data_18799 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignments of the apo and Zn(II) protoporphyrin IX-bound states of the soluble form of rat heme oxygenase-1 ; _BMRB_accession_number 18799 _BMRB_flat_file_name bmr18799.str _Entry_type original _Submission_date 2012-10-22 _Accession_date 2012-10-22 _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 Harada Erisa . . 2 Sugishima Masakazu . . 3 Harada Jiro . . 4 Noguchi Masato . . 5 Fukuyama Keiichi . . 6 Sugase Kenji . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 189 "13C chemical shifts" 597 "15N chemical shifts" 189 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-05-07 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 18798 'HO-1 (wild type, apo form)' 18800 'HO-1 (wild type, in complex with zinc protoporphyrin IX)' stop_ _Original_release_date 2015-05-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Distal regulation of heme binding of heme oxygenase-1 mediated by conformational fluctuations ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25496210 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harada Erisa . . 2 Sugishima Masakazu . . 3 Harada Jiro . . 4 Noguchi Masato . . 5 Fukuyama Keiichi . . 6 Sugase Kenji . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 54 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 340 _Page_last 348 _Year 2015 _Details . loop_ _Keyword dynamics enzyme 'heme oxygenase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HO-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HO-1_F79A $HO-1_F79A stop_ _System_molecular_weight 26800 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HO-1_F79A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HO-1_F79A _Molecular_mass 26800 _Mol_thiol_state 'not present' loop_ _Biological_function OXIDOREDUCTASE stop_ _Details 'apo form' ############################## # Polymer residue sequence # ############################## _Residue_count 232 _Mol_residue_sequence ; MERPQLDSMSQDLSEALKEA TKEVHIRAENSEFMRNFQKG QVSREGFKLVMASLYHIYTA LEEEIERNKQNPVYAPLYAP EELHRRAALEQDMAFWYGPH WQEAIPYTPATQHYVKRLHE VGGTHPELLVAHAYTRYLGD LSGGQVLKKIAQKAMALPSS GEGLAFFTFPSIDNPTKFKQ LYRARMNTLEMTPEVKHRVT EEAKTAFLLNIELFEELQAL LTEEHKDQSPSQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 ARG 4 PRO 5 GLN 6 LEU 7 ASP 8 SER 9 MET 10 SER 11 GLN 12 ASP 13 LEU 14 SER 15 GLU 16 ALA 17 LEU 18 LYS 19 GLU 20 ALA 21 THR 22 LYS 23 GLU 24 VAL 25 HIS 26 ILE 27 ARG 28 ALA 29 GLU 30 ASN 31 SER 32 GLU 33 PHE 34 MET 35 ARG 36 ASN 37 PHE 38 GLN 39 LYS 40 GLY 41 GLN 42 VAL 43 SER 44 ARG 45 GLU 46 GLY 47 PHE 48 LYS 49 LEU 50 VAL 51 MET 52 ALA 53 SER 54 LEU 55 TYR 56 HIS 57 ILE 58 TYR 59 THR 60 ALA 61 LEU 62 GLU 63 GLU 64 GLU 65 ILE 66 GLU 67 ARG 68 ASN 69 LYS 70 GLN 71 ASN 72 PRO 73 VAL 74 TYR 75 ALA 76 PRO 77 LEU 78 TYR 79 ALA 80 PRO 81 GLU 82 GLU 83 LEU 84 HIS 85 ARG 86 ARG 87 ALA 88 ALA 89 LEU 90 GLU 91 GLN 92 ASP 93 MET 94 ALA 95 PHE 96 TRP 97 TYR 98 GLY 99 PRO 100 HIS 101 TRP 102 GLN 103 GLU 104 ALA 105 ILE 106 PRO 107 TYR 108 THR 109 PRO 110 ALA 111 THR 112 GLN 113 HIS 114 TYR 115 VAL 116 LYS 117 ARG 118 LEU 119 HIS 120 GLU 121 VAL 122 GLY 123 GLY 124 THR 125 HIS 126 PRO 127 GLU 128 LEU 129 LEU 130 VAL 131 ALA 132 HIS 133 ALA 134 TYR 135 THR 136 ARG 137 TYR 138 LEU 139 GLY 140 ASP 141 LEU 142 SER 143 GLY 144 GLY 145 GLN 146 VAL 147 LEU 148 LYS 149 LYS 150 ILE 151 ALA 152 GLN 153 LYS 154 ALA 155 MET 156 ALA 157 LEU 158 PRO 159 SER 160 SER 161 GLY 162 GLU 163 GLY 164 LEU 165 ALA 166 PHE 167 PHE 168 THR 169 PHE 170 PRO 171 SER 172 ILE 173 ASP 174 ASN 175 PRO 176 THR 177 LYS 178 PHE 179 LYS 180 GLN 181 LEU 182 TYR 183 ARG 184 ALA 185 ARG 186 MET 187 ASN 188 THR 189 LEU 190 GLU 191 MET 192 THR 193 PRO 194 GLU 195 VAL 196 LYS 197 HIS 198 ARG 199 VAL 200 THR 201 GLU 202 GLU 203 ALA 204 LYS 205 THR 206 ALA 207 PHE 208 LEU 209 LEU 210 ASN 211 ILE 212 GLU 213 LEU 214 PHE 215 GLU 216 GLU 217 LEU 218 GLN 219 ALA 220 LEU 221 LEU 222 THR 223 GLU 224 GLU 225 HIS 226 LYS 227 ASP 228 GLN 229 SER 230 PRO 231 SER 232 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18798 "No definition line" 100.00 232 99.57 99.57 1.06e-168 BMRB 18800 HO-1_complex 100.00 232 99.57 99.57 1.06e-168 PDB 1DVE "Crystal Structure Of Rat Heme Oxygenase-1 In Complex With Heme" 100.00 267 99.57 99.57 6.07e-169 PDB 1IRM "Crystal Structure Of Apo Heme Oxygenase-1" 100.00 267 99.57 99.57 6.07e-169 PDB 1IVJ "Crystal Structure Of Rat Hemeoxygenase-1 In Complex With Heme And Azide." 100.00 267 99.57 99.57 6.07e-169 PDB 1IX3 "Crystal Structure Of Rat Heme Oxygenase-1 In Complex With Heme Bound To Cyanide" 100.00 267 99.57 99.57 6.07e-169 PDB 1IX4 "Crystal Structure Of Rat Heme Oxygenase-1 In Complex With Heme Bound To Carbon Monoxide" 100.00 267 99.57 99.57 6.07e-169 PDB 1J02 "Crystal Structure Of Rat Heme Oxygenase-1-heme Bound To No" 100.00 267 99.57 99.57 6.07e-169 PDB 1J2C "Crystal Structure Of Rat Heme Oxygenase-1 In Complex With Biliverdin Ixalpha-Iron Cluster" 100.00 267 99.57 99.57 6.07e-169 PDB 1UBB "Crystal Structure Of Rat Ho-1 In Complex With Ferrous Heme" 100.00 267 99.57 99.57 6.07e-169 PDB 1ULX "Partially Photolyzed Structure Of Co-bound Heme-heme Oxygenase Complex" 100.00 267 99.57 99.57 6.07e-169 PDB 1VGI "Crystal Structure Of Xenon Bound Rat Heme-heme Oxygenase-1 Complex" 100.00 267 99.57 99.57 6.07e-169 PDB 2DY5 "Crystal Structure Of Rat