################################### # 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 30893 _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' . . . 30893 1 2 '2D 1H-1H NOESY' . . . 30893 1 3 '2D 1H-13C HSQC' . . . 30893 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 3.8947 . . . . . . . A 1 GLY HA2 . 30893 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.8911 . . . . . . . A 1 GLY HA3 . 30893 1 3 . 1 . 1 1 1 GLY CA C 13 43.4858 . . . . . . . A 1 GLY CA . 30893 1 4 . 1 . 1 2 2 ILE H H 1 9.3706 . . . . . . . A 2 ILE H . 30893 1 5 . 1 . 1 2 2 ILE HA H 1 3.8985 . . . . . . . A 2 ILE HA . 30893 1 6 . 1 . 1 2 2 ILE HB H 1 1.8936 . . . . . . . A 2 ILE HB . 30893 1 7 . 1 . 1 2 2 ILE HG12 H 1 1.5631 . . . . . . . A 2 ILE HG12 . 30893 1 8 . 1 . 1 2 2 ILE HG13 H 1 1.2894 . . . . . . . A 2 ILE HG13 . 30893 1 9 . 1 . 1 2 2 ILE HG21 H 1 0.9495 . . . . . . . A 2 ILE HG21 . 30893 1 10 . 1 . 1 2 2 ILE HG22 H 1 0.9495 . . . . . . . A 2 ILE HG22 . 30893 1 11 . 1 . 1 2 2 ILE HG23 H 1 0.9495 . . . . . . . A 2 ILE HG23 . 30893 1 12 . 1 . 1 2 2 ILE CA C 13 63.9326 . . . . . . . A 2 ILE CA . 30893 1 13 . 1 . 1 2 2 ILE CB C 13 38.1766 . . . . . . . A 2 ILE CB . 30893 1 14 . 1 . 1 2 2 ILE CG1 C 13 28.7517 . . . . . . . A 2 ILE CG1 . 30893 1 15 . 1 . 1 2 2 ILE CG2 C 13 17.9915 . . . . . . . A 2 ILE CG2 . 30893 1 16 . 1 . 1 3 3 LEU H H 1 8.6658 . . . . . . . A 3 LEU H . 30893 1 17 . 1 . 1 3 3 LEU HA H 1 4.0618 . . . . . . . A 3 LEU HA . 30893 1 18 . 1 . 1 3 3 LEU HB2 H 1 1.7007 . . . . . . . A 3 LEU HB2 . 30893 1 19 . 1 . 1 3 3 LEU HB3 H 1 1.5588 . . . . . . . A 3 LEU HB3 . 30893 1 20 . 1 . 1 3 3 LEU HD11 H 1 0.8584 . . . . . . . A 3 LEU HD11 . 30893 1 21 . 1 . 1 3 3 LEU HD12 H 1 0.8584 . . . . . . . A 3 LEU HD12 . 30893 1 22 . 1 . 1 3 3 LEU HD13 H 1 0.8584 . . . . . . . A 3 LEU HD13 . 30893 1 23 . 1 . 1 3 3 LEU HD21 H 1 0.9212 . . . . . . . A 3 LEU HD21 . 30893 1 24 . 1 . 1 3 3 LEU HD22 H 1 0.9212 . . . . . . . A 3 LEU HD22 . 30893 1 25 . 1 . 1 3 3 LEU HD23 H 1 0.9212 . . . . . . . A 3 LEU HD23 . 30893 1 26 . 1 . 1 3 3 LEU CA C 13 57.4751 . . . . . . . A 3 LEU CA . 30893 1 27 . 1 . 1 3 3 LEU CB C 13 40.9248 . . . . . . . A 3 LEU CB . 30893 1 28 . 1 . 1 3 3 LEU CD1 C 13 23.7136 . . . . . . . A 3 LEU CD1 . 30893 1 29 . 1 . 1 3 3 LEU CD2 C 13 24.8440 . . . . . . . A 3 LEU CD2 . 30893 1 30 . 1 . 1 4 4 ASP H H 1 7.7148 . . . . . . . A 4 ASP H . 30893 1 31 . 1 . 1 4 4 ASP HA H 1 4.4775 . . . . . . . A 4 ASP HA . 30893 1 32 . 1 . 1 4 4 ASP HB2 H 1 2.7696 . . . . . . . A 4 ASP HB2 . 30893 1 33 . 1 . 