data_19126 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of full-length transmembrane domains of human glycine receptor 1 monomer subunit ; _BMRB_accession_number 19126 _BMRB_flat_file_name bmr19126.str _Entry_type original _Submission_date 2013-03-28 _Accession_date 2013-03-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mowrey David . . 2 Cui Tanxing . . 3 Jia Yuanyuan . . 4 Ma Dejian . . 5 Makhov Alexander M. . 6 Zhang Peijun . . 7 Tang Pei . . 8 Xu Yan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 565 "13C chemical shifts" 283 "15N chemical shifts" 155 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-29 update BMRB 'update entry citation' 2013-09-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Open-Channel Structures of the Human Glycine Receptor 1 Full-Length Transmembrane Domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23994010 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mowrey David D. . 2 Cui Tanxing . . 3 Jia Yuanyuan . . 4 Ma Dejian . . 5 Makhov Alexander M. . 6 Zhang Peijun . . 7 Tang Pei . . 8 Xu Yan . . stop_ _Journal_abbreviation Structure _Journal_name_full 'Structure (London, England : 1993)' _Journal_volume 21 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1897 _Page_last 1904 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GlyR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GlyR $GlyR stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GlyR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GlyR _Molecular_mass 17320.490 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 150 _Mol_residue_sequence ; MLERQLGYYLIQLYIPSLLI VILSWISFWINLDAAPARVG LGITTVLTLTTQSSGSRASL PKVSYVKAIDIWLAVCLLFV FSALLEYAAVNFVSRQREFG GGGFIQRAKKIDKISRIGFP LAFLIFNLFYWIIYKIVRRE DEFEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 215 MET 2 216 LEU 3 217 GLU 4 218 ARG 5 219 GLN 6 220 LEU 7 221 GLY 8 222 TYR 9 223 TYR 10 224 LEU 11 225 ILE 12 226 GLN 13 227 LEU 14 228 TYR 15 229 ILE 16 230 PRO 17 231 SER 18 232 LEU 19 233 LEU 20 234 ILE 21 235 VAL 22 236 ILE 23 237 LEU 24 238 SER 25 239 TRP 26 240 ILE 27 241 SER 28 242 PHE 29 243 TRP 30 244 ILE 31 245 ASN 32 246 LEU 33 247 ASP 34 248 ALA 35 249 ALA 36 250 PRO 37 251 ALA 38 252 ARG 39 253 VAL 40 254 GLY 41 255 LEU 42 256 GLY 43 257 ILE 44 258 THR 45 259 THR 46 260 VAL 47 261 LEU 48 262 THR 49 263 LEU 50 264 THR 51 265 THR 52 266 GLN 53 267 SER 54 268 SER 55 269 GLY 56 270 SER 57 271 ARG 58 272 ALA 59 273 SER 60 274 LEU 61 275 PRO 62 276 LYS 63 277 VAL 64 278 SER 65 279 TYR 66 280 VAL 67 281 LYS 68 282 ALA 69 283 ILE 70 284 ASP 71 285 ILE 72 286 TRP 73 287 LEU 74 288 ALA 75 289 VAL 76 290 CYS 77 291 LEU 78 292 LEU 79 293 PHE 80 294 VAL 81 295 PHE 82 296 SER 83 297 ALA 84 298 LEU 85 299 LEU 86 300 GLU 87 301 TYR 88 302 ALA 89 303 ALA 90 304 VAL 91 305 ASN 92 306 PHE 93 307 VAL 94 308 SER 95 309 ARG 96 310 GLN 97 311 ARG 98 312 GLU 99 313 PHE 100 314 GLY 101 315 GLY 102 316 GLY 103 317 GLY 104 318 PHE 105 389 ILE 106 390 GLN 107 391 ARG 108 392 ALA 109 393 LYS 110 394 LYS 111 395 ILE 112 396 ASP 113 397 LYS 114 398 ILE 115 399 SER 116 400 ARG 117 401 ILE 118 402 GLY 119 403 PHE 120 404 PRO 121 405 LEU 122 406 ALA 123 407 PHE 124 408 LEU 125 409 ILE 126 410 PHE 127 411 ASN 128 412 LEU 129 413 PHE 130 414 TYR 131 415 TRP 132 416 ILE 133 417 ILE 134 418 TYR 135 419 LYS 136 420 ILE 137 421 VAL 138 422 ARG 139 423 ARG 140 424 GLU 141 425 ASP 142 426 GLU 143 427 PHE 144 428 GLU 145 429 HIS 146 430 HIS 147 431 HIS 148 432 HIS 149 433 HIS 150 434 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-03 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2M6B "Structure Of Full-length Transmembrane Domains Of Human Glycine Receptor Alpha1 Monomer Subunit" 100.00 150 100.00 100.00 2.00e-103 PDB 2M6I "Putative Pentameric Open-channel Structure Of Full-length Transmembrane Domains Of Human Glycine Receptor Alpha1 Subunit" 100.00 150 100.00 100.00 2.00e-103 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GlyR Humans 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $GlyR 'recombinant technology' . Escherichia coli . pET-31b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GlyR 480 uM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GlyR 480 uM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GlyR 480 uM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GlyR 480 uM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GlyR 480 uM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GlyR 480 uM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GlyR 480 uM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 . pH pressure 1 . atm temperature 313 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name GlyR _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 215 1 MET H H 8.019 0.017 1 2 215 1 MET CA C 66.860 0.000 1 3 215 1 MET CB C 41.395 0.000 1 4 215 1 MET N N 121.863 0.317 1 5 216 2 LEU H H 8.374 0.008 1 6 216 2 LEU HA H 3.923 0.000 1 7 216 2 LEU HB2 