data_26535 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of the BeF3-activated PmrA response regulator from Klebsiella pneumoniae in complex with the promoter DNA ; _BMRB_accession_number 26535 _BMRB_flat_file_name bmr26535.str _Entry_type original _Submission_date 2015-03-09 _Accession_date 2015-03-09 _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 Lou Yuan-Chao . . 2 Kao Yi-Fen . . 3 Chen Chinpan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 299 "13C chemical shifts" 502 "15N chemical shifts" 200 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-13 update BMRB 'update entry citation' 2015-11-12 original author 'original release' stop_ _Original_release_date 2015-11-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and dynamics of polymyxin-resistance-associated response regulator PmrA in complex with promoter DNA ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26564787 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lou Yuan-Chao . . 2 Weng Tsai-Hsuan . . 3 Li Yi-Chuan . . 4 Kao Yi-Fen . . 5 Chou Shan-Ho . . 6 Hsiao Chwan-Deng . . 7 Chen Chinpan . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8838 _Page_last 8838 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PmrA-DNA complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $PmrA 'subunit 2' $PmrA DNA $DNA 'BERYLLIUM TRIFLUORIDE ION' $entity_BEF 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_PmrA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PmrA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 231 _Mol_residue_sequence ; MKILVIEDDALLLQGLILAM QSEGYVCDGVSTAHEAALSL ASNHYSLIVLDLGLPDEDGL HFLSRMRREKMTQPVLILTA RDTLEDRISGLDTGADDYLV KPFALEELNARIRALLRRHN NQGDNEISVGNLRLNVTRRL VWLGETALDLTPKEYALLSR LMMKAGSPVHREILYNDIYS GDNEPATNTLEVHIHNLREK IGKSRIRTVRGFGYMLANND DTELEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 LYS 3 3 ILE 4 4 LEU 5 5 VAL 6 6 ILE 7 7 GLU 8 8 ASP 9 9 ASP 10 10 ALA 11 11 LEU 12 12 LEU 13 13 LEU 14 14 GLN 15 15 GLY 16 16 LEU 17 17 ILE 18 18 LEU 19 19 ALA 20 20 MET 21 21 GLN 22 22 SER 23 23 GLU 24 24 GLY 25 25 TYR 26 26 VAL 27 27 CYS 28 28 ASP 29 29 GLY 30 30 VAL 31 31 SER 32 32 THR 33 33 ALA 34 34 HIS 35 35 GLU 36 36 ALA 37 37 ALA 38 38 LEU 39 39 SER 40 40 LEU 41 41 ALA 42 42 SER 43 43 ASN 44 44 HIS 45 45 TYR 46 46 SER 47 47 LEU 48 48 ILE 49 49 VAL 50 50 LEU 51 51 ASP 52 52 LEU 53 53 GLY 54 54 LEU 55 55 PRO 56 56 ASP 57 57 GLU 58 58 ASP 59 59 GLY 60 60 LEU 61 61 HIS 62 62 PHE 63 63 LEU 64 64 SER 65 65 ARG 66 66 MET 67 67 ARG 68 68 ARG 69 69 GLU 70 70 LYS 71 71 MET 72 72 THR 73 73 GLN 74 74 PRO 75 75 VAL 76 76 LEU 77 77 ILE 78 78 LEU 79 79 THR 80 80 ALA 81 81 ARG 82 82 ASP 83 83 THR 84 84 LEU 85 85 GLU 86 86 ASP 87 87 ARG 88 88 ILE 89 89 SER 90 90 GLY 91 91 LEU 92 92 ASP 93 93 THR 94 94 GLY 95 95 ALA 96 96 ASP 97 97 ASP 98 98 TYR 99 99 LEU 100 100 VAL 101 101 LYS 102 102 PRO 103 103 PHE 104 104 ALA 105 105 LEU 106 106 GLU 107 107 GLU 108 108 LEU 109 109 ASN 110 110 ALA 111 111 ARG 112 112 ILE 113 113 ARG 114 114 ALA 115 115 LEU 116 116 LEU 117 117 ARG 118 118 ARG 119 119 HIS 120 120 ASN 121 121 ASN 122 122 GLN 123 123 GLY 124 124 ASP 125 125 ASN 126 126 GLU 127 127 ILE 128 128 SER 129 129 VAL 130 130 GLY 131 131 ASN 132 132 LEU 133 133 ARG 134 134 LEU 135 135 ASN 136 136 VAL 137 137 THR 138 138 ARG 139 139 ARG 140 140 LEU 141 141 VAL 142 142 TRP 143 143 LEU 144 144 GLY 145 145 GLU 146 146 THR 147 147 ALA 148 148 LEU 149 149 ASP 150 150 LEU 151 151 THR 152 152 PRO 153 153 LYS 154 154 GLU 155 155 TYR 156 156 ALA 157 157 LEU 158 158 LEU 159 159 SER 160 160 ARG 161 161 LEU 162 162 MET 163 163 MET 164 164 LYS 165 165 ALA 166 166 GLY 167 167 SER 168 168 PRO 169 169 VAL 170 170 HIS 171 171 ARG 172 172 GLU 173 173 ILE 174 174 LEU 175 175 TYR 176 176 ASN 177 177 ASP 178 178 ILE 179 179 TYR 180 180 SER 181 181 GLY 182 182 ASP 183 183 ASN 184 184 GLU 185 185 PRO 186 186 ALA 187 187 THR 188 188 ASN 189 189 THR 190 190 LEU 191 191 GLU 192 192 VAL 193 193 HIS 194 194 ILE 195 195 HIS 196 196 ASN 197 197 LEU 198 198 ARG 199 199 GLU 200 200 LYS 201 201 ILE 202 202 GLY 203 203 LYS 204 204 SER 205 205 ARG 206 206 ILE 207 207 ARG 208 208 THR 209 209 VAL 210 210 ARG 211 211 GLY 212 212 PHE 213 213 GLY 214 214 TYR 215 215 MET 216 216 LEU 217 217 ALA 218 218 ASN 219 219 ASN 220 220 ASP 221 221 ASP 222 222 THR 223 223 GLU 224 224 LEU 225 225 GLU 226 226 HIS 227 227 HIS 228 228 HIS 229 229 HIS 230 230 HIS 231 231 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DNA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 25 _Mol_residue_sequence ; ATTTCTTAATATTATCCTAA GCAAG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DA 2 2 DT 3 3 DT 4 4 DT 5 5 DC 6 6 DT 7 7 DT 8 8 DA 9 9 DA 10 10 DT 11 11 DA 12 12 DT 13 13 DT 14 14 DA 15 15 DT 16 16 DC 17 17 DC 18 18 DT 19 19 DA 20 20 DA 21 21 DG 22 22 DC 23 23 DA 24 24 DA 25 25 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_BEF _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'BERYLLIUM TRIFLUORIDE ION' _BMRB_code BEF _PDB_code BEF _Molecular_mass 66.007 _Mol_charge -1 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons BE BE BE . -1 . ? F1 F1 F . 