data_26849 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Spy (29-124) ; _BMRB_accession_number 26849 _BMRB_flat_file_name bmr26849.str _Entry_type original _Submission_date 2016-07-13 _Accession_date 2016-07-13 _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 Salmon Loic . . 2 Ahlstrom Logan S. . 3 Horowitz Scott . . 4 Dickson Alex . . 5 Brooks Charles L. III 6 Bardwell James C.A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 87 "13C chemical shifts" 260 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-23 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 26850 Spy stop_ _Original_release_date 2016-11-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Capturing a Dynamic Chaperone-Substrate Interaction Using NMR-Informed Molecular Modeling ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27415450 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Salmon Loic . . 2 Ahlstrom Logan S. . 3 Horowitz Scott . . 4 Dickson Alex . . 5 Brooks Charles L. III 6 Bardwell James C.A. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 138 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9826 _Page_last 9839 _Year 2016 _Details . loop_ _Keyword NMR chaperone 'chaperone-substrate interaction' 'coarse-grained molecular dynamics simulation' 'molecular recognition' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Spy _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Spy, chain 1' $Spy 'Spy, chain 2' $Spy stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details homodimer save_ ######################## # Monomeric polymers # ######################## save_Spy _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Spy _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; SFKDLNLTDAQKQQIREIMK GQRDQMKRPPLEERRAMHDI IASDTFDKVKAEAQIAKMEE QRKANMLAHMETQNKIYNIL TPEQKKQFNANFEKRLT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 28 SER 2 29 PHE 3 30 LYS 4 31 ASP 5 32 LEU 6 33 ASN 7 34 LEU 8 35 THR 9 36 ASP 10 37 ALA 11 38 GLN 12 39 LYS 13 40 GLN 14 41 GLN 15 42 ILE 16 43 ARG 17 44 GLU 18 45 ILE 19 46 MET 20 47 LYS 21 48 GLY 22 49 GLN 23 50 ARG 24 51 ASP 25 52 GLN 26 53 MET 27 54 LYS 28 55 ARG 29 56 PRO 30 57 PRO 31 58 LEU 32 59 GLU 33 60 GLU 34 61 ARG 35 62 ARG 36 63 ALA 37 64 MET 38 65 HIS 39 66 ASP 40 67 ILE 41 68 ILE 42 69 ALA 43 70 SER 44 71 ASP 45 72 THR 46 73 PHE 47 74 ASP 48 75 LYS 49 76 VAL 50 77 LYS 51 78 ALA 52 79 GLU 53 80 ALA 54 81 GLN 55 82 ILE 56 83 ALA 57 84 LYS 58 85 MET 59 86 GLU 60 87 GLU 61 88 GLN 62 89 ARG 63 90 LYS 64 91 ALA 65 92 ASN 66 93 MET 67 94 LEU 68 95 ALA 69 96 HIS 70 97 MET 71 98 GLU 72 99 THR 73 100 GLN 74 101 ASN 75 102 LYS 76 103 ILE 77 104 TYR 78 105 ASN 79 106 ILE 80 107 LEU 81 108 THR 82 109 PRO 83 110 GLU 84 111 GLN 85 112 LYS 86 113 LYS 87 114 GLN 88 115 PHE 