H 1.883 0.000 2 8 216 2 LEU HB3 H 1.883 0.000 2 9 216 2 LEU HD1 H 0.898 0.000 2 10 216 2 LEU CA C 55.258 0.000 1 11 216 2 LEU CB C 42.751 0.000 1 12 216 2 LEU N N 120.243 0.131 1 13 217 3 GLU H H 8.803 0.005 1 14 217 3 GLU C C 173.165 0.000 1 15 217 3 GLU CA C 57.383 0.000 1 16 217 3 GLU CB C 29.126 0.000 1 17 217 3 GLU CG C 36.923 0.000 1 18 217 3 GLU N N 123.161 0.107 1 19 218 4 ARG H H 8.145 0.005 1 20 218 4 ARG HA H 4.291 0.000 1 21 218 4 ARG HD2 H 3.127 0.000 2 22 218 4 ARG HD3 H 3.127 0.000 2 23 218 4 ARG CA C 55.929 0.000 1 24 218 4 ARG CB C 32.620 0.000 1 25 218 4 ARG N N 118.419 0.027 1 26 219 5 GLN H H 7.933 0.007 1 27 219 5 GLN HA H 4.151 0.000 1 28 219 5 GLN HB2 H 2.170 0.000 2 29 219 5 GLN HB3 H 2.170 0.000 2 30 219 5 GLN CA C 56.285 0.000 1 31 219 5 GLN CB C 28.855 0.000 1 32 219 5 GLN N N 118.780 0.127 1 33 220 6 LEU H H 7.679 0.010 1 34 220 6 LEU HA H 4.197 0.000 1 35 220 6 LEU HB2 H 1.797 0.000 2 36 220 6 LEU HB3 H 1.797 0.000 2 37 220 6 LEU HD1 H 0.960 0.000 2 38 220 6 LEU HD2 H 0.960 0.000 2 39 220 6 LEU C C 179.480 0.000 1 40 220 6 LEU CA C 57.022 0.174 1 41 220 6 LEU CB C 42.191 0.000 1 42 220 6 LEU N N 117.836 0.044 1 43 221 7 GLY H H 8.238 0.007 1 44 221 7 GLY HA2 H 3.881 0.000 2 45 221 7 GLY HA3 H 3.881 0.000 2 46 221 7 GLY CA C 45.891 0.148 1 47 221 7 GLY N N 109.373 0.044 1 48 222 8 TYR H H 8.044 0.017 1 49 222 8 TYR HA H 4.620 0.015 1 50 222 8 TYR HB2 H 2.980 0.008 2 51 222 8 TYR HB3 H 2.980 0.008 2 52 222 8 TYR CA C 56.143 0.000 1 53 222 8 TYR CB C 40.049 0.294 1 54 222 8 TYR N N 120.085 0.034 1 55 223 9 TYR H H 8.289 0.008 1 56 223 9 TYR HA H 4.546 0.023 1 57 223 9 TYR HD1 H 7.205 0.000 3 58 223 9 TYR HD2 H 7.205 0.000 3 59 223 9 TYR CA C 56.038 0.000 1 60 223 9 TYR CB C 38.632 0.000 1 61 223 9 TYR N N 119.228 0.142 1 62 224 10 LEU H H 7.549 0.006 1 63 224 10 LEU HA H 4.149 0.000 1 64 224 10 LEU HB2 H 1.526 0.012 2 65 224 10 LEU HB3 H 1.526 0.012 2 66 224 10 LEU HD1 H 0.951 0.000 2 67 224 10 LEU CA C 56.911 0.070 1 68 224 10 LEU N N 117.438 0.056 1 69 225 11 ILE H H 8.042 0.000 1 70 225 11 ILE HA H 4.285 0.000 1 71 225 11 ILE HB H 1.867 0.000 1 72 225 11 ILE CA C 62.342 0.000 1 73 225 11 ILE CB C 39.470 0.000 1 74 225 11 ILE N N 118.348 0.000 1 75 226 12 GLN H H 8.251 0.010 1 76 226 12 GLN HA H 4.250 0.000 1 77 226 12 GLN HE21 H 7.490 0.002 2 78 226 12 GLN HE22 H 7.446 0.000 2 79 226 12 GLN CA C 55.817 0.000 1 80 226 12 GLN CB C 29.373 0.000 1 81 226 12 GLN CG C 33.474 0.000 1 82 226 12 GLN N N 123.870 0.131 1 83 226 12 GLN NE2 N 111.704 0.204 1 84 227 13 LEU H H 7.984 0.027 1 85 227 13 LEU HB2 H 1.652 0.006 2 86 227 13 LEU HB3 H 1.652 0.006 2 87 227 13 LEU CA C 58.371 0.005 1 88 227 13 LEU CB C 41.960 0.000 1 89 227 13 LEU N N 121.283 0.067 1 90 228 14 TYR H H 8.030 0.000 1 91 228 14 TYR HA H 4.084 0.000 1 92 228 14 TYR HB2 H 3.269 0.007 2 93 228 14 TYR HB3 H 3.269 0.007 2 94 228 14 TYR CA C 60.877 0.125 1 95 228 14 TYR CB C 38.764 0.183 1 96 228 14 TYR N N 116.139 0.000 1 97 229 15 ILE H H 8.001 0.001 1 98 229 15 ILE HA H 3.863 0.000 1 99 229 15 ILE HB H 1.728 0.000 1 100 229 15 ILE HG12 H 1.041 0.000 2 101 229 15 ILE HG13 H 1.041 0.000 2 102 229 15 ILE HD1 H 0.851 0.000 1 103 229 15 ILE CD1 C 13.590 0.000 1 104 229 15 ILE N N 118.591 0.027 1 105 230 16 PRO CA C 63.656 0.000 1 106 230 16 PRO CB C 35.73 0.000 1 107 230 16 PRO CD C 51.627 0.053 1 108 231 17 SER H H 8.375 0.019 1 109 231 17 SER HA H 4.510 0.000 1 110 231 17 SER HB2 H 3.968 0.000 2 111 231 17 SER HB3 H 3.968 0.000 2 112 231 17 SER C C 174.979 0.000 1 113 231 17 SER CA C 58.951 0.000 1 114 231 17 SER CB C 63.832 0.002 1 115 231 17 SER N N 115.673 0.065 1 116 232 18 LEU H H 8.006 0.007 1 117 232 18 LEU HA H 4.341 0.000 1 118 232 18 LEU HB2 H 1.798 0.000 2 119 232 18 LEU HB3 H 1.798 0.000 2 120 232 18 LEU HD1 H 0.937 0.000 2 121 232 18 LEU HD2 H 0.937 0.000 2 122 232 18 LEU CA C 56.563 0.016 1 123 232 18 LEU N N 120.503 0.116 1 124 233 19 LEU H H 7.952 0.004 1 125 233 19 LEU HA H 4.252 0.009 1 126 233 19 LEU HB2 H 1.800 0.000 2 127 233 19 LEU HB3 H 1.800 0.000 2 128 233 19 LEU N N 122.005 0.007 1 129 234 20 ILE H H 7.754 0.007 1 130 234 20 ILE CA C 63.411 0.000 1 131 234 20 ILE CB C 39.027 0.000 1 132 234 20 ILE N N 120.294 0.030 1 133 235 21 VAL H H 7.683 0.007 1 134 235 21 VAL HA H 3.963 0.000 1 135 235 21 VAL HB H 2.185 0.000 1 136 235 21 VAL HG1 H 1.008 0.000 2 137 235 21 VAL HG2 H 1.008 0.000 2 138 235 21 VAL CA C 63.399 0.000 1 139 235 21 VAL CB C 32.095 0.000 1 140 235 21 VAL N N 118.367 0.096 1 141 236 22 ILE H H 7.814 0.003 1 142 236 22 ILE HA H 4.094 0.000 1 143 236 22 ILE HB H 2.007 0.000 1 144 236 22 ILE HG12 H 1.578 0.000 1 145 236 22 ILE HG13 H 1.578 0.000 1 146 236 22 ILE HG2 H 0.901 0.000 1 147 236 22 ILE HD1 H 0.893 0.000 1 148 236 22 ILE C C 177.696 0.000 1 149 236 22 ILE CA C 62.908 0.000 1 150 236 22 ILE CB C 38.860 0.000 1 151 236 22 ILE N N 117.354 0.088 1 152 237 23 LEU H H 8.360 0.005 1 153 237 23 LEU HA H 4.251 0.014 1 154 237 23 LEU HB2 H 1.891 