data_27276 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of SGTA N-terminal domain including linker residues ; _BMRB_accession_number 27276 _BMRB_flat_file_name bmr27276.str _Entry_type original _Submission_date 2017-10-05 _Accession_date 2017-10-05 _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 'Martinez Lumbreras' Santiago . . 2 Krysztofinska Ewelina M. . 3 Isaacson Rivka L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 94 "13C chemical shifts" 246 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-08-16 update BMRB 'update entry citation' 2018-06-19 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27272 'SGTA C-terminal domain' 27275 'SGTA TPR_C-terminal(deltaQ) domains' stop_ _Original_release_date 2017-10-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural complexity of the co-chaperone SGTA: a conserved C-terminal region is implicated in dimerization and substrate quality control ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29996828 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martinez-Lumbreras Santiago . . 2 Krysztofinska Ewelina M. . 3 Thapaliya Arjun . . 4 Spilotros Alessandro . . 5 Matak-Vinkovic Dijana . . 6 Salvadori Enrico . . 7 Roboti Peristera . . 8 Nyathi Yvonne . . 9 Muench Janina H. . 10 Roessler Maxie M. . 11 Svergun Dmitri I. . 12 High Stephen . . 13 Isaacson Rivka L. . stop_ _Journal_abbreviation 'BMC Biol.' _Journal_name_full 'BMC biology' _Journal_volume 16 _Journal_issue 1 _Journal_ISSN 1741-7007 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 76 _Page_last 76 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name SGTA_Nter-linker _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SGTA_Nter-linker $SGTA_Nter_linker 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_SGTA_Nter_linker _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SGTA_Nter_linker _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; GSMDNKKRLAYAIIQFLHDQ LRHGGLSSDAQESLEVAIQC LETAFGVTVEDSDLALPQTL PEIFEAAATGKEMPQDLRSP ARTPPSEE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 ASP 5 3 ASN 6 4 LYS 7 5 LYS 8 6 ARG 9 7 LEU 10 8 ALA 11 9 TYR 12 10 ALA 13 11 ILE 14 12 ILE 15 13 GLN 16 14 PHE 17 15 LEU 18 16 HIS 19 17 ASP 20 18 GLN 21 19 LEU 22 20 ARG 23 21 HIS 24 22 GLY 25 23 GLY 26 24 LEU 27 25 SER 28 26 SER 29 27 ASP 30 28 ALA 31 29 GLN 32 30 GLU 33 31 SER 34 32 LEU 35 33 GLU 36 34 VAL 37 35 ALA 38 36 ILE 39 37 GLN 40 38 CYS 41 39 LEU 42 40 GLU 43 41 THR 44 42 ALA 45 43 PHE 46 44 GLY 47 45 VAL 48 46 THR 49 47 VAL 50 48 GLU 51 49 ASP 52 50 SER 53 51 ASP 54 52 LEU 55 53 