################################### # 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 20020 _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' . . . 20020 1 2 '2D 1H-1H NOESY' . . . 20020 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 3 $XEASY . . 20020 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 ARG HA H 1 4.077 0.003 . 1 . . . . 1 ARG HA . 20020 1 2 . 1 1 1 1 ARG HB2 H 1 1.960 0.003 . 1 . . . . 1 ARG QB . 20020 1 3 . 1 1 1 1 ARG HB3 H 1 1.960 0.003 . 1 . . . . 1 ARG QB . 20020 1 4 . 1 1 1 1 ARG HD2 H 1 3.279 0.003 . 1 . . . . 1 ARG QD . 20020 1 5 . 1 1 1 1 ARG HD3 H 1 3.279 0.003 . 1 . . . . 1 ARG QD . 20020 1 6 . 1 1 1 1 ARG HG2 H 1 1.699 0.003 . 1 . . . . 1 ARG QG . 20020 1 7 . 1 1 1 1 ARG HG3 H 1 1.699 0.003 . 1 . . . . 1 ARG QG . 20020 1 8 . 1 1 2 2 LYS HA H 1 4.447 0.001 . 1 . . . . 2 LYS HA . 20020 1 9 . 1 1 2 2 LYS HB2 H 1 1.909 0.003 . 2 . . . . 2 LYS HB2 . 20020 1 10 . 1 1 2 2 LYS HB3 H 1 1.822 0.003 . 2 . . . . 2 LYS HB3 . 20020 1 11 . 1 1 2 2 LYS HD2 H 1 1.749 0.003 . 1 . . . . 2 LYS QD . 20020 1 12 . 1 1 2 2 LYS HD3 H 1 1.749 0.003 . 1 . . . . 2 LYS QD . 20020 1 13 . 1 1 2 2 LYS HE2 H 1 3.058 0.003 . 1 . . . . 2 LYS QE . 20020 1 14 . 1 1 2 2 LYS HE3 H 1 3.058 0.003 . 1 . . . . 2 LYS QE . 20020 1 15 . 1 1 2 2 LYS HG2 H 1 1.503 0.003 . 1 . . . . 2 LYS QG . 20020 1 16 . 1 1 2 2 LYS HG3 H 1 1.503 0.003 . 1 . . . . 2 LYS QG . 20020 1 17 . 1 1 3 3 SER H H 1 8.720 0.003 . 1 . . . . 3 SER HN . 20020 1 18 . 1 1 3 3 SER HA H 1 4.530 0.003 . 1 . . . . 3 SER HA . 20020 1 19 . 1 1 3 3 SER HB2 H 1 3.898 0.001 . 1 . . . . 3 SER QB . 20020 1 20 . 1 1 3 3 SER HB3 H 1 3.898 0.001 . 1 . . . . 3 SER QB . 20020 1 21 . 1 1 4 4 ILE H H 1 8.481 0.002 . 1 . . . . 4 ILE HN . 20020 1 22 . 1 1 4 4 ILE HA H 1 4.259 0.003 . 1 . . . . 4 ILE HA . 20020 1 23 . 1 1 4 4 ILE HB H 1 1.919 0.003 . 1 . . . . 4 ILE HB . 20020 1 24 . 1 1 4 4 ILE HD11 H 1 0.918 0.003 . 1 . . . . 4 ILE QD1 . 20020 1 25 . 1 1 4 4 ILE HD12 H 1 0.918 0.003 . 1 . . . . 4 ILE QD1 . 20020 1 26 . 1 1 4 4 ILE HD13 H 1 0.918 0.003 . 