data_16919 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H,13C, and 15N assignments of Streptococcus pneumoniae mevalonate diphosphate decarboxylase (spMDD) in apo-state ; _BMRB_accession_number 16919 _BMRB_flat_file_name bmr16919.str _Entry_type original _Submission_date 2010-05-10 _Accession_date 2010-05-10 _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 Reuther Guido . . 2 Harris Richard . . 3 Girvin Mark E. . 4 Leyh Thomas S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 268 "13C chemical shifts" 832 "15N chemical shifts" 268 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-24 update BMRB 'update entry citation' 2010-09-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16916 'spMDD in complex with ligands' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Backbone (1)H, (13)C, (15)N NMR assignments of the unliganded and substrate ternary complex forms of mevalonate diphosphate decarboxylase from Streptococcus pneumoniae.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20737255 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reuther Guido . . 2 Harris Richard . . 3 Girvin Mark . . 4 Leyh Thomas S. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11 _Page_last 14 _Year 2011 _Details . loop_ _Keyword 'mevalonate diphosphate decarboxylase' NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name spMDD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label spMDD $mevalonate_diphosphate_decarboxylase stop_ _System_molecular_weight 34990 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_mevalonate_diphosphate_decarboxylase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common mevalonate_diphosphate_decarboxylase _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 317 _Mol_residue_sequence ; MDREPVTVRSYANIAIIKYW GKKKEKEMVPATSSISLTLE NMYTETTLSPLPANVTADEF YINGQLQNEVEHAKMSKIID RYRPAGEGFVRIDTQNNMPT AAGLSSSSSGLSALVKACNA YFKLGLDRSQLAQEAKFASG SSSRSFYGPLGAWDKDSGEI YPVETDLKLAMINLVLEDKK KPISSRDGMKLCVETSTTFD DWVRQSEKDYQDMLIYLKEN DFAKIGELTEKNALAMHATT KTASPAFSYLTDASYEAMDF VRQLREKGEACYFTMDAGPN VKVFCQEKDLEHLSEIFGQR YRLIVSKTKDLSQDDCC ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 ARG 4 GLU 5 PRO 6 VAL 7 THR 8 VAL 9 ARG 10 SER 11 TYR 12 ALA 13 ASN 14 ILE 15 ALA 16 ILE 17 ILE 18 LYS 19 TYR 20 TRP 21 GLY 22 LYS 23 LYS 24 LYS 25 GLU 26 LYS 27 GLU 28 MET 29 VAL 30 PRO 31 ALA 32 THR 33 SER 34 SER 35 ILE 36 SER 37 LEU 38 THR 39 LEU 40 GLU 41 ASN 42 MET 43 TYR 44 THR 45 GLU 46 THR 47 THR 48 LEU 49 SER 50 PRO 51 LEU 52 PRO 53 ALA 54 ASN 55 VAL 56 THR 57 ALA 58 ASP 59 GLU 60 PHE 61 TYR 62 ILE 63 ASN 64 GLY 65 GLN 66 LEU 67 GLN 68 ASN 69 GLU 70 VAL 71 GLU 72 HIS 73 ALA 74 LYS 75 MET 76 SER 77 LYS 78 ILE 79 ILE 80 ASP 81 ARG 82 TYR 83 ARG 84 PRO 85 ALA 86 GLY 87 GLU 88 GLY 89 PHE 90 VAL 91 ARG 92 ILE 93 ASP 94 THR 95 GLN 96 ASN 97 ASN 98 MET 99 PRO 100 THR 101 ALA 102 ALA 103 GLY 104 LEU 105 SER 106 SER 107 SER 108 SER 109 SER 110 GLY 111 LEU 112 SER 113 ALA 114 LEU 115 VAL 116 LYS 117 ALA 118 CYS 119 ASN 120 ALA 121 TYR 122 PHE 123 LYS 124 LEU 125 GLY 126 LEU 127 ASP 128 ARG 129 SER 130 GLN 131 LEU 132 ALA 133 GLN 134 GLU 135 ALA 136 LYS 137 PHE 138 ALA 139 SER 140 GLY 141 SER 142 SER 143 SER 144 ARG 145 SER 146 PHE 147 TYR 148 GLY 149 PRO 150 LEU 151 GLY 152 ALA 153 TRP 154 ASP 155 LYS 156 ASP 157 SER 158 GLY 159 GLU 160 ILE 161 TYR 162 PRO 163 VAL 164 GLU 165 THR 166 ASP 167 LEU 168 LYS 169 LEU 170 ALA 171 MET 172 ILE 173 ASN 174 LEU 175 VAL 176 LEU 177 GLU 178 ASP 179 LYS 180 LYS 181 LYS 182 PRO 183 ILE 184 SER 185 SER 186 ARG 187 ASP 188 GLY 189 MET 190 LYS 191 LEU 192 CYS 193 VAL 194 GLU 195 THR 196 SER 197 THR 198 THR 199 PHE 200 ASP 201 ASP 202 TRP 203 VAL 204 ARG 205 GLN 206 SER 207 GLU 208 LYS 209 ASP 210 TYR 211 GLN 212 ASP 213 MET 214 LEU 215 ILE 216 TYR 217 LEU 218 LYS 219 GLU 220 ASN 221 ASP 222 PHE 223 ALA 224 LYS 225 ILE 226 GLY 227 GLU 228 LEU 229 THR 230 GLU 231 LYS 232 ASN 233 ALA 234 LEU 235 ALA 236 MET 237 HIS 238 ALA 239 THR 240 THR 241 LYS 242 THR 243 ALA 244 SER 245 PRO 246 ALA 247 PHE 248 SER 249 TYR 250 LEU 251 THR 252 ASP 253 ALA 254 SER 255 TYR 256 GLU 257 ALA 258 MET 259 ASP 260 PHE 261 VAL 262 ARG 263 GLN 264 LEU 265 ARG 266 GLU 267 LYS 268 GLY 269 GLU 270 ALA 271 CYS 272 TYR 273 PHE 274 THR 275 MET 276 ASP 277 ALA 278 GLY 279 PRO 280 ASN 281 VAL 282 LYS 283 VAL 284 PHE 285 CYS 286 GLN 287 GLU 288 LYS 289 ASP 290 LEU 291 GLU 292 HIS 293 LEU 294 SER 295 GLU 296 ILE 297 PHE 298 GLY 299 GLN 300 ARG 301 TYR 302 ARG 303 LEU 304 ILE 305 VAL 306 SER 307 LYS 308 THR 309 LYS 310 ASP 311 LEU 312 SER 313 GLN 314 ASP 315 ASP 316 CYS 317 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 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 BMRB 16916 mevalonate_diphosphate_decarboxylase 100.00 317 100.00 100.00 0.00e+00 EMBL CAR68209 "mevalonate diphosphate decarboxylase [Streptococcus pneumoniae ATCC 700669]" 100.00 317 99.37 99.37 0.00e+00 EMBL CBW32038 "mevalonate diphosphate decarboxylase [Streptococcus pneumoniae OXC141]" 100.00 317 99.37 99.37 0.00e+00 EMBL CBW33977 "mevalonate diphosphate decarboxylase [Streptococcus pneumoniae INV200]" 100.00 317 99.37 99.37 0.00e+00 EMBL CBW36013 "mevalonate diphosphate decarboxylase [Streptococcus pneumoniae INV104]" 100.00 317 99.05 99.05 0.00e+00 EMBL CCM08953 "Diphosphomevalonate decarboxylase (EC 4.1.1.33) [Streptococcus pneumoniae SPNA45]" 100.00 317 98.42 98.74 0.00e+00 GB AAG02456 "mevalonate diphosphate decarboxylase [Streptococcus pneumoniae]" 100.00 317 99.37 99.37 0.00e+00 GB AAK74549 "diphosphomevalonate decarboxylase [Streptococcus pneumoniae TIGR4]" 100.00 317 99.05 99.05 0.00e+00 GB AAK99143 "diphosphomevalonate decarboxylase [Streptococcus pneumoniae R6]" 100.00 344 99.68 99.68 0.00e+00 GB ABJ54071 "diphosphomevalonate decarboxylase [Streptococcus pneumoniae D39]" 100.00 317 99.68 99.68 0.00e+00 GB ACA35923 "diphosphomevalonate decarboxylase [Streptococcus pneumoniae Hungary19A-6]" 100.00 317 99.37 99.37 0.00e+00 REF NP_357933 "diphosphomevalonate decarboxylase [Streptococcus pneumoniae R6]" 100.00 344 99.68 99.68 0.00e+00 REF WP_000373447 "diphosphomevalonate decarboxylase [Streptococcus pneumoniae]" 100.00 317 99.37 99.68 0.00e+00 REF WP_000373452 "diphosphomevalonate decarboxylase [Streptococcus pneumoniae]" 100.00 317 99.05 99.05 0.00e+00 REF WP_000373453 "diphosphomevalonate decarboxylase [Streptococcus pneumoniae]" 100.00 317 99.37 99.37 0.00e+00 REF WP_000373454 "diphosphomevalonate decarboxylase [Streptococcus pneumoniae]" 100.00 317 99.05 99.37 0.00e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $mevalonate_diphosphate_decarboxylase 'E. coli' 562 Eubacteria . Escherichia coli 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 $mevalonate_diphosphate_decarboxylase 'purified from the natural source' . Escherichia coli . . 