data_36180 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Thioredoxin-Like Effector Protein (TRX3) from Edwardsiella tarda ; _BMRB_accession_number 36180 _BMRB_flat_file_name bmr36180.str _Entry_type original _Submission_date 2018-04-16 _Accession_date 2018-05-27 _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 Sayed A. M. . 2 Mok Y. K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 327 "13C chemical shifts" 188 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-20 original BMRB . stop_ _Original_release_date 2018-05-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of Thioredoxin-Like Effector Protein (TRX3) from Edwardsiella tarda ; _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 Sayed A. M. . 2 Mok Y. K. . 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 (H-type,TRX-H)' _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 'Thioredoxin (H-type,TRX-H)' _Molecular_mass 13694.305 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; MHHHHHHSSGLVPRGSQAAS VEPYSDAAFTQAQASGAPVL VDVYADWCPVCKRQERELTP LFAQPAQRDLRVFKVNFDTQ KAALQQFRVSQQSTLILYRN GQEVRRSIGETSPSALSDFL TR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 . HIS 3 . HIS 4 . HIS 5 . HIS 6 . HIS 7 . HIS 8 . SER 9 . SER 10 . GLY 11 . LEU 12 . VAL 13 . PRO 14 . ARG 15 . GLY 16 . SER 17 1 GLN 18 2 ALA 19 3 ALA 20 4 SER 21 5 VAL 22 6 GLU 23 7 PRO 24 8 TYR 25 9 SER 26 10 ASP 27 11 ALA 28 12 ALA 29 13 PHE 30 14 THR 31 15 GLN 32 16 ALA 33 17 GLN 34 18 ALA 35 19 SER 36 20 GLY 37 21 ALA 38 22 PRO 39 23 VAL 40 24 LEU 41 25 VAL 42 26 ASP 43 27 VAL 44 28 TYR 45 29 ALA 46 30 ASP 47 31 TRP 48 32 CYS 49 33 PRO 50 34 VAL 51 35 CYS 52 36 LYS 53 37 ARG 54 38 GLN 55 39 GLU 56 40 ARG 57 41 GLU 58 42 LEU 59 43 THR 60 44 PRO 61 45 LEU 62 46 PHE 63 47 ALA 64 48 GLN 65 49 PRO 66 50 ALA 67 51 GLN 68 52 ARG 69 53 ASP 70 54 LEU 71 55 ARG 72 56 VAL 73 57 PHE 74 58 LYS 75 59 VAL 76 60 ASN 77 61 PHE 78 62 ASP 79 63 THR 80 64 GLN 81 65 LYS 82 66 ALA 83 67 ALA 84 68 LEU 85 69 GLN 86 70 GLN 87 71 PHE 88 72 ARG 89 73 VAL 90 74 SER 91 75 GLN 92 76 GLN 93 77 SER 94 78 THR 95 79 LEU 96 80 ILE 97 81 LEU 98 82 TYR 99 83 ARG 100 84 ASN 101 85 GLY 102 86 GLN 103 87 GLU 104 88 VAL 105 89 ARG 106 90 ARG 107 91 SER 108 92 ILE 109 93 GLY 110 94 GLU 111 95 THR 112 96 SER 113 97 PRO 114 98 SER 115 99 ALA 116 100 LEU 117 101 SER 118 102 ASP 119 103 PHE 120 104 LEU 121 105 THR 122 106 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 'Edwardsiella tarda' 498217 Bacteria . Edwardsiella 'Edwardsiella tarda' EIB202 ETAE_2186 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM [U-13C; U-15N] TRX3, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-13C; U-15N]' phosphate 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CC(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CC(CO)NH' _Sample_label $sample_1 save_ save_3D_HCC(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCC(CO)NH' _Sample_label $sample_1 save_ save_3D_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6.5 . 