data_27243 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RPT1 region of INI1/SNF5/SMARCB1_HUMAN - SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily B member 1 ; _BMRB_accession_number 27243 _BMRB_flat_file_name bmr27243.str _Entry_type original _Submission_date 2017-09-01 _Accession_date 2017-09-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; RPT1 region of INI1/SNF5/SMARCB1_HUMAN - SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily B member 1. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Girvin Mark E. . 2 Cahill Sean M. . 3 Harris RIchard . . 4 Cowburn David . . 5 Spira Menachem . . 6 Wu Xuhong . . 7 Prakash Rajesh . . 8 Brenowitz Michael . . 9 Almo Steven C. . 10 Kalpana Ganjam V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 515 "13C chemical shifts" 387 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-10-03 original BMRB . stop_ _Original_release_date 2017-09-01 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; RPT1 region of INI1/SNF5/SMARCB1_HUMAN - SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily B member 1 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Girvin Mark E. . 2 Cahill Sean M. . 3 Harris RIchard . . 4 Cowburn David . . 5 Spira Menachem . . 6 Wu Xuhong . . 7 Prakash Rajesh . . 8 Brenowitz Michael . . 9 Almo Steven C. . 10 Kalpana Ganjam V. . stop_ _Journal_abbreviation 'Not known' _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 . _Details . loop_ _Keyword 'BRMB only' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Rpt1/ini1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Rpt1/ini1 $Rpt1-ini1 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_Rpt1-ini1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rpt1-ini1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; PEVLVPIRLDMEIDGQKLRD AFTWNMNEKLMTPEMFSEIL CDDLDLNPLTFVPAIASAIR QQIESYPTDSILEDQSDQRV IIK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 183 PRO 2 184 GLU 3 185 VAL 4 186 LEU 5 187 VAL 6 188 PRO 7 189 ILE 8 190 ARG 9 191 LEU 10 192 ASP 11 193 MET 12 194 GLU 13 195 ILE 14 196 ASP 15 197 GLY 16 198 GLN 17 199 LYS 18 200 LEU 19 201 ARG 20 202 ASP 21 203 ALA 22 204 PHE 23 205 THR 24 206 TRP 25 207 ASN 26 208 MET 27 209 ASN 28 210 GLU 29 211 LYS 30 212 LEU 31 213 MET 32 214 THR 33 215 PRO 34 216 GLU 35 217 MET 36 218 PHE 37 219 SER 38 220 GLU 39 221 ILE 40 222 LEU 41 223 CYS 42 224 ASP 43 225 ASP 44 226 LEU 45 227 ASP 46 228 LEU 47 229 ASN 48 230 PRO 49 231 LEU 50 232 THR 51 233 PHE 52 234 VAL 53 235 PRO 54 236 ALA 55 237 ILE 56 238 ALA 57 239 SER 58 240 ALA 59 241 ILE 60 242 ARG 61 243 GLN 62 244 GLN 63 245 ILE 64 246 GLU 65 247 SER 66 248 TYR 67 249 PRO 68 250 THR 69 251 ASP 70 252 SER 71 253 ILE 72 254 LEU 73 255 GLU 74 256 ASP 75 257 GLN 76 258 SER 77 259 ASP 78 260 GLN 79 261 ARG 80 262 VAL 81 263 ILE 82 264 ILE 83 265 LYS 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 Uniprot Q12824 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Rpt1-ini1 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 $Rpt1-ini1 'recombinant technology' . Escherichia coli . sumo 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Rpt1-ini1 250 uM 100 400 '[U-95% 13C; U-95% 15N]' 'sodium phosphate' 10 mM . . 'natural abundance' 'sodium chloride' 150 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' TCEP 5 mM . . 'natural abundance' TSP 0.01 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'data analysis' stop_ _Details 'Using CCPN' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.16 . M pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 protons ppm 0 internal indirect . . . 0.25144953 TSP H 1 protons ppm 0 internal direct . . . 1.0 TSP N 15 protons ppm 0 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $ARIA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HNCO' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HNHA' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Rpt1/ini1 _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 1 183 1 PRO HA H 4.509 0.002 1 2 183 1 PRO HB2 H 2.330 0.004 2 3 183 1 PRO HB3 H 1.907 0.008 2 4 183 1 PRO HG2 H 2.029 0.001 1 5 183 1 PRO HG3 H 2.029 0.001 1 6 183 1 PRO HD2 H 3.676 0.000 2 7 183 1 PRO HD3 H 3.776 0.003 2 8 183 1 PRO C C 176.313 0.011 1 9 183 1 PRO CA C 63.327 0.032 1 10 183 1 PRO CB C 32.108 0.022 1 11 183 1 PRO CG C 27.455 0.022 1 12 183 1 PRO CD C 50.671 0.023 1 13 184 2 GLU H H 8.538 0.002 1 14 184 2 GLU HA H 4.276 0.003 1 15 184 2 GLU HB2 H 1.935 0.013 2 16 184 2 GLU HB3 H 1.881 0.003 2 17 184 2 GLU HG2 H 2.174 0.006 2 18 184 2 GLU HG3 H 2.263 0.004 2 19 184 2 GLU C C 175.835 0.026 1 20 184 2 GLU CA C 56.562 0.074 1 21 184 2 GLU CB C 30.410 0.028 1 22 184 2 GLU CG C 36.487 0.046 1 23 184 2 GLU N N 121.793 0.028 1 24 185 3 VAL H H 8.089 0.003 1 25 185 3 VAL HA H 