0 . ? F2 F2 F . 0 . ? F3 F3 F . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING BE F1 ? ? SING BE F2 ? ? SING BE F3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PmrA enterobacteria 573 Bacteria . klebsiella pneumoniae 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 $PmrA 'recombinant technology' . Escherichia coli 'BL21 DE3' pet29b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'PmrA + 25bp DNA (1:1)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PmrA 0.5 mM '[U-99% 13C; U-99% 15N; U-95% 2H]]' $DNA 0.5 mM 'natural abundance' TRIS 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.22 . M pH 8.0 . pH pressure 1 . atm temperature 310 . 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_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' 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 'subunit 1' _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 LYS C C 175.3670 0.20 1 2 2 2 LYS CA C 54.7650 0.20 1 3 3 3 ILE H H 9.0840 0.02 1 4 3 3 ILE HD1 H 0.1214 0.02 1 5 3 3 ILE C C 173.6150 0.20 1 6 3 3 ILE CA C 58.9100 0.20 1 7 3 3 ILE CD1 C 11.9922 0.20 1 8 3 3 ILE N N 126.7320 0.20 1 9 4 4 LEU H H 7.8180 0.02 1 10 4 4 LEU HD1 H 0.4935 0.02 1 11 4 4 LEU HD2 H 0.4236 0.02 1 12 4 4 LEU C C 173.4230 0.20 1 13 4 4 LEU CA C 52.4020 0.20 1 14 4 4 LEU CD1 C 21.9745 0.20 1 15 4 4 LEU CD2 C 26.5330 0.20 1 16 4 4 LEU N N 128.3740 0.20 1 17 5 5 VAL H H 8.6930 0.02 1 18 5 5 VAL HG1 H 0.7295 0.02 1 19 5 5 VAL HG2 H 0.5995 0.02 1 20 5 5 VAL C C 173.3650 0.20 1 21 5 5 VAL CA C 60.6230 0.20 1 22 5 5 VAL CG1 C 22.7402 0.20 1 23 5 5 VAL CG2 C 21.3738 0.20 1 24 5 5 VAL N N 127.1250 0.20 1 25 6 6 ILE H H 8.5430 0.02 1 26 6 6 ILE HD1 H 0.4500 0.02 1 27 6 6 ILE C C 173.6740 0.20 1 28 6 6 ILE CA C 59.1840 0.20 1 29 6 6 ILE CD1 C 16.8838 0.20 1 30 6 6 ILE N N 128.2420 0.20 1 31 7 7 GLU H H 8.2370 0.02 1 32 7 7 GLU C C 173.2620 0.20 1 33 7 7 GLU CA C 56.0670 0.20 1 34 7 7 GLU N N 125.7730 0.20 1 35 8 8 ASP H H 8.6110 0.02 1 36 8 8 ASP C C 176.2790 0.20 1 37 8 8 ASP CA C 54.1490 0.20 1 38 8 8 ASP N N 123.9360 0.20 1 39 9 9 ASP H H 10.3570 0.02 1 40 9 9 ASP C C 175.9410 0.20 1 41 9 9 ASP CA C 53.6350 0.20 1 42 9 9 ASP N N 127.3000 0.20 1 43 10 10 ALA H H 8.3680 0.02 1 44 10 10 ALA C C 180.2540 0.20 1 45 10 10 ALA CA C 54.7310 0.20 1 46 10 10 ALA N N 130.6000 0.20 1 47 11 11 LEU H H 7.8680 0.02 1 48 11 11 LEU HD1 H 0.9197 0.02 1 49 11 11 LEU HD2 H 0.8471 0.02 1 50 11 11 LEU C C 180.2410 0.20 1 51 11 11 LEU CA C 57.0950 0.20 1 52 11 11 LEU CD1 C 24.3055 0.20 1 53 11 11 LEU CD2 C 23.5081 0.20 1 54 11 11 LEU N N 118.6780 0.20 1 55 12 12 LEU H H 7.7030 0.02 1 56 12 12 LEU HD1 H 0.9777 0.02 1 57 12 12 LEU C C 178.7240 0.20 1 58 12 12 LEU CA C 56.8210 0.20 1 59 12 12 LEU CD1 C 24.3670 0.20 1 60 12 12 LEU N N 124.1980 0.20 1 61 13 13 LEU H H 8.8340 0.02 1 62 13 13 LEU HD1 H 0.8214 0.02 1 63 13 13 LEU HD2 H 0.5974 0.02 1 64 13 13 LEU C C 177.6780 0.20 1 65 13 13 LEU CA C 58.2940 0.20 1 66 13 13 LEU CD1 C 23.4512 0.20 1 67 13 13 LEU CD2 C 26.7500 0.20 1 68 13 13 LEU N N 120.1160 0.20 1 69 14 14 GLN H H 7.4850 0.02 1 70 14 14 GLN C C 178.8560 0.20 1 71 14 14 GLN CA C 58.3620 0.20 1 72 14 14 GLN N N 114.9560 0.20 1 73 15 15 GLY H H 7.7040 0.02 1 74 15 15 GLY C C 177.0160 0.20 1 75 15 15 GLY CA C 46.3730 0.20 1 76 15 15 GLY N N 106.3830 0.20 1 77 16 16 LEU H H 8.8370 0.02 1 78 16 16 LEU HD1 H 0.6133 0.02 1 79 16 16 LEU HD2 H 0.6566 0.02 1 80 16 16 LEU C C 178.6500 0.20 1 81 16 16 LEU CA C 57.6090 0.20 1 82 16 16 LEU CD1 C 26.0627 0.20 1 83 16 16 LEU CD2 C 23.1738 0.20 1 84 16 16 LEU N N 124.6900 0.20 1 85 17 17 ILE H H 8.2640 0.02 1 86 17 17 ILE HD1 H 0.7424 0.02 1 87 17 17 ILE C C 178.5920 0.20 1 88 17 17 ILE CA C 65.2820 0.20 1 89 17 17 ILE CD1 C 13.5409 0.20 1 90 17 17 ILE N N 120.1540 0.20 1 91 18 18 LEU H H 7.5230 0.02 1 92 18 18 LEU HD1 H 0.8943 0.02 1 93 18 18 LEU C C 178.5900 0.20 1 94 18 18 LEU CA C 57.4710 0.20 1 95 18 18 LEU CD1 C 23.3176 0.20 1 96 18 18 LEU N N 118.3920 0.20 1 97 19 19 ALA H H 8.2060 0.02 1 98 19 19 ALA C C 180.8870 0.20 1 99 19 19 ALA CA C 54.5590 0.20 1 100 19 19 ALA N N 123.1830 0.20 1 101 20 20 MET H H 8.6240 0.02 1 102 20 20 MET C C 179.7250 0.20 1 103 20 20 MET CA C 57.0260 0.20 1 104 20 20 MET N N 118.1090 0.20 1 105 21 21 GLN H H 8.4990 0.02 1 106 21 21 GLN C C 181.6100 0.20 1 107 21 21 GLN CA C 58.1230 0.20 1 108 21 21 GLN N N 120.0940 0.20 1 109 22 22 SER H H 8.2700 0.02 1 110 22 22 SER C C 175.5880 0.20 1 111 22 22 SER CA C 61.2740 0.20 1 112 22 22 SER N N 117.7620 0.20 1 113 23 23 GLU H H 7.1810 0.02 1 114 23 23 GLU C C 175.7790 0.20 1 115 23 23 GLU CA C 55.4160 0.20 1 116 23 23 GLU N N 119.4690 0.20 1 117 24 24 GLY H H 7.5670 0.02 1 118 24 24 GLY C C 174.2480 0.20 1 119 24 24 GLY CA C 44.0780 0.20 1 120 24 24 GLY N N 105.5250 0.20 1 121 25 25 TYR H H 7.4030 0.02 1 122 25 25 TYR C C 176.1180 0.20 1 123 25 25 TYR CA C 55.4160 0.20 1 124 25 25 TYR N N 120.3590 0.20 1 125 26 26 VAL H H 8.2460 0.02 1 126 26 26 VAL HG1 H 1.0213 0.02 1 127 26 26 VAL HG2 H 0.9797 0.02 1 128 26 26 VAL C C 175.4110 0.20 1 129 26 26 VAL CA C 