data_27883 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of HMGA1a S64C mutant ; _BMRB_accession_number 27883 _BMRB_flat_file_name bmr27883.str _Entry_type original _Submission_date 2019-04-25 _Accession_date 2019-04-25 _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 Kohl Bastian BK . 2 Zhong Xueyin XZ . 3 Herrmann Christian CH . 4 Stoll Raphael RS . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 68 "13C chemical shifts" 232 "15N chemical shifts" 79 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-12-23 update BMRB 'update entry citation' 2019-07-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27884 'HMGA1a S64C mutant phosphorylated by Casein Kinase 2' stop_ _Original_release_date 2019-04-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Phosphorylation orchestrates the structural ensemble of the intrinsically disordered protein HMGA1a and modulates its DNA binding to the NFkB promoter ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31340016 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kohl Bastian BK . 2 Zhong Xueyin XZ . 3 Herrmann Christian CH . 4 Stoll Raphael RS . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 47 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11906 _Page_last 11920 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HMGA1a S64C' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HMGA1a $HMGA1a stop_ _System_molecular_weight 11692.08 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HMGA1a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HMGA1a _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MSESSSKSSQPLASKQEKDG TEKRGRGRPRKQPPVSPGTA LVGSQKEPSEVPTPKRPRGR PKGCKNKGAAKTRKTTTTPG RKPRGRPKKLEKEEEEGISQ ESSEEEQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLU 4 SER 5 SER 6 SER 7 LYS 8 SER 9 SER 10 GLN 11 PRO 12 LEU 13 ALA 14 SER 15 LYS 16 GLN 17 GLU 18 LYS 19 ASP 20 GLY 21 THR 22 GLU 23 LYS 24 ARG 25 GLY 26 ARG 27 GLY 28 ARG 29 PRO 30 ARG 31 LYS 32 GLN 33 PRO 34 PRO 35 VAL 36 SER 37 PRO 38 GLY 39 THR 40 ALA 41 LEU 42 VAL 43 GLY 44 SER 45 GLN 46 LYS 47 GLU 48 PRO 49 SER 50 GLU 51 VAL 52 PRO 53 THR 54 PRO 55 LYS 56 ARG 57 PRO 58 ARG 59 GLY 60 ARG 61 PRO 62 LYS 63 GLY 64 CYS 65 LYS 66 ASN 67 LYS 68 GLY 69 ALA 70 ALA 71 LYS 72 THR 73 ARG 74 LYS 75 THR 76 THR 77 THR 78 THR 79 PRO 80 GLY 81 ARG 82 LYS 83 PRO 84 ARG 85 GLY 86 ARG 87 PRO 88 LYS 89 LYS 90 LEU 91 GLU 92 LYS 93 GLU 94 GLU 95 GLU 96 GLU 97 GLY 98 ILE 99 SER 100 GLN 101 GLU 102 SER 103 SER 104 GLU 105 GLU 106 GLU 107 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP P17096 . . