data_25918 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of Erythrobacter litoralis PhyR response regulator REC domain ; _BMRB_accession_number 25918 _BMRB_flat_file_name bmr25918.str _Entry_type original _Submission_date 2015-12-09 _Accession_date 2015-12-09 _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 Correa Fernando . . 2 Gardner Kevin H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 729 "13C chemical shifts" 557 "15N chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-19 update BMRB 'update entry citation' 2016-09-01 original author 'original release' stop_ _Original_release_date 2016-09-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Basis of Mutual Domain Inhibition in a Bacterial Response Regulator ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27524295 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Correa Fernando . . 2 Gardner Kevin H. . stop_ _Journal_abbreviation 'Cell Chem. Biol.' _Journal_volume S2451-9456 _Journal_issue 16 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 30240 _Page_last 30249 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Erythrobacter litoralis PhyR response regulator REC domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 13823.661 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; GAMGSTNVLIIEDEPLISMQ LEDLVRSLGHDIAGTAATRT QAQEAVAKEKPGLVLADIQL ADGSSGIDAVEDILGQFDVP VIFITAYPERLLTGDRPEPT YLVTKPFQESTVRTTISQAL FFQNSPTAV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 138 GLY 2 139 ALA 3 140 MET 4 141 GLY 5 142 SER 6 143 THR 7 144 ASN 8 145 VAL 9 146 LEU 10 147 ILE 11 148 ILE 12 149 GLU 13 150 ASP 14 151 GLU 15 152 PRO 16 153 LEU 17 154 ILE 18 155 SER 19 156 MET 20 157 GLN 21 158 LEU 22 159 GLU 23 160 ASP 24 161 LEU 25 162 VAL 26 163 ARG 27 164 SER 28 165 LEU 29 166 GLY 30 167 HIS 31 168 ASP 32 169 ILE 33 170 ALA 34 171 GLY 35 172 THR 36 173 ALA 37 174 ALA 38 175 THR 39 176 ARG 40 177 THR 41 178 GLN 42 179 ALA 43 180 GLN 44 181 GLU 45 182 ALA 46 183 VAL 47 184 ALA 48 185 LYS 49 186 GLU 50 187 LYS 51 188 PRO 52 189 GLY 53 190 LEU 54 191 VAL 55 192 LEU 56 193 ALA 57 194 ASP 58 195 ILE 59 196 GLN 60 197 LEU 61 198 ALA 62 199 ASP 63 200 GLY 64 201 SER 65 202 SER 66 203 GLY 67 204 ILE 68 205 ASP 69 206 ALA 70 207 VAL 71 208 GLU 72 209 ASP 73 210 ILE 74 211 LEU 75 212 GLY 76 213 GLN 77 214 PHE 78 215 ASP 79 216 VAL 80 217 PRO 81 218 VAL 82 219 ILE 83 220 PHE 84 221 ILE 85 222 THR 86 223 ALA 87 224 TYR 88 225 PRO 89 226 GLU 90 227 ARG 91 228 LEU 92 229 LEU 93 230 THR 94 231 GLY 95 232 ASP 96 233 ARG 97 234 PRO 98 235 GLU 99 236 PRO 100 237 THR 101 238 TYR 102 239 LEU 103 240 VAL 104 241 THR 105 242 LYS 106 243 PRO 107 244 PHE 108 245 GLN 109 246 GLU 110 247 SER 111 248 THR 112 249 VAL 113 250 ARG 114 251 THR 115 252 THR 116 253 ILE 117 254 SER 118 255 GLN 119 256 ALA 120 257 LEU 121 258 PHE 122 259 PHE 123 260 GLN 124 261 ASN 125 262 SER 126 263 PRO 127 264 THR 128 265 ALA 129 266 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity a-proteobacteria 39660 Bacteria . Erythrobacter litoralis HTCC2594 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 $entity 'recombinant technology' . Escherichia coli . 'pHis - parallel' 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 $entity . mM 0.5 1 '[U-99% 13C; U-99% 15N]' TRIS 10 mM . . 'natural abundance' 'sodium chloride' 50 mM . . 'natural abundance' H2O 90 mM . . 'natural abundance' D2O 10 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 'chemical shift assignment' refinement 'structure solution' stop_ _Details . save_ 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' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_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' 0.05 . M pH 7 . pH pressure 1 . atm temperature 298.15 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C 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 entity _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 1 139 2 ALA HA H 4.3720 0.02 1 2 139 2 ALA HB H 1.4000 0.02 1 3 139 2 ALA C C 177.8501 0.1 1 4 139 2 ALA CA C 52.4084 0.1 1 5 139 2 ALA CB C 19.5787 0.1 1 6 140 3 MET H H 8.5719 0.02 1 7 140 3 MET HA H 4.4210 0.02 1 8 140 3 MET HB2 H 2.0710 0.02 2 9 140 3 MET HB3 H 2.0710 0.02 2 10 140 3 MET HG2 H 2.5860 0.02 2 11 140 3 MET HG3 H 2.5860 0.02 2 12 140 3 MET C C 176.7555 0.1 1 13 140 3 MET CA C 56.0697 0.1 1 14 140 3 MET CB C 32.6500 0.1 1 15 140 3 MET CG C 31.9720 0.1 1 16 140 3 MET N N 120.0490 0.1 1 17 141 4 GLY H H 8.5153 0.02 1 18 141 4 GLY HA2 H 3.9200 0.02 2 19 141 4 GLY HA3 H 4.0410 0.02 2 20 141 4 GLY C C 173.8540 0.1 1 21 141 4 GLY CA C 45.3310 0.1 1 22 141 4 GLY N N 111.3472 0.1 1 23 142 5 SER H H 7.9798 0.02 1 24 142 5 SER HA H 4.7410 0.02 1 25 142 5 SER HB2 H 3.8250 0.02 2 26 142 5 SER HB3 H 3.8960 0.02 2 27 142 5 SER C C 174.4107 0.1 1 28 142 5 SER CA C 58.1885 0.1 1 29 142 5 SER CB C 64.7515 0.1 1 30 142 5 SER N N 116.0881 0.1 1 31 143 6 THR H H 10.5439 0.02 1 32 143 6 THR HA H 4.5940 0.02 1 33 143 6 THR HB H 3.7660 0.02 1 34 143 6 THR HG2 H 0.6900 0.02 1 35 143 6 THR C C 171.6845 0.1 1 36 143 6 THR CA C 61.5256 0.1 1 37 143 6 THR CB C 69.9178 0.1 1 38 143 6 THR CG2 C 20.1500 0.1 1 39 143 6 THR N N 123.8174 0.1 1 40 144 7 ASN H H 8.8381 0.02 1 41 144 7 ASN HA H 5.1290 0.02 1 42 144 7 ASN HB2 H 2.5250 0.02 2 43 144 7 ASN HB3 H 2.6380 0.02 2 44 144 7 ASN HD21 H 6.7897 0.02 2 45 144 7 ASN HD22 H 8.0383 0.02 2 46 144 7 ASN C C 174.9358 0.1 1 47 144 7 ASN CA C 51.1495 0.1 1 48 144 7 ASN CB C 38.7500 0.1 1 49 144 7 ASN N N 121.5218 0.1 1 50 144 7 ASN ND2 N 113.2665 0.1 1 51 145 8 VAL H H 9.0084 0.02 1 52 145 8 VAL HA H 4.6000 0.02 1 53 145 8 VAL HB H 2.0400 0.02 1 54 145 8 VAL HG1 H 0.6730 0.02 2 55 145 8 VAL HG2 H 0.7440 0.02 2 56 145 8 VAL C C 175.9300 0.1 1 57 145 8 VAL CA C 62.1858 0.1 1 58 145 8 VAL CB C 34.6620 0.1 1 59 145 8 VAL CG1 C 21.7750 0.1 2 60 145 8 VAL CG2 C 22.8590 0.1 2 61 145 8 VAL N N 124.1985 0.1 1 62 146 9 LEU H H 8.7850 0.02 1 63 146 9 LEU HA H 4.9510 0.02 1 64 146 9 LEU HB2 H 1.2740 0.02 2 65 146 9 LEU HB3 H 1.7800 0.02 2 66 146 9 LEU HG H 1.3260 0.02 1 67 146 9 LEU HD1 H 0.6120 0.02 2 68 146 9 LEU HD2 H 0.8210 0.02 2 69 146 9 LEU C C 173.5730 0.1 1 70 146 9 LEU CA C 53.5053 0.1 1 71 146 9 LEU CB C 44.4998 0.1 1 72 146 9 LEU CG C 27.4810 0.1 1 73 146 9 LEU CD1 C 22.5000 0.1 2 74 146 9 LEU CD2 C 27.8990 0.1 2 75 146 9 LEU N N 131.3055 0.1 1 76 147 10 ILE H H 8.1981 0.02 1 77 147 10 ILE HA H 4.4970 0.02 1 78 147 10 ILE HB H 1.8600 0.02 1 79 147 10 ILE HG12 H 0.8130 0.02 2 80 147 10 ILE HG13 H 1.6230 0.02 2 81 147 10 ILE HG2 H 0.9390 0.02 1 82 147 10 ILE HD1 H 0.7820 0.02 1 83 147 10 ILE C C 174.2283 0.1 1 84 147 10 ILE CA C 61.1093 0.1 1 85 147 10 ILE CB