################################### # 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 21057 _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' 1 $sample_1 isotropic 21057 1 2 '2D DQF-COSY' 1 $sample_1 isotropic 21057 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21057 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 GLY H H 1 8.30 0.01 . . . . . . 1 GLY H . 21057 1 2 . 1 1 1 1 GLY HA2 H 1 4.06 0.01 . . . . . . 1 GLY QA . 21057 1 3 . 1 1 1 1 GLY HA3 H 1 4.06 0.01 . . . . . . 1 GLY QA . 21057 1 4 . 1 1 2 2 THR H H 1 7.90 0.01 . . . . . . 2 THR H . 21057 1 5 . 1 1 2 2 THR HA H 1 4.47 0.01 . . . . . . 2 THR HA . 21057 1 6 . 1 1 2 2 THR HB H 1 4.20 0.01 . . . . . . 2 THR HB . 21057 1 7 . 1 1 2 2 THR HG21 H 1 1.20 0.01 . . . . . . 2 THR QG2 . 21057 1 8 . 1 1 2 2 THR HG22 H 1 1.20 0.01 . . . . . . 2 THR QG2 . 21057 1 9 . 1 1 2 2 THR HG23 H 1 1.20 0.01 . . . . . . 2 THR QG2 . 21057 1 10 . 1 1 3 3 CYS H H 1 8.77 0.01 . . . . . . 3 CYS H . 21057 1 11 . 1 1 3 3 CYS HA H 1 5.73 0.01 . . . . . . 3 CYS HA . 21057 1 12 . 1 1 3 3 CYS HB2 H 1 3.15 0.01 . . . . . . 3 CYS HB2 . 21057 1 13 . 1 1 3 3 CYS HB3 H 1 2.88 0.01 . . . . . . 3 CYS HB3 . 21057 1 14 . 1 1 4 4 THR H H 1 8.74 0.01 . . . . . . 4 THR H . 21057 1 15 . 1 1 4 4 THR HA H 1 4.41 0.01 . . . . . . 4 THR HA . 21057 1 16 . 1 1 4 4 THR HB H 1 4.55 0.01 . . . . . . 4 THR HB . 21057 1 17 . 1 1 4 4 THR HG21 H 1 1.40 0.01 . . . . . . 4 THR QG2 . 21057 1 18 . 1 1 4 4 THR HG22 H 1 1.40 0.01 . . . . . . 4 THR QG2 . 21057 1 19 . 1 1 4 4 THR HG23 H 1 1.40 0.01 . . . . . . 4 THR QG2 . 21057 1 20 . 1 1 5 5 ARG H H 1 8.56 0.01 . . . . . . 5 ARG H . 21057 1 21 . 1 1 5 5 ARG HA H 1 4.53 0.01 . . . . . . 5 ARG HA . 21057 1 22 . 1 1 5 5 ARG HB2 H 1 2.06 0.01 . . . . . . 5 ARG HB2 . 21057 1 23 . 1 1 5 5 ARG HD2 H 1 3.23 0.01 . . . . . . 5 ARG QD . 21057 1 24 . 1 1 5 5 ARG HD3 H 1 3.23 0.01 . . . . . . 5 ARG QD . 21057 1 25 . 1 1 5 5 ARG HG2 H 1 1.69 0.01 . . . . . . 5 ARG QG . 21057 1 26 . 1 1 5 5 ARG HG3 H 1 1.69 0.01 . . . . . . 5 ARG QG . 21057 1 27 . 1 1 6 6 SER H H 1 7.32 0.01 . . . . . . 6 SER H . 21057 1 28 . 