################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53982 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'PAD1 citrullinated Histone H2A(1-28) F25Y' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 53982 1 2 '3D HNCACB' . . . 53982 1 3 '3D CBCA(CO)NH' . . . 53982 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53982 1 2 $software_2 . . 53982 1 3 $software_3 . . 53982 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 GLY CA C 13 45.125 0.029 . 1 . . . . . 2 GLY CA . 53982 1 2 . 1 . 1 3 3 CIR H H 1 8.447 0.001 . 1 . . . . . 3 CIR H . 53982 1 3 . 1 . 1 3 3 CIR CA C 13 56.559 0.166 . 1 . . . . . 3 CIR CA . 53982 1 4 . 1 . 1 3 3 CIR CB C 13 30.883 0.052 . 1 . . . . . 3 CIR CB . 53982 1 5 . 1 . 1 3 3 CIR N N 15 121.212 0.006 . 1 . . . . . 3 CIR N . 53982 1 6 . 1 . 1 4 4 GLY H H 1 8.538 0.000 . 1 . . . . . 4 GLY H . 53982 1 7 . 1 . 1 4 4 GLY CA C 13 45.228 0.032 . 1 . . . . . 4 GLY CA . 53982 1 8 . 1 . 1 4 4 GLY N N 15 110.190 0.030 . 1 . . . . . 4 GLY N . 53982 1 9 . 1 . 1 5 5 LYS H H 1 8.265 0.001 . 1 . . . . . 5 LYS H . 53982 1 10 . 1 . 1 5 5 LYS CA C 13 56.463 0.093 . 1 . . . . . 5 LYS CA . 53982 1 11 . 1 . 1 5 5 LYS CB C 13 32.838 0.010 . 1 . . . . . 5 LYS CB . 53982 1 12 . 1 . 1 5 5 LYS N N 15 121.218 0.018 . 1 . . . . . 5 LYS N . 53982 1 13 . 1 . 1 6 6 GLN H H 1 8.601 0.001 . 1 . . . . . 6 GLN H . 53982 1 14 . 1 . 1 6 6 GLN CA C 13 56.075 0.098 . 1 . . . . . 6 GLN CA . 53982 1 15 . 1 . 1 6 6 GLN CB C 13 28.996 0.042 . 1 . . . . . 6 GLN CB . 53982 1 16 . 1 . 1 6 6 GLN N N 15 121.787 0.012 . 1 . . . . . 6 GLN N . 53982 1 17 . 1 . 1 7 7 GLY H H 1 8.526 0.001 . 1 . . . . . 7 GLY H . 53982 1 18 . 1 . 1 7 7 GLY CA C 13 45.272 0.161 . 1 . . . . . 7 GLY CA . 53982 1 19 . 1 . 1 7 7 GLY N N 15 110.517 0.012 . 1 . . . . . 7 GLY N . 53982 1 20 . 1 . 1 8 8 GLY H H 1 8.342 0.000 . 1 . . . . . 8 GLY H . 53982 1 21 . 1 . 1 8 8 GLY CA C 13 45.150 0.034 . 1 . . . . . 8 GLY CA . 53982 1 22 . 1 . 1 8 8 GLY N N 15 108.890 0.020 . 1 . . . . . 8 GLY N . 53982 1 23 . 1 . 1 9 9 LYS H H 1 8.343 0.000 . 1 . . . . . 9 LYS H . 53982 1 24 . 1 . 1 9 9 LYS CA C 13 56.269 0.113 . 1 . . . . . 9 LYS CA . 53982 1 25 . 1 . 1 9 9 LYS CB C 13 32.816 0.045 . 1 . . . . . 9 LYS CB . 53982 1 26 . 1 . 1 9 9 LYS N N 15 121.198 0.003 . 1 . . . . . 9 LYS N . 53982 1 27 . 1 . 1 10 10 ALA H H 1 8.355 0.000 . 1 . . . . . 10 ALA H . 53982 1 28 . 1 . 1 10 10 ALA CA C 13 52.764 0.146 . 1 . . . . . 10 ALA CA . 53982 1 29 . 1 . 1 10 10 ALA CB C 13 19.213 0.039 . 1 . . . . . 10 ALA CB . 53982 1 30 . 1 . 1 10 10 ALA N N 15 125.766 0.005 . 