1 4 4 ASP HB3 H 1 2.7696 . . . . . . . A 4 ASP HB3 . 30893 1 34 . 1 . 1 4 4 ASP CA C 13 55.7447 . . . . . . . A 4 ASP CA . 30893 1 35 . 1 . 1 4 4 ASP CB C 13 40.7440 . . . . . . . A 4 ASP CB . 30893 1 36 . 1 . 1 5 5 ILE H H 1 7.7254 . . . . . . . A 5 ILE H . 30893 1 37 . 1 . 1 5 5 ILE HA H 1 3.7532 . . . . . . . A 5 ILE HA . 30893 1 38 . 1 . 1 5 5 ILE HB H 1 2.0274 . . . . . . . A 5 ILE HB . 30893 1 39 . 1 . 1 5 5 ILE HG12 H 1 1.6508 . . . . . . . A 5 ILE HG12 . 30893 1 40 . 1 . 1 5 5 ILE HG13 H 1 0.8863 . . . . . . . A 5 ILE HG13 . 30893 1 41 . 1 . 1 5 5 ILE HG21 H 1 0.8841 . . . . . . . A 5 ILE HG21 . 30893 1 42 . 1 . 1 5 5 ILE HG22 H 1 0.8841 . . . . . . . A 5 ILE HG22 . 30893 1 43 . 1 . 1 5 5 ILE HG23 H 1 0.8841 . . . . . . . A 5 ILE HG23 . 30893 1 44 . 1 . 1 5 5 ILE CA C 13 64.2982 . . . . . . . A 5 ILE CA . 30893 1 45 . 1 . 1 5 5 ILE CB C 13 37.7988 . . . . . . . A 5 ILE CB . 30893 1 46 . 1 . 1 5 5 ILE CG1 C 13 28.7365 . . . . . . . A 5 ILE CG1 . 30893 1 47 . 1 . 1 5 5 ILE CG2 C 13 17.8345 . . . . . . . A 5 ILE CG2 . 30893 1 48 . 1 . 1 6 6 LYS H H 1 8.2772 . . . . . . . A 6 LYS H . 30893 1 49 . 1 . 1 6 6 LYS HA H 1 3.7748 . . . . . . . A 6 LYS HA . 30893 1 50 . 1 . 1 6 6 LYS HB2 H 1 1.9951 . . . . . . . A 6 LYS HB2 . 30893 1 51 . 1 . 1 6 6 LYS HB3 H 1 1.8431 . . . . . . . A 6 LYS HB3 . 30893 1 52 . 1 . 1 6 6 LYS HG2 H 1 1.4277 . . . . . . . A 6 LYS HG2 . 30893 1 53 . 1 . 1 6 6 LYS HG3 H 1 1.4138 . . . . . . . A 6 LYS HG3 . 30893 1 54 . 1 . 1 6 6 LYS HD2 H 1 1.6553 . . . . . . . A 6 LYS HD2 . 30893 1 55 . 1 . 1 6 6 LYS HD3 H 1 1.6553 . . . . . . . A 6 LYS HD3 . 30893 1 56 . 1 . 1 6 6 LYS HE2 H 1 2.8601 . . . . . . . A 6 LYS HE2 . 30893 1 57 . 1 . 1 6 6 LYS HE3 H 1 2.8601 . . . . . . . A 6 LYS HE3 . 30893 1 58 . 1 . 1 6 6 LYS CA C 13 60.5138 . . . . . . . A 6 LYS CA . 30893 1 59 . 1 . 1 6 6 LYS CB C 13 32.2712 . . . . . . . A 6 LYS CB . 30893 1 60 . 1 . 1 7 7 ASN H H 1 8.1657 . . . . . . . A 7 ASN H . 30893 1 61 . 1 . 1 7 7 ASN HA H 1 4.4726 . . . . . . . A 7 ASN HA . 30893 1 62 . 1 . 1 7 7 ASN HB2 H 1 2.8835 . . . . . . . A 7 ASN HB2 . 30893 1 63 . 1 . 1 7 7 ASN HB3 H 1 2.8316 . . . . . . . A 7 ASN HB3 . 30893 1 64 . 1 . 1 7 7 ASN HD21 H 1 6.8554 . . . . . . . A 7 ASN HD21 . 30893 1 65 . 1 . 1 7 7 ASN HD22 H 1 7.6144 . . . . . . . A 7 ASN HD22 . 30893 1 66 . 1 . 1 7 7 ASN CA C 13 56.1738 . . . . . . . A 7 ASN CA . 30893 1 67 . 1 . 1 7 7 ASN CB C 13 41.9677 . . . . . . . A 7 ASN CB . 30893 1 68 . 1 . 1 8 8 LYS H H 1 7.8848 . . . . . . . A 8 LYS H . 30893 1 69 . 1 . 