################################### # 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 52894 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Mo1033 _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 3 '2D 1H-1H TOCSY' . . . 52894 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 $software_2 . . 52894 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 CYS HA H 1 4.220 0.002 . 1 . . . . . 1 CYS HA . 52894 1 2 . 1 . 1 1 1 CYS HB2 H 1 3.501 0.010 . 2 . . . . . 1 CYS HB2 . 52894 1 3 . 1 . 1 1 1 CYS HB3 H 1 3.281 0.007 . 2 . . . . . 1 CYS HB3 . 52894 1 4 . 1 . 1 2 2 PHE H H 1 9.145 0.003 . 1 . . . . . 2 PHE H . 52894 1 5 . 1 . 1 2 2 PHE HA H 1 4.822 0.004 . 1 . . . . . 2 PHE HA . 52894 1 6 . 1 . 1 2 2 PHE HB2 H 1 3.271 0.004 . 2 . . . . . 2 PHE HB2 . 52894 1 7 . 1 . 1 2 2 PHE HB3 H 1 3.075 0.003 . 2 . . . . . 2 PHE HB3 . 52894 1 8 . 1 . 1 2 2 PHE HD1 H 1 7.331 0.003 . 1 . . . . . 2 PHE HD1 . 52894 1 9 . 1 . 1 2 2 PHE HD2 H 1 7.331 0.003 . 1 . . . . . 2 PHE HD2 . 52894 1 10 . 1 . 1 2 2 PHE HE1 H 1 7.389 0.004 . 1 . . . . . 2 PHE HE1 . 52894 1 11 . 1 . 1 2 2 PHE HE2 H 1 7.389 0.004 . 1 . . . . . 2 PHE HE2 . 52894 1 12 . 1 . 1 3 3 ILE H H 1 8.010 0.004 . 1 . . . . . 3 ILE H . 52894 1 13 . 1 . 1 3 3 ILE HA H 1 4.146 0.002 . 1 . . . . . 3 ILE HA . 52894 1 14 . 1 . 1 3 3 ILE HB H 1 1.948 0.003 . 1 . . . . . 3 ILE HB . 52894 1 15 . 1 . 1 3 3 ILE HG12 H 1 1.323 0.007 . 1 . . . . . 3 ILE HG12 . 52894 1 16 . 1 . 1 3 3 ILE HG13 H 1 1.323 0.007 . 1 . . . . . 3 ILE HG13 . 52894 1 17 . 1 . 1 3 3 ILE HG21 H 1 1.086 0.005 . 1 . . . . . 3 ILE HG21 . 52894 1 18 . 1 . 1 3 3 ILE HG22 H 1 1.086 0.005 . 1 . . . . . 3 ILE HG22 . 52894 1 19 . 1 . 1 3 3 ILE HG23 H 1 1.086 0.005 . 1 . . . . . 3 ILE HG23 . 52894 1 20 . 1 . 1 3 3 ILE HD11 H 1 0.900 0.004 . 1 . . . . . 3 ILE HD11 . 52894 1 21 . 1 . 1 3 3 ILE HD12 H 1 0.900 0.004 . 1 . . . . . 3 ILE HD12 . 52894 1 22 . 1 . 1 3 3 ILE HD13 H 1 0.900 0.004 . 1 . . . . . 3 ILE HD13 . 52894 1 23 . 1 . 1 4 4 ARG H H 1 8.198 0.003 . 1 . . . . . 4 ARG H . 52894 1 24 . 1 . 1 4 4 ARG HA H 1 4.088 0.002 . 1 . . . . . 4 ARG HA . 52894 1 25 . 1 . 1 4 4 ARG HB2 H 1 1.828 0.002 . 1 . . . . . 4 ARG HB2 . 52894 1 26 . 1 . 1 4 4 ARG HB3 H 1 1.828 0.002 . 1 . . . . . 4 ARG HB3 . 52894 1 27 . 1 . 1 4 4 ARG HG2 H 1 1.634 0.005 . 1 . . . . . 4 ARG HG2 . 52894 1 28 . 1 . 1 4 4 ARG HG3 H 1 1.634 0.005 . 1 . . . . . 4 ARG HG3 . 52894 1 29 . 1 . 1 4 4 ARG HD2 H 1 3.219 0.002 . 1 . . . . . 4 ARG HD2 . 52894 1 30 . 1 . 1 4 4 ARG HD3 H 1 3.219 0.002 . 1 . . . . . 4 ARG HD3 . 52894 1 31 . 1 . 1 4 4 ARG HE H 1 7.301 0.003 . 1 . . . . . 4 ARG HE . 52894 1 32 . 1 . 1 4 4 ARG HH11 H 1 6.948 0.000 . 1 . . . . . 4 ARG HH11 . 52894 1 33 . 1 . 1 4 4 ARG HH22 H 1 6.948 0.000 . 1 . . . . . 4 ARG HH22 . 52894 1 34 . 1 . 1 4 4 ARG CB C 13 26.637 0.000 . 