0.000 2 155 237 23 LEU HB3 H 1.891 0.000 2 156 237 23 LEU HD1 H 0.891 0.000 2 157 237 23 LEU HD2 H 0.891 0.000 2 158 237 23 LEU CA C 57.993 0.000 1 159 237 23 LEU CB C 39.423 0.000 1 160 237 23 LEU N N 120.129 0.070 1 161 238 24 SER H H 8.142 0.002 1 162 238 24 SER HA H 4.279 0.000 1 163 238 24 SER HB2 H 4.055 0.000 2 164 238 24 SER HB3 H 4.055 0.000 2 165 238 24 SER CA C 58.655 0.000 1 166 238 24 SER CB C 64.044 0.000 1 167 238 24 SER N N 115.737 0.040 1 168 239 25 TRP H H 8.465 0.000 1 169 239 25 TRP HA H 4.167 0.000 1 170 239 25 TRP HE3 H 7.342 0.000 1 171 239 25 TRP CA C 57.868 0.000 1 172 239 25 TRP CB C 28.689 0.000 1 173 239 25 TRP N N 118.826 0.000 1 174 240 26 ILE H H 8.257 0.008 1 175 240 26 ILE HB H 1.987 0.000 1 176 240 26 ILE HG2 H 0.858 0.000 1 177 240 26 ILE HD1 H 0.948 0.000 1 178 240 26 ILE CA C 62.055 0.000 1 179 240 26 ILE N N 118.365 0.092 1 180 241 27 SER H H 8.153 0.000 1 181 241 27 SER HA H 4.054 0.000 1 182 241 27 SER HB2 H 3.900 0.000 2 183 241 27 SER HB3 H 3.900 0.000 2 184 241 27 SER CA C 58.995 0.023 1 185 241 27 SER CB C 64.081 0.000 1 186 241 27 SER N N 116.826 0.000 1 187 242 28 PHE H H 8.232 0.000 1 188 242 28 PHE HA H 4.401 0.000 1 189 242 28 PHE HB2 H 2.832 0.000 2 190 242 28 PHE HB3 H 2.832 0.000 2 191 242 28 PHE CA C 56.617 0.000 1 192 242 28 PHE CB C 39.561 0.079 1 193 242 28 PHE N N 120.150 0.074 1 194 243 29 TRP H H 8.047 0.002 1 195 243 29 TRP HA H 4.216 0.000 1 196 243 29 TRP HB2 H 3.226 0.000 2 197 243 29 TRP HB3 H 3.226 0.000 2 198 243 29 TRP HD1 H 7.100 0.000 1 199 243 29 TRP CA C 58.283 0.000 1 200 243 29 TRP CB C 28.817 0.000 1 201 243 29 TRP N N 118.748 0.052 1 202 244 30 ILE H H 8.237 0.005 1 203 244 30 ILE HA H 4.660 0.030 1 204 244 30 ILE HB H 1.840 0.000 1 205 244 30 ILE HG2 H 1.212 0.032 1 206 244 30 ILE CA C 60.804 0.012 1 207 244 30 ILE CB C 38.530 0.000 1 208 244 30 ILE CG2 C 17.250 0.000 1 209 244 30 ILE N N 120.549 0.022 1 210 245 31 ASN H H 8.143 0.003 1 211 245 31 ASN HA H 4.633 0.000 1 212 245 31 ASN HB2 H 2.883 0.000 2 213 245 31 ASN HB3 H 2.883 0.000 2 214 245 31 ASN HD21 H 7.596 0.000 2 215 245 31 ASN HD22 H 7.596 0.000 2 216 245 31 ASN CA C 53.779 0.198 1 217 245 31 ASN CB C 38.899 0.000 1 218 245 31 ASN N N 118.750 0.029 1 219 245 31 ASN ND2 N 112.293 0.000 1 220 246 32 LEU H H 8.134 0.000 1 221 246 32 LEU HA H 4.092 0.000 1 222 246 32 LEU HB2 H 1.708 0.000 2 223 246 32 LEU HB3 H 1.708 0.000 2 224 246 32 LEU HD1 H 0.915 0.000 2 225 246 32 LEU HD2 H 0.915 0.000 2 226 246 32 LEU CA C 55.999 0.000 1 227 246 32 LEU CB C 43.200 0.000 1 228 246 32 LEU N N 119.950 0.000 1 229 247 33 ASP H H 8.102 0.006 1 230 247 33 ASP CA C 55.299 0.000 1 231 247 33 ASP CB C 38.271 0.000 1 232 247 33 ASP N N 117.584 0.167 1 233 248 34 ALA H H 8.058 0.008 1 234 248 34 ALA HA H 4.063 0.087 1 235 248 34 ALA HB H 1.490 0.002 1 236 248 34 ALA CA C 54.203 0.000 1 237 248 34 ALA CB C 18.730 0.039 1 238 248 34 ALA N N 121.083 0.179 1 239 249 35 ALA H H 7.819 0.008 1 240 249 35 ALA HA H 4.219 0.000 1 241 249 35 ALA CA C 53.359 0.000 1 242 249 35 ALA CB C 19.179 0.000 1 243 249 35 ALA N N 120.786 0.063 1 244 250 36 PRO HD2 H 3.655 0.000 2 245 250 36 PRO HD3 H 3.655 0.000 2 246 250 36 PRO CA C 63.103 0.000 1 247 250 36 PRO CD C 48.448 0.000 1 248 251 37 ALA H H 8.053 0.013 1 249 251 37 ALA HA H 4.194 0.009 1 250 251 37 ALA HB H 1.491 0.007 1 251 251 37 ALA CA C 54.327 0.314 1 252 251 37 ALA CB C 19.300 0.000 1 253 251 37 ALA N N 121.017 0.133 1 254 252 38 ARG H H 8.102 0.007 1 255 252 38 ARG HA H 4.289 0.000 1 256 252 38 ARG HB2 H 1.878 0.000 2 257 252 38 ARG HB3 H 1.878 0.000 2 258 252 38 ARG HG2 H 1.510 0.000 2 259 252 38 ARG HG3 H 1.510 0.000 2 260 252 38 ARG HD2 H 3.213 0.000 2 261 252 38 ARG HD3 H 3.213 0.000 2 262 252 38 ARG HE H 7.393 0.005 1 263 252 38 ARG CA C 56.507 0.000 1 264 252 38 ARG CB C 28.81 0.000 1 265 252 38 ARG CD C 43.566 0.000 1 266 252 38 ARG N N 119.180 0.127 1 267 252 38 ARG NE N 84.194 0.032 1 268 253 39 VAL H H 7.680 0.000 1 269 253 39 VAL HB H 2.206 0.000 1 270 253 39 VAL HG1 H 0.864 0.000 2 271 253 39 VAL HG2 H 0.864 0.000 2 272 253 39 VAL CA C 63.356 0.203 1 273 253 39 VAL CB C 31.977 0.000 1 274 253 39 VAL CG1 C 21.978 0.000 2 275 253 39 VAL N N 118.180 0.000 1 276 254 40 GLY H H 8.310 0.021 1 277 254 40 GLY HA2 H 4.195 0.000 2 278 254 40 GLY HA3 H 4.195 0.000 2 279 254 40 GLY CA C 46.533 0.000 1 280 254 40 GLY N N 107.662 0.135 1 281 255 41 LEU H H 7.951 0.005 1 282 255 41 LEU HA H 4.370 0.008 1 283 255 41 LEU HB2 H 1.925 0.000 2 284 255 41 LEU HB3 H 1.925 0.000 2 285 255 41 LEU HG H 1.632 0.000 1 286 255 41 LEU HD1 H 0.917 0.000 2 287 255 41 LEU HD2 H 0.917 0.000 2 288 255 41 LEU CA C 57.285 0.000 1 289 255 41 LEU CB C 42.635 0.000 1 290 255 41 LEU CG C 26.822 0.000 1 291 255 41 LEU N N 121.288 0.117 1 292 256 42 GLY H H 8.252 0.007 1 293 256 42 GLY HA2 H 4.013 0.049 2 294 256 42 GLY HA3 H 4.013 0.049 2 295 256 42 GLY CA C 45.803 0.192 1 296 256 42 GLY N N 109.115 0.258 1 297 257 43 ILE H H 8.227 