data_30290 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Assignment and Structure of Thioredoxin (Rv1471 ortholog) from Mycobacterium smegmatis ATCC 700084 / mc(2)155 ; _BMRB_accession_number 30290 _BMRB_flat_file_name bmr30290.str _Entry_type original _Submission_date 2017-05-02 _Accession_date 2017-05-02 _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 Barnwal R. P. . 2 Varani G. . . 3 'Seattle Structural Genomics Center for Infectious Disease (SSGCID)' SSGCID . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 523 "13C chemical shifts" 448 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-02 original BMRB . stop_ _Original_release_date 2017-05-31 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Assignment and Structure of Thioredoxin (Rv1471 ortholog) type protein from Mycobacterium smegmatis ATCC 700084 / mc(2)155 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Barnwal R. P. . 2 Varani G. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Thioredoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 11634.341 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; MSEDSATVAVTDDSFSTDVL GSSKPVLVDFWATWCGPCKM VAPVLEEIAAEKGDQLTVAK IDVDANPATARDFQVVSIPT MILFKDGAPVKRIVGAKGKA ALLRELSDAL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLU 4 ASP 5 SER 6 ALA 7 THR 8 VAL 9 ALA 10 VAL 11 THR 12 ASP 13 ASP 14 SER 15 PHE 16 SER 17 THR 18 ASP 19 VAL 20 LEU 21 GLY 22 SER 23 SER 24 LYS 25 PRO 26 VAL 27 LEU 28 VAL 29 ASP 30 PHE 31 TRP 32 ALA 33 THR 34 TRP 35 CYS 36 GLY 37 PRO 38 CYS 39 LYS 40 MET 41 VAL 42 ALA 43 PRO 44 VAL 45 LEU 46 GLU 47 GLU 48 ILE 49 ALA 50 ALA 51 GLU 52 LYS 53 GLY 54 ASP 55 GLN 56 LEU 57 THR 58 VAL 59 ALA 60 LYS 61 ILE 62 ASP 63 VAL 64 ASP 65 ALA 66 ASN 67 PRO 68 ALA 69 THR 70 ALA 71 ARG 72 ASP 73 PHE 74 GLN 75 VAL 76 VAL 77 SER 78 ILE 79 PRO 80 THR 81 MET 82 ILE 83 LEU 84 PHE 85 LYS 86 ASP 87 GLY 88 ALA 89 PRO 90 VAL 91 LYS 92 ARG 93 ILE 94 VAL 95 GLY 96 ALA 97 LYS 98 GLY 99 LYS 100 ALA 101 ALA 102 LEU 103 LEU 104 ARG 105 GLU 106 LEU 107 SER 108 ASP 109 ALA 110 LEU 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 _Gene_mnemonic $entity_1 'Mycobacterium smegmatis' 1772 Bacteria . Mycobacterium smegmatis 'trxA_2, ERS451418_06713' 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1.1 mM [U-99% 13C; U-99% 15N] Thioredoxin (Rv1471 ortholog) from Mycobacterium smegmatis ATCC 700084 / mc(2)15513C, 93% H2O/7% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.1 mM '[U-99% 13C; U-99% 15N]' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 600 _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_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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' 100 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D HBHA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 1 1 MET HA H 4.410 0.002 . 2 1 1 MET HB2 H 2.050 0.006 . 3 1 1 MET HB3 H 1.925 0.000 . 4 1 1 MET HG2 H 2.484 0.000 . 5 1 1 MET HG3 H 2.433 0.000 . 6 1 1 MET C C 176.114 0.000 . 7 1 1 MET CA C 53.653 0.078 . 8 1 1 MET CB C 30.700 0.000 . 9 1 1 MET CG C 29.818 0.000 . 10 2 2 SER H H 8.352 0.014 . 11 2 2 SER HA H 4.100 0.274 . 12 2 2 SER HB2 H 4.368 0.000 . 13 2 2 SER C C 174.492 0.000 . 14 2 2 SER CA C 56.609 0.007 . 15 2 2 SER CB C 61.820 0.060 . 16 2 2 SER N N 116.513 0.048 . 17 3 3 GLU H H 8.430 0.006 . 18 3 3 GLU HA H 4.244 0.001 . 19 3 3 GLU HB2 H 2.031 0.000 . 20 3 3 GLU HB3 H 1.865 0.000 . 21 3 3 GLU HG2 H 2.209 0.000 . 22 3 3 GLU C C 176.096 0.000 . 23 3 3 GLU CA C 54.674 0.023 . 24 3 3 GLU CB C 28.026 0.058 . 25 3 3 GLU CG C 34.227 0.000 . 26 3 3 GLU N N 121.844 0.029 . 27 4 4 ASP H H 8.209 0.009 . 28 4 4 ASP HA H 4.560 0.004 . 29 4 4 ASP HB2 H 2.639 0.000 . 30 4 4 ASP HB3 H 2.545 0.000 . 31 4 4 ASP C C 175.741 0.000 . 32 4 4 ASP CA C 52.431 0.000 . 33 4 4 ASP CB C 39.197 0.000 . 34 4 4 ASP N N 120.634 0.056 . 35 5 5 SER H H 8.026 0.012 . 36 5 5 SER HA H 4.465 0.003 . 37 5 5 SER HB2 H 3.855 0.000 . 38 5 5 SER HB3 H 3.648 0.019 . 39 5 5 SER C C 173.884 0.000 . 40 5 5 SER CA C 55.901 0.000 . 41 5 5 SER CB C 62.391 0.083 . 42 5 5 SER N N 114.874 0.059 . 43 6 6 ALA H H 9.203 0.005 . 44 6 6 ALA HA H 4.450 0.006 . 45 6 6 ALA HB H 1.349 0.000 . 46 6 6 ALA C C 178.215 0.000 . 47 6 6 ALA CA C 50.372 0.000 . 48 6 6 ALA CB C 17.964 0.000 . 49 6 6 ALA N N 127.571 0.037 . 50 7 7 THR H H 8.235 0.013 . 51 7 7 THR HA H 4.497 0.005 . 52 7 7 THR HB H 3.795 0.008 . 53 7 7 THR HG2 H 0.860 0.000 . 54 7 7 THR C C 174.003 0.000 . 55 7 7 THR CA C 59.415 0.000 . 56 7 7 THR CB C 68.828 0.051 . 57 7 7 THR CG2 C 18.992 0.000 . 58 7 7 THR N N 111.036 0.069 . 59 8 8 VAL H H 8.585 0.011 . 60 8 8 VAL HA H 4.375 0.005 . 61 8 8 VAL HB H 1.841 0.000 . 62 8 8 VAL HG1 H 0.727 0.000 . 63 8 8 VAL HG2 H 0.705 0.021 . 64 8 8 VAL C C 174.578 0.000 . 65 8 8 VAL CA C 58.211 0.000 . 66 8 8 VAL CB C 32.278 0.000 . 67 8 8 VAL CG1 C 18.669 0.000 . 68 8 8 VAL CG2 C 17.761 0.021 . 