################################### # 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 30490 _Assigned_chem_shift_list.ID 1 _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-1H TOCSY' . . . 30490 1 2 '2D 1H-1H NOESY' . . . 30490 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 GLY H H 1 8.224 0.00 . . . . . . A 1 GLY H1 . 30490 1 2 . 1 1 1 1 GLY HA2 H 1 3.738 0.00 . . . . . . A 1 GLY HA2 . 30490 1 3 . 1 1 1 1 GLY HA3 H 1 3.995 0.00 . . . . . . A 1 GLY HA3 . 30490 1 4 . 1 1 2 2 SER H H 1 8.067 0.00 . . . . . . A 2 SER H . 30490 1 5 . 1 1 2 2 SER HA H 1 4.355 0.00 . . . . . . A 2 SER HA . 30490 1 6 . 1 1 2 2 SER HB2 H 1 3.841 0.00 . . . . . . A 2 SER HB2 . 30490 1 7 . 1 1 2 2 SER HB3 H 1 3.904 0.00 . . . . . . A 2 SER HB3 . 30490 1 8 . 1 1 3 3 ARG H H 1 8.061 0.00 . . . . . . A 3 ARG H . 30490 1 9 . 1 1 3 3 ARG HA H 1 4.308 0.00 . . . . . . A 3 ARG HA . 30490 1 10 . 1 1 3 3 ARG HB2 H 1 1.646 0.00 . . . . . . A 3 ARG HB2 . 30490 1 11 . 1 1 3 3 ARG HG2 H 1 1.425 0.00 . . . . . . A 3 ARG HG2 . 30490 1 12 . 1 1 3 3 ARG HG3 H 1 1.531 0.00 . . . . . . A 3 ARG HG3 . 30490 1 13 . 1 1 3 3 ARG HD2 H 1 3.103 0.00 . . . . . . A 3 ARG HD2 . 30490 1 14 . 1 1 3 3 ARG HD3 H 1 3.103 0.00 . . . . . . A 3 ARG HD3 . 30490 1 15 . 1 1 4 4 ARG H H 1 8.248 0.00 . . . . . . A 4 ARG H . 30490 1 16 . 1 1 4 4 ARG HA H 1 4.593 0.00 . . . . . . A 4 ARG HA . 30490 1 17 . 1 1 4 4 ARG HB2 H 1 1.451 0.00 . . . . . . A 4 ARG HB2 . 30490 1 18 . 1 1 4 4 ARG HG2 H 1 1.199 0.00 . . . . . . A 4 ARG HG2 . 30490 1 19 . 1 1 4 4 ARG HG3 H 1 1.315 0.00 . . . . . . A 4 ARG HG3 . 30490 1 20 . 1 1 4 4 ARG HD2 H 1 2.950 0.00 . . . . . . A 4 ARG HD2 . 30490 1 21 . 1 1 4 4 ARG HD3 H 1 2.950 0.00 . . . . . . A 4 ARG HD3 . 30490 1 22 . 1 1 5 5 PHE H H 1 8.551 0.00 . . . . . . A 5 PHE H . 30490 1 23 . 1 1 5 5 PHE HA H 1 4.710 0.00 . . . . . . A 5 PHE HA . 30490 1 24 . 1 1 5 5 PHE HB2 H 1 2.862 0.00 . . . . . . A 5 PHE HB2 . 30490 1 25 . 1 1 5 5 PHE HB3 H 1 2.934 0.00 . . . . . . A 5 PHE HB3 . 30490 1 26 . 1 1 6 6 ARG H H 1 8.217 0.00 . . . . . . A 6 ARG H . 30490 1 27 . 1 1 6 6 ARG HA H 1 4.740 0.00 . . . . . . A 6 ARG HA . 30490 1 28 . 1 1 6 6 ARG HB2 H 1 1.535 0.00 . . . . . . A 6 ARG HB2 . 30490 1 29 . 1 1 6 6 ARG HB3 H 1 1.669 0.00 . . . . . . A 6 ARG HB3 . 30490 1 30 . 1 1 6 6 ARG HG2 H 1 1.384 0.00 . . . . . . A 6 ARG HG2 . 30490 1 31 . 1 1 6 6 ARG HG3 H 1 1.451 0.00 . . . . . . A 6 ARG HG3 . 30490 1 32 . 1 1 6 6 ARG HD2 H 1 3.055 0.00 . . . . . . A 6 ARG HD2 . 