C 40.2430 0.1 1 86 147 10 ILE CG1 C 28.4440 0.1 1 87 147 10 ILE CG2 C 18.0070 0.1 1 88 147 10 ILE CD1 C 14.7290 0.1 1 89 147 10 ILE N N 127.6234 0.1 1 90 148 11 ILE H H 9.3752 0.02 1 91 148 11 ILE HA H 4.9570 0.02 1 92 148 11 ILE HB H 2.0470 0.02 1 93 148 11 ILE HG12 H 1.5870 0.02 2 94 148 11 ILE HG13 H 1.5810 0.02 2 95 148 11 ILE HG2 H 0.6950 0.02 1 96 148 11 ILE HD1 H 0.6330 0.02 1 97 148 11 ILE C C 174.6720 0.1 1 98 148 11 ILE CA C 59.8216 0.1 1 99 148 11 ILE CB C 38.3090 0.1 1 100 148 11 ILE CG1 C 26.9990 0.1 1 101 148 11 ILE CG2 C 18.5570 0.1 1 102 148 11 ILE CD1 C 14.5670 0.1 1 103 148 11 ILE N N 128.9193 0.1 1 104 149 12 GLU H H 8.3965 0.02 1 105 149 12 GLU HA H 4.1960 0.02 1 106 149 12 GLU HB2 H 2.8330 0.02 2 107 149 12 GLU HB3 H 1.3560 0.02 2 108 149 12 GLU HG2 H 2.0470 0.02 2 109 149 12 GLU HG3 H 2.1780 0.02 2 110 149 12 GLU C C 173.4743 0.1 1 111 149 12 GLU CA C 57.7197 0.1 1 112 149 12 GLU CB C 30.8570 0.1 1 113 149 12 GLU CG C 37.7990 0.1 1 114 149 12 GLU N N 126.2605 0.1 1 115 150 13 ASP H H 8.9826 0.02 1 116 150 13 ASP HA H 4.6980 0.02 1 117 150 13 ASP HB2 H 3.0640 0.02 2 118 150 13 ASP HB3 H 3.0640 0.02 2 119 150 13 ASP C C 175.7048 0.1 1 120 150 13 ASP CA C 54.4493 0.1 1 121 150 13 ASP CB C 42.1117 0.1 1 122 150 13 ASP N N 124.6272 0.1 1 123 151 14 GLU H H 10.3770 0.02 1 124 151 14 GLU HA H 4.8050 0.02 1 125 151 14 GLU HB2 H 2.1520 0.02 2 126 151 14 GLU HB3 H 2.1520 0.02 2 127 151 14 GLU HG2 H 2.2870 0.02 2 128 151 14 GLU HG3 H 2.3940 0.02 2 129 151 14 GLU CA C 54.8200 0.1 1 130 151 14 GLU CB C 29.5530 0.1 1 131 151 14 GLU CG C 37.4960 0.1 1 132 151 14 GLU N N 127.2479 0.1 1 133 152 15 PRO HA H 4.4380 0.02 1 134 152 15 PRO HB2 H 1.9660 0.02 2 135 152 15 PRO HB3 H 2.3990 0.02 2 136 152 15 PRO HG2 H 2.0600 0.02 2 137 152 15 PRO HG3 H 2.1230 0.02 2 138 152 15 PRO HD2 H 4.3710 0.02 2 139 152 15 PRO HD3 H 4.0140 0.02 2 140 152 15 PRO C C 178.6724 0.1 1 141 152 15 PRO CA C 65.0906 0.1 1 142 152 15 PRO CB C 32.5960 0.1 1 143 152 15 PRO CG C 27.5210 0.1 1 144 152 15 PRO CD C 51.8480 0.1 1 145 153 16 LEU H H 8.8955 0.02 1 146 153 16 LEU HA H 4.1630 0.02 1 147 153 16 LEU HB2 H 1.5070 0.02 2 148 153 16 LEU HB3 H 1.7960 0.02 2 149 153 16 LEU HG H 1.7050 0.02 1 150 153 16 LEU HD1 H 0.9280 0.02 2 151 153 16 LEU HD2 H 0.8880 0.02 2 152 153 16 LEU C C 180.2164 0.1 1 153 153 16 LEU CA C 58.3539 0.1 1 154 153 16 LEU CB C 41.7172 0.1 1 155 153 16 LEU CG C 27.5200 0.1 1 156 153 16 LEU CD1 C 25.0760 0.1 2 157 153 16 LEU CD2 C 23.8740 0.1 2 158 153 16 LEU N N 116.5643 0.1 1 159 154 17 ILE H H 7.1096 0.02 1 160 154 17 ILE HA H 4.0780 0.02 1 161 154 17 ILE HB H 1.9890 0.02 1 162 154 17 ILE HG12 H 1.2530 0.02 2 163 154 17 ILE HG13 H 1.5350 0.02 2 164 154 17 ILE HG2 H 1.0420 0.02 1 165 154 17 ILE HD1 H 0.7821 0.02 1 166 154 17 ILE C C 177.9003 0.1 1 167 154 17 ILE CA C 62.8736 0.1 1 168 154 17 ILE CB C 36.8000 0.1 1 169 154 17 ILE CG1 C 27.9040 0.1 1 170 154 17 ILE CG2 C 17.5090 0.1 1 171 154 17 ILE CD1 C 11.9825 0.1 1 172 154 17 ILE N N 117.7527 0.1 1 173 155 18 SER H H 8.6475 0.02 1 174 155 18 SER HA H 3.8170 0.02 1 175 155 18 SER HB2 H 3.6970 0.02 2 176 155 18 SER HB3 H 3.8190 0.02 2 177 155 18 SER C C 176.8898 0.1 1 178 155 18 SER CA C 62.6620 0.1 1 179 155 18 SER CB C 62.2180 0.1 1 180 155 18 SER N N 115.9482 0.1 1 181 156 19 MET H H 8.5106 0.02 1 182 156 19 MET HA H 4.2180 0.02 1 183 156 19 MET HB2 H 2.1630 0.02 2 184 156 19 MET HB3 H 2.1630 0.02 2 185 156 19 MET HG2 H 2.5830 0.02 2 186 156 19 MET HG3 H 2.7410 0.02 2 187 156 19 MET HE H 2.0820 0.02 1 188 156 19 MET C C 177.9990 0.1 1 189 156 19 MET CA C 59.1390 0.1 1 190 156 19 MET CB C 33.1310 0.1 1 191 156 19 MET CG C 32.3960 0.1 1 192 156 19 MET CE C 17.1450 0.1 1 193 156 19 MET N N 118.4026 0.1 1 194 157 20 GLN H H 7.4284 0.02 1 195 157 20 GLN HA H 4.2140 0.02 1 196 157 20 GLN HB2 H 2.4640 0.02 2 197 157 20 GLN HB3 H 2.2810 0.02 2 198 157 20 GLN HG2 H 2.2300 0.02 2 199 157 20 GLN HG3 H 2.7100 0.02 2 200 157 20 GLN HE21 H 6.6700 0.02 2 201 157 20 GLN HE22 H 8.0105 0.02 2 202 157 20 GLN C C 179.8320 0.1 1 203 157 20 GLN CA C 59.0961 0.1 1 204 157 20 GLN CB C 28.5000 0.1 1 205 157 20 GLN CG C 33.6870 0.1 1 206 157 20 GLN N N 120.1254 0.1 1 207 157 20 GLN NE2 N 109.2003 0.1 1 208 158 21 LEU H H 8.6052 0.02 1 209 158 21 LEU HA H 4.0100 0.02 1 210 158 21 LEU HB2 H 1.0600 0.02 2 211 158 21 LEU HB3 H 2.1250 0.02 2 212 158 21 LEU HG H 1.9180 0.02 1 213 158 21 LEU HD1 H 0.8540 0.02 2 214 158 21 LEU HD2 H 0.5080 0.02 2 215 158 21 LEU C C 178.1835 0.1 1 216 158 21 LEU CA C 57.9491 0.1 1 217 158 21 LEU CB C 42.1550 0.1 1 218 158 21 LEU CG C 27.0250 0.1 1 219 158 21 LEU CD1 C 27.0600 0.1 2 220 158 21 LEU CD2 C 22.8730 0.1 2 221 158 21 LEU N N 119.9478 0.1 1 222 159 22 GLU H H 8.9584 0.02 1 223 159 22 GLU HA H 3.6490 0.02 1 224 159 22 GLU HB2 H 2.0850 0.02 2 225 159 22 GLU HB3 H 2.1750 0.02 2 226 159 22 GLU HG2 H 2.0310 0.02 2 227 159 22 GLU HG3 H 2.3880 0.02 2 228 159 22 GLU C C 178.2625 0.1 1 229 159 22 GLU CA C 60.3684 0.1 1 230 159 22 GLU CB C 29.9030 0.1 1 231 159 22 GLU CG C 37.2940 0.1 1 232 159 22 GLU N N 121.3381 0.1 1 233 160 23 ASP H H 8.1411 0.02 1 234 160 23 ASP HA H 4.3450 0.02 1 235 160 23 ASP HB2 H 2.6620 0.02 2 236 160 23 ASP HB3 H 2.7900 0.02 2 237 160 23 ASP C C 179.4435 0.1 1 238 160 23 ASP CA C 57.4595 0.1 1 239 160 23 ASP CB C 40.5500 0.1 1 240 160 23 ASP N N 118.2941 0.1 1 241 161 24 LEU H H 8.1033 0.02 1 242 161 24 LEU HA H 4.1210 0.02 1 243 161 24 LEU HB2 H 1.6840 0.02 2 244 161 24 LEU HB3 H 1.9230 0.02 2 245 161 24 LEU HG H 1.7400 0.02 1 246 161 24 LEU HD1 H 0.9090 0.02 2 247 161 24 LEU HD2 H 0.7870 0.02 2 248 161 24 LEU C C 180.2412 0.1 1 249 161 24 LEU CA C 58.5948 0.1 1 250 161 24 LEU CB C 42.6300 0.1 1 251 161 24 LEU CG C 27.5730 0.1 1 252 161 24 LEU CD1 C 26.2000 0.1 2 253 161 24 LEU CD2 C 25.2050 0.1 2 254 161 24 LEU N N 122.3593 0.1 1 255 162 25 VAL H H 8.8321 0.02 1 256 162 25 VAL HA H 3.4500 0.02 1 257 162 25 VAL HB H 2.2310 0.02 1 258 162 25 VAL HG1 H 0.9170 0.02 2 259 162 25 VAL HG2 H 0.8170 0.02 2 260 162 25 VAL C C 178.6710 0.1 1 261 162 25 VAL CA C 67.7315 0.1 1 262 162 25 VAL CB C 31.8070 0.1 1 263 162 25 VAL CG1 C 24.0470 0.1 2 264 162 25 VAL CG2 C 24.0980 0.1 2 265 162 25 VAL N N 120.4947 0.1 1 266 163 26 ARG H H 8.5400 0.02 1 267 163 26 ARG HA H 4.5250 0.02 1 268 163 26 ARG HB2 H 1.8070 0.02 2 269 163 26 ARG HB3 H 1.9580 0.02 2 270 163 26 ARG HG2 H 1.7130 0.02 2 271 163 26 ARG HG3 H 1.9520 0.02 2 272 163 26 ARG HD2 H 3.2350 0.02 2 273 163 26 ARG HD3 H 3.2940 0.02 2 274 163 26 ARG HE H 7.6585 0.02 1 275 163 26 ARG C C 181.8487 0.1 1 276 163 26 ARG CA C 59.7660 0.1 1 277 163 26 ARG CB C 30.0680 0.1 1 278 163 26 ARG CG C 29.2110 0.1 1 279 163 26 