################################### # 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 16550 _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-1H TOCSY' . . . 16550 1 2 '2D 1H-1H NOESY' . . . 16550 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 1 $SPARKY . . 16550 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 VAL HB H 1 2.267 0.002 . 1 . . . . 1 V HB . 16550 1 2 . 1 1 1 1 VAL HG11 H 1 1.081 0.002 . 2 . . . . 1 V HG1 . 16550 1 3 . 1 1 1 1 VAL HG12 H 1 1.081 0.002 . 2 . . . . 1 V HG1 . 16550 1 4 . 1 1 1 1 VAL HG13 H 1 1.081 0.002 . 2 . . . . 1 V HG1 . 16550 1 5 . 1 1 1 1 VAL HG21 H 1 0.976 0.002 . 2 . . . . 1 V HG2 . 16550 1 6 . 1 1 1 1 VAL HG22 H 1 0.976 0.002 . 2 . . . . 1 V HG2 . 16550 1 7 . 1 1 1 1 VAL HG23 H 1 0.976 0.002 . 2 . . . . 1 V HG2 . 16550 1 8 . 1 1 2 2 SER H H 1 8.533 0.002 . 1 . . . . 2 S H . 16550 1 9 . 1 1 2 2 SER HA H 1 4.708 0.002 . 1 . . . . 2 S HA . 16550 1 10 . 1 1 2 2 SER HB3 H 1 3.883 0.002 . 2 . . . . 2 S HB3 . 16550 1 11 . 1 1 3 3 VAL H H 1 8.126 0.011 . 1 . . . . 3 V H . 16550 1 12 . 1 1 3 3 VAL HA H 1 4.266 0.011 . 1 . . . . 3 V HA . 16550 1 13 . 1 1 3 3 VAL HB H 1 2.133 0.001 . 1 . . . . 3 V HB . 16550 1 14 . 1 1 3 3 VAL HG11 H 1 0.98 0.001 . 2 . . . . 3 V HG1 . 16550 1 15 . 1 1 3 3 VAL HG12 H 1 0.98 0.001 . 2 . . . . 3 V HG1 . 16550 1 16 . 1 1 3 3 VAL HG13 H 1 0.98 0.001 . 2 . . . . 3 V HG1 . 16550 1 17 . 1 1 4 4 ASP H H 1 8.289 0.003 . 1 . . . . 4 D H . 16550 1 18 . 1 1 4 4 ASP HA H 1 5.056 0.004 . 1 . . . . 4 D HA . 16550 1 19 . 1 1 4 4 ASP HB2 H 1 2.918 0.005 . 2 . . . . 4 D HB2 . 16550 1 20 . 1 1 4 4 ASP HB3 H 1 3.088 0.001 . 2 . . . . 4 D HB3 . 16550 1 21 . 1 1 5 5 PRO HB2 H 1 2.342 0.004 . 2 . . . . 5 P HB2 . 16550 1 22 . 1 1 5 5 PRO HB3 H 1 2.223 0.006 . 2 . . . . 5 P HB3 . 16550 1 23 . 1 1 5 5 PRO HD2 H 1 3.968 0.002 . 2 . . . . 5 P HD2 . 16550 1 24 . 1 1 5 5 PRO HD3 H 1 3.862 0.004 . 2 . . . . 5 P HD3 . 16550 1 25 . 1 1 5 5 PRO HG2 H 1 1.98 0.005 . 2 . . . . 5 P HG2 . 16550 1 26 . 1 1 5 5 PRO HG3 H 1 1.862 0.006 . 2 . . . . 5 P HG3 . 16550 1 27 . 1 1 6 6 PHE H H 1 7.789 0.013 . 1 . . . . 6 F H . 16550 1 28 . 1 1 6 6 PHE HA H 1 4.373 0.011 . 1 . . . . 6 F HA . 16550 1 29 . 1 1 6 6 PHE HB2 H 1 3.18 0.011 . 