89 116 ASN 90 117 ALA 91 118 ASN 92 119 PHE 93 120 GLU 94 121 LYS 95 122 ARG 96 123 LEU 97 124 THR 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 $Spy 'E. coli' 562 Eubacteria . Escherichia coli 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 $Spy 'recombinant technology' . Escherichia coli . pET28sumo-spy 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 $Spy 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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 pH 6.5 . pH pressure 1 . atm temperature 313 . 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 water C 13 protons ppm 177.28 internal indirect . . . 0.25 water H 1 protons ppm 4.594 internal direct . . . 1.0 water N 15 protons ppm 117.96 internal indirect . . . 0.10 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 HNCO' '3D HCACO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' 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 'Spy, chain 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 30 3 LYS H H 7.475 . . 2 30 3 LYS C C 176.038 . . 3 30 3 LYS CA C 54.684 . . 4 30 3 LYS CB C 33.159 . . 5 30 3 LYS N N 117.979 . . 6 31 4 ASP H H 7.942 . . 7 31 4 ASP C C 177.643 . . 8 31 4 ASP CA C 59.005 . . 9 31 4 ASP CB C 43.413 . . 10 31 4 ASP N N 121.681 . . 11 33 6 ASN H H 8.546 . . 12 33 6 ASN C C 174.350 . . 13 33 6 ASN CA C 53.452 . . 14 33 6 ASN CB C 37.413 . . 15 33 6 ASN N N 119.211 . . 16 34 7 LEU H H 7.940 . . 17 34 7 LEU C C 178.267 . . 18 34 7 LEU CA C 54.724 . . 19 34 7 LEU CB C 43.953 . . 20 34 7 LEU N N 120.475 . . 21 35 8 THR H H 9.175 . . 22 35 8 THR C C 175.370 . . 23 35 8 THR CA C 60.700 . . 24 35 8 THR CB C 71.750 . . 25 35 8 THR N N 114.038 . . 26 36 9 ASP H H 8.957 . . 27 36 9 ASP C C 178.673 . . 28 36 9 ASP CA C 58.449 . . 29 36 9 ASP CB C 40.597 . . 30 36 9 ASP N N 121.502 . . 31 37 10 ALA H H 8.334 . . 32 37 10 ALA C C 180.703 . . 33 37 10 ALA CA C 55.392 . . 34 37 10 ALA CB C 18.687 . . 35 37 10 ALA N N 122.127 . . 36 38 11 GLN H H 7.840 . . 37 38 11 GLN C C 178.323 . . 38 38 11 GLN CA C 59.322 . . 39 38 11 GLN CB C 30.954 . . 40 38 11 GLN N N 118.563 . . 41 39 12 LYS H H 8.475 . . 42 39 12 LYS C C 179.302 . . 43 39 12 LYS CA C 60.968 . . 44 39 12 LYS CB C 32.881 . . 45 39 12 LYS N N 118.513 . . 46 40 13 GLN H H 7.900 . . 47 40 13 GLN C C 177.792 . . 48 40 13 GLN CA C 59.019 . . 49 40 13 GLN CB C 28.381 . . 50 40 13 GLN N N 119.418 . . 51 41 14 GLN H H 7.886 . . 52 41 14 GLN C C 178.979 . . 53 41 14 GLN CA C 59.456 . . 54 41 14 GLN CB C 29.709 . . 55 41 14 GLN N N 119.813 . . 56 42 15 ILE H H 8.398 . . 57 42 15 ILE C C 176.858 . . 58 42 15 ILE CA C 66.392 . . 59 42 15 ILE CB C 38.505 . . 60 42 15 ILE N N 119.871 . . 61 43 16 ARG H H 7.689 . . 62 43 16 ARG C C 178.981 . . 63 43 16 ARG CA C 60.145 . . 