data_50298 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; phosphorylated BAF ; _BMRB_accession_number 50298 _BMRB_flat_file_name bmr50298.str _Entry_type original _Submission_date 2020-05-26 _Accession_date 2020-05-26 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'BAF phosphorylated on Thr3 and Ser4' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marcelot Agathe . . 2 Zinn-Justin Sophie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 253 "13C chemical shifts" 258 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-06-27 original BMRB . stop_ _Original_release_date 2020-05-27 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Double phosphorylation of BAF by VRK1 strongly impacts its conformational dynamics,but does not affect emerin and lamin A/C binding ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marcelot Agathe . . 2 Zinn-Justin Sophie . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name pBAF _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pBAF $entity_1 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 89 _Mol_residue_sequence ; GTXXQKHRDFVAEPMGEKPV GSLAGIGEVLGKKLEERGFD KAYVVLGQFLVLKKDEDLFR EWLKDTAGANAKQSRDAFGA LREWADAFL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 THR 3 TPO 4 SEP 5 GLN 6 LYS 7 HIS 8 ARG 9 ASP 10 PHE 11 VAL 12 ALA 13 GLU 14 PRO 15 MET 16 GLY 17 GLU 18 LYS 19 PRO 20 VAL 21 GLY 22 SER 23 LEU 24 ALA 25 GLY 26 ILE 27 GLY 28 GLU 29 VAL 30 LEU 31 GLY 32 LYS 33 LYS 34 LEU 35 GLU 36 GLU 37 ARG 38 GLY 39 PHE 40 ASP 41 LYS 42 ALA 43 TYR 44 VAL 45 VAL 46 LEU 47 GLY 48 GLN 49 PHE 50 LEU 51 VAL 52 LEU 53 LYS 54 LYS 55 ASP 56 GLU 57 ASP 58 LEU 59 PHE 60 ARG 61 GLU 62 TRP 63 LEU 64 LYS 65 ASP 66 THR 67 ALA 68 GLY 69 ALA 70 ASN 71 ALA 72 LYS 73 GLN 74 SER 75 ARG 76 ASP 77 ALA 78 PHE 79 GLY 80 ALA 81 LEU 82 ARG 83 GLU 84 TRP 85 ALA 86 ASP 87 ALA 88 PHE 89 LEU 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_ 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_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'Cys are ala-mutated' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pET-M13 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 $entity_1 350 uM '[U-98% 15N]' D2O 10 % 'natural abundance' DSS 1 uM 'natural abundance' 'potassium phosphate' 40 uM 'natural abundance' 'sodium chloride' 150 uM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE NEO' _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _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' 200 . mM pH 7.2 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 carbon' ppm 0 internal direct . . . 1 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 na N 15 nitrogen na 0 na direct . . . 