################################### # 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 26799 _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' . . . 26799 1 2 '2D 1H-1H TOCSY' . . . 26799 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 . . 26799 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 HB1 H 1 1.293 0.007 . . . . . . 1 ALA QB . 26799 1 2 . 1 1 1 1 ALA HB2 H 1 1.293 0.007 . . . . . . 1 ALA QB . 26799 1 3 . 1 1 1 1 ALA HB3 H 1 1.293 0.007 . . . . . . 1 ALA QB . 26799 1 4 . 1 1 1 1 ALA H H 1 7.907 0.002 . . . . . . 1 ALA HN . 26799 1 5 . 1 1 1 1 ALA HA H 1 3.891 0.002 . . . . . . 1 ALA HA . 26799 1 6 . 1 1 2 2 GLY H H 1 8.481 0.000 . . . . . . 2 GLY HN . 26799 1 7 . 1 1 2 2 GLY HA2 H 1 3.747 0.004 . . . . . . 2 GLY QA . 26799 1 8 . 1 1 2 2 GLY HA3 H 1 3.747 0.004 . . . . . . 2 GLY QA . 26799 1 9 . 1 1 3 3 CYS H H 1 8.265 0.002 . . . . . . 3 CYS HN . 26799 1 10 . 1 1 3 3 CYS HA H 1 4.370 0.000 . . . . . . 3 CYS HA . 26799 1 11 . 1 1 3 3 CYS HB2 H 1 2.906 0.005 . . . . . . 3 CYS HB2 . 26799 1 12 . 1 1 3 3 CYS HB3 H 1 2.730 0.002 . . . . . . 3 CYS HB3 . 26799 1 13 . 1 1 4 4 LYS H H 1 8.366 0.048 . . . . . . 4 LYS HN . 26799 1 14 . 1 1 4 4 LYS HA H 1 4.423 0.003 . . . . . . 4 LYS HA . 26799 1 15 . 1 1 4 4 LYS HB2 H 1 1.381 0.004 . . . . . . 4 LYS HB2 . 26799 1 16 . 1 1 4 4 LYS HG2 H 1 1.122 0.000 . . . . . . 4 LYS HG2 . 26799 1 17 . 1 1 4 4 LYS HG3 H 1 1.018 0.003 . . . . . . 4 LYS HG3 . 26799 1 18 . 1 1 4 4 LYS HD2 H 1 1.226 0.000 . . . . . . 4 LYS HD2 . 26799 1 19 . 1 1 4 4 LYS HE2 H 1 2.593 0.000 . . . . . . 4 LYS HE2 . 26799 1 20 . 1 1 4 4 LYS HZ1 H 1 7.255 0.002 . . . . . . 4 LYS HZ2 . 26799 1 21 . 1 1 4 4 LYS HZ2 H 1 7.255 0.002 . . . . . . 4 LYS HZ2 . 26799 1 22 . 1 1 4 4 LYS HZ3 H 1 7.255 0.002 . . . . . . 4 LYS HZ2 . 26799 1 23 . 1 1 5 5 ASN H H 1 8.274 0.001 . . . . . . 5 ASN HN . 26799 1 24 . 1 1 5 5 ASN HA H 1 4.577 0.003 . . . . . . 5 ASN HA . 26799 1 25 . 1 1 5 5 ASN HB2 H 1 2.426 0.055 . . . . . . 5 ASN HB2 . 26799 1 26 . 1 1 5 5 ASN HB3 H 1 2.301 0.001 . . . . . . 5 ASN HB3 . 26799 1 27 . 1 1 5 5 ASN HD21 H 1 6.764 0.003 . . . . . . 5 ASN HD21 . 26799 1 28 . 1 1 5 5 ASN HD22 H 1 7.339 0.003 . . . . . . 5 ASN HD22 . 26799 1 29 . 1 1 6 6 WFP HA H 1 4.641 0.001 . . . . . . 6 WFP HA . 26799 1 30 . 1 1 6 6 WFP HB2 H 1 2.700 0.003 . . . . . . 6 WFP HB2 . 26799 1 31 . 1 1 6 6 WFP HB3 H 1 2.552 0.004 . . . . . . 6 WFP HB3 . 26799 1 32 . 1 1 6 6 WFP HZ H 1 6.472 0.001 . . . . . . 6 WFP HZ . 26799 1 33 . 1 1 6 6 WFP HN H 1 8.158 0.001 . . . . . . 6 WFP HN . 26799 1 34 . 1 1 6 6 WFP HD1 H 1 6.358 0.002 . . . . . . 6 WFP QD . 26799 1 35 . 1 1 7 7 X HA H 1 4.351 0.002 . . . . . . 7 MSA HA . 26799 1 36 . 1 1 7 7 X HB2 H 1 2.796 0.005 . . . . . . 7 MSA HB2 . 26799 1 37 . 1 1 7 7 X HN H 1 8.207 0.001 . . . . . . 7 MSA HN . 26799 1 38 . 1 1 7 7 X QE H 1 6.657 0.001 . . . . . . 7 MSA QE . 26799 1 39 . 1 1 7 7 X QF H 1 2.029 0.000 . . . . . . 7 MSA QF . 26799 1 40 . 1 1 7 7 X QH H 1 1.930 0.003 . . . . . . 7 MSA QH . 26799 1 41 . 1 1 7 7 X QQF H 1 2.021 0.004 . . . . . . 7 MSA QQF . 26799 1 42 . 1 1 8 8 DTR HA H 1 4.271 0.003 . . . . . . 8 DTR HA . 26799 1 43 . 