################################### # 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 30263 _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 TOCSY' . . . 30263 1 2 '2D 1H-1H NOESY' . . . 30263 1 3 '2D 1H-13C HSQC' . . . 30263 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 ARG H H 1 8.6440 0.0000 . 1 . . . . A 1 ARG H1 . 30263 1 2 . 1 . 1 1 1 ARG HA H 1 4.3910 0.0000 . 1 . . . . A 1 ARG HA . 30263 1 3 . 1 . 1 1 1 ARG HB2 H 1 2.0400 0.0000 . 1 . . . . A 1 ARG HB2 . 30263 1 4 . 1 . 1 1 1 ARG HG2 H 1 1.8690 0.0000 . 1 . . . . A 1 ARG HG2 . 30263 1 5 . 1 . 1 1 1 ARG HD2 H 1 3.2200 0.0000 . 1 . . . . A 1 ARG HD2 . 30263 1 6 . 1 . 1 1 1 ARG CA C 13 59.1300 0.0000 . 1 . . . . A 1 ARG CA . 30263 1 7 . 1 . 1 2 2 GLN H H 1 8.0690 0.0000 . 1 . . . . A 2 GLN H . 30263 1 8 . 1 . 1 2 2 GLN HA H 1 4.0280 0.0000 . 1 . . . . A 2 GLN HA . 30263 1 9 . 1 . 1 2 2 GLN HB2 H 1 2.2800 0.0000 . 2 . . . . A 2 GLN HB2 . 30263 1 10 . 1 . 1 2 2 GLN HG2 H 1 2.5200 0.0000 . 2 . . . . A 2 GLN HG2 . 30263 1 11 . 1 . 1 2 2 GLN HE21 H 1 6.7830 0.0000 . 2 . . . . A 2 GLN HE21 . 30263 1 12 . 1 . 1 2 2 GLN HE22 H 1 7.3240 0.0000 . 2 . . . . A 2 GLN HE22 . 30263 1 13 . 1 . 1 2 2 GLN CA C 13 58.0150 0.0000 . 1 . . . . A 2 GLN CA . 30263 1 14 . 1 . 1 3 3 TYR H H 1 8.0690 0.0000 . 1 . . . . A 3 TYR H . 30263 1 15 . 1 . 1 3 3 TYR HA H 1 4.6510 0.0000 . 1 . . . . A 3 TYR HA . 30263 1 16 . 1 . 1 3 3 TYR HB2 H 1 3.1380 0.0000 . 2 . . . . A 3 TYR HB2 . 30263 1 17 . 1 . 1 3 3 TYR HD1 H 1 7.1690 0.0000 . 3 . . . . A 3 TYR HD1 . 30263 1 18 . 1 . 1 3 3 TYR HE1 H 1 6.8400 0.0000 . 3 . . . . A 3 TYR HE1 . 30263 1 19 . 1 . 1 3 3 TYR CA C 13 60.6060 0.0000 . 1 . . . . A 3 TYR CA . 30263 1 20 . 1 . 1 4 4 MET H H 1 8.0260 0.0000 . 1 . . . . A 4 MET H . 30263 1 21 . 1 . 1 4 4 MET HA H 1 4.2960 0.0000 . 1 . . . . A 4 MET HA . 30263 1 22 . 1 . 1 4 4 MET HB2 H 1 2.2150 0.0000 . 1 . . . . A 4 MET HB2 . 30263 1 23 . 1 . 1 4 4 MET HG2 H 1 2.6700 0.0000 . 1 . . . . A 4 MET HG2 . 30263 1 24 . 1 . 1 4 4 MET HE1 H 1 1.6300 0.0000 . 1 . . . . A 4 MET HE1 . 30263 1 25 . 1 . 1 4 4 MET HE2 H 1 1.6300 0.0000 . 1 . . . . A 4 MET HE2 . 30263 1 26 . 1 . 1 4 4 MET HE3 H 1 1.6300 0.0000 . 1 . . . . A 4 MET HE3 . 30263 1 27 . 1 . 1 4 4 MET CA C 13 55.9150 0.0000 . 1 . . . . A 4 MET CA . 30263 1 28 . 1 . 1 5 5 ARG H H 1 7.8050 0.0000 . 1 . . . . A 5 ARG H . 30263 1 29 . 1 . 1 5 5 ARG HA H 1 4.1940 0.0000 . 1 . . . . A 5 ARG HA . 30263 1 30 . 1 . 1 5 5 ARG HB2 H 1 1.8340 0.0000 . 1 . . . . A 5 ARG HB2 . 30263 1 31 . 1 . 