . . . 278 ASP CA . 17770 1 549 . 1 1 117 117 ASP CB C 13 39.074 0.000 . 1 . . . . 278 ASP CB . 17770 1 550 . 1 1 117 117 ASP N N 15 120.292 0.000 . 1 . . . . 278 ASP N . 17770 1 551 . 1 1 118 118 ASP H H 1 6.775 0.000 . 1 . . . . 279 ASP H . 17770 1 552 . 1 1 118 118 ASP C C 13 175.118 0.000 . 1 . . . . 279 ASP C . 17770 1 553 . 1 1 118 118 ASP CA C 13 52.227 0.013 . 1 . . . . 279 ASP CA . 17770 1 554 . 1 1 118 118 ASP CB C 13 39.719 0.000 . 1 . . . . 279 ASP CB . 17770 1 555 . 1 1 118 118 ASP N N 15 113.075 0.000 . 1 . . . . 279 ASP N . 17770 1 556 . 1 1 119 119 MET H H 1 7.350 0.000 . 1 . . . . 280 MET H . 17770 1 557 . 1 1 119 119 MET C C 13 172.305 0.000 . 1 . . . . 280 MET C . 17770 1 558 . 1 1 119 119 MET CA C 13 55.009 0.032 . 1 . . . . 280 MET CA . 17770 1 559 . 1 1 119 119 MET CB C 13 27.550 0.000 . 1 . . . . 280 MET CB . 17770 1 560 . 1 1 119 119 MET N N 15 116.609 0.000 . 1 . . . . 280 MET N . 17770 1 561 . 1 1 120 120 SER H H 1 6.799 0.000 . 1 . . . . 281 SER H . 17770 1 562 . 1 1 120 120 SER C C 13 171.517 0.000 . 1 . . . . 281 SER C . 17770 1 563 . 1 1 120 120 SER CA C 13 55.925 0.007 . 1 . . . . 281 SER CA . 17770 1 564 . 1 1 120 120 SER CB C 13 66.128 0.000 . 1 . . . . 281 SER CB . 17770 1 565 . 1 1 120 120 SER N N 15 109.792 0.000 . 1 . . . . 281 SER N . 17770 1 566 . 1 1 121 121 TRP H H 1 9.290 0.000 . 1 . . . . 282 TRP H . 17770 1 567 . 1 1 121 121 TRP C C 13 174.579 0.000 . 1 . . . . 282 TRP C . 17770 1 568 . 1 1 121 121 TRP CA C 13 58.910 0.001 . 1 . . . . 282 TRP CA . 17770 1 569 . 1 1 121 121 TRP CB C 13 29.295 0.000 . 1 . . . . 282 TRP CB . 17770 1 570 . 1 1 121 121 TRP N N 15 121.043 0.000 . 1 . . . . 282 TRP N . 17770 1 571 . 1 1 122 122 ASP H H 1 8.439 0.000 . 1 . . . . 283 ASP H . 17770 1 572 . 1 1 122 122 ASP C C 13 175.354 0.000 . 1 . . . . 283 ASP C . 17770 1 573 . 1 1 122 122 ASP CA C 13 52.702 0.000 . 1 . . . . 283 ASP CA . 17770 1 574 . 1 1 122 122 ASP CB C 13 40.939 0.072 . 1 . . . . 283 ASP CB . 17770 1 575 . 1 1 122 122 ASP N N 15 123.178 0.000 . 1 . . . . 283 ASP N . 17770 1 576 . 1 1 123 123 CYS H H 1 8.164 0.000 . 1 . . . . 284 CYS H . 17770 1 577 . 1 1 123 123 CYS C C 13 175.617 0.000 . 1 . . . . 284 CYS C . 17770 1 578 . 1 1 123 123 CYS CA C 13 57.553 0.010 . 1 . . . . 284 CYS CA . 17770 1 579 . 1 1 123 123 CYS CB C 13 25.689 0.016 . 1 . . . . 284 CYS CB . 17770 1 580 . 1 1 123 123 CYS N N 15 123.874 0.000 . 1 . . . . 284 CYS N . 17770 1 581 . 1 1 124 124 GLY H H 1 7.846 0.000 . 1 . . . . 285 GLY H . 17770 1 582 . 1 1 124 124 GLY C C 13 173.961 0.000 . 1 . . . . 285 GLY C . 17770 1 583 . 1 1 124 124 GLY CA C 13 46.347 0.016 . 1 . . . . 285 GLY CA . 17770 1 584 . 1 1 124 124 GLY N N 15 104.530 0.000 . 1 . . . . 285 GLY N . 17770 1 585 . 1 1 125 125 SER H H 1 7.277 0.000 . 1 . . . . 286 SER H . 17770 1 586 . 1 1 125 125 SER C C 13 174.158 0.000 . 1 . . . . 286 SER C . 17770 1 587 . 1 1 125 125 SER CA C 13 56.271 0.030 . 1 . . . . 286 SER CA . 17770 1 588 . 1 1 125 125 SER CB C 13 64.104 0.014 . 1 . . . . 286 SER CB . 17770 1 589 . 1 1 125 125 SER N N 15 112.269 0.000 . 1 . . . . 286 SER N . 17770 1 590 . 1 1 126 126 GLN H H 1 8.575 0.000 . 1 . . . . 287 GLN H . 17770 1 591 . 1 1 126 126 GLN C C 13 177.181 0.000 . 1 . . . . 287 GLN C . 17770 1 592 . 1 1 126 126 GLN CA C 13 58.202 0.024 . 1 . . . . 287 GLN CA . 17770 1 593 . 1 1 126 126 GLN CB C 13 27.280 0.000 . 1 . . . . 287 GLN CB . 17770 1 594 . 1 1 126 126 GLN N N 15 121.095 0.000 . 1 . . . . 287 GLN N . 17770 1 595 . 1 1 127 127 ASP H H 1 7.741 0.000 . 1 . . . . 288 ASP H . 17770 1 596 . 1 1 127 127 ASP C C 13 176.642 0.000 . 1 . . . . 288 ASP C . 17770 1 597 . 1 1 127 127 ASP CA C 13 55.773 0.016 . 1 . . . . 288 ASP CA . 17770 1 598 . 1 1 127 127 ASP CB C 13 39.057 0.089 . 1 . . . . 288 ASP CB . 17770 1 599 . 1 1 127 127 ASP N N 15 115.313 0.000 . 1 . . . . 288 ASP N . 17770 1 600 . 1 1 128 128 TYR H H 1 6.623 0.000 . 1 . . . . 289 TYR H . 17770 1 601 . 1 1 128 128 TYR C C 13 171.609 0.000 . 1 . . . . 289 TYR C . 17770 1 602 . 1 1 128 128 TYR CA C 13 52.179 0.030 . 1 . . . . 289 TYR CA . 17770 1 603 . 1 1 128 128 TYR CB C 13 36.069 0.035 . 1 . . . . 289 TYR CB . 17770 1 604 . 1 1 128 128 TYR N N 15 119.758 0.000 . 1 . . . . 289 TYR N . 17770 1 605 . 1 1 129 129 LYS H H 1 5.858 0.000 . 1 . . . . 290 LYS H . 17770 1 606 . 1 1 129 129 LYS C C 13 175.486 0.000 . 1 . . . . 290 LYS C . 17770 1 607 . 1 1 129 129 LYS CA C 13 53.760 0.018 . 1 . . . . 290 LYS CA . 17770 1 608 . 1 1 129 129 LYS CB C 13 32.386 0.000 . 1 . . . . 290 LYS CB . 17770 1 609 . 1 1 129 129 LYS N N 15 120.097 0.000 . 1 . . . . 290 LYS N . 17770 1 610 . 1 1 130 130 TYR H H 1 9.059 0.000 . 1 . . . . 291 TYR H . 17770 1 611 . 1 1 130 130 TYR C C 13 175.341 0.000 . 1 . . . . 291 TYR C . 17770 1 612 . 1 1 130 130 TYR CA C 13 55.117 0.022 . 1 . . . . 291 TYR CA . 17770 1 613 . 1 1 130 130 TYR CB C 13 39.384 0.038 . 1 . . . . 291 TYR CB . 17770 1 614 . 1 1 130 130 TYR N N 15 125.662 0.000 . 1 . . . . 291 TYR N . 17770 1 615 . 1 1 131 131 ASP H H 1 8.762 0.000 . 1 . . . . 292 ASP H . 17770 1 616 . 1 1 131 131 ASP C C 13 177.024 0.000 . 1 . . . . 292 ASP C . 17770 1 617 . 1 1 131 131 ASP CA C 13 50.854 0.028 . 1 . . . . 292 ASP CA . 17770 1 618 . 1 1 131 131 ASP CB C 13 42.788 0.038 . 1 . . . . 292 ASP CB . 17770 1 619 . 1 1 131 131 ASP N N 15 123.716 0.000 . 1 . . . . 292 ASP N . 17770 1 620 . 1 1 132 132 VAL H H 1 8.333 0.000 . 1 . . . . 293 VAL H . 17770 1 621 . 1 1 132 132 VAL C C 13 177.957 0.000 . 1 . . . . 293 VAL C . 17770 1 622 . 1 1 132 132 VAL CA C 13 65.914 0.017 . 1 . . . . 293 VAL CA . 17770 1 623 . 1 1 132 132 VAL CB C 13 30.674 0.000 . 1 . . . . 293 VAL CB . 17770 1 624 . 1 1 132 132 VAL N N 15 113.356 0.000 . 1 . . . . 293 VAL N . 17770 1 625 . 1 1 133 133 THR H H 1 7.874 0.000 . 1 . . . . 294 THR H . 17770 1 626 . 1 1 133 133 THR C C 13 177.194 0.000 . 1 . . . . 294 THR C . 17770 1 627 . 1 1 133 133 THR CA C 13 65.282 0.003 . 1 . . . . 294 THR CA . 17770 1 628 . 1 1 133 133 THR CB C 13 67.273 0.028 . 1 . . . . 294 THR CB . 