################################### # 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 25737 _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' . . . 25737 1 2 '2D 1H-1H NOESY' . . . 25737 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 DVA H1 H 1 7.6920 0.0000 . 1 . . . A 1 DVA H1 . 25737 1 2 . 1 1 1 1 DVA HA H 1 4.3028 0.0000 . 1 . . . A 1 DVA HA . 25737 1 3 . 1 1 1 1 DVA HB H 1 2.0838 0.0000 . 1 . . . A 1 DVA HB . 25737 1 4 . 1 1 1 1 DVA HG11 H 1 0.8897 0.0000 . 2 . . . A 1 DVA HG11 . 25737 1 5 . 1 1 1 1 DVA HG12 H 1 0.8897 0.0000 . 2 . . . A 1 DVA HG11 . 25737 1 6 . 1 1 1 1 DVA HG13 H 1 0.8897 0.0000 . 2 . . . A 1 DVA HG11 . 25737 1 7 . 1 1 1 1 DVA HG21 H 1 0.8897 0.0000 . 2 . . . A 1 DVA HG21 . 25737 1 8 . 1 1 1 1 DVA HG22 H 1 0.8897 0.0000 . 2 . . . A 1 DVA HG21 . 25737 1 9 . 1 1 1 1 DVA HG23 H 1 0.8897 0.0000 . 2 . . . A 1 DVA HG21 . 25737 1 10 . 1 1 2 2 4FO H H 1 8.5663 0.0000 . 1 . . . A 2 4FO H . 25737 1 11 . 1 1 2 2 4FO HA H 1 4.9649 0.0000 . 1 . . . A 2 4FO HA . 25737 1 12 . 1 1 2 2 4FO HB2 H 1 2.1357 0.0000 . 2 . . . A 2 4FO HB2 . 25737 1 13 . 1 1 2 2 4FO HB3 H 1 1.9677 0.0000 . 2 . . . A 2 4FO HB3 . 25737 1 14 . 1 1 2 2 4FO HG2 H 1 2.9075 0.0000 . 2 . . . A 2 4FO HG2 . 25737 1 15 . 1 1 2 2 4FO HG3 H 1 2.9075 0.0000 . 2 . . . A 2 4FO HG3 . 25737 1 16 . 1 1 3 3 GLY H H 1 8.4717 0.0000 . 1 . . . A 3 GLY H . 25737 1 17 . 1 1 3 3 GLY HA2 H 1 4.0584 0.0000 . 2 . . . A 3 GLY HA2 . 25737 1 18 . 1 1 3 3 GLY HA3 H 1 3.8329 0.0000 . 2 . . . A 3 GLY HA3 . 25737 1 19 . 1 1 4 4 DSN H H 1 8.1328 0.0000 . 1 . . . A 4 DSN H . 25737 1 20 . 1 1 4 4 DSN HA H 1 4.8744 0.0000 . 1 . . . A 4 DSN HA . 25737 1 21 . 1 1 4 4 DSN HB2 H 1 3.6198 0.0000 . 2 . . . A 4 DSN HB2 . 25737 1 22 . 1 1 4 4 DSN HB3 H 1 3.6120 0.0000 . 2 . . . A 4 DSN HB3 . 25737 1 23 . 1 1 5 5 DTR H H 1 8.4987 0.0000 . 1 . . . A 5 DTR H . 25737 1 24 . 1 1 5 5 DTR HA H 1 4.7534 0.0000 . 1 . . . A 5 DTR HA . 25737 1 25 . 1 1 5 5 DTR HB2 H 1 3.1382 0.0000 . 2 . . . A 5 DTR HB2 . 25737 1 26 . 1 1 5 5 DTR HB3 H 1 3.1382 0.0000 . 2 . . . A 5 DTR HB3 . 25737 1 27 . 1 1 5 5 DTR HD1 H 1 7.2406 0.0000 . 1 . . . A 5 DTR HD1 . 25737 1 28 . 1 1 5 5 DTR HE1 H 1 10.5255 0.0000 . 1 . . . A 5 DTR HE1 . 25737 1 29 . 1 1 5 5 DTR HE3 H 1 7.5066 0.0000 . 1 . . . A 5 DTR HE3 . 25737 1 30 . 1 1 5 5 DTR HH2 H 1 7.0233 0.0000 . 1 . . . A 5 DTR HH2 . 25737 1 31 . 1 1 5 5 DTR HZ2 H 1 7.3248 0.0000 . 1 . . . A 5 DTR HZ2 . 25737 1 32 . 1 1 5 5 DTR HZ3 H 1 6.9457 0.0000 . 1 . . . A 5 DTR HZ3 . 25737 1 33 . 1 1 6 6 SER H H 1 8.6298 0.0000 . 1 . . . A 6 SER H . 25737 1 34 . 1 1 6 6 SER HA H 1 3.9746 0.0000 . 1 . . . A 6 SER HA . 25737 1 35 . 1 1 6 6 SER HB2 H 1 3.7194 0.0000 . 2 . . . A 6 SER HB2 . 25737 1 36 . 1 1 6 6 SER HB3 H 1 3.5026 0.0000 . 2 . . . A 6 SER HB3 . 25737 1 37 . 1 1 7 7 DAB H H 1 8.5539 0.0000 . 1 . . . A 7 DAB H . 25737 1 38 . 1 1 7 7 DAB HA H 1 4.3101 0.0000 . 1 . . . A 7 DAB HA . 25737 1 39 . 1 1 7 7 DAB HB2 H 1 2.1493 0.0000 . 2 . . . A 7 DAB HB2 . 25737 1 40 . 1 1 7 7 DAB HB3 H 1 1.9555 0.0000 . 