################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 53980 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'PAD1 citrullinated Histone H4(1-33) T30Y' _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' . . . 53980 1 2 '3D HNCACB' . . . 53980 1 3 '3D CBCA(CO)NH' . . . 53980 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 . . 53980 1 2 $software_2 . . 53980 1 3 $software_3 . . 53980 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 SER CA C 13 57.567 0.106 . 1 . . . . . 1 SER CA . 53980 1 2 . 1 . 1 1 1 SER CB C 13 63.335 0.015 . 1 . . . . . 1 SER CB . 53980 1 3 . 1 . 1 2 2 GLY H H 1 8.775 0.002 . 1 . . . . . 2 GLY H . 53980 1 4 . 1 . 1 2 2 GLY CA C 13 45.136 0.057 . 1 . . . . . 2 GLY CA . 53980 1 5 . 1 . 1 2 2 GLY N N 15 109.682 0.020 . 1 . . . . . 2 GLY N . 53980 1 6 . 1 . 1 3 3 CIR H H 1 8.474 0.001 . 1 . . . . . 3 CIR H . 53980 1 7 . 1 . 1 3 3 CIR CA C 13 56.542 0.068 . 1 . . . . . 3 CIR CA . 53980 1 8 . 1 . 1 3 3 CIR CB C 13 30.859 0.026 . 1 . . . . . 3 CIR CB . 53980 1 9 . 1 . 1 3 3 CIR N N 15 121.254 0.008 . 1 . . . . . 3 CIR N . 53980 1 10 . 1 . 1 4 4 GLY H H 1 8.565 0.002 . 1 . . . . . 4 GLY H . 53980 1 11 . 1 . 1 4 4 GLY CA C 13 45.134 0.047 . 1 . . . . . 4 GLY CA . 53980 1 12 . 1 . 1 4 4 GLY N N 15 110.253 0.007 . 1 . . . . . 4 GLY N . 53980 1 13 . 1 . 1 5 5 LYS H H 1 8.391 0.002 . 1 . . . . . 5 LYS H . 53980 1 14 . 1 . 1 5 5 LYS CA C 13 56.362 0.150 . 1 . . . . . 5 LYS CA . 53980 1 15 . 1 . 1 5 5 LYS CB C 13 32.797 0.055 . 1 . . . . . 5 LYS CB . 53980 1 16 . 1 . 1 5 5 LYS N N 15 121.134 0.004 . 1 . . . . . 5 LYS N . 53980 1 17 . 1 . 1 6 6 GLY H H 1 8.607 0.000 . 1 . . . . . 6 GLY H . 53980 1 18 . 1 . 1 6 6 GLY CA C 13 45.291 0.058 . 1 . . . . . 6 GLY CA . 53980 1 19 . 1 . 1 6 6 GLY N N 15 110.303 0.001 . 1 . . . . . 6 GLY N . 53980 1 20 . 1 . 1 7 7 GLY H H 1 8.302 0.000 . 1 . . . . . 7 GLY H . 53980 1 21 . 1 . 1 7 7 GLY CA C 13 45.155 0.063 . 1 . . . . . 7 GLY CA . 53980 1 22 . 1 . 1 7 7 GLY N N 15 108.870 0.017 . 1 . . . . . 7 GLY N . 53980 1 23 . 1 . 1 8 8 LYS H H 1 8.338 0.002 . 1 . . . . . 8 LYS H . 53980 1 24 . 1 . 1 8 8 LYS CA C 13 56.469 0.140 . 1 . . . . . 8 LYS CA . 53980 1 25 . 1 . 1 8 8 LYS CB C 13 32.837 0.080 . 1 . . . . . 8 LYS CB . 53980 1 26 . 1 . 1 8 8 LYS N N 15 120.769 0.011 . 1 . . . . . 8 LYS N . 53980 1 27 . 1 . 