ARG CD C 43.4240 0.1 1 280 163 26 ARG N N 119.1832 0.1 1 281 163 26 ARG NE N 85.0955 0.1 1 282 164 27 SER H H 8.3699 0.02 1 283 164 27 SER HA H 4.3270 0.02 1 284 164 27 SER HB2 H 4.1330 0.02 2 285 164 27 SER HB3 H 4.0660 0.02 2 286 164 27 SER C C 175.6288 0.1 1 287 164 27 SER CA C 61.5332 0.1 1 288 164 27 SER CB C 62.5685 0.1 1 289 164 27 SER N N 118.2414 0.1 1 290 165 28 LEU H H 7.2840 0.02 1 291 165 28 LEU HA H 4.2920 0.02 1 292 165 28 LEU HB2 H 1.6050 0.02 2 293 165 28 LEU HB3 H 1.9790 0.02 2 294 165 28 LEU HG H 1.8580 0.02 1 295 165 28 LEU HD1 H 0.9220 0.02 2 296 165 28 LEU HD2 H 0.8600 0.02 2 297 165 28 LEU C C 176.5111 0.1 1 298 165 28 LEU CA C 54.7617 0.1 1 299 165 28 LEU CB C 43.5780 0.1 1 300 165 28 LEU CG C 26.7230 0.1 1 301 165 28 LEU CD1 C 26.8910 0.1 2 302 165 28 LEU CD2 C 22.9690 0.1 2 303 165 28 LEU N N 121.4878 0.1 1 304 166 29 GLY H H 7.8937 0.02 1 305 166 29 GLY HA2 H 3.6250 0.02 2 306 166 29 GLY HA3 H 4.0070 0.02 2 307 166 29 GLY C C 173.6626 0.1 1 308 166 29 GLY CA C 44.7591 0.1 1 309 166 29 GLY N N 106.0045 0.1 1 310 167 30 HIS H H 7.0230 0.02 1 311 167 30 HIS HA H 5.0350 0.02 1 312 167 30 HIS HB2 H 2.6760 0.02 2 313 167 30 HIS HB3 H 3.3580 0.02 2 314 167 30 HIS HD2 H 6.5130 0.02 1 315 167 30 HIS HE1 H 7.6680 0.02 1 316 167 30 HIS C C 174.0716 0.1 1 317 167 30 HIS CA C 55.2586 0.1 1 318 167 30 HIS CB C 32.6220 0.1 1 319 167 30 HIS CD2 C 116.0020 0.1 1 320 167 30 HIS CE1 C 138.7370 0.1 1 321 167 30 HIS N N 119.0940 0.1 1 322 168 31 ASP H H 8.5072 0.02 1 323 168 31 ASP HA H 5.0310 0.02 1 324 168 31 ASP HB2 H 2.4030 0.02 2 325 168 31 ASP HB3 H 2.7320 0.02 2 326 168 31 ASP C C 175.1563 0.1 1 327 168 31 ASP CA C 52.5540 0.1 1 328 168 31 ASP CB C 44.0323 0.1 1 329 168 31 ASP N N 118.7514 0.1 1 330 169 32 ILE H H 8.9074 0.02 1 331 169 32 ILE HA H 4.6340 0.02 1 332 169 32 ILE HB H 2.0530 0.02 1 333 169 32 ILE HG12 H 1.4080 0.02 2 334 169 32 ILE HG13 H 1.3650 0.02 2 335 169 32 ILE HG2 H 0.8350 0.02 1 336 169 32 ILE HD1 H 0.8000 0.02 1 337 169 32 ILE C C 176.4351 0.1 1 338 169 32 ILE CA C 58.2230 0.1 1 339 169 32 ILE CB C 37.2540 0.1 1 340 169 32 ILE CG1 C 27.4220 0.1 1 341 169 32 ILE CG2 C 17.8220 0.1 1 342 169 32 ILE CD1 C 11.2520 0.1 1 343 169 32 ILE N N 120.6942 0.1 1 344 170 33 ALA H H 9.1231 0.02 1 345 170 33 ALA HA H 4.2320 0.02 1 346 170 33 ALA HB H 1.0000 0.02 1 347 170 33 ALA C C 177.2310 0.1 1 348 170 33 ALA CA C 52.6658 0.1 1 349 170 33 ALA CB C 19.7130 0.1 1 350 170 33 ALA N N 131.9028 0.1 1 351 171 34 GLY H H 7.1474 0.02 1 352 171 34 GLY HA2 H 3.9950 0.02 2 353 171 34 GLY HA3 H 3.9950 0.02 2 354 171 34 GLY C C 170.5640 0.1 1 355 171 34 GLY CA C 44.7393 0.1 1 356 171 34 GLY N N 102.8791 0.1 1 357 172 35 THR H H 8.1916 0.02 1 358 172 35 THR HA H 5.3650 0.02 1 359 172 35 THR HB H 4.1750 0.02 1 360 172 35 THR HG2 H 1.0950 0.02 1 361 172 35 THR C C 173.4036 0.1 1 362 172 35 THR CA C 59.7771 0.1 1 363 172 35 THR CB C 70.5480 0.1 1 364 172 35 THR CG2 C 21.9070 0.1 1 365 172 35 THR N N 112.3859 0.1 1 366 173 36 ALA H H 8.9782 0.02 1 367 173 36 ALA HA H 4.7420 0.02 1 368 173 36 ALA HB H 1.2920 0.02 1 369 173 36 ALA C C 174.8207 0.1 1 370 173 36 ALA CA C 50.7416 0.1 1 371 173 36 ALA CB C 22.4140 0.1 1 372 173 36 ALA N N 124.8985 0.1 1 373 174 37 ALA H H 8.6958 0.02 1 374 174 37 ALA HA H 4.3110 0.02 1 375 174 37 ALA HB H 1.5710 0.02 1 376 174 37 ALA C C 175.0312 0.1 1 377 174 37 ALA CA C 51.3894 0.1 1 378 174 37 ALA CB C 21.5260 0.1 1 379 174 37 ALA N N 120.7422 0.1 1 380 175 38 THR H H 7.1688 0.02 1 381 175 38 THR HA H 4.4400 0.02 1 382 175 38 THR HB H 4.5890 0.02 1 383 175 38 THR HG1 H 5.7523 0.02 1 384 175 38 THR HG2 H 1.1290 0.02 1 385 175 38 THR C C 173.5871 0.1 1 386 175 38 THR CA C 59.3169 0.1 1 387 175 38 THR CB C 73.4241 0.1 1 388 175 38 THR CG2 C 22.6990 0.1 1 389 175 38 THR N N 103.0747 0.1 1 390 176 39 ARG H H 8.7902 0.02 1 391 176 39 ARG HA H 3.7970 0.02 1 392 176 39 ARG HB2 H 2.0800 0.02 2 393 176 39 ARG HB3 H 1.7110 0.02 2 394 176 39 ARG HG2 H 1.4730 0.02 2 395 176 39 ARG HG3 H 1.6450 0.02 2 396 176 39 ARG HD2 H 3.1650 0.02 2 397 176 39 ARG HD3 H 3.2900 0.02 2 398 176 39 ARG HE H 9.0094 0.02 1 399 176 39 ARG C C 177.8300 0.1 1 400 176 39 ARG CA C 59.8522 0.1 1 401 176 39 ARG CB C 31.6140 0.1 1 402 176 39 ARG CG C 26.4110 0.1 1 403 176 39 ARG CD C 44.7550 0.1 1 404 176 39 ARG N N 124.6706 0.1 1 405 176 39 ARG NE N 84.6005 0.1 1 406 177 40 THR H H 8.8552 0.02 1 407 177 40 THR HA H 3.9310 0.02 1 408 177 40 THR HB H 4.0610 0.02 1 409 177 40 THR HG2 H 1.2510 0.02 1 410 177 40 THR C C 176.7107 0.1 1 411 177 40 THR CA C 66.7175 0.1 1 412 177 40 THR CB C 68.8400 0.1 1 413 177 40 THR CG2 C 22.1300 0.1 1 414 177 40 THR N N 116.5526 0.1 1 415 178 41 GLN H H 7.9774 0.02 1 416 178 41 GLN HA H 4.1840 0.02 1 417 178 41 GLN HB2 H 2.0430 0.02 2 418 178 41 GLN HB3 H 2.2420 0.02 2 419 178 41 GLN HG2 H 2.5890 0.02 2 420 178 41 GLN HG3 H 2.5890 0.02 2 421 178 41 GLN HE21 H 7.0723 0.02 2 422 178 41 GLN HE22 H 7.5135 0.02 2 423 178 41 GLN C C 179.3489 0.1 1 424 178 41 GLN CA C 58.8443 0.1 1 425 178 41 GLN CB C 28.9247 0.1 1 426 178 41 GLN CG C 34.3970 0.1 1 427 178 41 GLN N N 119.5345 0.1 1 428 178 41 GLN NE2 N 111.5083 0.1 1 429 179 42 ALA H H 8.0589 0.02 1 430 179 42 ALA HA H 3.8440 0.02 1 431 179 42 ALA HB H 1.4280 0.02 1 432 179 42 ALA C C 177.8749 0.1 1 433 179 42 ALA CA C 55.6357 0.1 1 434 179 42 ALA CB C 17.7380 0.1 1 435 179 42 ALA N N 124.3802 0.1 1 436 180 43 GLN H H 7.9060 0.02 1 437 180 43 GLN HA H 3.9670 0.02 1 438 180 43 GLN HB2 H 2.4910 0.02 2 439 180 43 GLN HB3 H 2.0150 0.02 2 440 180 43 GLN HG2 H 2.4180 0.02 2 441 180 43 GLN HG3 H 2.6720 0.02 2 442 180 43 GLN HE21 H 7.6334 0.02 2 443 180 43 GLN HE22 H 6.7169 0.02 2 444 180 43 GLN C C 179.8676 0.1 1 445 180 43 GLN CA C 58.7991 0.1 1 446 180 43 GLN CB C 27.9690 0.1 1 447 180 43 GLN CG C 33.3680 0.1 1 448 180 43 GLN N N 117.6797 0.1 1 449 180 43 GLN NE2 N 110.3930 0.1 1 450 181 44 GLU H H 8.0001 0.02 1 451 181 44 GLU HA H 4.0170 0.02 1 452 181 44 GLU HB2 H 2.1184 0.02 2 453 181 44 GLU HB3 H 2.0174 0.02 2 454 181 44 GLU HG2 H 2.2260 0.02 2 455 181 44 GLU HG3 H 2.5110 0.02 2 456 181 44 GLU C C 179.1279 0.1 1 457 181 44 GLU CA C 58.9514 0.1 1 458 181 44 GLU CB C 29.7065 0.1 1 459 181 44 GLU CG C 36.4290 0.1 1 460 181 44 GLU N N 119.0725 0.1 1 461 182 45 ALA H H 8.1291 0.02 1 462 182 45 ALA HA H 4.1780 0.02 1 463 182 45 ALA HB H 1.5000 0.02 1 464 182 45 ALA C C 181.0799 0.1 1 465 182 45 ALA CA C 55.3043 0.1 1 466 182 45 ALA CB C 18.5190 0.1 1 467 182 45 ALA N N 121.5235 0.1 1 468 183 46 VAL H H 7.8782 0.02 1 469 183 46 VAL HA H 4.3380 0.02 1 470 183 46 VAL HB H 2.3010 0.02 1 471 183 46 VAL HG1 H 1.1250 0.02 2 472 183 46 VAL HG2 H 1.1250 0.02 2 473 183 46 VAL C