4.116 0.003 1 26 185 3 VAL HB H 1.943 0.006 1 27 185 3 VAL HG1 H 0.908 0.005 2 28 185 3 VAL HG2 H 0.937 0.006 2 29 185 3 VAL C C 173.785 0.003 1 30 185 3 VAL CA C 62.516 0.015 1 31 185 3 VAL CB C 33.282 0.015 1 32 185 3 VAL CG1 C 21.468 0.075 2 33 185 3 VAL CG2 C 20.698 0.029 2 34 185 3 VAL N N 124.702 0.030 1 35 186 4 LEU H H 8.260 0.006 1 36 186 4 LEU HA H 4.956 0.007 1 37 186 4 LEU HB2 H 1.053 0.005 2 38 186 4 LEU HB3 H 1.781 0.003 2 39 186 4 LEU HG H 1.535 0.003 1 40 186 4 LEU HD1 H 0.693 0.003 2 41 186 4 LEU HD2 H 0.857 0.006 2 42 186 4 LEU C C 176.581 0.012 1 43 186 4 LEU CA C 53.353 0.035 1 44 186 4 LEU CB C 42.397 0.019 1 45 186 4 LEU CG C 26.901 0.021 1 46 186 4 LEU CD1 C 22.753 0.017 2 47 186 4 LEU CD2 C 25.181 0.056 2 48 186 4 LEU N N 126.082 0.020 1 49 187 5 VAL H H 9.177 0.005 1 50 187 5 VAL HA H 4.243 0.002 1 51 187 5 VAL HB H 1.994 0.004 1 52 187 5 VAL HG1 H 0.778 0.002 2 53 187 5 VAL HG2 H 0.650 0.002 2 54 187 5 VAL C C 173.833 0.000 1 55 187 5 VAL CA C 58.819 0.018 1 56 187 5 VAL CB C 34.446 0.026 1 57 187 5 VAL CG1 C 20.742 0.025 2 58 187 5 VAL CG2 C 20.620 0.017 2 59 187 5 VAL N N 124.063 0.029 1 60 188 6 PRO HA H 4.512 0.006 1 61 188 6 PRO HB2 H 1.861 0.003 2 62 188 6 PRO HB3 H 2.174 0.002 2 63 188 6 PRO HG2 H 1.990 0.008 2 64 188 6 PRO HG3 H 2.221 0.004 2 65 188 6 PRO HD2 H 3.541 0.002 2 66 188 6 PRO HD3 H 3.819 0.003 2 67 188 6 PRO C C 175.238 0.047 1 68 188 6 PRO CA C 62.864 0.021 1 69 188 6 PRO CB C 31.821 0.032 1 70 188 6 PRO CG C 27.420 0.021 1 71 188 6 PRO CD C 50.949 0.041 1 72 189 7 ILE H H 8.733 0.002 1 73 189 7 ILE HA H 4.307 0.003 1 74 189 7 ILE HB H 1.005 0.006 1 75 189 7 ILE HG12 H 1.006 0.006 2 76 189 7 ILE HG13 H 1.529 0.004 2 77 189 7 ILE HG2 H 0.395 0.002 1 78 189 7 ILE HD1 H 0.538 0.004 1 79 189 7 ILE C C 175.609 0.007 1 80 189 7 ILE CA C 57.571 0.030 1 81 189 7 ILE CB C 37.072 0.034 1 82 189 7 ILE CG1 C 26.899 0.021 1 83 189 7 ILE CG2 C 17.910 0.011 1 84 189 7 ILE CD1 C 10.705 0.013 1 85 189 7 ILE N N 124.221 0.020 1 86 190 8 ARG H H 9.026 0.003 1 87 190 8 ARG HA H 4.794 0.003 1 88 190 8 ARG HB2 H 1.791 0.007 2 89 190 8 ARG HB3 H 1.693 0.003 2 90 190 8 ARG HG2 H 1.580 0.002 2 91 190 8 ARG HG3 H 1.502 0.007 2 92 190 8 ARG HD2 H 3.198 0.003 1 93 190 8 ARG HD3 H 3.197 0.003 1 94 190 8 ARG C C 175.617 0.000 1 95 190 8 ARG CA C 55.002 0.017 1 96 190 8 ARG CB C 32.243 0.022 1 97 190 8 ARG CG C 27.645 0.038 1 98 190 8 ARG CD C 43.369 0.023 1 99 190 8 ARG N N 126.400 0.040 1 100 191 9 LEU H H 8.917 0.003 1 101 191 9 LEU HA H 4.800 0.006 1 102 191 9 LEU HB2 H 1.776 0.004 2 103 191 9 LEU HB3 H 1.273 0.005 2 104 191 9 LEU HG H 1.590 0.003 1 105 191 9 LEU HD1 H 0.848 0.003 2 106 191 9 LEU HD2 H 1.059 0.005 2 107 191 9 LEU C C 175.831 0.041 1 108 191 9 LEU CA C 53.124 0.022 1 109 191 9 LEU CB C 44.174 0.022 1 110 191 9 LEU CG C 26.843 0.023 1 111 191 9 LEU CD1 C 23.590 0.072 2 112 191 9 LEU CD2 C 27.581 0.036 2 113 191 9 LEU N N 124.557 0.026 1 114 192 10 ASP H H 8.855 0.002 1 115 192 10 ASP HA H 5.213 0.002 1 116 192 10 ASP HB2 H 2.814 0.003 2 117 192 10 ASP HB3 H 2.531 0.003 2 118 192 10 ASP C C 174.390 0.005 1 119 192 10 ASP CA C 54.180 0.022 1 120 192 10 ASP CB C 40.896 0.031 1 121 192 10 ASP N N 123.972 0.023 1 122 193 11 MET H H 9.036 0.003 1 123 193 11 MET HA H 4.954 0.002 1 124 193 11 MET HB2 H 2.262 0.003 2 125 193 11 MET HB3 H 2.009 0.002 2 126 193 11 MET HG2 H 2.607 0.004 2 127 193 11 MET HG3 H 2.462 0.004 2 128 193 11 MET HE H 2.009 0.003 1 129 193 11 MET C C 174.310 0.012 1 130 193 11 MET CA C 54.872 0.023 1 131 193 11 MET CB C 37.556 0.021 1 132 193 11 MET CG C 31.481 0.017 1 133 193 11 MET CE C 17.445 0.014 1 134 193 11 MET N N 120.764 0.019 1 135 194 12 GLU H H 8.581 0.002 1 136 194 12 GLU HA H 5.278 0.003 1 137 194 12 GLU HB2 H 1.873 0.003 2 138 194 12 GLU HB3 H 1.916 0.006 2 139 194 12 GLU HG2 H 1.922 0.004 1 140 194 12 GLU HG3 H 1.920 0.005 1 141 194 12 GLU C C 174.827 0.006 1 142 194 12 GLU CA C 55.778 0.024 1 143 194 12 GLU CB C 32.110 0.039 1 144 194 12 GLU CG C 36.104 0.028 1 145 194 12 GLU N N 123.155 0.011 1 146 195 13 ILE H H 8.588 0.003 1 147 195 13 ILE HA H 4.191 0.003 1 148 195 13 ILE HB H 1.322 0.007 1 149 195 13 ILE HG12 H 0.742 0.005 2 150 195 13 ILE HG13 H 0.945 0.007 2 151 195 13 ILE HG2 H 0.600 0.003 1 152 195 13 ILE HD1 H -0.020 0.003 1 153 195 13 ILE C C 176.152 0.007 1 154 195 13 ILE CA C 61.105 0.014 1 155 195 13 ILE CB C 40.063 0.036 1 156 195 13 ILE CG1 C 26.612 0.059 1 157 195 13 ILE CG2 C 16.922 0.016 1 158 195 13 ILE CD1 C 12.397 0.013 1 159 195 13 ILE N N 125.122 0.015 1 160 196 14 ASP H H 9.449 0.003 1 161 196 14 ASP HA H 4.335 0.004 1 162 196 14 ASP HB2 H 3.040 0.004 2 163 196 14 ASP HB3 H 2.657 0.003 2 164 196 14 ASP C C 175.861 0.051 1 165 196 14 ASP CA C 55.437 0.034 1 166 196 14 ASP CB C 39.898 0.025 1 167 196 14 ASP