################################### # 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 21018 _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 DQF-COSY' . . . 21018 1 2 '2D 1H-1H TOCSY' . . . 21018 1 3 '2D 1H-1H NOESY' . . . 21018 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 ACE H1 H 1 2.006 0.002 . 1 . . . . 0 ACE HC1 . 21018 1 2 . 1 1 1 1 ACE H2 H 1 2.006 0.002 . 1 . . . . 0 ACE HC2 . 21018 1 3 . 1 1 1 1 ACE H3 H 1 2.006 0.002 . 1 . . . . 0 ACE HC3 . 21018 1 4 . 1 1 2 2 ILE H H 1 8.162 0.001 . 1 . . . . 1 ILE HN . 21018 1 5 . 1 1 2 2 ILE HA H 1 4.099 0.003 . 1 . . . . 1 ILE HA . 21018 1 6 . 1 1 2 2 ILE HB H 1 1.794 0.002 . 1 . . . . 1 ILE HB . 21018 1 7 . 1 1 2 2 ILE HG13 H 1 1.172 0.001 . 2 . . . . 1 ILE HG13 . 21018 1 8 . 1 1 2 2 ILE HG12 H 1 1.432 0.001 . 2 . . . . 1 ILE HG12 . 21018 1 9 . 1 1 2 2 ILE HD11 H 1 0.843 0.002 . 1 . . . . 1 ILE HD11 . 21018 1 10 . 1 1 2 2 ILE HD12 H 1 0.843 0.002 . 1 . . . . 1 ILE HD12 . 21018 1 11 . 1 1 2 2 ILE HD13 H 1 0.843 0.002 . 1 . . . . 1 ILE HD13 . 21018 1 12 . 1 1 2 2 ILE HG21 H 1 0.881 0.003 . 1 . . . . 1 ILE HG21 . 21018 1 13 . 1 1 2 2 ILE HG22 H 1 0.881 0.003 . 1 . . . . 1 ILE HG22 . 21018 1 14 . 1 1 2 2 ILE HG23 H 1 0.881 0.003 . 1 . . . . 1 ILE HG23 . 21018 1 15 . 1 1 3 3 CYS HA H 1 4.658 0.001 . 1 . . . . 2 CYS HA . 21018 1 16 . 1 1 3 3 CYS H H 1 8.209 0.001 . 1 . . . . 2 CYS HN . 21018 1 17 . 1 1 3 3 CYS HB3 H 1 2.852 0.001 . 1 . . . . 2 CYS HB3 . 21018 1 18 . 1 1 3 3 CYS HB2 H 1 2.852 0.001 . 1 . . . . 2 CYS HB2 . 21018 1 19 . 1 1 4 4 VAL HA H 1 4.127 0.001 . 1 . . . . 3 VAL HA . 21018 1 20 . 1 1 4 4 VAL H H 1 8.389 0.002 . 1 . . . . 3 VAL HN . 21018 1 21 . 1 1 4 4 VAL HB H 1 1.925 0 . 1 . . . . 3 VAL HB . 21018 1 22 . 1 1 4 4 VAL HG21 H 1 0.819 0 . 2 . . . . 3 VAL HG21 . 21018 1 23 . 1 1 4 4 VAL HG22 H 1 0.819 0 . 2 . . . . 3 VAL HG22 . 21018 1 24 . 1 1 4 4 VAL HG23 H 1 0.819 0 . 2 . . . . 3 VAL HG23 . 21018 1 25 . 1 1 4 4 VAL HG11 H 1 0.852 0.002 . 2 . . . . 3 VAL HG11 . 21018 1 26 . 1 1 4 4 VAL HG12 H 1 0.852 0.002 . 2 . . . . 3 VAL HG12 . 21018 1 27 . 1 1 4 4 VAL HG13 H 1 0.852 0.002 . 2 . . . . 3 VAL HG13 . 21018 1 28 . 1 1 5 5 TRM HA H 1 4.402 0.084 . 1 . . . . 4 TRM HA . 21018 1 29 . 1 1 5 5 TRM HM1 H 1 7.841 0.002 . 1 . . . . 4 TRM HM1 . 21018 1 30 . 1 1 5 5 TRM HM2 H 1 7.841 0.002 . 1 . . . . 4 TRM HM2 . 21018 1 31 . 1 1 5 5 TRM HM3 H 1 7.841 0.002 . 1 . . . . 4 TRM HM3 . 21018 1 32 . 1 1 5 5 TRM HB3 H 1 3.101 0.037 . 2 . . . . 