################################### # 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 53979 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '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' . . . 53979 1 2 '3D HNCACB' . . . 53979 1 3 '3D CBCA(CO)NH' . . . 53979 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 . . 53979 1 2 $software_2 . . 53979 1 3 $software_3 . . 53979 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 57.653 0.115 . 1 . . . . . 1 SER CA . 53979 1 2 . 1 . 1 1 1 SER CB C 13 63.335 0.007 . 1 . . . . . 1 SER CB . 53979 1 3 . 1 . 1 2 2 GLY H H 1 8.778 0.006 . 1 . . . . . 2 GLY H . 53979 1 4 . 1 . 1 2 2 GLY CA C 13 45.127 0.045 . 1 . . . . . 2 GLY CA . 53979 1 5 . 1 . 1 2 2 GLY N N 15 109.703 0.035 . 1 . . . . . 2 GLY N . 53979 1 6 . 1 . 1 3 3 ARG H H 1 8.518 0.004 . 1 . . . . . 3 ARG H . 53979 1 7 . 1 . 1 3 3 ARG CA C 13 56.189 0.073 . 1 . . . . . 3 ARG CA . 53979 1 8 . 1 . 1 3 3 ARG CB C 13 30.820 0.044 . 1 . . . . . 3 ARG CB . 53979 1 9 . 1 . 1 3 3 ARG N N 15 120.965 0.013 . 1 . . . . . 3 ARG N . 53979 1 10 . 1 . 1 4 4 GLY H H 1 8.576 0.006 . 1 . . . . . 4 GLY H . 53979 1 11 . 1 . 1 4 4 GLY CA C 13 45.173 0.024 . 1 . . . . . 4 GLY CA . 53979 1 12 . 1 . 1 4 4 GLY N N 15 110.406 0.010 . 1 . . . . . 4 GLY N . 53979 1 13 . 1 . 1 5 5 LYS H H 1 8.418 0.006 . 1 . . . . . 5 LYS H . 53979 1 14 . 1 . 1 5 5 LYS CA C 13 56.388 0.105 . 1 . . . . . 5 LYS CA . 53979 1 15 . 1 . 1 5 5 LYS CB C 13 32.866 0.026 . 1 . . . . . 5 LYS CB . 53979 1 16 . 1 . 1 5 5 LYS N N 15 121.153 0.020 . 1 . . . . . 5 LYS N . 53979 1 17 . 1 . 1 6 6 GLY H H 1 8.606 0.007 . 1 . . . . . 6 GLY H . 53979 1 18 . 1 . 1 6 6 GLY CA C 13 45.203 0.099 . 1 . . . . . 6 GLY CA . 53979 1 19 . 1 . 1 6 6 GLY N N 15 110.285 0.020 . 1 . . . . . 6 GLY N . 53979 1 20 . 1 . 1 7 7 GLY H H 1 8.303 0.007 . 1 . . . . . 7 GLY H . 53979 1 21 . 1 . 1 7 7 GLY CA C 13 45.194 0.033 . 1 . . . . . 7 GLY CA . 53979 1 22 . 1 . 1 7 7 GLY N N 15 108.908 0.022 . 1 . . . . . 7 GLY N . 53979 1 23 . 1 . 1 8 8 LYS H H 1 8.348 0.007 . 1 . . . . . 8 LYS H . 53979 1 24 . 1 . 1 8 8 LYS CA C 13 56.480 0.024 . 1 . . . . . 8 LYS CA . 53979 1 25 . 1 . 1 8 8 LYS CB C 13 32.914 0.009 . 1 . . . . . 8 LYS CB . 53979 1 26 . 1 . 1 8 8 LYS N N 15 120.810 0.010 . 1 . . . . . 8 LYS N . 53979 1 27 . 1 . 1 9 9 GLY H H 1 8.549 0.006 . 