################################### # 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 53984 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'PAD1 citrullinated Histone H2B(1-39)' _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' . . . 53984 1 2 '3D HNCACB' . . . 53984 1 3 '3D CBCA(CO)NH' . . . 53984 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 . . 53984 1 2 $software_2 . . 53984 1 3 $software_3 . . 53984 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 1 1 PRO CA C 13 62.196 0.009 . 1 . . . . . 1 PRO CA . 53984 1 2 . 1 . 1 1 1 PRO CB C 13 32.355 0.053 . 1 . . . . . 1 PRO CB . 53984 1 3 . 1 . 1 2 2 GLU H H 1 8.850 0.002 . 1 . . . . . 2 GLU H . 53984 1 4 . 1 . 1 2 2 GLU CA C 13 54.585 0.047 . 1 . . . . . 2 GLU CA . 53984 1 5 . 1 . 1 2 2 GLU CB C 13 29.350 0.000 . 1 . . . . . 2 GLU CB . 53984 1 6 . 1 . 1 2 2 GLU N N 15 121.705 0.011 . 1 . . . . . 2 GLU N . 53984 1 7 . 1 . 1 3 3 PRO CA C 13 63.114 0.114 . 1 . . . . . 3 PRO CA . 53984 1 8 . 1 . 1 3 3 PRO CB C 13 32.018 0.172 . 1 . . . . . 3 PRO CB . 53984 1 9 . 1 . 1 4 4 ALA H H 1 8.523 0.002 . 1 . . . . . 4 ALA H . 53984 1 10 . 1 . 1 4 4 ALA CA C 13 52.452 0.060 . 1 . . . . . 4 ALA CA . 53984 1 11 . 1 . 1 4 4 ALA CB C 13 19.181 0.087 . 1 . . . . . 4 ALA CB . 53984 1 12 . 1 . 1 4 4 ALA N N 15 124.818 0.032 . 1 . . . . . 4 ALA N . 53984 1 13 . 1 . 1 5 5 LYS H H 1 8.460 0.001 . 1 . . . . . 5 LYS H . 53984 1 14 . 1 . 1 5 5 LYS CA C 13 56.175 0.033 . 1 . . . . . 5 LYS CA . 53984 1 15 . 1 . 1 5 5 LYS CB C 13 32.990 0.113 . 1 . . . . . 5 LYS CB . 53984 1 16 . 1 . 1 5 5 LYS N N 15 121.331 0.025 . 1 . . . . . 5 LYS N . 53984 1 17 . 1 . 1 6 6 SER H H 1 8.350 0.001 . 1 . . . . . 6 SER H . 53984 1 18 . 1 . 1 6 6 SER CA C 13 58.073 0.055 . 1 . . . . . 6 SER CA . 53984 1 19 . 1 . 1 6 6 SER CB C 13 63.935 0.022 . 1 . . . . . 6 SER CB . 53984 1 20 . 1 . 1 6 6 SER N N 15 117.408 0.008 . 1 . . . . . 6 SER N . 53984 1 21 . 1 . 1 7 7 ALA H H 1 8.424 0.002 . 1 . . . . . 7 ALA H . 53984 1 22 . 1 . 1 7 7 ALA CA C 13 50.503 0.030 . 1 . . . . . 7 ALA CA . 53984 1 23 . 1 . 1 7 7 ALA CB C 13 18.047 0.000 . 1 . . . . . 7 ALA CB . 53984 1 24 . 1 . 1 7 7 ALA N N 15 127.412 0.014 . 1 . . . . . 7 ALA N . 53984 1 25 . 1 . 1 8 8 PRO CA C 13 62.681 0.024 . 1 . . . . . 8 PRO CA . 53984 1 26 . 