data_50216 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HR1c domain from PRK1 ; _BMRB_accession_number 50216 _BMRB_flat_file_name bmr50216.str _Entry_type original _Submission_date 2020-03-25 _Accession_date 2020-03-25 _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 Sophocleous Georgios . . 2 Mott Helen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 604 "13C chemical shifts" 346 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-06-09 original BMRB . stop_ _Original_release_date 2020-03-25 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1 H, 15 N and 13 C Resonance Assignments of the HR1c Domain of PRK1, a Protein Kinase C-related Kinase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32500230 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sophocleous Georgios . . 2 Wood George . . 3 Owen Darerca . . 4 Mott Helen R. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . loop_ _Keyword 'HR1 domain' PKN 'Protein kinase C related kinase' coiled-coil 'small GTPase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'PRK1 HR1c' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PRK1 HR1c' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; GPLGSHMDTQGSPDLGAVEL RIEELRHHFRVEHAVAEGAK NVLRLLSAAKAPDRKAVSEA QEKLTESNQKLGLLREALER RLGELPADHPKGRLLREELA AASS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 194 GLY 2 195 PRO 3 196 LEU 4 197 GLY 5 198 SER 6 199 HIS 7 200 MET 8 201 ASP 9 202 THR 10 203 GLN 11 204 GLY 12 205 SER 13 206 PRO 14 207 ASP 15 208 LEU 16 209 GLY 17 210 ALA 18 211 VAL 19 212 GLU 20 213 LEU 21 214 ARG 22 215 ILE 23 216 GLU 24 217 GLU 25 218 LEU 26 219 ARG 27 220 HIS 28 221 HIS 29 222 PHE 30 223 ARG 31 224 VAL 32 225 GLU 33 226 HIS 34 227 ALA 35 228 VAL 36 229 ALA 37 230 GLU 38 231 GLY 39 232 ALA 40 233 LYS 41 234 ASN 42 235 VAL 43 236 LEU 44 237 ARG 45 238 LEU 46 239 LEU 47 240 SER 48 241 ALA 49 242 ALA 50 243 LYS 51 244 ALA 52 245 PRO 53 246 ASP 54 247 ARG 55 248 LYS 56 249 ALA 57 250 VAL 58 251 SER 59 252 GLU 60 253 ALA 61 254 GLN 62 255 GLU 63 256 LYS 64 257 LEU 65 258 THR 66 259 GLU 67 260 SER 68 261 ASN 69 262 GLN 70 263 LYS 71 264 LEU 72 265 GLY 73 266 LEU 74 267 LEU 75 268 ARG 76 269 GLU 77 270 ALA 78 271 LEU 79 272 GLU 80 273 ARG 81 274 ARG 82 275 LEU 83 276 GLY 84 277 GLU 85 278 LEU 86 279 PRO 87 280 ALA 88 281 ASP 89 282 HIS 90 283 PRO 91 284 LYS 92 285 GLY 93 286 ARG 94 287 LEU 95 288 LEU 96 289 ARG 97 290 GLU 98 291 GLU 99 292 LEU 100 293 ALA 101 294 ALA 102 295 ALA 103 296 SER 104 297 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q16512 PKN1_HUMAN . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pGex6P 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 $entity_1 1.6 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'CcpNmr Analysis' _Version 2.4 loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.17 . M pH 7.3 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 na indirect . . . . DSS H 1 'methyl protons' ppm 0 na indirect . . . 1 DSS N 15 'methyl protons' ppm 0 na indirect . . . . stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HN(CO)CA' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'PRK1 HR1c' _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 1 194 1 GLY HA2 H 3.875 0.002 1 2 194 1 GLY HA3 H 3.875 0.002 1 3 194 1 GLY CA C 43.637 0.001 1 4 195 2 PRO HA H 4.396 0.002 1 5 195 2 PRO HB2 H 2.235 0.003 2 6 195 2 PRO HB3 H 1.868 0.000 2 7 195 2 PRO HG2 H 1.936 0.001 1 8 195 2 PRO HG3 H 1.936 0.001 1 9 195 2 PRO HD2 H 3.503 0.005 1 10 195 2 PRO HD3 H 3.503 0.005 1 11 195 2 PRO CA C 63.182 0.041 1 12 195 2 PRO CB C 32.352 0.020 1 13 195 2 PRO CG C 27.166 0.003 1 14 195 2 PRO CD C 49.701 0.004 1 15 196 3 LEU H H 8.456 0.014 1 16 196 3 LEU HA H 4.284 0.004 1 17 196 3 LEU HB2 H 1.596 0.006 2 18 196 3 LEU HB3 H 1.529 0.000 2 19 196 3 LEU HG H 1.589 0.004 1 20 196 3 LEU HD1 H 0.810 0.001 2 21 196 3 LEU HD2 H 0.856 0.000 2 22 196 3 LEU CA C 55.439 0.019 1 23 196 3 LEU CB C 42.251 0.032 1 24 196 3 LEU CG C 27.071 0.000 1 25 196 3 LEU CD1 C 23.618 0.013 2 26 196 3 LEU CD2 C 24.962 0.000 2 27 196 3 LEU N N 121.930 0.169 1 28 197 4 GLY H H 8.330 0.008 1 29 197 4 GLY HA2 H 3.897 0.005 1 30 197 4 GLY HA3 H 3.897 0.005 1 31 197 4 GLY CA C 45.169 0.043 1 32 197 4 GLY N N 109.549 0.061 1 33 198 5 SER H H 8.194 0.003 1 34 198 5 SER HA H 4.715 0.000 1 35 198 5 SER HB2 H 3.818 0.000 2 36 198 5 SER HB3 H 3.783 0.000 2 37 198 5 SER CA C 56.377 0.054 1 38 198 5 SER CB C 63.494 0.052 1 39 198 5 SER N N 116.523 0.025 1 40 199 6 HIS HA H 4.527 0.001 1 41 199 6 HIS HB2 H 3.038 0.003 1 42 199 6 HIS HB3 H 3.038 0.003 1 43 199 6 HIS HD2 H 6.930 0.001 1 44 199 6 HIS HE1 H 7.842 0.000 1 45 199 6 HIS CA C 56.796 0.021 1 46 199 6 HIS CB C 30.641 0.007 1 47 199 6 HIS CD2 C 119.776 0.002 1 48 199 6 HIS CE1 C 138.340 0.000 1 49 200 7 MET H H 8.075 0.001 1 50 200 7 MET HA H 4.359 0.009 1 51 200 7 MET HB2 H 1.845 0.006 2 52 200 7 MET HB3 H 1.972 0.002 2 53 200 7 MET HG2 H 2.304 0.003 2 54 200 7 MET HG3 H 2.398 