################################### # 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 20079 _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 NOESY' . . . 20079 1 2 '2D 1H-1H TOCSY' . . . 20079 1 3 T-ROESY . . . 20079 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 TYR HA H 1 4.138 0.020 . 1 . . . . 67 TYR HA . 20079 1 2 . 1 1 1 1 TYR HB2 H 1 3.054 0.020 . 1 . . . . 67 TYR HB2 . 20079 1 3 . 1 1 1 1 TYR HB3 H 1 3.054 0.020 . 1 . . . . 67 TYR HB3 . 20079 1 4 . 1 1 1 1 TYR HD1 H 1 7.109 0.020 . 1 . . . . 67 TYR HD1 . 20079 1 5 . 1 1 1 1 TYR HD2 H 1 7.109 0.020 . 1 . . . . 67 TYR HD2 . 20079 1 6 . 1 1 1 1 TYR HE1 H 1 6.822 0.020 . 1 . . . . 67 TYR HE1 . 20079 1 7 . 1 1 1 1 TYR HE2 H 1 6.822 0.020 . 1 . . . . 67 TYR HE2 . 20079 1 8 . 1 1 2 2 GLY H H 1 8.803 0.020 . 1 . . . . 68 GLY H . 20079 1 9 . 1 1 2 2 GLY HA2 H 1 3.938 0.020 . 2 . . . . 68 GLY HA2 . 20079 1 10 . 1 1 2 2 GLY HA3 H 1 3.851 0.020 . 2 . . . . 68 GLY HA3 . 20079 1 11 . 1 1 3 3 GLN H H 1 8.547 0.020 . 1 . . . . 69 GLN H . 20079 1 12 . 1 1 3 3 GLN HA H 1 4.212 0.020 . 1 . . . . 69 GLN HA . 20079 1 13 . 1 1 3 3 GLN HB2 H 1 2.063 0.020 . 2 . . . . 69 GLN HB2 . 20079 1 14 . 1 1 3 3 GLN HB3 H 1 1.973 0.020 . 2 . . . . 69 GLN HB3 . 20079 1 15 . 1 1 3 3 GLN HE21 H 1 6.887 0.020 . 1 . . . . 69 GLN HE21 . 20079 1 16 . 1 1 3 3 GLN HE22 H 1 7.712 0.020 . 1 . . . . 69 GLN HE22 . 20079 1 17 . 1 1 3 3 GLN HG2 H 1 2.323 0.020 . 1 . . . . 69 GLN HG2 . 20079 1 18 . 1 1 3 3 GLN HG3 H 1 2.323 0.020 . 1 . . . . 69 GLN HG3 . 20079 1 19 . 1 1 4 4 GLU H H 1 8.698 0.020 . 1 . . . . 70 GLU H . 20079 1 20 . 1 1 4 4 GLU HA H 1 4.221 0.020 . 1 . . . . 70 GLU HA . 20079 1 21 . 1 1 4 4 GLU HB2 H 1 2.003 0.020 . 2 . . . . 70 GLU HB2 . 20079 1 22 . 1 1 4 4 GLU HB3 H 1 1.891 0.020 . 2 . . . . 70 GLU HB3 . 20079 1 23 . 1 1 4 4 GLU HG2 H 1 2.228 0.020 . 1 . . . . 70 GLU HG2 . 20079 1 24 . 1 1 4 4 GLU HG3 H 1 2.228 0.020 . 1 . . . . 70 GLU HG3 . 20079 1 25 . 1 1 5 5 ASP H H 1 8.250 0.020 . 1 . . . . 71 ASP H . 20079 1 26 . 1 1 5 5 ASP HA H 1 4.532 0.020 . 1 . . . . 71 ASP HA . 20079 1 27 . 1 1 5 5 ASP HB2 H 1 2.659 0.020 . 2 . . . . 71 ASP HB2 . 20079 1 28 . 1 1 5 5 ASP HB3 H 1 2.537 0.020 . 2 . . . . 71 ASP HB3 . 20079 1 29 . 1 1 6 6 ILE H H 1 7.934 0.020 . 1 . . . . 72 ILE H . 20079 1 30 . 1 1 6 6 ILE HA H 1 4.058 0.020 . 1 . . . . 72 ILE HA . 20079 1 31 . 1 1 6 6 ILE HB H 1 1.819 0.020 . 1 . . . . 72 ILE HB . 20079 1 32 . 1 1 6 6 ILE HD11 H 1 0.834 0.020 . 1 . . . . 72 ILE HD1 . 20079 1 33 . 1 1 6 6 ILE HD12 H 1 0.834 0.020 . 1 . . . . 72 ILE HD1 . 20079 1 34 . 1 1 6 6 ILE HD13 H 1 0.834 0.020 . 1 . . . . 72 ILE HD1 . 20079 1 35 . 1 1 6 6 ILE HG12 H 1 1.394 0.020 . 1 . . . . 72 ILE HG12 . 20079 1 36 . 1 1 6 6 ILE HG13 H 1 1.394 0.020 . 