0.003 1 298 257 43 ILE HA H 4.660 0.000 1 299 257 43 ILE HB H 1.846 0.000 1 300 257 43 ILE HG12 H 1.284 0.000 2 301 257 43 ILE HG13 H 1.284 0.000 2 302 257 43 ILE HG2 H 0.925 0.000 1 303 257 43 ILE HD1 H 0.878 0.000 1 304 257 43 ILE CA C 65.238 0.355 1 305 257 43 ILE CB C 41.815 0.000 1 306 257 43 ILE CD1 C 13.497 0.000 1 307 257 43 ILE N N 120.637 0.001 1 308 258 44 THR H H 8.256 0.000 1 309 258 44 THR HA H 4.664 0.000 1 310 258 44 THR HB H 4.359 0.000 1 311 258 44 THR HG2 H 1.189 0.000 1 312 258 44 THR CA C 66.103 0.000 1 313 258 44 THR CB C 71.769 0.000 1 314 258 44 THR N N 113.902 0.000 1 315 259 45 THR H H 8.073 0.003 1 316 259 45 THR HA H 4.254 0.000 1 317 259 45 THR HB H 4.173 0.000 1 318 259 45 THR CB C 70.305 0.000 1 319 259 45 THR N N 118.720 0.071 1 320 260 46 VAL H H 7.902 0.000 1 321 260 46 VAL HA H 3.985 0.000 1 322 260 46 VAL HB H 2.086 0.000 1 323 260 46 VAL HG1 H 0.972 0.008 2 324 260 46 VAL HG2 H 0.965 0.000 2 325 260 46 VAL CA C 64.241 0.193 1 326 260 46 VAL CB C 32.207 0.108 1 327 260 46 VAL CG1 C 21.602 0.146 2 328 260 46 VAL N N 117.858 0.056 1 329 261 47 LEU H H 8.307 0.119 1 330 261 47 LEU HA H 3.947 0.000 1 331 261 47 LEU HB2 H 1.798 0.000 2 332 261 47 LEU HB3 H 1.798 0.000 2 333 261 47 LEU HD1 H 0.895 0.000 2 334 261 47 LEU HD2 H 0.895 0.000 2 335 261 47 LEU CA C 55.959 0.000 1 336 261 47 LEU CB C 39.500 0.000 1 337 261 47 LEU N N 120.433 0.376 1 338 262 48 THR H H 8.175 0.015 1 339 262 48 THR HA H 4.705 0.000 1 340 262 48 THR HB H 3.934 0.000 1 341 262 48 THR CA C 61.896 0.223 1 342 262 48 THR CB C 69.819 0.011 1 343 262 48 THR N N 115.717 0.097 1 344 263 49 LEU H H 7.925 0.006 1 345 263 49 LEU HA H 3.970 0.029 1 346 263 49 LEU HB2 H 1.740 0.000 2 347 263 49 LEU HB3 H 1.740 0.000 2 348 263 49 LEU HG H 1.506 0.000 1 349 263 49 LEU HD1 H 0.919 0.002 2 350 263 49 LEU HD2 H 0.919 0.002 2 351 263 49 LEU CA C 57.388 0.148 1 352 263 49 LEU CB C 41.854 0.000 1 353 263 49 LEU N N 121.864 0.075 1 354 264 50 THR H H 7.919 0.008 1 355 264 50 THR HA H 4.193 0.000 1 356 264 50 THR C C 178.684 0.000 1 357 264 50 THR CA C 64.380 0.110 1 358 264 50 THR CB C 68.879 0.000 1 359 264 50 THR N N 109.105 0.050 1 360 265 51 THR H H 7.782 0.011 1 361 265 51 THR HA H 4.366 0.000 1 362 265 51 THR HB H 4.171 0.000 1 363 265 51 THR HG2 H 1.292 0.000 1 364 265 51 THR C C 175.959 0.000 1 365 265 51 THR CA C 63.362 0.000 1 366 265 51 THR CB C 69.856 0.000 1 367 265 51 THR N N 112.907 0.087 1 368 266 52 GLN H H 8.018 0.009 1 369 266 52 GLN HA H 4.383 0.000 1 370 266 52 GLN HB2 H 2.171 0.002 2 371 266 52 GLN HB3 H 2.171 0.002 2 372 266 52 GLN HG2 H 2.237 0.012 2 373 266 52 GLN HG3 H 2.237 0.012 2 374 266 52 GLN HE21 H 7.433 0.131 2 375 266 52 GLN HE22 H 7.433 0.131 2 376 266 52 GLN C C 175.667 0.000 1 377 266 52 GLN CA C 56.451 0.000 1 378 266 52 GLN CB C 29.312 0.000 1 379 266 52 GLN CG C 34.039 0.000 1 380 266 52 GLN N N 120.675 0.097 1 381 266 52 GLN NE2 N 111.376 0.089 1 382 267 53 SER H H 8.063 0.005 1 383 267 53 SER HA H 4.649 0.006 1 384 267 53 SER HB2 H 3.864 0.000 2 385 267 53 SER HB3 H 3.864 0.000 2 386 267 53 SER C C 176.659 0.000 1 387 267 53 SER CA C 59.069 0.000 1 388 267 53 SER CB C 63.864 0.129 1 389 267 53 SER N N 115.321 0.019 1 390 268 54 SER H H 8.205 0.008 1 391 268 54 SER HA H 4.446 0.000 1 392 268 54 SER HB2 H 3.938 0.015 2 393 268 54 SER HB3 H 3.938 0.015 2 394 268 54 SER C C 175.005 0.000 1 395 268 54 SER CA C 58.974 0.000 1 396 268 54 SER CB C 63.923 0.069 1 397 268 54 SER N N 116.990 0.016 1 398 269 55 GLY H H 8.371 0.007 1 399 269 55 GLY HA2 H 4.213 0.199 2 400 269 55 GLY HA3 H 4.005 0.000 2 401 269 55 GLY C C 175.374 0.000 1 402 269 55 GLY CA C 45.788 0.020 1 403 269 55 GLY N N 110.471 0.060 1 404 270 56 SER H H 8.065 0.018 1 405 270 56 SER HA H 4.478 0.008 1 406 270 56 SER HB2 H 3.913 0.015 2 407 270 56 SER HB3 H 3.913 0.015 2 408 270 56 SER C C 174.433 0.000 1 409 270 56 SER CA C 58.744 0.097 1 410 270 56 SER CB C 63.977 0.108 1 411 270 56 SER N N 115.418 0.062 1 412 271 57 ARG H H 8.225 0.008 1 413 271 57 ARG HA H 4.328 0.013 1 414 271 57 ARG HB2 H 1.869 0.050 2 415 271 57 ARG HB3 H 1.869 0.050 2 416 271 57 ARG HG2 H 1.683 0.000 2 417 271 57 ARG HG3 H 1.683 0.000 2 418 271 57 ARG HD2 H 3.227 0.000 2 419 271 57 ARG HD3 H 3.227 0.000 2 420 271 57 ARG HE H 7.300 0.016 1 421 271 57 ARG C C 174.588 0.000 1 422 271 57 ARG CA C 56.370 0.039 1 423 271 57 ARG CB C 30.795 0.137 1 424 271 57 ARG CG C 27.407 0.000 1 425 271 57 ARG CD C 43.414 0.000 1 426 271 57 ARG N N 121.822 0.069 1 427 271 57 ARG NE N 84.530 0.340 1 428 272 58 ALA H H 8.088 0.015 1 429 272 58 ALA HA H 4.340 0.000 1 430 272 58 ALA HB H 1.379 0.015 1 431 272 58 ALA C C 175.948 0.000 1 432 272 58 ALA CA C 52.559 0.037 1 433 272 58 ALA CB C 19.420 0.055 1 434 272 58 ALA N N 123.488 0.134 1 435 273 59 SER H H 7.910 0.010 1 436 273 59 SER HA H 4.348 0.008 1 437 273 59 SER HB2 H 3.844 0.006 2 438 273 59 SER HB3 H 3.844 0.006 2 439 273 59 SER C C 176.784 0.000 1 440 273 59 SER CA C 