69 8 8 VAL N N 118.814 0.041 . 70 9 9 ALA H H 8.528 0.011 . 71 9 9 ALA HA H 5.010 0.018 . 72 9 9 ALA HB H 1.329 0.014 . 73 9 9 ALA C C 177.361 0.000 . 74 9 9 ALA CA C 49.400 0.066 . 75 9 9 ALA CB C 17.026 0.054 . 76 9 9 ALA N N 128.533 0.037 . 77 10 10 VAL H H 8.541 0.005 . 78 10 10 VAL HA H 4.445 0.013 . 79 10 10 VAL HB H 1.799 0.000 . 80 10 10 VAL HG1 H 0.838 0.000 . 81 10 10 VAL HG2 H 0.694 0.000 . 82 10 10 VAL C C 173.391 0.000 . 83 10 10 VAL CA C 58.118 0.000 . 84 10 10 VAL CB C 32.771 0.000 . 85 10 10 VAL CG1 C 20.306 0.000 . 86 10 10 VAL CG2 C 19.101 0.000 . 87 10 10 VAL N N 119.703 0.015 . 88 11 11 THR H H 8.054 0.012 . 89 11 11 THR HA H 4.752 0.001 . 90 11 11 THR HB H 4.759 0.020 . 91 11 11 THR HG2 H 1.164 0.000 . 92 11 11 THR C C 175.553 0.000 . 93 11 11 THR CA C 56.865 0.000 . 94 11 11 THR CB C 71.512 0.032 . 95 11 11 THR CG2 C 19.559 0.000 . 96 11 11 THR N N 111.401 0.050 . 97 12 12 ASP H H 8.921 0.012 . 98 12 12 ASP HA H 4.353 0.022 . 99 12 12 ASP HB2 H 2.783 0.000 . 100 12 12 ASP HB3 H 2.680 0.000 . 101 12 12 ASP C C 178.695 0.000 . 102 12 12 ASP CA C 56.318 0.000 . 103 12 12 ASP CB C 39.100 0.000 . 104 12 12 ASP N N 120.261 0.026 . 105 13 13 ASP H H 8.143 0.007 . 106 13 13 ASP HA H 4.557 0.004 . 107 13 13 ASP HB2 H 2.611 0.000 . 108 13 13 ASP C C 177.173 0.000 . 109 13 13 ASP CA C 54.377 0.000 . 110 13 13 ASP CB C 39.329 0.000 . 111 13 13 ASP N N 115.900 0.063 . 112 14 14 SER H H 8.047 0.006 . 113 14 14 SER HA H 4.679 0.002 . 114 14 14 SER HB2 H 4.287 0.000 . 115 14 14 SER HB3 H 3.581 0.003 . 116 14 14 SER C C 175.569 0.000 . 117 14 14 SER CA C 56.773 0.000 . 118 14 14 SER CB C 63.316 0.043 . 119 14 14 SER N N 116.784 0.063 . 120 15 15 PHE H H 8.075 0.002 . 121 15 15 PHE HA H 3.569 0.015 . 122 15 15 PHE HB2 H 3.386 0.000 . 123 15 15 PHE HB3 H 3.030 0.000 . 124 15 15 PHE HD1 H 6.931 0.007 . 125 15 15 PHE HD2 H 6.931 0.007 . 126 15 15 PHE HE1 H 6.713 0.000 . 127 15 15 PHE HE2 H 6.713 0.000 . 128 15 15 PHE C C 177.977 0.000 . 129 15 15 PHE CA C 61.831 0.019 . 130 15 15 PHE CB C 37.878 0.014 . 131 15 15 PHE N N 126.672 0.034 . 132 16 16 SER H H 9.263 0.013 . 133 16 16 SER HA H 3.998 0.000 . 134 16 16 SER HB2 H 3.893 0.000 . 135 16 16 SER C C 175.793 0.000 . 136 16 16 SER CA C 59.929 0.000 . 137 16 16 SER CB C 60.257 0.000 . 138 16 16 SER N N 114.030 0.065 . 139 17 17 THR H H 7.734 0.012 . 140 17 17 THR HA H 3.987 0.005 . 141 17 17 THR HB H 5.012 0.000 . 142 17 17 THR HG2 H 1.111 0.019 . 143 17 17 THR C C 175.697 0.000 . 144 17 17 THR CA C 63.182 0.000 . 145 17 17 THR CB C 67.155 0.008 . 146 17 17 THR CG2 C 19.520 0.026 . 147 17 17 THR N N 116.614 0.094 . 148 18 18 ASP H H 8.512 0.012 . 149 18 18 ASP HA H 4.198 0.000 . 150 18 18 ASP HB2 H 2.270 0.000 . 151 18 18 ASP C C 176.140 0.012 . 152 18 18 ASP CA C 54.709 0.000 . 153 18 18 ASP CB C 39.689 0.000 . 154 18 18 ASP N N 119.463 0.070 . 155 19 19 VAL H H 7.564 0.006 . 156 19 19 VAL HA H 3.780 0.000 . 157 19 19 VAL HB H 0.491 0.005 . 158 19 19 VAL HG1 H -0.539 0.015 . 159 19 19 VAL HG2 H 0.040 0.016 . 160 19 19 VAL C C 177.359 0.000 . 161 19 19 VAL CA C 61.585 0.000 . 162 19 19 VAL CB C 29.315 0.056 . 163 19 19 VAL CG1 C 18.484 0.066 . 164 19 19 VAL CG2 C 19.157 0.052 . 165 19 19 VAL N N 113.639 0.037 . 166 20 20 LEU H H 6.942 0.011 . 167 20 20 LEU HA H 3.644 0.020 . 168 20 20 LEU HB2 H 1.512 0.000 . 169 20 20 LEU HB3 H 2.186 0.000 . 170 20 20 LEU HG H 1.285 0.000 . 171 20 20 LEU HD1 H 1.121 0.000 . 172 20 20 LEU HD2 H 0.677 0.000 . 173 20 20 LEU C C 177.902 0.000 . 174 20 20 LEU CA C 55.857 0.061 . 175 20 20 LEU CB C 36.858 0.000 . 176 20 20 LEU CG C 24.377 0.000 . 177 20 20 LEU CD1 C 23.196 0.000 . 178 20 20 LEU CD2 C 20.325 0.000 . 179 20 20 LEU N N 115.562 0.041 . 180 21 21 GLY H H 7.036 0.013 . 181 21 21 GLY HA2 H 4.175 0.017 . 182 21 21 GLY HA3 H 3.604 0.010 . 183 21 21 GLY C C 174.100 0.000 . 184 21 21 GLY CA C 42.677 0.023 . 185 21 21 GLY N N 102.550 0.045 . 186 22 22 SER H H 6.439 0.003 . 187 22 22 SER HA H 4.292 0.002 . 188 22 22 SER HB2 H 3.723 0.000 . 189 22 22 SER HB3 H 3.779 0.000 . 190 22 22 SER C C 176.881 0.000 . 191 22 22 SER CA C 55.708 0.000 . 192 22 22 SER CB C 62.033 0.000 . 193 22 22 SER N N 112.096 0.024 . 194 23 23 SER H H 8.990 0.015 . 195 23 23 SER HA H 4.470 0.000 . 196 23 23 SER HB2 H 3.924 0.000 . 197 23 23 SER C C 174.408 0.000 . 198 23 23 SER CA C 57.997 0.000 . 199 23 23 SER CB C 61.478 0.000 . 200 23 23 SER N N 125.358 0.097 . 201 24 24 LYS H H 7.656 0.003 . 202 24 24 LYS HA H 4.747 0.012 . 203 24 24 LYS HB2 H 1.617 0.001 . 204 24 24 LYS HB3 H 1.455 0.001 . 205 24 24 LYS HG2 H 1.321 0.000 . 206 24 24 LYS HD2 H 1.477 0.000 . 207 24 24 LYS HD3 H 1.368 0.000 . 208 24 24 LYS HE2 H 2.698 0.000 . 209 24 24 LYS C C 174.515 0.000 . 210 24 24 LYS CA C 51.895 0.052 . 211 24 24 LYS CB C 31.479 0.073 . 212 24 24 LYS CG C 22.361 0.058 . 213 24 24 LYS CD C 27.617 0.046 . 214 24 24 LYS CE C 40.048 0.036 . 215 24 24 LYS N N 122.366 0.053 . 