################################### # 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 51265 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_list_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 $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 2 '2D 1H-1H TOCSY' . . . 51265 1 3 '2D 1H-1H NOESY' . . . 51265 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_3 . . 51265 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 PRO HA H 1 4.422 0.003 . 1 . . . . . 1 PRO HA . 51265 1 2 . 1 . 1 1 1 PRO HB2 H 1 2.490 0.000 . . . . . . . 1 PRO HB2 . 51265 1 3 . 1 . 1 1 1 PRO HB3 H 1 2.490 0.000 . . . . . . . 1 PRO HB3 . 51265 1 4 . 1 . 1 1 1 PRO HG2 H 1 2.024 0.002 . . . . . . . 1 PRO HG2 . 51265 1 5 . 1 . 1 1 1 PRO HG3 H 1 2.024 0.002 . . . . . . . 1 PRO HG3 . 51265 1 6 . 1 . 1 1 1 PRO HD2 H 1 3.429 0.000 . . . . . . . 1 PRO HD2 . 51265 1 7 . 1 . 1 1 1 PRO HD3 H 1 3.429 0.000 . . . . . . . 1 PRO HD3 . 51265 1 8 . 1 . 1 2 2 GLU H H 1 9.085 0.002 . 1 . . . . . 2 GLU H . 51265 1 9 . 1 . 1 2 2 GLU HA H 1 4.293 0.003 . 1 . . . . . 2 GLU HA . 51265 1 10 . 1 . 1 2 2 GLU HB2 H 1 2.120 0.004 . . . . . . . 2 GLU HB2 . 51265 1 11 . 1 . 1 2 2 GLU HB3 H 1 2.120 0.004 . . . . . . . 2 GLU HB3 . 51265 1 12 . 1 . 1 2 2 GLU HG2 H 1 2.491 0.002 . . . . . . . 2 GLU HG2 . 51265 1 13 . 1 . 1 2 2 GLU HG3 H 1 2.491 0.002 . . . . . . . 2 GLU HG3 . 51265 1 14 . 1 . 1 3 3 CYS H H 1 8.877 0.004 . 1 . . . . . 3 CYS H . 51265 1 15 . 1 . 1 3 3 CYS HA H 1 4.557 0.002 . 1 . . . . . 3 CYS HA . 51265 1 16 . 1 . 1 3 3 CYS HB2 H 1 3.261 0.003 . . . . . . . 3 CYS HB2 . 51265 1 17 . 1 . 1 3 3 CYS HB3 H 1 2.501 0.003 . . . . . . . 3 CYS HB3 . 51265 1 18 . 1 . 1 4 4 CYS H H 1 7.999 0.002 . 1 . . . . . 4 CYS H . 51265 1 19 . 1 . 1 4 4 CYS HA H 1 4.298 0.001 . 1 . . . . . 4 CYS HA . 51265 1 20 . 1 . 1 4 4 CYS HB2 H 1 3.314 0.005 . . . . . . . 4 CYS HB2 . 51265 1 21 . 1 . 1 4 4 CYS HB3 H 1 2.953 0.004 . . . . . . . 4 CYS HB3 . 51265 1 22 . 1 . 1 5 5 THR H H 1 7.810 0.002 . 1 . . . . . 5 THR H . 51265 1 23 . 1 . 1 5 5 THR HA H 1 4.390 0.007 . 1 . . . . . 5 THR HA . 51265 1 24 . 1 . 1 5 5 THR HB H 1 4.314 0.005 . 1 . . . . . 5 THR HB . 51265 1 25 . 1 . 1 5 5 THR HG21 H 1 1.168 0.002 . 1 . . . . . 5 THR HG1 . 51265 1 26 . 1 . 1 5 5 THR HG22 H 1 1.168 0.002 . 1 . . . . . 5 THR HG1 . 51265 1 27 . 1 . 1 5 5 THR HG23 H 1 1.168 0.002 . 1 . . . . . 5 THR HG1 . 51265 1 28 . 1 . 1 6 6 HIS H H 1 8.058 0.004 . 1 . . . . . 6 HIS H . 51265 1 29 . 1 . 1 6 6 HIS HA H 1 5.319 0.003 . 1 . . . . . 6 HIS HA . 51265 1 30 . 1 . 1 6 6 HIS HB2 H 1 3.400 0.004 . 1 . . . . . 6 HIS HB2 . 51265 1 31 . 1 . 1 6 6 HIS HB3 H 1 3.400 0.004 . 1 . . . . . 6 HIS HB3 . 