1 . . . . 4 ILE QD1 . 20020 1 27 . 1 1 4 4 ILE HG12 H 1 1.505 0.001 . 2 . . . . 4 ILE HG12 . 20020 1 28 . 1 1 4 4 ILE HG13 H 1 1.247 0.003 . 2 . . . . 4 ILE HG13 . 20020 1 29 . 1 1 4 4 ILE HG21 H 1 0.957 0.003 . 1 . . . . 4 ILE QG2 . 20020 1 30 . 1 1 4 4 ILE HG22 H 1 0.957 0.003 . 1 . . . . 4 ILE QG2 . 20020 1 31 . 1 1 4 4 ILE HG23 H 1 0.957 0.003 . 1 . . . . 4 ILE QG2 . 20020 1 32 . 1 1 5 5 ARG H H 1 8.584 0.003 . 1 . . . . 5 ARG HN . 20020 1 33 . 1 1 5 5 ARG HA H 1 4.419 0.003 . 1 . . . . 5 ARG HA . 20020 1 34 . 1 1 5 5 ARG HB2 H 1 1.841 0.003 . 2 . . . . 5 ARG HB2 . 20020 1 35 . 1 1 5 5 ARG HB3 H 1 1.789 0.003 . 2 . . . . 5 ARG HB3 . 20020 1 36 . 1 1 5 5 ARG HD2 H 1 3.231 0.003 . 1 . . . . 5 ARG QD . 20020 1 37 . 1 1 5 5 ARG HD3 H 1 3.231 0.003 . 1 . . . . 5 ARG QD . 20020 1 38 . 1 1 5 5 ARG HE H 1 7.307 0.003 . 1 . . . . 5 ARG HE . 20020 1 39 . 1 1 5 5 ARG HG2 H 1 1.675 0.003 . 2 . . . . 5 ARG HG2 . 20020 1 40 . 1 1 5 5 ARG HG3 H 1 1.598 0.003 . 2 . . . . 5 ARG HG3 . 20020 1 41 . 1 1 6 6 ILE H H 1 8.504 0.002 . 1 . . . . 6 ILE HN . 20020 1 42 . 1 1 6 6 ILE HA H 1 4.185 0.003 . 1 . . . . 6 ILE HA . 20020 1 43 . 1 1 6 6 ILE HB H 1 1.874 0.003 . 1 . . . . 6 ILE HB . 20020 1 44 . 1 1 6 6 ILE HD11 H 1 0.903 0.003 . 1 . . . . 6 ILE QD1 . 20020 1 45 . 1 1 6 6 ILE HD12 H 1 0.903 0.003 . 1 . . . . 6 ILE QD1 . 20020 1 46 . 1 1 6 6 ILE HD13 H 1 0.903 0.003 . 1 . . . . 6 ILE QD1 . 20020 1 47 . 1 1 6 6 ILE HG12 H 1 1.537 0.003 . 2 . . . . 6 ILE HG12 . 20020 1 48 . 1 1 6 6 ILE HG13 H 1 1.244 0.001 . 2 . . . . 6 ILE HG13 . 20020 1 49 . 1 1 6 6 ILE HG21 H 1 0.930 0.003 . 1 . . . . 6 ILE QG2 . 20020 1 50 . 1 1 6 6 ILE HG22 H 1 0.930 0.003 . 1 . . . . 6 ILE QG2 . 20020 1 51 . 1 1 6 6 ILE HG23 H 1 0.930 0.003 . 1 . . . . 6 ILE QG2 . 20020 1 52 . 1 1 7 7 GLN H H 1 8.721 0.001 . 1 . . . . 7 GLN HN . 20020 1 53 . 1 1 7 7 GLN HA H 1 4.413 0.003 . 1 . . . . 7 GLN HA . 20020 1 54 . 1 1 7 7 GLN HB2 H 1 2.116 0.002 . 2 . . . . 7 GLN HB2 . 20020 1 55 . 1 1 7 7 GLN HB3 H 1 2.014 0.001 . 2 . . . . 7 GLN HB3 . 20020 1 56 . 