N N 129.429 0.020 1 168 197 15 GLY H H 8.760 0.002 1 169 197 15 GLY HA2 H 3.723 0.004 2 170 197 15 GLY HA3 H 4.199 0.008 2 171 197 15 GLY C C 173.956 0.004 1 172 197 15 GLY CA C 45.544 0.014 1 173 197 15 GLY N N 103.770 0.014 1 174 198 16 GLN H H 8.075 0.003 1 175 198 16 GLN HA H 4.677 0.002 1 176 198 16 GLN HB2 H 2.390 0.005 2 177 198 16 GLN HB3 H 2.198 0.003 2 178 198 16 GLN HG2 H 2.398 0.007 2 179 198 16 GLN HG3 H 2.363 0.007 2 180 198 16 GLN HE21 H 7.681 0.004 1 181 198 16 GLN HE22 H 7.040 0.005 1 182 198 16 GLN C C 174.345 0.007 1 183 198 16 GLN CA C 54.787 0.027 1 184 198 16 GLN CB C 30.798 0.039 1 185 198 16 GLN CG C 34.412 0.045 1 186 198 16 GLN N N 120.816 0.042 1 187 198 16 GLN NE2 N 113.877 0.010 1 188 199 17 LYS H H 8.629 0.005 1 189 199 17 LYS HA H 4.998 0.003 1 190 199 17 LYS HB2 H 1.760 0.007 2 191 199 17 LYS HB3 H 1.792 0.006 2 192 199 17 LYS HG2 H 1.423 0.004 2 193 199 17 LYS HG3 H 1.337 0.005 2 194 199 17 LYS HD2 H 1.667 0.005 1 195 199 17 LYS HD3 H 1.669 0.002 1 196 199 17 LYS HE2 H 2.958 0.003 1 197 199 17 LYS HE3 H 2.958 0.003 1 198 199 17 LYS C C 175.266 0.009 1 199 199 17 LYS CA C 55.818 0.020 1 200 199 17 LYS CB C 35.019 0.040 1 201 199 17 LYS CG C 25.361 0.014 1 202 199 17 LYS CD C 29.331 0.001 1 203 199 17 LYS CE C 42.058 0.009 1 204 199 17 LYS N N 124.327 0.018 1 205 200 18 LEU H H 8.758 0.004 1 206 200 18 LEU HA H 4.550 0.004 1 207 200 18 LEU HB2 H 1.774 0.002 2 208 200 18 LEU HB3 H 1.287 0.004 2 209 200 18 LEU HG H 1.399 0.007 1 210 200 18 LEU HD1 H 0.855 0.006 2 211 200 18 LEU HD2 H 0.878 0.007 2 212 200 18 LEU C C 173.879 0.024 1 213 200 18 LEU CA C 54.749 0.019 1 214 200 18 LEU CB C 45.130 0.026 1 215 200 18 LEU CG C 27.978 0.024 1 216 200 18 LEU CD1 C 23.949 0.044 2 217 200 18 LEU CD2 C 27.070 0.064 2 218 200 18 LEU N N 124.672 0.039 1 219 201 19 ARG H H 8.686 0.002 1 220 201 19 ARG HA H 5.298 0.003 1 221 201 19 ARG HB2 H 1.830 0.005 2 222 201 19 ARG HB3 H 1.758 0.006 2 223 201 19 ARG HG2 H 1.638 0.007 2 224 201 19 ARG HG3 H 1.666 0.008 2 225 201 19 ARG HD2 H 3.206 0.001 1 226 201 19 ARG HD3 H 3.206 0.001 1 227 201 19 ARG C C 174.583 0.010 1 228 201 19 ARG CA C 54.802 0.026 1 229 201 19 ARG CB C 32.142 0.023 1 230 201 19 ARG CG C 27.602 0.044 1 231 201 19 ARG CD C 43.747 0.080 1 232 201 19 ARG N N 128.067 0.016 1 233 202 20 ASP H H 8.754 0.004 1 234 202 20 ASP HA H 4.904 0.003 1 235 202 20 ASP HB2 H 2.640 0.005 2 236 202 20 ASP HB3 H 2.448 0.002 2 237 202 20 ASP C C 173.752 0.007 1 238 202 20 ASP CA C 53.522 0.029 1 239 202 20 ASP CB C 44.929 0.026 1 240 202 20 ASP N N 123.358 0.023 1 241 203 21 ALA H H 9.159 0.003 1 242 203 21 ALA HA H 5.204 0.004 1 243 203 21 ALA HB H 1.405 0.002 1 244 203 21 ALA C C 175.447 0.005 1 245 203 21 ALA CA C 51.705 0.023 1 246 203 21 ALA CB C 21.718 0.027 1 247 203 21 ALA N N 124.038 0.023 1 248 204 22 PHE H H 8.435 0.003 1 249 204 22 PHE HA H 5.035 0.004 1 250 204 22 PHE HB2 H 3.201 0.002 2 251 204 22 PHE HB3 H 3.546 0.002 2 252 204 22 PHE HD1 H 7.055 0.007 3 253 204 22 PHE HD2 H 7.055 0.007 3 254 204 22 PHE HE1 H 7.038 0.012 3 255 204 22 PHE HE2 H 7.038 0.012 3 256 204 22 PHE HZ H 6.961 0.001 1 257 204 22 PHE C C 173.723 0.006 1 258 204 22 PHE CA C 56.157 0.011 1 259 204 22 PHE CB C 39.754 0.024 1 260 204 22 PHE CD1 C 132.798 0.048 3 261 204 22 PHE CD2 C 132.798 0.048 3 262 204 22 PHE CE1 C 130.487 0.099 3 263 204 22 PHE CE2 C 130.487 0.099 3 264 204 22 PHE CZ C 128.936 0.046 1 265 204 22 PHE N N 118.522 0.015 1 266 205 23 THR H H 8.656 0.003 1 267 205 23 THR HA H 5.052 0.006 1 268 205 23 THR HB H 3.894 0.002 1 269 205 23 THR HG2 H 1.039 0.005 1 270 205 23 THR C C 173.128 0.002 1 271 205 23 THR CA C 60.719 0.009 1 272 205 23 THR CB C 71.292 0.016 1 273 205 23 THR CG2 C 22.642 0.013 1 274 205 23 THR N N 112.593 0.012 1 275 206 24 TRP H H 9.279 0.003 1 276 206 24 TRP HA H 4.492 0.006 1 277 206 24 TRP HB2 H 3.021 0.005 2 278 206 24 TRP HB3 H 2.833 0.005 2 279 206 24 TRP HD1 H 6.750 0.002 1 280 206 24 TRP HE1 H 10.407 0.002 1 281 206 24 TRP HE3 H 7.043 0.004 1 282 206 24 TRP HZ2 H 7.410 0.002 1 283 206 24 TRP HZ3 H 6.337 0.003 1 284 206 24 TRP HH2 H 6.710 0.002 1 285 206 24 TRP C C 174.156 0.008 1 286 206 24 TRP CA C 55.818 0.020 1 287 206 24 TRP CB C 32.118 0.039 1 288 206 24 TRP CD1 C 127.336 0.063 1 289 206 24 TRP CE3 C 119.362 0.040 1 290 206 24 TRP CZ2 C 114.106 0.034 1 291 206 24 TRP CZ3 C 120.726 0.059 1 292 206 24 TRP CH2 C 123.129 0.038 1 293 206 24 TRP N N 125.473 0.023 1 294 206 24 TRP NE1 N 130.854 0.010 1 295 207 25 ASN H H 7.779 0.002 1 296 207 25 ASN HA H 4.911 0.002 1 297 207 25 ASN HB2 H 2.419 0.005 2 298 207 25 ASN HB3 H 2.718 0.004 2 299 207 25 ASN HD21 H 7.632 0.002 1 300 207 25 ASN HD22 H 7.036 0.004 1 301 207 25 ASN C C 175.886 0.020 1 302 207 25 ASN CA C 51.508 0.050 1 303 207 25 ASN CB C 38.235 0.059 1 304 