1 . 1 8 8 PRO CB C 13 32.029 0.012 . 1 . . . . . 8 PRO CB . 53984 1 27 . 1 . 1 9 9 ALA H H 1 8.504 0.001 . 1 . . . . . 9 ALA H . 53984 1 28 . 1 . 1 9 9 ALA CA C 13 50.378 0.038 . 1 . . . . . 9 ALA CA . 53984 1 29 . 1 . 1 9 9 ALA CB C 13 17.933 0.000 . 1 . . . . . 9 ALA CB . 53984 1 30 . 1 . 1 9 9 ALA N N 15 126.164 0.012 . 1 . . . . . 9 ALA N . 53984 1 31 . 1 . 1 10 10 PRO CA C 13 62.763 0.021 . 1 . . . . . 10 PRO CA . 53984 1 32 . 1 . 1 10 10 PRO CB C 13 32.100 0.022 . 1 . . . . . 10 PRO CB . 53984 1 33 . 1 . 1 11 11 LYS H H 1 8.531 0.001 . 1 . . . . . 11 LYS H . 53984 1 34 . 1 . 1 11 11 LYS CA C 13 56.268 0.080 . 1 . . . . . 11 LYS CA . 53984 1 35 . 1 . 1 11 11 LYS CB C 13 32.979 0.100 . 1 . . . . . 11 LYS CB . 53984 1 36 . 1 . 1 11 11 LYS N N 15 122.434 0.013 . 1 . . . . . 11 LYS N . 53984 1 37 . 1 . 1 12 12 LYS H H 1 8.538 0.000 . 1 . . . . . 12 LYS H . 53984 1 38 . 1 . 1 12 12 LYS CA C 13 56.655 0.068 . 1 . . . . . 12 LYS CA . 53984 1 39 . 1 . 1 12 12 LYS CB C 13 32.870 0.065 . 1 . . . . . 12 LYS CB . 53984 1 40 . 1 . 1 12 12 LYS N N 15 123.856 0.005 . 1 . . . . . 12 LYS N . 53984 1 41 . 1 . 1 13 13 GLY H H 1 8.589 0.001 . 1 . . . . . 13 GLY H . 53984 1 42 . 1 . 1 13 13 GLY CA C 13 45.131 0.027 . 1 . . . . . 13 GLY CA . 53984 1 43 . 1 . 1 13 13 GLY N N 15 111.163 0.006 . 1 . . . . . 13 GLY N . 53984 1 44 . 1 . 1 14 14 SER H H 1 8.254 0.001 . 1 . . . . . 14 SER H . 53984 1 45 . 1 . 1 14 14 SER CA C 13 58.275 0.045 . 1 . . . . . 14 SER CA . 53984 1 46 . 1 . 1 14 14 SER CB C 13 64.028 0.020 . 1 . . . . . 14 SER CB . 53984 1 47 . 1 . 1 14 14 SER N N 15 115.790 0.007 . 1 . . . . . 14 SER N . 53984 1 48 . 1 . 1 15 15 LYS H H 1 8.496 0.000 . 1 . . . . . 15 LYS H . 53984 1 49 . 1 . 1 15 15 LYS CA C 13 56.585 0.063 . 1 . . . . . 15 LYS CA . 53984 1 50 . 1 . 1 15 15 LYS CB C 13 32.831 0.049 . 1 . . . . . 15 LYS CB . 53984 1 51 . 1 . 1 15 15 LYS N N 15 123.722 0.005 . 1 . . . . . 15 LYS N . 53984 1 52 . 1 . 1 16 16 LYS H H 1 8.384 0.000 . 1 . . . . . 16 LYS H . 53984 1 53 . 1 . 1 16 16 LYS CA C 13 56.222 0.026 . 1 . . . . . 16 LYS CA . 53984 1 54 . 1 . 1 16 16 LYS CB C 13 33.027 0.018 . 1 . . . . . 16 LYS CB . 53984 1 55 . 1 . 1 16 16 LYS N N 15 123.657 0.000 . 1 . . . . . 16 LYS N . 53984 1 56 . 1 . 1 17 17 ALA H H 1 8.438 0.001 . 