################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 7012 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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' 1 $sample_1 . 7012 1 2 '2D TOCSY' 1 $sample_1 . 7012 1 3 '2D ROESY' 1 $sample_1 . 7012 1 4 '2D 13C HSQC' 1 $sample_1 . 7012 1 5 '2D 13C HSQC-TOCSY' 1 $sample_1 . 7012 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 GLY HA2 H 1 4.225 0.02 . 2 . . . . . . . . 7012 1 2 . 1 1 1 1 GLY HA3 H 1 3.968 0.02 . 2 . . . . . . . . 7012 1 3 . 1 1 1 1 GLY CA C 13 43.283 0.4 . 1 . . . . . . . . 7012 1 4 . 1 1 2 2 PRO HA H 1 4.476 0.02 . 1 . . . . . . . . 7012 1 5 . 1 1 2 2 PRO HB2 H 1 2.360 0.02 . 2 . . . . . . . . 7012 1 6 . 1 1 2 2 PRO HB3 H 1 2.394 0.02 . 2 . . . . . . . . 7012 1 7 . 1 1 2 2 PRO HG2 H 1 2.060 0.02 . 2 . . . . . . . . 7012 1 8 . 1 1 2 2 PRO HG3 H 1 2.099 0.02 . 2 . . . . . . . . 7012 1 9 . 1 1 2 2 PRO HD2 H 1 3.612 0.02 . 2 . . . . . . . . 7012 1 10 . 1 1 2 2 PRO HD3 H 1 3.757 0.02 . 2 . . . . . . . . 7012 1 11 . 1 1 2 2 PRO CA C 13 64.182 0.4 . 1 . . . . . . . . 7012 1 12 . 1 1 2 2 PRO CB C 13 31.808 0.4 . 1 . . . . . . . . 7012 1 13 . 1 1 2 2 PRO CG C 13 26.770 0.4 . 1 . . . . . . . . 7012 1 14 . 1 1 2 2 PRO CD C 13 49.646 0.4 . 1 . . . . . . . . 7012 1 15 . 1 1 3 3 GLU H H 1 9.064 0.02 . 1 . . . . . . . . 7012 1 16 . 1 1 3 3 GLU HA H 1 4.280 0.02 . 1 . . . . . . . . 7012 1 17 . 1 1 3 3 GLU HB2 H 1 2.162 0.02 . 2 . . . . . . . . 7012 1 18 . 1 1 3 3 GLU HB3 H 1 2.070 0.02 . 2 . . . . . . . . 7012 1 19 . 1 1 3 3 GLU HG2 H 1 2.391 0.02 . 2 . . . . . . . . 7012 1 20 . 1 1 3 3 GLU HG3 H 1 2.453 0.02 . 2 . . . . . . . . 7012 1 21 . 1 1 3 3 GLU CA C 13 58.283 0.4 . 1 . . . . . . . . 7012 1 22 . 1 1 3 3 GLU CB C 13 28.261 0.4 . 1 . . . . . . . . 7012 1 23 . 1 1 3 3 GLU CG C 13 35.460 0.4 . 1 . . . . . . . . 7012 1 24 . 1 1 4 4 ALA H H 1 8.153 0.02 . 1 . . . . . . . . 7012 1 25 . 1 1 4 4 ALA HA H 1 4.349 0.02 . 1 . . . . . . . . 7012 1 26 . 1 1 4 4 ALA HB1 H 1 1.545 0.02 . 1 . . . . . . . . 7012 1 27 . 1 1 4 4 ALA HB2 H 1 1.545 0.02 . 1 . . . . . . . . 7012 1 28 . 1 1 4 4 ALA HB3 H 1 1.545 0.02 . 1 . . . . . . . . 7012 1 29 . 1 1 4 4 ALA CA C 13 54.034 0.4 . 1 . . . . . . . . 