0.002 2 55 200 7 MET HE H 1.990 0.010 1 56 200 7 MET CA C 55.506 0.012 1 57 200 7 MET CB C 32.905 0.028 1 58 200 7 MET CG C 31.920 0.005 1 59 200 7 MET CE C 16.928 0.001 1 60 200 7 MET N N 120.659 0.008 1 61 201 8 ASP H H 8.325 0.035 1 62 201 8 ASP HA H 4.587 0.000 1 63 201 8 ASP HB2 H 2.594 0.003 2 64 201 8 ASP HB3 H 2.676 0.002 2 65 201 8 ASP CA C 54.590 0.047 1 66 201 8 ASP CB C 41.253 0.008 1 67 201 8 ASP N N 121.308 0.102 1 68 202 9 THR H H 8.037 0.012 1 69 202 9 THR HA H 4.254 0.008 1 70 202 9 THR HB H 4.223 0.009 1 71 202 9 THR HG2 H 1.129 0.003 1 72 202 9 THR CA C 61.968 0.056 1 73 202 9 THR CB C 69.621 0.075 1 74 202 9 THR CG2 C 21.686 0.000 1 75 202 9 THR N N 113.576 0.051 1 76 203 10 GLN H H 8.328 0.013 1 77 203 10 GLN HA H 4.275 0.005 1 78 203 10 GLN HB2 H 1.967 0.010 2 79 203 10 GLN HB3 H 2.079 0.008 2 80 203 10 GLN HG2 H 2.308 0.005 1 81 203 10 GLN HG3 H 2.308 0.005 1 82 203 10 GLN HE21 H 6.770 0.008 1 83 203 10 GLN HE22 H 7.507 0.007 1 84 203 10 GLN CA C 56.171 0.041 1 85 203 10 GLN CB C 29.436 0.022 1 86 203 10 GLN CG C 33.983 0.000 1 87 203 10 GLN N N 121.951 0.061 1 88 203 10 GLN NE2 N 112.256 0.181 1 89 204 11 GLY H H 8.334 0.020 1 90 204 11 GLY HA2 H 3.896 0.004 2 91 204 11 GLY HA3 H 3.935 0.013 2 92 204 11 GLY CA C 45.298 0.021 1 93 204 11 GLY N N 109.605 0.122 1 94 205 12 SER H H 8.149 0.003 1 95 205 12 SER HA H 4.368 0.002 1 96 205 12 SER HB2 H 3.781 0.006 2 97 205 12 SER HB3 H 3.740 0.011 2 98 205 12 SER CA C 55.746 0.064 1 99 205 12 SER CB C 64.004 0.022 1 100 205 12 SER N N 115.242 0.007 1 101 206 13 PRO HA H 4.375 0.002 1 102 206 13 PRO HB2 H 2.207 0.003 2 103 206 13 PRO HB3 H 1.814 0.003 2 104 206 13 PRO HG2 H 1.949 0.003 1 105 206 13 PRO HG3 H 1.949 0.003 1 106 206 13 PRO HD2 H 3.737 0.000 2 107 206 13 PRO HD3 H 3.672 0.000 2 108 206 13 PRO CA C 63.415 0.028 1 109 206 13 PRO CB C 32.174 0.028 1 110 206 13 PRO CG C 27.282 0.014 1 111 206 13 PRO CD C 50.778 0.010 1 112 207 14 ASP H H 8.299 0.013 1 113 207 14 ASP HA H 4.562 0.009 1 114 207 14 ASP HB2 H 2.582 0.005 2 115 207 14 ASP HB3 H 2.740 0.003 2 116 207 14 ASP CA C 53.924 0.029 1 117 207 14 ASP CB C 41.175 0.019 1 118 207 14 ASP N N 120.102 0.054 1 119 208 15 LEU H H 8.354 0.011 1 120 208 15 LEU HA H 4.166 0.004 1 121 208 15 LEU HB2 H 1.679 0.005 2 122 208 15 LEU HB3 H 1.572 0.002 2 123 208 15 LEU HG H 1.668 0.005 1 124 208 15 LEU HD1 H 0.847 0.010 2 125 208 15 LEU HD2 H 0.909 0.006 2 126 208 15 LEU CA C 56.495 0.033 1 127 208 15 LEU CB C 41.822 0.073 1 128 208 15 LEU CG C 26.977 0.007 1 129 208 15 LEU CD1 C 23.838 0.055 2 130 208 15 LEU CD2 C 25.262 0.011 2 131 208 15 LEU N N 123.970 0.029 1 132 209 16 GLY H H 8.431 0.005 1 133 209 16 GLY HA2 H 3.864 0.003 1 134 209 16 GLY HA3 H 3.864 0.003 1 135 209 16 GLY CA C 46.797 0.046 1 136 209 16 GLY N N 107.730 0.048 1 137 210 17 ALA H H 7.912 0.017 1 138 210 17 ALA HA H 4.134 0.013 1 139 210 17 ALA HB H 1.427 0.008 1 140 210 17 ALA CA C 54.598 0.058 1 141 210 17 ALA CB C 18.550 0.114 1 142 210 17 ALA N N 123.501 0.072 1 143 211 18 VAL H H 7.825 0.013 1 144 211 18 VAL HA H 3.581 0.005 1 145 211 18 VAL HB H 2.096 0.001 1 146 211 18 VAL HG1 H 0.980 0.005 2 147 211 18 VAL HG2 H 0.828 0.006 2 148 211 18 VAL CA C 66.133 0.043 1 149 211 18 VAL CB C 31.999 0.058 1 150 211 18 VAL CG1 C 22.469 0.010 2 151 211 18 VAL CG2 C 21.857 0.055 2 152 211 18 VAL N N 119.571 0.044 1 153 212 19 GLU H H 8.390 0.005 1 154 212 19 GLU HA H 3.720 0.011 1 155 212 19 GLU HB2 H 2.142 0.002 2 156 212 19 GLU HB3 H 1.956 0.000 2 157 212 19 GLU HG2 H 2.366 0.004 2 158 212 19 GLU HG3 H 2.017 0.003 2 159 212 19 GLU CA C 60.339 0.056 1 160 212 19 GLU CB C 29.779 0.038 1 161 212 19 GLU CG C 37.612 0.042 1 162 212 19 GLU N N 119.188 0.046 1 163 213 20 LEU H H 7.832 0.007 1 164 213 20 LEU HA H 4.081 0.010 1 165 213 20 LEU HB2 H 1.570 0.001 2 166 213 20 LEU HB3 H 1.734 0.009 2 167 213 20 LEU HG H 1.669 0.007 1 168 213 20 LEU HD1 H 0.822 0.012 2 169 213 20 LEU HD2 H 0.842 0.004 2 170 213 20 LEU CA C 57.804 0.022 1 171 213 20 LEU CB C 41.938 0.018 1 172 213 20 LEU CG C 26.989 0.006 1 173 213 20 LEU CD1 C 23.807 0.023 2 174 213 20 LEU CD2 C 24.940 0.026 2 175 213 20 LEU N N 119.562 0.047 1 176 214 21 ARG H H 7.875 0.018 1 177 214 21 ARG HA H 4.173 0.002 1 178 214 21 ARG HB2 H 1.942 0.005 1 179 214 21 ARG HB3 H 1.942 0.005 1 180 214 21 ARG HG2 H 1.788 0.002 2 181 214 21 ARG HG3 H 1.622 0.003 2 182 214 21 ARG HD2 H 3.312 0.001 2 183 214 21 ARG HD3 H 3.142 0.001 2 184 214 21 ARG CA C 57.956 0.039 1 185 214 21 ARG CB C 30.050 0.083 1 186 214 21 ARG CG C 26.846 0.027 1 187 214 21 ARG CD C 43.172 0.009 1 188 214 21 ARG N N 119.512 0.036 1 189 215 22 ILE H H 8.383 0.007 1 190 215 22 ILE HA H 3.476 0.003 1 191 215 22 ILE HB H 1.899 0.002 1 192 215 22 ILE HG12 H 1.704 0.004 2 193 215 22 ILE HG13 H 0.710 0.007 2 194 215 22 ILE HG2 H 0.715 0.007 1 195 215 22 ILE HD1 H 0.607 0.006 1 196 215 22 ILE CA C 66.102 0.076 1 197 215 22 ILE CB C 37.753 0.045 1 198 215 22 ILE CG1 C 30.901 0.007 1 199 215 22 ILE