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 . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D CC(CO)NH' '3D HCC(CO)NH' '3D NOESY' 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 17 GLN HA H 4.311 . . 2 1 17 GLN HB2 H 1.759 . . 3 1 17 GLN HB3 H 1.759 . . 4 1 17 GLN CA C 55.730 . . 5 1 17 GLN CB C 29.950 . . 6 2 18 ALA H H 7.926 . . 7 2 18 ALA HA H 4.440 . . 8 2 18 ALA HB H 1.300 . . 9 2 18 ALA CA C 51.600 . . 10 2 18 ALA CB C 21.660 . . 11 2 18 ALA N N 123.500 . . 12 3 19 ALA H H 7.874 . . 13 3 19 ALA HA H 4.298 . . 14 3 19 ALA HB H 1.162 . . 15 3 19 ALA CA C 52.940 . . 16 3 19 ALA CB C 19.530 . . 17 3 19 ALA N N 121.800 . . 18 4 20 SER H H 7.846 . . 19 4 20 SER HA H 4.384 . . 20 4 20 SER HB2 H 3.732 . . 21 4 20 SER HB3 H 3.732 . . 22 4 20 SER CA C 57.380 . . 23 4 20 SER CB C 64.290 . . 24 4 20 SER N N 115.900 . . 25 5 21 VAL H H 8.116 . . 26 5 21 VAL HA H 4.315 . . 27 5 21 VAL HB H 1.780 . . 28 5 21 VAL CA C 61.600 . . 29 5 21 VAL CB C 33.330 . . 30 5 21 VAL N N 125.200 . . 31 6 22 GLU H H 8.471 . . 32 6 22 GLU HA H 4.356 . . 33 6 22 GLU CA C 53.230 . . 34 6 22 GLU N N 126.800 . . 35 8 24 TYR H H 8.909 . . 36 8 24 TYR HA H 3.935 . . 37 8 24 TYR CA C 56.130 . . 38 8 24 TYR CB C 40.060 . . 39 8 24 TYR N N 122.500 . . 40 9 25 SER HA H 4.036 . . 41 9 25 SER HB2 H 3.867 . . 42 9 25 SER HB3 H 3.867 . . 43 9 25 SER CA C 57.400 . . 44 9 25 SER CB C 65.750 . . 45 9 25 SER N N 118.500 . . 46 10 26 ASP H H 8.711 . . 47 10 26 ASP HA H 4.249 . . 48 10 26 ASP HB2 H 2.578 . . 49 10 26 ASP HB3 H 2.578 . . 50 10 26 ASP CA C 56.440 . . 51 10 26 ASP CB C 40.890 . . 52 10 26 ASP N N 123.000 . . 53 11 27 ALA H H 8.725 . . 54 11 27 ALA HA H 3.981 . . 55 11 27 ALA HB H 1.329 . . 56 11 27 ALA CA C 55.380 . . 57 11 27 ALA CB C 18.390 . . 58 11 27 ALA N N 121.300 . . 59 12 28 ALA H H 7.164 . . 60 12 28 ALA HA H 4.109 . . 61 12 28 ALA CA C 54.740 . . 62 12 28 ALA CB C 19.820 . . 63 12 28 ALA N N 119.200 . . 64 14 30 THR H H 8.319 . . 65 14 30 THR HA H 4.122 . . 66 14 30 THR HB H 3.503 . . 67 14 30 THR CA C 66.840 . . 68 14 30 THR CB C 68.500 . . 69 14 30 THR N N 114.936 . . 70 15 31 GLN H H 7.553 . . 71 15 31 GLN HA H 3.975 . . 72 15 31 GLN HB2 H 2.057 . . 73 15 31 GLN HB3 H 2.057 . . 74 15 31 GLN CA C 59.020 . . 75 15 31 GLN CB C 28.460 . . 76 15 31 GLN N N 121.025 . . 