7012 1 30 . 1 1 4 4 ALA CB C 13 18.227 0.4 . 1 . . . . . . . . 7012 1 31 . 1 1 5 5 SER H H 1 8.160 0.02 . 1 . . . . . . . . 7012 1 32 . 1 1 5 5 SER HA H 1 4.389 0.02 . 1 . . . . . . . . 7012 1 33 . 1 1 5 5 SER HB2 H 1 4.024 0.02 . 2 . . . . . . . . 7012 1 34 . 1 1 5 5 SER HB3 H 1 4.087 0.02 . 2 . . . . . . . . 7012 1 35 . 1 1 5 5 SER CA C 13 60.301 0.4 . 1 . . . . . . . . 7012 1 36 . 1 1 5 5 SER CB C 13 63.184 0.4 . 1 . . . . . . . . 7012 1 37 . 1 1 6 6 ALA H H 1 8.138 0.02 . 1 . . . . . . . . 7012 1 38 . 1 1 6 6 ALA HA H 1 4.185 0.02 . 1 . . . . . . . . 7012 1 39 . 1 1 6 6 ALA HB1 H 1 1.488 0.02 . 1 . . . . . . . . 7012 1 40 . 1 1 6 6 ALA HB2 H 1 1.488 0.02 . 1 . . . . . . . . 7012 1 41 . 1 1 6 6 ALA HB3 H 1 1.488 0.02 . 1 . . . . . . . . 7012 1 42 . 1 1 6 6 ALA CA C 13 54.874 0.4 . 1 . . . . . . . . 7012 1 43 . 1 1 6 6 ALA CB C 13 17.956 0.4 . 1 . . . . . . . . 7012 1 44 . 1 1 7 7 PHE H H 1 8.144 0.02 . 1 . . . . . . . . 7012 1 45 . 1 1 7 7 PHE HA H 1 4.336 0.02 . 1 . . . . . . . . 7012 1 46 . 1 1 7 7 PHE HB2 H 1 3.175 0.02 . 2 . . . . . . . . 7012 1 47 . 1 1 7 7 PHE HB3 H 1 3.197 0.02 . 2 . . . . . . . . 7012 1 48 . 1 1 7 7 PHE HD1 H 1 7.242 0.02 . 2 . . . . . . . . 7012 1 49 . 1 1 7 7 PHE HE1 H 1 7.292 0.02 . 2 . . . . . . . . 7012 1 50 . 1 1 7 7 PHE HZ H 1 7.344 0.02 . 1 . . . . . . . . 7012 1 51 . 1 1 7 7 PHE CA C 13 60.704 0.4 . 1 . . . . . . . . 7012 1 52 . 1 1 7 7 PHE CB C 13 39.150 0.4 . 1 . . . . . . . . 7012 1 53 . 1 1 8 8 THR H H 1 8.015 0.02 . 1 . . . . . . . . 7012 1 54 . 1 1 8 8 THR HA H 1 3.905 0.02 . 1 . . . . . . . . 7012 1 55 . 1 1 8 8 THR HB H 1 4.335 0.02 . 1 . . . . . . . . 7012 1 56 . 1 1 8 8 THR HG21 H 1 1.298 0.02 . 1 . . . . . . . . 7012 1 57 . 1 1 8 8 THR HG22 H 1 1.298 0.02 . 1 . . . . . . . . 7012 1 58 . 1 1 8 8 THR HG23 H 1 1.298 0.02 . 1 . . . . . . . . 7012 1 59 . 1 1 8 8 THR CA C 13 66.349 0.4 . 1 . . . . . . . . 7012 1 60 . 1 1 8 8 THR CB C 13 68.903 0.4 . 1 . . . . . . . . 7012 1 61 . 1 1 8 8 THR CG2 C 13 21.147 0.4 . 1 . . . . . . . . 7012 1 62 . 1 1 9 9 LYS H H 1 7.972 0.02 . 1 . . . . . . . . 7012 1 63 . 1 1 9 9 LYS HA H 1 3.969 0.02 . 1 . . . . . . . . 7012 1 64 . 1 1 9 9 LYS HB2 H 1 1.724 0.02 . 2 . . . . . . . . 7012 1 65 . 