1 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 $software_2 stop_ loop_ _Experiment_label '3D HNCA' '3D HNCO' '3D CBCA(CO)NH' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name pBAF _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 GLY C C 170.960 0.000 1 2 1 1 GLY CA C 43.469 0.000 1 3 2 2 THR H H 8.561 0.059 1 4 2 2 THR HA H 4.249 0.003 1 5 2 2 THR HB H 4.447 0.001 1 6 2 2 THR C C 175.241 0.000 1 7 2 2 THR CA C 62.695 0.037 1 8 2 2 THR CB C 69.901 0.025 1 9 2 2 THR N N 114.735 0.218 1 10 3 3 TPO H H 10.233 0.071 1 11 3 3 TPO HA H 3.847 0.002 1 12 3 3 TPO HB H 4.319 0.000 1 13 3 3 TPO C C 175.735 0.014 1 14 3 3 TPO CA C 66.996 0.099 1 15 3 3 TPO CB C 70.872 0.137 1 16 3 3 TPO N N 121.909 0.177 1 17 4 4 SEP H H 9.202 0.040 1 18 4 4 SEP HA H 4.196 0.010 1 19 4 4 SEP HB2 H 3.907 0.004 1 20 4 4 SEP C C 176.943 0.000 1 21 4 4 SEP CA C 60.108 0.061 1 22 4 4 SEP CB C 63.522 0.048 1 23 4 4 SEP N N 117.857 0.111 1 24 5 5 GLN H H 7.751 0.028 1 25 5 5 GLN HA H 3.837 0.000 1 26 5 5 GLN HB2 H 2.105 0.000 1 27 5 5 GLN C C 177.473 0.020 1 28 5 5 GLN CA C 58.562 0.018 1 29 5 5 GLN CB C 28.012 0.000 1 30 5 5 GLN N N 124.993 0.141 1 31 6 6 LYS H H 8.570 0.041 1 32 6 6 LYS HA H 4.044 0.000 1 33 6 6 LYS HB2 H 1.903 0.000 2 34 6 6 LYS HB3 H 1.680 0.000 2 35 6 6 LYS C C 180.784 0.061 1 36 6 6 LYS CA C 59.830 0.013 1 37 6 6 LYS CB C 32.049 0.000 1 38 6 6 LYS N N 119.655 0.082 1 39 7 7 HIS H H 8.744 0.045 1 40 7 7 HIS HA H 3.839 0.000 1 41 7 7 HIS HB2 H 3.363 0.000 2 42 7 7 HIS HB3 H 2.924 0.000 2 43 7 7 HIS C C 176.053 0.069 1 44 7 7 HIS CA C 60.634 0.069 1 45 7 7 HIS CB C 31.098 0.000 1 46 7 7 HIS N N 119.961 0.175 1 47 8 8 ARG H H 8.331 0.033 1 48 8 8 ARG HA H 3.886 0.000 1 49 8 8 ARG HB2 H 2.012 0.000 1 50 8 8 ARG C C 179.030 0.082 1 51 8 8 ARG CA C 59.944 0.022 1 52 8 8 ARG CB C 30.618 0.000 1 53 8 8 ARG N N 118.238 0.171 1 54 9 9 ASP H H 8.538 0.040 1 55 9 9 ASP HA H 4.312 0.004 1 56 9 9 ASP HB2 H 2.631 0.024 2 57 9 9 ASP HB3 H 2.565 0.000 2 58 9 9 ASP C C 177.352 0.036 1 59 9 9 ASP CA C 56.387 0.097 1 60 9 9 ASP CB C 40.259 0.070 1 61 9 9 ASP N N 117.646 0.084 1 62 10 10 PHE H H 8.072 0.040 1 63 10 10 PHE HA H 4.914 0.000 1 64 10 10 PHE C C 177.438 0.045 1 65 10 10 PHE CA C 61.798 0.025 1 66 10 10 PHE CB C 40.227 0.000 1 67 10 10 PHE N N 118.914 0.090 1 68 11 11 VAL H H 8.118 0.051 1 69 11 11 VAL HA H 4.151 0.000 1 70 11 11 VAL HB H 2.187 0.000 1 71 11 11 VAL C C 174.866 0.014 1 72 11 11 VAL CA C 63.502 0.006 1 73 11 11 VAL CB C 31.692 0.000 1 74 11 11 VAL N N 109.152 0.186 1 75 12 12 ALA H H 7.083 0.027 1 76 12 12 ALA HA H 4.269 0.000 1 77 12 12 ALA HB H 1.437 0.000 1 78 12 12 ALA C C 177.058 0.025 1 79 12 12 ALA CA C 52.708 0.000 1 80 12 12 ALA CB C 20.396 0.000 1 81 12 12 ALA N N 118.315 0.146 1 82 13 13 GLU H H 7.289 0.021 1 83 13 13 GLU HB2 H 1.816 0.000 1 84 13 13 GLU C C 172.612 0.000 1 85 13 13 GLU CA C 53.290 0.037 1 86 13 13 GLU CB C 29.955 0.056 1 87 13 13 GLU N N 113.147 0.154 1 88 14 14 PRO HA H 3.815 0.000 1 89 14 14 PRO HB2 H 2.432 