ALA 56 54 LEU 57 55 PRO 58 56 GLN 59 57 THR 60 58 LEU 61 59 PRO 62 60 GLU 63 61 ILE 64 62 PHE 65 63 GLU 66 64 ALA 67 65 ALA 68 66 ALA 69 67 THR 70 68 GLY 71 69 LYS 72 70 GLU 73 71 MET 74 72 PRO 75 73 GLN 76 74 ASP 77 75 LEU 78 76 ARG 79 77 SER 80 78 PRO 81 79 ALA 82 80 ARG 83 81 THR 84 82 PRO 85 83 PRO 86 84 SER 87 85 GLU 88 86 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 $SGTA_Nter_linker Human 9606 Eukaryota Metazoa Homo sapiens 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 $SGTA_Nter_linker 'recombinant technology' . Escherichia coli BL21 pET28_Txr_6xH_TEV 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 $SGTA_Nter_linker 800 uM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TCEP 250 uM '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 collection stop_ _Details . save_ 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_CCPN_Analysis _Saveframe_category software _Name CCPN_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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' 130 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HN(CA)CO' 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 SGTA_Nter-linker _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 3 MET H H 8.656 0.002 1 2 1 3 MET C C 175.976 0.006 1 3 1 3 MET CA C 55.824 0.007 1 4 1 3 MET CB C 32.947 0.010 1 5 1 3 MET N N 122.906 0.036 1 6 2 4 ASP H H 8.231 0.001 1 7 2 4 ASP C C 177.214 0.017 1 8 2 4 ASP CA C 54.657 0.039 1 9 2 4 ASP CB C 41.396 0.070 1 10 2 4 ASP N N 121.935 0.040 1 11 3 5 ASN H H 8.813 0.001 1 12 3 5 ASN HD21 H 7.998 0.000 1 13 3 5 ASN HD22 H 6.949 0.000 1 14 3 5 ASN C C 177.728 0.006 1 15 3 5 ASN CA C 55.829 0.001 1 16 3 5 ASN CB C 38.199 0.020 1 17 3 5 ASN N N 121.906 0.027 1 18 3 5 ASN ND2 N 112.516 0.001 1 19 4 6 LYS H H 8.469 0.001 1 20 4 6 LYS C C 178.193 0.027 1 21 4 6 LYS CA C 60.464 0.024 1 22 4 6 LYS CB C 31.941 0.249 1 23 4 6 LYS N N 124.135 0.023 1 24 5 7 LYS H H 7.871 0.001 1 25 5 7 LYS C C 178.926 0.008 1 26 5 7 LYS CA C 60.476 0.019 1 27 5 7 LYS CB C 32.795 0.033 1 28 5 7 LYS N N 119.469 0.015 1 29 6 8 ARG H H 8.200 0.001 1 30 6 8 ARG C C 178.928 0.003 1 31 6 8 ARG CA C 60.961 0.070 1 32 6 8 ARG CB C 30.562 0.021 1 33 6 8 ARG N N 117.127 0.015 1 34 7 9 LEU H H 8.021 0.001 1 35 7 9 LEU C C 177.468 0.016 1 36 7 9 LEU CA C 57.544 0.015 1 37 7 9 LEU CB C 39.409 0.067 1 38 7 9 LEU N N 124.769 0.012 1 39 8 10 ALA H H 8.064 0.002 1 40 8 10 ALA C C 179.086 0.003 1 41 8 10 ALA CA C 55.854 0.020 1 42 8 10 ALA CB C 17.656 0.036 1 43 8 10 ALA N N 122.113 0.090 1 44 9 11 TYR H H 8.413 0.002 1 45 