data_26915 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone Chemical Shift of Spy (Spheroplast protein Y) ; _BMRB_accession_number 26915 _BMRB_flat_file_name bmr26915.str _Entry_type original _Submission_date 2016-10-06 _Accession_date 2016-10-06 _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 He Lichun . . 2 Hiller Sebastian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 126 "13C chemical shifts" 366 "15N chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-05-23 original BMRB . stop_ _Original_release_date 2016-10-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A molecular mechanism of chaperone-client recognition ; _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28138538 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 He Lichun . . 2 Sharpe Timothy . . 3 Mazur Adam . . 4 Hiller Sebastian . . stop_ _Journal_abbreviation 'Sci. Adv.' _Journal_name_full 'Science Advances' _Journal_volume 2 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1601625 _Page_last e1601625 _Year 2016 _Details . 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 $Spy stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_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 138 _Mol_residue_sequence ; ADTTTAAPADAKPMMHHKGK FGPHQDMMFKDLNLTDAQKQ QIREIMKGQRDQMKRPPLEE RRAMHDIITSDTFDKVKAEA QIAKMEEQRKANMLAHMETQ NKIYNILTPEQKKQFNANFE KRLTERPAAKGKMPATAE ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 THR 4 THR 5 THR 6 ALA 7 ALA 8 PRO 9 ALA 10 ASP 11 ALA 12 LYS 13 PRO 14 MET 15 MET 16 HIS 17 HIS 18 LYS 19 GLY 20 LYS 21 PHE 22 GLY 23 PRO 24 HIS 25 GLN 26 ASP 27 MET 28 MET 29 PHE 30 LYS 31 ASP 32 LEU 33 ASN 34 LEU 35 THR 36 ASP 37 ALA 38 GLN 39 LYS 40 GLN 41 GLN 42 ILE 43 ARG 44 GLU 45 ILE 46 MET 47 LYS 48 GLY 49 GLN 50 ARG 51 ASP 52 GLN 53 MET 54 LYS 55 ARG 56 PRO 57 PRO 58 LEU 59 GLU 60 GLU 61 ARG 62 ARG 63 ALA 64 MET 65 HIS 66 ASP 67 ILE 68 ILE 69 THR 70 SER 71 ASP 72 THR 73 PHE 74 ASP 75 LYS 76 VAL 77 LYS 78 ALA 79 GLU 80 ALA 81 GLN 82 ILE 83 ALA 84 LYS 85 MET 86 GLU 87 GLU 88 GLN 89 ARG 90 LYS 91 ALA 92 ASN 93 MET 94 LEU 95 ALA 96 HIS 97 MET 98 GLU 99 THR 100 GLN 101 ASN 102 LYS 103 ILE 104 TYR 105 ASN 106 ILE 107 LEU 108 THR 109 PRO 110 GLU 111 GLN 112 LYS 113 LYS 114 GLN 115 PHE 116 ASN 117 ALA 118 ASN 119 PHE 120 GLU 121 LYS 122 ARG 123 LEU 124 THR 125 GLU 126 ARG 127 PRO 128 ALA 129 ALA 130 LYS 131 GLY 132 LYS 133 MET 134 PRO 135 ALA 136 THR 137 ALA 138 GLU 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 Bacteria . 