1 5 5 ARG HG2 H 1 1.6760 0.0000 . 1 . . . . A 5 ARG HG2 . 30263 1 32 . 1 . 1 5 5 ARG HD2 H 1 3.2030 0.0000 . 1 . . . . A 5 ARG HD2 . 30263 1 33 . 1 . 1 5 5 ARG CA C 13 59.3620 0.0000 . 1 . . . . A 5 ARG CA . 30263 1 34 . 1 . 1 6 6 GLN H H 1 8.1990 0.0000 . 1 . . . . A 6 GLN H . 30263 1 35 . 1 . 1 6 6 GLN HA H 1 4.1060 0.0000 . 1 . . . . A 6 GLN HA . 30263 1 36 . 1 . 1 6 6 GLN HB2 H 1 1.5840 0.0000 . 1 . . . . A 6 GLN HB2 . 30263 1 37 . 1 . 1 6 6 GLN HG2 H 1 1.8870 0.0000 . 1 . . . . A 6 GLN HG2 . 30263 1 38 . 1 . 1 6 6 GLN HE21 H 1 7.0760 0.0000 . 2 . . . . A 6 GLN HE21 . 30263 1 39 . 1 . 1 6 6 GLN CA C 13 58.7100 0.0000 . 1 . . . . A 6 GLN CA . 30263 1 40 . 1 . 1 7 7 ILE H H 1 8.2660 0.0000 . 1 . . . . A 7 ILE H . 30263 1 41 . 1 . 1 7 7 ILE HA H 1 3.7070 0.0000 . 1 . . . . A 7 ILE HA . 30263 1 42 . 1 . 1 7 7 ILE HB H 1 2.0700 0.0000 . 1 . . . . A 7 ILE HB . 30263 1 43 . 1 . 1 7 7 ILE HG12 H 1 1.4650 0.0000 . 1 . . . . A 7 ILE HG12 . 30263 1 44 . 1 . 1 7 7 ILE HG21 H 1 0.9250 0.0000 . 1 . . . . A 7 ILE HG21 . 30263 1 45 . 1 . 1 7 7 ILE HG22 H 1 0.9250 0.0000 . 1 . . . . A 7 ILE HG22 . 30263 1 46 . 1 . 1 7 7 ILE HG23 H 1 0.9250 0.0000 . 1 . . . . A 7 ILE HG23 . 30263 1 47 . 1 . 1 7 7 ILE CA C 13 65.2660 0.0000 . 1 . . . . A 7 ILE CA . 30263 1 48 . 1 . 1 8 8 GLU H H 1 8.4090 0.0000 . 1 . . . . A 8 GLU H . 30263 1 49 . 1 . 1 8 8 GLU HA H 1 3.8440 0.0000 . 1 . . . . A 8 GLU HA . 30263 1 50 . 1 . 1 8 8 GLU HB2 H 1 2.3450 0.0000 . 1 . . . . A 8 GLU HB2 . 30263 1 51 . 1 . 1 8 8 GLU HG2 H 1 2.6900 0.0000 . 1 . . . . A 8 GLU HG2 . 30263 1 52 . 1 . 1 8 8 GLU CA C 13 59.7500 0.0000 . 1 . . . . A 8 GLU CA . 30263 1 53 . 1 . 1 9 9 GLN H H 1 8.0690 0.0000 . 1 . . . . A 9 GLN H . 30263 1 54 . 1 . 1 9 9 GLN HA H 1 4.2040 0.0000 . 1 . . . . A 9 GLN HA . 30263 1 55 . 1 . 1 9 9 GLN HB2 H 1 2.3400 0.0000 . 2 . . . . A 9 GLN HB2 . 30263 1 56 . 1 . 1 9 9 GLN HG2 H 1 2.5200 0.0000 . 2 . . . . A 9 GLN HG2 . 30263 1 57 . 1 . 1 9 9 GLN HE21 H 1 6.7050 0.0000 . 1 . . . . A 9 GLN HE21 . 30263 1 58 . 1 . 1 9 9 GLN HE22 H 1 7.3250 0.0000 . 1 . . . . A 9 GLN HE22 . 30263 1 59 . 1 . 1 9 9 GLN CA C 13 56.4150 0.0000 . 1 . . . . A 9 GLN CA . 30263 1 60 . 1 . 1 10 10 ALA H H 1 8.1510 0.0000 . 1 . . . . A 10 ALA H . 30263 1 61 . 1 . 1 10 10 ALA HA H 1 4.2140 0.0000 . 1 . . . . A 10 ALA HA . 30263 1 62 . 1 . 1 10 10 ALA HB1 H 1 1.5820 0.0000 . 1 . . . . A 10 ALA HB1 . 30263 1 63 . 1 . 1 10 10 ALA HB2 H 1 1.5820 0.0000 . 1 . . . . A 10 ALA HB2 . 30263 1 64 . 1 . 1 10 10 ALA HB3 H 1 1.5820 0.0000 . 