1 . . . . . 10 ALA N . 53982 1 31 . 1 . 1 11 11 CIR H H 1 8.318 0.000 . 1 . . . . . 11 CIR H . 53982 1 32 . 1 . 1 11 11 CIR CA C 13 56.206 0.070 . 1 . . . . . 11 CIR CA . 53982 1 33 . 1 . 1 11 11 CIR CB C 13 30.905 0.074 . 1 . . . . . 11 CIR CB . 53982 1 34 . 1 . 1 11 11 CIR N N 15 121.541 0.007 . 1 . . . . . 11 CIR N . 53982 1 35 . 1 . 1 12 12 ALA H H 1 8.346 0.000 . 1 . . . . . 12 ALA H . 53982 1 36 . 1 . 1 12 12 ALA CA C 13 52.763 0.152 . 1 . . . . . 12 ALA CA . 53982 1 37 . 1 . 1 12 12 ALA CB C 13 19.219 0.067 . 1 . . . . . 12 ALA CB . 53982 1 38 . 1 . 1 12 12 ALA N N 15 125.698 0.025 . 1 . . . . . 12 ALA N . 53982 1 39 . 1 . 1 13 13 LYS H H 1 8.434 0.000 . 1 . . . . . 13 LYS H . 53982 1 40 . 1 . 1 13 13 LYS CA C 13 56.570 0.143 . 1 . . . . . 13 LYS CA . 53982 1 41 . 1 . 1 13 13 LYS CB C 13 32.914 0.080 . 1 . . . . . 13 LYS CB . 53982 1 42 . 1 . 1 13 13 LYS N N 15 121.343 0.004 . 1 . . . . . 13 LYS N . 53982 1 43 . 1 . 1 14 14 ALA H H 1 8.391 0.000 . 1 . . . . . 14 ALA H . 53982 1 44 . 1 . 1 14 14 ALA CA C 13 52.766 0.143 . 1 . . . . . 14 ALA CA . 53982 1 45 . 1 . 1 14 14 ALA CB C 13 19.265 0.010 . 1 . . . . . 14 ALA CB . 53982 1 46 . 1 . 1 14 14 ALA N N 15 125.574 0.015 . 1 . . . . . 14 ALA N . 53982 1 47 . 1 . 1 15 15 LYS H H 1 8.310 0.000 . 1 . . . . . 15 LYS H . 53982 1 48 . 1 . 1 15 15 LYS CA C 13 56.435 0.215 . 1 . . . . . 15 LYS CA . 53982 1 49 . 1 . 1 15 15 LYS CB C 13 32.854 0.019 . 1 . . . . . 15 LYS CB . 53982 1 50 . 1 . 1 15 15 LYS N N 15 121.309 0.005 . 1 . . . . . 15 LYS N . 53982 1 51 . 1 . 1 16 16 THR H H 1 8.206 0.001 . 1 . . . . . 16 THR H . 53982 1 52 . 1 . 1 16 16 THR CA C 13 61.951 0.065 . 1 . . . . . 16 THR CA . 53982 1 53 . 1 . 1 16 16 THR CB C 13 69.879 0.074 . 1 . . . . . 16 THR CB . 53982 1 54 . 1 . 1 16 16 THR N N 15 116.001 0.015 . 1 . . . . . 16 THR N . 53982 1 55 . 1 . 1 17 17 CIR H H 1 8.472 0.001 . 1 . . . . . 17 CIR H . 53982 1 56 . 1 . 1 17 17 CIR CA C 13 56.635 0.106 . 1 . . . . . 17 CIR CA . 53982 1 57 . 1 . 1 17 17 CIR CB C 13 30.916 0.002 . 1 . . . . . 17 CIR CB . 53982 1 58 . 1 . 1 17 17 CIR N N 15 124.251 0.028 . 1 . . . . . 17 CIR N . 53982 1 59 . 1 . 1 18 18 SER H H 1 8.448 0.002 . 1 . . . . . 18 SER H . 53982 1 60 . 1 . 1 18 18 SER CA C 13 58.643 0.086 . 1 . . . . . 18 SER CA . 53982 1 61 . 1 . 1 18 18 SER CB C 13 63.781 0.130 . 1 . . . . . 18 SER CB . 53982 1 62 . 1 . 1 18 18 SER N N 15 117.256 0.025 . 1 . . . . . 18 SER N . 53982 1 63 . 1 . 1 19 19 SER H H 1 8.399 0.000 . 1 . . . . . 19 SER H . 53982 1 64 . 1 . 1 19 19 SER CA C 13 58.610 0.117 . 1 . . . . . 19 SER CA . 