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 $mevalonate_diphosphate_decarboxylase 1 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' HEPES 25 mM 'natural abundance' 'potassium chloride' 50 mM 'natural abundance' DTT 1.6 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.5 . pH temperature 298 . 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 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_apo_spMDD _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D HN(COCA)CB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name spMDD _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 1 1 MET H H 8.398 0.006 1 2 1 1 MET C C 175.874 0.048 1 3 1 1 MET CA C 55.051 0.011 1 4 1 1 MET CB C 32.219 0.009 1 5 1 1 MET N N 121.817 0.061 1 6 2 2 ASP H H 8.284 0.005 1 7 2 2 ASP C C 176.218 0.068 1 8 2 2 ASP CA C 54.159 0.031 1 9 2 2 ASP CB C 40.760 0.032 1 10 2 2 ASP N N 122.312 0.025 1 11 3 3 ARG H H 8.078 0.006 1 12 3 3 ARG C C 175.509 0.016 1 13 3 3 ARG CA C 55.088 0.030 1 14 3 3 ARG CB C 30.090 0.000 1 15 3 3 ARG N N 121.723 0.057 1 16 4 4 GLU H H 7.827 0.007 1 17 4 4 GLU C C 173.753 0.026 1 18 4 4 GLU CA C 53.505 0.013 1 19 4 4 GLU CB C 29.832 0.000 1 20 4 4 GLU N N 121.991 0.072 1 21 5 5 PRO C C 177.326 0.009 1 22 5 5 PRO CA C 62.738 0.038 1 23 5 5 PRO CB C 31.822 0.000 1 24 6 6 VAL H H 8.277 0.008 1 25 6 6 VAL C C 173.723 0.021 1 26 6 6 VAL CA C 59.454 0.030 1 27 6 6 VAL CB C 34.799 0.013 1 28 6 6 VAL N N 116.915 0.049 1 29 7 7 THR H H 8.425 0.007 1 30 7 7 THR C C 174.345 0.014 1 31 7 7 THR CA C 61.705 0.045 1 32 7 7 THR CB C 71.067 0.047 1 33 7 7 THR N N 121.108 0.019 1 34 8 8 VAL H H 8.855 0.007 1 35 8 8 VAL C C 173.521 0.040 1 36 8 8 VAL CA C 57.998 0.048 1 37 8 8 VAL CB C 34.586 0.000 1 38 8 8 VAL N N 119.071 0.026 1 39 9 9 ARG H H 8.565 0.007 1 40 9 9 ARG C C 175.461 0.013 1 41 9 9 ARG CA C 54.031 0.041 1 42 9 9 ARG CB C 33.849 0.070 1 43 9 9 ARG N N 119.313 0.062 1 44 10 10 SER H H 8.493 0.007 1 45 10 10 SER C C 173.530 0.000 1 46 10 10 SER CA C 55.949 0.021 1 47 10 10 SER CB C 64.423 0.018 1 48 10 10 SER N N 115.577 0.027 1 49 11 11 TYR H H 8.121 0.007 1 50 11 11 TYR C C 179.593 0.000 1 51 11 11 TYR CA C 58.802 0.000 1 52 11 11 TYR CB C 39.666 0.020 1 53 11 11 TYR N N 126.705 0.116 1 54 12 12 ALA H H 8.866 0.006 1 55 12 12 ALA C C 175.302 0.059 1 56 12 12 ALA CA C 51.362 0.035 1 57 12 12 ALA CB C 20.556 0.000 1 58 12 12 ALA N N 126.588 0.048 1 59 13 13 ASN H H 8.238 0.007 1 60 13 13 ASN C C 173.600 0.023 1 61 13 13 ASN CA C 52.537 0.044 1 62 13 13 ASN CB C 43.001 0.000 1 63 13 13 ASN N N 114.979 0.043 1 64 14 14 ILE H H 8.526 0.009 1 65 14 14 ILE C C 175.112 0.008 1 66 14 14 ILE CA C 58.440 0.031 1 67 14 14 ILE CB C 40.605 0.000 1 68 14 14 ILE N N 118.393 0.058 1 69 15 15 ALA H H 9.588 0.006 1 70 15 15 ALA C C 177.368 0.036 1 71 15 15 ALA CA C 51.838 0.016 1 72 15 15 ALA CB C 18.455 0.060 1 73 15 15 ALA N N 130.492 0.050 1 74 16 16 ILE H H 8.998 0.008 1 75 16 16 ILE C C 176.461 0.061 1 76 16 16 ILE CA C 62.212 0.051 1 77 16 16 ILE CB C 36.835 0.000 1 78 16 16 ILE N N 118.079 0.105 1 79 17 17 ILE H H 7.240 0.011 1 80 17 17 ILE C C 177.613 0.006 1 81 17 17 ILE CA C 57.818 0.060 1 82 17 17 ILE CB C 36.742 0.000 1 83 17 17 ILE N N 122.710 0.110 1 84 18 18 LYS H H 9.405 0.005 1 85 18 18 LYS C C 178.089 0.003 1 86 18 18 LYS CA C 55.960 0.004 1 87 18 18 LYS CB C 31.871 0.000 1 88 18 18 LYS N N 122.262 0.066 1 89 19 19 TYR C C 173.999 0.000 1 90 19 19 TYR CA C 54.034 0.000 1 91 20 20 TRP H H 8.105 0.010 1 92 20 20 TRP HE1 H 9.194 0.000 1 93 20 20 TRP C C 173.130 0.035 1 94 20 20 TRP CA C 58.039 0.000 1 95 20 20 TRP CB C 31.288 0.000 1 96 20 20 TRP N N 130.924 0.112 1 97 20 20 TRP NE1 N 126.512 0.000 1 98 21 21 GLY H H 7.370 0.010 1 99 21 21 GLY C C 171.749 0.000 1 100 21 21 GLY CA C 44.120 0.000 1 101 21 21 GLY N N 116.601 0.063 1 102 30 30 PRO C C 175.139 0.012 1 103 30 30 PRO CA C 61.860 0.000 1 104 30 30 PRO CB C 33.902 0.000 1 105 31 31 ALA H H 9.214 0.012 1 106 31 31 ALA C C 177.402 0.048 1 107 31 31 ALA CA C 52.576 0.057 1 108 31 31 ALA CB C 17.688 0.000 1 109 31 31 ALA N N 119.756 0.162 1 110 32 32 THR H H 7.020 0.010 1 111 32 32 THR C C 173.922 0.012 1 112 32 32 THR CA C 58.499 0.013 1 113 32 32 THR CB C 70.544 0.000 1 114 32 32 THR N N 102.975 0.082 1 115 33 33 SER H H 8.277 0.011 1 116 33 33 SER C C 171.955 0.037 1 117 33 33 SER CA C 58.132 0.055 1 118 33 33 SER CB C 61.106 0.041 1 119 33 33 SER N N 122.166 0.053 1 120 34 34 SER H H 8.644 0.006 1 121 34 34 SER C C 173.726 0.025 1 122 34 34 SER CA C 56.777 0.035 1 123 34 34 SER CB C 65.724 0.028 1 124 34 34 SER N N 111.134 0.057 1 125 35 35 ILE H H 7.977 0.005 1 126 35 35 ILE C C 175.011 0.005 1 127 35 35 ILE CA C 60.637 0.039 1 128 35 35 ILE CB C 43.147 0.000 1 129 35 35 ILE N N 117.752 0.023 1 130 36 36 SER H H 10.229 0.006 1 131 36 36 SER C C 171.782 0.032 1 132 36 36 SER CA C 55.862 0.033 1 133 36 36 SER CB C 67.392 0.079 1 134 36 36 SER N N 122.846 0.053 1 135 37 37 LEU H H 8.482 0.007 1 136 37 37 LEU C C 176.615 0.038 1 137 37 37 LEU CA C 53.483 0.059 1 138 37 37 LEU CB C 43.940 0.033 1 139 37 37 LEU N N 119.418 0.043 1 140 38 38 THR H H 9.177 0.008 1 141 38 38 THR C C 174.712 0.053 1 142 38 38 THR CA C 62.287 0.049 1 143 38 38 THR CB C 68.261 0.082 1 144 38 38 THR N N 123.201 0.038 1 145 39 39 LEU H H 8.918 0.005 1 146 39 39 LEU C C 175.422 0.008 1 147 39 39 LEU CA C 54.375 0.032 1 148 39 39 LEU CB C 41.597 0.000 1 149 39 39 LEU N N 129.272 0.025 1 150 40 40 GLU H H 7.810 0.008 1 151 40 40 GLU C C 176.593 0.041 1 152 40 40 GLU CA C 58.069 0.047 1 153 40 40 GLU CB C 29.678 0.000 1 154 40 40 GLU N N 117.776 0.082 1 155 41 41 ASN H H 8.224 0.012 1 156 41 41 ASN C C 174.831 0.021 1 157 41 41 ASN CA C 52.730 0.026 1 158 41 41 ASN CB C 38.583 0.000 1 159 41 41 ASN N N 113.030 0.071 1 160 42 42 MET H H 6.976 0.009 1 161 42 42 MET C C 173.322 0.042 1 162 42 42 MET CA C 54.078 0.060 1 163 42 42 MET CB C 35.171 0.000 1 164 42 42 MET N N 118.421 0.084 1 165 43 43 TYR H H 7.916 0.008 1 166 43 43 TYR C C 173.585 0.053 1 167 43 43 TYR CA C 55.564 0.000 1 168 43 43 TYR CB C 39.671 0.000 1 169 43 43 TYR N N 118.409 0.051 1 170 44 44 THR H H 8.582 0.009 1 171 44 44 THR C C 173.194 0.023 1 172 44 44 THR CA C 61.715 0.031 1 173 44 44 THR CB C 71.474 0.017 1 174 44 44 THR N N 115.736 0.070 1 175 45 45 GLU H H 9.033 0.006 1 176 45 45 GLU C C 175.237 0.036 1 177 45 45 GLU CA C 54.429 0.040 1 178 45 45 GLU CB C 33.023 0.030 1 179 45 45 GLU N N 127.353 0.050 1 180 46 46 THR H H 8.942 0.005 1 181 46 46 THR C C 172.558 0.024 1 182 46 46 THR CA C 62.355 0.015 1 183 46 46 THR CB C 72.023 0.008 1 184 46 46 THR N N 124.975 0.052 1 185 47 47 THR H H 9.237 0.006 1 186 47 47 THR C C 174.069 0.023 1 187 47 47 THR CA C 60.251 0.029 1 188 47 47 THR CB C 71.557 0.000 1 189 47 47 THR N N 125.800 0.117 1 190 48 48 LEU H H 8.479 0.006 1 191 48 48 LEU C C 174.924 0.003 1 192 48 48 LEU CA C 52.840 0.051 1 193 48 48 LEU CB C 43.706 0.065 1 194 48 48 LEU N N 127.889 0.073 1 195 49 49 SER H H 8.339 0.009 1 196 49 49 SER C C 170.570 0.000 1 197 49 49 SER CA C 55.376 0.002 1 198 49 49 SER CB C 63.771 0.000 1 