64 43 16 ARG CB C 30.458 . . 65 43 16 ARG N N 119.484 . . 66 44 17 GLU H H 7.645 . . 67 44 17 GLU C C 179.319 . . 68 44 17 GLU CA C 59.237 . . 69 44 17 GLU CB C 33.021 . . 70 44 17 GLU N N 118.300 . . 71 45 18 ILE H H 8.196 . . 72 45 18 ILE C C 178.601 . . 73 45 18 ILE CA C 65.044 . . 74 45 18 ILE CB C 39.259 . . 75 45 18 ILE N N 122.261 . . 76 46 19 MET H H 8.278 . . 77 46 19 MET C C 178.048 . . 78 46 19 MET CA C 57.164 . . 79 46 19 MET CB C 31.964 . . 80 46 19 MET N N 116.891 . . 81 47 20 LYS H H 7.663 . . 82 47 20 LYS C C 177.534 . . 83 47 20 LYS CA C 59.080 . . 84 47 20 LYS CB C 32.946 . . 85 47 20 LYS N N 120.712 . . 86 48 21 GLY H H 7.921 . . 87 48 21 GLY C C 174.398 . . 88 48 21 GLY CA C 45.877 . . 89 48 21 GLY N N 106.420 . . 90 51 24 ASP H H 8.071 . . 91 51 24 ASP C C 175.662 . . 92 51 24 ASP CA C 55.212 . . 93 51 24 ASP CB C 41.286 . . 94 51 24 ASP N N 117.347 . . 95 52 25 GLN H H 8.089 . . 96 52 25 GLN C C 175.852 . . 97 52 25 GLN CA C 56.303 . . 98 52 25 GLN CB C 30.069 . . 99 52 25 GLN N N 119.538 . . 100 53 26 MET H H 8.082 . . 101 53 26 MET C C 175.711 . . 102 53 26 MET CA C 55.968 . . 103 53 26 MET CB C 33.300 . . 104 53 26 MET N N 120.161 . . 105 55 28 ARG H H 8.132 . . 106 55 28 ARG C C 173.345 . . 107 55 28 ARG CA C 54.014 . . 108 55 28 ARG CB C 30.872 . . 109 55 28 ARG N N 122.454 . . 110 58 31 LEU H H 8.380 . . 111 58 31 LEU C C 177.678 . . 112 58 31 LEU CA C 57.319 . . 113 58 31 LEU CB C 42.664 . . 114 58 31 LEU N N 122.274 . . 115 59 32 GLU H H 8.686 . . 116 59 32 GLU C C 174.404 . . 117 59 32 GLU CA C 58.828 . . 118 59 32 GLU CB C 30.002 . . 119 59 32 GLU N N 119.575 . . 120 60 33 GLU H H 7.554 . . 121 60 33 GLU C C 176.145 . . 122 60 33 GLU CA C 56.453 . . 123 60 33 GLU CB C 29.895 . . 124 60 33 GLU N N 119.679 . . 125 61 34 ARG H H 8.137 . . 126 61 34 ARG C C 176.449 . . 127 61 34 ARG CA C 57.215 . . 128 61 34 ARG CB C 31.222 . . 129 61 34 ARG N N 121.996 . . 130 63 36 ALA H H 7.812 . . 131 63 36 ALA C C 180.085 . . 132 63 36 ALA CA C 55.251 . . 133 63 36 ALA CB C 18.665 . . 134 63 36 ALA N N 121.319 . . 135 64 37 MET H H 7.869 . . 136 64 37 MET C C 177.413 . . 137 64 37 MET CA C 58.565 . . 138 64 37 MET CB C 33.399 . . 139 64 37 MET N N 114.246 . . 140 65 38 HIS H H 7.846 . . 141 65 38 HIS C C 175.623 . . 142 65 38 HIS CA C 60.408 . . 143 65 38 HIS CB C 31.180 . . 144 65 38 HIS N N 119.775 . . 145 66 39 ASP H H 8.081 . . 146 66 39 ASP C C 177.434 . . 147 66 39 ASP CA C 56.934 . . 148 66 39 ASP CB C 41.174 . . 149 66 39 ASP N N 116.143 . . 150 67 40 ILE H H 7.094 . . 151 67 40 ILE C C 176.913 . . 152 67 40 ILE CA C 62.859 . . 153 67 40 ILE CB C 38.944 . . 154 67 40 ILE N N 117.259 . . 155 68 41 ILE H H 7.514 . . 156 68 41 ILE C C 175.356 . . 157 68 41 ILE CA C 65.785 . . 158 68 41 ILE CB C 39.487 . . 