1 . . . . . 9 GLY H . 53979 1 28 . 1 . 1 9 9 GLY CA C 13 45.279 0.075 . 1 . . . . . 9 GLY CA . 53979 1 29 . 1 . 1 9 9 GLY N N 15 110.021 0.010 . 1 . . . . . 9 GLY N . 53979 1 30 . 1 . 1 10 10 LEU H H 1 8.264 0.007 . 1 . . . . . 10 LEU H . 53979 1 31 . 1 . 1 10 10 LEU CA C 13 55.208 0.089 . 1 . . . . . 10 LEU CA . 53979 1 32 . 1 . 1 10 10 LEU CB C 13 42.473 0.085 . 1 . . . . . 10 LEU CB . 53979 1 33 . 1 . 1 10 10 LEU N N 15 121.507 0.012 . 1 . . . . . 10 LEU N . 53979 1 34 . 1 . 1 11 11 GLY H H 1 8.543 0.007 . 1 . . . . . 11 GLY H . 53979 1 35 . 1 . 1 11 11 GLY CA C 13 45.169 0.061 . 1 . . . . . 11 GLY CA . 53979 1 36 . 1 . 1 11 11 GLY N N 15 109.672 0.049 . 1 . . . . . 11 GLY N . 53979 1 37 . 1 . 1 12 12 LYS H H 1 8.388 0.005 . 1 . . . . . 12 LYS H . 53979 1 38 . 1 . 1 12 12 LYS CA C 13 56.325 0.084 . 1 . . . . . 12 LYS CA . 53979 1 39 . 1 . 1 12 12 LYS CB C 13 32.822 0.052 . 1 . . . . . 12 LYS CB . 53979 1 40 . 1 . 1 12 12 LYS N N 15 121.152 0.019 . 1 . . . . . 12 LYS N . 53979 1 41 . 1 . 1 13 13 GLY H H 1 8.603 0.008 . 1 . . . . . 13 GLY H . 53979 1 42 . 1 . 1 13 13 GLY CA C 13 45.195 0.043 . 1 . . . . . 13 GLY CA . 53979 1 43 . 1 . 1 13 13 GLY N N 15 110.306 0.010 . 1 . . . . . 13 GLY N . 53979 1 44 . 1 . 1 14 14 GLY H H 1 8.347 0.008 . 1 . . . . . 14 GLY H . 53979 1 45 . 1 . 1 14 14 GLY CA C 13 45.195 0.075 . 1 . . . . . 14 GLY CA . 53979 1 46 . 1 . 1 14 14 GLY N N 15 108.872 0.016 . 1 . . . . . 14 GLY N . 53979 1 47 . 1 . 1 15 15 ALA H H 1 8.258 0.007 . 1 . . . . . 15 ALA H . 53979 1 48 . 1 . 1 15 15 ALA CA C 13 52.719 0.111 . 1 . . . . . 15 ALA CA . 53979 1 49 . 1 . 1 15 15 ALA CB C 13 19.253 0.008 . 1 . . . . . 15 ALA CB . 53979 1 50 . 1 . 1 15 15 ALA N N 15 123.829 0.009 . 1 . . . . . 15 ALA N . 53979 1 51 . 1 . 1 16 16 LYS H H 1 8.376 0.007 . 1 . . . . . 16 LYS H . 53979 1 52 . 1 . 1 16 16 LYS CA C 13 56.277 0.084 . 1 . . . . . 16 LYS CA . 53979 1 53 . 1 . 1 16 16 LYS CB C 13 32.805 0.029 . 1 . . . . . 16 LYS CB . 53979 1 54 . 1 . 1 16 16 LYS N N 15 120.780 0.029 . 1 . . . . . 16 LYS N . 53979 1 55 . 1 . 1 17 17 ARG H H 1 8.315 0.007 . 1 . . . . . 17 ARG H . 53979 1 56 . 1 . 1 17 17 ARG CA C 13 56.138 0.073 . 1 . . . . . 17 ARG CA . 53979 1 57 . 1 . 1 17 17 ARG CB C 13 30.794 0.009 . 1 . . . . . 17 ARG CB . 53979 1 58 . 1 . 1 17 17 ARG N N 15 122.166 0.018 . 