################################### # 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 30775 _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' . . . 30775 1 2 '2D 1H-1H TOCSY' . . . 30775 1 3 '2D 1H-13C HSQC' . . . 30775 1 4 '2D 1H-15N HSQC' . . . 30775 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 ILE HA H 1 3.671 0.000 . 1 . . . . A 1 ILE HA . 30775 1 2 . 1 . 1 1 1 ILE HB H 1 1.827 0.003 . 1 . . . . A 1 ILE HB . 30775 1 3 . 1 . 1 1 1 ILE HG12 H 1 1.406 0.007 . 2 . . . . A 1 ILE HG12 . 30775 1 4 . 1 . 1 1 1 ILE HG13 H 1 1.127 0.001 . 2 . . . . A 1 ILE HG13 . 30775 1 5 . 1 . 1 1 1 ILE HG21 H 1 0.803 0.004 . . . . . . A 1 ILE HG21 . 30775 1 6 . 1 . 1 1 1 ILE HG22 H 1 0.803 0.004 . . . . . . A 1 ILE HG22 . 30775 1 7 . 1 . 1 1 1 ILE HG23 H 1 0.803 0.004 . . . . . . A 1 ILE HG23 . 30775 1 8 . 1 . 1 1 1 ILE HD11 H 1 0.871 0.002 . . . . . . A 1 ILE HD11 . 30775 1 9 . 1 . 1 1 1 ILE HD12 H 1 0.871 0.002 . . . . . . A 1 ILE HD12 . 30775 1 10 . 1 . 1 1 1 ILE HD13 H 1 0.871 0.002 . . . . . . A 1 ILE HD13 . 30775 1 11 . 1 . 1 1 1 ILE CA C 13 63.214 0.000 . 1 . . . . A 1 ILE CA . 30775 1 12 . 1 . 1 1 1 ILE CB C 13 42.049 0.000 . 1 . . . . A 1 ILE CB . 30775 1 13 . 1 . 1 1 1 ILE CG1 C 13 29.471 0.014 . 1 . . . . A 1 ILE CG1 . 30775 1 14 . 1 . 1 1 1 ILE CG2 C 13 18.973 0.000 . 1 . . . . A 1 ILE CG2 . 30775 1 15 . 1 . 1 1 1 ILE CD1 C 13 15.600 0.000 . 1 . . . . A 1 ILE CD1 . 30775 1 16 . 1 . 1 2 2 PHE HA H 1 4.691 0.000 . 1 . . . . A 2 PHE HA . 30775 1 17 . 1 . 1 2 2 PHE HB2 H 1 3.091 0.004 . 2 . . . . A 2 PHE HB2 . 30775 1 18 . 1 . 1 2 2 PHE HB3 H 1 3.028 0.003 . 2 . . . . A 2 PHE HB3 . 30775 1 19 . 1 . 1 2 2 PHE CA C 13 60.549 0.000 . 1 . . . . A 2 PHE CA . 30775 1 20 . 1 . 1 2 2 PHE CB C 13 42.263 0.005 . 1 . . . . A 2 PHE CB . 30775 1 21 . 1 . 1 3 3 TRP H H 1 7.705 0.001 . 1 . . . . A 3 TRP H . 30775 1 22 . 1 . 1 3 3 TRP HA H 1 4.520 0.004 . 1 . . . . A 3 TRP HA . 30775 1 23 . 1 . 1 3 3 TRP HB2 H 1 3.152 0.003 . 2 . . . . A 3 TRP HB2 . 30775 1 24 . 1 . 1 3 3 TRP HB3 H 1 3.152 0.003 . 2 . . . . A 3 TRP HB3 . 30775 1 25 . 1 . 1 3 3 TRP CA C 13 60.397 0.000 . 1 . . . . A 3 TRP CA . 30775 1 26 . 1 . 