30490 1 33 . 1 1 6 6 ARG HD3 H 1 3.055 0.00 . . . . . . A 6 ARG HD3 . 30490 1 34 . 1 1 7 7 PHE H H 1 8.764 0.00 . . . . . . A 7 PHE H . 30490 1 35 . 1 1 7 7 PHE HA H 1 5.026 0.00 . . . . . . A 7 PHE HA . 30490 1 36 . 1 1 7 7 PHE HB2 H 1 2.785 0.00 . . . . . . A 7 PHE HB2 . 30490 1 37 . 1 1 7 7 PHE HB3 H 1 2.989 0.00 . . . . . . A 7 PHE HB3 . 30490 1 38 . 1 1 8 8 DPR HA H 1 4.590 0.00 . . . . . . A 8 DPR HA . 30490 1 39 . 1 1 8 8 DPR HB2 H 1 2.168 0.00 . . . . . . A 8 DPR HB2 . 30490 1 40 . 1 1 8 8 DPR HD2 H 1 3.402 0.00 . . . . . . A 8 DPR HD2 . 30490 1 41 . 1 1 8 8 DPR HD3 H 1 3.542 0.00 . . . . . . A 8 DPR HD3 . 30490 1 42 . 1 1 8 8 DPR HG2 H 1 1.809 0.00 . . . . . . A 8 DPR HG2 . 30490 1 43 . 1 1 9 9 PRO HA H 1 4.437 0.00 . . . . . . A 9 PRO HA . 30490 1 44 . 1 1 9 9 PRO HB2 H 1 2.183 0.00 . . . . . . A 9 PRO HB2 . 30490 1 45 . 1 1 9 9 PRO HG2 H 1 1.877 0.00 . . . . . . A 9 PRO HG2 . 30490 1 46 . 1 1 9 9 PRO HD2 H 1 3.634 0.00 . . . . . . A 9 PRO HD2 . 30490 1 47 . 1 1 9 9 PRO HD3 H 1 3.911 0.00 . . . . . . A 9 PRO HD3 . 30490 1 48 . 1 1 10 10 LYS H H 1 7.744 0.00 . . . . . . A 10 LYS H . 30490 1 49 . 1 1 10 10 LYS HA H 1 4.389 0.00 . . . . . . A 10 LYS HA . 30490 1 50 . 1 1 10 10 LYS HB2 H 1 1.846 0.00 . . . . . . A 10 LYS HB2 . 30490 1 51 . 1 1 10 10 LYS HB3 H 1 1.846 0.00 . . . . . . A 10 LYS HB3 . 30490 1 52 . 1 1 10 10 LYS HG2 H 1 1.333 0.00 . . . . . . A 10 LYS HG2 . 30490 1 53 . 1 1 10 10 LYS HG3 H 1 1.410 0.00 . . . . . . A 10 LYS HG3 . 30490 1 54 . 1 1 10 10 LYS HD2 H 1 1.645 0.00 . . . . . . A 10 LYS HD2 . 30490 1 55 . 1 1 10 10 LYS HD3 H 1 1.645 0.00 . . . . . . A 10 LYS HD3 . 30490 1 56 . 1 1 10 10 LYS HE2 H 1 2.924 0.00 . . . . . . A 10 LYS HE2 . 30490 1 57 . 1 1 10 10 LYS HE3 H 1 2.924 0.00 . . . . . . A 10 LYS HE3 . 30490 1 58 . 1 1 11 11 ILE H H 1 8.215 0.00 . . . . . . A 11 ILE H . 30490 1 59 . 1 1 11 11 ILE HA H 1 4.421 0.00 . . . . . . A 11 ILE HA . 30490 1 60 . 1 1 11 11 ILE HB H 1 1.643 0.00 . . . . . . A 11 ILE HB . 30490 1 61 . 1 1 11 11 ILE HG12 H 1 0.942 0.00 . . . . . . A 11 ILE HG12 . 30490 1 62 . 1 1 11 11 ILE HG13 H 1 1.403 0.00 . . . . . . A 11 ILE HG13 . 30490 1 63 . 1 1 11 11 ILE HG21 H 1 0.722 0.00 . . . . . . A 11 ILE HG21 . 30490 1 64 . 1 1 11 11 ILE HG22 H 1 0.722 0.00 . . . . . . A 11 ILE HG22 . 30490 1 65 . 1 1 11 11 ILE HG23 H 1 0.722 0.00 . . . . . . A 11 ILE HG23 . 30490 1 66 . 1 1 11 11 ILE HD11 H 1 0.513 0.00 . . . . . . A 11 ILE HD11 . 30490 1 67 . 