17770 1 629 . 1 1 133 133 THR N N 15 117.299 0.000 . 1 . . . . 294 THR N . 17770 1 630 . 1 1 134 134 ASP H H 1 8.248 0.000 . 1 . . . . 295 ASP H . 17770 1 631 . 1 1 134 134 ASP C C 13 180.257 0.000 . 1 . . . . 295 ASP C . 17770 1 632 . 1 1 134 134 ASP CA C 13 57.854 0.016 . 1 . . . . 295 ASP CA . 17770 1 633 . 1 1 134 134 ASP CB C 13 40.665 0.000 . 1 . . . . 295 ASP CB . 17770 1 634 . 1 1 134 134 ASP N N 15 124.141 0.000 . 1 . . . . 295 ASP N . 17770 1 635 . 1 1 135 135 VAL H H 1 7.573 0.000 . 1 . . . . 296 VAL H . 17770 1 636 . 1 1 135 135 VAL C C 13 179.587 0.000 . 1 . . . . 296 VAL C . 17770 1 637 . 1 1 135 135 VAL CA C 13 65.850 0.051 . 1 . . . . 296 VAL CA . 17770 1 638 . 1 1 135 135 VAL CB C 13 29.801 0.000 . 1 . . . . 296 VAL CB . 17770 1 639 . 1 1 135 135 VAL N N 15 116.134 0.000 . 1 . . . . 296 VAL N . 17770 1 640 . 1 1 136 136 SER H H 1 8.043 0.000 . 1 . . . . 297 SER H . 17770 1 641 . 1 1 136 136 SER C C 13 177.865 0.000 . 1 . . . . 297 SER C . 17770 1 642 . 1 1 136 136 SER CA C 13 60.371 0.032 . 1 . . . . 297 SER CA . 17770 1 643 . 1 1 136 136 SER CB C 13 61.931 0.013 . 1 . . . . 297 SER CB . 17770 1 644 . 1 1 136 136 SER N N 15 118.201 0.000 . 1 . . . . 297 SER N . 17770 1 645 . 1 1 137 137 LYS H H 1 7.758 0.000 . 1 . . . . 298 LYS H . 17770 1 646 . 1 1 137 137 LYS C C 13 175.236 0.000 . 1 . . . . 298 LYS C . 17770 1 647 . 1 1 137 137 LYS CA C 13 56.809 0.015 . 1 . . . . 298 LYS CA . 17770 1 648 . 1 1 137 137 LYS CB C 13 30.896 0.014 . 1 . . . . 298 LYS CB . 17770 1 649 . 1 1 137 137 LYS N N 15 122.171 0.000 . 1 . . . . 298 LYS N . 17770 1 650 . 1 1 138 138 ALA H H 1 7.516 0.000 . 1 . . . . 299 ALA H . 17770 1 651 . 1 1 138 138 ALA C C 13 173.672 0.000 . 1 . . . . 299 ALA C . 17770 1 652 . 1 1 138 138 ALA CA C 13 50.694 0.007 . 1 . . . . 299 ALA CA . 17770 1 653 . 1 1 138 138 ALA CB C 13 18.904 0.000 . 1 . . . . 299 ALA CB . 17770 1 654 . 1 1 138 138 ALA N N 15 121.227 0.000 . 1 . . . . 299 ALA N . 17770 1 655 . 1 1 139 139 GLY H H 1 7.453 0.000 . 1 . . . . 300 GLY H . 17770 1 656 . 1 1 139 139 GLY C C 13 180.283 0.000 . 1 . . . . 300 GLY C . 17770 1 657 . 1 1 139 139 GLY CA C 13 44.579 0.000 . 1 . . . . 300 GLY CA . 17770 1 658 . 1 1 139 139 GLY N N 15 99.882 0.000 . 1 . . . . 300 GLY N . 17770 1 659 . 1 1 140 140 HIS H H 1 6.890 0.000 . 1 . . . . 301 HIS H . 17770 1 660 . 1 1 140 140 HIS N N 15 116.037 0.000 . 1 . . . . 301 HIS N . 17770 1 661 . 1 1 144 144 LEU C C 13 176.117 0.000 . 1 . . . . 305 LEU C . 17770 1 662 . 1 1 144 144 LEU CA C 13 55.042 0.000 . 1 . . . . 305 LEU CA . 17770 1 663 . 1 1 145 145 ILE H H 1 8.122 0.000 . 1 . . . . 306 ILE H . 17770 1 664 . 1 1 145 145 ILE C C 13 176.117 0.000 . 1 . . . . 306 ILE C . 17770 1 665 . 1 1 145 145 ILE CA C 13 65.993 0.031 . 1 . . . . 306 ILE CA . 17770 1 666 . 1 1 145 145 ILE CB C 13 38.719 0.000 . 1 . . . . 306 ILE CB . 17770 1 667 . 1 1 145 145 ILE N N 15 117.288 0.000 . 1 . . . . 306 ILE N . 17770 1 668 . 1 1 146 146 GLU H H 1 8.853 0.000 . 1 . . . . 307 GLU H . 17770 1 669 . 1 1 146 146 GLU CA C 13 61.193 0.000 . 1 . . . . 307 GLU CA . 17770 1 670 . 1 1 146 146 GLU CB C 13 25.428 0.000 . 1 . . . . 307 GLU CB . 17770 1 671 . 1 1 146 146 GLU N N 15 117.070 0.000 . 1 . . . . 307 GLU N . 17770 1 672 . 1 1 147 147 PRO C C 13 179.324 0.000 . 1 . . . . 308 PRO C . 17770 1 673 . 1 1 147 147 PRO CA C 13 65.052 0.000 . 1 . . . . 308 PRO CA . 17770 1 674 . 1 1 147 147 PRO CB C 13 29.209 0.000 . 1 . . . . 308 PRO CB . 17770 1 675 . 1 1 148 148 LEU H H 1 7.953 0.000 . 1 . . . . 309 LEU H . 17770 1 676 . 1 1 148 148 LEU C C 13 177.746 0.000 . 1 . . . . 309 LEU C . 17770 1 677 . 1 1 148 148 LEU CA C 13 57.948 0.016 . 1 . . . . 309 LEU CA . 17770 1 678 . 1 1 148 148 LEU CB C 13 40.522 0.035 . 1 . . . . 309 LEU CB . 17770 1 679 . 1 1 148 148 LEU N N 15 122.803 0.000 . 1 . . . . 309 LEU N . 17770 1 680 . 1 1 149 149 ILE H H 1 8.591 0.000 . 1 . . . . 310 ILE H . 17770 1 681 . 1 1 149 149 ILE C C 13 177.838 0.000 . 1 . . . . 310 ILE C . 17770 1 682 . 1 1 149 149 ILE CA C 13 62.842 0.000 . 1 . . . . 310 ILE CA . 17770 1 683 . 1 1 149 149 ILE CB C 13 34.697 0.000 . 1 . . . . 310 ILE CB . 17770 1 684 . 1 1 149 149 ILE N N 15 122.385 0.000 . 1 . . . . 310 ILE N . 17770 1 685 . 1 1 150 150 LYS H H 1 8.053 0.000 . 1 . . . . 311 LYS H . 17770 1 686 . 1 1 150 150 LYS C C 13 179.928 0.000 . 1 . . . . 311 LYS C . 17770 1 687 . 1 1 150 150 LYS CA C 13 59.443 0.046 . 1 . . . . 311 LYS CA . 17770 1 688 . 1 1 150 150 LYS CB C 13 31.346 0.000 . 1 . . . . 311 LYS CB . 17770 1 689 . 1 1 150 150 LYS N N 15 119.333 0.000 . 1 . . . . 311 LYS N . 17770 1 690 . 1 1 151 151 PHE H H 1 8.212 0.000 . 1 . . . . 312 PHE H . 17770 1 691 . 1 1 151 151 PHE C C 13 176.274 0.000 . 1 . . . . 312 PHE C . 17770 1 692 . 1 1 151 151 PHE CA C 13 60.594 0.038 . 1 . . . . 312 PHE CA . 17770 1 693 . 1 1 151 151 PHE CB C 13 38.049 0.000 . 1 . . . . 312 PHE CB . 17770 1 694 . 1 1 151 151 PHE N N 15 121.573 0.000 . 1 . . . . 312 PHE N . 17770 1 695 . 1 1 152 152 GLN H H 1 7.909 0.000 . 1 . . . . 313 GLN H . 17770 1 696 . 1 1 152 152 GLN C C 13 178.811 0.000 . 1 . . . . 313 GLN C . 17770 1 697 . 1 1 152 152 GLN CA C 13 56.583 0.036 . 1 . . . . 313 GLN CA . 17770 1 698 . 1 1 152 152 GLN CB C 13 23.411 0.005 . 1 . . . . 313 GLN CB . 17770 1 699 . 1 1 152 152 GLN N N 15 118.794 0.000 . 1 . . . . 313 GLN N . 17770 1 700 . 1 1 153 153 VAL H H 1 8.133 0.000 . 1 . . . . 314 VAL H . 17770 1 701 . 1 1 153 153 VAL C C 13 177.497 0.000 . 1 . . . . 314 VAL C . 17770 1 702 . 1 1 153 153 VAL CA C 13 65.805 0.027 . 1 . . . . 314 VAL CA . 17770 1 703 . 1 1 153 153 VAL CB C 13 31.081 0.001 . 1 . . . . 314 VAL CB . 17770 1 704 . 1 1 153 153 VAL N N 15 120.209 0.000 . 1 . . . . 314 VAL N . 17770 1 705 . 1 1 154 154 GLY H H 1 7.942 0.000 . 1 . . . . 315 GLY H . 17770 1 706 . 1 1 154 154 GLY C C 13 176.577 0.000 . 1 . . . . 315 GLY C . 17770 1 707 . 1 1 154 154 GLY CA C 13 46.347 0.017 . 1 . . . . 315 GLY CA . 17770 1 708 . 1 1 154 154 GLY N N 15 105.674 0.000 . 1 . . . . 315 GLY N . 17770 1 709 . 