9 11 TYR C C 176.059 0.000 1 46 9 11 TYR CA C 62.769 0.083 1 47 9 11 TYR CB C 38.850 0.007 1 48 9 11 TYR N N 117.814 0.017 1 49 10 12 ALA H H 8.063 0.002 1 50 10 12 ALA C C 181.689 0.006 1 51 10 12 ALA CA C 55.261 0.003 1 52 10 12 ALA CB C 18.904 0.007 1 53 10 12 ALA N N 122.327 0.074 1 54 11 13 ILE H H 8.562 0.003 1 55 11 13 ILE C C 177.180 0.005 1 56 11 13 ILE CA C 66.447 0.042 1 57 11 13 ILE CB C 38.190 0.015 1 58 11 13 ILE N N 120.260 0.035 1 59 12 14 ILE H H 8.480 0.002 1 60 12 14 ILE C C 177.814 0.034 1 61 12 14 ILE CA C 66.981 0.054 1 62 12 14 ILE CB C 38.182 0.029 1 63 12 14 ILE N N 121.705 0.020 1 64 13 15 GLN H H 8.762 0.001 1 65 13 15 GLN HE21 H 6.943 0.000 1 66 13 15 GLN HE22 H 6.900 0.000 1 67 13 15 GLN C C 178.672 0.009 1 68 13 15 GLN CA C 59.345 0.006 1 69 13 15 GLN CB C 28.406 0.076 1 70 13 15 GLN N N 120.284 0.010 1 71 13 15 GLN NE2 N 112.863 0.001 1 72 14 16 PHE H H 7.732 0.003 1 73 14 16 PHE C C 177.012 0.007 1 74 14 16 PHE CA C 60.014 0.020 1 75 14 16 PHE CB C 39.276 0.045 1 76 14 16 PHE N N 121.760 0.028 1 77 15 17 LEU H H 8.621 0.001 1 78 15 17 LEU C C 178.879 0.013 1 79 15 17 LEU CA C 58.186 0.010 1 80 15 17 LEU CB C 40.707 0.019 1 81 15 17 LEU N N 119.753 0.022 1 82 16 18 HIS H H 8.815 0.002 1 83 16 18 HIS C C 177.725 0.022 1 84 16 18 HIS CA C 60.519 0.017 1 85 16 18 HIS CB C 29.397 0.003 1 86 16 18 HIS N N 119.272 0.028 1 87 17 19 ASP H H 8.383 0.004 1 88 17 19 ASP C C 179.095 0.006 1 89 17 19 ASP CA C 58.016 0.120 1 90 17 19 ASP CB C 41.316 0.080 1 91 17 19 ASP N N 121.225 0.056 1 92 18 20 GLN H H 8.160 0.001 1 93 18 20 GLN HE21 H 7.237 0.000 1 94 18 20 GLN HE22 H 7.118 0.000 1 95 18 20 GLN C C 178.562 0.002 1 96 18 20 GLN CA C 57.592 0.058 1 97 18 20 GLN CB C 28.333 0.022 1 98 18 20 GLN N N 118.834 0.018 1 99 18 20 GLN NE2 N 115.948 0.000 1 100 19 21 LEU H H 8.029 0.002 1 101 19 21 LEU C C 177.934 0.011 1 102 19 21 LEU CA C 58.378 0.075 1 103 19 21 LEU CB C 42.222 0.048 1 104 19 21 LEU N N 121.676 0.039 1 105 20 22 ARG H H 7.450 0.002 1 106 20 22 ARG C C 178.489 0.010 1 107 20 22 ARG CA C 57.483 0.105 1 108 20 22 ARG CB C 30.681 0.000 1 109 20 22 ARG N N 115.186 0.007 1 110 21 23 HIS H H 8.303 0.001 1 111 21 23 HIS C C 176.145 0.013 1 112 21 23 HIS CA C 55.762 0.064 1 113 21 23 HIS CB C 30.169 0.000 1 114 21 23 HIS N N 114.758 0.012 1 115 22 24 GLY H H 8.115 0.001 1 116 22 24 GLY C C 174.378 0.007 1 117 22 24 GLY CA C 45.964 0.060 1 118 22 24 GLY N N 108.885 0.020 1 119 23 25 GLY H H 8.589 0.001 1 120 23 25 GLY C C 175.213 0.037 1 121 23 25 GLY CA C 46.419 0.016 1 122 23 25 GLY N N 110.757 0.004 1 