1 8 8 LYS HA H 1 4.1362 . . . . . . . A 8 LYS HA . 30893 1 70 . 1 . 1 8 8 LYS HB2 H 1 2.0007 . . . . . . . A 8 LYS HB2 . 30893 1 71 . 1 . 1 8 8 LYS HB3 H 1 2.0007 . . . . . . . A 8 LYS HB3 . 30893 1 72 . 1 . 1 8 8 LYS HG2 H 1 1.5070 . . . . . . . A 8 LYS HG2 . 30893 1 73 . 1 . 1 8 8 LYS HG3 H 1 1.5426 . . . . . . . A 8 LYS HG3 . 30893 1 74 . 1 . 1 8 8 LYS HD2 H 1 1.6728 . . . . . . . A 8 LYS HD2 . 30893 1 75 . 1 . 1 8 8 LYS HD3 H 1 1.6728 . . . . . . . A 8 LYS HD3 . 30893 1 76 . 1 . 1 8 8 LYS CA C 13 58.8431 . . . . . . . A 8 LYS CA . 30893 1 77 . 1 . 1 8 8 LYS CB C 13 32.6371 . . . . . . . A 8 LYS CB . 30893 1 78 . 1 . 1 8 8 LYS CG C 13 25.2734 . . . . . . . A 8 LYS CG . 30893 1 79 . 1 . 1 8 8 LYS CD C 13 29.4775 . . . . . . . A 8 LYS CD . 30893 1 80 . 1 . 1 9 9 VAL H H 1 8.1288 . . . . . . . A 9 VAL H . 30893 1 81 . 1 . 1 9 9 VAL HA H 1 3.7585 . . . . . . . A 9 VAL HA . 30893 1 82 . 1 . 1 9 9 VAL HB H 1 2.2257 . . . . . . . A 9 VAL HB . 30893 1 83 . 1 . 1 9 9 VAL HG11 H 1 0.9992 . . . . . . . A 9 VAL HG11 . 30893 1 84 . 1 . 1 9 9 VAL HG12 H 1 0.9992 . . . . . . . A 9 VAL HG12 . 30893 1 85 . 1 . 1 9 9 VAL HG13 H 1 0.9992 . . . . . . . A 9 VAL HG13 . 30893 1 86 . 1 . 1 9 9 VAL HG21 H 1 1.0379 . . . . . . . A 9 VAL HG21 . 30893 1 87 . 1 . 1 9 9 VAL HG22 H 1 1.0379 . . . . . . . A 9 VAL HG22 . 30893 1 88 . 1 . 1 9 9 VAL HG23 H 1 1.0379 . . . . . . . A 9 VAL HG23 . 30893 1 89 . 1 . 1 9 9 VAL CA C 13 65.8913 . . . . . . . A 9 VAL CA . 30893 1 90 . 1 . 1 9 9 VAL CB C 13 31.7864 . . . . . . . A 9 VAL CB . 30893 1 91 . 1 . 1 9 9 VAL CG1 C 13 22.1455 . . . . . . . A 9 VAL CG1 . 30893 1 92 . 1 . 1 9 9 VAL CG2 C 13 22.7306 . . . . . . . A 9 VAL CG2 . 30893 1 93 . 1 . 1 10 10 SER H H 1 8.2773 . . . . . . . A 10 SER H . 30893 1 94 . 1 . 1 10 10 SER HA H 1 4.1249 . . . . . . . A 10 SER HA . 30893 1 95 . 1 . 1 10 10 SER HB2 H 1 3.9911 . . . . . . . A 10 SER HB2 . 30893 1 96 . 1 . 1 10 10 SER HB3 H 1 3.9509 . . . . . . . A 10 SER HB3 . 30893 1 97 . 1 . 1 10 10 SER CA C 13 62.1128 . . . . . . . A 10 SER CA . 30893 1 98 . 1 . 1 10 10 SER CB C 13 62.9849 . . . . . . . A 10 SER CB . 30893 1 99 . 1 . 1 11 11 ASN H H 1 7.8801 . . . . . . . A 11 ASN H . 30893 1 100 . 1 . 1 11 11 ASN HA H 1 4.5109 . . . . . . . A 11 ASN HA . 30893 1 101 . 1 . 1 11 11 ASN HB2 H 1 2.8735 . . . . . . . A 11 ASN HB2 . 30893 1 102 . 1 . 1 11 11 ASN HB3 H 1 2.8051 . . . . . . . A 11 ASN HB3 . 30893 1 103 . 1 . 1 11 11 ASN HD21 H 1 6.8663 . . . . . . . A 11 ASN HD21 . 30893 1 104 . 1 . 1 11 11 ASN HD22 H 1 7.7177 . . . . . . . A 11 ASN HD22 . 30893 1 105 . 