1 1 7 7 GLN HE21 H 1 7.026 0.003 . 2 . . . . 7 GLN HE21 . 20020 1 57 . 1 1 7 7 GLN HE22 H 1 7.699 0.001 . 2 . . . . 7 GLN HE22 . 20020 1 58 . 1 1 7 7 GLN HG2 H 1 2.389 0.003 . 1 . . . . 7 GLN QG . 20020 1 59 . 1 1 7 7 GLN HG3 H 1 2.389 0.003 . 1 . . . . 7 GLN QG . 20020 1 60 . 1 1 8 8 ARG H H 1 8.685 0.003 . 1 . . . . 8 ARG HN . 20020 1 61 . 1 1 8 8 ARG HA H 1 4.447 0.003 . 1 . . . . 8 ARG HA . 20020 1 62 . 1 1 8 8 ARG HB2 H 1 1.913 0.003 . 2 . . . . 8 ARG HB2 . 20020 1 63 . 1 1 8 8 ARG HB3 H 1 1.805 0.003 . 2 . . . . 8 ARG HB3 . 20020 1 64 . 1 1 8 8 ARG HD2 H 1 3.224 0.003 . 1 . . . . 8 ARG QD . 20020 1 65 . 1 1 8 8 ARG HD3 H 1 3.224 0.003 . 1 . . . . 8 ARG QD . 20020 1 66 . 1 1 8 8 ARG HE H 1 7.307 0.002 . 1 . . . . 8 ARG HE . 20020 1 67 . 1 1 8 8 ARG HG2 H 1 1.678 0.003 . 1 . . . . 8 ARG QG . 20020 1 68 . 1 1 8 8 ARG HG3 H 1 1.678 0.003 . 1 . . . . 8 ARG QG . 20020 1 69 . 1 1 9 9 GLY H H 1 8.509 0.003 . 1 . . . . 9 GLY HN . 20020 1 70 . 1 1 9 9 GLY HA2 H 1 4.188 0.002 . 2 . . . . 9 GLY HA1 . 20020 1 71 . 1 1 9 9 GLY HA3 H 1 4.126 0.001 . 2 . . . . 9 GLY HA2 . 20020 1 72 . 1 1 10 10 PRO HA H 1 4.498 0.003 . 1 . . . . 10 PRO HA . 20020 1 73 . 1 1 10 10 PRO HB2 H 1 2.333 0.003 . 2 . . . . 10 PRO HB2 . 20020 1 74 . 1 1 10 10 PRO HB3 H 1 2.082 0.003 . 2 . . . . 10 PRO HB3 . 20020 1 75 . 1 1 10 10 PRO HD2 H 1 3.683 0.003 . 1 . . . . 10 PRO QD . 20020 1 76 . 1 1 10 10 PRO HD3 H 1 3.683 0.003 . 1 . . . . 10 PRO QD . 20020 1 77 . 1 1 10 10 PRO HG2 H 1 2.033 0.003 . 1 . . . . 10 PRO QG . 20020 1 78 . 1 1 10 10 PRO HG3 H 1 2.033 0.003 . 1 . . . . 10 PRO QG . 20020 1 79 . 1 1 11 11 GLY H H 1 8.709 0.003 . 1 . . . . 11 GLY HN . 20020 1 80 . 1 1 11 11 GLY HA2 H 1 3.992 0.001 . 1 . . . . 11 GLY QA . 20020 1 81 . 1 1 11 11 GLY HA3 H 1 3.992 0.001 . 1 . . . . 11 GLY QA . 20020 1 82 . 1 1 12 12 ARG H H 1 8.257 0.003 . 1 . . . . 12 ARG HN . 20020 1 83 . 1 1 12 12 ARG HA H 1 4.350 0.003 . 1 . . . . 12 ARG HA . 20020 1 84 . 1 1 12 12 ARG HB2 H 1 1.839 0.002 . 2 . . . . 12 ARG HB2 . 20020 1 85 . 1 1 12 12 ARG HB3 H 1 1.752 0.003 . 