2 . . . . 6 F HB2 . 16550 1 30 . 1 1 6 6 PHE HB3 H 1 3.059 0.004 . 2 . . . . 6 F HB3 . 16550 1 31 . 1 1 6 6 PHE HD1 H 1 7.325 0.002 . 1 . . . . 6 F HD1 . 16550 1 32 . 1 1 6 6 PHE HE1 H 1 7.165 0.011 . 1 . . . . 6 F HE1 . 16550 1 33 . 1 1 6 6 PHE HZ H 1 6.944 0.002 . 1 . . . . 6 F HZ . 16550 1 34 . 1 1 7 7 TYR H H 1 7.568 0.016 . 1 . . . . 7 Y H . 16550 1 35 . 1 1 7 7 TYR HA H 1 4.2 0.012 . 1 . . . . 7 Y HA . 16550 1 36 . 1 1 7 7 TYR HB2 H 1 3.19 0.008 . 2 . . . . 7 Y HB2 . 16550 1 37 . 1 1 7 7 TYR HB3 H 1 3.139 0.003 . 2 . . . . 7 Y HB3 . 16550 1 38 . 1 1 7 7 TYR HD1 H 1 7.189 0.013 . 1 . . . . 7 Y HD1 . 16550 1 39 . 1 1 7 7 TYR HE1 H 1 6.94 0.003 . 1 . . . . 7 Y HE1 . 16550 1 40 . 1 1 8 8 GLU H H 1 7.979 0.015 . 1 . . . . 8 E H . 16550 1 41 . 1 1 8 8 GLU HA H 1 4.085 0.016 . 1 . . . . 8 E HA . 16550 1 42 . 1 1 8 8 GLU HB2 H 1 2.23 0.002 . 2 . . . . 8 E HB2 . 16550 1 43 . 1 1 8 8 GLU HG2 H 1 2.558 0.001 . 2 . . . . 8 E HG2 . 16550 1 44 . 1 1 9 9 MET H H 1 8.09 0.002 . 1 . . . . 9 M H . 16550 1 45 . 1 1 9 9 MET HA H 1 4.184 0.011 . 1 . . . . 9 M HA . 16550 1 46 . 1 1 9 9 MET HB2 H 1 2.246 0.009 . 2 . . . . 9 M HB2 . 16550 1 47 . 1 1 9 9 MET HB3 H 1 2.168 0.016 . 2 . . . . 9 M HB3 . 16550 1 48 . 1 1 9 9 MET HG2 H 1 2.744 0.002 . 2 . . . . 9 M HG2 . 16550 1 49 . 1 1 9 9 MET HG3 H 1 2.559 0.004 . 2 . . . . 9 M HG3 . 16550 1 50 . 1 1 10 10 LEU H H 1 8.035 0.007 . 1 . . . . 10 L H . 16550 1 51 . 1 1 10 10 LEU HA H 1 4.017 0.002 . 1 . . . . 10 L HA . 16550 1 52 . 1 1 10 10 LEU HB2 H 1 1.713 0.005 . 2 . . . . 10 L HB2 . 16550 1 53 . 1 1 10 10 LEU HD11 H 1 0.868 0.007 . 1 . . . . 10 L HD1 . 16550 1 54 . 1 1 10 10 LEU HD12 H 1 0.868 0.007 . 1 . . . . 10 L HD1 . 16550 1 55 . 1 1 10 10 LEU HD13 H 1 0.868 0.007 . 1 . . . . 10 L HD1 . 16550 1 56 . 1 1 10 10 LEU HG H 1 1.584 0.002 . 1 . . . . 10 L HG . 16550 1 57 . 1 1 11 11 ALA H H 1 8.323 0.001 . 1 . . . . 11 A H . 16550 1 58 . 1 1 11 11 ALA HA H 1 4.008 0.015 . 1 . . . . 11 A HA . 16550 1 59 . 1 1 11 11 ALA HB1 H 1 1.436 0.002 . 1 . . . . 11 A HB . 16550 1 60 . 1 1 11 11 ALA HB2 H 1 1.436 0.002 . 1 . . . . 11 A HB . 16550 1 61 . 1 1 11 11 ALA HB3 H 1 1.436 0.002 . 1 . . . . 11 A HB . 16550 1 62 . 1 1 12 12 ALA H H 1 8.149 0.002 . 