1 . . . . . 17 ALA H . 53984 1 57 . 1 . 1 17 17 ALA CA C 13 52.332 0.036 . 1 . . . . . 17 ALA CA . 53984 1 58 . 1 . 1 17 17 ALA CB C 13 19.201 0.016 . 1 . . . . . 17 ALA CB . 53984 1 59 . 1 . 1 17 17 ALA N N 15 126.565 0.011 . 1 . . . . . 17 ALA N . 53984 1 60 . 1 . 1 18 18 VAL H H 1 8.323 0.001 . 1 . . . . . 18 VAL H . 53984 1 61 . 1 . 1 18 18 VAL CA C 13 62.136 0.128 . 1 . . . . . 18 VAL CA . 53984 1 62 . 1 . 1 18 18 VAL CB C 13 32.786 0.021 . 1 . . . . . 18 VAL CB . 53984 1 63 . 1 . 1 18 18 VAL N N 15 120.825 0.008 . 1 . . . . . 18 VAL N . 53984 1 64 . 1 . 1 19 19 THR H H 1 8.362 0.001 . 1 . . . . . 19 THR H . 53984 1 65 . 1 . 1 19 19 THR CA C 13 61.842 0.127 . 1 . . . . . 19 THR CA . 53984 1 66 . 1 . 1 19 19 THR CB C 13 69.924 0.020 . 1 . . . . . 19 THR CB . 53984 1 67 . 1 . 1 19 19 THR N N 15 119.738 0.012 . 1 . . . . . 19 THR N . 53984 1 68 . 1 . 1 20 20 LYS H H 1 8.484 0.001 . 1 . . . . . 20 LYS H . 53984 1 69 . 1 . 1 20 20 LYS CA C 13 56.396 0.012 . 1 . . . . . 20 LYS CA . 53984 1 70 . 1 . 1 20 20 LYS CB C 13 32.996 0.008 . 1 . . . . . 20 LYS CB . 53984 1 71 . 1 . 1 20 20 LYS N N 15 124.767 0.011 . 1 . . . . . 20 LYS N . 53984 1 72 . 1 . 1 21 21 ALA H H 1 8.416 0.001 . 1 . . . . . 21 ALA H . 53984 1 73 . 1 . 1 21 21 ALA CA C 13 52.563 0.050 . 1 . . . . . 21 ALA CA . 53984 1 74 . 1 . 1 21 21 ALA CB C 13 19.168 0.020 . 1 . . . . . 21 ALA CB . 53984 1 75 . 1 . 1 21 21 ALA N N 15 125.869 0.013 . 1 . . . . . 21 ALA N . 53984 1 76 . 1 . 1 22 22 GLN H H 1 8.439 0.001 . 1 . . . . . 22 GLN H . 53984 1 77 . 1 . 1 22 22 GLN CA C 13 55.650 0.084 . 1 . . . . . 22 GLN CA . 53984 1 78 . 1 . 1 22 22 GLN CB C 13 29.642 0.004 . 1 . . . . . 22 GLN CB . 53984 1 79 . 1 . 1 22 22 GLN N N 15 120.537 0.011 . 1 . . . . . 22 GLN N . 53984 1 80 . 1 . 1 23 23 LYS H H 1 8.491 0.000 . 1 . . . . . 23 LYS H . 53984 1 81 . 1 . 1 23 23 LYS CA C 13 56.599 0.060 . 1 . . . . . 23 LYS CA . 53984 1 82 . 1 . 1 23 23 LYS CB C 13 32.849 0.057 . 1 . . . . . 23 LYS CB . 53984 1 83 . 1 . 1 23 23 LYS N N 15 123.811 0.004 . 1 . . . . . 23 LYS N . 53984 1 84 . 1 . 1 24 24 LYS H H 1 8.546 0.000 . 1 . . . . . 24 LYS H . 53984 1 85 . 1 . 1 24 24 LYS CA C 13 56.442 0.176 . 1 . . . . . 24 LYS CA . 53984 1 86 . 1 . 1 24 24 LYS CB C 13 32.936 0.072 . 1 . . . . . 24 LYS CB . 53984 1 87 . 