data_27623 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Klebsiella pneumoniae sigma4 of sigma70 fused to the beta-flap-tip helix ; _BMRB_accession_number 27623 _BMRB_flat_file_name bmr27623.str _Entry_type original _Submission_date 2018-09-24 _Accession_date 2018-09-24 _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 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" 416 "13C chemical shifts" 377 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-02-25 update BMRB 'update entry citation' 2019-08-15 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27624 'Klebsiella pneumoniae sigma4 of sigmaS fused to the beta-flap-tip helix' stop_ _Original_release_date 2018-09-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for -35 element recognition by sigma4 chimera proteins and their interactions with PmrA response regulator ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31293000 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lou Yuan-Chao . . 2 Chou Chun-Chi . . 3 Yeh Hsin-Hong . . 4 Chien Chia-Yu . . 5 Sadotra Sushant . . 6 Hsu Chun-Hua . . 7 Chen Chinpan . . stop_ _Journal_abbreviation Proteins _Journal_volume 88 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 69 _Page_last 81 _Year 2020 _Details . loop_ _Keyword 'CPMG relaxation dispersion' NMR 'PmrA response regulator' 'X-ray crustal structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'sigma4-70c monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'sigma4-70c monomer' $sigma4-70c 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_sigma4-70c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common sigma4-70c _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; GLPLDSATTESLRAATHDVL AGLTAREAKVLRMRFGIDMN TDHTLEEVGKQFDVTRERIR QIEAKALRKLRHPSRSEVLR SFLGSGWKGETQLTPEEKLL RAIFGEKA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 PRO 4 LEU 5 ASP 6 SER 7 ALA 8 THR 9 THR 10 GLU 11 SER 12 LEU 13 ARG 14 ALA 15 ALA 16 THR 17 HIS 18 ASP 19 VAL 20 LEU 21 ALA 22 GLY 23 LEU 24 THR 25 ALA 26 ARG 27 GLU 28 ALA 29 LYS 30 VAL 31 LEU 32 ARG 33 MET 34 ARG 35 PHE 36 GLY 37 ILE 38 ASP 39 MET 40 ASN 41 THR 42 ASP 43 HIS 44 THR 45 LEU 46 GLU 47 GLU 48 VAL 49 GLY 50 LYS 51 GLN 52 PHE 53 ASP 54 VAL 55 THR 56 ARG 57 GLU 58 ARG 59 ILE 60 ARG 61 GLN 62 ILE 63 GLU 64 ALA 65 LYS 66 ALA 67 LEU 68 ARG 69 LYS 70 LEU 71 ARG 72 HIS 73 PRO 74 SER 75 ARG 76 SER 77 GLU 78 VAL 79 LEU 80 ARG 81 SER 82 PHE 83 LEU 84 GLY 85 SER 86 GLY 87 TRP 88 LYS 89 GLY 90 GLU 91 THR 92 GLN 93 LEU 94 THR 95 PRO 96 GLU 97 GLU 98 LYS 99 LEU 100 LEU 101 ARG 102 ALA 103 ILE 104 PHE 105 GLY 106 GLU 107 LYS 108 ALA 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 $sigma4-70c 'Klebsiella pneumoniae' 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 $sigma4-70c 'recombinant technology' . Escherichia coli . pet-GB1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $sigma4-70c 1.2 mM '[U-99% 13C; U-99% 15N]' Na2HPO4 20 mM 'natural abundance' NaCl 30 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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 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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_HCCH-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 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' '3D HNCACB' '3D HNCO' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'sigma4-70c monomer' _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 1 1 GLY HA2 H 3.8330 0.02 2 2 1 1 GLY HA3 H 3.8330 0.02 2 3 1 1 GLY C C 169.7510 0.2 1 4 1 1 GLY CA C 43.0600 0.2 1 5 2 2 LEU H H 8.6960 0.02 1 6 2 2 LEU HA H 4.9580 0.02 1 7 2 2 LEU HB2 H 1.6830 0.02 2 8 2 2 LEU HB3 H 1.5680 0.02 2 9 2 2 LEU C C 175.3570 0.2 1 10 2 2 LEU CA C 53.2800 0.2 1 11 2 2 LEU CB C 40.6920 0.2 1 12 2 2 LEU N N 122.6810 0.2 1 13 3 3 PRO HA H 4.4420 0.02 1 14 3 3 PRO HB2 H 1.9560 0.02 2 15 3 3 PRO HB3 H 2.2910 0.02 2 16 3 3 PRO HG2 H 2.0430 0.02 2 17 3 3 PRO HG3 H 2.0430 0.02 2 18 3 3 PRO HD2 H 3.8590 0.02 2 19 3 3 PRO HD3 H 3.6420 0.02 2 20 3 3 PRO C C 176.9070 0.2 1 21 3 3 PRO CA C 62.9600 0.2 1 22 3 3 PRO CB C 31.2650 0.2 