123 24 26 LEU H H 8.276 0.001 1 124 24 26 LEU C C 177.884 0.013 1 125 24 26 LEU CA C 54.105 0.005 1 126 24 26 LEU CB C 42.982 0.020 1 127 24 26 LEU N N 120.275 0.023 1 128 25 27 SER H H 8.685 0.001 1 129 25 27 SER C C 175.131 0.004 1 130 25 27 SER CA C 57.749 0.089 1 131 25 27 SER CB C 64.624 0.003 1 132 25 27 SER N N 118.095 0.010 1 133 26 28 SER H H 9.047 0.000 1 134 26 28 SER C C 177.000 0.000 1 135 26 28 SER CA C 62.273 0.010 1 136 26 28 SER N N 118.086 0.010 1 137 27 29 ASP H H 8.429 0.001 1 138 27 29 ASP C C 178.560 0.012 1 139 27 29 ASP CA C 57.007 0.033 1 140 27 29 ASP CB C 40.072 0.019 1 141 27 29 ASP N N 120.931 0.023 1 142 28 30 ALA H H 7.766 0.002 1 143 28 30 ALA C C 179.415 0.016 1 144 28 30 ALA CA C 55.294 0.022 1 145 28 30 ALA CB C 19.392 0.049 1 146 28 30 ALA N N 125.368 0.017 1 147 29 31 GLN H H 8.488 0.002 1 148 29 31 GLN HE21 H 7.244 0.000 1 149 29 31 GLN HE22 H 6.792 0.000 1 150 29 31 GLN C C 177.896 0.003 1 151 29 31 GLN CA C 59.950 0.007 1 152 29 31 GLN CB C 28.466 0.012 1 153 29 31 GLN N N 118.185 0.042 1 154 29 31 GLN NE2 N 112.348 0.004 1 155 30 32 GLU H H 7.907 0.001 1 156 30 32 GLU C C 179.371 0.013 1 157 30 32 GLU CA C 59.827 0.000 1 158 30 32 GLU CB C 28.918 0.032 1 159 30 32 GLU N N 119.209 0.074 1 160 31 33 SER H H 7.762 0.002 1 161 31 33 SER C C 176.460 0.000 1 162 31 33 SER CA C 63.350 0.041 1 163 31 33 SER N N 115.295 0.025 1 164 32 34 LEU H H 8.235 0.001 1 165 32 34 LEU C C 178.351 0.006 1 166 32 34 LEU CA C 58.150 0.061 1 167 32 34 LEU CB C 41.587 0.108 1 168 32 34 LEU N N 122.527 0.028 1 169 33 35 GLU H H 8.202 0.001 1 170 33 35 GLU C C 180.088 0.003 1 171 33 35 GLU CA C 60.480 0.028 1 172 33 35 GLU CB C 29.221 0.058 1 173 33 35 GLU N N 119.960 0.019 1 174 34 36 VAL H H 7.717 0.002 1 175 34 36 VAL C C 178.705 0.000 1 176 34 36 VAL CA C 66.578 0.079 1 177 34 36 VAL CB C 31.783 0.000 1 178 34 36 VAL N N 121.127 0.042 1 179 35 37 ALA H H 8.433 0.001 1 180 35 37 ALA C C 179.431 0.004 1 181 35 37 ALA CA C 56.319 0.068 1 182 35 37 ALA CB C 18.290 0.028 1 183 35 37 ALA N N 122.735 0.015 1 184 36 38 ILE H H 8.555 0.001 1 185 36 38 ILE C C 177.139 0.009 1 186 36 38 ILE CA C 67.511 0.012 1 187 36 38 ILE CB C 38.705 0.033 1 188 36 38 ILE N N 117.324 0.016 1 189 37 39 GLN H H 7.382 0.002 1 190 37 39 GLN HE21 H 7.448 0.000 1 191 37 39 GLN HE22 H 6.847 0.000 1 192 37 39 GLN C C 179.769 0.006 1 193 37 39 GLN CA C 59.253 0.092 1 194 37 39 GLN CB C 28.306 0.040 1 195 37 39 GLN N N 119.371 0.010 1 196 37 39 GLN NE2 N 112.648 0.010 1 197 38 40 CYS H H 8.558 0.001 1 198 38 40 CYS C C 177.251 0.002 1 199 38 40 