207 25 ASN N N 126.005 0.025 1 305 207 25 ASN ND2 N 112.032 0.015 1 306 208 26 MET H H 9.009 0.003 1 307 208 26 MET HA H 4.483 0.004 1 308 208 26 MET HB2 H 2.225 0.003 2 309 208 26 MET HB3 H 2.081 0.008 2 310 208 26 MET HG2 H 2.566 0.005 2 311 208 26 MET HG3 H 2.647 0.005 2 312 208 26 MET HE H 2.138 0.005 1 313 208 26 MET C C 177.346 0.008 1 314 208 26 MET CA C 56.710 0.032 1 315 208 26 MET CB C 31.786 0.046 1 316 208 26 MET CG C 32.485 0.034 1 317 208 26 MET CE C 16.515 0.025 1 318 208 26 MET N N 124.261 0.023 1 319 209 27 ASN H H 8.349 0.003 1 320 209 27 ASN HA H 4.837 0.005 1 321 209 27 ASN HB2 H 2.707 0.002 2 322 209 27 ASN HB3 H 2.930 0.005 2 323 209 27 ASN HD21 H 7.795 0.006 1 324 209 27 ASN HD22 H 6.974 0.005 1 325 209 27 ASN C C 174.979 0.012 1 326 209 27 ASN CA C 52.780 0.072 1 327 209 27 ASN CB C 38.682 0.028 1 328 209 27 ASN N N 115.829 0.018 1 329 209 27 ASN ND2 N 112.656 0.017 1 330 210 28 GLU H H 7.507 0.005 1 331 210 28 GLU HA H 4.029 0.002 1 332 210 28 GLU HB2 H 1.932 0.008 2 333 210 28 GLU HB3 H 1.957 0.008 2 334 210 28 GLU HG2 H 2.144 0.006 1 335 210 28 GLU HG3 H 2.144 0.006 1 336 210 28 GLU C C 176.849 0.006 1 337 210 28 GLU CA C 56.885 0.017 1 338 210 28 GLU CB C 29.937 0.030 1 339 210 28 GLU CG C 37.082 0.010 1 340 210 28 GLU N N 122.024 0.010 1 341 211 29 LYS H H 8.685 0.002 1 342 211 29 LYS HA H 4.523 0.003 1 343 211 29 LYS HB2 H 1.738 0.003 2 344 211 29 LYS HB3 H 1.951 0.003 2 345 211 29 LYS HG2 H 1.480 0.006 2 346 211 29 LYS HG3 H 1.475 0.008 2 347 211 29 LYS HD2 H 1.704 0.006 2 348 211 29 LYS HD3 H 1.654 0.001 2 349 211 29 LYS HE2 H 3.025 0.002 1 350 211 29 LYS HE3 H 3.025 0.002 1 351 211 29 LYS C C 176.790 0.000 1 352 211 29 LYS CA C 56.317 0.040 1 353 211 29 LYS CB C 33.895 0.028 1 354 211 29 LYS CG C 24.548 0.009 1 355 211 29 LYS CD C 28.760 0.032 1 356 211 29 LYS CE C 42.332 0.009 1 357 211 29 LYS N N 125.291 0.017 1 358 212 30 LEU H H 8.471 0.003 1 359 212 30 LEU HA H 4.469 0.003 1 360 212 30 LEU HB2 H 1.633 0.004 2 361 212 30 LEU HB3 H 1.773 0.003 2 362 212 30 LEU HG H 1.621 0.000 1 363 212 30 LEU HD1 H 0.949 0.003 2 364 212 30 LEU HD2 H 0.897 0.007 2 365 212 30 LEU C C 177.093 0.009 1 366 212 30 LEU CA C 56.312 0.043 1 367 212 30 LEU CB C 43.093 0.019 1 368 212 30 LEU CG C 27.226 0.000 1 369 212 30 LEU CD1 C 24.865 0.040 2 370 212 30 LEU CD2 C 23.377 0.010 2 371 212 30 LEU N N 121.170 0.015 1 372 213 31 MET H H 8.542 0.005 1 373 213 31 MET HA H 4.869 0.005 1 374 213 31 MET HB2 H 1.978 0.002 2 375 213 31 MET HB3 H 2.044 0.007 2 376 213 31 MET HG2 H 2.650 0.006 2 377 213 31 MET HG3 H 2.541 0.004 2 378 213 31 MET HE H 2.027 0.004 1 379 213 31 MET C C 175.507 0.006 1 380 213 31 MET CA C 55.034 0.032 1 381 213 31 MET CB C 33.412 0.054 1 382 213 31 MET CG C 31.638 0.036 1 383 213 31 MET CE C 16.392 0.028 1 384 213 31 MET N N 119.873 0.046 1 385 214 32 THR H H 7.791 0.002 1 386 214 32 THR HA H 5.082 0.004 1 387 214 32 THR HB H 4.826 0.003 1 388 214 32 THR HG1 H 6.106 0.002 1 389 214 32 THR HG2 H 1.487 0.002 1 390 214 32 THR C C 174.390 0.000 1 391 214 32 THR CA C 59.471 0.028 1 392 214 32 THR CB C 69.533 0.051 1 393 214 32 THR CG2 C 22.264 0.036 1 394 214 32 THR N N 115.599 0.014 1 395 215 33 PRO HA H 4.150 0.004 1 396 215 33 PRO HB2 H 2.018 0.003 2 397 215 33 PRO HB3 H 1.771 0.007 2 398 215 33 PRO HG2 H 1.254 0.004 2 399 215 33 PRO HG3 H 1.874 0.006 2 400 215 33 PRO HD2 H 4.158 0.005 2 401 215 33 PRO HD3 H 3.920 0.003 2 402 215 33 PRO C C 178.571 0.009 1 403 215 33 PRO CA C 66.245 0.015 1 404 215 33 PRO CB C 32.120 0.048 1 405 215 33 PRO CG C 28.026 0.012 1 406 215 33 PRO CD C 50.702 0.039 1 407 216 34 GLU H H 9.213 0.003 1 408 216 34 GLU HA H 3.812 0.005 1 409 216 34 GLU HB2 H 2.183 0.004 2 410 216 34 GLU HB3 H 1.926 0.002 2 411 216 34 GLU HG2 H 2.662 0.004 2 412 216 34 GLU HG3 H 1.977 0.009 2 413 216 34 GLU C C 177.875 0.014 1 414 216 34 GLU CA C 62.818 0.020 1 415 216 34 GLU CB C 28.301 0.045 1 416 216 34 GLU CG C 38.386 0.019 1 417 216 34 GLU N N 119.981 0.010 1 418 217 35 MET H H 8.082 0.003 1 419 217 35 MET HA H 4.179 0.004 1 420 217 35 MET HB2 H 2.328 0.006 2 421 217 35 MET HB3 H 2.401 0.006 2 422 217 35 MET HG2 H 2.704 0.005 1 423 217 35 MET HG3 H 2.704 0.005 1 424 217 35 MET HE H 2.288 0.007 1 425 217 35 MET C C 179.054 0.007 1 426 217 35 MET CA C 59.213 0.038 1 427 217 35 MET CB C 34.624 0.053 1 428 217 35 MET CG C 31.968 0.013 1 429 217 35 MET CE C 17.110 0.006 1 430 217 35 MET N N 120.995 0.020 1 431 218 36 PHE H H 8.543 0.003 1 432 218 36 PHE HA H 4.182 0.005 1 433 218 36 PHE HB2 H 3.249 0.002 2 434 218 36 PHE HB3 H 3.486 0.003 2 435 218 36 PHE HD1 H 7.084 0.005 3 436 218 36 PHE HD2 H 7.084 0.005 3 437 218 36 PHE HE1 H 6.860 0.014 3 438 218 36 PHE HE2 H 6.860 0.014 3 439 218 36 PHE HZ H 6.600 0.002 1 440 218 36 PHE C C 177.351 0.003 1 441 218 36 PHE