1 . 1 24 24 LYS N N 15 123.588 0.003 . 1 . . . . . 24 LYS N . 53984 1 88 . 1 . 1 25 25 ASP H H 1 8.423 0.000 . 1 . . . . . 25 ASP H . 53984 1 89 . 1 . 1 25 25 ASP CA C 13 54.341 0.011 . 1 . . . . . 25 ASP CA . 53984 1 90 . 1 . 1 25 25 ASP CB C 13 41.204 0.032 . 1 . . . . . 25 ASP CB . 53984 1 91 . 1 . 1 25 25 ASP N N 15 121.890 0.017 . 1 . . . . . 25 ASP N . 53984 1 92 . 1 . 1 26 26 GLY H H 1 8.408 0.000 . 1 . . . . . 26 GLY H . 53984 1 93 . 1 . 1 26 26 GLY CA C 13 45.517 0.028 . 1 . . . . . 26 GLY CA . 53984 1 94 . 1 . 1 26 26 GLY N N 15 109.634 0.000 . 1 . . . . . 26 GLY N . 53984 1 95 . 1 . 1 27 27 LYS H H 1 8.242 0.001 . 1 . . . . . 27 LYS H . 53984 1 96 . 1 . 1 27 27 LYS CA C 13 56.608 0.076 . 1 . . . . . 27 LYS CA . 53984 1 97 . 1 . 1 27 27 LYS CB C 13 32.770 0.047 . 1 . . . . . 27 LYS CB . 53984 1 98 . 1 . 1 27 27 LYS N N 15 121.029 0.013 . 1 . . . . . 27 LYS N . 53984 1 99 . 1 . 1 28 28 LYS H H 1 8.360 0.000 . 1 . . . . . 28 LYS H . 53984 1 100 . 1 . 1 28 28 LYS CA C 13 56.193 0.028 . 1 . . . . . 28 LYS CA . 53984 1 101 . 1 . 1 28 28 LYS CB C 13 32.905 0.070 . 1 . . . . . 28 LYS CB . 53984 1 102 . 1 . 1 28 28 LYS N N 15 122.867 0.010 . 1 . . . . . 28 LYS N . 53984 1 103 . 1 . 1 29 29 CIR H H 1 8.421 0.000 . 1 . . . . . 29 CIR H . 53984 1 104 . 1 . 1 29 29 CIR CA C 13 56.317 0.232 . 1 . . . . . 29 CIR CA . 53984 1 105 . 1 . 1 29 29 CIR CB C 13 30.877 0.053 . 1 . . . . . 29 CIR CB . 53984 1 106 . 1 . 1 29 29 CIR N N 15 123.394 0.002 . 1 . . . . . 29 CIR N . 53984 1 107 . 1 . 1 30 30 LYS H H 1 8.432 0.000 . 1 . . . . . 30 LYS H . 53984 1 108 . 1 . 1 30 30 LYS CA C 13 56.343 0.205 . 1 . . . . . 30 LYS CA . 53984 1 109 . 1 . 1 30 30 LYS CB C 13 32.825 0.036 . 1 . . . . . 30 LYS CB . 53984 1 110 . 1 . 1 30 30 LYS N N 15 123.391 0.000 . 1 . . . . . 30 LYS N . 53984 1 111 . 1 . 1 31 31 CIR H H 1 8.374 0.000 . 1 . . . . . 31 CIR H . 53984 1 112 . 1 . 1 31 31 CIR CA C 13 56.445 0.153 . 1 . . . . . 31 CIR CA . 53984 1 113 . 1 . 1 31 31 CIR CB C 13 30.932 0.014 . 1 . . . . . 31 CIR CB . 53984 1 114 . 1 . 1 31 31 CIR N N 15 123.486 0.002 . 1 . . . . . 31 CIR N . 53984 1 115 . 1 . 1 32 32 SER H H 1 8.448 0.001 . 1 . . . . . 32 SER H . 53984 1 116 . 1 . 1 32 32 SER CA C 13 58.131 0.075 . 1 . . . . . 32 SER CA . 53984 1 117 . 1 . 