CYS CA C 64.087 0.003 1 200 38 40 CYS CB C 28.141 0.000 1 201 38 40 CYS N N 118.372 0.016 1 202 39 41 LEU H H 8.528 0.001 1 203 39 41 LEU C C 179.063 0.016 1 204 39 41 LEU CA C 58.570 0.081 1 205 39 41 LEU CB C 41.979 0.036 1 206 39 41 LEU N N 120.769 0.012 1 207 40 42 GLU H H 8.664 0.004 1 208 40 42 GLU C C 180.847 0.010 1 209 40 42 GLU CA C 60.001 0.014 1 210 40 42 GLU CB C 29.683 0.044 1 211 40 42 GLU N N 120.928 0.072 1 212 41 43 THR H H 7.958 0.003 1 213 41 43 THR C C 176.873 0.008 1 214 41 43 THR CA C 65.872 0.018 1 215 41 43 THR CB C 68.798 0.024 1 216 41 43 THR N N 115.106 0.015 1 217 42 44 ALA H H 8.495 0.001 1 218 42 44 ALA C C 178.449 0.003 1 219 42 44 ALA CA C 55.287 0.025 1 220 42 44 ALA CB C 18.965 0.041 1 221 42 44 ALA N N 123.367 0.016 1 222 43 45 PHE H H 8.093 0.001 1 223 43 45 PHE C C 176.439 0.010 1 224 43 45 PHE CA C 58.117 0.076 1 225 43 45 PHE CB C 40.050 0.019 1 226 43 45 PHE N N 109.730 0.015 1 227 44 46 GLY H H 7.912 0.001 1 228 44 46 GLY C C 174.409 0.005 1 229 44 46 GLY CA C 47.648 0.013 1 230 44 46 GLY N N 111.399 0.007 1 231 45 47 VAL H H 7.542 0.002 1 232 45 47 VAL C C 173.690 0.009 1 233 45 47 VAL CA C 59.286 0.053 1 234 45 47 VAL CB C 35.965 0.028 1 235 45 47 VAL N N 114.650 0.016 1 236 46 48 THR H H 8.801 0.001 1 237 46 48 THR C C 176.182 0.008 1 238 46 48 THR CA C 59.728 0.077 1 239 46 48 THR CB C 73.369 0.014 1 240 46 48 THR N N 111.838 0.015 1 241 47 49 VAL H H 8.401 0.005 1 242 47 49 VAL C C 176.280 0.001 1 243 47 49 VAL CA C 64.603 0.014 1 244 47 49 VAL CB C 31.870 0.020 1 245 47 49 VAL N N 117.730 0.017 1 246 48 50 GLU H H 8.009 0.001 1 247 48 50 GLU C C 177.791 0.006 1 248 48 50 GLU CA C 57.242 0.051 1 249 48 50 GLU CB C 29.360 0.039 1 250 48 50 GLU N N 119.151 0.010 1 251 49 51 ASP H H 7.817 0.001 1 252 49 51 ASP C C 175.602 0.006 1 253 49 51 ASP CA C 54.780 0.055 1 254 49 51 ASP CB C 39.760 0.056 1 255 49 51 ASP N N 124.281 0.013 1 256 50 52 SER H H 8.138 0.001 1 257 50 52 SER C C 176.306 0.037 1 258 50 52 SER CA C 60.546 0.019 1 259 50 52 SER CB C 63.338 0.045 1 260 50 52 SER N N 115.531 0.027 1 261 51 53 ASP H H 8.841 0.001 1 262 51 53 ASP C C 176.905 0.003 1 263 51 53 ASP CA C 55.792 0.035 1 264 51 53 ASP CB C 39.437 0.015 1 265 51 53 ASP N N 122.593 0.015 1 266 52 54 LEU H H 7.678 0.001 1 267 52 54 LEU C C 177.321 0.006 1 268 52 54 LEU CA C 54.647 0.004 1 269 52 54 LEU CB C 41.834 0.016 1 270 52 54 LEU N N 118.129 0.007 1 271 53 55 ALA H H 7.128 0.001 1 272 53 55 ALA C C 177.931 0.002 1 273 53 55 ALA CA C 53.234 0.027 1 274 53 55 ALA CB C 20.172 0.023 1 275 53 55 ALA N N 122.229 