CG2 C 17.600 0.012 1 200 215 22 ILE CD1 C 14.464 0.006 1 201 215 22 ILE N N 119.093 0.099 1 202 216 23 GLU H H 8.041 0.019 1 203 216 23 GLU HA H 3.999 0.009 1 204 216 23 GLU HB2 H 2.071 0.003 1 205 216 23 GLU HB3 H 2.071 0.003 1 206 216 23 GLU HG2 H 2.339 0.007 2 207 216 23 GLU HG3 H 2.133 0.002 2 208 216 23 GLU CA C 59.458 0.049 1 209 216 23 GLU CB C 29.170 0.051 1 210 216 23 GLU CG C 36.405 0.045 1 211 216 23 GLU N N 118.986 0.112 1 212 217 24 GLU H H 7.860 0.013 1 213 217 24 GLU HA H 4.075 0.005 1 214 217 24 GLU HB2 H 2.210 0.002 2 215 217 24 GLU HB3 H 1.874 0.000 2 216 217 24 GLU HG2 H 2.377 0.004 2 217 217 24 GLU HG3 H 2.141 0.005 2 218 217 24 GLU CA C 59.494 0.067 1 219 217 24 GLU CB C 30.086 0.078 1 220 217 24 GLU CG C 36.496 0.010 1 221 217 24 GLU N N 120.351 0.176 1 222 218 25 LEU H H 8.124 0.006 1 223 218 25 LEU HA H 4.081 0.004 1 224 218 25 LEU HB2 H 2.047 0.007 2 225 218 25 LEU HB3 H 1.273 0.007 2 226 218 25 LEU HG H 1.798 0.005 1 227 218 25 LEU HD1 H 0.900 0.002 2 228 218 25 LEU HD2 H 0.756 0.007 2 229 218 25 LEU CA C 58.154 0.039 1 230 218 25 LEU CB C 43.312 0.011 1 231 218 25 LEU CG C 27.374 0.008 1 232 218 25 LEU CD1 C 23.479 0.007 2 233 218 25 LEU CD2 C 26.003 0.020 2 234 218 25 LEU N N 119.293 0.204 1 235 219 26 ARG H H 8.936 0.018 1 236 219 26 ARG HA H 3.849 0.005 1 237 219 26 ARG HB2 H 2.013 0.006 2 238 219 26 ARG HB3 H 1.797 0.007 2 239 219 26 ARG HG2 H 1.481 0.005 2 240 219 26 ARG HG3 H 1.772 0.007 2 241 219 26 ARG HD2 H 2.964 0.004 2 242 219 26 ARG HD3 H 3.098 0.003 2 243 219 26 ARG CA C 60.157 0.038 1 244 219 26 ARG CB C 30.916 0.055 1 245 219 26 ARG CG C 27.772 0.028 1 246 219 26 ARG CD C 44.187 0.043 1 247 219 26 ARG N N 118.947 0.122 1 248 220 27 HIS H H 7.866 0.048 1 249 220 27 HIS HA H 4.316 0.010 1 250 220 27 HIS HB2 H 3.103 0.005 2 251 220 27 HIS HB3 H 3.271 0.008 2 252 220 27 HIS HD1 H 6.672 0.000 1 253 220 27 HIS HD2 H 6.497 0.003 1 254 220 27 HIS HE1 H 7.630 0.005 1 255 220 27 HIS CA C 60.285 0.048 1 256 220 27 HIS CB C 30.057 0.038 1 257 220 27 HIS CD2 C 119.495 0.021 1 258 220 27 HIS CE1 C 138.335 0.011 1 259 220 27 HIS N N 118.586 0.074 1 260 221 28 HIS H H 8.061 0.046 1 261 221 28 HIS HA H 4.214 0.003 1 262 221 28 HIS HB2 H 3.161 0.010 2 263 221 28 HIS HB3 H 3.205 0.015 2 264 221 28 HIS HD2 H 7.011 0.004 1 265 221 28 HIS HE1 H 7.808 0.001 1 266 221 28 HIS CA C 59.515 0.042 1 267 221 28 HIS CB C 31.067 0.054 1 268 221 28 HIS CD2 C 119.591 0.015 1 269 221 28 HIS CE1 C 138.850 0.018 1 270 221 28 HIS N N 116.982 0.046 1 271 222 29 PHE H H 9.045 0.023 1 272 222 29 PHE HA H 3.981 0.010 1 273 222 29 PHE HB2 H 3.323 0.005 2 274 222 29 PHE HB3 H 2.983 0.004 2 275 222 29 PHE HD1 H 7.016 0.007 1 276 222 29 PHE HD2 H 7.016 0.007 1 277 222 29 PHE HE1 H 7.125 0.007 1 278 222 29 PHE HE2 H 7.125 0.007 1 279 222 29 PHE HZ H 7.156 0.012 1 280 222 29 PHE CA C 62.039 0.052 1 281 222 29 PHE CB C 39.650 0.025 1 282 222 29 PHE CD1 C 131.647 0.036 1 283 222 29 PHE CD2 C 131.647 0.036 1 284 222 29 PHE CE1 C 131.248 0.031 1 285 222 29 PHE CE2 C 131.248 0.031 1 286 222 29 PHE CZ C 129.588 0.008 1 287 222 29 PHE N N 120.736 0.136 1 288 223 30 ARG H H 8.259 0.009 1 289 223 30 ARG HA H 3.880 0.006 1 290 223 30 ARG HB2 H 1.868 0.009 2 291 223 30 ARG HB3 H 2.030 0.008 2 292 223 30 ARG HG2 H 1.679 0.001 2 293 223 30 ARG HG3 H 1.952 0.007 2 294 223 30 ARG HD2 H 3.183 0.006 1 295 223 30 ARG HD3 H 3.183 0.006 1 296 223 30 ARG CA C 59.981 0.048 1 297 223 30 ARG CB C 30.193 0.028 1 298 223 30 ARG CG C 27.944 0.029 1 299 223 30 ARG CD C 43.804 0.033 1 300 223 30 ARG N N 118.913 0.125 1 301 224 31 VAL H H 8.048 0.014 1 302 224 31 VAL HA H 3.494 0.005 1 303 224 31 VAL HB H 2.007 0.006 1 304 224 31 VAL HG1 H 0.668 0.003 2 305 224 31 VAL HG2 H 0.823 0.007 2 306 224 31 VAL CA C 66.814 0.040 1 307 224 31 VAL CB C 32.139 0.041 1 308 224 31 VAL CG1 C 22.584 0.006 2 309 224 31 VAL CG2 C 21.252 0.050 2 310 224 31 VAL N N 120.243 0.100 1 311 225 32 GLU H H 8.222 0.030 1 312 225 32 GLU HA H 3.910 0.007 1 313 225 32 GLU HB2 H 1.800 0.012 2 314 225 32 GLU HB3 H 1.937 0.004 2 315 225 32 GLU HG2 H 2.226 0.006 2 316 225 32 GLU HG3 H 2.384 0.002 2 317 225 32 GLU CA C 58.347 0.062 1 318 225 32 GLU CB C 28.911 0.094 1 319 225 32 GLU CG C 36.467 0.044 1 320 225 32 GLU N N 119.803 0.096 1 321 226 33 HIS H H 8.753 0.022 1 322 226 33 HIS HA H 3.891 0.007 1 323 226 33 HIS HB2 H 2.899 0.002 2 324 226 33 HIS HB3 H 2.652 0.002 2 325 226 33 HIS HD2 H 6.748 0.002 1 326 226 33 HIS HE1 H 7.773 0.000 1 327 226 33 HIS CA C 60.731 0.049 1 328 226 33 HIS CB C 29.951 0.052 1 329 226 33 HIS CD2 C 119.470 0.023 1 330 226 33 HIS CE1 C 138.504 0.000 1 331 226 33 HIS N N 118.997 0.227 1 332 227 34 ALA H H 7.424 0.011 1 333 227 34 ALA HA H 4.103 0.013 1 334 227 34 ALA HB H 1.454 0.011 1 335 227 34 ALA CA C 54.940 0.077 1 336 227 34 ALA CB C 18.042 0.096 1 337 227 34 ALA N N 120.157 0.129 1 338 228 35 VAL H H 7.905 0.039 1 339 228 35 VAL HA H 3.486 0.016 1 340 228 35 VAL HB H 2.383 0.001 1 341 228 35 VAL HG1 H 0.973 