77 16 32 ALA H H 8.103 . . 78 16 32 ALA HA H 3.953 . . 79 16 32 ALA HB H 1.541 . . 80 16 32 ALA CA C 55.280 . . 81 16 32 ALA CB C 19.160 . . 82 16 32 ALA N N 122.700 . . 83 17 33 GLN H H 8.350 . . 84 17 33 GLN HA H 4.093 . . 85 17 33 GLN HB2 H 1.226 . . 86 17 33 GLN HB3 H 1.226 . . 87 17 33 GLN CA C 58.440 . . 88 17 33 GLN CB C 29.550 . . 89 17 33 GLN N N 118.100 . . 90 18 34 ALA H H 7.515 . . 91 18 34 ALA HA H 4.157 . . 92 18 34 ALA HB H 1.397 . . 93 18 34 ALA CA C 53.520 . . 94 18 34 ALA CB C 18.610 . . 95 18 34 ALA N N 120.200 . . 96 19 35 SER H H 7.569 . . 97 19 35 SER HA H 4.283 . . 98 19 35 SER HB2 H 4.059 . . 99 19 35 SER HB3 H 4.059 . . 100 19 35 SER CA C 60.180 . . 101 19 35 SER CB C 64.820 . . 102 19 35 SER N N 112.500 . . 103 20 36 GLY H H 7.793 . . 104 20 36 GLY HA2 H 3.672 . . 105 20 36 GLY HA3 H 3.672 . . 106 20 36 GLY CA C 45.890 . . 107 20 36 GLY N N 111.416 . . 108 21 37 ALA H H 7.545 . . 109 21 37 ALA HA H 4.487 . . 110 21 37 ALA CA C 50.860 . . 111 21 37 ALA CB C 18.410 . . 112 21 37 ALA N N 125.160 . . 113 23 39 VAL H H 8.667 . . 114 23 39 VAL HA H 5.195 . . 115 23 39 VAL HB H 1.922 . . 116 23 39 VAL CA C 60.130 . . 117 23 39 VAL CB C 36.990 . . 118 23 39 VAL N N 122.300 . . 119 24 40 LEU H H 9.296 . . 120 24 40 LEU HA H 5.714 . . 121 24 40 LEU HB2 H 2.002 . . 122 24 40 LEU HB3 H 2.002 . . 123 24 40 LEU CA C 52.430 . . 124 24 40 LEU CB C 46.490 . . 125 24 40 LEU N N 127.930 . . 126 25 41 VAL H H 9.829 . . 127 25 41 VAL HA H 4.628 . . 128 25 41 VAL HB H 1.828 . . 129 25 41 VAL CA C 62.250 . . 130 25 41 VAL CB C 33.210 . . 131 25 41 VAL N N 128.200 . . 132 26 42 ASP H H 8.815 . . 133 26 42 ASP HA H 5.143 . . 134 26 42 ASP HB2 H 2.106 . . 135 26 42 ASP HB3 H 2.106 . . 136 26 42 ASP CA C 50.840 . . 137 26 42 ASP CB C 40.090 . . 138 26 42 ASP N N 126.200 . . 139 27 43 VAL H H 8.927 . . 140 27 43 VAL HA H 4.875 . . 141 27 43 VAL HB H 2.260 . . 142 27 43 VAL CA C 61.970 . . 143 27 43 VAL CB C 30.920 . . 144 27 43 VAL N N 128.853 . . 145 28 44 TYR H H 9.039 . . 146 28 44 TYR HA H 5.394 . . 147 28 44 TYR HB2 H 2.617 . . 148 28 44 TYR HB3 H 2.617 . . 149 28 44 TYR CA C 55.530 . . 150 28 44 TYR CB C 43.590 . . 151 28 44 TYR N N 129.100 . . 152 29 45 ALA H H 7.077 . . 153 29 45 ALA HA H 4.412 . . 154 29 45 ALA CA C 50.360 . . 155 29 45 ALA CB C 21.900 . . 156 29 45 ALA N N 121.800 . . 157 30 46 ASP H H 9.346 . . 158 30 46 ASP HA H 4.386 . . 159 30 46 ASP CA C 57.140 . . 160 30 46 ASP CB C 41.550 . . 161 30 46 ASP N N 122.900 . . 162 32 48 CYS H H 6.474 . . 163 32 48 CYS HA H 4.324 . . 164 32 48 CYS CA C 57.070 . . 165 32 48 CYS CB C 30.480 . . 166 32 48 CYS N N 126.845 . . 167 34 50 VAL H H 9.229 . . 