################################### # 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 30894 _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' . . . 30894 1 2 '2D 1H-1H NOESY' . . . 30894 1 3 '2D 1H-13C HSQC' . . . 30894 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 HA2 H 1 3.9583 . . . . . . . A 1 GLY HA2 . 30894 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.9583 . . . . . . . A 1 GLY HA3 . 30894 1 3 . 1 . 1 1 1 GLY CA C 13 43.5782 . . . . . . . A 1 GLY CA . 30894 1 4 . 1 . 1 2 2 ILE H H 1 9.5345 . . . . . . . A 2 ILE H . 30894 1 5 . 1 . 1 2 2 ILE HA H 1 3.8834 . . . . . . . A 2 ILE HA . 30894 1 6 . 1 . 1 2 2 ILE HB H 1 1.9080 . . . . . . . A 2 ILE HB . 30894 1 7 . 1 . 1 2 2 ILE HG12 H 1 1.6028 . . . . . . . A 2 ILE HG12 . 30894 1 8 . 1 . 1 2 2 ILE HG13 H 1 1.2689 . . . . . . . A 2 ILE HG13 . 30894 1 9 . 1 . 1 2 2 ILE HG21 H 1 0.9600 . . . . . . . A 2 ILE HG21 . 30894 1 10 . 1 . 1 2 2 ILE HG22 H 1 0.9600 . . . . . . . A 2 ILE HG22 . 30894 1 11 . 1 . 1 2 2 ILE HG23 H 1 0.9600 . . . . . . . A 2 ILE HG23 . 30894 1 12 . 1 . 1 2 2 ILE HD11 H 1 0.9440 . . . . . . . A 2 ILE HD11 . 30894 1 13 . 1 . 1 2 2 ILE HD12 H 1 0.9440 . . . . . . . A 2 ILE HD12 . 30894 1 14 . 1 . 1 2 2 ILE HD13 H 1 0.9440 . . . . . . . A 2 ILE HD13 . 30894 1 15 . 1 . 1 2 2 ILE CA C 13 64.0909 . . . . . . . A 2 ILE CA . 30894 1 16 . 1 . 1 2 2 ILE CB C 13 38.1414 . . . . . . . A 2 ILE CB . 30894 1 17 . 1 . 1 2 2 ILE CG1 C 13 29.3053 . . . . . . . A 2 ILE CG1 . 30894 1 18 . 1 . 1 2 2 ILE CG2 C 13 17.9420 . . . . . . . A 2 ILE CG2 . 30894 1 19 . 1 . 1 2 2 ILE CD1 C 13 13.8397 . . . . . . . A 2 ILE CD1 . 30894 1 20 . 1 . 1 3 3 LEU H H 1 8.8953 . . . . . . . A 3 LEU H . 30894 1 21 . 1 . 1 3 3 LEU HA H 1 4.0249 . . . . . . . A 3 LEU HA . 30894 1 22 . 1 . 1 3 3 LEU HB2 H 1 1.7697 . . . . . . . A 3 LEU HB2 . 30894 1 23 . 1 . 1 3 3 LEU HB3 H 1 1.5503 . . . . . . . A 3 LEU HB3 . 30894 1 24 . 1 . 1 3 3 LEU HD11 H 1 0.9531 . . . . . . . A 3 LEU HD11 . 30894 1 25 . 1 . 1 3 3 LEU HD12 H 1 0.9531 . . . . . . . A 3 LEU HD12 . 30894 1 26 . 1 . 1 3 3 LEU HD13 H 1 0.9531 . . . . . . . A 3 LEU HD13 . 30894 1 27 . 1 . 