0.007 2 342 228 35 VAL HG2 H 0.844 0.006 2 343 228 35 VAL CA C 66.676 0.093 1 344 228 35 VAL CB C 31.189 0.055 1 345 228 35 VAL CG1 C 22.445 0.014 2 346 228 35 VAL CG2 C 21.428 0.021 2 347 228 35 VAL N N 123.033 0.083 1 348 229 36 ALA H H 8.378 0.045 1 349 229 36 ALA HA H 3.798 0.005 1 350 229 36 ALA HB H 1.406 0.008 1 351 229 36 ALA CA C 56.025 0.034 1 352 229 36 ALA CB C 17.668 0.072 1 353 229 36 ALA N N 125.140 0.061 1 354 230 37 GLU H H 8.360 0.044 1 355 230 37 GLU HA H 3.779 0.014 1 356 230 37 GLU HB2 H 1.892 0.011 2 357 230 37 GLU HB3 H 1.921 0.005 2 358 230 37 GLU HG2 H 2.046 0.006 2 359 230 37 GLU HG3 H 2.024 0.007 2 360 230 37 GLU CA C 59.242 0.047 1 361 230 37 GLU CB C 29.694 0.043 1 362 230 37 GLU CG C 36.314 0.030 1 363 230 37 GLU N N 117.124 0.068 1 364 231 38 GLY H H 8.022 0.020 1 365 231 38 GLY HA2 H 3.865 0.008 1 366 231 38 GLY HA3 H 3.865 0.008 1 367 231 38 GLY CA C 47.178 0.072 1 368 231 38 GLY N N 107.059 0.145 1 369 232 39 ALA H H 8.223 0.011 1 370 232 39 ALA HA H 4.135 0.008 1 371 232 39 ALA HB H 1.434 0.008 1 372 232 39 ALA CA C 55.015 0.021 1 373 232 39 ALA CB C 17.882 0.089 1 374 232 39 ALA N N 125.196 0.058 1 375 233 40 LYS H H 8.539 0.024 1 376 233 40 LYS HA H 3.830 0.012 1 377 233 40 LYS HB2 H 1.886 0.004 2 378 233 40 LYS HB3 H 1.825 0.005 2 379 233 40 LYS HG2 H 1.599 0.006 2 380 233 40 LYS HG3 H 1.346 0.003 2 381 233 40 LYS HD2 H 1.615 0.007 1 382 233 40 LYS HD3 H 1.615 0.007 1 383 233 40 LYS HE2 H 2.863 0.005 2 384 233 40 LYS HE3 H 2.759 0.003 2 385 233 40 LYS CA C 60.130 0.027 1 386 233 40 LYS CB C 32.595 0.017 1 387 233 40 LYS CG C 26.010 0.042 1 388 233 40 LYS CD C 29.756 0.030 1 389 233 40 LYS CE C 42.070 0.015 1 390 233 40 LYS N N 119.047 0.040 1 391 234 41 ASN H H 7.955 0.012 1 392 234 41 ASN HA H 4.424 0.005 1 393 234 41 ASN HB2 H 2.947 0.002 2 394 234 41 ASN HB3 H 2.811 0.007 2 395 234 41 ASN HD21 H 7.030 0.005 1 396 234 41 ASN HD22 H 7.582 0.015 1 397 234 41 ASN CA C 56.455 0.049 1 398 234 41 ASN CB C 38.367 0.030 1 399 234 41 ASN N N 118.531 0.048 1 400 234 41 ASN ND2 N 113.423 0.102 1 401 235 42 VAL H H 7.987 0.011 1 402 235 42 VAL HA H 3.543 0.010 1 403 235 42 VAL HB H 2.093 0.003 1 404 235 42 VAL HG1 H 0.871 0.006 2 405 235 42 VAL HG2 H 1.026 0.007 2 406 235 42 VAL CA C 67.188 0.031 1 407 235 42 VAL CB C 32.043 0.134 1 408 235 42 VAL CG1 C 21.323 0.006 2 409 235 42 VAL CG2 C 23.587 0.016 2 410 235 42 VAL N N 120.478 0.105 1 411 236 43 LEU H H 8.038 0.022 1 412 236 43 LEU HA H 3.928 0.008 1 413 236 43 LEU HB2 H 1.578 0.007 2 414 236 43 LEU HB3 H 1.686 0.003 2 415 236 43 LEU HG H 1.574 0.007 1 416 236 43 LEU HD1 H 0.891 0.006 2 417 236 43 LEU HD2 H 0.840 0.009 2 418 236 43 LEU CA C 58.407 0.058 1 419 236 43 LEU CB C 41.898 0.031 1 420 236 43 LEU CG C 27.160 0.001 1 421 236 43 LEU CD1 C 26.005 0.044 2 422 236 43 LEU CD2 C 25.071 0.029 2 423 236 43 LEU N N 119.105 0.045 1 424 237 44 ARG H H 8.126 0.007 1 425 237 44 ARG HA H 3.975 0.003 1 426 237 44 ARG HB2 H 1.934 0.009 1 427 237 44 ARG HB3 H 1.934 0.009 1 428 237 44 ARG HG2 H 1.517 0.005 2 429 237 44 ARG HG3 H 1.696 0.010 2 430 237 44 ARG HD2 H 3.154 0.010 1 431 237 44 ARG HD3 H 3.154 0.010 1 432 237 44 ARG CA C 59.629 0.033 1 433 237 44 ARG CB C 30.062 0.051 1 434 237 44 ARG CG C 27.520 0.035 1 435 237 44 ARG CD C 43.403 0.054 1 436 237 44 ARG N N 120.388 0.072 1 437 238 45 LEU H H 7.762 0.025 1 438 238 45 LEU HA H 4.052 0.007 1 439 238 45 LEU HB2 H 1.458 0.008 2 440 238 45 LEU HB3 H 1.866 0.005 2 441 238 45 LEU HG H 1.700 0.003 1 442 238 45 LEU HD1 H 0.794 0.009 2 443 238 45 LEU HD2 H 0.806 0.005 2 444 238 45 LEU CA C 57.901 0.055 1 445 238 45 LEU CB C 42.279 0.027 1 446 238 45 LEU CG C 27.226 0.001 1 447 238 45 LEU CD1 C 25.824 0.039 2 448 238 45 LEU CD2 C 23.312 0.014 2 449 238 45 LEU N N 120.157 0.140 1 450 239 46 LEU H H 8.593 0.025 1 451 239 46 LEU HA H 4.027 0.005 1 452 239 46 LEU HB2 H 1.394 0.007 2 453 239 46 LEU HB3 H 1.833 0.012 2 454 239 46 LEU HG H 1.852 0.004 1 455 239 46 LEU HD1 H 0.676 0.004 2 456 239 46 LEU HD2 H 0.867 0.011 2 457 239 46 LEU CA C 57.867 0.068 1 458 239 46 LEU CB C 42.760 0.059 1 459 239 46 LEU CG C 26.866 0.021 1 460 239 46 LEU CD1 C 27.155 0.017 2 461 239 46 LEU CD2 C 22.918 0.011 2 462 239 46 LEU N N 119.565 0.032 1 463 240 47 SER H H 8.061 0.005 1 464 240 47 SER HA H 4.134 0.005 1 465 240 47 SER HB2 H 3.946 0.004 2 466 240 47 SER HB3 H 3.875 0.000 2 467 240 47 SER CA C 60.903 0.048 1 468 240 47 SER CB C 63.287 0.067 1 469 240 47 SER N N 112.026 0.100 1 470 241 48 ALA H H 7.223 0.008 1 471 241 48 ALA HA H 4.306 0.003 1 472 241 48 ALA HB H 1.415 0.004 1 473 241 48 ALA CA C 51.990 0.023 1 474 241 48 ALA CB C 19.174 0.059 1 475 241 48 ALA N N 121.782 0.059 1 476 242 49 ALA H H 6.977 0.022 1 477 242 49 ALA HA H 4.017 0.006 1 478 242 49 ALA HB H 1.207 0.003 1 479 242 49 ALA CA C 51.916 0.031 1 480 242 49 ALA CB C 19.538 0.027 1 481 242 49 ALA N N 121.224 0.077 1 482 243 50 LYS H H 8.278 0.012 1 483 243 50 LYS HA H 3.945 0.004 1 484 243 50 LYS HB2 H 