################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26798 _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 $chemical_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 NOESY' . . . 26798 1 2 '2D 1H-1H TOCSY' . . . 26798 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 4 $CARA . . 26798 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.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 ALA HA H 1 3.901 0.000 . . . . . . 1 ALA HA . 26798 1 2 . 1 1 1 1 ALA HB1 H 1 1.293 0.000 . . . . . . 1 ALA HB2 . 26798 1 3 . 1 1 1 1 ALA HB2 H 1 1.293 0.000 . . . . . . 1 ALA HB2 . 26798 1 4 . 1 1 1 1 ALA HB3 H 1 1.293 0.000 . . . . . . 1 ALA HB2 . 26798 1 5 . 1 1 2 2 GLY H H 1 8.501 0.002 . . . . . . 2 GLY HN . 26798 1 6 . 1 1 2 2 GLY HA2 H 1 3.761 0.001 . . . . . . 2 GLY HA1 . 26798 1 7 . 1 1 3 3 CYS H H 1 8.274 0.000 . . . . . . 3 CYS HN . 26798 1 8 . 1 1 3 3 CYS HA H 1 4.389 0.000 . . . . . . 3 CYS HA . 26798 1 9 . 1 1 3 3 CYS HB2 H 1 2.921 0.001 . . . . . . 3 CYS HB2 . 26798 1 10 . 1 1 3 3 CYS HB3 H 1 2.708 0.003 . . . . . . 3 CYS HB3 . 26798 1 11 . 1 1 4 4 LYS H H 1 8.388 0.000 . . . . . . 4 LYS HN . 26798 1 12 . 1 1 4 4 LYS HA H 1 4.411 0.005 . . . . . . 4 LYS HA . 26798 1 13 . 1 1 4 4 LYS HB2 H 1 1.386 0.003 . . . . . . 4 LYS HB2 . 26798 1 14 . 1 1 4 4 LYS HB3 H 1 1.281 0.004 . . . . . . 4 LYS HB3 . 26798 1 15 . 1 1 4 4 LYS HG2 H 1 1.105 0.005 . . . . . . 4 LYS HG2 . 26798 1 16 . 1 1 4 4 LYS HG3 H 1 0.970 0.001 . . . . . . 4 LYS HG3 . 26798 1 17 . 1 1 4 4 LYS HD2 H 1 1.237 0.009 . . . . . . 4 LYS HD2 . 26798 1 18 . 1 1 4 4 LYS HE2 H 1 2.556 0.002 . . . . . . 4 LYS HE2 . 26798 1 19 . 1 1 5 5 ASN H H 1 8.275 0.001 . . . . . . 5 ASN HN . 26798 1 20 . 1 1 5 5 ASN HA H 1 4.575 0.005 . . . . . . 5 ASN HA . 26798 1 21 . 1 1 5 5 ASN HB2 H 1 2.435 0.002 . . . . . . 5 ASN HB2 . 26798 1 22 . 1 1 5 5 ASN HB3 H 1 2.305 0.004 . . . . . . 5 ASN HB3 . 26798 1 23 . 1 1 5 5 ASN HD21 H 1 7.352 0.003 . . . . . . 5 ASN HD21 . 26798 1 24 . 1 1 5 5 ASN HD22 H 1 6.751 0.004 . . . . . . 5 ASN HD22 . 26798 1 25 . 1 1 6 6 PHE H H 1 8.146 0.002 . . . . . . 6 PHE HN . 26798 1 26 . 1 1 6 6 PHE HA H 1 4.569 0.002 . . . . . . 6 PHE HA . 26798 1 27 . 1 1 6 6 PHE HB2 H 1 2.696 0.002 . . . . . . 6 PHE HB2 . 26798 1 28 . 1 1 6 6 PHE HB3 H 1 2.569 0.001 . . . . . . 6 PHE HB3 . 26798 1 29 . 1 1 6 6 PHE HD1 H 1 6.767 0.004 . . . . . . 6 PHE QD . 26798 1 30 . 1 1 6 6 PHE HD2 H 1 6.767 0.004 . . . . . . 6 PHE QD . 26798 1 31 . 1 1 6 6 PHE HE1 H 1 6.945 0.000 . . . . . . 6 PHE QE . 26798 1 32 . 1 1 6 6 PHE HE2 H 1 6.945 0.000 . . . . . . 6 PHE QE . 26798 1 33 . 1 1 6 6 PHE HZ H 1 6.884 0.004 . . . . . . 6 PHE HZ . 26798 1 34 . 1 1 7 7 X HA H 1 4.383 0.004 . . . . . . 7 MSA HA . 26798 1 35 . 1 1 7 7 X HB2 H 1 2.795 0.002 . . . . . . 7 MSA HB2 . 26798 1 36 . 1 1 7 7 X HN H 1 8.188 0.003 . . . . . . 7 MSA HN . 26798 1 37 . 1 1 7 7 X QE H 1 6.659 0.001 . . . . . . 7 MSA QE . 26798 1 38 . 1 1 7 7 X QH H 1 1.929 0.002 . . . . . . 7 MSA QH . 26798 1 39 . 1 1 7 7 X QQF H 1 2.028 0.001 . . . . . . 