################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19697 _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 $chemical_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-13C HSQC aliphatic' . . . 19697 1 2 '2D 1H-1H NOESY' . . . 19697 1 3 '2D 1H-1H TOCSY' . . . 19697 1 4 '2D 1H-1H NOESY' . . . 19697 1 5 '2D 1H-1H TOCSY' . . . 19697 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $Analysis . . 19697 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.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 THR HA H 1 4.073 0.006 . 1 . . . A 1 THR HA . 19697 1 2 . 1 1 1 1 THR HB H 1 3.626 0.006 . 1 . . . A 1 THR HB . 19697 1 3 . 1 1 1 1 THR HG21 H 1 1.259 0.011 . 1 . . . A 1 THR HG1 . 19697 1 4 . 1 1 1 1 THR HG22 H 1 1.259 0.011 . 1 . . . A 1 THR HG1 . 19697 1 5 . 1 1 1 1 THR HG23 H 1 1.259 0.011 . 1 . . . A 1 THR HG1 . 19697 1 6 . 1 1 1 1 THR CA C 13 70.180 0.000 . 1 . . . A 1 THR CA . 19697 1 7 . 1 1 1 1 THR CB C 13 65.056 0.000 . 1 . . . A 1 THR CB . 19697 1 8 . 1 1 1 1 THR CG2 C 13 21.401 0.000 . 1 . . . A 1 THR CG2 . 19697 1 9 . 1 1 2 2 ARG H H 1 7.138 0.004 . 1 . . . A 2 ARG H . 19697 1 10 . 1 1 2 2 ARG HA H 1 4.442 0.006 . 1 . . . A 2 ARG HA . 19697 1 11 . 1 1 2 2 ARG HB2 H 1 1.671 0.000 . 2 . . . A 2 ARG HB2 . 19697 1 12 . 1 1 2 2 ARG HB3 H 1 1.855 0.013 . 2 . . . A 2 ARG HB3 . 19697 1 13 . 1 1 2 2 ARG HG2 H 1 1.594 0.010 . 2 . . . A 2 ARG HG2 . 19697 1 14 . 1 1 2 2 ARG HG3 H 1 1.672 0.010 . 2 . . . A 2 ARG HG3 . 19697 1 15 . 1 1 2 2 ARG HD3 H 1 3.195 0.006 . 1 . . . A 2 ARG HD3 . 19697 1 16 . 1 1 2 2 ARG CA C 13 55.494 0.000 . 1 . . . A 2 ARG CA . 19697 1 17 . 1 1 2 2 ARG CB C 13 31.602 0.008 . 1 . . . A 2 ARG CB . 19697 1 18 . 1 1 2 2 ARG CG C 13 26.811 0.036 . 1 . . . A 2 ARG CG . 19697 1 19 . 1 1 2 2 ARG CD C 13 43.421 0.000 . 1 . . . A 2 ARG CD . 19697 1 20 . 1 1 3 3 ILE H H 1 8.528 0.003 . 1 . . . A 3 ILE H . 19697 1 21 . 1 1 3 3 ILE HA H 1 3.940 0.019 . 1 . . . A 3 ILE HA . 19697 1 22 . 1 1 3 3 ILE HB H 1 1.884 0.008 . 1 . . . A 3 ILE HB . 19697 1 23 . 1 1 3 3 ILE HG12 H 1 1.318 0.009 . 2 . . . A 3 ILE HG12 . 19697 1 24 . 1 1 3 3 ILE HG13 H 1 1.086 0.008 . 2 . . . A 3 ILE HG13 . 19697 1 25 . 1 1 3 3 ILE HG21 H 1 0.715 0.014 . 1 . . . A 3 ILE HG21 . 19697 1 26 . 1 1 3 3 ILE HG22 H 1 0.715 0.014 . 