################################### # 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 30729 _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' . . . 30729 1 2 '2D 1H-1H NOESY' . . . 30729 1 3 '2D 1H-15N HSQC' . . . 30729 1 4 '2D 1H-13C HSQC' . . . 30729 1 5 '2D 1H-1H E.COSY' . . . 30729 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 3.916 0.011 . . . . . . A 1 GLY HA2 . 30729 1 2 . 1 . 1 1 1 GLY HA3 H 1 4.303 0.004 . . . . . . A 1 GLY HA3 . 30729 1 3 . 1 . 1 1 1 GLY CA C 13 45.216 0.004 . . . . . . A 1 GLY CA . 30729 1 4 . 1 . 1 1 1 GLY N N 15 108.082 0.000 . . . . . . A 1 GLY N . 30729 1 5 . 1 . 1 2 2 ARG H H 1 7.958 0.006 . . . . . . A 2 ARG H . 30729 1 6 . 1 . 1 2 2 ARG HA H 1 4.473 0.003 . . . . . . A 2 ARG HA . 30729 1 7 . 1 . 1 2 2 ARG HB2 H 1 1.998 0.002 . . . . . . A 2 ARG HB2 . 30729 1 8 . 1 . 1 2 2 ARG HB3 H 1 1.882 0.002 . . . . . . A 2 ARG HB3 . 30729 1 9 . 1 . 1 2 2 ARG HG2 H 1 1.645 0.013 . . . . . . A 2 ARG HG2 . 30729 1 10 . 1 . 1 2 2 ARG HG3 H 1 1.645 0.013 . . . . . . A 2 ARG HG3 . 30729 1 11 . 1 . 1 2 2 ARG HD2 H 1 3.165 0.017 . . . . . . A 2 ARG HD2 . 30729 1 12 . 1 . 1 2 2 ARG HD3 H 1 3.165 0.017 . . . . . . A 2 ARG HD3 . 30729 1 13 . 1 . 1 2 2 ARG HE H 1 7.570 0.011 . . . . . . A 2 ARG HE . 30729 1 14 . 1 . 1 2 2 ARG CA C 13 56.355 0.000 . . . . . . A 2 ARG CA . 30729 1 15 . 1 . 1 2 2 ARG CB C 13 30.861 0.000 . . . . . . A 2 ARG CB . 30729 1 16 . 1 . 1 2 2 ARG CG C 13 27.431 0.000 . . . . . . A 2 ARG CG . 30729 1 17 . 1 . 1 2 2 ARG CD C 13 43.512 0.000 . . . . . . A 2 ARG CD . 30729 1 18 . 1 . 1 2 2 ARG NE N 15 125.183 0.000 . . . . . . A 2 ARG NE . 30729 1 19 . 1 . 1 3 3 RVJ H1 H 1 8.827 0.002 . . . . . . A 3 RVJ H1 . 30729 1 20 . 1 . 1 3 3 RVJ N N 15 117.395 0.000 . . . . . . A 3 RVJ N . 30729 1 21 . 1 . 1 3 3 RVJ CA C 13 56.371 0.000 . . . . . . A 3 RVJ CA . 30729 1 22 . 1 . 1 3 3 RVJ CB C 13 51.020 0.000 . . . . . . A 3 RVJ CB . 30729 1 23 . 1 . 1 3 3 RVJ HA H 1 5.422 0.002 . . . . . . A 3 RVJ HA . 30729 1 24 . 1 . 1 3 3 RVJ HB2 H 1 4.679 0.000 . . . . . . A 3 RVJ HB2 . 30729 1 25 . 1 . 1 3 3 RVJ HB3 H 1 4.679 0.000 . . . . . . A 3 RVJ HB3 . 30729 1 26 . 1 . 1 4 4 THR H H 1 8.434 0.001 . . . . . . A 4 THR H . 30729 1 27 . 1 . 1 4 4 THR HA H 1 4.477 0.003 . . . . . . A 4 THR HA . 30729 1 28 . 1 . 