data_5552 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of the Catalytic Domain of Pac1 ; _BMRB_accession_number 5552 _BMRB_flat_file_name bmr5552.str _Entry_type original _Submission_date 2002-10-10 _Accession_date 2002-10-10 _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 Farooq A. . . 2 Zhou M.-M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 534 "13C chemical shifts" 334 "15N chemical shifts" 124 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-03-14 original author . stop_ _Original_release_date 2003-03-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the MAPK Phosphotase PAC-1: Catalytic Domain. Insights into Substrate-induced Enzymatic Activation of MKP ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22465240 _PubMed_ID 12575935 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Farooq A. . . 2 Plotnikova O. . . 3 Chaturvedi G. . . 4 Yan S. . . 5 Zeng L. . . 6 Zhang Q. . . 7 Zhou M.-M. . . stop_ _Journal_abbreviation Structure _Journal_volume 11 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 155 _Page_last 164 _Year 2003 _Details . loop_ _Keyword 'catalytic domain' 'mapk phosphatase' PAC-1 NMR stop_ save_ ################################## # Molecular system description # ################################## save_system_phosphatase_2 _Saveframe_category molecular_system _Mol_system_name 'DUAL SPECIFICITY PROTEIN PHOSPHATASE 2 (E.C.3.1.3.48)(E.C.3.1.3.16)' _Abbreviation_common Pac1 _Enzyme_commission_number '3.1.3.48 and 3.1.3.16' loop_ _Mol_system_component_name _Mol_label 'dual specificity protein phosphatase 2' $Pac1 stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Pac1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'dual specificity protein phosphatase 2' _Abbreviation_common Pac1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 145 _Mol_residue_sequence ; QGGPVEILPYLFLGSCSHSS DLQGLQACGITAVLNVSASC PNHFEGLFRYKSIPVEDNQM VEISAWFQEAIGFIDWVKNS GGRVLVHSQAGISRSATICL AYLMQSRRVRLDEAFDFVKQ RRGVISPNFSFMGQLLQFET QVLCH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 170 GLN 2 171 GLY 3 172 GLY 4 173 PRO 5 174 VAL 6 175 GLU 7 176 ILE 8 177 LEU 9 178 PRO 10 179 TYR 11 180 LEU 12 181 PHE 13 182 LEU 14 183 GLY 15 184 SER 16 185 CYS 17 186 SER 18 187 HIS 19 188 SER 20 189 SER 21 190 ASP 22 191 LEU 23 192 GLN 24 193 GLY 25 194 LEU 26 195 GLN 27 196 ALA 28 197 CYS 29 198 GLY 30 199 ILE 31 200 THR 32 201 ALA 33 202 VAL 34 203 LEU 35 204 ASN 36 205 VAL 37 206 SER 38 207 ALA 39 208 SER 40 209 CYS 41 210 PRO 42 211 ASN 43 212 HIS 44 213 PHE 45 214 GLU 46 215 GLY 47 216 LEU 48 217 PHE 49 218 ARG 50 219 TYR 51 220 LYS 52 221 SER 53 222 ILE 54 223 PRO 55 224 VAL 56 225 GLU 57 226 ASP 58 227 ASN 59 228 GLN 60 229 MET 61 230 VAL 62 231 GLU 63 232 ILE 64 233 SER 65 234 ALA 66 235 TRP 67 236 PHE 68 237 GLN 69 238 GLU 70 239 ALA 71 240 ILE 72 241 GLY 73 242 PHE 74 243 ILE 75 244 ASP 76 245 TRP 77 246 VAL 78 247 LYS 79 248 ASN 80 249 SER 81 250 GLY 82 251 GLY 83 252 ARG 84 253 VAL 85 254 LEU 86 255 VAL 87 256 HIS 88 257 SER 89 258 GLN 90 259 ALA 91 260 GLY 92 261 ILE 93 262 SER 94 263 ARG 95 264 SER 96 265 ALA 97 266 THR 98 267 ILE 99 268 CYS 100 269 LEU 101 270 ALA 102 271 TYR 103 272 LEU 104 273 MET 105 274 GLN 106 275 SER 107 276 ARG 108 277 ARG 109 278 VAL 110 279 ARG 111 280 LEU 112 281 ASP 113 282 GLU 114 283 ALA 115 284 PHE 116 285 ASP 117 286 PHE 118 287 VAL 119 288 LYS 120 289 GLN 121 290 ARG 122 291 ARG 123 292 GLY 124 293 VAL 125 294 ILE 126 295 SER 127 296 PRO 128 297 ASN 129 298 PHE 130 299 SER 131 300 PHE 132 301 MET 133 302 GLY 134 303 GLN 135 304 LEU 136 305 LEU 137 306 GLN 138 307 PHE 139 308 GLU 140 309 THR 141 310 GLN 142 311 VAL 143 312 LEU 144 313 CYS 145 314 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 5000 PAC-1 97.24 141 100.00 100.00 2.06e-98 PDB 1M3G "Solution Structure Of The Catalytic Domain Of Mapk Phosphatase Pac-1: Insights Into Substrate-Induced Enzymatic Activation" 100.00 145 100.00 100.00 9.55e-102 GB AAA50779 "protein tyrosine phosphatase [Homo sapiens]" 100.00 314 99.31 99.31 2.34e-99 GB AAA86112 "dual-specific phosphoprotein phosphatase [Homo sapiens]" 100.00 314 99.31 99.31 2.34e-99 GB AAH07771 "Dual specificity phosphatase 2 [Homo sapiens]" 100.00 314 99.31 99.31 2.34e-99 GB AAL57044 "phosphatase [Homo sapiens]" 51.03 170 100.00 100.00 4.80e-45 GB AAY24222 "unknown [Homo sapiens]" 100.00 314 99.31 99.31 2.34e-99 REF NP_004409 "dual specificity protein phosphatase 2 [Homo sapiens]" 100.00 314 99.31 99.31 2.34e-99 REF XP_001111118 "PREDICTED: dual specificity protein phosphatase 2-like, partial [Macaca mulatta]" 77.24 251 99.11 99.11 4.90e-73 REF XP_002757414 "PREDICTED: dual specificity protein phosphatase 2 [Callithrix jacchus]" 100.00 314 97.93 98.62 6.74e-98 REF XP_002811694 "PREDICTED: LOW QUALITY PROTEIN: dual specificity protein phosphatase 2 [Pongo abelii]" 99.31 315 98.61 98.61 6.52e-98 REF XP_003281084 "PREDICTED: dual specificity protein phosphatase 2 [Nomascus leucogenys]" 100.00 200 98.62 99.31 3.15e-99 SP Q05923 "RecName: Full=Dual specificity protein phosphatase 2; AltName: Full=Dual specificity protein phosphatase PAC-1 [Homo sapiens]" 100.00 314 99.31 99.31 2.34e-99 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Pac1 Human 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 $Pac1 'recombinant technology' . . . . . 