57.889 0.125 1 441 273 59 SER CB C 64.373 0.000 1 442 273 59 SER N N 113.942 0.083 1 443 274 60 LEU H H 8.050 0.005 1 444 274 60 LEU HA H 4.507 0.004 1 445 274 60 LEU HB2 H 1.704 0.006 2 446 274 60 LEU HB3 H 1.704 0.006 2 447 274 60 LEU HG H 1.520 0.000 1 448 274 60 LEU HD1 H 1.042 0.000 2 449 274 60 LEU HD2 H 0.938 0.000 2 450 274 60 LEU C C 173.635 0.000 1 451 274 60 LEU CA C 53.384 0.000 1 452 274 60 LEU CB C 42.149 0.000 1 453 274 60 LEU CD1 C 22.565 0.000 2 454 274 60 LEU N N 122.723 0.061 1 455 275 61 PRO CA C 63.566 0.000 1 456 276 62 LYS H H 8.326 0.003 1 457 276 62 LYS HA H 4.263 0.000 1 458 276 62 LYS HD2 H 1.603 0.000 2 459 276 62 LYS HD3 H 1.603 0.000 2 460 276 62 LYS CA C 56.564 0.000 1 461 276 62 LYS N N 117.423 0.064 1 462 277 63 VAL H H 7.885 0.013 1 463 277 63 VAL HA H 3.918 0.000 1 464 277 63 VAL HB H 1.957 0.000 1 465 277 63 VAL CA C 63.931 0.000 1 466 277 63 VAL CB C 32.102 0.000 1 467 277 63 VAL N N 118.112 0.095 1 468 278 64 SER H H 8.318 0.000 1 469 278 64 SER HA H 4.420 0.000 1 470 278 64 SER HB2 H 3.924 0.000 2 471 278 64 SER HB3 H 3.924 0.000 2 472 278 64 SER CA C 58.903 0.051 1 473 278 64 SER CB C 64.078 0.000 1 474 278 64 SER N N 117.266 0.000 1 475 279 65 TYR H H 8.199 0.007 1 476 279 65 TYR HA H 3.959 0.000 1 477 279 65 TYR HB2 H 2.880 0.000 2 478 279 65 TYR HB3 H 2.880 0.000 2 479 279 65 TYR CA C 58.518 0.000 1 480 279 65 TYR N N 118.921 0.042 1 481 280 66 VAL H H 7.809 0.005 1 482 280 66 VAL HA H 3.965 0.000 1 483 280 66 VAL HB H 1.771 0.000 1 484 280 66 VAL HG1 H 1.269 0.000 2 485 280 66 VAL HG2 H 1.051 0.000 2 486 280 66 VAL CA C 63.184 0.000 1 487 280 66 VAL N N 116.581 0.095 1 488 281 67 LYS H H 7.798 0.000 1 489 281 67 LYS HA H 4.312 0.000 1 490 281 67 LYS HB2 H 1.898 0.000 2 491 281 67 LYS HB3 H 1.898 0.000 2 492 281 67 LYS CA C 57.374 0.000 1 493 281 67 LYS CB C 32.374 0.000 1 494 281 67 LYS N N 119.781 0.000 1 495 282 68 ALA H H 7.768 0.005 1 496 282 68 ALA HA H 4.385 0.000 1 497 282 68 ALA HB H 1.276 0.000 1 498 282 68 ALA C C 174.646 0.000 1 499 282 68 ALA CA C 55.361 0.000 1 500 282 68 ALA CB C 19.618 0.000 1 501 282 68 ALA N N 121.141 0.068 1 502 283 69 ILE H H 8.121 0.013 1 503 283 69 ILE HA H 4.027 0.000 1 504 283 69 ILE CA C 62.476 0.000 1 505 283 69 ILE CB C 39.350 0.000 1 506 283 69 ILE N N 120.094 0.310 1 507 284 70 ASP H H 8.241 0.012 1 508 284 70 ASP HB2 H 2.877 0.000 2 509 284 70 ASP HB3 H 2.877 0.000 2 510 284 70 ASP CA C 53.754 0.021 1 511 284 70 ASP CB C 39.408 0.000 1 512 284 70 ASP N N 118.609 0.085 1 513 285 71 ILE H H 8.339 0.003 1 514 285 71 ILE HA H 4.007 0.000 1 515 285 71 ILE HB H 1.827 0.000 1 516 285 71 ILE HG12 H 1.144 0.000 2 517 285 71 ILE HG13 H 1.144 0.000 2 518 285 71 ILE HG2 H 1.281 0.001 1 519 285 71 ILE CA C 65.812 0.134 1 520 285 71 ILE CB C 39.341 0.000 1 521 285 71 ILE N N 120.285 0.017 1 522 286 72 TRP H H 8.332 0.006 1 523 286 72 TRP HA H 4.647 0.000 1 524 286 72 TRP HB2 H 3.242 0.006 2 525 286 72 TRP HB3 H 3.242 0.006 2 526 286 72 TRP CB C 29.407 0.086 1 527 286 72 TRP N N 120.674 0.071 1 528 287 73 LEU H H 8.306 0.000 1 529 287 73 LEU HA H 4.033 0.000 1 530 287 73 LEU HB2 H 1.782 0.000 2 531 287 73 LEU HB3 H 1.782 0.000 2 532 287 73 LEU N N 119.045 0.000 1 533 288 74 ALA H H 7.706 0.003 1 534 288 74 ALA HB H 1.395 0.000 1 535 288 74 ALA CA C 54.020 0.000 1 536 288 74 ALA CB C 19.285 0.218 1 537 288 74 ALA N N 120.759 0.074 1 538 289 75 VAL H H 7.653 0.005 1 539 289 75 VAL HB H 2.033 0.000 1 540 289 75 VAL HG1 H 0.948 0.000 2 541 289 75 VAL HG2 H 0.948 0.000 2 542 289 75 VAL N N 117.730 0.028 1 543 290 76 CYS H H 8.364 0.000 1 544 290 76 CYS HA H 4.496 0.000 1 545 290 76 CYS N N 118.044 0.000 1 546 291 77 LEU H H 8.001 0.000 1 547 291 77 LEU HA H 4.276 0.000 1 548 291 77 LEU HB2 H 1.851 0.019 2 549 291 77 LEU HB3 H 1.851 0.019 2 550 291 77 LEU HD1 H 0.947 0.000 2 551 291 77 LEU HD2 H 0.947 0.000 2 552 291 77 LEU N N 120.187 0.023 1 553 292 78 LEU H H 8.148 0.003 1 554 292 78 LEU HA H 4.292 0.000 1 555 292 78 LEU HB2 H 1.820 0.000 2 556 292 78 LEU HB3 H 1.820 0.000 2 557 292 78 LEU HD1 H 0.950 0.000 2 558 292 78 LEU HD2 H 0.950 0.000 2 559 292 78 LEU CA C 55.981 0.000 1 560 292 78 LEU CB C 39.198 0.000 1 561 292 78 LEU N N 120.869 0.145 1 562 293 79 PHE H H 8.302 0.005 1 563 293 79 PHE HA H 4.442 0.000 1 564 293 79 PHE HB2 H 2.886 0.000 2 565 293 79 PHE HB3 H 2.886 0.000 2 566 293 79 PHE HE1 H 7.212 0.000 3 567 293 79 PHE HE2 H 7.212 0.000 3 568 293 79 PHE CB C 39.154 0.000 1 569 293 79 PHE N N 119.694 0.069 1 570 294 80 VAL H H 7.644 0.007 1 571 294 80 VAL N N 116.903 0.200 1 572 295 81 PHE H H 8.197 0.000 1 573 295 81 PHE HA H 3.210 0.000 1 574 295 81 PHE HB2 H 3.255 0.024 2 575 295 81 PHE HB3 H 3.255 0.024 2 576 295 81 PHE CA C 55.332 0.000 1 577 295 81 PHE CB C 35.932 0.333 1 578 295 81 PHE N N 117.210 0.000 1 579 296 82 SER H H 8.405 0.000 1 580 296 82 SER HB2 H 3.886 0.000 2 581 296 82 SER HB3 H 3.886 0.000 2 582 296 82 SER CA C 58.263 0.000 1 583 296 82 SER CB C 64.048 0.000 1 