1 3 3 TRP CB C 13 32.129 0.000 . 1 . . . . A 3 TRP CB . 30775 1 27 . 1 . 1 3 3 TRP N N 15 123.318 0.000 . 1 . . . . A 3 TRP N . 30775 1 28 . 1 . 1 3 3 TRP NE1 N 15 128.394 0.000 . 1 . . . . A 3 TRP NE1 . 30775 1 29 . 1 . 1 4 4 LEU H H 1 6.973 0.001 . 1 . . . . A 4 LEU H . 30775 1 30 . 1 . 1 4 4 LEU HA H 1 4.062 0.003 . 1 . . . . A 4 LEU HA . 30775 1 31 . 1 . 1 4 4 LEU HB2 H 1 1.206 0.011 . 2 . . . . A 4 LEU HB2 . 30775 1 32 . 1 . 1 4 4 LEU HB3 H 1 1.109 0.003 . 2 . . . . A 4 LEU HB3 . 30775 1 33 . 1 . 1 4 4 LEU HG H 1 1.190 0.013 . 1 . . . . A 4 LEU HG . 30775 1 34 . 1 . 1 4 4 LEU HD11 H 1 0.793 0.003 . . . . . . A 4 LEU HD11 . 30775 1 35 . 1 . 1 4 4 LEU HD12 H 1 0.793 0.003 . . . . . . A 4 LEU HD12 . 30775 1 36 . 1 . 1 4 4 LEU HD13 H 1 0.793 0.003 . . . . . . A 4 LEU HD13 . 30775 1 37 . 1 . 1 4 4 LEU HD21 H 1 0.718 0.004 . . . . . . A 4 LEU HD21 . 30775 1 38 . 1 . 1 4 4 LEU HD22 H 1 0.718 0.004 . . . . . . A 4 LEU HD22 . 30775 1 39 . 1 . 1 4 4 LEU HD23 H 1 0.718 0.004 . . . . . . A 4 LEU HD23 . 30775 1 40 . 1 . 1 4 4 LEU CA C 13 58.371 0.000 . 1 . . . . A 4 LEU CA . 30775 1 41 . 1 . 1 4 4 LEU CB C 13 45.252 0.006 . 1 . . . . A 4 LEU CB . 30775 1 42 . 1 . 1 4 4 LEU CG C 13 29.375 0.000 . 1 . . . . A 4 LEU CG . 30775 1 43 . 1 . 1 4 4 LEU CD1 C 13 26.698 0.000 . 2 . . . . A 4 LEU CD1 . 30775 1 44 . 1 . 1 4 4 LEU CD2 C 13 26.072 0.000 . 2 . . . . A 4 LEU CD2 . 30775 1 45 . 1 . 1 4 4 LEU N N 15 121.833 0.000 . 1 . . . . A 4 LEU N . 30775 1 46 . 1 . 1 5 5 PHE H H 1 7.566 0.001 . 1 . . . . A 5 PHE H . 30775 1 47 . 1 . 1 5 5 PHE HA H 1 4.600 0.005 . 1 . . . . A 5 PHE HA . 30775 1 48 . 1 . 1 5 5 PHE HB2 H 1 3.211 0.006 . 2 . . . . A 5 PHE HB2 . 30775 1 49 . 1 . 1 5 5 PHE HB3 H 1 2.968 0.003 . 2 . . . . A 5 PHE HB3 . 30775 1 50 . 1 . 1 5 5 PHE CA C 13 60.069 0.000 . 1 . . . . A 5 PHE CA . 30775 1 51 . 1 . 1 5 5 PHE CB C 13 41.825 0.016 . 1 . . . . A 5 PHE CB . 30775 1 52 . 1 . 1 5 5 PHE N N 15 117.929 0.000 . 1 . . . . A 5 PHE N . 30775 1 53 . 1 . 1 6 6 ARG H H 1 7.998 0.002 . 1 . . . . A 6 ARG H . 30775 1 54 . 1 . 1 6 6 ARG HA H 1 4.268 0.003 . 1 . . . . A 6 ARG HA . 30775 1 55 . 1 . 1 6 6 ARG HB2 H 1 1.895 0.004 . 