################################### # 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 30291 _Assigned_chem_shift_list.ID 1 _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 DQF-COSY' . . . 30291 1 2 '2D 1H-1H TOCSY' . . . 30291 1 3 '2D 1H-1H NOESY' . . . 30291 1 4 '2D 1H-13C HSQC' . . . 30291 1 5 '2D 1H-15N HSQC' . . . 30291 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 ASP HA H 1 4.248 0.001 . . . . . . A 1 ASP HA . 30291 1 2 . 1 1 1 1 ASP HB2 H 1 2.936 0.000 . . . . . . A 1 ASP HB2 . 30291 1 3 . 1 1 1 1 ASP HB3 H 1 2.828 0.000 . . . . . . A 1 ASP HB3 . 30291 1 4 . 1 1 1 1 ASP CA C 13 52.376 0.000 . . . . . . A 1 ASP CA . 30291 1 5 . 1 1 2 2 CYS H H 1 8.559 0.001 . . . . . . A 2 CYS H . 30291 1 6 . 1 1 2 2 CYS HA H 1 4.131 0.001 . . . . . . A 2 CYS HA . 30291 1 7 . 1 1 2 2 CYS HB2 H 1 3.011 0.003 . . . . . . A 2 CYS HB2 . 30291 1 8 . 1 1 2 2 CYS HB3 H 1 2.621 0.002 . . . . . . A 2 CYS HB3 . 30291 1 9 . 1 1 2 2 CYS CA C 13 55.409 0.000 . . . . . . A 2 CYS CA . 30291 1 10 . 1 1 2 2 CYS CB C 13 44.746 0.000 . . . . . . A 2 CYS CB . 30291 1 11 . 1 1 2 2 CYS N N 15 116.695 0.000 . . . . . . A 2 CYS N . 30291 1 12 . 1 1 3 3 CYS H H 1 7.178 0.005 . . . . . . A 3 CYS H . 30291 1 13 . 1 1 3 3 CYS HA H 1 4.913 0.005 . . . . . . A 3 CYS HA . 30291 1 14 . 1 1 3 3 CYS HB2 H 1 1.901 0.003 . . . . . . A 3 CYS HB2 . 30291 1 15 . 1 1 3 3 CYS HB3 H 1 3.390 0.001 . . . . . . A 3 CYS HB3 . 30291 1 16 . 1 1 3 3 CYS CA C 13 55.335 0.000 . . . . . . A 3 CYS CA . 30291 1 17 . 1 1 3 3 CYS CB C 13 45.088 0.024 . . . . . . A 3 CYS CB . 30291 1 18 . 1 1 3 3 CYS N N 15 120.084 0.000 . . . . . . A 3 CYS N . 30291 1 19 . 1 1 5 5 CYS H H 1 8.548 0.002 . . . . . . A 5 CYS H . 30291 1 20 . 1 1 5 5 CYS HA H 1 4.942 0.002 . . . . . . A 5 CYS HA . 30291 1 21 . 1 1 5 5 CYS HB2 H 1 3.243 0.004 . . . . . . A 5 CYS HB2 . 30291 1 22 . 1 1 5 5 CYS HB3 H 1 2.754 0.001 . . . . . . A 5 CYS HB3 . 30291 1 23 . 1 1 5 5 CYS CA C 13 52.371 0.000 . . . . . . A 5 CYS CA . 30291 1 24 . 1 1 5 5 CYS CB C 13 43.509 0.034 . . . . . . A 5 CYS CB . 30291 1 25 . 1 1 5 5 CYS N N 15 121.921 0.000 . . . . . . A 5 CYS N . 30291 1 26 . 1 1 7 7 ALA H H 1 7.841 0.002 . . . . . . A 7 ALA H . 30291 1 27 . 1 1 7 7 ALA HA H 1 4.312 0.004 . . . . . . A 7 ALA HA . 30291 1 28 . 