62.4040 0.20 1 130 26 26 VAL CG1 C 21.2266 0.20 1 131 26 26 VAL CG2 C 21.4625 0.20 1 132 26 26 VAL N N 122.6940 0.20 1 133 27 27 CYS H H 8.9000 0.02 1 134 27 27 CYS C C 172.5550 0.20 1 135 27 27 CYS CA C 56.4780 0.20 1 136 27 27 CYS N N 127.7680 0.20 1 137 28 28 ASP H H 8.6500 0.02 1 138 28 28 ASP C C 174.1890 0.20 1 139 28 28 ASP CA C 52.5050 0.20 1 140 28 28 ASP N N 127.2870 0.20 1 141 29 29 GLY H H 8.5790 0.02 1 142 29 29 GLY C C 172.6340 0.20 1 143 29 29 GLY CA C 44.6940 0.20 1 144 29 29 GLY N N 107.9740 0.20 1 145 30 30 VAL H H 9.0640 0.02 1 146 30 30 VAL HG1 H 0.7250 0.02 1 147 30 30 VAL HG2 H 0.6462 0.02 1 148 30 30 VAL C C 174.2780 0.20 1 149 30 30 VAL CA C 58.6710 0.20 1 150 30 30 VAL CG1 C 22.0178 0.20 1 151 30 30 VAL CG2 C 19.1793 0.20 1 152 30 30 VAL N N 118.9690 0.20 1 153 31 31 SER H H 8.2000 0.02 1 154 31 31 SER C C 172.4230 0.20 1 155 31 31 SER CA C 57.9170 0.20 1 156 31 31 SER N N 111.9470 0.20 1 157 32 32 THR H H 6.8770 0.02 1 158 32 32 THR C C 173.8650 0.20 1 159 32 32 THR CA C 58.4650 0.20 1 160 32 32 THR N N 104.2770 0.20 1 161 33 33 ALA H H 10.5060 0.02 1 162 33 33 ALA C C 180.6820 0.20 1 163 33 33 ALA CA C 54.3540 0.20 1 164 33 33 ALA N N 128.6530 0.20 1 165 34 34 HIS H H 9.5340 0.02 1 166 34 34 HIS C C 178.2230 0.20 1 167 34 34 HIS CA C 59.5270 0.20 1 168 34 34 HIS N N 120.2490 0.20 1 169 35 35 GLU H H 7.8090 0.02 1 170 35 35 GLU C C 179.8280 0.20 1 171 35 35 GLU CA C 58.4650 0.20 1 172 35 35 GLU N N 117.3450 0.20 1 173 36 36 ALA H H 7.9080 0.02 1 174 36 36 ALA C C 178.4880 0.20 1 175 36 36 ALA CA C 55.1030 0.20 1 176 36 36 ALA N N 123.5720 0.20 1 177 37 37 ALA H H 8.4510 0.02 1 178 37 37 ALA C C 180.9910 0.20 1 179 37 37 ALA CA C 54.8190 0.20 1 180 37 37 ALA N N 120.7070 0.20 1 181 38 38 LEU H H 7.4780 0.02 1 182 38 38 LEU HD1 H 0.7368 0.02 1 183 38 38 LEU HD2 H 0.7698 0.02 1 184 38 38 LEU C C 180.5620 0.20 1 185 38 38 LEU CA C 57.4560 0.20 1 186 38 38 LEU CD1 C 24.8149 0.20 1 187 38 38 LEU CD2 C 22.7212 0.20 1 188 38 38 LEU N N 118.8330 0.20 1 189 39 39 SER H H 8.2320 0.02 1 190 39 39 SER C C 177.1040 0.20 1 191 39 39 SER CA C 63.1820 0.20 1 192 39 39 SER N N 118.7160 0.20 1 193 40 40 LEU H H 8.5780 0.02 1 194 40 40 LEU HD1 H 0.9024 0.02 1 195 40 40 LEU HD2 H 0.9484 0.02 1 196 40 40 LEU C C 177.4130 0.20 1 197 40 40 LEU CA C 57.1440 0.20 1 198 40 40 LEU CD1 C 25.9956 0.20 1 199 40 40 LEU CD2 C 24.0095 0.20 1 200 40 40 LEU N N 122.2860 0.20 1 201 41 41 ALA H H 7.2990 0.02 1 202 41 41 ALA C C 178.8560 0.20 1 203 41 41 ALA CA C 53.0050 0.20 1 204 41 41 ALA N N 117.7180 0.20 1 205 42 42 SER H H 7.3640 0.02 1 206 42 42 SER C C 173.1150 0.20 1 207 42 42 SER CA C 58.6180 0.20 1 208 42 42 SER N N 110.2720 0.20 1 209 43 43 ASN H H 7.7930 0.02 1 210 43 43 ASN CA C 51.7860 0.20 1 211 43 43 ASN N N 119.4130 0.20 1 212 44 44 HIS C C 174.5280 0.20 1 213 44 44 HIS CA C 54.3090 0.20 1 214 45 45 TYR H H 7.9940 0.02 1 215 45 45 TYR C C 175.4110 0.20 1 216 45 45 TYR CA C 57.7390 0.20 1 217 45 45 TYR N N 123.6780 0.20 1 218 46 46 SER H H 9.3830 0.02 1 219 46 46 SER C C 172.5110 0.20 1 220 46 46 SER CA C 59.7810 0.20 1 221 46 46 SER N N 117.2680 0.20 1 222 47 47 LEU H H 7.1640 0.02 1 223 47 47 LEU HD1 H 0.7255 0.02 1 224 47 47 LEU HD2 H 0.5482 0.02 1 225 47 47 LEU C C 173.6740 0.20 1 226 47 47 LEU CA C 55.1310 0.20 1 227 47 47 LEU CD1 C 28.7778 0.20 1 228 47 47 LEU CD2 C 27.2529 0.20 1 229 47 47 LEU N N 118.0650 0.20 1 230 48 48 ILE H H 8.1980 0.02 1 231 48 48 ILE HD1 H 0.6572 0.02 1 232 48 48 ILE C C 173.7320 0.20 1 233 48 48 ILE CA C 59.0710 0.20 1 234 48 48 ILE CD1 C 14.6915 0.20 1 235 48 48 ILE N N 125.8450 0.20 1 236 49 49 VAL H H 9.0050 0.02 1 237 49 49 VAL HG1 H 0.6944 0.02 1 238 49 49 VAL HG2 H 0.5934 0.02 1 239 49 49 VAL C C 173.2760 0.20 1 240 49 49 VAL CA C 61.0280 0.20 1 241 49 49 VAL CG1 C 21.3943 0.20 1 242 49 49 VAL CG2 C 21.0860 0.20 1 243 49 49 VAL N N 129.9480 0.20 1 244 50 50 LEU H H 8.7050 0.02 1 245 50 50 LEU HD1 H 0.7168 0.02 1 246 50 50 LEU HD2 H 0.8500 0.02 1 247 50 50 LEU C C 173.6610 0.20 1 248 50 50 LEU CA C 53.5150 0.20 1 249 50 50 LEU CD1 C 27.2346 0.20 1 250 50 50 LEU CD2 C 25.0980 0.20 1 251 50 50 LEU N N 129.9480 0.20 1 252 51 51 ASP H H 8.0010 0.02 1 253 51 51 ASP C C 174.8520 0.20 1 254 51 51 ASP CA C 51.9560 0.20 1 255 51 51 ASP N N 128.5840 0.20 1 256 52 52 LEU H H 6.4270 0.02 1 257 52 52 LEU HD1 H 1.0295 0.02 1 258 52 52 LEU HD2 H 0.5687 0.02 1 259 52 52 LEU C C 178.3410 0.20 1 260 52 52 LEU CA C 55.6980 0.20 1 261 52 52 LEU CD1 C 26.2808 0.20 1 262 52 52 LEU CD2 C 21.1492 0.20 1 263 52 52 LEU N N 116.2590 0.20 1 264 53 53 GLY H H 8.2650 0.02 1 265 53 53 GLY C C 171.4360 0.20 1 266 53 53 GLY CA C 45.7760 0.20 1 267 53 53 GLY N N 107.0160 0.20 1 268 54 54 LEU H H 7.2300 0.02 1 269 54 54 LEU HD1 H 0.5802 0.02 1 270 54 54 LEU HD2 H 0.6476 0.02 1 271 54 54 LEU CA C 51.6440 0.20 1 272 54 54 LEU CD1 C 24.6713 0.20 1 273 54 54 LEU CD2 C 22.1720 0.20 1 274 54 54 LEU N N 131.4150 0.20 1 275 55 55 PRO C C 177.3390 0.20 1 276 55 55 PRO CA C 64.4010 0.20 1 277 56 56 ASP H H 9.2240 0.02 1 278 56 56 ASP C C 175.3820 0.20 1 279 56 56 ASP CA C 53.4590 0.20 