584 296 82 SER N N 115.617 0.000 1 585 297 83 ALA H H 8.279 0.004 1 586 297 83 ALA HA H 3.996 0.000 1 587 297 83 ALA CA C 54.614 0.000 1 588 297 83 ALA CB C 16.580 0.000 1 589 297 83 ALA N N 122.102 0.118 1 590 298 84 LEU H H 7.851 0.004 1 591 298 84 LEU HA H 4.202 0.000 1 592 298 84 LEU HB2 H 1.790 0.000 2 593 298 84 LEU HB3 H 1.790 0.000 2 594 298 84 LEU HD1 H 0.969 0.000 2 595 298 84 LEU HD2 H 0.969 0.000 2 596 298 84 LEU CA C 54.066 0.000 1 597 298 84 LEU CB C 41.582 0.000 1 598 298 84 LEU N N 120.966 0.066 1 599 299 85 LEU H H 8.176 0.008 1 600 299 85 LEU HA H 4.029 0.000 1 601 299 85 LEU HB2 H 1.891 0.000 2 602 299 85 LEU HB3 H 1.891 0.000 2 603 299 85 LEU HD1 H 0.866 0.000 2 604 299 85 LEU HD2 H 0.919 0.000 2 605 299 85 LEU N N 119.105 0.012 1 606 300 86 GLU H H 7.992 0.005 1 607 300 86 GLU HA H 4.233 0.000 1 608 300 86 GLU HB2 H 2.152 0.027 2 609 300 86 GLU HB3 H 2.152 0.027 2 610 300 86 GLU CA C 57.204 0.000 1 611 300 86 GLU CB C 28.883 0.349 1 612 300 86 GLU N N 118.513 0.034 1 613 301 87 TYR H H 8.105 0.000 1 614 301 87 TYR HA H 4.313 0.000 1 615 301 87 TYR CA C 57.987 0.000 1 616 301 87 TYR N N 119.370 0.000 1 617 302 88 ALA H H 8.069 0.006 1 618 302 88 ALA HA H 4.241 0.000 1 619 302 88 ALA HB H 1.423 0.001 1 620 302 88 ALA CA C 53.358 0.000 1 621 302 88 ALA CB C 19.058 0.083 1 622 302 88 ALA N N 122.939 0.078 1 623 303 89 ALA H H 7.977 0.105 1 624 303 89 ALA HA H 4.34 0.000 1 625 303 89 ALA HB H 1.389 0.000 1 626 303 89 ALA CA C 55.572 0.000 1 627 303 89 ALA CB C 19.446 0.000 1 628 303 89 ALA N N 121.785 0.831 1 629 304 90 VAL H H 7.889 0.000 1 630 304 90 VAL HA H 4.207 0.000 1 631 304 90 VAL HB H 1.883 0.000 1 632 304 90 VAL HG1 H 0.981 0.000 2 633 304 90 VAL HG2 H 0.981 0.000 2 634 304 90 VAL N N 117.994 0.000 1 635 305 91 ASN H H 8.232 0.004 1 636 305 91 ASN HA H 4.236 0.000 1 637 305 91 ASN HB2 H 2.345 0.000 2 638 305 91 ASN HB3 H 2.345 0.000 2 639 305 91 ASN HD21 H 6.856 0.000 2 640 305 91 ASN HD22 H 7.569 0.003 2 641 305 91 ASN CA C 53.620 0.000 1 642 305 91 ASN CB C 39.530 0.000 1 643 305 91 ASN N N 119.445 0.019 1 644 305 91 ASN ND2 N 112.336 0.134 1 645 306 92 PHE H H 8.081 0.000 1 646 306 92 PHE HA H 4.161 0.000 1 647 306 92 PHE CA C 56.316 0.000 1 648 306 92 PHE CB C 38.932 0.000 1 649 306 92 PHE N N 120.025 0.000 1 650 307 93 VAL H H 7.919 0.000 1 651 307 93 VAL HA H 4.257 0.000 1 652 307 93 VAL CA C 64.458 0.000 1 653 307 93 VAL CB C 32.181 0.000 1 654 307 93 VAL N N 117.925 0.000 1 655 308 94 SER H H 7.811 0.010 1 656 308 94 SER HA H 4.339 0.000 1 657 308 94 SER HB2 H 3.805 0.000 2 658 308 94 SER HB3 H 3.805 0.000 2 659 308 94 SER CA C 58.727 0.000 1 660 308 94 SER CB C 63.974 0.000 1 661 308 94 SER N N 117.306 0.108 1 662 309 95 ARG H H 8.189 0.000 1 663 309 95 ARG CA C 55.923 0.000 1 664 309 95 ARG CB C 31.028 0.000 1 665 309 95 ARG N N 122.708 0.008 1 666 310 96 GLN H H 8.318 0.003 1 667 310 96 GLN HE21 H 7.430 0.003 9 668 310 96 GLN HE22 H 7.430 0.003 9 669 310 96 GLN CA C 55.880 0.000 1 670 310 96 GLN CB C 29.072 0.000 1 671 310 96 GLN CG C 33.461 0.000 1 672 310 96 GLN N N 120.667 0.102 1 673 310 96 GLN NE2 N 111.269 0.145 1 674 311 97 ARG H H 7.964 0.002 1 675 311 97 ARG HA H 3.946 0.000 1 676 311 97 ARG HB2 H 1.901 0.014 2 677 311 97 ARG HB3 H 1.901 0.014 2 678 311 97 ARG HG2 H 1.696 0.000 2 679 311 97 ARG HG3 H 1.696 0.000 2 680 311 97 ARG CA C 56.860 0.000 1 681 311 97 ARG CB C 32.963 0.000 1 682 311 97 ARG N N 120.231 0.033 1 683 312 98 GLU H H 8.657 0.004 1 684 312 98 GLU HA H 4.660 0.000 1 685 312 98 GLU CA C 58.039 0.000 1 686 312 98 GLU N N 121.301 0.059 1 687 313 99 PHE H H 8.010 0.002 1 688 313 99 PHE HA H 4.224 0.005 1 689 313 99 PHE HB2 H 3.223 0.000 2 690 313 99 PHE HB3 H 3.223 0.000 2 691 313 99 PHE CA C 57.76 9.069 1 692 313 99 PHE CB C 39.520 0.000 1 693 313 99 PHE N N 118.725 0.074 1 694 314 100 GLY H H 8.105 0.002 1 695 314 100 GLY HA2 H 4.005 0.000 2 696 314 100 GLY HA3 H 4.005 0.000 2 697 314 100 GLY C C 176.045 0.000 1 698 314 100 GLY CA C 45.769 0.000 1 699 314 100 GLY N N 108.851 0.031 1 700 315 101 GLY H H 8.427 0.008 1 701 315 101 GLY HA2 H 3.987 0.000 2 702 315 101 GLY HA3 H 3.987 0.000 2 703 315 101 GLY CA C 46.201 0.000 1 704 315 101 GLY N N 108.397 0.021 1 705 316 102 GLY H H 8.163 0.000 1 706 316 102 GLY HA2 H 3.982 0.000 2 707 316 102 GLY HA3 H 3.982 0.000 2 708 316 102 GLY CA C 45.878 0.000 1 709 316 102 GLY N N 108.034 0.000 1 710 317 103 GLY H H 8.483 0.000 1 711 317 103 GLY HA2 H 4.006 0.000 2 712 317 103 GLY HA3 H 4.006 0.000 2 713 317 103 GLY CA C 46.344 0.000 1 714 317 103 GLY N N 109.266 0.000 1 715 318 104 PHE H H 7.874 0.007 1 716 318 104 PHE HA H 4.118 0.000 1 717 318 104 PHE HB2 H 2.900 0.000 2 718 318 104 PHE HB3 H 2.900 0.000 2 719 318 104 PHE HE1 H 7.112 0.000 3 720 318 104 PHE HE2 H 7.112 0.000 3 721 318 104 PHE CA C 57.919 0.278 1 722 318 104 PHE CB C 39.186 0.043 1 723 318 104 PHE N N 119.170 0.133 1 724 389 105 ILE H H 7.932 0.000 1 725 389 105 ILE HA H 3.721 0.000 1 726 389 105 