1 . . . A 3 ILE HG22 . 19697 1 27 . 1 1 3 3 ILE HG23 H 1 0.715 0.014 . 1 . . . A 3 ILE HG23 . 19697 1 28 . 1 1 3 3 ILE HD11 H 1 0.773 0.011 . 1 . . . A 3 ILE HD11 . 19697 1 29 . 1 1 3 3 ILE HD12 H 1 0.773 0.011 . 1 . . . A 3 ILE HD12 . 19697 1 30 . 1 1 3 3 ILE HD13 H 1 0.773 0.011 . 1 . . . A 3 ILE HD13 . 19697 1 31 . 1 1 3 3 ILE CA C 13 62.620 0.000 . 1 . . . A 3 ILE CA . 19697 1 32 . 1 1 3 3 ILE CB C 13 37.664 0.000 . 1 . . . A 3 ILE CB . 19697 1 33 . 1 1 3 3 ILE CG1 C 13 27.114 0.006 . 1 . . . A 3 ILE CG1 . 19697 1 34 . 1 1 3 3 ILE CG2 C 13 13.108 0.000 . 1 . . . A 3 ILE CG2 . 19697 1 35 . 1 1 3 3 ILE CD1 C 13 17.402 0.000 . 1 . . . A 3 ILE CD1 . 19697 1 36 . 1 1 4 4 CYS H H 1 7.479 0.005 . 1 . . . A 4 CYS H . 19697 1 37 . 1 1 4 4 CYS HA H 1 4.873 0.008 . 1 . . . A 4 CYS HA . 19697 1 38 . 1 1 4 4 CYS HB2 H 1 3.752 0.010 . 2 . . . A 4 CYS HB2 . 19697 1 39 . 1 1 4 4 CYS HB3 H 1 2.747 0.007 . 2 . . . A 4 CYS HB3 . 19697 1 40 . 1 1 4 4 CYS CA C 13 53.889 0.000 . 1 . . . A 4 CYS CA . 19697 1 41 . 1 1 4 4 CYS CB C 13 39.656 0.007 . 1 . . . A 4 CYS CB . 19697 1 42 . 1 1 5 5 CYS H H 1 8.911 0.005 . 1 . . . A 5 CYS H . 19697 1 43 . 1 1 5 5 CYS HA H 1 5.448 0.007 . 1 . . . A 5 CYS HA . 19697 1 44 . 1 1 5 5 CYS HB2 H 1 2.579 0.014 . 2 . . . A 5 CYS HB2 . 19697 1 45 . 1 1 5 5 CYS HB3 H 1 4.297 0.009 . 2 . . . A 5 CYS HB3 . 19697 1 46 . 1 1 5 5 CYS CA C 13 55.112 0.000 . 1 . . . A 5 CYS CA . 19697 1 47 . 1 1 5 5 CYS CB C 13 48.601 0.005 . 1 . . . A 5 CYS CB . 19697 1 48 . 1 1 6 6 GLY H H 1 8.775 0.004 . 1 . . . A 6 GLY H . 19697 1 49 . 1 1 6 6 GLY HA2 H 1 4.501 0.013 . 2 . . . A 6 GLY HA2 . 19697 1 50 . 1 1 6 6 GLY HA3 H 1 4.097 0.014 . 2 . . . A 6 GLY HA3 . 19697 1 51 . 1 1 6 6 GLY CA C 13 44.988 0.057 . 1 . . . A 6 GLY CA . 19697 1 52 . 1 1 7 7 CYS H H 1 8.549 0.005 . 1 . . . A 7 CYS H . 19697 1 53 . 1 1 7 7 CYS HA H 1 5.886 0.008 . 1 . . . A 7 CYS HA . 19697 1 54 . 1 1 7 7 CYS HB2 H 1 2.692 0.010 . 2 . . . A 7 CYS HB2 . 19697 1 55 . 1 1 7 7 CYS HB3 H 1 3.040 0.008 . 2 . . . A 7 CYS HB3 . 19697 1 56 . 1 1 7 7 CYS CA C 13 55.230 0.000 . 1 . . . A 7 CYS CA . 19697 1 57 . 1 1 7 7 CYS CB C 13 49.511 0.028 . 1 . . . A 7 CYS CB . 19697 1 58 . 1 1 8 8 TYR H H 1 8.822 0.004 . 1 . . . A 8 TYR H . 19697 1 59 . 