216 25 25 PRO HA H 4.777 0.017 . 217 25 25 PRO HB2 H 2.123 0.000 . 218 25 25 PRO HB3 H 1.836 0.000 . 219 25 25 PRO HG2 H 2.298 0.000 . 220 25 25 PRO HD2 H 3.880 0.000 . 221 25 25 PRO HD3 H 3.867 0.000 . 222 25 25 PRO C C 174.309 0.000 . 223 25 25 PRO CA C 61.787 0.018 . 224 25 25 PRO CB C 30.030 0.000 . 225 25 25 PRO CG C 26.252 0.000 . 226 25 25 PRO CD C 49.588 0.000 . 227 26 26 VAL H H 8.547 0.012 . 228 26 26 VAL HA H 5.020 0.012 . 229 26 26 VAL HB H 1.846 0.000 . 230 26 26 VAL HG1 H 1.013 0.000 . 231 26 26 VAL HG2 H 0.614 0.000 . 232 26 26 VAL C C 175.249 0.000 . 233 26 26 VAL CA C 57.666 0.021 . 234 26 26 VAL CB C 33.248 0.000 . 235 26 26 VAL CG1 C 20.579 0.000 . 236 26 26 VAL CG2 C 19.158 0.000 . 237 26 26 VAL N N 119.698 0.013 . 238 27 27 LEU H H 9.293 0.012 . 239 27 27 LEU HA H 4.870 0.019 . 240 27 27 LEU HB2 H 1.139 0.000 . 241 27 27 LEU HB3 H 2.025 0.000 . 242 27 27 LEU HG H 1.293 0.000 . 243 27 27 LEU HD1 H 1.146 0.000 . 244 27 27 LEU HD2 H 0.770 0.000 . 245 27 27 LEU C C 173.513 0.000 . 246 27 27 LEU CA C 51.175 0.082 . 247 27 27 LEU CB C 42.368 0.000 . 248 27 27 LEU CG C 25.312 0.000 . 249 27 27 LEU CD1 C 23.809 0.000 . 250 27 27 LEU CD2 C 21.729 0.000 . 251 27 27 LEU N N 130.487 0.035 . 252 28 28 VAL H H 9.428 0.013 . 253 28 28 VAL HA H 4.490 0.009 . 254 28 28 VAL HB H 2.263 0.000 . 255 28 28 VAL HG1 H 0.224 0.016 . 256 28 28 VAL HG2 H 0.854 0.000 . 257 28 28 VAL C C 174.498 0.000 . 258 28 28 VAL CA C 59.399 0.000 . 259 28 28 VAL CB C 30.875 0.000 . 260 28 28 VAL CG1 C 20.888 0.054 . 261 28 28 VAL CG2 C 22.413 0.000 . 262 28 28 VAL N N 127.347 0.051 . 263 29 29 ASP H H 9.258 0.011 . 264 29 29 ASP HA H 4.997 0.014 . 265 29 29 ASP HB2 H 2.891 0.000 . 266 29 29 ASP HB3 H 2.264 0.000 . 267 29 29 ASP C C 173.897 0.000 . 268 29 29 ASP CA C 50.465 0.006 . 269 29 29 ASP CB C 38.327 0.000 . 270 29 29 ASP N N 125.939 0.037 . 271 30 30 PHE H H 9.314 0.005 . 272 30 30 PHE HA H 5.123 0.010 . 273 30 30 PHE HB2 H 3.421 0.000 . 274 30 30 PHE HB3 H 2.632 0.000 . 275 30 30 PHE HD1 H 7.439 0.000 . 276 30 30 PHE HD2 H 7.439 0.000 . 277 30 30 PHE C C 173.472 0.000 . 278 30 30 PHE CA C 55.765 0.075 . 279 30 30 PHE CB C 36.513 0.000 . 280 30 30 PHE N N 128.523 0.038 . 281 31 31 TRP H H 8.620 0.003 . 282 31 31 TRP HA H 5.123 0.011 . 283 31 31 TRP HB2 H 3.339 0.000 . 284 31 31 TRP HB3 H 2.965 0.000 . 285 31 31 TRP C C 171.366 0.000 . 286 31 31 TRP CA C 52.489 0.011 . 287 31 31 TRP CB C 30.824 0.000 . 288 31 31 TRP N N 121.809 0.037 . 289 32 32 ALA H H 7.051 0.003 . 290 32 32 ALA HA H 3.812 0.000 . 291 32 32 ALA HB H 0.303 0.000 . 292 32 32 ALA C C 179.309 0.000 . 293 32 32 ALA CA C 49.093 0.000 . 294 32 32 ALA CB C 20.567 0.000 . 295 32 32 ALA N N 116.962 0.020 . 296 33 33 THR H H 9.387 0.011 . 297 33 33 THR HA H 3.956 0.000 . 298 33 33 THR HB H 4.196 0.012 . 299 33 33 THR HG2 H 1.292 0.000 . 300 33 33 THR C C 175.088 0.000 . 301 33 33 THR CA C 63.016 0.000 . 302 33 33 THR CB C 67.351 0.005 . 303 33 33 THR CG2 C 19.827 0.000 . 304 33 33 THR N N 115.938 0.058 . 305 34 34 TRP H H 6.532 0.009 . 306 34 34 TRP HA H 4.525 0.000 . 307 34 34 TRP HB2 H 3.655 0.000 . 308 34 34 TRP HB3 H 3.119 0.000 . 309 34 34 TRP C C 175.757 0.000 . 310 34 34 TRP CA C 52.154 0.000 . 311 34 34 TRP CB C 27.319 0.000 . 312 34 34 TRP N N 114.738 0.030 . 313 35 35 CYS H H 6.446 0.004 . 314 35 35 CYS HA H 4.566 0.000 . 315 35 35 CYS HB2 H 2.402 0.000 . 316 35 35 CYS HB3 H 1.470 0.000 . 317 35 35 CYS C C 175.388 0.006 . 318 35 35 CYS CA C 56.211 0.008 . 319 35 35 CYS CB C 24.800 0.032 . 320 35 35 CYS N N 121.940 0.043 . 321 36 36 GLY H H 9.487 0.011 . 322 36 36 GLY HA2 H 3.918 0.000 . 323 36 36 GLY HA3 H 4.221 0.000 . 324 36 36 GLY C C 175.635 0.000 . 325 36 36 GLY CA C 47.131 0.086 . 326 36 36 GLY N N 120.480 0.071 . 327 37 37 PRO HA H 4.357 0.017 . 328 37 37 PRO HB2 H 2.462 0.004 . 329 37 37 PRO HB3 H 1.731 0.000 . 330 37 37 PRO HG2 H 2.230 0.000 . 331 37 37 PRO HG3 H 2.009 0.000 . 332 37 37 PRO C C 178.478 0.000 . 333 37 37 PRO CA C 63.785 0.010 . 334 37 37 PRO CB C 30.534 0.000 . 335 37 37 PRO CG C 25.796 0.000 . 336 38 38 CYS H H 7.828 0.013 . 337 38 38 CYS HA H 4.052 0.011 . 338 38 38 CYS HB2 H 3.558 0.000 . 339 38 38 CYS HB3 H 3.303 0.000 . 340 38 38 CYS C C 177.268 0.000 . 341 38 38 CYS CA C 62.006 0.015 . 342 38 38 CYS CB C 25.494 0.000 . 343 38 38 CYS N N 114.015 0.051 . 344 39 39 LYS H H 8.033 0.003 . 345 39 39 LYS HA H 4.067 0.000 . 346 39 39 LYS HB2 H 1.937 0.000 . 347 39 39 LYS HG2 H 1.584 0.000 . 348 39 39 LYS HG3 H 1.458 0.000 . 349 39 39 LYS HD2 H 1.721 0.000 . 350 39 39 LYS HE2 H 3.007 0.000 . 351 39 39 LYS C C 178.548 0.000 . 352 39 39 LYS CA C 56.819 0.000 . 353 39 39 LYS CB C 29.873 0.000 . 354 39 39 LYS CG C 23.443 0.000 . 355 39 39 LYS CD C 27.158 0.000 . 356 39 39 LYS CE C 40.259 0.000 . 357 39 39 LYS N N 120.161 0.034 . 358 40 40 MET H H 7.319 0.018 . 359 40 40 MET HA H 4.272 0.000 . 360 40 40 MET HB2 H 2.156 0.000 . 