################################### # 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 31175 _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-13C HSQC' . . . 31175 1 2 '2D 1H-1H NOESY' . . . 31175 1 3 '2D 1H-1H TOCSY' . . . 31175 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 SER H H 1 8.029 0.005 . . . . . . A 1 SER H1 . 31175 1 2 . 1 . 1 1 1 SER HA H 1 4.288 0.009 . . . . . . A 1 SER HA . 31175 1 3 . 1 . 1 1 1 SER HB2 H 1 3.781 0.107 . 2 . . . . A 1 SER HB2 . 31175 1 4 . 1 . 1 1 1 SER HB3 H 1 3.781 0.107 . 2 . . . . A 1 SER HB3 . 31175 1 5 . 1 . 1 1 1 SER CA C 13 59.299 0.091 . . . . . . A 1 SER CA . 31175 1 6 . 1 . 1 1 1 SER CB C 13 63.195 0.212 . . . . . . A 1 SER CB . 31175 1 7 . 1 . 1 2 2 ALA H H 1 7.983 0.895 . . . . . . A 2 ALA H . 31175 1 8 . 1 . 1 2 2 ALA HA H 1 4.153 0.042 . . . . . . A 2 ALA HA . 31175 1 9 . 1 . 1 2 2 ALA HB1 H 1 1.276 0.036 . . . . . . A 2 ALA HB1 . 31175 1 10 . 1 . 1 2 2 ALA HB2 H 1 1.276 0.036 . . . . . . A 2 ALA HB2 . 31175 1 11 . 1 . 1 2 2 ALA HB3 H 1 1.276 0.036 . . . . . . A 2 ALA HB3 . 31175 1 12 . 1 . 1 2 2 ALA CA C 13 56.659 0.087 . . . . . . A 2 ALA CA . 31175 1 13 . 1 . 1 2 2 ALA CB C 13 18.886 0.136 . . . . . . A 2 ALA CB . 31175 1 14 . 1 . 1 3 3 PHE H H 1 7.986 0.002 . . . . . . A 3 PHE H . 31175 1 15 . 1 . 1 3 3 PHE HA H 1 4.436 0.001 . . . . . . A 3 PHE HA . 31175 1 16 . 1 . 1 3 3 PHE HB2 H 1 2.856 0.141 . 2 . . . . A 3 PHE HB2 . 31175 1 17 . 1 . 1 3 3 PHE HB3 H 1 2.856 0.141 . 2 . . . . A 3 PHE HB3 . 31175 1 18 . 1 . 1 3 3 PHE CA C 13 58.010 0.000 . . . . . . A 3 PHE CA . 31175 1 19 . 1 . 1 3 3 PHE CB C 13 39.263 0.006 . . . . . . A 3 PHE CB . 31175 1 20 . 1 . 1 4 4 TRP H H 1 7.732 0.172 . . . . . . A 4 TRP H . 31175 1 21 . 1 . 1 4 4 TRP HA H 1 4.361 0.006 . . . . . . A 4 TRP HA . 31175 1 22 . 1 . 1 4 4 TRP HB2 H 1 3.151 0.040 . 2 . . . . A 4 TRP HB2 . 31175 1 23 . 1 . 1 4 4 TRP HB3 H 1 3.151 0.040 . 2 . . . . A 4 TRP HB3 . 31175 1 24 . 1 . 1 4 4 TRP CA C 13 58.437 0.045 . . . . . . A 4 TRP CA . 31175 1 25 . 1 . 1 4 4 TRP CB C 13 29.148 0.021 . . . . . . A 4 TRP CB . 31175 1 26 . 1 . 1 5 5 GLN H H 1 7.447 1.437 . . . . . . A 5 GLN H . 31175 1 27 . 1 . 1 5 5 GLN HA H 1 29.948 25.691 . . . . . . A 5 GLN HA . 31175 1 28 . 1 . 1 5 5 GLN HB2 H 1 1.639 0.103 . 2 . . . . A 5 GLN HB2 . 31175 1 29 . 1 . 1 5 5 GLN HB3 H 1 1.639 0.103 . 2 . . . . A 5 GLN HB3 . 31175 1 30 . 1 . 1 5 5 GLN CB C 13 32.224 0.159 . . . . . . A 5 GLN CB . 31175 1 31 . 1 . 1 6 6 TRP H H 1 7.736 0.174 . . . . . . A 6 TRP H . 31175 1 32 . 1 . 1 6 6 TRP HA H 1 4.409 0.094 . . . . . . A 6 TRP HA . 