ILE HB H 1.724 0.000 1 727 389 105 ILE HG2 H 0.948 0.000 1 728 389 105 ILE HD1 H 0.956 0.000 1 729 389 105 ILE CA C 61.761 0.000 1 730 389 105 ILE CB C 39.495 0.000 1 731 389 105 ILE N N 120.510 0.000 1 732 390 106 GLN H H 8.394 0.014 1 733 390 106 GLN HA H 4.525 0.000 1 734 390 106 GLN HE21 H 7.596 0.000 2 735 390 106 GLN CA C 55.714 0.000 1 736 390 106 GLN CB C 29.455 0.000 1 737 390 106 GLN N N 120.609 0.296 1 738 390 106 GLN NE2 N 112.293 0.000 1 739 391 107 ARG H H 8.230 0.000 1 740 391 107 ARG HA H 4.308 0.000 1 741 391 107 ARG HD2 H 3.195 0.000 2 742 391 107 ARG HD3 H 3.195 0.000 2 743 391 107 ARG CA C 56.399 0.000 1 744 391 107 ARG CB C 31.164 0.000 1 745 391 107 ARG CD C 43.741 0.000 1 746 391 107 ARG N N 116.488 0.000 1 747 392 108 ALA H H 8.203 0.000 1 748 392 108 ALA HA H 4.621 0.000 1 749 392 108 ALA CA C 52.674 0.000 1 750 392 108 ALA CB C 19.379 0.027 1 751 392 108 ALA N N 124.069 0.004 1 752 393 109 LYS H H 7.701 0.003 1 753 393 109 LYS HB2 H 1.909 0.000 2 754 393 109 LYS HB3 H 1.909 0.000 2 755 393 109 LYS HD2 H 1.700 0.000 2 756 393 109 LYS HD3 H 1.700 0.000 2 757 393 109 LYS CA C 57.267 0.000 1 758 393 109 LYS CB C 32.102 0.000 1 759 393 109 LYS N N 118.424 0.122 1 760 394 110 LYS H H 7.774 0.009 1 761 394 110 LYS HA H 4.349 0.000 1 762 394 110 LYS HE2 H 2.888 0.000 2 763 394 110 LYS HE3 H 2.888 0.000 2 764 394 110 LYS N N 118.641 0.201 1 765 395 111 ILE H H 7.872 0.009 1 766 395 111 ILE CA C 59.312 0.000 1 767 395 111 ILE N N 121.121 0.029 1 768 396 112 ASP H H 8.363 0.000 1 769 396 112 ASP HA H 4.623 0.014 1 770 396 112 ASP CA C 53.854 0.000 1 771 396 112 ASP N N 119.987 0.000 1 772 397 113 LYS H H 7.678 0.001 1 773 397 113 LYS HA H 4.289 0.000 1 774 397 113 LYS N N 120.008 0.003 1 775 398 114 ILE H H 7.897 0.007 1 776 398 114 ILE HA H 3.959 0.000 1 777 398 114 ILE HB H 1.812 0.000 1 778 398 114 ILE HG12 H 1.213 0.000 2 779 398 114 ILE HG13 H 1.213 0.000 2 780 398 114 ILE CA C 66.227 0.000 1 781 398 114 ILE CB C 39.347 0.000 1 782 398 114 ILE CG1 C 27.457 0.000 1 783 398 114 ILE N N 119.994 0.035 1 784 399 115 SER H H 8.016 0.003 1 785 399 115 SER CA C 58.749 0.000 1 786 399 115 SER CB C 64.125 0.000 1 787 399 115 SER N N 114.277 0.030 1 788 400 116 ARG H H 8.172 0.016 1 789 400 116 ARG N N 122.314 0.081 1 790 401 117 ILE H H 8.041 0.011 1 791 401 117 ILE HG12 H 1.200 0.000 2 792 401 117 ILE HG13 H 1.200 0.000 2 793 401 117 ILE CA C 63.286 0.000 1 794 401 117 ILE CB C 38.592 0.000 1 795 401 117 ILE CG1 C 27.597 0.000 1 796 401 117 ILE N N 120.502 0.173 1 797 402 118 GLY H H 8.479 0.013 1 798 402 118 GLY CA C 46.008 0.000 1 799 402 118 GLY N N 111.996 0.175 1 800 403 119 PHE H H 7.891 0.002 1 801 403 119 PHE HA H 4.532 0.036 1 802 403 119 PHE HB2 H 3.042 0.000 2 803 403 119 PHE HB3 H 3.042 0.000 2 804 403 119 PHE HD1 H 6.130 0.000 3 805 403 119 PHE HD2 H 6.130 0.000 3 806 403 119 PHE HE1 H 6.130 0.000 3 807 403 119 PHE HE2 H 6.130 0.000 3 808 403 119 PHE HZ H 6.130 0.000 1 809 403 119 PHE CA C 58.221 0.000 1 810 403 119 PHE CB C 39.077 0.000 1 811 403 119 PHE N N 119.711 0.151 1 812 405 121 LEU H H 8.061 0.004 1 813 405 121 LEU HA H 4.050 0.000 1 814 405 121 LEU HB2 H 1.754 0.000 2 815 405 121 LEU HB3 H 1.754 0.000 2 816 405 121 LEU HD1 H 0.900 0.000 2 817 405 121 LEU HD2 H 0.900 0.000 2 818 405 121 LEU CA C 56.205 0.000 1 819 405 121 LEU N N 119.448 0.004 1 820 406 122 ALA H H 7.888 0.000 1 821 406 122 ALA HA H 4.364 0.000 1 822 406 122 ALA HB H 1.282 0.000 1 823 406 122 ALA CA C 56.822 0.000 1 824 406 122 ALA CB C 19.897 0.000 1 825 406 122 ALA N N 121.034 0.000 1 826 407 123 PHE H H 7.896 0.005 1 827 407 123 PHE HA H 4.260 0.000 1 828 407 123 PHE HB2 H 3.132 0.000 2 829 407 123 PHE HB3 H 3.132 0.000 2 830 407 123 PHE CA C 56.318 0.000 1 831 407 123 PHE CB C 38.850 0.000 1 832 407 123 PHE N N 117.875 0.064 1 833 408 124 LEU H H 8.023 0.000 1 834 408 124 LEU HA H 4.166 0.000 1 835 408 124 LEU HB2 H 1.759 0.000 2 836 408 124 LEU HB3 H 1.759 0.000 2 837 408 124 LEU HG H 1.525 0.000 1 838 408 124 LEU HD1 H 0.987 0.000 2 839 408 124 LEU HD2 H 0.987 0.000 2 840 408 124 LEU N N 119.032 0.021 1 841 409 125 ILE H H 8.124 0.007 1 842 409 125 ILE HA H 4.072 0.000 1 843 409 125 ILE HB H 1.837 0.000 1 844 409 125 ILE HD1 H 0.975 0.000 1 845 409 125 ILE CA C 62.456 0.000 1 846 409 125 ILE CB C 39.090 0.000 1 847 409 125 ILE N N 119.579 0.041 1 848 410 126 PHE H H 8.492 0.006 1 849 410 126 PHE CA C 58.048 0.052 1 850 410 126 PHE CB C 39.196 0.000 1 851 410 126 PHE N N 119.264 0.088 1 852 411 127 ASN H H 8.347 0.010 1 853 411 127 ASN HB2 H 2.862 0.000 2 854 411 127 ASN HB3 H 2.862 0.000 2 855 411 127 ASN HD21 H 6.857 0.000 2 856 411 127 ASN HD22 H 7.604 0.007 2 857 411 127 ASN CA C 52.984 0.000 1 858 411 127 ASN CB C 38.695 0.000 1 859 411 127 ASN N N 120.329 0.128 1 860 411 127 ASN ND2 N 112.375 0.060 1 861 412 128 LEU H H 8.261 0.012 1 862 412 128 LEU HA H 4.399 0.000 1 863 412 128 LEU HD1 H 1.116 0.000 2 864 412 128 LEU HD2 H 1.116 0.000 2 865 412 128 