################################### # 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 20084 _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 COSY' . . . 20084 1 3 '2D 1H-1H WROESY' . . . 20084 1 5 '2D 1H-13C HSQC' . . . 20084 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 2 $SPARKY . . 20084 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 PRO HA H 1 4.319 0.005 . 4 . . . . 1 PRO HA . 20084 1 2 . 1 1 1 1 PRO HB2 H 1 2.018 0.003 . 1 . . . . 1 PRO HB1 . 20084 1 3 . 1 1 1 1 PRO HB3 H 1 2.431 0.003 . 1 . . . . 1 PRO HB2 . 20084 1 4 . 1 1 1 1 PRO HD2 H 1 3.368 0.001 . 1 . . . . 1 PRO HD1 . 20084 1 5 . 1 1 1 1 PRO HD3 H 1 3.408 0.000 . 1 . . . . 1 PRO HD2 . 20084 1 6 . 1 1 1 1 PRO HG2 H 1 2.023 0.003 . 1 . . . . 1 PRO HG1 . 20084 1 7 . 1 1 1 1 PRO HG3 H 1 2.023 0.003 . 1 . . . . 1 PRO HG2 . 20084 1 8 . 1 1 1 1 PRO CA C 13 62.422 0.000 . 1 . . . . 1 PRO CA . 20084 1 9 . 1 1 1 1 PRO CB C 13 32.568 0.000 . 1 . . . . 1 PRO CB . 20084 1 10 . 1 1 1 1 PRO CD C 13 49.482 0.000 . 1 . . . . 1 PRO CD . 20084 1 11 . 1 1 1 1 PRO CG C 13 26.537 0.000 . 1 . . . . 1 PRO CG . 20084 1 12 . 1 1 2 2 PHE H H 1 8.725 0.002 . 1 . . . . 2 PHE H . 20084 1 13 . 1 1 2 2 PHE HA H 1 4.678 0.004 . 1 . . . . 2 PHE HA . 20084 1 14 . 1 1 2 2 PHE HB2 H 1 3.044 0.003 . 1 . . . . 2 PHE HB1 . 20084 1 15 . 1 1 2 2 PHE HB3 H 1 3.118 0.004 . 1 . . . . 2 PHE HB2 . 20084 1 16 . 1 1 2 2 PHE HD1 H 1 7.258 0.003 . 3 . . . . 2 PHE HD1 . 20084 1 17 . 1 1 2 2 PHE HD2 H 1 7.258 0.003 . 3 . . . . 2 PHE HD2 . 20084 1 18 . 1 1 2 2 PHE HZ H 1 7.303 0.000 . 5 . . . . 2 PHE HZ . 20084 1 19 . 1 1 2 2 PHE CA C 13 57.945 0.000 . 1 . . . . 2 PHE CA . 20084 1 20 . 1 1 2 2 PHE CB C 13 39.727 0.000 . 1 . . . . 2 PHE CB . 20084 1 21 . 1 1 2 2 PHE CD1 C 13 132.022 0.000 . 5 . . . . 2 PHE CD . 20084 1 22 . 1 1 2 2 PHE CD2 C 13 132.022 0.000 . 5 . . . . 2 PHE CD . 20084 1 23 . 1 1 2 2 PHE CE1 C 13 131.533 0.000 . 5 . . . . 2 PHE CE . 20084 1 24 . 1 1 2 2 PHE CE2 C 13 131.533 0.000 . 5 . . . . 2 PHE CE . 20084 1 25 . 1 1 2 2 PHE CZ C 13 130.002 0.000 . 5 . . . . 2 PHE CZ . 20084 1 26 . 1 1 3 3 ALA H H 1 8.489 0.001 . 1 . . . . 3 ALA H . 20084 1 27 . 1 1 3 3 ALA HA H 1 4.279 0.005 . 4 . . . . 3 ALA HA . 20084 1 28 . 1 1 3 3 ALA HB1 H 1 1.331 0.003 . 4 . . . . 3 ALA HB . 20084 1 29 . 1 1 3 3 ALA HB2 H 1 1.331 0.003 . 4 . . . . 3 ALA HB . 20084 1 30 . 1 1 3 3 ALA HB3 H 1 1.331 0.003 . 4 . . . . 3 ALA HB . 20084 1 31 . 1 1 3 3 ALA CA C 13 52.733 0.000 . 1 . . . . 3 ALA CA . 20084 1 32 . 1 1 3 3 ALA CB C 13 18.91 0.000 . 1 . . . . 3 ALA CB . 20084 1 33 . 