data_27538 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments for the triphosphorylated C-terminal domain of histone H1.0 ; _BMRB_accession_number 27538 _BMRB_flat_file_name bmr27538.str _Entry_type original _Submission_date 2018-07-06 _Accession_date 2018-07-06 _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 Jimenez 'M. Angeles' . . 2 Pantoja-Uceda David . . 3 Chaves-Arquero Belen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 56 "13C chemical shifts" 288 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-24 update BMRB 'update entry citation' 2018-11-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27537 'Chemical Shift Assignments for the C-terminal domain of histone H1.0' stop_ _Original_release_date 2018-07-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A CON-based NMR assignment strategy for pro-rich intrinsically disordered proteins with low signal dispersion: the C-terminal domain of histone H1.0 as a case study ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30414042 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chaves-Arquero Belen . . 2 Pantoja-Uceda David . . 3 Roque Alicia . . 4 Ponte Inmaculada . . 5 Suau Pedro . . 6 Jimenez 'M. Angeles' . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 72 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 139 _Page_last 148 _Year 2018 _Details . loop_ _Keyword IDP 'assignment strategy' histone phosphorylation stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pT-C-H1.0 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pT-C-H1.0 $pT-C-H1.0 stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_pT-C-H1.0 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pT-C-H1.0 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; MDEPKRSVAFKKTKKEVKKV AXPKKAAKPKKAASKAPSKK PKAXPVKKAKKKPAAXPKKA KKPKVVKVKPVKASKPKKAK TVKPKAKSSAKRASKKKRSH HHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 GLU 4 PRO 5 LYS 6 ARG 7 SER 8 VAL 9 ALA 10 PHE 11 LYS 12 LYS 13 THR 14 LYS 15 LYS 16 GLU 17 VAL 18 LYS 19 LYS 20 VAL 21 ALA 22 TPO 23 PRO 24 LYS 25 LYS 26 ALA 27 ALA 28 LYS 29 PRO 30 LYS 31 LYS 32 ALA 33 ALA 34 SER 35 LYS 36 ALA 37 PRO 38 SER 39 LYS 40 LYS 41 PRO 42 LYS 43 ALA 44 TPO 45 PRO 46 VAL 47 LYS 48 LYS 49 ALA 50 LYS 51 LYS 52 LYS 53 PRO 54 ALA 55 ALA 56 TPO 57 PRO 58 LYS 59 LYS 60 ALA 61 LYS 62 LYS 63 PRO 64 LYS 65 VAL 66 VAL 67 LYS 68 VAL 69 LYS 70 PRO 71 VAL 72 LYS 73 ALA 74 SER 75 LYS 76 PRO 77 LYS 78 LYS 79 ALA 80 LYS 81 THR 82 VAL 83 LYS 84 PRO 85 LYS 86 ALA 87 LYS 88 SER 89 SER 90 ALA 91 LYS 92 ARG 93 ALA 94 SER 95 LYS 96 LYS 97 LYS 98 ARG 99 SER 100 HIS 101 HIS 102 HIS 103 HIS 104 HIS 105 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_TPO _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOTHREONINE _BMRB_code TPO _PDB_code TPO _Standard_residue_derivative . _Molecular_mass 199.099 _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 . ? CG2 CG2 C . 