################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34470 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 NOESY' . . . 34470 1 2 '2D 1H-1H TOCSY' . . . 34470 1 3 '2D 1H-13C HSQC' . . . 34470 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 TRP H H 1 7.71 0.00 . 1 . . . . A 1 TRP H1 . 34470 1 2 . 1 . 1 1 1 TRP HA H 1 4.58 0.00 . 1 . . . . A 1 TRP HA . 34470 1 3 . 1 . 1 1 1 TRP HB2 H 1 3.06 0.00 . . . . . . A 1 TRP HB2 . 34470 1 4 . 1 . 1 1 1 TRP HD1 H 1 7.15 0.00 . 1 . . . . A 1 TRP HD1 . 34470 1 5 . 1 . 1 1 1 TRP HE1 H 1 10.06 0.00 . 1 . . . . A 1 TRP HE1 . 34470 1 6 . 1 . 1 1 1 TRP HE3 H 1 7.62 0.00 . 1 . . . . A 1 TRP HE3 . 34470 1 7 . 1 . 1 1 1 TRP HZ2 H 1 7.18 0.00 . 1 . . . . A 1 TRP HZ2 . 34470 1 8 . 1 . 1 1 1 TRP HZ3 H 1 7.48 0.00 . 1 . . . . A 1 TRP HZ3 . 34470 1 9 . 1 . 1 1 1 TRP HH2 H 1 7.24 0.00 . 1 . . . . A 1 TRP HH2 . 34470 1 10 . 1 . 1 1 1 TRP CA C 13 59.22 0.00 . 1 . . . . A 1 TRP CA . 34470 1 11 . 1 . 1 1 1 TRP CB C 13 28.97 0.00 . 1 . . . . A 1 TRP CB . 34470 1 12 . 1 . 1 1 1 TRP CD1 C 13 122.21 0.00 . 1 . . . . A 1 TRP CD1 . 34470 1 13 . 1 . 1 1 1 TRP CE3 C 13 121.06 0.00 . 1 . . . . A 1 TRP CE3 . 34470 1 14 . 1 . 1 1 1 TRP CZ2 C 13 121.94 0.00 . 1 . . . . A 1 TRP CZ2 . 34470 1 15 . 1 . 1 1 1 TRP CZ3 C 13 114.73 0.00 . 1 . . . . A 1 TRP CZ3 . 34470 1 16 . 1 . 1 1 1 TRP CH2 C 13 124.66 0.00 . 1 . . . . A 1 TRP CH2 . 34470 1 17 . 1 . 1 2 2 DTR H H 1 7.85 0.00 . 1 . . . . A 2 DTR H . 34470 1 18 . 1 . 1 2 2 DTR CA C 13 56.89 0.00 . 1 . . . . A 2 DTR CA . 34470 1 19 . 1 . 1 2 2 DTR CB C 13 28.97 0.00 . 1 . . . . A 2 DTR CB . 34470 1 20 . 1 . 1 2 2 DTR CD1 C 13 127.38 0.00 . 1 . . . . A 2 DTR CD1 . 34470 1 21 . 1 . 1 2 2 DTR CE3 C 13 120.90 0.00 . 1 . . . . A 2 DTR CE3 . 34470 1 22 . 1 . 1 2 2 DTR CH2 C 13 124.66 0.00 . 1 . . . . A 2 DTR CH2 . 34470 1 23 . 1 . 1 2 2 DTR CZ2 C 13 121.91 0.00 . 1 . . . . A 2 DTR CZ2 . 34470 1 24 . 1 . 1 2 2 DTR CZ3 C 13 114.69 0.00 . 1 . . . . A 2 DTR CZ3 . 34470 1 25 . 1 . 1 2 2 DTR HA H 1 4.60 0.00 . 1 . . . . A 2 DTR HA . 34470 1 26 . 1 . 1 2 2 DTR HB2 H 1 3.09 0.00 . . . . . . A 2 DTR HB2 . 34470 1 27 . 1 . 1 2 2 DTR HB3 H 1 3.32 0.00 . . . . . . A 2 DTR HB3 . 34470 1 28 . 1 . 1 2 2 DTR HD1 H 1 7.09 0.00 . 