1 . . . . . 17 ARG N . 53979 1 59 . 1 . 1 18 18 HIS H H 1 8.527 0.008 . 1 . . . . . 18 HIS H . 53979 1 60 . 1 . 1 18 18 HIS CA C 13 55.815 0.039 . 1 . . . . . 18 HIS CA . 53979 1 61 . 1 . 1 18 18 HIS CB C 13 30.197 0.076 . 1 . . . . . 18 HIS CB . 53979 1 62 . 1 . 1 18 18 HIS N N 15 121.003 0.046 . 1 . . . . . 18 HIS N . 53979 1 63 . 1 . 1 19 19 ARG H H 1 8.397 0.004 . 1 . . . . . 19 ARG H . 53979 1 64 . 1 . 1 19 19 ARG CA C 13 56.136 0.023 . 1 . . . . . 19 ARG CA . 53979 1 65 . 1 . 1 19 19 ARG CB C 13 30.912 0.037 . 1 . . . . . 19 ARG CB . 53979 1 66 . 1 . 1 19 19 ARG N N 15 123.409 0.014 . 1 . . . . . 19 ARG N . 53979 1 67 . 1 . 1 20 20 LYS H H 1 8.526 0.005 . 1 . . . . . 20 LYS H . 53979 1 68 . 1 . 1 20 20 LYS CA C 13 56.571 0.120 . 1 . . . . . 20 LYS CA . 53979 1 69 . 1 . 1 20 20 LYS CB C 13 32.933 0.040 . 1 . . . . . 20 LYS CB . 53979 1 70 . 1 . 1 20 20 LYS N N 15 124.202 0.024 . 1 . . . . . 20 LYS N . 53979 1 71 . 1 . 1 21 21 VAL H H 1 8.341 0.005 . 1 . . . . . 21 VAL H . 53979 1 72 . 1 . 1 21 21 VAL CA C 13 62.251 0.023 . 1 . . . . . 21 VAL CA . 53979 1 73 . 1 . 1 21 21 VAL CB C 13 32.674 0.199 . 1 . . . . . 21 VAL CB . 53979 1 74 . 1 . 1 21 21 VAL N N 15 123.239 0.029 . 1 . . . . . 21 VAL N . 53979 1 75 . 1 . 1 22 22 LEU H H 1 8.444 0.005 . 1 . . . . . 22 LEU H . 53979 1 76 . 1 . 1 22 22 LEU CA C 13 54.961 0.048 . 1 . . . . . 22 LEU CA . 53979 1 77 . 1 . 1 22 22 LEU CB C 13 42.247 0.031 . 1 . . . . . 22 LEU CB . 53979 1 78 . 1 . 1 22 22 LEU N N 15 127.042 0.013 . 1 . . . . . 22 LEU N . 53979 1 79 . 1 . 1 23 23 ARG H H 1 8.392 0.006 . 1 . . . . . 23 ARG H . 53979 1 80 . 1 . 1 23 23 ARG CA C 13 56.094 0.047 . 1 . . . . . 23 ARG CA . 53979 1 81 . 1 . 1 23 23 ARG CB C 13 30.842 0.018 . 1 . . . . . 23 ARG CB . 53979 1 82 . 1 . 1 23 23 ARG N N 15 122.077 0.025 . 1 . . . . . 23 ARG N . 53979 1 83 . 1 . 1 24 24 ASP H H 1 8.371 0.007 . 1 . . . . . 24 ASP H . 53979 1 84 . 1 . 1 24 24 ASP CA C 13 54.429 0.076 . 1 . . . . . 24 ASP CA . 53979 1 85 . 1 . 1 24 24 ASP CB C 13 41.187 0.014 . 1 . . . . . 24 ASP CB . 53979 1 86 . 1 . 1 24 24 ASP N N 15 121.248 0.027 . 1 . . . . . 24 ASP N . 53979 1 87 . 1 . 1 25 25 ASN H H 1 8.442 0.006 . 1 . . . . . 25 ASN H . 53979 1 88 . 1 . 1 25 25 ASN CA C 13 53.312 0.045 . 1 . . . . . 25 ASN CA . 53979 1 89 . 1 . 1 25 25 ASN CB C 13 38.669 0.053 . 