1 280 56 56 ASP N N 112.8100 0.20 1 281 57 57 GLU H H 7.1920 0.02 1 282 57 57 GLU C C 172.7760 0.20 1 283 57 57 GLU CA C 54.8480 0.20 1 284 57 57 GLU N N 122.3990 0.20 1 285 58 58 ASP H H 8.2960 0.02 1 286 58 58 ASP C C 179.1650 0.20 1 287 58 58 ASP CA C 54.6210 0.20 1 288 58 58 ASP N N 122.1310 0.20 1 289 59 59 GLY H H 10.3280 0.02 1 290 59 59 GLY C C 175.4110 0.20 1 291 59 59 GLY CA C 47.1370 0.20 1 292 59 59 GLY N N 115.4310 0.20 1 293 60 60 LEU H H 8.9880 0.02 1 294 60 60 LEU HD1 H 0.8332 0.02 1 295 60 60 LEU HD2 H 0.9287 0.02 1 296 60 60 LEU C C 179.7390 0.20 1 297 60 60 LEU CA C 57.2040 0.20 1 298 60 60 LEU CD1 C 23.8120 0.20 1 299 60 60 LEU CD2 C 24.6617 0.20 1 300 60 60 LEU N N 120.6370 0.20 1 301 61 61 HIS H H 7.4620 0.02 1 302 61 61 HIS C C 178.4440 0.20 1 303 61 61 HIS CA C 58.4760 0.20 1 304 61 61 HIS N N 121.4340 0.20 1 305 62 62 PHE H H 8.0750 0.02 1 306 62 62 PHE C C 176.4720 0.20 1 307 62 62 PHE CA C 60.8010 0.20 1 308 62 62 PHE N N 122.3490 0.20 1 309 63 63 LEU H H 8.5550 0.02 1 310 63 63 LEU HD1 H 0.7583 0.02 1 311 63 63 LEU HD2 H 0.6966 0.02 1 312 63 63 LEU C C 177.5310 0.20 1 313 63 63 LEU CA C 57.1430 0.20 1 314 63 63 LEU CD1 C 27.0290 0.20 1 315 63 63 LEU CD2 C 23.2228 0.20 1 316 63 63 LEU N N 121.1500 0.20 1 317 64 64 SER H H 7.9150 0.02 1 318 64 64 SER C C 177.3990 0.20 1 319 64 64 SER CA C 60.9970 0.20 1 320 64 64 SER N N 112.3600 0.20 1 321 65 65 ARG H H 7.5860 0.02 1 322 65 65 ARG C C 178.0170 0.20 1 323 65 65 ARG CA C 59.2410 0.20 1 324 65 65 ARG N N 121.2970 0.20 1 325 66 66 MET H H 8.0960 0.02 1 326 66 66 MET C C 179.2390 0.20 1 327 66 66 MET CA C 58.1080 0.20 1 328 66 66 MET N N 118.8040 0.20 1 329 67 67 ARG H H 8.1940 0.02 1 330 67 67 ARG C C 180.9170 0.20 1 331 67 67 ARG CA C 57.1720 0.20 1 332 67 67 ARG N N 116.0810 0.20 1 333 68 68 ARG H H 8.0150 0.02 1 334 68 68 ARG C C 177.8690 0.20 1 335 68 68 ARG CA C 58.6750 0.20 1 336 68 68 ARG N N 122.9330 0.20 1 337 69 69 GLU H H 7.5940 0.02 1 338 69 69 GLU C C 175.0580 0.20 1 339 69 69 GLU CA C 55.5850 0.20 1 340 69 69 GLU N N 118.7520 0.20 1 341 70 70 LYS H H 7.6840 0.02 1 342 70 70 LYS C C 175.3520 0.20 1 343 70 70 LYS CA C 56.7470 0.20 1 344 70 70 LYS N N 112.3900 0.20 1 345 71 71 MET H H 7.8750 0.02 1 346 71 71 MET CA C 56.0380 0.20 1 347 71 71 MET N N 119.7400 0.20 1 348 72 72 THR H H 8.3310 0.02 1 349 72 72 THR C C 175.5580 0.20 1 350 72 72 THR N N 116.6470 0.20 1 351 73 73 GLN H H 9.3120 0.02 1 352 73 73 GLN N N 125.5030 0.20 1 353 74 74 PRO C C 175.1910 0.20 1 354 74 74 PRO CA C 62.1330 0.20 1 355 75 75 VAL H H 9.0510 0.02 1 356 75 75 VAL HG1 H 0.7894 0.02 1 357 75 75 VAL HG2 H 0.7240 0.02 1 358 75 75 VAL C C 174.1450 0.20 1 359 75 75 VAL CA C 59.9220 0.20 1 360 75 75 VAL CG1 C 21.3022 0.20 1 361 75 75 VAL CG2 C 21.5119 0.20 1 362 75 75 VAL N N 122.6970 0.20 1 363 76 76 LEU H H 8.9190 0.02 1 364 76 76 LEU HD1 H 0.6430 0.02 1 365 76 76 LEU HD2 H 0.4846 0.02 1 366 76 76 LEU C C 174.9550 0.20 1 367 76 76 LEU CA C 52.9360 0.20 1 368 76 76 LEU CD1 C 26.6517 0.20 1 369 76 76 LEU CD2 C 26.2112 0.20 1 370 76 76 LEU N N 131.4870 0.20 1 371 77 77 ILE H H 7.9670 0.02 1 372 77 77 ILE HD1 H 0.7731 0.02 1 373 77 77 ILE C C 172.7910 0.20 1 374 77 77 ILE CA C 60.6340 0.20 1 375 77 77 ILE CD1 C 15.6831 0.20 1 376 77 77 ILE N N 128.3540 0.20 1 377 78 78 LEU H H 7.7110 0.02 1 378 78 78 LEU HD1 H 0.0729 0.02 1 379 78 78 LEU C C 174.5280 0.20 1 380 78 78 LEU CA C 52.6620 0.20 1 381 78 78 LEU CD1 C 24.3096 0.20 1 382 78 78 LEU N N 133.1250 0.20 1 383 79 79 THR H H 7.5740 0.02 1 384 79 79 THR C C 171.6130 0.20 1 385 79 79 THR CA C 58.8890 0.20 1 386 79 79 THR N N 114.4820 0.20 1 387 80 80 ALA H H 7.9840 0.02 1 388 80 80 ALA C C 177.9140 0.20 1 389 80 80 ALA CA C 52.2860 0.20 1 390 80 80 ALA N N 128.9080 0.20 1 391 81 81 ARG H H 8.7420 0.02 1 392 81 81 ARG C C 176.0010 0.20 1 393 81 81 ARG CA C 57.8620 0.20 1 394 81 81 ARG N N 120.5380 0.20 1 395 82 82 ASP H H 8.2930 0.02 1 396 82 82 ASP C C 177.2810 0.20 1 397 82 82 ASP CA C 53.4150 0.20 1 398 82 82 ASP N N 127.0830 0.20 1 399 83 83 THR H H 8.0820 0.02 1 400 83 83 THR C C 175.5580 0.20 1 401 83 83 THR CA C 61.6260 0.20 1 402 83 83 THR N N 113.2840 0.20 1 403 84 84 LEU H H 8.7800 0.02 1 404 84 84 LEU HD1 H 0.8569 0.02 1 405 84 84 LEU HD2 H 0.8523 0.02 1 406 84 84 LEU C C 177.7670 0.20 1 407 84 84 LEU CA C 58.3410 0.20 1 408 84 84 LEU CD1 C 25.6539 0.20 1 409 84 84 LEU CD2 C 24.8436 0.20 1 410 84 84 LEU N N 124.7060 0.20 1 411 85 85 GLU H H 8.6350 0.02 1 412 85 85 GLU C C 179.4160 0.20 1 413 85 85 GLU CA C 59.8810 0.20 1 414 85 85 GLU N N 116.2930 0.20 1 415 86 86 ASP H H 7.6280 0.02 1 416 86 86 ASP C C 177.7080 0.20 1 417 86 86 ASP CA C 57.7910 0.20 1 418 86 86 ASP N N 120.6220 0.20 1 419 87 87 ARG H H 7.4600 0.02 1 420 87 87 ARG C C 177.6640 0.20 1 421 87 87 ARG CA C 58.2730 0.20 1 422 87 87 ARG N N 120.4020 0.20 1 423 88 88 ILE H H 7.7470 0.02 1 424 88 88 ILE HD1 H 0.6162 0.02 1 425 88 88 ILE C C 177.5750 0.20 1 426 88 88 ILE CA C 64.8760 0.20 1 427 88 88 ILE CD1 C 14.0231 0.20 1 428 88 88 ILE N N 116.2370 0.20 1 429 89 89 SER H H 7.9930 0.02 1 430 89 89 SER C C 178.5470 