################################### # 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 31302 _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' . . . 31302 1 2 '2D 1H-13C HMQC' . . . 31302 1 3 '2D 1H-15N HSQC' . . . 31302 1 4 '3D HNHA' . . . 31302 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 2 2 ILE H H 1 8.497 . . 1 . . . . A 1 ILE H . 31302 1 2 . 1 . 1 2 2 ILE HA H 1 4.200 . . 1 . . . . A 1 ILE HA . 31302 1 3 . 1 . 1 2 2 ILE HB H 1 1.635 . . 1 . . . . A 1 ILE HB . 31302 1 4 . 1 . 1 2 2 ILE HG12 H 1 0.794 . . . . . . . A 1 ILE HG12 . 31302 1 5 . 1 . 1 2 2 ILE HG13 H 1 1.052 . . . . . . . A 1 ILE HG13 . 31302 1 6 . 1 . 1 2 2 ILE HG21 H 1 0.529 . . 1 . . . . A 1 ILE HG21 . 31302 1 7 . 1 . 1 2 2 ILE HG22 H 1 0.529 . . 1 . . . . A 1 ILE HG22 . 31302 1 8 . 1 . 1 2 2 ILE HG23 H 1 0.529 . . 1 . . . . A 1 ILE HG23 . 31302 1 9 . 1 . 1 2 2 ILE HD11 H 1 0.495 . . 1 . . . . A 1 ILE HD11 . 31302 1 10 . 1 . 1 2 2 ILE HD12 H 1 0.495 . . 1 . . . . A 1 ILE HD12 . 31302 1 11 . 1 . 1 2 2 ILE HD13 H 1 0.495 . . 1 . . . . A 1 ILE HD13 . 31302 1 12 . 1 . 1 2 2 ILE CA C 13 62.034 . . 1 . . . . A 1 ILE CA . 31302 1 13 . 1 . 1 2 2 ILE CB C 13 38.340 . . 1 . . . . A 1 ILE CB . 31302 1 14 . 1 . 1 2 2 ILE CG1 C 13 26.155 . . 1 . . . . A 1 ILE CG1 . 31302 1 15 . 1 . 1 2 2 ILE CG2 C 13 15.450 . . 1 . . . . A 1 ILE CG2 . 31302 1 16 . 1 . 1 2 2 ILE CD1 C 13 11.261 . . 1 . . . . A 1 ILE CD1 . 31302 1 17 . 1 . 1 2 2 ILE N N 15 137.516 . . 1 . . . . A 1 ILE N . 31302 1 18 . 1 . 1 3 3 HIS H H 1 8.772 . . 1 . . . . A 2 HIS H . 31302 1 19 . 1 . 1 3 3 HIS HA H 1 4.799 . . 1 . . . . A 2 HIS HA . 31302 1 20 . 1 . 1 3 3 HIS HB2 H 1 3.077 . . . . . . . A 2 HIS HB2 . 31302 1 21 . 1 . 1 3 3 HIS HB3 H 1 3.077 . . . . . . . A 2 HIS HB3 . 31302 1 22 . 1 . 1 3 3 HIS HD1 H 1 10.867 . . 1 . . . . A 2 HIS HD1 . 31302 1 23 . 1 . 1 3 3 HIS HD2 H 1 6.964 . . 1 . . . . A 2 HIS HD2 . 31302 1 24 . 1 . 1 3 3 HIS HE1 H 1 8.070 . . 1 . . . . A 2 HIS HE1 . 31302 1 25 . 1 . 1 3 3 HIS HE2 H 1 10.756 . . 1 . . . . A 2 HIS HE2 . 31302 1 26 . 1 . 1 3 3 HIS CA C 13 56.229 . . 1 . . . . A 2 HIS CA . 31302 1 27 . 1 . 1 3 3 HIS CB C 13 27.272 . . 1 . . . . A 2 HIS CB . 31302 1 28 . 1 . 1 3 3 HIS CD2 C 13 120.361 . . 1 . . . . A 2 HIS CD2 . 31302 1 29 . 1 . 1 3 3 HIS N N 15 135.426 . . 1 . . . . A 2 HIS N . 31302 1 30 . 1 . 1 4 4 VAL H H 1 8.226 . . 1 . . . . A 3 VAL H . 