1 23 3 3 PRO CG C 27.8940 0.2 1 24 3 3 PRO CD C 50.5240 0.2 1 25 4 4 LEU H H 8.5170 0.02 1 26 4 4 LEU HA H 4.3050 0.02 1 27 4 4 LEU HB2 H 1.6140 0.02 2 28 4 4 LEU HB3 H 1.6140 0.02 2 29 4 4 LEU C C 177.4810 0.2 1 30 4 4 LEU CA C 55.2800 0.2 1 31 4 4 LEU CB C 40.6520 0.2 1 32 4 4 LEU N N 122.1060 0.2 1 33 5 5 ASP H H 8.4030 0.02 1 34 5 5 ASP HA H 4.6210 0.02 1 35 5 5 ASP HB2 H 2.7740 0.02 2 36 5 5 ASP HB3 H 2.7740 0.02 2 37 5 5 ASP C C 176.6580 0.2 1 38 5 5 ASP CA C 53.9590 0.2 1 39 5 5 ASP CB C 40.7210 0.2 1 40 5 5 ASP N N 120.8250 0.2 1 41 6 6 SER H H 8.5170 0.02 1 42 6 6 SER HA H 4.3420 0.02 1 43 6 6 SER HB2 H 3.9290 0.02 2 44 6 6 SER HB3 H 3.9290 0.02 2 45 6 6 SER C C 175.3380 0.2 1 46 6 6 SER CA C 59.7380 0.2 1 47 6 6 SER CB C 63.1250 0.2 1 48 6 6 SER N N 116.6460 0.2 1 49 7 7 ALA H H 8.5410 0.02 1 50 7 7 ALA HA H 4.3410 0.02 1 51 7 7 ALA HB H 1.4670 0.02 1 52 7 7 ALA C C 179.5670 0.2 1 53 7 7 ALA CA C 54.0350 0.2 1 54 7 7 ALA CB C 18.1800 0.2 1 55 7 7 ALA N N 125.2010 0.2 1 56 8 8 THR H H 8.3680 0.02 1 57 8 8 THR HA H 4.3370 0.02 1 58 8 8 THR HB H 4.3240 0.02 1 59 8 8 THR HG2 H 1.4030 0.02 1 60 8 8 THR C C 175.8930 0.2 1 61 8 8 THR CA C 64.4020 0.2 1 62 8 8 THR CB C 68.9150 0.2 1 63 8 8 THR CG2 C 21.7450 0.2 1 64 8 8 THR N N 114.4130 0.2 1 65 9 9 THR H H 8.3110 0.02 1 66 9 9 THR HA H 4.3320 0.02 1 67 9 9 THR HB H 4.0680 0.02 1 68 9 9 THR HG2 H 1.2490 0.02 1 69 9 9 THR C C 176.1420 0.2 1 70 9 9 THR CA C 65.2130 0.2 1 71 9 9 THR CB C 68.5710 0.2 1 72 9 9 THR N N 116.5490 0.2 1 73 10 10 GLU H H 8.3200 0.02 1 74 10 10 GLU HA H 4.1620 0.02 1 75 10 10 GLU HB2 H 2.1030 0.02 2 76 10 10 GLU HB3 H 2.1030 0.02 2 77 10 10 GLU C C 178.5150 0.2 1 78 10 10 GLU CA C 58.8520 0.2 1 79 10 10 GLU CB C 28.5890 0.2 1 80 10 10 GLU CG C 36.0880 0.2 1 81 10 10 GLU N N 121.9000 0.2 1 82 11 11 SER H H 8.3420 0.02 1 83 11 11 SER HA H 4.3860 0.02 1 84 11 11 SER HB2 H 4.1800 0.02 2 85 11 11 SER HB3 H 4.1800 0.02 2 86 11 11 SER C C 176.5630 0.2 1 87 11 11 SER CA C 60.8030 0.2 1 88 11 11 SER CB C 62.6420 0.2 1 89 11 11 SER N N 116.5610 0.2 1 90 12 12 LEU H H 8.4820 0.02 1 91 12 12 LEU HA H 3.2080 0.02 1 92 12 12 LEU HB2 H 1.6650 0.02 2 93 12 12 LEU HB3 H 1.6650 0.02 2 94 12 12 LEU C C 179.7960 0.2 1 95 12 12 LEU CA C 57.4820 0.2 1 96 12 12 LEU CB C 38.9290 0.2 1 97 12 12 LEU N N 125.2070 0.2 1 98 13 13 ARG H H 8.4820 0.02 1 99 13 13 ARG HA H 3.6830 0.02 1 100 13 13 ARG HB2 H 1.8570 0.02 2 101 13 13 ARG HB3 H 1.8570 0.02 2 102 13 13 ARG HG2 H 1.4490 0.02 2 103 13 13 ARG HG3 H 1.4490 0.02 2 104 13 13 ARG C C 178.7620 0.2 1 105 13 13 ARG CA C 60.8540 0.2 1 106 13 13 ARG CB C 28.9340 0.2 1 107 13 13 ARG CG C 26.7970 0.2 1 108 13 13 ARG CD C 43.3460 0.2 1 109 13 13 ARG N N 122.7200 0.2 1 110 14 14 ALA H H 8.0300 0.02 1 111 14 14 ALA HA H 4.1480 0.02 1 112 14 14 ALA HB H 1.5120 0.02 1 113 14 14 ALA C C 179.5480 0.2 1 114 14 14 ALA CA C 55.1760 0.2 1 115 14 14 ALA CB C 17.6290 0.2 1 116 14 14 ALA N N 122.7410 0.2 1 117 15 15 ALA H H 8.2300 0.02 1 118 15 15 ALA HA H 4.2290 0.02 1 119 15 15 ALA HB H 1.4670 0.02 1 120 15 15 ALA C C 180.4850 0.2 1 121 15 15 ALA CA C 55.0240 0.2 1 122 15 15 ALA CB C 18.3860 0.2 1 123 15 15 ALA N N 120.6010 0.2 1 124 16 16 THR H H 8.4140 0.02 1 125 16 16 THR HA H 4.1980 0.02 1 126 16 16 THR HB H 3.7180 0.02 1 127 16 16 THR HG2 H 1.0810 0.02 1 128 16 16 THR C C 175.5290 0.2 1 129 16 16 THR CA C 67.1650 0.2 1 130 16 16 THR CB C 67.9500 0.2 1 131 16 16 THR CG2 C 22.1750 0.2 1 132 16 16 THR N N 113.7490 0.2 1 133 17 17 HIS H H 8.1060 0.02 1 134 17 17 HIS HA H 3.9120 0.02 1 135 17 17 HIS HB2 H 3.5350 0.02 2 136 17 17 HIS HB3 H 3.3740 0.02 2 137 17 17 HIS C C 177.6150 0.2 1 138 17 17 HIS CA C 60.0930 0.2 1 139 17 17 HIS CB C 27.6930 0.2 1 140 17 17 HIS N N 120.5320 0.2 1 141 18 18 ASP H H 8.1400 0.02 1 142 18 18 ASP HA H 4.4290 0.02 1 143 18 18 ASP HB2 H 2.9490 0.02 2 144 18 18 ASP HB3 H 2.7520 0.02 2 145 18 18 ASP C C 178.8780 0.2 1 146 18 18 ASP CA C 57.4570 0.2 1 147 18 18 ASP CB C 39.5490 0.2 1 148 18 18 ASP N N 119.2180 0.2 1 149 19 19 VAL H H 8.1500 0.02 1 150 19 19 VAL HA H 4.0940 0.02 1 151 19 19 VAL HB H 2.1390 0.02 