0.20 1 431 89 89 SER CA C 61.2150 0.20 1 432 89 89 SER N N 113.5820 0.20 1 433 90 90 GLY H H 8.5550 0.02 1 434 90 90 GLY C C 174.3660 0.20 1 435 90 90 GLY CA C 47.2560 0.20 1 436 90 90 GLY N N 110.9700 0.20 1 437 91 91 LEU H H 7.6110 0.02 1 438 91 91 LEU HD1 H 0.6142 0.02 1 439 91 91 LEU HD2 H 0.6496 0.02 1 440 91 91 LEU C C 180.5190 0.20 1 441 91 91 LEU CA C 57.7590 0.20 1 442 91 91 LEU CD1 C 21.7162 0.20 1 443 91 91 LEU CD2 C 27.3181 0.20 1 444 91 91 LEU N N 122.2260 0.20 1 445 92 92 ASP H H 9.0170 0.02 1 446 92 92 ASP C C 178.5030 0.20 1 447 92 92 ASP CA C 57.3150 0.20 1 448 92 92 ASP N N 120.4680 0.20 1 449 93 93 THR H H 7.9130 0.02 1 450 93 93 THR C C 173.9830 0.20 1 451 93 93 THR CA C 64.9780 0.20 1 452 93 93 THR N N 116.3830 0.20 1 453 94 94 GLY H H 7.7180 0.02 1 454 94 94 GLY C C 174.1010 0.20 1 455 94 94 GLY CA C 44.5860 0.20 1 456 94 94 GLY N N 104.7160 0.20 1 457 95 95 ALA H H 7.9700 0.02 1 458 95 95 ALA C C 173.6150 0.20 1 459 95 95 ALA CA C 52.1490 0.20 1 460 95 95 ALA N N 126.5930 0.20 1 461 96 96 ASP H H 8.7640 0.02 1 462 96 96 ASP C C 174.5870 0.20 1 463 96 96 ASP CA C 55.3310 0.20 1 464 96 96 ASP N N 117.2770 0.20 1 465 97 97 ASP H H 7.9670 0.02 1 466 97 97 ASP C C 173.7920 0.20 1 467 97 97 ASP CA C 52.3880 0.20 1 468 97 97 ASP N N 112.7430 0.20 1 469 98 98 TYR H H 10.5630 0.02 1 470 98 98 TYR C C 173.1880 0.20 1 471 98 98 TYR CA C 57.0750 0.20 1 472 98 98 TYR N N 128.2080 0.20 1 473 99 99 LEU H H 9.7070 0.02 1 474 99 99 LEU HD1 H 0.7012 0.02 1 475 99 99 LEU HD2 H 0.9318 0.02 1 476 99 99 LEU C C 173.5420 0.20 1 477 99 99 LEU CA C 53.0380 0.20 1 478 99 99 LEU CD1 C 25.9559 0.20 1 479 99 99 LEU CD2 C 24.1345 0.20 1 480 99 99 LEU N N 135.9590 0.20 1 481 100 100 VAL H H 7.6130 0.02 1 482 100 100 VAL HG1 H 1.0992 0.02 1 483 100 100 VAL HG2 H 1.0150 0.02 1 484 100 100 VAL C C 175.3950 0.20 1 485 100 100 VAL CA C 59.5390 0.20 1 486 100 100 VAL CG1 C 22.0780 0.20 1 487 100 100 VAL CG2 C 19.8168 0.20 1 488 100 100 VAL N N 119.1740 0.20 1 489 101 101 LYS H H 7.4640 0.02 1 490 101 101 LYS CA C 53.3810 0.20 1 491 101 101 LYS N N 120.7020 0.20 1 492 102 102 PRO C C 174.3950 0.20 1 493 102 102 PRO CA C 62.4130 0.20 1 494 103 103 PHE H H 7.5400 0.02 1 495 103 103 PHE C C 173.2620 0.20 1 496 103 103 PHE CA C 53.7570 0.20 1 497 103 103 PHE N N 116.8830 0.20 1 498 104 104 ALA H H 9.0870 0.02 1 499 104 104 ALA CA C 49.6850 0.20 1 500 104 104 ALA N N 124.2990 0.20 1 501 105 105 LEU HD1 H 0.9064 0.02 1 502 105 105 LEU HD2 H 0.9220 0.02 1 503 105 105 LEU C C 177.8260 0.20 1 504 105 105 LEU CA C 58.2040 0.20 1 505 105 105 LEU CD1 C 24.1078 0.20 1 506 105 105 LEU CD2 C 23.4934 0.20 1 507 106 106 GLU H H 9.9030 0.02 1 508 106 106 GLU C C 180.4310 0.20 1 509 106 106 GLU CA C 59.3330 0.20 1 510 106 106 GLU N N 114.9650 0.20 1 511 107 107 GLU H H 7.3690 0.02 1 512 107 107 GLU C C 177.5900 0.20 1 513 107 107 GLU CA C 59.1280 0.20 1 514 107 107 GLU N N 119.4420 0.20 1 515 108 108 LEU H H 7.7540 0.02 1 516 108 108 LEU HD1 H 0.5606 0.02 1 517 108 108 LEU HD2 H 0.7542 0.02 1 518 108 108 LEU C C 177.8990 0.20 1 519 108 108 LEU CA C 58.8210 0.20 1 520 108 108 LEU CD1 C 24.9319 0.20 1 521 108 108 LEU CD2 C 24.8624 0.20 1 522 108 108 LEU N N 121.6060 0.20 1 523 109 109 ASN H H 8.5050 0.02 1 524 109 109 ASN C C 178.4730 0.20 1 525 109 109 ASN CA C 55.7410 0.20 1 526 109 109 ASN N N 115.9820 0.20 1 527 110 110 ALA H H 7.5470 0.02 1 528 110 110 ALA C C 179.8860 0.20 1 529 110 110 ALA CA C 54.4070 0.20 1 530 110 110 ALA N N 122.7520 0.20 1 531 111 111 ARG H H 8.4130 0.02 1 532 111 111 ARG C C 178.5910 0.20 1 533 111 111 ARG CA C 59.9480 0.20 1 534 111 111 ARG N N 120.7910 0.20 1 535 112 112 ILE H H 8.3980 0.02 1 536 112 112 ILE HD1 H 0.6031 0.02 1 537 112 112 ILE C C 177.6930 0.20 1 538 112 112 ILE CA C 66.0730 0.20 1 539 112 112 ILE CD1 C 13.4012 0.20 1 540 112 112 ILE N N 122.1470 0.20 1 541 113 113 ARG H H 7.9370 0.02 1 542 113 113 ARG C C 179.6660 0.20 1 543 113 113 ARG CA C 60.4280 0.20 1 544 113 113 ARG N N 117.7200 0.20 1 545 114 114 ALA H H 7.7910 0.02 1 546 114 114 ALA C C 177.5900 0.20 1 547 114 114 ALA CA C 54.9880 0.20 1 548 114 114 ALA N N 121.3810 0.20 1 549 115 115 LEU H H 7.9370 0.02 1 550 115 115 LEU HD2 H 0.6768 0.02 1 551 115 115 LEU C C 175.9710 0.20 1 552 115 115 LEU CA C 54.4530 0.20 1 553 115 115 LEU CD2 C 22.8317 0.20 1 554 115 115 LEU N N 121.3350 0.20 1 555 116 116 LEU H H 8.2790 0.02 1 556 116 116 LEU HD1 H 0.7493 0.02 1 557 116 116 LEU HD2 H 0.8561 0.02 1 558 116 116 LEU CA C 54.4410 0.20 1 559 116 116 LEU CD1 C 26.4222 0.20 1 560 116 116 LEU CD2 C 24.5844 0.20 1 561 116 116 LEU N N 121.3050 0.20 1 562 125 125 ASN C C 173.7620 0.20 1 563 126 126 GLU H H 7.9990 0.02 1 564 126 126 GLU C C 175.2760 0.20 1 565 126 126 GLU CA C 54.6800 0.20 1 566 126 126 GLU N N 121.6620 0.20 1 567 127 127 ILE H H 8.8990 0.02 1 568 127 127 ILE HD1 H 0.8134 0.02 1 569 127 127 ILE C C 174.4980 0.20 1 570 127 127 ILE CA C 59.9490 0.20 1 571 127 127 ILE CD1 C 13.8929 0.20 1 572 127 127 ILE N N 123.0840 0.20 1 573 128 128 SER H H 8.5830 0.02 1 574 128 128 SER C C 173.8800 0.20 1 575 128 128 SER CA C 