0.000 2 90 14 14 PRO HB3 H 1.544 0.000 2 91 14 14 PRO C C 175.902 0.000 1 92 14 14 PRO CA C 64.083 0.000 1 93 14 14 PRO CB C 31.464 0.000 1 94 15 15 MET H H 8.159 0.033 1 95 15 15 MET HA H 4.152 0.000 1 96 15 15 MET C C 176.481 0.036 1 97 15 15 MET CA C 56.835 0.000 1 98 15 15 MET CB C 33.692 0.000 1 99 15 15 MET N N 123.564 0.041 1 100 16 16 GLY H H 10.177 0.053 1 101 16 16 GLY HA2 H 3.582 0.000 1 102 16 16 GLY C C 176.531 0.000 1 103 16 16 GLY CA C 48.024 0.014 1 104 16 16 GLY N N 112.547 0.215 1 105 17 17 GLU H H 8.823 0.040 1 106 17 17 GLU HA H 4.413 0.000 1 107 17 17 GLU HB2 H 1.560 0.000 1 108 17 17 GLU C C 175.830 0.011 1 109 17 17 GLU CA C 54.762 0.000 1 110 17 17 GLU CB C 28.869 0.000 1 111 17 17 GLU N N 127.685 0.168 1 112 18 18 LYS H H 8.565 0.043 1 113 18 18 LYS C C 175.875 0.000 1 114 18 18 LYS CA C 56.861 0.000 1 115 18 18 LYS N N 121.315 0.066 1 116 19 19 PRO HA H 4.602 0.000 1 117 19 19 PRO C C 177.250 0.000 1 118 19 19 PRO CA C 62.213 0.006 1 119 19 19 PRO CB C 32.904 0.000 1 120 20 20 VAL H H 8.229 0.036 1 121 20 20 VAL HA H 3.381 0.000 1 122 20 20 VAL HB H 1.559 0.000 1 123 20 20 VAL C C 175.108 0.001 1 124 20 20 VAL CA C 65.867 0.016 1 125 20 20 VAL CB C 31.895 0.000 1 126 20 20 VAL N N 121.706 0.038 1 127 21 21 GLY H H 8.332 0.039 1 128 21 21 GLY HA2 H 3.901 0.000 2 129 21 21 GLY HA3 H 3.585 0.000 2 130 21 21 GLY C C 174.074 0.009 1 131 21 21 GLY CA C 45.465 0.005 1 132 21 21 GLY N N 105.919 0.061 1 133 22 22 SER H H 7.771 0.039 1 134 22 22 SER HA H 4.233 0.008 1 135 22 22 SER HB2 H 3.934 0.023 2 136 22 22 SER HB3 H 4.008 0.000 2 137 22 22 SER C C 174.784 0.013 1 138 22 22 SER CA C 60.506 0.023 1 139 22 22 SER CB C 63.457 0.042 1 140 22 22 SER N N 114.255 0.075 1 141 23 23 LEU H H 7.682 0.040 1 142 23 23 LEU HA H 3.142 0.000 1 143 23 23 LEU C C 176.553 0.000 1 144 23 23 LEU CA C 54.934 0.090 1 145 23 23 LEU CB C 41.722 0.000 1 146 23 23 LEU N N 122.996 0.059 1 147 24 24 ALA H H 5.422 0.001 1 148 24 24 ALA HA H 3.696 0.000 1 149 24 24 ALA HB H 1.176 0.000 1 150 24 24 ALA C C 174.005 0.000 1 151 24 24 ALA CA C 53.330 0.000 1 152 24 24 ALA CB C 18.777 0.000 1 153 24 24 ALA N N 125.477 0.088 1 154 25 25 GLY H H 8.414 0.041 1 155 25 25 GLY HA2 H 4.474 0.000 2 156 25 25 GLY HA3 H 3.787 0.000 2 157 25 25 GLY C C 173.422 0.033 1 158 25 25 GLY CA C 45.361 0.012 1 159 25 25 GLY N N 107.408 0.073 1 160 26 26 ILE H H 7.344 0.035 1 161 26 26 ILE HA H 3.946 0.000 1 162 26 26 ILE HB H 2.365 0.000 1 163 26 26 ILE C C 175.316 0.030 1 164 26 26 ILE CA C 58.509 0.060 1 165 26 26 ILE CB C 32.961 0.000 1 166 26 26 ILE N N 118.421 0.081 1 167 27 27 GLY H H 7.053 0.040 1 168 27 27 GLY HA2 H 4.269 0.000 2 169 27 27 GLY HA3 H 3.817 0.000 2 170 27 27 GLY C C 174.159 0.019 1 171 27 27 GLY CA C 44.264 0.002 1 172 27 27 GLY N N 112.462 0.158 1 173 28 28 GLU H H 8.606 0.042 1 174 28 28 GLU HA H 3.840 