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 . pET21a 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-99% 13C; U-99% 15N]' 'NaP buffer' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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' 50 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D HNCA' '3D HNCO' 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 _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 ALA H H 8.405 0.002 1 2 1 1 ALA C C 177.395 0.3 1 3 1 1 ALA CA C 51.980 0.3 1 4 1 1 ALA CB C 18.077 0.3 1 5 1 1 ALA N N 125.953 0.033 1 6 2 2 ASP H H 8.066 0.001 1 7 2 2 ASP C C 176.571 0.3 1 8 2 2 ASP CA C 53.919 0.3 1 9 2 2 ASP CB C 40.346 0.3 1 10 2 2 ASP N N 119.680 0.016 1 11 3 3 THR H H 8.005 0.002 1 12 3 3 THR C C 174.887 0.3 1 13 3 3 THR CA C 61.357 0.3 1 14 3 3 THR CB C 68.959 0.3 1 15 3 3 THR N N 114.607 0.015 1 16 4 4 THR H H 8.126 0.001 1 17 4 4 THR C C 174.680 0.3 1 18 4 4 THR CA C 61.645 0.3 1 19 4 4 THR CB C 69.106 0.3 1 20 4 4 THR N N 116.891 0.017 1 21 5 5 THR H H 8.002 0.001 1 22 5 5 THR C C 173.936 0.3 1 23 5 5 THR CA C 61.319 0.3 1 24 5 5 THR CB C 69.106 0.3 1 25 5 5 THR N N 117.236 0.017 1 26 6 6 ALA H H 8.110 0.001 1 27 6 6 ALA C C 176.858 0.3 1 28 6 6 ALA CA C 51.597 0.3 1 29 6 6 ALA CB C 18.280 0.3 1 30 6 6 ALA N N 127.369 0.018 1 31 7 7 ALA H H 8.163 0.001 1 32 7 7 ALA C C 175.570 0.3 1 33 7 7 ALA CA C 49.796 0.3 1 34 7 7 ALA CB C 16.975 0.3 1 35 7 7 ALA N N 125.612 0.018 1 36 9 9 ALA H H 8.284 0.001 1 37 9 9 ALA C C 177.603 0.3 1 38 9 9 ALA CA C 52.133 0.3 1 39 9 9 ALA CB C 18.081 0.3 1 40 9 9 ALA N N 124.370 0.023 1 41 10 10 ASP H H 8.075 0.003 1 42 10 10 ASP C C 175.761 0.3 1 43 10 10 ASP CA C 53.661 0.3 1 44 10 10 ASP CB C 40.273 0.3 1 45 10 10 ASP N N 119.254 0.039 1 46 11 11 ALA H H 7.912 0.003 1 47 11 11 ALA C C 177.324 0.3 1 48 11 11 ALA CA C 51.756 0.3 1 49 11 11 ALA CB C 18.228 0.3 1 50 11 11 ALA N N 124.472 0.021 1 51 12 12 LYS H H 8.099 0.005 1 52 12 12 LYS C C 174.470 0.3 1 53 12 12 LYS CA C 53.864 0.3 1 54 12 12 LYS CB C 31.078 0.3 1 55 12 12 LYS N N 122.309 0.064 1 56 14 14 MET H H 8.302 0.002 1 57 14 14 MET C C 176.107 0.3 1 58 14 14 MET CA C 54.970 0.3 1 59 14 14 MET CB C 31.760 0.3 1 60 14 14 MET N N 120.933 0.065 1 61 15 15 MET H H 8.189 0.010 1 62 15 15 MET C C 175.671 0.3 1 63 15 15 MET CA C 54.925 0.3 1 64 15 15 MET CB C 31.811 0.3 1 65 15 15 MET N N 121.758 0.055 1 66 17 17 HIS H H 8.272 0.007 1 67 17 17 HIS CA C 56.111 0.3 1 68 17 17 HIS CB C 29.379 0.3 1 69 17 17 HIS N N 118.991 0.024 1 70 18 18 LYS H H 8.231 0.024 1 71 18 18 LYS C C 176.921 0.3 1 72 18 18 LYS CA C 55.978 0.3 1 73 18 18 LYS CB C 31.593 0.3 1 74 18 18 LYS N N 123.047 0.072 1 75 19 19 GLY H H 8.285 0.023 1 76 19 19 GLY C C 173.823 0.3 1 77 19 19 GLY CA C 44.678 0.3 1 78 19 19 GLY N N 110.292 0.066 1 79 20 20 LYS H H 7.965 0.004 1 80 20 20 LYS C C 176.161 0.3 1 81 20 20 LYS CA C 55.740 0.3 1 82 20 20 LYS CB C 31.891 0.3 1 83 20 20 LYS N N 121.263 0.022 1 84 21 21 PHE H H 8.235 0.009 1 85 21 21 PHE C C 175.724 0.3 1 86 21 21 PHE CA C 56.767 0.3 1 87 21 21 PHE CB C 38.802 0.3 1 88 21 21 PHE N N 120.635 0.066 1 89 22 22 GLY H H 8.003 0.010 1 90 22 22 GLY C C 171.883 0.3 1 91 22 22 GLY CA C 44.166 0.3 1 92 22 22 GLY N N 110.288 0.100 1 93 26 26 ASP H H 8.246 0.012 1 94 26 26 ASP C C 177.102 0.3 