1 . . . . 12 A H . 16550 1 63 . 1 1 12 12 ALA HA H 1 4.141 0.016 . 1 . . . . 12 A HA . 16550 1 64 . 1 1 12 12 ALA HB1 H 1 1.591 0.001 . 1 . . . . 12 A HB . 16550 1 65 . 1 1 12 12 ALA HB2 H 1 1.591 0.001 . 1 . . . . 12 A HB . 16550 1 66 . 1 1 12 12 ALA HB3 H 1 1.591 0.001 . 1 . . . . 12 A HB . 16550 1 67 . 1 1 13 13 ARG H H 1 8.137 0.005 . 1 . . . . 13 R H . 16550 1 68 . 1 1 13 13 ARG HA H 1 4.024 0.011 . 1 . . . . 13 R HA . 16550 1 69 . 1 1 13 13 ARG HB2 H 1 2.037 0.003 . 2 . . . . 13 R HB2 . 16550 1 70 . 1 1 13 13 ARG HB3 H 1 1.898 0.002 . 2 . . . . 13 R HB3 . 16550 1 71 . 1 1 13 13 ARG HD2 H 1 3.187 0.001 . 2 . . . . 13 R HD2 . 16550 1 72 . 1 1 13 13 ARG HG2 H 1 1.699 0.001 . 2 . . . . 13 R HG2 . 16550 1 73 . 1 1 13 13 ARG HH11 H 1 7.181 0.010 . 2 . . . . 13 R HH11 . 16550 1 74 . 1 1 14 14 LYS H H 1 8.384 0.006 . 1 . . . . 14 K H . 16550 1 75 . 1 1 14 14 LYS HA H 1 4.031 0.023 . 1 . . . . 14 K HA . 16550 1 76 . 1 1 14 14 LYS HB2 H 1 1.694 0.006 . 2 . . . . 14 K HB2 . 16550 1 77 . 1 1 14 14 LYS HD2 H 1 1.618 0.002 . 2 . . . . 14 K HD2 . 16550 1 78 . 1 1 14 14 LYS HE2 H 1 2.966 0.002 . 2 . . . . 14 K HE2 . 16550 1 79 . 1 1 14 14 LYS HG2 H 1 1.434 0.002 . 2 . . . . 14 K HG2 . 16550 1 80 . 1 1 15 15 LYS H H 1 8.248 0.008 . 1 . . . . 15 K H . 16550 1 81 . 1 1 15 15 LYS HA H 1 4.096 0.006 . 1 . . . . 15 K HA . 16550 1 82 . 1 1 15 15 LYS HB2 H 1 2.027 0.009 . 2 . . . . 15 K HB2 . 16550 1 83 . 1 1 15 15 LYS HB3 H 1 1.889 0.002 . 2 . . . . 15 K HB3 . 16550 1 84 . 1 1 15 15 LYS HD2 H 1 1.728 0.001 . 2 . . . . 15 K HD2 . 16550 1 85 . 1 1 15 15 LYS HD3 H 1 1.591 0.002 . 2 . . . . 15 K HD3 . 16550 1 86 . 1 1 15 15 LYS HE2 H 1 2.96 0.003 . 2 . . . . 15 K HE2 . 16550 1 87 . 1 1 15 15 LYS HG2 H 1 1.488 0.002 . 2 . . . . 15 K HG2 . 16550 1 88 . 1 1 15 15 LYS HG3 H 1 1.432 0.002 . 2 . . . . 15 K HG3 . 16550 1 89 . 1 1 16 16 ARG H H 1 8.089 0.009 . 1 . . . . 16 R H . 16550 1 90 . 1 1 16 16 ARG HA H 1 4.074 0.015 . 1 . . . . 16 R HA . 16550 1 91 . 1 1 16 16 ARG HB2 H 1 2.031 0.002 . 2 . . . . 16 R HB2 . 16550 1 92 . 1 1 16 16 ARG HB3 H 1 1.892 0.005 . 2 . . . . 16 R HB3 . 16550 1 93 . 1 1 16 16 ARG HD2 H 1 3.222 0.006 . 2 . . . . 16 R HD2 . 16550 1 94 . 1 1 16 16 ARG HG2 H 1 1.794 0.005 . 