2 . . . A 7 DAB HB3 . 25737 1 41 . 1 1 7 7 DAB HG2 H 1 3.0052 0.0000 . 2 . . . A 7 DAB HG2 . 25737 1 42 . 1 1 7 7 DAB HG3 H 1 3.0022 0.0000 . 2 . . . A 7 DAB HG3 . 25737 1 43 . 1 1 8 8 4FO H H 1 7.8630 0.0000 . 1 . . . A 8 4FO H . 25737 1 44 . 1 1 8 8 4FO HA H 1 4.5045 0.0000 . 1 . . . A 8 4FO HA . 25737 1 45 . 1 1 8 8 4FO HB2 H 1 2.0277 0.0000 . 2 . . . A 8 4FO HB2 . 25737 1 46 . 1 1 8 8 4FO HB3 H 1 1.7892 0.0000 . 2 . . . A 8 4FO HB3 . 25737 1 47 . 1 1 8 8 4FO HG2 H 1 2.7989 0.0000 . 2 . . . A 8 4FO HG2 . 25737 1 48 . 1 1 8 8 4FO HG3 H 1 2.7989 0.0000 . 2 . . . A 8 4FO HG3 . 25737 1 49 . 1 1 9 9 PHE H H 1 7.7425 0.0000 . 1 . . . A 9 PHE H . 25737 1 50 . 1 1 9 9 PHE HA H 1 4.9177 0.0000 . 1 . . . A 9 PHE HA . 25737 1 51 . 1 1 9 9 PHE HB2 H 1 3.0638 0.0000 . 2 . . . A 9 PHE HB2 . 25737 1 52 . 1 1 9 9 PHE HB3 H 1 2.9091 0.0000 . 2 . . . A 9 PHE HB3 . 25737 1 53 . 1 1 9 9 PHE HD1 H 1 7.2050 0.0000 . 3 . . . A 9 PHE HD1 . 25737 1 54 . 1 1 9 9 PHE HD2 H 1 7.2050 0.0000 . 3 . . . A 9 PHE HD2 . 25737 1 55 . 1 1 9 9 PHE HE1 H 1 7.1367 0.0000 . 3 . . . A 9 PHE HE1 . 25737 1 56 . 1 1 9 9 PHE HE2 H 1 7.1367 0.0000 . 3 . . . A 9 PHE HE2 . 25737 1 57 . 1 1 9 9 PHE HZ H 1 7.2097 0.0000 . 1 . . . A 9 PHE HZ . 25737 1 58 . 1 1 10 10 GLU H H 1 8.4259 0.0000 . 1 . . . A 10 GLU H . 25737 1 59 . 1 1 10 10 GLU HA H 1 4.5446 0.0000 . 1 . . . A 10 GLU HA . 25737 1 60 . 1 1 10 10 GLU HB2 H 1 1.9562 0.0000 . 2 . . . A 10 GLU HB2 . 25737 1 61 . 1 1 10 10 GLU HB3 H 1 1.8170 0.0000 . 2 . . . A 10 GLU HB3 . 25737 1 62 . 1 1 10 10 GLU HG2 H 1 2.1461 0.0000 . 2 . . . A 10 GLU HG2 . 25737 1 63 . 1 1 10 10 GLU HG3 H 1 2.1453 0.0000 . 2 . . . A 10 GLU HG3 . 25737 1 64 . 1 1 11 11 VAL H H 1 8.2366 0.0000 . 1 . . . A 11 VAL H . 25737 1 65 . 1 1 11 11 VAL HA H 1 4.5546 0.0000 . 1 . . . A 11 VAL HA . 25737 1 66 . 1 1 11 11 VAL HB H 1 1.8710 0.0000 . 1 . . . A 11 VAL HB . 25737 1 67 . 1 1 11 11 VAL HG11 H 1 0.9113 0.0000 . 2 . . . A 11 VAL HG11 . 25737 1 68 . 1 1 11 11 VAL HG12 H 1 0.9113 0.0000 . 2 . . . A 11 VAL HG12 . 25737 1 69 . 1 1 11 11 VAL HG13 H 1 0.9113 0.0000 . 2 . . . A 11 VAL HG13 . 25737 1 70 . 1 1 11 11 VAL HG21 H 1 0.9113 0.0000 . 2 . . . A 11 VAL HG21 . 25737 1 71 . 1 1 11 11 VAL HG22 H 1 0.9113 0.0000 . 2 . . . A 11 VAL HG22 . 25737 1 72 . 1 1 11 11 VAL HG23 H 1 0.9113 0.0000 . 2 . . . A 11 VAL HG23 . 25737 1 73 . 1 1 12 12 28J H20 H 1 8.1417 0.0000 . 1 . . . A 12 28J H20 . 25737 1 74 . 1 1 12 12 28J H21 H 1 4.0933 0.0000 . 1 . . . A 12 28J H21 . 25737 1 75 . 1 1 12 12 28J H23 H 1 1.3059 0.0000 . 1 . . . A 12 28J H23 . 25737 1 76 . 1 1 12 12 28J H26 H 1 1.3083 0.0000 . 2 . . . A 12 28J H26 . 25737 1 77 . 1 1 13 13 ALA H H 1 7.8979 0.0000 . 1 . . . A 13 ALA H . 25737 1 78 . 1 1 13 13 ALA HA H 1 4.1341 0.0000 . 1 . . . A 13 ALA HA . 25737 1 79 . 1 1 13 13 ALA HB1 H 1 1.2873 0.0000 . 1 . . . A 13 ALA HB1 . 25737 1 80 . 1 1 13 13 ALA HB2 H 1 1.2873 0.0000 . 1 . . . A 13 ALA HB2 . 25737 1 81 . 1 1 13 13 ALA HB3 H 1 1.2873 0.0000 . 1 . . . A 13 ALA HB3 . 25737 1 stop_ save_