1 . 1 11 11 ASN CA C 13 55.2063 . . . . . . . A 11 ASN CA . 30893 1 106 . 1 . 1 11 11 ASN CB C 13 38.4588 . . . . . . . A 11 ASN CB . 30893 1 107 . 1 . 1 12 12 LEU H H 1 7.7296 . . . . . . . A 12 LEU H . 30893 1 108 . 1 . 1 12 12 LEU HA H 1 4.0111 . . . . . . . A 12 LEU HA . 30893 1 109 . 1 . 1 12 12 LEU HB2 H 1 1.6393 . . . . . . . A 12 LEU HB2 . 30893 1 110 . 1 . 1 12 12 LEU HB3 H 1 1.6393 . . . . . . . A 12 LEU HB3 . 30893 1 111 . 1 . 1 12 12 LEU HG H 1 1.2011 . . . . . . . A 12 LEU HG . 30893 1 112 . 1 . 1 12 12 LEU HD11 H 1 0.7424 . . . . . . . A 12 LEU HD11 . 30893 1 113 . 1 . 1 12 12 LEU HD12 H 1 0.7424 . . . . . . . A 12 LEU HD12 . 30893 1 114 . 1 . 1 12 12 LEU HD13 H 1 0.7424 . . . . . . . A 12 LEU HD13 . 30893 1 115 . 1 . 1 12 12 LEU HD21 H 1 0.8177 . . . . . . . A 12 LEU HD21 . 30893 1 116 . 1 . 1 12 12 LEU HD22 H 1 0.8177 . . . . . . . A 12 LEU HD22 . 30893 1 117 . 1 . 1 12 12 LEU HD23 H 1 0.8177 . . . . . . . A 12 LEU HD23 . 30893 1 118 . 1 . 1 12 12 LEU CA C 13 57.0413 . . . . . . . A 12 LEU CA . 30893 1 119 . 1 . 1 12 12 LEU CB C 13 42.2940 . . . . . . . A 12 LEU CB . 30893 1 120 . 1 . 1 12 12 LEU CG C 13 24.3836 . . . . . . . A 12 LEU CG . 30893 1 121 . 1 . 1 12 12 LEU CD1 C 13 23.8230 . . . . . . . A 12 LEU CD1 . 30893 1 122 . 1 . 1 12 12 LEU CD2 C 13 25.3127 . . . . . . . A 12 LEU CD2 . 30893 1 123 . 1 . 1 13 13 PHE H H 1 7.5316 . . . . . . . A 13 PHE H . 30893 1 124 . 1 . 1 13 13 PHE HA H 1 4.4290 . . . . . . . A 13 PHE HA . 30893 1 125 . 1 . 1 13 13 PHE HB2 H 1 3.2881 . . . . . . . A 13 PHE HB2 . 30893 1 126 . 1 . 1 13 13 PHE HB3 H 1 2.8772 . . . . . . . A 13 PHE HB3 . 30893 1 127 . 1 . 1 13 13 PHE HD1 H 1 7.2953 . . . . . . . A 13 PHE HD1 . 30893 1 128 . 1 . 1 13 13 PHE HD2 H 1 7.2953 . . . . . . . A 13 PHE HD2 . 30893 1 129 . 1 . 1 13 13 PHE HE1 H 1 7.1519 . . . . . . . A 13 PHE HE1 . 30893 1 130 . 1 . 1 13 13 PHE HE2 H 1 7.1519 . . . . . . . A 13 PHE HE2 . 30893 1 131 . 1 . 1 13 13 PHE HZ H 1 7.0350 . . . . . . . A 13 PHE HZ . 30893 1 132 . 1 . 1 13 13 PHE CA C 13 58.1090 . . . . . . . A 13 PHE CA . 30893 1 133 . 1 . 1 13 13 PHE CB C 13 40.1153 . . . . . . . A 13 PHE CB . 30893 1 134 . 1 . 1 13 13 PHE CD1 C 13 132.0816 . . . . . . . A 13 PHE CD1 . 30893 1 135 . 1 . 1 13 13 PHE CE1 C 13 130.7483 . . . . . . . A 13 PHE CE1 . 30893 1 136 . 1 . 1 13 13 PHE CZ C 13 128.8194 . . . . . . . A 13 PHE CZ . 30893 1 137 . 1 . 1 14 14 NH2 HN1 H 1 7.1541 . . . . . . . A 14 NH2 HN1 . 30893 1 138 . 1 . 1 14 14 NH2 HN2 H 1 7.3584 . . . . . . . A 14 NH2 HN2 . 30893 1 stop_ save_