1 152 19 19 VAL HG1 H 1.1030 0.02 2 153 19 19 VAL HG2 H 1.1030 0.02 2 154 19 19 VAL C C 179.6820 0.2 1 155 19 19 VAL CA C 65.3150 0.2 1 156 19 19 VAL CB C 30.7260 0.2 1 157 19 19 VAL CG1 C 21.8040 0.2 1 158 19 19 VAL CG2 C 21.8040 0.2 1 159 19 19 VAL N N 117.6510 0.2 1 160 20 20 LEU H H 8.2000 0.02 1 161 20 20 LEU HA H 3.9470 0.02 1 162 20 20 LEU HB2 H 1.8570 0.02 2 163 20 20 LEU HB3 H 1.3210 0.02 2 164 20 20 LEU C C 178.5530 0.2 1 165 20 20 LEU CA C 57.5570 0.2 1 166 20 20 LEU CB C 40.1010 0.2 1 167 20 20 LEU CG C 25.7070 0.2 1 168 20 20 LEU N N 120.6300 0.2 1 169 21 21 ALA H H 7.3850 0.02 1 170 21 21 ALA HA H 4.1080 0.02 1 171 21 21 ALA HB H 1.4360 0.02 1 172 21 21 ALA C C 178.1510 0.2 1 173 21 21 ALA CA C 53.7060 0.2 1 174 21 21 ALA CB C 17.4910 0.2 1 175 21 21 ALA N N 118.8470 0.2 1 176 22 22 GLY H H 7.3800 0.02 1 177 22 22 GLY HA2 H 3.8780 0.02 2 178 22 22 GLY HA3 H 4.2780 0.02 2 179 22 22 GLY C C 174.8600 0.2 1 180 22 22 GLY CA C 44.9360 0.2 1 181 22 22 GLY N N 102.3740 0.2 1 182 23 23 LEU H H 7.1780 0.02 1 183 23 23 LEU HA H 4.5340 0.02 1 184 23 23 LEU HB2 H 1.9330 0.02 2 185 23 23 LEU HB3 H 2.1570 0.02 2 186 23 23 LEU C C 177.6530 0.2 1 187 23 23 LEU CA C 53.4270 0.2 1 188 23 23 LEU CB C 41.5480 0.2 1 189 23 23 LEU N N 120.4720 0.2 1 190 24 24 THR H H 8.6030 0.02 1 191 24 24 THR HA H 4.6640 0.02 1 192 24 24 THR HB H 4.3860 0.02 1 193 24 24 THR HG2 H 1.2760 0.02 1 194 24 24 THR C C 174.8980 0.2 1 195 24 24 THR CA C 62.1210 0.2 1 196 24 24 THR CB C 69.9490 0.2 1 197 24 24 THR CG2 C 21.6630 0.2 1 198 24 24 THR N N 110.8430 0.2 1 199 25 25 ALA H H 8.9160 0.02 1 200 25 25 ALA HA H 4.0910 0.02 1 201 25 25 ALA HB H 1.4680 0.02 1 202 25 25 ALA C C 181.2130 0.2 1 203 25 25 ALA CA C 55.4290 0.2 1 204 25 25 ALA CB C 17.3520 0.2 1 205 25 25 ALA N N 122.8570 0.2 1 206 26 26 ARG H H 8.5960 0.02 1 207 26 26 ARG HA H 4.0460 0.02 1 208 26 26 ARG HB2 H 1.7490 0.02 2 209 26 26 ARG HB3 H 1.8840 0.02 2 210 26 26 ARG C C 177.4810 0.2 1 211 26 26 ARG CA C 59.4850 0.2 1 212 26 26 ARG CB C 29.6230 0.2 1 213 26 26 ARG CG C 26.7750 0.2 1 214 26 26 ARG CD C 43.5070 0.2 1 215 26 26 ARG N N 117.5540 0.2 1 216 27 27 GLU H H 7.5220 0.02 1 217 27 27 GLU HA H 3.4190 0.02 1 218 27 27 GLU HB2 H 1.7090 0.02 2 219 27 27 GLU HB3 H 2.4110 0.02 2 220 27 27 GLU HG2 H 2.1880 0.02 2 221 27 27 GLU HG3 H 2.3180 0.02 2 222 27 27 GLU C C 178.1890 0.2 1 223 27 27 GLU CA C 59.3840 0.2 1 224 27 27 GLU CB C 30.9330 0.2 1 225 27 27 GLU CG C 37.5170 0.2 1 226 27 27 GLU N N 117.8390 0.2 1 227 28 28 ALA H H 8.5650 0.02 1 228 28 28 ALA HA H 3.8810 0.02 1 229 28 28 ALA HB H 1.4670 0.02 1 230 28 28 ALA C C 179.0120 0.2 1 231 28 28 ALA CA C 55.5310 0.2 1 232 28 28 ALA CB C 18.0420 0.2 1 233 28 28 ALA N N 118.0720 0.2 1 234 29 29 LYS H H 7.9820 0.02 1 235 29 29 LYS HA H 4.0860 0.02 1 236 29 29 LYS HB2 H 2.0040 0.02 2 237 29 29 LYS HB3 H 2.0040 0.02 2 238 29 29 LYS C C 179.1650 0.2 1 239 29 29 LYS CA C 59.6880 0.2 1 240 29 29 LYS CB C 31.8430 0.2 1 241 29 29 LYS CG C 24.8870 0.2 1 242 29 29 LYS CD C 29.8870 0.2 1 243 29 29 LYS N N 117.2760 0.2 1 244 30 30 VAL H H 8.2850 0.02 1 245 30 30 VAL HA H 3.4670 0.02 1 246 30 30 VAL HB H 2.1440 0.02 1 247 30 30 VAL HG1 H 0.7390 0.02 2 248 30 30 VAL HG2 H 0.7090 0.02 2 249 30 30 VAL CA C 67.9160 0.2 1 250 30 30 VAL CB C 31.3680 0.2 1 251 30 30 VAL CG1 C 21.7290 0.2 1 252 30 30 VAL CG2 C 25.1070 0.2 1 253 30 30 VAL N N 119.0470 0.2 1 254 31 31 LEU H H 8.0680 0.02 1 255 31 31 LEU HA H 4.1060 0.02 1 256 31 31 LEU HB2 H 1.2510 0.02 2 257 31 31 LEU HB3 H 1.9660 0.02 2 258 31 31 LEU CA C 58.4680 0.2 1 259 31 31 LEU CB C 40.9400 0.2 1 260 31 31 LEU N N 116.0550 0.2 1 261 32 32 ARG H H 9.0240 0.02 1 262 32 32 ARG HA H 3.9320 0.02 1 263 32 32 ARG HB2 H 2.0290 0.02 2 264 32 32 ARG HB3 H 2.0290 0.02 2 265 32 32 ARG CA C 61.8290 0.2 1 266 32 32 ARG CB C 29.4100 0.2 1 267 32 32 ARG CG C 27.9790 0.2 1 268 32 32 ARG CD C 40.4150 0.2 1 269 32 32 ARG N N 117.1370 0.2 1 270 33 33 MET H H 8.4230 0.02 1 271 33 33 MET HA H 4.4460 0.02 1 272 33 33 MET HB2 H 2.1770 0.02 2 273 33 33 MET HB3 H 2.1770 0.02 2 274 33 33 MET CA C 59.1340 0.2 1 275 33 33 