C 176.2116 0.1 1 474 183 46 VAL CA C 63.8372 0.1 1 475 183 46 VAL CB C 31.6230 0.1 1 476 183 46 VAL CG1 C 22.7010 0.1 2 477 183 46 VAL CG2 C 22.7010 0.1 2 478 183 46 VAL N N 115.1205 0.1 1 479 184 47 ALA H H 7.3898 0.02 1 480 184 47 ALA HA H 4.1920 0.02 1 481 184 47 ALA HB H 1.4700 0.02 1 482 184 47 ALA C C 179.2320 0.1 1 483 184 47 ALA CA C 53.8833 0.1 1 484 184 47 ALA CB C 18.5190 0.1 1 485 184 47 ALA N N 120.8938 0.1 1 486 185 48 LYS H H 7.2632 0.02 1 487 185 48 LYS HA H 4.2280 0.02 1 488 185 48 LYS HB2 H 1.9490 0.02 2 489 185 48 LYS HB3 H 1.8970 0.02 2 490 185 48 LYS HG2 H 1.4410 0.02 2 491 185 48 LYS HG3 H 1.5960 0.02 2 492 185 48 LYS HD2 H 1.7210 0.02 2 493 185 48 LYS HD3 H 1.7210 0.02 2 494 185 48 LYS HE2 H 3.0120 0.02 2 495 185 48 LYS HE3 H 3.0120 0.02 2 496 185 48 LYS C C 176.7370 0.1 1 497 185 48 LYS CA C 57.9877 0.1 1 498 185 48 LYS CB C 33.7790 0.1 1 499 185 48 LYS CG C 25.3740 0.1 1 500 185 48 LYS CD C 29.5480 0.1 1 501 185 48 LYS CE C 42.3090 0.1 1 502 185 48 LYS N N 116.5512 0.1 1 503 186 49 GLU H H 7.7978 0.02 1 504 186 49 GLU HA H 4.2980 0.02 1 505 186 49 GLU HB2 H 1.7740 0.02 2 506 186 49 GLU HB3 H 1.8920 0.02 2 507 186 49 GLU HG2 H 1.8960 0.02 2 508 186 49 GLU HG3 H 2.0590 0.02 2 509 186 49 GLU C C 173.0068 0.1 1 510 186 49 GLU CA C 55.5515 0.1 1 511 186 49 GLU CB C 32.8280 0.1 1 512 186 49 GLU CG C 35.8100 0.1 1 513 186 49 GLU N N 119.1671 0.1 1 514 187 50 LYS H H 8.3743 0.02 1 515 187 50 LYS HA H 4.1070 0.02 1 516 187 50 LYS HB2 H 1.3360 0.02 2 517 187 50 LYS HB3 H 1.4250 0.02 2 518 187 50 LYS HG2 H 0.4940 0.02 2 519 187 50 LYS HG3 H 0.8520 0.02 2 520 187 50 LYS HD2 H 1.2140 0.02 2 521 187 50 LYS HD3 H 1.2140 0.02 2 522 187 50 LYS HE2 H 2.5890 0.02 2 523 187 50 LYS HE3 H 2.5890 0.02 2 524 187 50 LYS CA C 54.0331 0.1 1 525 187 50 LYS CB C 32.4950 0.1 1 526 187 50 LYS CG C 23.8400 0.1 1 527 187 50 LYS CD C 29.5310 0.1 1 528 187 50 LYS CE C 41.9070 0.1 1 529 187 50 LYS N N 126.7584 0.1 1 530 188 51 PRO HA H 4.5130 0.02 1 531 188 51 PRO HB2 H 1.8850 0.02 2 532 188 51 PRO HB3 H 1.8850 0.02 2 533 188 51 PRO HG2 H 1.8230 0.02 2 534 188 51 PRO HG3 H 1.8230 0.02 2 535 188 51 PRO HD2 H 4.0230 0.02 2 536 188 51 PRO HD3 H 3.4060 0.02 2 537 188 51 PRO C C 175.0109 0.1 1 538 188 51 PRO CA C 62.0468 0.1 1 539 188 51 PRO CB C 32.8940 0.1 1 540 188 51 PRO CG C 26.3570 0.1 1 541 188 51 PRO CD C 49.8970 0.1 1 542 189 52 GLY H H 8.8050 0.02 1 543 189 52 GLY HA2 H 3.8610 0.02 2 544 189 52 GLY HA3 H 4.2220 0.02 2 545 189 52 GLY C C 172.9662 0.1 1 546 189 52 GLY CA C 44.5844 0.1 1 547 189 52 GLY N N 106.4102 0.1 1 548 190 53 LEU H H 7.1978 0.02 1 549 190 53 LEU HA H 4.4510 0.02 1 550 190 53 LEU HB2 H 1.2110 0.02 2 551 190 53 LEU HB3 H 1.6000 0.02 2 552 190 53 LEU HG H 1.2061 0.02 1 553 190 53 LEU HD1 H 0.6350 0.02 2 554 190 53 LEU HD2 H 0.5290 0.02 2 555 190 53 LEU C C 173.6385 0.1 1 556 190 53 LEU CA C 54.9287 0.1 1 557 190 53 LEU CB C 44.7016 0.1 1 558 190 53 LEU CG C 27.4021 0.1 1 559 190 53 LEU CD1 C 23.2180 0.1 2 560 190 53 LEU CD2 C 26.9150 0.1 2 561 190 53 LEU N N 117.5545 0.1 1 562 191 54 VAL H H 8.2188 0.02 1 563 191 54 VAL HA H 4.8930 0.02 1 564 191 54 VAL HB H 1.9396 0.02 1 565 191 54 VAL HG1 H 0.6870 0.02 2 566 191 54 VAL HG2 H 0.8330 0.02 2 567 191 54 VAL C C 173.1499 0.1 1 568 191 54 VAL CA C 60.7796 0.1 1 569 191 54 VAL CB C 35.0130 0.1 1 570 191 54 VAL CG1 C 21.6650 0.1 2 571 191 54 VAL CG2 C 22.1050 0.1 2 572 191 54 VAL N N 126.2623 0.1 1 573 192 55 LEU H H 8.7636 0.02 1 574 192 55 LEU HA H 5.1090 0.02 1 575 192 55 LEU HB2 H 1.7410 0.02 2 576 192 55 LEU HB3 H 1.5590 0.02 2 577 192 55 LEU HG H 1.3610 0.02 1 578 192 55 LEU HD1 H 0.5690 0.02 2 579 192 55 LEU HD2 H 0.5720 0.02 2 580 192 55 LEU C C 175.0793 0.1 1 581 192 55 LEU CA C 53.2293 0.1 1 582 192 55 LEU CB C 41.6590 0.1 1 583 192 55 LEU CG C 27.4020 0.1 1 584 192 55 LEU CD1 C 24.9710 0.1 2 585 192 55 LEU CD2 C 25.7930 0.1 2 586 192 55 LEU N N 128.1147 0.1 1 587 193 56 ALA H H 8.9305 0.02 1 588 193 56 ALA HA H 5.1280 0.02 1 589 193 56 ALA HB H 0.7300 0.02 1 590 193 56 ALA C C 174.9211 0.1 1 591 193 56 ALA CA C 51.8867 0.1 1 592 193 56 ALA CB C 22.1810 0.1 1 593 193 56 ALA N N 125.6278 0.1 1 594 194 57 ASP H H 8.5051 0.02 1 595 194 57 ASP HA H 5.3870 0.02 1 596 194 57 ASP HB2 H 2.5770 0.02 2 597 194 57 ASP HB3 H 3.7070 0.02 2 598 194 57 ASP C C 173.6708 0.1 1 599 194 57 ASP CA C 52.0408 0.1 1 600 194 57 ASP CB C 44.0398 0.1 1 601 194 57 ASP N N 124.0838 0.1 1 602 195 58 ILE H H 9.3532 0.02 1 603 195 58 ILE HA H 4.0680 0.02 1 604 195 58 ILE HB H 2.1390 0.02 1 605 195 58 ILE HG12 H 1.8040 0.02 2 606 195 58 ILE HG13 H 1.8040 0.02 2 607 195 58 ILE HG2 H 0.9070 0.02 1 608 195 58 ILE HD1 H 0.7990 0.02 1 609 195 58 ILE C C 176.7450 0.1 1 610 195 58 ILE CA C 65.5529 0.1 1 611 195 58 ILE CB C 39.1090 0.1 1 612 195 58 ILE CG1 C 29.2120 0.1 1 613 195 58 ILE CG2 C 17.7400 0.1 1 614 195 58 ILE CD1 C 15.0730 0.1 1 615 195 58 ILE N N 117.1469 0.1 1 616 196 59 GLN H H 8.4537 0.02 1 617 196 59 GLN HA H 4.5530 0.02 1 618 196 59 GLN HB2 H 2.7280 0.02 2 619 196 59 GLN HB3 H 1.8210 0.02 2 620 196 59 GLN HG2 H 2.1950 0.02 2 621 196 59 GLN HG3 H 2.3500 0.02 2 622 196 59 GLN HE21 H 7.3024 0.02 2 623 196 59 GLN HE22 H 6.7759 0.02 2 624 196 59 GLN C C 174.4359 0.1 1 625 196 59 GLN CA C 56.0695 0.1 1 626 196 59 GLN CB C 28.3710 0.1 1 627 196 59 GLN CG C 33.8880 0.1 1 628 196 59 GLN N N 121.3759 0.1 1 629 196 59 GLN NE2 N 111.7077 0.1 1 630 197 60 LEU H H 7.7509 0.02 1 631 197 60 LEU HA H 4.6550 0.02 1 632 197 60 LEU HB2 H 1.9670 0.02 2 633 197 60 LEU HB3 H 1.9670 0.02 2 634 197 60 LEU HG H 1.6010 0.02 1 635 197 60 LEU HD1 H 0.3730 0.02 2 636 197 60 LEU HD2 H 0.4840 0.02 2 637 197 60 LEU C C 180.1722 0.1 1 638 197 60 LEU CA C 54.9276 0.1 1 639 197 60 LEU CB C 38.2360 0.1 1 640 197 60 LEU CG C 27.0210 0.1 1 641 197 60 LEU CD1 C 24.7970 0.1 2 642 197 60 LEU CD2 C 21.0110 0.1 2 643 197 60 LEU N N 127.6370 0.1 1 644 198 61 ALA H H 7.7526 0.02 1 645 198 61 ALA HA H 4.1120 0.02 1 646 198 61 ALA HB H 1.5610 0.02 1 647 198 61 ALA C C 178.2749 0.1 1 648 198 61 ALA CA C 56.7502 0.1 1 649 198 61 ALA CB C 20.3330 0.1 1 650 198 61 ALA N N 119.0334 0.1 1 651 199 62 ASP H H 8.5901 0.02 1 652 199 62 ASP HA H 4.7460 0.02 1 653 199 62 ASP HB2 H 2.6650 0.02 2 654 199 62 ASP HB3 H 3.1460 0.02 2 655 199 62 ASP C C 177.0736 0.1 1 656 199 62 ASP CA C 52.2469 0.1 1 657 199 62 ASP CB C 40.2580 0.1 1 658 199 62 ASP N N 113.7945 0.1 1 659 200 63 GLY H H 7.7553 0.02 1 660 200 63 GLY HA2 H 3.6560 0.02 2 661 200 63 GLY HA3 H 4.3380 0.02 2 662 200 63 GLY C C 174.3751 0.1 1 663 200 63 GLY CA C 45.2529 0.1 1 664 200 63 GLY N N 107.7057 0.1 1 665 201 64 SER H H 7.8367 0.02 1 666 201 64 SER HA H 4.3330 0.02 1 667 201 64 