0 . ? OG1 OG1 O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 H . 0 . ? HG23 HG23 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? HXT HXT 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 CG2 ? ? SING CB OG1 ? ? SING CB HB ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? SING OG1 P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $pT-C-H1.0 Mouse 10090 Eukaryota Metazoa Mus musculus 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 $pT-C-H1.0 'recombinant technology' . Escherichia coli . pCTH1.0 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 $pT-C-H1.0 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pT-C-H1.0 1 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_2D_CON_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CON' _Sample_label $sample_1 save_ save_3D_hacacoNcaNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hacacoNcaNCO' _Sample_label $sample_1 save_ save_3D_hacaCOncaNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hacaCOncaNCO' _Sample_label $sample_1 save_ save_3D_CBCANCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANCO' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_2D_1H-15N-HETNOE_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N-HETNOE' _Sample_label $sample_2 save_ save_3D_HncacoNH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HncacoNH' _Sample_label $sample_2 save_ save_3D_hNcacoNH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D hNcacoNH' _Sample_label $sample_2 save_ save_3D_HncacoNH _Saveframe_category NMR_applied_experiment _Experiment_name '3D HncacoNH' _BMRB_pulse_sequence_accession_number . _Details 'Acquired using NUS' save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . 'insert at center of experimental sample tube' . 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 $TOPSPIN $SPARKY $NMRPipe $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D CON' '3D hacacoNcaNCO' '3D hacaCOncaNCO' '3D CBCANCO' '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 pT-C-H1.0 _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 MET C C 172.062 0.200 1 2 1 1 MET CA C 55.241 0.200 1 3 1 1 MET CB C 32.761 0.200 1 4 2 2 ASP C C 175.327 0.200 1 5 2 2 ASP CA C 54.454 0.200 1 6 2 2 ASP CB C 41.269 0.200 1 7 2 2 ASP N N 123.976 0.200 1 8 3 3 GLU H H 8.586 0.020 1 9 3 3 GLU C C 174.406 0.200 1 10 3 3 GLU CA C 54.384 0.200 1 11 3 3 GLU CB