1 4 4 THR HB H 1 4.025 0.005 . . . . . . A 4 THR HB . 30729 1 29 . 1 . 1 4 4 THR HG21 H 1 1.214 0.002 . . . . . . A 4 THR HG21 . 30729 1 30 . 1 . 1 4 4 THR HG22 H 1 1.214 0.002 . . . . . . A 4 THR HG22 . 30729 1 31 . 1 . 1 4 4 THR HG23 H 1 1.214 0.002 . . . . . . A 4 THR HG23 . 30729 1 32 . 1 . 1 4 4 THR CA C 13 61.474 0.000 . . . . . . A 4 THR CA . 30729 1 33 . 1 . 1 4 4 THR CB C 13 70.870 0.000 . . . . . . A 4 THR CB . 30729 1 34 . 1 . 1 4 4 THR CG2 C 13 21.643 0.000 . . . . . . A 4 THR CG2 . 30729 1 35 . 1 . 1 5 5 LYS H H 1 8.749 0.001 . . . . . . A 5 LYS H . 30729 1 36 . 1 . 1 5 5 LYS HA H 1 4.430 0.006 . . . . . . A 5 LYS HA . 30729 1 37 . 1 . 1 5 5 LYS HB2 H 1 2.000 0.002 . . . . . . A 5 LYS HB2 . 30729 1 38 . 1 . 1 5 5 LYS HB3 H 1 1.774 0.008 . . . . . . A 5 LYS HB3 . 30729 1 39 . 1 . 1 5 5 LYS HG2 H 1 1.594 0.002 . . . . . . A 5 LYS HG2 . 30729 1 40 . 1 . 1 5 5 LYS HG3 H 1 1.522 0.001 . . . . . . A 5 LYS HG3 . 30729 1 41 . 1 . 1 5 5 LYS HD2 H 1 1.771 0.003 . . . . . . A 5 LYS HD2 . 30729 1 42 . 1 . 1 5 5 LYS HD3 H 1 1.771 0.003 . . . . . . A 5 LYS HD3 . 30729 1 43 . 1 . 1 5 5 LYS HE2 H 1 3.050 0.001 . . . . . . A 5 LYS HE2 . 30729 1 44 . 1 . 1 5 5 LYS HE3 H 1 3.050 0.001 . . . . . . A 5 LYS HE3 . 30729 1 45 . 1 . 1 5 5 LYS HZ1 H 1 7.511 0.000 . . . . . . A 5 LYS HZ1 . 30729 1 46 . 1 . 1 5 5 LYS HZ2 H 1 7.511 0.000 . . . . . . A 5 LYS HZ2 . 30729 1 47 . 1 . 1 5 5 LYS HZ3 H 1 7.511 0.000 . . . . . . A 5 LYS HZ3 . 30729 1 48 . 1 . 1 5 5 LYS CA C 13 55.746 0.000 . . . . . . A 5 LYS CA . 30729 1 49 . 1 . 1 5 5 LYS CB C 13 30.227 0.036 . . . . . . A 5 LYS CB . 30729 1 50 . 1 . 1 5 5 LYS CG C 13 24.958 0.008 . . . . . . A 5 LYS CG . 30729 1 51 . 1 . 1 5 5 LYS CD C 13 29.128 0.000 . . . . . . A 5 LYS CD . 30729 1 52 . 1 . 1 5 5 LYS CE C 13 42.433 0.000 . . . . . . A 5 LYS CE . 30729 1 53 . 1 . 1 5 5 LYS N N 15 126.151 0.000 . . . . . . A 5 LYS N . 30729 1 54 . 1 . 1 6 6 SER H H 1 7.503 0.004 . . . . . . A 6 SER H . 30729 1 55 . 1 . 1 6 6 SER HA H 1 4.390 0.005 . . . . . . A 6 SER HA . 30729 1 56 . 1 . 1 6 6 SER HB2 H 1 3.933 0.004 . . . . . . A 6 SER HB2 . 30729 1 57 . 1 . 1 6 6 SER HB3 H 1 3.679 0.003 . . . . . . A 6 SER HB3 . 30729 1 58 . 1 . 1 6 6 SER CA C 13 57.097 0.000 . . . . . . A 6 SER CA . 30729 1 59 . 1 . 1 6 6 SER CB C 13 64.647 0.004 . . . . . . A 6 SER CB . 