SER HB2 H 4.0320 0.02 2 668 201 64 SER HB3 H 4.0320 0.02 2 669 201 64 SER HG H 8.2589 0.02 1 670 201 64 SER C C 172.1986 0.1 1 671 201 64 SER CA C 58.9619 0.1 1 672 201 64 SER CB C 64.0081 0.1 1 673 201 64 SER N N 115.3967 0.1 1 674 202 65 SER H H 8.8446 0.02 1 675 202 65 SER HA H 5.5300 0.02 1 676 202 65 SER HB2 H 3.9080 0.02 2 677 202 65 SER HB3 H 3.9080 0.02 2 678 202 65 SER HG H 6.1778 0.02 1 679 202 65 SER C C 177.9906 0.1 1 680 202 65 SER CA C 54.3800 0.1 1 681 202 65 SER CB C 64.9859 0.1 1 682 202 65 SER N N 111.6177 0.1 1 683 203 66 GLY H H 11.0297 0.02 1 684 203 66 GLY HA2 H 3.8090 0.02 2 685 203 66 GLY HA3 H 5.1780 0.02 2 686 203 66 GLY C C 176.1290 0.1 1 687 203 66 GLY CA C 46.2114 0.1 1 688 203 66 GLY N N 118.5677 0.1 1 689 204 67 ILE H H 8.0565 0.02 1 690 204 67 ILE HA H 3.7490 0.02 1 691 204 67 ILE HB H 1.5930 0.02 1 692 204 67 ILE HG12 H 1.5540 0.02 2 693 204 67 ILE HG13 H 0.6611 0.02 2 694 204 67 ILE HG2 H 0.8600 0.02 1 695 204 67 ILE HD1 H 0.6770 0.02 1 696 204 67 ILE C C 177.9851 0.1 1 697 204 67 ILE CA C 66.1163 0.1 1 698 204 67 ILE CB C 38.2160 0.1 1 699 204 67 ILE CG1 C 29.7710 0.1 1 700 204 67 ILE CG2 C 17.6280 0.1 1 701 204 67 ILE CD1 C 14.6640 0.1 1 702 204 67 ILE N N 119.8959 0.1 1 703 205 68 ASP H H 6.7430 0.02 1 704 205 68 ASP HA H 4.3860 0.02 1 705 205 68 ASP HB2 H 2.4860 0.02 2 706 205 68 ASP HB3 H 2.8480 0.02 2 707 205 68 ASP C C 177.6773 0.1 1 708 205 68 ASP CA C 57.1365 0.1 1 709 205 68 ASP CB C 39.6720 0.1 1 710 205 68 ASP N N 119.1871 0.1 1 711 206 69 ALA H H 8.0457 0.02 1 712 206 69 ALA HA H 4.3900 0.02 1 713 206 69 ALA HB H 1.4020 0.02 1 714 206 69 ALA C C 179.1592 0.1 1 715 206 69 ALA CA C 54.3997 0.1 1 716 206 69 ALA CB C 18.5300 0.1 1 717 206 69 ALA N N 119.2026 0.1 1 718 207 70 VAL H H 8.1435 0.02 1 719 207 70 VAL HA H 3.4480 0.02 1 720 207 70 VAL HB H 2.4070 0.02 1 721 207 70 VAL HG1 H 1.0010 0.02 2 722 207 70 VAL HG2 H 0.7900 0.02 2 723 207 70 VAL C C 177.5611 0.1 1 724 207 70 VAL CA C 67.5807 0.1 1 725 207 70 VAL CB C 31.7010 0.1 1 726 207 70 VAL CG1 C 23.0250 0.1 2 727 207 70 VAL CG2 C 25.2050 0.1 2 728 207 70 VAL N N 117.4387 0.1 1 729 208 71 GLU H H 8.2686 0.02 1 730 208 71 GLU HA H 3.9600 0.02 1 731 208 71 GLU HB2 H 2.1490 0.02 2 732 208 71 GLU HB3 H 2.2300 0.02 2 733 208 71 GLU HG2 H 2.3240 0.02 2 734 208 71 GLU HG3 H 2.5140 0.02 2 735 208 71 GLU C C 180.2526 0.1 1 736 208 71 GLU CA C 60.1415 0.1 1 737 208 71 GLU CB C 28.9840 0.1 1 738 208 71 GLU CG C 36.9010 0.1 1 739 208 71 GLU N N 121.2675 0.1 1 740 209 72 ASP H H 8.4060 0.02 1 741 209 72 ASP HA H 4.2250 0.02 1 742 209 72 ASP HB2 H 2.6390 0.02 2 743 209 72 ASP HB3 H 3.2870 0.02 2 744 209 72 ASP C C 179.7199 0.1 1 745 209 72 ASP CA C 57.2545 0.1 1 746 209 72 ASP CB C 40.4340 0.1 1 747 209 72 ASP N N 120.4520 0.1 1 748 210 73 ILE H H 7.6915 0.02 1 749 210 73 ILE HA H 3.4840 0.02 1 750 210 73 ILE HB H 1.9970 0.02 1 751 210 73 ILE HG12 H 0.8790 0.02 2 752 210 73 ILE HG13 H 2.0610 0.02 2 753 210 73 ILE HG2 H 0.7340 0.02 1 754 210 73 ILE HD1 H 0.6870 0.02 1 755 210 73 ILE C C 177.6003 0.1 1 756 210 73 ILE CA C 66.0713 0.1 1 757 210 73 ILE CB C 38.7590 0.1 1 758 210 73 ILE CG1 C 29.6530 0.1 1 759 210 73 ILE CG2 C 17.7340 0.1 1 760 210 73 ILE CD1 C 15.0980 0.1 1 761 210 73 ILE N N 122.1436 0.1 1 762 211 74 LEU H H 8.9209 0.02 1 763 211 74 LEU HA H 4.9120 0.02 1 764 211 74 LEU HB2 H 1.5100 0.02 2 765 211 74 LEU HB3 H 1.7600 0.02 2 766 211 74 LEU HG H 1.8640 0.02 1 767 211 74 LEU HD1 H 0.9040 0.02 2 768 211 74 LEU HD2 H 1.1680 0.02 2 769 211 74 LEU C C 174.4372 0.1 1 770 211 74 LEU CA C 56.1480 0.1 1 771 211 74 LEU CB C 41.3000 0.1 1 772 211 74 LEU CG C 27.4800 0.1 1 773 211 74 LEU CD1 C 26.3320 0.1 2 774 211 74 LEU CD2 C 22.7180 0.1 2 775 211 74 LEU N N 119.4584 0.1 1 776 212 75 GLY H H 7.7277 0.02 1 777 212 75 GLY HA2 H 3.8030 0.02 2 778 212 75 GLY HA3 H 3.9700 0.02 2 779 212 75 GLY C C 174.1835 0.1 1 780 212 75 GLY CA C 45.8826 0.1 1 781 212 75 GLY N N 104.2693 0.1 1 782 213 76 GLN H H 7.8294 0.02 1 783 213 76 GLN HA H 4.2620 0.02 1 784 213 76 GLN HB2 H 1.6720 0.02 2 785 213 76 GLN HB3 H 1.6000 0.02 2 786 213 76 GLN HG2 H 1.9390 0.02 2 787 213 76 GLN HG3 H 2.1810 0.02 2 788 213 76 GLN HE21 H 6.6858 0.02 2 789 213 76 GLN HE22 H 7.1070 0.02 2 790 213 76 GLN C C 175.4433 0.1 1 791 213 76 GLN CA C 56.7353 0.1 1 792 213 76 GLN CB C 31.7360 0.1 1 793 213 76 GLN CG C 34.3450 0.1 1 794 213 76 GLN N N 118.2832 0.1 1 795 213 76 GLN NE2 N 110.9671 0.1 1 796 214 77 PHE H H 8.3326 0.02 1 797 214 77 PHE HA H 4.7840 0.02 1 798 214 77 PHE HB2 H 2.8040 0.02 2 799 214 77 PHE HB3 H 3.2520 0.02 2 800 214 77 PHE HD1 H 7.1050 0.02 3 801 214 77 PHE HD2 H 7.1050 0.02 3 802 214 77 PHE HE1 H 7.1500 0.02 3 803 214 77 PHE HE2 H 7.1500 0.02 3 804 214 77 PHE HZ H 7.1500 0.02 1 805 214 77 PHE C C 172.3790 0.1 1 806 214 77 PHE CA C 55.6370 0.1 1 807 214 77 PHE CB C 41.1100 0.1 1 808 214 77 PHE CD1 C 132.3200 0.1 3 809 214 77 PHE CD2 C 132.3200 0.1 3 810 214 77 PHE CE1 C 129.9100 0.1 3 811 214 77 PHE CE2 C 129.9100 0.1 3 812 214 77 PHE CZ C 129.9100 0.1 1 813 214 77 PHE N N 117.3477 0.1 1 814 215 78 ASP H H 8.2774 0.02 1 815 215 78 ASP HA H 4.7440 0.02 1 816 215 78 ASP HB2 H 2.5870 0.02 2 817 215 78 ASP HB3 H 2.7070 0.02 2 818 215 78 ASP C C 175.5947 0.1 1 819 215 78 ASP CA C 54.1440 0.1 1 820 215 78 ASP CB C 41.3470 0.1 1 821 215 78 ASP N N 118.4165 0.1 1 822 216 79 VAL H H 6.9519 0.02 1 823 216 79 VAL HA H 4.7240 0.02 1 824 216 79 VAL HB H 2.0350 0.02 1 825 216 79 VAL HG1 H 0.7720 0.02 2 826 216 79 VAL HG2 H 0.7805 0.02 2 827 216 79 VAL CA C 57.7103 0.1 1 828 216 79 VAL CB C 34.9080 0.1 1 829 216 79 VAL CG1 C 20.3300 0.1 2 830 216 79 VAL CG2 C 21.2827 0.1 2 831 216 79 VAL N N 121.2402 0.1 1 832 217 80 PRO HA H 4.5730 0.02 1 833 217 80 PRO HB2 H 1.6490 0.02 2 834 217 80 PRO HB3 H 2.3290 0.02 2 835 217 80 PRO HG2 H 2.0750 0.02 2 836 217 80 PRO HG3 H 1.9430 0.02 2 837 217 80 PRO HD2 H 3.8750 0.02 2 838 217 80 PRO HD3 H 3.7120 0.02 2 839 217 80 PRO C C 175.0905 0.1 1 840 217 80 PRO CA C 62.8256 0.1 1 841 217 80 PRO CB C 31.9180 0.1 1 842 217 80 PRO CG C 28.1550 0.1 1 843 217 80 PRO CD C 50.9880 0.1 1 844 218 81 VAL H H 8.1065 0.02 1 845 218 81 VAL HA H 4.8170 0.02 1 846 218 81 VAL HB H 1.7520 0.02 1 847 218 81 VAL HG1 H 0.2520 0.02 2 848 218 81 VAL HG2 H 0.8050 0.02 2 849 218 81 VAL C C 174.8778 0.1 1 850 218 81 VAL CA C 59.8602 0.1 1 851 218 81 VAL CB C 35.9500 0.1 1 852 218 81 VAL CG1 C 21.3050 0.1 2 853 218 81 VAL CG2 C 21.3510 0.1 2 854 218 81 VAL N N 120.5815 0.1 1 855 219 82 ILE H H 8.8453 0.02 1 856 219 82 ILE HA H 4.4400 0.02 1 857 219 82 ILE HB H 1.6190 0.02 1 858 219 82 ILE HG12 H 0.5680 0.02 2 859 219 82 ILE HG13 H 1.2350 0.02 2 860 219 82 ILE HG2 H 0.5970 