159 68 41 ILE N N 118.712 . . 160 69 42 ALA H H 8.061 . . 161 69 42 ALA C C 175.437 . . 162 69 42 ALA CA C 50.045 . . 163 69 42 ALA CB C 17.161 . . 164 69 42 ALA N N 122.617 . . 165 70 43 SER H H 7.098 . . 166 70 43 SER C C 174.243 . . 167 70 43 SER CA C 56.523 . . 168 70 43 SER CB C 66.154 . . 169 70 43 SER N N 114.288 . . 170 71 44 ASP H H 8.787 . . 171 71 44 ASP C C 175.689 . . 172 71 44 ASP CA C 56.822 . . 173 71 44 ASP CB C 41.196 . . 174 71 44 ASP N N 126.127 . . 175 72 45 THR H H 7.628 . . 176 72 45 THR C C 172.917 . . 177 72 45 THR CA C 60.158 . . 178 72 45 THR CB C 71.921 . . 179 72 45 THR N N 110.130 . . 180 73 46 PHE H H 8.778 . . 181 73 46 PHE C C 173.469 . . 182 73 46 PHE CA C 57.861 . . 183 73 46 PHE CB C 39.925 . . 184 73 46 PHE N N 125.205 . . 185 74 47 ASP H H 8.059 . . 186 74 47 ASP C C 174.166 . . 187 74 47 ASP CA C 52.234 . . 188 74 47 ASP CB C 41.403 . . 189 74 47 ASP N N 129.847 . . 190 75 48 LYS H H 7.991 . . 191 75 48 LYS C C 177.213 . . 192 75 48 LYS CA C 59.755 . . 193 75 48 LYS CB C 33.662 . . 194 75 48 LYS N N 125.263 . . 195 76 49 VAL H H 7.653 . . 196 76 49 VAL C C 179.059 . . 197 76 49 VAL CA C 66.105 . . 198 76 49 VAL CB C 32.007 . . 199 76 49 VAL N N 119.151 . . 200 77 50 LYS H H 7.503 . . 201 77 50 LYS C C 179.246 . . 202 77 50 LYS CA C 59.276 . . 203 77 50 LYS CB C 33.329 . . 204 77 50 LYS N N 121.772 . . 205 78 51 ALA H H 8.166 . . 206 78 51 ALA C C 178.698 . . 207 78 51 ALA CA C 55.992 . . 208 78 51 ALA CB C 19.638 . . 209 78 51 ALA N N 121.443 . . 210 79 52 GLU H H 8.568 . . 211 79 52 GLU C C 178.781 . . 212 79 52 GLU CA C 60.697 . . 213 79 52 GLU CB C 30.231 . . 214 79 52 GLU N N 117.086 . . 215 80 53 ALA H H 7.787 . . 216 80 53 ALA C C 180.143 . . 217 80 53 ALA CA C 55.167 . . 218 80 53 ALA CB C 18.468 . . 219 80 53 ALA N N 121.770 . . 220 81 54 GLN H H 7.967 . . 221 81 54 GLN C C 178.401 . . 222 81 54 GLN CA C 58.230 . . 223 81 54 GLN CB C 28.606 . . 224 81 54 GLN N N 118.802 . . 225 82 55 ILE H H 8.366 . . 226 82 55 ILE C C 177.657 . . 227 82 55 ILE CA C 65.219 . . 228 82 55 ILE CB C 38.953 . . 229 82 55 ILE N N 120.452 . . 230 83 56 ALA H H 8.106 . . 231 83 56 ALA C C 179.868 . . 232 83 56 ALA CA C 55.261 . . 233 83 56 ALA CB C 18.621 . . 234 83 56 ALA N N 121.750 . . 235 84 57 LYS H H 7.471 . . 236 84 57 LYS C C 178.821 . . 237 84 57 LYS CA C 59.318 . . 238 84 57 LYS CB C 33.011 . . 239 84 57 LYS N N 118.291 . . 240 85 58 MET H H 8.036 . . 241 85 58 MET C C 177.995 . . 242 85 58 MET CA C 57.949 . . 243 85 58 MET CB C 34.605 . . 244 85 58 MET N N 117.901 . . 245 86 59 GLU H H 8.345 . . 246 86 59 GLU C C 177.941 . . 247 86 59 GLU CA C 59.255 . . 248 86 59 GLU CB C 30.335 . . 249 86 59 GLU N N 120.839 . . 250 87 60 GLU H H 8.231 . . 251 87 60 GLU C C 179.050 . . 