Heme Oxygenase-1 In Complex With Heme And 2-[2-(4-Chlorophenyl)ethyl]-2-[(1h-Imidazol-1-Yl) Methyl]-1," 100.00 267 99.57 99.57 6.07e-169 PDB 2E7E "Bent-Binding Of Cyanide To The Heme Iron In Rat Heme Oxygenase-1" 100.00 267 99.57 99.57 6.07e-169 PDB 2ZVU "Crystal Structure Of Rat Heme Oxygenase-1 In Complex With Ferrous Verdoheme" 100.00 267 99.57 99.57 6.07e-169 PDB 3I9T "Crystal Structure Of The Rat Heme Oxygenase (Ho-1) In Comple Heme Binding Dithiothreitol (Dtt)" 100.00 263 99.57 99.57 1.06e-168 PDB 3I9U "Crystal Structure Of The Rat Heme Oxygenase (Ho-1) In Comple Heme Binding Dithioerythritol (Dte)" 100.00 263 99.57 99.57 1.06e-168 PDB 3WKT "Complex Structure Of An Open Form Of Nadph-cytochrome P450 Reductase And Heme Oxygenase-1" 100.00 267 99.57 99.57 6.07e-169 PDB 4G7L "Crystal Structure Of Rat Heme Oxygenase-1 In Complex With Heme And O2" 100.00 267 99.57 99.57 6.07e-169 PDB 4G7P "Rat Heme Oxygenase-1 In Complex With Heme And Co With 1 Hr Illumination At 100 K: Laser Off" 100.00 267 99.57 99.57 6.07e-169 PDB 4G7T "Rat Heme Oxygenase-1 In Complex With Heme And Co With 1 Hr Illumination: Laser On" 100.00 267 99.57 99.57 6.07e-169 PDB 4G7U "Rat Heme Oxygenase-1 In Complex With Heme And Co With 16 Hr Illumination: Laser Off" 100.00 267 99.57 99.57 6.07e-169 PDB 4G8P "Rat Heme Oxygenase-1 In Complex With Heme And Co With 16 Hr Illumination: Laser On" 100.00 267 99.57 99.57 6.07e-169 PDB 4G8U "Rat Heme Oxygenase-1 In Complex With Heme And O2 With 13 Hr Illumination: Laser Off" 100.00 267 99.57 99.57 6.07e-169 PDB 4G8W "Rat Heme Oxygenase-1 In Complex With Heme And O2 With 13 Hr Illumination: Laser On" 100.00 267 99.57 99.57 6.07e-169 PDB 4G98 "Rat Heme Oxygenase-1 In Complex With Heme And Co At 100k" 100.00 267 99.57 99.57 6.07e-169 PDB 4G99 "Rat Heme Oxygenase-1 In Complex With Heme And Co At 100 K After Warming To 160 K" 100.00 267 99.57 99.57 6.07e-169 PDB 4MEC "Crystal Structure Of Rat Heme Oxygenase-1 In Complex With Zn(ii)- Protoporphyrin Ix" 100.00 232 99.57 99.57 1.06e-168 GB AAA41346 "heme oxygenase [Rattus norvegicus]" 100.00 289 99.57 99.57 1.28e-168 GB AAH91164 "Heme oxygenase (decycling) 1 [Rattus norvegicus]" 100.00 289 99.57 99.57 1.28e-168 GB ADD84876 "heme oxygenase 1, partial [Nannospalax ehrenbergi]" 93.10 230 97.69 98.61 1.08e-152 GB EDL87376 "heme oxygenase (decycling) 1 [Rattus norvegicus]" 100.00 289 99.57 99.57 1.28e-168 REF NP_036712 "heme oxygenase 1 [Rattus norvegicus]" 100.00 289 99.57 99.57 1.28e-168 SP P06762 "RecName: Full=Heme oxygenase 1; Short=HO-1; AltName: Full=HSP32" 100.00 289 99.57 99.57 1.28e-168 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HO-1_F79A Rat 10116 Eukaryota Metazoa Rattus norvegicus 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 $HO-1_F79A 'recombinant technology' . Escherichia coli BL21(DE3) pET21a 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 $HO-1_F79A 1.1 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' 'potassium phosphate' 50 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version . loop_ _Vendor _Address _Electronic_address 'RIKEN, Naohiro Kobayashi' . . stop_ loop_ _Task 'automated peak assignment' 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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 pH 7 . 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 DSS C 13 'methyl protons' ppm 0.00 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D HN(CA)CO' '3D HN(CO)CACB' '3D 1H-15N NOESY' 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 HO-1_F79A _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 2 2 GLU C C 175.951 0.300 1 2 2 2 GLU CA C 55.922 0.300 1 3 2 2 GLU CB C 29.625 0.300 1 4 3 3 ARG H H 8.455 0.030 1 5 3 3 ARG C C 174.167 0.300 1 6 3 3 ARG CA C 53.632 0.300 1 7 3 3 ARG CB C 29.374 0.300 1 8 3 3 ARG N N 123.811 0.300 1 9 4 4 PRO C C 176.819 0.300 1 10 4 4 PRO CA C 62.806 0.300 1 11 4 4 PRO CB C 31.278 0.300 1 12 5 5 GLN H H 8.405 0.030 1 13 5 5 GLN C C 176.067 0.300 1 14 5 5 GLN CA C 55.444 0.300 1 15 5 5 GLN CB C 28.468 0.300 1 16 5 5 GLN N N 121.273 0.300 1 17 6 6 LEU H H 8.213 0.030 1 18 6 6 LEU C C 177.248 0.300 1 19 6 6 LEU CA C 54.873 0.300 1 20 6 6 LEU CB C 41.463 0.300 1 21 6 6 LEU N N 123.937 0.300 1 22 7 7 ASP H H 8.301 0.030 1 23 7 7 ASP C C 176.601 0.300 1 24 7 7 ASP CA C 54.150 0.300 1 25 7 7 ASP CB C 40.682 0.300 1 26 7 7 ASP N N 121.531 0.300 1 27 8 8 SER H H 8.162 0.030 1 28 8 8 SER C C 174.942 0.300 1 29 8 8 SER CA C 58.582 0.300 1 30 8 8 SER CB C 63.540 0.300 1 31 8 8 SER N N 116.411 0.300 1 32 9 9 MET H H 8.241 0.030 1 33 9 9 MET C C 176.448 0.300 1 34 9 9 MET CA C 55.436 0.300 1 35 9 9 MET CB C 32.013 0.300 1 36 9 9 MET N N 121.916 0.300 1 37 10 10 SER H H 8.175 0.030 1 38 10 10 SER C C 174.329 0.300 1 39 10 10 SER CA C 58.226 0.300 1 40 10 10 SER CB C 63.530 0.300 1 41 10 10 SER N N 116.889 0.300 1 42 11 11 GLN H H 8.145 0.030 1 43 11 11 GLN C C 175.645 0.300 1 44 11 11 GLN CA C 55.148 0.300 1 45 11 11 GLN CB C 29.352 0.300 1 46 11 11 GLN N N 123.026 0.300 1 47 12 12 ASP H H 8.474 0.030 1 48 12 12 ASP C C 176.938 0.300 1 49 12 12 ASP CA C 54.013 0.300 1 50 12 12 ASP CB C 40.594 0.300 1 51 12 12 ASP N N 124.172 0.300 1 52 13 13 LEU H H 8.914 0.030 1 53 13 13 LEU C C 178.173 0.300 1 54 13 13 LEU CA C 57.968 0.300 1 55 13 13 LEU CB C 40.331 0.300 1 56 13 13 LEU N N 126.739 0.300 1 57 14 14 SER H H 9.573 