1 95 26 26 ASP CA C 54.546 0.3 1 96 26 26 ASP CB C 40.864 0.3 1 97 26 26 ASP N N 121.004 0.174 1 98 27 27 MET H H 8.218 0.010 1 99 27 27 MET C C 177.200 0.3 1 100 27 27 MET CA C 56.224 0.3 1 101 27 27 MET CB C 40.804 0.3 1 102 27 27 MET N N 121.885 0.083 1 103 28 28 MET H H 8.285 0.013 1 104 28 28 MET C C 176.664 0.3 1 105 28 28 MET CA C 56.530 0.3 1 106 28 28 MET CB C 31.094 0.3 1 107 28 28 MET N N 119.234 0.093 1 108 29 29 PHE H H 7.845 0.006 1 109 29 29 PHE C C 176.097 0.3 1 110 29 29 PHE CA C 56.799 0.3 1 111 29 29 PHE CB C 37.467 0.3 1 112 29 29 PHE N N 116.426 0.025 1 113 30 30 LYS H H 7.389 0.004 1 114 30 30 LYS C C 176.742 0.3 1 115 30 30 LYS CA C 57.857 0.3 1 116 30 30 LYS CB C 31.421 0.3 1 117 30 30 LYS N N 121.153 0.105 1 118 31 31 ASP H H 8.522 0.005 1 119 31 31 ASP C C 175.850 0.3 1 120 31 31 ASP CA C 54.982 0.3 1 121 31 31 ASP CB C 39.132 0.3 1 122 31 31 ASP N N 117.786 0.027 1 123 32 32 LEU H H 7.501 0.007 1 124 32 32 LEU C C 176.602 0.3 1 125 32 32 LEU CA C 54.442 0.3 1 126 32 32 LEU CB C 41.226 0.3 1 127 32 32 LEU N N 117.692 0.025 1 128 33 33 ASN H H 8.524 0.005 1 129 33 33 ASN C C 174.715 0.3 1 130 33 33 ASN CA C 52.857 0.3 1 131 33 33 ASN CB C 35.992 0.3 1 132 33 33 ASN N N 118.931 0.063 1 133 34 34 LEU H H 8.034 0.014 1 134 34 34 LEU C C 178.727 0.3 1 135 34 34 LEU CA C 54.222 0.3 1 136 34 34 LEU CB C 42.017 0.3 1 137 34 34 LEU N N 119.996 0.091 1 138 35 35 THR H H 9.093 0.003 1 139 35 35 THR C C 175.586 0.3 1 140 35 35 THR CA C 60.066 0.3 1 141 35 35 THR CB C 70.460 0.3 1 142 35 35 THR N N 114.805 0.026 1 143 36 36 ASP H H 8.927 0.005 1 144 36 36 ASP C C 179.024 0.3 1 145 36 36 ASP CA C 57.688 0.3 1 146 36 36 ASP CB C 39.015 0.3 1 147 36 36 ASP N N 121.957 0.020 1 148 37 37 ALA H H 8.316 0.006 1 149 37 37 ALA C C 181.165 0.3 1 150 37 37 ALA CA C 54.580 0.3 1 151 37 37 ALA CB C 16.982 0.3 1 152 37 37 ALA N N 122.634 0.034 1 153 38 38 GLN H H 7.815 0.003 1 154 38 38 GLN C C 178.712 0.3 1 155 38 38 GLN CA C 58.511 0.3 1 156 38 38 GLN CB C 29.331 0.3 1 157 38 38 GLN N N 119.203 0.028 1 158 39 39 LYS H H 8.445 0.005 1 159 39 39 LYS C C 179.520 0.3 1 160 39 39 LYS CA C 60.251 0.3 1 161 39 39 LYS CB C 30.980 0.3 1 162 39 39 LYS N N 119.037 0.017 1 163 40 40 GLN H H 7.796 0.011 1 164 40 40 GLN C C 178.180 0.3 1 165 40 40 GLN CA C 58.359 0.3 1 166 40 40 GLN CB C 26.705 0.3 1 167 40 40 GLN N N 119.665 0.143 1 168 41 41 GLN H H 7.789 0.005 1 169 41 41 GLN C C 179.430 0.3 1 170 41 41 GLN CA C 58.624 0.3 1 171 41 41 GLN CB C 28.063 0.3 1 172 41 41 GLN N N 120.240 0.052 1 173 42 42 ILE H H 8.415 0.005 1 174 42 42 ILE C C 177.227 0.3 1 175 42 42 ILE CA C 65.598 0.3 1 176 42 42 ILE CB C 36.669 0.3 1 177 42 42 ILE N N 120.656 0.022 1 178 43 43 ARG H H 7.782 0.009 1 179 43 43 ARG C C 179.415 0.3 1 180 43 43 ARG CA C 59.459 0.3 1 181 43 43 ARG CB C 28.621 0.3 1 182 43 43 ARG N N 120.242 0.034 1 183 44 44 GLU H H 7.588 0.008 1 184 44 44 