199 49 49 SER N N 113.643 0.063 1 200 50 50 PRO C C 178.060 0.000 1 201 50 50 PRO CA C 63.552 0.009 1 202 50 50 PRO CB C 31.642 0.006 1 203 51 51 LEU H H 7.775 0.007 1 204 51 51 LEU C C 175.275 0.000 1 205 51 51 LEU CA C 52.149 0.000 1 206 51 51 LEU CB C 42.061 0.000 1 207 51 51 LEU N N 122.612 0.037 1 208 52 52 PRO C C 176.994 0.008 1 209 52 52 PRO CA C 62.574 0.028 1 210 52 52 PRO CB C 31.917 0.044 1 211 53 53 ALA H H 8.465 0.006 1 212 53 53 ALA C C 178.101 0.046 1 213 53 53 ALA CA C 53.946 0.079 1 214 53 53 ALA CB C 18.315 0.003 1 215 53 53 ALA N N 120.917 0.057 1 216 54 54 ASN H H 8.075 0.007 1 217 54 54 ASN C C 175.927 0.018 1 218 54 54 ASN CA C 53.313 0.035 1 219 54 54 ASN CB C 37.184 0.055 1 220 54 54 ASN N N 112.257 0.095 1 221 55 55 VAL H H 7.517 0.007 1 222 55 55 VAL C C 177.008 0.021 1 223 55 55 VAL CA C 62.022 0.040 1 224 55 55 VAL CB C 31.096 0.027 1 225 55 55 VAL N N 117.926 0.068 1 226 56 56 THR H H 8.346 0.006 1 227 56 56 THR C C 173.079 0.016 1 228 56 56 THR CA C 60.999 0.014 1 229 56 56 THR CB C 68.890 0.015 1 230 56 56 THR N N 110.147 0.078 1 231 57 57 ALA H H 6.546 0.008 1 232 57 57 ALA C C 176.019 0.015 1 233 57 57 ALA CA C 51.359 0.011 1 234 57 57 ALA CB C 21.463 0.002 1 235 57 57 ALA N N 122.435 0.060 1 236 58 58 ASP H H 7.968 0.006 1 237 58 58 ASP C C 175.841 0.037 1 238 58 58 ASP CA C 55.230 0.014 1 239 58 58 ASP CB C 41.653 0.080 1 240 58 58 ASP N N 118.700 0.031 1 241 59 59 GLU H H 8.376 0.008 1 242 59 59 GLU C C 174.610 0.039 1 243 59 59 GLU CA C 54.849 0.054 1 244 59 59 GLU CB C 34.819 0.000 1 245 59 59 GLU N N 117.992 0.087 1 246 60 60 PHE H H 9.048 0.009 1 247 60 60 PHE C C 171.851 0.000 1 248 60 60 PHE CA C 54.035 0.076 1 249 60 60 PHE N N 125.294 0.081 1 250 61 61 TYR H H 9.268 0.007 1 251 61 61 TYR C C 176.640 0.000 1 252 61 61 TYR CA C 56.209 0.007 1 253 61 61 TYR N N 128.116 0.040 1 254 62 62 ILE C C 177.888 0.007 1 255 62 62 ILE CA C 59.776 0.000 1 256 62 62 ILE CB C 39.182 0.000 1 257 63 63 ASN H H 9.562 0.005 1 258 63 63 ASN C C 175.932 0.004 1 259 63 63 ASN CA C 53.881 0.022 1 260 63 63 ASN CB C 36.391 0.000 1 261 63 63 ASN N N 130.112 0.103 1 262 64 64 GLY H H 9.320 0.009 1 263 64 64 GLY C C 174.135 0.019 1 264 64 64 GLY CA C 45.125 0.022 1 265 64 64 GLY N N 104.302 0.067 1 266 65 65 GLN H H 8.115 0.012 1 267 65 65 GLN C C 176.448 0.023 1 268 65 65 GLN CA C 53.842 0.090 1 269 65 65 GLN CB C 29.205 0.000 1 270 65 65 GLN N N 120.799 0.076 1 271 66 66 LEU H H 9.210 0.006 1 272 66 66 LEU C C 177.929 0.008 1 273 66 66 LEU CA C 55.976 0.108 1 274 66 66 LEU CB C 41.507 0.000 1 275 66 66 LEU N N 133.757 0.055 1 276 67 67 GLN H H 8.372 0.009 1 277 67 67 GLN C C 175.119 0.014 1 278 67 67 GLN CA C 53.913 0.025 1 279 67 67 GLN CB C 30.159 0.000 1 280 67 67 GLN N N 125.791 0.024 1 281 68 68 ASN H H 8.600 0.005 1 282 68 68 ASN C C 177.918 0.000 1 283 68 68 ASN CA C 52.575 0.014 1 284 68 68 ASN CB C 38.196 0.000 1 285 68 68 ASN N N 117.789 0.035 1 286 69 69 GLU C C 179.258 0.003 1 287 69 69 GLU CA C 59.969 0.031 1 288 70 70 VAL H H 7.827 0.009 1 289 70 70 VAL C C 179.675 0.081 1 290 70 70 VAL CA C 65.665 0.027 1 291 70 70 VAL CB C 30.992 0.000 1 292 70 70 VAL N N 123.872 0.077 1 293 71 71 GLU H H 8.639 0.006 1 294 71 71 GLU C C 180.006 0.049 1 295 71 71 GLU CA C 58.169 0.035 1 296 71 71 GLU CB C 28.723 0.000 1 297 71 71 GLU N N 120.627 0.124 1 298 72 72 HIS H H 8.292 0.008 1 299 72 72 HIS C C 177.404 0.097 1 300 72 72 HIS CA C 62.038 0.004 1 301 72 72 HIS CB C 34.797 0.000 1 302 72 72 HIS N N 117.198 0.116 1 303 73 73 ALA H H 7.844 0.007 1 304 73 73 ALA C C 180.638 0.029 1 305 73 73 ALA CA C 55.063 0.020 1 306 73 73 ALA CB C 17.116 0.000 1 307 73 73 ALA N N 121.161 0.047 1 308 74 74 LYS H H 7.620 0.010 1 309 74 74 LYS C C 179.270 0.035 1 310 74 74 LYS CA C 59.115 0.017 1 311 74 74 LYS CB C 32.129 0.000 1 312 74 74 LYS N N 118.165 0.081 1 313 75 75 MET H H 7.532 0.009 1 314 75 75 MET C C 179.566 0.053 1 315 75 75 MET CA C 56.465 0.012 1 316 75 75 MET CB C 32.012 0.000 1 317 75 75 MET N N 116.011 0.042 1 318 76 76 SER H H 8.862 0.006 1 319 76 76 SER C C 175.248 0.028 1 320 76 76 SER CA C 63.257 0.078 1 321 76 76 SER CB C 62.120 0.000 1 322 76 76 SER N N 117.741 0.048 1 323 77 77 LYS H H 7.469 0.008 1 324 77 77 LYS C C 179.447 0.013 1 325 77 77 LYS CA C 58.773 0.008 1 326 77 77 LYS CB C 31.638 0.095 1 327 77 77 LYS N N 119.556 0.065 1 328 78 78 ILE H H 7.005 0.008 1 329 78 78 ILE C C 177.803 0.022 1 330 78 78 ILE CA C 63.828 0.026 1 331 78 78 ILE CB C 36.036 0.000 1 332 78 78 ILE N N 119.302 0.050 1 333 79 79 ILE H H 7.932 0.007 1 334 79 79 ILE C C 179.119 0.000 1 335 79 79 ILE CA C 65.077 0.007 1 336 79 79 ILE CB C 36.702 0.000 1 337 79 79 ILE N N 119.097 0.065 1 338 80 80 ASP H H 8.708 0.009 1 339 80 80 ASP C C 177.897 0.007 1 340 80 80 ASP CA C 56.757 0.025 1 341 80 80 ASP CB C 40.304 0.000 1 342 80 80 ASP N N 118.362 0.055 1 343 81 81 ARG H H 7.313 0.009 1 344 81 81 ARG C C 176.934 0.000 1 345 81 81 ARG CA C 58.279 0.008 1 346 81 81 ARG CB C 28.571 0.000 1 347 81 81 ARG N N 119.929 0.105 1 348 82 82 TYR H H 7.290 0.010 1 349 82 82 TYR C C 174.742 0.000 1 350 82 82 TYR CA C 58.235 0.000 1 351 82 82 TYR CB C 40.380 0.000 1 352 82 82 TYR N N 116.547 0.091 1 353 83 83 ARG H H 7.722 0.007 1 354 83 83 ARG C C 173.813 0.000 1 355 83 83 ARG CA C 53.785 0.021 1 356 83 83 ARG CB C 30.739 0.000 1 357 83 83 ARG N N 122.412 0.091 1 358 84 84 PRO C C 176.239 0.010 1 359 84 84 PRO CA C 62.341 0.024 1 360 84 84 PRO CB C 31.693 0.012 1 361 85 85 ALA H H 8.310 0.006 1 362 85 85 ALA C C 179.474 0.019 1 363 85 85 ALA CA C 53.220 0.015 1 364 85 85 ALA CB C 17.422 0.017 1 365 85 85 ALA N N 125.192 0.027 1 366 86 86 GLY H H 8.618 0.010 1 367 86 86 GLY C C 174.728 0.000 1 368 86 86 GLY CA C 45.076 0.018 1 369 86 86 GLY N N 111.541 0.013 1 370 87 87 GLU H H 7.539 0.007 1 371 87 87 GLU C C 176.839 0.021 1 372 87 87 GLU CA C 56.757 0.019 1 373 87 87 GLU CB C 30.255 0.019 1 374 87 87 GLU N N 121.030 0.025 1 375 88 88 GLY H H 8.238 0.008 1 376 88 88 GLY C C 173.522 0.014 1 377 88 88 GLY CA C 44.061 0.003 1 378 88 88 GLY N N 108.063 0.039 1 379 89 89 PHE H H 8.267 0.005 1 380 89 89 PHE C C 175.622 0.036 1 381 89 89 PHE CA C 58.334 0.003 1 382 89 89 PHE CB C 39.638 0.091 1 383 89 89 PHE N N 119.198 0.047 1 384 90 90 VAL H H 10.122 0.006 1 385 90 90 VAL C C 173.718 0.004 1 386 90 90 VAL CA C 59.532 0.019 1 387 90 90 VAL CB C 35.095 0.016 1 388 90 90 VAL N N 117.275 0.047 1 389 91 91 ARG H H 9.207 0.008 1 390 91 91 ARG C C 174.866 0.052 1 391 91 91 ARG CA C 54.164 0.037 1 392 91 91 ARG CB C 30.759 0.056 1 393 91 91 ARG N N 123.262 0.089 1 394 92 92 ILE H H 9.540 0.008 1 395 92 92 ILE C C 174.924 0.027 1 396 92 92 ILE CA C 59.824 0.015 1 397 92 92 ILE CB C 39.597 0.061 1 398 92 92 ILE N N 130.022 0.082 1 399 93 93 ASP H H 9.145 0.004 1 400 93 93 ASP C C 175.482 0.061 1 401 93 93 ASP CA C 53.631 0.071 1 402 93 93 ASP CB C 43.922 0.030 1 403 93 93 ASP N N 126.768 0.034 1 404 94 94 THR H H 8.821 0.010 1 405 94 