MET CB C 33.9000 0.2 1 276 33 33 MET CG C 32.7170 0.2 1 277 33 33 MET N N 115.2190 0.2 1 278 34 34 ARG H H 8.7000 0.02 1 279 34 34 ARG HA H 4.2120 0.02 1 280 34 34 ARG HB2 H 1.1690 0.02 2 281 34 34 ARG HB3 H 1.7710 0.02 2 282 34 34 ARG C C 177.4450 0.2 1 283 34 34 ARG CA C 56.9490 0.2 1 284 34 34 ARG CB C 27.8310 0.2 1 285 34 34 ARG CG C 26.0710 0.2 1 286 34 34 ARG CD C 40.6120 0.2 1 287 34 34 ARG N N 118.7910 0.2 1 288 35 35 PHE H H 7.8640 0.02 1 289 35 35 PHE HA H 4.6280 0.02 1 290 35 35 PHE HB2 H 2.5870 0.02 2 291 35 35 PHE HB3 H 3.5060 0.02 2 292 35 35 PHE C C 175.4170 0.2 1 293 35 35 PHE CA C 58.8820 0.2 1 294 35 35 PHE CB C 38.7220 0.2 1 295 35 35 PHE N N 111.7350 0.2 1 296 36 36 GLY H H 8.0300 0.02 1 297 36 36 GLY HA2 H 3.9240 0.02 2 298 36 36 GLY HA3 H 3.7380 0.02 2 299 36 36 GLY C C 175.3810 0.2 1 300 36 36 GLY CA C 46.0530 0.2 1 301 36 36 GLY N N 110.8960 0.2 1 302 37 37 ILE HA H 3.7540 0.02 1 303 37 37 ILE HB H 1.5830 0.02 1 304 37 37 ILE HG12 H 1.5620 0.02 2 305 37 37 ILE HG13 H 1.5620 0.02 2 306 37 37 ILE HG2 H 0.8850 0.02 1 307 37 37 ILE HD1 H 0.7700 0.02 1 308 37 37 ILE CA C 61.7390 0.2 1 309 37 37 ILE CB C 38.6600 0.2 1 310 37 37 ILE CG1 C 28.7690 0.2 1 311 37 37 ILE CG2 C 16.8530 0.2 1 312 37 37 ILE CD1 C 14.4260 0.2 1 313 38 38 ASP H H 9.4030 0.02 1 314 38 38 ASP HA H 4.2850 0.02 1 315 38 38 ASP HB2 H 2.9530 0.02 2 316 38 38 ASP HB3 H 2.9530 0.02 2 317 38 38 ASP CA C 55.9020 0.2 1 318 38 38 ASP CB C 39.2880 0.2 1 319 38 38 ASP N N 122.7750 0.2 1 320 39 39 MET CA C 54.4650 0.2 1 321 39 39 MET CB C 34.9780 0.2 1 322 40 40 ASN HA H 4.5210 0.02 1 323 40 40 ASN HB2 H 2.8630 0.02 2 324 40 40 ASN HB3 H 2.8630 0.02 2 325 40 40 ASN CA C 55.2730 0.2 1 326 40 40 ASN CB C 38.3900 0.2 1 327 41 41 THR H H 7.7110 0.02 1 328 41 41 THR HA H 4.5470 0.02 1 329 41 41 THR HB H 4.1510 0.02 1 330 41 41 THR HG2 H 0.9420 0.02 1 331 41 41 THR CA C 60.3020 0.2 1 332 41 41 THR CB C 70.2700 0.2 1 333 41 41 THR N N 110.8580 0.2 1 334 42 42 ASP H H 7.9550 0.02 1 335 42 42 ASP HA H 4.3610 0.02 1 336 42 42 ASP HB2 H 2.7640 0.02 2 337 42 42 ASP HB3 H 2.9480 0.02 2 338 42 42 ASP CA C 56.6200 0.2 1 339 42 42 ASP CB C 40.9950 0.2 1 340 42 42 ASP N N 116.7060 0.2 1 341 43 43 HIS HA H 4.9750 0.02 1 342 43 43 HIS HB2 H 2.4720 0.02 2 343 43 43 HIS HB3 H 3.1270 0.02 2 344 43 43 HIS CA C 55.9020 0.2 1 345 43 43 HIS CB C 32.5530 0.2 1 346 44 44 THR H H 8.7490 0.02 1 347 44 44 THR HA H 4.7370 0.02 1 348 44 44 THR HB H 4.2050 0.02 1 349 44 44 THR HG2 H 1.3260 0.02 1 350 44 44 THR C C 177.7830 0.2 1 351 44 44 THR CA C 61.1100 0.2 1 352 44 44 THR CB C 71.3470 0.2 1 353 44 44 THR N N 112.8700 0.2 1 354 45 45 LEU C C 179.5440 0.2 1 355 46 46 GLU HA H 3.9180 0.02 1 356 46 46 GLU HB2 H 1.9280 0.02 2 357 46 46 GLU HB3 H 1.9280 0.02 2 358 46 46 GLU C C 179.3310 0.2 1 359 46 46 GLU CA C 61.9740 0.2 1 360 46 46 GLU CB C 28.7960 0.2 1 361 47 47 GLU H H 8.0130 0.02 1 362 47 47 GLU HA H 3.6940 0.02 1 363 47 47 GLU HB2 H 1.7680 0.02 2 364 47 47 GLU HB3 H 1.7680 0.02 2 365 47 47 GLU C C 179.1350 0.2 1 366 47 47 GLU CA C 59.0910 0.2 1 367 47 47 GLU CB C 30.3080 0.2 1 368 47 47 GLU N N 120.6460 0.2 1 369 48 48 VAL H H 8.4210 0.02 1 370 48 48 VAL HA H 3.5250 0.02 1 371 48 48 VAL HB H 2.0830 0.02 1 372 48 48 VAL C C 177.9190 0.2 1 373 48 48 VAL CA C 66.4120 0.2 1 374 48 48 VAL CB C 31.6220 0.2 1 375 48 48 VAL CG1 C 23.2420 0.2 2 376 48 48 VAL CG2 C 23.2420 0.2 2 377 48 48 VAL N N 120.1450 0.2 1 378 49 49 GLY H H 8.7680 0.02 1 379 49 49 GLY HA2 H 3.5250 0.02 2 380 49 49 GLY HA3 H 3.6230 0.02 2 381 49 49 GLY C C 176.0400 0.2 1 382 49 49 GLY CA C 47.8350 0.2 1 383 49 49 GLY N N 108.7580 0.2 1 384 50 50 LYS H H 7.9060 0.02 1 385 50 50 LYS C C 179.5260 0.2 1 386 50 50 LYS CA C 58.8910 0.2 1 387 50 50 LYS CB C 31.4150 0.2 1 388 50 50 LYS N N 120.4220 0.2 1 389 51 51 GLN HA H 3.9450 0.02 1 390 51 51 GLN HB2 H 1.9370 0.02 2 391 51 51 GLN HB3 H 1.9100 0.02 2 392 51 51 GLN HG2 H 2.1200 0.02 2 393 51 51 GLN HG3 H 2.1200 0.02 2 394 51 51 GLN CB C 27.7040 0.2 1 395 51 51 GLN CG C 32.7330 0.2 1 396 52 52 PHE HA H 4.5400 0.02 1 397 52 52 PHE HB2 H 2.6870 0.02 2 398 52 52 