1 1 4 4 ASP H H 1 8.275 0.002 . 1 . . . . 4 ASP H . 20084 1 34 . 1 1 4 4 ASP HA H 1 4.739 0.004 . 1 . . . . 4 ASP HA . 20084 1 35 . 1 1 4 4 ASP HB2 H 1 2.693 0.004 . 4 . . . . 4 ASP HB1 . 20084 1 36 . 1 1 4 4 ASP HB3 H 1 2.435 0.003 . 1 . . . . 4 ASP HB2 . 20084 1 37 . 1 1 4 4 ASP CA C 13 57.57 0.000 . 1 . . . . 4 ASP CA . 20084 1 38 . 1 1 4 4 ASP CB C 13 40.022 0.000 . 1 . . . . 4 ASP CB . 20084 1 39 . 1 1 5 5 SER H H 1 8.056 0.001 . 1 . . . . 5 SER H . 20084 1 40 . 1 1 5 5 SER HA H 1 4.1 0.003 . 4 . . . . 5 SER HA . 20084 1 41 . 1 1 5 5 SER HB2 H 1 3.843 0.004 . 1 . . . . 5 SER HB1 . 20084 1 42 . 1 1 5 5 SER HB3 H 1 3.913 0.005 . 1 . . . . 5 SER HB2 . 20084 1 43 . 1 1 5 5 SER CA C 13 62.148 0.000 . 1 . . . . 5 SER CA . 20084 1 44 . 1 1 5 5 SER CB C 13 63.031 0.000 . 1 . . . . 5 SER CB . 20084 1 45 . 1 1 6 6 ILE H H 1 7.869 0.004 . 4 . . . . 6 ILE H . 20084 1 46 . 1 1 6 6 ILE HA H 1 4.101 0.002 . 4 . . . . 6 ILE HA . 20084 1 47 . 1 1 6 6 ILE HB H 1 2.034 0.005 . 1 . . . . 6 ILE HB . 20084 1 48 . 1 1 6 6 ILE HD11 H 1 0.997 0.003 . 1 . . . . 6 ILE HD . 20084 1 49 . 1 1 6 6 ILE HD12 H 1 0.997 0.003 . 1 . . . . 6 ILE HD . 20084 1 50 . 1 1 6 6 ILE HD13 H 1 0.997 0.003 . 1 . . . . 6 ILE HD . 20084 1 51 . 1 1 6 6 ILE HG12 H 1 1.028 0.002 . 1 . . . . 6 ILE HG1 . 20084 1 52 . 1 1 6 6 ILE HG13 H 1 1.028 0.002 . 1 . . . . 6 ILE HG1 . 20084 1 53 . 1 1 6 6 ILE HG21 H 1 1.53 0.004 . 1 . . . . 6 ILE HG21 . 20084 1 54 . 1 1 6 6 ILE HG22 H 1 1.53 0.004 . 1 . . . . 6 ILE HG22 . 20084 1 55 . 1 1 6 6 ILE HG23 H 1 1.53 0.004 . 1 . . . . 6 ILE HG22 . 20084 1 56 . 1 1 6 6 ILE CA C 13 60.584 0.000 . 1 . . . . 6 ILE CA . 20084 1 57 . 1 1 6 6 ILE CB C 13 38.149 0.000 . 1 . . . . 6 ILE CB . 20084 1 58 . 1 1 6 6 ILE CD1 C 13 13.929 0.000 . 1 . . . . 6 ILE CD . 20084 1 59 . 1 1 6 6 ILE CG1 C 13 18.123 0.000 . 1 . . . . 6 ILE CG1 . 20084 1 60 . 1 1 6 6 ILE CG2 C 13 28.095 0.000 . 1 . . . . 6 ILE CG2 . 20084 1 61 . 1 1 7 7 ASP H H 1 7.351 0.001 . 1 . . . . 7 ASP H . 20084 1 62 . 1 1 7 7 ASP HA H 1 4.327 0.003 . 4 . . . . 7 ASP HA . 20084 1 63 . 1 1 7 7 ASP HB2 H 1 2.691 0.000 . 4 . . . . 7 ASP HB1 . 20084 1 64 . 1 1 7 7 ASP HB3 H 1 2.739 0.008 . 4 . . . . 7 ASP HB2 . 20084 1 65 . 1 1 7 7 ASP CA C 13 54.567 0.000 . 1 . . . . 7 ASP CA . 20084 1 66 . 1 1 7 7 ASP CB C 13 39.472 0.000 . 1 . . . . 7 ASP CB . 20084 1 67 . 1 1 8 8 GLY H H 1 7.973 0.002 . 1 . . . . 8 GLY H . 20084 1 68 . 1 1 8 8 GLY HA2 H 1 3.864 0.002 . 1 . . . . 8 GLY HA1 . 20084 1 69 . 1 1 8 8 GLY HA3 H 1 3.953 0.005 . 1 . . . . 8 GLY HA2 . 20084 1 70 . 1 1 8 8 GLY CA C 13 45.547 0.000 . 