2 . . . . A 6 ARG HB2 . 30775 1 56 . 1 . 1 6 6 ARG HB3 H 1 1.754 0.004 . 2 . . . . A 6 ARG HB3 . 30775 1 57 . 1 . 1 6 6 ARG HG2 H 1 1.605 0.003 . 2 . . . . A 6 ARG HG2 . 30775 1 58 . 1 . 1 6 6 ARG HG3 H 1 1.605 0.003 . 2 . . . . A 6 ARG HG3 . 30775 1 59 . 1 . 1 6 6 ARG HD2 H 1 3.149 0.003 . 2 . . . . A 6 ARG HD2 . 30775 1 60 . 1 . 1 6 6 ARG HD3 H 1 3.149 0.003 . 2 . . . . A 6 ARG HD3 . 30775 1 61 . 1 . 1 6 6 ARG CA C 13 59.213 0.000 . 1 . . . . A 6 ARG CA . 30775 1 62 . 1 . 1 6 6 ARG CB C 13 33.290 0.006 . 1 . . . . A 6 ARG CB . 30775 1 63 . 1 . 1 6 6 ARG CG C 13 29.689 0.000 . 1 . . . . A 6 ARG CG . 30775 1 64 . 1 . 1 6 6 ARG CD C 13 46.016 0.000 . 1 . . . . A 6 ARG CD . 30775 1 65 . 1 . 1 6 6 ARG N N 15 121.321 0.000 . 1 . . . . A 6 ARG N . 30775 1 66 . 1 . 1 7 7 GLY H H 1 7.955 0.001 . 1 . . . . A 7 GLY H . 30775 1 67 . 1 . 1 7 7 GLY HA2 H 1 3.970 0.004 . 2 . . . . A 7 GLY HA2 . 30775 1 68 . 1 . 1 7 7 GLY HA3 H 1 3.903 0.005 . 2 . . . . A 7 GLY HA3 . 30775 1 69 . 1 . 1 7 7 GLY CA C 13 48.019 0.012 . 1 . . . . A 7 GLY CA . 30775 1 70 . 1 . 1 7 7 GLY N N 15 108.423 0.000 . 1 . . . . A 7 GLY N . 30775 1 71 . 1 . 1 8 8 LYS H H 1 8.030 0.001 . 1 . . . . A 8 LYS H . 30775 1 72 . 1 . 1 8 8 LYS HA H 1 4.349 0.005 . 1 . . . . A 8 LYS HA . 30775 1 73 . 1 . 1 8 8 LYS HB2 H 1 1.907 0.002 . 2 . . . . A 8 LYS HB2 . 30775 1 74 . 1 . 1 8 8 LYS HB3 H 1 1.801 0.002 . 2 . . . . A 8 LYS HB3 . 30775 1 75 . 1 . 1 8 8 LYS HG2 H 1 1.476 0.003 . 2 . . . . A 8 LYS HG2 . 30775 1 76 . 1 . 1 8 8 LYS HG3 H 1 1.476 0.003 . 2 . . . . A 8 LYS HG3 . 30775 1 77 . 1 . 1 8 8 LYS HD2 H 1 1.713 0.009 . 2 . . . . A 8 LYS HD2 . 30775 1 78 . 1 . 1 8 8 LYS HD3 H 1 1.713 0.009 . 2 . . . . A 8 LYS HD3 . 30775 1 79 . 1 . 1 8 8 LYS HE2 H 1 3.013 0.006 . 2 . . . . A 8 LYS HE2 . 30775 1 80 . 1 . 1 8 8 LYS HE3 H 1 3.013 0.006 . 2 . . . . A 8 LYS HE3 . 30775 1 81 . 1 . 1 8 8 LYS CA C 13 59.324 0.000 . 1 . . . . A 8 LYS CA . 30775 1 82 . 1 . 1 8 8 LYS CB C 13 35.940 0.010 . 1 . . . . A 8 LYS CB . 30775 1 83 . 1 . 1 8 8 LYS CG C 13 27.395 0.000 . 1 . . . . A 8 LYS CG . 30775 1 84 . 1 . 1 8 8 LYS CD C 13 31.795 0.000 . 1 . . . . A 8 LYS CD . 