168 34 50 VAL HA H 3.545 . . 169 34 50 VAL HB H 2.167 . . 170 34 50 VAL CA C 66.910 . . 171 34 50 VAL CB C 32.070 . . 172 34 50 VAL N N 127.700 . . 173 35 51 CYS H H 9.245 . . 174 35 51 CYS HA H 4.196 . . 175 35 51 CYS HB2 H 2.906 . . 176 35 51 CYS HB3 H 2.906 . . 177 35 51 CYS CA C 63.080 . . 178 35 51 CYS CB C 28.390 . . 179 35 51 CYS N N 125.500 . . 180 36 52 LYS H H 8.025 . . 181 36 52 LYS HA H 3.993 . . 182 36 52 LYS HB2 H 1.686 . . 183 36 52 LYS HB3 H 1.686 . . 184 36 52 LYS CA C 59.590 . . 185 36 52 LYS CB C 32.070 . . 186 36 52 LYS N N 120.400 . . 187 37 53 ARG H H 7.432 . . 188 37 53 ARG HA H 4.017 . . 189 37 53 ARG HB2 H 2.001 . . 190 37 53 ARG HB3 H 2.001 . . 191 37 53 ARG CA C 59.070 . . 192 37 53 ARG CB C 29.840 . . 193 37 53 ARG N N 120.600 . . 194 38 54 GLN H H 8.670 . . 195 38 54 GLN HA H 3.521 . . 196 38 54 GLN HB2 H 1.629 . . 197 38 54 GLN HB3 H 1.629 . . 198 38 54 GLN CA C 60.400 . . 199 38 54 GLN CB C 29.040 . . 200 38 54 GLN N N 118.223 . . 201 39 55 GLU H H 8.267 . . 202 39 55 GLU HA H 3.770 . . 203 39 55 GLU HB2 H 2.013 . . 204 39 55 GLU HB3 H 2.013 . . 205 39 55 GLU CA C 59.870 . . 206 39 55 GLU CB C 29.560 . . 207 39 55 GLU N N 118.600 . . 208 40 56 ARG H H 7.338 . . 209 40 56 ARG HA H 3.989 . . 210 40 56 ARG HB2 H 1.740 . . 211 40 56 ARG HB3 H 1.740 . . 212 40 56 ARG CA C 58.930 . . 213 40 56 ARG CB C 30.360 . . 214 40 56 ARG N N 118.360 . . 215 41 57 GLU H H 7.588 . . 216 41 57 GLU HA H 4.552 . . 217 41 57 GLU HB2 H 1.485 . . 218 41 57 GLU HB3 H 1.485 . . 219 41 57 GLU CA C 56.100 . . 220 41 57 GLU CB C 30.150 . . 221 41 57 GLU N N 114.941 . . 222 42 58 LEU H H 8.713 . . 223 42 58 LEU HA H 3.589 . . 224 42 58 LEU HB2 H 1.474 . . 225 42 58 LEU HB3 H 1.474 . . 226 42 58 LEU CA C 56.780 . . 227 42 58 LEU CB C 41.790 . . 228 42 58 LEU N N 118.379 . . 229 43 59 THR H H 7.315 . . 230 43 59 THR HA H 4.274 . . 231 43 59 THR CA C 67.820 . . 232 43 59 THR CB C 70.180 . . 233 43 59 THR N N 112.785 . . 234 45 61 LEU H H 6.614 . . 235 45 61 LEU HA H 3.988 . . 236 45 61 LEU HB2 H 1.810 . . 237 45 61 LEU HB3 H 1.810 . . 238 45 61 LEU CA C 57.630 . . 239 45 61 LEU CB C 40.900 . . 240 45 61 LEU N N 117.800 . . 241 46 62 PHE H H 8.101 . . 242 46 62 PHE HA H 4.407 . . 243 46 62 PHE HB2 H 3.340 . . 244 46 62 PHE HB3 H 3.340 . . 245 46 62 PHE CA C 55.710 . . 246 46 62 PHE CB C 37.150 . . 247 46 62 PHE N N 117.870 . . 248 47 63 ALA H H 7.130 . . 249 47 63 ALA HA H 4.462 . . 250 47 63 ALA HB H 1.476 . . 251 47 63 ALA CA C 51.980 . . 252 47 63 ALA CB C 19.450 . . 253 47 63 ALA N N 118.365 . . 254 48 64 GLN H H 7.315 . . 255 48 64 GLN HA H 4.553 . . 256 48 64 GLN CA C 54.260 . . 257 48 64 GLN CB C 27.950 . . 