1 . . . . 8 GLY CA . 20084 1 71 . 1 1 9 9 ARG H H 1 7.883 0.002 . 4 . . . . 9 ARG H . 20084 1 72 . 1 1 9 9 ARG HA H 1 4.278 0.004 . 4 . . . . 9 ARG HA . 20084 1 73 . 1 1 9 9 ARG HB2 H 1 1.746 0.007 . 2 . . . . 9 ARG HB1 . 20084 1 74 . 1 1 9 9 ARG HB3 H 1 1.803 0.004 . 2 . . . . 9 ARG HB2 . 20084 1 75 . 1 1 9 9 ARG HD2 H 1 3.158 0.003 . 1 . . . . 9 ARG HD . 20084 1 76 . 1 1 9 9 ARG HD3 H 1 3.158 0.003 . 1 . . . . 9 ARG HD . 20084 1 77 . 1 1 9 9 ARG HG2 H 1 1.574 0.007 . 1 . . . . 9 ARG HG1 . 20084 1 78 . 1 1 9 9 ARG HG3 H 1 1.574 0.007 . 1 . . . . 9 ARG HG2 . 20084 1 79 . 1 1 9 9 ARG HH11 H 1 7.022 0.004 . 1 . . . . 9 ARG HH1 . 20084 1 80 . 1 1 9 9 ARG HH12 H 1 7.022 0.004 . 1 . . . . 9 ARG HH1 . 20084 1 81 . 1 1 9 9 ARG HH21 H 1 6.975 0.004 . 1 . . . . 9 ARG HH2 . 20084 1 82 . 1 1 9 9 ARG HH22 H 1 6.975 0.004 . 1 . . . . 9 ARG HH2 . 20084 1 83 . 1 1 9 9 ARG CA C 13 56.257 0.000 . 1 . . . . 9 ARG CA . 20084 1 84 . 1 1 9 9 ARG CB C 13 30.797 0.000 . 1 . . . . 9 ARG CB . 20084 1 85 . 1 1 9 9 ARG CD C 13 43.512 0.000 . 1 . . . . 9 ARG CD . 20084 1 86 . 1 1 9 9 ARG CG C 13 27.055 0.000 . 1 . . . . 9 ARG CG . 20084 1 87 . 1 1 10 10 LYS H H 1 8.213 0.002 . 4 . . . . 10 LYS H . 20084 1 88 . 1 1 10 10 LYS HA H 1 4.243 0.003 . 4 . . . . 10 LYS HA . 20084 1 89 . 1 1 10 10 LYS HB2 H 1 1.666 0.002 . 1 . . . . 10 LYS HB . 20084 1 90 . 1 1 10 10 LYS HB3 H 1 1.666 0.002 . 1 . . . . 10 LYS HB . 20084 1 91 . 1 1 10 10 LYS HD2 H 1 1.619 0.002 . 1 . . . . 10 LYS HD . 20084 1 92 . 1 1 10 10 LYS HD3 H 1 1.619 0.002 . 1 . . . . 10 LYS HD . 20084 1 93 . 1 1 10 10 LYS HE2 H 1 2.95 0.010 . 1 . . . . 10 LYS HE . 20084 1 94 . 1 1 10 10 LYS HE3 H 1 2.95 0.010 . 1 . . . . 10 LYS HE . 20084 1 95 . 1 1 10 10 LYS HG2 H 1 1.265 0.007 . 1 . . . . 10 LYS HG1 . 20084 1 96 . 1 1 10 10 LYS HG3 H 1 1.332 0.006 . 4 . . . . 10 LYS HG2 . 20084 1 97 . 1 1 10 10 LYS HZ1 H 1 7.507 0.004 . 1 . . . . 10 LYS HZ . 20084 1 98 . 1 1 10 10 LYS HZ2 H 1 7.507 0.004 . 1 . . . . 10 LYS HZ . 20084 1 99 . 1 1 10 10 LYS HZ3 H 1 7.507 0.004 . 1 . . . . 10 LYS HZ . 20084 1 100 . 1 1 10 10 LYS CA C 13 56.457 0.000 . 1 . . . . 10 LYS CA . 20084 1 101 . 1 1 10 10 LYS CB C 13 33.098 0.000 . 1 . . . . 10 LYS CB . 20084 1 102 . 1 1 10 10 LYS CD C 13 29.089 0.000 . 1 . . . . 10 LYS CD . 20084 1 103 . 1 1 10 10 LYS CE C 13 42.221 0.000 . 1 . . . . 10 LYS CE . 20084 1 104 . 1 1 10 10 LYS CG C 13 24.724 0.000 . 1 . . . . 10 LYS CG . 20084 1 105 . 1 1 11 11 PHE H H 1 8.239 0.004 . 1 . . . . 11 PHE H . 20084 1 106 . 1 1 11 11 PHE HA H 1 4.612 0.003 . 1 . . . . 11 PHE HA . 