31302 1 31 . 1 . 1 4 4 VAL HA H 1 4.064 . . 1 . . . . A 3 VAL HA . 31302 1 32 . 1 . 1 4 4 VAL HB H 1 1.954 . . 1 . . . . A 3 VAL HB . 31302 1 33 . 1 . 1 4 4 VAL HG11 H 1 0.576 . . . . . . . A 3 VAL HG11 . 31302 1 34 . 1 . 1 4 4 VAL HG12 H 1 0.576 . . . . . . . A 3 VAL HG12 . 31302 1 35 . 1 . 1 4 4 VAL HG13 H 1 0.576 . . . . . . . A 3 VAL HG13 . 31302 1 36 . 1 . 1 4 4 VAL CA C 13 64.205 . . 1 . . . . A 3 VAL CA . 31302 1 37 . 1 . 1 4 4 VAL CB C 13 33.439 . . 1 . . . . A 3 VAL CB . 31302 1 38 . 1 . 1 4 4 VAL CG1 C 13 19.278 . . . . . . . A 3 VAL CG1 . 31302 1 39 . 1 . 1 4 4 VAL N N 15 127.939 . . 1 . . . . A 3 VAL N . 31302 1 40 . 1 . 1 5 5 HIS H H 1 8.472 . . 1 . . . . A 4 HIS H . 31302 1 41 . 1 . 1 5 5 HIS HA H 1 4.684 . . 1 . . . . A 4 HIS HA . 31302 1 42 . 1 . 1 5 5 HIS HB2 H 1 3.091 . . . . . . . A 4 HIS HB2 . 31302 1 43 . 1 . 1 5 5 HIS HB3 H 1 3.091 . . . . . . . A 4 HIS HB3 . 31302 1 44 . 1 . 1 5 5 HIS HD1 H 1 10.882 . . 1 . . . . A 4 HIS HD1 . 31302 1 45 . 1 . 1 5 5 HIS HD2 H 1 6.996 . . 1 . . . . A 4 HIS HD2 . 31302 1 46 . 1 . 1 5 5 HIS HE1 H 1 8.071 . . 1 . . . . A 4 HIS HE1 . 31302 1 47 . 1 . 1 5 5 HIS HE2 H 1 10.773 . . 1 . . . . A 4 HIS HE2 . 31302 1 48 . 1 . 1 5 5 HIS CA C 13 56.118 . . 1 . . . . A 4 HIS CA . 31302 1 49 . 1 . 1 5 5 HIS CB C 13 27.314 . . 1 . . . . A 4 HIS CB . 31302 1 50 . 1 . 1 5 5 HIS CD2 C 13 120.717 . . 1 . . . . A 4 HIS CD2 . 31302 1 51 . 1 . 1 5 5 HIS N N 15 131.078 . . 1 . . . . A 4 HIS N . 31302 1 52 . 1 . 1 6 6 LEU H H 1 8.432 . . 1 . . . . A 5 LEU H . 31302 1 53 . 1 . 1 6 6 LEU HA H 1 4.426 . . 1 . . . . A 5 LEU HA . 31302 1 54 . 1 . 1 6 6 LEU HB2 H 1 1.287 . . . . . . . A 5 LEU HB2 . 31302 1 55 . 1 . 1 6 6 LEU HB3 H 1 1.558 . . . . . . . A 5 LEU HB3 . 31302 1 56 . 1 . 1 6 6 LEU HG H 1 1.066 . . 1 . . . . A 5 LEU HG . 31302 1 57 . 1 . 1 6 6 LEU HD11 H 1 0.503 . . . . . . . A 5 LEU HD11 . 31302 1 58 . 1 . 1 6 6 LEU HD12 H 1 0.503 . . . . . . . A 5 LEU HD12 . 31302 1 59 . 1 . 1 6 6 LEU HD13 H 1 0.503 . . . . . . . A 5 LEU HD13 . 31302 1 60 . 1 . 1 6 6 LEU HD21 H 1 0.537 . . . . . . . A 5 LEU HD21 . 31302 1 61 . 1 . 1 6 6 LEU HD22 H 1 0.537 . . . . . . . A 5 LEU HD22 . 31302 1 62 . 1 . 1 6 6 LEU HD23 H 1 0.537 . . . . . . . A 5 LEU HD23 . 31302 1 63 . 1 . 1 6 6 LEU CA C 13 56.661 . . 1 . . . . A 5 LEU CA . 31302 1 64 . 1 . 1 6 6 LEU CB C 13 41.022 . . 1 . . . . A 5 LEU CB . 31302 1 65 . 1 . 