252 87 60 GLU CA C 60.033 . . 253 87 60 GLU CB C 30.059 . . 254 87 60 GLU N N 120.164 . . 255 88 61 GLN H H 7.757 . . 256 88 61 GLN C C 177.662 . . 257 88 61 GLN CA C 58.775 . . 258 88 61 GLN CB C 29.162 . . 259 88 61 GLN N N 118.798 . . 260 89 62 ARG H H 8.102 . . 261 89 62 ARG C C 178.999 . . 262 89 62 ARG CA C 60.031 . . 263 89 62 ARG CB C 33.227 . . 264 89 62 ARG N N 120.441 . . 265 90 63 LYS H H 8.428 . . 266 90 63 LYS C C 177.808 . . 267 90 63 LYS CA C 60.661 . . 268 90 63 LYS CB C 32.608 . . 269 90 63 LYS N N 119.490 . . 270 91 64 ALA H H 7.752 . . 271 91 64 ALA C C 180.794 . . 272 91 64 ALA CA C 55.419 . . 273 91 64 ALA CB C 18.662 . . 274 91 64 ALA N N 121.089 . . 275 92 65 ASN H H 8.306 . . 276 92 65 ASN C C 177.927 . . 277 92 65 ASN CA C 56.209 . . 278 92 65 ASN CB C 39.013 . . 279 92 65 ASN N N 117.926 . . 280 93 66 MET H H 8.562 . . 281 93 66 MET C C 178.070 . . 282 93 66 MET CA C 58.764 . . 283 93 66 MET CB C 33.266 . . 284 93 66 MET N N 121.086 . . 285 94 67 LEU H H 8.428 . . 286 94 67 LEU C C 178.469 . . 287 94 67 LEU CA C 58.782 . . 288 94 67 LEU CB C 42.304 . . 289 94 67 LEU N N 122.000 . . 290 95 68 ALA H H 7.783 . . 291 95 68 ALA C C 180.243 . . 292 95 68 ALA CA C 55.252 . . 293 95 68 ALA CB C 18.768 . . 294 95 68 ALA N N 120.671 . . 295 96 69 HIS H H 8.189 . . 296 96 69 HIS C C 177.445 . . 297 96 69 HIS CA C 60.114 . . 298 96 69 HIS CB C 31.423 . . 299 96 69 HIS N N 119.551 . . 300 97 70 MET H H 8.522 . . 301 97 70 MET C C 176.827 . . 302 97 70 MET CA C 60.236 . . 303 97 70 MET CB C 34.316 . . 304 97 70 MET N N 117.940 . . 305 98 71 GLU H H 8.256 . . 306 98 71 GLU C C 178.583 . . 307 98 71 GLU CA C 59.785 . . 308 98 71 GLU CB C 30.025 . . 309 98 71 GLU N N 119.653 . . 310 99 72 THR H H 8.060 . . 311 99 72 THR C C 175.638 . . 312 99 72 THR CA C 67.302 . . 313 99 72 THR CB C 69.076 . . 314 99 72 THR N N 116.344 . . 315 100 73 GLN H H 8.147 . . 316 100 73 GLN C C 177.539 . . 317 100 73 GLN CA C 59.002 . . 318 100 73 GLN CB C 29.646 . . 319 100 73 GLN N N 118.088 . . 320 101 74 ASN H H 8.154 . . 321 101 74 ASN C C 177.006 . . 322 101 74 ASN CA C 57.297 . . 323 101 74 ASN CB C 41.783 . . 324 101 74 ASN N N 118.706 . . 325 102 75 LYS H H 8.120 . . 326 102 75 LYS C C 179.202 . . 327 102 75 LYS CA C 60.368 . . 328 102 75 LYS CB C 33.159 . . 329 102 75 LYS N N 121.292 . . 330 103 76 ILE H H 7.705 . . 331 103 76 ILE C C 176.915 . . 332 103 76 ILE CA C 65.462 . . 333 103 76 ILE CB C 38.075 . . 334 103 76 ILE N N 118.785 . . 335 104 77 TYR H H 8.237 . . 336 104 77 TYR C C 175.690 . . 337 104 77 TYR CA C 61.499 . . 338 104 77 TYR CB C 39.092 . . 339 104 77 TYR N N 120.596 . . 340 105 78 ASN H H 7.274 . . 341 105 78 ASN C C 176.261 . . 342 105 78 ASN CA C 56.020 . . 343 105 78 ASN CB C 40.964 . . 344 105 78 ASN N N 109.636 . . 