56.7330 0.20 1 576 128 128 SER N N 120.6610 0.20 1 577 129 129 VAL H H 8.7710 0.02 1 578 129 129 VAL HG1 H 0.9047 0.02 1 579 129 129 VAL HG2 H 0.8562 0.02 1 580 129 129 VAL C C 175.9160 0.20 1 581 129 129 VAL CA C 61.2150 0.20 1 582 129 129 VAL CG1 C 21.1321 0.20 1 583 129 129 VAL CG2 C 21.0659 0.20 1 584 129 129 VAL N N 125.4530 0.20 1 585 130 130 GLY C C 172.3770 0.20 1 586 130 130 GLY CA C 46.9140 0.20 1 587 131 131 ASN H H 8.4880 0.02 1 588 131 131 ASN C C 174.5860 0.20 1 589 131 131 ASN CA C 53.0720 0.20 1 590 131 131 ASN N N 125.0250 0.20 1 591 132 132 LEU H H 8.1230 0.02 1 592 132 132 LEU HD1 H 0.9498 0.02 1 593 132 132 LEU HD2 H 0.9071 0.02 1 594 132 132 LEU C C 175.3120 0.20 1 595 132 132 LEU CA C 53.7910 0.20 1 596 132 132 LEU CD1 C 25.8493 0.20 1 597 132 132 LEU CD2 C 25.8175 0.20 1 598 132 132 LEU N N 123.9330 0.20 1 599 133 133 ARG H H 9.0440 0.02 1 600 133 133 ARG C C 173.2670 0.20 1 601 133 133 ARG CA C 54.3730 0.20 1 602 133 133 ARG N N 125.1110 0.20 1 603 134 134 LEU H H 9.2310 0.02 1 604 134 134 LEU HD1 H 0.6570 0.02 1 605 134 134 LEU HD2 H 0.7673 0.02 1 606 134 134 LEU C C 174.6910 0.20 1 607 134 134 LEU CA C 53.9280 0.20 1 608 134 134 LEU CD1 C 25.0677 0.20 1 609 134 134 LEU CD2 C 25.9471 0.20 1 610 134 134 LEU N N 127.7580 0.20 1 611 135 135 ASN H H 9.4200 0.02 1 612 135 135 ASN C C 175.4230 0.20 1 613 135 135 ASN CA C 52.1830 0.20 1 614 135 135 ASN N N 126.0260 0.20 1 615 136 136 VAL H H 8.5940 0.02 1 616 136 136 VAL HG1 H 0.9799 0.02 1 617 136 136 VAL HG2 H 0.9762 0.02 1 618 136 136 VAL C C 177.8110 0.20 1 619 136 136 VAL CA C 64.1920 0.20 1 620 136 136 VAL CG1 C 21.2215 0.20 1 621 136 136 VAL CG2 C 20.9009 0.20 1 622 136 136 VAL N N 123.7630 0.20 1 623 137 137 THR H H 8.0050 0.02 1 624 137 137 THR C C 176.0210 0.20 1 625 137 137 THR CA C 65.0810 0.20 1 626 137 137 THR N N 116.2910 0.20 1 627 138 138 ARG H H 7.9010 0.02 1 628 138 138 ARG C C 174.6590 0.20 1 629 138 138 ARG CA C 55.2620 0.20 1 630 138 138 ARG N N 117.5440 0.20 1 631 139 139 ARG H H 7.7760 0.02 1 632 139 139 ARG C C 174.2980 0.20 1 633 139 139 ARG CA C 56.0830 0.20 1 634 139 139 ARG N N 118.1790 0.20 1 635 140 140 LEU H H 7.4800 0.02 1 636 140 140 LEU HD1 H 0.7252 0.02 1 637 140 140 LEU HD2 H 0.6028 0.02 1 638 140 140 LEU C C 174.4600 0.20 1 639 140 140 LEU CA C 52.6280 0.20 1 640 140 140 LEU CD1 C 25.5434 0.20 1 641 140 140 LEU CD2 C 22.9790 0.20 1 642 140 140 LEU N N 119.6300 0.20 1 643 141 141 VAL H H 8.2100 0.02 1 644 141 141 VAL HG1 H 0.8497 0.02 1 645 141 141 VAL HG2 H 0.9277 0.02 1 646 141 141 VAL C C 173.8320 0.20 1 647 141 141 VAL CA C 59.6760 0.20 1 648 141 141 VAL CG1 C 22.0255 0.20 1 649 141 141 VAL CG2 C 22.2562 0.20 1 650 141 141 VAL N N 121.2190 0.20 1 651 142 142 TRP H H 9.4420 0.02 1 652 142 142 TRP HE1 H 9.9650 0.02 1 653 142 142 TRP C C 174.6490 0.20 1 654 142 142 TRP CA C 56.7670 0.20 1 655 142 142 TRP N N 126.7660 0.20 1 656 142 142 TRP NE1 N 128.8560 0.20 1 657 143 143 LEU H H 8.7470 0.02 1 658 143 143 LEU HD1 H 0.9639 0.02 1 659 143 143 LEU HD2 H 0.9030 0.02 1 660 143 143 LEU C C 177.4860 0.20 1 661 143 143 LEU CA C 52.2430 0.20 1 662 143 143 LEU CD1 C 25.9771 0.20 1 663 143 143 LEU CD2 C 24.3830 0.20 1 664 143 143 LEU N N 123.6030 0.20 1 665 144 144 GLY H H 9.2540 0.02 1 666 144 144 GLY CA C 46.6750 0.20 1 667 144 144 GLY N N 117.4600 0.20 1 668 145 145 GLU C C 176.1980 0.20 1 669 145 145 GLU CA C 56.1170 0.20 1 670 146 146 THR H H 8.0360 0.02 1 671 146 146 THR C C 173.0780 0.20 1 672 146 146 THR CA C 61.8990 0.20 1 673 146 146 THR N N 117.7990 0.20 1 674 147 147 ALA H H 8.7270 0.02 1 675 147 147 ALA C C 177.2240 0.20 1 676 147 147 ALA CA C 52.0810 0.20 1 677 147 147 ALA N N 131.1780 0.20 1 678 148 148 LEU H H 8.4630 0.02 1 679 148 148 LEU HD1 H 0.6509 0.02 1 680 148 148 LEU HD2 H 0.7501 0.02 1 681 148 148 LEU C C 175.7810 0.20 1 682 148 148 LEU CA C 53.0040 0.20 1 683 148 148 LEU CD1 C 26.0200 0.20 1 684 148 148 LEU CD2 C 23.7568 0.20 1 685 148 148 LEU N N 124.2860 0.20 1 686 149 149 ASP H H 8.4960 0.02 1 687 149 149 ASP C C 180.9410 0.20 1 688 149 149 ASP CA C 52.7310 0.20 1 689 149 149 ASP N N 124.6620 0.20 1 690 150 150 LEU H H 8.1250 0.02 1 691 150 150 LEU HD1 H 0.7977 0.02 1 692 150 150 LEU HD2 H 0.8235 0.02 1 693 150 150 LEU C C 180.0300 0.20 1 694 150 150 LEU CA C 52.5380 0.20 1 695 150 150 LEU CD1 C 27.2278 0.20 1 696 150 150 LEU CD2 C 27.2912 0.20 1 697 150 150 LEU N N 123.4790 0.20 1 698 151 151 THR H H 8.7250 0.02 1 699 151 151 THR N N 116.3460 0.20 1 700 153 153 LYS C C 178.3550 0.20 1 701 153 153 LYS CA C 58.8210 0.20 1 702 154 154 GLU H H 7.1470 0.02 1 703 154 154 GLU C C 178.5960 0.20 1 704 154 154 GLU CA C 59.2990 0.20 1 705 154 154 GLU N N 117.6360 0.20 1 706 155 155 TYR H H 8.9490 0.02 1 707 155 155 TYR C C 177.7690 0.20 1 708 155 155 TYR CA C 61.8970 0.20 1 709 155 155 TYR N N 119.0790 0.20 1 710 156 156 ALA H H 8.0320 0.02 1 711 156 156 ALA C C 180.0930 0.20 1 712 156 156 ALA CA C 54.8860 0.20 1 713 156 156 ALA N N 123.9460 0.20 1 714 157 157 LEU H H 7.4320 0.02 1 715 157 157 LEU HD1 H 0.7251 0.02 1 716 157 157 LEU HD2 H 0.5852 0.02 1 717 157 157 LEU C