361 40 40 MET HG2 H 2.635 0.000 . 362 40 40 MET HG3 H 2.516 0.000 . 363 40 40 MET C C 177.947 0.000 . 364 40 40 MET CA C 55.449 0.000 . 365 40 40 MET CB C 30.209 0.000 . 366 40 40 MET N N 116.231 0.012 . 367 41 41 VAL H H 7.195 0.011 . 368 41 41 VAL HA H 4.126 0.015 . 369 41 41 VAL HB H 2.041 0.000 . 370 41 41 VAL HG1 H 1.094 0.000 . 371 41 41 VAL HG2 H 0.954 0.000 . 372 41 41 VAL C C 176.416 0.000 . 373 41 41 VAL CA C 60.696 0.008 . 374 41 41 VAL CB C 31.087 0.000 . 375 41 41 VAL CG1 C 20.256 0.000 . 376 41 41 VAL CG2 C 18.902 0.000 . 377 41 41 VAL N N 114.610 0.071 . 378 42 42 ALA H H 7.324 0.011 . 379 42 42 ALA HA H 3.888 0.016 . 380 42 42 ALA HB H 1.265 0.000 . 381 42 42 ALA C C 176.593 0.000 . 382 42 42 ALA CA C 55.471 0.014 . 383 42 42 ALA CB C 13.223 0.054 . 384 42 42 ALA N N 124.055 0.050 . 385 43 43 PRO HA H 4.282 0.000 . 386 43 43 PRO HB2 H 2.260 0.000 . 387 43 43 PRO HB3 H 1.883 0.000 . 388 43 43 PRO HG2 H 1.989 0.000 . 389 43 43 PRO HD2 H 3.676 0.000 . 390 43 43 PRO C C 179.405 0.000 . 391 43 43 PRO CA C 63.775 0.000 . 392 43 43 PRO CB C 28.868 0.000 . 393 43 43 PRO CG C 26.063 0.000 . 394 43 43 PRO CD C 48.554 0.000 . 395 44 44 VAL H H 6.671 0.012 . 396 44 44 VAL HA H 3.644 0.018 . 397 44 44 VAL HB H 2.322 0.000 . 398 44 44 VAL HG1 H 0.795 0.000 . 399 44 44 VAL HG2 H 1.121 0.000 . 400 44 44 VAL C C 178.113 0.000 . 401 44 44 VAL CA C 63.608 0.070 . 402 44 44 VAL CB C 29.324 0.000 . 403 44 44 VAL CG1 C 20.206 0.024 . 404 44 44 VAL CG2 C 19.279 0.000 . 405 44 44 VAL N N 118.877 0.084 . 406 45 45 LEU H H 7.737 0.011 . 407 45 45 LEU HA H 3.796 0.000 . 408 45 45 LEU HB2 H 1.835 0.000 . 409 45 45 LEU HB3 H 1.181 0.000 . 410 45 45 LEU HG H 1.624 0.000 . 411 45 45 LEU HD1 H 0.652 0.000 . 412 45 45 LEU C C 178.714 0.000 . 413 45 45 LEU CA C 55.696 0.000 . 414 45 45 LEU CB C 39.033 0.000 . 415 45 45 LEU CG C 24.613 0.000 . 416 45 45 LEU CD1 C 20.319 0.000 . 417 45 45 LEU CD2 C 24.299 0.000 . 418 45 45 LEU N N 118.130 0.031 . 419 46 46 GLU H H 7.386 0.014 . 420 46 46 GLU HA H 3.848 0.012 . 421 46 46 GLU HB2 H 2.086 0.000 . 422 46 46 GLU HB3 H 2.004 0.000 . 423 46 46 GLU HG2 H 2.286 0.000 . 424 46 46 GLU C C 179.161 0.000 . 425 46 46 GLU CA C 56.927 0.028 . 426 46 46 GLU CB C 26.703 0.000 . 427 46 46 GLU CG C 32.972 0.000 . 428 46 46 GLU N N 116.727 0.030 . 429 47 47 GLU H H 7.508 0.008 . 430 47 47 GLU HA H 4.021 0.000 . 431 47 47 GLU HB2 H 2.167 0.000 . 432 47 47 GLU HB3 H 1.963 0.000 . 433 47 47 GLU HG2 H 2.512 0.000 . 434 47 47 GLU HG3 H 2.116 0.000 . 435 47 47 GLU C C 179.128 0.000 . 436 47 47 GLU CA C 57.901 0.000 . 437 47 47 GLU CB C 27.633 0.000 . 438 47 47 GLU CG C 34.640 0.000 . 439 47 47 GLU N N 119.129 0.039 . 440 48 48 ILE H H 8.182 0.011 . 441 48 48 ILE HA H 3.438 0.015 . 442 48 48 ILE HB H 1.703 0.000 . 443 48 48 ILE HG12 H 0.848 0.013 . 444 48 48 ILE HG2 H 0.540 0.010 . 445 48 48 ILE HD1 H 0.674 0.000 . 446 48 48 ILE C C 177.029 0.000 . 447 48 48 ILE CA C 63.763 0.025 . 448 48 48 ILE CB C 35.751 0.000 . 449 48 48 ILE CG1 C 27.596 0.026 . 450 48 48 ILE CG2 C 14.441 0.065 . 451 48 48 ILE CD1 C 12.144 0.000 . 452 48 48 ILE N N 118.735 0.033 . 453 49 49 ALA H H 8.359 0.013 . 454 49 49 ALA HA H 3.777 0.018 . 455 49 49 ALA HB H 1.280 0.000 . 456 49 49 ALA C C 179.762 0.000 . 457 49 49 ALA CA C 52.966 0.087 . 458 49 49 ALA CB C 16.566 0.000 . 459 49 49 ALA N N 121.062 0.047 . 460 50 50 ALA H H 7.554 0.001 . 461 50 50 ALA HA H 4.120 0.016 . 462 50 50 ALA HB H 1.476 0.000 . 463 50 50 ALA C C 180.119 0.000 . 464 50 50 ALA CA C 52.429 0.048 . 465 50 50 ALA CB C 16.534 0.000 . 466 50 50 ALA N N 118.225 0.041 . 467 51 51 GLU H H 8.225 0.006 . 468 51 51 GLU HA H 4.096 0.000 . 469 51 51 GLU HB2 H 1.976 0.000 . 470 51 51 GLU HB3 H 2.034 0.000 . 471 51 51 GLU HG2 H 2.439 0.000 . 472 51 51 GLU HG3 H 2.206 0.000 . 473 51 51 GLU C C 178.823 0.000 . 474 51 51 GLU CA C 56.513 0.000 . 475 51 51 GLU CB C 28.699 0.000 . 476 51 51 GLU CG C 34.384 0.000 . 477 51 51 GLU N N 117.613 0.067 . 478 52 52 LYS H H 8.423 0.011 . 479 52 52 LYS HA H 4.701 0.000 . 480 52 52 LYS HB2 H 1.949 0.000 . 481 52 52 LYS HB3 H 1.662 0.000 . 482 52 52 LYS HG2 H 1.207 0.000 . 483 52 52 LYS HD2 H 1.394 0.000 . 484 52 52 LYS HE2 H 2.762 0.000 . 485 52 52 LYS C C 177.677 0.000 . 486 52 52 LYS CA C 52.215 0.000 . 487 52 52 LYS CB C 29.670 0.000 . 488 52 52 LYS CG C 22.499 0.000 . 489 52 52 LYS CD C 26.134 0.000 . 490 52 52 LYS CE C 39.871 0.000 . 491 52 52 LYS N N 115.690 0.034 . 492 53 53 GLY H H 7.460 0.013 . 493 53 53 GLY HA2 H 3.976 0.018 . 494 53 53 GLY HA3 H 4.248 0.020 . 495 53 53 GLY C C 174.512 0.000 . 496 53 53 GLY CA C 45.674 0.058 . 497 53 53 GLY N N 108.418 0.044 . 498 54 54 ASP H H 8.642 0.005 . 499 54 54 ASP HA H 4.425 0.000 . 500 54 54 ASP HB2 H 2.637 0.000 . 501 54 54 ASP C C 176.834 0.000 . 502 54 54 ASP CA C 53.647 0.000 . 503 54 54 ASP CB C 38.058 0.000 . 504 54 54 ASP N N 118.457 0.038 . 505 55 55 GLN H H 8.021 0.002 . 