1 1 7 7 ALA HB1 H 1 1.174 0.001 . . . . . . A 7 ALA HB1 . 30291 1 29 . 1 1 7 7 ALA HB2 H 1 1.174 0.001 . . . . . . A 7 ALA HB2 . 30291 1 30 . 1 1 7 7 ALA HB3 H 1 1.174 0.001 . . . . . . A 7 ALA HB3 . 30291 1 31 . 1 1 7 7 ALA CB C 13 20.656 0.000 . . . . . . A 7 ALA CB . 30291 1 32 . 1 1 7 7 ALA N N 15 118.266 0.000 . . . . . . A 7 ALA N . 30291 1 33 . 1 1 8 8 GLY H H 1 8.177 0.002 . . . . . . A 8 GLY H . 30291 1 34 . 1 1 8 8 GLY HA2 H 1 4.057 0.001 . . . . . . A 8 GLY HA2 . 30291 1 35 . 1 1 8 8 GLY HA3 H 1 3.597 0.000 . . . . . . A 8 GLY HA3 . 30291 1 36 . 1 1 8 8 GLY CA C 13 44.468 0.033 . . . . . . A 8 GLY CA . 30291 1 37 . 1 1 8 8 GLY N N 15 107.501 0.000 . . . . . . A 8 GLY N . 30291 1 38 . 1 1 9 9 ALA H H 1 8.162 0.002 . . . . . . A 9 ALA H . 30291 1 39 . 1 1 9 9 ALA HA H 1 3.994 0.000 . . . . . . A 9 ALA HA . 30291 1 40 . 1 1 9 9 ALA HB1 H 1 1.230 0.003 . . . . . . A 9 ALA HB1 . 30291 1 41 . 1 1 9 9 ALA HB2 H 1 1.230 0.003 . . . . . . A 9 ALA HB2 . 30291 1 42 . 1 1 9 9 ALA HB3 H 1 1.230 0.003 . . . . . . A 9 ALA HB3 . 30291 1 43 . 1 1 9 9 ALA CA C 13 53.579 0.000 . . . . . . A 9 ALA CA . 30291 1 44 . 1 1 9 9 ALA CB C 13 19.278 0.000 . . . . . . A 9 ALA CB . 30291 1 45 . 1 1 9 9 ALA N N 15 121.959 0.000 . . . . . . A 9 ALA N . 30291 1 46 . 1 1 10 10 VAL H H 1 7.703 0.002 . . . . . . A 10 VAL H . 30291 1 47 . 1 1 10 10 VAL HA H 1 3.920 0.001 . . . . . . A 10 VAL HA . 30291 1 48 . 1 1 10 10 VAL HB H 1 1.741 0.000 . . . . . . A 10 VAL HB . 30291 1 49 . 1 1 10 10 VAL HG11 H 1 0.770 0.000 . . . . . . A 10 VAL HG11 . 30291 1 50 . 1 1 10 10 VAL HG12 H 1 0.770 0.000 . . . . . . A 10 VAL HG12 . 30291 1 51 . 1 1 10 10 VAL HG13 H 1 0.770 0.000 . . . . . . A 10 VAL HG13 . 30291 1 52 . 1 1 10 10 VAL HG21 H 1 0.770 0.000 . . . . . . A 10 VAL HG21 . 30291 1 53 . 1 1 10 10 VAL HG22 H 1 0.770 0.000 . . . . . . A 10 VAL HG22 . 30291 1 54 . 1 1 10 10 VAL HG23 H 1 0.770 0.000 . . . . . . A 10 VAL HG23 . 30291 1 55 . 1 1 10 10 VAL CA C 13 61.899 0.000 . . . . . . A 10 VAL CA . 30291 1 56 . 1 1 10 10 VAL CB C 13 32.027 0.000 . . . . . . A 10 VAL CB . 30291 1 57 . 1 1 10 10 VAL N N 15 118.039 0.000 . . . . . . A 10 VAL N . 30291 1 58 . 1 1 11 11 ARG H H 1 8.274 0.002 . . . . . . A 11 ARG H . 30291 1 59 . 1 1 11 11 ARG HA H 1 3.876 0.000 . . . . . . A 11 ARG HA . 30291 1 60 . 