1 1 11 11 ILE HD12 H 1 0.513 0.00 . . . . . . A 11 ILE HD12 . 30490 1 68 . 1 1 11 11 ILE HD13 H 1 0.513 0.00 . . . . . . A 11 ILE HD13 . 30490 1 69 . 1 1 12 12 ILE H H 1 8.628 0.00 . . . . . . A 12 ILE H . 30490 1 70 . 1 1 12 12 ILE HA H 1 4.294 0.00 . . . . . . A 12 ILE HA . 30490 1 71 . 1 1 12 12 ILE HB H 1 1.611 0.00 . . . . . . A 12 ILE HB . 30490 1 72 . 1 1 12 12 ILE HG12 H 1 1.048 0.00 . . . . . . A 12 ILE HG12 . 30490 1 73 . 1 1 12 12 ILE HG13 H 1 1.235 0.00 . . . . . . A 12 ILE HG13 . 30490 1 74 . 1 1 12 12 ILE HG21 H 1 0.794 0.00 . . . . . . A 12 ILE HG21 . 30490 1 75 . 1 1 12 12 ILE HG22 H 1 0.794 0.00 . . . . . . A 12 ILE HG22 . 30490 1 76 . 1 1 12 12 ILE HG23 H 1 0.794 0.00 . . . . . . A 12 ILE HG23 . 30490 1 77 . 1 1 12 12 ILE HD11 H 1 0.685 0.00 . . . . . . A 12 ILE HD11 . 30490 1 78 . 1 1 12 12 ILE HD12 H 1 0.685 0.00 . . . . . . A 12 ILE HD12 . 30490 1 79 . 1 1 12 12 ILE HD13 H 1 0.685 0.00 . . . . . . A 12 ILE HD13 . 30490 1 80 . 1 1 13 13 PHE H H 1 8.474 0.00 . . . . . . A 13 PHE H . 30490 1 81 . 1 1 13 13 PHE HA H 1 4.936 0.00 . . . . . . A 13 PHE HA . 30490 1 82 . 1 1 13 13 PHE HB2 H 1 2.906 0.00 . . . . . . A 13 PHE HB2 . 30490 1 83 . 1 1 13 13 PHE HB3 H 1 3.039 0.01 . . . . . . A 13 PHE HB3 . 30490 1 84 . 1 1 14 14 ASN H H 1 8.469 0.00 . . . . . . A 14 ASN H . 30490 1 85 . 1 1 14 14 ASN HA H 1 4.705 0.00 . . . . . . A 14 ASN HA . 30490 1 86 . 1 1 14 14 ASN HB2 H 1 2.801 0.00 . . . . . . A 14 ASN HB2 . 30490 1 87 . 1 1 14 14 ASN HB3 H 1 2.875 0.00 . . . . . . A 14 ASN HB3 . 30490 1 88 . 1 1 14 14 ASN HD21 H 1 7.590 0.00 . . . . . . A 14 ASN HD21 . 30490 1 89 . 1 1 14 14 ASN HD22 H 1 6.829 0.00 . . . . . . A 14 ASN HD22 . 30490 1 90 . 1 1 15 15 GLN H H 1 8.015 0.00 . . . . . . A 15 GLN H . 30490 1 91 . 1 1 15 15 GLN HA H 1 4.318 0.00 . . . . . . A 15 GLN HA . 30490 1 92 . 1 1 15 15 GLN HE21 H 1 6.807 0.00 . . . . . . A 15 GLN HE21 . 30490 1 93 . 1 1 15 15 GLN HE22 H 1 7.465 0.00 . . . . . . A 15 GLN HE22 . 30490 1 94 . 1 1 16 16 ARG H H 1 8.257 0.00 . . . . . . A 16 ARG H . 30490 1 95 . 1 1 16 16 ARG HA H 1 4.174 0.00 . . . . . . A 16 ARG HA . 30490 1 96 . 1 1 16 16 ARG HB2 H 1 1.740 0.00 . . . . . . A 16 ARG HB2 . 30490 1 97 . 1 1 16 16 ARG HB3 H 1 1.835 0.00 . . . . . . A 16 ARG HB3 . 30490 1 98 . 1 1 16 16 ARG HG2 H 1 1.575 0.00 . . . . . . A 16 ARG HG2 . 30490 1 99 . 1 1 16 16 ARG HD2 H 1 3.136 0.00 . . . . . . A 16 ARG HD2 . 30490 1 100 . 1 1 16 16 ARG HD3 H 1 3.136 0.00 . . . . . . A 16 ARG HD3 . 30490 1 stop_ save_