506 55 55 GLN HA H 4.333 0.000 . 507 55 55 GLN HB2 H 2.092 0.000 . 508 55 55 GLN HB3 H 1.939 0.000 . 509 55 55 GLN HG2 H 2.294 0.000 . 510 55 55 GLN HE21 H 6.835 0.005 . 511 55 55 GLN HE22 H 7.605 0.006 . 512 55 55 GLN C C 174.849 0.000 . 513 55 55 GLN CA C 54.483 0.000 . 514 55 55 GLN CB C 29.721 0.018 . 515 55 55 GLN CG C 32.363 0.064 . 516 55 55 GLN CD C 180.072 0.000 . 517 55 55 GLN N N 111.569 0.000 . 518 55 55 GLN NE2 N 112.210 0.060 . 519 56 56 LEU H H 7.836 0.008 . 520 56 56 LEU HA H 4.684 0.000 . 521 56 56 LEU HB2 H 1.546 0.000 . 522 56 56 LEU HB3 H 1.211 0.000 . 523 56 56 LEU HG H 1.349 0.000 . 524 56 56 LEU HD1 H 0.652 0.000 . 525 56 56 LEU HD2 H 0.528 0.010 . 526 56 56 LEU C C 174.197 0.000 . 527 56 56 LEU CA C 52.456 0.000 . 528 56 56 LEU CB C 43.871 0.027 . 529 56 56 LEU CG C 27.673 0.000 . 530 56 56 LEU CD1 C 22.457 0.017 . 531 56 56 LEU CD2 C 24.609 0.063 . 532 56 56 LEU N N 118.184 0.042 . 533 57 57 THR H H 8.507 0.012 . 534 57 57 THR HA H 4.381 0.000 . 535 57 57 THR HB H 3.857 0.011 . 536 57 57 THR HG2 H 1.089 0.000 . 537 57 57 THR C C 172.586 0.000 . 538 57 57 THR CA C 59.735 0.000 . 539 57 57 THR CB C 68.638 0.025 . 540 57 57 THR CG2 C 20.249 0.000 . 541 57 57 THR N N 122.279 0.058 . 542 58 58 VAL H H 9.283 0.011 . 543 58 58 VAL HA H 4.744 0.000 . 544 58 58 VAL HB H 1.837 0.000 . 545 58 58 VAL HG1 H 0.705 0.008 . 546 58 58 VAL HG2 H 0.762 0.000 . 547 58 58 VAL C C 172.878 0.000 . 548 58 58 VAL CA C 59.858 0.000 . 549 58 58 VAL CB C 30.348 0.000 . 550 58 58 VAL CG1 C 18.759 0.043 . 551 58 58 VAL CG2 C 20.232 0.000 . 552 58 58 VAL N N 128.216 0.036 . 553 59 59 ALA H H 9.260 0.009 . 554 59 59 ALA HA H 5.538 0.019 . 555 59 59 ALA HB H 0.944 0.006 . 556 59 59 ALA C C 175.827 0.000 . 557 59 59 ALA CA C 46.639 0.050 . 558 59 59 ALA CB C 21.379 0.000 . 559 59 59 ALA N N 129.973 0.039 . 560 60 60 LYS H H 8.907 0.004 . 561 60 60 LYS HA H 5.194 0.017 . 562 60 60 LYS HB2 H 1.727 0.000 . 563 60 60 LYS HB3 H 1.622 0.000 . 564 60 60 LYS HG2 H 1.169 0.000 . 565 60 60 LYS HD2 H 1.334 0.000 . 566 60 60 LYS C C 174.933 0.000 . 567 60 60 LYS CA C 52.718 0.033 . 568 60 60 LYS CB C 33.239 0.000 . 569 60 60 LYS CG C 22.427 0.000 . 570 60 60 LYS CD C 26.915 0.000 . 571 60 60 LYS N N 118.834 0.036 . 572 61 61 ILE H H 9.089 0.012 . 573 61 61 ILE HA H 4.680 0.000 . 574 61 61 ILE HB H 1.139 0.000 . 575 61 61 ILE HG12 H 0.696 0.000 . 576 61 61 ILE HG2 H 0.271 0.012 . 577 61 61 ILE HD1 H 0.507 0.013 . 578 61 61 ILE C C 171.840 0.000 . 579 61 61 ILE CA C 57.410 0.000 . 580 61 61 ILE CB C 39.493 0.050 . 581 61 61 ILE CG1 C 26.629 0.000 . 582 61 61 ILE CG2 C 14.237 0.086 . 583 61 61 ILE CD1 C 12.324 0.042 . 584 61 61 ILE N N 121.404 0.046 . 585 62 62 ASP H H 8.025 0.012 . 586 62 62 ASP HA H 3.619 0.000 . 587 62 62 ASP HB2 H 2.360 0.000 . 588 62 62 ASP HB3 H 2.217 0.000 . 589 62 62 ASP C C 179.233 0.000 . 590 62 62 ASP CA C 49.802 0.000 . 591 62 62 ASP CB C 38.822 0.000 . 592 62 62 ASP N N 127.948 0.033 . 593 63 63 VAL H H 8.900 0.003 . 594 63 63 VAL HA H 3.929 0.000 . 595 63 63 VAL HB H 2.142 0.000 . 596 63 63 VAL HG1 H 1.168 0.000 . 597 63 63 VAL HG2 H 0.862 0.004 . 598 63 63 VAL C C 177.124 0.000 . 599 63 63 VAL CA C 62.416 0.000 . 600 63 63 VAL CB C 29.392 0.000 . 601 63 63 VAL CG1 C 21.444 0.000 . 602 63 63 VAL CG2 C 17.003 0.089 . 603 63 63 VAL N N 123.619 0.022 . 604 64 64 ASP H H 7.955 0.012 . 605 64 64 ASP HA H 4.477 0.000 . 606 64 64 ASP HB2 H 2.769 0.000 . 607 64 64 ASP HB3 H 2.632 0.000 . 608 64 64 ASP C C 177.674 0.000 . 609 64 64 ASP CA C 54.598 0.000 . 610 64 64 ASP CB C 38.464 0.000 . 611 64 64 ASP N N 120.533 0.051 . 612 65 65 ALA H H 6.750 0.006 . 613 65 65 ALA HA H 4.307 0.018 . 614 65 65 ALA HB H 1.309 0.016 . 615 65 65 ALA C C 176.801 0.000 . 616 65 65 ALA CA C 49.933 0.016 . 617 65 65 ALA CB C 18.568 0.064 . 618 65 65 ALA N N 119.568 0.056 . 619 66 66 ASN H H 7.254 0.002 . 620 66 66 ASN HA H 5.256 0.020 . 621 66 66 ASN HB2 H 2.761 0.000 . 622 66 66 ASN HB3 H 2.602 0.000 . 623 66 66 ASN C C 170.357 0.000 . 624 66 66 ASN CA C 49.957 0.099 . 625 66 66 ASN CB C 38.229 0.000 . 626 66 66 ASN N N 115.827 0.028 . 627 67 67 PRO HA H 4.461 0.000 . 628 67 67 PRO HB2 H 2.323 0.000 . 629 67 67 PRO HB3 H 1.900 0.000 . 630 67 67 PRO HG2 H 1.989 0.000 . 631 67 67 PRO HD2 H 3.406 0.000 . 632 67 67 PRO C C 180.066 0.000 . 633 67 67 PRO CA C 62.005 0.000 . 634 67 67 PRO CB C 30.394 0.000 . 635 67 67 PRO CG C 24.902 0.000 . 636 67 67 PRO CD C 48.019 0.000 . 637 68 68 ALA H H 9.251 0.011 . 638 68 68 ALA HA H 3.941 0.009 . 639 68 68 ALA HB H 1.274 0.012 . 640 68 68 ALA C C 180.024 0.000 . 641 68 68 ALA CA C 54.132 0.000 . 642 68 68 ALA CB C 15.882 0.079 . 643 68 68 ALA N N 125.499 0.062 . 644 69 69 THR H H 9.153 0.003 . 645 69 69 THR HA H 3.711 0.000 . 646 69 69 THR HB H 3.737 0.000 . 647 69 69 THR HG2 H 0.416 0.015 . 648 69 69 THR C C 176.664 0.000 . 649 69 69 THR CA C 65.227 0.000 . 650 69 69 THR CB C 66.276 0.000 . 