0.014 1 276 54 56 LEU H H 8.670 0.001 1 277 54 56 LEU CB C 42.173 0.000 1 278 54 56 LEU N N 123.290 0.037 1 279 55 57 PRO C C 176.734 0.004 1 280 55 57 PRO CA C 64.564 0.029 1 281 55 57 PRO CB C 31.846 0.000 1 282 56 58 GLN H H 6.835 0.001 1 283 56 58 GLN HE21 H 7.482 0.000 1 284 56 58 GLN HE22 H 6.648 0.000 1 285 56 58 GLN C C 175.087 0.004 1 286 56 58 GLN CA C 54.582 0.073 1 287 56 58 GLN CB C 32.399 0.028 1 288 56 58 GLN N N 114.325 0.005 1 289 56 58 GLN NE2 N 111.411 0.003 1 290 57 59 THR H H 8.537 0.001 1 291 57 59 THR C C 175.526 0.015 1 292 57 59 THR CA C 61.035 0.081 1 293 57 59 THR CB C 71.077 0.007 1 294 57 59 THR N N 111.707 0.010 1 295 58 60 LEU H H 9.217 0.001 1 296 58 60 LEU C C 175.344 0.000 1 297 58 60 LEU CA C 58.968 0.000 1 298 58 60 LEU CB C 39.987 0.000 1 299 58 60 LEU N N 120.295 0.008 1 300 59 61 PRO C C 178.633 0.012 1 301 59 61 PRO CA C 66.841 0.039 1 302 59 61 PRO CB C 30.764 0.000 1 303 60 62 GLU H H 7.065 0.001 1 304 60 62 GLU C C 179.880 0.010 1 305 60 62 GLU CA C 59.380 0.027 1 306 60 62 GLU CB C 30.043 0.017 1 307 60 62 GLU N N 118.018 0.008 1 308 61 63 ILE H H 8.128 0.002 1 309 61 63 ILE C C 178.404 0.001 1 310 61 63 ILE CA C 65.028 0.048 1 311 61 63 ILE CB C 39.196 0.000 1 312 61 63 ILE N N 121.200 0.064 1 313 62 64 PHE H H 8.888 0.001 1 314 62 64 PHE C C 176.435 0.008 1 315 62 64 PHE CA C 62.448 0.055 1 316 62 64 PHE CB C 40.809 0.029 1 317 62 64 PHE N N 121.899 0.017 1 318 63 65 GLU H H 8.494 0.001 1 319 63 65 GLU C C 178.935 0.003 1 320 63 65 GLU CA C 59.415 0.070 1 321 63 65 GLU CB C 29.300 0.043 1 322 63 65 GLU N N 118.757 0.037 1 323 64 66 ALA H H 7.321 0.001 1 324 64 66 ALA C C 179.296 0.009 1 325 64 66 ALA CA C 54.559 0.075 1 326 64 66 ALA CB C 18.112 0.040 1 327 64 66 ALA N N 120.531 0.013 1 328 65 67 ALA H H 7.270 0.001 1 329 65 67 ALA C C 179.055 0.000 1 330 65 67 ALA CA C 53.612 0.079 1 331 65 67 ALA CB C 18.943 0.083 1 332 65 67 ALA N N 120.543 0.007 1 333 66 68 ALA H H 8.051 0.002 1 334 66 68 ALA C C 178.392 0.007 1 335 66 68 ALA CA C 53.502 0.048 1 336 66 68 ALA CB C 18.834 0.044 1 337 66 68 ALA N N 120.863 0.020 1 338 67 69 THR H H 7.676 0.001 1 339 67 69 THR C C 175.501 0.005 1 340 67 69 THR CA C 62.847 0.029 1 341 67 69 THR CB C 70.066 0.013 1 342 67 69 THR N N 110.974 0.012 1 343 68 70 GLY H H 8.077 0.001 1 344 68 70 GLY C C 174.164 0.003 1 345 68 70 GLY CA C 45.895 0.018 1 346 68 70 GLY N N 111.759 0.012 1 347 69 71 LYS H H 8.053 0.000 1 348 69 71 LYS C C 176.331 0.002 1 349 69 71 LYS CA C 55.818 0.022 1 350 69 71 LYS CB C 33.063 0.034 1 351 69 71 LYS N N 121.014 0.009 1 352 