258 48 64 GLN N N 119.123 . . 259 50 66 ALA H H 8.288 . . 260 50 66 ALA HA H 4.119 . . 261 50 66 ALA HB H 1.398 . . 262 50 66 ALA CA C 54.610 . . 263 50 66 ALA CB C 18.690 . . 264 50 66 ALA N N 118.264 . . 265 51 67 GLN H H 7.821 . . 266 51 67 GLN HA H 4.604 . . 267 51 67 GLN HB2 H 2.212 . . 268 51 67 GLN HB3 H 2.212 . . 269 51 67 GLN CA C 55.340 . . 270 51 67 GLN CB C 29.880 . . 271 51 67 GLN N N 114.883 . . 272 52 68 ARG H H 7.296 . . 273 52 68 ARG HA H 3.805 . . 274 52 68 ARG HB2 H 1.721 . . 275 52 68 ARG HB3 H 1.721 . . 276 52 68 ARG CA C 59.250 . . 277 52 68 ARG CB C 30.040 . . 278 52 68 ARG N N 117.885 . . 279 53 69 ASP H H 8.134 . . 280 53 69 ASP HA H 4.611 . . 281 53 69 ASP HB2 H 2.564 . . 282 53 69 ASP HB3 H 2.564 . . 283 53 69 ASP CA C 53.970 . . 284 53 69 ASP CB C 41.120 . . 285 53 69 ASP N N 115.809 . . 286 54 70 LEU H H 7.400 . . 287 54 70 LEU HA H 4.140 . . 288 54 70 LEU HB2 H 1.416 . . 289 54 70 LEU HB3 H 1.416 . . 290 54 70 LEU CA C 56.010 . . 291 54 70 LEU CB C 43.090 . . 292 54 70 LEU N N 121.872 . . 293 55 71 ARG H H 8.333 . . 294 55 71 ARG HA H 4.529 . . 295 55 71 ARG HB2 H 1.576 . . 296 55 71 ARG HB3 H 1.576 . . 297 55 71 ARG CA C 53.100 . . 298 55 71 ARG CB C 29.800 . . 299 55 71 ARG N N 127.280 . . 300 56 72 VAL H H 8.350 . . 301 56 72 VAL HA H 4.904 . . 302 56 72 VAL HB H 1.940 . . 303 56 72 VAL CA C 60.640 . . 304 56 72 VAL CB C 32.690 . . 305 56 72 VAL N N 123.196 . . 306 57 73 PHE H H 9.316 . . 307 57 73 PHE HA H 5.628 . . 308 57 73 PHE HB2 H 2.895 . . 309 57 73 PHE HB3 H 2.895 . . 310 57 73 PHE CA C 56.180 . . 311 57 73 PHE CB C 43.290 . . 312 57 73 PHE N N 124.331 . . 313 58 74 LYS H H 8.868 . . 314 58 74 LYS HA H 5.183 . . 315 58 74 LYS HB2 H 1.335 . . 316 58 74 LYS HB3 H 1.335 . . 317 58 74 LYS CA C 55.090 . . 318 58 74 LYS CB C 32.330 . . 319 58 74 LYS N N 122.728 . . 320 59 75 VAL H H 9.384 . . 321 59 75 VAL HA H 4.522 . . 322 59 75 VAL HB H 1.815 . . 323 59 75 VAL CA C 60.240 . . 324 59 75 VAL CB C 33.890 . . 325 59 75 VAL N N 129.229 . . 326 60 76 ASN H H 9.335 . . 327 60 76 ASN HA H 3.855 . . 328 60 76 ASN HB2 H 2.613 . . 329 60 76 ASN HB3 H 2.613 . . 330 60 76 ASN CA C 53.390 . . 331 60 76 ASN CB C 38.580 . . 332 60 76 ASN N N 127.442 . . 333 61 77 PHE H H 9.109 . . 334 61 77 PHE HA H 3.741 . . 335 61 77 PHE HB2 H 2.511 . . 336 61 77 PHE HB3 H 2.511 . . 337 61 77 PHE CA C 60.700 . . 338 61 77 PHE CB C 42.030 . . 339 61 77 PHE N N 127.000 . . 340 62 78 ASP H H 8.117 . . 341 62 78 ASP HA H 4.442 . . 342 62 78 ASP HB2 H 2.703 . . 343 62 78 ASP HB3 H 2.703 . . 344 62 78 ASP CA C 56.750 . . 345 62 78 ASP CB C 42.200 . . 346 62 78 ASP N N 112.000 . . 347 63 79 THR H H 7.241 . . 