1 1 9 9 LYS HB3 H 1 1.927 0.02 . 2 . . . . . . . . 7012 1 66 . 1 1 9 9 LYS HG2 H 1 1.434 0.02 . 2 . . . . . . . . 7012 1 67 . 1 1 9 9 LYS HE2 H 1 3.000 0.02 . 2 . . . . . . . . 7012 1 68 . 1 1 9 9 LYS CA C 13 59.840 0.4 . 1 . . . . . . . . 7012 1 69 . 1 1 9 9 LYS CB C 13 32.400 0.4 . 1 . . . . . . . . 7012 1 70 . 1 1 9 9 LYS CG C 13 25.152 0.4 . 1 . . . . . . . . 7012 1 71 . 1 1 9 9 LYS CD C 13 29.453 0.4 . 1 . . . . . . . . 7012 1 72 . 1 1 9 9 LYS CE C 13 41.912 0.4 . 1 . . . . . . . . 7012 1 73 . 1 1 10 10 LYS H H 1 7.784 0.02 . 1 . . . . . . . . 7012 1 74 . 1 1 10 10 LYS HA H 1 4.098 0.02 . 1 . . . . . . . . 7012 1 75 . 1 1 10 10 LYS HB2 H 1 1.726 0.02 . 2 . . . . . . . . 7012 1 76 . 1 1 10 10 LYS HB3 H 1 1.908 0.02 . 2 . . . . . . . . 7012 1 77 . 1 1 10 10 LYS HG2 H 1 1.478 0.02 . 2 . . . . . . . . 7012 1 78 . 1 1 10 10 LYS HG3 H 1 1.534 0.02 . 2 . . . . . . . . 7012 1 79 . 1 1 10 10 LYS HE2 H 1 3.002 0.02 . 2 . . . . . . . . 7012 1 80 . 1 1 10 10 LYS CA C 13 58.362 0.4 . 1 . . . . . . . . 7012 1 81 . 1 1 10 10 LYS CB C 13 31.779 0.4 . 1 . . . . . . . . 7012 1 82 . 1 1 10 10 LYS CG C 13 24.544 0.4 . 1 . . . . . . . . 7012 1 83 . 1 1 10 10 LYS CD C 13 28.544 0.4 . 1 . . . . . . . . 7012 1 84 . 1 1 10 10 LYS CE C 13 41.785 0.4 . 1 . . . . . . . . 7012 1 85 . 1 1 11 11 MET H H 1 8.025 0.02 . 1 . . . . . . . . 7012 1 86 . 1 1 11 11 MET HA H 1 4.206 0.02 . 1 . . . . . . . . 7012 1 87 . 1 1 11 11 MET HB2 H 1 2.176 0.02 . 2 . . . . . . . . 7012 1 88 . 1 1 11 11 MET HB3 H 1 2.294 0.02 . 2 . . . . . . . . 7012 1 89 . 1 1 11 11 MET HG2 H 1 2.445 0.02 . 1 . . . . . . . . 7012 1 90 . 1 1 11 11 MET HE1 H 1 2.057 0.02 . 1 . . . . . . . . 7012 1 91 . 1 1 11 11 MET HE2 H 1 2.057 0.02 . 1 . . . . . . . . 7012 1 92 . 1 1 11 11 MET HE3 H 1 2.057 0.02 . 1 . . . . . . . . 7012 1 93 . 1 1 11 11 MET CA C 13 58.098 0.4 . 1 . . . . . . . . 7012 1 94 . 1 1 11 11 MET CB C 13 32.055 0.4 . 1 . . . . . . . . 7012 1 95 . 1 1 11 11 MET CG C 13 31.782 0.4 . 1 . . . . . . . . 7012 1 96 . 1 1 11 11 MET CE C 13 17.956 0.4 . 1 . . . . . . . . 7012 1 97 . 1 1 12 12 VAL H H 1 8.219 0.02 . 1 . . . . . . . . 7012 1 98 . 1 1 12 12 VAL HA H 1 3.756 0.02 . 1 . . . . . . . . 7012 1 99 . 1 1 12 12 VAL HB H 1 2.208 0.02 . 