0.02 1 861 219 82 ILE HD1 H 0.4120 0.02 1 862 219 82 ILE C C 175.6897 0.1 1 863 219 82 ILE CA C 59.5065 0.1 1 864 219 82 ILE CB C 40.4800 0.1 1 865 219 82 ILE CG1 C 25.8020 0.1 1 866 219 82 ILE CG2 C 16.8830 0.1 1 867 219 82 ILE CD1 C 15.5180 0.1 1 868 219 82 ILE N N 125.8222 0.1 1 869 220 83 PHE H H 8.1031 0.02 1 870 220 83 PHE HA H 5.3200 0.02 1 871 220 83 PHE HB2 H 2.7710 0.02 2 872 220 83 PHE HB3 H 2.9120 0.02 2 873 220 83 PHE HD1 H 7.2060 0.02 3 874 220 83 PHE HD2 H 7.2060 0.02 3 875 220 83 PHE HE1 H 7.0720 0.02 3 876 220 83 PHE HE2 H 7.0720 0.02 3 877 220 83 PHE HZ H 7.1640 0.02 1 878 220 83 PHE C C 175.2604 0.1 1 879 220 83 PHE CA C 58.4379 0.1 1 880 220 83 PHE CB C 41.9833 0.1 1 881 220 83 PHE CD1 C 131.7300 0.1 3 882 220 83 PHE CD2 C 131.7300 0.1 3 883 220 83 PHE CE1 C 130.4330 0.1 3 884 220 83 PHE CE2 C 130.4330 0.1 3 885 220 83 PHE CZ C 128.7887 0.1 1 886 220 83 PHE N N 126.1264 0.1 1 887 221 84 ILE H H 8.4200 0.02 1 888 221 84 ILE HA H 5.3610 0.02 1 889 221 84 ILE HB H 1.7780 0.02 1 890 221 84 ILE HG12 H 1.4504 0.02 2 891 221 84 ILE HG13 H 0.5538 0.02 2 892 221 84 ILE HG2 H 0.4380 0.02 1 893 221 84 ILE HD1 H 0.5180 0.02 1 894 221 84 ILE C C 175.4640 0.1 1 895 221 84 ILE CA C 60.7507 0.1 1 896 221 84 ILE CB C 37.9660 0.1 1 897 221 84 ILE CG1 C 27.3710 0.1 1 898 221 84 ILE CG2 C 18.3970 0.1 1 899 221 84 ILE CD1 C 15.6990 0.1 1 900 221 84 ILE N N 124.8403 0.1 1 901 222 85 THR H H 8.0054 0.02 1 902 222 85 THR HA H 5.7220 0.02 1 903 222 85 THR HB H 4.2290 0.02 1 904 222 85 THR HG1 H 9.0130 0.02 1 905 222 85 THR HG2 H 0.9300 0.02 1 906 222 85 THR C C 172.5874 0.1 1 907 222 85 THR CA C 58.8854 0.1 1 908 222 85 THR CB C 69.9082 0.1 1 909 222 85 THR CG2 C 17.4810 0.1 1 910 222 85 THR N N 115.8430 0.1 1 911 223 86 ALA H H 9.4952 0.02 1 912 223 86 ALA HA H 4.4980 0.02 1 913 223 86 ALA HB H 1.0350 0.02 1 914 223 86 ALA C C 176.0592 0.1 1 915 223 86 ALA CA C 52.0327 0.1 1 916 223 86 ALA CB C 19.6800 0.1 1 917 223 86 ALA N N 131.8359 0.1 1 918 224 87 TYR H H 9.7068 0.02 1 919 224 87 TYR HA H 5.2500 0.02 1 920 224 87 TYR HB2 H 2.6510 0.02 2 921 224 87 TYR HB3 H 3.0820 0.02 2 922 224 87 TYR HD1 H 7.5060 0.02 3 923 224 87 TYR HD2 H 7.5060 0.02 3 924 224 87 TYR HE1 H 6.9690 0.02 3 925 224 87 TYR HE2 H 6.9690 0.02 3 926 224 87 TYR CA C 55.3004 0.1 1 927 224 87 TYR CB C 38.8300 0.1 1 928 224 87 TYR CD1 C 133.6910 0.1 3 929 224 87 TYR CD2 C 133.6910 0.1 3 930 224 87 TYR CE1 C 117.9400 0.1 3 931 224 87 TYR CE2 C 117.9400 0.1 3 932 224 87 TYR N N 119.8981 0.1 1 933 225 88 PRO HA H 3.8800 0.02 1 934 225 88 PRO HB2 H 1.9070 0.02 2 935 225 88 PRO HB3 H 2.0990 0.02 2 936 225 88 PRO HG2 H 2.0800 0.02 2 937 225 88 PRO HG3 H 2.0800 0.02 2 938 225 88 PRO HD2 H 3.1640 0.02 2 939 225 88 PRO HD3 H 3.8990 0.02 2 940 225 88 PRO C C 177.7718 0.1 1 941 225 88 PRO CA C 65.1605 0.1 1 942 225 88 PRO CB C 32.0140 0.1 1 943 225 88 PRO CG C 27.7540 0.1 1 944 225 88 PRO CD C 50.8460 0.1 1 945 226 89 GLU H H 10.1456 0.02 1 946 226 89 GLU HA H 4.1020 0.02 1 947 226 89 GLU HB2 H 2.1940 0.02 2 948 226 89 GLU HB3 H 1.9830 0.02 2 949 226 89 GLU HG2 H 2.1910 0.02 2 950 226 89 GLU HG3 H 2.4840 0.02 2 951 226 89 GLU C C 178.6370 0.1 1 952 226 89 GLU CA C 59.1491 0.1 1 953 226 89 GLU CB C 27.4400 0.1 1 954 226 89 GLU CG C 35.4010 0.1 1 955 226 89 GLU N N 119.7714 0.1 1 956 227 90 ARG H H 7.9523 0.02 1 957 227 90 ARG HA H 4.0960 0.02 1 958 227 90 ARG HB2 H 1.8850 0.02 2 959 227 90 ARG HB3 H 1.8850 0.02 2 960 227 90 ARG HG2 H 1.8670 0.02 2 961 227 90 ARG HG3 H 1.7510 0.02 2 962 227 90 ARG HD2 H 3.1280 0.02 2 963 227 90 ARG HD3 H 3.0150 0.02 2 964 227 90 ARG C C 176.8042 0.1 1 965 227 90 ARG CA C 58.1181 0.1 1 966 227 90 ARG CB C 30.0620 0.1 1 967 227 90 ARG CG C 28.6770 0.1 1 968 227 90 ARG CD C 43.4920 0.1 1 969 227 90 ARG N N 119.6776 0.1 1 970 228 91 LEU H H 7.6330 0.02 1 971 228 91 LEU HA H 4.1330 0.02 1 972 228 91 LEU HB2 H 1.3650 0.02 2 973 228 91 LEU HB3 H 1.7120 0.02 2 974 228 91 LEU HG H 1.1590 0.02 1 975 228 91 LEU HD1 H 0.4180 0.02 2 976 228 91 LEU HD2 H 0.0270 0.02 2 977 228 91 LEU C C 177.1978 0.1 1 978 228 91 LEU CA C 55.2090 0.1 1 979 228 91 LEU CB C 43.1420 0.1 1 980 228 91 LEU CG C 26.7650 0.1 1 981 228 91 LEU CD1 C 26.9800 0.1 2 982 228 91 LEU CD2 C 22.6520 0.1 2 983 228 91 LEU N N 116.6820 0.1 1 984 229 92 LEU H H 7.2987 0.02 1 985 229 92 LEU HA H 4.5520 0.02 1 986 229 92 LEU HB2 H 1.6320 0.02 2 987 229 92 LEU HB3 H 1.6320 0.02 2 988 229 92 LEU HG H 1.5670 0.02 1 989 229 92 LEU HD1 H 0.8200 0.02 2 990 229 92 LEU HD2 H 0.7530 0.02 2 991 229 92 LEU C C 176.8612 0.1 1 992 229 92 LEU CA C 54.0650 0.1 1 993 229 92 LEU CB C 41.0613 0.1 1 994 229 92 LEU CG C 26.6480 0.1 1 995 229 92 LEU CD1 C 25.5670 0.1 2 996 229 92 LEU CD2 C 22.7640 0.1 2 997 229 92 LEU N N 120.4318 0.1 1 998 230 93 THR H H 7.4745 0.02 1 999 230 93 THR HA H 4.3200 0.02 1 1000 230 93 THR HB H 4.2980 0.02 1 1001 230 93 THR HG2 H 1.1500 0.02 1 1002 230 93 THR C C 175.5642 0.1 1 1003 230 93 THR CA C 61.8655 0.1 1 1004 230 93 THR CB C 69.8880 0.1 1 1005 230 93 THR CG2 C 21.9900 0.1 1 1006 230 93 THR N N 111.0615 0.1 1 1007 231 94 GLY H H 8.5946 0.02 1 1008 231 94 GLY HA2 H 3.8340 0.02 2 1009 231 94 GLY HA3 H 4.0880 0.02 2 1010 231 94 GLY C C 174.1230 0.1 1 1011 231 94 GLY CA C 45.7310 0.1 1 1012 231 94 GLY N N 110.2564 0.1 1 1013 232 95 ASP H H 8.2369 0.02 1 1014 232 95 ASP HA H 4.5570 0.02 1 1015 232 95 ASP HB2 H 2.6530 0.02 2 1016 232 95 ASP HB3 H 2.6530 0.02 2 1017 232 95 ASP C C 175.1247 0.1 1 1018 232 95 ASP CA C 54.3300 0.1 1 1019 232 95 ASP CB C 40.7640 0.1 1 1020 232 95 ASP N N 118.9073 0.1 1 1021 233 96 ARG H H 7.5307 0.02 1 1022 233 96 ARG HA H 4.6650 0.02 1 1023 233 96 ARG HB2 H 1.8260 0.02 2 1024 233 96 ARG HB3 H 1.7020 0.02 2 1025 233 96 ARG HG2 H 1.5900 0.02 2 1026 233 96 ARG HG3 H 1.5900 0.02 2 1027 233 96 ARG HD2 H 3.1820 0.02 2 1028 233 96 ARG HD3 H 3.1820 0.02 2 1029 233 96 ARG HE H 7.3945 0.02 1 1030 233 96 ARG CA C 53.8392 0.1 1 1031 233 96 ARG CB C 30.9310 0.1 1 1032 233 96 ARG CG C 26.9370 0.1 1 1033 233 96 ARG CD C 43.4100 0.1 1 1034 233 96 ARG N N 118.9569 0.1 1 1035 233 96 ARG NE N 84.4401 0.1 1 1036 234 97 PRO HA H 4.3900 0.02 1 1037 234 97 PRO HB2 H 1.8160 0.02 2 1038 234 97 PRO HB3 H 2.2820 0.02 2 1039 234 97 PRO HG2 H 1.9440 0.02 2 1040 234 97 PRO HG3 H 2.0060 0.02 2 1041 234 97 PRO HD2 H 3.5550 0.02 2 1042 234 97 PRO HD3 H 3.7700 0.02 2 1043 234 97 PRO C C 176.4806 0.1 1 1044 234 97 PRO CA C 62.7300 0.1 1 1045 234 97 PRO CB C 32.0920 0.1 1 1046 234 97 PRO CG C 27.7570 0.1 1 1047 234 97 PRO CD C 50.5240 0.1 1 1048 235 98 GLU H H 8.6400 0.02 1 1049 235 98 GLU HA H 4.2200 0.02 1 1050 235 98 GLU HB2 H 1.9230 0.02 2 1051 235 98 GLU HB3 H 1.8670 0.02 2 1052 235 98 GLU HG2 