################################### # 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 52754 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name MMMKPD2 _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 '1D 1H' . . . 52754 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 1 $software_1 . . 52754 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 MET HA H 1 3.796 0.005 . 1 . . . . . 1 MET HA . 52754 1 2 . 1 . 1 1 1 MET HB2 H 1 1.935 0.004 . 1 . . . . . 1 MET HB2 . 52754 1 3 . 1 . 1 1 1 MET HG2 H 1 2.425 0.006 . 1 . . . . . 1 MET HG2 . 52754 1 4 . 1 . 1 1 1 MET HG3 H 1 2.425 0.006 . 1 . . . . . 1 MET HG3 . 52754 1 5 . 1 . 1 1 1 MET HE1 H 1 1.955 0.005 . 1 . . . . . 1 MET ME . 52754 1 6 . 1 . 1 1 1 MET HE2 H 1 1.955 0.005 . 1 . . . . . 1 MET ME . 52754 1 7 . 1 . 1 1 1 MET HE3 H 1 1.955 0.005 . 1 . . . . . 1 MET ME . 52754 1 8 . 1 . 1 2 2 MET H H 1 8.409 0 . 1 . . . . . 2 MET H . 52754 1 9 . 1 . 1 2 2 MET HA H 1 4.362 0.01 . 1 . . . . . 2 MET HA . 52754 1 10 . 1 . 1 2 2 MET HB2 H 1 1.874 0.005 . 1 . . . . . 2 MET HB2 . 52754 1 11 . 1 . 1 2 2 MET HB3 H 1 1.887 0.005 . 1 . . . . . 2 MET HB3 . 52754 1 12 . 1 . 1 2 2 MET HG2 H 1 2.404 0.006 . 1 . . . . . 2 MET HG2 . 52754 1 13 . 1 . 1 2 2 MET HG3 H 1 2.464 0.002 . 1 . . . . . 2 MET HG3 . 52754 1 14 . 1 . 1 2 2 MET HE1 H 1 1.959 0.004 . 1 . . . . . 2 MET ME . 52754 1 15 . 1 . 1 2 2 MET HE2 H 1 1.959 0.004 . 1 . . . . . 2 MET ME . 52754 1 16 . 1 . 1 2 2 MET HE3 H 1 1.959 0.004 . 1 . . . . . 2 MET ME . 52754 1 17 . 1 . 1 3 3 MET H H 1 8.121 0.002 . 1 . . . . . 3 MET H . 52754 1 18 . 1 . 1 3 3 MET HA H 1 4.32 0.005 . 1 . . . . . 3 MET HA . 52754 1 19 . 1 . 1 3 3 MET HB2 H 1 1.848 0.001 . 1 . . . . . 3 MET HB2 . 52754 1 20 . 1 . 1 3 3 MET HB3 H 1 1.902 0.005 . 1 . . . . . 3 MET HB3 . 52754 1 21 . 1 . 1 3 3 MET HG2 H 1 2.379 0.005 . 1 . . . . . 3 MET HG2 . 52754 1 22 . 1 . 1 3 3 MET HG3 H 1 2.449 0.008 . 1 . . . . . 3 MET HG3 . 52754 1 23 . 1 . 1 3 3 MET HE1 H 1 1.97 0.008 . 1 . . . . . 3 MET ME . 52754 1 24 . 1 . 1 3 3 MET HE2 H 1 1.97 0.008 . 1 . . . . . 3 MET ME . 52754 1 25 . 1 . 1 3 3 MET HE3 H 1 1.97 0.008 . 1 . . . . . 3 MET ME . 52754 1 26 . 1 . 1 4 4 LYS H H 1 8.207 0.005 . 1 . . . . . 4 LYS H . 52754 1 27 . 1 . 1 4 4 LYS HA H 1 4.478 0.007 . 1 . . . . . 4 LYS HA . 52754 1 28 . 1 . 