C 177.7270 0.20 1 718 157 157 LEU CA C 57.0070 0.20 1 719 157 157 LEU CD1 C 25.6349 0.20 1 720 157 157 LEU CD2 C 26.3740 0.20 1 721 157 157 LEU N N 117.1010 0.20 1 722 158 158 LEU H H 8.3500 0.02 1 723 158 158 LEU HD1 H 0.7707 0.02 1 724 158 158 LEU C C 178.4700 0.20 1 725 158 158 LEU CA C 56.9390 0.20 1 726 158 158 LEU CD1 C 25.4887 0.20 1 727 158 158 LEU N N 118.6090 0.20 1 728 159 159 SER H H 8.4130 0.02 1 729 159 159 SER C C 175.7060 0.20 1 730 159 159 SER CA C 61.5910 0.20 1 731 159 159 SER N N 113.0770 0.20 1 732 160 160 ARG H H 6.9920 0.02 1 733 160 160 ARG C C 178.4810 0.20 1 734 160 160 ARG CA C 57.2470 0.20 1 735 160 160 ARG N N 120.9700 0.20 1 736 161 161 LEU H H 7.8630 0.02 1 737 161 161 LEU HD1 H 0.8064 0.02 1 738 161 161 LEU HD2 H 0.7489 0.02 1 739 161 161 LEU C C 180.0720 0.20 1 740 161 161 LEU CA C 57.3490 0.20 1 741 161 161 LEU CD1 C 23.0136 0.20 1 742 161 161 LEU CD2 C 22.9238 0.20 1 743 161 161 LEU N N 116.5380 0.20 1 744 162 162 MET H H 8.7670 0.02 1 745 162 162 MET C C 178.5640 0.20 1 746 162 162 MET CA C 59.3250 0.20 1 747 162 162 MET N N 116.9020 0.20 1 748 163 163 MET H H 8.0380 0.02 1 749 163 163 MET C C 176.7430 0.20 1 750 163 163 MET CA C 58.3410 0.20 1 751 163 163 MET N N 119.4530 0.20 1 752 164 164 LYS H H 6.9960 0.02 1 753 164 164 LYS C C 175.0990 0.20 1 754 164 164 LYS CA C 52.5590 0.20 1 755 164 164 LYS N N 117.8710 0.20 1 756 165 165 ALA H H 6.8620 0.02 1 757 165 165 ALA C C 178.8370 0.20 1 758 165 165 ALA CA C 54.2360 0.20 1 759 165 165 ALA N N 122.9280 0.20 1 760 166 166 GLY H H 8.7630 0.02 1 761 166 166 GLY C C 173.3820 0.20 1 762 166 166 GLY CA C 45.0320 0.20 1 763 166 166 GLY N N 109.9080 0.20 1 764 167 167 SER H H 8.5770 0.02 1 765 167 167 SER CA C 55.2960 0.20 1 766 167 167 SER N N 116.9860 0.20 1 767 168 168 PRO C C 175.6540 0.20 1 768 168 168 PRO CA C 62.1390 0.20 1 769 169 169 VAL H H 9.1530 0.02 1 770 169 169 VAL HG1 H 1.0148 0.02 1 771 169 169 VAL HG2 H 1.0215 0.02 1 772 169 169 VAL C C 174.8160 0.20 1 773 169 169 VAL CA C 61.4210 0.20 1 774 169 169 VAL CG1 C 21.8386 0.20 1 775 169 169 VAL CG2 C 22.5105 0.20 1 776 169 169 VAL N N 124.9490 0.20 1 777 170 170 HIS H H 8.5900 0.02 1 778 170 170 HIS C C 177.2770 0.20 1 779 170 170 HIS CA C 57.7610 0.20 1 780 170 170 HIS N N 128.3950 0.20 1 781 171 171 ARG H H 8.3420 0.02 1 782 171 171 ARG C C 176.7850 0.20 1 783 171 171 ARG CA C 60.3940 0.20 1 784 171 171 ARG N N 126.4690 0.20 1 785 172 172 GLU H H 11.3050 0.02 1 786 172 172 GLU C C 179.6110 0.20 1 787 172 172 GLU CA C 59.9150 0.20 1 788 172 172 GLU N N 121.9390 0.20 1 789 173 173 ILE H H 7.2060 0.02 1 790 173 173 ILE HD1 H 0.9187 0.02 1 791 173 173 ILE C C 178.1250 0.20 1 792 173 173 ILE CA C 62.9260 0.20 1 793 173 173 ILE CD1 C 11.8386 0.20 1 794 173 173 ILE N N 119.1310 0.20 1 795 174 174 LEU H H 7.3980 0.02 1 796 174 174 LEU HD1 H 0.9637 0.02 1 797 174 174 LEU HD2 H 0.7668 0.02 1 798 174 174 LEU C C 179.1610 0.20 1 799 174 174 LEU CA C 57.2120 0.20 1 800 174 174 LEU CD1 C 27.1635 0.20 1 801 174 174 LEU CD2 C 22.1751 0.20 1 802 174 174 LEU N N 118.8680 0.20 1 803 175 175 TYR H H 8.9380 0.02 1 804 175 175 TYR C C 178.6380 0.20 1 805 175 175 TYR CA C 61.6590 0.20 1 806 175 175 TYR N N 116.6760 0.20 1 807 176 176 ASN H H 7.6080 0.02 1 808 176 176 ASN C C 178.2090 0.20 1 809 176 176 ASN CA C 55.6380 0.20 1 810 176 176 ASN N N 116.8060 0.20 1 811 177 177 ASP H H 7.7630 0.02 1 812 177 177 ASP C C 177.9150 0.20 1 813 177 177 ASP CA C 56.0490 0.20 1 814 177 177 ASP N N 117.8460 0.20 1 815 178 178 ILE H H 7.3230 0.02 1 816 178 178 ILE HD1 H 0.6084 0.02 1 817 178 178 ILE C C 175.9470 0.20 1 818 178 178 ILE CA C 60.8730 0.20 1 819 178 178 ILE CD1 C 14.4688 0.20 1 820 178 178 ILE N N 110.4000 0.20 1 821 179 179 TYR H H 8.0180 0.02 1 822 179 179 TYR C C 177.2550 0.20 1 823 179 179 TYR CA C 58.4430 0.20 1 824 179 179 TYR N N 122.2320 0.20 1 825 180 180 SER H H 8.2220 0.02 1 826 180 180 SER C C 177.5690 0.20 1 827 180 180 SER CA C 56.8700 0.20 1 828 180 180 SER N N 116.2720 0.20 1 829 182 182 ASP H H 8.1010 0.02 1 830 182 182 ASP C C 175.9050 0.20 1 831 182 182 ASP CA C 57.3830 0.20 1 832 182 182 ASP N N 118.5030 0.20 1 833 183 183 ASN H H 7.8580 0.02 1 834 183 183 ASN C C 174.4490 0.20 1 835 183 183 ASN CA C 55.2620 0.20 1 836 183 183 ASN N N 117.8650 0.20 1 837 184 184 GLU H H 8.1370 0.02 1 838 184 184 GLU CA C 59.2990 0.20 1 839 184 184 GLU N N 121.0470 0.20 1 840 185 185 PRO CA C 61.6510 0.20 1 841 186 186 ALA H H 8.6870 0.02 1 842 186 186 ALA C C 178.1250 0.20 1 843 186 186 ALA CA C 56.1360 0.20 1 844 186 186 ALA N N 123.6420 0.20 1 845 187 187 THR H H 7.5580 0.02 1 846 187 187 THR C C 174.8790 0.20 1 847 187 187 THR CA C 60.1890 0.20 1 848 187 187 THR N N 109.4750 0.20 1 849 188 188 ASN H H 8.7700 0.02 1 850 188 188 ASN C C 178.5220 0.20 1 851 188 188 ASN CA C 54.9540 0.20 1 852 188 188 ASN N N 122.7080 0.20 1 853 189 189 THR H H 8.1590 0.02 1 854 189 189 THR C C 175.3290 0.20 1 855 189 189 THR CA C 61.6590 0.20 1 856 189 189 THR N N 113.1300 0.20 1 857 190 190 LEU H H 8.4430 0.02 1 858 190 190 LEU C C 176.7110 0.20 1 859 190 190 LEU CA C 55.9810 