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 $Pac1 0.5 mM '[U-13C; U-15N]' 'phosphate buffer' 5 mM . stop_ save_ ############################ # Computer software used # ############################ save_XPLOR _Saveframe_category software _Name XPLOR _Version . loop_ _Task 'structure solution' refinement stop_ _Details BRUNGER save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Task 'structure solution' refinement stop_ _Details 'NILGES, O'DONOGHUE' save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version . loop_ _Task collection stop_ _Details . save_ save_NMRPIPE _Saveframe_category software _Name NMRPIPE _Version . loop_ _Task processing stop_ _Details . save_ save_NMRVIEW _Saveframe_category software _Name NMRVIEW _Version . loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . n/a temperature 298 . K 'ionic strength' 10 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 . H 1 . ppm . . . . . . . N 15 . ppm . . . . . . . C 13 . ppm . . . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'dual specificity protein phosphatase 2' _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 1 171 2 GLY CA C 44.73 0.00 1 2 172 3 GLY H H 8.16 0.00 1 3 172 3 GLY CA C 43.97 0.00 1 4 172 3 GLY N N 108.03 0.00 1 5 173 4 PRO CA C 61.82 0.00 1 6 173 4 PRO CB C 32.08 0.00 1 7 174 5 VAL H H 8.30 0.00 1 8 174 5 VAL HA H 4.04 0.00 1 9 174 5 VAL HB H 2.02 0.00 1 10 174 5 VAL HG1 H 1.07 0.00 1 11 174 5 VAL HG2 H 0.80 0.00 1 12 174 5 VAL CA C 62.17 0.00 1 13 174 5 VAL CB C 33.54 0.00 1 14 174 5 VAL CG1 C 21.70 0.00 1 15 174 5 VAL CG2 C 20.60 0.00 1 16 174 5 VAL N N 119.88 0.00 1 17 175 6 GLU H H 8.74 0.00 1 18 175 6 GLU HA H 4.06 0.00 1 19 175 6 GLU HB2 H 1.99 0.00 1 20 175 6 GLU HB3 H 1.63 0.00 1 21 175 6 GLU HG2 H 2.45 0.00 1 22 175 6 GLU HG3 H 2.90 0.00 1 23 175 6 GLU CA C 55.84 0.00 1 24 175 6 GLU CB C 29.28 0.00 1 25 175 6 GLU N N 130.10 0.00 1 26 176 7 ILE H H 8.66 0.00 1 27 176 7 ILE HA H 4.03 0.00 1 28 176 7 ILE HB H 1.99 0.00 1 29 176 7 ILE HG13 H 1.63 0.00 1 30 176 7 ILE HG2 H 1.00 0.00 1 31 176 7 ILE HD1 H 0.66 0.00 1 32 176 7 ILE CA C 61.08 0.00 1 33 176 7 ILE CB C 35.94 0.00 1 34 176 7 ILE CG2 C 18.67 0.00 1 35 176 7 ILE CD1 C 10.11 0.00 1 36 176 7 ILE N N 130.10 0.00 1 37 177 8 LEU H H 8.01 0.00 1 38 177 8 LEU HA H 4.77 0.00 1 39 177 8 LEU HB3 H 1.96 0.00 1 40 177 8 LEU HG H 0.99 0.00 1 41 177 8 LEU HD1 H 0.58 0.00 1 42 177 8 LEU CA C 51.48 0.00 1 43 177 8 LEU CB C 42.26 0.00 1 44 177 8 LEU N N 116.54 0.00 1 45 178 9 PRO CA C 65.08 0.00 1 46 178 9 PRO CB C 31.27 0.00 1 47 179 10 TYR H H 5.70 0.00 1 48 179 10 TYR HA H 5.02 0.00 1 49 179 10 TYR HB2 H 2.90 0.00 1 50 179 10 TYR CA C 52.90 0.00 1 51 179 10 TYR CB C 38.55 0.00 1 52 179 10 TYR N N 130.10 0.00 1 53 180 11 LEU H H 7.68 0.00 1 54 180 11 LEU HA H 5.14 0.00 1 55 180 11 LEU CA C 54.60 0.00 1 56 180 11 LEU CB C 46.28 0.00 1 57 180 11 LEU N N 126.97 0.00 1 58 181 12 PHE H H 9.42 0.00 1 59 181 12 PHE HA H 5.39 0.00 1 60 181 12 PHE HB2 H 2.42 0.00 1 61 181 12 PHE HB3 H 2.79 0.00 1 62 181 12 PHE HD1 H 6.73 0.00 3 63 181 12 PHE HE1 H 7.28 0.00 3 64 181 12 PHE CA C 55.38 0.00 1 65 181 12 PHE CB C 42.16 0.00 1 66 181 12 PHE N N 128.01 0.00 1 67 182 13 LEU H H 9.24 0.00 1 68 182 13 LEU HA H 5.52 0.00 1 69 182 13 LEU HB2 H 1.45 0.00 1 70 182 13 LEU HB3 H 1.64 0.00 1 71 182 13 LEU HG H 1.47 0.00 1 72 182 13 LEU HD1 H 0.74 0.00 1 73 182 13 LEU HD2 H 0.92 0.00 1 74 182 13 LEU CA C 53.09 0.00 1 75 182 13 LEU CB C 46.48 0.00 1 76 182 13 LEU CG C 28.03 0.00 1 77 182 13 LEU CD1 C 26.66 0.00 1 78 182 13 LEU CD2 C 22.80 0.00 1 79 182 13 LEU N N 124.89 0.00 1 80 183 14 GLY H H 8.42 0.00 1 81 183 14 GLY HA2 H 4.19 0.00 1 82 183 14 GLY HA3 H 4.79 0.00 1 83 183 14 GLY CA C 45.46 0.00 1 84 183 14 GLY N N 111.12 0.00 1 85 184 15 SER H H 10.84 0.00 1 86 184 15 SER HA H 4.56 0.00 1 87 184 15 SER HB2 H 3.00 0.00 1 88 184 15 SER CA C 56.00 0.00 1 89 184 15 SER CB C 67.14 0.00 1 90 184 15 SER N N 119.67 0.00 1 91 185 16 CYS H H 8.67 0.00 1 92 185 16 CYS HA H 4.36 0.00 1 93 185 16 CYS CA C 60.51 0.00 1 94 185 16 CYS CB C 26.74 0.00 1 95 185 16 CYS N N 119.05 0.00 1 96 186 17 SER CA C 61.08 0.00 1 97 187 18 HIS H H 6.92 0.00 1 98 187 18 HIS HA H 4.49 0.00 1 99 187 18 HIS HB3 H 3.24 0.00 1 100 187 18 HIS HD2 H 7.17 0.00 1 101 187 18 HIS CA C 59.12 0.00 1 102 187 18 HIS CB C 31.24 0.00 1 103 187 18 HIS N N 120.73 0.00 1 104 188 19 SER H H 7.33 0.00 1 105 188 19 SER HA H 3.76 0.00 1 106 188 19 SER HB3 H 