1 1 155 155 LEU H H 1 8.105 0.000 . 1 . . . . 316 LEU H . 17770 1 710 . 1 1 155 155 LEU C C 13 180.020 0.000 . 1 . . . . 316 LEU C . 17770 1 711 . 1 1 155 155 LEU CA C 13 56.580 0.033 . 1 . . . . 316 LEU CA . 17770 1 712 . 1 1 155 155 LEU CB C 13 40.667 0.065 . 1 . . . . 316 LEU CB . 17770 1 713 . 1 1 155 155 LEU N N 15 121.369 0.000 . 1 . . . . 316 LEU N . 17770 1 714 . 1 1 156 156 LYS H H 1 8.313 0.000 . 1 . . . . 317 LYS H . 17770 1 715 . 1 1 156 156 LYS C C 13 180.651 0.000 . 1 . . . . 317 LYS C . 17770 1 716 . 1 1 156 156 LYS CA C 13 57.255 0.031 . 1 . . . . 317 LYS CA . 17770 1 717 . 1 1 156 156 LYS CB C 13 30.808 0.008 . 1 . . . . 317 LYS CB . 17770 1 718 . 1 1 156 156 LYS N N 15 123.129 0.000 . 1 . . . . 317 LYS N . 17770 1 719 . 1 1 157 157 LYS H H 1 8.013 0.000 . 1 . . . . 318 LYS H . 17770 1 720 . 1 1 157 157 LYS C C 13 177.497 0.000 . 1 . . . . 318 LYS C . 17770 1 721 . 1 1 157 157 LYS CA C 13 57.980 0.013 . 1 . . . . 318 LYS CA . 17770 1 722 . 1 1 157 157 LYS CB C 13 31.400 0.035 . 1 . . . . 318 LYS CB . 17770 1 723 . 1 1 157 157 LYS N N 15 116.206 0.000 . 1 . . . . 318 LYS N . 17770 1 724 . 1 1 158 158 LEU H H 1 7.174 0.000 . 1 . . . . 319 LEU H . 17770 1 725 . 1 1 158 158 LEU C C 13 177.076 0.000 . 1 . . . . 319 LEU C . 17770 1 726 . 1 1 158 158 LEU CA C 13 55.436 0.004 . 1 . . . . 319 LEU CA . 17770 1 727 . 1 1 158 158 LEU CB C 13 39.677 0.000 . 1 . . . . 319 LEU CB . 17770 1 728 . 1 1 158 158 LEU N N 15 116.473 0.000 . 1 . . . . 319 LEU N . 17770 1 729 . 1 1 159 159 ASN H H 1 7.875 0.000 . 1 . . . . 320 ASN H . 17770 1 730 . 1 1 159 159 ASN C C 13 174.816 0.000 . 1 . . . . 320 ASN C . 17770 1 731 . 1 1 159 159 ASN CA C 13 53.254 0.032 . 1 . . . . 320 ASN CA . 17770 1 732 . 1 1 159 159 ASN CB C 13 36.551 0.000 . 1 . . . . 320 ASN CB . 17770 1 733 . 1 1 159 159 ASN N N 15 114.797 0.000 . 1 . . . . 320 ASN N . 17770 1 734 . 1 1 160 160 LEU H H 1 8.538 0.000 . 1 . . . . 321 LEU H . 17770 1 735 . 1 1 160 160 LEU C C 13 180.309 0.000 . 1 . . . . 321 LEU C . 17770 1 736 . 1 1 160 160 LEU CA C 13 55.101 0.006 . 1 . . . . 321 LEU CA . 17770 1 737 . 1 1 160 160 LEU CB C 13 39.725 0.000 . 1 . . . . 321 LEU CB . 17770 1 738 . 1 1 160 160 LEU N N 15 115.965 0.000 . 1 . . . . 321 LEU N . 17770 1 739 . 1 1 161 161 HIS H H 1 9.161 0.000 . 1 . . . . 322 HIS H . 17770 1 740 . 1 1 161 161 HIS C C 13 177.733 0.000 . 1 . . . . 322 HIS C . 17770 1 741 . 1 1 161 161 HIS CA C 13 53.934 0.000 . 1 . . . . 322 HIS CA . 17770 1 742 . 1 1 161 161 HIS CB C 13 30.867 0.000 . 1 . . . . 322 HIS CB . 17770 1 743 . 1 1 161 161 HIS N N 15 122.753 0.000 . 1 . . . . 322 HIS N . 17770 1 744 . 1 1 162 162 GLU H H 1 9.440 0.000 . 1 . . . . 323 GLU H . 17770 1 745 . 1 1 162 162 GLU C C 13 177.838 0.000 . 1 . . . . 323 GLU C . 17770 1 746 . 1 1 162 162 GLU CA C 13 60.146 0.030 . 1 . . . . 323 GLU CA . 17770 1 747 . 1 1 162 162 GLU CB C 13 28.380 0.000 . 1 . . . . 323 GLU CB . 17770 1 748 . 1 1 162 162 GLU N N 15 128.639 0.000 . 1 . . . . 323 GLU N . 17770 1 749 . 1 1 163 163 GLU H H 1 11.201 0.000 . 1 . . . . 324 GLU H . 17770 1 750 . 1 1 163 163 GLU C C 13 178.062 0.000 . 1 . . . . 324 GLU C . 17770 1 751 . 1 1 163 163 GLU CA C 13 61.348 0.031 . 1 . . . . 324 GLU CA . 17770 1 752 . 1 1 163 163 GLU CB C 13 28.192 0.049 . 1 . . . . 324 GLU CB . 17770 1 753 . 1 1 163 163 GLU N N 15 118.340 0.000 . 1 . . . . 324 GLU N . 17770 1 754 . 1 1 164 164 GLU H H 1 6.485 0.000 . 1 . . . . 325 GLU H . 17770 1 755 . 1 1 164 164 GLU C C 13 177.076 0.000 . 1 . . . . 325 GLU C . 17770 1 756 . 1 1 164 164 GLU CA C 13 57.394 0.046 . 1 . . . . 325 GLU CA . 17770 1 757 . 1 1 164 164 GLU CB C 13 28.056 0.021 . 1 . . . . 325 GLU CB . 17770 1 758 . 1 1 164 164 GLU N N 15 113.560 0.000 . 1 . . . . 325 GLU N . 17770 1 759 . 1 1 165 165 HIS H H 1 8.026 0.000 . 1 . . . . 326 HIS H . 17770 1 760 . 1 1 165 165 HIS C C 13 177.668 0.000 . 1 . . . . 326 HIS C . 17770 1 761 . 1 1 165 165 HIS CA C 13 59.347 0.000 . 1 . . . . 326 HIS CA . 17770 1 762 . 1 1 165 165 HIS CB C 13 31.557 0.027 . 1 . . . . 326 HIS CB . 17770 1 763 . 1 1 165 165 HIS N N 15 120.435 0.000 . 1 . . . . 326 HIS N . 17770 1 764 . 1 1 166 166 VAL H H 1 8.470 0.000 . 1 . . . . 327 VAL H . 17770 1 765 . 1 1 166 166 VAL C C 13 178.680 0.000 . 1 . . . . 327 VAL C . 17770 1 766 . 1 1 166 166 VAL CA C 13 64.429 0.005 . 1 . . . . 327 VAL CA . 17770 1 767 . 1 1 166 166 VAL CB C 13 30.298 0.000 . 1 . . . . 327 VAL CB . 17770 1 768 . 1 1 166 166 VAL N N 15 111.616 0.000 . 1 . . . . 327 VAL N . 17770 1 769 . 1 1 167 167 LEU H H 1 7.225 0.000 . 1 . . . . 328 LEU H . 17770 1 770 . 1 1 167 167 LEU C C 13 177.930 0.000 . 1 . . . . 328 LEU C . 17770 1 771 . 1 1 167 167 LEU CA C 13 58.212 0.003 . 1 . . . . 328 LEU CA . 17770 1 772 . 1 1 167 167 LEU CB C 13 41.596 0.000 . 1 . . . . 328 LEU CB . 17770 1 773 . 1 1 167 167 LEU N N 15 121.702 0.000 . 1 . . . . 328 LEU N . 17770 1 774 . 1 1 168 168 LEU H H 1 8.229 0.000 . 1 . . . . 329 LEU H . 17770 1 775 . 1 1 168 168 LEU C C 13 178.285 0.000 . 1 . . . . 329 LEU C . 17770 1 776 . 1 1 168 168 LEU CA C 13 57.297 0.012 . 1 . . . . 329 LEU CA . 17770 1 777 . 1 1 168 168 LEU CB C 13 39.868 0.000 . 1 . . . . 329 LEU CB . 17770 1 778 . 1 1 168 168 LEU N N 15 120.000 0.000 . 1 . . . . 329 LEU N . 17770 1 779 . 1 1 169 169 MET H H 1 7.426 0.000 . 1 . . . . 330 MET H . 17770 1 780 . 1 1 169 169 MET C C 13 176.958 0.000 . 1 . . . . 330 MET C . 17770 1 781 . 1 1 169 169 MET CA C 13 59.862 0.022 . 1 . . . . 330 MET CA . 17770 1 782 . 1 1 169 169 MET CB C 13 33.644 0.000 . 1 . . . . 330 MET CB . 17770 1 783 . 1 1 169 169 MET N N 15 114.869 0.000 . 1 . . . . 330 MET N . 17770 1 784 . 1 1 170 170 ALA H H 1 7.711 0.000 . 1 . . . . 331 ALA H . 17770 1 785 . 1 1 170 170 ALA C C 13 178.088 0.000 . 1 . . . . 331 ALA C . 17770 1 786 . 1 1 170 170 ALA CA C 13 55.183 0.011 . 1 . . . . 331 ALA CA . 17770 1 787 . 1 1 170 170 ALA CB C 13 18.875 0.016 . 1 . . . . 331 ALA CB . 17770 1 788 . 1 1 170 170 ALA N N 15 119.040 0.000 . 1 . . . . 331 ALA N . 17770 1 789 . 1 1 171 171 ILE H H 1 8.541 0.000 . 