1 1 6 6 SER HA H 1 4.41 0.01 . . . . . . 6 SER HA . 21057 1 29 . 1 1 6 6 SER HB2 H 1 3.91 0.01 . . . . . . 6 SER HB2 . 21057 1 30 . 1 1 6 6 SER HB3 H 1 3.78 0.01 . . . . . . 6 SER HB3 . 21057 1 31 . 1 1 7 7 ILE H H 1 8.23 0.01 . . . . . . 7 ILE H . 21057 1 32 . 1 1 7 7 ILE HA H 1 4.32 0.01 . . . . . . 7 ILE HA . 21057 1 33 . 1 1 7 7 ILE HB H 1 1.80 0.01 . . . . . . 7 ILE HB . 21057 1 34 . 1 1 7 7 ILE HD11 H 1 0.85 0.01 . . . . . . 7 ILE QD1 . 21057 1 35 . 1 1 7 7 ILE HD12 H 1 0.85 0.01 . . . . . . 7 ILE QD1 . 21057 1 36 . 1 1 7 7 ILE HD13 H 1 0.85 0.01 . . . . . . 7 ILE QD1 . 21057 1 37 . 1 1 7 7 ILE HG12 H 1 1.46 0.01 . . . . . . 7 ILE QG1 . 21057 1 38 . 1 1 7 7 ILE HG13 H 1 1.46 0.01 . . . . . . 7 ILE QG1 . 21057 1 39 . 1 1 7 7 ILE HG21 H 1 1.06 0.01 . . . . . . 7 ILE QG2 . 21057 1 40 . 1 1 7 7 ILE HG22 H 1 1.06 0.01 . . . . . . 7 ILE QG2 . 21057 1 41 . 1 1 7 7 ILE HG23 H 1 1.06 0.01 . . . . . . 7 ILE QG2 . 21057 1 42 . 1 1 8 8 PRO HA H 1 5.10 0.01 . . . . . . 8 PRO HA . 21057 1 43 . 1 1 8 8 PRO HB2 H 1 2.46 0.01 . . . . . . 8 PRO HB2 . 21057 1 44 . 1 1 8 8 PRO HB3 H 1 2.04 0.01 . . . . . . 8 PRO HB3 . 21057 1 45 . 1 1 8 8 PRO HD2 H 1 3.62 0.01 . . . . . . 8 PRO HD1 . 21057 1 46 . 1 1 8 8 PRO HD3 H 1 3.53 0.01 . . . . . . 8 PRO HD2 . 21057 1 47 . 1 1 8 8 PRO HG2 H 1 1.95 0.01 . . . . . . 8 PRO HG1 . 21057 1 48 . 1 1 8 8 PRO HG3 H 1 1.84 0.01 . . . . . . 8 PRO HG2 . 21057 1 49 . 1 1 9 9 PRO HA H 1 4.21 0.01 . . . . . . 9 PRO HA . 21057 1 50 . 1 1 9 9 PRO HB2 H 1 2.44 0.01 . . . . . . 9 PRO HB1 . 21057 1 51 . 1 1 9 9 PRO HB3 H 1 1.86 0.01 . . . . . . 9 PRO HB2 . 21057 1 52 . 1 1 9 9 PRO HD2 H 1 3.82 0.01 . . . . . . 9 PRO HD1 . 21057 1 53 . 1 1 9 9 PRO HD3 H 1 3.71 0.01 . . . . . . 9 PRO HD2 . 21057 1 54 . 1 1 9 9 PRO HG2 H 1 2.12 0.01 . . . . . . 9 PRO HG . 21057 1 55 . 1 1 9 9 PRO HG3 H 1 2.12 0.01 . . . . . . 9 PRO HG . 21057 1 56 . 1 1 10 10 ILE H H 1 8.23 0.01 . . . . . . 10 ILE H . 21057 1 57 . 1 1 10 10 ILE HA H 1 4.32 0.01 . . . . . . 10 ILE HA . 21057 1 58 . 1 1 10 10 ILE HB H 1 1.93 0.01 . . . . . . 10 ILE HB . 21057 1 59 . 1 1 10 10 ILE HD11 H 1 0.86 0.01 . . . . . . 10 ILE QD1 . 