4 TRM HB3 . 21018 1 33 . 1 1 5 5 TRM HD1 H 1 7.04 0 . 1 . . . . 4 TRM HD1 . 21018 1 34 . 1 1 5 5 TRM HB2 H 1 3.097 0.04 . 2 . . . . 4 TRM HB2 . 21018 1 35 . 1 1 5 5 TRM H H 1 8.41 0.001 . 1 . . . . 4 TRM HN . 21018 1 36 . 1 1 5 5 TRM HZ2 H 1 7.266 . . 1 . . . . 4 TRM HZ2 . 21018 1 37 . 1 1 5 5 TRM HZ3 H 1 6.864 0.002 . 1 . . . . 4 TRM HZ3 . 21018 1 38 . 1 1 5 5 TRM HE3 H 1 7.285 . . 1 . . . . 4 TRM HE3 . 21018 1 39 . 1 1 5 5 TRM HH2 H 1 6.92 0.003 . 1 . . . . 4 TRM HH2 . 21018 1 40 . 1 1 6 6 GLN HE22 H 1 7.144 0.001 . 1 . . . . 5 GLN HE22 . 21018 1 41 . 1 1 6 6 GLN HE21 H 1 6.571 0.003 . 1 . . . . 5 GLN HE21 . 21018 1 42 . 1 1 6 6 GLN HA H 1 4.305 0.002 . 1 . . . . 5 GLN HA . 21018 1 43 . 1 1 6 6 GLN H H 1 8.326 0.001 . 1 . . . . 5 GLN HN . 21018 1 44 . 1 1 6 6 GLN HB3 H 1 1.773 0.001 . 2 . . . . 5 GLN HB3 . 21018 1 45 . 1 1 6 6 GLN HG3 H 1 2.131 0.003 . 2 . . . . 5 GLN HG3 . 21018 1 46 . 1 1 6 6 GLN HG2 H 1 2.063 0.002 . 2 . . . . 5 GLN HG2 . 21018 1 47 . 1 1 6 6 GLN HB2 H 1 1.773 0.001 . 2 . . . . 5 GLN HB2 . 21018 1 48 . 1 1 7 7 ASP H H 1 8.448 0.002 . 1 . . . . 6 ASP HN . 21018 1 49 . 1 1 7 7 ASP HA H 1 4.639 0.001 . 1 . . . . 6 ASP HA . 21018 1 50 . 1 1 7 7 ASP HB2 H 1 2.698 0.002 . 1 . . . . 6 ASP HB2 . 21018 1 51 . 1 1 7 7 ASP HB3 H 1 2.698 0.002 . 1 . . . . 6 ASP HB3 . 21018 1 52 . 1 1 8 8 TRP H H 1 7.569 0.002 . 1 . . . . 7 TRP HN . 21018 1 53 . 1 1 8 8 TRP HA H 1 5.189 0.002 . 1 . . . . 7 TRP HA . 21018 1 54 . 1 1 8 8 TRP HE1 H 1 10.181 0.001 . 1 . . . . 7 TRP HE1 . 21018 1 55 . 1 1 8 8 TRP HD1 H 1 7.266 0.002 . 1 . . . . 7 TRP HD1 . 21018 1 56 . 1 1 8 8 TRP HE3 H 1 7.51 0.003 . 1 . . . . 7 TRP HE3 . 21018 1 57 . 1 1 8 8 TRP HB3 H 1 3.252 0.01 . 1 . . . . 7 TRP HB3 . 21018 1 58 . 1 1 8 8 TRP HB2 H 1 3.252 0.01 . 1 . . . . 7 TRP HB2 . 21018 1 59 . 1 1 8 8 TRP HZ3 H 1 7.156 0.003 . 1 . . . . 7 TRP HZ3 . 21018 1 60 . 1 1 8 8 TRP HZ2 H 1 7.455 0 . 1 . . . . 7 TRP HZ2 . 21018 1 61 . 1 1 8 8 TRP HH2 H 1 7.219 0.002 . 1 . . . . 7 TRP HH2 . 21018 1 62 . 1 1 9 9 SAR HA3 H 1 3.582 0.01 . 1 . . . . 8 SAR HA3 . 21018 1 63 . 1 1 9 9 SAR HA2 H 1 3.582 0.01 . 1 . . . . 8 SAR HA2 . 21018 1 64 . 1 1 9 9 SAR HN1 H 1 4.232 0.002 . 1 . . . . 8 SAR HN1 . 21018 1 65 . 1 1 9 9 SAR HN2 H 1 4.232 0.002 . 1 . . . . 8 SAR HN2 . 21018 1 66 . 1 1 9 9 SAR HN3 H 1 4.232 0.002 . 1 . . . . 8 SAR HN3 . 21018 1 67 . 1 1 10 10 ALA HA H 1 4.192 0.003 . 1 . . . . 9 ALA HA . 21018 1 68 . 1 1 10 10 ALA H H 1 8.229 0.001 . 1 . . . . 9 ALA HN . 