348 63 79 THR HA H 4.580 . . 349 63 79 THR HB H 4.386 . . 350 63 79 THR CA C 62.050 . . 351 63 79 THR CB C 69.420 . . 352 63 79 THR N N 105.976 . . 353 65 81 LYS H H 7.520 . . 354 65 81 LYS HA H 3.682 . . 355 65 81 LYS HB2 H 1.690 . . 356 65 81 LYS HB3 H 1.690 . . 357 65 81 LYS CA C 58.220 . . 358 65 81 LYS CB C 31.680 . . 359 65 81 LYS N N 116.454 . . 360 66 82 ALA H H 8.616 . . 361 66 82 ALA HA H 4.106 . . 362 66 82 ALA HB H 1.393 . . 363 66 82 ALA CA C 55.170 . . 364 66 82 ALA CB C 17.780 . . 365 66 82 ALA N N 122.152 . . 366 67 83 ALA H H 7.500 . . 367 67 83 ALA HA H 3.897 . . 368 67 83 ALA HB H 1.039 . . 369 67 83 ALA CA C 54.260 . . 370 67 83 ALA CB C 18.300 . . 371 67 83 ALA N N 121.109 . . 372 68 84 LEU H H 7.394 . . 373 68 84 LEU HA H 3.813 . . 374 68 84 LEU HB2 H 1.880 . . 375 68 84 LEU HB3 H 1.880 . . 376 68 84 LEU CA C 58.150 . . 377 68 84 LEU CB C 39.820 . . 378 68 84 LEU N N 114.052 . . 379 69 85 GLN H H 7.329 . . 380 69 85 GLN HA H 4.086 . . 381 69 85 GLN HB2 H 2.112 . . 382 69 85 GLN HB3 H 2.112 . . 383 69 85 GLN CA C 58.760 . . 384 69 85 GLN CB C 28.360 . . 385 69 85 GLN N N 116.666 . . 386 70 86 GLN H H 7.654 . . 387 70 86 GLN HA H 3.872 . . 388 70 86 GLN HB2 H 1.555 . . 389 70 86 GLN HB3 H 1.555 . . 390 70 86 GLN CA C 58.450 . . 391 70 86 GLN CB C 28.230 . . 392 70 86 GLN N N 119.849 . . 393 71 87 PHE H H 7.571 . . 394 71 87 PHE HA H 4.544 . . 395 71 87 PHE HB2 H 2.368 . . 396 71 87 PHE HB3 H 2.368 . . 397 71 87 PHE CA C 58.680 . . 398 71 87 PHE CB C 39.980 . . 399 71 87 PHE N N 114.725 . . 400 72 88 ARG H H 7.844 . . 401 72 88 ARG HA H 3.914 . . 402 72 88 ARG HB2 H 1.864 . . 403 72 88 ARG HB3 H 1.864 . . 404 72 88 ARG CA C 57.100 . . 405 72 88 ARG CB C 26.860 . . 406 72 88 ARG N N 118.800 . . 407 73 89 VAL H H 8.046 . . 408 73 89 VAL HA H 4.261 . . 409 73 89 VAL HB H 1.856 . . 410 73 89 VAL CA C 61.680 . . 411 73 89 VAL CB C 34.660 . . 412 73 89 VAL N N 118.500 . . 413 74 90 SER H H 8.387 . . 414 74 90 SER HA H 4.753 . . 415 74 90 SER HB2 H 3.809 . . 416 74 90 SER HB3 H 3.809 . . 417 74 90 SER CA C 57.890 . . 418 74 90 SER CB C 64.990 . . 419 74 90 SER N N 118.600 . . 420 75 91 GLN H H 7.598 . . 421 75 91 GLN HA H 4.336 . . 422 75 91 GLN HB2 H 1.739 . . 423 75 91 GLN HB3 H 1.739 . . 424 75 91 GLN CA C 55.840 . . 425 75 91 GLN CB C 33.310 . . 426 75 91 GLN N N 119.800 . . 427 76 92 GLN H H 8.276 . . 428 76 92 GLN HA H 3.830 . . 429 76 92 GLN CA C 55.210 . . 430 76 92 GLN CB C 25.110 . . 431 76 92 GLN N N 125.400 . . 432 77 93 SER H H 9.139 . . 433 77 93 SER HA H 4.540 . . 434 77 93 SER HB2 H 3.632 . . 435 77 93 SER HB3 H 3.632 . . 436 77 93 SER CA C 60.900 . . 437 77 93 SER CB C 64.000 . . 