94 THR C C 173.120 0.020 1 406 94 94 THR CA C 61.542 0.038 1 407 94 94 THR CB C 71.176 0.030 1 408 94 94 THR N N 122.582 0.056 1 409 95 95 GLN H H 9.415 0.008 1 410 95 95 GLN C C 174.882 0.026 1 411 95 95 GLN CA C 53.937 0.030 1 412 95 95 GLN CB C 30.687 0.000 1 413 95 95 GLN N N 127.200 0.052 1 414 96 96 ASN H H 9.375 0.006 1 415 96 96 ASN C C 174.760 0.028 1 416 96 96 ASN CA C 52.288 0.032 1 417 96 96 ASN CB C 40.367 0.026 1 418 96 96 ASN N N 124.241 0.044 1 419 97 97 ASN H H 8.262 0.010 1 420 97 97 ASN C C 175.004 0.083 1 421 97 97 ASN CA C 52.329 0.001 1 422 97 97 ASN CB C 40.505 0.000 1 423 97 97 ASN N N 123.950 0.120 1 424 98 98 MET H H 7.837 0.007 1 425 98 98 MET C C 173.696 0.000 1 426 98 98 MET CA C 53.184 0.056 1 427 98 98 MET CB C 28.853 0.000 1 428 98 98 MET N N 119.747 0.048 1 429 99 99 PRO C C 175.406 0.015 1 430 99 99 PRO CA C 58.891 0.006 1 431 100 100 THR H H 8.774 0.007 1 432 100 100 THR C C 179.152 0.000 1 433 100 100 THR CA C 57.925 0.019 1 434 100 100 THR N N 119.570 0.070 1 435 101 101 ALA H H 8.176 0.004 1 436 101 101 ALA C C 176.110 0.000 1 437 101 101 ALA CA C 54.541 0.022 1 438 101 101 ALA CB C 17.791 0.005 1 439 101 101 ALA N N 122.257 0.025 1 440 102 102 ALA H H 7.737 0.009 1 441 102 102 ALA CA C 61.535 0.041 1 442 102 102 ALA CB C 17.777 0.000 1 443 102 102 ALA N N 117.773 0.064 1 444 112 112 SER C C 177.090 0.022 1 445 113 113 ALA H H 8.017 0.009 1 446 113 113 ALA C C 178.931 0.009 1 447 113 113 ALA CA C 55.080 0.042 1 448 113 113 ALA CB C 17.137 0.038 1 449 113 113 ALA N N 122.958 0.133 1 450 114 114 LEU H H 7.683 0.004 1 451 114 114 LEU C C 179.269 0.030 1 452 114 114 LEU CA C 57.612 0.045 1 453 114 114 LEU CB C 40.527 0.034 1 454 114 114 LEU N N 118.665 0.094 1 455 115 115 VAL H H 7.835 0.008 1 456 115 115 VAL C C 177.844 0.043 1 457 115 115 VAL CA C 67.464 0.031 1 458 115 115 VAL CB C 31.158 0.000 1 459 115 115 VAL N N 121.025 0.056 1 460 116 116 LYS H H 7.987 0.005 1 461 116 116 LYS C C 179.224 0.042 1 462 116 116 LYS CA C 59.893 0.018 1 463 116 116 LYS CB C 32.535 0.000 1 464 116 116 LYS N N 119.439 0.129 1 465 117 117 ALA H H 9.019 0.007 1 466 117 117 ALA C C 179.344 0.032 1 467 117 117 ALA CA C 54.738 0.033 1 468 117 117 ALA CB C 17.168 0.000 1 469 117 117 ALA N N 123.349 0.097 1 470 118 118 CYS H H 8.638 0.012 1 471 118 118 CYS C C 176.906 0.021 1 472 118 118 CYS CA C 64.786 0.011 1 473 118 118 CYS CB C 27.279 0.000 1 474 118 118 CYS N N 117.712 0.103 1 475 119 119 ASN H H 7.558 0.004 1 476 119 119 ASN C C 177.430 0.073 1 477 119 119 ASN CA C 56.945 0.011 1 478 119 119 ASN CB C 39.824 0.000 1 479 119 119 ASN N N 117.146 0.045 1 480 120 120 ALA H H 7.335 0.011 1 481 120 120 ALA C C 179.303 0.026 1 482 120 120 ALA CA C 54.345 0.052 1 483 120 120 ALA CB C 18.426 0.000 1 484 120 120 ALA N N 120.514 0.057 1 485 121 121 TYR H H 9.256 0.010 1 486 121 121 TYR C C 176.797 0.060 1 487 121 121 TYR CA C 61.181 0.077 1 488 121 121 TYR CB C 40.405 0.000 1 489 121 121 TYR N N 120.772 0.085 1 490 122 122 PHE H H 8.055 0.014 1 491 122 122 PHE C C 173.821 0.046 1 492 122 122 PHE CA C 57.303 0.042 1 493 122 122 PHE CB C 37.385 0.000 1 494 122 122 PHE N N 112.413 0.062 1 495 123 123 LYS H H 7.213 0.008 1 496 123 123 LYS C C 176.938 0.019 1 497 123 123 LYS CA C 56.081 0.049 1 498 123 123 LYS CB C 27.780 0.000 1 499 123 123 LYS N N 116.126 0.095 1 500 124 124 LEU H H 7.989 0.010 1 501 124 124 LEU C C 179.849 0.075 1 502 124 124 LEU CA C 56.143 0.032 1 503 124 124 LEU CB C 39.983 0.000 1 504 124 124 LEU N N 117.251 0.031 1 505 125 125 GLY H H 8.594 0.006 1 506 125 125 GLY C C 175.362 0.031 1 507 125 125 GLY CA C 45.933 0.013 1 508 125 125 GLY N N 106.797 0.032 1 509 126 126 LEU H H 8.522 0.004 1 510 126 126 LEU C C 177.807 0.022 1 511 126 126 LEU CA C 54.978 0.010 1 512 126 126 LEU CB C 40.623 0.000 1 513 126 126 LEU N N 121.747 0.109 1 514 127 127 ASP H H 8.586 0.005 1 515 127 127 ASP C C 175.957 0.015 1 516 127 127 ASP CA C 52.198 0.020 1 517 127 127 ASP CB C 40.881 0.000 1 518 127 127 ASP N N 122.627 0.016 1 519 128 128 ARG H H 8.510 0.005 1 520 128 128 ARG C C 177.598 0.011 1 521 128 128 ARG CA C 60.236 0.032 1 522 128 128 ARG CB C 28.879 0.045 1 523 128 128 ARG N N 119.636 0.033 1 524 129 129 SER H H 8.149 0.005 1 525 129 129 SER C C 177.775 0.045 1 526 129 129 SER CA C 61.063 0.043 1 527 129 129 SER CB C 62.449 0.057 1 528 129 129 SER N N 114.020 0.029 1 529 130 130 GLN H H 8.346 0.006 1 530 130 130 GLN C C 179.936 0.009 1 531 130 130 GLN CA C 58.162 0.016 1 532 130 130 GLN CB C 29.066 0.000 1 533 130 130 GLN N N 122.545 0.088 1 534 131 131 LEU H H 8.902 0.006 1 535 131 131 LEU C C 177.911 0.035 1 536 131 131 LEU CA C 57.042 0.002 1 537 131 131 LEU CB C 40.980 0.000 1 538 131 131 LEU N N 122.692 0.056 1 539 132 132 ALA H H 8.066 0.013 1 540 132 132 ALA C C 179.747 0.022 1 541 132 132 ALA CA C 55.000 0.083 1 542 132 132 ALA CB C 16.844 0.000 1 543 132 132 ALA N N 121.174 0.122 1 544 133 133 GLN H H 7.320 0.006 1 545 133 133 GLN C C 178.751 0.008 1 546 133 133 GLN CA C 57.817 0.047 1 547 133 133 GLN CB C 27.334 0.020 1 548 133 133 GLN N N 114.712 0.120 1 549 134 134 GLU H H 7.951 0.008 1 550 134 134 GLU C C 180.187 0.066 1 551 134 134 GLU CA C 58.259 0.010 1 552 134 134 GLU CB C 28.828 0.000 1 553 134 134 GLU N N 119.459 0.089 1 554 135 135 ALA H H 8.689 0.009 1 555 135 135 ALA C C 179.225 0.000 1 556 135 135 ALA CA C 54.401 0.001 1 557 135 135 ALA CB C 17.782 0.000 1 558 135 135 ALA N N 121.229 0.109 1 559 136 136 LYS C C 177.876 0.015 1 560 136 136 LYS CA C 58.928 0.047 1 561 137 137 PHE H H 7.376 0.013 1 562 137 137 PHE C C 177.016 0.037 1 563 137 137 PHE CA C 60.747 0.024 1 564 137 137 PHE CB C 37.888 0.076 1 565 137 137 PHE N N 115.761 0.073 1 566 138 138 ALA H H 7.472 0.010 1 567 138 138 ALA C C 178.386 0.000 1 568 138 138 ALA CA C 53.278 0.025 1 569 138 138 ALA CB C 18.964 0.000 1 570 138 138 ALA N N 119.204 0.058 1 571 139 139 SER H H 8.301 0.009 1 572 139 139 SER CA C 58.074 0.036 1 573 139 139 SER CB C 65.746 0.000 1 574 139 139 SER N N 111.400 0.071 1 575 142 142 SER C C 176.469 0.000 1 576 142 142 SER CA C 61.588 0.000 1 577 143 143 SER H H 7.578 0.009 1 578 143 143 SER C C 175.705 0.009 1 579 143 143 SER CA C 61.302 0.013 1 580 143 143 SER CB C 62.633 0.000 1 581 143 143 SER N N 117.923 0.101 1 582 144 144 ARG H H 7.040 0.008 1 583 144 144 ARG C C 179.182 0.005 1 584 144 144 ARG CA C 58.716 0.012 1 585 144 144 ARG CB C 28.446 0.000 1 586 144 144 ARG N N 117.738 0.072 1 587 145 145 SER H H 7.768 0.006 1 588 145 145 SER C C 173.383 0.000 1 589 145 145 SER CA C 60.326 0.047 1 590 145 145 SER CB C 63.500 0.000 1 591 145 145 SER N N 114.113 0.042 1 592 146 146 PHE H H 7.484 0.006 1 593 146 146 PHE C C 174.242 0.000 1 594 146 146 PHE CA C 60.368 0.014 1 595 146 146 PHE CB C 37.907 0.024 1 596 146 146 PHE N N 117.679 0.021 1 597 147 147 TYR H H 7.292 0.008 1 598 147 147 TYR C C 173.319 0.016 1 599 147 147 TYR CA C 56.993 0.030 1 600 147 147 TYR CB C 41.315 0.012 1 601 147 