PHE HB3 H 3.3320 0.02 2 399 52 52 PHE CA C 57.9670 0.2 1 400 52 52 PHE CB C 40.1860 0.2 1 401 53 53 ASP H H 8.0980 0.02 1 402 53 53 ASP HA H 4.5260 0.02 1 403 53 53 ASP HB2 H 2.8780 0.02 2 404 53 53 ASP HB3 H 2.8780 0.02 2 405 53 53 ASP CA C 55.5420 0.2 1 406 53 53 ASP CB C 39.7370 0.2 1 407 53 53 ASP N N 120.6850 0.2 1 408 54 54 VAL HA H 4.7870 0.02 1 409 54 54 VAL HB H 2.2070 0.02 1 410 54 54 VAL CB C 34.8880 0.2 1 411 55 55 THR HA H 4.7690 0.02 1 412 55 55 THR HB H 4.3070 0.02 1 413 55 55 THR CA C 61.3800 0.2 1 414 55 55 THR CB C 71.2580 0.2 1 415 55 55 THR CG2 C 21.7710 0.2 1 416 56 56 ARG H H 8.9340 0.02 1 417 56 56 ARG HA H 3.8170 0.02 1 418 56 56 ARG HB2 H 1.8410 0.02 2 419 56 56 ARG HB3 H 1.8410 0.02 2 420 56 56 ARG CA C 58.9550 0.2 1 421 56 56 ARG CB C 29.5900 0.2 1 422 56 56 ARG CG C 26.4000 0.2 1 423 56 56 ARG CD C 43.5070 0.2 1 424 56 56 ARG N N 119.1950 0.2 1 425 57 57 GLU H H 8.1800 0.02 1 426 57 57 GLU HA H 4.1020 0.02 1 427 57 57 GLU HB2 H 1.8790 0.02 2 428 57 57 GLU HB3 H 2.0610 0.02 2 429 57 57 GLU CA C 59.0450 0.2 1 430 57 57 GLU CB C 28.8710 0.2 1 431 57 57 GLU CG C 36.4010 0.2 1 432 57 57 GLU N N 118.1310 0.2 1 433 58 58 ARG H H 7.8650 0.02 1 434 58 58 ARG CA C 57.8770 0.2 1 435 58 58 ARG CB C 28.6020 0.2 1 436 58 58 ARG N N 120.9060 0.2 1 437 59 59 ILE C C 177.3540 0.2 1 438 59 59 ILE CA C 61.5730 0.2 1 439 60 60 ARG H H 8.3460 0.02 1 440 60 60 ARG HA H 3.8720 0.02 1 441 60 60 ARG HB2 H 1.9080 0.02 2 442 60 60 ARG HB3 H 2.0620 0.02 2 443 60 60 ARG C C 179.2400 0.2 1 444 60 60 ARG CA C 59.7930 0.2 1 445 60 60 ARG CB C 29.2950 0.2 1 446 60 60 ARG CG C 27.3090 0.2 1 447 60 60 ARG CD C 42.9810 0.2 1 448 60 60 ARG N N 121.0890 0.2 1 449 61 61 GLN H H 7.9270 0.02 1 450 61 61 GLN HA H 4.0970 0.02 1 451 61 61 GLN HB2 H 2.1210 0.02 2 452 61 61 GLN HB3 H 2.3460 0.02 2 453 61 61 GLN HG2 H 2.3830 0.02 2 454 61 61 GLN HG3 H 2.6630 0.02 2 455 61 61 GLN C C 179.2890 0.2 1 456 61 61 GLN CA C 58.9160 0.2 1 457 61 61 GLN CB C 27.7730 0.2 1 458 61 61 GLN CG C 33.2720 0.2 1 459 61 61 GLN N N 117.9420 0.2 1 460 62 62 ILE H H 8.2460 0.02 1 461 62 62 ILE HA H 3.6870 0.02 1 462 62 62 ILE HB H 1.8070 0.02 1 463 62 62 ILE HG12 H 1.8710 0.02 2 464 62 62 ILE HG2 H 0.8190 0.02 1 465 62 62 ILE HD1 H 0.6190 0.02 1 466 62 62 ILE C C 178.0040 0.2 1 467 62 62 ILE CA C 65.4090 0.2 1 468 62 62 ILE CB C 37.8790 0.2 1 469 62 62 ILE CG1 C 28.4400 0.2 1 470 62 62 ILE CG2 C 17.7810 0.2 1 471 62 62 ILE CD1 C 13.9560 0.2 1 472 62 62 ILE N N 122.3340 0.2 1 473 63 63 GLU HA H 3.6610 0.02 1 474 63 63 GLU HB2 H 1.8900 0.02 2 475 63 63 GLU HB3 H 2.1770 0.02 2 476 63 63 GLU HG2 H 1.9360 0.02 2 477 63 63 GLU HG3 H 2.0660 0.02 2 478 63 63 GLU C C 177.2790 0.2 1 479 63 63 GLU CA C 59.8940 0.2 1 480 63 63 GLU CB C 29.9610 0.2 1 481 63 63 GLU CG C 37.1170 0.2 1 482 64 64 ALA H H 8.3050 0.02 1 483 64 64 ALA HA H 4.1010 0.02 1 484 64 64 ALA HB H 1.5020 0.02 1 485 64 64 ALA C C 180.9870 0.2 1 486 64 64 ALA CA C 55.2560 0.2 1 487 64 64 ALA CB C 17.6260 0.2 1 488 64 64 ALA N N 118.7150 0.2 1 489 65 65 LYS H H 8.0300 0.02 1 490 65 65 LYS HA H 3.9910 0.02 1 491 65 65 LYS HB2 H 2.0010 0.02 2 492 65 65 LYS HB3 H 2.0010 0.02 2 493 65 65 LYS C C 178.4980 0.2 1 494 65 65 LYS CA C 59.3920 0.2 1 495 65 65 LYS CB C 31.5340 0.2 1 496 65 65 LYS CG C 24.9730 0.2 1 497 65 65 LYS CD C 29.4930 0.2 1 498 65 65 LYS N N 119.2480 0.2 1 499 66 66 ALA H H 8.5260 0.02 1 500 66 66 ALA HA H 3.9210 0.02 1 501 66 66 ALA HB H 1.4630 0.02 1 502 66 66 ALA C C 179.1740 0.2 1 503 66 66 ALA CA C 55.0410 0.2 1 504 66 66 ALA CB C 18.0830 0.2 1 505 66 66 ALA N N 122.0750 0.2 1 506 67 67 LEU H H 8.5300 0.02 1 507 67 67 LEU HA H 3.8500 0.02 1 508 67 67 LEU HB2 H 1.2080 0.02 2 509 67 67 LEU HB3 H 1.9480 0.02 2 510 67 67 LEU C C 178.7950 0.2 1 511 67 67 LEU CA C 58.1390 0.2 1 512 67 67 LEU CB C 40.7210 0.2 1 513 67 67 LEU CG C 26.5970 0.2 1 514 67 67 LEU N N 116.0090 0.2 1 515 68 68 ARG H H 7.8810 0.02 1 516 68 68 ARG HA H 3.9160 0.02 1 517 68 68 ARG HB2 H 1.9920 0.02 2 518 68 68 ARG HB3 H 1.9920 0.02 2 519 68 68 ARG HG2 H 1.6380 0.02 2 520 68 68 ARG HG3 H 1.6380 0.02 2 521 68 68 ARG C C 