1 3 3 LEU CA C 13 57.0254 . . . . . . . A 3 LEU CA . 30894 1 28 . 1 . 1 3 3 LEU CB C 13 40.4780 . . . . . . . A 3 LEU CB . 30894 1 29 . 1 . 1 3 3 LEU CD1 C 13 25.1370 . . . . . . . A 3 LEU CD1 . 30894 1 30 . 1 . 1 4 4 ASP H H 1 7.6888 . . . . . . . A 4 ASP H . 30894 1 31 . 1 . 1 4 4 ASP HA H 1 4.4135 . . . . . . . A 4 ASP HA . 30894 1 32 . 1 . 1 4 4 ASP HB2 H 1 2.8249 . . . . . . . A 4 ASP HB2 . 30894 1 33 . 1 . 1 4 4 ASP HB3 H 1 2.8235 . . . . . . . A 4 ASP HB3 . 30894 1 34 . 1 . 1 4 4 ASP CA C 13 57.0254 . . . . . . . A 4 ASP CA . 30894 1 35 . 1 . 1 4 4 ASP CB C 13 40.7035 . . . . . . . A 4 ASP CB . 30894 1 36 . 1 . 1 5 5 ILE H H 1 7.6110 . . . . . . . A 5 ILE H . 30894 1 37 . 1 . 1 5 5 ILE HA H 1 3.7649 . . . . . . . A 5 ILE HA . 30894 1 38 . 1 . 1 5 5 ILE HB H 1 2.0940 . . . . . . . A 5 ILE HB . 30894 1 39 . 1 . 1 5 5 ILE HG12 H 1 1.6871 . . . . . . . A 5 ILE HG12 . 30894 1 40 . 1 . 1 5 5 ILE HG13 H 1 1.2677 . . . . . . . A 5 ILE HG13 . 30894 1 41 . 1 . 1 5 5 ILE HG21 H 1 0.8865 . . . . . . . A 5 ILE HG21 . 30894 1 42 . 1 . 1 5 5 ILE HG22 H 1 0.8865 . . . . . . . A 5 ILE HG22 . 30894 1 43 . 1 . 1 5 5 ILE HG23 H 1 0.8865 . . . . . . . A 5 ILE HG23 . 30894 1 44 . 1 . 1 5 5 ILE HD11 H 1 0.8622 . . . . . . . A 5 ILE HD11 . 30894 1 45 . 1 . 1 5 5 ILE HD12 H 1 0.8622 . . . . . . . A 5 ILE HD12 . 30894 1 46 . 1 . 1 5 5 ILE HD13 H 1 0.8622 . . . . . . . A 5 ILE HD13 . 30894 1 47 . 1 . 1 5 5 ILE CA C 13 64.1576 . . . . . . . A 5 ILE CA . 30894 1 48 . 1 . 1 5 5 ILE CB C 13 37.7326 . . . . . . . A 5 ILE CB . 30894 1 49 . 1 . 1 5 5 ILE CG1 C 13 29.0283 . . . . . . . A 5 ILE CG1 . 30894 1 50 . 1 . 1 5 5 ILE CG2 C 13 17.6784 . . . . . . . A 5 ILE CG2 . 30894 1 51 . 1 . 1 5 5 ILE CD1 C 13 13.1737 . . . . . . . A 5 ILE CD1 . 30894 1 52 . 1 . 1 6 6 LEU H H 1 8.2195 . . . . . . . A 6 LEU H . 30894 1 53 . 1 . 1 6 6 LEU HA H 1 3.9803 . . . . . . . A 6 LEU HA . 30894 1 54 . 1 . 1 6 6 LEU HB2 H 1 1.8577 . . . . . . . A 6 LEU HB2 . 30894 1 55 . 1 . 1 6 6 LEU HB3 H 1 1.5608 . . . . . . . A 6 LEU HB3 . 30894 1 56 . 1 . 1 6 6 LEU HD11 H 1 0.8288 . . . . . . . A 6 LEU HD11 . 30894 1 57 . 1 . 1 6 6 LEU HD12 H 1 0.8288 . . . . . . . A 6 LEU HD12 . 