147 TYR N N 117.192 0.042 1 602 148 148 GLY H H 8.470 0.007 1 603 148 148 GLY C C 173.648 0.000 1 604 148 148 GLY CA C 45.007 0.010 1 605 148 148 GLY N N 108.315 0.048 1 606 149 149 PRO C C 175.296 0.001 1 607 149 149 PRO CA C 64.751 0.004 1 608 149 149 PRO CB C 34.343 0.000 1 609 150 150 LEU H H 8.355 0.005 1 610 150 150 LEU C C 176.514 0.027 1 611 150 150 LEU CA C 54.569 0.033 1 612 150 150 LEU CB C 45.697 0.079 1 613 150 150 LEU N N 120.327 0.037 1 614 151 151 GLY H H 8.575 0.008 1 615 151 151 GLY C C 170.989 0.018 1 616 151 151 GLY CA C 43.021 0.031 1 617 151 151 GLY N N 111.336 0.058 1 618 152 152 ALA H H 8.698 0.004 1 619 152 152 ALA C C 174.149 0.011 1 620 152 152 ALA CA C 49.977 0.004 1 621 152 152 ALA CB C 22.665 0.000 1 622 152 152 ALA N N 123.011 0.029 1 623 153 153 TRP H H 8.697 0.007 1 624 153 153 TRP C C 174.293 0.033 1 625 153 153 TRP CA C 52.551 0.032 1 626 153 153 TRP CB C 31.725 0.000 1 627 153 153 TRP N N 120.969 0.024 1 628 154 154 ASP H H 9.032 0.004 1 629 154 154 ASP C C 176.802 0.006 1 630 154 154 ASP CA C 53.435 0.026 1 631 154 154 ASP CB C 44.264 0.000 1 632 154 154 ASP N N 126.646 0.042 1 633 155 155 LYS H H 9.250 0.009 1 634 155 155 LYS C C 176.454 0.000 1 635 155 155 LYS CA C 57.609 0.031 1 636 155 155 LYS CB C 30.666 0.000 1 637 155 155 LYS N N 127.429 0.038 1 638 156 156 ASP H H 8.048 0.005 1 639 156 156 ASP C C 177.222 0.048 1 640 156 156 ASP CA C 56.510 0.000 1 641 156 156 ASP CB C 41.057 0.000 1 642 156 156 ASP N N 122.409 0.081 1 643 157 157 SER H H 9.066 0.009 1 644 157 157 SER C C 177.127 0.046 1 645 157 157 SER CA C 57.926 0.014 1 646 157 157 SER CB C 64.028 0.017 1 647 157 157 SER N N 115.491 0.057 1 648 158 158 GLY H H 8.027 0.005 1 649 158 158 GLY C C 174.239 0.009 1 650 158 158 GLY CA C 46.201 0.016 1 651 158 158 GLY N N 113.683 0.029 1 652 159 159 GLU H H 8.153 0.008 1 653 159 159 GLU C C 174.887 0.015 1 654 159 159 GLU CA C 57.166 0.025 1 655 159 159 GLU CB C 30.810 0.000 1 656 159 159 GLU N N 120.944 0.046 1 657 160 160 ILE H H 7.789 0.006 1 658 160 160 ILE C C 176.535 0.043 1 659 160 160 ILE CA C 57.734 0.044 1 660 160 160 ILE CB C 36.306 0.000 1 661 160 160 ILE N N 123.901 0.026 1 662 161 161 TYR H H 8.775 0.008 1 663 161 161 TYR C C 170.729 0.000 1 664 161 161 TYR CA C 54.430 0.036 1 665 161 161 TYR CB C 37.841 0.000 1 666 161 161 TYR N N 125.320 0.080 1 667 162 162 PRO C C 176.044 0.007 1 668 162 162 PRO CA C 61.102 0.044 1 669 162 162 PRO CB C 31.352 0.000 1 670 163 163 VAL H H 6.790 0.009 1 671 163 163 VAL C C 175.312 0.022 1 672 163 163 VAL CA C 60.547 0.027 1 673 163 163 VAL CB C 32.723 0.000 1 674 163 163 VAL N N 119.817 0.030 1 675 164 164 GLU H H 8.428 0.006 1 676 164 164 GLU C C 175.310 0.012 1 677 164 164 GLU CA C 56.460 0.030 1 678 164 164 GLU CB C 30.507 0.000 1 679 164 164 GLU N N 127.197 0.032 1 680 165 165 THR H H 7.690 0.007 1 681 165 165 THR C C 172.554 0.027 1 682 165 165 THR CA C 61.408 0.017 1 683 165 165 THR CB C 68.584 0.039 1 684 165 165 THR N N 115.449 0.024 1 685 166 166 ASP H H 9.348 0.009 1 686 166 166 ASP C C 177.568 0.030 1 687 166 166 ASP CA C 54.319 0.053 1 688 166 166 ASP CB C 41.402 0.000 1 689 166 166 ASP N N 125.619 0.151 1 690 167 167 LEU H H 8.185 0.010 1 691 167 167 LEU C C 176.138 0.035 1 692 167 167 LEU CA C 55.159 0.042 1 693 167 167 LEU CB C 42.687 0.009 1 694 167 167 LEU N N 123.462 0.076 1 695 168 168 LYS H H 8.634 0.013 1 696 168 168 LYS C C 176.748 0.017 1 697 168 168 LYS CA C 54.207 0.029 1 698 168 168 LYS CB C 31.054 0.000 1 699 168 168 LYS N N 122.410 0.080 1 700 169 169 LEU H H 9.165 0.006 1 701 169 169 LEU C C 175.181 0.020 1 702 169 169 LEU CA C 54.059 0.038 1 703 169 169 LEU CB C 44.137 0.000 1 704 169 169 LEU N N 126.983 0.030 1 705 170 170 ALA H H 9.024 0.005 1 706 170 170 ALA C C 173.716 0.033 1 707 170 170 ALA CA C 51.353 0.028 1 708 170 170 ALA CB C 23.393 0.000 1 709 170 170 ALA N N 122.311 0.031 1 710 171 171 MET H H 8.568 0.006 1 711 171 171 MET C C 174.040 0.086 1 712 171 171 MET CA C 53.718 0.018 1 713 171 171 MET CB C 37.174 0.000 1 714 171 171 MET N N 116.463 0.035 1 715 172 172 ILE H H 9.318 0.005 1 716 172 172 ILE C C 175.035 0.000 1 717 172 172 ILE CA C 60.046 0.032 1 718 172 172 ILE CB C 39.876 0.000 1 719 172 172 ILE N N 124.124 0.046 1 720 173 173 ASN H H 9.575 0.003 1 721 173 173 ASN C C 173.739 0.025 1 722 173 173 ASN CA C 55.445 0.001 1 723 173 173 ASN CB C 32.605 0.000 1 724 173 173 ASN N N 128.004 0.076 1 725 174 174 LEU H H 8.435 0.006 1 726 174 174 LEU C C 175.996 0.068 1 727 174 174 LEU CA C 53.081 0.017 1 728 174 174 LEU CB C 39.132 0.000 1 729 174 174 LEU N N 124.640 0.165 1 730 175 175 VAL H H 8.438 0.004 1 731 175 175 VAL C C 175.521 0.034 1 732 175 175 VAL CA C 62.475 0.035 1 733 175 175 VAL CB C 29.452 0.000 1 734 175 175 VAL N N 125.022 0.030 1 735 176 176 LEU H H 8.176 0.005 1 736 176 176 LEU C C 177.147 0.004 1 737 176 176 LEU CA C 54.275 0.032 1 738 176 176 LEU CB C 41.018 0.076 1 739 176 176 LEU N N 129.979 0.059 1 740 177 177 GLU H H 8.242 0.006 1 741 177 177 GLU C C 175.493 0.015 1 742 177 177 GLU CA C 56.067 0.021 1 743 177 177 GLU CB C 31.046 0.000 1 744 177 177 GLU N N 120.153 0.050 1 745 182 182 PRO C C 176.764 0.002 1 746 182 182 PRO CA C 62.765 0.000 1 747 182 182 PRO CB C 31.750 0.000 1 748 183 183 ILE H H 8.047 0.007 1 749 183 183 ILE C C 176.809 0.001 1 750 183 183 ILE CA C 61.061 0.005 1 751 183 183 ILE CB C 38.239 0.000 1 752 183 183 ILE N N 121.009 0.032 1 753 187 187 ASP C C 179.218 0.032 1 754 187 187 ASP CA C 56.260 0.073 1 755 188 188 GLY H H 8.983 0.014 1 756 188 188 GLY C C 175.706 0.000 1 757 188 188 GLY CA C 47.101 0.012 1 758 188 188 GLY N N 111.958 0.070 1 759 189 189 MET H H 8.399 0.012 1 760 189 189 MET C C 177.174 0.009 1 761 189 189 MET CA C 59.474 0.026 1 762 189 189 MET CB C 32.006 0.000 1 763 189 189 MET N N 122.312 0.189 1 764 190 190 LYS H H 7.065 0.009 1 765 190 190 LYS C C 177.797 0.065 1 766 190 190 LYS CA C 59.192 0.059 1 767 190 190 LYS CB C 32.008 0.034 1 768 190 190 LYS N N 122.523 0.097 1 769 191 191 LEU H H 7.616 0.006 1 770 191 191 LEU C C 181.786 0.000 1 771 191 191 LEU CA C 57.375 0.000 1 772 191 191 LEU CB C 41.179 0.000 1 773 191 191 LEU N N 119.263 0.070 1 774 192 192 CYS H H 7.997 0.010 1 775 192 192 CYS C C 176.326 0.000 1 776 192 192 CYS CA C 63.866 0.000 1 777 192 192 CYS CB C 26.224 0.000 1 778 192 192 CYS N N 119.860 0.052 1 779 193 193 VAL H H 7.999 0.009 1 780 193 193 VAL C C 179.018 0.000 1 781 193 193 VAL CA C 65.629 0.000 1 782 193 193 VAL CB C 30.547 0.000 1 783 193 193 VAL N N 122.313 0.105 1 784 194 194 GLU H H 7.902 0.007 1 785 194 194 GLU C C 179.162 0.003 1 786 194 194 GLU CA C 58.488 0.036 1 787 194 194 GLU CB C 30.452 0.000 1 788 194 194 GLU N N 115.014 0.046 1 789 195 195 THR H H 7.959 0.004 1 790 195 195 THR C C 175.976 0.018 1 791 195 195 THR CA C 62.104 0.045 1 792 195 195 THR CB C 72.787 0.000 1 793 195 195 THR N N 105.714 0.210 1 794 196 196 SER H H 8.924 0.008 1 795 196 196 SER C C 179.473 0.013 