180.1300 0.2 1 522 68 68 ARG CA C 60.1690 0.2 1 523 68 68 ARG CB C 29.1990 0.2 1 524 68 68 ARG CG C 26.9920 0.2 1 525 68 68 ARG CD C 44.7570 0.2 1 526 68 68 ARG N N 117.3530 0.2 1 527 69 69 LYS H H 7.9270 0.02 1 528 69 69 LYS HA H 3.9730 0.02 1 529 69 69 LYS HB2 H 1.6130 0.02 2 530 69 69 LYS HB3 H 2.0490 0.02 2 531 69 69 LYS HG2 H 1.3080 0.02 2 532 69 69 LYS HG3 H 1.3080 0.02 2 533 69 69 LYS C C 180.0150 0.2 1 534 69 69 LYS CA C 60.1190 0.2 1 535 69 69 LYS CB C 32.0420 0.2 1 536 69 69 LYS CG C 25.6760 0.2 1 537 69 69 LYS N N 119.2040 0.2 1 538 70 70 LEU H H 7.8290 0.02 1 539 70 70 LEU HA H 3.9120 0.02 1 540 70 70 LEU HB2 H 1.2340 0.02 2 541 70 70 LEU HB3 H 1.9040 0.02 2 542 70 70 LEU C C 175.3840 0.2 1 543 70 70 LEU CA C 56.6340 0.2 1 544 70 70 LEU CB C 40.5180 0.2 1 545 70 70 LEU CG C 25.8080 0.2 1 546 70 70 LEU CD1 C 23.0440 0.2 1 547 70 70 LEU CD2 C 23.0440 0.2 1 548 70 70 LEU N N 117.6450 0.2 1 549 71 71 ARG H H 7.3880 0.02 1 550 71 71 ARG HA H 3.7660 0.02 1 551 71 71 ARG HB2 H 1.7140 0.02 2 552 71 71 ARG HB3 H 1.8990 0.02 2 553 71 71 ARG C C 177.3290 0.2 1 554 71 71 ARG CA C 56.7980 0.2 1 555 71 71 ARG CB C 29.8590 0.2 1 556 71 71 ARG N N 112.9480 0.2 1 557 72 72 HIS H H 7.5980 0.02 1 558 72 72 HIS C C 175.9610 0.2 1 559 72 72 HIS CA C 56.6720 0.2 1 560 72 72 HIS CB C 31.0260 0.2 1 561 72 72 HIS N N 123.5640 0.2 1 562 73 73 PRO HA H 4.5110 0.02 1 563 73 73 PRO HB2 H 1.9260 0.02 2 564 73 73 PRO HB3 H 2.3750 0.02 2 565 73 73 PRO C C 175.7630 0.2 1 566 73 73 PRO CA C 61.1440 0.2 1 567 73 73 PRO CB C 31.4830 0.2 1 568 73 73 PRO CG C 27.3210 0.2 1 569 73 73 PRO CD C 50.3500 0.2 1 570 74 74 SER H H 9.4760 0.02 1 571 74 74 SER HA H 4.3140 0.02 1 572 74 74 SER HB2 H 3.9920 0.02 2 573 74 74 SER HB3 H 3.9920 0.02 2 574 74 74 SER C C 177.9710 0.2 1 575 74 74 SER CA C 65.2960 0.2 1 576 74 74 SER CB C 62.4970 0.2 1 577 74 74 SER N N 114.0860 0.2 1 578 75 75 ARG H H 8.2470 0.02 1 579 75 75 ARG HA H 4.6650 0.02 1 580 75 75 ARG HB2 H 1.7980 0.02 2 581 75 75 ARG HB3 H 2.1150 0.02 2 582 75 75 ARG C C 177.5920 0.2 1 583 75 75 ARG CA C 57.2410 0.2 1 584 75 75 ARG CB C 30.8740 0.2 1 585 75 75 ARG CG C 27.7820 0.2 1 586 75 75 ARG CD C 43.0470 0.2 1 587 75 75 ARG N N 120.1870 0.2 1 588 76 76 SER H H 8.4580 0.02 1 589 76 76 SER HA H 4.3340 0.02 1 590 76 76 SER HB2 H 4.1520 0.02 2 591 76 76 SER HB3 H 4.1520 0.02 2 592 76 76 SER C C 176.9170 0.2 1 593 76 76 SER CA C 60.0830 0.2 1 594 76 76 SER CB C 63.2580 0.2 1 595 76 76 SER N N 112.3450 0.2 1 596 77 77 GLU H H 8.1940 0.02 1 597 77 77 GLU HA H 4.1500 0.02 1 598 77 77 GLU HB2 H 2.0800 0.02 2 599 77 77 GLU HB3 H 2.2820 0.02 2 600 77 77 GLU HG2 H 2.3760 0.02 2 601 77 77 GLU HG3 H 2.3760 0.02 2 602 77 77 GLU C C 178.8770 0.2 1 603 77 77 GLU CA C 59.7110 0.2 1 604 77 77 GLU CB C 28.3870 0.2 1 605 77 77 GLU CG C 35.9410 0.2 1 606 77 77 GLU N N 122.8560 0.2 1 607 78 78 VAL H H 7.8800 0.02 1 608 78 78 VAL HA H 3.9730 0.02 1 609 78 78 VAL HB H 2.2560 0.02 1 610 78 78 VAL HG1 H 1.0720 0.02 2 611 78 78 VAL HG2 H 1.0720 0.02 2 612 78 78 VAL C C 177.4420 0.2 1 613 78 78 VAL CA C 64.5470 0.2 1 614 78 78 VAL CB C 31.0770 0.2 1 615 78 78 VAL CG1 C 20.7030 0.2 2 616 78 78 VAL CG2 C 20.7030 0.2 2 617 78 78 VAL N N 116.1370 0.2 1 618 79 79 LEU H H 7.6540 0.02 1 619 79 79 LEU HA H 4.6030 0.02 1 620 79 79 LEU HB2 H 1.7980 0.02 2 621 79 79 LEU HB3 H 2.1190 0.02 2 622 79 79 LEU C C 178.1190 0.2 1 623 79 79 LEU CA C 55.6850 0.2 1 624 79 79 LEU CB C 41.3310 0.2 1 625 79 79 LEU CG C 25.2820 0.2 1 626 79 79 LEU CD1 C 18.5700 0.2 2 627 79 79 LEU CD2 C 22.4520 0.2 2 628 79 79 LEU N N 117.5260 0.2 1 629 80 80 ARG H H 8.0080 0.02 1 630 80 80 ARG HA H 3.3980 0.02 1 631 80 80 ARG HB2 H 1.8110 0.02 2 632 80 80 ARG HB3 H 1.8110 0.02 2 633 80 80 ARG HG2 H 1.3990 0.02 2 634 80 80 ARG HG3 H 1.3990 0.02 2 635 80 80 ARG HD2 H 3.0950 0.02 2 636 80 80 ARG HD3 H 3.0950 0.02 2 637 80 80 ARG C C 178.5640 0.2 1 638 80 80 ARG CA C 59.2710 0.2 1 639 80 80 ARG CB C 29.1480 0.2 1 640 80 80 ARG CG C 26.9920 0.2 1 641 80 80 ARG CD C 42.7180 0.2 1 642 80 80 ARG N N 117.8410 0.2 1 643 81 81 SER H H 7.8840 0.02 1 644 81 81 SER HA H 4.0150 