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HMGA1a 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 $HMGA1a 'recombinant technology' . Escherichia coli BL21(DE3) pET9a 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 $HMGA1a 1.5 mM '[U-99% 13C; U-99% 15N]' DSS 0.05 mM 'natural abundance' HEPES 50 mM 'natural abundance' NaCl 150 mM 'natural abundance' TECEP 10 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HMGA1a 1.5 mM '[U-99% 15N]' DSS 0.05 mM 'natural abundance' HEPES 50 mM 'natural abundance' NaCl 150 mM 'natural abundance' TECEP 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Saveframe_category software _Name CCPNMR _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_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCOCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCOCACB' _Sample_label $sample_1 save_ save_3D_IPAP-(H)CANCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D IPAP-(H)CANCO' _Sample_label $sample_1 save_ save_3D_IPAP-(H)CBCACON_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D IPAP-(H)CBCACON' _Sample_label $sample_1 save_ save_2D_IPAP-NCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP-NCO' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 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' 150 . mM pH 7.0 . 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_ _Software_label $CCPNMR stop_ loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D HNCOCACB' '3D IPAP-(H)CANCO' '3D IPAP-(H)CBCACON' '2D IPAP-NCO' 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 HMGA1a _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 3 3 GLU CA C 62.554 0.000 1 2 3 3 GLU CB C 34.374 0.000 1 3 4 4 SER H H 8.553 0.001 1 4 4 4 SER CA C 58.560 0.000 1 5 4 4 SER CB C 64.006 0.000 1 6 4 4 SER N N 116.736 0.006 1 7 6 6 SER C C 174.713 0.021 1 8 6 6 SER CA C 58.299 0.000 1 9 6 6 SER CB C 63.966 0.000 1 10 7 7 LYS H H 8.330 0.000 1 11 7 7 LYS CA C 56.554 0.000 1 12 7 7 LYS N N 123.222 0.011 1 13 9 9 SER C C 174.130 0.003 1 14 9 9 SER CA C 58.364 0.000 1 15 9 9 SER CB C 63.931 0.000 1 16 10 10 GLN H H 8.284 0.000 1 17 10 10 GLN C C 173.961 0.002 1 18 10 10 GLN CA C 53.845 0.039 1 19 10 10 GLN CB C 29.118 0.025 1 20 10 10 GLN N N 122.895 0.008 1 21 11 11 PRO C C 176.972 0.005 1 22 11 11 PRO CA C 63.270 0.004 1 23 11 11 PRO CB C 32.225 0.000 1 24 11 11 PRO CD C 50.679 0.000 1 25 11 11 PRO N N 137.411 0.009 1 26 12 12 LEU H H 8.364 0.000 1 27 12 12 LEU C C 177.436 0.000 1 28 12 12 LEU CA C 55.296 0.000 1 29 12 12 LEU CB C 42.360 0.000 1 30 12 12 LEU N N 122.541 0.010 1 31 13 13 ALA H H 8.305 0.000 1 32 13 13 ALA C C 177.845 0.002 1 33 13 13 ALA CA C 52.661 0.002 1 34 13 13 ALA CB C 19.434 0.000 1 35 13 13 ALA N N 124.950 0.014 1 36 14 14 SER H H 8.233 0.001 1 37 14 14 SER CA C 58.356 0.012 1 38 14 14 SER CB C 63.891 0.000 1 39 14 14 SER N N 115.074 0.038 1 40 15 15 LYS C C 176.457 0.000 1 41 15 15 LYS CA C 56.769 0.000 1 42 15 15 LYS CB C 32.962 0.000 1 43 16 16 GLN H H 8.371 0.001 1 44 16 16 GLN CA C 56.399 0.000 1 45 16 16 GLN CB C 30.515 0.000 