20084 1 107 . 1 1 11 11 PHE HB2 H 1 3.014 0.002 . 1 . . . . 11 PHE HB1 . 20084 1 108 . 1 1 11 11 PHE HB3 H 1 3.15 0.007 . 1 . . . . 11 PHE HB2 . 20084 1 109 . 1 1 11 11 PHE HD1 H 1 7.263 0.001 . 3 . . . . 11 PHE HD1 . 20084 1 110 . 1 1 11 11 PHE HD2 H 1 7.263 0.001 . 3 . . . . 11 PHE HD2 . 20084 1 111 . 1 1 11 11 PHE HE1 H 1 7.309 0.001 . 3 . . . . 11 PHE HE1 . 20084 1 112 . 1 1 11 11 PHE HE2 H 1 7.309 0.001 . 3 . . . . 11 PHE HE2 . 20084 1 113 . 1 1 11 11 PHE HZ H 1 7.303 0.000 . 5 . . . . 11 PHE HZ . 20084 1 114 . 1 1 11 11 PHE CA C 13 57.654 0.000 . 1 . . . . 11 PHE CA . 20084 1 115 . 1 1 11 11 PHE CD1 C 13 132.022 0.000 . 5 . . . . 11 PHE CD . 20084 1 116 . 1 1 11 11 PHE CD2 C 13 132.022 0.000 . 5 . . . . 11 PHE CD . 20084 1 117 . 1 1 11 11 PHE CE1 C 13 131.533 0.000 . 5 . . . . 11 PHE CE . 20084 1 118 . 1 1 11 11 PHE CE2 C 13 131.533 0.000 . 5 . . . . 11 PHE CE . 20084 1 119 . 1 1 11 11 PHE CZ C 13 130.002 0.000 . 5 . . . . 11 PHE CZ . 20084 1 120 . 1 1 12 12 ALA H H 1 8.209 0.004 . 4 . . . . 12 ALA H . 20084 1 121 . 1 1 12 12 ALA HA H 1 4.253 0.000 . 4 . . . . 12 ALA HA . 20084 1 122 . 1 1 12 12 ALA HB1 H 1 1.34 0.002 . 4 . . . . 12 ALA HB . 20084 1 123 . 1 1 12 12 ALA HB2 H 1 1.34 0.002 . 4 . . . . 12 ALA HB . 20084 1 124 . 1 1 12 12 ALA HB3 H 1 1.34 0.002 . 4 . . . . 12 ALA HB . 20084 1 125 . 1 1 12 12 ALA CA C 13 52.338 0.000 . 1 . . . . 12 ALA CA . 20084 1 126 . 1 1 12 12 ALA CB C 13 19.568 0.000 . 1 . . . . 12 ALA CB . 20084 1 127 . 4 3 1 1 ACT CH3 C 13 25.566 0.000 . 1 . . . . . DRA C1 . 20084 1 128 . 5 3 1 1 ACT CH3 C 13 25.566 0.000 . 1 . . . . . DRA C2 . 20084 1 129 . 4 3 1 1 ACT H1 H 1 1.881 0.000 . 1 . . . . . DRA H1 . 20084 1 130 . 4 3 1 1 ACT H2 H 1 1.881 0.000 . 1 . . . . . DRA H1 . 20084 1 131 . 4 3 1 1 ACT H3 H 1 1.881 0.000 . 1 . . . . . DRA H1 . 20084 1 132 . 5 3 1 1 ACT H1 H 1 1.888 0.000 . 1 . . . . . DRA H2 . 20084 1 133 . 5 3 1 1 ACT H2 H 1 1.888 0.000 . 1 . . . . . DRA H2 . 20084 1 134 . 5 3 1 1 ACT H3 H 1 1.888 0.000 . 1 . . . . . DRA H2 . 20084 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 20084 1 2 21 20084 1 2 22 20084 1 2 115 20084 1 2 116 20084 1 3 23 20084 1 3 24 20084 1 3 117 20084 1 3 118 20084 1 4 27 20084 1 4 121 20084 1 5 28 20084 1 5 29 20084 1 5 30 20084 1 5 122 20084 1 5 123 20084 1 5 124 20084 1 6 35 20084 1 6 63 20084 1 6 64 20084 1 7 40 20084 1 8 45 20084 1 9 46 20084 1 10 53 20084 1 11 62 20084 1 12 71 20084 1 13 72 20084 1 14 87 20084 1 15 88 20084 1 16 96 20084 1 17 120 20084 1 18 18 20084 1 18 113 20084 1 19 25 20084 1 19 119 20084 1 stop_ save_