C 29.745 0.200 1 12 3 3 GLU N N 122.706 0.200 1 13 4 4 PRO C C 176.941 0.200 1 14 4 4 PRO CA C 63.518 0.200 1 15 4 4 PRO CB C 32.171 0.200 1 16 4 4 PRO N N 137.315 0.200 1 17 5 5 LYS H H 8.468 0.020 1 18 5 5 LYS CA C 56.357 0.200 1 19 5 5 LYS CB C 32.611 0.200 1 20 5 5 LYS N N 121.557 0.200 1 21 6 6 ARG H H 8.382 0.020 1 22 6 6 ARG C C 176.334 0.200 1 23 6 6 ARG CA C 56.259 0.200 1 24 6 6 ARG CB C 31.060 0.200 1 25 7 7 SER H H 8.391 0.020 1 26 7 7 SER C C 174.668 0.200 1 27 7 7 SER CA C 58.347 0.200 1 28 7 7 SER CB C 63.613 0.200 1 29 7 7 SER N N 117.321 0.200 1 30 8 8 VAL H H 8.186 0.020 1 31 8 8 VAL C C 175.796 0.200 1 32 8 8 VAL CA C 62.371 0.200 1 33 8 8 VAL CB C 32.778 0.200 1 34 8 8 VAL N N 121.465 0.200 1 35 9 9 ALA H H 8.275 0.020 1 36 9 9 ALA C C 177.384 0.200 1 37 9 9 ALA CA C 52.594 0.200 1 38 9 9 ALA CB C 19.192 0.200 1 39 9 9 ALA N N 126.788 0.200 1 40 10 10 PHE H H 8.141 0.020 1 41 10 10 PHE C C 175.580 0.200 1 42 10 10 PHE CA C 57.922 0.200 1 43 10 10 PHE CB C 39.756 0.200 1 44 10 10 PHE N N 119.693 0.200 1 45 11 11 LYS H H 8.161 0.020 1 46 11 11 LYS C C 176.047 0.200 1 47 11 11 LYS CA C 55.983 0.200 1 48 11 11 LYS CB C 33.419 0.200 1 49 11 11 LYS N N 123.329 0.200 1 50 12 12 LYS H H 8.340 0.020 1 51 12 12 LYS C C 176.702 0.200 1 52 12 12 LYS CA C 56.528 0.200 1 53 12 12 LYS CB C 33.096 0.200 1 54 12 12 LYS N N 123.112 0.200 1 55 13 13 THR H H 8.233 0.020 1 56 13 13 THR C C 174.354 0.200 1 57 13 13 THR CA C 61.556 0.200 1 58 13 13 THR CB C 70.060 0.200 1 59 13 13 THR N N 116.045 0.200 1 60 14 14 LYS C C 176.279 0.200 1 61 14 14 LYS CA C 56.080 0.200 1 62 14 14 LYS CB C 33.210 0.200 1 63 14 14 LYS N N 124.219 0.200 1 64 15 15 LYS H H 8.412 0.020 1 65 15 15 LYS C C 176.287 0.200 1 66 15 15 LYS CA C 56.065 0.200 1 67 15 15 LYS CB C 33.924 0.200 1 68 15 15 LYS N N 123.479 0.200 1 69 16 16 GLU H H 8.531 0.020 1 70 16 16 GLU C C 176.162 0.200 1 71 16 16 GLU CA C 56.039 0.200 1 72 16 16 GLU CB C 30.702 0.200 1 73 16 16 GLU N N 123.287 0.200 1 74 17 17 VAL H H 8.404 0.020 1 75 17 17 VAL C C 175.928 0.200 1 76 17 17 VAL CA C 62.215 0.200 1 77 17 17 VAL CB C 30.845 0.200 1 78 17 17 VAL N N 122.752 0.200 1 79 18 18 LYS H H 8.459 0.020 1 80 18 18 LYS C C 176.137 0.200 1 81 18 18 LYS CA C 56.273 0.200 1 82 18 18 LYS CB C 33.160 0.200 1 83 18 18 LYS N N 126.019 0.200 1 84 19 19 LYS C C 176.280 0.200 1 85 19 19 LYS CA C 56.417 0.200 1 86 19 19 LYS CB C 33.273 0.200 1 87 19 19 LYS N N 124.175 0.200 1 88 20 20 VAL H H 8.282 0.020 1 89 20 20 VAL C C 175.593 0.200 1 90 20 20 VAL CA C 62.081 0.200 1 91 20 20 VAL CB C 32.699 0.200 1 92 20 20 VAL N N 122.604 0.200 1 93 21 21 ALA H H 8.470 0.020 1 94 21 21 