data_27884 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone assignment of HMGA1a S64C mutant phosphorylated by Casein Kinase 2 ; _BMRB_accession_number 27884 _BMRB_flat_file_name bmr27884.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" 61 "13C chemical shifts" 216 "15N chemical shifts" 73 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 27883 'HMGA1a S64C mutant' 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 'CK2 HMGA1a S64C' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CK2 HMGA1a S64C' $HMGA1a stop_ _System_molecular_weight 11692.08 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function Regulation stop_ _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 RKPRGRPKKLEKEEEEGIXQ EXXEEEQ ; 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 SEP 100 GLN 101 GLU 102 SEP 103 SEP 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_ ###################### # Polymer residues # ###################### save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code SEP _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? 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' DTT 20 mM 'natural abundance' NaF 2 mM 'natural abundance' beta-Glycerolphosphat 2 mM 'natural abundance' 'Sodium pyrophosphate' 2 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' DTT 20 mM 'natural abundance' NaF 2 mM 'natural abundance' beta-Glycerolphosphat 2 mM 'natural abundance' 'Sodium pyrophosphate' 2 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 . 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 '2D 1H-15N HSQC' '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 'CK2 HMGA1a S64C' _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 62.568 0.000 1 2 3 3 GLU CB C 34.348 0.000 1 3 4 4 SER H H 8.549 0.001 1 4 4 4 SER CA C 58.578 0.000 1 5 4 4 SER CB C 63.998 0.000 1 6 4 4 SER N N 116.742 0.010 1 7 6 6 SER C C 174.763 0.010 1 8 6 6 SER CA C 58.551 0.000 1 9 6 6 SER CB C 63.919 0.000 1 10 7 7 LYS H H 8.327 0.000 1 11 7 7 LYS CA C 56.576 0.000 1 12 7 7 LYS N N 123.209 0.032 1 13 9 9 SER C C 174.126 0.005 1 14 9 9 SER CA C 58.328 0.000 1 15 9 9 SER CB C 63.928 0.000 1 16 10 10 GLN H H 8.282 0.001 1 17 10 10 GLN C C 173.954 0.001 1 18 10 10 GLN CA C 53.851 0.000 1 19 10 10 GLN CB C 29.120 0.000 1 20 10 10 GLN N N 122.883 0.033 1 21 11 11 PRO C C 176.959 0.002 1 22 11 11 PRO CA C 63.223 0.016 1 23 11 11 PRO CD C 50.732 0.000 1 24 11 11 PRO N N 137.408 0.027 1 25 12 12 LEU H H 8.361 0.000 1 26 12 12 LEU CA C 55.271 0.000 1 27 12 12 LEU CB C 42.348 0.000 1 28 12 12 LEU N N 122.504 0.041 1 29 13 13 ALA H H 8.301 0.000 1 30 13 13 ALA C C 177.830 0.001 1 31 13 13 ALA CA C 52.600 0.032 1 32 13 13 ALA CB C 