1 . . . . . . . . 7012 1 100 . 1 1 12 12 VAL HG11 H 1 0.972 0.02 . 2 . . . . . . . . 7012 1 101 . 1 1 12 12 VAL HG12 H 1 0.972 0.02 . 2 . . . . . . . . 7012 1 102 . 1 1 12 12 VAL HG13 H 1 0.972 0.02 . 2 . . . . . . . . 7012 1 103 . 1 1 12 12 VAL HG21 H 1 1.070 0.02 . 2 . . . . . . . . 7012 1 104 . 1 1 12 12 VAL HG22 H 1 1.070 0.02 . 2 . . . . . . . . 7012 1 105 . 1 1 12 12 VAL HG23 H 1 1.070 0.02 . 2 . . . . . . . . 7012 1 106 . 1 1 12 12 VAL CA C 13 66.127 0.4 . 1 . . . . . . . . 7012 1 107 . 1 1 12 12 VAL CB C 13 31.782 0.4 . 1 . . . . . . . . 7012 1 108 . 1 1 12 12 VAL CG1 C 13 21.737 0.4 . 1 . . . . . . . . 7012 1 109 . 1 1 12 12 VAL CG2 C 13 20.754 0.4 . 1 . . . . . . . . 7012 1 110 . 1 1 13 13 GLU H H 1 8.250 0.02 . 1 . . . . . . . . 7012 1 111 . 1 1 13 13 GLU HA H 1 4.066 0.02 . 1 . . . . . . . . 7012 1 112 . 1 1 13 13 GLU HB2 H 1 2.208 0.02 . 2 . . . . . . . . 7012 1 113 . 1 1 13 13 GLU HB3 H 1 2.133 0.02 . 2 . . . . . . . . 7012 1 114 . 1 1 13 13 GLU HG2 H 1 2.391 0.02 . 2 . . . . . . . . 7012 1 115 . 1 1 13 13 GLU HG3 H 1 2.584 0.02 . 2 . . . . . . . . 7012 1 116 . 1 1 13 13 GLU CA C 13 58.883 0.4 . 1 . . . . . . . . 7012 1 117 . 1 1 13 13 GLU CB C 13 29.260 0.4 . 1 . . . . . . . . 7012 1 118 . 1 1 13 13 GLU CG C 13 35.927 0.4 . 1 . . . . . . . . 7012 1 119 . 1 1 14 14 ASN H H 1 8.037 0.02 . 1 . . . . . . . . 7012 1 120 . 1 1 14 14 ASN HA H 1 4.635 0.02 . 1 . . . . . . . . 7012 1 121 . 1 1 14 14 ASN HB2 H 1 2.874 0.02 . 2 . . . . . . . . 7012 1 122 . 1 1 14 14 ASN CA C 13 54.762 0.4 . 1 . . . . . . . . 7012 1 123 . 1 1 14 14 ASN CB C 13 38.953 0.4 . 1 . . . . . . . . 7012 1 124 . 1 1 15 15 ALA H H 1 7.940 0.02 . 1 . . . . . . . . 7012 1 125 . 1 1 15 15 ALA HA H 1 4.271 0.02 . 1 . . . . . . . . 7012 1 126 . 1 1 15 15 ALA HB1 H 1 1.543 0.02 . 1 . . . . . . . . 7012 1 127 . 1 1 15 15 ALA HB2 H 1 1.543 0.02 . 1 . . . . . . . . 7012 1 128 . 1 1 15 15 ALA HB3 H 1 1.543 0.02 . 1 . . . . . . . . 7012 1 129 . 1 1 15 15 ALA CA C 13 53.631 0.4 . 1 . . . . . . . . 7012 1 130 . 1 1 15 15 ALA CB C 13 18.368 0.4 . 1 . . . . . . . . 7012 1 131 . 1 1 16 16 LYS H H 1 7.914 0.02 . 1 . . . . . . . . 7012 1 132 . 1 1 16 16 LYS HA H 1 4.323 0.02 . 1 . . . . . . . . 