1 . . . . A 2 DTR HD1 . 34470 1 29 . 1 . 1 2 2 DTR HE1 H 1 10.13 0.00 . 1 . . . . A 2 DTR HE1 . 34470 1 30 . 1 . 1 2 2 DTR HE3 H 1 7.58 0.00 . 1 . . . . A 2 DTR HE3 . 34470 1 31 . 1 . 1 2 2 DTR HH2 H 1 7.24 0.00 . 1 . . . . A 2 DTR HH2 . 34470 1 32 . 1 . 1 2 2 DTR HZ2 H 1 7.15 0.00 . 1 . . . . A 2 DTR HZ2 . 34470 1 33 . 1 . 1 2 2 DTR HZ3 H 1 7.48 0.00 . 1 . . . . A 2 DTR HZ3 . 34470 1 34 . 1 . 1 3 3 VAL H H 1 7.97 0.00 . 1 . . . . A 3 VAL H . 34470 1 35 . 1 . 1 3 3 VAL HA H 1 4.48 0.00 . 1 . . . . A 3 VAL HA . 34470 1 36 . 1 . 1 3 3 VAL HB H 1 1.93 0.00 . 1 . . . . A 3 VAL HB . 34470 1 37 . 1 . 1 3 3 VAL HG11 H 1 0.68 0.00 . . . . . . A 3 VAL HG11 . 34470 1 38 . 1 . 1 3 3 VAL HG12 H 1 0.68 0.00 . . . . . . A 3 VAL HG12 . 34470 1 39 . 1 . 1 3 3 VAL HG13 H 1 0.68 0.00 . . . . . . A 3 VAL HG13 . 34470 1 40 . 1 . 1 3 3 VAL HG21 H 1 0.49 0.00 . . . . . . A 3 VAL HG21 . 34470 1 41 . 1 . 1 3 3 VAL HG22 H 1 0.49 0.00 . . . . . . A 3 VAL HG22 . 34470 1 42 . 1 . 1 3 3 VAL HG23 H 1 0.49 0.00 . . . . . . A 3 VAL HG23 . 34470 1 43 . 1 . 1 3 3 VAL CA C 13 59.22 0.00 . 1 . . . . A 3 VAL CA . 34470 1 44 . 1 . 1 3 3 VAL CB C 13 32.18 0.00 . 1 . . . . A 3 VAL CB . 34470 1 45 . 1 . 1 3 3 VAL CG1 C 13 21.08 0.00 . . . . . . A 3 VAL CG1 . 34470 1 46 . 1 . 1 3 3 VAL CG2 C 13 19.12 0.00 . . . . . . A 3 VAL CG2 . 34470 1 47 . 1 . 1 4 4 DPR CA C 13 63.66 0.00 . 1 . . . . A 4 DPR CA . 34470 1 48 . 1 . 1 4 4 DPR CB C 13 31.68 0.00 . 1 . . . . A 4 DPR CB . 34470 1 49 . 1 . 1 4 4 DPR CD C 13 50.81 0.00 . 1 . . . . A 4 DPR CD . 34470 1 50 . 1 . 1 4 4 DPR CG C 13 37.43 0.00 . 1 . . . . A 4 DPR CG . 34470 1 51 . 1 . 1 4 4 DPR HA H 1 4.34 0.00 . 1 . . . . A 4 DPR HA . 34470 1 52 . 1 . 1 4 4 DPR HB2 H 1 1.98 0.00 . . . . . . A 4 DPR HB2 . 34470 1 53 . 1 . 1 4 4 DPR HB3 H 1 2.25 0.00 . . . . . . A 4 DPR HB3 . 34470 1 54 . 1 . 1 4 4 DPR HD2 H 1 3.65 0.00 . . . . . . A 4 DPR HD2 . 34470 1 55 . 1 . 1 4 4 DPR HD3 H 1 3.71 0.00 . . . . . . A 4 DPR HD3 . 34470 1 56 . 1 . 1 4 4 DPR HG2 H 1 1.99 0.00 . . . . . . A 4 DPR HG2 . 34470 1 57 . 1 . 1 4 4 DPR HG3 H 1 2.04 0.00 . . . . . . A 4 DPR HG3 . 34470 1 58 . 1 . 1 5 5 GLU H H 1 8.85 0.00 . 1 . . . . A 5 GLU H . 34470 1 59 . 1 . 1 5 5 GLU HA H 1 4.22 0.00 . 