GLU C C 179.747 0.3 1 185 44 44 GLU CA C 58.525 0.3 1 186 44 44 GLU CB C 28.146 0.3 1 187 44 44 GLU N N 119.020 0.038 1 188 45 45 ILE H H 8.131 0.007 1 189 45 45 ILE C C 179.142 0.3 1 190 45 45 ILE CA C 64.546 0.3 1 191 45 45 ILE CB C 37.478 0.3 1 192 45 45 ILE N N 123.087 0.046 1 193 46 46 MET H H 8.359 0.016 1 194 46 46 MET C C 178.500 0.3 1 195 46 46 MET CA C 56.682 0.3 1 196 46 46 MET CB C 30.169 0.3 1 197 46 46 MET N N 117.999 0.118 1 198 47 47 LYS H H 7.728 0.022 1 199 47 47 LYS C C 178.060 0.3 1 200 47 47 LYS CA C 58.525 0.3 1 201 47 47 LYS CB C 30.980 0.3 1 202 47 47 LYS N N 121.604 0.056 1 203 48 48 GLY H H 7.820 0.010 1 204 48 48 GLY C C 174.916 0.3 1 205 48 48 GLY CA C 45.418 0.3 1 206 48 48 GLY N N 106.844 0.060 1 207 49 49 GLN H H 7.486 0.005 1 208 49 49 GLN C C 176.868 0.3 1 209 49 49 GLN CA C 56.047 0.3 1 210 49 49 GLN CB C 28.105 0.3 1 211 49 49 GLN N N 120.381 0.019 1 212 50 50 ARG H H 8.053 0.007 1 213 50 50 ARG C C 177.126 0.3 1 214 50 50 ARG CA C 56.942 0.3 1 215 50 50 ARG CB C 29.328 0.3 1 216 50 50 ARG N N 122.181 0.092 1 217 51 51 ASP H H 8.170 0.023 1 218 51 51 ASP C C 176.709 0.3 1 219 51 51 ASP CA C 54.771 0.3 1 220 51 51 ASP CB C 40.092 0.3 1 221 51 51 ASP N N 119.908 0.210 1 222 52 52 GLN H H 7.880 0.046 1 223 52 52 GLN C C 176.086 0.3 1 224 52 52 GLN CA C 55.361 0.3 1 225 52 52 GLN CB C 28.578 0.3 1 226 52 52 GLN N N 118.884 0.202 1 227 53 53 MET H H 7.826 0.027 1 228 53 53 MET C C 175.920 0.3 1 229 53 53 MET CA C 55.250 0.3 1 230 53 53 MET CB C 31.570 0.3 1 231 53 53 MET N N 120.526 0.158 1 232 54 54 LYS H H 8.353 0.020 1 233 54 54 LYS C C 176.348 0.3 1 234 54 54 LYS CA C 55.412 0.3 1 235 54 54 LYS CB C 32.035 0.3 1 236 54 54 LYS N N 123.634 0.034 1 237 55 55 ARG H H 8.254 0.008 1 238 55 55 ARG C C 173.758 0.3 1 239 55 55 ARG CA C 53.215 0.3 1 240 55 55 ARG CB C 28.945 0.3 1 241 55 55 ARG N N 123.446 0.030 1 242 58 58 LEU H H 8.562 0.029 1 243 58 58 LEU C C 178.414 0.3 1 244 58 58 LEU CA C 57.212 0.3 1 245 58 58 LEU CB C 40.784 0.3 1 246 58 58 LEU N N 124.193 0.215 1 247 59 59 GLU H H 8.923 0.068 1 248 59 59 GLU C C 178.634 0.3 1 249 59 59 GLU CA C 58.592 0.3 1 250 59 59 GLU CB C 28.032 0.3 1 251 59 59 GLU N N 118.169 0.233 1 252 60 60 GLU H H 7.723 0.011 1 253 60 60 GLU C C 178.308 0.3 1 254 60 60 GLU CA C 58.057 0.3 1 255 60 60 GLU CB C 28.749 0.3 1 256 60 60 GLU N N 121.222 0.206 1 257 61 61 ARG H H 7.854 0.019 1 258 61 61 ARG C C 179.899 0.3 1 259 61 61 ARG CA C 58.852 0.3 1 260 61 61 ARG CB C 29.050 0.3 1 261 61 61 ARG N N 119.982 0.102 1 262 62 62 ARG H H 8.442 0.007 1 263 62 62 ARG C C 177.384 0.3 1 264 62 62 ARG CA C 59.106 0.3 1 265 62 62 ARG CB C 28.430 0.3 1 266 62 62 ARG N N 120.129 0.065 1 267 63 63 ALA H H 7.768 0.017 1 268 63 63 ALA C C 180.962 0.3 1 269 63 63 ALA CA C 54.678 0.3 1 270 63 63 ALA CB C 16.797 0.3 1 271 63 63 ALA N N 122.400 0.031 1 272 64 64 MET H H 7.824 0.009 1 273 64 64 MET C