1 796 196 196 SER CA C 59.258 0.043 1 797 196 196 SER CB C 62.069 0.000 1 798 196 196 SER N N 118.174 0.094 1 799 197 197 THR H H 8.177 0.010 1 800 197 197 THR C C 176.159 0.094 1 801 197 197 THR CA C 63.765 0.042 1 802 197 197 THR CB C 68.207 0.000 1 803 197 197 THR N N 121.891 0.068 1 804 198 198 THR H H 7.669 0.008 1 805 198 198 THR C C 175.510 0.000 1 806 198 198 THR CA C 60.610 0.047 1 807 198 198 THR CB C 69.136 0.000 1 808 198 198 THR N N 110.308 0.000 1 809 199 199 PHE H H 7.513 0.011 1 810 199 199 PHE C C 176.843 0.047 1 811 199 199 PHE CA C 63.646 0.021 1 812 199 199 PHE CB C 39.521 0.000 1 813 199 199 PHE N N 126.328 0.069 1 814 200 200 ASP H H 8.818 0.007 1 815 200 200 ASP C C 179.146 0.034 1 816 200 200 ASP CA C 57.561 0.008 1 817 200 200 ASP CB C 39.606 0.000 1 818 200 200 ASP N N 118.042 0.069 1 819 201 201 ASP H H 7.794 0.005 1 820 201 201 ASP C C 178.452 0.038 1 821 201 201 ASP CA C 57.254 0.022 1 822 201 201 ASP CB C 40.265 0.000 1 823 201 201 ASP N N 121.131 0.091 1 824 202 202 TRP H H 7.874 0.005 1 825 202 202 TRP HE1 H 9.876 0.007 1 826 202 202 TRP C C 178.541 0.029 1 827 202 202 TRP CA C 58.992 0.008 1 828 202 202 TRP CB C 28.273 0.000 1 829 202 202 TRP N N 124.252 0.048 1 830 202 202 TRP NE1 N 127.596 0.120 1 831 203 203 VAL H H 8.141 0.007 1 832 203 203 VAL C C 179.173 0.029 1 833 203 203 VAL CA C 66.645 0.027 1 834 203 203 VAL CB C 30.934 0.000 1 835 203 203 VAL N N 123.125 0.029 1 836 204 204 ARG H H 7.773 0.011 1 837 204 204 ARG C C 179.884 0.010 1 838 204 204 ARG CA C 59.148 0.025 1 839 204 204 ARG CB C 29.666 0.000 1 840 204 204 ARG N N 120.521 0.045 1 841 205 205 GLN H H 8.650 0.006 1 842 205 205 GLN C C 178.624 0.052 1 843 205 205 GLN CA C 58.014 0.091 1 844 205 205 GLN CB C 27.502 0.012 1 845 205 205 GLN N N 120.963 0.113 1 846 206 206 SER H H 8.095 0.008 1 847 206 206 SER C C 174.917 0.067 1 848 206 206 SER CA C 63.221 0.005 1 849 206 206 SER CB C 61.447 0.000 1 850 206 206 SER N N 115.987 0.059 1 851 207 207 GLU H H 6.974 0.008 1 852 207 207 GLU C C 178.762 0.011 1 853 207 207 GLU CA C 59.682 0.032 1 854 207 207 GLU CB C 28.860 0.000 1 855 207 207 GLU N N 118.871 0.083 1 856 208 208 LYS H H 6.771 0.010 1 857 208 208 LYS C C 177.962 0.003 1 858 208 208 LYS CA C 58.184 0.038 1 859 208 208 LYS CB C 31.265 0.000 1 860 208 208 LYS N N 119.739 0.074 1 861 209 209 ASP H H 8.459 0.010 1 862 209 209 ASP C C 177.756 0.004 1 863 209 209 ASP CA C 57.452 0.045 1 864 209 209 ASP CB C 39.977 0.045 1 865 209 209 ASP N N 120.923 0.073 1 866 210 210 TYR H H 8.471 0.011 1 867 210 210 TYR C C 175.714 0.026 1 868 210 210 TYR CA C 60.572 0.058 1 869 210 210 TYR CB C 37.888 0.000 1 870 210 210 TYR N N 119.319 0.068 1 871 211 211 GLN H H 7.131 0.009 1 872 211 211 GLN C C 179.848 0.022 1 873 211 211 GLN CA C 58.042 0.014 1 874 211 211 GLN CB C 27.287 0.000 1 875 211 211 GLN N N 115.005 0.083 1 876 212 212 ASP H H 8.681 0.009 1 877 212 212 ASP C C 176.958 0.015 1 878 212 212 ASP CA C 56.522 0.063 1 879 212 212 ASP CB C 39.405 0.000 1 880 212 212 ASP N N 120.539 0.102 1 881 213 213 MET H H 8.417 0.008 1 882 213 213 MET C C 178.215 0.046 1 883 213 213 MET CA C 57.096 0.030 1 884 213 213 MET CB C 29.653 0.000 1 885 213 213 MET N N 119.287 0.082 1 886 214 214 LEU H H 7.342 0.009 1 887 214 214 LEU C C 180.685 0.024 1 888 214 214 LEU CA C 58.143 0.002 1 889 214 214 LEU CB C 40.929 0.000 1 890 214 214 LEU N N 117.516 0.090 1 891 215 215 ILE H H 6.921 0.010 1 892 215 215 ILE C C 178.328 0.069 1 893 215 215 ILE CA C 63.888 0.046 1 894 215 215 ILE CB C 36.285 0.000 1 895 215 215 ILE N N 120.660 0.099 1 896 216 216 TYR H H 8.366 0.006 1 897 216 216 TYR C C 179.343 0.017 1 898 216 216 TYR CA C 58.368 0.065 1 899 216 216 TYR CB C 37.140 0.000 1 900 216 216 TYR N N 120.612 0.092 1 901 217 217 LEU H H 8.607 0.007 1 902 217 217 LEU C C 179.811 0.015 1 903 217 217 LEU CA C 58.250 0.020 1 904 217 217 LEU CB C 40.955 0.000 1 905 217 217 LEU N N 118.850 0.034 1 906 218 218 LYS H H 7.286 0.006 1 907 218 218 LYS C C 178.788 0.014 1 908 218 218 LYS CA C 58.521 0.034 1 909 218 218 LYS CB C 31.199 0.000 1 910 218 218 LYS N N 121.970 0.009 1 911 219 219 GLU H H 8.121 0.009 1 912 219 219 GLU C C 175.896 0.039 1 913 219 219 GLU CA C 55.868 0.003 1 914 219 219 GLU CB C 29.023 0.000 1 915 219 219 GLU N N 115.522 0.053 1 916 220 220 ASN H H 7.900 0.006 1 917 220 220 ASN C C 174.364 0.002 1 918 220 220 ASN CA C 54.572 0.079 1 919 220 220 ASN CB C 36.910 0.000 1 920 220 220 ASN N N 116.185 0.017 1 921 221 221 ASP H H 7.926 0.005 1 922 221 221 ASP C C 175.142 0.006 1 923 221 221 ASP CA C 52.225 0.032 1 924 221 221 ASP CB C 39.876 0.000 1 925 221 221 ASP N N 118.876 0.015 1 926 222 222 PHE H H 8.419 0.008 1 927 222 222 PHE C C 175.488 0.052 1 928 222 222 PHE CA C 61.350 0.021 1 929 222 222 PHE CB C 38.298 0.049 1 930 222 222 PHE N N 123.894 0.064 1 931 223 223 ALA H H 8.159 0.007 1 932 223 223 ALA C C 179.897 0.032 1 933 223 223 ALA CA C 54.398 0.038 1 934 223 223 ALA CB C 17.244 0.045 1 935 223 223 ALA N N 120.024 0.146 1 936 224 224 LYS H H 6.947 0.011 1 937 224 224 LYS C C 180.172 0.041 1 938 224 224 LYS CA C 58.589 0.024 1 939 224 224 LYS CB C 29.809 0.000 1 940 224 224 LYS N N 115.950 0.068 1 941 225 225 ILE H H 7.698 0.009 1 942 225 225 ILE C C 179.799 0.006 1 943 225 225 ILE CA C 64.409 0.012 1 944 225 225 ILE CB C 38.171 0.000 1 945 225 225 ILE N N 119.828 0.080 1 946 226 226 GLY H H 8.403 0.007 1 947 226 226 GLY C C 175.333 0.002 1 948 226 226 GLY CA C 45.870 0.059 1 949 226 226 GLY N N 112.653 0.063 1 950 227 227 GLU H H 7.556 0.008 1 951 227 227 GLU C C 180.219 0.000 1 952 227 227 GLU CA C 58.800 0.000 1 953 227 227 GLU CB C 28.760 0.000 1 954 227 227 GLU N N 121.004 0.027 1 955 228 228 LEU H H 7.549 0.009 1 956 228 228 LEU C C 177.670 0.055 1 957 228 228 LEU CA C 56.911 0.007 1 958 228 228 LEU CB C 41.180 0.000 1 959 228 228 LEU N N 121.204 0.141 1 960 229 229 THR H H 8.093 0.010 1 961 229 229 THR C C 178.547 0.005 1 962 229 229 THR CA C 67.710 0.000 1 963 229 229 THR N N 120.117 0.076 1 964 230 230 GLU H H 7.630 0.010 1 965 230 230 GLU C C 178.409 0.050 1 966 230 230 GLU CA C 59.963 0.048 1 967 230 230 GLU CB C 28.787 0.000 1 968 230 230 GLU N N 122.848 0.051 1 969 231 231 LYS H H 7.867 0.004 1 970 231 231 LYS C C 180.695 0.011 1 971 231 231 LYS CA C 59.709 0.058 1 972 231 231 LYS CB C 32.357 0.072 1 973 231 231 LYS N N 118.908 0.038 1 974 232 232 ASN H H 9.236 0.006 1 975 232 232 ASN C C 176.761 0.026 1 976 232 232 ASN CA C 58.601 0.015 1 977 232 232 ASN CB C 41.293 0.000 1 978 232 232 ASN N N 121.415 0.120 1 979 233 233 ALA H H 7.953 0.013 1 980 233 233 ALA C C 180.765 0.041 1 981 233 233 ALA CA C 55.548 0.062 1 982 233 233 ALA CB C 18.087 0.000 1 983 233 233 ALA N N 119.843 0.080 1 984 234 234 LEU H H 8.668 0.008 1 985 234 234 LEU C C 180.314 0.005 1 986 234 234 LEU CA C 57.920 0.061 1 987 234 234 LEU CB C 40.681 0.000 1 988 234 234 LEU N N 117.643 0.101 1 989 235 235 ALA H H 8.218 0.008 1 990 235 235 ALA C