0.030 1 58 14 14 SER C C 176.889 0.300 1 59 14 14 SER CA C 62.300 0.300 1 60 14 14 SER CB C 61.409 0.300 1 61 14 14 SER N N 114.053 0.300 1 62 15 15 GLU H H 7.344 0.030 1 63 15 15 GLU C C 178.449 0.300 1 64 15 15 GLU CA C 57.869 0.300 1 65 15 15 GLU CB C 28.599 0.300 1 66 15 15 GLU N N 123.953 0.300 1 67 16 16 ALA H H 8.219 0.030 1 68 16 16 ALA C C 181.407 0.300 1 69 16 16 ALA CA C 54.611 0.300 1 70 16 16 ALA CB C 17.077 0.300 1 71 16 16 ALA N N 124.213 0.300 1 72 17 17 LEU H H 8.513 0.030 1 73 17 17 LEU C C 178.912 0.300 1 74 17 17 LEU CA C 57.779 0.300 1 75 17 17 LEU CB C 39.739 0.300 1 76 17 17 LEU N N 118.767 0.300 1 77 18 18 LYS H H 7.442 0.030 1 78 18 18 LYS C C 179.064 0.300 1 79 18 18 LYS CA C 59.240 0.300 1 80 18 18 LYS CB C 31.376 0.300 1 81 18 18 LYS N N 122.198 0.300 1 82 19 19 GLU H H 8.060 0.030 1 83 19 19 GLU C C 179.137 0.300 1 84 19 19 GLU CA C 58.449 0.300 1 85 19 19 GLU CB C 28.599 0.300 1 86 19 19 GLU N N 118.466 0.300 1 87 20 20 ALA H H 7.969 0.030 1 88 20 20 ALA C C 179.490 0.300 1 89 20 20 ALA CA C 54.123 0.300 1 90 20 20 ALA CB C 18.760 0.300 1 91 20 20 ALA N N 120.153 0.300 1 92 21 21 THR H H 7.409 0.030 1 93 21 21 THR C C 175.073 0.300 1 94 21 21 THR CA C 61.884 0.300 1 95 21 21 THR CB C 68.899 0.300 1 96 21 21 THR N N 104.094 0.300 1 97 22 22 LYS H H 7.244 0.030 1 98 22 22 LYS C C 178.257 0.300 1 99 22 22 LYS CA C 59.434 0.300 1 100 22 22 LYS CB C 31.523 0.300 1 101 22 22 LYS N N 123.028 0.300 1 102 23 23 GLU H H 7.997 0.030 1 103 23 23 GLU C C 178.925 0.300 1 104 23 23 GLU CA C 58.642 0.300 1 105 23 23 GLU CB C 28.797 0.300 1 106 23 23 GLU N N 117.303 0.300 1 107 24 24 VAL H H 7.630 0.030 1 108 24 24 VAL C C 176.738 0.300 1 109 24 24 VAL CA C 62.968 0.300 1 110 24 24 VAL CB C 30.860 0.300 1 111 24 24 VAL N N 115.313 0.300 1 112 25 25 HIS H H 8.145 0.030 1 113 25 25 HIS C C 177.093 0.300 1 114 25 25 HIS CA C 58.379 0.300 1 115 25 25 HIS CB C 29.471 0.300 1 116 25 25 HIS N N 122.877 0.300 1 117 26 26 ILE H H 7.701 0.030 1 118 26 26 ILE CA C 63.074 0.300 1 119 26 26 ILE CB C 37.367 0.300 1 120 26 26 ILE N N 120.447 0.300 1 121 27 27 ARG C C 178.773 0.300 1 122 27 27 ARG CA C 58.150 0.300 1 123 27 27 ARG CB C 29.273 0.300 1 124 28 28 ALA H H 8.125 0.030 1 125 28 28 ALA C C 179.801 0.300 1 126 28 28 ALA CA C 54.527 0.300 1 127 28 28 ALA CB C 17.927 0.300 1 128 28 28 ALA N N 123.156 0.300 1 129 29 29 GLU C C 177.083 0.300 1 130 29 29 GLU CA C 58.137 0.300 1 131 29 29 GLU CB C 28.658 0.300 1 132 30 30 ASN H H 7.630 0.030 1 133 30 30 ASN C C 174.907 0.300 1 134 30 30 ASN CA C 52.823 0.300 1 135 30 30 ASN CB C 38.754 0.300 1 136 30 30 ASN N N 115.468 0.300 1 137 31 31 SER H H 7.446 0.030 1 138 31 31 SER C C 174.625 0.300 1 139 31 31 SER CA C 57.690 0.300 1 140 31 31 SER CB C 63.047 0.300 1 141 31 31 SER N N 116.722 0.300 1 142 32 32 GLU H H 8.658 0.030 1 143 32 32 GLU C C 177.789 0.300 1 144 32 32 GLU CA C 59.803 0.300 1 145 32 32 GLU CB C 29.551 0.300 1 146 32 32 GLU N N 128.211 0.300 1 147 33 33 PHE H H 8.694 0.030 1 148 33 33 PHE CA C 61.281 0.300 1 149 33 33 PHE CB C 39.610 0.300 1 150 33 33 PHE N N 118.703 0.300 1 151 34 34 MET H H 7.790 0.030 1 152 34 34 MET CA C 57.974 0.300 1 153 34 34 MET CB C 28.242 0.300 1 154 34 34 MET N N 118.470 0.300 1 155 35 35 ARG C C 179.507 0.300 1 156 35 35 ARG CA C 58.889 0.300 1 157 35 35 ARG CB C 29.115 0.300 1 158 36 36 ASN H H 8.355 0.030 1 159 36 36 ASN C C 178.046 0.300 1 160 36 36 ASN CA C 55.283 0.300 1 161 36 36 ASN CB C 36.375 0.300 1 162 36 36 ASN N N 118.691 0.300 1 163 37 37 PHE H H 8.480 0.030 1 164 37 37 PHE C C 178.103 0.300 1 165 37 37 PHE CA C 61.162 0.300 1 166 37 37 PHE CB C 38.081 0.300 1 167 37 37 PHE N N 124.331 0.300 1 168 38 38 GLN H H 7.995 0.030 1 169 38 38 GLN C C 176.932 0.300 1 170 38 38 GLN CA C 58.013 0.300 1 171 38 38 GLN CB C 27.638 0.300 1 172 38 38 GLN N N 116.104 0.300 1 173 39 39 LYS H H 7.254 0.030 1 174 39 39 LYS C C 176.454 0.300 1 175 39 39 LYS CA C 55.287 0.300 1 176 39 39 LYS CB C 32.373 0.300 1 177 39 39 LYS N N 115.170 0.300 1 178 40 40 GLY H H 7.899 0.030 1 179 40 40 GLY C C 173.671 0.300 1 180 40 40 GLY CA C 45.511 0.300 1 181 40 40 GLY N N 109.089 0.300 1 182 41 41 GLN H H 8.084 0.030 1 183 41 41 GLN C C 174.398 0.300 1 184 41 41 GLN CA C 53.674 0.300 1 185 41 41 GLN CB C 27.341 0.300 1 186 41 41 GLN N N 120.988 0.300 1 187 42 42 VAL H H 7.094 0.030 1 188 42 42 VAL C C 173.756 0.300 1 189 42 42 VAL CA C 59.029 0.300 1 190 42 42 VAL CB C 33.757 0.300 1 191 42 42 VAL N N 116.121 0.300 1 192 43 43 SER H H 8.598 0.030 1 193 43 43 SER C C 174.663 0.300 1 194 43 43 SER CA C 56.215 0.300 1 195 43 43 SER CB C 65.773 0.300 1 196 43 43 SER N N 119.754 0.300 1 197 44 44 ARG H H 8.986 0.030 1 198 44 44 ARG C C 178.048 0.300 1 199 44 44 ARG CA C 60.137 0.300 1 200 44 44 ARG CB C 30.107 0.300 1 201 44 44 ARG N N 121.987 0.300 1 202 45 45 GLU H H 8.470 0.030 1 203 45 45 GLU C C 179.665 0.300 1 204 45 45 GLU CA C 59.469 0.300 1 205 45 45 GLU CB C 28.083 0.300 1 206 45 45 GLU N N 115.926 0.300 1 207 46 46 GLY H H 8.235 0.030 1 208 46 46 GLY C C 174.387 0.300 1 209 46 46 GLY CA C 47.441 0.300 1 210 46 46 GLY N N 108.853 0.300 1 211 47 47 PHE H H 8.862 0.030 1 212 47 47 PHE C C 177.327 0.300 1 213 47 47 PHE CA C 62.177 0.300 1 214 47 47 PHE CB C 39.707 0.300 1 215 47 47 PHE N N 123.872 0.300 1 216 48 48 LYS H H 8.083 0.030 1 217 48 48 LYS C C 178.647 