4.77 0.00 1 107 188 19 SER CA C 60.36 0.00 1 108 188 19 SER CB C 62.45 0.00 1 109 188 19 SER N N 112.26 0.00 1 110 189 20 SER H H 7.19 0.00 1 111 189 20 SER HA H 4.29 0.00 1 112 189 20 SER HB2 H 2.94 0.00 1 113 189 20 SER HB3 H 3.59 0.00 1 114 189 20 SER CA C 57.24 0.00 1 115 189 20 SER CB C 63.55 0.00 1 116 189 20 SER N N 113.83 0.00 1 117 190 21 ASP H H 7.02 0.00 1 118 190 21 ASP HA H 4.94 0.00 1 119 190 21 ASP HB2 H 2.57 0.00 1 120 190 21 ASP HB3 H 3.17 0.00 1 121 190 21 ASP CA C 51.52 0.00 1 122 190 21 ASP CB C 40.70 0.00 1 123 190 21 ASP N N 123.87 0.00 1 124 191 22 LEU H H 8.39 0.00 1 125 191 22 LEU HA H 3.49 0.00 1 126 191 22 LEU HB2 H 0.95 0.00 1 127 191 22 LEU HB3 H 1.49 0.00 1 128 191 22 LEU HG H 1.15 0.00 1 129 191 22 LEU HD1 H 0.56 0.00 1 130 191 22 LEU HD2 H 0.28 0.00 1 131 191 22 LEU CA C 58.05 0.00 1 132 191 22 LEU CB C 40.97 0.00 1 133 191 22 LEU CG C 26.10 0.00 1 134 191 22 LEU CD1 C 25.80 0.00 1 135 191 22 LEU CD2 C 22.25 0.00 1 136 191 22 LEU N N 126.34 0.00 1 137 192 23 GLN H H 8.13 0.00 1 138 192 23 GLN HA H 4.02 0.00 1 139 192 23 GLN HB3 H 2.06 0.00 1 140 192 23 GLN HG3 H 2.43 0.00 1 141 192 23 GLN CA C 58.75 0.00 1 142 192 23 GLN CB C 27.48 0.00 1 143 192 23 GLN CG C 34.09 0.00 1 144 192 23 GLN N N 115.92 0.00 1 145 193 24 GLY H H 8.01 0.00 1 146 193 24 GLY HA2 H 3.74 0.00 1 147 193 24 GLY HA3 H 3.82 0.00 1 148 193 24 GLY CA C 46.75 0.00 1 149 193 24 GLY N N 109.72 0.00 1 150 194 25 LEU H H 7.96 0.00 1 151 194 25 LEU HA H 3.99 0.00 1 152 194 25 LEU CA C 57.26 0.00 1 153 194 25 LEU CB C 40.74 0.00 1 154 194 25 LEU N N 121.55 0.00 1 155 195 26 GLN H H 8.50 0.00 1 156 195 26 GLN HA H 4.23 0.00 1 157 195 26 GLN HB2 H 1.96 0.00 1 158 195 26 GLN HB3 H 2.17 0.00 1 159 195 26 GLN HG2 H 2.35 0.00 1 160 195 26 GLN HG3 H 2.65 0.00 1 161 195 26 GLN CA C 58.40 0.00 1 162 195 26 GLN CB C 27.51 0.00 1 163 195 26 GLN CG C 34.64 0.00 1 164 195 26 GLN N N 117.77 0.00 1 165 196 27 ALA H H 8.39 0.00 1 166 196 27 ALA HA H 4.14 0.00 1 167 196 27 ALA HB H 1.51 0.00 1 168 196 27 ALA CA C 53.92 0.00 1 169 196 27 ALA CB C 17.57 0.00 1 170 196 27 ALA N N 123.84 0.00 1 171 197 28 CYS H H 7.07 0.00 1 172 197 28 CYS HA H 4.26 0.00 1 173 197 28 CYS HB2 H 1.91 0.00 1 174 197 28 CYS HB3 H 2.35 0.00 1 175 197 28 CYS CA C 59.13 0.00 1 176 197 28 CYS CB C 27.80 0.00 1 177 197 28 CYS N N 112.79 0.00 1 178 198 29 GLY H H 7.67 0.00 1 179 198 29 GLY HA2 H 3.76 0.00 1 180 198 29 GLY HA3 H 4.12 0.00 1 181 198 29 GLY CA C 45.61 0.00 1 182 198 29 GLY N N 108.28 0.00 1 183 199 30 ILE H H 7.36 0.00 1 184 199 30 ILE HA H 3.49 0.00 1 185 199 30 ILE HB H 1.45 0.00 1 186 199 30 ILE HG12 H 0.85 0.00 1 187 199 30 ILE HG13 H 1.24 0.00 1 188 199 30 ILE HG2 H 0.60 0.00 1 189 199 30 ILE HD1 H 0.01 0.00 1 190 199 30 ILE CA C 60.25 0.00 1 191 199 30 ILE CB C 35.74 0.00 1 192 199 30 ILE CG2 C 18.87 0.00 1 193 199 30 ILE CD1 C 9.83 0.00 1 194 199 30 ILE N N 118.00 0.00 1 195 200 31 THR H H 9.11 0.00 1 196 200 31 THR HA H 4.97 0.00 1 197 200 31 THR HB H 4.57 0.00 1 198 200 31 THR HG2 H 1.29 0.00 1 199 200 31 THR CA C 61.35 0.00 1 200 200 31 THR CB C 69.89 0.00 1 201 200 31 THR CG2 C 20.87 0.00 1 202 200 31 THR N N 113.62 0.00 1 203 201 32 ALA H H 8.15 0.00 1 204 201 32 ALA HA H 5.52 0.00 1 205 201 32 ALA HB H 1.45 0.00 1 206 201 32 ALA CA C 51.10 0.00 1 207 201 32 ALA CB C 23.90 0.00 1 208 201 32 ALA N N 128.22 0.00 1 209 202 33 VAL H H 9.03 0.00 1 210 202 33 VAL HA H 4.65 0.00 1 211 202 33 VAL HB H 1.13 0.00 1 212 202 33 VAL HG1 H 0.27 0.00 1 213 202 33 VAL HG2 H 0.60 0.00 1 214 202 33 VAL CA C 60.80 0.00 1 215 202 33 VAL CB C 34.92 0.00 1 216 202 33 VAL CG1 C 20.32 0.00 1 217 202 33 VAL CG2 C 18.94 0.00 1 218 202 33 VAL N N 121.76 0.00 1 219 203 34 LEU H H 9.49 0.00 1 220 203 34 LEU HA H 5.05 0.00 1 221 203 34 LEU HB2 H 1.91 0.00 1 222 203 34 LEU HB3 H 2.15 0.00 1 223 203 34 LEU HG H 0.93 0.00 1 224 203 34 LEU HD1 H 0.68 0.00 1 225 203 34 LEU HD2 H 1.11 0.00 1 226 203 34 LEU CA C 53.09 0.00 1 227 203 34 LEU CB C 43.73 0.00 1 228 203 34 LEU CG C 26.93 0.00 1 229 203 34 LEU CD1 C 24.18 0.00 1 230 203 34 LEU CD2 C 23.07 0.00 1 231 203 34 LEU N N 129.89 0.00 1 232 204 35 ASN H H 8.62 0.00 1 233 204 35 ASN HA H 3.75 0.00 1 234 204 35 ASN HB3 H 2.57 0.00 1 235 204 35 ASN HD22 H 3.08 0.00 1 236 204 35 ASN CA C 55.57 0.00 1 237 204 35 ASN CB C 38.22 0.00 1 238 204 35 ASN N N 125.72 0.00 1 239 205 36 VAL H H 8.52 0.00 1 240 205 36 VAL HA H 4.46 0.00 1 241 205 36 VAL HB H 1.98 0.00 1 242 205 36 VAL HG1 H 1.13 0.00 1 243 205 36 VAL HG2 H 0.66 0.00 1 244 205 36 VAL CA C 59.42 0.00 1 245 205 36 VAL CB C 28.31 0.00 1 246 205 36 VAL CG1 C 20.87 0.00 1 247 205 36 VAL CG2 C 23.07 0.00 1 248 205 36 VAL N N 128.64 0.00 1 249 206 37 SER H H 7.27 0.00 1 250 206 37 SER HA H 4.99 0.00 1 251 206 37 SER HB2 H 3.74 0.00 1 252 206 37 SER HB3 H 3.88 0.00 1 253 206 37 SER CA C 57.89 0.00 1 254 206 37 SER N N 112.36 0.00 1 255 207 38 ALA H H 7.51 0.00 