2 . . . . 16 R HG2 . 16550 1 95 . 1 1 16 16 ARG HG3 H 1 1.716 0.002 . 2 . . . . 16 R HG3 . 16550 1 96 . 1 1 16 16 ARG HH11 H 1 7.305 0.001 . 2 . . . . 16 R HH11 . 16550 1 97 . 1 1 17 17 ILE H H 1 8.363 0.005 . 1 . . . . 17 I H . 16550 1 98 . 1 1 17 17 ILE HA H 1 3.868 0.014 . 1 . . . . 17 I HA . 16550 1 99 . 1 1 17 17 ILE HB H 1 2 0.013 . 1 . . . . 17 I HB . 16550 1 100 . 1 1 17 17 ILE HD11 H 1 0.892 0.002 . 1 . . . . 17 I HD1 . 16550 1 101 . 1 1 17 17 ILE HD12 H 1 0.892 0.002 . 1 . . . . 17 I HD1 . 16550 1 102 . 1 1 17 17 ILE HD13 H 1 0.892 0.002 . 1 . . . . 17 I HD1 . 16550 1 103 . 1 1 17 17 ILE HG12 H 1 1.227 0.001 . 2 . . . . 17 I HG12 . 16550 1 104 . 1 1 17 17 ILE HG21 H 1 0.985 0.002 . 1 . . . . 17 I HG2 . 16550 1 105 . 1 1 17 17 ILE HG22 H 1 0.985 0.002 . 1 . . . . 17 I HG2 . 16550 1 106 . 1 1 17 17 ILE HG23 H 1 0.985 0.002 . 1 . . . . 17 I HG2 . 16550 1 107 . 1 1 18 18 SER H H 1 7.996 0.008 . 1 . . . . 18 S H . 16550 1 108 . 1 1 18 18 SER HA H 1 4.393 0.007 . 1 . . . . 18 S HA . 16550 1 109 . 1 1 18 18 SER HB2 H 1 3.858 0.002 . 2 . . . . 18 S HB2 . 16550 1 110 . 1 1 19 19 VAL H H 1 8.001 0.002 . 1 . . . . 19 V H . 16550 1 111 . 1 1 19 19 VAL HA H 1 3.867 0.004 . 1 . . . . 19 V HA . 16550 1 112 . 1 1 19 19 VAL HB H 1 2.232 0.004 . 1 . . . . 19 V HB . 16550 1 113 . 1 1 19 19 VAL HG11 H 1 1.108 0.002 . 2 . . . . 19 V HG1 . 16550 1 114 . 1 1 19 19 VAL HG12 H 1 1.108 0.002 . 2 . . . . 19 V HG1 . 16550 1 115 . 1 1 19 19 VAL HG13 H 1 1.108 0.002 . 2 . . . . 19 V HG1 . 16550 1 116 . 1 1 19 19 VAL HG21 H 1 0.993 0.003 . 2 . . . . 19 V HG2 . 16550 1 117 . 1 1 19 19 VAL HG22 H 1 0.993 0.003 . 2 . . . . 19 V HG2 . 16550 1 118 . 1 1 19 19 VAL HG23 H 1 0.993 0.003 . 2 . . . . 19 V HG2 . 16550 1 119 . 1 1 20 20 LYS H H 1 8.407 0.001 . 1 . . . . 20 K H . 16550 1 120 . 1 1 20 20 LYS HA H 1 4.176 0.013 . 1 . . . . 20 K HA . 16550 1 121 . 1 1 20 20 LYS HB2 H 1 1.946 0.01 . 2 . . . . 20 K HB2 . 16550 1 122 . 1 1 20 20 LYS HB3 H 1 1.735 0.003 . 2 . . . . 20 K HB3 . 16550 1 123 . 1 1 20 20 LYS HD2 H 1 1.621 0.002 . 2 . . . . 20 K HD2 . 16550 1 124 . 1 1 20 20 LYS HE2 H 1 3.011 0.004 . 2 . . . . 20 K HE2 . 16550 1 125 . 1 1 20 20 LYS HG2 H 1 1.537 0.003 . 2 . . . . 