0.300 1 218 48 48 LYS CA C 59.662 0.300 1 219 48 48 LYS CB C 30.503 0.300 1 220 48 48 LYS N N 115.820 0.300 1 221 49 49 LEU H H 7.211 0.030 1 222 49 49 LEU C C 179.089 0.300 1 223 49 49 LEU CA C 57.922 0.300 1 224 49 49 LEU CB C 41.334 0.300 1 225 49 49 LEU N N 122.069 0.300 1 226 50 50 VAL H H 7.776 0.030 1 227 50 50 VAL C C 177.626 0.300 1 228 50 50 VAL CA C 65.800 0.300 1 229 50 50 VAL CB C 30.464 0.300 1 230 50 50 VAL N N 120.285 0.300 1 231 51 51 MET H H 7.896 0.030 1 232 51 51 MET C C 178.585 0.300 1 233 51 51 MET CA C 56.328 0.300 1 234 51 51 MET CB C 28.294 0.300 1 235 51 51 MET N N 116.968 0.300 1 236 52 52 ALA H H 8.062 0.030 1 237 52 52 ALA C C 179.312 0.300 1 238 52 52 ALA CA C 54.352 0.300 1 239 52 52 ALA CB C 17.539 0.300 1 240 52 52 ALA N N 121.628 0.300 1 241 53 53 SER H H 7.478 0.030 1 242 53 53 SER C C 176.294 0.300 1 243 53 53 SER CA C 63.039 0.300 1 244 53 53 SER CB C 61.727 0.300 1 245 53 53 SER N N 113.678 0.300 1 246 54 54 LEU H H 8.466 0.030 1 247 54 54 LEU C C 178.790 0.300 1 248 54 54 LEU CA C 57.658 0.300 1 249 54 54 LEU CB C 39.152 0.300 1 250 54 54 LEU N N 120.654 0.300 1 251 55 55 TYR H H 8.434 0.030 1 252 55 55 TYR C C 177.801 0.300 1 253 55 55 TYR CA C 62.459 0.300 1 254 55 55 TYR CB C 35.740 0.300 1 255 55 55 TYR N N 121.300 0.300 1 256 56 56 HIS H H 7.410 0.030 1 257 56 56 HIS C C 178.981 0.300 1 258 56 56 HIS CA C 59.609 0.300 1 259 56 56 HIS CB C 30.742 0.300 1 260 56 56 HIS N N 121.337 0.300 1 261 57 57 ILE H H 7.921 0.030 1 262 57 57 ILE C C 176.808 0.300 1 263 57 57 ILE CA C 65.378 0.300 1 264 57 57 ILE CB C 37.798 0.300 1 265 57 57 ILE N N 120.763 0.300 1 266 58 58 TYR H H 9.182 0.030 1 267 58 58 TYR C C 178.890 0.300 1 268 58 58 TYR CA C 63.760 0.300 1 269 58 58 TYR CB C 36.573 0.300 1 270 58 58 TYR N N 117.620 0.300 1 271 59 59 THR H H 7.706 0.030 1 272 59 59 THR C C 176.271 0.300 1 273 59 59 THR CA C 68.071 0.300 1 274 59 59 THR CB C 67.241 0.300 1 275 59 59 THR N N 116.446 0.300 1 276 60 60 ALA H H 7.134 0.030 1 277 60 60 ALA C C 178.387 0.300 1 278 60 60 ALA CA C 54.688 0.300 1 279 60 60 ALA CB C 19.183 0.300 1 280 60 60 ALA N N 122.922 0.300 1 281 61 61 LEU H H 8.459 0.030 1 282 61 61 LEU C C 178.272 0.300 1 283 61 61 LEU CA C 57.776 0.300 1 284 61 61 LEU CB C 41.404 0.300 1 285 61 61 LEU N N 118.440 0.300 1 286 62 62 GLU H H 8.749 0.030 1 287 62 62 GLU C C 179.520 0.300 1 288 62 62 GLU CA C 59.511 0.300 1 289 62 62 GLU CB C 26.639 0.300 1 290 62 62 GLU N N 116.639 0.300 1 291 63 63 GLU H H 8.094 0.030 1 292 63 63 GLU C C 180.051 0.300 1 293 63 63 GLU CA C 59.398 0.300 1 294 63 63 GLU CB C 29.154 0.300 1 295 63 63 GLU N N 123.172 0.300 1 296 64 64 GLU H H 7.706 0.030 1 297 64 64 GLU C C 180.146 0.300 1 298 64 64 GLU CA C 57.236 0.300 1 299 64 64 GLU CB C 28.004 0.300 1 300 64 64 GLU N N 118.428 0.300 1 301 67 67 ARG C C 177.789 0.300 1 302 67 67 ARG CA C 58.502 0.300 1 303 67 67 ARG CB C 30.146 0.300 1 304 68 68 ASN H H 7.402 0.030 1 305 68 68 ASN CA C 54.176 0.300 1 306 68 68 ASN CB C 40.620 0.300 1 307 68 68 ASN N N 115.393 0.300 1 308 84 84 HIS H H 7.405 0.030 1 309 84 84 HIS C C 179.096 0.300 1 310 84 84 HIS CA C 58.572 0.300 1 311 84 84 HIS N N 117.966 0.300 1 312 85 85 ARG C C 177.407 0.300 1 313 85 85 ARG CA C 55.266 0.300 1 314 86 86 ARG H H 9.728 0.030 1 315 86 86 ARG C C 177.363 0.300 1 316 86 86 ARG CA C 61.650 0.300 1 317 86 86 ARG CB C 28.797 0.300 1 318 86 86 ARG N N 124.630 0.300 1 319 87 87 ALA H H 8.391 0.030 1 320 87 87 ALA C C 180.858 0.300 1 321 87 87 ALA CA C 54.931 0.300 1 322 87 87 ALA CB C 16.697 0.300 1 323 87 87 ALA N N 119.480 0.300 1 324 88 88 ALA H H 7.750 0.030 1 325 88 88 ALA C C 179.358 0.300 1 326 88 88 ALA CA C 54.194 0.300 1 327 88 88 ALA CB C 16.776 0.300 1 328 88 88 ALA N N 122.773 0.300 1 329 89 89 LEU H H 8.382 0.030 1 330 89 89 LEU C C 179.192 0.300 1 331 89 89 LEU CA C 57.861 0.300 1 332 89 89 LEU CB C 41.892 0.300 1 333 89 89 LEU N N 117.713 0.300 1 334 90 90 GLU H H 8.654 0.030 1 335 90 90 GLU C C 179.803 0.300 1 336 90 90 GLU CA C 59.531 0.300 1 337 90 90 GLU CB C 28.498 0.300 1 338 90 90 GLU N N 120.280 0.300 1 339 91 91 GLN H H 7.387 0.030 1 340 91 91 GLN C C 179.632 0.300 1 341 91 91 GLN CA C 58.520 0.300 1 342 91 91 GLN CB C 27.210 0.300 1 343 91 91 GLN N N 119.642 0.300 1 344 92 92 ASP H H 8.406 0.030 1 345 92 92 ASP C C 178.879 0.300 1 346 92 92 ASP CA C 57.915 0.300 1 347 92 92 ASP CB C 39.044 0.300 1 348 92 92 ASP N N 123.042 0.300 1 349 93 93 MET H H 8.907 0.030 1 350 93 93 MET C C 178.463 0.300 1 351 93 93 MET CA C 56.972 0.300 1 352 93 93 MET CB C 33.956 0.300 1 353 93 93 MET N N 122.059 0.300 1 354 94 94 ALA H H 6.784 0.030 1 355 94 94 ALA C C 180.877 0.300 1 356 94 94 ALA CA C 53.424 0.300 1 357 94 94 ALA CB C 16.523 0.300 1 358 94 94 ALA N N 121.315 0.300 1 359 95 95 PHE H H 7.524 0.030 1 360 95 95 PHE C C 177.522 0.300 1 361 95 95 PHE CA C 61.257 0.300 1 362 95 95 PHE CB C 38.136 0.300 1 363 95 95 PHE N N 119.698 0.300 1 364 96 96 TRP H H 8.849 0.030 1 365 96 96 TRP HE1 H 11.294 0.030 1 366 96 96 TRP C C 177.655 0.300 1 367 96 96 TRP CA C 59.627 0.300 1 368 96 96 TRP CB C 31.297 0.300 1 369 96 96 TRP N N 118.528 0.300 1 370 96 96 TRP NE1 N 130.678 0.300 1 371 97 97 TYR H H 9.152 0.030 1 372 97 97 TYR C C 176.822 0.300 1 373 97 97 TYR CA C 58.390 0.300 1 374 97 97 TYR CB C 39.241 0.300 1 375 97 97 TYR N N 114.387 0.300 1 376 98 98 GLY H H 