################################### # 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 50604 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Flexible H2A N- and C- terminal tails in nucleosome core particle' _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 TROSY' . . . 50604 1 2 '3D HNCA' . . . 50604 1 3 '3D HNCACB' . . . 50604 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 . . 50604 1 2 $software_2 . . 50604 1 3 $software_3 . . 50604 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 3 3 MET H H 1 8.5092 0.0000 . 1 . . . . . -1 MET H . 50604 1 2 . 1 . 1 3 3 MET CA C 13 55.3519 0.0000 . 1 . . . . . -1 MET CA . 50604 1 3 . 1 . 1 3 3 MET CB C 13 31.7082 0.0000 . 1 . . . . . -1 MET CB . 50604 1 4 . 1 . 1 3 3 MET N N 15 120.5005 0.0000 . 1 . . . . . -1 MET N . 50604 1 5 . 1 . 1 5 5 SER H H 1 8.2247 0.0000 . 1 . . . . . 1 SER H . 50604 1 6 . 1 . 1 5 5 SER CA C 13 58.2316 0.0000 . 1 . . . . . 1 SER CA . 50604 1 7 . 1 . 1 5 5 SER CB C 13 63.4485 0.0000 . 1 . . . . . 1 SER CB . 50604 1 8 . 1 . 1 5 5 SER N N 15 116.3564 0.0000 . 1 . . . . . 1 SER N . 50604 1 9 . 1 . 1 6 6 GLY H H 1 8.4793 0.0000 . 1 . . . . . 2 GLY H . 50604 1 10 . 1 . 1 6 6 GLY CA C 13 44.9915 0.0000 . 1 . . . . . 2 GLY CA . 50604 1 11 . 1 . 1 6 6 GLY N N 15 111.4940 0.0000 . 1 . . . . . 2 GLY N . 50604 1 12 . 1 . 1 7 7 ARG H H 1 8.1576 0.0000 . 1 . . . . . 3 ARG H . 50604 1 13 . 1 . 1 7 7 ARG CA C 13 56.0087 0.0000 . 1 . . . . . 3 ARG CA . 50604 1 14 . 1 . 1 7 7 ARG CB C 13 29.6906 0.0000 . 1 . . . . . 3 ARG CB . 50604 1 15 . 1 . 1 7 7 ARG N N 15 121.0111 0.0000 . 1 . . . . . 3 ARG N . 50604 1 16 . 1 . 1 8 8 GLY H H 1 8.4312 0.0000 . 1 . . . . . 4 GLY H . 50604 1 17 . 1 . 1 8 8 GLY CA C 13 44.8063 0.0000 . 1 . . . . . 4 GLY CA . 50604 1 18 . 1 . 1 8 8 GLY N N 15 110.4628 0.0000 . 1 . . . . . 4 GLY N . 50604 1 19 . 1 . 1 9 9 LYS H H 1 8.1775 0.0000 . 1 . . . . . 5 LYS H . 50604 1 20 . 1 . 1 9 9 LYS CA C 13 56.1335 0.0000 . 1 . . . . . 5 LYS CA . 50604 1 21 . 1 . 1 9 9 LYS CB C 13 31.8032 0.0000 . 1 . . . . . 5 LYS CB . 50604 1 22 . 1 . 1 9 9 LYS N N 15 121.6150 0.0000 . 1 . . . . . 5 LYS N . 50604 1 23 . 1 . 1 10 10 GLN H H 1 8.4695 0.0000 . 1 . . . . . 6 GLN H . 50604 1 24 . 1 . 1 10 10 GLN CA C 13 55.7594 0.0000 . 1 . . . . . 6 GLN CA . 50604 1 25 . 1 . 1 10 10 GLN CB C 13 28.3265 0.0000 . 1 . . . . . 6 GLN CB . 50604 1 26 . 1 . 1 10 10 GLN N N 15 122.1608 0.0000 . 1 . . . . . 6 GLN N . 50604 1 27 . 1 . 1 11 11 GLY H H 1 8.3389 0.0000 . 1 . . . . . 7 GLY H . 50604 1 28 . 1 . 1 11 11 GLY CA C 13 44.9322 0.0000 . 1 . . . . . 7 GLY CA . 50604 1 29 . 1 . 1 11 11 GLY N N 15 110.7280 0.0000 . 1 . . . . . 7 GLY N . 50604 1 30 . 1 . 1 12 12 GLY H H 1 8.2464 0.0000 . 1 . . . . . 8 GLY H . 50604 1 31 . 1 . 1 12 12 GLY CA C 13 44.8489 0.0000 . 1 . . . . . 8 GLY CA . 50604 1 32 . 1 . 1 12 12 GLY N N 15 109.5169 0.0000 . 1 . . . . . 8 GLY N . 50604 1 33 . 1 . 1 13 13 LYS H H 1 8.0545 0.0000 . 1 . . . . . 9 LYS H . 50604 1 34 . 1 . 1 13 13 LYS CA C 13 55.6121 0.0000 . 1 . . . . . 9 LYS CA . 