1 . . . . 332 ILE H . 17770 1 790 . 1 1 171 171 ILE C C 13 175.998 0.000 . 1 . . . . 332 ILE C . 17770 1 791 . 1 1 171 171 ILE CA C 13 65.282 0.003 . 1 . . . . 332 ILE CA . 17770 1 792 . 1 1 171 171 ILE CB C 13 37.733 0.003 . 1 . . . . 332 ILE CB . 17770 1 793 . 1 1 171 171 ILE N N 15 118.696 0.000 . 1 . . . . 332 ILE N . 17770 1 794 . 1 1 172 172 CYS H H 1 7.718 0.000 . 1 . . . . 333 CYS H . 17770 1 795 . 1 1 172 172 CYS C C 13 177.168 0.000 . 1 . . . . 333 CYS C . 17770 1 796 . 1 1 172 172 CYS CA C 13 62.070 0.015 . 1 . . . . 333 CYS CA . 17770 1 797 . 1 1 172 172 CYS CB C 13 26.049 0.060 . 1 . . . . 333 CYS CB . 17770 1 798 . 1 1 172 172 CYS N N 15 117.585 0.000 . 1 . . . . 333 CYS N . 17770 1 799 . 1 1 173 173 ILE H H 1 7.250 0.000 . 1 . . . . 334 ILE H . 17770 1 800 . 1 1 173 173 ILE C C 13 177.904 0.000 . 1 . . . . 334 ILE C . 17770 1 801 . 1 1 173 173 ILE CA C 13 64.516 0.016 . 1 . . . . 334 ILE CA . 17770 1 802 . 1 1 173 173 ILE CB C 13 37.555 0.035 . 1 . . . . 334 ILE CB . 17770 1 803 . 1 1 173 173 ILE N N 15 118.125 0.000 . 1 . . . . 334 ILE N . 17770 1 804 . 1 1 174 174 VAL H H 1 7.738 0.000 . 1 . . . . 335 VAL H . 17770 1 805 . 1 1 174 174 VAL C C 13 172.962 0.000 . 1 . . . . 335 VAL C . 17770 1 806 . 1 1 174 174 VAL CA C 13 59.182 0.020 . 1 . . . . 335 VAL CA . 17770 1 807 . 1 1 174 174 VAL CB C 13 28.458 0.064 . 1 . . . . 335 VAL CB . 17770 1 808 . 1 1 174 174 VAL N N 15 116.592 0.000 . 1 . . . . 335 VAL N . 17770 1 809 . 1 1 175 175 SER H H 1 6.684 0.000 . 1 . . . . 336 SER H . 17770 1 810 . 1 1 175 175 SER CA C 13 54.327 0.000 . 1 . . . . 336 SER CA . 17770 1 811 . 1 1 175 175 SER CB C 13 64.057 0.000 . 1 . . . . 336 SER CB . 17770 1 812 . 1 1 175 175 SER N N 15 115.186 0.000 . 1 . . . . 336 SER N . 17770 1 813 . 1 1 176 176 PRO C C 13 174.855 0.000 . 1 . . . . 337 PRO C . 17770 1 814 . 1 1 176 176 PRO CA C 13 63.362 0.000 . 1 . . . . 337 PRO CA . 17770 1 815 . 1 1 176 176 PRO CB C 13 31.328 0.000 . 1 . . . . 337 PRO CB . 17770 1 816 . 1 1 177 177 ASP H H 1 8.373 0.000 . 1 . . . . 338 ASP H . 17770 1 817 . 1 1 177 177 ASP C C 13 176.209 0.000 . 1 . . . . 338 ASP C . 17770 1 818 . 1 1 177 177 ASP CA C 13 52.336 0.034 . 1 . . . . 338 ASP CA . 17770 1 819 . 1 1 177 177 ASP CB C 13 38.547 0.033 . 1 . . . . 338 ASP CB . 17770 1 820 . 1 1 177 177 ASP N N 15 116.124 0.000 . 1 . . . . 338 ASP N . 17770 1 821 . 1 1 178 178 ARG H H 1 6.804 0.000 . 1 . . . . 339 ARG H . 17770 1 822 . 1 1 178 178 ARG CA C 13 52.753 0.000 . 1 . . . . 339 ARG CA . 17770 1 823 . 1 1 178 178 ARG CB C 13 27.898 0.000 . 1 . . . . 339 ARG CB . 17770 1 824 . 1 1 178 178 ARG N N 15 119.124 0.000 . 1 . . . . 339 ARG N . 17770 1 825 . 1 1 179 179 PRO C C 13 177.392 0.000 . 1 . . . . 340 PRO C . 17770 1 826 . 1 1 179 179 PRO CA C 13 63.132 0.000 . 1 . . . . 340 PRO CA . 17770 1 827 . 1 1 179 179 PRO CB C 13 30.423 0.000 . 1 . . . . 340 PRO CB . 17770 1 828 . 1 1 180 180 GLY H H 1 8.542 0.000 . 1 . . . . 341 GLY H . 17770 1 829 . 1 1 180 180 GLY C C 13 175.078 0.000 . 1 . . . . 341 GLY C . 17770 1 830 . 1 1 180 180 GLY CA C 13 44.642 0.032 . 1 . . . . 341 GLY CA . 17770 1 831 . 1 1 180 180 GLY N N 15 110.133 0.000 . 1 . . . . 341 GLY N . 17770 1 832 . 1 1 181 181 VAL H H 1 6.920 0.000 . 1 . . . . 342 VAL H . 17770 1 833 . 1 1 181 181 VAL C C 13 176.196 0.000 . 1 . . . . 342 VAL C . 17770 1 834 . 1 1 181 181 VAL CA C 13 62.969 0.009 . 1 . . . . 342 VAL CA . 17770 1 835 . 1 1 181 181 VAL CB C 13 31.471 0.036 . 1 . . . . 342 VAL CB . 17770 1 836 . 1 1 181 181 VAL N N 15 121.816 0.000 . 1 . . . . 342 VAL N . 17770 1 837 . 1 1 182 182 GLN H H 1 11.657 0.000 . 1 . . . . 343 GLN H . 17770 1 838 . 1 1 182 182 GLN C C 13 177.273 0.000 . 1 . . . . 343 GLN C . 17770 1 839 . 1 1 182 182 GLN CA C 13 57.055 0.046 . 1 . . . . 343 GLN CA . 17770 1 840 . 1 1 182 182 GLN CB C 13 28.569 0.000 . 1 . . . . 343 GLN CB . 17770 1 841 . 1 1 182 182 GLN N N 15 132.717 0.000 . 1 . . . . 343 GLN N . 17770 1 842 . 1 1 183 183 ASP H H 1 9.450 0.000 . 1 . . . . 344 ASP H . 17770 1 843 . 1 1 183 183 ASP C C 13 175.420 0.000 . 1 . . . . 344 ASP C . 17770 1 844 . 1 1 183 183 ASP CA C 13 50.916 0.001 . 1 . . . . 344 ASP CA . 17770 1 845 . 1 1 183 183 ASP CB C 13 37.953 0.000 . 1 . . . . 344 ASP CB . 17770 1 846 . 1 1 183 183 ASP N N 15 124.740 0.000 . 1 . . . . 344 ASP N . 17770 1 847 . 1 1 184 184 ALA H H 1 7.762 0.000 . 1 . . . . 345 ALA H . 17770 1 848 . 1 1 184 184 ALA C C 13 179.679 0.000 . 1 . . . . 345 ALA C . 17770 1 849 . 1 1 184 184 ALA CA C 13 54.879 0.000 . 1 . . . . 345 ALA CA . 17770 1 850 . 1 1 184 184 ALA CB C 13 17.197 0.090 . 1 . . . . 345 ALA CB . 17770 1 851 . 1 1 184 184 ALA N N 15 124.330 0.000 . 1 . . . . 345 ALA N . 17770 1 852 . 1 1 185 185 LYS H H 1 8.306 0.000 . 1 . . . . 346 LYS H . 17770 1 853 . 1 1 185 185 LYS C C 13 179.508 0.000 . 1 . . . . 346 LYS C . 17770 1 854 . 1 1 185 185 LYS CA C 13 58.162 0.000 . 1 . . . . 346 LYS CA . 17770 1 855 . 1 1 185 185 LYS CB C 13 30.293 0.000 . 1 . . . . 346 LYS CB . 17770 1 856 . 1 1 185 185 LYS N N 15 116.583 0.000 . 1 . . . . 346 LYS N . 17770 1 857 . 1 1 186 186 LEU H H 1 7.407 0.000 . 1 . . . . 347 LEU H . 17770 1 858 . 1 1 186 186 LEU C C 13 178.561 0.000 . 1 . . . . 347 LEU C . 17770 1 859 . 1 1 186 186 LEU CA C 13 56.910 0.016 . 1 . . . . 347 LEU CA . 17770 1 860 . 1 1 186 186 LEU CB C 13 40.442 0.000 . 1 . . . . 347 LEU CB . 17770 1 861 . 1 1 186 186 LEU N N 15 123.170 0.000 . 1 . . . . 347 LEU N . 17770 1 862 . 1 1 187 187 VAL H H 1 7.525 0.000 . 1 . . . . 348 VAL H . 17770 1 863 . 1 1 187 187 VAL C C 13 177.405 0.000 . 1 . . . . 348 VAL C . 17770 1 864 . 1 1 187 187 VAL CA C 13 66.823 0.016 . 1 . . . . 348 VAL CA . 17770 1 865 . 1 1 187 187 VAL CB C 13 30.484 0.000 . 1 . . . . 348 VAL CB . 17770 1 866 . 1 1 187 187 VAL N N 15 117.804 0.000 . 1 . . . . 348 VAL N . 17770 1 867 . 1 1 188 188 GLU H H 1 8.635 0.000 . 1 . . . . 349 GLU H . 17770 1 868 . 1 1 188 188 GLU C C 13 176.958 0.000 . 1 . . . . 349 GLU C . 17770 1 869 . 1 1 188 188 GLU CA C 13 58.974 0.065 . 1 . . . . 