1 . . . . . 25 ASN CB . 53979 1 90 . 1 . 1 25 25 ASN N N 15 118.785 0.013 . 1 . . . . . 25 ASN N . 53979 1 91 . 1 . 1 26 26 ILE H H 1 8.179 0.006 . 1 . . . . . 26 ILE H . 53979 1 92 . 1 . 1 26 26 ILE CA C 13 61.576 0.042 . 1 . . . . . 26 ILE CA . 53979 1 93 . 1 . 1 26 26 ILE CB C 13 38.329 0.082 . 1 . . . . . 26 ILE CB . 53979 1 94 . 1 . 1 26 26 ILE N N 15 121.260 0.017 . 1 . . . . . 26 ILE N . 53979 1 95 . 1 . 1 27 27 GLN H H 1 8.535 0.006 . 1 . . . . . 27 GLN H . 53979 1 96 . 1 . 1 27 27 GLN CA C 13 56.141 0.048 . 1 . . . . . 27 GLN CA . 53979 1 97 . 1 . 1 27 27 GLN CB C 13 29.318 0.024 . 1 . . . . . 27 GLN CB . 53979 1 98 . 1 . 1 27 27 GLN N N 15 123.794 0.014 . 1 . . . . . 27 GLN N . 53979 1 99 . 1 . 1 28 28 GLY H H 1 8.385 0.006 . 1 . . . . . 28 GLY H . 53979 1 100 . 1 . 1 28 28 GLY CA C 13 45.250 0.025 . 1 . . . . . 28 GLY CA . 53979 1 101 . 1 . 1 28 28 GLY N N 15 110.130 0.010 . 1 . . . . . 28 GLY N . 53979 1 102 . 1 . 1 29 29 ILE H H 1 7.923 0.007 . 1 . . . . . 29 ILE H . 53979 1 103 . 1 . 1 29 29 ILE CA C 13 61.077 0.059 . 1 . . . . . 29 ILE CA . 53979 1 104 . 1 . 1 29 29 ILE CB C 13 38.709 0.036 . 1 . . . . . 29 ILE CB . 53979 1 105 . 1 . 1 29 29 ILE N N 15 119.738 0.007 . 1 . . . . . 29 ILE N . 53979 1 106 . 1 . 1 30 30 TYR H H 1 8.430 0.006 . 1 . . . . . 30 TYR H . 53979 1 107 . 1 . 1 30 30 TYR CA C 13 57.925 0.104 . 1 . . . . . 30 TYR CA . 53979 1 108 . 1 . 1 30 30 TYR CB C 13 38.729 0.009 . 1 . . . . . 30 TYR CB . 53979 1 109 . 1 . 1 30 30 TYR N N 15 125.444 0.022 . 1 . . . . . 30 TYR N . 53979 1 110 . 1 . 1 31 31 LYS H H 1 8.135 0.006 . 1 . . . . . 31 LYS H . 53979 1 111 . 1 . 1 31 31 LYS CA C 13 53.456 0.026 . 1 . . . . . 31 LYS CA . 53979 1 112 . 1 . 1 31 31 LYS CB C 13 33.068 0.000 . 1 . . . . . 31 LYS CB . 53979 1 113 . 1 . 1 31 31 LYS N N 15 126.671 0.010 . 1 . . . . . 31 LYS N . 53979 1 114 . 1 . 1 32 32 PRO CA C 13 63.108 0.071 . 1 . . . . . 32 PRO CA . 53979 1 115 . 1 . 1 32 32 PRO CB C 13 32.011 0.018 . 1 . . . . . 32 PRO CB . 53979 1 116 . 1 . 1 33 33 ALA H H 1 8.048 0.006 . 1 . . . . . 33 ALA H . 53979 1 117 . 1 . 1 33 33 ALA CA C 13 53.894 0.048 . 1 . . . . . 33 ALA CA . 53979 1 118 . 1 . 1 33 33 ALA CB C 13 19.878 0.000 . 1 . . . . . 33 ALA CB . 53979 1 119 . 1 . 1 33 33 ALA N N 15 130.065 0.013 . 1 . . . . . 33 ALA N . 53979 1 stop_ save_