1.719 0.005 1 485 243 50 LYS HB3 H 1.719 0.005 1 486 243 50 LYS HG2 H 1.383 0.011 2 487 243 50 LYS HG3 H 1.436 0.009 2 488 243 50 LYS HD2 H 1.631 0.003 1 489 243 50 LYS HD3 H 1.631 0.003 1 490 243 50 LYS HE2 H 2.933 0.005 1 491 243 50 LYS HE3 H 2.933 0.005 1 492 243 50 LYS CA C 58.329 0.041 1 493 243 50 LYS CB C 32.187 0.013 1 494 243 50 LYS CG C 24.949 0.014 1 495 243 50 LYS CD C 29.027 0.017 1 496 243 50 LYS CE C 42.108 0.019 1 497 243 50 LYS N N 120.499 0.027 1 498 244 51 ALA H H 8.051 0.018 1 499 244 51 ALA HA H 4.693 0.006 1 500 244 51 ALA HB H 1.172 0.004 1 501 244 51 ALA CA C 49.391 0.048 1 502 244 51 ALA CB C 18.506 0.037 1 503 244 51 ALA N N 121.189 0.087 1 504 245 52 PRO HA H 4.258 0.003 1 505 245 52 PRO HB2 H 1.619 0.003 2 506 245 52 PRO HB3 H 2.147 0.003 2 507 245 52 PRO HG2 H 1.891 0.010 2 508 245 52 PRO HG3 H 1.943 0.010 2 509 245 52 PRO HD2 H 3.481 0.003 1 510 245 52 PRO HD3 H 3.481 0.003 1 511 245 52 PRO CA C 63.001 0.032 1 512 245 52 PRO CB C 32.489 0.032 1 513 245 52 PRO CG C 27.197 0.018 1 514 245 52 PRO CD C 50.491 0.010 1 515 246 53 ASP H H 8.746 0.024 1 516 246 53 ASP HA H 4.531 0.005 1 517 246 53 ASP HB2 H 2.568 0.003 2 518 246 53 ASP HB3 H 2.841 0.006 2 519 246 53 ASP CA C 53.257 0.053 1 520 246 53 ASP CB C 41.346 0.054 1 521 246 53 ASP N N 122.580 0.067 1 522 247 54 ARG H H 8.539 0.008 1 523 247 54 ARG HA H 3.806 0.005 1 524 247 54 ARG HB2 H 1.825 0.004 1 525 247 54 ARG HB3 H 1.825 0.004 1 526 247 54 ARG HG2 H 1.639 0.006 2 527 247 54 ARG HG3 H 1.726 0.008 2 528 247 54 ARG HD2 H 3.153 0.009 1 529 247 54 ARG HD3 H 3.153 0.009 1 530 247 54 ARG CA C 59.374 0.060 1 531 247 54 ARG CB C 29.848 0.080 1 532 247 54 ARG CG C 27.284 0.046 1 533 247 54 ARG CD C 43.243 0.057 1 534 247 54 ARG N N 125.433 0.086 1 535 248 55 LYS H H 8.140 0.012 1 536 248 55 LYS HA H 4.050 0.011 1 537 248 55 LYS HB2 H 1.825 0.022 2 538 248 55 LYS HB3 H 1.875 0.013 2 539 248 55 LYS HG2 H 1.402 0.008 2 540 248 55 LYS HG3 H 1.302 0.002 2 541 248 55 LYS HD2 H 1.631 0.005 1 542 248 55 LYS HD3 H 1.631 0.005 1 543 248 55 LYS HE2 H 2.918 0.012 1 544 248 55 LYS HE3 H 2.918 0.012 1 545 248 55 LYS CA C 59.213 0.083 1 546 248 55 LYS CB C 32.157 0.107 1 547 248 55 LYS CG C 24.850 0.020 1 548 248 55 LYS CD C 29.108 0.055 1 549 248 55 LYS CE C 42.154 0.000 1 550 248 55 LYS N N 120.668 0.054 1 551 249 56 ALA H H 7.651 0.005 1 552 249 56 ALA HA H 4.088 0.004 1 553 249 56 ALA HB H 1.426 0.005 1 554 249 56 ALA CA C 54.747 0.136 1 555 249 56 ALA CB C 18.415 0.073 1 556 249 56 ALA N N 122.670 0.042 1 557 250 57 VAL H H 8.300 0.018 1 558 250 57 VAL HA H 3.386 0.006 1 559 250 57 VAL HB H 1.980 0.006 1 560 250 57 VAL HG1 H 0.907 0.004 2 561 250 57 VAL HG2 H 0.801 0.005 2 562 250 57 VAL CA C 66.981 0.040 1 563 250 57 VAL CB C 32.130 0.039 1 564 250 57 VAL CG1 C 23.516 0.030 2 565 250 57 VAL CG2 C 21.110 0.029 2 566 250 57 VAL N N 118.963 0.058 1 567 251 58 SER H H 8.028 0.010 1 568 251 58 SER HA H 4.156 0.003 1 569 251 58 SER HB2 H 3.953 0.003 1 570 251 58 SER HB3 H 3.953 0.003 1 571 251 58 SER CA C 62.191 0.150 1 572 251 58 SER CB C 62.758 0.089 1 573 251 58 SER N N 114.681 0.066 1 574 252 59 GLU H H 8.168 0.012 1 575 252 59 GLU HA H 4.003 0.005 1 576 252 59 GLU HB2 H 1.914 0.000 2 577 252 59 GLU HB3 H 2.033 0.002 2 578 252 59 GLU HG2 H 2.147 0.001 2 579 252 59 GLU HG3 H 2.425 0.000 2 580 252 59 GLU CA C 59.536 0.100 1 581 252 59 GLU CB C 29.722 0.081 1 582 252 59 GLU CG C 36.848 0.012 1 583 252 59 GLU N N 121.179 0.043 1 584 253 60 ALA H H 7.879 0.008 1 585 253 60 ALA HA H 4.135 0.005 1 586 253 60 ALA HB H 1.448 0.006 1 587 253 60 ALA CA C 55.183 0.031 1 588 253 60 ALA CB C 18.141 0.086 1 589 253 60 ALA N N 122.426 0.126 1 590 254 61 GLN H H 8.739 0.006 1 591 254 61 GLN HA H 3.953 0.005 1 592 254 61 GLN HB2 H 2.253 0.009 2 593 254 61 GLN HB3 H 2.100 0.004 2 594 254 61 GLN HG2 H 2.306 0.006 2 595 254 61 GLN HG3 H 2.397 0.002 2 596 254 61 GLN HE21 H 7.155 0.004 1 597 254 61 GLN HE22 H 6.684 0.005 1 598 254 61 GLN CA C 59.041 0.024 1 599 254 61 GLN CB C 28.418 0.038 1 600 254 61 GLN CG C 34.341 0.024 1 601 254 61 GLN N N 118.776 0.021 1 602 254 61 GLN NE2 N 111.270 0.100 1 603 255 62 GLU H H 8.231 0.005 1 604 255 62 GLU HA H 4.011 0.009 1 605 255 62 GLU HB2 H 2.134 0.001 2 606 255 62 GLU HB3 H 2.057 0.002 2 607 255 62 GLU HG2 H 2.384 0.004 2 608 255 62 GLU HG3 H 2.336 0.003 2 609 255 62 GLU CA C 59.719 0.061 1 610 255 62 GLU CB C 29.356 0.046 1 611 255 62 GLU CG C 36.450 0.038 1 612 255 62 GLU N N 120.711 0.021 1 613 256 63 LYS H H 7.824 0.009 1 614 256 63 LYS HA H 4.041 0.007 1 615 256 63 LYS HB2 H 1.785 0.006 2 616 256 63 LYS HB3 H 1.914 0.006 2 617 256 63 LYS HG2 H 1.488 0.009 2 618 256 63 LYS HG3 H 1.441 0.006 2 619 256 63 LYS HD2 H 1.608 0.009 2 620 256 63 LYS HD3 H 1.643 0.005 2 621 256 63 LYS HE2 H 2.878 0.008 1 622 256 63 LYS HE3 H 2.878 0.008 1 623 256 63 LYS CA C 58.807 0.159 1 624 256 63 LYS CB C 32.074 0.036 1 625 256 63 LYS CG C 24.924 0.036 1 626 256 63 LYS CD C 28.643 0.015 1 627 256 63 LYS