ALA C C 177.282 0.200 1 95 21 21 ALA CA C 52.370 0.200 1 96 21 21 ALA CB C 19.265 0.200 1 97 21 21 ALA N N 128.700 0.200 1 98 22 22 TPO H H 8.940 0.020 1 99 22 22 TPO C C 172.366 0.200 1 100 22 22 TPO CA C 60.054 0.200 1 101 22 22 TPO CB C 73.336 0.200 1 102 22 22 TPO N N 118.087 0.200 1 103 23 23 PRO C C 176.950 0.200 1 104 23 23 PRO CA C 63.666 0.200 1 105 23 23 PRO CB C 32.173 0.200 1 106 23 23 PRO N N 139.498 0.200 1 107 24 24 LYS H H 8.546 0.020 1 108 24 24 LYS C C 176.776 0.200 1 109 24 24 LYS CA C 56.410 0.200 1 110 24 24 LYS CB C 32.607 0.200 1 111 24 24 LYS N N 122.625 0.200 1 112 25 25 LYS H H 8.438 0.020 1 113 25 25 LYS C C 176.184 0.200 1 114 25 25 LYS CA C 56.376 0.200 1 115 25 25 LYS CB C 33.022 0.200 1 116 25 25 LYS N N 123.281 0.200 1 117 26 26 ALA C C 177.216 0.200 1 118 26 26 ALA CA C 52.526 0.200 1 119 26 26 ALA CB C 19.155 0.200 1 120 26 26 ALA N N 125.694 0.200 1 121 27 27 ALA H H 8.378 0.020 1 122 27 27 ALA C C 177.467 0.200 1 123 27 27 ALA CA C 52.497 0.200 1 124 27 27 ALA CB C 19.096 0.200 1 125 27 27 ALA N N 124.107 0.200 1 126 28 28 LYS C C 174.537 0.200 1 127 28 28 LYS CA C 54.199 0.200 1 128 28 28 LYS CB C 32.302 0.200 1 129 28 28 LYS N N 122.217 0.200 1 130 29 29 PRO C C 176.853 0.200 1 131 29 29 PRO CA C 63.250 0.200 1 132 29 29 PRO CB C 32.064 0.200 1 133 29 29 PRO N N 137.220 0.200 1 134 30 30 LYS C C 176.651 0.200 1 135 30 30 LYS CA C 56.449 0.200 1 136 30 30 LYS CB C 33.022 0.200 1 137 30 30 LYS N N 122.323 0.200 1 138 31 31 LYS C C 176.184 0.200 1 139 31 31 LYS CA C 56.348 0.200 1 140 31 31 LYS CB C 33.173 0.200 1 141 31 31 LYS N N 123.042 0.200 1 142 32 32 ALA C C 177.400 0.200 1 143 32 32 ALA CA C 52.639 0.200 1 144 32 32 ALA CB C 19.084 0.200 1 145 32 32 ALA N N 126.257 0.200 1 146 33 33 ALA C C 177.825 0.200 1 147 33 33 ALA CA C 52.795 0.200 1 148 33 33 ALA CB C 19.063 0.200 1 149 33 33 ALA N N 123.972 0.200 1 150 34 34 SER H H 8.379 0.020 1 151 34 34 SER C C 174.392 0.200 1 152 34 34 SER CA C 58.498 0.200 1 153 34 34 SER CB C 64.160 0.200 1 154 34 34 SER N N 115.512 0.200 1 155 35 35 LYS H H 8.451 0.020 1 156 35 35 LYS C C 175.915 0.200 1 157 35 35 LYS CA C 56.192 0.200 1 158 35 35 LYS CB C 33.194 0.200 1 159 35 35 LYS N N 123.446 0.200 1 160 36 36 ALA H H 8.425 0.020 1 161 36 36 ALA C C 175.505 0.200 1 162 36 36 ALA CA C 50.489 0.200 1 163 36 36 ALA CB C 17.787 0.200 1 164 36 36 ALA N N 127.027 0.200 1 165 37 37 PRO C C 177.008 0.200 1 166 37 37 PRO CA C 63.362 0.200 1 167 37 37 PRO CB C 32.004 0.200 1 168 37 37 PRO N N 135.759 0.200 1 169 38 38 SER H H 8.488 0.020 1 170 38 38 SER C C 174.560 0.200 1 171 38 38 SER CA C 58.586 0.200 1 172 38 38 SER CB C 64.154 