1 1 8 8 TYR HA H 1 4.969 0.001 . 1 . . . A 8 TYR HA . 19697 1 60 . 1 1 8 8 TYR HB3 H 1 3.039 0.008 . 1 . . . A 8 TYR HB3 . 19697 1 61 . 1 1 8 8 TYR HD1 H 1 7.014 0.009 . 3 . . . A 8 TYR HD1 . 19697 1 62 . 1 1 8 8 TYR HD2 H 1 7.014 0.009 . 3 . . . A 8 TYR HD2 . 19697 1 63 . 1 1 8 8 TYR HE1 H 1 6.738 0.009 . 3 . . . A 8 TYR HE1 . 19697 1 64 . 1 1 8 8 TYR HE2 H 1 6.738 0.009 . 3 . . . A 8 TYR HE2 . 19697 1 65 . 1 1 8 8 TYR CB C 13 41.282 0.000 . 1 . . . A 8 TYR CB . 19697 1 66 . 1 1 9 9 TRP H H 1 8.925 0.007 . 1 . . . A 9 TRP H . 19697 1 67 . 1 1 9 9 TRP HA H 1 5.200 0.008 . 1 . . . A 9 TRP HA . 19697 1 68 . 1 1 9 9 TRP HB2 H 1 3.248 0.004 . 2 . . . A 9 TRP HB2 . 19697 1 69 . 1 1 9 9 TRP HB3 H 1 3.330 0.016 . 2 . . . A 9 TRP HB3 . 19697 1 70 . 1 1 9 9 TRP HD1 H 1 7.220 0.005 . 1 . . . A 9 TRP HD1 . 19697 1 71 . 1 1 9 9 TRP HE1 H 1 10.264 0.007 . 1 . . . A 9 TRP HE1 . 19697 1 72 . 1 1 9 9 TRP HE3 H 1 7.687 0.025 . 1 . . . A 9 TRP HE3 . 19697 1 73 . 1 1 9 9 TRP HZ2 H 1 7.269 0.005 . 1 . . . A 9 TRP HZ2 . 19697 1 74 . 1 1 9 9 TRP HZ3 H 1 6.961 0.007 . 1 . . . A 9 TRP HZ3 . 19697 1 75 . 1 1 9 9 TRP HH2 H 1 7.045 0.007 . 1 . . . A 9 TRP HH2 . 19697 1 76 . 1 1 9 9 TRP CA C 13 54.381 0.000 . 1 . . . A 9 TRP CA . 19697 1 77 . 1 1 9 9 TRP CB C 13 30.503 0.068 . 1 . . . A 9 TRP CB . 19697 1 78 . 1 1 10 10 ASN H H 1 7.907 0.005 . 1 . . . A 10 ASN H . 19697 1 79 . 1 1 10 10 ASN HA H 1 5.213 0.005 . 1 . . . A 10 ASN HA . 19697 1 80 . 1 1 10 10 ASN HB2 H 1 2.894 0.013 . 2 . . . A 10 ASN HB2 . 19697 1 81 . 1 1 10 10 ASN HB3 H 1 2.463 0.012 . 2 . . . A 10 ASN HB3 . 19697 1 82 . 1 1 10 10 ASN CB C 13 39.186 0.088 . 1 . . . A 10 ASN CB . 19697 1 83 . 1 1 11 11 GLY H H 1 5.471 0.006 . 1 . . . A 11 GLY H . 19697 1 84 . 1 1 11 11 GLY HA2 H 1 3.509 0.007 . 2 . . . A 11 GLY HA2 . 19697 1 85 . 1 1 11 11 GLY HA3 H 1 4.514 0.010 . 2 . . . A 11 GLY HA3 . 19697 1 86 . 1 1 11 11 GLY CA C 13 45.105 0.002 . 1 . . . A 11 GLY CA . 19697 1 87 . 1 1 12 12 SER H H 1 7.867 0.004 . 1 . . . A 12 SER H . 19697 1 88 . 1 1 12 12 SER HA H 1 4.331 0.006 . 1 . . . A 12 SER HA . 19697 1 89 . 1 1 12 12 SER HB3 H 1 3.621 0.006 . 1 . . . A 12 SER HB3 . 19697 1 90 . 1 1 12 12 SER CA C 13 59.238 0.000 . 1 . . . A 12 SER CA . 19697 1 91 . 1 1 12 12 SER CB C 13 61.767 0.000 . 