1 9 9 GLY H H 1 8.541 0.002 . 1 . . . . . 9 GLY H . 53980 1 28 . 1 . 1 9 9 GLY CA C 13 45.229 0.031 . 1 . . . . . 9 GLY CA . 53980 1 29 . 1 . 1 9 9 GLY N N 15 110.007 0.000 . 1 . . . . . 9 GLY N . 53980 1 30 . 1 . 1 10 10 LEU H H 1 8.255 0.001 . 1 . . . . . 10 LEU H . 53980 1 31 . 1 . 1 10 10 LEU CA C 13 55.156 0.037 . 1 . . . . . 10 LEU CA . 53980 1 32 . 1 . 1 10 10 LEU CB C 13 42.394 0.015 . 1 . . . . . 10 LEU CB . 53980 1 33 . 1 . 1 10 10 LEU N N 15 121.484 0.009 . 1 . . . . . 10 LEU N . 53980 1 34 . 1 . 1 11 11 GLY H H 1 8.544 0.001 . 1 . . . . . 11 GLY H . 53980 1 35 . 1 . 1 11 11 GLY CA C 13 45.155 0.061 . 1 . . . . . 11 GLY CA . 53980 1 36 . 1 . 1 11 11 GLY N N 15 109.655 0.013 . 1 . . . . . 11 GLY N . 53980 1 37 . 1 . 1 12 12 LYS H H 1 8.384 0.000 . 1 . . . . . 12 LYS H . 53980 1 38 . 1 . 1 12 12 LYS CA C 13 56.388 0.116 . 1 . . . . . 12 LYS CA . 53980 1 39 . 1 . 1 12 12 LYS CB C 13 32.829 0.025 . 1 . . . . . 12 LYS CB . 53980 1 40 . 1 . 1 12 12 LYS N N 15 121.127 0.001 . 1 . . . . . 12 LYS N . 53980 1 41 . 1 . 1 13 13 GLY H H 1 8.609 0.002 . 1 . . . . . 13 GLY H . 53980 1 42 . 1 . 1 13 13 GLY CA C 13 45.286 0.103 . 1 . . . . . 13 GLY CA . 53980 1 43 . 1 . 1 13 13 GLY N N 15 110.282 0.019 . 1 . . . . . 13 GLY N . 53980 1 44 . 1 . 1 14 14 GLY H H 1 8.329 0.001 . 1 . . . . . 14 GLY H . 53980 1 45 . 1 . 1 14 14 GLY CA C 13 45.187 0.051 . 1 . . . . . 14 GLY CA . 53980 1 46 . 1 . 1 14 14 GLY N N 15 108.826 0.008 . 1 . . . . . 14 GLY N . 53980 1 47 . 1 . 1 15 15 ALA H H 1 8.238 0.001 . 1 . . . . . 15 ALA H . 53980 1 48 . 1 . 1 15 15 ALA CA C 13 52.712 0.081 . 1 . . . . . 15 ALA CA . 53980 1 49 . 1 . 1 15 15 ALA CB C 13 19.224 0.059 . 1 . . . . . 15 ALA CB . 53980 1 50 . 1 . 1 15 15 ALA N N 15 123.829 0.009 . 1 . . . . . 15 ALA N . 53980 1 51 . 1 . 1 16 16 LYS H H 1 8.376 0.001 . 1 . . . . . 16 LYS H . 53980 1 52 . 1 . 1 16 16 LYS CA C 13 56.297 0.112 . 1 . . . . . 16 LYS CA . 53980 1 53 . 1 . 1 16 16 LYS CB C 13 32.826 0.033 . 1 . . . . . 16 LYS CB . 53980 1 54 . 1 . 1 16 16 LYS N N 15 120.741 0.030 . 1 . . . . . 16 LYS N . 53980 1 55 . 1 . 1 17 17 CIR H H 1 8.268 0.001 . 1 . . . . . 17 CIR H . 53980 1 56 . 1 . 1 17 17 CIR CA C 13 56.310 0.081 . 1 . . . . . 17 CIR CA . 53980 1 57 . 1 . 1 17 17 CIR CB C 13 30.834 0.030 . 1 . . . . . 17 CIR CB . 53980 1 58 . 1 . 1 17 17 CIR N N 15 122.349 0.016 . 