31175 1 33 . 1 . 1 6 6 TRP HB2 H 1 3.156 0.023 . 2 . . . . A 6 TRP HB2 . 31175 1 34 . 1 . 1 6 6 TRP HB3 H 1 3.156 0.023 . 2 . . . . A 6 TRP HB3 . 31175 1 35 . 1 . 1 6 6 TRP CA C 13 58.139 0.151 . . . . . . A 6 TRP CA . 31175 1 36 . 1 . 1 6 6 TRP CB C 13 28.996 0.187 . . . . . . A 6 TRP CB . 31175 1 37 . 1 . 1 7 7 PHE H H 1 7.374 0.465 . . . . . . A 7 PHE H . 31175 1 38 . 1 . 1 7 7 PHE HA H 1 3.968 0.142 . . . . . . A 7 PHE HA . 31175 1 39 . 1 . 1 7 7 PHE HB2 H 1 2.764 0.095 . 2 . . . . A 7 PHE HB2 . 31175 1 40 . 1 . 1 7 7 PHE HB3 H 1 2.764 0.095 . 2 . . . . A 7 PHE HB3 . 31175 1 41 . 1 . 1 7 7 PHE CA C 13 62.905 0.037 . . . . . . A 7 PHE CA . 31175 1 42 . 1 . 1 7 7 PHE CB C 13 39.511 0.061 . . . . . . A 7 PHE CB . 31175 1 43 . 1 . 1 8 8 SER H H 1 8.031 0.008 . . . . . . A 8 SER H . 31175 1 44 . 1 . 1 8 8 SER HA H 1 4.164 0.011 . . . . . . A 8 SER HA . 31175 1 45 . 1 . 1 8 8 SER HB2 H 1 3.678 0.102 . 2 . . . . A 8 SER HB2 . 31175 1 46 . 1 . 1 8 8 SER HB3 H 1 3.678 0.102 . 2 . . . . A 8 SER HB3 . 31175 1 47 . 1 . 1 8 8 SER CA C 13 58.947 0.128 . . . . . . A 8 SER CA . 31175 1 48 . 1 . 1 8 8 SER CB C 13 64.915 1.419 . . . . . . A 8 SER CB . 31175 1 49 . 1 . 1 9 9 LYS H H 1 7.622 0.408 . . . . . . A 9 LYS H . 31175 1 50 . 1 . 1 9 9 LYS HA H 1 4.051 0.067 . . . . . . A 9 LYS HA . 31175 1 51 . 1 . 1 9 9 LYS HB2 H 1 1.924 0.082 . 2 . . . . A 9 LYS HB2 . 31175 1 52 . 1 . 1 9 9 LYS HB3 H 1 1.924 0.082 . 2 . . . . A 9 LYS HB3 . 31175 1 53 . 1 . 1 9 9 LYS HG2 H 1 1.488 0.017 . 2 . . . . A 9 LYS HG2 . 31175 1 54 . 1 . 1 9 9 LYS HG3 H 1 1.488 0.017 . 2 . . . . A 9 LYS HG3 . 31175 1 55 . 1 . 1 9 9 LYS HD2 H 1 1.133 0.004 . 2 . . . . A 9 LYS HD2 . 31175 1 56 . 1 . 1 9 9 LYS HD3 H 1 1.133 0.004 . 2 . . . . A 9 LYS HD3 . 31175 1 57 . 1 . 1 9 9 LYS HE2 H 1 3.057 0.025 . 2 . . . . A 9 LYS HE2 . 31175 1 58 . 1 . 1 9 9 LYS HE3 H 1 3.057 0.025 . 2 . . . . A 9 LYS HE3 . 31175 1 59 . 1 . 1 9 9 LYS CA C 13 57.046 0.206 . . . . . . A 9 LYS CA . 31175 1 60 . 1 . 1 9 9 LYS CB C 13 33.612 0.024 . . . . . . A 9 LYS CB . 31175 1 61 . 1 . 1 9 9 LYS CG C 13 28.848 0.091 . . . . . . A 9 LYS CG . 31175 1 62 . 1 . 1 9 9 LYS CD C 13 24.508 0.047 . . . . . . A 9 LYS CD . 31175 1 63 . 1 . 1 9 9 LYS CE C 13 43.192 0.050 . . . . . . A 9 LYS CE . 31175 1 64 . 1 . 1 10 10 PHE H H 1 7.556 0.438 . . . . . . A 10 PHE H . 31175 1 65 . 1 . 1 10 10 PHE HA H 1 5.032 1.639 . . . . . . A 10 PHE HA . 31175 1 66 . 1 . 1 10 10 PHE HB2 H 1 2.929 0.150 . 2 . . . . A 10 PHE HB2 . 31175 1 67 . 1 . 1 10 10 PHE HB3 H 1 2.929 0.150 . 