30894 1 58 . 1 . 1 6 6 LEU HD13 H 1 0.8288 . . . . . . . A 6 LEU HD13 . 30894 1 59 . 1 . 1 6 6 LEU HD21 H 1 0.8715 . . . . . . . A 6 LEU HD21 . 30894 1 60 . 1 . 1 6 6 LEU HD22 H 1 0.8715 . . . . . . . A 6 LEU HD22 . 30894 1 61 . 1 . 1 6 6 LEU HD23 H 1 0.8715 . . . . . . . A 6 LEU HD23 . 30894 1 62 . 1 . 1 6 6 LEU CA C 13 58.0919 . . . . . . . A 6 LEU CA . 30894 1 63 . 1 . 1 6 6 LEU CB C 13 41.1527 . . . . . . . A 6 LEU CB . 30894 1 64 . 1 . 1 6 6 LEU CD1 C 13 25.5609 . . . . . . . A 6 LEU CD1 . 30894 1 65 . 1 . 1 6 6 LEU CD2 C 13 25.6531 . . . . . . . A 6 LEU CD2 . 30894 1 66 . 1 . 1 7 7 ASN H H 1 8.2350 . . . . . . . A 7 ASN H . 30894 1 67 . 1 . 1 7 7 ASN HA H 1 4.4443 . . . . . . . A 7 ASN HA . 30894 1 68 . 1 . 1 7 7 ASN HB2 H 1 2.8988 . . . . . . . A 7 ASN HB2 . 30894 1 69 . 1 . 1 7 7 ASN HB3 H 1 2.8382 . . . . . . . A 7 ASN HB3 . 30894 1 70 . 1 . 1 7 7 ASN HD21 H 1 6.8246 . . . . . . . A 7 ASN HD21 . 30894 1 71 . 1 . 1 7 7 ASN HD22 H 1 7.6122 . . . . . . . A 7 ASN HD22 . 30894 1 72 . 1 . 1 7 7 ASN CA C 13 56.1922 . . . . . . . A 7 ASN CA . 30894 1 73 . 1 . 1 7 7 ASN CB C 13 38.8026 . . . . . . . A 7 ASN CB . 30894 1 74 . 1 . 1 8 8 LYS H H 1 7.7755 . . . . . . . A 8 LYS H . 30894 1 75 . 1 . 1 8 8 LYS HA H 1 4.1388 . . . . . . . A 8 LYS HA . 30894 1 76 . 1 . 1 8 8 LYS HB2 H 1 2.0636 . . . . . . . A 8 LYS HB2 . 30894 1 77 . 1 . 1 8 8 LYS HB3 H 1 1.9368 . . . . . . . A 8 LYS HB3 . 30894 1 78 . 1 . 1 8 8 LYS HG2 H 1 1.5196 . . . . . . . A 8 LYS HG2 . 30894 1 79 . 1 . 1 8 8 LYS HG3 H 1 1.5196 . . . . . . . A 8 LYS HG3 . 30894 1 80 . 1 . 1 8 8 LYS HD2 H 1 1.6698 . . . . . . . A 8 LYS HD2 . 30894 1 81 . 1 . 1 8 8 LYS HD3 H 1 1.6698 . . . . . . . A 8 LYS HD3 . 30894 1 82 . 1 . 1 8 8 LYS HE2 H 1 2.9333 . . . . . . . A 8 LYS HE2 . 30894 1 83 . 1 . 1 8 8 LYS HE3 H 1 2.9333 . . . . . . . A 8 LYS HE3 . 30894 1 84 . 1 . 1 8 8 LYS CA C 13 58.9918 . . . . . . . A 8 LYS CA . 30894 1 85 . 1 . 1 8 8 LYS CB C 13 32.4397 . . . . . . . A 8 LYS CB . 30894 1 86 . 1 . 1 8 8 LYS CG C 13 25.3724 . . . . . . . A 8 LYS CG . 30894 1 87 . 1 . 1 8 8 LYS CE C 13 42.1132 . . . . . . . A 8 LYS CE . 