################################### # 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 19663 _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 TOCSY' . . . 19663 1 2 '2D 1H-1H NOESY' . . . 19663 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 2 $SPARKY . . 19663 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 H H 1 8.047 0.000 . . . . . A 1 ALA H1 . 19663 1 2 . 1 1 1 1 ALA HA H 1 3.844 0.000 . . . . . A 1 ALA HA . 19663 1 3 . 1 1 1 1 ALA HB1 H 1 1.359 0.000 . . . . . A 1 ALA HB1 . 19663 1 4 . 1 1 1 1 ALA HB2 H 1 1.359 0.000 . . . . . A 1 ALA HB2 . 19663 1 5 . 1 1 1 1 ALA HB3 H 1 1.359 0.000 . . . . . A 1 ALA HB3 . 19663 1 6 . 1 1 2 2 GLY H H 1 8.057 0.000 . . . . . A 2 GLY H . 19663 1 7 . 1 1 2 2 GLY HA2 H 1 4.098 0.000 . . . . . A 2 GLY HA2 . 19663 1 8 . 1 1 2 2 GLY HA3 H 1 4.098 0.000 . . . . . A 2 GLY HA3 . 19663 1 9 . 1 1 3 3 CYS H H 1 8.147 0.004 . . . . . A 3 CYS H . 19663 1 10 . 1 1 3 3 CYS HA H 1 4.715 0.011 . . . . . A 3 CYS HA . 19663 1 11 . 1 1 3 3 CYS HB2 H 1 3.423 0.000 . . . . . A 3 CYS HB2 . 19663 1 12 . 1 1 3 3 CYS HB3 H 1 2.954 0.000 . . . . . A 3 CYS HB3 . 19663 1 13 . 1 1 4 4 LYS H H 1 8.319 0.000 . . . . . A 4 LYS H . 19663 1 14 . 1 1 4 4 LYS HA H 1 4.428 0.004 . . . . . A 4 LYS HA . 19663 1 15 . 1 1 4 4 LYS HB2 H 1 1.875 0.010 . . . . . A 4 LYS HB2 . 19663 1 16 . 1 1 4 4 LYS HG2 H 1 1.382 0.000 . . . . . A 4 LYS HG2 . 19663 1 17 . 1 1 4 4 LYS HG3 H 1 1.564 0.002 . . . . . A 4 LYS HG3 . 19663 1 18 . 1 1 4 4 LYS HE2 H 1 2.614 0.000 . . . . . A 4 LYS HE2 . 19663 1 19 . 1 1 4 4 LYS HE3 H 1 3.200 0.000 . . . . . A 4 LYS HE3 . 19663 1 20 . 1 1 4 4 LYS HZ1 H 1 7.635 0.000 . . . . . A 4 LYS HZ1 . 19663 1 21 . 1 1 4 4 LYS HZ2 H 1 7.635 0.000 . . . . . A 4 LYS HZ2 . 19663 1 22 . 1 1 4 4 LYS HZ3 H 1 7.635 0.000 . . . . . A 4 LYS HZ3 . 19663 1 23 . 1 1 5 5 ASN H H 1 8.203 0.005 . . . . . A 5 ASN H . 19663 1 24 . 1 1 5 5 ASN HA H 1 4.803 0.003 . . . . . A 5 ASN HA . 19663 1 25 . 1 1 5 5 ASN HB2 H 1 2.902 0.008 . . . . . A 5 ASN HB2 . 19663 1 26 . 1 1 5 5 ASN HB3 H 1 2.432 0.000 . . . . . A 5 ASN HB3 . 19663 1 27 . 1 1 6 6 PHE H H 1 8.461 0.000 . . . . . . 6 PHE NH . 19663 1 28 . 1 1 6 6 PHE HA H 1 4.708 0.001 . . . . . A 6 PHE HA . 19663 1 29 . 1 1 6 6 PHE HB2 H 1 2.918 0.000 . . . . . . 6 PHE HB2 . 19663 1 30 . 1 1 6 6 PHE HB3 H 1 2.671 0.000 . . . . . . 6 PHE HB3 . 19663 1 31 . 1 1 7 7 PHE H H 1 8.458 0.000 . . . . . . 7 PHE NH . 19663 1 32 . 1 1 7 7 PHE HA H 1 4.817 0.000 . . . . . A 7 PHE HA . 19663 1 33 . 1 1 7 7 PHE HB2 H 1 2.900 0.000 . . . . . . 7 PHE HB2 . 19663 1 34 . 1 1 7 7 PHE HB3 H 1 2.671 0.000 . . . . . . 7 PHE HB3 . 19663 1 35 . 1 1 8 8 TRP H H 1 8.053 0.000 . . . . . A 8 TRP H . 19663 1 36 . 