LEU CA C 58.448 0.000 1 866 412 128 LEU CB C 43.231 0.000 1 867 412 128 LEU CD1 C 22.710 0.000 2 868 412 128 LEU N N 119.718 0.162 1 869 413 129 PHE H H 8.251 0.002 1 870 413 129 PHE HA H 4.478 0.000 1 871 413 129 PHE HB2 H 2.791 0.000 2 872 413 129 PHE HB3 H 2.791 0.000 2 873 413 129 PHE CA C 58.538 0.263 1 874 413 129 PHE CB C 39.130 0.000 1 875 413 129 PHE N N 117.265 0.119 1 876 414 130 TYR H H 7.917 0.007 1 877 414 130 TYR HA H 4.305 0.000 1 878 414 130 TYR HB2 H 3.161 0.005 2 879 414 130 TYR HB3 H 3.161 0.005 2 880 414 130 TYR HD1 H 6.109 0.000 3 881 414 130 TYR HD2 H 6.109 0.000 3 882 414 130 TYR HE1 H 6.109 0.000 3 883 414 130 TYR HE2 H 6.109 0.000 3 884 414 130 TYR CA C 56.882 0.000 1 885 414 130 TYR CB C 38.673 0.000 1 886 414 130 TYR N N 119.402 0.137 1 887 415 131 TRP H H 8.490 0.013 1 888 415 131 TRP CA C 57.900 0.000 1 889 415 131 TRP CB C 28.506 0.000 1 890 415 131 TRP N N 118.463 0.115 1 891 416 132 ILE H H 7.883 0.007 1 892 416 132 ILE HA H 4.183 0.000 1 893 416 132 ILE HB H 1.699 0.000 1 894 416 132 ILE HG12 H 1.270 0.000 2 895 416 132 ILE HG13 H 1.270 0.000 2 896 416 132 ILE HG2 H 1.112 0.029 1 897 416 132 ILE HD1 H 0.933 0.000 1 898 416 132 ILE CA C 61.482 0.000 1 899 416 132 ILE CB C 39.236 0.000 1 900 416 132 ILE N N 119.297 0.022 1 901 417 133 ILE H H 7.877 0.007 1 902 417 133 ILE HA H 3.925 0.000 1 903 417 133 ILE HB H 1.600 0.000 1 904 417 133 ILE HG12 H 1.296 0.000 2 905 417 133 ILE HG13 H 1.296 0.000 2 906 417 133 ILE HD1 H 0.933 0.000 1 907 417 133 ILE CA C 63.594 0.000 1 908 417 133 ILE CB C 38.532 0.000 1 909 417 133 ILE N N 118.254 0.213 1 910 418 134 TYR H H 8.008 0.000 1 911 418 134 TYR CA C 58.156 0.000 1 912 418 134 TYR N N 117.343 0.000 1 913 419 135 LYS H H 7.969 0.003 1 914 419 135 LYS HA H 4.184 0.000 1 915 419 135 LYS HB2 H 1.882 0.004 2 916 419 135 LYS HB3 H 1.882 0.004 2 917 419 135 LYS HG2 H 1.280 0.000 2 918 419 135 LYS HG3 H 1.280 0.000 2 919 419 135 LYS HD2 H 1.709 0.000 2 920 419 135 LYS HD3 H 1.709 0.000 2 921 419 135 LYS HE2 H 3.034 0.000 2 922 419 135 LYS HE3 H 3.034 0.000 2 923 419 135 LYS CA C 56.795 0.000 1 924 419 135 LYS CB C 32.161 0.068 1 925 419 135 LYS N N 118.430 0.019 1 926 420 136 ILE H H 8.106 0.011 1 927 420 136 ILE HA H 3.982 0.000 1 928 420 136 ILE HB H 1.571 0.000 1 929 420 136 ILE CA C 62.250 0.000 1 930 420 136 ILE CB C 32.444 0.000 1 931 420 136 ILE N N 120.444 0.092 1 932 421 137 VAL H H 8.624 0.008 1 933 421 137 VAL HG1 H 0.869 0.000 2 934 421 137 VAL HG2 H 0.869 0.000 2 935 421 137 VAL CA C 62.964 0.000 1 936 421 137 VAL CB C 32.672 0.000 1 937 421 137 VAL N N 120.035 0.125 1 938 422 138 ARG H H 8.018 0.006 1 939 422 138 ARG HA H 4.095 0.000 1 940 422 138 ARG CA C 56.456 0.000 1 941 422 138 ARG CB C 29.343 0.049 1 942 422 138 ARG N N 120.729 0.083 1 943 423 139 ARG H H 8.312 0.002 1 944 423 139 ARG HA H 4.523 0.000 1 945 423 139 ARG CA C 56.053 0.000 1 946 423 139 ARG CB C 29.584 0.000 1 947 423 139 ARG N N 121.318 0.047 1 948 424 140 GLU H H 8.209 0.019 1 949 424 140 GLU CA C 58.555 0.000 1 950 424 140 GLU N N 117.909 0.125 1 951 425 141 ASP H H 8.259 0.015 1 952 425 141 ASP CA C 54.075 0.000 1 953 425 141 ASP CB C 39.330 0.000 1 954 425 141 ASP N N 120.624 0.055 1 955 426 142 GLU H H 8.119 0.012 1 956 426 142 GLU HA H 4.468 0.000 1 957 426 142 GLU CA C 55.872 0.000 1 958 426 142 GLU CB C 28.858 0.000 1 959 426 142 GLU N N 116.933 0.037 1 960 427 143 PHE H H 8.029 0.005 1 961 427 143 PHE HA H 4.207 0.000 1 962 427 143 PHE HB2 H 3.216 0.029 2 963 427 143 PHE HB3 H 3.216 0.029 2 964 427 143 PHE CA C 57.168 0.000 1 965 427 143 PHE CB C 38.828 0.000 1 966 427 143 PHE N N 118.785 0.063 1 967 428 144 GLU H H 8.772 0.000 1 968 428 144 GLU HA H 4.300 0.011 1 969 428 144 GLU HB2 H 2.092 0.000 2 970 428 144 GLU HB3 H 2.092 0.000 2 971 428 144 GLU CA C 56.432 0.134 1 972 428 144 GLU CB C 29.579 0.000 1 973 428 144 GLU N N 123.173 0.000 1 974 429 145 HIS H H 8.464 0.000 1 975 429 145 HIS CA C 55.666 0.000 1 976 429 145 HIS CB C 28.666 0.000 1 977 429 145 HIS N N 119.962 0.000 1 978 430 146 HIS H H 8.423 0.007 1 979 430 146 HIS CA C 55.482 0.097 1 980 430 146 HIS CB C 29.214 0.137 1 981 430 146 HIS N N 119.248 0.067 1 982 431 147 HIS H H 8.228 0.000 1 983 431 147 HIS HA H 4.381 0.000 1 984 431 147 HIS CA C 55.697 0.000 1 985 431 147 HIS CB C 28.894 0.013 1 986 431 147 HIS N N 118.240 0.000 1 987 432 148 HIS H H 8.418 0.002 1 988 432 148 HIS HA H 4.600 0.000 1 989 432 148 HIS CA C 55.230 0.032 1 990 432 148 HIS CB C 29.077 0.000 1 991 432 148 HIS N N 119.186 0.021 1 992 433 149 HIS H H 8.464 0.002 1 993 433 149 HIS CA C 55.612 0.000 1 994 433 149 HIS CB C 29.260 0.000 1 995 433 149 HIS N N 119.983 0.025 1 996 434 150 HIS H H 8.309 0.005 1 997 434 150 HIS HA H 4.634 0.000 1 998 434 150 HIS HB2 H 3.240 0.000 2 999 434 150 HIS HB3 H 3.240 0.000 2 1000 434 150 HIS C C 173.588 0.000 1 1001 434 150 HIS CA C 56.901 0.000 1 1002 434 150 HIS CB C 29.640 0.000 1 1003 434 150 HIS N N 124.814 0.066 1 stop_ save_