0.000 1 175 28 28 GLU HB2 H 2.104 0.000 2 176 28 28 GLU HB3 H 1.924 0.000 2 177 28 28 GLU C C 179.097 0.002 1 178 28 28 GLU CA C 59.988 0.008 1 179 28 28 GLU CB C 29.786 0.000 1 180 28 28 GLU N N 119.045 0.096 1 181 29 29 VAL H H 8.159 0.045 1 182 29 29 VAL HA H 3.570 0.000 1 183 29 29 VAL HB H 1.989 0.000 1 184 29 29 VAL C C 178.495 0.008 1 185 29 29 VAL CA C 66.362 0.009 1 186 29 29 VAL CB C 31.349 0.000 1 187 29 29 VAL N N 119.591 0.055 1 188 30 30 LEU H H 7.997 0.038 1 189 30 30 LEU HA H 3.934 0.000 1 190 30 30 LEU HB2 H 1.565 0.000 2 191 30 30 LEU HB3 H 1.290 0.000 2 192 30 30 LEU C C 178.919 0.004 1 193 30 30 LEU CA C 57.756 0.050 1 194 30 30 LEU CB C 42.094 0.000 1 195 30 30 LEU N N 120.798 0.060 1 196 31 31 GLY H H 8.765 0.047 1 197 31 31 GLY HA2 H 3.815 0.000 2 198 31 31 GLY HA3 H 3.259 0.000 2 199 31 31 GLY C C 175.179 0.001 1 200 31 31 GLY CA C 47.305 0.021 1 201 31 31 GLY N N 106.595 0.077 1 202 32 32 LYS H H 7.532 0.040 1 203 32 32 LYS HA H 4.046 0.001 1 204 32 32 LYS HB2 H 1.824 0.006 1 205 32 32 LYS C C 179.082 0.002 1 206 32 32 LYS CA C 58.884 0.115 1 207 32 32 LYS CB C 31.966 0.018 1 208 32 32 LYS N N 121.174 0.078 1 209 33 33 LYS H H 7.499 0.040 1 210 33 33 LYS HA H 4.042 0.000 1 211 33 33 LYS HB2 H 1.895 0.000 2 212 33 33 LYS HB3 H 1.679 0.000 2 213 33 33 LYS C C 179.735 0.004 1 214 33 33 LYS CA C 58.827 0.000 1 215 33 33 LYS CB C 32.117 0.000 1 216 33 33 LYS N N 118.796 0.075 1 217 34 34 LEU H H 8.241 0.042 1 218 34 34 LEU HA H 3.794 0.000 1 219 34 34 LEU HB2 H 1.875 0.000 1 220 34 34 LEU C C 179.594 0.017 1 221 34 34 LEU CA C 58.553 0.009 1 222 34 34 LEU CB C 40.223 0.000 1 223 34 34 LEU N N 119.470 0.048 1 224 35 35 GLU H H 8.795 0.040 1 225 35 35 GLU HA H 3.274 0.000 1 226 35 35 GLU HB2 H 2.217 0.000 2 227 35 35 GLU HB3 H 2.011 0.000 2 228 35 35 GLU C C 180.650 0.009 1 229 35 35 GLU CA C 60.542 0.000 1 230 35 35 GLU CB C 29.322 0.000 1 231 35 35 GLU N N 121.786 0.061 1 232 36 36 GLU H H 8.225 0.039 1 233 36 36 GLU HA H 3.987 0.000 1 234 36 36 GLU HB2 H 2.101 0.000 1 235 36 36 GLU C C 177.952 0.007 1 236 36 36 GLU CA C 58.832 0.006 1 237 36 36 GLU CB C 29.348 0.000 1 238 36 36 GLU N N 120.304 0.078 1 239 37 37 ARG H H 7.387 0.040 1 240 37 37 ARG HA H 4.404 0.000 1 241 37 37 ARG HB2 H 2.323 0.000 2 242 37 37 ARG HB3 H 1.891 0.000 2 243 37 37 ARG C C 175.381 0.004 1 244 37 37 ARG CA C 54.741 0.014 1 245 37 37 ARG CB C 30.075 0.000 1 246 37 37 ARG N N 116.497 0.065 1 247 38 38 GLY H H 7.832 0.041 1 248 38 38 GLY HA2 H 4.158 0.000 2 249 38 38 GLY HA3 H 3.579 0.000 2 250 38 38 GLY C C 173.957 0.008 1 251 38 38 GLY CA C 44.969 0.005 1 252 38 38 GLY N N 106.324 0.071 1 253 39 39 PHE H H 8.434 0.038 1 254 39 39 PHE HA H 4.270 0.000 1 255 39 39 PHE HB2 H 2.817 0.000 1 256 39 39 PHE C C 173.134 0.000 1 257 39 39 PHE CA C 55.854 0.005 1 258 39 39 PHE CB C 38.069 0.000 1 259 39 39 