651 69 69 THR CG2 C 18.651 0.108 . 652 69 69 THR N N 116.723 0.036 . 653 70 70 ALA H H 6.962 0.009 . 654 70 70 ALA HA H 3.748 0.015 . 655 70 70 ALA HB H 1.446 0.016 . 656 70 70 ALA C C 178.670 0.000 . 657 70 70 ALA CA C 53.300 0.016 . 658 70 70 ALA CB C 15.606 0.054 . 659 70 70 ALA N N 121.046 0.049 . 660 71 71 ARG H H 7.640 0.002 . 661 71 71 ARG HA H 4.031 0.008 . 662 71 71 ARG HB2 H 1.910 0.000 . 663 71 71 ARG HB3 H 1.968 0.000 . 664 71 71 ARG HG2 H 1.729 0.000 . 665 71 71 ARG HG3 H 1.448 0.000 . 666 71 71 ARG HD2 H 3.110 0.000 . 667 71 71 ARG C C 180.700 0.000 . 668 71 71 ARG CA C 57.100 0.000 . 669 71 71 ARG CB C 27.672 0.000 . 670 71 71 ARG CG C 24.963 0.000 . 671 71 71 ARG CD C 41.508 0.000 . 672 71 71 ARG N N 117.798 0.044 . 673 72 72 ASP H H 8.477 0.011 . 674 72 72 ASP HA H 4.126 0.000 . 675 72 72 ASP HB2 H 2.539 0.000 . 676 72 72 ASP HB3 H 1.995 0.000 . 677 72 72 ASP C C 177.438 0.000 . 678 72 72 ASP CA C 55.190 0.000 . 679 72 72 ASP CB C 37.830 0.000 . 680 72 72 ASP N N 122.198 0.039 . 681 73 73 PHE H H 7.273 0.006 . 682 73 73 PHE HA H 4.507 0.000 . 683 73 73 PHE HB2 H 3.216 0.000 . 684 73 73 PHE HB3 H 2.242 0.000 . 685 73 73 PHE HD1 H 7.147 0.000 . 686 73 73 PHE HD2 H 7.147 0.000 . 687 73 73 PHE HE1 H 6.851 0.000 . 688 73 73 PHE HE2 H 6.851 0.000 . 689 73 73 PHE C C 173.411 0.000 . 690 73 73 PHE CA C 56.530 0.000 . 691 73 73 PHE CB C 36.007 0.023 . 692 73 73 PHE N N 113.379 0.057 . 693 74 74 GLN H H 7.793 0.002 . 694 74 74 GLN HA H 3.776 0.008 . 695 74 74 GLN HB2 H 2.131 0.000 . 696 74 74 GLN HB3 H 2.019 0.000 . 697 74 74 GLN HG2 H 2.254 0.000 . 698 74 74 GLN HE21 H 7.423 0.006 . 699 74 74 GLN HE22 H 6.583 0.001 . 700 74 74 GLN C C 174.983 0.000 . 701 74 74 GLN CA C 54.633 0.002 . 702 74 74 GLN CB C 23.843 0.020 . 703 74 74 GLN CG C 32.092 0.049 . 704 74 74 GLN CD C 180.929 0.000 . 705 74 74 GLN N N 117.005 0.012 . 706 74 74 GLN NE2 N 112.460 0.072 . 707 75 75 VAL H H 8.481 0.006 . 708 75 75 VAL HA H 3.697 0.016 . 709 75 75 VAL HB H 1.608 0.000 . 710 75 75 VAL HG1 H 0.539 0.015 . 711 75 75 VAL HG2 H -0.176 0.016 . 712 75 75 VAL C C 175.667 0.000 . 713 75 75 VAL CA C 61.812 0.017 . 714 75 75 VAL CB C 27.973 0.000 . 715 75 75 VAL CG1 C 19.121 0.048 . 716 75 75 VAL CG2 C 18.451 0.077 . 717 75 75 VAL N N 120.504 0.015 . 718 76 76 VAL H H 8.039 0.012 . 719 76 76 VAL HA H 4.279 0.000 . 720 76 76 VAL HB H 2.152 0.000 . 721 76 76 VAL HG1 H 0.780 0.000 . 722 76 76 VAL C C 175.333 0.000 . 723 76 76 VAL CA C 59.825 0.000 . 724 76 76 VAL CB C 31.159 0.000 . 725 76 76 VAL CG1 C 19.022 0.000 . 726 76 76 VAL CG2 C 16.713 0.000 . 727 76 76 VAL N N 123.252 0.038 . 728 77 77 SER H H 7.873 0.009 . 729 77 77 SER HA H 4.677 0.011 . 730 77 77 SER HB2 H 3.648 0.000 . 731 77 77 SER C C 172.068 0.000 . 732 77 77 SER CA C 55.101 0.038 . 733 77 77 SER CB C 62.816 0.000 . 734 77 77 SER N N 117.353 0.087 . 735 78 78 ILE H H 8.444 0.001 . 736 78 78 ILE HA H 4.632 0.000 . 737 78 78 ILE HB H 1.835 0.000 . 738 78 78 ILE HG12 H 1.381 0.000 . 739 78 78 ILE HG13 H 0.716 0.000 . 740 78 78 ILE HG2 H 0.716 0.000 . 741 78 78 ILE HD1 H 0.433 0.009 . 742 78 78 ILE C C 173.410 0.000 . 743 78 78 ILE CA C 54.450 0.000 . 744 78 78 ILE CB C 37.594 0.049 . 745 78 78 ILE CG2 C 16.448 0.019 . 746 78 78 ILE CD1 C 11.630 0.056 . 747 78 78 ILE N N 121.729 0.020 . 748 79 79 PRO HA H 5.044 0.008 . 749 79 79 PRO HB2 H 1.987 0.000 . 750 79 79 PRO HB3 H 2.690 0.000 . 751 79 79 PRO HG2 H 1.719 0.000 . 752 79 79 PRO HD2 H 3.972 0.000 . 753 79 79 PRO C C 177.054 0.000 . 754 79 79 PRO CA C 61.461 0.004 . 755 79 79 PRO CB C 32.906 0.000 . 756 79 79 PRO CG C 26.719 0.000 . 757 79 79 PRO CD C 52.236 0.000 . 758 80 80 THR H H 7.960 0.015 . 759 80 80 THR HA H 4.970 0.015 . 760 80 80 THR HB H 3.846 0.008 . 761 80 80 THR HG2 H 1.055 0.015 . 762 80 80 THR C C 172.072 0.000 . 763 80 80 THR CA C 61.787 0.009 . 764 80 80 THR CB C 71.243 0.020 . 765 80 80 THR CG2 C 19.254 0.073 . 766 80 80 THR N N 119.035 0.067 . 767 81 81 MET H H 9.748 0.009 . 768 81 81 MET HA H 6.152 0.014 . 769 81 81 MET HB2 H 1.981 0.000 . 770 81 81 MET HB3 H 1.792 0.000 . 771 81 81 MET HG2 H 2.525 0.000 . 772 81 81 MET C C 174.757 0.000 . 773 81 81 MET CA C 51.590 0.004 . 774 81 81 MET CB C 34.423 0.000 . 775 81 81 MET CG C 30.481 0.000 . 776 81 81 MET N N 126.085 0.033 . 777 82 82 ILE H H 9.167 0.008 . 778 82 82 ILE HA H 4.917 0.014 . 779 82 82 ILE HB H 1.689 0.000 . 780 82 82 ILE HG12 H 0.791 0.000 . 781 82 82 ILE HG2 H 0.130 0.012 . 782 82 82 ILE HD1 H 0.657 0.006 . 783 82 82 ILE C C 174.735 0.000 . 784 82 82 ILE CA C 58.056 0.010 . 785 82 82 ILE CB C 40.015 0.068 . 786 82 82 ILE CG1 C 26.072 0.000 . 787 82 82 ILE CG2 C 15.638 0.043 . 788 82 82 ILE CD1 C 11.665 0.018 . 789 82 82 ILE N N 121.312 0.034 . 790 83 83 LEU H H 8.688 0.012 . 791 83 83 LEU HA H 5.117 0.013 . 792 83 83 LEU HB2 H 0.937 0.000 . 793 83 83 LEU HB3 H 1.802 0.000 . 794 83 83 LEU HG H 1.271 0.000 . 795 83 83 LEU HD1 H 0.744 0.000 . 