C 177.548 0.3 1 274 64 64 MET CA C 57.979 0.3 1 275 64 64 MET CB C 31.337 0.3 1 276 64 64 MET N N 116.241 0.066 1 277 65 65 HIS H H 7.678 0.018 1 278 65 65 HIS CA C 59.345 0.3 1 279 65 65 HIS CB C 29.288 0.3 1 280 65 65 HIS N N 120.559 0.107 1 281 66 66 ASP H H 8.271 0.005 1 282 66 66 ASP C C 178.086 0.3 1 283 66 66 ASP CA C 56.490 0.3 1 284 66 66 ASP CB C 39.309 0.3 1 285 66 66 ASP N N 120.575 0.056 1 286 67 67 ILE H H 7.220 0.009 1 287 67 67 ILE C C 178.921 0.3 1 288 67 67 ILE CA C 63.459 0.3 1 289 67 67 ILE CB C 37.079 0.3 1 290 67 67 ILE N N 119.658 0.028 1 291 68 68 ILE H H 7.747 0.010 1 292 68 68 ILE C C 175.649 0.3 1 293 68 68 ILE CA C 65.114 0.3 1 294 68 68 ILE CB C 37.062 0.3 1 295 68 68 ILE N N 118.926 0.058 1 296 69 69 THR H H 7.190 0.007 1 297 69 69 THR C C 174.300 0.3 1 298 69 69 THR CA C 60.019 0.3 1 299 69 69 THR CB C 68.233 0.3 1 300 69 69 THR N N 105.467 0.125 1 301 70 70 SER H H 6.497 0.005 1 302 70 70 SER C C 174.597 0.3 1 303 70 70 SER CA C 57.820 0.3 1 304 70 70 SER CB C 63.580 0.3 1 305 70 70 SER N N 116.335 0.034 1 306 71 71 ASP H H 8.677 0.002 1 307 71 71 ASP C C 176.336 0.3 1 308 71 71 ASP CA C 56.395 0.3 1 309 71 71 ASP CB C 39.678 0.3 1 310 71 71 ASP N N 124.567 0.037 1 311 72 72 THR H H 7.521 0.002 1 312 72 72 THR C C 173.278 0.3 1 313 72 72 THR CA C 59.599 0.3 1 314 72 72 THR CB C 70.489 0.3 1 315 72 72 THR N N 111.156 0.033 1 316 73 73 PHE H H 8.796 0.005 1 317 73 73 PHE C C 173.766 0.3 1 318 73 73 PHE CA C 57.933 0.3 1 319 73 73 PHE CB C 38.130 0.3 1 320 73 73 PHE N N 126.709 0.052 1 321 74 74 ASP H H 7.916 0.008 1 322 74 74 ASP C C 174.347 0.3 1 323 74 74 ASP CA C 51.338 0.3 1 324 74 74 ASP CB C 40.052 0.3 1 325 74 74 ASP N N 130.601 0.025 1 326 75 75 LYS H H 8.067 0.003 1 327 75 75 LYS C C 177.618 0.3 1 328 75 75 LYS CA C 59.080 0.3 1 329 75 75 LYS CB C 31.740 0.3 1 330 75 75 LYS N N 125.371 0.021 1 331 76 76 VAL H H 7.590 0.002 1 332 76 76 VAL C C 179.619 0.3 1 333 76 76 VAL CA C 65.406 0.3 1 334 76 76 VAL CB C 30.269 0.3 1 335 76 76 VAL N N 119.801 0.018 1 336 77 77 LYS H H 7.425 0.003 1 337 77 77 LYS C C 179.841 0.3 1 338 77 77 LYS CA C 58.506 0.3 1 339 77 77 LYS CB C 31.496 0.3 1 340 77 77 LYS N N 122.218 0.016 1 341 78 78 ALA H H 8.132 0.001 1 342 78 78 ALA C C 178.993 0.3 1 343 78 78 ALA CA C 55.165 0.3 1 344 78 78 ALA CB C 18.081 0.3 1 345 78 78 ALA N N 122.026 0.017 1 346 79 79 GLU H H 8.579 0.002 1 347 79 79 GLU C C 179.148 0.3 1 348 79 79 GLU CA C 59.922 0.3 1 349 79 79 GLU CB C 28.474 0.3 1 350 79 79 GLU N N 117.902 0.019 1 351 80 80 ALA H H 7.664 0.004 1 352 80 80 ALA C C 180.510 0.3 1 353 80 80 ALA CA C 54.349 0.3 1 354 80 80 ALA CB C 16.855 0.3 1 355 80 80 ALA N N 122.096 0.026 1 356 81 81 GLN H H 7.798 0.004 1 357 81 81 GLN C C 178.636 0.3 1 358 81 81 GLN CA C 57.502 0.3 1 359 81 81 GLN CB C 26.717 0.3 1 360 81 81 GLN N N 119.653 0.045 1 361 82 82 ILE H H 8.324 0.003 1 362 82 82 ILE CA C 64.673 