30775 1 85 . 1 . 1 8 8 LYS CE C 13 44.839 0.000 . 1 . . . . A 8 LYS CE . 30775 1 86 . 1 . 1 8 8 LYS N N 15 120.272 0.000 . 1 . . . . A 8 LYS N . 30775 1 87 . 1 . 1 9 9 ALA H H 1 8.210 0.001 . 1 . . . . A 9 ALA H . 30775 1 88 . 1 . 1 9 9 ALA HA H 1 4.323 0.010 . 1 . . . . A 9 ALA HA . 30775 1 89 . 1 . 1 9 9 ALA HB1 H 1 1.398 0.004 . . . . . . A 9 ALA HB1 . 30775 1 90 . 1 . 1 9 9 ALA HB2 H 1 1.398 0.004 . . . . . . A 9 ALA HB2 . 30775 1 91 . 1 . 1 9 9 ALA HB3 H 1 1.398 0.004 . . . . . . A 9 ALA HB3 . 30775 1 92 . 1 . 1 9 9 ALA CA C 13 55.583 0.000 . 1 . . . . A 9 ALA CA . 30775 1 93 . 1 . 1 9 9 ALA CB C 13 21.608 0.000 . 1 . . . . A 9 ALA CB . 30775 1 94 . 1 . 1 9 9 ALA N N 15 123.485 0.000 . 1 . . . . A 9 ALA N . 30775 1 95 . 1 . 1 10 10 ASP H H 1 8.154 0.001 . 1 . . . . A 10 ASP H . 30775 1 96 . 1 . 1 10 10 ASP HA H 1 4.622 0.005 . 1 . . . . A 10 ASP HA . 30775 1 97 . 1 . 1 10 10 ASP HB2 H 1 2.726 0.023 . 2 . . . . A 10 ASP HB2 . 30775 1 98 . 1 . 1 10 10 ASP HB3 H 1 2.702 0.003 . 2 . . . . A 10 ASP HB3 . 30775 1 99 . 1 . 1 10 10 ASP CA C 13 57.191 0.000 . 1 . . . . A 10 ASP CA . 30775 1 100 . 1 . 1 10 10 ASP CB C 13 43.312 0.002 . 1 . . . . A 10 ASP CB . 30775 1 101 . 1 . 1 10 10 ASP N N 15 118.008 0.000 . 1 . . . . A 10 ASP N . 30775 1 102 . 1 . 1 11 11 VAL H H 1 7.793 0.001 . 1 . . . . A 11 VAL H . 30775 1 103 . 1 . 1 11 11 VAL HA H 1 4.072 0.003 . 1 . . . . A 11 VAL HA . 30775 1 104 . 1 . 1 11 11 VAL HB H 1 2.140 0.003 . 1 . . . . A 11 VAL HB . 30775 1 105 . 1 . 1 11 11 VAL HG11 H 1 0.962 0.002 . . . . . . A 11 VAL HG11 . 30775 1 106 . 1 . 1 11 11 VAL HG12 H 1 0.962 0.002 . . . . . . A 11 VAL HG12 . 30775 1 107 . 1 . 1 11 11 VAL HG13 H 1 0.962 0.002 . . . . . . A 11 VAL HG13 . 30775 1 108 . 1 . 1 11 11 VAL HG21 H 1 0.962 0.002 . . . . . . A 11 VAL HG21 . 30775 1 109 . 1 . 1 11 11 VAL HG22 H 1 0.962 0.002 . . . . . . A 11 VAL HG22 . 30775 1 110 . 1 . 1 11 11 VAL HG23 H 1 0.962 0.002 . . . . . . A 11 VAL HG23 . 30775 1 111 . 1 . 1 11 11 VAL CA C 13 65.571 0.000 . 1 . . . . A 11 VAL CA . 30775 1 112 . 1 . 1 11 11 VAL CB C 13 35.421 0.000 . 1 . . . . A 11 VAL CB . 30775 1 113 . 1 . 1 11 11 VAL CG1 C 13 23.521 0.000 . 