1 256 207 38 ALA HA H 4.28 0.00 1 257 207 38 ALA HB H 1.17 0.00 1 258 207 38 ALA CA C 52.00 0.00 1 259 207 38 ALA CB C 18.67 0.00 1 260 207 38 ALA N N 121.34 0.00 1 261 208 39 SER HA H 4.28 0.00 1 262 208 39 SER HB2 H 3.65 0.00 1 263 208 39 SER HB3 H 3.88 0.00 1 264 208 39 SER CA C 57.88 0.00 1 265 208 39 SER CB C 64.69 0.00 1 266 209 40 CYS H H 8.12 0.00 1 267 209 40 CYS HA H 4.55 0.00 1 268 209 40 CYS HB3 H 2.87 0.00 1 269 209 40 CYS CA C 57.97 0.00 1 270 209 40 CYS CB C 26.54 0.00 1 271 209 40 CYS N N 123.85 0.00 1 272 210 41 PRO HA H 4.25 0.00 1 273 210 41 PRO HB3 H 2.33 0.00 1 274 210 41 PRO HG3 H 0.96 0.00 1 275 210 41 PRO CA C 61.81 0.00 1 276 210 41 PRO CB C 31.61 0.00 1 277 211 42 ASN H H 8.42 0.00 1 278 211 42 ASN CA C 50.63 0.00 1 279 211 42 ASN CB C 36.00 0.00 1 280 211 42 ASN N N 120.51 0.00 1 281 212 43 HIS H H 7.31 0.00 1 282 212 43 HIS HA H 4.79 0.00 1 283 212 43 HIS HB3 H 3.76 0.00 1 284 212 43 HIS CA C 59.96 0.00 1 285 212 43 HIS CB C 30.30 0.00 1 286 212 43 HIS N N 120.51 0.00 1 287 213 44 PHE H H 7.91 0.00 1 288 213 44 PHE HA H 5.46 0.00 1 289 213 44 PHE HB3 H 3.47 0.00 1 290 213 44 PHE HD1 H 7.29 0.00 3 291 213 44 PHE HE1 H 7.15 0.00 3 292 213 44 PHE CA C 54.47 0.00 1 293 213 44 PHE CB C 39.33 0.00 1 294 213 44 PHE N N 116.13 0.00 1 295 214 45 GLU H H 8.13 0.00 1 296 214 45 GLU HA H 4.29 0.00 1 297 214 45 GLU HB2 H 1.88 0.00 1 298 214 45 GLU HB3 H 2.04 0.00 1 299 214 45 GLU HG3 H 2.36 0.00 1 300 214 45 GLU CA C 59.27 0.00 1 301 214 45 GLU CB C 29.13 0.00 1 302 214 45 GLU N N 122.56 0.00 1 303 215 46 GLY H H 9.04 0.00 1 304 215 46 GLY HA2 H 4.28 0.00 1 305 215 46 GLY HA3 H 4.80 0.00 1 306 215 46 GLY CA C 44.98 0.00 1 307 215 46 GLY N N 111.12 0.00 1 308 216 47 LEU H H 7.97 0.00 1 309 216 47 LEU HA H 4.32 0.00 1 310 216 47 LEU HB2 H 0.82 0.00 1 311 216 47 LEU HB3 H 1.45 0.00 1 312 216 47 LEU HG H 1.35 0.00 1 313 216 47 LEU HD1 H 0.77 0.00 1 314 216 47 LEU HD2 H 0.66 0.00 1 315 216 47 LEU CA C 55.84 0.00 1 316 216 47 LEU CB C 43.18 0.00 1 317 216 47 LEU CG C 27.20 0.00 1 318 216 47 LEU CD2 C 23.07 0.00 1 319 216 47 LEU N N 120.30 0.00 1 320 217 48 PHE H H 7.39 0.00 1 321 217 48 PHE HA H 4.89 0.00 1 322 217 48 PHE HB2 H 2.43 0.00 1 323 217 48 PHE HB3 H 2.61 0.00 1 324 217 48 PHE HD1 H 7.16 0.00 3 325 217 48 PHE HE1 H 7.28 0.00 3 326 217 48 PHE CA C 54.47 0.00 1 327 217 48 PHE CB C 42.35 0.00 1 328 217 48 PHE N N 114.25 0.00 1 329 218 49 ARG H H 7.93 0.00 1 330 218 49 ARG HA H 4.83 0.00 1 331 218 49 ARG HB3 H 2.14 0.00 1 332 218 49 ARG HG3 H 1.92 0.00 1 333 218 49 ARG HD3 H 3.31 0.00 1 334 218 49 ARG CA C 55.50 0.00 1 335 218 49 ARG CB C 29.87 0.00 1 336 218 49 ARG CG C 27.20 0.00 1 337 218 49 ARG CD C 42.90 0.00 1 338 218 49 ARG N N 120.92 0.00 1 339 219 50 TYR H H 9.27 0.00 1 340 219 50 TYR HA H 5.60 0.00 1 341 219 50 TYR HB2 H 2.71 0.00 1 342 219 50 TYR HB3 H 3.00 0.00 1 343 219 50 TYR HD1 H 7.19 0.00 3 344 219 50 TYR HE1 H 7.09 0.00 3 345 219 50 TYR CA C 57.77 0.00 1 346 219 50 TYR CB C 42.63 0.00 1 347 219 50 TYR N N 126.55 0.00 1 348 220 51 LYS H H 8.63 0.00 1 349 220 51 LYS HA H 4.35 0.00 1 350 220 51 LYS HB3 H 1.88 0.00 1 351 220 51 LYS HG3 H 1.46 0.00 1 352 220 51 LYS HD3 H 1.68 0.00 1 353 220 51 LYS HE3 H 3.08 0.00 1 354 220 51 LYS CA C 54.92 0.00 1 355 220 51 LYS CB C 32.44 0.00 1 356 220 51 LYS CG C 25.28 0.00 1 357 220 51 LYS CE C 42.00 0.00 1 358 220 51 LYS N N 122.17 0.00 1 359 221 52 SER H H 8.62 0.00 1 360 221 52 SER HA H 5.28 0.00 1 361 221 52 SER HB2 H 3.71 0.00 1 362 221 52 SER HB3 H 3.74 0.00 1 363 221 52 SER CA C 56.69 0.00 1 364 221 52 SER CB C 63.92 0.00 1 365 221 52 SER N N 121.97 0.00 1 366 222 53 ILE H H 8.39 0.00 1 367 222 53 ILE HA H 3.85 0.00 1 368 222 53 ILE HB H 1.70 0.00 1 369 222 53 ILE HG12 H 1.10 0.00 1 370 222 53 ILE HG13 H 1.12 0.00 1 371 222 53 ILE HG2 H -0.05 0.00 1 372 222 53 ILE HD1 H 0.84 0.00 1 373 222 53 ILE CA C 56.67 0.00 1 374 222 53 ILE CB C 37.67 0.00 1 375 222 53 ILE CG2 C 15.59 0.00 1 376 222 53 ILE CD1 C 12.33 0.00 1 377 222 53 ILE N N 125.11 0.00 1 378 223 54 PRO HA H 4.26 0.00 1 379 223 54 PRO HB3 H 2.33 0.00 1 380 223 54 PRO HG3 H 0.97 0.00 1 381 223 54 PRO CA C 61.35 0.00 1 382 223 54 PRO CB C 30.51 0.00 1 383 224 55 VAL H H 7.61 0.00 1 384 224 55 VAL HA H 4.75 0.00 1 385 224 55 VAL HB H 2.21 0.00 1 386 224 55 VAL HG1 H 1.23 0.00 1 387 224 55 VAL HG2 H 0.41 0.00 1 388 224 55 VAL CA C 58.05 0.00 1 389 224 55 VAL CB C 34.92 0.00 1 390 224 55 VAL CG1 C 22.80 0.00 1 391 224 55 VAL CG2 C 17.57 0.00 1 392 224 55 VAL N N 116.96 0.00 1 393 225 56 GLU H H 8.05 0.00 1 394 225 56 GLU HA H 4.62 0.00 1 395 225 56 GLU HB2 H 1.73 0.00 1 396 225 56 GLU HB3 H 2.08 0.00 1 397 225 56 GLU HG2 H 2.20 0.00 1 398 225 56 GLU HG3 H 2.35 0.00 1 399 225 56 GLU CA C 54.99 0.00 1 400 225 56 GLU CB C 30.45 0.00 1 401 225 56 GLU N N 121.39 0.00 1 402 226 57 ASP H H 9.09 0.00 1 403 226 57 ASP HA H 4.99 0.00 1 404 226 57 ASP HB2 H 2.84 0.00 1 405 