1 46 16 16 GLN N N 121.339 0.003 1 47 17 17 GLU H H 8.456 0.000 1 48 17 17 GLU C C 176.761 0.012 1 49 17 17 GLU CA C 56.517 0.000 1 50 17 17 GLU CB C 30.490 0.000 1 51 17 17 GLU N N 122.631 0.000 1 52 18 18 LYS H H 8.411 0.019 1 53 18 18 LYS C C 176.530 0.017 1 54 18 18 LYS CA C 56.520 0.003 1 55 18 18 LYS CB C 33.033 0.000 1 56 18 18 LYS N N 122.180 0.005 1 57 19 19 ASP H H 8.421 0.000 1 58 19 19 ASP C C 176.979 0.002 1 59 19 19 ASP CA C 54.570 0.073 1 60 19 19 ASP CB C 41.356 0.044 1 61 19 19 ASP N N 121.326 0.029 1 62 20 20 GLY H H 8.454 0.000 1 63 20 20 GLY C C 175.026 0.007 1 64 20 20 GLY CA C 45.723 0.025 1 65 20 20 GLY N N 109.684 0.010 1 66 21 21 THR H H 8.166 0.000 1 67 21 21 THR C C 175.136 0.011 1 68 21 21 THR CA C 62.811 0.008 1 69 21 21 THR CB C 69.756 0.000 1 70 21 21 THR N N 113.662 0.010 1 71 22 22 GLU H H 8.574 0.001 1 72 22 22 GLU C C 176.721 0.005 1 73 22 22 GLU CA C 57.035 0.000 1 74 22 22 GLU CB C 29.925 0.000 1 75 22 22 GLU N N 123.113 0.018 1 76 23 23 LYS H H 8.311 0.003 1 77 23 23 LYS CA C 56.608 0.000 1 78 23 23 LYS CB C 33.088 0.000 1 79 23 23 LYS N N 122.359 0.021 1 80 24 24 ARG CA C 56.266 0.000 1 81 25 25 GLY C C 174.249 0.004 1 82 25 25 GLY CA C 45.301 0.000 1 83 26 26 ARG H H 8.258 0.000 1 84 26 26 ARG C C 177.009 0.077 1 85 26 26 ARG CA C 56.275 0.009 1 86 26 26 ARG CB C 30.506 0.000 1 87 26 26 ARG N N 120.604 0.016 1 88 27 27 GLY H H 8.477 0.000 1 89 27 27 GLY C C 173.716 0.007 1 90 27 27 GLY CA C 45.216 0.118 1 91 27 27 GLY N N 109.965 0.038 1 92 28 28 ARG H H 8.187 0.000 1 93 28 28 ARG CA C 53.927 0.000 1 94 28 28 ARG CB C 30.226 0.000 1 95 28 28 ARG N N 121.644 0.003 1 96 30 30 ARG H H 8.513 0.000 1 97 30 30 ARG C C 176.285 0.017 1 98 30 30 ARG N N 122.120 0.000 1 99 31 31 LYS H H 8.391 0.001 1 100 31 31 LYS N N 123.244 0.011 1 101 32 32 GLN C C 173.537 0.005 1 102 32 32 GLN CA C 53.669 0.023 1 103 32 32 GLN CB C 29.162 0.000 1 104 33 33 PRO C C 174.559 0.004 1 105 33 33 PRO CA C 61.554 0.019 1 106 33 33 PRO CB C 31.041 0.000 1 107 33 33 PRO CD C 50.711 0.000 1 108 33 33 PRO N N 138.737 0.018 1 109 34 34 PRO C C 176.816 0.005 1 110 34 34 PRO CA C 62.906 0.010 1 111 34 34 PRO CB C 32.150 0.000 1 112 34 34 PRO CD C 50.458 0.000 1 113 34 34 PRO N N 135.134 0.007 1 114 35 35 VAL H H 8.191 0.000 1 115 35 35 VAL C C 176.151 0.003 1 116 35 35 VAL CA C 62.138 0.043 1 117 35 35 VAL CB C 32.966 0.000 1 118 35 35 VAL N N 120.163 0.017 1 119 36 36 SER H H 8.462 0.001 1 120 36 36 SER C C 172.937 0.001 1 121 36 36 SER CA C 56.239 0.000 1 122 36 36 SER CB C 63.395 0.000 1 123 36 36 SER N N 121.106 0.020 1 124 37 37 PRO C C 177.599 0.004 1 125 37 37 PRO CA C 63.753 0.052 1 126 37 37 PRO CB C 32.247 0.029 1 127 37 37 PRO N N 138.115 0.008 1 128 38 38 GLY H H 8.466 0.004 1 129 38 38 GLY C C 174.511 0.005 1 130 38 38 GLY CA C 45.410 0.032 1 131 38 