51265 1 32 . 1 . 1 6 6 HIS HD2 H 1 7.387 0.003 . 1 . . . . . 6 HIS HD2 . 51265 1 33 . 1 . 1 6 6 HIS HE1 H 1 8.626 0.005 . 1 . . . . . 6 HIS HE1 . 51265 1 34 . 1 . 1 7 7 PRO HA H 1 4.296 0.002 . 1 . . . . . 7 PRO HA . 51265 1 35 . 1 . 1 7 7 PRO HB2 H 1 2.419 0.004 . . . . . . . 7 PRO HB2 . 51265 1 36 . 1 . 1 7 7 PRO HB3 H 1 2.222 0.007 . . . . . . . 7 PRO HB3 . 51265 1 37 . 1 . 1 7 7 PRO HG2 H 1 2.044 0.005 . . . . . . . 7 PRO HG2 . 51265 1 38 . 1 . 1 7 7 PRO HG3 H 1 2.044 0.005 . . . . . . . 7 PRO HG3 . 51265 1 39 . 1 . 1 7 7 PRO HD2 H 1 4.117 0.005 . . . . . . . 7 PRO HD2 . 51265 1 40 . 1 . 1 7 7 PRO HD3 H 1 3.977 0.006 . . . . . . . 7 PRO HD3 . 51265 1 41 . 1 . 1 8 8 ALA H H 1 8.683 0.002 . 1 . . . . . 8 ALA H . 51265 1 42 . 1 . 1 8 8 ALA HA H 1 4.204 0.005 . 1 . . . . . 8 ALA HA . 51265 1 43 . 1 . 1 8 8 ALA HB1 H 1 1.434 0.002 . 1 . . . . . 8 ALA MB . 51265 1 44 . 1 . 1 8 8 ALA HB2 H 1 1.434 0.002 . 1 . . . . . 8 ALA MB . 51265 1 45 . 1 . 1 8 8 ALA HB3 H 1 1.434 0.002 . 1 . . . . . 8 ALA MB . 51265 1 46 . 1 . 1 9 9 CYS H H 1 7.651 0.005 . 1 . . . . . 9 CYS H . 51265 1 47 . 1 . 1 9 9 CYS HA H 1 4.224 0.005 . 1 . . . . . 9 CYS HA . 51265 1 48 . 1 . 1 9 9 CYS HB2 H 1 3.306 0.002 . . . . . . . 9 CYS HB2 . 51265 1 49 . 1 . 1 9 9 CYS HB3 H 1 3.306 0.002 . . . . . . . 9 CYS HB3 . 51265 1 50 . 1 . 1 10 10 HIS H H 1 8.820 0.003 . 1 . . . . . 10 HIS H . 51265 1 51 . 1 . 1 10 10 HIS HA H 1 4.388 0.007 . 1 . . . . . 10 HIS HA . 51265 1 52 . 1 . 1 10 10 HIS HB2 H 1 3.549 0.004 . . . . . . . 10 HIS HB2 . 51265 1 53 . 1 . 1 10 10 HIS HB3 H 1 3.321 0.004 . . . . . . . 10 HIS HB3 . 51265 1 54 . 1 . 1 10 10 HIS HD2 H 1 7.244 0.002 . 1 . . . . . 10 HIS HD2 . 51265 1 55 . 1 . 1 10 10 HIS HE1 H 1 8.730 0.005 . 1 . . . . . 10 HIS HE1 . 51265 1 56 . 1 . 1 11 11 VAL H H 1 8.276 0.002 . 1 . . . . . 11 VAL H . 51265 1 57 . 1 . 1 11 11 VAL HA H 1 3.970 0.003 . 1 . . . . . 11 VAL HA . 51265 1 58 . 1 . 1 11 11 VAL HB H 1 2.210 0.004 . 1 . . . . . 11 VAL HB . 51265 1 59 . 1 . 1 11 11 VAL HG11 H 1 1.065 0.005 . . . . . . . 11 VAL MG1 . 51265 1 60 . 1 . 1 11 11 VAL HG12 H 1 1.065 0.005 . . . . . . . 11 VAL MG1 . 51265 1 61 . 1 . 1 11 11 VAL HG13 H 1 1.065 0.005 . . . . . . . 11 VAL MG1 . 51265 1 62 . 1 . 1 11 11 VAL HG21 H 1 1.005 0.006 . . . . . . . 11 VAL MG2 . 51265 1 63 . 1 . 1 11 11 VAL HG22 H 1 1.005 0.006 . . . . . . . 11 VAL MG2 . 51265 1 64 . 1 . 1 11 11 VAL HG23 H 1 1.005 0.006 . . . . . . . 11 VAL MG2 . 51265 1 65 . 1 . 1 12 12 SER H H 1 7.449 0.006 . 1 . . . . . 12 SER H . 51265 1 66 . 1 . 1 12 12 SER HA H 1 4.449 0.008 . 1 . . . . . 12 SER HA . 51265 1 67 . 1 . 1 12 12 SER HB2 H 1 3.977 0.006 . . . . . . . 12 SER HB2 . 