19.406 0.000 1 33 13 13 ALA N N 124.946 0.000 1 34 14 14 SER H H 8.229 0.001 1 35 14 14 SER CA C 58.344 0.006 1 36 14 14 SER CB C 63.886 0.000 1 37 14 14 SER N N 115.075 0.036 1 38 17 17 GLU H H 8.452 0.000 1 39 17 17 GLU C C 176.740 0.005 1 40 17 17 GLU CB C 30.469 0.000 1 41 17 17 GLU N N 122.624 0.000 1 42 18 18 LYS H H 8.422 0.000 1 43 18 18 LYS C C 176.528 0.010 1 44 18 18 LYS CA C 56.527 0.073 1 45 18 18 LYS CB C 32.994 0.015 1 46 18 18 LYS N N 122.165 0.015 1 47 19 19 ASP H H 8.426 0.003 1 48 19 19 ASP C C 176.971 0.002 1 49 19 19 ASP CA C 54.554 0.032 1 50 19 19 ASP CB C 41.350 0.027 1 51 19 19 ASP N N 121.387 0.045 1 52 20 20 GLY H H 8.455 0.000 1 53 20 20 GLY C C 175.009 0.001 1 54 20 20 GLY CA C 45.736 0.005 1 55 20 20 GLY N N 109.721 0.023 1 56 21 21 THR H H 8.163 0.000 1 57 21 21 THR C C 175.101 0.003 1 58 21 21 THR CA C 62.729 0.034 1 59 21 21 THR CB C 69.785 0.015 1 60 21 21 THR N N 113.658 0.021 1 61 22 22 GLU H H 8.567 0.001 1 62 22 22 GLU C C 176.646 0.000 1 63 22 22 GLU CA C 57.052 0.000 1 64 22 22 GLU CB C 30.056 0.000 1 65 22 22 GLU N N 123.162 0.042 1 66 23 23 LYS H H 8.309 0.000 1 67 23 23 LYS CA C 56.402 0.000 1 68 23 23 LYS CB C 33.057 0.000 1 69 23 23 LYS N N 122.434 0.007 1 70 25 25 GLY C C 174.256 0.002 1 71 25 25 GLY CA C 45.386 0.000 1 72 26 26 ARG H H 8.271 0.006 1 73 26 26 ARG CA C 56.788 0.000 1 74 26 26 ARG CB C 33.115 0.000 1 75 26 26 ARG N N 120.665 0.009 1 76 27 27 GLY H H 8.289 0.000 1 77 27 27 GLY C C 173.723 0.008 1 78 27 27 GLY CA C 45.173 0.000 1 79 28 28 ARG H H 8.186 0.002 1 80 28 28 ARG CA C 53.964 0.000 1 81 28 28 ARG CB C 30.187 0.000 1 82 28 28 ARG N N 121.625 0.011 1 83 30 30 ARG H H 8.514 0.000 1 84 30 30 ARG N N 122.235 0.000 1 85 32 32 GLN C C 173.544 0.029 1 86 32 32 GLN CA C 53.530 0.000 1 87 32 32 GLN CB C 29.102 0.000 1 88 33 33 PRO C C 174.557 0.005 1 89 33 33 PRO CA C 61.572 0.007 1 90 33 33 PRO CB C 30.963 0.000 1 91 33 33 PRO CD C 50.733 0.000 1 92 33 33 PRO N N 138.743 0.038 1 93 34 34 PRO C C 176.811 0.003 1 94 34 34 PRO CA C 62.915 0.055 1 95 34 34 PRO CB C 32.208 0.000 1 96 34 34 PRO CD C 50.481 0.000 1 97 34 34 PRO N N 135.148 0.037 1 98 35 35 VAL H H 8.187 0.000 1 99 35 35 VAL C C 176.139 0.001 1 100 35 35 VAL CA C 62.128 0.005 1 101 35 35 VAL CB C 32.965 0.000 1 102 35 35 VAL N N 120.190 0.056 1 103 36 36 SER H H 8.455 0.000 1 104 36 36 SER C C 172.936 0.002 1 105 36 36 SER CA C 56.282 0.000 1 106 36 36 SER CB C 63.390 0.000 1 107 36 36 SER N N 121.124 0.046 1 108 37 37 PRO C C 177.593 0.003 1 109 37 37 PRO CA C 63.709 0.056 1 110 37 37 PRO CB C 32.237 0.000 1 111 37 37 PRO CD C 50.897 0.000 1 112 37 37 PRO N N 138.073 0.026 1 113 38 38 GLY H H 8.467 0.002 1 114 38 