7 MSA QQF . 26798 1 40 . 1 1 8 8 DTR HA H 1 4.284 0.002 . . . . . . 8 DTR HA . 26798 1 41 . 1 1 8 8 DTR HB2 H 1 2.841 0.001 . . . . . . 8 DTR HB2 . 26798 1 42 . 1 1 8 8 DTR HD1 H 1 6.872 0.000 . . . . . . 8 DTR HD1 . 26798 1 43 . 1 1 8 8 DTR HE1 H 1 10.016 0.001 . . . . . . 8 DTR HE1 . 26798 1 44 . 1 1 8 8 DTR HE3 H 1 6.702 1.685 . . . . . . 8 DTR HE3 . 26798 1 45 . 1 1 8 8 DTR HZ2 H 1 7.260 0.002 . . . . . . 8 DTR HZ2 . 26798 1 46 . 1 1 8 8 DTR HZ3 H 1 6.919 0.001 . . . . . . 8 DTR HZ3 . 26798 1 47 . 1 1 8 8 DTR HH2 H 1 7.004 0.002 . . . . . . 8 DTR HH2 . 26798 1 48 . 1 1 8 8 DTR HN H 1 8.240 0.001 . . . . . . 8 DTR HN . 26798 1 49 . 1 1 9 9 LYS H H 1 8.108 0.001 . . . . . . 9 LYS HN . 26798 1 50 . 1 1 9 9 LYS HA H 1 3.911 0.002 . . . . . . 9 LYS HA . 26798 1 51 . 1 1 9 9 LYS HB2 H 1 1.391 0.003 . . . . . . 9 LYS HB2 . 26798 1 52 . 1 1 9 9 LYS HB3 H 1 1.000 0.001 . . . . . . 9 LYS HB3 . 26798 1 53 . 1 1 9 9 LYS HG2 H 1 0.295 0.001 . . . . . . 9 LYS HG2 . 26798 1 54 . 1 1 9 9 LYS HG3 H 1 0.093 0.001 . . . . . . 9 LYS HG3 . 26798 1 55 . 1 1 9 9 LYS HD2 H 1 1.089 0.002 . . . . . . 9 LYS HD2 . 26798 1 56 . 1 1 9 9 LYS HE2 H 1 2.455 0.004 . . . . . . 9 LYS HE2 . 26798 1 57 . 1 1 9 9 LYS HE3 H 1 2.375 0.001 . . . . . . 9 LYS HE3 . 26798 1 58 . 1 1 10 10 THR H H 1 7.872 0.002 . . . . . . 10 THR HN . 26798 1 59 . 1 1 10 10 THR HA H 1 4.188 0.000 . . . . . . 10 THR HA . 26798 1 60 . 1 1 10 10 THR HB H 1 3.977 0.006 . . . . . . 10 THR HB . 26798 1 61 . 1 1 10 10 THR HG21 H 1 0.916 0.001 . . . . . . 10 THR QG2 . 26798 1 62 . 1 1 10 10 THR HG22 H 1 0.916 0.001 . . . . . . 10 THR QG2 . 26798 1 63 . 1 1 10 10 THR HG23 H 1 0.916 0.001 . . . . . . 10 THR QG2 . 26798 1 64 . 1 1 11 11 WFP HA H 1 4.895 0.002 . . . . . . 11 WFP HA . 26798 1 65 . 1 1 11 11 WFP HB2 H 1 2.474 0.001 . . . . . . 11 WFP HB2 . 26798 1 66 . 1 1 11 11 WFP HB3 H 1 2.425 0.000 . . . . . . 11 WFP HB3 . 26798 1 67 . 1 1 11 11 WFP HZ H 1 6.542 0.004 . . . . . . 11 WFP HZ . 26798 1 68 . 1 1 11 11 WFP HN H 1 8.277 0.004 . . . . . . 11 WFP HN . 26798 1 69 . 1 1 11 11 WFP HD1 H 1 6.360 0.000 . . . . . . 11 WFP QD . 26798 1 70 . 1 1 12 12 THR H H 1 8.291 0.000 . . . . . . 12 THR HN . 26798 1 71 . 1 1 12 12 THR HA H 1 4.239 0.001 . . . . . . 12 THR HA . 26798 1 72 . 1 1 12 12 THR HB H 1 3.988 0.001 . . . . . . 12 THR HB . 26798 1 73 . 1 1 12 12 THR HG21 H 1 0.934 0.001 . . . . . . 12 THR QG2 . 26798 1 74 . 1 1 12 12 THR HG22 H 1 0.934 0.001 . . . . . . 12 THR QG2 . 26798 1 75 . 1 1 12 12 THR HG23 H 1 0.934 0.001 . . . . . . 12 THR QG2 . 26798 1 76 . 1 1 13 13 SER H H 1 8.259 0.000 . . . . . . 13 SER HN . 26798 1 77 . 1 1 13 13 SER HA H 1 4.382 0.002 . . . . . . 13 SER HA . 26798 1 78 . 1 1 13 13 SER HB2 H 1 3.695 0.004 . . . . . . 13 SER HB2 . 26798 1 79 . 1 1 14 14 CYS H H 1 7.954 0.001 . . . . . . 14 CYS HN . 26798 1 80 . 1 1 14 14 CYS HA H 1 4.218 0.001 . . . . . . 14 CYS HA . 26798 1 81 . 1 1 14 14 CYS HB2 H 1 2.976 0.001 . . . . . . 14 CYS HB2 . 26798 1 82 . 1 1 14 14 CYS HB3 H 1 2.906 0.003 . . . . . . 14 CYS HB3 . 26798 1 stop_ save_