226 57 ASP HB3 H 3.07 0.00 1 406 226 57 ASP CA C 51.66 0.00 1 407 226 57 ASP CB C 39.26 0.00 1 408 226 57 ASP N N 120.25 0.00 1 409 227 58 ASN H H 7.15 0.00 1 410 227 58 ASN HA H 4.15 0.00 1 411 227 58 ASN HB2 H 2.72 0.00 1 412 227 58 ASN HB3 H 3.12 0.00 1 413 227 58 ASN CA C 51.63 0.00 1 414 227 58 ASN CB C 42.08 0.00 1 415 227 58 ASN N N 117.17 0.00 1 416 229 60 MET HA H 4.61 0.00 1 417 229 60 MET CA C 54.71 0.00 1 418 229 60 MET CB C 31.09 0.00 1 419 230 61 VAL H H 7.57 0.00 1 420 230 61 VAL HA H 4.00 0.00 1 421 230 61 VAL HB H 2.61 0.00 1 422 230 61 VAL HG1 H 1.21 0.00 1 423 230 61 VAL HG2 H 0.39 0.00 1 424 230 61 VAL CA C 62.65 0.00 1 425 230 61 VAL CB C 32.99 0.00 1 426 230 61 VAL CG1 C 19.72 0.00 1 427 230 61 VAL N N 121.97 0.00 1 428 231 62 GLU H H 9.13 0.00 1 429 231 62 GLU HA H 4.67 0.00 1 430 231 62 GLU HB3 H 1.92 0.00 1 431 231 62 GLU HG3 H 2.15 0.00 1 432 231 62 GLU CA C 53.92 0.00 1 433 231 62 GLU CB C 27.20 0.00 1 434 231 62 GLU CG C 36.02 0.00 1 435 231 62 GLU N N 132.13 0.00 1 436 232 63 ILE H H 7.89 0.00 1 437 232 63 ILE HA H 3.98 0.00 1 438 232 63 ILE HB H 1.17 0.00 1 439 232 63 ILE HG12 H 1.21 0.00 1 440 232 63 ILE HG13 H 1.14 0.00 1 441 232 63 ILE HG2 H 0.25 0.00 1 442 232 63 ILE HD1 H 0.40 0.00 1 443 232 63 ILE CA C 63.83 0.00 1 444 232 63 ILE CB C 30.23 0.00 1 445 232 63 ILE CG1 C 39.05 0.00 1 446 232 63 ILE CG2 C 16.00 0.00 1 447 232 63 ILE CD1 C 13.99 0.00 1 448 232 63 ILE N N 128.43 0.00 1 449 233 64 SER H H 7.95 0.00 1 450 233 64 SER HA H 4.69 0.00 1 451 233 64 SER HB3 H 3.50 0.00 1 452 233 64 SER CA C 60.25 0.00 1 453 233 64 SER CB C 62.71 0.00 1 454 233 64 SER N N 115.59 0.00 1 455 234 65 ALA H H 7.29 0.00 1 456 234 65 ALA HA H 4.02 0.00 1 457 234 65 ALA HB H 1.13 0.00 1 458 234 65 ALA CA C 53.60 0.00 1 459 234 65 ALA CB C 17.57 0.00 1 460 234 65 ALA N N 126.10 0.00 1 461 235 66 TRP H H 7.93 0.00 1 462 235 66 TRP HA H 4.61 0.00 1 463 235 66 TRP HB3 H 3.00 0.00 1 464 235 66 TRP HE1 H 10.13 0.00 1 465 235 66 TRP HZ2 H 7.47 0.00 1 466 235 66 TRP CA C 57.15 0.00 1 467 235 66 TRP CB C 30.04 0.00 1 468 235 66 TRP N N 116.16 0.00 1 469 235 66 TRP NE1 N 129.52 0.00 1 470 236 67 PHE H H 7.39 0.00 1 471 236 67 PHE HA H 4.38 0.00 1 472 236 67 PHE HB2 H 2.71 0.00 1 473 236 67 PHE HB3 H 3.14 0.00 1 474 236 67 PHE HD1 H 6.34 0.00 3 475 236 67 PHE HE1 H 6.65 0.00 3 476 236 67 PHE CA C 57.69 0.00 1 477 236 67 PHE CB C 36.02 0.00 1 478 236 67 PHE N N 118.61 0.00 1 479 237 68 GLN H H 8.96 0.00 1 480 237 68 GLN HA H 4.34 0.00 1 481 237 68 GLN CA C 59.15 0.00 1 482 237 68 GLN CB C 26.53 0.00 1 483 237 68 GLN N N 118.00 0.00 1 484 238 69 GLU H H 8.81 0.00 1 485 238 69 GLU HA H 4.20 0.00 1 486 238 69 GLU HB2 H 1.98 0.00 1 487 238 69 GLU HB3 H 2.12 0.00 1 488 238 69 GLU HG2 H 2.35 0.00 1 489 238 69 GLU HG3 H 2.59 0.00 1 490 238 69 GLU CA C 58.72 0.00 1 491 238 69 GLU CB C 29.43 0.00 1 492 238 69 GLU N N 122.57 0.00 1 493 239 70 ALA H H 8.54 0.00 1 494 239 70 ALA HA H 4.06 0.00 1 495 239 70 ALA HB H 1.62 0.00 1 496 239 70 ALA CA C 55.27 0.00 1 497 239 70 ALA CB C 19.50 0.00 1 498 239 70 ALA N N 121.97 0.00 1 499 240 71 ILE H H 9.05 0.00 1 500 240 71 ILE HA H 3.81 0.00 1 501 240 71 ILE HB H 2.06 0.00 1 502 240 71 ILE HG12 H 1.11 0.00 1 503 240 71 ILE HG13 H 1.15 0.00 1 504 240 71 ILE HG2 H 1.13 0.00 1 505 240 71 ILE HD1 H 0.82 0.00 1 506 240 71 ILE CA C 66.03 0.00 1 507 240 71 ILE CB C 38.50 0.00 1 508 240 71 ILE CG1 C 30.23 0.00 1 509 240 71 ILE CG2 C 16.54 0.00 1 510 240 71 ILE CD1 C 14.26 0.00 1 511 240 71 ILE N N 119.05 0.00 1 512 241 72 GLY H H 8.55 0.00 1 513 241 72 GLY HA2 H 3.75 0.00 1 514 241 72 GLY HA3 H 4.09 0.00 1 515 241 72 GLY CA C 46.58 0.00 1 516 241 72 GLY N N 131.97 0.00 1 517 242 73 PHE H H 7.87 0.00 1 518 242 73 PHE HA H 4.71 0.00 1 519 242 73 PHE HB2 H 3.25 0.00 1 520 242 73 PHE HB3 H 3.59 0.00 1 521 242 73 PHE HD1 H 7.19 0.00 3 522 242 73 PHE CA C 61.29 0.00 1 523 242 73 PHE CB C 39.38 0.00 1 524 242 73 PHE N N 123.42 0.00 1 525 243 74 ILE H H 8.36 0.00 1 526 243 74 ILE HA H 3.31 0.00 1 527 243 74 ILE HB H 1.74 0.00 1 528 243 74 ILE HG12 H 0.71 0.00 1 529 243 74 ILE HG13 H 2.07 0.00 1 530 243 74 ILE HG2 H 0.17 0.00 1 531 243 74 ILE HD1 H 0.52 0.00 1 532 243 74 ILE CA C 66.58 0.00 1 533 243 74 ILE CB C 37.67 0.00 1 534 243 74 ILE CG1 C 29.68 0.00 1 535 243 74 ILE CG2 C 15.62 0.00 1 536 243 74 ILE CD1 C 13.43 0.00 1 537 243 74 ILE N N 120.09 0.00 1 538 244 75 ASP H H 8.77 0.00 1 539 244 75 ASP HA H 4.61 0.00 1 540 244 75 ASP HB2 H 2.63 0.00 1 541 244 75 ASP HB3 H 2.84 0.00 1 542 244 75 ASP CA C 57.50 0.00 1 543 244 75 ASP CB C 40.70 0.00 1 544 244 75 ASP N N 118.21 0.00 1 545 245 76 TRP H H 8.26 0.00 1 546 245 76 TRP HA H 4.16 0.00 1 547 245 76 TRP HB2 H 3.37 0.00 1 548 245 76 TRP HB3 H 3.61 0.00 1 549 245 76 TRP HE1 H 10.14 0.00 1 550 245 76 TRP CA C 61.44 0.00 1 551 245 76 TRP CB C 27.70 0.00 1 552 245 76 TRP N N 123.22 0.00 1 553 245 76 TRP NE1 N 130.51 0.00 