1 . . . . . 4 ARG CB . 52894 1 35 . 1 . 1 5 5 ASN H H 1 8.470 0.002 . 1 . . . . . 5 ASN H . 52894 1 36 . 1 . 1 5 5 ASN HA H 1 4.727 0.001 . 1 . . . . . 5 ASN HA . 52894 1 37 . 1 . 1 5 5 ASN HB2 H 1 2.867 0.001 . 1 . . . . . 5 ASN HB2 . 52894 1 38 . 1 . 1 5 5 ASN HB3 H 1 2.867 0.001 . 1 . . . . . 5 ASN HB3 . 52894 1 39 . 1 . 1 5 5 ASN HD21 H 1 7.750 0.003 . 1 . . . . . 5 ASN HD21 . 52894 1 40 . 1 . 1 5 5 ASN HD22 H 1 7.011 0.002 . 1 . . . . . 5 ASN HD22 . 52894 1 41 . 1 . 1 6 6 CYS H H 1 8.341 0.002 . 1 . . . . . 6 CYS H . 52894 1 42 . 1 . 1 6 6 CYS HA H 1 4.830 0.002 . 1 . . . . . 6 CYS HA . 52894 1 43 . 1 . 1 6 6 CYS HB2 H 1 2.974 0.005 . 2 . . . . . 6 CYS HB2 . 52894 1 44 . 1 . 1 6 6 CYS HB3 H 1 3.251 0.008 . 2 . . . . . 6 CYS HB3 . 52894 1 45 . 1 . 1 7 7 PRO HA H 1 4.451 0.001 . 1 . . . . . 7 PRO HA . 52894 1 46 . 1 . 1 7 7 PRO HB2 H 1 2.306 0.006 . 2 . . . . . 7 PRO HB2 . 52894 1 47 . 1 . 1 7 7 PRO HB3 H 1 1.938 0.008 . 2 . . . . . 7 PRO HB3 . 52894 1 48 . 1 . 1 7 7 PRO HG2 H 1 2.041 0.007 . 2 . . . . . 7 PRO HG2 . 52894 1 49 . 1 . 1 7 7 PRO HG3 H 1 2.046 0.005 . 2 . . . . . 7 PRO HG3 . 52894 1 50 . 1 . 1 7 7 PRO HD2 H 1 3.783 0.005 . 2 . . . . . 7 PRO HD2 . 52894 1 51 . 1 . 1 7 7 PRO HD3 H 1 3.720 0.004 . 2 . . . . . 7 PRO HD3 . 52894 1 52 . 1 . 1 7 7 PRO CA C 13 59.774 0.000 . 1 . . . . . 7 PRO CA . 52894 1 53 . 1 . 1 7 7 PRO CB C 13 28.589 0.056 . 1 . . . . . 7 PRO CB . 52894 1 54 . 1 . 1 7 7 PRO CG C 13 23.969 0.000 . 1 . . . . . 7 PRO CG . 52894 1 55 . 1 . 1 7 7 PRO CD C 13 47.171 0.002 . 1 . . . . . 7 PRO CD . 52894 1 56 . 1 . 1 8 8 LYS H H 1 8.766 0.002 . 1 . . . . . 8 LYS H . 52894 1 57 . 1 . 1 8 8 LYS HA H 1 4.264 0.002 . 1 . . . . . 8 LYS HA . 52894 1 58 . 1 . 1 8 8 LYS HB2 H 1 1.832 0.014 . 1 . . . . . 8 LYS HB2 . 52894 1 59 . 1 . 1 8 8 LYS HB3 H 1 1.832 0.014 . 1 . . . . . 8 LYS HB3 . 52894 1 60 . 1 . 1 8 8 LYS HG2 H 1 1.479 0.005 . 1 . . . . . 8 LYS HG2 . 52894 1 61 . 1 . 1 8 8 LYS HG3 H 1 1.479 0.005 . 1 . . . . . 8 LYS HG3 . 52894 1 62 . 1 . 1 8 8 LYS HD2 H 1 1.695 0.003 . 1 . . . . . 8 LYS HD2 . 52894 1 63 . 1 . 1 8 8 LYS HD3 H 1 1.695 0.003 . 1 . . . . . 8 LYS HD3 . 52894 1 64 . 1 . 1 8 8 LYS HE2 H 1 3.009 0.002 . 1 . . . . . 8 LYS HE2 . 52894 1 65 . 1 . 1 8 8 LYS HE3 H 1 3.009 0.002 . 1 . . . . . 8 LYS HE3 . 52894 1 66 . 1 . 1 8 8 LYS HZ1 H 1 7.603 0.005 . 1 . . . . . 8 LYS HZ1 . 52894 1 67 . 1 . 1 8 8 LYS HZ2 H 1 7.603 0.005 . 1 . . . . . 8 LYS HZ2 . 52894 1 68 . 1 . 1 8 8 LYS HZ3 H 1 7.603 0.005 . 1 . . . . . 8 LYS HZ3 . 52894 1 69 . 1 . 1 8 8 LYS CB C 13 29.302 0.000 . 1 . . . . . 8 LYS CB . 52894 1 70 . 1 . 1 9 9 GLY H H 1 8.593 0.004 . 1 . . . . . 9 GLY H . 52894 1 71 . 1 . 1 9 9 GLY HA2 H 1 3.920 0.002 . 1 . . . . . 9 GLY HA2 . 52894 1 72 . 1 . 1 9 9 GLY HA3 H 1 3.920 0.002 . 1 . . . . . 9 GLY HA3 . 52894 1 stop_ save_