7.275 0.030 1 377 98 98 GLY C C 171.809 0.300 1 378 98 98 GLY CA C 45.383 0.300 1 379 98 98 GLY N N 111.217 0.300 1 380 99 99 PRO C C 178.475 0.300 1 381 99 99 PRO CA C 64.170 0.300 1 382 99 99 PRO CB C 31.094 0.300 1 383 100 100 HIS H H 8.679 0.030 1 384 100 100 HIS C C 176.027 0.300 1 385 100 100 HIS CA C 53.809 0.300 1 386 100 100 HIS CB C 26.860 0.300 1 387 100 100 HIS N N 118.881 0.300 1 388 101 101 TRP H H 7.285 0.030 1 389 101 101 TRP HE1 H 10.048 0.030 1 390 101 101 TRP C C 177.031 0.300 1 391 101 101 TRP CA C 58.936 0.300 1 392 101 101 TRP CB C 28.495 0.300 1 393 101 101 TRP N N 119.904 0.300 1 394 101 101 TRP NE1 N 130.906 0.300 1 395 102 102 GLN H H 7.725 0.030 1 396 102 102 GLN C C 177.927 0.300 1 397 102 102 GLN CA C 60.084 0.300 1 398 102 102 GLN CB C 26.248 0.300 1 399 102 102 GLN N N 121.654 0.300 1 400 103 103 GLU H H 7.434 0.030 1 401 103 103 GLU C C 176.204 0.300 1 402 103 103 GLU CA C 56.249 0.300 1 403 103 103 GLU CB C 29.375 0.300 1 404 103 103 GLU N N 114.787 0.300 1 405 104 104 ALA H H 7.509 0.030 1 406 104 104 ALA C C 178.563 0.300 1 407 104 104 ALA CA C 52.276 0.300 1 408 104 104 ALA CB C 21.457 0.300 1 409 104 104 ALA N N 121.909 0.300 1 410 105 105 ILE H H 7.508 0.030 1 411 105 105 ILE C C 174.028 0.300 1 412 105 105 ILE CA C 60.190 0.300 1 413 105 105 ILE CB C 37.367 0.300 1 414 105 105 ILE N N 113.546 0.300 1 415 106 106 PRO C C 176.863 0.300 1 416 106 106 PRO CA C 62.160 0.300 1 417 106 106 PRO CB C 31.813 0.300 1 418 107 107 TYR H H 8.796 0.030 1 419 107 107 TYR C C 175.315 0.300 1 420 107 107 TYR CA C 52.716 0.300 1 421 107 107 TYR CB C 36.296 0.300 1 422 107 107 TYR N N 125.217 0.300 1 423 108 108 THR H H 8.707 0.030 1 424 108 108 THR C C 173.435 0.300 1 425 108 108 THR CA C 61.843 0.300 1 426 108 108 THR CB C 65.773 0.300 1 427 108 108 THR N N 118.046 0.300 1 428 109 109 PRO C C 179.429 0.300 1 429 109 109 PRO CA C 66.380 0.300 1 430 109 109 PRO CB C 30.781 0.300 1 431 110 110 ALA H H 10.686 0.030 1 432 110 110 ALA C C 181.512 0.300 1 433 110 110 ALA CA C 54.914 0.300 1 434 110 110 ALA CB C 16.617 0.300 1 435 110 110 ALA N N 123.011 0.300 1 436 111 111 THR H H 7.652 0.030 1 437 111 111 THR C C 176.540 0.300 1 438 111 111 THR CA C 67.453 0.300 1 439 111 111 THR CB C 66.646 0.300 1 440 111 111 THR N N 120.202 0.300 1 441 112 112 GLN H H 8.436 0.030 1 442 112 112 GLN C C 179.242 0.300 1 443 112 112 GLN CA C 58.459 0.300 1 444 112 112 GLN CB C 26.767 0.300 1 445 112 112 GLN N N 122.534 0.300 1 446 113 113 HIS H H 8.223 0.030 1 447 113 113 HIS C C 176.584 0.300 1 448 113 113 HIS CA C 57.715 0.300 1 449 113 113 HIS CB C 29.014 0.300 1 450 113 113 HIS N N 118.985 0.300 1 451 114 114 TYR H H 7.590 0.030 1 452 114 114 TYR C C 179.026 0.300 1 453 114 114 TYR CA C 58.889 0.300 1 454 114 114 TYR CB C 37.803 0.300 1 455 114 114 TYR N N 123.583 0.300 1 456 115 115 VAL H H 8.602 0.030 1 457 115 115 VAL C C 177.238 0.300 1 458 115 115 VAL CA C 67.295 0.300 1 459 115 115 VAL CB C 31.337 0.300 1 460 115 115 VAL N N 120.654 0.300 1 461 116 116 LYS H H 8.410 0.030 1 462 116 116 LYS C C 179.906 0.300 1 463 116 116 LYS CA C 59.451 0.300 1 464 116 116 LYS CB C 31.376 0.300 1 465 116 116 LYS N N 118.759 0.300 1 466 117 117 ARG H H 7.670 0.030 1 467 117 117 ARG C C 178.097 0.300 1 468 117 117 ARG CA C 56.846 0.300 1 469 117 117 ARG CB C 28.032 0.300 1 470 117 117 ARG N N 119.923 0.300 1 471 118 118 LEU H H 7.792 0.030 1 472 118 118 LEU C C 179.332 0.300 1 473 118 118 LEU CA C 57.599 0.300 1 474 118 118 LEU CB C 40.664 0.300 1 475 118 118 LEU N N 118.910 0.300 1 476 119 119 HIS H H 7.954 0.030 1 477 119 119 HIS C C 177.924 0.300 1 478 119 119 HIS CA C 57.846 0.300 1 479 119 119 HIS CB C 27.373 0.300 1 480 119 119 HIS N N 115.103 0.300 1 481 120 120 GLU H H 8.464 0.030 1 482 120 120 GLU C C 180.175 0.300 1 483 120 120 GLU CA C 59.258 0.300 1 484 120 120 GLU CB C 29.194 0.300 1 485 120 120 GLU N N 123.757 0.300 1 486 121 121 VAL H H 8.661 0.030 1 487 121 121 VAL C C 178.839 0.300 1 488 121 121 VAL CA C 65.326 0.300 1 489 121 121 VAL CB C 30.384 0.300 1 490 121 121 VAL N N 117.839 0.300 1 491 122 122 GLY H H 8.216 0.030 1 492 122 122 GLY C C 175.175 0.300 1 493 122 122 GLY CA C 46.704 0.300 1 494 122 122 GLY N N 106.790 0.300 1 495 123 123 GLY H H 7.549 0.030 1 496 123 123 GLY C C 175.276 0.300 1 497 123 123 GLY CA C 45.626 0.300 1 498 123 123 GLY N N 103.073 0.300 1 499 124 124 THR H H 7.445 0.030 1 500 124 124 THR C C 173.764 0.300 1 501 124 124 THR CA C 62.669 0.300 1 502 124 124 THR CB C 70.693 0.300 1 503 124 124 THR N N 111.043 0.300 1 504 125 125 HIS H H 8.324 0.030 1 505 125 125 HIS C C 172.603 0.300 1 506 125 125 HIS CA C 53.437 0.300 1 507 125 125 HIS N N 120.079 0.300 1 508 126 126 PRO C C 178.126 0.300 1 509 126 126 PRO CA C 65.128 0.300 1 510 127 127 GLU H H 10.625 0.030 1 511 127 127 GLU C C 176.378 0.300 1 512 127 127 GLU CA C 58.572 0.300 1 513 127 127 GLU CB C 26.417 0.300 1 514 127 127 GLU N N 123.306 0.300 1 515 128 128 LEU H H 8.450 0.030 1 516 128 128 LEU CA C 54.952 0.300 1 517 128 128 LEU N N 116.348 0.300 1 518 131 131 ALA H H 7.029 0.030 1 519 131 131 ALA C C 179.918 0.300 1 520 131 131 ALA CA C 54.739 0.300 1 521 131 131 ALA CB C 18.403 0.300 1 522 131 131 ALA N N 120.526 0.300 1 523 132 132 HIS H H 7.148 0.030 1 524 132 132 HIS C C 177.744 0.300 1 525 132 132 HIS CA C 60.084 0.300 1 526 132 132 HIS CB C 