1 1 11 11 ARG HB2 H 1 1.587 0.006 . . . . . . A 11 ARG HB2 . 30291 1 61 . 1 1 11 11 ARG HB3 H 1 1.694 0.002 . . . . . . A 11 ARG HB3 . 30291 1 62 . 1 1 11 11 ARG HG2 H 1 1.494 0.002 . . . . . . A 11 ARG HG2 . 30291 1 63 . 1 1 11 11 ARG HG3 H 1 1.494 0.002 . . . . . . A 11 ARG HG3 . 30291 1 64 . 1 1 11 11 ARG HD2 H 1 3.026 0.000 . . . . . . A 11 ARG HD2 . 30291 1 65 . 1 1 11 11 ARG HD3 H 1 3.026 0.000 . . . . . . A 11 ARG HD3 . 30291 1 66 . 1 1 11 11 ARG HE H 1 7.034 0.002 . . . . . . A 11 ARG HE . 30291 1 67 . 1 1 11 11 ARG CA C 13 57.653 0.000 . . . . . . A 11 ARG CA . 30291 1 68 . 1 1 11 11 ARG CB C 13 30.142 0.005 . . . . . . A 11 ARG CB . 30291 1 69 . 1 1 11 11 ARG CG C 13 26.391 0.000 . . . . . . A 11 ARG CG . 30291 1 70 . 1 1 11 11 ARG N N 15 124.459 0.000 . . . . . . A 11 ARG N . 30291 1 71 . 1 1 11 11 ARG NE N 15 124.819 0.000 . . . . . . A 11 ARG NE . 30291 1 72 . 1 1 12 12 CYS H H 1 7.753 0.002 . . . . . . A 12 CYS H . 30291 1 73 . 1 1 12 12 CYS HA H 1 4.887 0.000 . . . . . . A 12 CYS HA . 30291 1 74 . 1 1 12 12 CYS HB2 H 1 2.946 0.003 . . . . . . A 12 CYS HB2 . 30291 1 75 . 1 1 12 12 CYS HB3 H 1 2.734 0.002 . . . . . . A 12 CYS HB3 . 30291 1 76 . 1 1 12 12 CYS CB C 13 46.501 0.011 . . . . . . A 12 CYS CB . 30291 1 77 . 1 1 12 12 CYS N N 15 119.838 0.000 . . . . . . A 12 CYS N . 30291 1 78 . 1 1 13 13 ARG H H 1 8.426 0.002 . . . . . . A 13 ARG H . 30291 1 79 . 1 1 13 13 ARG HA H 1 4.800 0.000 . . . . . . A 13 ARG HA . 30291 1 80 . 1 1 13 13 ARG HB2 H 1 1.769 0.005 . . . . . . A 13 ARG HB2 . 30291 1 81 . 1 1 13 13 ARG HB3 H 1 2.072 0.005 . . . . . . A 13 ARG HB3 . 30291 1 82 . 1 1 13 13 ARG HG2 H 1 1.570 0.006 . . . . . . A 13 ARG HG2 . 30291 1 83 . 1 1 13 13 ARG HG3 H 1 1.570 0.006 . . . . . . A 13 ARG HG3 . 30291 1 84 . 1 1 13 13 ARG HD2 H 1 3.213 0.000 . . . . . . A 13 ARG HD2 . 30291 1 85 . 1 1 13 13 ARG HD3 H 1 3.128 0.000 . . . . . . A 13 ARG HD3 . 30291 1 86 . 1 1 13 13 ARG HE H 1 6.887 0.002 . . . . . . A 13 ARG HE . 30291 1 87 . 1 1 13 13 ARG CB C 13 35.263 0.013 . . . . . . A 13 ARG CB . 30291 1 88 . 1 1 13 13 ARG N N 15 123.550 0.000 . . . . . . A 13 ARG N . 30291 1 89 . 1 1 13 13 ARG NE N 15 124.610 0.000 . . . . . . A 13 ARG NE . 30291 1 90 . 1 1 14 14 PHE H H 1 9.746 0.003 . . . . . . A 14 PHE H . 30291 1 91 . 