1 . . . A 12 SER CB . 19697 1 92 . 1 1 13 13 LYS H H 1 7.592 0.017 . 1 . . . A 13 LYS H . 19697 1 93 . 1 1 13 13 LYS HA H 1 4.342 0.006 . 1 . . . A 13 LYS HA . 19697 1 94 . 1 1 13 13 LYS HB2 H 1 1.707 0.007 . 2 . . . A 13 LYS HB2 . 19697 1 95 . 1 1 13 13 LYS HB3 H 1 1.566 0.012 . 2 . . . A 13 LYS HB3 . 19697 1 96 . 1 1 13 13 LYS HG2 H 1 1.175 0.000 . 2 . . . A 13 LYS HG2 . 19697 1 97 . 1 1 13 13 LYS HG3 H 1 0.896 0.008 . 2 . . . A 13 LYS HG3 . 19697 1 98 . 1 1 13 13 LYS HD3 H 1 1.181 0.008 . 1 . . . A 13 LYS HD3 . 19697 1 99 . 1 1 13 13 LYS HE3 H 1 2.863 0.005 . 1 . . . A 13 LYS HE3 . 19697 1 100 . 1 1 13 13 LYS CA C 13 55.276 0.000 . 1 . . . A 13 LYS CA . 19697 1 101 . 1 1 13 13 LYS CB C 13 34.883 0.071 . 1 . . . A 13 LYS CB . 19697 1 102 . 1 1 13 13 LYS CG C 13 22.887 0.004 . 1 . . . A 13 LYS CG . 19697 1 103 . 1 1 13 13 LYS CE C 13 41.565 0.000 . 1 . . . A 13 LYS CE . 19697 1 104 . 1 1 14 14 ASP H H 1 8.560 0.005 . 1 . . . A 14 ASP H . 19697 1 105 . 1 1 14 14 ASP HA H 1 5.198 0.013 . 1 . . . A 14 ASP HA . 19697 1 106 . 1 1 14 14 ASP HB2 H 1 2.401 0.008 . 2 . . . A 14 ASP HB2 . 19697 1 107 . 1 1 14 14 ASP HB3 H 1 2.545 0.006 . 2 . . . A 14 ASP HB3 . 19697 1 108 . 1 1 14 14 ASP CB C 13 41.668 0.041 . 1 . . . A 14 ASP CB . 19697 1 109 . 1 1 15 15 VAL H H 1 9.221 0.006 . 1 . . . A 15 VAL H . 19697 1 110 . 1 1 15 15 VAL HA H 1 4.056 0.009 . 1 . . . A 15 VAL HA . 19697 1 111 . 1 1 15 15 VAL HB H 1 1.443 0.014 . 1 . . . A 15 VAL HB . 19697 1 112 . 1 1 15 15 VAL HG11 H 1 0.856 0.009 . 2 . . . A 15 VAL HG11 . 19697 1 113 . 1 1 15 15 VAL HG12 H 1 0.856 0.009 . 2 . . . A 15 VAL HG12 . 19697 1 114 . 1 1 15 15 VAL HG13 H 1 0.856 0.009 . 2 . . . A 15 VAL HG13 . 19697 1 115 . 1 1 15 15 VAL HG21 H 1 0.682 0.012 . 2 . . . A 15 VAL HG21 . 19697 1 116 . 1 1 15 15 VAL HG22 H 1 0.682 0.012 . 2 . . . A 15 VAL HG22 . 19697 1 117 . 1 1 15 15 VAL HG23 H 1 0.682 0.012 . 2 . . . A 15 VAL HG23 . 19697 1 118 . 1 1 15 15 VAL CA C 13 61.862 0.000 . 1 . . . A 15 VAL CA . 19697 1 119 . 1 1 15 15 VAL CB C 13 32.589 0.000 . 1 . . . A 15 VAL CB . 19697 1 120 . 1 1 15 15 VAL CG1 C 13 21.065 0.000 . 2 . . . A 15 VAL CG1 . 19697 1 121 . 1 1 15 15 VAL CG2 C 13 21.079 0.000 . 2 . . . A 15 VAL CG2 . 19697 1 122 . 1 1 16 16 CYS H H 1 9.018 0.005 . 1 . . . A 16 CYS H . 