0.200 1 173 38 38 SER N N 116.413 0.200 1 174 39 39 LYS H H 8.439 0.020 1 175 39 39 LYS C C 176.217 0.200 1 176 39 39 LYS CA C 56.318 0.200 1 177 39 39 LYS CB C 32.954 0.200 1 178 39 39 LYS N N 123.520 0.200 1 179 40 40 LYS C C 174.509 0.200 1 180 40 40 LYS CA C 54.366 0.200 1 181 40 40 LYS CB C 32.412 0.200 1 182 40 40 LYS N N 124.325 0.200 1 183 41 41 PRO C C 176.713 0.200 1 184 41 41 PRO CA C 63.225 0.200 1 185 41 41 PRO CB C 32.361 0.200 1 186 41 41 PRO N N 137.331 0.200 1 187 42 42 LYS C C 176.173 0.200 1 188 42 42 LYS CA C 56.240 0.200 1 189 42 42 LYS CB C 33.041 0.200 1 190 42 42 LYS N N 121.862 0.200 1 191 43 43 ALA C C 177.319 0.200 1 192 43 43 ALA CA C 52.503 0.200 1 193 43 43 ALA CB C 19.361 0.200 1 194 43 43 ALA N N 126.137 0.200 1 195 44 44 TPO H H 8.747 0.020 1 196 44 44 TPO C C 172.255 0.200 1 197 44 44 TPO CA C 59.771 0.200 1 198 44 44 TPO CB C 73.410 0.200 1 199 44 44 TPO N N 117.958 0.200 1 200 45 45 PRO C C 176.913 0.200 1 201 45 45 PRO CA C 63.534 0.200 1 202 45 45 PRO CB C 32.096 0.200 1 203 45 45 PRO N N 139.666 0.200 1 204 46 46 VAL H H 8.371 0.020 1 205 46 46 VAL C C 176.337 0.200 1 206 46 46 VAL CA C 63.020 0.200 1 207 46 46 VAL CB C 31.987 0.200 1 208 46 46 VAL N N 122.005 0.200 1 209 47 47 LYS C C 176.341 0.200 1 210 47 47 LYS CA C 56.362 0.200 1 211 47 47 LYS CB C 33.078 0.200 1 212 47 47 LYS N N 126.204 0.200 1 213 48 48 LYS H H 8.416 0.020 1 214 48 48 LYS C C 176.127 0.200 1 215 48 48 LYS CA C 56.432 0.200 1 216 48 48 LYS CB C 33.154 0.200 1 217 48 48 LYS N N 123.438 0.200 1 218 49 49 ALA C C 177.565 0.200 1 219 49 49 ALA CA C 52.575 0.200 1 220 49 49 ALA CB C 19.251 0.200 1 221 49 49 ALA N N 125.900 0.200 1 222 50 50 LYS H H 8.416 0.020 1 223 50 50 LYS C C 176.506 0.200 1 224 50 50 LYS CA C 56.328 0.200 1 225 50 50 LYS CB C 33.192 0.200 1 226 50 50 LYS N N 121.604 0.200 1 227 51 51 LYS C C 176.248 0.200 1 228 51 51 LYS CA C 56.268 0.200 1 229 51 51 LYS CB C 33.126 0.200 1 230 51 51 LYS N N 123.455 0.200 1 231 52 52 LYS H H 8.512 0.020 1 232 52 52 LYS C C 174.491 0.200 1 233 52 52 LYS CA C 54.401 0.200 1 234 52 52 LYS CB C 32.332 0.200 1 235 52 52 LYS N N 124.980 0.200 1 236 53 53 PRO C C 176.454 0.200 1 237 53 53 PRO CA C 63.185 0.200 1 238 53 53 PRO CB C 32.143 0.200 1 239 53 53 PRO N N 137.344 0.200 1 240 54 54 ALA H H 8.369 0.020 1 241 54 54 ALA C C 177.276 0.200 1 242 54 54 ALA CA C 52.462 0.200 1 243 54 54 ALA CB C 19.148 0.200 1 244 54 54 ALA N N 124.643 0.200 1 245 55 55 ALA H H 8.341 0.020 1 246 55 55 ALA C C 177.428 0.200 1 247 55 55 ALA CA C 52.441 0.200 1 248 55 55 ALA CB C 19.285 0.200 1 249 55 55 ALA N N 123.940 0.200 1 250 56 56 TPO H H 8.817 0.020 1 251 