################################### # 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 25112 _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 2 '2D 1H-1H TOCSY' . . . 25112 1 3 '2D 1H-1H NOESY' . . . 25112 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 LYS HA H 1 4.100 0.02 . 1 . . . A 1 LYS HA . 25112 1 2 . 1 1 1 1 LYS HB2 H 1 1.970 0.02 . 1 . . . A 1 LYS HB2 . 25112 1 3 . 1 1 1 1 LYS HB3 H 1 1.970 0.02 . 1 . . . A 1 LYS HB3 . 25112 1 4 . 1 1 1 1 LYS HG2 H 1 1.510 0.02 . 1 . . . A 1 LYS HG2 . 25112 1 5 . 1 1 1 1 LYS HG3 H 1 1.510 0.02 . 1 . . . A 1 LYS HG3 . 25112 1 6 . 1 1 1 1 LYS HD2 H 1 1.770 0.02 . 1 . . . A 1 LYS HD2 . 25112 1 7 . 1 1 1 1 LYS HD3 H 1 1.770 0.02 . 1 . . . A 1 LYS HD3 . 25112 1 8 . 1 1 1 1 LYS HE2 H 1 3.000 0.02 . 1 . . . A 1 LYS HE2 . 25112 1 9 . 1 1 1 1 LYS HE3 H 1 3.000 0.02 . 1 . . . A 1 LYS HE3 . 25112 1 10 . 1 1 2 2 ASN H H 1 8.930 0.02 . 1 . . . A 2 ASN H . 25112 1 11 . 1 1 2 2 ASN HA H 1 4.840 0.02 . 1 . . . A 2 ASN HA . 25112 1 12 . 1 1 2 2 ASN HB2 H 1 2.830 0.02 . 2 . . . A 2 ASN HB2 . 25112 1 13 . 1 1 2 2 ASN HB3 H 1 2.700 0.02 . 2 . . . A 2 ASN HB3 . 25112 1 14 . 1 1 2 2 ASN HD21 H 1 7.450 0.02 . 2 . . . A 2 ASN HD21 . 25112 1 15 . 1 1 2 2 ASN HD22 H 1 6.850 0.02 . 2 . . . A 2 ASN HD22 . 25112 1 16 . 1 1 3 3 SER H H 1 8.450 0.02 . 1 . . . A 3 SER H . 25112 1 17 . 1 1 3 3 SER HA H 1 4.480 0.02 . 1 . . . A 3 SER HA . 25112 1 18 . 1 1 3 3 SER HB2 H 1 3.850 0.02 . 2 . . . A 3 SER HB2 . 25112 1 19 . 1 1 3 3 SER HB3 H 1 3.900 0.02 . 2 . . . A 3 SER HB3 . 25112 1 20 . 1 1 4 4 PHE H H 1 8.260 0.02 . 1 . . . A 4 PHE H . 25112 1 21 . 1 1 4 4 PHE HA H 1 4.750 0.02 . 1 . . . A 4 PHE HA . 25112 1 22 . 1 1 4 4 PHE HB2 H 1 3.240 0.02 . 2 . . . A 4 PHE HB2 . 25112 1 23 . 1 1 4 4 PHE HB3 H 1 3.120 0.02 . 2 . . . A 4 PHE HB3 . 25112 1 24 . 1 1 4 4 PHE HD1 H 1 7.300 0.02 . 1 . . . A 4 PHE HD1 . 25112 1 25 . 1 1 4 4 PHE HD2 H 1 7.300 0.02 . 1 . . . A 4 PHE HD2 . 25112 1 26 . 1 1 4 4 PHE HE1 H 1 7.400 0.02 . 1 . . . A 4 PHE HE1 . 25112 1 27 . 1 1 4 4 PHE HE2 H 1 7.400 0.02 . 1 . . . A 4 PHE HE2 . 25112 1 28 . 