38 GLY N N 109.019 0.051 1 132 39 39 THR H H 7.948 0.001 1 133 39 39 THR C C 174.318 0.011 1 134 39 39 THR CA C 62.076 0.011 1 135 39 39 THR CB C 69.896 0.000 1 136 39 39 THR N N 113.888 0.014 1 137 40 40 ALA H H 8.301 0.000 1 138 40 40 ALA C C 177.502 0.000 1 139 40 40 ALA CA C 52.533 0.000 1 140 40 40 ALA CB C 19.236 0.000 1 141 40 40 ALA N N 126.576 0.013 1 142 41 41 LEU H H 8.228 0.000 1 143 41 41 LEU C C 177.491 0.002 1 144 41 41 LEU CA C 55.198 0.000 1 145 41 41 LEU CB C 42.338 0.000 1 146 41 41 LEU N N 121.798 0.022 1 147 42 42 VAL H H 8.115 0.000 1 148 42 42 VAL C C 176.720 0.002 1 149 42 42 VAL CA C 62.541 0.000 1 150 42 42 VAL CB C 32.878 0.000 1 151 42 42 VAL N N 121.317 0.006 1 152 43 43 GLY H H 8.512 0.001 1 153 43 43 GLY C C 174.264 0.005 1 154 43 43 GLY CA C 45.336 0.074 1 155 43 43 GLY N N 112.762 0.010 1 156 44 44 SER H H 8.225 0.001 1 157 44 44 SER CA C 58.439 0.000 1 158 44 44 SER CB C 63.931 0.000 1 159 44 44 SER N N 115.685 0.008 1 160 45 45 GLN C C 175.740 0.004 1 161 45 45 GLN CA C 55.862 0.000 1 162 45 45 GLN CB C 29.639 0.000 1 163 46 46 LYS H H 8.312 0.002 1 164 46 46 LYS CA C 56.094 0.000 1 165 46 46 LYS CB C 33.156 0.000 1 166 46 46 LYS N N 122.664 0.046 1 167 47 47 GLU C C 174.712 0.003 1 168 48 48 PRO C C 176.980 0.006 1 169 48 48 PRO CA C 63.708 0.288 1 170 48 48 PRO CB C 32.205 0.000 1 171 48 48 PRO N N 137.272 0.009 1 172 49 49 SER H H 8.373 0.001 1 173 49 49 SER C C 174.463 0.006 1 174 49 49 SER CA C 58.450 0.010 1 175 49 49 SER N N 115.786 0.012 1 176 50 50 GLU H H 8.366 0.000 1 177 50 50 GLU C C 176.134 0.004 1 178 50 50 GLU CA C 56.267 0.045 1 179 50 50 GLU CB C 30.788 0.000 1 180 50 50 GLU N N 122.784 0.014 1 181 51 51 VAL H H 8.230 0.000 1 182 51 51 VAL C C 174.492 0.004 1 183 51 51 VAL CA C 59.984 0.000 1 184 51 51 VAL CB C 32.617 0.000 1 185 51 51 VAL N N 123.274 0.047 1 186 52 52 PRO C C 176.773 0.001 1 187 52 52 PRO CA C 63.078 0.004 1 188 52 52 PRO CB C 32.335 0.000 1 189 52 52 PRO N N 139.607 0.007 1 190 53 53 THR H H 8.296 0.000 1 191 53 53 THR C C 173.062 0.006 1 192 53 53 THR CA C 60.058 0.004 1 193 53 53 THR CB C 69.854 0.000 1 194 53 53 THR N N 117.527 0.040 1 195 54 54 PRO CA C 63.297 0.000 1 196 54 54 PRO CD C 51.109 0.000 1 197 54 54 PRO N N 139.005 0.016 1 198 55 55 LYS C C 176.455 0.008 1 199 56 56 ARG H H 8.279 0.003 1 200 56 56 ARG C C 174.128 0.004 1 201 56 56 ARG CA C 53.774 0.000 1 202 56 56 ARG CB C 30.395 0.000 1 203 56 56 ARG N N 123.192 0.027 1 204 57 57 PRO C C 176.899 0.000 1 205 57 57 PRO CA C 63.121 0.000 1 206 57 57 PRO CD C 50.709 0.000 1 207 57 57 PRO N N 137.288 0.018 1 208 58 58 ARG H H 8.532 0.000 1 209 58 58 ARG N N 121.722 0.002 1 210 62 62 LYS H H 8.560 0.006 1 211 62 62 LYS C C 177.011 0.000 1 212 62 62 LYS CA C 56.869 0.041 1 213 62 62 LYS CB C 30.576 0.000 1 214 62 62 LYS N N 122.302 