################################### # 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 30883 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 TOCSY' . . . 30883 1 2 '2D 1H-1H NOESY' . . . 30883 1 3 '2D 1H-13C HSQC' . . . 30883 1 4 '2D 1H-15N HSQC' . . . 30883 1 5 '2D 1H-1H TOCSY' . . . 30883 1 6 '2D 1H-1H TOCSY' . . . 30883 1 7 '2D 1H-1H TOCSY' . . . 30883 1 8 '2D 1H-1H TOCSY' . . . 30883 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 GLY H H 1 8.000 0.000 . . . . . A A 1 GLY H1 . 30883 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.897 0.000 . . . . . A A 1 GLY HA2 . 30883 1 3 . 1 . 1 1 1 GLY CA C 13 45.150 0.000 . . . . . A A 1 GLY CA . 30883 1 4 . 1 . 1 1 1 GLY N N 15 109.998 0.000 . . . . . A A 1 GLY N . 30883 1 5 . 1 . 1 2 2 LEU H H 1 8.301 0.000 . . . . . A A 2 LEU H . 30883 1 6 . 1 . 1 2 2 LEU HA H 1 4.647 0.001 . . . . . A A 2 LEU HA . 30883 1 7 . 1 . 1 2 2 LEU HB2 H 1 1.662 0.000 . . . . . A A 2 LEU HB2 . 30883 1 8 . 1 . 1 2 2 LEU HB3 H 1 1.540 0.000 . . . . . A A 2 LEU HB3 . 30883 1 9 . 1 . 1 2 2 LEU HG H 1 1.640 0.000 . . . . . A A 2 LEU HG . 30883 1 10 . 1 . 1 2 2 LEU HD11 H 1 0.959 0.000 . . . . . A A 2 LEU HD11 . 30883 1 11 . 1 . 1 2 2 LEU HD12 H 1 0.959 0.000 . . . . . A A 2 LEU HD12 . 30883 1 12 . 1 . 1 2 2 LEU HD13 H 1 0.959 0.000 . . . . . A A 2 LEU HD13 . 30883 1 13 . 1 . 1 2 2 LEU HD21 H 1 0.934 0.000 . . . . . A A 2 LEU HD21 . 30883 1 14 . 1 . 1 2 2 LEU HD22 H 1 0.934 0.000 . . . . . A A 2 LEU HD22 . 30883 1 15 . 1 . 1 2 2 LEU HD23 H 1 0.934 0.000 . . . . . A A 2 LEU HD23 . 30883 1 16 . 1 . 1 2 2 LEU CB C 13 41.333 0.000 . . . . . A A 2 LEU CB . 30883 1 17 . 1 . 1 2 2 LEU CG C 13 27.000 0.000 . . . . . A A 2 LEU CG . 30883 1 18 . 1 . 1 2 2 LEU CD1 C 13 24.731 0.000 . . . . . A A 2 LEU CD1 . 30883 1 19 . 1 . 1 2 2 LEU CD2 C 13 23.800 0.000 . . . . . A A 2 LEU CD2 . 30883 1 20 . 1 . 1 2 2 LEU N N 15 125.351 0.000 . . . . . A A 2 LEU N . 30883 1 21 . 1 . 1 3 3 PRO HA H 1 4.373 0.000 . . . . . A A 3 PRO HA . 30883 1 22 . 1 . 1 3 3 PRO HB2 H 1 2.290 0.000 . . . . . A A 3 PRO HB2 . 30883 1 23 . 1 . 1 3 3 PRO HB3 H 1 1.772 0.000 . . . . . A A 3 PRO HB3 . 30883 1 24 . 1 . 1 3 3 PRO HG2 H 1 2.084 0.000 . . . . . A A 3 PRO HG2 . 30883 1 25 . 1 . 1 3 3 PRO HG3 H 1 2.023 0.000 . . . . . A A 3 PRO HG3 . 30883 1 26 . 1 . 1 3 3 PRO HD2 H 1 3.786 0.000 . . . . . A A 3 PRO HD2 . 30883 1 27 . 1 . 1 3 3 PRO HD3 H 1 3.644 0.000 . . . . . A A 3 PRO HD3 . 30883 1 28 . 1 . 1 3 3 PRO CA C 13 62.162 0.000 . . . . . A A 3 PRO CA . 30883 1 29 . 1 . 1 3 3 PRO CB C 13 30.568 0.000 . . . . . A A 3 PRO CB . 30883 1 30 . 1 . 1 3 3 PRO CG C 13 27.524 0.000 . . . . . A A 3 PRO CG . 30883 1 31 . 1 . 1 3 3 PRO CD C 13 50.045 0.000 . . . . . A A 3 PRO CD . 30883 1 32 . 1 . 1 4 4 PRO HA H 1 4.474 0.000 . . . . . A A 4 PRO HA . 30883 1 33 . 1 . 