0.02 1 645 81 81 SER HB2 H 3.5740 0.02 2 646 81 81 SER HB3 H 3.5740 0.02 2 647 81 81 SER C C 174.7750 0.2 1 648 81 81 SER CA C 60.5220 0.2 1 649 81 81 SER CB C 62.0910 0.2 1 650 81 81 SER N N 112.9110 0.2 1 651 82 82 PHE H H 7.6260 0.02 1 652 82 82 PHE HA H 4.4230 0.02 1 653 82 82 PHE HB2 H 2.9210 0.02 2 654 82 82 PHE HB3 H 3.3390 0.02 2 655 82 82 PHE C C 175.8460 0.2 1 656 82 82 PHE CA C 58.8650 0.2 1 657 82 82 PHE CB C 38.9450 0.2 1 658 82 82 PHE N N 117.9520 0.2 1 659 83 83 LEU H H 7.3190 0.02 1 660 83 83 LEU HA H 4.0880 0.02 1 661 83 83 LEU HB2 H 1.4320 0.02 2 662 83 83 LEU HB3 H 1.4320 0.02 2 663 83 83 LEU C C 177.4450 0.2 1 664 83 83 LEU CA C 55.6860 0.2 1 665 83 83 LEU CB C 41.1780 0.2 1 666 83 83 LEU CG C 27.6500 0.2 1 667 83 83 LEU CD1 C 24.5580 0.2 2 668 83 83 LEU CD2 C 24.5580 0.2 2 669 83 83 LEU N N 119.5080 0.2 1 670 84 84 GLY H H 8.2000 0.02 1 671 84 84 GLY HA2 H 3.8470 0.02 2 672 84 84 GLY HA3 H 4.0180 0.02 2 673 84 84 GLY C C 174.5110 0.2 1 674 84 84 GLY CA C 45.2340 0.2 1 675 84 84 GLY N N 108.9180 0.2 1 676 85 85 SER H H 8.4400 0.02 1 677 85 85 SER HA H 4.3620 0.02 1 678 85 85 SER HB2 H 3.8550 0.02 2 679 85 85 SER HB3 H 3.8550 0.02 2 680 85 85 SER C C 175.1370 0.2 1 681 85 85 SER CA C 58.7290 0.2 1 682 85 85 SER CB C 63.2080 0.2 1 683 85 85 SER N N 116.2120 0.2 1 684 86 86 GLY H H 8.3640 0.02 1 685 86 86 GLY HA2 H 3.7210 0.02 2 686 86 86 GLY HA3 H 3.9690 0.02 2 687 86 86 GLY C C 173.7690 0.2 1 688 86 86 GLY CA C 45.0980 0.2 1 689 86 86 GLY N N 110.5030 0.2 1 690 87 87 TRP H H 8.2120 0.02 1 691 87 87 TRP HA H 4.6650 0.02 1 692 87 87 TRP HB2 H 3.2600 0.02 2 693 87 87 TRP HB3 H 3.2600 0.02 2 694 87 87 TRP C C 176.6860 0.2 1 695 87 87 TRP CA C 57.5120 0.2 1 696 87 87 TRP CB C 28.9960 0.2 1 697 87 87 TRP N N 120.6150 0.2 1 698 88 88 LYS H H 8.2190 0.02 1 699 88 88 LYS HA H 4.1760 0.02 1 700 88 88 LYS HB2 H 1.5500 0.02 2 701 88 88 LYS HB3 H 1.7390 0.02 2 702 88 88 LYS C C 176.6040 0.2 1 703 88 88 LYS CA C 56.4290 0.2 1 704 88 88 LYS CB C 32.4480 0.2 1 705 88 88 LYS CG C 23.9730 0.2 1 706 88 88 LYS CD C 28.5060 0.2 1 707 88 88 LYS CE C 41.1390 0.2 1 708 88 88 LYS N N 123.5410 0.2 1 709 89 89 GLY H H 7.8470 0.02 1 710 89 89 GLY HA2 H 3.7960 0.02 2 711 89 89 GLY HA3 H 3.7960 0.02 2 712 89 89 GLY C C 174.4120 0.2 1 713 89 89 GLY CA C 45.2010 0.2 1 714 89 89 GLY N N 107.7530 0.2 1 715 90 90 GLU H H 8.4190 0.02 1 716 90 90 GLU HA H 4.1850 0.02 1 717 90 90 GLU HB2 H 2.0520 0.02 2 718 90 90 GLU HB3 H 2.0520 0.02 2 719 90 90 GLU C C 177.1310 0.2 1 720 90 90 GLU CA C 57.4110 0.2 1 721 90 90 GLU CB C 29.4530 0.2 1 722 90 90 GLU CG C 36.1820 0.2 1 723 90 90 GLU N N 119.8000 0.2 1 724 91 91 THR H H 8.0660 0.02 1 725 91 91 THR HA H 4.3090 0.02 1 726 91 91 THR HB H 4.2110 0.02 1 727 91 91 THR HG2 H 1.2290 0.02 1 728 91 91 THR C C 174.6760 0.2 1 729 91 91 THR CA C 62.4160 0.2 1 730 91 91 THR CB C 69.5020 0.2 1 731 91 91 THR CG2 C 21.7710 0.2 1 732 91 91 THR N N 111.5700 0.2 1 733 92 92 GLN H H 8.4120 0.02 1 734 92 92 GLN HA H 4.3890 0.02 1 735 92 92 GLN HB2 H 1.9940 0.02 2 736 92 92 GLN HB3 H 2.1300 0.02 2 737 92 92 GLN HG2 H 2.3310 0.02 2 738 92 92 GLN HG3 H 2.3310 0.02 2 739 92 92 GLN C C 175.3680 0.2 1 740 92 92 GLN CA C 55.4260 0.2 1 741 92 92 GLN CB C 28.5390 0.2 1 742 92 92 GLN CG C 33.9810 0.2 1 743 92 92 GLN N N 121.4260 0.2 1 744 93 93 LEU H H 7.9840 0.02 1 745 93 93 LEU HA H 4.5300 0.02 1 746 93 93 LEU HB2 H 1.5220 0.02 2 747 93 93 LEU HB3 H 1.5220 0.02 2 748 93 93 LEU C C 177.8560 0.2 1 749 93 93 LEU CA C 54.7050 0.2 1 750 93 93 LEU CB C 42.9040 0.2 1 751 93 93 LEU N N 123.4510 0.2 1 752 94 94 THR H H 9.0940 0.02 1 753 94 94 THR HA H 4.5470 0.02 1 754 94 94 THR HB H 4.7730 0.02 1 755 94 94 THR HG2 H 1.4080 0.02 1 756 94 94 THR C C 173.2920 0.2 1 757 94 94 THR CA C 60.5820 0.2 1 758 94 94 THR CB C 68.1310 0.2 1 759 94 94 THR N N 115.0070 0.2 1 760 95 95 PRO HA H 4.2270 0.02 1 761 95 95 PRO HB2 H 1.6510 0.02 2 762 95 95 PRO HB3 H 2.4710 0.02 2 763 95 95 PRO C C 178.3670 0.2 1 764 95 95 PRO CA C 66.4930 0.2 1 765 95 95 PRO CB C 32.8540 0.2 1 766 95 95 PRO CG C 28.5320 0.2 1 767 95 95 PRO CD C 49.8340 0.2 