1 1 5 5 SER H H 1 8.140 0.02 . 1 . . . A 5 SER H . 25112 1 29 . 1 1 5 5 SER HA H 1 4.520 0.02 . 1 . . . A 5 SER HA . 25112 1 30 . 1 1 5 5 SER HB2 H 1 3.870 0.02 . 2 . . . A 5 SER HB2 . 25112 1 31 . 1 1 5 5 SER HB3 H 1 3.920 0.02 . 2 . . . A 5 SER HB3 . 25112 1 32 . 1 1 6 6 LEU H H 1 8.240 0.02 . 1 . . . A 6 LEU H . 25112 1 33 . 1 1 6 6 LEU HA H 1 4.390 0.02 . 1 . . . A 6 LEU HA . 25112 1 34 . 1 1 6 6 LEU HB2 H 1 1.730 0.02 . 1 . . . A 6 LEU HB2 . 25112 1 35 . 1 1 6 6 LEU HB3 H 1 1.730 0.02 . 1 . . . A 6 LEU HB3 . 25112 1 36 . 1 1 6 6 LEU HD11 H 1 0.990 0.02 . 1 . . . A 6 LEU HD11 . 25112 1 37 . 1 1 6 6 LEU HD12 H 1 0.990 0.02 . 1 . . . A 6 LEU HD12 . 25112 1 38 . 1 1 6 6 LEU HD13 H 1 0.990 0.02 . 1 . . . A 6 LEU HD13 . 25112 1 39 . 1 1 6 6 LEU HD21 H 1 0.990 0.02 . 1 . . . A 6 LEU HD21 . 25112 1 40 . 1 1 6 6 LEU HD22 H 1 0.990 0.02 . 1 . . . A 6 LEU HD22 . 25112 1 41 . 1 1 6 6 LEU HD23 H 1 0.990 0.02 . 1 . . . A 6 LEU HD23 . 25112 1 42 . 1 1 7 7 GLY H H 1 8.410 0.02 . 1 . . . A 7 GLY H . 25112 1 43 . 1 1 7 7 GLY HA2 H 1 4.000 0.02 . 1 . . . A 7 GLY HA2 . 25112 1 44 . 1 1 7 7 GLY HA3 H 1 4.000 0.02 . 1 . . . A 7 GLY HA3 . 25112 1 45 . 1 1 8 8 GLU H H 1 8.070 0.02 . 1 . . . A 8 GLU H . 25112 1 46 . 1 1 8 8 GLU HA H 1 4.430 0.02 . 1 . . . A 8 GLU HA . 25112 1 47 . 1 1 8 8 GLU HB2 H 1 2.160 0.02 . 2 . . . A 8 GLU HB2 . 25112 1 48 . 1 1 8 8 GLU HB3 H 1 2.040 0.02 . 2 . . . A 8 GLU HB3 . 25112 1 49 . 1 1 8 8 GLU HG2 H 1 2.450 0.02 . 2 . . . A 8 GLU HG2 . 25112 1 50 . 1 1 8 8 GLU HG3 H 1 2.470 0.02 . 2 . . . A 8 GLU HG3 . 25112 1 51 . 1 1 9 9 ASN H H 1 8.480 0.02 . 1 . . . A 9 ASN H . 25112 1 52 . 1 1 9 9 ASN HA H 1 5.040 0.02 . 1 . . . A 9 ASN HA . 25112 1 53 . 1 1 9 9 ASN HB2 H 1 2.970 0.02 . 2 . . . A 9 ASN HB2 . 25112 1 54 . 1 1 9 9 ASN HB3 H 1 2.810 0.02 . 2 . . . A 9 ASN HB3 . 25112 1 55 . 1 1 9 9 ASN HD21 H 1 7.590 0.02 . 2 . . . A 9 ASN HD21 . 25112 1 56 . 1 1 9 9 ASN HD22 H 1 6.910 0.02 . 2 . . . A 9 ASN HD22 . 25112 1 57 . 1 1 10 10 PRO HA H 1 4.440 0.02 . 1 . . . A 10 PRO HA . 25112 1 58 . 1 1 10 10 PRO HB2 H 1 2.300 0.02 . 1 . . . A 10 PRO HB2 . 