30894 1 88 . 1 . 1 9 9 VAL H H 1 8.1009 . . . . . . . A 9 VAL H . 30894 1 89 . 1 . 1 9 9 VAL HA H 1 3.7642 . . . . . . . A 9 VAL HA . 30894 1 90 . 1 . 1 9 9 VAL HB H 1 2.2865 . . . . . . . A 9 VAL HB . 30894 1 91 . 1 . 1 9 9 VAL HG11 H 1 1.0194 . . . . . . . A 9 VAL HG11 . 30894 1 92 . 1 . 1 9 9 VAL HG12 H 1 1.0194 . . . . . . . A 9 VAL HG12 . 30894 1 93 . 1 . 1 9 9 VAL HG13 H 1 1.0194 . . . . . . . A 9 VAL HG13 . 30894 1 94 . 1 . 1 9 9 VAL HG21 H 1 1.0734 . . . . . . . A 9 VAL HG21 . 30894 1 95 . 1 . 1 9 9 VAL HG22 H 1 1.0734 . . . . . . . A 9 VAL HG22 . 30894 1 96 . 1 . 1 9 9 VAL HG23 H 1 1.0734 . . . . . . . A 9 VAL HG23 . 30894 1 97 . 1 . 1 9 9 VAL CA C 13 65.6573 . . . . . . . A 9 VAL CA . 30894 1 98 . 1 . 1 9 9 VAL CB C 13 31.6183 . . . . . . . A 9 VAL CB . 30894 1 99 . 1 . 1 9 9 VAL CG1 C 13 22.2285 . . . . . . . A 9 VAL CG1 . 30894 1 100 . 1 . 1 9 9 VAL CG2 C 13 22.7047 . . . . . . . A 9 VAL CG2 . 30894 1 101 . 1 . 1 10 10 SER H H 1 8.2369 . . . . . . . A 10 SER H . 30894 1 102 . 1 . 1 10 10 SER HA H 1 4.1215 . . . . . . . A 10 SER HA . 30894 1 103 . 1 . 1 10 10 SER HB2 H 1 3.9690 . . . . . . . A 10 SER HB2 . 30894 1 104 . 1 . 1 10 10 SER HB3 H 1 3.9690 . . . . . . . A 10 SER HB3 . 30894 1 105 . 1 . 1 10 10 SER CA C 13 61.7246 . . . . . . . A 10 SER CA . 30894 1 106 . 1 . 1 10 10 SER CB C 13 62.9930 . . . . . . . A 10 SER CB . 30894 1 107 . 1 . 1 11 11 ASN H H 1 7.8630 . . . . . . . A 11 ASN H . 30894 1 108 . 1 . 1 11 11 ASN HA H 1 4.5406 . . . . . . . A 11 ASN HA . 30894 1 109 . 1 . 1 11 11 ASN HB2 H 1 2.8644 . . . . . . . A 11 ASN HB2 . 30894 1 110 . 1 . 1 11 11 ASN HB3 H 1 2.8310 . . . . . . . A 11 ASN HB3 . 30894 1 111 . 1 . 1 11 11 ASN HD21 H 1 6.8677 . . . . . . . A 11 ASN HD21 . 30894 1 112 . 1 . 1 11 11 ASN HD22 H 1 7.5971 . . . . . . . A 11 ASN HD22 . 30894 1 113 . 1 . 1 11 11 ASN CA C 13 55.2257 . . . . . . . A 11 ASN CA . 30894 1 114 . 1 . 1 11 11 ASN CB C 13 38.8396 . . . . . . . A 11 ASN CB . 30894 1 115 . 1 . 1 12 12 LEU H H 1 7.7994 . . . . . . . A 12 LEU H . 30894 1 116 . 1 . 1 12 12 LEU HA H 1 4.0239 . . . . . . . A 12 LEU HA . 30894 1 117 . 1 . 1 12 12 LEU HB2 H 1 1.6480 . . . . . . . A 12 LEU HB2 . 