1 . . . . A 10 ALA HB3 . 30263 1 65 . 1 . 1 10 10 ALA CA C 13 56.3490 0.0000 . 1 . . . . A 10 ALA CA . 30263 1 66 . 1 . 1 11 11 LEU H H 1 8.2700 0.0000 . 1 . . . . A 11 LEU H . 30263 1 67 . 1 . 1 11 11 LEU HA H 1 4.1540 0.0000 . 1 . . . . A 11 LEU HA . 30263 1 68 . 1 . 1 11 11 LEU HB2 H 1 1.9780 0.0000 . 1 . . . . A 11 LEU HB2 . 30263 1 69 . 1 . 1 11 11 LEU HD11 H 1 0.8800 0.0000 . 2 . . . . A 11 LEU HD11 . 30263 1 70 . 1 . 1 11 11 LEU HD12 H 1 0.8800 0.0000 . 2 . . . . A 11 LEU HD12 . 30263 1 71 . 1 . 1 11 11 LEU HD13 H 1 0.8800 0.0000 . 2 . . . . A 11 LEU HD13 . 30263 1 72 . 1 . 1 11 11 LEU HD21 H 1 0.8800 0.0000 . 2 . . . . A 11 LEU HD21 . 30263 1 73 . 1 . 1 11 11 LEU HD22 H 1 0.8800 0.0000 . 2 . . . . A 11 LEU HD22 . 30263 1 74 . 1 . 1 11 11 LEU HD23 H 1 0.8800 0.0000 . 2 . . . . A 11 LEU HD23 . 30263 1 75 . 1 . 1 11 11 LEU CA C 13 57.6920 0.0000 . 1 . . . . A 11 LEU CA . 30263 1 76 . 1 . 1 12 12 ARG H H 1 8.1180 0.0000 . 1 . . . . A 12 ARG H . 30263 1 77 . 1 . 1 12 12 ARG HA H 1 4.0290 0.0000 . 1 . . . . A 12 ARG HA . 30263 1 78 . 1 . 1 12 12 ARG HB2 H 1 1.8590 0.0000 . 1 . . . . A 12 ARG HB2 . 30263 1 79 . 1 . 1 12 12 ARG HG2 H 1 1.5720 0.0000 . 1 . . . . A 12 ARG HG2 . 30263 1 80 . 1 . 1 12 12 ARG HD2 H 1 3.2390 0.0000 . 1 . . . . A 12 ARG HD2 . 30263 1 81 . 1 . 1 12 12 ARG CA C 13 58.5200 0.0000 . 1 . . . . A 12 ARG CA . 30263 1 82 . 1 . 1 13 13 TYR H H 1 8.0930 0.0000 . 1 . . . . A 13 TYR H . 30263 1 83 . 1 . 1 13 13 TYR HA H 1 4.3640 0.0000 . 1 . . . . A 13 TYR HA . 30263 1 84 . 1 . 1 13 13 TYR HB2 H 1 3.2380 0.0000 . 1 . . . . A 13 TYR HB2 . 30263 1 85 . 1 . 1 13 13 TYR HD2 H 1 7.1220 0.0000 . 1 . . . . A 13 TYR HD2 . 30263 1 86 . 1 . 1 13 13 TYR HE1 H 1 6.8100 0.0000 . 1 . . . . A 13 TYR HE1 . 30263 1 87 . 1 . 1 13 13 TYR CA C 13 59.1490 0.0000 . 1 . . . . A 13 TYR CA . 30263 1 88 . 1 . 1 14 14 GLY H H 1 8.5510 0.0000 . 1 . . . . A 14 GLY H . 30263 1 89 . 1 . 1 14 14 GLY HA2 H 1 3.7880 0.0000 . 1 . . . . A 14 GLY HA2 . 30263 1 90 . 1 . 1 14 14 GLY CA C 13 46.7300 0.0000 . 1 . . . . A 14 GLY CA . 30263 1 91 . 1 . 1 15 15 TYR H H 1 8.4210 0.0000 . 1 . . . . A 15 TYR H . 30263 1 92 . 1 . 1 15 15 TYR HA H 1 4.2130 0.0000 . 1 . . . . A 15 TYR HA . 30263 1 93 . 1 . 1 15 15 TYR HB2 H 1 3.0670 0.0000 . 1 . . . . A 15 TYR HB2 . 30263 1 94 . 1 . 1 15 15 TYR HD1 H 1 7.0260 0.0000 . 1 . . . . A 15 TYR HD1 . 30263 1 95 . 1 . 1 15 15 TYR HE1 H 1 6.7840 0.0000 . 1 . . . . A 15 TYR HE1 . 30263 1 96 . 1 . 1 15 15 TYR CA C 13 59.3650 0.0000 . 1 . . . . A 15 TYR CA . 30263 1 97 . 1 . 