CA C 61.626 0.037 1 442 218 36 PHE CB C 40.151 0.026 1 443 218 36 PHE CD1 C 131.477 0.039 3 444 218 36 PHE CD2 C 131.477 0.039 3 445 218 36 PHE CE1 C 131.466 0.033 3 446 218 36 PHE CE2 C 131.466 0.033 3 447 218 36 PHE CZ C 130.124 0.037 1 448 218 36 PHE N N 119.468 0.024 1 449 219 37 SER H H 8.263 0.003 1 450 219 37 SER HA H 3.961 0.002 1 451 219 37 SER HB2 H 4.354 0.004 2 452 219 37 SER HB3 H 3.906 0.004 2 453 219 37 SER C C 175.630 0.016 1 454 219 37 SER CA C 62.892 0.035 1 455 219 37 SER CB C 64.000 0.058 1 456 219 37 SER N N 115.007 0.013 1 457 220 38 GLU H H 8.119 0.003 1 458 220 38 GLU HA H 3.743 0.002 1 459 220 38 GLU HB2 H 2.259 0.004 2 460 220 38 GLU HB3 H 2.088 0.004 2 461 220 38 GLU HG2 H 2.531 0.006 2 462 220 38 GLU HG3 H 2.258 0.002 2 463 220 38 GLU C C 178.989 0.008 1 464 220 38 GLU CA C 60.214 0.022 1 465 220 38 GLU CB C 29.657 0.026 1 466 220 38 GLU CG C 36.802 0.028 1 467 220 38 GLU N N 122.649 0.018 1 468 221 39 ILE H H 7.421 0.002 1 469 221 39 ILE HA H 3.684 0.002 1 470 221 39 ILE HB H 1.738 0.002 1 471 221 39 ILE HG12 H 1.070 0.003 2 472 221 39 ILE HG13 H 1.737 0.002 2 473 221 39 ILE HG2 H 0.785 0.003 1 474 221 39 ILE HD1 H 0.876 0.006 1 475 221 39 ILE C C 178.053 0.007 1 476 221 39 ILE CA C 64.990 0.010 1 477 221 39 ILE CB C 38.063 0.035 1 478 221 39 ILE CG1 C 28.953 0.028 1 479 221 39 ILE CG2 C 17.001 0.011 1 480 221 39 ILE CD1 C 13.680 0.019 1 481 221 39 ILE N N 121.296 0.009 1 482 222 40 LEU H H 7.780 0.004 1 483 222 40 LEU HA H 3.882 0.002 1 484 222 40 LEU HB2 H 1.220 0.004 2 485 222 40 LEU HB3 H 1.412 0.006 2 486 222 40 LEU HG H 1.308 0.005 1 487 222 40 LEU HD1 H 0.671 0.003 1 488 222 40 LEU HD2 H 0.671 0.002 1 489 222 40 LEU C C 179.092 0.012 1 490 222 40 LEU CA C 58.085 0.026 1 491 222 40 LEU CB C 42.143 0.025 1 492 222 40 LEU CG C 26.676 0.024 1 493 222 40 LEU CD1 C 24.838 0.025 2 494 222 40 LEU CD2 C 24.840 0.023 2 495 222 40 LEU N N 120.863 0.014 1 496 223 41 CYS H H 8.105 0.003 1 497 223 41 CYS HA H 3.771 0.005 1 498 223 41 CYS HB2 H 3.033 0.002 2 499 223 41 CYS HB3 H 2.818 0.005 2 500 223 41 CYS C C 176.981 0.011 1 501 223 41 CYS CA C 64.683 0.010 1 502 223 41 CYS CB C 26.134 0.026 1 503 223 41 CYS N N 113.863 0.019 1 504 224 42 ASP H H 7.591 0.004 1 505 224 42 ASP HA H 4.524 0.004 1 506 224 42 ASP HB2 H 2.775 0.007 1 507 224 42 ASP HB3 H 2.775 0.007 1 508 224 42 ASP C C 178.589 0.002 1 509 224 42 ASP CA C 57.052 0.015 1 510 224 42 ASP CB C 41.124 0.024 1 511 224 42 ASP N N 119.442 0.011 1 512 225 43 ASP H H 8.265 0.002 1 513 225 43 ASP HA H 4.353 0.003 1 514 225 43 ASP HB2 H 2.590 0.004 2 515 225 43 ASP HB3 H 2.753 0.004 2 516 225 43 ASP C C 178.313 0.009 1 517 225 43 ASP CA C 57.385 0.035 1 518 225 43 ASP CB C 41.015 0.020 1 519 225 43 ASP N N 120.028 0.025 1 520 226 44 LEU H H 7.945 0.004 1 521 226 44 LEU HA H 4.336 0.003 1 522 226 44 LEU HB2 H 1.512 0.006 2 523 226 44 LEU HB3 H 1.486 0.008 2 524 226 44 LEU HG H 1.689 0.003 1 525 226 44 LEU HD1 H 0.804 0.005 2 526 226 44 LEU HD2 H 0.811 0.004 2 527 226 44 LEU C C 175.677 0.016 1 528 226 44 LEU CA C 54.454 0.038 1 529 226 44 LEU CB C 42.384 0.024 1 530 226 44 LEU CG C 26.958 0.018 1 531 226 44 LEU CD1 C 25.914 0.024 2 532 226 44 LEU CD2 C 22.203 0.014 2 533 226 44 LEU N N 116.261 0.010 1 534 227 45 ASP H H 7.666 0.004 1 535 227 45 ASP HA H 4.366 0.002 1 536 227 45 ASP HB2 H 3.087 0.004 2 537 227 45 ASP HB3 H 2.534 0.005 2 538 227 45 ASP C C 174.905 0.012 1 539 227 45 ASP CA C 55.346 0.025 1 540 227 45 ASP CB C 39.153 0.044 1 541 227 45 ASP N N 119.151 0.015 1 542 228 46 LEU H H 8.180 0.002 1 543 228 46 LEU HA H 4.382 0.005 1 544 228 46 LEU HB2 H 1.229 0.006 2 545 228 46 LEU HB3 H 0.749 0.004 2 546 228 46 LEU HG H 1.235 0.004 1 547 228 46 LEU HD1 H 0.216 0.003 2 548 228 46 LEU HD2 H 0.211 0.003 2 549 228 46 LEU C C 177.189 0.008 1 550 228 46 LEU CA C 52.686 0.044 1 551 228 46 LEU CB C 43.731 0.037 1 552 228 46 LEU CG C 25.895 0.042 1 553 228 46 LEU CD1 C 21.586 0.016 2 554 228 46 LEU CD2 C 25.771 0.039 2 555 228 46 LEU N N 117.759 0.015 1 556 229 47 ASN H H 8.511 0.002 1 557 229 47 ASN HA H 4.824 0.000 1 558 229 47 ASN HB2 H 3.403 0.002 2 559 229 47 ASN HB3 H 3.079 0.004 2 560 229 47 ASN HD21 H 7.962 0.002 1 561 229 47 ASN HD22 H 7.109 0.002 1 562 229 47 ASN C C 174.665 0.000 1 563 229 47 ASN CA C 51.175 0.012 1 564 229 47 ASN CB C 38.781 0.027 1 565 229 47 ASN N N 120.418 0.027 1 566 229 47 ASN ND2 N 112.326 0.023 1 567 230 48 PRO HA H 4.754 0.007 1 568 230 48 PRO HB2 H 2.088 0.008 2 569 230 48 PRO HB3 H 2.359 0.005 2 570 230 48 PRO HG2 H 2.119 0.008 1 571 230 48 PRO HG3 H 2.118 0.008 1 572 230 48 PRO HD2 H 4.379 0.004 2 573 230 48 PRO HD3 H 4.064 0.005 2 574 230 48 PRO C C 179.432 0.002 1 575 230 48 PRO CA C 64.703 0.043 1 576 230 48 PRO CB C 32.512 0.050 1 577 230 48 PRO CG C 27.513 0.013 1 578 230 48 PRO