31.971 0.300 1 527 132 132 HIS N N 117.379 0.300 1 528 133 133 ALA H H 8.754 0.030 1 529 133 133 ALA C C 178.390 0.300 1 530 133 133 ALA CA C 55.002 0.300 1 531 133 133 ALA CB C 17.373 0.300 1 532 133 133 ALA N N 123.374 0.300 1 533 134 134 TYR H H 8.338 0.030 1 534 134 134 TYR C C 176.995 0.300 1 535 134 134 TYR CA C 61.632 0.300 1 536 134 134 TYR CB C 38.319 0.300 1 537 134 134 TYR N N 117.728 0.300 1 538 135 135 THR H H 7.374 0.030 1 539 135 135 THR C C 176.193 0.300 1 540 135 135 THR CA C 65.905 0.300 1 541 135 135 THR CB C 68.657 0.300 1 542 135 135 THR N N 111.468 0.300 1 543 136 136 ARG H H 7.234 0.030 1 544 136 136 ARG C C 175.887 0.300 1 545 136 136 ARG CA C 58.857 0.300 1 546 136 136 ARG CB C 30.195 0.300 1 547 136 136 ARG N N 119.220 0.300 1 548 137 137 TYR C C 178.611 0.300 1 549 138 138 LEU H H 7.020 0.030 1 550 138 138 LEU C C 180.002 0.300 1 551 138 138 LEU CA C 57.481 0.300 1 552 138 138 LEU N N 113.593 0.300 1 553 139 139 GLY H H 6.941 0.030 1 554 139 139 GLY C C 176.530 0.300 1 555 139 139 GLY CA C 46.895 0.300 1 556 139 139 GLY N N 107.458 0.300 1 557 141 141 LEU C C 179.029 0.300 1 558 142 142 SER H H 7.610 0.030 1 559 142 142 SER CA C 61.157 0.300 1 560 142 142 SER N N 114.041 0.300 1 561 143 143 GLY H H 8.254 0.030 1 562 143 143 GLY C C 176.298 0.300 1 563 143 143 GLY CA C 45.529 0.300 1 564 143 143 GLY N N 109.179 0.300 1 565 144 144 GLY H H 7.997 0.030 1 566 144 144 GLY C C 174.579 0.300 1 567 144 144 GLY CA C 47.539 0.300 1 568 144 144 GLY N N 108.796 0.300 1 569 145 145 GLN H H 8.287 0.030 1 570 145 145 GLN C C 178.495 0.300 1 571 145 145 GLN CA C 58.326 0.300 1 572 145 145 GLN CB C 27.845 0.300 1 573 145 145 GLN N N 119.500 0.300 1 574 146 146 VAL H H 7.573 0.030 1 575 146 146 VAL C C 177.778 0.300 1 576 146 146 VAL CA C 64.956 0.300 1 577 146 146 VAL CB C 31.336 0.300 1 578 146 146 VAL N N 119.416 0.300 1 579 147 147 LEU H H 7.589 0.030 1 580 147 147 LEU C C 178.304 0.300 1 581 147 147 LEU CA C 57.552 0.300 1 582 147 147 LEU CB C 40.580 0.300 1 583 147 147 LEU N N 120.522 0.300 1 584 148 148 LYS H H 7.963 0.030 1 585 148 148 LYS C C 177.467 0.300 1 586 148 148 LYS CA C 59.873 0.300 1 587 148 148 LYS CB C 31.694 0.300 1 588 148 148 LYS N N 118.078 0.300 1 589 149 149 LYS H H 7.223 0.030 1 590 149 149 LYS C C 179.688 0.300 1 591 149 149 LYS CA C 58.642 0.300 1 592 149 149 LYS CB C 31.575 0.300 1 593 149 149 LYS N N 116.666 0.300 1 594 150 150 ILE H H 7.601 0.030 1 595 150 150 ILE C C 178.547 0.300 1 596 150 150 ILE CA C 63.867 0.300 1 597 150 150 ILE CB C 37.528 0.300 1 598 150 150 ILE N N 120.230 0.300 1 599 151 151 ALA H H 8.773 0.030 1 600 151 151 ALA C C 179.077 0.300 1 601 151 151 ALA CA C 54.766 0.300 1 602 151 151 ALA CB C 17.377 0.300 1 603 151 151 ALA N N 123.378 0.300 1 604 152 152 GLN H H 8.054 0.030 1 605 152 152 GLN C C 177.978 0.300 1 606 152 152 GLN CA C 59.255 0.300 1 607 152 152 GLN CB C 28.053 0.300 1 608 152 152 GLN N N 115.986 0.300 1 609 153 153 LYS H H 7.159 0.030 1 610 153 153 LYS C C 179.588 0.300 1 611 153 153 LYS CA C 57.846 0.300 1 612 153 153 LYS CB C 31.881 0.300 1 613 153 153 LYS N N 116.846 0.300 1 614 154 154 ALA H H 8.725 0.030 1 615 154 154 ALA C C 179.889 0.300 1 616 154 154 ALA CA C 54.659 0.300 1 617 154 154 ALA CB C 18.394 0.300 1 618 154 154 ALA N N 122.719 0.300 1 619 155 155 MET H H 7.831 0.030 1 620 155 155 MET C C 174.133 0.300 1 621 155 155 MET CA C 54.921 0.300 1 622 155 155 MET CB C 33.387 0.300 1 623 155 155 MET N N 112.782 0.300 1 624 156 156 ALA H H 7.567 0.030 1 625 156 156 ALA C C 176.626 0.300 1 626 156 156 ALA CA C 52.380 0.300 1 627 156 156 ALA CB C 15.566 0.300 1 628 156 156 ALA N N 123.298 0.300 1 629 157 157 LEU H H 7.972 0.030 1 630 157 157 LEU C C 175.100 0.300 1 631 157 157 LEU CA C 52.608 0.300 1 632 157 157 LEU CB C 40.632 0.300 1 633 157 157 LEU N N 119.585 0.300 1 634 159 159 SER C C 174.852 0.300 1 635 159 159 SER CA C 60.085 0.300 1 636 159 159 SER CB C 62.679 0.300 1 637 160 160 SER H H 7.601 0.030 1 638 160 160 SER C C 176.157 0.300 1 639 160 160 SER CA C 58.040 0.300 1 640 160 160 SER CB C 62.767 0.300 1 641 160 160 SER N N 113.966 0.300 1 642 161 161 GLY H H 7.383 0.030 1 643 161 161 GLY C C 174.435 0.300 1 644 161 161 GLY CA C 45.525 0.300 1 645 161 161 GLY N N 109.058 0.300 1 646 162 162 GLU H H 8.254 0.030 1 647 162 162 GLU C C 174.923 0.300 1 648 162 162 GLU CA C 58.282 0.300 1 649 162 162 GLU CB C 28.653 0.300 1 650 162 162 GLU N N 123.635 0.300 1 651 163 163 GLY H H 8.619 0.030 1 652 163 163 GLY C C 173.869 0.300 1 653 163 163 GLY CA C 44.959 0.300 1 654 163 163 GLY N N 108.848 0.300 1 655 164 164 LEU H H 7.321 0.030 1 656 164 164 LEU C C 179.057 0.300 1 657 164 164 LEU CA C 52.962 0.300 1 658 164 164 LEU CB C 42.363 0.300 1 659 164 164 LEU N N 118.920 0.300 1 660 165 165 ALA H H 11.672 0.030 1 661 165 165 ALA C C 182.194 0.300 1 662 165 165 ALA CA C 56.023 0.300 1 663 165 165 ALA CB C 16.538 0.300 1 664 165 165 ALA N N 136.222 0.300 1 665 166 166 PHE H H 10.843 0.030 1 666 166 166 PHE C C 175.339 0.300 1 667 166 166 PHE CA C 60.489 0.300 1 668 166 166 PHE CB C 39.629 0.300 1 669 166 166 PHE N N 121.794 0.300 1 670 167 167 PHE H H 7.061 0.030 1 671 167 167 PHE C C 174.175 0.300 1 672 167 167 PHE CA C 57.482 0.300 1 673 167 167 PHE CB C 39.350 0.300 1 674 167 167 PHE N N 112.948 0.300 1 675 168 168 THR H H 7.644 0.030 1 676 168 168 THR C C 