C 179.530 0.029 1 991 235 235 ALA CA C 54.515 0.007 1 992 235 235 ALA CB C 17.348 0.000 1 993 235 235 ALA N N 123.723 0.055 1 994 236 236 MET H H 7.920 0.004 1 995 236 236 MET C C 179.208 0.027 1 996 236 236 MET CA C 58.425 0.006 1 997 236 236 MET CB C 32.467 0.000 1 998 236 236 MET N N 123.134 0.066 1 999 237 237 HIS H H 7.663 0.006 1 1000 237 237 HIS C C 177.314 0.025 1 1001 237 237 HIS CA C 60.669 0.021 1 1002 237 237 HIS CB C 30.329 0.000 1 1003 237 237 HIS N N 118.712 0.077 1 1004 238 238 ALA H H 7.976 0.009 1 1005 238 238 ALA C C 180.873 0.005 1 1006 238 238 ALA CA C 54.512 0.013 1 1007 238 238 ALA CB C 17.257 0.000 1 1008 238 238 ALA N N 123.044 0.075 1 1009 239 239 THR H H 7.119 0.015 1 1010 239 239 THR C C 177.271 0.030 1 1011 239 239 THR CA C 64.535 0.005 1 1012 239 239 THR CB C 70.271 0.040 1 1013 239 239 THR N N 106.641 0.054 1 1014 240 240 THR H H 7.249 0.014 1 1015 240 240 THR C C 177.143 0.034 1 1016 240 240 THR CA C 64.433 0.000 1 1017 240 240 THR CB C 65.086 0.000 1 1018 240 240 THR N N 114.499 0.106 1 1019 241 241 LYS H H 6.662 0.007 1 1020 241 241 LYS C C 177.141 0.005 1 1021 241 241 LYS CA C 57.404 0.001 1 1022 241 241 LYS CB C 32.053 0.000 1 1023 241 241 LYS N N 121.440 0.086 1 1024 242 242 THR H H 7.188 0.005 1 1025 242 242 THR C C 175.184 0.000 1 1026 242 242 THR CA C 60.173 0.000 1 1027 242 242 THR CB C 67.914 0.000 1 1028 242 242 THR N N 105.513 0.087 1 1029 243 243 ALA H H 6.877 0.007 1 1030 243 243 ALA C C 174.686 0.026 1 1031 243 243 ALA CA C 51.761 0.043 1 1032 243 243 ALA CB C 19.332 0.029 1 1033 243 243 ALA N N 126.433 0.090 1 1034 244 244 SER H H 8.039 0.005 1 1035 244 244 SER C C 172.204 0.000 1 1036 244 244 SER CA C 54.074 0.000 1 1037 244 244 SER CB C 64.601 0.000 1 1038 244 244 SER N N 110.376 0.059 1 1039 245 245 PRO C C 175.338 0.000 1 1040 245 245 PRO CA C 62.611 0.030 1 1041 245 245 PRO CB C 33.154 0.000 1 1042 246 246 ALA H H 8.146 0.005 1 1043 246 246 ALA C C 178.008 0.023 1 1044 246 246 ALA CA C 52.487 0.028 1 1045 246 246 ALA CB C 19.308 0.000 1 1046 246 246 ALA N N 125.120 0.046 1 1047 247 247 PHE H H 7.863 0.008 1 1048 247 247 PHE C C 173.084 0.000 1 1049 247 247 PHE CA C 55.424 0.020 1 1050 247 247 PHE CB C 40.521 0.000 1 1051 247 247 PHE N N 117.509 0.051 1 1052 248 248 SER C C 175.388 0.016 1 1053 248 248 SER CA C 55.918 0.000 1 1054 249 249 TYR H H 10.248 0.006 1 1055 249 249 TYR C C 175.915 0.000 1 1056 249 249 TYR CA C 59.733 0.040 1 1057 249 249 TYR CB C 39.550 0.000 1 1058 249 249 TYR N N 128.018 0.092 1 1059 250 250 LEU H H 7.681 0.008 1 1060 250 250 LEU C C 177.422 0.048 1 1061 250 250 LEU CA C 53.870 0.027 1 1062 250 250 LEU CB C 40.642 0.064 1 1063 250 250 LEU N N 116.893 0.075 1 1064 251 251 THR H H 8.062 0.007 1 1065 251 251 THR C C 175.361 0.000 1 1066 251 251 THR CA C 58.911 0.016 1 1067 251 251 THR CB C 71.809 0.000 1 1068 251 251 THR N N 112.605 0.055 1 1069 254 254 SER C C 176.027 0.000 1 1070 254 254 SER CA C 61.577 0.044 1 1071 255 255 TYR H H 7.591 0.006 1 1072 255 255 TYR C C 178.776 0.018 1 1073 255 255 TYR CA C 61.502 0.022 1 1074 255 255 TYR CB C 36.952 0.000 1 1075 255 255 TYR N N 119.495 0.040 1 1076 256 256 GLU H H 8.080 0.007 1 1077 256 256 GLU C C 179.145 0.078 1 1078 256 256 GLU CA C 59.511 0.029 1 1079 256 256 GLU CB C 28.569 0.000 1 1080 256 256 GLU N N 122.096 0.065 1 1081 257 257 ALA H H 7.820 0.008 1 1082 257 257 ALA C C 179.831 0.083 1 1083 257 257 ALA CA C 54.795 0.032 1 1084 257 257 ALA CB C 17.414 0.000 1 1085 257 257 ALA N N 123.646 0.054 1 1086 258 258 MET H H 8.156 0.004 1 1087 258 258 MET C C 178.390 0.006 1 1088 258 258 MET CA C 59.733 0.009 1 1089 258 258 MET CB C 34.510 0.000 1 1090 258 258 MET N N 118.051 0.069 1 1091 259 259 ASP H H 7.993 0.007 1 1092 259 259 ASP C C 178.572 0.052 1 1093 259 259 ASP CA C 57.104 0.025 1 1094 259 259 ASP CB C 40.141 0.000 1 1095 259 259 ASP N N 118.315 0.064 1 1096 260 260 PHE H H 8.270 0.009 1 1097 260 260 PHE C C 177.643 0.030 1 1098 260 260 PHE CA C 60.956 0.015 1 1099 260 260 PHE CB C 38.838 0.000 1 1100 260 260 PHE N N 123.628 0.031 1 1101 261 261 VAL H H 8.310 0.007 1 1102 261 261 VAL C C 177.830 0.018 1 1103 261 261 VAL CA C 67.119 0.033 1 1104 261 261 VAL CB C 30.987 0.000 1 1105 261 261 VAL N N 119.587 0.087 1 1106 262 262 ARG H H 7.940 0.006 1 1107 262 262 ARG C C 180.137 0.027 1 1108 262 262 ARG CA C 60.407 0.012 1 1109 262 262 ARG CB C 29.494 0.000 1 1110 262 262 ARG N N 117.339 0.083 1 1111 263 263 GLN H H 8.637 0.004 1 1112 263 263 GLN C C 179.738 0.045 1 1113 263 263 GLN CA C 58.527 0.011 1 1114 263 263 GLN CB C 27.489 0.000 1 1115 263 263 GLN N N 121.492 0.112 1 1116 264 264 LEU H H 8.020 0.008 1 1117 264 264 LEU C C 180.581 0.053 1 1118 264 264 LEU CA C 57.105 0.022 1 1119 264 264 LEU CB C 40.151 0.000 1 1120 264 264 LEU N N 121.682 0.075 1 1121 265 265 ARG H H 7.753 0.003 1 1122 265 265 ARG C C 181.740 0.045 1 1123 265 265 ARG CA C 59.276 0.059 1 1124 265 265 ARG CB C 29.669 0.000 1 1125 265 265 ARG N N 120.339 0.060 1 1126 266 266 GLU H H 7.855 0.006 1 1127 266 266 GLU C C 178.460 0.032 1 1128 266 266 GLU CA C 58.602 0.029 1 1129 266 266 GLU CB C 28.439 0.045 1 1130 266 266 GLU N N 122.056 0.049 1 1131 267 267 LYS H H 7.296 0.008 1 1132 267 267 LYS C C 176.955 0.000 1 1133 267 267 LYS CA C 55.767 0.000 1 1134 267 267 LYS CB C 31.581 0.000 1 1135 267 267 LYS N N 117.330 0.059 1 1136 268 268 GLY H H 7.781 0.006 1 1137 268 268 GLY C C 175.233 0.001 1 1138 268 268 GLY CA C 44.878 0.015 1 1139 268 268 GLY N N 107.358 0.029 1 1140 269 269 GLU H H 7.878 0.006 1 1141 269 269 GLU C C 175.868 0.020 1 1142 269 269 GLU CA C 54.397 0.033 1 1143 269 269 GLU CB C 28.912 0.016 1 1144 269 269 GLU N N 119.547 0.038 1 1145 270 270 ALA H H 9.637 0.006 1 1146 270 270 ALA C C 174.490 0.018 1 1147 270 270 ALA CA C 50.112 0.021 1 1148 270 270 ALA CB C 18.340 0.079 1 1149 270 270 ALA N N 127.603 0.068 1 1150 271 271 CYS H H 6.355 0.007 1 1151 271 271 CYS C C 171.189 0.013 1 1152 271 271 CYS CA C 53.032 0.011 1 1153 271 271 CYS CB C 29.606 0.027 1 1154 271 271 CYS N N 114.177 0.094 1 1155 272 272 TYR H H 8.298 0.006 1 1156 272 272 TYR C C 174.147 0.042 1 1157 272 272 TYR CA C 56.694 0.023 1 1158 272 272 TYR CB C 42.506 0.060 1 1159 272 272 TYR N N 120.129 0.074 1 1160 273 273 PHE H H 9.714 0.004 1 1161 273 273 PHE C C 173.449 0.009 1 1162 273 273 PHE CA C 55.542 0.026 1 1163 273 273 PHE CB C 42.499 0.024 1 1164 273 273 PHE N N 121.292 0.044 1 1165 274 274 THR H H 8.833 0.004 1 1166 274 274 THR C C 172.428 0.034 1 1167 274 274 THR CA C 61.711 0.024 1 1168 274 274 THR CB C 69.006 0.000 1 1169 274 274 THR N N 108.015 0.074 1 1170 275 275 MET H H 7.298 0.006 1 1171 275 275 MET C C 175.348 0.000 1 1172 275 275 MET CA C 55.818 0.000 1 1173 275 275 MET CB C 33.102 0.000 1 1174 275 275 MET N N 118.885 0.080 1 1175 277 277 ALA C C 175.610 0.000 1 1176 277 277 ALA CA C 50.255 0.038 1 1177 277 277 ALA CB C 15.730 0.000 1 1178 278 278 GLY H H 7.835 0.008 1 1179 278 278 GLY C C 171.835 0.000 1 