PHE N N 122.862 0.072 1 260 40 40 ASP H H 8.182 0.040 1 261 40 40 ASP HA H 4.157 0.000 1 262 40 40 ASP HB2 H 2.470 0.000 2 263 40 40 ASP HB3 H 2.680 0.000 2 264 40 40 ASP C C 176.981 0.009 1 265 40 40 ASP CA C 54.557 0.021 1 266 40 40 ASP CB C 40.113 0.000 1 267 40 40 ASP N N 112.335 0.044 1 268 41 41 LYS H H 7.021 0.041 1 269 41 41 LYS HA H 4.518 0.000 1 270 41 41 LYS C C 176.363 0.008 1 271 41 41 LYS CA C 53.633 0.026 1 272 41 41 LYS CB C 35.553 0.000 1 273 41 41 LYS N N 119.131 0.080 1 274 42 42 ALA H H 8.435 0.035 1 275 42 42 ALA HA H 3.681 0.000 1 276 42 42 ALA HB H 1.319 0.000 1 277 42 42 ALA C C 179.695 0.004 1 278 42 42 ALA CA C 56.392 0.003 1 279 42 42 ALA CB C 16.785 0.000 1 280 42 42 ALA N N 125.873 0.083 1 281 43 43 TYR H H 9.466 0.041 1 282 43 43 TYR HA H 4.467 0.000 1 283 43 43 TYR HB2 H 3.128 0.000 1 284 43 43 TYR C C 176.729 0.011 1 285 43 43 TYR CA C 60.113 0.052 1 286 43 43 TYR CB C 36.156 0.000 1 287 43 43 TYR N N 114.552 0.082 1 288 44 44 VAL H H 7.211 0.040 1 289 44 44 VAL HA H 3.447 0.000 1 290 44 44 VAL HB H 1.910 0.000 1 291 44 44 VAL C C 177.944 0.004 1 292 44 44 VAL CA C 64.817 0.016 1 293 44 44 VAL CB C 31.906 0.000 1 294 44 44 VAL N N 124.521 0.065 1 295 45 45 VAL H H 6.965 0.037 1 296 45 45 VAL HA H 3.654 0.000 1 297 45 45 VAL C C 178.044 0.000 1 298 45 45 VAL CA C 66.243 0.015 1 299 45 45 VAL CB C 30.628 0.000 1 300 45 45 VAL N N 118.419 0.042 1 301 46 46 LEU H H 8.322 0.036 1 302 46 46 LEU HA H 3.920 0.000 1 303 46 46 LEU HB2 H 1.052 0.000 1 304 46 46 LEU C C 178.288 0.013 1 305 46 46 LEU CA C 58.613 0.007 1 306 46 46 LEU CB C 39.633 0.000 1 307 46 46 LEU N N 120.165 0.092 1 308 47 47 GLY H H 8.570 0.039 1 309 47 47 GLY HA2 H 3.896 0.000 1 310 47 47 GLY C C 173.674 0.006 1 311 47 47 GLY CA C 49.917 0.012 1 312 47 47 GLY N N 106.454 0.056 1 313 48 48 GLN H H 7.562 0.033 1 314 48 48 GLN HA H 4.107 0.000 1 315 48 48 GLN HB2 H 1.642 0.000 1 316 48 48 GLN C C 177.305 0.005 1 317 48 48 GLN CA C 57.803 0.029 1 318 48 48 GLN CB C 29.187 0.000 1 319 48 48 GLN N N 122.962 0.058 1 320 49 49 PHE H H 8.212 0.038 1 321 49 49 PHE C C 176.082 0.003 1 322 49 49 PHE CA C 60.923 0.040 1 323 49 49 PHE CB C 38.860 0.000 1 324 49 49 PHE N N 119.898 0.073 1 325 50 50 LEU H H 8.481 0.040 1 326 50 50 LEU HA H 3.847 0.000 1 327 50 50 LEU HB2 H 1.788 0.000 2 328 50 50 LEU HB3 H 2.347 0.000 2 329 50 50 LEU C C 180.466 0.007 1 330 50 50 LEU CA C 57.722 0.010 1 331 50 50 LEU CB C 40.281 0.000 1 332 50 50 LEU N N 119.146 0.064 1 333 51 51 VAL H H 8.881 0.046 1 334 51 51 VAL HA H 3.886 0.000 1 335 51 51 VAL HB H 2.027 0.000 1 336 51 51 VAL C C 177.845 0.028 1 337 51 51 VAL CA C 66.502 0.009 1 338 51 51 VAL CB C 31.027 0.000 1 339 51 51 VAL N N 121.728 0.097 1 340 52 52 LEU H H 7.579 0.040 1 341 52 52 LEU HA H 4.228 0.000 1 342 52 52 LEU HB2 H 1.746 0.000 1 343 52 52 LEU C C 175.427 0.005 1 344 