19697 1 123 . 1 1 16 16 CYS HA H 1 5.731 0.008 . 1 . . . A 16 CYS HA . 19697 1 124 . 1 1 16 16 CYS HB3 H 1 2.968 0.007 . 1 . . . A 16 CYS HB3 . 19697 1 125 . 1 1 16 16 CYS CA C 13 55.222 0.000 . 1 . . . A 16 CYS CA . 19697 1 126 . 1 1 16 16 CYS CB C 13 47.318 0.000 . 1 . . . A 16 CYS CB . 19697 1 127 . 1 1 17 17 SER H H 1 8.890 0.005 . 1 . . . A 17 SER H . 19697 1 128 . 1 1 17 17 SER HA H 1 4.697 0.007 . 1 . . . A 17 SER HA . 19697 1 129 . 1 1 17 17 SER HB2 H 1 3.857 0.008 . 2 . . . A 17 SER HB2 . 19697 1 130 . 1 1 17 17 SER HB3 H 1 3.953 0.007 . 2 . . . A 17 SER HB3 . 19697 1 131 . 1 1 17 17 SER CA C 13 56.982 0.000 . 1 . . . A 17 SER CA . 19697 1 132 . 1 1 17 17 SER CB C 13 65.236 0.024 . 1 . . . A 17 SER CB . 19697 1 133 . 1 1 18 18 GLN H H 1 9.032 0.007 . 1 . . . A 18 GLN H . 19697 1 134 . 1 1 18 18 GLN HA H 1 5.615 0.010 . 1 . . . A 18 GLN HA . 19697 1 135 . 1 1 18 18 GLN HB2 H 1 2.401 0.000 . 2 . . . A 18 GLN HB2 . 19697 1 136 . 1 1 18 18 GLN HB3 H 1 1.960 0.006 . 2 . . . A 18 GLN HB3 . 19697 1 137 . 1 1 18 18 GLN HG2 H 1 2.395 0.008 . 2 . . . A 18 GLN HG2 . 19697 1 138 . 1 1 18 18 GLN HG3 H 1 2.314 0.007 . 2 . . . A 18 GLN HG3 . 19697 1 139 . 1 1 18 18 GLN CA C 13 55.183 0.000 . 1 . . . A 18 GLN CA . 19697 1 140 . 1 1 18 18 GLN CB C 13 29.848 0.033 . 1 . . . A 18 GLN CB . 19697 1 141 . 1 1 18 18 GLN CG C 13 33.793 0.004 . 1 . . . A 18 GLN CG . 19697 1 142 . 1 1 19 19 SER H H 1 8.519 0.006 . 1 . . . A 19 SER H . 19697 1 143 . 1 1 19 19 SER HA H 1 4.358 0.007 . 1 . . . A 19 SER HA . 19697 1 144 . 1 1 19 19 SER HB2 H 1 4.136 0.006 . 2 . . . A 19 SER HB2 . 19697 1 145 . 1 1 19 19 SER HB3 H 1 3.998 0.009 . 2 . . . A 19 SER HB3 . 19697 1 146 . 1 1 19 19 SER CA C 13 61.521 0.000 . 1 . . . A 19 SER CA . 19697 1 147 . 1 1 19 19 SER CB C 13 63.399 0.044 . 1 . . . A 19 SER CB . 19697 1 148 . 1 1 20 20 CYS H H 1 7.557 0.008 . 1 . . . A 20 CYS H . 19697 1 149 . 1 1 20 20 CYS HA H 1 4.521 0.010 . 1 . . . A 20 CYS HA . 19697 1 150 . 1 1 20 20 CYS HB2 H 1 2.859 0.011 . 2 . . . A 20 CYS HB2 . 19697 1 151 . 1 1 20 20 CYS HB3 H 1 3.339 0.007 . 2 . . . A 20 CYS HB3 . 19697 1 152 . 1 1 20 20 CYS CA C 13 55.452 0.000 . 1 . . . A 20 CYS CA . 19697 1 153 . 1 1 20 20 CYS CB C 13 39.659 0.031 . 1 . . . A 20 CYS CB . 19697 1 stop_ save_