7012 1 133 . 1 1 16 16 LYS HB2 H 1 1.887 0.02 . 2 . . . . . . . . 7012 1 134 . 1 1 16 16 LYS HB3 H 1 1.941 0.02 . 2 . . . . . . . . 7012 1 135 . 1 1 16 16 LYS HG2 H 1 0.984 0.02 . 2 . . . . . . . . 7012 1 136 . 1 1 16 16 LYS HD2 H 1 1.526 0.02 . 2 . . . . . . . . 7012 1 137 . 1 1 16 16 LYS HE2 H 1 2.864 0.02 . 2 . . . . . . . . 7012 1 138 . 1 1 16 16 LYS CA C 13 56.444 0.4 . 1 . . . . . . . . 7012 1 139 . 1 1 16 16 LYS CB C 13 32.709 0.4 . 1 . . . . . . . . 7012 1 140 . 1 1 16 16 LYS CG C 13 24.786 0.4 . 1 . . . . . . . . 7012 1 141 . 1 1 16 16 LYS CD C 13 28.902 0.4 . 1 . . . . . . . . 7012 1 142 . 1 1 16 16 LYS CE C 13 41.866 0.4 . 1 . . . . . . . . 7012 1 143 . 1 1 17 17 LYS H H 1 7.923 0.02 . 1 . . . . . . . . 7012 1 144 . 1 1 17 17 LYS HA H 1 4.367 0.02 . 1 . . . . . . . . 7012 1 145 . 1 1 17 17 LYS HB2 H 1 1.886 0.02 . 2 . . . . . . . . 7012 1 146 . 1 1 17 17 LYS HB3 H 1 1.951 0.02 . 2 . . . . . . . . 7012 1 147 . 1 1 17 17 LYS HG2 H 1 1.295 0.02 . 2 . . . . . . . . 7012 1 148 . 1 1 17 17 LYS HD2 H 1 1.736 0.02 . 2 . . . . . . . . 7012 1 149 . 1 1 17 17 LYS HE2 H 1 3.041 0.02 . 2 . . . . . . . . 7012 1 150 . 1 1 17 17 LYS CA C 13 56.432 0.4 . 1 . . . . . . . . 7012 1 151 . 1 1 17 17 LYS CB C 13 32.836 0.4 . 1 . . . . . . . . 7012 1 152 . 1 1 17 17 LYS CD C 13 28.872 0.4 . 1 . . . . . . . . 7012 1 153 . 1 1 17 17 LYS CE C 13 42.017 0.4 . 1 . . . . . . . . 7012 1 154 . 1 1 18 18 ILE H H 1 7.574 0.02 . 1 . . . . . . . . 7012 1 155 . 1 1 18 18 ILE HA H 1 4.196 0.02 . 1 . . . . . . . . 7012 1 156 . 1 1 18 18 ILE HB H 1 1.908 0.02 . 1 . . . . . . . . 7012 1 157 . 1 1 18 18 ILE HG12 H 1 1.210 0.02 . 2 . . . . . . . . 7012 1 158 . 1 1 18 18 ILE HG13 H 1 1.511 0.02 . 2 . . . . . . . . 7012 1 159 . 1 1 18 18 ILE HG21 H 1 0.960 0.02 . 1 . . . . . . . . 7012 1 160 . 1 1 18 18 ILE HG22 H 1 0.960 0.02 . 1 . . . . . . . . 7012 1 161 . 1 1 18 18 ILE HG23 H 1 0.960 0.02 . 1 . . . . . . . . 7012 1 162 . 1 1 18 18 ILE CA C 13 62.660 0.4 . 1 . . . . . . . . 7012 1 163 . 1 1 18 18 ILE CB C 13 39.721 0.4 . 1 . . . . . . . . 7012 1 164 . 1 1 18 18 ILE CG1 C 13 27.260 0.4 . 1 . . . . . . . . 7012 1 165 . 1 1 18 18 ILE CG2 C 13 17.579 0.4 . 1 . . . . . . . . 7012 1 stop_ save_