1 554 246 77 VAL H H 8.25 0.00 1 555 246 77 VAL HA H 4.36 0.00 1 556 246 77 VAL HB H 1.94 0.00 1 557 246 77 VAL HG1 H 0.36 0.00 1 558 246 77 VAL CA C 65.76 0.00 1 559 246 77 VAL CB C 31.06 0.00 1 560 246 77 VAL CG1 C 21.15 0.00 1 561 246 77 VAL N N 122.38 0.00 1 562 247 78 LYS H H 8.56 0.00 1 563 247 78 LYS CA C 58.83 0.00 1 564 247 78 LYS CB C 31.88 0.00 1 565 247 78 LYS N N 122.18 0.00 1 566 248 79 ASN H H 8.52 0.00 1 567 248 79 ASN HA H 4.36 0.00 1 568 248 79 ASN HB3 H 2.74 0.00 1 569 248 79 ASN CA C 55.02 0.00 1 570 248 79 ASN CB C 37.95 0.00 1 571 248 79 ASN N N 118.21 0.00 1 572 249 80 SER H H 7.50 0.00 1 573 249 80 SER HA H 4.30 0.00 1 574 249 80 SER HB2 H 3.25 0.00 1 575 249 80 SER HB3 H 3.59 0.00 1 576 249 80 SER CA C 58.01 0.00 1 577 249 80 SER CB C 62.46 0.00 1 578 249 80 SER N N 114.63 0.00 1 579 250 81 GLY H H 7.64 0.00 1 580 250 81 GLY HA2 H 3.76 0.00 1 581 250 81 GLY HA3 H 4.12 0.00 1 582 250 81 GLY CA C 45.22 0.00 1 583 250 81 GLY N N 109.67 0.00 1 584 251 82 GLY H H 7.73 0.00 1 585 251 82 GLY HA2 H 3.55 0.00 1 586 251 82 GLY HA3 H 4.38 0.00 1 587 251 82 GLY CA C 43.45 0.00 1 588 251 82 GLY N N 108.00 0.00 1 589 252 83 ARG H H 7.90 0.00 1 590 252 83 ARG HA H 4.87 0.00 1 591 252 83 ARG HB3 H 1.90 0.00 1 592 252 83 ARG HG3 H 1.56 0.00 1 593 252 83 ARG HD3 H 3.50 0.00 1 594 252 83 ARG CA C 54.76 0.00 1 595 252 83 ARG CB C 34.11 0.00 1 596 252 83 ARG N N 114.46 0.00 1 597 253 84 VAL H H 9.04 0.00 1 598 253 84 VAL HA H 5.46 0.00 1 599 253 84 VAL HB H 2.06 0.00 1 600 253 84 VAL HG1 H 1.25 0.00 1 601 253 84 VAL HG2 H 0.99 0.00 1 602 253 84 VAL CA C 57.50 0.00 1 603 253 84 VAL CB C 35.47 0.00 1 604 253 84 VAL CG1 C 20.60 0.00 1 605 253 84 VAL CG2 C 20.05 0.00 1 606 253 84 VAL N N 123.22 0.00 1 607 254 85 LEU H H 8.47 0.00 1 608 254 85 LEU HA H 4.82 0.00 1 609 254 85 LEU CA C 52.79 0.00 1 610 254 85 LEU CB C 42.89 0.00 1 611 254 85 LEU N N 127.39 0.00 1 612 255 86 VAL H H 9.61 0.00 1 613 255 86 VAL HA H 5.07 0.00 1 614 255 86 VAL HB H 2.10 0.00 1 615 255 86 VAL HG1 H 1.01 0.00 1 616 255 86 VAL HG2 H 0.89 0.00 1 617 255 86 VAL CA C 61.07 0.00 1 618 255 86 VAL CB C 31.32 0.00 1 619 255 86 VAL CG1 C 22.24 0.00 1 620 255 86 VAL CG2 C 22.24 0.00 1 621 255 86 VAL N N 130.73 0.00 1 622 256 87 HIS H H 8.93 0.00 1 623 256 87 HIS HA H 5.93 0.00 1 624 256 87 HIS HB2 H 2.33 0.00 1 625 256 87 HIS HB3 H 3.14 0.00 1 626 256 87 HIS CA C 53.09 0.00 1 627 256 87 HIS CB C 32.99 0.00 1 628 256 87 HIS N N 122.80 0.00 1 629 257 88 SER H H 6.99 0.00 1 630 257 88 SER HA H 4.33 0.00 1 631 257 88 SER HB2 H 2.73 0.00 1 632 257 88 SER HB3 H 3.64 0.00 1 633 257 88 SER CA C 55.87 0.00 1 634 257 88 SER CB C 63.41 0.00 1 635 257 88 SER N N 113.42 0.00 1 636 258 89 GLN CA C 59.49 0.00 1 637 258 89 GLN CB C 28.31 0.00 1 638 259 90 ALA H H 10.07 0.00 1 639 259 90 ALA HA H 4.69 0.00 1 640 259 90 ALA HB H 1.70 0.00 1 641 259 90 ALA CA C 52.81 0.00 1 642 259 90 ALA CB C 19.50 0.00 1 643 259 90 ALA N N 122.17 0.00 1 644 260 91 GLY H H 7.88 0.00 1 645 260 91 GLY HA2 H 3.63 0.00 1 646 260 91 GLY HA3 H 3.98 0.00 1 647 260 91 GLY CA C 46.34 0.00 1 648 260 91 GLY N N 107.37 0.00 1 649 261 92 ILE HA H 4.44 0.00 1 650 261 92 ILE HB H 1.81 0.00 1 651 261 92 ILE HG13 H 1.39 0.00 1 652 261 92 ILE HG2 H 0.86 0.00 1 653 261 92 ILE HD1 H 0.84 0.00 1 654 261 92 ILE CA C 62.18 0.00 1 655 261 92 ILE CB C 41.52 0.00 1 656 261 92 ILE CG2 C 17.57 0.00 1 657 261 92 ILE CD1 C 12.34 0.00 1 658 262 93 SER H H 9.96 0.00 1 659 262 93 SER HA H 5.06 0.00 1 660 262 93 SER HB3 H 4.77 0.00 1 661 262 93 SER CA C 58.63 0.00 1 662 262 93 SER CB C 63.65 0.00 1 663 262 93 SER N N 117.59 0.00 1 664 263 94 ARG H H 12.22 0.00 1 665 263 94 ARG HA H 4.73 0.00 1 666 263 94 ARG CA C 60.84 0.00 1 667 263 94 ARG CB C 30.61 0.00 1 668 263 94 ARG N N 128.85 0.00 1 669 264 95 SER H H 7.10 0.00 1 670 264 95 SER HA H 3.65 0.00 1 671 264 95 SER HB2 H 2.15 0.00 1 672 264 95 SER HB3 H 2.33 0.00 1 673 264 95 SER CA C 60.80 0.00 1 674 264 95 SER CB C 60.93 0.00 1 675 264 95 SER N N 132.56 0.00 1 676 265 96 ALA H H 5.97 0.00 1 677 265 96 ALA HA H 3.75 0.00 1 678 265 96 ALA HB H 1.27 0.00 1 679 265 96 ALA CA C 55.57 0.00 1 680 265 96 ALA CB C 19.49 0.00 1 681 265 96 ALA N N 123.63 0.00 1 682 266 97 THR H H 8.21 0.00 1 683 266 97 THR HA H 3.81 0.00 1 684 266 97 THR HB H 4.34 0.00 1 685 266 97 THR HG2 H 1.13 0.00 1 686 266 97 THR CA C 68.23 0.00 1 687 266 97 THR CB C 67.69 0.00 1 688 266 97 THR CG2 C 20.80 0.00 1 689 266 97 THR N N 114.88 0.00 1 690 267 98 ILE H H 7.11 0.00 1 691 267 98 ILE HA H 3.55 0.00 1 692 267 98 ILE HB H 2.17 0.00 1 693 267 98 ILE HG12 H 1.27 0.00 1 694 267 98 ILE HG13 H 1.94 0.00 1 695 267 98 ILE HG2 H 0.82 0.00 1 696 267 98 ILE HD1 H 0.72 0.00 1 697 267 98 ILE CA C 61.62 0.00 1 698 267 98 ILE CB C 35.19 0.00 1 699 267 98 ILE CG2 C 18.32 0.00 1 700 267 98 ILE CD1 C 8.40 0.00 1 701 267 98 ILE N N 119.05 0.00 1 702 268 99 CYS H H 7.79 0.00 1 703 268 