CE C 42.169 0.012 1 628 256 63 LYS N N 119.181 0.102 1 629 257 64 LEU H H 8.031 0.012 1 630 257 64 LEU HA H 3.940 0.006 1 631 257 64 LEU HB2 H 2.053 0.009 2 632 257 64 LEU HB3 H 1.256 0.007 2 633 257 64 LEU HG H 1.517 0.006 1 634 257 64 LEU HD1 H 0.935 0.007 2 635 257 64 LEU HD2 H 0.816 0.005 2 636 257 64 LEU CA C 58.214 0.100 1 637 257 64 LEU CB C 41.881 0.033 1 638 257 64 LEU CG C 27.252 0.046 1 639 257 64 LEU CD1 C 23.993 0.033 2 640 257 64 LEU CD2 C 27.095 0.050 2 641 257 64 LEU N N 121.144 0.078 1 642 258 65 THR H H 8.584 0.006 1 643 258 65 THR HA H 3.842 0.005 1 644 258 65 THR HB H 4.238 0.004 1 645 258 65 THR HG2 H 1.192 0.005 1 646 258 65 THR CA C 66.982 0.056 1 647 258 65 THR CB C 68.835 0.107 1 648 258 65 THR CG2 C 21.852 0.004 1 649 258 65 THR N N 116.674 0.029 1 650 259 66 GLU H H 8.139 0.020 1 651 259 66 GLU HA H 4.008 0.008 1 652 259 66 GLU HB2 H 2.104 0.007 2 653 259 66 GLU HB3 H 2.035 0.003 2 654 259 66 GLU HG2 H 2.336 0.002 2 655 259 66 GLU HG3 H 2.335 0.001 2 656 259 66 GLU CA C 59.544 0.044 1 657 259 66 GLU CB C 29.775 0.068 1 658 259 66 GLU CG C 36.466 0.033 1 659 259 66 GLU N N 121.281 0.026 1 660 260 67 SER H H 8.029 0.008 1 661 260 67 SER HA H 4.292 0.005 1 662 260 67 SER HB2 H 3.849 0.006 2 663 260 67 SER HB3 H 3.767 0.003 2 664 260 67 SER CA C 61.985 0.070 1 665 260 67 SER CB C 63.619 0.054 1 666 260 67 SER N N 115.696 0.071 1 667 261 68 ASN H H 8.779 0.010 1 668 261 68 ASN HA H 4.507 0.006 1 669 261 68 ASN HB2 H 2.665 0.004 2 670 261 68 ASN HB3 H 2.892 0.006 2 671 261 68 ASN HD21 H 6.409 0.006 1 672 261 68 ASN HD22 H 7.329 0.010 1 673 261 68 ASN CA C 56.009 0.041 1 674 261 68 ASN CB C 37.733 0.021 1 675 261 68 ASN N N 118.152 0.090 1 676 261 68 ASN ND2 N 108.544 0.041 1 677 262 69 GLN H H 8.085 0.011 1 678 262 69 GLN HA H 4.107 0.004 1 679 262 69 GLN HB2 H 2.168 0.008 2 680 262 69 GLN HB3 H 2.231 0.001 2 681 262 69 GLN HG2 H 2.508 0.005 2 682 262 69 GLN HG3 H 2.326 0.003 2 683 262 69 GLN HE21 H 7.319 0.006 1 684 262 69 GLN HE22 H 6.754 0.006 1 685 262 69 GLN CA C 59.166 0.064 1 686 262 69 GLN CB C 28.129 0.034 1 687 262 69 GLN CG C 34.072 0.019 1 688 262 69 GLN N N 121.258 0.072 1 689 262 69 GLN NE2 N 110.624 0.159 1 690 263 70 LYS H H 7.900 0.010 1 691 263 70 LYS HA H 3.941 0.006 1 692 263 70 LYS HB2 H 1.976 0.003 2 693 263 70 LYS HB3 H 1.749 0.007 2 694 263 70 LYS HG2 H 1.614 0.005 2 695 263 70 LYS HG3 H 1.346 0.008 2 696 263 70 LYS HD2 H 1.611 0.003 1 697 263 70 LYS HD3 H 1.611 0.003 1 698 263 70 LYS HE2 H 2.833 0.007 1 699 263 70 LYS HE3 H 2.833 0.007 1 700 263 70 LYS CA C 60.186 0.094 1 701 263 70 LYS CB C 32.710 0.034 1 702 263 70 LYS CG C 25.784 0.061 1 703 263 70 LYS CD C 29.434 0.028 1 704 263 70 LYS CE C 42.122 0.009 1 705 263 70 LYS N N 121.269 0.060 1 706 264 71 LEU H H 9.116 0.009 1 707 264 71 LEU HA H 3.946 0.007 1 708 264 71 LEU HB2 H 1.555 0.009 2 709 264 71 LEU HB3 H 1.826 0.005 2 710 264 71 LEU HG H 1.571 0.006 1 711 264 71 LEU HD1 H 0.557 0.006 2 712 264 71 LEU HD2 H 0.460 0.005 2 713 264 71 LEU CA C 58.380 0.057 1 714 264 71 LEU CB C 42.313 0.032 1 715 264 71 LEU CG C 26.739 0.021 1 716 264 71 LEU CD1 C 25.496 0.029 2 717 264 71 LEU CD2 C 24.981 0.007 2 718 264 71 LEU N N 120.375 0.015 1 719 265 72 GLY H H 8.004 0.013 1 720 265 72 GLY HA2 H 3.974 0.001 2 721 265 72 GLY HA3 H 3.867 0.010 2 722 265 72 GLY CA C 47.450 0.048 1 723 265 72 GLY N N 105.961 0.105 1 724 266 73 LEU H H 7.466 0.006 1 725 266 73 LEU HA H 4.171 0.003 1 726 266 73 LEU HB2 H 1.914 0.003 2 727 266 73 LEU HB3 H 1.521 0.006 2 728 266 73 LEU HG H 1.776 0.007 1 729 266 73 LEU HD1 H 0.844 0.008 2 730 266 73 LEU HD2 H 0.866 0.009 2 731 266 73 LEU CA C 57.974 0.059 1 732 266 73 LEU CB C 42.075 0.027 1 733 266 73 LEU CG C 26.973 0.023 1 734 266 73 LEU CD1 C 23.065 0.027 2 735 266 73 LEU CD2 C 25.614 0.024 2 736 266 73 LEU N N 122.101 0.007 1 737 267 74 LEU H H 8.287 0.018 1 738 267 74 LEU HA H 4.100 0.009 1 739 267 74 LEU HB2 H 1.372 0.008 2 740 267 74 LEU HB3 H 2.234 0.006 2 741 267 74 LEU HG H 1.834 0.012 1 742 267 74 LEU HD1 H 0.797 0.009 2 743 267 74 LEU HD2 H 0.945 0.004 2 744 267 74 LEU CA C 58.084 0.069 1 745 267 74 LEU CB C 43.719 0.053 1 746 267 74 LEU CG C 27.317 0.004 1 747 267 74 LEU CD1 C 26.023 0.033 2 748 267 74 LEU CD2 C 23.635 0.031 2 749 267 74 LEU N N 121.789 0.035 1 750 268 75 ARG H H 8.851 0.011 1 751 268 75 ARG HA H 3.676 0.008 1 752 268 75 ARG HB2 H 2.039 0.008 1 753 268 75 ARG HB3 H 2.039 0.008 1 754 268 75 ARG HG2 H 1.590 0.002 2 755 268 75 ARG HG3 H 1.506 0.005 2 756 268 75 ARG HD2 H 3.240 0.007 2 757 268 75 ARG HD3 H 3.206 0.007 2 758 268 75 ARG HE H 7.136 0.002 1 759 268 75 ARG CA C 60.279 0.067 1 760 268 75 ARG CB C 30.140 0.045 1 761 268 75 ARG CG C 28.284 0.045 1 762 268 75 ARG CD C 43.401 0.013 1 763 268 75 ARG N N 119.496 0.054 1 764 269 76 GLU H H 7.807 0.008 1 765 269 76 GLU HA H 3.996 0.005 1 766 269 76 GLU HB2 H 2.046 0.010 2 767 269 76 GLU HB3 H 2.100 0.011 2 768 269 76 GLU HG2 H 2.415 0.010 2 769 269 76 GLU HG3 H 2.180 0.001 2 