1 . . . . 72 ILE HG13 . 20079 1 37 . 1 1 6 6 ILE HG21 H 1 1.113 0.020 . 1 . . . . 72 ILE HG2 . 20079 1 38 . 1 1 6 6 ILE HG22 H 1 1.113 0.020 . 1 . . . . 72 ILE HG2 . 20079 1 39 . 1 1 6 6 ILE HG23 H 1 1.113 0.020 . 1 . . . . 72 ILE HG2 . 20079 1 40 . 1 1 7 7 ASP H H 1 8.422 0.020 . 1 . . . . 73 ASP H . 20079 1 41 . 1 1 7 7 ASP HA H 1 4.558 0.020 . 1 . . . . 73 ASP HA . 20079 1 42 . 1 1 7 7 ASP HB2 H 1 2.662 0.020 . 2 . . . . 73 ASP HB2 . 20079 1 43 . 1 1 7 7 ASP HB3 H 1 2.559 0.020 . 2 . . . . 73 ASP HB3 . 20079 1 44 . 1 1 8 8 VAL H H 1 8.055 0.020 . 1 . . . . 74 VAL H . 20079 1 45 . 1 1 8 8 VAL HA H 1 4.067 0.020 . 1 . . . . 74 VAL HA . 20079 1 46 . 1 1 8 8 VAL HB H 1 2.120 0.020 . 1 . . . . 74 VAL HB . 20079 1 47 . 1 1 8 8 VAL HG11 H 1 0.889 0.020 . 1 . . . . 74 VAL HG1 . 20079 1 48 . 1 1 8 8 VAL HG12 H 1 0.889 0.020 . 1 . . . . 74 VAL HG1 . 20079 1 49 . 1 1 8 8 VAL HG13 H 1 0.889 0.020 . 1 . . . . 74 VAL HG1 . 20079 1 50 . 1 1 8 8 VAL HG21 H 1 0.889 0.020 . 1 . . . . 74 VAL HG2 . 20079 1 51 . 1 1 8 8 VAL HG22 H 1 0.889 0.020 . 1 . . . . 74 VAL HG2 . 20079 1 52 . 1 1 8 8 VAL HG23 H 1 0.889 0.020 . 1 . . . . 74 VAL HG2 . 20079 1 53 . 1 1 9 9 MET H H 1 8.374 0.020 . 1 . . . . 75 MET H . 20079 1 54 . 1 1 9 9 MET HA H 1 4.425 0.020 . 1 . . . . 75 MET HA . 20079 1 55 . 1 1 9 9 MET HB2 H 1 2.039 0.020 . 1 . . . . 75 MET HB2 . 20079 1 56 . 1 1 9 9 MET HB3 H 1 2.039 0.020 . 1 . . . . 75 MET HB3 . 20079 1 57 . 1 1 9 9 MET HE1 H 1 2.614 0.020 . 1 . . . . 75 MET HE . 20079 1 58 . 1 1 9 9 MET HE2 H 1 2.614 0.020 . 1 . . . . 75 MET HE . 20079 1 59 . 1 1 9 9 MET HE3 H 1 2.614 0.020 . 1 . . . . 75 MET HE . 20079 1 60 . 1 1 9 9 MET HG2 H 1 2.503 0.020 . 1 . . . . 75 MET HG2 . 20079 1 61 . 1 1 9 9 MET HG3 H 1 2.503 0.020 . 1 . . . . 75 MET HG3 . 20079 1 62 . 1 1 10 10 GLY H H 1 8.362 0.020 . 1 . . . . 76 GLY H . 20079 1 63 . 1 1 10 10 GLY HA2 H 1 3.927 0.020 . 2 . . . . 76 GLY HA2 . 20079 1 64 . 1 1 10 10 GLY HA3 H 1 3.834 0.020 . 2 . . . . 76 GLY HA3 . 20079 1 65 . 1 1 11 11 LEU H H 1 7.763 0.020 . 1 . . . . 77 LEU H . 20079 1 66 . 1 1 11 11 LEU HA H 1 4.148 0.020 . 1 . . . . 77 LEU HA . 20079 1 67 . 1 1 11 11 LEU HB2 H 1 1.566 0.020 . 2 . . . . 77 LEU HB2 . 20079 1 68 . 1 1 11 11 LEU HB3 H 1 1.532 0.020 . 2 . . . . 77 LEU HB3 . 20079 1 69 . 1 1 11 11 LEU HD11 H 1 0.832 0.020 . 1 . . . . 77 LEU HD1 . 20079 1 70 . 1 1 11 11 LEU HD12 H 1 0.832 0.020 . 1 . . . . 77 LEU HD1 . 20079 1 71 . 1 1 11 11 LEU HD13 H 1 0.832 0.020 . 1 . . . . 77 LEU HD1 . 20079 1 72 . 1 1 11 11 LEU HD21 H 1 0.832 0.020 . 1 . . . . 77 LEU HD2 . 20079 1 73 . 1 1 11 11 LEU HD22 H 1 0.832 0.020 . 1 . . . . 77 LEU HD2 . 20079 1 74 . 1 1 11 11 LEU HD23 H 1 0.832 0.020 . 1 . . . . 77 LEU HD2 . 20079 1 stop_ save_