0.3 1 363 82 82 ILE CB C 37.319 0.3 1 364 82 82 ILE N N 121.092 0.014 1 365 83 83 ALA H H 8.471 0.002 1 366 83 83 ALA N N 125.064 0.027 1 367 84 84 LYS H H 7.376 0.011 1 368 84 84 LYS C C 179.164 0.3 1 369 84 84 LYS CA C 58.711 0.3 1 370 84 84 LYS CB C 31.184 0.3 1 371 84 84 LYS N N 118.893 0.030 1 372 85 85 MET H H 7.948 0.006 1 373 85 85 MET C C 175.439 0.3 1 374 85 85 MET CA C 55.664 0.3 1 375 85 85 MET CB C 32.128 0.3 1 376 85 85 MET N N 121.668 0.020 1 377 86 86 GLU H H 8.018 0.002 1 378 86 86 GLU C C 174.617 0.3 1 379 86 86 GLU CA C 52.135 0.3 1 380 86 86 GLU CB C 33.064 0.3 1 381 86 86 GLU N N 121.930 0.017 1 382 88 88 GLN H H 7.768 0.005 1 383 88 88 GLN C C 177.880 0.3 1 384 88 88 GLN CA C 58.093 0.3 1 385 88 88 GLN CB C 27.503 0.3 1 386 88 88 GLN N N 119.689 0.045 1 387 89 89 ARG H H 8.021 0.010 1 388 89 89 ARG C C 179.430 0.3 1 389 89 89 ARG CA C 59.383 0.3 1 390 89 89 ARG CB C 29.263 0.3 1 391 89 89 ARG N N 120.677 0.060 1 392 90 90 LYS H H 8.375 0.009 1 393 90 90 LYS C C 178.383 0.3 1 394 90 90 LYS CA C 59.932 0.3 1 395 90 90 LYS CB C 30.685 0.3 1 396 90 90 LYS N N 120.082 0.025 1 397 91 91 ALA H H 7.682 0.009 1 398 91 91 ALA C C 181.181 0.3 1 399 91 91 ALA CA C 54.564 0.3 1 400 91 91 ALA CB C 16.902 0.3 1 401 91 91 ALA N N 121.934 0.047 1 402 92 92 ASN H H 8.276 0.012 1 403 92 92 ASN C C 178.194 0.3 1 404 92 92 ASN CA C 55.423 0.3 1 405 92 92 ASN CB C 37.297 0.3 1 406 92 92 ASN N N 118.966 0.055 1 407 93 93 MET H H 8.459 0.004 1 408 93 93 MET C C 178.461 0.3 1 409 93 93 MET CA C 58.209 0.3 1 410 93 93 MET CB C 31.803 0.3 1 411 93 93 MET N N 121.527 0.030 1 412 94 94 LEU H H 8.310 0.006 1 413 94 94 LEU C C 178.929 0.3 1 414 94 94 LEU CA C 58.138 0.3 1 415 94 94 LEU CB C 40.636 0.3 1 416 94 94 LEU N N 122.613 0.027 1 417 95 95 ALA H H 7.663 0.051 1 418 95 95 ALA C C 180.571 0.3 1 419 95 95 ALA CA C 54.374 0.3 1 420 95 95 ALA CB C 17.123 0.3 1 421 95 95 ALA N N 120.879 0.161 1 422 96 96 HIS H H 8.130 0.008 1 423 96 96 HIS CA C 59.209 0.3 1 424 96 96 HIS CB C 29.681 0.3 1 425 96 96 HIS N N 120.148 0.088 1 426 97 97 MET H H 8.374 0.009 1 427 97 97 MET C C 177.196 0.3 1 428 97 97 MET CA C 59.282 0.3 1 429 97 97 MET CB C 32.823 0.3 1 430 97 97 MET N N 118.765 0.042 1 431 98 98 GLU H H 8.070 0.017 1 432 98 98 GLU C C 178.915 0.3 1 433 98 98 GLU CA C 59.080 0.3 1 434 98 98 GLU CB C 28.063 0.3 1 435 98 98 GLU N N 120.338 0.038 1 436 99 99 THR H H 7.944 0.009 1 437 99 99 THR CA C 66.518 0.3 1 438 99 99 THR CB C 67.770 0.3 1 439 99 99 THR N N 117.110 0.097 1 440 100 100 GLN H H 8.006 0.008 1 441 100 100 GLN C C 177.708 0.3 1 442 100 100 GLN CA C 58.662 0.3 1 443 100 100 GLN CB C 27.998 0.3 1 444 100 100 GLN N N 119.190 0.051 1 445 101 101 ASN H H 7.953 0.008 1 446 101 101 ASN C C 177.516 0.3 1 447 101 101 ASN CA C 56.347 0.3 1 448 101 101 ASN CB C 40.341 0.3 1 449 101 101 ASN N N 118.693 0.029 1 450 102 102 LYS H H 8.091 0.012 1 451 102 