770 269 76 GLU CA C 59.536 0.078 1 771 269 76 GLU CB C 29.613 0.050 1 772 269 76 GLU CG C 36.562 0.014 1 773 269 76 GLU N N 117.712 0.034 1 774 270 77 ALA H H 7.804 0.009 1 775 270 77 ALA HA H 4.040 0.005 1 776 270 77 ALA HB H 1.532 0.002 1 777 270 77 ALA CA C 55.258 0.029 1 778 270 77 ALA CB C 18.828 0.043 1 779 270 77 ALA N N 121.579 0.029 1 780 271 78 LEU H H 8.491 0.007 1 781 271 78 LEU HA H 3.775 0.002 1 782 271 78 LEU HB2 H 1.843 0.006 2 783 271 78 LEU HB3 H 1.286 0.007 2 784 271 78 LEU HG H 1.519 0.006 1 785 271 78 LEU HD1 H 0.524 0.008 2 786 271 78 LEU HD2 H 0.745 0.012 2 787 271 78 LEU CA C 58.515 0.037 1 788 271 78 LEU CB C 42.418 0.048 1 789 271 78 LEU CG C 27.914 0.017 1 790 271 78 LEU CD1 C 24.794 0.020 2 791 271 78 LEU CD2 C 25.782 0.042 2 792 271 78 LEU N N 119.408 0.036 1 793 272 79 GLU H H 8.554 0.005 1 794 272 79 GLU HA H 3.703 0.005 1 795 272 79 GLU HB2 H 2.083 0.006 2 796 272 79 GLU HB3 H 1.921 0.005 2 797 272 79 GLU HG2 H 2.365 0.005 2 798 272 79 GLU HG3 H 2.054 0.006 2 799 272 79 GLU CA C 60.201 0.051 1 800 272 79 GLU CB C 29.379 0.056 1 801 272 79 GLU CG C 37.322 0.076 1 802 272 79 GLU N N 118.294 0.031 1 803 273 80 ARG H H 7.917 0.004 1 804 273 80 ARG HA H 3.989 0.012 1 805 273 80 ARG HB2 H 1.819 0.005 2 806 273 80 ARG HB3 H 1.935 0.003 2 807 273 80 ARG HG2 H 1.531 0.005 2 808 273 80 ARG HG3 H 1.733 0.009 2 809 273 80 ARG HD2 H 3.139 0.006 1 810 273 80 ARG HD3 H 3.139 0.006 1 811 273 80 ARG CA C 59.440 0.043 1 812 273 80 ARG CB C 29.949 0.052 1 813 273 80 ARG CG C 27.711 0.015 1 814 273 80 ARG CD C 43.456 0.059 1 815 273 80 ARG N N 119.121 0.032 1 816 274 81 ARG H H 7.860 0.017 1 817 274 81 ARG HA H 4.101 0.008 1 818 274 81 ARG HB2 H 1.637 0.006 2 819 274 81 ARG HB3 H 1.869 0.000 2 820 274 81 ARG HG2 H 1.438 0.001 2 821 274 81 ARG HG3 H 1.879 0.002 2 822 274 81 ARG HD2 H 3.031 0.001 2 823 274 81 ARG HD3 H 3.122 0.004 2 824 274 81 ARG CA C 57.750 0.103 1 825 274 81 ARG CB C 30.438 0.089 1 826 274 81 ARG CG C 26.578 0.027 1 827 274 81 ARG CD C 42.979 0.034 1 828 274 81 ARG N N 117.518 0.049 1 829 275 82 LEU H H 8.483 0.008 1 830 275 82 LEU HA H 3.778 0.007 1 831 275 82 LEU HB2 H 1.511 0.003 2 832 275 82 LEU HB3 H 1.664 0.011 2 833 275 82 LEU HG H 1.626 0.009 1 834 275 82 LEU HD1 H 0.752 0.002 1 835 275 82 LEU HD2 H 0.753 0.001 1 836 275 82 LEU CA C 58.009 0.072 1 837 275 82 LEU CB C 41.568 0.047 1 838 275 82 LEU CG C 27.140 0.033 1 839 275 82 LEU CD1 C 24.944 0.067 1 840 275 82 LEU CD2 C 24.944 0.067 1 841 275 82 LEU N N 119.003 0.038 1 842 276 83 GLY H H 7.523 0.009 1 843 276 83 GLY HA2 H 3.975 0.006 2 844 276 83 GLY HA3 H 3.787 0.009 2 845 276 83 GLY CA C 45.985 0.026 1 846 276 83 GLY N N 103.929 0.056 1 847 277 84 GLU H H 7.467 0.007 1 848 277 84 GLU HA H 4.177 0.004 1 849 277 84 GLU HB2 H 2.065 0.001 2 850 277 84 GLU HB3 H 2.181 0.003 2 851 277 84 GLU HG2 H 2.379 0.008 2 852 277 84 GLU HG3 H 2.137 0.001 2 853 277 84 GLU CA C 56.450 0.035 1 854 277 84 GLU CB C 30.552 0.032 1 855 277 84 GLU CG C 36.900 0.027 1 856 277 84 GLU N N 118.076 0.035 1 857 278 85 LEU H H 7.158 0.009 1 858 278 85 LEU HA H 4.479 0.002 1 859 278 85 LEU HB2 H 1.714 0.005 2 860 278 85 LEU HB3 H 1.116 0.004 2 861 278 85 LEU HG H 1.593 0.005 1 862 278 85 LEU HD1 H 0.379 0.008 2 863 278 85 LEU HD2 H 0.325 0.009 2 864 278 85 LEU CA C 52.401 0.023 1 865 278 85 LEU CB C 41.843 0.029 1 866 278 85 LEU CG C 25.860 0.047 1 867 278 85 LEU CD1 C 25.247 0.014 2 868 278 85 LEU CD2 C 22.270 0.028 2 869 278 85 LEU N N 118.967 0.084 1 870 279 86 PRO HA H 4.447 0.007 1 871 279 86 PRO HB2 H 2.443 0.002 2 872 279 86 PRO HB3 H 2.007 0.006 2 873 279 86 PRO HG2 H 2.208 0.013 2 874 279 86 PRO HG3 H 2.158 0.008 2 875 279 86 PRO HD2 H 3.461 0.006 2 876 279 86 PRO HD3 H 3.904 0.004 2 877 279 86 PRO CA C 62.835 0.040 1 878 279 86 PRO CB C 32.491 0.016 1 879 279 86 PRO CG C 27.894 0.034 1 880 279 86 PRO CD C 50.546 0.019 1 881 280 87 ALA H H 8.759 0.005 1 882 280 87 ALA HA H 4.015 0.003 1 883 280 87 ALA HB H 1.364 0.002 1 884 280 87 ALA CA C 54.723 0.040 1 885 280 87 ALA CB C 18.557 0.068 1 886 280 87 ALA N N 125.089 0.026 1 887 281 88 ASP H H 8.302 0.015 1 888 281 88 ASP HA H 4.477 0.003 1 889 281 88 ASP HB2 H 2.751 0.003 2 890 281 88 ASP HB3 H 2.590 0.008 2 891 281 88 ASP CA C 53.168 0.049 1 892 281 88 ASP CB C 39.861 0.028 1 893 281 88 ASP N N 113.373 0.074 1 894 282 89 HIS H H 7.690 0.013 1 895 282 89 HIS HA H 4.476 0.005 1 896 282 89 HIS HB2 H 2.910 0.005 2 897 282 89 HIS HB3 H 3.135 0.005 2 898 282 89 HIS HD2 H 7.073 0.005 1 899 282 89 HIS HE1 H 7.621 0.001 1 900 282 89 HIS CA C 56.671 0.055 1 901 282 89 HIS CB C 32.881 0.039 1 902 282 89 HIS CD2 C 118.292 0.020 1 903 282 89 HIS CE1 C 138.926 0.063 1 904 282 89 HIS N N 122.957 0.035 1 905 283 90 PRO HA H 4.222 0.006 1 906 283 90 PRO HB2 H 2.285 0.002 2 907 283 90 PRO HB3 H 1.876 0.007 2 908 283 90 PRO HG2 H 1.807 0.000 2 909 283 90 PRO HG3 H 1.862 0.005 2 910 283 90 PRO HD2 H 3.644 0.005 2 911 283 90 PRO HD3 H 2.623 0.004 2 912 283 90 PRO CA C 65.523 