796 83 83 LEU C C 174.173 0.000 . 797 83 83 LEU CA C 51.207 0.057 . 798 83 83 LEU CB C 42.502 0.000 . 799 83 83 LEU CG C 25.134 0.000 . 800 83 83 LEU CD1 C 24.615 0.000 . 801 83 83 LEU CD2 C 21.419 0.000 . 802 83 83 LEU N N 129.200 0.041 . 803 84 84 PHE H H 9.880 0.011 . 804 84 84 PHE HA H 5.066 0.015 . 805 84 84 PHE HB2 H 2.771 0.000 . 806 84 84 PHE HB3 H 2.694 0.000 . 807 84 84 PHE HD1 H 6.808 0.008 . 808 84 84 PHE HD2 H 6.808 0.008 . 809 84 84 PHE HE1 H 6.962 0.000 . 810 84 84 PHE HE2 H 6.962 0.000 . 811 84 84 PHE C C 175.256 0.000 . 812 84 84 PHE CA C 55.197 0.001 . 813 84 84 PHE CB C 39.586 0.012 . 814 84 84 PHE N N 128.623 0.046 . 815 85 85 LYS H H 8.676 0.002 . 816 85 85 LYS HA H 4.550 0.000 . 817 85 85 LYS HB2 H 1.492 0.000 . 818 85 85 LYS HB3 H 1.746 0.000 . 819 85 85 LYS HG2 H 1.339 0.000 . 820 85 85 LYS HD2 H 1.306 0.000 . 821 85 85 LYS HE2 H 2.790 0.000 . 822 85 85 LYS C C 175.976 0.000 . 823 85 85 LYS CA C 54.270 0.000 . 824 85 85 LYS CB C 34.402 0.000 . 825 85 85 LYS CG C 23.526 0.000 . 826 85 85 LYS CD C 27.768 0.000 . 827 85 85 LYS CE C 40.050 0.000 . 828 85 85 LYS N N 118.946 0.018 . 829 86 86 ASP H H 9.355 0.012 . 830 86 86 ASP HA H 4.407 0.000 . 831 86 86 ASP HB2 H 2.924 0.000 . 832 86 86 ASP HB3 H 2.649 0.000 . 833 86 86 ASP C C 176.329 0.000 . 834 86 86 ASP CA C 53.902 0.000 . 835 86 86 ASP CB C 37.537 0.000 . 836 86 86 ASP N N 126.071 0.033 . 837 87 87 GLY H H 9.048 0.011 . 838 87 87 GLY HA2 H 4.269 0.011 . 839 87 87 GLY HA3 H 3.747 0.012 . 840 87 87 GLY C C 173.312 0.000 . 841 87 87 GLY CA C 44.185 0.030 . 842 87 87 GLY N N 103.743 0.047 . 843 88 88 ALA H H 7.897 0.002 . 844 88 88 ALA HA H 5.183 0.019 . 845 88 88 ALA HB H 1.394 0.000 . 846 88 88 ALA C C 174.027 0.000 . 847 88 88 ALA CA C 47.208 0.077 . 848 88 88 ALA CB C 18.665 0.000 . 849 88 88 ALA N N 122.397 0.052 . 850 89 89 PRO HA H 3.865 0.013 . 851 89 89 PRO HB2 H 1.616 0.000 . 852 89 89 PRO HB3 H 1.279 0.000 . 853 89 89 PRO HG2 H 2.340 0.000 . 854 89 89 PRO HG3 H 1.988 0.000 . 855 89 89 PRO C C 177.551 0.000 . 856 89 89 PRO CA C 59.943 0.048 . 857 89 89 PRO CB C 29.215 0.000 . 858 89 89 PRO CG C 25.471 0.000 . 859 89 89 PRO CD C 48.318 0.000 . 860 90 90 VAL H H 9.172 0.013 . 861 90 90 VAL HA H 4.368 0.000 . 862 90 90 VAL HB H 2.146 0.000 . 863 90 90 VAL HG1 H 0.934 0.023 . 864 90 90 VAL HG2 H 0.784 0.009 . 865 90 90 VAL C C 175.956 0.000 . 866 90 90 VAL CA C 60.020 0.009 . 867 90 90 VAL CB C 31.519 0.014 . 868 90 90 VAL CG1 C 20.003 0.058 . 869 90 90 VAL CG2 C 18.179 0.117 . 870 90 90 VAL N N 119.438 0.031 . 871 91 91 LYS H H 7.126 0.012 . 872 91 91 LYS HA H 4.511 0.000 . 873 91 91 LYS HB2 H 1.749 0.000 . 874 91 91 LYS HB3 H 1.521 0.000 . 875 91 91 LYS HG2 H 1.730 0.000 . 876 91 91 LYS HD2 H 1.295 0.000 . 877 91 91 LYS HE2 H 3.004 0.000 . 878 91 91 LYS C C 173.134 0.000 . 879 91 91 LYS CA C 53.834 0.057 . 880 91 91 LYS CB C 33.924 0.014 . 881 91 91 LYS CG C 22.840 0.000 . 882 91 91 LYS CD C 26.775 0.000 . 883 91 91 LYS CE C 39.861 0.000 . 884 91 91 LYS N N 118.449 0.066 . 885 92 92 ARG H H 8.763 0.013 . 886 92 92 ARG HA H 4.947 0.013 . 887 92 92 ARG HB2 H 1.631 0.000 . 888 92 92 ARG HB3 H 1.601 0.000 . 889 92 92 ARG HG2 H 1.373 0.000 . 890 92 92 ARG HG3 H 1.300 0.000 . 891 92 92 ARG HD2 H 3.149 0.000 . 892 92 92 ARG C C 174.345 0.000 . 893 92 92 ARG CA C 53.163 0.025 . 894 92 92 ARG CB C 30.980 0.001 . 895 92 92 ARG CG C 26.045 0.000 . 896 92 92 ARG CD C 41.318 0.000 . 897 92 92 ARG N N 125.660 0.050 . 898 93 93 ILE H H 9.510 0.015 . 899 93 93 ILE HA H 4.299 0.000 . 900 93 93 ILE HB H 1.762 0.000 . 901 93 93 ILE HG12 H 1.296 0.000 . 902 93 93 ILE HG13 H 0.983 0.000 . 903 93 93 ILE HG2 H 0.788 0.000 . 904 93 93 ILE HD1 H 0.644 0.010 . 905 93 93 ILE C C 174.337 0.000 . 906 93 93 ILE CA C 58.791 0.008 . 907 93 93 ILE CB C 38.861 0.037 . 908 93 93 ILE CG1 C 25.351 0.000 . 909 93 93 ILE CG2 C 16.148 0.000 . 910 93 93 ILE CD1 C 12.439 0.018 . 911 93 93 ILE N N 127.564 0.040 . 912 94 94 VAL H H 8.929 0.016 . 913 94 94 VAL HA H 4.472 0.000 . 914 94 94 VAL HB H 1.963 0.000 . 915 94 94 VAL HG1 H 0.908 0.000 . 916 94 94 VAL C C 175.999 0.000 . 917 94 94 VAL CA C 60.268 0.008 . 918 94 94 VAL CB C 31.433 0.016 . 919 94 94 VAL CG1 C 19.226 0.000 . 920 94 94 VAL CG2 C 18.673 0.000 . 921 94 94 VAL N N 128.170 0.067 . 922 95 95 GLY H H 7.965 0.009 . 923 95 95 GLY HA2 H 4.364 0.012 . 924 95 95 GLY HA3 H 3.543 0.012 . 925 95 95 GLY C C 171.892 0.000 . 926 95 95 GLY CA C 41.586 0.090 . 927 95 95 GLY N N 114.064 0.052 . 928 96 96 ALA H H 8.363 0.013 . 929 96 96 ALA HA H 3.955 0.000 . 930 96 96 ALA HB H 1.240 0.011 . 931 96 96 ALA C C 176.791 0.000 . 932 96 96 ALA CA C 50.540 0.034 . 933 96 96 ALA CB C 17.024 0.049 . 934 96 96 ALA N N 119.997 0.047 . 935 97 97 LYS H H 6.898 0.004 . 936 97 97 LYS HA H 4.506 0.000 . 937 97 97 LYS HB2 H 1.792 0.000 . 938 97 97 LYS HB3 H 1.433 0.000 . 939 97 97 LYS HG2 H 1.199 0.000 . 940 97 97 LYS HD2 H 1.310 0.000 . 