52 52 LEU CA C 54.137 0.008 1 345 52 52 LEU CB C 39.676 0.000 1 346 52 52 LEU N N 117.738 0.060 1 347 53 53 LYS H H 8.229 0.041 1 348 53 53 LYS HA H 3.904 0.000 1 349 53 53 LYS HB2 H 1.848 0.000 1 350 53 53 LYS C C 175.554 0.015 1 351 53 53 LYS CA C 57.072 0.008 1 352 53 53 LYS CB C 27.765 0.000 1 353 53 53 LYS N N 116.032 0.101 1 354 54 54 LYS H H 8.306 0.042 1 355 54 54 LYS HB2 H 2.111 0.000 1 356 54 54 LYS C C 175.031 0.007 1 357 54 54 LYS CA C 55.848 0.031 1 358 54 54 LYS CB C 29.210 0.000 1 359 54 54 LYS N N 108.223 0.068 1 360 55 55 ASP H H 7.223 0.036 1 361 55 55 ASP HA H 4.411 0.000 1 362 55 55 ASP HB2 H 2.916 0.000 2 363 55 55 ASP HB3 H 2.423 0.000 2 364 55 55 ASP C C 175.954 0.002 1 365 55 55 ASP CA C 54.887 0.029 1 366 55 55 ASP CB C 43.765 0.000 1 367 55 55 ASP N N 119.268 0.064 1 368 56 56 GLU H H 8.786 0.040 1 369 56 56 GLU HA H 2.901 0.000 1 370 56 56 GLU HB2 H 1.240 0.000 1 371 56 56 GLU C C 177.711 0.020 1 372 56 56 GLU CA C 59.997 0.001 1 373 56 56 GLU CB C 29.602 0.000 1 374 56 56 GLU N N 128.886 0.124 1 375 57 57 ASP H H 8.010 0.038 1 376 57 57 ASP HA H 4.212 0.000 1 377 57 57 ASP HB2 H 2.607 0.000 1 378 57 57 ASP C C 179.535 0.003 1 379 57 57 ASP CA C 57.679 0.009 1 380 57 57 ASP CB C 40.125 0.000 1 381 57 57 ASP N N 118.877 0.048 1 382 58 58 LEU H H 8.969 0.037 1 383 58 58 LEU HA H 4.041 0.000 1 384 58 58 LEU HB2 H 2.598 0.000 2 385 58 58 LEU HB3 H 1.481 0.000 2 386 58 58 LEU C C 180.723 0.005 1 387 58 58 LEU CA C 57.635 0.035 1 388 58 58 LEU CB C 42.054 0.000 1 389 58 58 LEU N N 119.594 0.042 1 390 59 59 PHE H H 8.775 0.042 1 391 59 59 PHE HA H 4.128 0.000 1 392 59 59 PHE C C 176.417 0.013 1 393 59 59 PHE CA C 62.698 0.033 1 394 59 59 PHE CB C 39.406 0.000 1 395 59 59 PHE N N 121.066 0.048 1 396 60 60 ARG H H 8.856 0.038 1 397 60 60 ARG HA H 3.801 0.000 1 398 60 60 ARG HB2 H 1.912 0.000 1 399 60 60 ARG C C 178.875 0.011 1 400 60 60 ARG CA C 60.425 0.014 1 401 60 60 ARG CB C 29.485 0.000 1 402 60 60 ARG N N 119.620 0.058 1 403 61 61 GLU H H 7.988 0.040 1 404 61 61 GLU HA H 3.827 0.000 1 405 61 61 GLU HB2 H 1.996 0.000 1 406 61 61 GLU C C 177.655 0.002 1 407 61 61 GLU CA C 59.060 0.005 1 408 61 61 GLU CB C 29.097 0.000 1 409 61 61 GLU N N 119.314 0.068 1 410 62 62 TRP H H 8.091 0.036 1 411 62 62 TRP HA H 4.137 0.000 1 412 62 62 TRP HB2 H 3.174 0.000 1 413 62 62 TRP C C 179.087 0.003 1 414 62 62 TRP CA C 61.933 0.010 1 415 62 62 TRP CB C 27.195 0.000 1 416 62 62 TRP N N 120.877 0.054 1 417 63 63 LEU H H 8.580 0.038 1 418 63 63 LEU C C 179.822 0.009 1 419 63 63 LEU CA C 57.253 0.045 1 420 63 63 LEU CB C 40.858 0.000 1 421 63 63 LEU N N 123.320 0.064 1 422 64 64 LYS H H 8.015 0.033 1 423 64 64 LYS HA H 3.892 0.000 1 424 64 64 LYS HB2 H 1.777 0.000 1 425 64 64 LYS C C 178.831 0.001 1 426 64 64 LYS CA C 59.765 0.002 1 427 64 64 LYS CB C 31.809 0.000 1 428 64 64 LYS N N 121.752 