1 . . . . A 5 GLU HA . 34470 1 60 . 1 . 1 5 5 GLU HB2 H 1 2.86 0.00 . . . . . . A 5 GLU HB2 . 34470 1 61 . 1 . 1 5 5 GLU HB3 H 1 2.16 0.00 . . . . . . A 5 GLU HB3 . 34470 1 62 . 1 . 1 5 5 GLU HG2 H 1 2.23 0.00 . . . . . . A 5 GLU HG2 . 34470 1 63 . 1 . 1 5 5 GLU CA C 13 56.76 0.00 . 1 . . . . A 5 GLU CA . 34470 1 64 . 1 . 1 5 5 GLU CB C 13 29.59 0.00 . 1 . . . . A 5 GLU CB . 34470 1 65 . 1 . 1 5 5 GLU CG C 13 35.98 0.00 . 1 . . . . A 5 GLU CG . 34470 1 66 . 1 . 1 6 6 ALA H H 1 8.02 0.00 . 1 . . . . A 6 ALA H . 34470 1 67 . 1 . 1 6 6 ALA HA H 1 4.27 0.00 . 1 . . . . A 6 ALA HA . 34470 1 68 . 1 . 1 6 6 ALA HB1 H 1 1.35 0.00 . 1 . . . . A 6 ALA HB1 . 34470 1 69 . 1 . 1 6 6 ALA HB2 H 1 1.35 0.00 . 1 . . . . A 6 ALA HB2 . 34470 1 70 . 1 . 1 6 6 ALA HB3 H 1 1.35 0.00 . 1 . . . . A 6 ALA HB3 . 34470 1 71 . 1 . 1 6 6 ALA CA C 13 52.83 0.00 . 1 . . . . A 6 ALA CA . 34470 1 72 . 1 . 1 6 6 ALA CB C 13 18.88 0.00 . 1 . . . . A 6 ALA CB . 34470 1 73 . 1 . 1 7 7 DLY H H 1 7.87 0.00 . 1 . . . . A 7 DLY H . 34470 1 74 . 1 . 1 7 7 DLY CA C 13 56.90 0.00 . 1 . . . . A 7 DLY CA . 34470 1 75 . 1 . 1 7 7 DLY CB C 13 32.28 0.00 . 1 . . . . A 7 DLY CB . 34470 1 76 . 1 . 1 7 7 DLY CD C 13 29.04 0.00 . 1 . . . . A 7 DLY CD . 34470 1 77 . 1 . 1 7 7 DLY CE C 13 42.05 0.00 . 1 . . . . A 7 DLY CE . 34470 1 78 . 1 . 1 7 7 DLY CG C 13 24.58 0.00 . 1 . . . . A 7 DLY CG . 34470 1 79 . 1 . 1 7 7 DLY HA H 1 4.15 0.00 . 1 . . . . A 7 DLY HA . 34470 1 80 . 1 . 1 7 7 DLY HB2 H 1 1.76 0.00 . . . . . . A 7 DLY HB2 . 34470 1 81 . 1 . 1 7 7 DLY HB3 H 1 1.80 0.00 . . . . . . A 7 DLY HB3 . 34470 1 82 . 1 . 1 7 7 DLY HD3 H 1 1.65 0.00 . . . . . . A 7 DLY HD3 . 34470 1 83 . 1 . 1 7 7 DLY HE3 H 1 2.97 0.00 . . . . . . A 7 DLY HE3 . 34470 1 84 . 1 . 1 7 7 DLY HG3 H 1 1.37 0.00 . . . . . . A 7 DLY HG3 . 34470 1 85 . 1 . 1 8 8 ASP H H 1 7.87 0.00 . 1 . . . . A 8 ASP H . 34470 1 86 . 1 . 1 8 8 ASP HA H 1 4.43 0.00 . 1 . . . . A 8 ASP HA . 34470 1 87 . 1 . 1 8 8 ASP HB2 H 1 2.50 0.00 . . . . . . A 8 ASP HB2 . 34470 1 88 . 1 . 1 8 8 ASP HB3 H 1 2.15 0.00 . . . . . . A 8 ASP HB3 . 34470 1 89 . 1 . 1 8 8 ASP CA C 13 55.22 0.00 . 1 . . . . A 8 ASP CA . 34470 1 90 . 1 . 1 8 8 ASP CB C 13 40.16 0.00 . 1 . . . . A 8 ASP CB . 34470 1 stop_ save_