70 72 GLU H H 8.418 0.001 1 353 70 72 GLU C C 176.324 0.008 1 354 70 72 GLU CA C 56.347 0.029 1 355 70 72 GLU CB C 30.084 0.031 1 356 70 72 GLU N N 122.378 0.029 1 357 71 73 MET H H 8.463 0.005 1 358 71 73 MET C C 174.337 0.000 1 359 71 73 MET CA C 53.443 0.000 1 360 71 73 MET CB C 32.391 0.000 1 361 71 73 MET N N 123.712 0.015 1 362 72 74 PRO C C 177.129 0.001 1 363 72 74 PRO CA C 63.462 0.006 1 364 72 74 PRO CB C 32.230 0.047 1 365 73 75 GLN H H 8.560 0.000 1 366 73 75 GLN HE21 H 7.577 0.000 1 367 73 75 GLN HE22 H 6.860 0.000 1 368 73 75 GLN C C 175.880 0.014 1 369 73 75 GLN CA C 56.176 0.196 1 370 73 75 GLN CB C 29.592 0.083 1 371 73 75 GLN N N 121.244 0.005 1 372 73 75 GLN NE2 N 113.421 0.008 1 373 74 76 ASP H H 8.414 0.002 1 374 74 76 ASP C C 176.287 0.010 1 375 74 76 ASP CA C 54.160 0.002 1 376 74 76 ASP CB C 41.108 0.033 1 377 74 76 ASP N N 121.623 0.129 1 378 75 77 LEU H H 8.164 0.001 1 379 75 77 LEU C C 177.461 0.005 1 380 75 77 LEU CA C 55.120 0.152 1 381 75 77 LEU CB C 42.242 0.039 1 382 75 77 LEU N N 123.392 0.014 1 383 76 78 ARG H H 8.217 0.000 1 384 76 78 ARG C C 176.339 0.004 1 385 76 78 ARG CA C 56.117 0.111 1 386 76 78 ARG CB C 30.655 0.016 1 387 76 78 ARG N N 121.489 0.057 1 388 77 79 SER H H 8.215 0.000 1 389 77 79 SER C C 172.769 0.000 1 390 77 79 SER CA C 56.430 0.000 1 391 77 79 SER CB C 63.443 0.000 1 392 77 79 SER N N 118.429 0.002 1 393 78 80 PRO C C 176.676 0.000 1 394 78 80 PRO CA C 63.452 0.000 1 395 78 80 PRO CB C 32.082 0.008 1 396 79 81 ALA H H 8.324 0.001 1 397 79 81 ALA C C 177.748 0.009 1 398 79 81 ALA CA C 52.433 0.006 1 399 79 81 ALA CB C 19.054 0.031 1 400 79 81 ALA N N 124.744 0.007 1 401 80 82 ARG H H 8.292 0.001 1 402 80 82 ARG C C 176.293 0.009 1 403 80 82 ARG CA C 55.830 0.007 1 404 80 82 ARG CB C 31.069 0.003 1 405 80 82 ARG N N 121.156 0.008 1 406 81 83 THR H H 8.255 0.001 1 407 81 83 THR C C 172.375 0.000 1 408 81 83 THR CA C 59.997 0.000 1 409 81 83 THR N N 119.495 0.138 1 410 83 85 PRO C C 176.972 0.007 1 411 83 85 PRO CA C 63.360 0.000 1 412 83 85 PRO CB C 32.120 0.000 1 413 84 86 SER H H 8.371 0.001 1 414 84 86 SER C C 174.606 0.006 1 415 84 86 SER CA C 58.671 0.037 1 416 84 86 SER CB C 63.997 0.056 1 417 84 86 SER N N 116.490 0.013 1 418 85 87 GLU H H 8.450 0.006 1 419 85 87 GLU C C 175.498 0.003 1 420 85 87 GLU CA C 56.373 0.047 1 421 85 87 GLU CB C 30.507 0.040 1 422 85 87 GLU N N 123.756 0.016 1 423 86 88 GLU H H 7.974 0.002 1 424 86 88 GLU C C 181.138 0.000 1 425 86 88 GLU CA C 58.171 0.000 1 426 86 88 GLU CB C 31.108 0.000 1 427 86 88 GLU N N 127.302 0.014 1 stop_ save_