1 6 6 LEU CG C 13 26.173 . . 1 . . . . A 5 LEU CG . 31302 1 66 . 1 . 1 6 6 LEU CD1 C 13 21.212 . . . . . . . A 5 LEU CD1 . 31302 1 67 . 1 . 1 6 6 LEU CD2 C 13 23.389 . . . . . . . A 5 LEU CD2 . 31302 1 68 . 1 . 1 6 6 LEU N N 15 134.061 . . 1 . . . . A 5 LEU N . 31302 1 69 . 1 . 1 7 7 GLN H H 1 8.320 . . 1 . . . . A 6 GLN H . 31302 1 70 . 1 . 1 7 7 GLN HA H 1 4.417 . . 1 . . . . A 6 GLN HA . 31302 1 71 . 1 . 1 7 7 GLN HB2 H 1 2.051 . . . . . . . A 6 GLN HB2 . 31302 1 72 . 1 . 1 7 7 GLN HB3 H 1 2.051 . . . . . . . A 6 GLN HB3 . 31302 1 73 . 1 . 1 7 7 GLN HG2 H 1 2.499 . . . . . . . A 6 GLN HG2 . 31302 1 74 . 1 . 1 7 7 GLN HG3 H 1 2.422 . . . . . . . A 6 GLN HG3 . 31302 1 75 . 1 . 1 7 7 GLN HE21 H 1 8.247 . . . . . . . A 6 GLN HE21 . 31302 1 76 . 1 . 1 7 7 GLN HE22 H 1 7.754 . . . . . . . A 6 GLN HE22 . 31302 1 77 . 1 . 1 7 7 GLN CA C 13 56.630 . . 1 . . . . A 6 GLN CA . 31302 1 78 . 1 . 1 7 7 GLN CB C 13 26.453 . . 1 . . . . A 6 GLN CB . 31302 1 79 . 1 . 1 7 7 GLN CG C 13 30.243 . . 1 . . . . A 6 GLN CG . 31302 1 80 . 1 . 1 7 7 GLN N N 15 126.782 . . 1 . . . . A 6 GLN N . 31302 1 81 . 1 . 1 7 7 GLN NE2 N 15 130.651 . . 1 . . . . A 6 GLN NE2 . 31302 1 82 . 1 . 1 8 8 ILE H H 1 8.676 . . 1 . . . . A 7 ILE H . 31302 1 83 . 1 . 1 8 8 ILE HA H 1 4.415 . . 1 . . . . A 7 ILE HA . 31302 1 84 . 1 . 1 8 8 ILE HB H 1 1.706 . . 1 . . . . A 7 ILE HB . 31302 1 85 . 1 . 1 8 8 ILE HG12 H 1 1.119 . . . . . . . A 7 ILE HG12 . 31302 1 86 . 1 . 1 8 8 ILE HG13 H 1 0.831 . . . . . . . A 7 ILE HG13 . 31302 1 87 . 1 . 1 8 8 ILE HG21 H 1 0.623 . . 1 . . . . A 7 ILE HG21 . 31302 1 88 . 1 . 1 8 8 ILE HG22 H 1 0.623 . . 1 . . . . A 7 ILE HG22 . 31302 1 89 . 1 . 1 8 8 ILE HG23 H 1 0.623 . . 1 . . . . A 7 ILE HG23 . 31302 1 90 . 1 . 1 8 8 ILE HD11 H 1 0.510 . . 1 . . . . A 7 ILE HD11 . 31302 1 91 . 1 . 1 8 8 ILE HD12 H 1 0.510 . . 1 . . . . A 7 ILE HD12 . 31302 1 92 . 1 . 1 8 8 ILE HD13 H 1 0.510 . . 1 . . . . A 7 ILE HD13 . 31302 1 93 . 1 . 1 8 8 ILE CA C 13 60.657 . . 1 . . . . A 7 ILE CA . 31302 1 94 . 1 . 1 8 8 ILE CB C 13 38.970 . . 1 . . . . A 7 ILE CB . 31302 1 95 . 1 . 1 8 8 ILE CG1 C 13 25.925 . . 1 . . . . A 7 ILE CG1 . 31302 1 96 . 1 . 1 8 8 ILE CG2 C 13 15.451 . . 1 . . . . A 7 ILE CG2 . 31302 1 97 . 1 . 1 8 8 ILE CD1 C 13 11.285 . . 1 . . . . A 7 ILE CD1 . 31302 1 98 . 1 . 1 8 8 ILE N N 15 133.877 . . 1 . . . . A 7 ILE N . 31302 1 stop_ save_