1 1 14 14 PHE HA H 1 4.439 0.001 . . . . . . A 14 PHE HA . 30291 1 92 . 1 1 14 14 PHE HB2 H 1 3.327 0.002 . . . . . . A 14 PHE HB2 . 30291 1 93 . 1 1 14 14 PHE HB3 H 1 2.894 0.003 . . . . . . A 14 PHE HB3 . 30291 1 94 . 1 1 14 14 PHE HD1 H 1 7.093 0.001 . . . . . . A 14 PHE HD1 . 30291 1 95 . 1 1 14 14 PHE HD2 H 1 7.093 0.001 . . . . . . A 14 PHE HD2 . 30291 1 96 . 1 1 14 14 PHE HE1 H 1 7.151 0.000 . . . . . . A 14 PHE HE1 . 30291 1 97 . 1 1 14 14 PHE HE2 H 1 7.151 0.000 . . . . . . A 14 PHE HE2 . 30291 1 98 . 1 1 14 14 PHE CA C 13 61.807 0.000 . . . . . . A 14 PHE CA . 30291 1 99 . 1 1 14 14 PHE CB C 13 37.757 0.019 . . . . . . A 14 PHE CB . 30291 1 100 . 1 1 14 14 PHE N N 15 130.168 0.000 . . . . . . A 14 PHE N . 30291 1 101 . 1 1 15 15 ALA H H 1 8.709 0.001 . . . . . . A 15 ALA H . 30291 1 102 . 1 1 15 15 ALA HA H 1 3.886 0.002 . . . . . . A 15 ALA HA . 30291 1 103 . 1 1 15 15 ALA HB1 H 1 1.277 0.000 . . . . . . A 15 ALA HB1 . 30291 1 104 . 1 1 15 15 ALA HB2 H 1 1.277 0.000 . . . . . . A 15 ALA HB2 . 30291 1 105 . 1 1 15 15 ALA HB3 H 1 1.277 0.000 . . . . . . A 15 ALA HB3 . 30291 1 106 . 1 1 15 15 ALA CA C 13 54.097 0.000 . . . . . . A 15 ALA CA . 30291 1 107 . 1 1 15 15 ALA CB C 13 18.346 0.000 . . . . . . A 15 ALA CB . 30291 1 108 . 1 1 15 15 ALA N N 15 119.800 0.000 . . . . . . A 15 ALA N . 30291 1 109 . 1 1 16 16 CYS H H 1 7.019 0.003 . . . . . . A 16 CYS H . 30291 1 110 . 1 1 16 16 CYS HA H 1 4.145 0.002 . . . . . . A 16 CYS HA . 30291 1 111 . 1 1 16 16 CYS HB2 H 1 3.672 0.003 . . . . . . A 16 CYS HB2 . 30291 1 112 . 1 1 16 16 CYS HB3 H 1 3.085 0.002 . . . . . . A 16 CYS HB3 . 30291 1 113 . 1 1 16 16 CYS CA C 13 55.042 0.000 . . . . . . A 16 CYS CA . 30291 1 114 . 1 1 16 16 CYS CB C 13 43.254 0.005 . . . . . . A 16 CYS CB . 30291 1 115 . 1 1 16 16 CYS N N 15 112.417 0.000 . . . . . . A 16 CYS N . 30291 1 116 . 1 1 17 17 CYS H H 1 7.666 0.004 . . . . . . A 17 CYS H . 30291 1 117 . 1 1 17 17 CYS HA H 1 4.306 0.002 . . . . . . A 17 CYS HA . 30291 1 118 . 1 1 17 17 CYS HB2 H 1 2.969 0.002 . . . . . . A 17 CYS HB2 . 30291 1 119 . 1 1 17 17 CYS HB3 H 1 2.507 0.002 . . . . . . A 17 CYS HB3 . 30291 1 120 . 1 1 17 17 CYS CB C 13 40.588 0.025 . . . . . . A 17 CYS CB . 30291 1 121 . 1 1 17 17 CYS N N 15 119.043 0.000 . . . . . . A 17 CYS N . 30291 1 stop_ save_