2 . . . . A 11 VAL CG1 . 30775 1 114 . 1 . 1 11 11 VAL CG2 C 13 23.521 0.000 . 2 . . . . A 11 VAL CG2 . 30775 1 115 . 1 . 1 11 11 VAL N N 15 118.837 0.000 . 1 . . . . A 11 VAL N . 30775 1 116 . 1 . 1 12 12 ALA H H 1 8.113 0.002 . 1 . . . . A 12 ALA H . 30775 1 117 . 1 . 1 12 12 ALA HA H 1 4.324 0.004 . 1 . . . . A 12 ALA HA . 30775 1 118 . 1 . 1 12 12 ALA HB1 H 1 1.401 0.003 . . . . . . A 12 ALA HB1 . 30775 1 119 . 1 . 1 12 12 ALA HB2 H 1 1.401 0.003 . . . . . . A 12 ALA HB2 . 30775 1 120 . 1 . 1 12 12 ALA HB3 H 1 1.401 0.003 . . . . . . A 12 ALA HB3 . 30775 1 121 . 1 . 1 12 12 ALA CA C 13 55.583 0.000 . 1 . . . . A 12 ALA CA . 30775 1 122 . 1 . 1 12 12 ALA CB C 13 21.608 0.000 . 1 . . . . A 12 ALA CB . 30775 1 123 . 1 . 1 12 12 ALA N N 15 125.138 0.000 . 1 . . . . A 12 ALA N . 30775 1 124 . 1 . 1 13 13 LEU H H 1 7.825 0.001 . 1 . . . . A 13 LEU H . 30775 1 125 . 1 . 1 13 13 LEU HA H 1 4.322 0.005 . 1 . . . . A 13 LEU HA . 30775 1 126 . 1 . 1 13 13 LEU HB2 H 1 1.703 0.005 . 2 . . . . A 13 LEU HB2 . 30775 1 127 . 1 . 1 13 13 LEU HB3 H 1 1.628 0.003 . 2 . . . . A 13 LEU HB3 . 30775 1 128 . 1 . 1 13 13 LEU HG H 1 1.695 0.010 . 1 . . . . A 13 LEU HG . 30775 1 129 . 1 . 1 13 13 LEU HD11 H 1 0.888 0.003 . . . . . . A 13 LEU HD11 . 30775 1 130 . 1 . 1 13 13 LEU HD12 H 1 0.888 0.003 . . . . . . A 13 LEU HD12 . 30775 1 131 . 1 . 1 13 13 LEU HD13 H 1 0.888 0.003 . . . . . . A 13 LEU HD13 . 30775 1 132 . 1 . 1 13 13 LEU HD21 H 1 0.888 0.003 . . . . . . A 13 LEU HD21 . 30775 1 133 . 1 . 1 13 13 LEU HD22 H 1 0.888 0.003 . . . . . . A 13 LEU HD22 . 30775 1 134 . 1 . 1 13 13 LEU HD23 H 1 0.888 0.003 . . . . . . A 13 LEU HD23 . 30775 1 135 . 1 . 1 13 13 LEU CA C 13 57.691 0.000 . 1 . . . . A 13 LEU CA . 30775 1 136 . 1 . 1 13 13 LEU CB C 13 45.368 0.005 . 1 . . . . A 13 LEU CB . 30775 1 137 . 1 . 1 13 13 LEU CG C 13 29.732 0.000 . 1 . . . . A 13 LEU CG . 30775 1 138 . 1 . 1 13 13 LEU CD1 C 13 25.505 0.000 . 2 . . . . A 13 LEU CD1 . 30775 1 139 . 1 . 1 13 13 LEU CD2 C 13 25.505 0.000 . 2 . . . . A 13 LEU CD2 . 30775 1 140 . 1 . 1 13 13 LEU N N 15 119.912 0.000 . 1 . . . . A 13 LEU N . 30775 1 stop_ save_