30729 1 60 . 1 . 1 6 6 SER N N 15 114.318 0.000 . . . . . . A 6 SER N . 30729 1 61 . 1 . 1 7 7 ILE H H 1 8.183 0.004 . . . . . . A 7 ILE H . 30729 1 62 . 1 . 1 7 7 ILE HA H 1 4.308 0.003 . . . . . . A 7 ILE HA . 30729 1 63 . 1 . 1 7 7 ILE HB H 1 1.805 0.004 . . . . . . A 7 ILE HB . 30729 1 64 . 1 . 1 7 7 ILE HG12 H 1 1.457 0.003 . . . . . . A 7 ILE HG12 . 30729 1 65 . 1 . 1 7 7 ILE HG13 H 1 1.062 0.003 . . . . . . A 7 ILE HG13 . 30729 1 66 . 1 . 1 7 7 ILE HG21 H 1 0.831 0.006 . . . . . . A 7 ILE HG21 . 30729 1 67 . 1 . 1 7 7 ILE HG22 H 1 0.831 0.006 . . . . . . A 7 ILE HG22 . 30729 1 68 . 1 . 1 7 7 ILE HG23 H 1 0.831 0.006 . . . . . . A 7 ILE HG23 . 30729 1 69 . 1 . 1 7 7 ILE HD11 H 1 0.831 0.006 . . . . . . A 7 ILE HD11 . 30729 1 70 . 1 . 1 7 7 ILE HD12 H 1 0.831 0.006 . . . . . . A 7 ILE HD12 . 30729 1 71 . 1 . 1 7 7 ILE HD13 H 1 0.831 0.006 . . . . . . A 7 ILE HD13 . 30729 1 72 . 1 . 1 7 7 ILE CA C 13 58.247 0.000 . . . . . . A 7 ILE CA . 30729 1 73 . 1 . 1 7 7 ILE CB C 13 39.203 0.000 . . . . . . A 7 ILE CB . 30729 1 74 . 1 . 1 7 7 ILE CG1 C 13 27.138 0.017 . . . . . . A 7 ILE CG1 . 30729 1 75 . 1 . 1 7 7 ILE CG2 C 13 17.157 0.000 . . . . . . A 7 ILE CG2 . 30729 1 76 . 1 . 1 7 7 ILE CD1 C 13 12.871 0.000 . . . . . . A 7 ILE CD1 . 30729 1 77 . 1 . 1 7 7 ILE N N 15 118.610 0.000 . . . . . . A 7 ILE N . 30729 1 78 . 1 . 1 8 8 PRO HA H 1 5.096 0.003 . . . . . . A 8 PRO HA . 30729 1 79 . 1 . 1 8 8 PRO HB2 H 1 2.409 0.002 . . . . . . A 8 PRO HB2 . 30729 1 80 . 1 . 1 8 8 PRO HB3 H 1 2.053 0.005 . . . . . . A 8 PRO HB3 . 30729 1 81 . 1 . 1 8 8 PRO HG2 H 1 1.942 0.003 . . . . . . A 8 PRO HG2 . 30729 1 82 . 1 . 1 8 8 PRO HG3 H 1 1.829 0.007 . . . . . . A 8 PRO HG3 . 30729 1 83 . 1 . 1 8 8 PRO HD2 H 1 3.608 0.002 . . . . . . A 8 PRO HD2 . 30729 1 84 . 1 . 1 8 8 PRO HD3 H 1 3.500 0.003 . . . . . . A 8 PRO HD3 . 30729 1 85 . 1 . 1 8 8 PRO CA C 13 62.354 0.000 . . . . . . A 8 PRO CA . 30729 1 86 . 1 . 1 8 8 PRO CB C 13 32.998 0.062 . . . . . . A 8 PRO CB . 30729 1 87 . 1 . 1 8 8 PRO CG C 13 24.721 0.010 . . . . . . A 8 PRO CG . 30729 1 88 . 1 . 1 8 8 PRO CD C 13 50.150 0.005 . . . . . . A 8 PRO CD . 30729 1 89 . 1 . 1 9 9 PRO HA H 1 4.332 0.006 . . . . . . A 9 PRO HA . 30729 1 90 . 1 . 1 9 9 PRO HB2 H 1 2.410 0.002 . . . . . . A 9 PRO HB2 . 30729 1 91 . 