1 4 4 PRO HB2 H 1 2.054 0.000 . . . . . A A 4 PRO HB2 . 30883 1 34 . 1 . 1 4 4 PRO HB3 H 1 1.974 0.000 . . . . . A A 4 PRO HB3 . 30883 1 35 . 1 . 1 4 4 PRO HG2 H 1 1.654 0.000 . . . . . A A 4 PRO HG2 . 30883 1 36 . 1 . 1 4 4 PRO HG3 H 1 0.767 0.000 . . . . . A A 4 PRO HG3 . 30883 1 37 . 1 . 1 4 4 PRO HD2 H 1 3.295 0.000 . . . . . A A 4 PRO HD2 . 30883 1 38 . 1 . 1 4 4 PRO HD3 H 1 3.030 0.005 . . . . . A A 4 PRO HD3 . 30883 1 39 . 1 . 1 4 4 PRO CA C 13 63.383 0.000 . . . . . A A 4 PRO CA . 30883 1 40 . 1 . 1 4 4 PRO CB C 13 33.522 0.000 . . . . . A A 4 PRO CB . 30883 1 41 . 1 . 1 4 4 PRO CG C 13 23.603 0.000 . . . . . A A 4 PRO CG . 30883 1 42 . 1 . 1 4 4 PRO CD C 13 49.360 0.000 . . . . . A A 4 PRO CD . 30883 1 43 . 1 . 1 5 5 TYR H H 1 8.683 0.000 . . . . . A A 5 TYR H . 30883 1 44 . 1 . 1 5 5 TYR HA H 1 4.464 0.000 . . . . . A A 5 TYR HA . 30883 1 45 . 1 . 1 5 5 TYR HB2 H 1 3.150 0.000 . . . . . A A 5 TYR HB2 . 30883 1 46 . 1 . 1 5 5 TYR HB3 H 1 3.006 0.000 . . . . . A A 5 TYR HB3 . 30883 1 47 . 1 . 1 5 5 TYR HD1 H 1 7.240 0.006 . . . . . A A 5 TYR HD1 . 30883 1 48 . 1 . 1 5 5 TYR HD2 H 1 7.240 0.006 . . . . . A A 5 TYR HD2 . 30883 1 49 . 1 . 1 5 5 TYR CA C 13 59.013 0.000 . . . . . A A 5 TYR CA . 30883 1 50 . 1 . 1 5 5 TYR CB C 13 38.099 0.000 . . . . . A A 5 TYR CB . 30883 1 51 . 1 . 1 5 5 TYR N N 15 126.264 0.000 . . . . . A A 5 TYR N . 30883 1 52 . 1 . 1 6 6 VAL H H 1 8.145 0.006 . . . . . A A 6 VAL H . 30883 1 53 . 1 . 1 6 6 VAL HA H 1 4.060 0.000 . . . . . A A 6 VAL HA . 30883 1 54 . 1 . 1 6 6 VAL HB H 1 2.087 0.000 . . . . . A A 6 VAL HB . 30883 1 55 . 1 . 1 6 6 VAL HG11 H 1 0.987 0.000 . . . . . A A 6 VAL HG11 . 30883 1 56 . 1 . 1 6 6 VAL HG12 H 1 0.987 0.000 . . . . . A A 6 VAL HG12 . 30883 1 57 . 1 . 1 6 6 VAL HG13 H 1 0.987 0.000 . . . . . A A 6 VAL HG13 . 30883 1 58 . 1 . 1 6 6 VAL HG21 H 1 0.947 0.000 . . . . . A A 6 VAL HG21 . 30883 1 59 . 1 . 1 6 6 VAL HG22 H 1 0.947 0.000 . . . . . A A 6 VAL HG22 . 30883 1 60 . 1 . 1 6 6 VAL HG23 H 1 0.947 0.000 . . . . . A A 6 VAL HG23 . 30883 1 61 . 1 . 1 6 6 VAL CA C 13 62.538 0.000 . . . . . A A 6 VAL CA . 30883 1 62 . 1 . 1 6 6 VAL CB C 13 33.148 0.000 . . . . . A A 6 VAL CB . 30883 1 63 . 1 . 1 6 6 VAL CG1 C 13 20.833 0.000 . . . . . A A 6 VAL CG1 . 30883 1 64 . 1 . 1 6 6 VAL CG2 C 13 20.872 0.000 . . . . . A A 6 VAL CG2 . 30883 1 65 . 1 . 1 6 6 VAL N N 15 120.150 0.000 . . . . . A A 6 VAL N . 30883 1 66 . 1 . 1 7 7 ASP H H 1 8.561 0.000 . . . . . A A 7 ASP H . 30883 1 67 . 1 . 1 7 7 ASP HA H 1 4.555 0.000 . . . . . A A 7 ASP HA . 30883 1 68 . 1 . 1 7 7 ASP HB2 H 1 2.957 0.000 . . . . . A A 7 ASP HB2 . 30883 1 69 . 1 . 1 7 7 ASP HB3 H 1 2.847 0.000 . . . . . A A 7 ASP HB3 . 30883 1 70 . 1 . 1 7 7 ASP CA C 13 53.879 0.000 . . . . . A A 7 ASP CA . 30883 1 71 . 1 . 1 7 7 ASP CB C 13 37.449 0.000 . . . . . A A 7 ASP CB . 30883 1 stop_ save_