0.006 1 215 63 63 GLY H H 8.451 0.004 1 216 63 63 GLY C C 173.394 0.000 1 217 63 63 GLY CA C 45.580 0.000 1 218 63 63 GLY N N 110.380 0.005 1 219 64 64 CYS H H 7.832 0.001 1 220 64 64 CYS CA C 59.500 0.000 1 221 64 64 CYS CB C 29.220 0.000 1 222 64 64 CYS N N 122.799 0.010 1 223 68 68 GLY C C 173.875 0.000 1 224 68 68 GLY CA C 45.282 0.000 1 225 69 69 ALA H H 8.117 0.000 1 226 69 69 ALA C C 177.665 0.004 1 227 69 69 ALA CA C 52.411 0.000 1 228 69 69 ALA CB C 19.568 0.000 1 229 69 69 ALA N N 123.882 0.019 1 230 70 70 ALA H H 8.285 0.000 1 231 70 70 ALA C C 177.989 0.005 1 232 70 70 ALA CA C 52.598 0.053 1 233 70 70 ALA CB C 19.390 0.000 1 234 70 70 ALA N N 123.440 0.047 1 235 71 71 LYS H H 8.334 0.000 1 236 71 71 LYS C C 176.876 0.008 1 237 71 71 LYS CA C 56.388 0.006 1 238 71 71 LYS CB C 32.979 0.000 1 239 71 71 LYS N N 120.704 0.020 1 240 72 72 THR H H 8.109 0.001 1 241 72 72 THR CA C 61.869 0.000 1 242 72 72 THR CB C 69.996 0.000 1 243 72 72 THR N N 115.422 0.018 1 244 73 73 ARG H H 8.404 0.000 1 245 73 73 ARG N N 124.087 0.000 1 246 74 74 LYS C C 176.765 0.012 1 247 74 74 LYS CA C 56.341 0.000 1 248 74 74 LYS CB C 33.076 0.000 1 249 75 75 THR H H 8.315 0.001 1 250 75 75 THR CA C 61.777 0.000 1 251 75 75 THR CB C 66.605 0.000 1 252 75 75 THR N N 116.215 0.059 1 253 77 77 THR C C 174.394 0.008 1 254 77 77 THR CA C 61.712 0.000 1 255 77 77 THR CB C 69.942 0.000 1 256 78 78 THR H H 8.310 0.012 1 257 78 78 THR C C 172.850 0.001 1 258 78 78 THR CA C 59.820 0.010 1 259 78 78 THR CB C 69.846 0.000 1 260 78 78 THR N N 119.346 0.047 1 261 79 79 PRO C C 177.477 0.004 1 262 79 79 PRO CA C 63.547 0.035 1 263 79 79 PRO CB C 32.364 0.000 1 264 79 79 PRO CD C 51.143 0.000 1 265 79 79 PRO N N 139.077 0.010 1 266 80 80 GLY H H 8.468 0.000 1 267 80 80 GLY C C 173.962 0.003 1 268 80 80 GLY CA C 45.145 0.009 1 269 80 80 GLY N N 109.335 0.014 1 270 81 81 ARG H H 8.143 0.001 1 271 81 81 ARG C C 176.162 0.000 1 272 81 81 ARG CA C 55.808 0.000 1 273 81 81 ARG CB C 31.009 0.000 1 274 81 81 ARG N N 120.671 0.032 1 275 82 82 LYS H H 8.465 0.023 1 276 82 82 LYS C C 174.560 0.002 1 277 82 82 LYS CA C 54.385 0.095 1 278 82 82 LYS N N 124.136 0.457 1 279 83 83 PRO C C 176.899 0.000 1 280 83 83 PRO CA C 63.098 0.000 1 281 83 83 PRO CD C 50.713 0.000 1 282 83 83 PRO N N 137.414 0.019 1 283 84 84 ARG H H 8.532 0.000 1 284 84 84 ARG N N 121.722 0.002 1 285 85 85 GLY C C 173.591 0.010 1 286 85 85 GLY CA C 44.964 0.000 1 287 86 86 ARG H H 8.261 0.000 1 288 86 86 ARG C C 174.351 0.000 1 289 86 86 ARG CA C 53.930 0.000 1 290 86 86 ARG N N 121.767 0.015 1 291 87 87 PRO C C 176.820 0.010 1 292 87 87 PRO CA C 63.149 0.014 1 293 87 87 PRO CB C 32.439 0.000 1 294 87 87 PRO N N 137.343 0.015 1 295 88 88 LYS H H 8.403 0.011 1 296 88 88 LYS CA C 56.222 0.000 1 297 88 88 LYS CB C 33.117 0.000 1 298 88 88 LYS