53982 1 65 . 1 . 1 19 19 SER CB C 13 63.853 0.055 . 1 . . . . . 19 SER CB . 53982 1 66 . 1 . 1 19 19 SER N N 15 118.170 0.043 . 1 . . . . . 19 SER N . 53982 1 67 . 1 . 1 20 20 CIR H H 1 8.321 0.001 . 1 . . . . . 20 CIR H . 53982 1 68 . 1 . 1 20 20 CIR CA C 13 56.677 0.111 . 1 . . . . . 20 CIR CA . 53982 1 69 . 1 . 1 20 20 CIR CB C 13 30.864 0.054 . 1 . . . . . 20 CIR CB . 53982 1 70 . 1 . 1 20 20 CIR N N 15 123.187 0.025 . 1 . . . . . 20 CIR N . 53982 1 71 . 1 . 1 21 21 ALA H H 1 8.253 0.001 . 1 . . . . . 21 ALA H . 53982 1 72 . 1 . 1 21 21 ALA CA C 13 52.927 0.017 . 1 . . . . . 21 ALA CA . 53982 1 73 . 1 . 1 21 21 ALA CB C 13 19.238 0.016 . 1 . . . . . 21 ALA CB . 53982 1 74 . 1 . 1 21 21 ALA N N 15 124.745 0.017 . 1 . . . . . 21 ALA N . 53982 1 75 . 1 . 1 22 22 GLY H H 1 8.325 0.001 . 1 . . . . . 22 GLY H . 53982 1 76 . 1 . 1 22 22 GLY CA C 13 45.222 0.088 . 1 . . . . . 22 GLY CA . 53982 1 77 . 1 . 1 22 22 GLY N N 15 107.995 0.039 . 1 . . . . . 22 GLY N . 53982 1 78 . 1 . 1 23 23 LEU H H 1 7.989 0.001 . 1 . . . . . 23 LEU H . 53982 1 79 . 1 . 1 23 23 LEU CA C 13 54.976 0.122 . 1 . . . . . 23 LEU CA . 53982 1 80 . 1 . 1 23 23 LEU CB C 13 42.360 0.091 . 1 . . . . . 23 LEU CB . 53982 1 81 . 1 . 1 23 23 LEU N N 15 121.455 0.008 . 1 . . . . . 23 LEU N . 53982 1 82 . 1 . 1 24 24 GLN H H 1 8.350 0.002 . 1 . . . . . 24 GLN H . 53982 1 83 . 1 . 1 24 24 GLN CA C 13 55.476 0.016 . 1 . . . . . 24 GLN CA . 53982 1 84 . 1 . 1 24 24 GLN CB C 13 29.598 0.063 . 1 . . . . . 24 GLN CB . 53982 1 85 . 1 . 1 24 24 GLN N N 15 120.848 0.004 . 1 . . . . . 24 GLN N . 53982 1 86 . 1 . 1 25 25 TYR H H 1 8.163 0.000 . 1 . . . . . 25 TYR H . 53982 1 87 . 1 . 1 25 25 TYR CA C 13 55.995 0.002 . 1 . . . . . 25 TYR CA . 53982 1 88 . 1 . 1 25 25 TYR CB C 13 38.031 0.000 . 1 . . . . . 25 TYR CB . 53982 1 89 . 1 . 1 25 25 TYR N N 15 121.768 0.024 . 1 . . . . . 25 TYR N . 53982 1 90 . 1 . 1 26 26 PRO CA C 13 63.100 0.085 . 1 . . . . . 26 PRO CA . 53982 1 91 . 1 . 1 26 26 PRO CB C 13 32.038 0.002 . 1 . . . . . 26 PRO CB . 53982 1 92 . 1 . 1 27 27 VAL H H 1 8.324 0.000 . 1 . . . . . 27 VAL H . 53982 1 93 . 1 . 1 27 27 VAL CA C 13 62.163 0.126 . 1 . . . . . 27 VAL CA . 53982 1 94 . 1 . 1 27 27 VAL CB C 13 32.799 0.056 . 1 . . . . . 27 VAL CB . 53982 1 95 . 1 . 1 27 27 VAL N N 15 120.611 0.011 . 1 . . . . . 27 VAL N . 53982 1 96 . 1 . 1 28 28 GLY H H 1 8.102 0.002 . 1 . . . . . 28 GLY H . 53982 1 97 . 1 . 1 28 28 GLY CA C 13 45.956 0.084 . 1 . . . . . 28 GLY CA . 53982 1 98 . 1 . 1 28 28 GLY N N 15 118.862 0.007 . 1 . . . . . 28 GLY N . 53982 1 stop_ save_