21018 1 69 . 1 1 10 10 ALA HB1 H 1 1.252 0 . 1 . . . . 9 ALA HB1 . 21018 1 70 . 1 1 10 10 ALA HB2 H 1 1.252 0 . 1 . . . . 9 ALA HB2 . 21018 1 71 . 1 1 10 10 ALA HB3 H 1 1.252 0 . 1 . . . . 9 ALA HB3 . 21018 1 72 . 1 1 11 11 HIS H H 1 8.383 0.002 . 1 . . . . 10 HIS HN . 21018 1 73 . 1 1 11 11 HIS HA H 1 4.432 0.028 . 1 . . . . 10 HIS HA . 21018 1 74 . 1 1 11 11 HIS HB3 H 1 2.573 0.002 . 2 . . . . 10 HIS HB3 . 21018 1 75 . 1 1 11 11 HIS HB2 H 1 2.699 0.001 . 2 . . . . 10 HIS HB2 . 21018 1 76 . 1 1 11 11 HIS HD2 H 1 7.292 0.001 . 1 . . . . 10 HIS HD2 . 21018 1 77 . 1 1 12 12 ARG HH11 H 1 6.265 0.081 . 1 . . . . 11 ARG HH11 . 21018 1 78 . 1 1 12 12 ARG HH12 H 1 6.725 0.048 . 1 . . . . 11 ARG HH12 . 21018 1 79 . 1 1 12 12 ARG H H 1 8.018 0.002 . 1 . . . . 11 ARG HN . 21018 1 80 . 1 1 12 12 ARG HA H 1 4.502 0.002 . 1 . . . . 11 ARG HA . 21018 1 81 . 1 1 12 12 ARG HG3 H 1 1.423 0.003 . 2 . . . . 11 ARG HG3 . 21018 1 82 . 1 1 12 12 ARG HG2 H 1 1.475 0.002 . 2 . . . . 11 ARG HG2 . 21018 1 83 . 1 1 12 12 ARG HB3 H 1 1.701 0.001 . 2 . . . . 11 ARG HB3 . 21018 1 84 . 1 1 12 12 ARG HB2 H 1 1.628 0.003 . 2 . . . . 11 ARG HB2 . 21018 1 85 . 1 1 12 12 ARG HD3 H 1 3.039 0.003 . 1 . . . . 11 ARG HD3 . 21018 1 86 . 1 1 12 12 ARG HE H 1 7.12 0.002 . 1 . . . . 11 ARG HE . 21018 1 87 . 1 1 12 12 ARG HD2 H 1 3.039 0.003 . 1 . . . . 11 ARG HD2 . 21018 1 88 . 1 1 13 13 CYS HA H 1 4.378 0.003 . 1 . . . . 12 CYS HA . 21018 1 89 . 1 1 13 13 CYS H H 1 8.464 0.002 . 1 . . . . 12 CYS HN . 21018 1 90 . 1 1 13 13 CYS HB3 H 1 2.69 0.001 . 1 . . . . 12 CYS HB3 . 21018 1 91 . 1 1 13 13 CYS HB2 H 1 2.69 0.001 . 1 . . . . 12 CYS HB2 . 21018 1 92 . 1 1 14 14 ILE HA H 1 4.146 0.003 . 1 . . . . 13 ILE HA . 21018 1 93 . 1 1 14 14 ILE H H 1 8.439 0.001 . 1 . . . . 13 ILE HN . 21018 1 94 . 1 1 14 14 ILE HD11 H 1 0.802 0.002 . 1 . . . . 13 ILE HD11 . 21018 1 95 . 1 1 14 14 ILE HD12 H 1 0.802 0.002 . 1 . . . . 13 ILE HD12 . 21018 1 96 . 1 1 14 14 ILE HD13 H 1 0.802 0.002 . 1 . . . . 13 ILE HD13 . 21018 1 97 . 1 1 14 14 ILE HG21 H 1 0.894 0.004 . 1 . . . . 13 ILE HG21 . 21018 1 98 . 1 1 14 14 ILE HG22 H 1 0.894 0.004 . 1 . . . . 13 ILE HG22 . 21018 1 99 . 1 1 14 14 ILE HG23 H 1 0.894 0.004 . 1 . . . . 13 ILE HG23 . 21018 1 100 . 1 1 14 14 ILE HG13 H 1 1.131 0.004 . 2 . . . . 13 ILE HG13 . 21018 1 101 . 1 1 14 14 ILE HG12 H 1 1.429 0.004 . 2 . . . . 13 ILE HG12 . 21018 1 102 . 1 1 14 14 ILE HB H 1 1.813 0.002 . 1 . . . . 13 ILE HB . 21018 1 stop_ save_