0.076 1 429 65 65 ASP H H 8.294 0.039 1 430 65 65 ASP HA H 4.101 0.000 1 431 65 65 ASP HB2 H 2.439 0.000 1 432 65 65 ASP C C 177.788 0.011 1 433 65 65 ASP CA C 57.107 0.004 1 434 65 65 ASP CB C 40.921 0.000 1 435 65 65 ASP N N 119.949 0.058 1 436 66 66 THR H H 8.065 0.040 1 437 66 66 THR HA H 3.565 0.007 1 438 66 66 THR HB H 2.575 0.001 1 439 66 66 THR C C 174.341 0.016 1 440 66 66 THR CA C 65.278 0.040 1 441 66 66 THR CB C 68.408 0.139 1 442 66 66 THR N N 113.179 0.073 1 443 67 67 ALA H H 7.266 0.039 1 444 67 67 ALA HA H 4.331 0.000 1 445 67 67 ALA HB H 0.878 0.000 1 446 67 67 ALA C C 175.214 0.031 1 447 67 67 ALA CA C 50.439 0.001 1 448 67 67 ALA CB C 20.816 0.000 1 449 67 67 ALA N N 118.638 0.057 1 450 68 68 GLY H H 7.528 0.039 1 451 68 68 GLY HA2 H 3.764 0.000 1 452 68 68 GLY C C 174.835 0.001 1 453 68 68 GLY CA C 45.922 0.033 1 454 68 68 GLY N N 106.522 0.056 1 455 69 69 ALA H H 6.563 0.037 1 456 69 69 ALA HA H 4.074 0.000 1 457 69 69 ALA HB H 0.924 0.013 1 458 69 69 ALA C C 177.041 0.003 1 459 69 69 ALA CA C 52.024 0.044 1 460 69 69 ALA CB C 20.957 0.111 1 461 69 69 ALA N N 120.590 0.049 1 462 70 70 ASN H H 8.821 0.038 1 463 70 70 ASN HA H 4.620 0.002 1 464 70 70 ASN HB2 H 3.269 0.010 2 465 70 70 ASN HB3 H 2.770 0.002 2 466 70 70 ASN C C 175.586 0.009 1 467 70 70 ASN CA C 50.800 0.068 1 468 70 70 ASN CB C 38.672 0.107 1 469 70 70 ASN N N 120.324 0.052 1 470 71 71 ALA H H 8.348 0.037 1 471 71 71 ALA HA H 3.830 0.017 1 472 71 71 ALA HB H 1.296 0.005 1 473 71 71 ALA C C 179.517 0.020 1 474 71 71 ALA CA C 55.581 0.106 1 475 71 71 ALA CB C 18.244 0.024 1 476 71 71 ALA N N 120.123 0.123 1 477 72 72 LYS H H 8.020 0.041 1 478 72 72 LYS HA H 3.868 0.010 1 479 72 72 LYS HB2 H 1.698 0.004 1 480 72 72 LYS HG2 H 1.318 0.005 1 481 72 72 LYS HD2 H 1.360 0.020 1 482 72 72 LYS C C 177.716 0.014 1 483 72 72 LYS CA C 59.585 0.146 1 484 72 72 LYS CB C 32.506 0.064 1 485 72 72 LYS CG C 24.695 0.075 1 486 72 72 LYS CD C 29.657 0.043 1 487 72 72 LYS CE C 41.936 0.000 1 488 72 72 LYS N N 121.151 0.080 1 489 73 73 GLN H H 8.644 0.041 1 490 73 73 GLN HA H 3.917 0.000 1 491 73 73 GLN C C 178.930 0.006 1 492 73 73 GLN CA C 58.815 0.014 1 493 73 73 GLN CB C 28.368 0.000 1 494 73 73 GLN N N 118.033 0.055 1 495 74 74 SER H H 8.441 0.033 1 496 74 74 SER HA H 4.092 0.017 1 497 74 74 SER HB2 H 3.677 0.001 2 498 74 74 SER HB3 H 3.901 0.002 2 499 74 74 SER C C 175.898 0.000 1 500 74 74 SER CA C 61.655 0.130 1 501 74 74 SER CB C 62.254 0.114 1 502 74 74 SER N N 111.458 0.055 1 503 75 75 ARG H H 8.077 0.035 1 504 75 75 ARG HA H 4.003 0.000 1 505 75 75 ARG HB2 H 1.990 0.000 1 506 75 75 ARG C C 179.368 0.010 1 507 75 75 ARG CA C 59.835 0.010 1 508 75 75 ARG CB C 29.643 0.000 1 509 75 75 ARG N N 125.102 0.112 1 510 76 76 ASP H H 8.821 0.042 1 511 76 76 ASP C C 178.610 0.012 1 512 76 76 ASP CA C 57.223 0.006 1 513 76 76 ASP CB