1 . 1 9 9 PRO HB3 H 1 2.127 0.015 . . . . . . A 9 PRO HB3 . 30729 1 92 . 1 . 1 9 9 PRO HG2 H 1 2.140 0.011 . . . . . . A 9 PRO HG2 . 30729 1 93 . 1 . 1 9 9 PRO HG3 H 1 2.148 0.006 . . . . . . A 9 PRO HG3 . 30729 1 94 . 1 . 1 9 9 PRO HD2 H 1 3.784 0.001 . . . . . . A 9 PRO HD2 . 30729 1 95 . 1 . 1 9 9 PRO HD3 H 1 3.707 0.002 . . . . . . A 9 PRO HD3 . 30729 1 96 . 1 . 1 9 9 PRO CA C 13 63.686 0.000 . . . . . . A 9 PRO CA . 30729 1 97 . 1 . 1 9 9 PRO CB C 13 31.902 0.000 . . . . . . A 9 PRO CB . 30729 1 98 . 1 . 1 9 9 PRO CG C 13 27.541 0.000 . . . . . . A 9 PRO CG . 30729 1 99 . 1 . 1 9 9 PRO CD C 13 50.755 0.014 . . . . . . A 9 PRO CD . 30729 1 100 . 1 . 1 10 10 ILE H H 1 7.349 0.004 . . . . . . A 10 ILE H . 30729 1 101 . 1 . 1 10 10 ILE HA H 1 4.220 0.005 . . . . . . A 10 ILE HA . 30729 1 102 . 1 . 1 10 10 ILE HB H 1 1.533 0.004 . . . . . . A 10 ILE HB . 30729 1 103 . 1 . 1 10 10 ILE HG12 H 1 1.236 0.008 . . . . . . A 10 ILE HG12 . 30729 1 104 . 1 . 1 10 10 ILE HG13 H 1 0.864 0.006 . . . . . . A 10 ILE HG13 . 30729 1 105 . 1 . 1 10 10 ILE HG21 H 1 0.574 0.003 . . . . . . A 10 ILE HG21 . 30729 1 106 . 1 . 1 10 10 ILE HG22 H 1 0.574 0.003 . . . . . . A 10 ILE HG22 . 30729 1 107 . 1 . 1 10 10 ILE HG23 H 1 0.574 0.003 . . . . . . A 10 ILE HG23 . 30729 1 108 . 1 . 1 10 10 ILE HD11 H 1 0.740 0.004 . . . . . . A 10 ILE HD11 . 30729 1 109 . 1 . 1 10 10 ILE HD12 H 1 0.740 0.004 . . . . . . A 10 ILE HD12 . 30729 1 110 . 1 . 1 10 10 ILE HD13 H 1 0.740 0.004 . . . . . . A 10 ILE HD13 . 30729 1 111 . 1 . 1 10 10 ILE CA C 13 59.876 0.000 . . . . . . A 10 ILE CA . 30729 1 112 . 1 . 1 10 10 ILE CB C 13 40.174 0.000 . . . . . . A 10 ILE CB . 30729 1 113 . 1 . 1 10 10 ILE CG1 C 13 26.987 0.011 . . . . . . A 10 ILE CG1 . 30729 1 114 . 1 . 1 10 10 ILE CG2 C 13 17.225 0.000 . . . . . . A 10 ILE CG2 . 30729 1 115 . 1 . 1 10 10 ILE CD1 C 13 12.745 0.000 . . . . . . A 10 ILE CD1 . 30729 1 116 . 1 . 1 10 10 ILE N N 15 121.164 0.000 . . . . . . A 10 ILE N . 30729 1 117 . 1 . 1 11 11 2AG H H 1 8.582 0.002 . . . . . . A 11 2AG H . 30729 1 118 . 1 . 1 11 11 2AG H1A H 1 7.432 0.001 . . . . . . A 11 2AG H1A . 30729 1 119 . 1 . 1 11 11 2AG N N 15 124.702 0.000 . . . . . . A 11 2AG N . 30729 1 120 . 1 . 1 11 11 2AG CA C 13 53.711 0.000 . . . . . . A 11 2AG CA . 30729 1 121 . 1 . 