0.20 1 860 190 190 LEU N N 123.2610 0.20 1 861 191 191 GLU H H 9.4310 0.02 1 862 191 191 GLU C C 178.2290 0.20 1 863 191 191 GLU CA C 61.3860 0.20 1 864 191 191 GLU N N 118.5890 0.20 1 865 192 192 VAL H H 7.6660 0.02 1 866 192 192 VAL C C 180.6790 0.20 1 867 192 192 VAL N N 122.4610 0.20 1 868 193 193 HIS H H 8.2310 0.02 1 869 193 193 HIS C C 179.0360 0.20 1 870 193 193 HIS CA C 58.3410 0.20 1 871 193 193 HIS N N 117.8330 0.20 1 872 194 194 ILE H H 8.8750 0.02 1 873 194 194 ILE HD1 H -0.0123 0.02 1 874 194 194 ILE C C 177.5810 0.20 1 875 194 194 ILE CA C 62.1730 0.20 1 876 194 194 ILE CD1 C 8.2255 0.20 1 877 194 194 ILE N N 120.1660 0.20 1 878 195 195 HIS H H 7.9380 0.02 1 879 195 195 HIS C C 176.3140 0.20 1 880 195 195 HIS CA C 59.9490 0.20 1 881 195 195 HIS N N 120.9800 0.20 1 882 196 196 ASN H H 8.3760 0.02 1 883 196 196 ASN CA C 54.1670 0.20 1 884 196 196 ASN N N 121.0850 0.20 1 885 197 197 LEU HD1 H 0.5047 0.02 1 886 197 197 LEU HD2 H 0.7644 0.02 1 887 197 197 LEU C C 179.0880 0.20 1 888 197 197 LEU CA C 56.8710 0.20 1 889 197 197 LEU CD1 C 25.4878 0.20 1 890 197 197 LEU CD2 C 25.0566 0.20 1 891 198 198 ARG H H 8.7940 0.02 1 892 198 198 ARG C C 179.0040 0.20 1 893 198 198 ARG CA C 58.3010 0.20 1 894 198 198 ARG N N 120.0710 0.20 1 895 199 199 GLU H H 7.4940 0.02 1 896 199 199 GLU C C 178.1980 0.20 1 897 199 199 GLU CA C 58.5810 0.20 1 898 199 199 GLU N N 117.3680 0.20 1 899 200 200 LYS H H 7.2260 0.02 1 900 200 200 LYS C C 178.3970 0.20 1 901 200 200 LYS CA C 58.7520 0.20 1 902 200 200 LYS N N 116.9000 0.20 1 903 201 201 ILE H H 7.9500 0.02 1 904 201 201 ILE C C 174.7740 0.20 1 905 201 201 ILE CA C 60.9760 0.20 1 906 201 201 ILE N N 108.6420 0.20 1 907 202 202 GLY H H 7.8330 0.02 1 908 202 202 GLY C C 175.2350 0.20 1 909 202 202 GLY CA C 44.2780 0.20 1 910 202 202 GLY N N 113.9470 0.20 1 911 203 203 LYS H H 8.3090 0.02 1 912 203 203 LYS C C 178.1670 0.20 1 913 203 203 LYS CA C 59.7440 0.20 1 914 203 203 LYS N N 126.2120 0.20 1 915 204 204 SER H H 8.1840 0.02 1 916 204 204 SER C C 175.0990 0.20 1 917 204 204 SER CA C 58.8540 0.20 1 918 204 204 SER N N 109.5740 0.20 1 919 205 205 ARG H H 7.5420 0.02 1 920 205 205 ARG C C 176.2400 0.20 1 921 205 205 ARG CA C 57.0070 0.20 1 922 205 205 ARG N N 119.7610 0.20 1 923 206 206 ILE H H 6.8180 0.02 1 924 206 206 ILE HD1 H 0.6053 0.02 1 925 206 206 ILE C C 175.5280 0.20 1 926 206 206 ILE CA C 58.9910 0.20 1 927 206 206 ILE CD1 C 13.6162 0.20 1 928 206 206 ILE N N 113.7830 0.20 1 929 207 207 ARG H H 9.9060 0.02 1 930 207 207 ARG C C 175.6640 0.20 1 931 207 207 ARG CA C 52.9690 0.20 1 932 207 207 ARG N N 129.5940 0.20 1 933 208 208 THR H H 9.2400 0.02 1 934 208 208 THR C C 173.4240 0.20 1 935 208 208 THR CA C 63.4050 0.20 1 936 208 208 THR N N 123.7060 0.20 1 937 209 209 VAL H H 8.3340 0.02 1 938 209 209 VAL HG1 H 0.7064 0.02 1 939 209 209 VAL HG2 H 0.6455 0.02 1 940 209 209 VAL CA C 60.5310 0.20 1 941 209 209 VAL CG1 C 20.8839 0.20 1 942 209 209 VAL CG2 C 19.3949 0.20 1 943 209 209 VAL N N 130.2000 0.20 1 944 210 210 ARG H H 9.2060 0.02 1 945 210 210 ARG C C 177.2030 0.20 1 946 210 210 ARG N N 129.1900 0.20 1 947 211 211 GLY H H 10.5170 0.02 1 948 211 211 GLY C C 173.4760 0.20 1 949 211 211 GLY CA C 44.7240 0.20 1 950 211 211 GLY N N 118.1960 0.20 1 951 212 212 PHE H H 8.2730 0.02 1 952 212 212 PHE C C 174.3350 0.20 1 953 212 212 PHE CA C 60.0180 0.20 1 954 212 212 PHE N N 120.5290 0.20 1 955 213 213 GLY H H 8.6030 0.02 1 956 213 213 GLY C C 171.6540 0.20 1 957 213 213 GLY CA C 46.3670 0.20 1 958 213 213 GLY N N 106.1130 0.20 1 959 214 214 TYR H H 8.1910 0.02 1 960 214 214 TYR C C 172.8690 0.20 1 961 214 214 TYR CA C 57.0410 0.20 1 962 214 214 TYR N N 122.4070 0.20 1 963 215 215 MET H H 9.0360 0.02 1 964 215 215 MET C C 173.4660 0.20 1 965 215 215 MET CA C 53.7910 0.20 1 966 215 215 MET N N 119.2850 0.20 1 967 216 216 LEU H H 9.7470 0.02 1 968 216 216 LEU HD1 H 0.7909 0.02 1 969 216 216 LEU HD2 H 0.7377 0.02 1 970 216 216 LEU C C 174.9420 0.20 1 971 216 216 LEU CA C 53.5860 0.20 1 972 216 216 LEU CD1 C 27.4873 0.20 1 973 216 216 LEU CD2 C 25.1270 0.20 1 974 216 216 LEU N N 130.5610 0.20 1 975 217 217 ALA H H 8.4700 0.02 1 976 217 217 ALA C C 176.6490 0.20 1 977 217 217 ALA CA C 51.5320 0.20 1 978 217 217 ALA N N 131.1330 0.20 1 979 218 218 ASN H H 8.5080 0.02 1 980 218 218 ASN C C 175.8420 0.20 1 981 218 218 ASN CA C 52.2510 0.20 1 982 218 218 ASN N N 118.6550 0.20 1 983 219 219 ASN H H 8.1330 0.02 1 984 219 219 ASN C C 174.6490 0.20 1 985 219 219 ASN CA C 52.8330 0.20 1 986 219 219 ASN N N 118.2500 0.20 1 987 220 220 ASP H H 8.2430 0.02 1 988 220 220 ASP C C 176.3290 0.20 1 989 220 220 ASP CA C 53.6190 0.20 1 990 220 220 ASP N N 121.2860 0.20 1 991 221 221 ASP H H 7.8570 0.02 1 992 221 221 ASP C C 176.7010 0.20 1 993 221 221 ASP CA C 54.2010 0.20 1 994 221 221 ASP N N 123.6710 0.20 1 995 222 222 THR H H 8.0380 0.02 1 996 222 222 THR C C 174.0520 0.20 1 997 222 222 THR CA C 62.4130 0.20 1 998 222 222 THR N N 113.8470 0.20 1 999 223 223 GLU H H 7.7440 0.02 1 1000 223 223 GLU CA C 56.9730 0.20 1 1001 223 223 GLU N N 126.1960 0.20 1 stop_ save_