1 32 32 SER CB C 13 63.880 0.035 . 1 . . . . . 32 SER CB . 53984 1 118 . 1 . 1 32 32 SER N N 15 117.472 0.011 . 1 . . . . . 32 SER N . 53984 1 119 . 1 . 1 33 33 CIR H H 1 8.417 0.000 . 1 . . . . . 33 CIR H . 53984 1 120 . 1 . 1 33 33 CIR CA C 13 56.552 0.272 . 1 . . . . . 33 CIR CA . 53984 1 121 . 1 . 1 33 33 CIR CB C 13 30.871 0.038 . 1 . . . . . 33 CIR CB . 53984 1 122 . 1 . 1 33 33 CIR N N 15 123.507 0.092 . 1 . . . . . 33 CIR N . 53984 1 123 . 1 . 1 34 34 LYS H H 1 8.360 0.001 . 1 . . . . . 34 LYS H . 53984 1 124 . 1 . 1 34 34 LYS CA C 13 56.375 0.302 . 1 . . . . . 34 LYS CA . 53984 1 125 . 1 . 1 34 34 LYS CB C 13 32.871 0.024 . 1 . . . . . 34 LYS CB . 53984 1 126 . 1 . 1 34 34 LYS N N 15 122.325 0.010 . 1 . . . . . 34 LYS N . 53984 1 127 . 1 . 1 35 35 GLU H H 1 8.444 0.000 . 1 . . . . . 35 GLU H . 53984 1 128 . 1 . 1 35 35 GLU CA C 13 56.552 0.093 . 1 . . . . . 35 GLU CA . 53984 1 129 . 1 . 1 35 35 GLU CB C 13 30.201 0.054 . 1 . . . . . 35 GLU CB . 53984 1 130 . 1 . 1 35 35 GLU N N 15 122.027 0.002 . 1 . . . . . 35 GLU N . 53984 1 131 . 1 . 1 36 36 SER H H 1 8.309 0.001 . 1 . . . . . 36 SER H . 53984 1 132 . 1 . 1 36 36 SER CA C 13 58.232 0.036 . 1 . . . . . 36 SER CA . 53984 1 133 . 1 . 1 36 36 SER CB C 13 63.865 0.031 . 1 . . . . . 36 SER CB . 53984 1 134 . 1 . 1 36 36 SER N N 15 116.572 0.013 . 1 . . . . . 36 SER N . 53984 1 135 . 1 . 1 37 37 TYR H H 1 8.179 0.001 . 1 . . . . . 37 TYR H . 53984 1 136 . 1 . 1 37 37 TYR CA C 13 57.849 0.126 . 1 . . . . . 37 TYR CA . 53984 1 137 . 1 . 1 37 37 TYR CB C 13 38.724 0.046 . 1 . . . . . 37 TYR CB . 53984 1 138 . 1 . 1 37 37 TYR N N 15 122.006 0.021 . 1 . . . . . 37 TYR N . 53984 1 139 . 1 . 1 38 38 SER H H 1 8.220 0.001 . 1 . . . . . 38 SER H . 53984 1 140 . 1 . 1 38 38 SER CA C 13 58.237 0.212 . 1 . . . . . 38 SER CA . 53984 1 141 . 1 . 1 38 38 SER CB C 13 63.971 0.013 . 1 . . . . . 38 SER CB . 53984 1 142 . 1 . 1 38 38 SER N N 15 118.395 0.006 . 1 . . . . . 38 SER N . 53984 1 143 . 1 . 1 39 39 VAL H H 1 7.825 0.001 . 1 . . . . . 39 VAL H . 53984 1 144 . 1 . 1 39 39 VAL CA C 13 63.666 0.000 . 1 . . . . . 39 VAL CA . 53984 1 145 . 1 . 1 39 39 VAL CB C 13 32.984 0.000 . 1 . . . . . 39 VAL CB . 53984 1 146 . 1 . 1 39 39 VAL N N 15 125.722 0.011 . 1 . . . . . 39 VAL N . 53984 1 stop_ save_