56 56 TPO C C 172.399 0.200 1 252 56 56 TPO CA C 60.003 0.200 1 253 56 56 TPO CB C 73.413 0.200 1 254 56 56 TPO N N 117.481 0.200 1 255 57 57 PRO C C 177.030 0.200 1 256 57 57 PRO CA C 63.554 0.200 1 257 57 57 PRO CB C 32.249 0.200 1 258 57 57 PRO N N 139.788 0.200 1 259 58 58 LYS H H 8.599 0.020 1 260 58 58 LYS C C 176.824 0.200 1 261 58 58 LYS CA C 56.385 0.200 1 262 58 58 LYS CB C 32.285 0.200 1 263 58 58 LYS N N 122.636 0.200 1 264 59 59 LYS C C 176.208 0.200 1 265 59 59 LYS CA C 56.226 0.200 1 266 59 59 LYS CB C 33.003 0.200 1 267 59 59 LYS N N 122.977 0.200 1 268 60 60 ALA C C 177.544 0.200 1 269 60 60 ALA CA C 52.496 0.200 1 270 60 60 ALA CB C 19.088 0.200 1 271 60 60 ALA N N 125.605 0.200 1 272 61 61 LYS C C 176.371 0.200 1 273 61 61 LYS CA C 56.416 0.200 1 274 61 61 LYS CB C 33.031 0.200 1 275 61 61 LYS N N 121.470 0.200 1 276 62 62 LYS H H 8.349 0.020 1 277 62 62 LYS C C 174.425 0.200 1 278 62 62 LYS CA C 54.390 0.200 1 279 62 62 LYS CB C 32.516 0.200 1 280 62 62 LYS N N 124.322 0.200 1 281 63 63 PRO C C 176.628 0.200 1 282 63 63 PRO CA C 63.096 0.200 1 283 63 63 PRO CB C 32.171 0.200 1 284 63 63 PRO N N 137.167 0.200 1 285 64 64 LYS H H 8.523 0.020 1 286 64 64 LYS C C 176.491 0.200 1 287 64 64 LYS CA C 56.734 0.200 1 288 64 64 LYS CB C 32.965 0.200 1 289 64 64 LYS N N 122.308 0.200 1 290 65 65 VAL H H 8.382 0.020 1 291 65 65 VAL C C 175.830 0.200 1 292 65 65 VAL CA C 62.513 0.200 1 293 65 65 VAL CB C 32.784 0.200 1 294 65 65 VAL N N 122.969 0.200 1 295 66 66 VAL C C 175.780 0.200 1 296 66 66 VAL CA C 62.436 0.200 1 297 66 66 VAL CB C 33.020 0.200 1 298 66 66 VAL N N 125.820 0.200 1 299 67 67 LYS H H 8.493 0.020 1 300 67 67 LYS C C 176.181 0.200 1 301 67 67 LYS CA C 56.305 0.200 1 302 67 67 LYS CB C 33.312 0.200 1 303 67 67 LYS N N 126.492 0.200 1 304 68 68 VAL H H 8.257 0.020 1 305 68 68 VAL C C 175.769 0.200 1 306 68 68 VAL CA C 62.463 0.200 1 307 68 68 VAL CB C 32.869 0.200 1 308 68 68 VAL N N 122.504 0.200 1 309 69 69 LYS H H 8.493 0.020 1 310 69 69 LYS C C 174.387 0.200 1 311 69 69 LYS CA C 54.450 0.200 1 312 69 69 LYS CB C 32.329 0.200 1 313 69 69 LYS N N 127.244 0.200 1 314 70 70 PRO C C 176.822 0.200 1 315 70 70 PRO CA C 63.043 0.200 1 316 70 70 PRO CB C 32.134 0.200 1 317 70 70 PRO N N 137.021 0.200 1 318 71 71 VAL H H 8.307 0.020 1 319 71 71 VAL C C 176.243 0.200 1 320 71 71 VAL CA C 62.547 0.200 1 321 71 71 VAL CB C 33.003 0.200 1 322 71 71 VAL N N 121.044 0.200 1 323 72 72 LYS C C 176.016 0.200 1 324 72 72 LYS CA C 56.527 0.200 1 325 72 72 LYS CB C 32.921 0.200 1 326 72 72 LYS N N 125.651 0.200 1 327 73 73 ALA C C 177.571 0.200 1 328 73 73 ALA CA C 52.705 0.200 1 329 73 73 ALA