20 K HG2 . 16550 1 126 . 1 1 21 21 LYS H H 1 8.054 0.007 . 1 . . . . 21 K H . 16550 1 127 . 1 1 21 21 LYS HA H 1 4.244 0.011 . 1 . . . . 21 K HA . 16550 1 128 . 1 1 21 21 LYS HB2 H 1 2.019 0.004 . 2 . . . . 21 K HB2 . 16550 1 129 . 1 1 21 21 LYS HB3 H 1 1.967 0.003 . 2 . . . . 21 K HB3 . 16550 1 130 . 1 1 21 21 LYS HD2 H 1 1.785 0.002 . 2 . . . . 21 K HD2 . 16550 1 131 . 1 1 21 21 LYS HE2 H 1 3.03 0.002 . 2 . . . . 21 K HE2 . 16550 1 132 . 1 1 21 21 LYS HG2 H 1 1.559 0.002 . 2 . . . . 21 K HG2 . 16550 1 133 . 1 1 22 22 LYS H H 1 7.99 0.015 . 1 . . . . 22 K H . 16550 1 134 . 1 1 22 22 LYS HA H 1 4.282 0.014 . 1 . . . . 22 K HA . 16550 1 135 . 1 1 22 22 LYS HB2 H 1 1.978 0.003 . 2 . . . . 22 K HB2 . 16550 1 136 . 1 1 22 22 LYS HD2 H 1 1.777 0.002 . 2 . . . . 22 K HD2 . 16550 1 137 . 1 1 22 22 LYS HE2 H 1 3.067 0.011 . 2 . . . . 22 K HE2 . 16550 1 138 . 1 1 22 22 LYS HG2 H 1 1.581 0.002 . 2 . . . . 22 K HG2 . 16550 1 139 . 1 1 23 23 GLN H H 1 8.206 0.007 . 1 . . . . 23 Q H . 16550 1 140 . 1 1 23 23 GLN HA H 1 4.298 0.016 . 1 . . . . 23 Q HA . 16550 1 141 . 1 1 23 23 GLN HB2 H 1 2.226 0.002 . 2 . . . . 23 Q HB2 . 16550 1 142 . 1 1 23 23 GLN HE21 H 1 7.337 0.002 . 2 . . . . 23 Q HE21 . 16550 1 143 . 1 1 23 23 GLN HE22 H 1 6.668 0.001 . 2 . . . . 23 Q HE22 . 16550 1 144 . 1 1 23 23 GLN HG2 H 1 2.605 0.004 . 2 . . . . 23 Q HG2 . 16550 1 145 . 1 1 23 23 GLN HG3 H 1 2.454 0.003 . 2 . . . . 23 Q HG3 . 16550 1 146 . 1 1 24 24 GLU H H 1 8.008 0.002 . 1 . . . . 24 E H . 16550 1 147 . 1 1 24 24 GLU HA H 1 4.402 0.007 . 1 . . . . 24 E HA . 16550 1 148 . 1 1 24 24 GLU HB2 H 1 2.231 0.004 . 2 . . . . 24 E HB2 . 16550 1 149 . 1 1 24 24 GLU HB3 H 1 2.119 0.008 . 2 . . . . 24 E HB3 . 16550 1 150 . 1 1 24 24 GLU HG2 H 1 2.63 0.002 . 2 . . . . 24 E HG2 . 16550 1 151 . 1 1 24 24 GLU HG3 H 1 2.563 0.002 . 2 . . . . 24 E HG3 . 16550 1 152 . 1 1 25 25 GLN H H 1 8.001 0.016 . 1 . . . . 25 Q H . 16550 1 153 . 1 1 25 25 GLN HA H 1 4.727 0.002 . 1 . . . . 25 Q HA . 16550 1 154 . 1 1 25 25 GLN HB2 H 1 2.203 0.001 . 2 . . . . 25 Q HB2 . 16550 1 155 . 1 1 25 25 GLN HB3 H 1 2.085 0.002 . 2 . . . . 25 Q HB3 . 16550 1 156 . 1 1 25 25 GLN HG2 H 1 2.497 0.002 . 2 . . . . 25 Q HG2 . 16550 1 stop_ save_