51265 1 68 . 1 . 1 12 12 SER HB3 H 1 3.824 0.008 . . . . . . . 12 SER HB3 . 51265 1 69 . 1 . 1 13 13 HIS H H 1 7.673 0.003 . 1 . . . . . 13 HIS H . 51265 1 70 . 1 . 1 13 13 HIS HA H 1 5.175 0.002 . 1 . . . . . 13 HIS HA . 51265 1 71 . 1 . 1 13 13 HIS HB2 H 1 3.316 0.006 . . . . . . . 13 HIS HB2 . 51265 1 72 . 1 . 1 13 13 HIS HB3 H 1 3.116 0.006 . . . . . . . 13 HIS HB3 . 51265 1 73 . 1 . 1 13 13 HIS HD2 H 1 7.442 0.003 . 1 . . . . . 13 HIS HD2 . 51265 1 74 . 1 . 1 13 13 HIS HE1 H 1 8.663 0.002 . 1 . . . . . 13 HIS HE1 . 51265 1 75 . 1 . 1 14 14 PRO HA H 1 4.362 0.001 . 1 . . . . . 14 PRO HA . 51265 1 76 . 1 . 1 14 14 PRO HB2 H 1 2.351 0.005 . . . . . . . 14 PRO HB2 . 51265 1 77 . 1 . 1 14 14 PRO HB3 H 1 2.351 0.005 . . . . . . . 14 PRO HB3 . 51265 1 78 . 1 . 1 14 14 PRO HG2 H 1 2.053 0.005 . . . . . . . 14 PRO HG2 . 51265 1 79 . 1 . 1 14 14 PRO HG3 H 1 2.053 0.005 . . . . . . . 14 PRO HG3 . 51265 1 80 . 1 . 1 14 14 PRO HD2 H 1 3.619 0.003 . . . . . . . 14 PRO HD2 . 51265 1 81 . 1 . 1 14 14 PRO HD3 H 1 3.457 0.003 . . . . . . . 14 PRO HD3 . 51265 1 82 . 1 . 1 15 15 GLU H H 1 8.564 0.002 . 1 . . . . . 15 GLU H . 51265 1 83 . 1 . 1 15 15 GLU HA H 1 4.272 0.005 . 1 . . . . . 15 GLU HA . 51265 1 84 . 1 . 1 15 15 GLU HB2 H 1 2.122 0.008 . . . . . . . 15 GLU HB2 . 51265 1 85 . 1 . 1 15 15 GLU HB3 H 1 2.122 0.008 . . . . . . . 15 GLU HB3 . 51265 1 86 . 1 . 1 15 15 GLU HG2 H 1 2.568 0.005 . . . . . . . 15 GLU HG2 . 51265 1 87 . 1 . 1 15 15 GLU HG3 H 1 2.498 0.004 . . . . . . . 15 GLU HG3 . 51265 1 88 . 1 . 1 16 16 LEU H H 1 7.631 0.002 . 1 . . . . . 16 LEU H . 51265 1 89 . 1 . 1 16 16 LEU HA H 1 4.318 0.003 . 1 . . . . . 16 LEU HA . 51265 1 90 . 1 . 1 16 16 LEU HB2 H 1 1.786 0.007 . . . . . . . 16 LEU HB2 . 51265 1 91 . 1 . 1 16 16 LEU HB3 H 1 1.786 0.007 . . . . . . . 16 LEU HB3 . 51265 1 92 . 1 . 1 16 16 LEU HG H 1 1.509 0.004 . 1 . . . . . 16 LEU HG . 51265 1 93 . 1 . 1 16 16 LEU HD11 H 1 0.910 0.005 . . . . . . . 16 LEU MD1 . 51265 1 94 . 1 . 1 16 16 LEU HD12 H 1 0.910 0.005 . . . . . . . 16 LEU MD1 . 51265 1 95 . 1 . 1 16 16 LEU HD13 H 1 0.910 0.005 . . . . . . . 16 LEU MD1 . 51265 1 96 . 1 . 1 16 16 LEU HD21 H 1 0.798 0.003 . . . . . . . 16 LEU MD2 . 51265 1 97 . 1 . 1 16 16 LEU HD22 H 1 0.798 0.003 . . . . . . . 16 LEU MD2 . 51265 1 98 . 1 . 1 16 16 LEU HD23 H 1 0.798 0.003 . . . . . . . 16 LEU MD2 . 51265 1 99 . 1 . 1 17 17 CYS H H 1 7.729 0.005 . 1 . . . . . 17 CYS H . 51265 1 100 . 1 . 1 17 17 CYS HA H 1 4.794 0.000 . 1 . . . . . 17 CYS HA . 51265 1 101 . 1 . 1 17 17 CYS HB2 H 1 2.578 0.004 . . . . . . . 17 CYS HB2 . 51265 1 102 . 1 . 1 17 17 CYS HB3 H 1 2.377 0.002 . . . . . . . 17 CYS HB3 . 51265 1 stop_ save_