349 GLU CA . 17770 1 870 . 1 1 188 188 GLU CB C 13 28.896 0.063 . 1 . . . . 349 GLU CB . 17770 1 871 . 1 1 188 188 GLU N N 15 119.669 0.000 . 1 . . . . 349 GLU N . 17770 1 872 . 1 1 189 189 ALA H H 1 7.682 0.000 . 1 . . . . 350 ALA H . 17770 1 873 . 1 1 189 189 ALA C C 13 181.532 0.000 . 1 . . . . 350 ALA C . 17770 1 874 . 1 1 189 189 ALA CA C 13 54.671 0.000 . 1 . . . . 350 ALA CA . 17770 1 875 . 1 1 189 189 ALA CB C 13 16.943 0.000 . 1 . . . . 350 ALA CB . 17770 1 876 . 1 1 189 189 ALA N N 15 121.304 0.000 . 1 . . . . 350 ALA N . 17770 1 877 . 1 1 190 190 ILE H H 1 7.855 0.000 . 1 . . . . 351 ILE H . 17770 1 878 . 1 1 190 190 ILE C C 13 178.667 0.000 . 1 . . . . 351 ILE C . 17770 1 879 . 1 1 190 190 ILE CA C 13 64.686 0.047 . 1 . . . . 351 ILE CA . 17770 1 880 . 1 1 190 190 ILE CB C 13 37.296 0.011 . 1 . . . . 351 ILE CB . 17770 1 881 . 1 1 190 190 ILE N N 15 119.588 0.000 . 1 . . . . 351 ILE N . 17770 1 882 . 1 1 191 191 GLN H H 1 8.745 0.000 . 1 . . . . 352 GLN H . 17770 1 883 . 1 1 191 191 GLN C C 13 178.995 0.000 . 1 . . . . 352 GLN C . 17770 1 884 . 1 1 191 191 GLN CA C 13 59.855 0.015 . 1 . . . . 352 GLN CA . 17770 1 885 . 1 1 191 191 GLN CB C 13 27.587 0.000 . 1 . . . . 352 GLN CB . 17770 1 886 . 1 1 191 191 GLN N N 15 121.972 0.000 . 1 . . . . 352 GLN N . 17770 1 887 . 1 1 192 192 ASP H H 1 9.365 0.000 . 1 . . . . 353 ASP H . 17770 1 888 . 1 1 192 192 ASP C C 13 178.693 0.000 . 1 . . . . 353 ASP C . 17770 1 889 . 1 1 192 192 ASP CA C 13 56.840 0.015 . 1 . . . . 353 ASP CA . 17770 1 890 . 1 1 192 192 ASP CB C 13 40.132 0.074 . 1 . . . . 353 ASP CB . 17770 1 891 . 1 1 192 192 ASP N N 15 120.070 0.000 . 1 . . . . 353 ASP N . 17770 1 892 . 1 1 193 193 ARG H H 1 7.465 0.000 . 1 . . . . 354 ARG H . 17770 1 893 . 1 1 193 193 ARG C C 13 181.098 0.000 . 1 . . . . 354 ARG C . 17770 1 894 . 1 1 193 193 ARG CA C 13 59.108 0.055 . 1 . . . . 354 ARG CA . 17770 1 895 . 1 1 193 193 ARG CB C 13 29.286 0.018 . 1 . . . . 354 ARG CB . 17770 1 896 . 1 1 193 193 ARG N N 15 120.042 0.000 . 1 . . . . 354 ARG N . 17770 1 897 . 1 1 194 194 LEU H H 1 7.965 0.000 . 1 . . . . 355 LEU H . 17770 1 898 . 1 1 194 194 LEU C C 13 178.588 0.000 . 1 . . . . 355 LEU C . 17770 1 899 . 1 1 194 194 LEU CA C 13 57.522 0.010 . 1 . . . . 355 LEU CA . 17770 1 900 . 1 1 194 194 LEU CB C 13 41.349 0.038 . 1 . . . . 355 LEU CB . 17770 1 901 . 1 1 194 194 LEU N N 15 121.670 0.000 . 1 . . . . 355 LEU N . 17770 1 902 . 1 1 195 195 SER H H 1 9.723 0.000 . 1 . . . . 356 SER H . 17770 1 903 . 1 1 195 195 SER C C 13 177.089 0.000 . 1 . . . . 356 SER C . 17770 1 904 . 1 1 195 195 SER CA C 13 61.779 0.001 . 1 . . . . 356 SER CA . 17770 1 905 . 1 1 195 195 SER CB C 13 61.244 0.000 . 1 . . . . 356 SER CB . 17770 1 906 . 1 1 195 195 SER N N 15 119.143 0.000 . 1 . . . . 356 SER N . 17770 1 907 . 1 1 196 196 ASN H H 1 8.689 0.000 . 1 . . . . 357 ASN H . 17770 1 908 . 1 1 196 196 ASN C C 13 178.745 0.000 . 1 . . . . 357 ASN C . 17770 1 909 . 1 1 196 196 ASN CA C 13 56.271 0.000 . 1 . . . . 357 ASN CA . 17770 1 910 . 1 1 196 196 ASN CB C 13 38.049 0.000 . 1 . . . . 357 ASN CB . 17770 1 911 . 1 1 196 196 ASN N N 15 120.945 0.000 . 1 . . . . 357 ASN N . 17770 1 912 . 1 1 197 197 THR H H 1 7.631 0.000 . 1 . . . . 358 THR H . 17770 1 913 . 1 1 197 197 THR C C 13 174.855 0.000 . 1 . . . . 358 THR C . 17770 1 914 . 1 1 197 197 THR CA C 13 68.253 0.016 . 1 . . . . 358 THR CA . 17770 1 915 . 1 1 197 197 THR CB C 13 66.576 0.017 . 1 . . . . 358 THR CB . 17770 1 916 . 1 1 197 197 THR N N 15 120.255 0.000 . 1 . . . . 358 THR N . 17770 1 917 . 1 1 198 198 LEU H H 1 8.369 0.000 . 1 . . . . 359 LEU H . 17770 1 918 . 1 1 198 198 LEU C C 13 177.234 0.000 . 1 . . . . 359 LEU C . 17770 1 919 . 1 1 198 198 LEU CA C 13 57.759 0.012 . 1 . . . . 359 LEU CA . 17770 1 920 . 1 1 198 198 LEU CB C 13 40.099 0.004 . 1 . . . . 359 LEU CB . 17770 1 921 . 1 1 198 198 LEU N N 15 121.990 0.000 . 1 . . . . 359 LEU N . 17770 1 922 . 1 1 199 199 GLN H H 1 8.601 0.000 . 1 . . . . 360 GLN H . 17770 1 923 . 1 1 199 199 GLN C C 13 178.837 0.000 . 1 . . . . 360 GLN C . 17770 1 924 . 1 1 199 199 GLN CA C 13 59.546 0.013 . 1 . . . . 360 GLN CA . 17770 1 925 . 1 1 199 199 GLN CB C 13 28.488 0.034 . 1 . . . . 360 GLN CB . 17770 1 926 . 1 1 199 199 GLN N N 15 117.115 0.000 . 1 . . . . 360 GLN N . 17770 1 927 . 1 1 200 200 THR H H 1 7.973 0.000 . 1 . . . . 361 THR H . 17770 1 928 . 1 1 200 200 THR C C 13 175.184 0.000 . 1 . . . . 361 THR C . 17770 1 929 . 1 1 200 200 THR CA C 13 66.668 0.009 . 1 . . . . 361 THR CA . 17770 1 930 . 1 1 200 200 THR CB C 13 67.792 0.004 . 1 . . . . 361 THR CB . 17770 1 931 . 1 1 200 200 THR N N 15 116.045 0.000 . 1 . . . . 361 THR N . 17770 1 932 . 1 1 201 201 TYR H H 1 8.932 0.000 . 1 . . . . 362 TYR H . 17770 1 933 . 1 1 201 201 TYR C C 13 177.010 0.000 . 1 . . . . 362 TYR C . 17770 1 934 . 1 1 201 201 TYR CA C 13 63.213 0.019 . 1 . . . . 362 TYR CA . 17770 1 935 . 1 1 201 201 TYR CB C 13 37.303 0.000 . 1 . . . . 362 TYR CB . 17770 1 936 . 1 1 201 201 TYR N N 15 124.316 0.000 . 1 . . . . 362 TYR N . 17770 1 937 . 1 1 202 202 ILE H H 1 8.503 0.000 . 1 . . . . 363 ILE H . 17770 1 938 . 1 1 202 202 ILE C C 13 177.970 0.000 . 1 . . . . 363 ILE C . 17770 1 939 . 1 1 202 202 ILE CA C 13 65.003 0.016 . 1 . . . . 363 ILE CA . 17770 1 940 . 1 1 202 202 ILE CB C 13 37.648 0.000 . 1 . . . . 363 ILE CB . 17770 1 941 . 1 1 202 202 ILE N N 15 119.278 0.000 . 1 . . . . 363 ILE N . 17770 1 942 . 1 1 203 203 ARG H H 1 7.420 0.000 . 1 . . . . 364 ARG H . 17770 1 943 . 1 1 203 203 ARG C C 13 178.667 0.000 . 1 . . . . 364 ARG C . 17770 1 944 . 1 1 203 203 ARG CA C 13 58.225 0.016 . 1 . . . . 364 ARG CA . 17770 1 945 . 1 1 203 203 ARG CB C 13 29.542 0.000 . 1 . . . . 364 ARG CB . 17770 1 946 . 1 1 203 203 ARG N N 15 115.719 0.000 . 1 . . . . 364 ARG N . 17770 1 947 . 1 1 204 204 CYS H H 1 8.003 0.000 . 1 . . . . 365 CYS H . 17770 1 948 . 1 1 204 204 CYS CA C 13 61.009 0.000 . 1 . . . . 365 CYS CA . 17770 1 949 . 1 1 204 204 CYS CB C 13 28.422 0.000 . 1 . . . . 365 CYS CB . 