172.327 0.300 1 677 168 168 THR CA C 62.336 0.300 1 678 168 168 THR CB C 69.423 0.300 1 679 168 168 THR N N 116.661 0.300 1 680 170 170 PRO CA C 65.325 0.300 1 681 171 171 SER H H 8.159 0.030 1 682 171 171 SER C C 173.698 0.300 1 683 171 171 SER CA C 58.361 0.300 1 684 171 171 SER CB C 63.234 0.300 1 685 171 171 SER N N 111.897 0.300 1 686 172 172 ILE H H 7.503 0.030 1 687 172 172 ILE C C 174.600 0.300 1 688 172 172 ILE CA C 60.436 0.300 1 689 172 172 ILE CB C 37.843 0.300 1 690 172 172 ILE N N 121.147 0.300 1 691 173 173 ASP C C 176.687 0.300 1 692 173 173 ASP CA C 55.266 0.300 1 693 173 173 ASP CB C 40.858 0.300 1 694 174 174 ASN H H 7.914 0.030 1 695 174 174 ASN C C 178.479 0.300 1 696 174 174 ASN CA C 50.377 0.300 1 697 174 174 ASN CB C 38.557 0.300 1 698 174 174 ASN N N 116.137 0.300 1 699 175 175 PRO C C 177.676 0.300 1 700 175 175 PRO CA C 65.149 0.300 1 701 175 175 PRO CB C 31.416 0.300 1 702 176 176 THR H H 7.977 0.030 1 703 176 176 THR C C 176.599 0.300 1 704 176 176 THR CA C 66.556 0.300 1 705 176 176 THR CB C 68.034 0.300 1 706 176 176 THR N N 115.179 0.300 1 707 177 177 LYS H H 7.518 0.030 1 708 177 177 LYS C C 178.626 0.300 1 709 177 177 LYS CA C 58.133 0.300 1 710 177 177 LYS CB C 31.574 0.300 1 711 177 177 LYS N N 123.186 0.300 1 712 178 178 PHE H H 8.361 0.030 1 713 178 178 PHE C C 177.514 0.300 1 714 178 178 PHE CA C 61.790 0.300 1 715 178 178 PHE CB C 39.112 0.300 1 716 178 178 PHE N N 120.572 0.300 1 717 179 179 LYS H H 8.330 0.030 1 718 179 179 LYS C C 178.111 0.300 1 719 179 179 LYS CA C 60.225 0.300 1 720 179 179 LYS CB C 31.336 0.300 1 721 179 179 LYS N N 118.643 0.300 1 722 180 180 GLN C C 179.360 0.300 1 723 180 180 GLN CA C 58.537 0.300 1 724 180 180 GLN CB C 27.210 0.300 1 725 181 181 LEU H H 7.948 0.030 1 726 181 181 LEU C C 179.155 0.300 1 727 181 181 LEU CA C 57.200 0.300 1 728 181 181 LEU CB C 40.620 0.300 1 729 181 181 LEU N N 122.205 0.300 1 730 182 182 TYR C C 178.329 0.300 1 731 182 182 TYR CA C 61.808 0.300 1 732 183 183 ARG H H 8.248 0.030 1 733 183 183 ARG C C 177.755 0.300 1 734 183 183 ARG CA C 59.768 0.300 1 735 183 183 ARG CB C 29.591 0.300 1 736 183 183 ARG N N 118.142 0.300 1 737 184 184 ALA C C 181.280 0.300 1 738 184 184 ALA CA C 54.774 0.300 1 739 184 184 ALA CB C 16.739 0.300 1 740 185 185 ARG H H 7.844 0.030 1 741 185 185 ARG C C 180.231 0.300 1 742 185 185 ARG CA C 58.733 0.300 1 743 185 185 ARG CB C 29.179 0.300 1 744 185 185 ARG N N 118.717 0.300 1 745 186 186 MET H H 8.125 0.030 1 746 186 186 MET C C 177.275 0.300 1 747 186 186 MET CA C 58.660 0.300 1 748 186 186 MET CB C 31.892 0.300 1 749 186 186 MET N N 120.340 0.300 1 750 187 187 ASN H H 7.711 0.030 1 751 187 187 ASN C C 176.195 0.300 1 752 187 187 ASN CA C 53.841 0.300 1 753 187 187 ASN CB C 37.327 0.300 1 754 187 187 ASN N N 116.621 0.300 1 755 188 188 THR H H 7.531 0.030 1 756 188 188 THR C C 175.146 0.300 1 757 188 188 THR CA C 62.026 0.300 1 758 188 188 THR CB C 69.801 0.300 1 759 188 188 THR N N 110.403 0.300 1 760 189 189 LEU H H 7.004 0.030 1 761 189 189 LEU C C 177.058 0.300 1 762 189 189 LEU CA C 54.949 0.300 1 763 189 189 LEU CB C 40.959 0.300 1 764 189 189 LEU N N 122.268 0.300 1 765 190 190 GLU H H 8.705 0.030 1 766 190 190 GLU C C 175.488 0.300 1 767 190 190 GLU CA C 55.776 0.300 1 768 190 190 GLU CB C 28.916 0.300 1 769 190 190 GLU N N 126.253 0.300 1 770 191 191 MET H H 8.181 0.030 1 771 191 191 MET C C 175.560 0.300 1 772 191 191 MET CA C 54.246 0.300 1 773 191 191 MET CB C 35.740 0.300 1 774 191 191 MET N N 123.527 0.300 1 775 192 192 THR H H 8.003 0.030 1 776 192 192 THR C C 173.636 0.300 1 777 192 192 THR CA C 59.698 0.300 1 778 192 192 THR CB C 67.915 0.300 1 779 192 192 THR N N 114.456 0.300 1 780 193 193 PRO C C 179.227 0.300 1 781 193 193 PRO CA C 65.577 0.300 1 782 193 193 PRO CB C 30.950 0.300 1 783 194 194 GLU H H 8.537 0.030 1 784 194 194 GLU C C 179.196 0.300 1 785 194 194 GLU CA C 59.581 0.300 1 786 194 194 GLU CB C 28.174 0.300 1 787 194 194 GLU N N 117.593 0.300 1 788 195 195 VAL H H 7.434 0.030 1 789 195 195 VAL C C 177.593 0.300 1 790 195 195 VAL CA C 66.537 0.300 1 791 195 195 VAL CB C 30.820 0.300 1 792 195 195 VAL N N 122.330 0.300 1 793 196 196 LYS H H 8.557 0.030 1 794 196 196 LYS C C 178.809 0.300 1 795 196 196 LYS CA C 60.368 0.300 1 796 196 196 LYS CB C 31.560 0.300 1 797 196 196 LYS N N 120.890 0.300 1 798 197 197 HIS H H 8.060 0.030 1 799 197 197 HIS C C 177.425 0.300 1 800 197 197 HIS CA C 59.153 0.300 1 801 197 197 HIS CB C 28.877 0.300 1 802 197 197 HIS N N 117.449 0.300 1 803 198 198 ARG H H 7.682 0.030 1 804 198 198 ARG C C 179.825 0.300 1 805 198 198 ARG CA C 59.505 0.300 1 806 198 198 ARG CB C 29.273 0.300 1 807 198 198 ARG N N 119.570 0.300 1 808 199 199 VAL H H 8.837 0.030 1 809 199 199 VAL C C 177.731 0.300 1 810 199 199 VAL CA C 66.960 0.300 1 811 199 199 VAL CB C 30.424 0.300 1 812 199 199 VAL N N 122.551 0.300 1 813 200 200 THR H H 8.272 0.030 1 814 200 200 THR C C 176.969 0.300 1 815 200 200 THR CA C 66.179 0.300 1 816 200 200 THR CB C 67.511 0.300 1 817 200 200 THR N N 113.765 0.300 1 818 201 201 GLU H H 7.801 0.030 1 819 201 201 GLU C C 179.591 0.300 1 820 201 201 GLU CA C 58.682 0.300 1 821 201 201 GLU CB C 28.553 0.300 1 822 201 201 GLU N N 120.957 0.300 1 823 202 202 GLU H H 8.115 0.030 1 824 202 202 GLU C C 177.777 0.300 1 825 202 202 GLU CA C 57.060 0.300 1 826 202 202 