38 GLY C C 174.514 0.004 1 115 38 38 GLY CA C 45.446 0.011 1 116 38 38 GLY N N 109.041 0.043 1 117 39 39 THR H H 7.943 0.000 1 118 39 39 THR C C 174.320 0.000 1 119 39 39 THR CA C 62.059 0.008 1 120 39 39 THR CB C 69.880 0.000 1 121 39 39 THR N N 113.896 0.028 1 122 40 40 ALA H H 8.297 0.000 1 123 40 40 ALA C C 177.497 0.001 1 124 40 40 ALA CA C 52.535 0.000 1 125 40 40 ALA CB C 19.251 0.000 1 126 40 40 ALA N N 126.567 0.015 1 127 41 41 LEU H H 8.223 0.000 1 128 41 41 LEU C C 177.481 0.002 1 129 41 41 LEU CA C 55.160 0.031 1 130 41 41 LEU CB C 42.301 0.000 1 131 41 41 LEU N N 121.795 0.044 1 132 42 42 VAL H H 8.109 0.000 1 133 42 42 VAL C C 176.711 0.002 1 134 42 42 VAL CA C 62.539 0.009 1 135 42 42 VAL CB C 32.828 0.049 1 136 42 42 VAL N N 121.280 0.022 1 137 43 43 GLY H H 8.510 0.000 1 138 43 43 GLY C C 174.259 0.002 1 139 43 43 GLY CA C 45.362 0.002 1 140 43 43 GLY N N 112.790 0.056 1 141 44 44 SER H H 8.226 0.000 1 142 44 44 SER CA C 58.455 0.000 1 143 44 44 SER CB C 63.944 0.000 1 144 44 44 SER N N 115.699 0.031 1 145 45 45 GLN C C 175.734 0.000 1 146 45 45 GLN CA C 55.830 0.000 1 147 45 45 GLN CB C 29.708 0.000 1 148 46 46 LYS H H 8.309 0.002 1 149 46 46 LYS CA C 56.113 0.000 1 150 46 46 LYS CB C 33.140 0.000 1 151 46 46 LYS N N 122.619 0.056 1 152 47 47 GLU C C 174.712 0.004 1 153 47 47 GLU CA C 54.398 0.000 1 154 47 47 GLU CB C 29.648 0.000 1 155 48 48 PRO C C 176.977 0.004 1 156 48 48 PRO CA C 63.419 0.014 1 157 48 48 PRO CB C 32.154 0.000 1 158 48 48 PRO CD C 50.729 0.000 1 159 48 48 PRO N N 137.316 0.046 1 160 49 49 SER H H 8.371 0.000 1 161 49 49 SER C C 174.463 0.001 1 162 49 49 SER CA C 58.475 0.017 1 163 49 49 SER N N 115.796 0.044 1 164 50 50 GLU H H 8.367 0.000 1 165 50 50 GLU CA C 56.318 0.000 1 166 50 50 GLU N N 122.781 0.025 1 167 51 51 VAL H H 8.216 0.000 1 168 51 51 VAL C C 174.471 0.007 1 169 51 51 VAL CA C 59.956 0.000 1 170 51 51 VAL CB C 32.626 0.000 1 171 51 51 VAL N N 123.155 0.000 1 172 52 52 PRO C C 176.766 0.000 1 173 52 52 PRO CA C 63.134 0.033 1 174 52 52 PRO CB C 32.192 0.000 1 175 52 52 PRO N N 139.619 0.036 1 176 53 53 THR H H 8.300 0.000 1 177 53 53 THR C C 173.039 0.005 1 178 53 53 THR CA C 60.022 0.000 1 179 53 53 THR CB C 69.863 0.000 1 180 53 53 THR N N 117.598 0.017 1 181 54 54 PRO CA C 63.294 0.000 1 182 54 54 PRO CD C 51.216 0.000 1 183 54 54 PRO N N 139.031 0.014 1 184 55 55 LYS C C 176.446 0.034 1 185 55 55 LYS CA C 56.592 0.000 1 186 55 55 LYS CB C 33.063 0.000 1 187 56 56 ARG H H 8.413 0.147 1 188 56 56 ARG C C 174.142 0.005 1 189 56 56 ARG CA C 53.900 0.011 1 190 56 56 ARG CB C 30.221 0.000 1 191 56 56 ARG N N 123.370 0.104 1 192 57 57 PRO C C 176.886 0.000 1 193 57 57 PRO CA C 63.165 