CD C 51.108 0.034 1 579 231 49 LEU H H 7.735 0.003 1 580 231 49 LEU HA H 4.097 0.005 1 581 231 49 LEU HB2 H 1.849 0.003 2 582 231 49 LEU HB3 H 1.598 0.004 2 583 231 49 LEU HG H 1.744 0.004 1 584 231 49 LEU HD1 H 1.020 0.004 2 585 231 49 LEU HD2 H 0.943 0.003 2 586 231 49 LEU C C 178.635 0.015 1 587 231 49 LEU CA C 57.605 0.021 1 588 231 49 LEU CB C 41.577 0.033 1 589 231 49 LEU CG C 27.483 0.018 1 590 231 49 LEU CD1 C 24.835 0.022 2 591 231 49 LEU CD2 C 23.243 0.027 2 592 231 49 LEU N N 116.968 0.015 1 593 232 50 THR H H 7.051 0.004 1 594 232 50 THR HA H 4.250 0.005 1 595 232 50 THR HB H 3.962 0.001 1 596 232 50 THR HG2 H 1.023 0.003 1 597 232 50 THR C C 177.152 0.002 1 598 232 50 THR CA C 61.754 0.040 1 599 232 50 THR CB C 68.664 0.020 1 600 232 50 THR CG2 C 22.709 0.024 1 601 232 50 THR N N 105.491 0.029 1 602 233 51 PHE H H 8.516 0.004 1 603 233 51 PHE HA H 4.234 0.003 1 604 233 51 PHE HB2 H 2.822 0.007 2 605 233 51 PHE HB3 H 3.173 0.002 2 606 233 51 PHE HD1 H 7.419 0.004 3 607 233 51 PHE HD2 H 7.419 0.004 3 608 233 51 PHE HE1 H 7.307 0.006 3 609 233 51 PHE HE2 H 7.307 0.006 3 610 233 51 PHE HZ H 7.298 0.005 1 611 233 51 PHE C C 177.621 0.022 1 612 233 51 PHE CA C 63.167 0.028 1 613 233 51 PHE CB C 40.992 0.024 1 614 233 51 PHE CD1 C 131.901 0.068 3 615 233 51 PHE CD2 C 131.901 0.068 3 616 233 51 PHE CE1 C 131.883 0.039 3 617 233 51 PHE CE2 C 131.883 0.039 3 618 233 51 PHE CZ C 129.848 0.048 1 619 233 51 PHE N N 119.432 0.018 1 620 234 52 VAL H H 8.339 0.004 1 621 234 52 VAL HA H 3.864 0.005 1 622 234 52 VAL HB H 2.617 0.003 1 623 234 52 VAL HG1 H 1.114 0.003 2 624 234 52 VAL HG2 H 1.014 0.005 2 625 234 52 VAL C C 175.064 0.000 1 626 234 52 VAL CA C 69.544 0.033 1 627 234 52 VAL CB C 28.155 0.027 1 628 234 52 VAL CG1 C 25.418 0.013 2 629 234 52 VAL CG2 C 20.580 0.017 2 630 234 52 VAL N N 118.840 0.025 1 631 235 53 PRO HA H 4.406 0.003 1 632 235 53 PRO HB2 H 2.303 0.005 2 633 235 53 PRO HB3 H 1.858 0.003 2 634 235 53 PRO HG2 H 2.022 0.004 2 635 235 53 PRO HG3 H 2.058 0.007 2 636 235 53 PRO HD2 H 3.599 0.003 2 637 235 53 PRO HD3 H 3.512 0.003 2 638 235 53 PRO C C 179.782 0.027 1 639 235 53 PRO CA C 65.139 0.008 1 640 235 53 PRO CB C 30.615 0.017 1 641 235 53 PRO CG C 28.223 0.037 1 642 235 53 PRO CD C 49.412 0.027 1 643 236 54 ALA H H 6.639 0.003 1 644 236 54 ALA HA H 4.162 0.003 1 645 236 54 ALA HB H 1.409 0.005 1 646 236 54 ALA C C 180.518 0.004 1 647 236 54 ALA CA C 55.070 0.015 1 648 236 54 ALA CB C 19.617 0.047 1 649 236 54 ALA N N 119.075 0.019 1 650 237 55 ILE H H 9.009 0.002 1 651 237 55 ILE HA H 3.584 0.002 1 652 237 55 ILE HB H 1.985 0.007 1 653 237 55 ILE HG12 H 0.902 0.004 2 654 237 55 ILE HG13 H 2.178 0.006 2 655 237 55 ILE HG2 H 1.038 0.006 1 656 237 55 ILE HD1 H 0.842 0.005 1 657 237 55 ILE C C 177.484 0.011 1 658 237 55 ILE CA C 66.050 0.021 1 659 237 55 ILE CB C 38.403 0.023 1 660 237 55 ILE CG1 C 29.194 0.019 1 661 237 55 ILE CG2 C 18.832 0.041 1 662 237 55 ILE CD1 C 15.435 0.048 1 663 237 55 ILE N N 121.095 0.011 1 664 238 56 ALA H H 8.503 0.003 1 665 238 56 ALA HA H 3.673 0.003 1 666 238 56 ALA HB H 1.385 0.005 1 667 238 56 ALA C C 179.485 0.004 1 668 238 56 ALA CA C 56.160 0.013 1 669 238 56 ALA CB C 18.175 0.019 1 670 238 56 ALA N N 121.792 0.037 1 671 239 57 SER H H 7.822 0.004 1 672 239 57 SER HA H 4.176 0.006 1 673 239 57 SER HB2 H 3.940 0.006 2 674 239 57 SER HB3 H 4.003 0.004 2 675 239 57 SER C C 176.542 0.006 1 676 239 57 SER CA C 61.440 0.041 1 677 239 57 SER CB C 62.953 0.043 1 678 239 57 SER N N 110.264 0.017 1 679 240 58 ALA H H 7.637 0.004 1 680 240 58 ALA HA H 4.222 0.004 1 681 240 58 ALA HB H 1.485 0.004 1 682 240 58 ALA C C 180.317 0.005 1 683 240 58 ALA CA C 55.354 0.034 1 684 240 58 ALA CB C 18.345 0.028 1 685 240 58 ALA N N 125.145 0.037 1 686 241 59 ILE H H 8.418 0.003 1 687 241 59 ILE HA H 3.321 0.002 1 688 241 59 ILE HB H 1.616 0.005 1 689 241 59 ILE HG12 H 0.721 0.007 2 690 241 59 ILE HG13 H 2.010 0.006 2 691 241 59 ILE HG2 H -0.137 0.003 1 692 241 59 ILE HD1 H 0.794 0.005 1 693 241 59 ILE C C 177.416 0.011 1 694 241 59 ILE CA C 66.148 0.029 1 695 241 59 ILE CB C 38.571 0.014 1 696 241 59 ILE CG1 C 29.432 0.046 1 697 241 59 ILE CG2 C 15.953 0.025 1 698 241 59 ILE CD1 C 15.012 0.011 1 699 241 59 ILE N N 117.810 0.022 1 700 242 60 ARG H H 8.066 0.004 1 701 242 60 ARG HA H 3.673 0.003 1 702 242 60 ARG HB2 H 1.792 0.002 1 703 242 60 ARG HB3 H 1.793 0.002 1 704 242 60 ARG HG2 H 1.435 0.005 1 705 242 60 ARG HG3 H 1.435 0.005 1 706 242 60 ARG HD2 H 3.109 0.003 2 707 242 60 ARG HD3 H 3.218 0.001 2 708 242 60 ARG C C 178.595 0.004 1 709 242 60 ARG CA C 60.962 0.019 1 710 242 60 ARG CB C 29.852 0.040 1 711 242 60 ARG CG C 30.037 0.037 1 712 242 60 ARG CD C 43.039 0.028 1 713 242 60 ARG N N 116.870 0.013 1 714 243 61 GLN H H 8.344 0.002 1 715 243 61 GLN HA