99 CYS HA H 3.94 0.00 1 704 268 99 CYS HB2 H 3.04 0.00 1 705 268 99 CYS HB3 H 2.55 0.00 1 706 268 99 CYS CA C 64.93 0.00 1 707 268 99 CYS CB C 26.38 0.00 1 708 268 99 CYS N N 116.34 0.00 1 709 269 100 LEU H H 8.45 0.00 1 710 269 100 LEU HA H 3.82 0.00 1 711 269 100 LEU CA C 58.11 0.00 1 712 269 100 LEU CB C 40.67 0.00 1 713 269 100 LEU N N 119.46 0.00 1 714 270 101 ALA H H 7.91 0.00 1 715 270 101 ALA HA H 3.91 0.00 1 716 270 101 ALA HB H 0.17 0.00 1 717 270 101 ALA CA C 55.00 0.00 1 718 270 101 ALA CB C 15.66 0.00 1 719 270 101 ALA N N 121.13 0.00 1 720 271 102 TYR H H 8.14 0.00 1 721 271 102 TYR HA H 3.84 0.00 1 722 271 102 TYR HB3 H 3.08 0.00 1 723 271 102 TYR HD1 H 7.24 0.00 3 724 271 102 TYR HE1 H 7.52 0.00 3 725 271 102 TYR CA C 62.65 0.00 1 726 271 102 TYR CB C 37.88 0.00 1 727 271 102 TYR N N 115.50 0.00 1 728 272 103 LEU H H 8.35 0.00 1 729 272 103 LEU HA H 3.57 0.00 1 730 272 103 LEU HB2 H 1.09 0.00 1 731 272 103 LEU HB3 H 1.94 0.00 1 732 272 103 LEU HG H 1.06 0.00 1 733 272 103 LEU HD1 H 0.80 0.00 1 734 272 103 LEU HD2 H 0.62 0.00 1 735 272 103 LEU CA C 58.05 0.00 1 736 272 103 LEU CB C 42.63 0.00 1 737 272 103 LEU CD1 C 26.91 0.00 1 738 272 103 LEU CD2 C 23.07 0.00 1 739 272 103 LEU N N 121.59 0.00 1 740 273 104 MET H H 8.33 0.00 1 741 273 104 MET HA H 4.01 0.00 1 742 273 104 MET HB3 H 2.33 0.00 1 743 273 104 MET HG3 H 2.53 0.00 1 744 273 104 MET HE H 2.32 0.00 1 745 273 104 MET CA C 60.25 0.00 1 746 273 104 MET CB C 34.37 0.00 1 747 273 104 MET CG C 31.06 0.00 1 748 273 104 MET CE C 16.74 0.00 1 749 273 104 MET N N 116.96 0.00 1 750 274 105 GLN H H 8.02 0.00 1 751 274 105 GLN HA H 3.94 0.00 1 752 274 105 GLN CA C 58.64 0.00 1 753 274 105 GLN CB C 28.66 0.00 1 754 274 105 GLN N N 115.08 0.00 1 755 275 106 SER H H 8.34 0.00 1 756 275 106 SER HA H 3.99 0.00 1 757 275 106 SER HB2 H 3.37 0.00 1 758 275 106 SER HB3 H 3.47 0.00 1 759 275 106 SER CA C 60.67 0.00 1 760 275 106 SER CB C 62.60 0.00 1 761 275 106 SER N N 112.79 0.00 1 762 276 107 ARG H H 7.89 0.00 1 763 276 107 ARG HA H 4.36 0.00 1 764 276 107 ARG HB2 H 1.70 0.00 1 765 276 107 ARG HB3 H 1.92 0.00 1 766 276 107 ARG HG2 H 1.53 0.00 1 767 276 107 ARG HG3 H 1.54 0.00 1 768 276 107 ARG HD2 H 2.94 0.00 1 769 276 107 ARG HD3 H 2.84 0.00 1 770 276 107 ARG CA C 55.25 0.00 1 771 276 107 ARG CB C 30.51 0.00 1 772 276 107 ARG CG C 27.48 0.00 1 773 276 107 ARG CD C 43.18 0.00 1 774 276 107 ARG N N 117.59 0.00 1 775 277 108 ARG H H 7.46 0.00 1 776 277 108 ARG HA H 3.92 0.00 1 777 277 108 ARG HB2 H 1.76 0.00 1 778 277 108 ARG HB3 H 2.00 0.00 1 779 277 108 ARG HG2 H 1.50 0.00 1 780 277 108 ARG HG3 H 1.49 0.00 1 781 277 108 ARG HD2 H 3.15 0.00 1 782 277 108 ARG HD3 H 3.18 0.00 1 783 277 108 ARG CA C 56.31 0.00 1 784 277 108 ARG CB C 26.10 0.00 1 785 277 108 ARG CG C 27.76 0.00 1 786 277 108 ARG CD C 42.90 0.00 1 787 277 108 ARG N N 118.82 0.00 1 788 278 109 VAL H H 7.16 0.00 1 789 278 109 VAL HA H 4.65 0.00 1 790 278 109 VAL HB H 2.21 0.00 1 791 278 109 VAL HG1 H 0.74 0.00 1 792 278 109 VAL HG2 H 0.62 0.00 1 793 278 109 VAL CA C 57.50 0.00 1 794 278 109 VAL CB C 34.92 0.00 1 795 278 109 VAL CG1 C 21.35 0.00 1 796 278 109 VAL CG2 C 18.10 0.00 1 797 278 109 VAL N N 110.08 0.00 1 798 279 110 ARG H H 8.30 0.00 1 799 279 110 ARG HA H 4.10 0.00 1 800 279 110 ARG HB2 H 1.88 0.00 1 801 279 110 ARG HB3 H 2.21 0.00 1 802 279 110 ARG HG2 H 1.45 0.00 1 803 279 110 ARG HG3 H 1.48 0.00 1 804 279 110 ARG HD3 H 3.27 0.00 1 805 279 110 ARG CA C 55.33 0.00 1 806 279 110 ARG CB C 31.61 0.00 1 807 279 110 ARG CD C 43.22 0.00 1 808 279 110 ARG N N 116.33 0.00 1 809 280 111 LEU H H 9.98 0.00 1 810 280 111 LEU HA H 4.34 0.00 1 811 280 111 LEU HB2 H 1.60 0.00 1 812 280 111 LEU HB3 H 2.08 0.00 1 813 280 111 LEU CA C 58.28 0.00 1 814 280 111 LEU CB C 40.97 0.00 1 815 280 111 LEU N N 124.00 0.00 1 816 281 112 ASP H H 8.97 0.00 1 817 281 112 ASP HA H 4.32 0.00 1 818 281 112 ASP HB2 H 2.65 0.00 1 819 281 112 ASP HB3 H 2.74 0.00 1 820 281 112 ASP CA C 57.77 0.00 1 821 281 112 ASP CB C 39.60 0.00 1 822 281 112 ASP N N 116.75 0.00 1 823 282 113 GLU H H 7.16 0.00 1 824 282 113 GLU HA H 4.24 0.00 1 825 282 113 GLU HB2 H 1.44 0.00 1 826 282 113 GLU HB3 H 2.02 0.00 1 827 282 113 GLU HG2 H 2.41 0.00 1 828 282 113 GLU HG3 H 2.21 0.00 1 829 282 113 GLU CA C 58.32 0.00 1 830 282 113 GLU CB C 29.62 0.00 1 831 282 113 GLU CG C 37.67 0.00 1 832 282 113 GLU N N 121.13 0.00 1 833 283 114 ALA H H 8.50 0.00 1 834 283 114 ALA HA H 4.00 0.00 1 835 283 114 ALA HB H 1.46 0.00 1 836 283 114 ALA CA C 55.29 0.00 1 837 283 114 ALA CB C 18.32 0.00 1 838 283 114 ALA N N 124.47 0.00 1 839 284 115 PHE H H 9.59 0.00 1 840 284 115 PHE HA H 3.96 0.00 1 841 284 115 PHE HB2 H 3.13 0.00 1 842 284 115 PHE HB3 H 3.36 0.00 1 843 284 115 PHE CA C 61.49 0.00 1 844 284 115 PHE CB C 39.24 0.00 1 845 284 115 PHE N N 119.41 0.00 1 846 285 116 ASP H H 8.01 0.00 1 847 285 116 ASP HA H 4.45 0.00 1 848 285 116 