2 . . . . A 10 PHE HB3 . 31175 1 68 . 1 . 1 10 10 PHE CA C 13 43.432 27.870 . . . . . . A 10 PHE CA . 31175 1 69 . 1 . 1 10 10 PHE CB C 13 38.845 0.311 . . . . . . A 10 PHE CB . 31175 1 70 . 1 . 1 11 11 LEU H H 1 7.822 0.793 . . . . . . A 11 LEU H . 31175 1 71 . 1 . 1 11 11 LEU HA H 1 4.322 0.020 . . . . . . A 11 LEU HA . 31175 1 72 . 1 . 1 11 11 LEU HB2 H 1 1.470 0.044 . 2 . . . . A 11 LEU HB2 . 31175 1 73 . 1 . 1 11 11 LEU HB3 H 1 1.470 0.044 . 2 . . . . A 11 LEU HB3 . 31175 1 74 . 1 . 1 11 11 LEU HG H 1 1.492 0.019 . . . . . . A 11 LEU HG . 31175 1 75 . 1 . 1 11 11 LEU HD11 H 1 0.752 0.070 . 2 . . . . A 11 LEU HD11 . 31175 1 76 . 1 . 1 11 11 LEU HD12 H 1 0.752 0.070 . 2 . . . . A 11 LEU HD12 . 31175 1 77 . 1 . 1 11 11 LEU HD13 H 1 0.752 0.070 . 2 . . . . A 11 LEU HD13 . 31175 1 78 . 1 . 1 11 11 LEU HD21 H 1 0.752 0.070 . 2 . . . . A 11 LEU HD21 . 31175 1 79 . 1 . 1 11 11 LEU HD22 H 1 0.752 0.070 . 2 . . . . A 11 LEU HD22 . 31175 1 80 . 1 . 1 11 11 LEU HD23 H 1 0.752 0.070 . 2 . . . . A 11 LEU HD23 . 31175 1 81 . 1 . 1 11 11 LEU CA C 13 53.607 0.346 . . . . . . A 11 LEU CA . 31175 1 82 . 1 . 1 11 11 LEU CB C 13 42.144 0.100 . . . . . . A 11 LEU CB . 31175 1 83 . 1 . 1 11 11 LEU CG C 13 26.944 0.053 . . . . . . A 11 LEU CG . 31175 1 84 . 1 . 1 11 11 LEU CD1 C 13 24.201 1.004 . . . . . . A 11 LEU CD1 . 31175 1 85 . 1 . 1 12 12 GLY H H 1 7.851 0.076 . . . . . . A 12 GLY H . 31175 1 86 . 1 . 1 12 12 GLY HA2 H 1 3.785 0.003 . 2 . . . . A 12 GLY HA2 . 31175 1 87 . 1 . 1 12 12 GLY HA3 H 1 3.785 0.003 . 2 . . . . A 12 GLY HA3 . 31175 1 88 . 1 . 1 12 12 GLY CA C 13 45.169 0.020 . . . . . . A 12 GLY CA . 31175 1 89 . 1 . 1 13 13 ARG H H 1 7.727 0.172 . . . . . . A 13 ARG H . 31175 1 90 . 1 . 1 13 13 ARG HA H 1 4.191 0.101 . . . . . . A 13 ARG HA . 31175 1 91 . 1 . 1 13 13 ARG HB2 H 1 1.659 0.106 . 2 . . . . A 13 ARG HB2 . 31175 1 92 . 1 . 1 13 13 ARG HB3 H 1 1.659 0.106 . 2 . . . . A 13 ARG HB3 . 31175 1 93 . 1 . 1 13 13 ARG HG2 H 1 1.302 0.176 . 2 . . . . A 13 ARG HG2 . 31175 1 94 . 1 . 1 13 13 ARG HG3 H 1 1.302 0.176 . 2 . . . . A 13 ARG HG3 . 31175 1 95 . 1 . 1 13 13 ARG HD2 H 1 2.785 0.013 . 2 . . . . A 13 ARG HD2 . 31175 1 96 . 1 . 1 13 13 ARG HD3 H 1 2.785 0.013 . 2 . . . . A 13 ARG HD3 . 31175 1 97 . 1 . 1 13 13 ARG CA C 13 55.128 0.017 . . . . . . A 13 ARG CA . 31175 1 98 . 1 . 1 13 13 ARG CB C 13 30.957 0.268 . . . . . . A 13 ARG CB . 31175 1 99 . 1 . 1 13 13 ARG CG C 13 0.000 0.000 . . . . . . A 13 ARG CG . 31175 1 100 . 1 . 1 13 13 ARG CD C 13 41.668 0.011 . . . . . . A 13 ARG CD . 31175 1 stop_ save_