102 LYS C C 179.493 0.3 1 452 102 102 LYS CA C 59.483 0.3 1 453 102 102 LYS CB C 31.765 0.3 1 454 102 102 LYS N N 121.568 0.065 1 455 103 103 ILE H H 7.821 0.005 1 456 103 103 ILE C C 177.226 0.3 1 457 103 103 ILE CA C 64.772 0.3 1 458 103 103 ILE CB C 36.478 0.3 1 459 103 103 ILE N N 118.791 0.020 1 460 104 104 TYR H H 8.299 0.010 1 461 104 104 TYR C C 176.410 0.3 1 462 104 104 TYR CA C 61.095 0.3 1 463 104 104 TYR CB C 37.304 0.3 1 464 104 104 TYR N N 120.890 0.132 1 465 105 105 ASN H H 7.275 0.006 1 466 105 105 ASN C C 176.624 0.3 1 467 105 105 ASN CA C 55.268 0.3 1 468 105 105 ASN CB C 39.283 0.3 1 469 105 105 ASN N N 110.049 0.031 1 470 106 106 ILE H H 7.604 0.006 1 471 106 106 ILE C C 176.639 0.3 1 472 106 106 ILE CA C 60.829 0.3 1 473 106 106 ILE CB C 37.036 0.3 1 474 106 106 ILE N N 116.643 0.109 1 475 107 107 LEU H H 7.028 0.004 1 476 107 107 LEU C C 177.571 0.3 1 477 107 107 LEU CA C 53.736 0.3 1 478 107 107 LEU CB C 39.651 0.3 1 479 107 107 LEU N N 122.801 0.028 1 480 108 108 THR H H 8.970 0.005 1 481 108 108 THR C C 173.691 0.3 1 482 108 108 THR CA C 59.932 0.3 1 483 108 108 THR CB C 67.466 0.3 1 484 108 108 THR N N 113.407 0.021 1 485 110 110 GLU H H 8.552 0.006 1 486 110 110 GLU C C 179.657 0.3 1 487 110 110 GLU CA C 59.371 0.3 1 488 110 110 GLU CB C 28.032 0.3 1 489 110 110 GLU N N 117.554 0.021 1 490 111 111 GLN H H 7.571 0.003 1 491 111 111 GLN C C 179.009 0.3 1 492 111 111 GLN CA C 57.823 0.3 1 493 111 111 GLN CB C 29.064 0.3 1 494 111 111 GLN N N 121.128 0.017 1 495 112 112 LYS H H 8.830 0.005 1 496 112 112 LYS C C 179.017 0.3 1 497 112 112 LYS CA C 60.427 0.3 1 498 112 112 LYS CB C 31.644 0.3 1 499 112 112 LYS N N 121.026 0.017 1 500 113 113 LYS H H 7.609 0.008 1 501 113 113 LYS C C 179.993 0.3 1 502 113 113 LYS CA C 59.215 0.3 1 503 113 113 LYS CB C 31.128 0.3 1 504 113 113 LYS N N 118.747 0.048 1 505 114 114 GLN H H 7.576 0.007 1 506 114 114 GLN C C 177.618 0.3 1 507 114 114 GLN CA C 57.835 0.3 1 508 114 114 GLN CB C 27.516 0.3 1 509 114 114 GLN N N 121.115 0.030 1 510 115 115 PHE H H 8.989 0.006 1 511 115 115 PHE C C 178.743 0.3 1 512 115 115 PHE CA C 61.315 0.3 1 513 115 115 PHE CB C 38.827 0.3 1 514 115 115 PHE N N 122.916 0.028 1 515 116 116 ASN H H 8.673 0.012 1 516 116 116 ASN C C 177.393 0.3 1 517 116 116 ASN CA C 56.527 0.3 1 518 116 116 ASN CB C 37.761 0.3 1 519 116 116 ASN N N 118.647 0.053 1 520 117 117 ALA H H 8.271 0.007 1 521 117 117 ALA C C 180.681 0.3 1 522 117 117 ALA CA C 54.656 0.3 1 523 117 117 ALA CB C 16.774 0.3 1 524 117 117 ALA N N 124.896 0.025 1 525 118 118 ASN H H 8.447 0.007 1 526 118 118 ASN C C 177.239 0.3 1 527 118 118 ASN CA C 54.691 0.3 1 528 118 118 ASN CB C 36.742 0.3 1 529 118 118 ASN N N 118.876 0.051 1 530 119 119 PHE H H 7.574 0.009 1 531 119 119 PHE C C 176.580 0.3 1 532 119 119 PHE CA C 60.590 0.3 1 533 119 119 PHE CB C 37.772 0.3 1 534 119 119 PHE N N 121.837 0.043 1 535 120 