30894 1 118 . 1 . 1 12 12 LEU HB3 H 1 1.6480 . . . . . . . A 12 LEU HB3 . 30894 1 119 . 1 . 1 12 12 LEU HG H 1 1.2052 . . . . . . . A 12 LEU HG . 30894 1 120 . 1 . 1 12 12 LEU HD11 H 1 0.8532 . . . . . . . A 12 LEU HD11 . 30894 1 121 . 1 . 1 12 12 LEU HD12 H 1 0.8532 . . . . . . . A 12 LEU HD12 . 30894 1 122 . 1 . 1 12 12 LEU HD13 H 1 0.8532 . . . . . . . A 12 LEU HD13 . 30894 1 123 . 1 . 1 12 12 LEU HD21 H 1 0.7627 . . . . . . . A 12 LEU HD21 . 30894 1 124 . 1 . 1 12 12 LEU HD22 H 1 0.7627 . . . . . . . A 12 LEU HD22 . 30894 1 125 . 1 . 1 12 12 LEU HD23 H 1 0.7627 . . . . . . . A 12 LEU HD23 . 30894 1 126 . 1 . 1 12 12 LEU CA C 13 58.1252 . . . . . . . A 12 LEU CA . 30894 1 127 . 1 . 1 12 12 LEU CB C 13 42.2932 . . . . . . . A 12 LEU CB . 30894 1 128 . 1 . 1 12 12 LEU CD1 C 13 23.4694 . . . . . . . A 12 LEU CD1 . 30894 1 129 . 1 . 1 12 12 LEU CD2 C 13 23.6742 . . . . . . . A 12 LEU CD2 . 30894 1 130 . 1 . 1 13 13 PHE H H 1 7.5074 . . . . . . . A 13 PHE H . 30894 1 131 . 1 . 1 13 13 PHE HA H 1 4.4311 . . . . . . . A 13 PHE HA . 30894 1 132 . 1 . 1 13 13 PHE HB2 H 1 3.2996 . . . . . . . A 13 PHE HB2 . 30894 1 133 . 1 . 1 13 13 PHE HB3 H 1 2.8961 . . . . . . . A 13 PHE HB3 . 30894 1 134 . 1 . 1 13 13 PHE HD1 H 1 7.3427 . . . . . . . A 13 PHE HD1 . 30894 1 135 . 1 . 1 13 13 PHE HD2 H 1 7.3427 . . . . . . . A 13 PHE HD2 . 30894 1 136 . 1 . 1 13 13 PHE HE1 H 1 7.1605 . . . . . . . A 13 PHE HE1 . 30894 1 137 . 1 . 1 13 13 PHE HE2 H 1 7.1605 . . . . . . . A 13 PHE HE2 . 30894 1 138 . 1 . 1 13 13 PHE HZ H 1 7.0529 . . . . . . . A 13 PHE HZ . 30894 1 139 . 1 . 1 13 13 PHE CA C 13 58.1919 . . . . . . . A 13 PHE CA . 30894 1 140 . 1 . 1 13 13 PHE CB C 13 40.1868 . . . . . . . A 13 PHE CB . 30894 1 141 . 1 . 1 13 13 PHE CD1 C 13 131.9347 . . . . . . . A 13 PHE CD1 . 30894 1 142 . 1 . 1 13 13 PHE CE1 C 13 130.6518 . . . . . . . A 13 PHE CE1 . 30894 1 143 . 1 . 1 13 13 PHE CZ C 13 128.7057 . . . . . . . A 13 PHE CZ . 30894 1 144 . 1 . 1 14 14 NH2 HN1 H 1 7.5112 . . . . . . . A 14 NH2 HN1 . 30894 1 145 . 1 . 1 14 14 NH2 HN2 H 1 7.2363 . . . . . . . A 14 NH2 HN2 . 30894 1 stop_ save_