1 768 96 96 GLU H H 9.0010 0.02 1 769 96 96 GLU HA H 3.6570 0.02 1 770 96 96 GLU HB2 H 1.6680 0.02 2 771 96 96 GLU HB3 H 2.0310 0.02 2 772 96 96 GLU HG2 H 2.3760 0.02 2 773 96 96 GLU HG3 H 2.3760 0.02 2 774 96 96 GLU C C 179.0750 0.2 1 775 96 96 GLU CA C 61.5780 0.2 1 776 96 96 GLU CB C 27.3210 0.2 1 777 96 96 GLU CG C 39.0730 0.2 1 778 96 96 GLU N N 113.6340 0.2 1 779 97 97 GLU H H 7.7510 0.02 1 780 97 97 GLU HA H 3.8220 0.02 1 781 97 97 GLU HB2 H 1.9450 0.02 2 782 97 97 GLU HB3 H 2.3850 0.02 2 783 97 97 GLU C C 179.1410 0.2 1 784 97 97 GLU CA C 59.4820 0.2 1 785 97 97 GLU CB C 30.1640 0.2 1 786 97 97 GLU CG C 37.8290 0.2 1 787 97 97 GLU N N 119.0090 0.2 1 788 98 98 LYS H H 8.4090 0.02 1 789 98 98 LYS HA H 3.7920 0.02 1 790 98 98 LYS HB2 H 2.0050 0.02 2 791 98 98 LYS HB3 H 2.3110 0.02 2 792 98 98 LYS C C 179.6850 0.2 1 793 98 98 LYS CA C 60.3410 0.2 1 794 98 98 LYS CB C 31.6350 0.2 1 795 98 98 LYS N N 120.1530 0.2 1 796 99 99 LEU H H 7.7010 0.02 1 797 99 99 LEU HA H 3.0710 0.02 1 798 99 99 LEU HB2 H 1.8970 0.02 2 799 99 99 LEU HB3 H 1.8970 0.02 2 800 99 99 LEU C C 177.4610 0.2 1 801 99 99 LEU CA C 57.4880 0.2 1 802 99 99 LEU CB C 39.1480 0.2 1 803 99 99 LEU CG C 25.7500 0.2 1 804 99 99 LEU N N 121.9760 0.2 1 805 100 100 LEU H H 8.0140 0.02 1 806 100 100 LEU HA H 3.8780 0.02 1 807 100 100 LEU HB2 H 1.8240 0.02 2 808 100 100 LEU HB3 H 2.0010 0.02 2 809 100 100 LEU C C 178.8770 0.2 1 810 100 100 LEU CA C 58.7600 0.2 1 811 100 100 LEU CB C 41.3810 0.2 1 812 100 100 LEU CG C 25.9740 0.2 1 813 100 100 LEU N N 119.1630 0.2 1 814 101 101 ARG H H 7.8860 0.02 1 815 101 101 ARG HA H 3.8910 0.02 1 816 101 101 ARG HB2 H 1.4960 0.02 2 817 101 101 ARG HB3 H 1.8110 0.02 2 818 101 101 ARG C C 178.7130 0.2 1 819 101 101 ARG CA C 58.6570 0.2 1 820 101 101 ARG CB C 28.9950 0.2 1 821 101 101 ARG CG C 26.3750 0.2 1 822 101 101 ARG CD C 43.5380 0.2 1 823 101 101 ARG N N 116.7800 0.2 1 824 102 102 ALA H H 7.6070 0.02 1 825 102 102 ALA HA H 4.1410 0.02 1 826 102 102 ALA HB H 1.4910 0.02 1 827 102 102 ALA C C 180.0640 0.2 1 828 102 102 ALA CA C 54.4640 0.2 1 829 102 102 ALA CB C 18.8950 0.2 1 830 102 102 ALA N N 122.3410 0.2 1 831 103 103 ILE H H 8.2840 0.02 1 832 103 103 ILE HA H 3.2450 0.02 1 833 103 103 ILE HB H 1.4800 0.02 1 834 103 103 ILE HG12 H 0.4300 0.02 2 835 103 103 ILE HG13 H 1.6800 0.02 2 836 103 103 ILE HG2 H -0.2300 0.02 1 837 103 103 ILE HD1 H 0.5610 0.02 1 838 103 103 ILE C C 177.8730 0.2 1 839 103 103 ILE CA C 65.8060 0.2 1 840 103 103 ILE CB C 38.6400 0.2 1 841 103 103 ILE CG1 C 28.5100 0.2 1 842 103 103 ILE CG2 C 16.1480 0.2 1 843 103 103 ILE CD1 C 15.6090 0.2 1 844 103 103 ILE N N 117.9040 0.2 1 845 104 104 PHE H H 8.1870 0.02 1 846 104 104 PHE HA H 4.5470 0.02 1 847 104 104 PHE HB2 H 2.7900 0.02 2 848 104 104 PHE HB3 H 3.3820 0.02 2 849 104 104 PHE C C 176.5380 0.2 1 850 104 104 PHE CA C 60.0660 0.2 1 851 104 104 PHE CB C 39.4020 0.2 1 852 104 104 PHE N N 114.1280 0.2 1 853 105 105 GLY H H 8.0610 0.02 1 854 105 105 GLY HA2 H 4.0910 0.02 2 855 105 105 GLY HA3 H 4.0910 0.02 2 856 105 105 GLY C C 173.7530 0.2 1 857 105 105 GLY CA C 45.5280 0.2 1 858 105 105 GLY N N 109.1260 0.2 1 859 106 106 GLU H H 8.3000 0.02 1 860 106 106 GLU HA H 4.3520 0.02 1 861 106 106 GLU HB2 H 1.9400 0.02 2 862 106 106 GLU HB3 H 2.2850 0.02 2 863 106 106 GLU C C 176.2080 0.2 1 864 106 106 GLU CA C 56.3540 0.2 1 865 106 106 GLU CB C 30.2140 0.2 1 866 106 106 GLU CG C 36.4380 0.2 1 867 106 106 GLU N N 119.2940 0.2 1 868 107 107 LYS H H 8.4240 0.02 1 869 107 107 LYS HA H 4.3350 0.02 1 870 107 107 LYS HB2 H 1.7500 0.02 2 871 107 107 LYS HB3 H 1.8840 0.02 2 872 107 107 LYS C C 175.3350 0.2 1 873 107 107 LYS CA C 56.0110 0.2 1 874 107 107 LYS CB C 32.2950 0.2 1 875 107 107 LYS CG C 24.5790 0.2 1 876 107 107 LYS CD C 28.4590 0.2 1 877 107 107 LYS CE C 38.9270 0.2 1 878 107 107 LYS N N 121.6530 0.2 1 879 108 108 ALA H H 8.0700 0.02 1 880 108 108 ALA HA H 4.0920 0.02 1 881 108 108 ALA HB H 1.3130 0.02 1 882 108 108 ALA C C 182.5030 0.2 1 883 108 108 ALA CA C 53.8450 0.2 1 884 108 108 ALA CB C 19.4030 0.2 1 885 108 108 ALA N N 130.8260 0.2 1 stop_ save_