H 4.061 0.002 1 716 243 61 GLN HB2 H 2.196 0.002 1 717 243 61 GLN HB3 H 2.196 0.002 1 718 243 61 GLN HG2 H 2.550 0.005 2 719 243 61 GLN HG3 H 2.395 0.005 2 720 243 61 GLN HE21 H 7.401 0.001 1 721 243 61 GLN HE22 H 6.815 0.000 1 722 243 61 GLN C C 178.886 0.023 1 723 243 61 GLN CA C 58.962 0.021 1 724 243 61 GLN CB C 28.684 0.033 1 725 243 61 GLN CG C 34.132 0.031 1 726 243 61 GLN N N 117.425 0.034 1 727 243 61 GLN NE2 N 111.710 0.023 1 728 244 62 GLN H H 7.763 0.003 1 729 244 62 GLN HA H 4.143 0.006 1 730 244 62 GLN HB2 H 2.205 0.003 2 731 244 62 GLN HB3 H 1.980 0.008 2 732 244 62 GLN HG2 H 2.711 0.003 2 733 244 62 GLN HG3 H 2.384 0.003 2 734 244 62 GLN HE21 H 7.289 0.006 1 735 244 62 GLN HE22 H 7.237 0.005 1 736 244 62 GLN C C 178.764 0.015 1 737 244 62 GLN CA C 59.130 0.028 1 738 244 62 GLN CB C 29.470 0.072 1 739 244 62 GLN CG C 35.976 0.023 1 740 244 62 GLN N N 118.400 0.010 1 741 244 62 GLN NE2 N 111.582 0.052 1 742 245 63 ILE H H 8.201 0.004 1 743 245 63 ILE HA H 3.998 0.002 1 744 245 63 ILE HB H 1.946 0.005 1 745 245 63 ILE HG12 H 0.974 0.004 2 746 245 63 ILE HG13 H 1.425 0.003 2 747 245 63 ILE HG2 H 0.823 0.005 1 748 245 63 ILE HD1 H 0.261 0.002 1 749 245 63 ILE C C 178.181 0.015 1 750 245 63 ILE CA C 65.082 0.030 1 751 245 63 ILE CB C 38.358 0.018 1 752 245 63 ILE CG1 C 27.509 0.033 1 753 245 63 ILE CG2 C 17.399 0.014 1 754 245 63 ILE CD1 C 13.825 0.032 1 755 245 63 ILE N N 117.661 0.013 1 756 246 64 GLU H H 7.907 0.002 1 757 246 64 GLU HA H 4.133 0.001 1 758 246 64 GLU HB2 H 2.116 0.004 1 759 246 64 GLU HB3 H 2.117 0.004 1 760 246 64 GLU HG2 H 2.342 0.002 2 761 246 64 GLU HG3 H 2.440 0.006 2 762 246 64 GLU C C 177.536 0.013 1 763 246 64 GLU CA C 58.564 0.019 1 764 246 64 GLU CB C 29.605 0.050 1 765 246 64 GLU CG C 36.606 0.026 1 766 246 64 GLU N N 119.270 0.016 1 767 247 65 SER H H 7.679 0.005 1 768 247 65 SER HA H 4.464 0.002 1 769 247 65 SER HB2 H 3.943 0.004 1 770 247 65 SER HB3 H 3.943 0.004 1 771 247 65 SER C C 173.830 0.003 1 772 247 65 SER CA C 58.738 0.032 1 773 247 65 SER CB C 63.995 0.067 1 774 247 65 SER N N 111.863 0.018 1 775 248 66 TYR H H 7.626 0.004 1 776 248 66 TYR HA H 4.714 0.004 1 777 248 66 TYR HB2 H 3.202 0.003 2 778 248 66 TYR HB3 H 3.064 0.008 2 779 248 66 TYR HD1 H 7.207 0.002 3 780 248 66 TYR HD2 H 7.207 0.002 3 781 248 66 TYR HE1 H 6.853 0.008 3 782 248 66 TYR HE2 H 6.853 0.008 3 783 248 66 TYR C C 174.083 0.000 1 784 248 66 TYR CA C 57.712 0.037 1 785 248 66 TYR CB C 38.603 0.015 1 786 248 66 TYR CD1 C 133.817 0.058 3 787 248 66 TYR CD2 C 133.817 0.058 3 788 248 66 TYR CE1 C 118.304 0.096 3 789 248 66 TYR CE2 C 118.304 0.096 3 790 248 66 TYR N N 125.612 0.016 1 791 249 67 PRO HA H 4.508 0.003 1 792 249 67 PRO HB2 H 2.213 0.004 2 793 249 67 PRO HB3 H 1.933 0.006 2 794 249 67 PRO HG2 H 1.927 0.002 1 795 249 67 PRO HG3 H 1.927 0.002 1 796 249 67 PRO HD2 H 3.014 0.005 2 797 249 67 PRO HD3 H 3.786 0.003 2 798 249 67 PRO C C 176.864 0.002 1 799 249 67 PRO CA C 63.307 0.039 1 800 249 67 PRO CB C 31.503 0.023 1 801 249 67 PRO CG C 27.570 0.042 1 802 249 67 PRO CD C 50.614 0.038 1 803 250 68 THR H H 8.204 0.002 1 804 250 68 THR HA H 4.355 0.009 1 805 250 68 THR HB H 4.353 0.001 1 806 250 68 THR HG2 H 1.320 0.003 1 807 250 68 THR C C 174.823 0.016 1 808 250 68 THR CA C 62.068 0.026 1 809 250 68 THR CB C 69.846 0.020 1 810 250 68 THR CG2 C 21.880 0.019 1 811 250 68 THR N N 114.175 0.008 1 812 251 69 ASP H H 8.375 0.005 1 813 251 69 ASP HA H 4.648 0.003 1 814 251 69 ASP HB2 H 2.715 0.012 2 815 251 69 ASP HB3 H 2.687 0.008 2 816 251 69 ASP C C 176.386 0.041 1 817 251 69 ASP CA C 54.695 0.054 1 818 251 69 ASP CB C 41.189 0.030 1 819 251 69 ASP N N 121.884 0.033 1 820 252 70 SER H H 8.207 0.003 1 821 252 70 SER HA H 4.446 0.003 1 822 252 70 SER HB2 H 3.847 0.002 1 823 252 70 SER HB3 H 3.847 0.002 1 824 252 70 SER C C 174.431 0.014 1 825 252 70 SER CA C 58.692 0.029 1 826 252 70 SER CB C 63.875 0.026 1 827 252 70 SER N N 115.615 0.027 1 828 253 71 ILE H H 8.073 0.005 1 829 253 71 ILE HA H 4.196 0.008 1 830 253 71 ILE HB H 1.932 0.003 1 831 253 71 ILE HG12 H 1.209 0.009 2 832 253 71 ILE HG13 H 1.492 0.006 2 833 253 71 ILE HG2 H 0.923 0.005 1 834 253 71 ILE HD1 H 0.892 0.004 1 835 253 71 ILE C C 176.203 0.013 1 836 253 71 ILE CA C 61.324 0.131 1 837 253 71 ILE CB C 38.584 0.033 1 838 253 71 ILE CG1 C 27.385 0.045 1 839 253 71 ILE CG2 C 17.626 0.020 1 840 253 71 ILE CD1 C 13.145 0.016 1 841 253 71 ILE N N 122.234 0.017 1 842 254 72 LEU H H 8.255 0.004 1 843 254 72 LEU HA H 4.381 0.003 1 844 254 72 LEU HB2 H 1.602 0.002 2 845 254 72 LEU HB3 H 1.669 0.005 2 846 254 72 LEU HG H 1.646 0.000 1 847 254 72 LEU HD1 H 0.891 0.005 2 848 254 72 LEU HD2 H 0.949 0.000 2 849 254 72 LEU C C 177.348 0.003 1 850 254 72 LEU CA C 55.157 0.023 1 851 254 72 LEU CB C 42.371 0.014 1 852 254 72 