0.047 1 913 283 90 PRO CB C 32.404 0.039 1 914 283 90 PRO CG C 27.501 0.022 1 915 283 90 PRO CD C 50.904 0.011 1 916 284 91 LYS H H 10.079 0.006 1 917 284 91 LYS HA H 4.245 0.004 1 918 284 91 LYS HB2 H 1.803 0.003 2 919 284 91 LYS HB3 H 1.970 0.003 2 920 284 91 LYS HG2 H 1.483 0.004 2 921 284 91 LYS HG3 H 1.606 0.007 2 922 284 91 LYS HD2 H 1.570 0.009 2 923 284 91 LYS HD3 H 1.704 0.001 2 924 284 91 LYS HE2 H 2.942 0.004 2 925 284 91 LYS HE3 H 2.942 0.004 2 926 284 91 LYS CA C 57.900 0.024 1 927 284 91 LYS CB C 32.280 0.025 1 928 284 91 LYS CG C 25.537 0.032 1 929 284 91 LYS CD C 28.909 0.012 1 930 284 91 LYS CE C 41.710 0.057 1 931 284 91 LYS N N 119.785 0.056 1 932 285 92 GLY H H 8.216 0.005 1 933 285 92 GLY HA2 H 4.011 0.007 2 934 285 92 GLY HA3 H 3.552 0.004 2 935 285 92 GLY CA C 47.536 0.026 1 936 285 92 GLY N N 107.192 0.060 1 937 286 93 ARG H H 7.835 0.010 1 938 286 93 ARG HA H 3.967 0.006 1 939 286 93 ARG HB2 H 1.811 0.003 1 940 286 93 ARG HB3 H 1.811 0.003 1 941 286 93 ARG HG2 H 1.523 0.003 2 942 286 93 ARG HG3 H 1.634 0.002 2 943 286 93 ARG HD2 H 3.133 0.005 1 944 286 93 ARG HD3 H 3.133 0.005 1 945 286 93 ARG CA C 59.431 0.033 1 946 286 93 ARG CB C 29.972 0.023 1 947 286 93 ARG CG C 27.236 0.048 1 948 286 93 ARG CD C 43.483 0.002 1 949 286 93 ARG N N 120.366 0.066 1 950 287 94 LEU H H 7.390 0.013 1 951 287 94 LEU HA H 4.047 0.005 1 952 287 94 LEU HB2 H 1.691 0.000 2 953 287 94 LEU HB3 H 1.575 0.007 2 954 287 94 LEU HG H 1.617 0.009 1 955 287 94 LEU HD1 H 0.809 0.004 2 956 287 94 LEU HD2 H 0.863 0.006 2 957 287 94 LEU CA C 57.671 0.053 1 958 287 94 LEU CB C 42.048 0.049 1 959 287 94 LEU CG C 27.108 0.000 1 960 287 94 LEU CD1 C 23.928 0.055 2 961 287 94 LEU CD2 C 24.888 0.011 2 962 287 94 LEU N N 118.625 0.057 1 963 288 95 LEU H H 8.057 0.005 1 964 288 95 LEU HA H 4.050 0.004 1 965 288 95 LEU HB2 H 1.499 0.004 2 966 288 95 LEU HB3 H 1.720 0.007 2 967 288 95 LEU HG H 1.628 0.001 1 968 288 95 LEU HD1 H 0.754 0.005 1 969 288 95 LEU HD2 H 0.754 0.005 1 970 288 95 LEU CA C 57.286 0.092 1 971 288 95 LEU CB C 41.824 0.049 1 972 288 95 LEU CG C 27.495 0.040 1 973 288 95 LEU CD2 C 24.805 0.061 1 974 288 95 LEU N N 119.585 0.070 1 975 289 96 ARG H H 8.167 0.008 1 976 289 96 ARG HA H 3.772 0.005 1 977 289 96 ARG HB2 H 1.847 0.000 1 978 289 96 ARG HB3 H 1.847 0.000 1 979 289 96 ARG HG2 H 1.511 0.005 2 980 289 96 ARG HG3 H 1.779 0.006 2 981 289 96 ARG HD2 H 3.159 0.001 2 982 289 96 ARG HD3 H 3.055 0.004 2 983 289 96 ARG CA C 60.236 0.033 1 984 289 96 ARG CB C 30.233 0.190 1 985 289 96 ARG CG C 29.078 0.021 1 986 289 96 ARG CD C 43.313 0.009 1 987 289 96 ARG N N 118.175 0.087 1 988 290 97 GLU H H 7.802 0.018 1 989 290 97 GLU HA H 3.991 0.009 1 990 290 97 GLU HB2 H 2.105 0.009 2 991 290 97 GLU HB3 H 2.037 0.010 2 992 290 97 GLU HG2 H 2.395 0.005 2 993 290 97 GLU HG3 H 2.180 0.001 2 994 290 97 GLU CA C 59.304 0.082 1 995 290 97 GLU CB C 29.632 0.059 1 996 290 97 GLU CG C 36.576 0.028 1 997 290 97 GLU N N 118.881 0.088 1 998 291 98 GLU H H 8.041 0.009 1 999 291 98 GLU HA H 3.988 0.005 1 1000 291 98 GLU HB2 H 1.962 0.004 2 1001 291 98 GLU HB3 H 2.097 0.018 2 1002 291 98 GLU HG2 H 2.342 0.000 2 1003 291 98 GLU HG3 H 2.053 0.008 2 1004 291 98 GLU CA C 59.459 0.034 1 1005 291 98 GLU CB C 29.895 0.042 1 1006 291 98 GLU CG C 36.607 0.072 1 1007 291 98 GLU N N 121.164 0.060 1 1008 292 99 LEU H H 8.273 0.006 1 1009 292 99 LEU HA H 3.878 0.008 1 1010 292 99 LEU HB2 H 1.341 0.004 2 1011 292 99 LEU HB3 H 1.643 0.007 2 1012 292 99 LEU HG H 1.523 0.003 1 1013 292 99 LEU HD1 H 0.361 0.004 2 1014 292 99 LEU HD2 H 0.559 0.007 2 1015 292 99 LEU CA C 57.276 0.046 1 1016 292 99 LEU CB C 41.577 0.041 1 1017 292 99 LEU CG C 27.016 0.013 1 1018 292 99 LEU CD1 C 22.848 0.010 2 1019 292 99 LEU CD2 C 25.399 0.042 2 1020 292 99 LEU N N 118.811 0.088 1 1021 293 100 ALA H H 7.670 0.010 1 1022 293 100 ALA HA H 4.118 0.007 1 1023 293 100 ALA HB H 1.396 0.003 1 1024 293 100 ALA CA C 54.069 0.038 1 1025 293 100 ALA CB C 18.432 0.063 1 1026 293 100 ALA N N 121.236 0.077 1 1027 294 101 ALA H H 7.639 0.009 1 1028 294 101 ALA HA H 4.173 0.004 1 1029 294 101 ALA HB H 1.395 0.011 1 1030 294 101 ALA CA C 53.391 0.032 1 1031 294 101 ALA CB C 18.569 0.079 1 1032 294 101 ALA N N 120.180 0.052 1 1033 295 102 ALA H H 7.597 0.020 1 1034 295 102 ALA HA H 4.322 0.006 1 1035 295 102 ALA HB H 1.338 0.009 1 1036 295 102 ALA CA C 52.355 0.022 1 1037 295 102 ALA CB C 18.981 0.029 1 1038 295 102 ALA N N 120.790 0.056 1 1039 296 103 SER H H 7.907 0.009 1 1040 296 103 SER HA H 4.474 0.003 1 1041 296 103 SER HB2 H 3.888 0.002 1 1042 296 103 SER HB3 H 3.888 0.002 1 1043 296 103 SER CA C 58.534 0.086 1 1044 296 103 SER CB C 64.123 0.041 1 1045 296 103 SER N N 114.816 0.026 1 1046 297 104 SER H H 7.885 0.005 1 1047 297 104 SER HA H 4.243 0.007 1 1048 297 104 SER HB2 H 3.804 0.003 1 1049 297 104 SER HB3 H 3.804 0.003 1 1050 297 104 SER CA C 60.144 0.037 1 1051 297 104 SER CB C 64.943 0.097 1 1052 297 104 SER N N 122.855 0.009 1 stop_ save_