17770 1 950 . 1 1 204 204 CYS N N 15 114.071 0.000 . 1 . . . . 365 CYS N . 17770 1 951 . 1 1 213 213 GLN C C 13 178.706 0.000 . 1 . . . . 374 GLN C . 17770 1 952 . 1 1 213 213 GLN CA C 13 56.825 0.000 . 1 . . . . 374 GLN CA . 17770 1 953 . 1 1 213 213 GLN CB C 13 29.241 0.000 . 1 . . . . 374 GLN CB . 17770 1 954 . 1 1 214 214 LEU H H 1 7.465 0.000 . 1 . . . . 375 LEU H . 17770 1 955 . 1 1 214 214 LEU C C 13 178.049 0.000 . 1 . . . . 375 LEU C . 17770 1 956 . 1 1 214 214 LEU CA C 13 57.984 0.009 . 1 . . . . 375 LEU CA . 17770 1 957 . 1 1 214 214 LEU CB C 13 40.604 0.000 . 1 . . . . 375 LEU CB . 17770 1 958 . 1 1 214 214 LEU N N 15 119.816 0.000 . 1 . . . . 375 LEU N . 17770 1 959 . 1 1 215 215 TYR H H 1 8.687 0.000 . 1 . . . . 376 TYR H . 17770 1 960 . 1 1 215 215 TYR C C 13 176.577 0.000 . 1 . . . . 376 TYR C . 17770 1 961 . 1 1 215 215 TYR CA C 13 61.720 0.017 . 1 . . . . 376 TYR CA . 17770 1 962 . 1 1 215 215 TYR CB C 13 36.769 0.052 . 1 . . . . 376 TYR CB . 17770 1 963 . 1 1 215 215 TYR N N 15 119.142 0.000 . 1 . . . . 376 TYR N . 17770 1 964 . 1 1 216 216 ALA H H 1 8.007 0.000 . 1 . . . . 377 ALA H . 17770 1 965 . 1 1 216 216 ALA C C 13 181.427 0.000 . 1 . . . . 377 ALA C . 17770 1 966 . 1 1 216 216 ALA CA C 13 54.414 0.010 . 1 . . . . 377 ALA CA . 17770 1 967 . 1 1 216 216 ALA CB C 13 16.747 0.025 . 1 . . . . 377 ALA CB . 17770 1 968 . 1 1 216 216 ALA N N 15 119.816 0.000 . 1 . . . . 377 ALA N . 17770 1 969 . 1 1 217 217 LYS H H 1 7.884 0.000 . 1 . . . . 378 LYS H . 17770 1 970 . 1 1 217 217 LYS C C 13 180.139 0.000 . 1 . . . . 378 LYS C . 17770 1 971 . 1 1 217 217 LYS CA C 13 59.040 0.000 . 1 . . . . 378 LYS CA . 17770 1 972 . 1 1 217 217 LYS CB C 13 31.834 0.000 . 1 . . . . 378 LYS CB . 17770 1 973 . 1 1 217 217 LYS N N 15 118.080 0.000 . 1 . . . . 378 LYS N . 17770 1 974 . 1 1 218 218 MET H H 1 8.406 0.000 . 1 . . . . 379 MET H . 17770 1 975 . 1 1 218 218 MET C C 13 177.444 0.000 . 1 . . . . 379 MET C . 17770 1 976 . 1 1 218 218 MET CA C 13 59.963 0.000 . 1 . . . . 379 MET CA . 17770 1 977 . 1 1 218 218 MET CB C 13 31.698 0.000 . 1 . . . . 379 MET CB . 17770 1 978 . 1 1 218 218 MET N N 15 121.099 0.000 . 1 . . . . 379 MET N . 17770 1 979 . 1 1 219 219 ILE H H 1 8.034 0.000 . 1 . . . . 380 ILE H . 17770 1 980 . 1 1 219 219 ILE C C 13 180.388 0.000 . 1 . . . . 380 ILE C . 17770 1 981 . 1 1 219 219 ILE CA C 13 62.026 0.003 . 1 . . . . 380 ILE CA . 17770 1 982 . 1 1 219 219 ILE CB C 13 34.281 0.016 . 1 . . . . 380 ILE CB . 17770 1 983 . 1 1 219 219 ILE N N 15 118.735 0.000 . 1 . . . . 380 ILE N . 17770 1 984 . 1 1 220 220 GLN H H 1 7.768 0.000 . 1 . . . . 381 GLN H . 17770 1 985 . 1 1 220 220 GLN C C 13 178.325 0.000 . 1 . . . . 381 GLN C . 17770 1 986 . 1 1 220 220 GLN CA C 13 57.938 0.036 . 1 . . . . 381 GLN CA . 17770 1 987 . 1 1 220 220 GLN CB C 13 26.930 0.042 . 1 . . . . 381 GLN CB . 17770 1 988 . 1 1 220 220 GLN N N 15 121.965 0.000 . 1 . . . . 381 GLN N . 17770 1 989 . 1 1 221 221 LYS H H 1 7.433 0.000 . 1 . . . . 382 LYS H . 17770 1 990 . 1 1 221 221 LYS C C 13 179.100 0.000 . 1 . . . . 382 LYS C . 17770 1 991 . 1 1 221 221 LYS CA C 13 57.029 0.006 . 1 . . . . 382 LYS CA . 17770 1 992 . 1 1 221 221 LYS CB C 13 29.133 0.043 . 1 . . . . 382 LYS CB . 17770 1 993 . 1 1 221 221 LYS N N 15 117.502 0.000 . 1 . . . . 382 LYS N . 17770 1 994 . 1 1 222 222 LEU H H 1 7.502 0.000 . 1 . . . . 383 LEU H . 17770 1 995 . 1 1 222 222 LEU C C 13 179.968 0.000 . 1 . . . . 383 LEU C . 17770 1 996 . 1 1 222 222 LEU CA C 13 57.371 0.010 . 1 . . . . 383 LEU CA . 17770 1 997 . 1 1 222 222 LEU CB C 13 38.972 0.000 . 1 . . . . 383 LEU CB . 17770 1 998 . 1 1 222 222 LEU N N 15 117.257 0.000 . 1 . . . . 383 LEU N . 17770 1 999 . 1 1 223 223 ALA H H 1 7.386 0.000 . 1 . . . . 384 ALA H . 17770 1 1000 . 1 1 223 223 ALA C C 13 181.479 0.000 . 1 . . . . 384 ALA C . 17770 1 1001 . 1 1 223 223 ALA CA C 13 54.743 0.026 . 1 . . . . 384 ALA CA . 17770 1 1002 . 1 1 223 223 ALA CB C 13 16.200 0.000 . 1 . . . . 384 ALA CB . 17770 1 1003 . 1 1 223 223 ALA N N 15 124.204 0.000 . 1 . . . . 384 ALA N . 17770 1 1004 . 1 1 224 224 ASP H H 1 8.341 0.000 . 1 . . . . 385 ASP H . 17770 1 1005 . 1 1 224 224 ASP C C 13 179.639 0.000 . 1 . . . . 385 ASP C . 17770 1 1006 . 1 1 224 224 ASP CA C 13 56.781 0.000 . 1 . . . . 385 ASP CA . 17770 1 1007 . 1 1 224 224 ASP CB C 13 39.651 0.000 . 1 . . . . 385 ASP CB . 17770 1 1008 . 1 1 224 224 ASP N N 15 122.372 0.000 . 1 . . . . 385 ASP N . 17770 1 1009 . 1 1 225 225 LEU H H 1 7.897 0.000 . 1 . . . . 386 LEU H . 17770 1 1010 . 1 1 225 225 LEU C C 13 178.338 0.000 . 1 . . . . 386 LEU C . 17770 1 1011 . 1 1 225 225 LEU CA C 13 57.034 0.056 . 1 . . . . 386 LEU CA . 17770 1 1012 . 1 1 225 225 LEU CB C 13 40.943 0.000 . 1 . . . . 386 LEU CB . 17770 1 1013 . 1 1 225 225 LEU N N 15 119.855 0.000 . 1 . . . . 386 LEU N . 17770 1 1014 . 1 1 226 226 ARG H H 1 7.361 0.000 . 1 . . . . 387 ARG H . 17770 1 1015 . 1 1 226 226 ARG C C 13 179.941 0.000 . 1 . . . . 387 ARG C . 17770 1 1016 . 1 1 226 226 ARG CA C 13 57.545 0.032 . 1 . . . . 387 ARG CA . 17770 1 1017 . 1 1 226 226 ARG CB C 13 27.620 0.000 . 1 . . . . 387 ARG CB . 17770 1 1018 . 1 1 226 226 ARG N N 15 118.192 0.000 . 1 . . . . 387 ARG N . 17770 1 1019 . 1 1 227 227 SER H H 1 7.247 0.000 . 1 . . . . 388 SER H . 17770 1 1020 . 1 1 227 227 SER C C 13 177.681 0.000 . 1 . . . . 388 SER C . 17770 1 1021 . 1 1 227 227 SER CA C 13 60.843 0.016 . 1 . . . . 388 SER CA . 17770 1 1022 . 1 1 227 227 SER CB C 13 61.743 0.000 . 1 . . . . 388 SER CB . 17770 1 1023 . 1 1 227 227 SER N N 15 114.732 0.000 . 1 . . . . 388 SER N . 17770 1 1024 . 1 1 228 228 LEU H H 1 7.537 0.000 . 1 . . . . 389 LEU H . 17770 1 1025 . 1 1 228 228 LEU C C 13 178.022 0.000 . 1 . . . . 389 LEU C . 17770 1 1026 . 1 1 228 228 LEU CA C 13 57.512 0.000 . 1 . . . . 389 LEU CA . 17770 1 1027 . 1 1 228 228 LEU CB C 13 40.814 0.000 . 1 . . . . 389 LEU CB . 17770 1 1028 . 1 1 228 228 LEU N N 15 123.479 0.000 . 1 . . . . 389 LEU N . 17770 1 1029 . 1 1 229 229 ASN H H 1 8.331 0.000 . 1 . . . . 