LEU CG C 27.007 0.000 1 853 254 72 LEU CD1 C 23.488 0.042 2 854 254 72 LEU CD2 C 24.966 0.000 2 855 254 72 LEU N N 125.822 0.043 1 856 255 73 GLU H H 8.366 0.002 1 857 255 73 GLU HA H 4.276 0.002 1 858 255 73 GLU HB2 H 1.961 0.002 2 859 255 73 GLU HB3 H 2.057 0.004 2 860 255 73 GLU HG2 H 2.283 0.000 2 861 255 73 GLU HG3 H 2.253 0.000 2 862 255 73 GLU C C 176.190 0.019 1 863 255 73 GLU CA C 56.663 0.092 1 864 255 73 GLU CB C 30.461 0.039 1 865 255 73 GLU CG C 36.374 0.003 1 866 255 73 GLU N N 121.907 0.025 1 867 256 74 ASP H H 8.387 0.002 1 868 256 74 ASP HA H 4.594 0.003 1 869 256 74 ASP HB2 H 2.682 0.001 2 870 256 74 ASP HB3 H 2.743 0.003 2 871 256 74 ASP C C 176.430 0.020 1 872 256 74 ASP CA C 54.547 0.014 1 873 256 74 ASP CB C 41.197 0.072 1 874 256 74 ASP N N 121.439 0.029 1 875 257 75 GLN H H 8.441 0.003 1 876 257 75 GLN HA H 4.405 0.005 1 877 257 75 GLN HB2 H 1.998 0.000 2 878 257 75 GLN HB3 H 2.236 0.006 2 879 257 75 GLN HG2 H 2.389 0.005 1 880 257 75 GLN HG3 H 2.389 0.005 1 881 257 75 GLN HE21 H 7.576 0.000 1 882 257 75 GLN HE22 H 6.863 0.000 1 883 257 75 GLN C C 176.384 0.012 1 884 257 75 GLN CA C 55.844 0.011 1 885 257 75 GLN CB C 29.151 0.032 1 886 257 75 GLN CG C 33.923 0.045 1 887 257 75 GLN N N 121.279 0.018 1 888 257 75 GLN NE2 N 112.747 0.000 1 889 258 76 SER H H 8.412 0.004 1 890 258 76 SER HA H 4.382 0.003 1 891 258 76 SER HB2 H 3.942 0.005 2 892 258 76 SER HB3 H 3.898 0.002 2 893 258 76 SER C C 174.557 0.004 1 894 258 76 SER CA C 59.250 0.017 1 895 258 76 SER CB C 63.890 0.025 1 896 258 76 SER N N 116.867 0.013 1 897 259 77 ASP H H 8.410 0.002 1 898 259 77 ASP HA H 4.612 0.005 1 899 259 77 ASP HB2 H 2.746 0.006 2 900 259 77 ASP HB3 H 2.688 0.002 2 901 259 77 ASP C C 176.322 0.012 1 902 259 77 ASP CA C 54.545 0.019 1 903 259 77 ASP CB C 41.012 0.019 1 904 259 77 ASP N N 122.060 0.025 1 905 260 78 GLN H H 8.257 0.002 1 906 260 78 GLN HA H 4.310 0.002 1 907 260 78 GLN HB2 H 1.982 0.006 2 908 260 78 GLN HB3 H 2.182 0.003 2 909 260 78 GLN HG2 H 2.378 0.006 1 910 260 78 GLN HG3 H 2.378 0.006 1 911 260 78 GLN HE21 H 6.857 0.000 1 912 260 78 GLN HE22 H 7.560 0.000 1 913 260 78 GLN C C 175.946 0.006 1 914 260 78 GLN CA C 55.899 0.010 1 915 260 78 GLN CB C 29.217 0.068 1 916 260 78 GLN CG C 33.889 0.019 1 917 260 78 GLN N N 120.289 0.017 1 918 260 78 GLN NE2 N 112.866 0.000 1 919 261 79 ARG H H 8.224 0.002 1 920 261 79 ARG HA H 4.324 0.005 1 921 261 79 ARG HB2 H 1.829 0.006 2 922 261 79 ARG HB3 H 1.827 0.006 2 923 261 79 ARG HG2 H 1.644 0.000 2 924 261 79 ARG HG3 H 1.619 0.000 2 925 261 79 ARG HD2 H 3.222 0.000 1 926 261 79 ARG HD3 H 3.222 0.000 1 927 261 79 ARG C C 176.067 0.016 1 928 261 79 ARG CA C 56.352 0.015 1 929 261 79 ARG CB C 30.781 0.053 1 930 261 79 ARG CG C 27.078 0.002 1 931 261 79 ARG CD C 43.441 0.000 1 932 261 79 ARG N N 121.560 0.011 1 933 262 80 VAL H H 8.148 0.001 1 934 262 80 VAL HA H 4.102 0.006 1 935 262 80 VAL HB H 2.045 0.005 1 936 262 80 VAL HG1 H 0.907 0.001 2 937 262 80 VAL HG2 H 0.936 0.020 2 938 262 80 VAL C C 175.693 0.002 1 939 262 80 VAL CA C 62.458 0.026 1 940 262 80 VAL CB C 32.762 0.017 1 941 262 80 VAL CG1 C 21.232 0.059 2 942 262 80 VAL CG2 C 20.790 0.006 2 943 262 80 VAL N N 121.694 0.020 1 944 263 81 ILE H H 8.293 0.002 1 945 263 81 ILE HA H 4.192 0.010 1 946 263 81 ILE HB H 1.836 0.006 1 947 263 81 ILE HG12 H 1.190 0.006 2 948 263 81 ILE HG13 H 1.489 0.000 2 949 263 81 ILE HG2 H 0.868 0.000 1 950 263 81 ILE HD1 H 0.854 0.004 1 951 263 81 ILE C C 175.767 0.008 1 952 263 81 ILE CA C 60.754 0.003 1 953 263 81 ILE CB C 38.632 0.017 1 954 263 81 ILE CG1 C 27.288 0.012 1 955 263 81 ILE CG2 C 17.432 0.019 1 956 263 81 ILE CD1 C 12.545 0.016 1 957 263 81 ILE N N 126.194 0.015 1 958 264 82 ILE H H 8.343 0.001 1 959 264 82 ILE HA H 4.182 0.000 1 960 264 82 ILE HB H 1.876 0.002 1 961 264 82 ILE HG12 H 1.197 0.000 2 962 264 82 ILE HG13 H 1.493 0.000 2 963 264 82 ILE HG2 H 0.919 0.000 1 964 264 82 ILE HD1 H 0.859 0.000 1 965 264 82 ILE C C 175.099 0.007 1 966 264 82 ILE CA C 60.956 0.027 1 967 264 82 ILE CB C 38.453 0.050 1 968 264 82 ILE CG1 C 27.295 0.006 1 969 264 82 ILE CG2 C 17.462 0.000 1 970 264 82 ILE CD1 C 12.521 0.000 1 971 264 82 ILE N N 127.383 0.017 1 972 265 83 LYS H H 7.986 0.001 1 973 265 83 LYS HA H 4.186 0.000 1 974 265 83 LYS HB2 H 1.720 0.000 2 975 265 83 LYS HB3 H 1.808 0.000 2 976 265 83 LYS HG2 H 1.391 0.000 1 977 265 83 LYS HG3 H 1.391 0.000 1 978 265 83 LYS HD2 H 1.684 0.000 1 979 265 83 LYS HD3 H 1.684 0.000 1 980 265 83 LYS HE2 H 3.000 0.000 1 981 265 83 LYS HE3 H 3.000 0.000 1 982 265 83 LYS C C 180.988 0.000 1 983 265 83 LYS CA C 57.739 0.010 1 984 265 83 LYS CB C 33.943 0.023 1 985 265 83 LYS CG C 24.755 0.000 1 986 265 83 LYS CD C 29.205 0.000 1 987 265 83 LYS CE C 42.227 0.000 1 988 265 83 LYS N N 131.476 0.013 1 stop_ save_