H 2.2810 0.02 2 1053 235 98 GLU HG3 H 2.2810 0.02 2 1054 235 98 GLU CA C 55.4050 0.1 1 1055 235 98 GLU CB C 28.9100 0.1 1 1056 235 98 GLU CG C 36.5130 0.1 1 1057 235 98 GLU N N 123.1880 0.1 1 1058 236 99 PRO HA H 4.5730 0.02 1 1059 236 99 PRO HB2 H 2.3110 0.02 2 1060 236 99 PRO HB3 H 1.9920 0.02 2 1061 236 99 PRO HG2 H 2.0030 0.02 2 1062 236 99 PRO HG3 H 1.9020 0.02 2 1063 236 99 PRO HD2 H 3.7330 0.02 2 1064 236 99 PRO HD3 H 3.5470 0.02 2 1065 236 99 PRO C C 176.3134 0.1 1 1066 236 99 PRO CA C 62.5148 0.1 1 1067 236 99 PRO CB C 31.8700 0.1 1 1068 236 99 PRO CG C 28.1640 0.1 1 1069 236 99 PRO CD C 49.9240 0.1 1 1070 237 100 THR H H 8.0940 0.02 1 1071 237 100 THR HA H 3.8080 0.02 1 1072 237 100 THR HB H 3.6320 0.02 1 1073 237 100 THR HG2 H 0.5990 0.02 1 1074 237 100 THR C C 174.1550 0.1 1 1075 237 100 THR CA C 65.2411 0.1 1 1076 237 100 THR CB C 69.3790 0.1 1 1077 237 100 THR CG2 C 22.1880 0.1 1 1078 237 100 THR N N 118.4105 0.1 1 1079 238 101 TYR H H 8.3966 0.02 1 1080 238 101 TYR HA H 4.9780 0.02 1 1081 238 101 TYR HB2 H 2.7280 0.02 2 1082 238 101 TYR HB3 H 3.3700 0.02 2 1083 238 101 TYR HD1 H 7.2170 0.02 3 1084 238 101 TYR HD2 H 7.2170 0.02 3 1085 238 101 TYR HE1 H 6.7810 0.02 3 1086 238 101 TYR HE2 H 6.7810 0.02 3 1087 238 101 TYR C C 173.7453 0.1 1 1088 238 101 TYR CA C 56.6025 0.1 1 1089 238 101 TYR CB C 41.1280 0.1 1 1090 238 101 TYR CD1 C 133.3150 0.1 3 1091 238 101 TYR CD2 C 133.3150 0.1 3 1092 238 101 TYR CE1 C 117.5300 0.1 3 1093 238 101 TYR CE2 C 117.5300 0.1 3 1094 238 101 TYR N N 118.0197 0.1 1 1095 239 102 LEU H H 8.6648 0.02 1 1096 239 102 LEU HA H 5.2200 0.02 1 1097 239 102 LEU HB2 H 1.2740 0.02 2 1098 239 102 LEU HB3 H 1.8090 0.02 2 1099 239 102 LEU HG H 1.4070 0.02 1 1100 239 102 LEU HD1 H 0.7700 0.02 2 1101 239 102 LEU HD2 H 0.8120 0.02 2 1102 239 102 LEU C C 174.4524 0.1 1 1103 239 102 LEU CA C 54.3948 0.1 1 1104 239 102 LEU CB C 45.2580 0.1 1 1105 239 102 LEU CG C 28.3280 0.1 1 1106 239 102 LEU CD1 C 24.7640 0.1 2 1107 239 102 LEU CD2 C 26.0480 0.1 2 1108 239 102 LEU N N 127.0379 0.1 1 1109 240 103 VAL H H 9.6917 0.02 1 1110 240 103 VAL HA H 4.3350 0.02 1 1111 240 103 VAL HB H 2.0080 0.02 1 1112 240 103 VAL HG1 H 0.8260 0.02 2 1113 240 103 VAL HG2 H 0.7400 0.02 2 1114 240 103 VAL C C 174.4254 0.1 1 1115 240 103 VAL CA C 61.1765 0.1 1 1116 240 103 VAL CB C 34.2950 0.1 1 1117 240 103 VAL CG1 C 21.9330 0.1 2 1118 240 103 VAL CG2 C 20.9170 0.1 2 1119 240 103 VAL N N 129.9379 0.1 1 1120 241 104 THR H H 8.1158 0.02 1 1121 241 104 THR HA H 5.0400 0.02 1 1122 241 104 THR HB H 4.2940 0.02 1 1123 241 104 THR HG2 H 1.2170 0.02 1 1124 241 104 THR C C 175.0852 0.1 1 1125 241 104 THR CA C 60.6802 0.1 1 1126 241 104 THR CB C 69.4809 0.1 1 1127 241 104 THR CG2 C 22.3450 0.1 1 1128 241 104 THR N N 116.8805 0.1 1 1129 242 105 LYS H H 7.3876 0.02 1 1130 242 105 LYS HA H 4.4190 0.02 1 1131 242 105 LYS HB2 H 1.9040 0.02 2 1132 242 105 LYS HB3 H 1.1679 0.02 2 1133 242 105 LYS HD2 H 1.4497 0.02 2 1134 242 105 LYS HD3 H 1.2820 0.02 2 1135 242 105 LYS HE2 H 2.7989 0.02 2 1136 242 105 LYS HE3 H 3.0324 0.02 2 1137 242 105 LYS CA C 53.9100 0.1 1 1138 242 105 LYS CB C 34.8000 0.1 1 1139 242 105 LYS CD C 26.9056 0.1 1 1140 242 105 LYS CE C 42.5420 0.1 1 1141 242 105 LYS N N 120.8684 0.1 1 1142 243 106 PRO HA H 4.4350 0.02 1 1143 243 106 PRO HB2 H 1.9420 0.02 2 1144 243 106 PRO HB3 H 2.2410 0.02 2 1145 243 106 PRO HG2 H 1.9060 0.02 2 1146 243 106 PRO HG3 H 1.9060 0.02 2 1147 243 106 PRO HD2 H 3.6170 0.02 2 1148 243 106 PRO HD3 H 3.4120 0.02 2 1149 243 106 PRO C C 175.8856 0.1 1 1150 243 106 PRO CA C 62.1622 0.1 1 1151 243 106 PRO CB C 34.3220 0.1 1 1152 243 106 PRO CG C 25.2040 0.1 1 1153 243 106 PRO CD C 50.4610 0.1 1 1154 244 107 PHE H H 7.9165 0.02 1 1155 244 107 PHE HA H 5.2860 0.02 1 1156 244 107 PHE HB2 H 2.9500 0.02 2 1157 244 107 PHE HB3 H 2.9500 0.02 2 1158 244 107 PHE HD1 H 6.6760 0.02 3 1159 244 107 PHE HD2 H 6.6760 0.02 3 1160 244 107 PHE HE1 H 6.9660 0.02 3 1161 244 107 PHE HE2 H 6.9660 0.02 3 1162 244 107 PHE HZ H 6.6776 0.02 1 1163 244 107 PHE C C 175.3563 0.1 1 1164 244 107 PHE CA C 54.4260 0.1 1 1165 244 107 PHE CB C 41.9310 0.1 1 1166 244 107 PHE CD1 C 132.3170 0.1 3 1167 244 107 PHE CD2 C 132.3170 0.1 3 1168 244 107 PHE CE1 C 129.4630 0.1 3 1169 244 107 PHE CE2 C 129.4530 0.1 3 1170 244 107 PHE CZ C 124.4513 0.1 1 1171 244 107 PHE N N 118.9825 0.1 1 1172 245 108 GLN H H 8.8749 0.02 1 1173 245 108 GLN HA H 4.7200 0.02 1 1174 245 108 GLN HB2 H 2.0750 0.02 2 1175 245 108 GLN HB3 H 2.3750 0.02 2 1176 245 108 GLN HG2 H 2.4940 0.02 2 1177 245 108 GLN HG3 H 2.4940 0.02 2 1178 245 108 GLN C C 177.7947 0.1 1 1179 245 108 GLN CA C 53.7350 0.1 1 1180 245 108 GLN CB C 30.1300 0.1 1 1181 245 108 GLN CG C 34.1270 0.1 1 1182 245 108 GLN N N 119.3269 0.1 1 1183 246 109 GLU H H 9.5008 0.02 1 1184 246 109 GLU HA H 3.8250 0.02 1 1185 246 109 GLU HB2 H 2.0880 0.02 2 1186 246 109 GLU HB3 H 2.2100 0.02 2 1187 246 109 GLU HG2 H 2.2600 0.02 2 1188 246 109 GLU HG3 H 2.6280 0.02 2 1189 246 109 GLU C C 178.5758 0.1 1 1190 246 109 GLU CA C 61.2356 0.1 1 1191 246 109 GLU CB C 29.5000 0.1 1 1192 246 109 GLU CG C 37.8740 0.1 1 1193 246 109 GLU N N 125.5526 0.1 1 1194 247 110 SER H H 8.8728 0.02 1 1195 247 110 SER HA H 4.0500 0.02 1 1196 247 110 SER HB2 H 3.9640 0.02 2 1197 247 110 SER HB3 H 4.0500 0.02 2 1198 247 110 SER C C 176.7092 0.1 1 1199 247 110 SER CA C 61.7100 0.1 1 1200 247 110 SER CB C 61.4420 0.1 1 1201 247 110 SER N N 113.4062 0.1 1 1202 248 111 THR H H 7.3524 0.02 1 1203 248 111 THR HA H 4.0900 0.02 1 1204 248 111 THR HB H 4.4200 0.02 1 1205 248 111 THR HG2 H 1.3670 0.02 1 1206 248 111 THR C C 177.3702 0.1 1 1207 248 111 THR CA C 65.5904 0.1 1 1208 248 111 THR CB C 68.5819 0.1 1 1209 248 111 THR CG2 C 23.3720 0.1 1 1210 248 111 THR N N 119.3194 0.1 1 1211 249 112 VAL H H 7.4692 0.02 1 1212 249 112 VAL HA H 3.2660 0.02 1 1213 249 112 VAL HB H 1.9720 0.02 1 1214 249 112 VAL HG1 H 0.5770 0.02 2 1215 249 112 VAL HG2 H 0.3590 0.02 2 1216 249 112 VAL C C 176.8660 0.1 1 1217 249 112 VAL CA C 67.6413 0.1 1 1218 249 112 VAL CB C 31.2900 0.1 1 1219 249 112 VAL CG1 C 22.0350 0.1 2 1220 249 112 VAL CG2 C 23.7630 0.1 2 1221 249 112 VAL N N 123.1667 0.1 1 1222 250 113 ARG H H 8.4457 0.02 1 1223 250 113 ARG HA H 3.7590 0.02 1 1224 250 113 ARG HB2 H 1.9550 0.02 2 1225 250 113 ARG HB3 H 1.9550 0.02 2 1226 250 113 ARG HG2 H 1.4170 0.02 2 1227 250 113 ARG HG3 H 1.8040 0.02 2 1228 250 113 ARG HD2 H 3.2180 0.02 2 1229 250 113 ARG HD3 H 3.2180 0.02 2 1230 250 113 ARG C C 178.6073 0.1 1 1231 250 113 ARG CA C 61.1750 0.1 1 1232 250 113 ARG CB C 30.7530 0.1 1 1233 250 113 ARG CG C 29.4680 0.1 1 1234 250 113 ARG CD C 43.3480 0.1 1 1235 250 113 ARG N N 118.3741 