120 GLU H H 7.800 0.008 1 536 120 120 GLU C C 179.227 0.3 1 537 120 120 GLU CA C 57.941 0.3 1 538 120 120 GLU CB C 28.032 0.3 1 539 120 120 GLU N N 117.988 0.028 1 540 121 121 LYS H H 7.675 0.003 1 541 121 121 LYS C C 178.337 0.3 1 542 121 121 LYS CA C 57.950 0.3 1 543 121 121 LYS CB C 31.078 0.3 1 544 121 121 LYS N N 119.090 0.027 1 545 122 122 ARG H H 7.464 0.019 1 546 122 122 ARG C C 177.836 0.3 1 547 122 122 ARG CA C 57.038 0.3 1 548 122 122 ARG CB C 28.621 0.3 1 549 122 122 ARG N N 118.708 0.081 1 550 123 123 LEU H H 7.351 0.013 1 551 123 123 LEU C C 177.937 0.3 1 552 123 123 LEU CA C 55.740 0.3 1 553 123 123 LEU CB C 40.679 0.3 1 554 123 123 LEU N N 119.603 0.027 1 555 124 124 THR H H 7.338 0.011 1 556 124 124 THR C C 174.444 0.3 1 557 124 124 THR CA C 61.388 0.3 1 558 124 124 THR CB C 69.085 0.3 1 559 124 124 THR N N 110.491 0.241 1 560 125 125 GLU H H 7.744 0.041 1 561 125 125 GLU C C 176.038 0.3 1 562 125 125 GLU CA C 56.044 0.3 1 563 125 125 GLU CB C 29.240 0.3 1 564 125 125 GLU N N 123.518 0.026 1 565 126 126 ARG H H 8.185 0.016 1 566 126 126 ARG C C 174.117 0.3 1 567 126 126 ARG CA C 53.291 0.3 1 568 126 126 ARG CB C 29.026 0.3 1 569 126 126 ARG N N 123.699 0.139 1 570 128 128 ALA H H 8.248 0.002 1 571 128 128 ALA C C 177.496 0.3 1 572 128 128 ALA CA C 51.751 0.3 1 573 128 128 ALA CB C 18.209 0.3 1 574 128 128 ALA N N 124.654 0.059 1 575 129 129 ALA H H 8.125 0.003 1 576 129 129 ALA C C 177.642 0.3 1 577 129 129 ALA CA C 51.800 0.3 1 578 129 129 ALA CB C 18.206 0.3 1 579 129 129 ALA N N 123.867 0.026 1 580 130 130 LYS H H 8.143 0.002 1 581 130 130 LYS C C 177.055 0.3 1 582 130 130 LYS CA C 55.836 0.3 1 583 130 130 LYS CB C 31.799 0.3 1 584 130 130 LYS N N 121.093 0.021 1 585 131 131 GLY H H 8.215 0.005 1 586 131 131 GLY C C 173.607 0.3 1 587 131 131 GLY CA C 44.500 0.3 1 588 131 131 GLY N N 110.321 0.041 1 589 132 132 LYS H H 8.012 0.004 1 590 132 132 LYS C C 176.425 0.3 1 591 132 132 LYS CA C 55.425 0.3 1 592 132 132 LYS CB C 31.961 0.3 1 593 132 132 LYS N N 121.235 0.020 1 594 133 133 MET H H 8.280 0.007 1 595 133 133 MET C C 174.211 0.3 1 596 133 133 MET CA C 52.706 0.3 1 597 133 133 MET CB C 31.520 0.3 1 598 133 133 MET N N 123.605 0.052 1 599 135 135 ALA H H 8.314 0.001 1 600 135 135 ALA C C 177.790 0.3 1 601 135 135 ALA CA C 51.980 0.3 1 602 135 135 ALA CB C 18.228 0.3 1 603 135 135 ALA N N 124.696 0.039 1 604 136 136 THR H H 7.894 0.008 1 605 136 136 THR C C 173.905 0.3 1 606 136 136 THR CA C 60.977 0.3 1 607 136 136 THR CB C 69.327 0.3 1 608 136 136 THR N N 113.438 0.076 1 609 137 137 ALA H H 8.161 0.004 1 610 137 137 ALA C C 176.446 0.3 1 611 137 137 ALA CA C 51.847 0.3 1 612 137 137 ALA CB C 18.366 0.3 1 613 137 137 ALA N N 127.111 0.045 1 614 138 138 GLU H H 7.795 0.003 1 615 138 138 GLU C C 181.040 0.3 1 616 138 138 GLU CA C 57.410 0.3 1 617 138 138 GLU CB C 30.169 0.3 1 618 138 138 GLU N N 125.940 0.031 1 stop_ save_