2 . . . . 12 ARG HB3 . 20020 1 86 . 1 1 12 12 ARG HD2 H 1 3.194 0.001 . 1 . . . . 12 ARG QD . 20020 1 87 . 1 1 12 12 ARG HD3 H 1 3.194 0.001 . 1 . . . . 12 ARG QD . 20020 1 88 . 1 1 12 12 ARG HE H 1 7.255 0.003 . 1 . . . . 12 ARG HE . 20020 1 89 . 1 1 12 12 ARG HG2 H 1 1.596 0.001 . 1 . . . . 12 ARG QG . 20020 1 90 . 1 1 12 12 ARG HG3 H 1 1.596 0.001 . 1 . . . . 12 ARG QG . 20020 1 91 . 1 1 13 13 ALA H H 1 8.478 0.001 . 1 . . . . 13 ALA HN . 20020 1 92 . 1 1 13 13 ALA HA H 1 4.323 0.002 . 1 . . . . 13 ALA HA . 20020 1 93 . 1 1 13 13 ALA HB1 H 1 1.349 0.003 . 1 . . . . 13 ALA QB . 20020 1 94 . 1 1 13 13 ALA HB2 H 1 1.349 0.003 . 1 . . . . 13 ALA QB . 20020 1 95 . 1 1 13 13 ALA HB3 H 1 1.349 0.003 . 1 . . . . 13 ALA QB . 20020 1 96 . 1 1 14 14 PHE H H 1 8.357 0.003 . 1 . . . . 14 PHE HN . 20020 1 97 . 1 1 14 14 PHE HA H 1 4.708 0.003 . 1 . . . . 14 PHE HA . 20020 1 98 . 1 1 14 14 PHE HB2 H 1 3.223 0.003 . 2 . . . . 14 PHE HB2 . 20020 1 99 . 1 1 14 14 PHE HB3 H 1 3.056 0.003 . 2 . . . . 14 PHE HB3 . 20020 1 100 . 1 1 14 14 PHE HD1 H 1 7.305 0.003 . 1 . . . . 14 PHE QD . 20020 1 101 . 1 1 14 14 PHE HD2 H 1 7.305 0.003 . 1 . . . . 14 PHE QD . 20020 1 102 . 1 1 14 14 PHE HE1 H 1 7.391 0.003 . 1 . . . . 14 PHE QE . 20020 1 103 . 1 1 14 14 PHE HE2 H 1 7.391 0.003 . 1 . . . . 14 PHE QE . 20020 1 104 . 1 1 14 14 PHE HZ H 1 7.346 0.003 . 1 . . . . 14 PHE HZ . 20020 1 105 . 1 1 15 15 VAL H H 1 7.787 0.003 . 1 . . . . 15 VAL HN . 20020 1 106 . 1 1 15 15 VAL HA H 1 4.050 0.003 . 1 . . . . 15 VAL HA . 20020 1 107 . 1 1 15 15 VAL HB H 1 2.093 0.003 . 1 . . . . 15 VAL HB . 20020 1 108 . 1 1 15 15 VAL HG11 H 1 0.940 0.003 . 1 . . . . 15 VAL QQG . 20020 1 109 . 1 1 15 15 VAL HG12 H 1 0.940 0.003 . 1 . . . . 15 VAL QQG . 20020 1 110 . 1 1 15 15 VAL HG13 H 1 0.940 0.003 . 1 . . . . 15 VAL QQG . 20020 1 111 . 1 1 15 15 VAL HG21 H 1 0.940 0.003 . 1 . . . . 15 VAL QQG . 20020 1 112 . 1 1 15 15 VAL HG22 H 1 0.940 0.003 . 1 . . . . 15 VAL QQG . 20020 1 113 . 1 1 15 15 VAL HG23 H 1 0.940 0.003 . 1 . . . . 15 VAL QQG . 20020 1 stop_ save_