1 16 16 ARG H H 1 7.6600 0.0000 . 1 . . . . A 16 ARG H . 30263 1 98 . 1 . 1 16 16 ARG HA H 1 4.2780 0.0000 . 1 . . . . A 16 ARG HA . 30263 1 99 . 1 . 1 16 16 ARG HB2 H 1 2.1900 0.0000 . 1 . . . . A 16 ARG HB2 . 30263 1 100 . 1 . 1 16 16 ARG HG2 H 1 1.6900 0.0000 . 1 . . . . A 16 ARG HG2 . 30263 1 101 . 1 . 1 16 16 ARG HD2 H 1 3.0480 0.0000 . 1 . . . . A 16 ARG HD2 . 30263 1 102 . 1 . 1 16 16 ARG CA C 13 55.9150 0.0000 . 1 . . . . A 16 ARG CA . 30263 1 103 . 1 . 1 17 17 ILE H H 1 7.9840 0.0000 . 1 . . . . A 17 ILE H . 30263 1 104 . 1 . 1 17 17 ILE HA H 1 4.0540 0.0000 . 1 . . . . A 17 ILE HA . 30263 1 105 . 1 . 1 17 17 ILE HB H 1 1.9200 0.0000 . 1 . . . . A 17 ILE HB . 30263 1 106 . 1 . 1 17 17 ILE HG21 H 1 0.8500 0.0000 . 1 . . . . A 17 ILE HG21 . 30263 1 107 . 1 . 1 17 17 ILE HG22 H 1 0.8500 0.0000 . 1 . . . . A 17 ILE HG22 . 30263 1 108 . 1 . 1 17 17 ILE HG23 H 1 0.8500 0.0000 . 1 . . . . A 17 ILE HG23 . 30263 1 109 . 1 . 1 17 17 ILE HD11 H 1 0.8200 0.0000 . 1 . . . . A 17 ILE HD11 . 30263 1 110 . 1 . 1 17 17 ILE HD12 H 1 0.8200 0.0000 . 1 . . . . A 17 ILE HD12 . 30263 1 111 . 1 . 1 17 17 ILE HD13 H 1 0.8200 0.0000 . 1 . . . . A 17 ILE HD13 . 30263 1 112 . 1 . 1 17 17 ILE CA C 13 58.6180 0.0000 . 1 . . . . A 17 ILE CA . 30263 1 113 . 1 . 1 18 18 SER H H 1 7.8100 0.0000 . 1 . . . . A 18 SER H . 30263 1 114 . 1 . 1 18 18 SER HA H 1 4.3640 0.0000 . 1 . . . . A 18 SER HA . 30263 1 115 . 1 . 1 18 18 SER HB2 H 1 3.8870 0.0000 . 1 . . . . A 18 SER HB2 . 30263 1 116 . 1 . 1 18 18 SER CA C 13 56.9630 0.0000 . 1 . . . . A 18 SER CA . 30263 1 117 . 1 . 1 19 19 ARG H H 1 7.7210 0.0000 . 1 . . . . A 19 ARG H . 30263 1 118 . 1 . 1 19 19 ARG HA H 1 4.2800 0.0000 . 1 . . . . A 19 ARG HA . 30263 1 119 . 1 . 1 19 19 ARG HB2 H 1 2.2200 0.0000 . 1 . . . . A 19 ARG HB2 . 30263 1 120 . 1 . 1 19 19 ARG HG2 H 1 1.6300 0.0000 . 1 . . . . A 19 ARG HG2 . 30263 1 121 . 1 . 1 19 19 ARG HD2 H 1 3.0770 0.0000 . 1 . . . . A 19 ARG HD2 . 30263 1 122 . 1 . 1 19 19 ARG CA C 13 55.9020 0.0000 . 1 . . . . A 19 ARG CA . 30263 1 123 . 1 . 1 20 20 ARG HA H 1 4.2140 0.0000 . 1 . . . . A 20 ARG HA . 30263 1 124 . 1 . 1 20 20 ARG HB2 H 1 1.9100 0.0000 . 1 . . . . A 20 ARG HB2 . 30263 1 125 . 1 . 1 20 20 ARG HG2 H 1 1.6900 0.0000 . 1 . . . . A 20 ARG HG2 . 30263 1 126 . 1 . 1 20 20 ARG HD2 H 1 3.2000 0.0000 . 1 . . . . A 20 ARG HD2 . 30263 1 127 . 1 . 1 20 20 ARG CA C 13 55.1200 0.0000 . 1 . . . . A 20 ARG CA . 30263 1 128 . 1 . 1 21 21 NH2 HN1 H 1 7.8510 0.0000 . 1 . . . . A 21 NH2 HN1 . 30263 1 stop_ save_