438 77 93 SER N N 119.900 . . 439 78 94 THR H H 7.022 . . 440 78 94 THR HA H 4.958 . . 441 78 94 THR HB H 3.823 . . 442 78 94 THR CA C 63.450 . . 443 78 94 THR CB C 69.720 . . 444 78 94 THR N N 119.000 . . 445 79 95 LEU H H 8.979 . . 446 79 95 LEU HA H 5.457 . . 447 79 95 LEU HB2 H 1.309 . . 448 79 95 LEU HB3 H 1.309 . . 449 79 95 LEU CA C 52.490 . . 450 79 95 LEU CB C 45.030 . . 451 79 95 LEU N N 126.700 . . 452 80 96 ILE H H 9.151 . . 453 80 96 ILE HA H 4.650 . . 454 80 96 ILE HB H 1.627 . . 455 80 96 ILE CA C 61.410 . . 456 80 96 ILE CB C 41.970 . . 457 80 96 ILE N N 120.682 . . 458 81 97 LEU H H 8.875 . . 459 81 97 LEU HA H 5.424 . . 460 81 97 LEU HB2 H 1.459 . . 461 81 97 LEU HB3 H 1.459 . . 462 81 97 LEU CA C 53.740 . . 463 81 97 LEU CB C 46.110 . . 464 81 97 LEU N N 128.848 . . 465 82 98 TYR H H 10.113 . . 466 82 98 TYR HA H 5.245 . . 467 82 98 TYR HB2 H 2.695 . . 468 82 98 TYR HB3 H 2.695 . . 469 82 98 TYR CA C 56.840 . . 470 82 98 TYR CB C 42.310 . . 471 82 98 TYR N N 127.176 . . 472 83 99 ARG H H 8.560 . . 473 83 99 ARG HA H 4.580 . . 474 83 99 ARG HB2 H 1.691 . . 475 83 99 ARG HB3 H 1.691 . . 476 83 99 ARG CA C 56.420 . . 477 83 99 ARG CB C 34.640 . . 478 83 99 ARG N N 116.400 . . 479 84 100 ASN H H 9.327 . . 480 84 100 ASN HA H 4.419 . . 481 84 100 ASN HB2 H 2.711 . . 482 84 100 ASN HB3 H 2.711 . . 483 84 100 ASN CA C 54.690 . . 484 84 100 ASN CB C 37.930 . . 485 84 100 ASN N N 122.726 . . 486 85 101 GLY H H 9.332 . . 487 85 101 GLY HA2 H 3.618 . . 488 85 101 GLY HA3 H 3.618 . . 489 85 101 GLY CA C 45.640 . . 490 85 101 GLY N N 104.391 . . 491 86 102 GLN H H 7.911 . . 492 86 102 GLN HA H 4.834 . . 493 86 102 GLN HB2 H 1.941 . . 494 86 102 GLN HB3 H 1.941 . . 495 86 102 GLN CA C 53.870 . . 496 86 102 GLN CB C 32.320 . . 497 86 102 GLN N N 118.625 . . 498 87 103 GLU H H 9.020 . . 499 87 103 GLU HA H 3.533 . . 500 87 103 GLU HB2 H 1.662 . . 501 87 103 GLU HB3 H 1.662 . . 502 87 103 GLU CA C 57.830 . . 503 87 103 GLU CB C 29.310 . . 504 87 103 GLU N N 125.500 . . 505 88 104 VAL H H 9.686 . . 506 88 104 VAL HA H 4.069 . . 507 88 104 VAL HB H 1.700 . . 508 88 104 VAL CA C 63.340 . . 509 88 104 VAL CB C 34.170 . . 510 88 104 VAL N N 128.200 . . 511 89 105 ARG H H 7.394 . . 512 89 105 ARG HA H 4.820 . . 513 89 105 ARG HB2 H 1.634 . . 514 89 105 ARG HB3 H 1.634 . . 515 89 105 ARG CA C 55.300 . . 516 89 105 ARG CB C 32.180 . . 517 89 105 ARG N N 113.004 . . 518 90 106 ARG H H 8.607 . . 519 90 106 ARG HB2 H 1.629 . . 520 90 106 ARG HB3 H 1.629 . . 521 90 106 ARG CA C 54.700 . . 522 90 106 ARG CB C 35.850 . . 523 90 106 ARG N N 115.695 . . 524 91 107 SER H H 9.136 . . 525 91 107 SER HA H 4.696 . . 