GLU CB C 27.052 0.300 1 827 202 202 GLU N N 121.611 0.300 1 828 203 203 ALA H H 8.033 0.030 1 829 203 203 ALA C C 179.178 0.300 1 830 203 203 ALA CA C 54.739 0.300 1 831 203 203 ALA CB C 16.974 0.300 1 832 203 203 ALA N N 122.816 0.300 1 833 204 204 LYS H H 7.296 0.030 1 834 204 204 LYS C C 178.276 0.300 1 835 204 204 LYS CA C 60.541 0.300 1 836 204 204 LYS CB C 30.860 0.300 1 837 204 204 LYS N N 118.195 0.300 1 838 205 205 THR H H 7.459 0.030 1 839 205 205 THR C C 175.744 0.300 1 840 205 205 THR CA C 66.484 0.300 1 841 205 205 THR CB C 68.092 0.300 1 842 205 205 THR N N 117.756 0.300 1 843 206 206 ALA H H 8.812 0.030 1 844 206 206 ALA C C 179.250 0.300 1 845 206 206 ALA CA C 55.030 0.300 1 846 206 206 ALA CB C 17.525 0.300 1 847 206 206 ALA N N 124.220 0.300 1 848 207 207 PHE H H 8.049 0.030 1 849 207 207 PHE C C 179.009 0.300 1 850 207 207 PHE CA C 62.054 0.300 1 851 207 207 PHE CB C 39.112 0.300 1 852 207 207 PHE N N 118.651 0.300 1 853 208 208 LEU H H 8.354 0.030 1 854 208 208 LEU C C 179.486 0.300 1 855 208 208 LEU CA C 58.009 0.300 1 856 208 208 LEU CB C 40.382 0.300 1 857 208 208 LEU N N 121.241 0.300 1 858 209 209 LEU H H 8.485 0.030 1 859 209 209 LEU C C 180.101 0.300 1 860 209 209 LEU CA C 57.341 0.300 1 861 209 209 LEU CB C 39.787 0.300 1 862 209 209 LEU N N 121.574 0.300 1 863 210 210 ASN H H 7.608 0.030 1 864 210 210 ASN C C 176.452 0.300 1 865 210 210 ASN CA C 57.165 0.300 1 866 210 210 ASN CB C 39.668 0.300 1 867 210 210 ASN N N 118.772 0.300 1 868 211 211 ILE H H 8.234 0.030 1 869 211 211 ILE C C 178.192 0.300 1 870 211 211 ILE CA C 65.061 0.300 1 871 211 211 ILE CB C 37.049 0.300 1 872 211 211 ILE N N 120.885 0.300 1 873 212 212 GLU H H 8.571 0.030 1 874 212 212 GLU C C 179.797 0.300 1 875 212 212 GLU CA C 59.135 0.300 1 876 212 212 GLU CB C 28.599 0.300 1 877 212 212 GLU N N 119.592 0.300 1 878 213 213 LEU H H 7.723 0.030 1 879 213 213 LEU C C 177.642 0.300 1 880 213 213 LEU CA C 57.887 0.300 1 881 213 213 LEU CB C 41.215 0.300 1 882 213 213 LEU N N 121.265 0.300 1 883 214 214 PHE H H 8.249 0.030 1 884 214 214 PHE C C 179.300 0.300 1 885 214 214 PHE CA C 62.607 0.300 1 886 214 214 PHE CB C 38.398 0.300 1 887 214 214 PHE N N 117.770 0.300 1 888 215 215 GLU H H 8.759 0.030 1 889 215 215 GLU C C 179.561 0.300 1 890 215 215 GLU CA C 59.389 0.300 1 891 215 215 GLU CB C 28.724 0.300 1 892 215 215 GLU N N 120.213 0.300 1 893 216 216 GLU H H 7.942 0.030 1 894 216 216 GLU C C 178.940 0.300 1 895 216 216 GLU CA C 59.187 0.300 1 896 216 216 GLU CB C 29.233 0.300 1 897 216 216 GLU N N 123.216 0.300 1 898 217 217 LEU H H 8.612 0.030 1 899 217 217 LEU C C 178.365 0.300 1 900 217 217 LEU CA C 57.724 0.300 1 901 217 217 LEU CB C 39.860 0.300 1 902 217 217 LEU N N 118.796 0.300 1 903 218 218 GLN H H 7.802 0.030 1 904 218 218 GLN C C 178.531 0.300 1 905 218 218 GLN CA C 58.326 0.300 1 906 218 218 GLN CB C 27.625 0.300 1 907 218 218 GLN N N 116.543 0.300 1 908 219 219 ALA H H 7.378 0.030 1 909 219 219 ALA C C 180.418 0.300 1 910 219 219 ALA CA C 54.260 0.300 1 911 219 219 ALA CB C 17.247 0.300 1 912 219 219 ALA N N 121.890 0.300 1 913 220 220 LEU H H 8.173 0.030 1 914 220 220 LEU C C 179.575 0.300 1 915 220 220 LEU CA C 56.725 0.300 1 916 220 220 LEU CB C 41.096 0.300 1 917 220 220 LEU N N 120.101 0.300 1 918 221 221 LEU H H 7.674 0.030 1 919 221 221 LEU C C 178.323 0.300 1 920 221 221 LEU CA C 55.723 0.300 1 921 221 221 LEU CB C 41.215 0.300 1 922 221 221 LEU N N 119.491 0.300 1 923 222 222 THR H H 7.747 0.030 1 924 222 222 THR C C 175.120 0.300 1 925 222 222 THR CA C 62.898 0.300 1 926 222 222 THR CB C 69.433 0.300 1 927 222 222 THR N N 113.681 0.300 1 928 223 223 GLU H H 8.007 0.030 1 929 223 223 GLU C C 176.727 0.300 1 930 223 223 GLU CA C 56.655 0.300 1 931 223 223 GLU CB C 29.284 0.300 1 932 223 223 GLU N N 123.156 0.300 1 933 224 224 GLU H H 8.173 0.030 1 934 224 224 GLU C C 176.451 0.300 1 935 224 224 GLU CA C 56.508 0.300 1 936 224 224 GLU CB C 29.571 0.300 1 937 224 224 GLU N N 121.544 0.300 1 938 225 225 HIS H H 8.332 0.030 1 939 225 225 HIS C C 175.005 0.300 1 940 225 225 HIS CA C 55.442 0.300 1 941 225 225 HIS CB C 29.035 0.300 1 942 225 225 HIS N N 120.291 0.300 1 943 226 226 LYS H H 8.182 0.030 1 944 226 226 LYS C C 176.296 0.300 1 945 226 226 LYS CA C 56.005 0.300 1 946 226 226 LYS CB C 32.288 0.300 1 947 226 226 LYS N N 123.301 0.300 1 948 227 227 ASP H H 8.437 0.030 1 949 227 227 ASP C C 176.136 0.300 1 950 227 227 ASP CA C 54.189 0.300 1 951 227 227 ASP CB C 40.665 0.300 1 952 227 227 ASP N N 121.770 0.300 1 953 228 228 GLN H H 8.252 0.030 1 954 228 228 GLN C C 175.936 0.300 1 955 228 228 GLN CA C 55.130 0.300 1 956 228 228 GLN CB C 28.845 0.300 1 957 228 228 GLN N N 121.026 0.300 1 958 229 229 SER H H 8.383 0.030 1 959 229 229 SER C C 172.734 0.300 1 960 229 229 SER CA C 56.459 0.300 1 961 229 229 SER CB C 63.037 0.300 1 962 229 229 SER N N 119.324 0.300 1 963 230 230 PRO C C 177.039 0.300 1 964 230 230 PRO CA C 62.978 0.300 1 965 230 230 PRO CB C 31.337 0.300 1 966 231 231 SER H H 8.366 0.030 1 967 231 231 SER C C 173.723 0.300 1 968 231 231 SER CA C 58.129 0.300 1 969 231 231 SER CB C 63.754 0.300 1 970 231 231 SER N N 117.174 0.300 1 971 232 232 GLN H H 7.931 0.030 1 972 232 232 GLN C C 180.505 0.300 1 973 232 232 GLN CA C 56.972 0.300 1 974 232 232 GLN CB C 29.717 0.300 1 975 232 232 GLN N N 127.275 0.300 1 stop_ save_