1 11 11 2AG CB C 13 29.564 0.004 . . . . . . A 11 2AG CB . 30729 1 122 . 1 . 1 11 11 2AG HA H 1 5.222 0.003 . . . . . . A 11 2AG HA . 30729 1 123 . 1 . 1 11 11 2AG HB2 H 1 3.356 0.012 . . . . . . A 11 2AG HB2 . 30729 1 124 . 1 . 1 11 11 2AG HB3 H 1 2.960 0.002 . . . . . . A 11 2AG HB3 . 30729 1 125 . 1 . 1 12 12 PHE H H 1 8.826 0.008 . . . . . . A 12 PHE H . 30729 1 126 . 1 . 1 12 12 PHE HA H 1 5.035 0.004 . . . . . . A 12 PHE HA . 30729 1 127 . 1 . 1 12 12 PHE HB2 H 1 3.351 0.010 . . . . . . A 12 PHE HB2 . 30729 1 128 . 1 . 1 12 12 PHE HB3 H 1 2.928 0.010 . . . . . . A 12 PHE HB3 . 30729 1 129 . 1 . 1 12 12 PHE HD1 H 1 7.253 0.003 . . . . . . A 12 PHE HD1 . 30729 1 130 . 1 . 1 12 12 PHE HD2 H 1 7.253 0.003 . . . . . . A 12 PHE HD2 . 30729 1 131 . 1 . 1 12 12 PHE CA C 13 56.325 0.000 . . . . . . A 12 PHE CA . 30729 1 132 . 1 . 1 12 12 PHE CB C 13 40.618 0.026 . . . . . . A 12 PHE CB . 30729 1 133 . 1 . 1 13 13 PRO HA H 1 4.450 0.003 . . . . . . A 13 PRO HA . 30729 1 134 . 1 . 1 13 13 PRO HB2 H 1 2.418 0.001 . . . . . . A 13 PRO HB2 . 30729 1 135 . 1 . 1 13 13 PRO HB3 H 1 2.048 0.004 . . . . . . A 13 PRO HB3 . 30729 1 136 . 1 . 1 13 13 PRO HG2 H 1 2.185 0.001 . . . . . . A 13 PRO HG2 . 30729 1 137 . 1 . 1 13 13 PRO HG3 H 1 2.108 0.002 . . . . . . A 13 PRO HG3 . 30729 1 138 . 1 . 1 13 13 PRO HD2 H 1 4.039 0.004 . . . . . . A 13 PRO HD2 . 30729 1 139 . 1 . 1 13 13 PRO HD3 H 1 4.037 0.006 . . . . . . A 13 PRO HD3 . 30729 1 140 . 1 . 1 13 13 PRO CA C 13 64.780 0.000 . . . . . . A 13 PRO CA . 30729 1 141 . 1 . 1 13 13 PRO CB C 13 33.168 0.000 . . . . . . A 13 PRO CB . 30729 1 142 . 1 . 1 13 13 PRO CG C 13 27.658 0.000 . . . . . . A 13 PRO CG . 30729 1 143 . 1 . 1 13 13 PRO CD C 13 51.288 0.032 . . . . . . A 13 PRO CD . 30729 1 144 . 1 . 1 14 14 ASP H H 1 7.975 0.002 . . . . . . A 14 ASP H . 30729 1 145 . 1 . 1 14 14 ASP HA H 1 4.529 0.002 . . . . . . A 14 ASP HA . 30729 1 146 . 1 . 1 14 14 ASP HB2 H 1 3.102 0.014 . . . . . . A 14 ASP HB2 . 30729 1 147 . 1 . 1 14 14 ASP HB3 H 1 2.831 0.015 . . . . . . A 14 ASP HB3 . 30729 1 148 . 1 . 1 14 14 ASP CA C 13 53.648 0.000 . . . . . . A 14 ASP CA . 30729 1 149 . 1 . 1 14 14 ASP CB C 13 38.289 0.001 . . . . . . A 14 ASP CB . 30729 1 150 . 1 . 1 14 14 ASP N N 15 114.974 0.000 . . . . . . A 14 ASP N . 30729 1 stop_ save_