345 106 79 ILE H H 7.783 . . 346 106 79 ILE C C 176.343 . . 347 106 79 ILE CA C 61.325 . . 348 106 79 ILE CB C 38.614 . . 349 106 79 ILE N N 116.613 . . 350 107 80 LEU H H 7.062 . . 351 107 80 LEU C C 177.148 . . 352 107 80 LEU CA C 54.441 . . 353 107 80 LEU CB C 41.541 . . 354 107 80 LEU N N 122.001 . . 355 108 81 THR H H 8.918 . . 356 108 81 THR C C 173.498 . . 357 108 81 THR CA C 60.471 . . 358 108 81 THR CB C 68.724 . . 359 108 81 THR N N 112.536 . . 360 110 83 GLU H H 8.516 . . 361 110 83 GLU C C 179.252 . . 362 110 83 GLU CA C 60.108 . . 363 110 83 GLU CB C 29.872 . . 364 110 83 GLU N N 116.769 . . 365 111 84 GLN H H 7.627 . . 366 111 84 GLN C C 178.655 . . 367 111 84 GLN CA C 58.597 . . 368 111 84 GLN CB C 30.940 . . 369 111 84 GLN N N 120.229 . . 370 112 85 LYS H H 8.861 . . 371 112 85 LYS C C 178.626 . . 372 112 85 LYS CA C 61.224 . . 373 112 85 LYS CB C 33.572 . . 374 112 85 LYS N N 120.722 . . 375 113 86 LYS H H 7.628 . . 376 113 86 LYS C C 179.498 . . 377 113 86 LYS CA C 60.005 . . 378 113 86 LYS CB C 29.921 . . 379 113 86 LYS N N 118.011 . . 380 114 87 GLN H H 7.629 . . 381 114 87 GLN C C 177.414 . . 382 114 87 GLN CA C 58.623 . . 383 114 87 GLN CB C 29.393 . . 384 114 87 GLN N N 119.995 . . 385 115 88 PHE H H 8.972 . . 386 115 88 PHE C C 178.043 . . 387 115 88 PHE CA C 61.630 . . 388 115 88 PHE CB C 40.389 . . 389 115 88 PHE N N 122.001 . . 390 116 89 ASN H H 8.586 . . 391 116 89 ASN C C 176.878 . . 392 116 89 ASN CA C 56.849 . . 393 116 89 ASN CB C 39.446 . . 394 116 89 ASN N N 117.803 . . 395 117 90 ALA H H 8.239 . . 396 117 90 ALA C C 179.454 . . 397 117 90 ALA CA C 55.071 . . 398 117 90 ALA CB C 18.737 . . 399 117 90 ALA N N 123.662 . . 400 118 91 ASN H H 8.215 . . 401 118 91 ASN C C 176.460 . . 402 118 91 ASN CA C 54.809 . . 403 118 91 ASN CB C 38.793 . . 404 118 91 ASN N N 116.350 . . 405 119 92 PHE H H 7.492 . . 406 119 92 PHE C C 176.437 . . 407 119 92 PHE CA C 60.931 . . 408 119 92 PHE CB C 39.449 . . 409 119 92 PHE N N 120.659 . . 410 120 93 GLU H H 7.863 . . 411 120 93 GLU C C 177.253 . . 412 120 93 GLU CA C 58.148 . . 413 120 93 GLU CB C 30.157 . . 414 120 93 GLU N N 117.995 . . 415 121 94 LYS H H 7.561 . . 416 121 94 LYS C C 176.395 . . 417 121 94 LYS CA C 57.193 . . 418 121 94 LYS CB C 33.381 . . 419 121 94 LYS N N 117.816 . . 420 122 95 ARG H H 7.585 . . 421 122 95 ARG C C 175.643 . . 422 122 95 ARG CA C 56.260 . . 423 122 95 ARG CB C 30.788 . . 424 122 95 ARG N N 118.579 . . 425 123 96 LEU H H 7.795 . . 426 123 96 LEU C C 176.023 . . 427 123 96 LEU CA C 55.596 . . 428 123 96 LEU CB C 42.675 . . 429 123 96 LEU N N 122.161 . . 430 124 97 THR H H 7.345 . . 431 124 97 THR C C 178.528 . . 432 124 97 THR CA C 62.876 . . 433 124 97 THR CB C 71.448 . . 434 124 97 THR N N 118.240 . . stop_ save_