0.1 1 1236 251 114 THR H H 8.3403 0.02 1 1237 251 114 THR HA H 3.9500 0.02 1 1238 251 114 THR HB H 4.2600 0.02 1 1239 251 114 THR HG2 H 1.2720 0.02 1 1240 251 114 THR C C 176.3393 0.1 1 1241 251 114 THR CA C 66.2345 0.1 1 1242 251 114 THR CB C 68.9296 0.1 1 1243 251 114 THR CG2 C 22.1160 0.1 1 1244 251 114 THR N N 114.3545 0.1 1 1245 252 115 THR H H 7.9353 0.02 1 1246 252 115 THR HA H 3.9400 0.02 1 1247 252 115 THR HB H 3.9500 0.02 1 1248 252 115 THR HG1 H 5.1865 0.02 1 1249 252 115 THR HG2 H 1.1320 0.02 1 1250 252 115 THR C C 175.3326 0.1 1 1251 252 115 THR CA C 67.7440 0.1 1 1252 252 115 THR CB C 67.8909 0.1 1 1253 252 115 THR CG2 C 22.5700 0.1 1 1254 252 115 THR N N 119.2511 0.1 1 1255 253 116 ILE H H 8.2623 0.02 1 1256 253 116 ILE HA H 3.2110 0.02 1 1257 253 116 ILE HB H 1.7130 0.02 1 1258 253 116 ILE HG12 H 0.5130 0.02 2 1259 253 116 ILE HG13 H 1.7020 0.02 2 1260 253 116 ILE HG2 H 0.6130 0.02 1 1261 253 116 ILE HD1 H 0.5240 0.02 1 1262 253 116 ILE C C 176.4779 0.1 1 1263 253 116 ILE CA C 66.6950 0.1 1 1264 253 116 ILE CB C 37.6960 0.1 1 1265 253 116 ILE CG1 C 29.8130 0.1 1 1266 253 116 ILE CG2 C 16.8240 0.1 1 1267 253 116 ILE CD1 C 15.0930 0.1 1 1268 253 116 ILE N N 121.4281 0.1 1 1269 254 117 SER H H 7.5406 0.02 1 1270 254 117 SER HA H 4.0040 0.02 1 1271 254 117 SER HB2 H 4.1230 0.02 2 1272 254 117 SER HB3 H 4.1230 0.02 2 1273 254 117 SER C C 176.8815 0.1 1 1274 254 117 SER CA C 62.7290 0.1 1 1275 254 117 SER CB C 62.2240 0.1 1 1276 254 117 SER N N 112.2681 0.1 1 1277 255 118 GLN H H 8.0057 0.02 1 1278 255 118 GLN HA H 4.0320 0.02 1 1279 255 118 GLN HB2 H 2.1890 0.02 2 1280 255 118 GLN HB3 H 2.2550 0.02 2 1281 255 118 GLN HG2 H 2.4510 0.02 2 1282 255 118 GLN HG3 H 2.5940 0.02 2 1283 255 118 GLN HE21 H 6.7893 0.02 2 1284 255 118 GLN HE22 H 7.3657 0.02 2 1285 255 118 GLN C C 177.8399 0.1 1 1286 255 118 GLN CA C 58.9067 0.1 1 1287 255 118 GLN CB C 28.8390 0.1 1 1288 255 118 GLN CG C 34.2970 0.1 1 1289 255 118 GLN N N 120.8230 0.1 1 1290 255 118 GLN NE2 N 110.7495 0.1 1 1291 256 119 ALA H H 8.1342 0.02 1 1292 256 119 ALA HA H 3.9770 0.02 1 1293 256 119 ALA HB H 0.7050 0.02 1 1294 256 119 ALA C C 179.6117 0.1 1 1295 256 119 ALA CA C 54.3350 0.1 1 1296 256 119 ALA CB C 18.3750 0.1 1 1297 256 119 ALA N N 121.0720 0.1 1 1298 257 120 LEU H H 7.5433 0.02 1 1299 257 120 LEU HA H 4.2380 0.02 1 1300 257 120 LEU HB2 H 1.4090 0.02 2 1301 257 120 LEU HB3 H 1.6180 0.02 2 1302 257 120 LEU HG H 1.6290 0.02 1 1303 257 120 LEU HD1 H 0.4840 0.02 2 1304 257 120 LEU HD2 H 0.6830 0.02 2 1305 257 120 LEU C C 177.9691 0.1 1 1306 257 120 LEU CA C 55.2440 0.1 1 1307 257 120 LEU CB C 41.7652 0.1 1 1308 257 120 LEU CG C 26.3330 0.1 1 1309 257 120 LEU CD1 C 26.1810 0.1 2 1310 257 120 LEU CD2 C 22.8340 0.1 2 1311 257 120 LEU N N 113.6040 0.1 1 1312 258 121 PHE H H 7.8111 0.02 1 1313 258 121 PHE HA H 4.3530 0.02 1 1314 258 121 PHE HB2 H 3.0450 0.02 2 1315 258 121 PHE HB3 H 3.2240 0.02 2 1316 258 121 PHE HD1 H 6.9680 0.02 3 1317 258 121 PHE HD2 H 6.9680 0.02 3 1318 258 121 PHE HE1 H 7.2700 0.02 3 1319 258 121 PHE HE2 H 7.2700 0.02 3 1320 258 121 PHE HZ H 7.2700 0.02 1 1321 258 121 PHE C C 176.6742 0.1 1 1322 258 121 PHE CA C 59.9712 0.1 1 1323 258 121 PHE CB C 39.4060 0.1 1 1324 258 121 PHE CD1 C 131.0410 0.1 3 1325 258 121 PHE CD2 C 131.0410 0.1 3 1326 258 121 PHE CE1 C 130.7600 0.1 3 1327 258 121 PHE CE2 C 130.7600 0.1 3 1328 258 121 PHE CZ C 130.7600 0.1 1 1329 258 121 PHE N N 120.9760 0.1 1 1330 259 122 PHE H H 8.0630 0.02 1 1331 259 122 PHE HA H 4.4470 0.02 1 1332 259 122 PHE HB2 H 3.1080 0.02 2 1333 259 122 PHE HB3 H 3.2240 0.02 2 1334 259 122 PHE HD1 H 7.3870 0.02 3 1335 259 122 PHE HD2 H 7.3870 0.02 3 1336 259 122 PHE HE1 H 7.3850 0.02 3 1337 259 122 PHE HE2 H 7.3850 0.02 3 1338 259 122 PHE HZ H 7.3850 0.02 1 1339 259 122 PHE C C 175.9218 0.1 1 1340 259 122 PHE CA C 58.7410 0.1 1 1341 259 122 PHE CB C 39.0510 0.1 1 1342 259 122 PHE CD1 C 131.4150 0.1 3 1343 259 122 PHE CD2 C 131.4150 0.1 3 1344 259 122 PHE CE1 C 131.4140 0.1 3 1345 259 122 PHE CE2 C 131.4140 0.1 3 1346 259 122 PHE CZ C 131.4140 0.1 1 1347 259 122 PHE N N 118.9726 0.1 1 1348 260 123 GLN H H 7.7794 0.02 1 1349 260 123 GLN HA H 4.2000 0.02 1 1350 260 123 GLN HB2 H 2.0390 0.02 2 1351 260 123 GLN HB3 H 2.0390 0.02 2 1352 260 123 GLN HG2 H 2.2850 0.02 2 1353 260 123 GLN HG3 H 2.2850 0.02 2 1354 260 123 GLN HE21 H 7.5206 0.02 2 1355 260 123 GLN HE22 H 6.8785 0.02 2 1356 260 123 GLN C C 175.5969 0.1 1 1357 260 123 GLN CA C 56.4080 0.1 1 1358 260 123 GLN CB C 29.4600 0.1 1 1359 260 123 GLN CG C 33.7990 0.1 1 1360 260 123 GLN N N 120.2804 0.1 1 1361 260 123 GLN NE2 N 111.7069 0.1 1 1362 261 124 ASN H H 8.1453 0.02 1 1363 261 124 ASN HA H 4.7100 0.02 1 1364 261 124 ASN HB2 H 2.6760 0.02 2 1365 261 124 ASN HB3 H 2.7920 0.02 2 1366 261 124 ASN HD21 H 7.5569 0.02 2 1367 261 124 ASN HD22 H 6.9307 0.02 2 1368 261 124 ASN C C 174.8209 0.1 1 1369 261 124 ASN CA C 53.2852 0.1 1 1370 261 124 ASN CB C 39.3750 0.1 1 1371 261 124 ASN N N 118.7427 0.1 1 1372 261 124 ASN ND2 N 113.0233 0.1 1 1373 262 125 SER H H 8.1147 0.02 1 1374 262 125 SER HA H 4.7000 0.02 1 1375 262 125 SER HB2 H 3.7460 0.02 2 1376 262 125 SER HB3 H 3.7460 0.02 2 1377 262 125 SER CA C 56.5041 0.1 1 1378 262 125 SER CB C 63.3516 0.1 1 1379 262 125 SER N N 117.0801 0.1 1 1380 263 126 PRO HA H 4.4860 0.02 1 1381 263 126 PRO HB2 H 2.2900 0.02 2 1382 263 126 PRO HB3 H 2.2900 0.02 2 1383 263 126 PRO HG2 H 1.9350 0.02 2 1384 263 126 PRO HG3 H 2.0080 0.02 2 1385 263 126 PRO HD2 H 3.7510 0.02 2 1386 263 126 PRO HD3 H 3.7510 0.02 2 1387 263 126 PRO C C 177.1137 0.1 1 1388 263 126 PRO CA C 63.4350 0.1 1 1389 263 126 PRO CB C 32.3260 0.1 1 1390 263 126 PRO CG C 27.5670 0.1 1 1391 263 126 PRO CD C 50.7310 0.1 1 1392 264 127 THR H H 8.1329 0.02 1 1393 264 127 THR HA H 4.3080 0.02 1 1394 264 127 THR HB H 4.2110 0.02 1 1395 264 127 THR HG2 H 1.2220 0.02 1 1396 264 127 THR C C 174.1371 0.1 1 1397 264 127 THR CA C 61.8551 0.1 1 1398 264 127 THR CB C 69.8659 0.1 1 1399 264 127 THR CG2 C 21.8060 0.1 1 1400 264 127 THR N N 113.9920 0.1 1 1401 265 128 ALA H H 8.2214 0.02 1 1402 265 128 ALA HA H 4.4110 0.02 1 1403 265 128 ALA HB H 1.3850 0.02 1 1404 265 128 ALA C C 176.5793 0.1 1 1405 265 128 ALA CA C 52.5714 0.1 1 1406 265 128 ALA CB C 19.4521 0.1 1 1407 265 128 ALA N N 127.5006 0.1 1 1408 266 129 VAL H H 7.6880 0.02 1 1409 266 129 VAL HA H 4.0330 0.02 1 1410 266 129 VAL HB H 2.0780 0.02 1 1411 266 129 VAL HG1 H 0.8940 0.02 2 1412 266 129 VAL HG2 H 0.8790 0.02 2 1413 266 129 VAL CA C 63.5396 0.1 1 1414 266 129 VAL CB C 33.3371 0.1 1 1415 266 129 VAL CG1 C 22.2000 0.1 2 1416 266 129 VAL CG2 C 22.2000 0.1 2 1417 266 129 VAL N N 123.4314 0.1 1 stop_ save_