CB C 19.122 0.200 1 330 73 73 ALA N N 126.322 0.200 1 331 74 74 SER H H 8.416 0.020 1 332 74 74 SER C C 174.117 0.200 1 333 74 74 SER CA C 58.509 0.200 1 334 74 74 SER CB C 64.281 0.200 1 335 74 74 SER N N 116.120 0.200 1 336 75 75 LYS C C 174.427 0.200 1 337 75 75 LYS CA C 54.382 0.200 1 338 75 75 LYS CB C 32.480 0.200 1 339 75 75 LYS N N 124.306 0.200 1 340 76 76 PRO C C 176.807 0.200 1 341 76 76 PRO CA C 63.128 0.200 1 342 76 76 PRO CB C 32.162 0.200 1 343 76 76 PRO N N 137.318 0.200 1 344 77 77 LYS C C 176.683 0.200 1 345 77 77 LYS CA C 56.519 0.200 1 346 77 77 LYS CB C 32.748 0.200 1 347 77 77 LYS N N 122.357 0.200 1 348 78 78 LYS C C 176.131 0.200 1 349 78 78 LYS CA C 56.360 0.200 1 350 78 78 LYS CB C 33.182 0.200 1 351 78 78 LYS N N 123.182 0.200 1 352 79 79 ALA C C 177.597 0.200 1 353 79 79 ALA CA C 52.403 0.200 1 354 79 79 ALA CB C 19.175 0.200 1 355 79 79 ALA N N 126.278 0.200 1 356 80 80 LYS H H 8.447 0.020 1 357 80 80 LYS C C 176.707 0.200 1 358 80 80 LYS CA C 56.646 0.200 1 359 80 80 LYS CB C 33.043 0.200 1 360 80 80 LYS N N 121.386 0.200 1 361 81 81 THR C C 174.235 0.200 1 362 81 81 THR CA C 62.298 0.200 1 363 81 81 THR CB C 70.145 0.200 1 364 81 81 THR N N 116.821 0.200 1 365 82 82 VAL H H 8.373 0.020 1 366 82 82 VAL C C 175.695 0.200 1 367 82 82 VAL CA C 62.198 0.200 1 368 82 82 VAL CB C 32.636 0.200 1 369 82 82 VAL N N 123.751 0.200 1 370 83 83 LYS H H 8.518 0.020 1 371 83 83 LYS C C 174.359 0.200 1 372 83 83 LYS CA C 54.372 0.200 1 373 83 83 LYS CB C 32.424 0.200 1 374 83 83 LYS N N 127.283 0.200 1 375 84 84 PRO C C 176.864 0.200 1 376 84 84 PRO CA C 63.260 0.200 1 377 84 84 PRO CB C 31.954 0.200 1 378 84 84 PRO N N 137.118 0.200 1 379 85 85 LYS C C 176.514 0.200 1 380 85 85 LYS CA C 56.387 0.200 1 381 85 85 LYS CB C 32.953 0.200 1 382 85 85 LYS N N 122.115 0.200 1 383 86 86 ALA C C 177.805 0.200 1 384 86 86 ALA CA C 52.564 0.200 1 385 86 86 ALA CB C 19.168 0.200 1 386 86 86 ALA N N 125.810 0.200 1 387 87 87 LYS H H 8.472 0.020 1 388 87 87 LYS C C 176.860 0.200 1 389 87 87 LYS CA C 56.973 0.200 1 390 87 87 LYS CB C 33.573 0.200 1 391 87 87 LYS N N 121.303 0.200 1 392 88 88 SER H H 8.527 0.020 1 393 88 88 SER C C 174.751 0.200 1 394 88 88 SER CA C 58.393 0.200 1 395 88 88 SER CB C 64.133 0.200 1 396 88 88 SER N N 117.184 0.200 1 397 89 89 SER H H 8.488 0.020 1 398 89 89 SER C C 174.382 0.200 1 399 89 89 SER N N 118.157 0.200 1 400 90 90 ALA H H 8.364 0.020 1 401 90 90 ALA C C 177.825 0.200 1 402 90 90 ALA CA C 53.263 0.200 1 403 90 90 ALA CB C 19.033 0.200 1 404 90 90 ALA N N 126.115 0.200 1 405 91 91 LYS H H 8.343 0.020 1 406 91 91 LYS C C 176.767 0.200 1 407 91 91 LYS N N 120.745 