941 97 97 LYS C C 175.600 0.000 . 942 97 97 LYS CA C 52.185 0.018 . 943 97 97 LYS CB C 34.548 0.016 . 944 97 97 LYS CG C 22.357 0.000 . 945 97 97 LYS CD C 26.427 0.000 . 946 97 97 LYS CE C 40.202 0.000 . 947 97 97 LYS N N 120.007 0.019 . 948 98 98 GLY H H 8.205 0.013 . 949 98 98 GLY HA2 H 4.117 0.019 . 950 98 98 GLY HA3 H 3.800 0.015 . 951 98 98 GLY C C 173.109 0.000 . 952 98 98 GLY CA C 41.933 0.075 . 953 98 98 GLY N N 105.968 0.070 . 954 99 99 LYS H H 8.634 0.011 . 955 99 99 LYS HA H 3.482 0.013 . 956 99 99 LYS HB2 H 1.764 0.000 . 957 99 99 LYS HB3 H 1.848 0.000 . 958 99 99 LYS HG2 H 1.289 0.000 . 959 99 99 LYS HG3 H 1.105 0.000 . 960 99 99 LYS HD2 H 1.619 0.000 . 961 99 99 LYS C C 177.441 0.000 . 962 99 99 LYS CA C 59.257 0.061 . 963 99 99 LYS CB C 31.045 0.000 . 964 99 99 LYS CG C 23.073 0.000 . 965 99 99 LYS CD C 27.790 0.000 . 966 99 99 LYS CE C 39.876 0.000 . 967 99 99 LYS N N 119.173 0.044 . 968 100 100 ALA H H 8.433 0.012 . 969 100 100 ALA HA H 3.947 0.007 . 970 100 100 ALA HB H 1.348 0.017 . 971 100 100 ALA C C 180.856 0.000 . 972 100 100 ALA CA C 53.373 0.012 . 973 100 100 ALA CB C 15.519 0.056 . 974 100 100 ALA N N 118.822 0.043 . 975 101 101 ALA H H 7.975 0.014 . 976 101 101 ALA HA H 3.997 0.014 . 977 101 101 ALA HB H 1.398 0.016 . 978 101 101 ALA C C 180.261 0.000 . 979 101 101 ALA CA C 52.786 0.057 . 980 101 101 ALA CB C 16.663 0.076 . 981 101 101 ALA N N 120.858 0.070 . 982 102 102 LEU H H 8.412 0.005 . 983 102 102 LEU HA H 3.830 0.000 . 984 102 102 LEU HB2 H 1.546 0.000 . 985 102 102 LEU HB3 H 1.402 0.000 . 986 102 102 LEU HD1 H 0.699 0.011 . 987 102 102 LEU C C 178.851 0.000 . 988 102 102 LEU CA C 56.370 0.018 . 989 102 102 LEU CB C 39.968 0.001 . 990 102 102 LEU CG C 25.442 0.000 . 991 102 102 LEU CD1 C 22.772 0.087 . 992 102 102 LEU N N 120.182 0.057 . 993 103 103 LEU H H 8.514 0.010 . 994 103 103 LEU HA H 3.820 0.000 . 995 103 103 LEU HB2 H 1.371 0.000 . 996 103 103 LEU HB3 H 1.841 0.000 . 997 103 103 LEU HG H 1.675 0.000 . 998 103 103 LEU HD1 H 0.800 0.000 . 999 103 103 LEU HD2 H 0.712 0.021 . 1000 103 103 LEU C C 180.336 0.000 . 1001 103 103 LEU CA C 56.268 0.002 . 1002 103 103 LEU CB C 38.987 0.019 . 1003 103 103 LEU CG C 24.669 0.000 . 1004 103 103 LEU CD1 C 23.955 0.000 . 1005 103 103 LEU CD2 C 20.564 0.063 . 1006 103 103 LEU N N 117.321 0.038 . 1007 104 104 ARG H H 7.850 0.012 . 1008 104 104 ARG HA H 4.042 0.000 . 1009 104 104 ARG HB3 H 1.925 0.000 . 1010 104 104 ARG HG2 H 1.692 0.000 . 1011 104 104 ARG HG3 H 1.566 0.000 . 1012 104 104 ARG HD2 H 3.179 0.000 . 1013 104 104 ARG C C 179.295 0.000 . 1014 104 104 ARG CA C 57.581 0.053 . 1015 104 104 ARG CB C 27.699 0.026 . 1016 104 104 ARG CG C 25.262 0.000 . 1017 104 104 ARG CD C 41.454 0.000 . 1018 104 104 ARG N N 120.104 0.042 . 1019 105 105 GLU H H 7.779 0.013 . 1020 105 105 GLU HA H 4.094 0.000 . 1021 105 105 GLU HB2 H 2.074 0.000 . 1022 105 105 GLU HB3 H 1.990 0.000 . 1023 105 105 GLU HG2 H 2.342 0.000 . 1024 105 105 GLU HG3 H 2.221 0.000 . 1025 105 105 GLU C C 178.532 0.000 . 1026 105 105 GLU CA C 56.901 0.031 . 1027 105 105 GLU CB C 27.578 0.056 . 1028 105 105 GLU CG C 33.956 0.000 . 1029 105 105 GLU N N 118.871 0.059 . 1030 106 106 LEU H H 7.846 0.012 . 1031 106 106 LEU HA H 4.008 0.000 . 1032 106 106 LEU HB2 H 1.730 0.000 . 1033 106 106 LEU HB3 H 1.387 0.000 . 1034 106 106 LEU HG H 1.853 0.000 . 1035 106 106 LEU HD1 H 0.676 0.000 . 1036 106 106 LEU C C 178.450 0.000 . 1037 106 106 LEU CA C 54.337 0.009 . 1038 106 106 LEU CB C 40.330 0.017 . 1039 106 106 LEU CG C 24.123 0.000 . 1040 106 106 LEU CD1 C 23.431 0.000 . 1041 106 106 LEU CD2 C 21.435 0.000 . 1042 106 106 LEU N N 115.404 0.033 . 1043 107 107 SER H H 7.700 0.011 . 1044 107 107 SER HA H 4.008 0.011 . 1045 107 107 SER HB2 H 3.975 0.000 . 1046 107 107 SER C C 175.555 0.000 . 1047 107 107 SER CA C 60.169 0.045 . 1048 107 107 SER CB C 61.319 0.020 . 1049 107 107 SER N N 113.201 0.041 . 1050 108 108 ASP H H 7.955 0.011 . 1051 108 108 ASP HA H 4.541 0.000 . 1052 108 108 ASP HB2 H 2.706 0.000 . 1053 108 108 ASP HB3 H 2.647 0.000 . 1054 108 108 ASP C C 176.208 0.000 . 1055 108 108 ASP CA C 53.163 0.018 . 1056 108 108 ASP CB C 38.492 0.007 . 1057 108 108 ASP N N 118.765 0.057 . 1058 109 109 ALA H H 7.647 0.002 . 1059 109 109 ALA HA H 4.464 0.000 . 1060 109 109 ALA HB H 1.242 0.000 . 1061 109 109 ALA C C 176.049 0.000 . 1062 109 109 ALA CA C 50.010 0.016 . 1063 109 109 ALA CB C 19.160 0.064 . 1064 109 109 ALA N N 120.807 0.048 . 1065 110 110 LEU H H 7.177 0.004 . 1066 110 110 LEU HA H 4.146 0.005 . 1067 110 110 LEU HB2 H 1.551 0.000 . 1068 110 110 LEU HG H 0.765 0.000 . 1069 110 110 LEU HD1 H 0.785 0.006 . 1070 110 110 LEU C C 181.858 0.000 . 1071 110 110 LEU CA C 54.392 0.015 . 1072 110 110 LEU CB C 41.361 0.036 . 1073 110 110 LEU CG C 24.528 0.000 . 1074 110 110 LEU CD1 C 21.952 0.009 . 1075 110 110 LEU CD2 C 23.896 0.000 . 1076 110 110 LEU N N 123.687 0.035 . stop_ save_