ASP HB2 H 2.75 0.00 1 849 285 116 ASP HB3 H 2.92 0.00 1 850 285 116 ASP CA C 57.77 0.00 1 851 285 116 ASP CB C 41.25 0.00 1 852 285 116 ASP N N 118.84 0.00 1 853 286 117 PHE H H 7.99 0.00 1 854 286 117 PHE HA H 4.04 0.00 1 855 286 117 PHE HB3 H 3.29 0.00 1 856 286 117 PHE HD1 H 7.09 0.00 3 857 286 117 PHE HE1 H 7.36 0.00 3 858 286 117 PHE CA C 61.63 0.00 1 859 286 117 PHE CB C 38.77 0.00 1 860 286 117 PHE N N 119.88 0.00 1 861 287 118 VAL H H 8.12 0.00 1 862 287 118 VAL HA H 3.39 0.00 1 863 287 118 VAL HB H 1.94 0.00 1 864 287 118 VAL HG1 H 1.05 0.00 1 865 287 118 VAL HG2 H 0.80 0.00 1 866 287 118 VAL CA C 66.86 0.00 1 867 287 118 VAL CB C 31.06 0.00 1 868 287 118 VAL CG1 C 25.00 0.00 1 869 287 118 VAL CG2 C 23.07 0.00 1 870 287 118 VAL N N 117.56 0.00 1 871 288 119 LYS H H 8.80 0.00 1 872 288 119 LYS CA C 59.11 0.00 1 873 288 119 LYS CB C 31.37 0.00 1 874 288 119 LYS N N 121.96 0.00 1 875 290 121 ARG CA C 57.80 0.00 1 876 290 121 ARG CB C 28.03 0.00 1 877 291 122 ARG H H 7.16 0.00 1 878 291 122 ARG HA H 4.13 0.00 1 879 291 122 ARG CA C 55.56 0.00 1 880 291 122 ARG CB C 28.44 0.00 1 881 291 122 ARG N N 117.30 0.00 1 882 292 123 GLY CA C 44.73 0.00 1 883 293 124 VAL H H 8.04 0.00 1 884 293 124 VAL HA H 4.33 0.00 1 885 293 124 VAL HG1 H 0.83 0.00 1 886 293 124 VAL CA C 54.63 0.00 1 887 293 124 VAL CB C 41.71 0.00 1 888 293 124 VAL N N 121.76 0.00 1 889 294 125 ILE H H 8.07 0.00 1 890 294 125 ILE HA H 4.36 0.00 1 891 294 125 ILE HB H 2.05 0.00 1 892 294 125 ILE HD1 H 0.92 0.00 1 893 294 125 ILE CA C 59.34 0.00 1 894 294 125 ILE CB C 32.22 0.00 1 895 294 125 ILE N N 123.01 0.00 1 896 296 127 PRO HA H 4.38 0.00 1 897 296 127 PRO CA C 63.00 0.00 1 898 296 127 PRO CB C 31.52 0.00 1 899 297 128 ASN H H 7.96 0.00 1 900 297 128 ASN HA H 4.79 0.00 1 901 297 128 ASN CA C 56.96 0.00 1 902 297 128 ASN CB C 31.24 0.00 1 903 297 128 ASN N N 126.97 0.00 1 904 303 134 GLN CA C 58.96 0.00 1 905 303 134 GLN CB C 28.57 0.00 1 906 304 135 LEU H H 8.71 0.00 1 907 304 135 LEU HA H 4.33 0.00 1 908 304 135 LEU CA C 57.78 0.00 1 909 304 135 LEU CB C 42.28 0.00 1 910 304 135 LEU N N 123.98 0.00 1 911 305 136 LEU H H 8.33 0.00 1 912 305 136 LEU HA H 4.24 0.00 1 913 305 136 LEU HB3 H 1.86 0.00 1 914 305 136 LEU HG H 1.76 0.00 1 915 305 136 LEU HD1 H 0.99 0.00 1 916 305 136 LEU CA C 58.05 0.00 1 917 305 136 LEU CB C 41.20 0.00 1 918 305 136 LEU CG C 27.00 0.00 1 919 305 136 LEU CD1 C 23.90 0.00 1 920 305 136 LEU N N 122.09 0.00 1 921 306 137 GLN H H 7.90 0.00 1 922 306 137 GLN HA H 4.28 0.00 1 923 306 137 GLN HB3 H 1.84 0.00 1 924 306 137 GLN HG2 H 2.35 0.00 1 925 306 137 GLN HG3 H 2.58 0.00 1 926 306 137 GLN CA C 58.38 0.00 1 927 306 137 GLN CB C 27.96 0.00 1 928 306 137 GLN N N 119.46 0.00 1 929 307 138 PHE H H 8.34 0.00 1 930 307 138 PHE HA H 4.69 0.00 1 931 307 138 PHE HB3 H 3.63 0.00 1 932 307 138 PHE HD1 H 7.42 0.00 3 933 307 138 PHE CA C 59.85 0.00 1 934 307 138 PHE CB C 40.15 0.00 1 935 307 138 PHE N N 123.01 0.00 1 936 308 139 GLU H H 8.45 0.00 1 937 308 139 GLU HA H 3.64 0.00 1 938 308 139 GLU CA C 59.76 0.00 1 939 308 139 GLU CB C 30.49 0.00 1 940 308 139 GLU N N 120.30 0.00 1 941 309 140 THR H H 7.43 0.00 1 942 309 140 THR HA H 4.06 0.00 1 943 309 140 THR HB H 4.34 0.00 1 944 309 140 THR HG2 H 1.37 0.00 1 945 309 140 THR CA C 64.66 0.00 1 946 309 140 THR CB C 68.51 0.00 1 947 309 140 THR CG2 C 22.25 0.00 1 948 309 140 THR N N 110.50 0.00 1 949 310 141 GLN H H 7.53 0.00 1 950 310 141 GLN HA H 4.16 0.00 1 951 310 141 GLN HB3 H 2.27 0.00 1 952 310 141 GLN HG3 H 2.52 0.00 1 953 310 141 GLN CA C 57.50 0.00 1 954 310 141 GLN CB C 28.41 0.00 1 955 310 141 GLN N N 120.01 0.00 1 956 311 142 VAL H H 7.87 0.00 1 957 311 142 VAL HA H 3.80 0.00 1 958 311 142 VAL HB H 1.84 0.00 1 959 311 142 VAL HG1 H 0.54 0.00 1 960 311 142 VAL HG2 H 0.38 0.00 1 961 311 142 VAL CA C 63.83 0.00 1 962 311 142 VAL CB C 32.20 0.00 1 963 311 142 VAL CG1 C 21.19 0.00 1 964 311 142 VAL CG2 C 19.86 0.00 1 965 311 142 VAL N N 116.54 0.00 1 966 312 143 LEU H H 7.77 0.00 1 967 312 143 LEU HA H 4.30 0.00 1 968 312 143 LEU HB2 H 1.46 0.00 1 969 312 143 LEU HB3 H 1.74 0.00 1 970 312 143 LEU HG H 1.60 0.00 1 971 312 143 LEU HD1 H 0.76 0.00 1 972 312 143 LEU HD2 H 0.60 0.00 1 973 312 143 LEU CA C 54.74 0.00 1 974 312 143 LEU CB C 40.97 0.00 1 975 312 143 LEU CG C 26.38 0.00 1 976 312 143 LEU CD1 C 25.28 0.00 1 977 312 143 LEU CD2 C 21.70 0.00 1 978 312 143 LEU N N 117.80 0.00 1 979 313 144 CYS H H 7.59 0.00 1 980 313 144 CYS HA H 4.46 0.00 1 981 313 144 CYS HB3 H 2.96 0.00 1 982 313 144 CYS CA C 58.47 0.00 1 983 313 144 CYS CB C 27.48 0.00 1 984 313 144 CYS N N 117.31 0.00 1 985 314 145 HIS H H 7.80 0.00 1 986 314 145 HIS HA H 4.46 0.00 1 987 314 145 HIS HB2 H 3.06 0.00 1 988 314 145 HIS HB3 H 3.25 0.00 1 989 314 145 HIS HD2 H 7.12 0.00 1 990 314 145 HIS CA C 57.20 0.00 1 991 314 145 HIS CB C 30.51 0.00 1 992 314 145 HIS N N 125.72 0.00 1 stop_ save_