N N 121.995 0.003 1 299 89 89 LYS C C 176.230 0.010 1 300 89 89 LYS CA C 56.366 0.000 1 301 89 89 LYS CB C 33.179 0.000 1 302 90 90 LEU H H 8.350 0.001 1 303 90 90 LEU C C 177.330 0.003 1 304 90 90 LEU CA C 53.649 0.000 1 305 90 90 LEU CB C 42.397 0.039 1 306 90 90 LEU N N 123.848 0.007 1 307 91 91 GLU H H 8.439 0.000 1 308 91 91 GLU C C 176.633 0.003 1 309 91 91 GLU CA C 56.712 0.000 1 310 91 91 GLU CB C 30.543 0.000 1 311 91 91 GLU N N 121.802 0.015 1 312 92 92 LYS H H 8.377 0.001 1 313 92 92 LYS CA C 56.622 0.000 1 314 92 92 LYS N N 121.712 0.067 1 315 93 93 GLU H H 8.503 0.000 1 316 93 93 GLU C C 176.476 0.035 1 317 93 93 GLU CA C 56.765 0.000 1 318 93 93 GLU CB C 33.121 0.000 1 319 93 93 GLU N N 121.788 0.000 1 320 94 94 GLU H H 8.283 0.001 1 321 94 94 GLU C C 176.740 0.012 1 322 94 94 GLU CA C 56.912 0.000 1 323 94 94 GLU CB C 30.228 0.000 1 324 94 94 GLU N N 121.158 0.006 1 325 95 95 GLU H H 8.415 0.000 1 326 95 95 GLU C C 176.423 0.007 1 327 95 95 GLU CA C 56.639 0.113 1 328 95 95 GLU CB C 30.758 0.000 1 329 95 95 GLU N N 121.223 0.069 1 330 96 96 GLU H H 8.420 0.037 1 331 96 96 GLU C C 176.972 0.038 1 332 96 96 GLU CA C 56.342 0.000 1 333 96 96 GLU CB C 31.015 0.000 1 334 96 96 GLU N N 122.311 0.220 1 335 97 97 GLY H H 8.406 0.000 1 336 97 97 GLY C C 174.129 0.000 1 337 97 97 GLY CA C 45.124 0.000 1 338 97 97 GLY N N 110.113 0.140 1 339 98 98 ILE H H 7.952 0.000 1 340 98 98 ILE C C 176.440 0.033 1 341 98 98 ILE CA C 61.098 0.006 1 342 98 98 ILE CB C 38.921 0.017 1 343 98 98 ILE N N 119.752 0.029 1 344 99 99 SER H H 8.452 0.000 1 345 99 99 SER C C 174.666 0.009 1 346 99 99 SER CA C 58.331 0.035 1 347 99 99 SER CB C 63.832 0.000 1 348 99 99 SER N N 120.009 0.035 1 349 100 100 GLN H H 8.534 0.000 1 350 100 100 GLN C C 176.002 0.001 1 351 100 100 GLN CA C 55.942 0.000 1 352 100 100 GLN CB C 29.736 0.000 1 353 100 100 GLN N N 122.816 0.005 1 354 101 101 GLU H H 8.483 0.000 1 355 101 101 GLU C C 176.564 0.005 1 356 101 101 GLU CA C 56.752 0.006 1 357 101 101 GLU CB C 30.521 0.000 1 358 101 101 GLU N N 122.053 0.042 1 359 102 102 SER H H 8.407 0.001 1 360 102 102 SER C C 174.607 0.006 1 361 102 102 SER CA C 58.295 0.056 1 362 102 102 SER CB C 63.988 0.000 1 363 102 102 SER N N 117.019 0.033 1 364 103 103 SER H H 8.455 0.002 1 365 103 103 SER C C 174.656 0.032 1 366 103 103 SER CA C 58.351 0.000 1 367 103 103 SER CB C 64.038 0.000 1 368 103 103 SER N N 118.078 0.096 1 369 104 104 GLU H H 8.484 0.004 1 370 104 104 GLU CA C 54.524 0.000 1 371 104 104 GLU N N 122.653 0.018 1 372 105 105 GLU H H 8.370 0.000 1 373 105 105 GLU N N 121.199 0.000 1 374 106 106 GLU C C 175.633 0.007 1 375 106 106 GLU CA C 56.689 0.000 1 376 106 106 GLU CB C 30.560 0.000 1 377 107 107 GLN H H 8.034 0.000 1 378 107 107 GLN CA C 57.347 0.000 1 379 107 107 GLN N N 126.652 0.045 1 stop_ save_