0.200 1 408 92 92 ARG H H 8.419 0.020 1 409 92 92 ARG C C 176.101 0.200 1 410 92 92 ARG CA C 56.453 0.200 1 411 92 92 ARG CB C 33.243 0.200 1 412 92 92 ARG N N 122.582 0.200 1 413 93 93 ALA C C 177.782 0.200 1 414 93 93 ALA CA C 52.419 0.200 1 415 93 93 ALA CB C 19.061 0.200 1 416 93 93 ALA N N 125.674 0.200 1 417 94 94 SER H H 8.412 0.020 1 418 94 94 SER C C 174.710 0.200 1 419 94 94 SER N N 115.658 0.200 1 420 95 95 LYS H H 8.477 0.020 1 421 95 95 LYS C C 176.628 0.200 1 422 95 95 LYS CA C 56.626 0.200 1 423 95 95 LYS CB C 32.427 0.200 1 424 95 95 LYS N N 123.634 0.200 1 425 96 96 LYS H H 8.363 0.020 1 426 96 96 LYS C C 176.809 0.200 1 427 96 96 LYS N N 122.612 0.200 1 428 97 97 LYS C C 176.629 0.200 1 429 97 97 LYS CA C 56.429 0.200 1 430 97 97 LYS CB C 32.738 0.200 1 431 97 97 LYS N N 121.855 0.200 1 432 98 98 ARG H H 8.452 0.020 1 433 98 98 ARG C C 176.191 0.200 1 434 98 98 ARG CA C 55.873 0.200 1 435 98 98 ARG CB C 31.193 0.200 1 436 98 98 ARG N N 122.914 0.200 1 437 99 99 SER H H 8.502 0.020 1 438 99 99 SER C C 173.582 0.200 1 439 99 99 SER CA C 58.668 0.200 1 440 99 99 SER CB C 64.182 0.200 1 441 99 99 SER N N 118.267 0.200 1 442 100 100 HIS N N 125.393 0.200 1 stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $TOPSPIN $SPARKY $NMRPipe $NMRView stop_ loop_ _Experiment_label '2D 1H-15N-HETNOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name pT-C-H1.0 _Atom_one_atom_name N _Atom_two_atom_name H _Heteronuclear_NOE_value_type 'peak height' _NOE_reference_value 0.87 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 GLU -0.365 0.012 5 LYS -0.182 0.015 6 ARG 0.023 0.020 7 SER 0.211 0.021 8 VAL 0.183 0.018 9 ALA -0.045 0.016 10 PHE 0.212 0.017 11 LYS 0.174 0.017 12 LYS 0.122 0.020 13 THR 0.135 0.022 15 LYS 0.080 0.013 16 GLU -0.018 0.016 17 VAL 0.161 0.035 18 LYS 0.044 0.015 20 VAL 0.042 0.031 21 ALA 0.086 0.021 22 TPO 0.164 0.028 24 LYS 0.190 0.034 25 LYS 0.149 0.028 27 ALA 0.116 0.021 34 SER -0.181 0.019 35 LYS 0.216 0.020 36 ALA -0.028 0.016 38 SER -0.176 0.025 39 LYS -0.006 0.013 44 TPO 0.103 0.049 46 VAL 0.043 0.023 48 LYS 0.078 0.029 50 LYS 0.065 0.029 52 LYS -0.094 0.025 54 ALA 0.179 0.029 55 ALA 0.137 0.016 56 TPO 0.105 0.027 58 LYS 0.190 0.024 62 LYS 0.052 0.021 64 LYS 0.050 0.038 65 VAL 0.116 0.017 67 LYS 0.019 0.016 68 VAL -0.014 0.019 69 LYS -0.096 0.019 71 VAL -0.126 0.020 74 SER -0.077 0.024 80 LYS 0.016 0.019 82 VAL -0.004 0.020 83 LYS -0.107 0.016 87 LYS -0.043 0.019 88 SER 0.294 0.032 89 SER 0.412 0.048 90 ALA 0.135 0.022 91 LYS 0.007 0.016 92 ARG 0.131 0.012 94 SER 0.215 0.035 95 LYS 0.141 0.031 96 LYS 0.264 0.022 98 ARG -0.004 0.022 99 SER -0.055 0.044 stop_ save_