390 ASN H . 17770 1 1030 . 1 1 229 229 ASN C C 13 177.181 0.000 . 1 . . . . 390 ASN C . 17770 1 1031 . 1 1 229 229 ASN CA C 13 55.464 0.007 . 1 . . . . 390 ASN CA . 17770 1 1032 . 1 1 229 229 ASN CB C 13 37.333 0.000 . 1 . . . . 390 ASN CB . 17770 1 1033 . 1 1 229 229 ASN N N 15 119.230 0.000 . 1 . . . . 390 ASN N . 17770 1 1034 . 1 1 230 230 GLU H H 1 7.683 0.000 . 1 . . . . 391 GLU H . 17770 1 1035 . 1 1 230 230 GLU C C 13 179.061 0.000 . 1 . . . . 391 GLU C . 17770 1 1036 . 1 1 230 230 GLU CA C 13 59.286 0.000 . 1 . . . . 391 GLU CA . 17770 1 1037 . 1 1 230 230 GLU CB C 13 28.567 0.000 . 1 . . . . 391 GLU CB . 17770 1 1038 . 1 1 230 230 GLU N N 15 118.378 0.000 . 1 . . . . 391 GLU N . 17770 1 1039 . 1 1 231 231 GLU H H 1 7.763 0.000 . 1 . . . . 392 GLU H . 17770 1 1040 . 1 1 231 231 GLU C C 13 178.193 0.000 . 1 . . . . 392 GLU C . 17770 1 1041 . 1 1 231 231 GLU CA C 13 58.207 0.033 . 1 . . . . 392 GLU CA . 17770 1 1042 . 1 1 231 231 GLU CB C 13 27.753 0.000 . 1 . . . . 392 GLU CB . 17770 1 1043 . 1 1 231 231 GLU N N 15 119.863 0.000 . 1 . . . . 392 GLU N . 17770 1 1044 . 1 1 232 232 HIS H H 1 8.882 0.000 . 1 . . . . 393 HIS H . 17770 1 1045 . 1 1 232 232 HIS C C 13 176.550 0.000 . 1 . . . . 393 HIS C . 17770 1 1046 . 1 1 232 232 HIS CA C 13 62.368 0.008 . 1 . . . . 393 HIS CA . 17770 1 1047 . 1 1 232 232 HIS CB C 13 29.561 0.000 . 1 . . . . 393 HIS CB . 17770 1 1048 . 1 1 232 232 HIS N N 15 120.421 0.000 . 1 . . . . 393 HIS N . 17770 1 1049 . 1 1 233 233 SER H H 1 9.025 0.000 . 1 . . . . 394 SER H . 17770 1 1050 . 1 1 233 233 SER C C 13 177.050 0.000 . 1 . . . . 394 SER C . 17770 1 1051 . 1 1 233 233 SER CA C 13 61.478 0.024 . 1 . . . . 394 SER CA . 17770 1 1052 . 1 1 233 233 SER CB C 13 62.185 0.004 . 1 . . . . 394 SER CB . 17770 1 1053 . 1 1 233 233 SER N N 15 115.280 0.000 . 1 . . . . 394 SER N . 17770 1 1054 . 1 1 234 234 LYS H H 1 7.598 0.000 . 1 . . . . 395 LYS H . 17770 1 1055 . 1 1 234 234 LYS C C 13 179.521 0.000 . 1 . . . . 395 LYS C . 17770 1 1056 . 1 1 234 234 LYS CA C 13 59.163 0.000 . 1 . . . . 395 LYS CA . 17770 1 1057 . 1 1 234 234 LYS CB C 13 31.559 0.000 . 1 . . . . 395 LYS CB . 17770 1 1058 . 1 1 234 234 LYS N N 15 121.628 0.000 . 1 . . . . 395 LYS N . 17770 1 1059 . 1 1 235 235 GLN H H 1 7.893 0.000 . 1 . . . . 396 GLN H . 17770 1 1060 . 1 1 235 235 GLN C C 13 178.851 0.000 . 1 . . . . 396 GLN C . 17770 1 1061 . 1 1 235 235 GLN CA C 13 58.855 0.000 . 1 . . . . 396 GLN CA . 17770 1 1062 . 1 1 235 235 GLN CB C 13 23.453 0.000 . 1 . . . . 396 GLN CB . 17770 1 1063 . 1 1 235 235 GLN N N 15 118.733 0.000 . 1 . . . . 396 GLN N . 17770 1 1064 . 1 1 236 236 TYR H H 1 9.633 0.000 . 1 . . . . 397 TYR H . 17770 1 1065 . 1 1 236 236 TYR C C 13 178.824 0.000 . 1 . . . . 397 TYR C . 17770 1 1066 . 1 1 236 236 TYR N N 15 123.268 0.000 . 1 . . . . 397 TYR N . 17770 1 1067 . 1 1 237 237 ARG H H 1 8.248 0.000 . 1 . . . . 398 ARG H . 17770 1 1068 . 1 1 237 237 ARG C C 13 178.101 0.000 . 1 . . . . 398 ARG C . 17770 1 1069 . 1 1 237 237 ARG CA C 13 59.098 0.028 . 1 . . . . 398 ARG CA . 17770 1 1070 . 1 1 237 237 ARG CB C 13 28.357 0.000 . 1 . . . . 398 ARG CB . 17770 1 1071 . 1 1 237 237 ARG N N 15 121.487 0.000 . 1 . . . . 398 ARG N . 17770 1 1072 . 1 1 238 238 SER H H 1 7.039 0.000 . 1 . . . . 399 SER H . 17770 1 1073 . 1 1 238 238 SER C C 13 176.748 0.000 . 1 . . . . 399 SER C . 17770 1 1074 . 1 1 238 238 SER CA C 13 60.735 0.000 . 1 . . . . 399 SER CA . 17770 1 1075 . 1 1 238 238 SER CB C 13 61.886 0.000 . 1 . . . . 399 SER CB . 17770 1 1076 . 1 1 238 238 SER N N 15 112.105 0.000 . 1 . . . . 399 SER N . 17770 1 1077 . 1 1 239 239 LEU H H 1 7.784 0.000 . 1 . . . . 400 LEU H . 17770 1 1078 . 1 1 239 239 LEU C C 13 178.680 0.000 . 1 . . . . 400 LEU C . 17770 1 1079 . 1 1 239 239 LEU CA C 13 57.316 0.031 . 1 . . . . 400 LEU CA . 17770 1 1080 . 1 1 239 239 LEU CB C 13 41.066 0.000 . 1 . . . . 400 LEU CB . 17770 1 1081 . 1 1 239 239 LEU N N 15 122.247 0.000 . 1 . . . . 400 LEU N . 17770 1 1082 . 1 1 240 240 SER H H 1 7.985 0.000 . 1 . . . . 401 SER H . 17770 1 1083 . 1 1 240 240 SER C C 13 174.329 0.000 . 1 . . . . 401 SER C . 17770 1 1084 . 1 1 240 240 SER CA C 13 59.341 0.056 . 1 . . . . 401 SER CA . 17770 1 1085 . 1 1 240 240 SER CB C 13 62.280 0.000 . 1 . . . . 401 SER CB . 17770 1 1086 . 1 1 240 240 SER N N 15 112.064 0.000 . 1 . . . . 401 SER N . 17770 1 1087 . 1 1 241 241 PHE H H 1 7.235 0.000 . 1 . . . . 402 PHE H . 17770 1 1088 . 1 1 241 241 PHE C C 13 176.169 0.000 . 1 . . . . 402 PHE C . 17770 1 1089 . 1 1 241 241 PHE CA C 13 58.593 0.016 . 1 . . . . 402 PHE CA . 17770 1 1090 . 1 1 241 241 PHE CB C 13 38.572 0.008 . 1 . . . . 402 PHE CB . 17770 1 1091 . 1 1 241 241 PHE N N 15 121.553 0.000 . 1 . . . . 402 PHE N . 17770 1 1092 . 1 1 242 242 GLN H H 1 7.133 0.000 . 1 . . . . 403 GLN H . 17770 1 1093 . 1 1 242 242 GLN CA C 13 52.214 0.000 . 1 . . . . 403 GLN CA . 17770 1 1094 . 1 1 242 242 GLN CB C 13 27.050 0.000 . 1 . . . . 403 GLN CB . 17770 1 1095 . 1 1 242 242 GLN N N 15 117.719 0.000 . 1 . . . . 403 GLN N . 17770 1 1096 . 1 1 243 243 PRO C C 13 178.285 0.000 . 1 . . . . 404 PRO C . 17770 1 1097 . 1 1 243 243 PRO CA C 13 64.669 0.000 . 1 . . . . 404 PRO CA . 17770 1 1098 . 1 1 243 243 PRO CB C 13 30.958 0.000 . 1 . . . . 404 PRO CB . 17770 1 1099 . 1 1 244 244 GLU H H 1 9.337 0.000 . 1 . . . . 405 GLU H . 17770 1 1100 . 1 1 244 244 GLU C C 13 177.589 0.000 . 1 . . . . 405 GLU C . 17770 1 1101 . 1 1 244 244 GLU CA C 13 58.135 0.000 . 1 . . . . 405 GLU CA . 17770 1 1102 . 1 1 244 244 GLU CB C 13 27.444 0.000 . 1 . . . . 405 GLU CB . 17770 1 1103 . 1 1 244 244 GLU N N 15 116.597 0.000 . 1 . . . . 405 GLU N . 17770 1 1104 . 1 1 245 245 ASN H H 1 7.664 0.000 . 1 . . . . 406 ASN H . 17770 1 1105 . 1 1 245 245 ASN C C 13 176.261 0.000 . 1 . . . . 406 ASN C . 17770 1 1106 . 1 1 245 245 ASN CA C 13 53.543 0.000 . 1 . . . . 406 ASN CA . 17770 1 1107 . 1 1 245 245 ASN CB C 13 37.063 0.000 . 1 . . . . 406 ASN CB . 17770 1 1108 . 1 1 245 245 ASN N N 15 116.444 0.000 . 1 . . . . 406 ASN N . 