0.000 1 194 57 57 PRO CD C 50.780 0.000 1 195 57 57 PRO N N 137.322 0.055 1 196 58 58 ARG H H 8.532 0.000 1 197 58 58 ARG N N 121.771 0.021 1 198 62 62 LYS CA C 56.842 0.000 1 199 62 62 LYS CB C 30.632 0.000 1 200 63 63 GLY H H 8.453 0.001 1 201 63 63 GLY CA C 45.419 0.000 1 202 63 63 GLY N N 110.440 0.021 1 203 64 64 CYS H H 7.831 0.001 1 204 64 64 CYS CA C 59.457 0.000 1 205 64 64 CYS CB C 29.227 0.000 1 206 64 64 CYS N N 122.822 0.013 1 207 68 68 GLY C C 173.969 0.000 1 208 69 69 ALA C C 177.657 0.001 1 209 69 69 ALA CA C 52.417 0.000 1 210 69 69 ALA CB C 19.561 0.000 1 211 69 69 ALA N N 123.805 0.000 1 212 70 70 ALA H H 8.271 0.000 1 213 70 70 ALA C C 177.966 0.009 1 214 70 70 ALA CA C 52.491 0.074 1 215 70 70 ALA CB C 19.320 0.059 1 216 70 70 ALA N N 123.264 0.022 1 217 71 71 LYS H H 8.316 0.000 1 218 71 71 LYS C C 176.883 0.003 1 219 71 71 LYS CA C 56.429 0.022 1 220 71 71 LYS CB C 32.978 0.000 1 221 71 71 LYS N N 120.608 0.036 1 222 72 72 THR H H 8.149 0.002 1 223 72 72 THR CA C 61.906 0.000 1 224 72 72 THR CB C 69.928 0.000 1 225 72 72 THR N N 115.458 0.047 1 226 73 73 ARG H H 8.382 0.000 1 227 73 73 ARG N N 123.942 0.000 1 228 74 74 LYS C C 176.795 0.010 1 229 74 74 LYS CA C 56.579 0.000 1 230 74 74 LYS CB C 32.976 0.000 1 231 75 75 THR H H 8.296 0.002 1 232 75 75 THR CA C 61.859 0.000 1 233 75 75 THR CB C 69.963 0.000 1 234 75 75 THR N N 115.844 0.058 1 235 77 77 THR C C 174.427 0.002 1 236 77 77 THR CA C 61.812 0.000 1 237 77 77 THR CB C 69.868 0.000 1 238 78 78 THR H H 8.285 0.001 1 239 78 78 THR C C 172.830 0.004 1 240 78 78 THR CA C 59.808 0.000 1 241 78 78 THR CB C 69.798 0.000 1 242 78 78 THR N N 119.297 0.058 1 243 79 79 PRO C C 177.474 0.003 1 244 79 79 PRO CA C 63.553 0.051 1 245 79 79 PRO CB C 32.277 0.000 1 246 79 79 PRO CD C 51.202 0.000 1 247 79 79 PRO N N 139.045 0.044 1 248 80 80 GLY H H 8.496 0.003 1 249 80 80 GLY C C 173.975 0.003 1 250 80 80 GLY CA C 45.282 0.052 1 251 80 80 GLY N N 109.415 0.020 1 252 81 81 ARG H H 8.127 0.000 1 253 81 81 ARG C C 176.159 0.000 1 254 81 81 ARG CA C 55.891 0.000 1 255 81 81 ARG CB C 31.033 0.022 1 256 81 81 ARG N N 120.682 0.044 1 257 82 82 LYS H H 8.473 0.005 1 258 82 82 LYS C C 174.538 0.005 1 259 82 82 LYS CA C 54.362 0.000 1 260 82 82 LYS CB C 32.485 0.029 1 261 82 82 LYS N N 124.560 0.005 1 262 83 83 PRO C C 176.809 0.000 1 263 83 83 PRO CA C 63.036 0.000 1 264 83 83 PRO CD C 50.751 0.000 1 265 83 83 PRO N N 137.336 0.065 1 266 84 84 ARG H H 8.549 0.000 1 267 84 84 ARG N N 121.864 0.012 1 268 85 85 GLY C C 173.640 0.002 1 269 85 85 GLY CA C 45.009 0.000 1 270 86 86 ARG H H 8.252 0.000 1 271 86 86 ARG C C 174.304 0.004 1 272 86 86 ARG CA C 53.954 0.021 1 273 86 86 