1 . . . . . 17 CIR N . 53980 1 59 . 1 . 1 18 18 HIS H H 1 8.506 0.001 . 1 . . . . . 18 HIS H . 53980 1 60 . 1 . 1 18 18 HIS CA C 13 55.608 0.085 . 1 . . . . . 18 HIS CA . 53980 1 61 . 1 . 1 18 18 HIS CB C 13 29.686 0.162 . 1 . . . . . 18 HIS CB . 53980 1 62 . 1 . 1 18 18 HIS N N 15 120.351 0.016 . 1 . . . . . 18 HIS N . 53980 1 63 . 1 . 1 19 19 CIR H H 1 8.295 0.001 . 1 . . . . . 19 CIR H . 53980 1 64 . 1 . 1 19 19 CIR CA C 13 56.317 0.078 . 1 . . . . . 19 CIR CA . 53980 1 65 . 1 . 1 19 19 CIR CB C 13 30.948 0.016 . 1 . . . . . 19 CIR CB . 53980 1 66 . 1 . 1 19 19 CIR N N 15 123.177 0.011 . 1 . . . . . 19 CIR N . 53980 1 67 . 1 . 1 20 20 LYS H H 1 8.460 0.001 . 1 . . . . . 20 LYS H . 53980 1 68 . 1 . 1 20 20 LYS CA C 13 56.578 0.122 . 1 . . . . . 20 LYS CA . 53980 1 69 . 1 . 1 20 20 LYS CB C 13 32.885 0.074 . 1 . . . . . 20 LYS CB . 53980 1 70 . 1 . 1 20 20 LYS N N 15 123.574 0.025 . 1 . . . . . 20 LYS N . 53980 1 71 . 1 . 1 21 21 VAL H H 1 8.260 0.002 . 1 . . . . . 21 VAL H . 53980 1 72 . 1 . 1 21 21 VAL CA C 13 62.409 0.106 . 1 . . . . . 21 VAL CA . 53980 1 73 . 1 . 1 21 21 VAL CB C 13 32.793 0.023 . 1 . . . . . 21 VAL CB . 53980 1 74 . 1 . 1 21 21 VAL N N 15 122.791 0.019 . 1 . . . . . 21 VAL N . 53980 1 75 . 1 . 1 22 22 LEU H H 1 8.402 0.001 . 1 . . . . . 22 LEU H . 53980 1 76 . 1 . 1 22 22 LEU CA C 13 55.005 0.054 . 1 . . . . . 22 LEU CA . 53980 1 77 . 1 . 1 22 22 LEU CB C 13 42.070 0.021 . 1 . . . . . 22 LEU CB . 53980 1 78 . 1 . 1 22 22 LEU N N 15 126.618 0.026 . 1 . . . . . 22 LEU N . 53980 1 79 . 1 . 1 23 23 CIR H H 1 8.340 0.001 . 1 . . . . . 23 CIR H . 53980 1 80 . 1 . 1 23 23 CIR CA C 13 56.251 0.151 . 1 . . . . . 23 CIR CA . 53980 1 81 . 1 . 1 23 23 CIR CB C 13 30.894 0.068 . 1 . . . . . 23 CIR CB . 53980 1 82 . 1 . 1 23 23 CIR N N 15 122.579 0.042 . 1 . . . . . 23 CIR N . 53980 1 83 . 1 . 1 24 24 ASP H H 1 8.357 0.000 . 1 . . . . . 24 ASP H . 53980 1 84 . 1 . 1 24 24 ASP CA C 13 54.549 0.038 . 1 . . . . . 24 ASP CA . 53980 1 85 . 1 . 1 24 24 ASP CB C 13 41.143 0.018 . 1 . . . . . 24 ASP CB . 53980 1 86 . 1 . 1 24 24 ASP N N 15 121.072 0.005 . 1 . . . . . 24 ASP N . 53980 1 87 . 1 . 1 25 25 ASN H H 1 8.391 0.001 . 1 . . . . . 25 ASN H . 53980 1 88 . 1 . 1 25 25 ASN CA C 13 53.349 0.086 . 1 . . . . . 25 ASN CA . 53980 1 89 . 1 . 1 25 25 ASN CB C 13 38.610 0.049 . 