1 1 8 8 DTR HB2 H 1 2.825 0.003 . . . . . . 8 DTR HB2 . 26799 1 44 . 1 1 8 8 DTR HD1 H 1 6.850 0.002 . . . . . . 8 DTR HD1 . 26799 1 45 . 1 1 8 8 DTR HE1 H 1 10.000 0.001 . . . . . . 8 DTR HE1 . 26799 1 46 . 1 1 8 8 DTR HE3 H 1 7.251 0.003 . . . . . . 8 DTR HE3 . 26799 1 47 . 1 1 8 8 DTR HZ2 H 1 7.365 0.001 . . . . . . 8 DTR HZ2 . 26799 1 48 . 1 1 8 8 DTR HZ3 H 1 7.001 0.002 . . . . . . 8 DTR HZ3 . 26799 1 49 . 1 1 8 8 DTR HH2 H 1 6.925 0.000 . . . . . . 8 DTR HH2 . 26799 1 50 . 1 1 8 8 DTR HN H 1 8.311 0.053 . . . . . . 8 DTR HN . 26799 1 51 . 1 1 9 9 LYS H H 1 8.105 0.002 . . . . . . 9 LYS HN . 26799 1 52 . 1 1 9 9 LYS HA H 1 3.904 0.004 . . . . . . 9 LYS HA . 26799 1 53 . 1 1 9 9 LYS HB2 H 1 1.260 0.182 . . . . . . 9 LYS HB2 . 26799 1 54 . 1 1 9 9 LYS HB3 H 1 0.964 0.013 . . . . . . 9 LYS HB3 . 26799 1 55 . 1 1 9 9 LYS HG2 H 1 0.279 0.007 . . . . . . 9 LYS HG2 . 26799 1 56 . 1 1 9 9 LYS HG3 H 1 0.066 0.004 . . . . . . 9 LYS HG3 . 26799 1 57 . 1 1 9 9 LYS HD2 H 1 1.383 0.000 . . . . . . 9 LYS HD2 . 26799 1 58 . 1 1 9 9 LYS HD3 H 1 1.061 0.004 . . . . . . 9 LYS HD3 . 26799 1 59 . 1 1 9 9 LYS HE2 H 1 2.449 0.000 . . . . . . 9 LYS HE2 . 26799 1 60 . 1 1 9 9 LYS HE3 H 1 2.360 0.000 . . . . . . 9 LYS HE3 . 26799 1 61 . 1 1 9 9 LYS HZ1 H 1 7.229 0.002 . . . . . . 9 LYS HZ2 . 26799 1 62 . 1 1 9 9 LYS HZ2 H 1 7.229 0.002 . . . . . . 9 LYS HZ2 . 26799 1 63 . 1 1 9 9 LYS HZ3 H 1 7.229 0.002 . . . . . . 9 LYS HZ2 . 26799 1 64 . 1 1 10 10 THR H H 1 7.925 0.001 . . . . . . 10 THR HN . 26799 1 65 . 1 1 10 10 THR HA H 1 4.191 0.095 . . . . . . 10 THR HA . 26799 1 66 . 1 1 10 10 THR HB H 1 3.990 0.010 . . . . . . 10 THR HB . 26799 1 67 . 1 1 10 10 THR HG21 H 1 0.927 0.005 . . . . . . 10 THR QG2 . 26799 1 68 . 1 1 10 10 THR HG22 H 1 0.927 0.005 . . . . . . 10 THR QG2 . 26799 1 69 . 1 1 10 10 THR HG23 H 1 0.927 0.005 . . . . . . 10 THR QG2 . 26799 1 70 . 1 1 11 11 WFP HA H 1 4.966 0.000 . . . . . . 11 WFP HA . 26799 1 71 . 1 1 11 11 WFP HB2 H 1 2.551 0.004 . . . . . . 11 WFP HB2 . 26799 1 72 . 1 1 11 11 WFP HZ H 1 6.505 0.000 . . . . . . 11 WFP HZ . 26799 1 73 . 1 1 11 11 WFP HN H 1 8.401 0.001 . . . . . . 11 WFP HN . 26799 1 74 . 1 1 11 11 WFP HD1 H 1 6.408 0.003 . . . . . . 11 WFP QD . 26799 1 75 . 1 1 12 12 THR H H 1 8.281 0.001 . . . . . . 12 THR HN . 26799 1 76 . 1 1 12 12 THR HA H 1 4.203 0.103 . . . . . . 12 THR HA . 26799 1 77 . 1 1 12 12 THR HB H 1 3.996 0.007 . . . . . . 12 THR HB . 26799 1 78 . 1 1 12 12 THR HG21 H 1 0.925 0.002 . . . . . . 12 THR QG2 . 26799 1 79 . 1 1 12 12 THR HG22 H 1 0.925 0.002 . . . . . . 12 THR QG2 . 26799 1 80 . 1 1 12 12 THR HG23 H 1 0.925 0.002 . . . . . . 12 THR QG2 . 26799 1 81 . 1 1 13 13 SER H H 1 8.289 0.001 . . . . . . 13 SER HN . 26799 1 82 . 1 1 13 13 SER HA H 1 4.381 0.001 . . . . . . 13 SER HA . 26799 1 83 . 1 1 13 13 SER HB2 H 1 3.691 0.004 . . . . . . 13 SER HB2 . 26799 1 84 . 1 1 14 14 CYS H H 1 8.008 0.001 . . . . . . 14 CYS HN . 26799 1 85 . 1 1 14 14 CYS HA H 1 4.245 0.000 . . . . . . 14 CYS HA . 26799 1 86 . 1 1 14 14 CYS HB2 H 1 2.987 0.003 . . . . . . 14 CYS HB2 . 26799 1 87 . 1 1 14 14 CYS HB3 H 1 2.903 0.003 . . . . . . 14 CYS HB3 . 26799 1 stop_ save_