17770 1 1109 . 1 1 246 246 SER H H 1 8.053 0.000 . 1 . . . . 407 SER H . 17770 1 1110 . 1 1 246 246 SER C C 13 177.116 0.000 . 1 . . . . 407 SER C . 17770 1 1111 . 1 1 246 246 SER CA C 13 61.894 0.000 . 1 . . . . 407 SER CA . 17770 1 1112 . 1 1 246 246 SER CB C 13 68.903 0.000 . 1 . . . . 407 SER CB . 17770 1 1113 . 1 1 246 246 SER N N 15 117.332 0.000 . 1 . . . . 407 SER N . 17770 1 1114 . 1 1 247 247 MET H H 1 7.798 0.000 . 1 . . . . 408 MET H . 17770 1 1115 . 1 1 247 247 MET C C 13 176.971 0.000 . 1 . . . . 408 MET C . 17770 1 1116 . 1 1 247 247 MET CA C 13 56.577 0.000 . 1 . . . . 408 MET CA . 17770 1 1117 . 1 1 247 247 MET CB C 13 31.340 0.000 . 1 . . . . 408 MET CB . 17770 1 1118 . 1 1 247 247 MET N N 15 116.987 0.000 . 1 . . . . 408 MET N . 17770 1 1119 . 1 1 248 248 LYS H H 1 7.377 0.000 . 1 . . . . 409 LYS H . 17770 1 1120 . 1 1 248 248 LYS C C 13 175.736 0.000 . 1 . . . . 409 LYS C . 17770 1 1121 . 1 1 248 248 LYS CA C 13 56.309 0.000 . 1 . . . . 409 LYS CA . 17770 1 1122 . 1 1 248 248 LYS CB C 13 32.286 0.002 . 1 . . . . 409 LYS CB . 17770 1 1123 . 1 1 248 248 LYS N N 15 117.489 0.000 . 1 . . . . 409 LYS N . 17770 1 1124 . 1 1 249 249 LEU H H 1 6.940 0.000 . 1 . . . . 410 LEU H . 17770 1 1125 . 1 1 249 249 LEU C C 13 175.013 0.000 . 1 . . . . 410 LEU C . 17770 1 1126 . 1 1 249 249 LEU CA C 13 52.803 0.010 . 1 . . . . 410 LEU CA . 17770 1 1127 . 1 1 249 249 LEU CB C 13 39.862 0.000 . 1 . . . . 410 LEU CB . 17770 1 1128 . 1 1 249 249 LEU N N 15 115.690 0.000 . 1 . . . . 410 LEU N . 17770 1 1129 . 1 1 250 250 THR H H 1 6.424 0.000 . 1 . . . . 411 THR H . 17770 1 1130 . 1 1 250 250 THR CA C 13 58.117 0.000 . 1 . . . . 411 THR CA . 17770 1 1131 . 1 1 250 250 THR N N 15 106.695 0.000 . 1 . . . . 411 THR N . 17770 1 1132 . 1 1 251 251 PRO C C 13 178.811 0.000 . 1 . . . . 412 PRO C . 17770 1 1133 . 1 1 251 251 PRO CA C 13 64.978 0.000 . 1 . . . . 412 PRO CA . 17770 1 1134 . 1 1 251 251 PRO CB C 13 30.458 0.000 . 1 . . . . 412 PRO CB . 17770 1 1135 . 1 1 252 252 LEU H H 1 7.982 0.000 . 1 . . . . 413 LEU H . 17770 1 1136 . 1 1 252 252 LEU C C 13 178.075 0.000 . 1 . . . . 413 LEU C . 17770 1 1137 . 1 1 252 252 LEU CA C 13 57.209 0.046 . 1 . . . . 413 LEU CA . 17770 1 1138 . 1 1 252 252 LEU CB C 13 40.291 0.000 . 1 . . . . 413 LEU CB . 17770 1 1139 . 1 1 252 252 LEU N N 15 118.442 0.000 . 1 . . . . 413 LEU N . 17770 1 1140 . 1 1 253 253 VAL H H 1 7.414 0.000 . 1 . . . . 414 VAL H . 17770 1 1141 . 1 1 253 253 VAL C C 13 176.813 0.000 . 1 . . . . 414 VAL C . 17770 1 1142 . 1 1 253 253 VAL CA C 13 66.485 0.000 . 1 . . . . 414 VAL CA . 17770 1 1143 . 1 1 253 253 VAL CB C 13 30.589 0.000 . 1 . . . . 414 VAL CB . 17770 1 1144 . 1 1 253 253 VAL N N 15 119.404 0.000 . 1 . . . . 414 VAL N . 17770 1 1145 . 1 1 254 254 LEU H H 1 7.918 0.000 . 1 . . . . 415 LEU H . 17770 1 1146 . 1 1 254 254 LEU C C 13 180.375 0.000 . 1 . . . . 415 LEU C . 17770 1 1147 . 1 1 254 254 LEU CA C 13 56.870 0.016 . 1 . . . . 415 LEU CA . 17770 1 1148 . 1 1 254 254 LEU CB C 13 40.864 0.000 . 1 . . . . 415 LEU CB . 17770 1 1149 . 1 1 254 254 LEU N N 15 117.737 0.000 . 1 . . . . 415 LEU N . 17770 1 1150 . 1 1 255 255 GLU H H 1 7.826 0.000 . 1 . . . . 416 GLU H . 17770 1 1151 . 1 1 255 255 GLU C C 13 178.338 0.000 . 1 . . . . 416 GLU C . 17770 1 1152 . 1 1 255 255 GLU CA C 13 58.501 0.000 . 1 . . . . 416 GLU CA . 17770 1 1153 . 1 1 255 255 GLU CB C 13 28.534 0.000 . 1 . . . . 416 GLU CB . 17770 1 1154 . 1 1 255 255 GLU N N 15 118.695 0.000 . 1 . . . . 416 GLU N . 17770 1 1155 . 1 1 256 256 VAL H H 1 8.059 0.000 . 1 . . . . 417 VAL H . 17770 1 1156 . 1 1 256 256 VAL C C 13 176.550 0.000 . 1 . . . . 417 VAL C . 17770 1 1157 . 1 1 256 256 VAL CA C 13 65.943 0.013 . 1 . . . . 417 VAL CA . 17770 1 1158 . 1 1 256 256 VAL CB C 13 30.745 0.000 . 1 . . . . 417 VAL CB . 17770 1 1159 . 1 1 256 256 VAL N N 15 117.944 0.000 . 1 . . . . 417 VAL N . 17770 1 1160 . 1 1 257 257 PHE H H 1 8.091 0.000 . 1 . . . . 418 PHE H . 17770 1 1161 . 1 1 257 257 PHE C C 13 176.419 0.000 . 1 . . . . 418 PHE C . 17770 1 1162 . 1 1 257 257 PHE CA C 13 56.647 0.007 . 1 . . . . 418 PHE CA . 17770 1 1163 . 1 1 257 257 PHE CB C 13 36.166 0.000 . 1 . . . . 418 PHE CB . 17770 1 1164 . 1 1 257 257 PHE N N 15 115.148 0.000 . 1 . . . . 418 PHE N . 17770 1 1165 . 1 1 258 258 GLY H H 1 7.384 0.000 . 1 . . . . 419 GLY H . 17770 1 1166 . 1 1 258 258 GLY C C 13 173.343 0.000 . 1 . . . . 419 GLY C . 17770 1 1167 . 1 1 258 258 GLY CA C 13 45.210 0.016 . 1 . . . . 419 GLY CA . 17770 1 1168 . 1 1 258 258 GLY N N 15 107.819 0.000 . 1 . . . . 419 GLY N . 17770 1 1169 . 1 1 259 259 ASN H H 1 8.340 0.000 . 1 . . . . 420 ASN H . 17770 1 1170 . 1 1 259 259 ASN C C 13 174.658 0.000 . 1 . . . . 420 ASN C . 17770 1 1171 . 1 1 259 259 ASN CA C 13 52.410 0.015 . 1 . . . . 420 ASN CA . 17770 1 1172 . 1 1 259 259 ASN CB C 13 39.051 0.035 . 1 . . . . 420 ASN CB . 17770 1 1173 . 1 1 259 259 ASN N N 15 119.280 0.000 . 1 . . . . 420 ASN N . 17770 1 1174 . 1 1 260 260 GLU H H 1 8.518 0.000 . 1 . . . . 421 GLU H . 17770 1 1175 . 1 1 260 260 GLU C C 13 176.182 0.000 . 1 . . . . 421 GLU C . 17770 1 1176 . 1 1 260 260 GLU CA C 13 56.086 0.031 . 1 . . . . 421 GLU CA . 17770 1 1177 . 1 1 260 260 GLU CB C 13 29.182 0.050 . 1 . . . . 421 GLU CB . 17770 1 1178 . 1 1 260 260 GLU N N 15 121.886 0.000 . 1 . . . . 421 GLU N . 17770 1 1179 . 1 1 261 261 ILE H H 1 8.166 0.000 . 1 . . . . 422 ILE H . 17770 1 1180 . 1 1 261 261 ILE C C 13 175.433 0.000 . 1 . . . . 422 ILE C . 17770 1 1181 . 1 1 261 261 ILE CA C 13 60.624 0.015 . 1 . . . . 422 ILE CA . 17770 1 1182 . 1 1 261 261 ILE CB C 13 37.688 0.000 . 1 . . . . 422 ILE CB . 17770 1 1183 . 1 1 261 261 ILE N N 15 122.262 0.000 . 1 . . . . 422 ILE N . 17770 1 1184 . 1 1 262 262 SER H H 1 7.867 0.000 . 1 . . . . 423 SER H . 17770 1 1185 . 1 1 262 262 SER CA C 13 59.409 0.000 . 1 . . . . 423 SER CA . 17770 1 1186 . 1 1 262 262 SER CB C 13 64.048 0.000 . 1 . . . . 423 SER CB . 17770 1 1187 . 1 1 262 262 SER N N 15 125.595 0.000 . 1 . . . . 423 SER N . 17770 1 stop_ save_