25112 1 59 . 1 1 10 10 PRO HB3 H 1 2.300 0.02 . 1 . . . A 10 PRO HB3 . 25112 1 60 . 1 1 10 10 PRO HG2 H 1 2.030 0.02 . 1 . . . A 10 PRO HG2 . 25112 1 61 . 1 1 10 10 PRO HG3 H 1 2.030 0.02 . 1 . . . A 10 PRO HG3 . 25112 1 62 . 1 1 10 10 PRO HD2 H 1 3.680 0.02 . 2 . . . A 10 PRO HD2 . 25112 1 63 . 1 1 10 10 PRO HD3 H 1 3.650 0.02 . 2 . . . A 10 PRO HD3 . 25112 1 64 . 1 1 11 11 ASN H H 1 8.290 0.02 . 1 . . . A 11 ASN H . 25112 1 65 . 1 1 11 11 ASN HA H 1 4.760 0.02 . 1 . . . A 11 ASN HA . 25112 1 66 . 1 1 11 11 ASN HB2 H 1 2.770 0.02 . 2 . . . A 11 ASN HB2 . 25112 1 67 . 1 1 11 11 ASN HB3 H 1 2.920 0.02 . 2 . . . A 11 ASN HB3 . 25112 1 68 . 1 1 11 11 ASN HD21 H 1 7.620 0.02 . 2 . . . A 11 ASN HD21 . 25112 1 69 . 1 1 11 11 ASN HD22 H 1 6.810 0.02 . 2 . . . A 11 ASN HD22 . 25112 1 70 . 1 1 12 12 ALA H H 1 7.910 0.02 . 1 . . . A 12 ALA H . 25112 1 71 . 1 1 12 12 ALA HA H 1 4.360 0.02 . 1 . . . A 12 ALA HA . 25112 1 72 . 1 1 12 12 ALA HB1 H 1 1.460 0.02 . 1 . . . A 12 ALA HB1 . 25112 1 73 . 1 1 12 12 ALA HB2 H 1 1.460 0.02 . 1 . . . A 12 ALA HB2 . 25112 1 74 . 1 1 12 12 ALA HB3 H 1 1.460 0.02 . 1 . . . A 12 ALA HB3 . 25112 1 75 . 1 1 13 13 ASN H H 1 8.290 0.02 . 1 . . . A 13 ASN H . 25112 1 76 . 1 1 13 13 ASN HA H 1 5.060 0.02 . 1 . . . A 13 ASN HA . 25112 1 77 . 1 1 13 13 ASN HB2 H 1 2.770 0.02 . 2 . . . A 13 ASN HB2 . 25112 1 78 . 1 1 13 13 ASN HB3 H 1 2.930 0.02 . 2 . . . A 13 ASN HB3 . 25112 1 79 . 1 1 13 13 ASN HD21 H 1 7.590 0.02 . 2 . . . A 13 ASN HD21 . 25112 1 80 . 1 1 13 13 ASN HD22 H 1 6.650 0.02 . 2 . . . A 13 ASN HD22 . 25112 1 81 . 1 1 14 14 PRO HA H 1 4.550 0.02 . 1 . . . A 14 PRO HA . 25112 1 82 . 1 1 14 14 PRO HB2 H 1 2.450 0.02 . 1 . . . A 14 PRO HB2 . 25112 1 83 . 1 1 14 14 PRO HB3 H 1 2.450 0.02 . 1 . . . A 14 PRO HB3 . 25112 1 84 . 1 1 14 14 PRO HG2 H 1 2.030 0.02 . 1 . . . A 14 PRO HG2 . 25112 1 85 . 1 1 14 14 PRO HG3 H 1 2.030 0.02 . 1 . . . A 14 PRO HG3 . 25112 1 86 . 1 1 14 14 PRO HD2 H 1 3.680 0.02 . 2 . . . A 14 PRO HD2 . 25112 1 87 . 1 1 14 14 PRO HD3 H 1 3.650 0.02 . 2 . . . A 14 PRO HD3 . 25112 1 stop_ save_