C 39.473 0.000 1 514 76 76 ASP N N 123.201 0.073 1 515 77 77 ALA H H 8.191 0.033 1 516 77 77 ALA HA H 4.265 0.000 1 517 77 77 ALA HB H 1.379 0.000 1 518 77 77 ALA C C 178.974 0.018 1 519 77 77 ALA CA C 55.492 0.019 1 520 77 77 ALA CB C 17.729 0.000 1 521 77 77 ALA N N 124.993 0.041 1 522 78 78 PHE H H 8.608 0.036 1 523 78 78 PHE HB2 H 3.320 0.000 1 524 78 78 PHE C C 176.444 0.002 1 525 78 78 PHE CA C 61.936 0.023 1 526 78 78 PHE CB C 39.446 0.000 1 527 78 78 PHE N N 117.392 0.045 1 528 79 79 GLY H H 8.637 0.038 1 529 79 79 GLY HA2 H 3.984 0.000 2 530 79 79 GLY HA3 H 3.504 0.000 2 531 79 79 GLY C C 176.204 0.013 1 532 79 79 GLY CA C 47.106 0.014 1 533 79 79 GLY N N 104.551 0.069 1 534 80 80 ALA H H 7.392 0.038 1 535 80 80 ALA HA H 3.914 0.000 1 536 80 80 ALA HB H 1.183 0.000 1 537 80 80 ALA C C 178.366 0.030 1 538 80 80 ALA CA C 54.640 0.006 1 539 80 80 ALA CB C 17.671 0.000 1 540 80 80 ALA N N 123.026 0.148 1 541 81 81 LEU H H 7.409 0.039 1 542 81 81 LEU HA H 3.571 0.000 1 543 81 81 LEU C C 177.417 0.017 1 544 81 81 LEU CA C 57.660 0.010 1 545 81 81 LEU CB C 40.168 0.000 1 546 81 81 LEU N N 118.134 0.060 1 547 82 82 ARG H H 8.525 0.041 1 548 82 82 ARG HA H 3.655 0.000 1 549 82 82 ARG C C 178.755 0.043 1 550 82 82 ARG CA C 59.099 0.017 1 551 82 82 ARG CB C 29.110 0.000 1 552 82 82 ARG N N 118.619 0.042 1 553 83 83 GLU H H 7.869 0.043 1 554 83 83 GLU HA H 4.345 0.000 1 555 83 83 GLU HB2 H 2.163 0.000 2 556 83 83 GLU HB3 H 1.777 0.000 2 557 83 83 GLU C C 179.222 0.003 1 558 83 83 GLU CA C 59.665 0.002 1 559 83 83 GLU CB C 29.267 0.000 1 560 83 83 GLU N N 118.108 0.077 1 561 84 84 TRP H H 8.441 0.053 1 562 84 84 TRP HA H 3.916 0.000 1 563 84 84 TRP C C 178.049 0.012 1 564 84 84 TRP CA C 63.249 0.022 1 565 84 84 TRP CB C 30.143 0.000 1 566 84 84 TRP N N 121.675 0.075 1 567 85 85 ALA H H 9.140 0.039 1 568 85 85 ALA HA H 4.031 0.000 1 569 85 85 ALA HB H 1.543 0.000 1 570 85 85 ALA C C 179.547 0.006 1 571 85 85 ALA CA C 55.465 0.043 1 572 85 85 ALA CB C 17.138 0.000 1 573 85 85 ALA N N 120.813 0.062 1 574 86 86 ASP H H 8.209 0.037 1 575 86 86 ASP HA H 4.142 0.000 1 576 86 86 ASP HB2 H 2.510 0.000 1 577 86 86 ASP C C 177.129 0.009 1 578 86 86 ASP CA C 56.779 0.023 1 579 86 86 ASP CB C 40.210 0.000 1 580 86 86 ASP N N 117.488 0.069 1 581 87 87 ALA H H 7.234 0.038 1 582 87 87 ALA HA H 3.836 0.000 1 583 87 87 ALA HB H 0.562 0.001 1 584 87 87 ALA C C 179.418 0.013 1 585 87 87 ALA CA C 53.654 0.014 1 586 87 87 ALA CB C 19.066 0.104 1 587 87 87 ALA N N 120.337 0.057 1 588 88 88 PHE H H 7.641 0.040 1 589 88 88 PHE HA H 4.293 0.003 1 590 88 88 PHE C C 174.935 0.017 1 591 88 88 PHE CA C 59.253 0.031 1 592 88 88 PHE CB C 41.616 0.016 1 593 88 88 PHE N N 114.863 0.077 1 594 89 89 LEU H H 7.919 0.035 1 595 89 89 LEU C C 181.331 0.000 1 596 89 89 LEU CA C 57.706 0.000 1 597 89 89 LEU N N 123.819 0.061 1 stop_ save_