ARG CB C 30.223 0.000 1 274 86 86 ARG N N 121.723 0.031 1 275 87 87 PRO C C 176.775 0.000 1 276 87 87 PRO CA C 63.152 0.000 1 277 87 87 PRO CD C 50.730 0.000 1 278 87 87 PRO N N 137.318 0.050 1 279 88 88 LYS N N 122.008 0.000 1 280 89 89 LYS C C 176.310 0.000 1 281 89 89 LYS CA C 56.377 0.000 1 282 89 89 LYS CB C 33.133 0.000 1 283 90 90 LEU H H 8.345 0.002 1 284 90 90 LEU C C 177.302 0.008 1 285 90 90 LEU CA C 55.274 0.000 1 286 90 90 LEU CB C 42.399 0.029 1 287 90 90 LEU N N 123.617 0.030 1 288 91 91 GLU H H 8.422 0.001 1 289 91 91 GLU CA C 56.747 0.000 1 290 91 91 GLU CB C 33.112 0.000 1 291 91 91 GLU N N 121.873 0.073 1 292 93 93 GLU H H 8.492 0.000 1 293 93 93 GLU C C 176.444 0.003 1 294 93 93 GLU CA C 56.579 0.000 1 295 93 93 GLU CB C 30.374 0.000 1 296 93 93 GLU N N 121.711 0.000 1 297 94 94 GLU H H 8.262 0.003 1 298 94 94 GLU CA C 56.177 0.000 1 299 94 94 GLU CB C 33.170 0.000 1 300 94 94 GLU N N 121.088 0.005 1 301 95 95 GLU H H 8.409 0.000 1 302 95 95 GLU C C 176.253 0.006 1 303 95 95 GLU CA C 56.475 0.000 1 304 95 95 GLU CB C 31.037 0.000 1 305 95 95 GLU N N 121.026 0.058 1 306 96 96 GLU H H 8.515 0.002 1 307 96 96 GLU C C 176.966 0.011 1 308 96 96 GLU CA C 56.342 0.000 1 309 96 96 GLU CB C 31.001 0.000 1 310 96 96 GLU N N 122.838 0.010 1 311 97 97 GLY H H 8.508 0.000 1 312 97 97 GLY CA C 45.367 0.000 1 313 97 97 GLY N N 110.183 0.079 1 314 98 98 ILE H H 7.954 0.000 1 315 98 98 ILE C C 176.531 0.000 1 316 98 98 ILE CA C 60.982 0.003 1 317 98 98 ILE CB C 39.159 0.000 1 318 98 98 ILE N N 119.371 0.010 1 319 99 99 SEP H H 9.017 0.001 1 320 99 99 SEP C C 174.194 0.005 1 321 99 99 SEP CA C 58.165 0.004 1 322 99 99 SEP CB C 65.805 0.031 1 323 99 99 SEP N N 121.298 0.013 1 324 100 100 GLN H H 8.363 0.001 1 325 100 100 GLN CA C 55.528 0.000 1 326 100 100 GLN CB C 30.094 0.000 1 327 100 100 GLN N N 122.004 0.078 1 328 101 101 GLU C C 176.436 0.015 1 329 101 101 GLU CA C 56.581 0.000 1 330 101 101 GLU CB C 30.836 0.000 1 331 102 102 SEP H H 8.973 0.000 1 332 102 102 SEP C C 174.297 0.007 1 333 102 102 SEP CA C 57.871 0.000 1 334 102 102 SEP CB C 66.092 0.000 1 335 102 102 SEP N N 119.108 0.061 1 336 103 103 SEP H H 9.028 0.001 1 337 103 103 SEP CA C 57.908 0.000 1 338 103 103 SEP CB C 66.099 0.000 1 339 103 103 SEP N N 119.298 0.016 1 340 104 104 GLU H H 8.546 0.000 1 341 104 104 GLU CB C 30.476 0.000 1 342 104 104 GLU N N 122.882 0.000 1 343 105 105 GLU H H 8.364 0.002 1 344 105 105 GLU N N 121.402 0.000 1 345 106 106 GLU C C 175.629 0.009 1 346 106 106 GLU CA C 56.754 0.000 1 347 106 106 GLU CB C 30.886 0.000 1 348 107 107 GLN H H 8.109 0.000 1 349 107 107 GLN CA C 57.328 0.000 1 350 107 107 GLN N N 127.065 0.038 1 stop_ save_