50604 1 35 . 1 . 1 13 13 LYS CB C 13 32.2592 0.0000 . 1 . . . . . 9 LYS CB . 50604 1 36 . 1 . 1 13 13 LYS N N 15 121.7461 0.0000 . 1 . . . . . 9 LYS N . 50604 1 37 . 1 . 1 14 14 ALA H H 1 8.2552 0.0000 . 1 . . . . . 10 ALA H . 50604 1 38 . 1 . 1 14 14 ALA CA C 13 51.8448 0.0000 . 1 . . . . . 10 ALA CA . 50604 1 39 . 1 . 1 14 14 ALA CB C 13 18.1819 0.0000 . 1 . . . . . 10 ALA CB . 50604 1 40 . 1 . 1 14 14 ALA N N 15 126.7555 0.0000 . 1 . . . . . 10 ALA N . 50604 1 41 . 1 . 1 124 124 THR H H 1 8.1638 0.0000 . 1 . . . . . 120 THR H . 50604 1 42 . 1 . 1 124 124 THR CA C 13 61.6093 0.0000 . 1 . . . . . 120 THR CA . 50604 1 43 . 1 . 1 124 124 THR CB C 13 69.4502 0.0000 . 1 . . . . . 120 THR CB . 50604 1 44 . 1 . 1 124 124 THR N N 15 116.8057 0.0000 . 1 . . . . . 120 THR N . 50604 1 45 . 1 . 1 125 125 GLU H H 1 8.4773 0.0000 . 1 . . . . . 121 GLU H . 50604 1 46 . 1 . 1 125 125 GLU CA C 13 56.0219 0.0000 . 1 . . . . . 121 GLU CA . 50604 1 47 . 1 . 1 125 125 GLU CB C 13 29.6216 0.0000 . 1 . . . . . 121 GLU CB . 50604 1 48 . 1 . 1 125 125 GLU N N 15 124.4284 0.0000 . 1 . . . . . 121 GLU N . 50604 1 49 . 1 . 1 126 126 SER H H 1 8.3569 0.0000 . 1 . . . . . 122 SER H . 50604 1 50 . 1 . 1 126 126 SER CA C 13 58.1195 0.0000 . 1 . . . . . 122 SER CA . 50604 1 51 . 1 . 1 126 126 SER CB C 13 63.3826 0.0000 . 1 . . . . . 122 SER CB . 50604 1 52 . 1 . 1 126 126 SER N N 15 117.8792 0.0000 . 1 . . . . . 122 SER N . 50604 1 53 . 1 . 1 127 127 HIS H H 1 8.3600 0.0000 . 1 . . . . . 123 HIS H . 50604 1 54 . 1 . 1 129 129 LYS H H 1 8.4160 0.0000 . 1 . . . . . 125 LYS H . 50604 1 55 . 1 . 1 129 129 LYS CA C 13 55.9965 0.0000 . 1 . . . . . 125 LYS CA . 50604 1 56 . 1 . 1 129 129 LYS CB C 13 32.0552 0.0000 . 1 . . . . . 125 LYS CB . 50604 1 57 . 1 . 1 129 129 LYS N N 15 124.0811 0.0000 . 1 . . . . . 125 LYS N . 50604 1 58 . 1 . 1 130 130 ALA H H 1 126.4375 0.0000 . 1 . . . . . 126 ALA H . 50604 1 59 . 1 . 1 130 130 ALA CA C 13 52.1392 0.0000 . 1 . . . . . 126 ALA CA . 50604 1 60 . 1 . 1 130 130 ALA CB C 13 18.4047 0.0000 . 1 . . . . . 126 ALA CB . 50604 1 61 . 1 . 1 130 130 ALA N N 15 126.4615 0.0000 . 1 . . . . . 126 ALA N . 50604 1 62 . 1 . 1 131 131 LYS H H 1 8.3426 0.0000 . 1 . . . . . 127 LYS H . 50604 1 63 . 1 . 1 131 131 LYS CA C 13 56.2731 0.0000 . 1 . . . . . 127 LYS CA . 50604 1 64 . 1 . 1 131 131 LYS CB C 13 31.8975 0.0000 . 1 . . . . . 127 LYS CB . 50604 1 65 . 1 . 1 131 131 LYS N N 15 121.7384 0.0000 . 1 . . . . . 127 LYS N . 50604 1 66 . 1 . 1 132 132 GLY H H 1 8.3911 0.0000 . 1 . . . . . 128 GLY H . 50604 1 67 . 1 . 1 132 132 GLY CA C 13 44.9322 0.0000 . 1 . . . . . 128 GLY CA . 50604 1 68 . 1 . 1 132 132 GLY N N 15 111.2305 0.0000 . 1 . . . . . 128 GLY N . 50604 1 69 . 1 . 1 133 133 LYS H H 1 7.7598 0.0000 . 1 . . . . . 129 LYS H . 50604 1 70 . 1 . 1 133 133 LYS CA C 13 57.0253 0.0000 . 1 . . . . . 129 LYS CA . 50604 1 71 . 1 . 1 133 133 LYS CB C 13 32.6112 0.0000 . 1 . . . . . 129 LYS CB . 50604 1 72 . 1 . 1 133 133 LYS N N 15 126.5458 0.0000 . 1 . . . . . 129 LYS N . 50604 1 stop_ save_