1 1 8 8 TRP HA H 1 4.551 0.001 . . . . . A 8 TRP HA . 19663 1 37 . 1 1 8 8 TRP HB2 H 1 2.923 0.012 . . . . . A 8 TRP HB2 . 19663 1 38 . 1 1 8 8 TRP HB3 H 1 3.017 0.002 . . . . . A 8 TRP HB3 . 19663 1 39 . 1 1 8 8 TRP HD1 H 1 7.365 0.008 . . . . . A 8 TRP HD1 . 19663 1 40 . 1 1 8 8 TRP HE1 H 1 10.197 0.000 . . . . . A 8 TRP HE1 . 19663 1 41 . 1 1 8 8 TRP HE3 H 1 7.237 0.006 . . . . . A 8 TRP HE3 . 19663 1 42 . 1 1 8 8 TRP HZ2 H 1 7.495 0.004 . . . . . A 8 TRP HZ2 . 19663 1 43 . 1 1 8 8 TRP HZ3 H 1 7.548 0.001 . . . . . A 8 TRP HZ3 . 19663 1 44 . 1 1 8 8 TRP HH2 H 1 6.953 0.001 . . . . . A 8 TRP HH2 . 19663 1 45 . 1 1 9 9 LYS H H 1 7.754 0.000 . . . . . A 9 LYS H . 19663 1 46 . 1 1 9 9 LYS HA H 1 4.394 0.000 . . . . . A 9 LYS HA . 19663 1 47 . 1 1 9 9 LYS HB2 H 1 1.766 0.010 . . . . . A 9 LYS HB2 . 19663 1 48 . 1 1 9 9 LYS HG2 H 1 1.471 0.000 . . . . . A 9 LYS HG2 . 19663 1 49 . 1 1 9 9 LYS HG3 H 1 1.335 0.005 . . . . . A 9 LYS HG3 . 19663 1 50 . 1 1 9 9 LYS HE2 H 1 2.751 0.000 . . . . . A 9 LYS HE2 . 19663 1 51 . 1 1 9 9 LYS HE3 H 1 2.751 0.000 . . . . . A 9 LYS HE3 . 19663 1 52 . 1 1 10 10 THR H H 1 7.853 0.004 . . . . . A 10 THR H . 19663 1 53 . 1 1 10 10 THR HA H 1 4.421 0.000 . . . . . A 10 THR HA . 19663 1 54 . 1 1 10 10 THR HB H 1 4.300 0.000 . . . . . A 10 THR HB . 19663 1 55 . 1 1 10 10 THR HG21 H 1 1.247 0.003 . . . . . A 10 THR HG21 . 19663 1 56 . 1 1 10 10 THR HG22 H 1 1.247 0.003 . . . . . A 10 THR HG22 . 19663 1 57 . 1 1 10 10 THR HG23 H 1 1.247 0.003 . . . . . A 10 THR HG23 . 19663 1 58 . 1 1 11 11 PHE H H 1 8.048 0.000 . . . . . . 11 PHE NH . 19663 1 59 . 1 1 11 11 PHE HA H 1 4.552 0.004 . . . . . A 11 PHE HA . 19663 1 60 . 1 1 11 11 PHE HB2 H 1 3.145 0.003 . . . . . . 11 PHE HB2 . 19663 1 61 . 1 1 11 11 PHE HB3 H 1 2.829 0.000 . . . . . . 11 PHE HB3 . 19663 1 62 . 1 1 12 12 THR H H 1 8.047 0.004 . . . . . A 12 THR H . 19663 1 63 . 1 1 12 12 THR HA H 1 4.610 0.000 . . . . . A 12 THR HA . 19663 1 64 . 1 1 12 12 THR HB H 1 4.390 0.000 . . . . . A 12 THR HB . 19663 1 65 . 1 1 12 12 THR HG21 H 1 1.347 0.001 . . . . . A 12 THR HG21 . 19663 1 66 . 1 1 12 12 THR HG22 H 1 1.347 0.001 . . . . . A 12 THR HG22 . 19663 1 67 . 1 1 12 12 THR HG23 H 1 1.347 0.001 . . . . . A 12 THR HG23 . 19663 1 68 . 1 1 13 13 SER H H 1 7.633 0.004 . . . . . A 13 SER H . 19663 1 69 . 1 1 13 13 SER HA H 1 4.726 0.004 . . . . . A 13 SER HA . 19663 1 70 . 1 1 13 13 SER HB2 H 1 3.423 0.001 . . . . . A 13 SER HB2 . 19663 1 71 . 1 1 14 14 CYS H H 1 8.112 0.015 . . . . . A 14 CYS H . 19663 1 72 . 1 1 14 14 CYS HA H 1 4.812 0.003 . . . . . A 14 CYS HA . 19663 1 73 . 1 1 14 14 CYS HB2 H 1 3.362 0.000 . . . . . A 14 CYS HB2 . 19663 1 74 . 1 1 14 14 CYS HB3 H 1 3.245 0.003 . . . . . A 14 CYS HB3 . 19663 1 stop_ save_