21057 1 60 . 1 1 10 10 ILE HD12 H 1 0.86 0.01 . . . . . . 10 ILE QD1 . 21057 1 61 . 1 1 10 10 ILE HD13 H 1 0.86 0.01 . . . . . . 10 ILE QD1 . 21057 1 62 . 1 1 10 10 ILE HG12 H 1 1.46 0.01 . . . . . . 10 ILE QG1 . 21057 1 63 . 1 1 10 10 ILE HG13 H 1 1.46 0.01 . . . . . . 10 ILE QG1 . 21057 1 64 . 1 1 10 10 ILE HG21 H 1 1.15 0.01 . . . . . . 10 ILE QG2 . 21057 1 65 . 1 1 10 10 ILE HG22 H 1 1.15 0.01 . . . . . . 10 ILE QG2 . 21057 1 66 . 1 1 10 10 ILE HG23 H 1 1.15 0.01 . . . . . . 10 ILE QG2 . 21057 1 67 . 1 1 11 11 CYS H H 1 9.07 0.01 . . . . . . 11 CYS H . 21057 1 68 . 1 1 11 11 CYS HA H 1 5.42 0.01 . . . . . . 11 CYS HA . 21057 1 69 . 1 1 11 11 CYS HB2 H 1 2.95 0.01 . . . . . . 11 CYS QB . 21057 1 70 . 1 1 11 11 CYS HB3 H 1 2.95 0.01 . . . . . . 11 CYS QB . 21057 1 71 . 1 1 12 12 ASN H H 1 8.71 0.01 . . . . . . 12 ASN H . 21057 1 72 . 1 1 12 12 ASN HA H 1 5.07 0.01 . . . . . . 12 ASN HA . 21057 1 73 . 1 1 12 12 ASN HB2 H 1 2.95 0.01 . . . . . . 12 ASN QB . 21057 1 74 . 1 1 12 12 ASN HB3 H 1 2.95 0.01 . . . . . . 12 ASN QB . 21057 1 75 . 1 1 12 12 ASN HD21 H 1 7.62 0.01 . . . . . . 12 ASN HD21 . 21057 1 76 . 1 1 12 12 ASN HD22 H 1 6.96 0.01 . . . . . . 12 ASN HD22 . 21057 1 77 . 1 1 13 13 PRO HA H 1 4.40 0.01 . . . . . . 13 PRO HA . 21057 1 78 . 1 1 13 13 PRO HB2 H 1 2.41 0.01 . . . . . . 13 PRO HB2 . 21057 1 79 . 1 1 13 13 PRO HB3 H 1 1.93 0.01 . . . . . . 13 PRO HB3 . 21057 1 80 . 1 1 13 13 PRO HD2 H 1 0.86 0.01 . . . . . . 13 PRO QD . 21057 1 81 . 1 1 13 13 PRO HD3 H 1 0.86 0.01 . . . . . . 13 PRO QD . 21057 1 82 . 1 1 13 13 PRO HG2 H 1 2.10 0.01 . . . . . . 13 PRO HG2 . 21057 1 83 . 1 1 13 13 PRO HG3 H 1 2.02 0.01 . . . . . . 13 PRO HG3 . 21057 1 84 . 1 1 14 14 ASN H H 1 8.23 0.01 . . . . . . 14 ASN H . 21057 1 85 . 1 1 14 14 ASN HA H 1 4.65 0.01 . . . . . . 14 ASN HA . 21057 1 86 . 1 1 14 14 ASN HB2 H 1 3.08 0.01 . . . . . . 14 ASN HB2 . 21057 1 87 . 1 1 14 14 ASN HB3 H 1 2.91 0.01 . . . . . . 14 ASN HB3 . 21057 1 88 . 1 1 14 14 ASN HD21 H 1 7.57 0.01 . . . . . . 14 ASN HD21 . 21057 1 89 . 1 1 14 14 ASN HD22 H 1 6.93 0.01 . . . . . . 14 ASN HD22 . 21057 1 stop_ save_