1180 278 278 GLY CA C 45.189 0.003 1 1181 278 278 GLY N N 108.352 0.038 1 1182 279 279 PRO C C 178.388 0.000 1 1183 279 279 PRO CA C 63.477 0.000 1 1184 279 279 PRO CB C 32.880 0.000 1 1185 280 280 ASN H H 8.081 0.006 1 1186 280 280 ASN C C 175.236 0.009 1 1187 280 280 ASN CA C 54.791 0.042 1 1188 280 280 ASN CB C 37.189 0.000 1 1189 280 280 ASN N N 117.262 0.030 1 1190 281 281 VAL H H 6.478 0.007 1 1191 281 281 VAL C C 173.197 0.016 1 1192 281 281 VAL CA C 62.106 0.032 1 1193 281 281 VAL CB C 33.874 0.000 1 1194 281 281 VAL N N 123.691 0.023 1 1195 282 282 LYS H H 8.697 0.006 1 1196 282 282 LYS C C 173.749 0.007 1 1197 282 282 LYS CA C 55.570 0.039 1 1198 282 282 LYS CB C 31.733 0.000 1 1199 282 282 LYS N N 126.831 0.026 1 1200 283 283 VAL H H 9.241 0.021 1 1201 283 283 VAL C C 174.025 0.042 1 1202 283 283 VAL CA C 59.530 0.021 1 1203 283 283 VAL CB C 31.772 0.000 1 1204 283 283 VAL N N 123.190 0.050 1 1205 284 284 PHE H H 9.919 0.007 1 1206 284 284 PHE C C 174.703 0.094 1 1207 284 284 PHE CA C 54.478 0.053 1 1208 284 284 PHE CB C 40.918 0.000 1 1209 284 284 PHE N N 129.863 0.113 1 1210 285 285 CYS H H 8.671 0.007 1 1211 285 285 CYS C C 171.674 0.014 1 1212 285 285 CYS CA C 55.233 0.059 1 1213 285 285 CYS CB C 32.173 0.098 1 1214 285 285 CYS N N 120.706 0.085 1 1215 286 286 GLN H H 9.422 0.013 1 1216 286 286 GLN C C 178.168 0.017 1 1217 286 286 GLN CA C 55.264 0.045 1 1218 286 286 GLN CB C 30.124 0.034 1 1219 286 286 GLN N N 117.708 0.088 1 1220 287 287 GLU H H 8.951 0.006 1 1221 287 287 GLU C C 178.804 0.015 1 1222 287 287 GLU CA C 60.185 0.023 1 1223 287 287 GLU CB C 29.511 0.000 1 1224 287 287 GLU N N 125.725 0.046 1 1225 288 288 LYS H H 8.691 0.017 1 1226 288 288 LYS C C 176.540 0.018 1 1227 288 288 LYS CA C 57.935 0.019 1 1228 288 288 LYS CB C 30.155 0.000 1 1229 288 288 LYS N N 116.511 0.058 1 1230 289 289 ASP H H 7.518 0.007 1 1231 289 289 ASP C C 175.800 0.033 1 1232 289 289 ASP CA C 54.353 0.052 1 1233 289 289 ASP CB C 42.214 0.000 1 1234 289 289 ASP N N 119.687 0.073 1 1235 290 290 LEU H H 7.569 0.013 1 1236 290 290 LEU C C 179.143 0.026 1 1237 290 290 LEU CA C 58.673 0.021 1 1238 290 290 LEU CB C 42.592 0.000 1 1239 290 290 LEU N N 122.639 0.075 1 1240 291 291 GLU H H 8.931 0.008 1 1241 291 291 GLU C C 179.272 0.062 1 1242 291 291 GLU CA C 60.309 0.026 1 1243 291 291 GLU CB C 28.364 0.000 1 1244 291 291 GLU N N 121.797 0.109 1 1245 292 292 HIS H H 8.593 0.004 1 1246 292 292 HIS C C 178.153 0.017 1 1247 292 292 HIS CA C 58.768 0.015 1 1248 292 292 HIS CB C 29.067 0.000 1 1249 292 292 HIS N N 120.456 0.037 1 1250 293 293 LEU H H 8.589 0.004 1 1251 293 293 LEU C C 179.898 0.036 1 1252 293 293 LEU CA C 57.090 0.037 1 1253 293 293 LEU CB C 40.975 0.026 1 1254 293 293 LEU N N 117.826 0.068 1 1255 294 294 SER H H 8.876 0.009 1 1256 294 294 SER C C 177.079 0.014 1 1257 294 294 SER CA C 63.087 0.064 1 1258 294 294 SER CB C 62.127 0.000 1 1259 294 294 SER N N 117.944 0.052 1 1260 295 295 GLU H H 7.458 0.010 1 1261 295 295 GLU C C 178.840 0.019 1 1262 295 295 GLU CA C 58.945 0.023 1 1263 295 295 GLU CB C 28.631 0.000 1 1264 295 295 GLU N N 123.767 0.066 1 1265 296 296 ILE H H 7.165 0.011 1 1266 296 296 ILE C C 180.073 0.042 1 1267 296 296 ILE CA C 64.564 0.016 1 1268 296 296 ILE CB C 37.755 0.000 1 1269 296 296 ILE N N 119.504 0.053 1 1270 297 297 PHE H H 9.023 0.009 1 1271 297 297 PHE C C 179.044 0.022 1 1272 297 297 PHE CA C 63.122 0.037 1 1273 297 297 PHE CB C 38.824 0.000 1 1274 297 297 PHE N N 117.432 0.123 1 1275 298 298 GLY H H 8.518 0.008 1 1276 298 298 GLY C C 174.833 0.000 1 1277 298 298 GLY CA C 45.554 0.018 1 1278 298 298 GLY N N 108.471 0.063 1 1279 299 299 GLN H H 7.054 0.009 1 1280 299 299 GLN C C 176.741 0.023 1 1281 299 299 GLN CA C 56.987 0.032 1 1282 299 299 GLN CB C 28.319 0.013 1 1283 299 299 GLN N N 117.233 0.094 1 1284 300 300 ARG H H 7.345 0.009 1 1285 300 300 ARG C C 174.831 0.011 1 1286 300 300 ARG CA C 55.769 0.031 1 1287 300 300 ARG CB C 33.173 0.000 1 1288 300 300 ARG N N 115.672 0.044 1 1289 301 301 TYR H H 8.157 0.007 1 1290 301 301 TYR C C 175.530 0.025 1 1291 301 301 TYR CA C 56.608 0.003 1 1292 301 301 TYR CB C 41.945 0.000 1 1293 301 301 TYR N N 118.195 0.074 1 1294 302 302 ARG H H 8.988 0.004 1 1295 302 302 ARG C C 175.548 0.000 1 1296 302 302 ARG CA C 56.051 0.047 1 1297 302 302 ARG CB C 29.700 0.029 1 1298 302 302 ARG N N 122.920 0.021 1 1299 303 303 LEU H H 8.407 0.008 1 1300 303 303 LEU C C 178.172 0.025 1 1301 303 303 LEU CA C 53.486 0.006 1 1302 303 303 LEU CB C 45.151 0.000 1 1303 303 303 LEU N N 121.874 0.086 1 1304 304 304 ILE CA C 61.314 0.000 1 1305 304 304 ILE CB C 40.636 0.000 1 1306 305 305 VAL H H 8.730 0.007 1 1307 305 305 VAL C C 176.159 0.000 1 1308 305 305 VAL CA C 60.672 0.000 1 1309 305 305 VAL CB C 33.483 0.000 1 1310 305 305 VAL N N 125.402 0.058 1 1311 306 306 SER H H 8.858 0.008 1 1312 306 306 SER C C 173.576 0.000 1 1313 306 306 SER CA C 58.553 0.001 1 1314 306 306 SER CB C 66.007 0.080 1 1315 306 306 SER N N 116.676 0.064 1 1316 307 307 LYS H H 8.950 0.006 1 1317 307 307 LYS C C 177.794 0.007 1 1318 307 307 LYS CA C 56.055 0.048 1 1319 307 307 LYS CB C 32.672 0.000 1 1320 307 307 LYS N N 125.841 0.052 1 1321 308 308 THR H H 8.709 0.006 1 1322 308 308 THR C C 173.720 0.018 1 1323 308 308 THR CA C 60.878 0.027 1 1324 308 308 THR CB C 71.275 0.024 1 1325 308 308 THR N N 111.832 0.052 1 1326 309 309 LYS H H 7.946 0.007 1 1327 309 309 LYS C C 173.691 0.030 1 1328 309 309 LYS CA C 52.307 0.041 1 1329 309 309 LYS CB C 33.908 0.032 1 1330 309 309 LYS N N 122.004 0.037 1 1331 310 310 ASP H H 8.473 0.006 1 1332 310 310 ASP C C 176.957 0.024 1 1333 310 310 ASP CA C 53.069 0.032 1 1334 310 310 ASP CB C 40.392 0.016 1 1335 310 310 ASP N N 126.295 0.037 1 1336 311 311 LEU H H 7.512 0.009 1 1337 311 311 LEU C C 178.155 0.048 1 1338 311 311 LEU CA C 53.234 0.024 1 1339 311 311 LEU CB C 41.213 0.081 1 1340 311 311 LEU N N 128.489 0.089 1 1341 312 312 SER H H 8.933 0.007 1 1342 312 312 SER CA C 61.334 0.035 1 1343 312 312 SER CB C 62.817 0.000 1 1344 312 312 SER N N 120.415 0.084 1 1345 313 313 GLN H H 8.291 0.004 1 1346 313 313 GLN CA C 55.158 0.034 1 1347 313 313 GLN CB C 28.401 0.000 1 1348 313 313 GLN N N 120.559 0.066 1 1349 314 314 ASP H H 8.127 0.008 1 1350 314 314 ASP C C 176.056 0.059 1 1351 314 314 ASP CA C 54.586 0.036 1 1352 314 314 ASP CB C 40.988 0.030 1 1353 314 314 ASP N N 122.110 0.050 1 1354 315 315 ASP H H 8.271 0.007 1 1355 315 315 ASP C C 176.711 0.000 1 1356 315 315 ASP CA C 54.153 0.026 1 1357 315 315 ASP CB C 40.760 0.000 1 1358 315 315 ASP N N 121.402 0.092 1 1359 316 316 CYS H H 8.404 0.004 1 1360 316 316 CYS C C 173.985 0.015 1 1361 316 316 CYS CA C 59.036 0.032 1 1362 316 316 CYS CB C 27.442 0.000 1 1363 316 316 CYS N N 118.819 0.032 1 1364 317 317 CYS H H 7.961 0.006 1 1365 317 317 CYS C C 178.799 0.000 1 1366 317 317 CYS CA C 59.558 0.027 1 1367 317 317 CYS CB C 28.695 0.000 1 1368 317 317 CYS N N 125.040 0.138 1 stop_ save_