1 . . . . . 25 ASN CB . 53980 1 90 . 1 . 1 25 25 ASN N N 15 118.716 0.013 . 1 . . . . . 25 ASN N . 53980 1 91 . 1 . 1 26 26 ILE H H 1 8.162 0.002 . 1 . . . . . 26 ILE H . 53980 1 92 . 1 . 1 26 26 ILE CA C 13 61.710 0.058 . 1 . . . . . 26 ILE CA . 53980 1 93 . 1 . 1 26 26 ILE CB C 13 38.287 0.100 . 1 . . . . . 26 ILE CB . 53980 1 94 . 1 . 1 26 26 ILE N N 15 121.247 0.030 . 1 . . . . . 26 ILE N . 53980 1 95 . 1 . 1 27 27 GLN H H 1 8.521 0.001 . 1 . . . . . 27 GLN H . 53980 1 96 . 1 . 1 27 27 GLN CA C 13 56.190 0.020 . 1 . . . . . 27 GLN CA . 53980 1 97 . 1 . 1 27 27 GLN CB C 13 29.275 0.032 . 1 . . . . . 27 GLN CB . 53980 1 98 . 1 . 1 27 27 GLN N N 15 123.631 0.018 . 1 . . . . . 27 GLN N . 53980 1 99 . 1 . 1 28 28 GLY H H 1 8.369 0.001 . 1 . . . . . 28 GLY H . 53980 1 100 . 1 . 1 28 28 GLY CA C 13 45.260 0.045 . 1 . . . . . 28 GLY CA . 53980 1 101 . 1 . 1 28 28 GLY N N 15 110.046 0.019 . 1 . . . . . 28 GLY N . 53980 1 102 . 1 . 1 29 29 ILE H H 1 7.905 0.001 . 1 . . . . . 29 ILE H . 53980 1 103 . 1 . 1 29 29 ILE CA C 13 61.107 0.041 . 1 . . . . . 29 ILE CA . 53980 1 104 . 1 . 1 29 29 ILE CB C 13 38.652 0.033 . 1 . . . . . 29 ILE CB . 53980 1 105 . 1 . 1 29 29 ILE N N 15 119.741 0.025 . 1 . . . . . 29 ILE N . 53980 1 106 . 1 . 1 30 30 TYR H H 1 8.420 0.001 . 1 . . . . . 30 TYR H . 53980 1 107 . 1 . 1 30 30 TYR CA C 13 57.918 0.110 . 1 . . . . . 30 TYR CA . 53980 1 108 . 1 . 1 30 30 TYR CB C 13 38.715 0.011 . 1 . . . . . 30 TYR CB . 53980 1 109 . 1 . 1 30 30 TYR N N 15 125.457 0.064 . 1 . . . . . 30 TYR N . 53980 1 110 . 1 . 1 31 31 LYS H H 1 8.130 0.002 . 1 . . . . . 31 LYS H . 53980 1 111 . 1 . 1 31 31 LYS CA C 13 53.453 0.021 . 1 . . . . . 31 LYS CA . 53980 1 112 . 1 . 1 31 31 LYS CB C 13 33.059 0.000 . 1 . . . . . 31 LYS CB . 53980 1 113 . 1 . 1 31 31 LYS N N 15 126.699 0.015 . 1 . . . . . 31 LYS N . 53980 1 114 . 1 . 1 32 32 PRO CA C 13 63.087 0.091 . 1 . . . . . 32 PRO CA . 53980 1 115 . 1 . 1 32 32 PRO CB C 13 32.010 0.014 . 1 . . . . . 32 PRO CB . 53980 1 116 . 1 . 1 33 33 ALA H H 1 8.048 0.001 . 1 . . . . . 33 ALA H . 53980 1 117 . 1 . 1 33 33 ALA CA C 13 53.892 0.060 . 1 . . . . . 33 ALA CA . 53980 1 118 . 1 . 1 33 33 ALA CB C 13 19.870 0.000 . 1 . . . . . 33 ALA CB . 53980 1 119 . 1 . 1 33 33 ALA N N 15 130.092 0.016 . 1 . . . . . 33 ALA N . 53980 1 stop_ save_