526 91 107 SER HB2 H 3.120 . . 527 91 107 SER HB3 H 3.120 . . 528 91 107 SER CA C 56.620 . . 529 91 107 SER CB C 65.730 . . 530 91 107 SER N N 116.328 . . 531 92 108 ILE H H 8.734 . . 532 92 108 ILE HA H 4.389 . . 533 92 108 ILE HB H 1.530 . . 534 92 108 ILE CA C 61.600 . . 535 92 108 ILE CB C 40.940 . . 536 92 108 ILE N N 125.145 . . 537 93 109 GLY H H 7.917 . . 538 93 109 GLY HA2 H 3.770 . . 539 93 109 GLY HA3 H 3.770 . . 540 93 109 GLY CA C 46.450 . . 541 93 109 GLY N N 114.663 . . 542 94 110 GLU H H 8.703 . . 543 94 110 GLU HA H 4.033 . . 544 94 110 GLU CA C 57.040 . . 545 94 110 GLU CB C 30.750 . . 546 94 110 GLU N N 121.816 . . 547 96 112 SER H H 8.942 . . 548 96 112 SER HA H 4.802 . . 549 96 112 SER CA C 55.390 . . 550 96 112 SER CB C 62.890 . . 551 96 112 SER N N 120.700 . . 552 98 114 SER H H 7.834 . . 553 98 114 SER HA H 4.156 . . 554 98 114 SER HB2 H 3.808 . . 555 98 114 SER HB3 H 3.808 . . 556 98 114 SER CA C 60.790 . . 557 98 114 SER CB C 61.940 . . 558 98 114 SER N N 113.046 . . 559 99 115 ALA H H 7.274 . . 560 99 115 ALA HA H 4.212 . . 561 99 115 ALA HB H 1.397 . . 562 99 115 ALA CA C 54.700 . . 563 99 115 ALA CB C 19.210 . . 564 99 115 ALA N N 125.687 . . 565 100 116 LEU H H 8.527 . . 566 100 116 LEU HA H 3.906 . . 567 100 116 LEU HB2 H 1.663 . . 568 100 116 LEU HB3 H 1.663 . . 569 100 116 LEU CA C 57.820 . . 570 100 116 LEU CB C 41.840 . . 571 100 116 LEU N N 120.213 . . 572 101 117 SER H H 7.858 . . 573 101 117 SER HA H 4.009 . . 574 101 117 SER HB2 H 3.931 . . 575 101 117 SER HB3 H 3.931 . . 576 101 117 SER CA C 61.810 . . 577 101 117 SER CB C 62.520 . . 578 101 117 SER N N 112.200 . . 579 102 118 ASP H H 8.046 . . 580 102 118 ASP HA H 4.242 . . 581 102 118 ASP HB2 H 2.572 . . 582 102 118 ASP HB3 H 2.572 . . 583 102 118 ASP CA C 57.670 . . 584 102 118 ASP CB C 40.970 . . 585 102 118 ASP N N 121.683 . . 586 103 119 PHE H H 8.231 . . 587 103 119 PHE HA H 3.981 . . 588 103 119 PHE HB2 H 3.300 . . 589 103 119 PHE HB3 H 3.300 . . 590 103 119 PHE CA C 61.380 . . 591 103 119 PHE CB C 39.250 . . 592 103 119 PHE N N 120.060 . . 593 104 120 LEU H H 7.511 . . 594 104 120 LEU HA H 4.120 . . 595 104 120 LEU HB2 H 1.871 . . 596 104 120 LEU HB3 H 1.871 . . 597 104 120 LEU CA C 56.380 . . 598 104 120 LEU CB C 43.570 . . 599 104 120 LEU N N 113.658 . . 600 105 121 THR H H 7.782 . . 601 105 121 THR HA H 4.310 . . 602 105 121 THR HB H 4.149 . . 603 105 121 THR CA C 63.520 . . 604 105 121 THR CB C 71.110 . . 605 105 121 THR N N 108.066 . . 606 106 122 ARG H H 7.975 . . 607 106 122 ARG HA H 3.990 . . 608 106 122 ARG CA C 58.990 . . 609 106 122 ARG CB C 30.280 . . 610 106 122 ARG N N 128.464 . . stop_ save_