1 4 4 LYS HB2 H 1 1.72 0.013 . 1 . . . . . 4 LYS HB2 . 52754 1 29 . 1 . 1 4 4 LYS HB3 H 1 1.72 0.013 . 1 . . . . . 4 LYS HB3 . 52754 1 30 . 1 . 1 4 4 LYS HG2 H 1 1.554 0.025 . 1 . . . . . 4 LYS HG2 . 52754 1 31 . 1 . 1 4 4 LYS HG3 H 1 1.554 0.025 . 1 . . . . . 4 LYS HG3 . 52754 1 32 . 1 . 1 4 4 LYS HD2 H 1 1.32 0 . 1 . . . . . 4 LYS HD2 . 52754 1 33 . 1 . 1 4 4 LYS HD3 H 1 1.397 0.025 . 1 . . . . . 4 LYS HD3 . 52754 1 34 . 1 . 1 4 4 LYS HE2 H 1 2.928 0.138 . 1 . . . . . 4 LYS HE2 . 52754 1 35 . 1 . 1 4 4 LYS HE3 H 1 2.928 0.138 . 1 . . . . . 4 LYS HE3 . 52754 1 36 . 1 . 1 4 4 LYS HZ1 H 1 7.275 0.173 . 1 . . . . . 4 LYS QZ . 52754 1 37 . 1 . 1 4 4 LYS HZ2 H 1 7.275 0.173 . 1 . . . . . 4 LYS QZ . 52754 1 38 . 1 . 1 4 4 LYS HZ3 H 1 7.275 0.173 . 1 . . . . . 4 LYS QZ . 52754 1 39 . 1 . 1 5 5 PRO HA H 1 4.33 0.006 . 1 . . . . . 5 PRO HA . 52754 1 40 . 1 . 1 5 5 PRO HB2 H 1 1.865 0.003 . 1 . . . . . 5 PRO HB2 . 52754 1 41 . 1 . 1 5 5 PRO HB3 H 1 2.132 0.013 . 1 . . . . . 5 PRO HB3 . 52754 1 42 . 1 . 1 5 5 PRO HG2 H 1 1.762 0.008 . 1 . . . . . 5 PRO HG2 . 52754 1 43 . 1 . 1 5 5 PRO HG3 H 1 1.762 0.008 . 1 . . . . . 5 PRO HG3 . 52754 1 44 . 1 . 1 5 5 PRO HD2 H 1 3.582 0.016 . 1 . . . . . 5 PRO HD2 . 52754 1 45 . 1 . 1 5 5 PRO HD3 H 1 3.668 0.007 . 1 . . . . . 5 PRO HD3 . 52754 1 46 . 1 . 1 6 6 ASP H H 1 8.257 0.014 . 1 . . . . . 6 ASP H . 52754 1 47 . 1 . 1 6 6 ASP HA H 1 4.298 0.006 . 1 . . . . . 6 ASP HA . 52754 1 48 . 1 . 1 6 6 ASP HB2 H 1 2.51 0.002 . 1 . . . . . 6 ASP HB2 . 52754 1 49 . 1 . 1 6 6 ASP HB3 H 1 2.546 0.012 . 1 . . . . . 6 ASP HB3 . 52754 1 50 . 1 . 1 7 7 MET H H 1 8.076 0 . 1 . . . . . 7 MET H . 52754 1 51 . 1 . 1 7 7 MET HA H 1 4.31 0.003 . 1 . . . . . 7 MET HA . 52754 1 52 . 1 . 1 7 7 MET HB2 H 1 1.883 0.003 . 1 . . . . . 7 MET HB2 . 52754 1 53 . 1 . 1 7 7 MET HB3 H 1 1.987 0.006 . 1 . . . . . 7 MET HB3 . 52754 1 54 . 1 . 1 7 7 MET HG2 H 1 2.389 0.006 . 1 . . . . . 7 MET HG2 . 52754 1 55 . 1 . 1 7 7 MET HG3 H 1 2.475 0.008 . 1 . . . . . 7 MET HG3 . 52754 1 56 . 1 . 1 7 7 MET HE1 H 1 1.962 0.002 . 1 . . . . . 7 MET ME . 52754 1 57 . 1 . 1 7 7 MET HE2 H 1 1.962 0.002 . 1 . . . . . 7 MET ME . 52754 1 58 . 1 . 1 7 7 MET HE3 H 1 1.962 0.002 . 1 . . . . . 7 MET ME . 52754 1 59 . 1 . 1 8 8 MET HA H 1 4.303 0.005 . 1 . . . . . 8 MET HA . 52754 1 60 . 1 . 1 8 8 MET HB2 H 1 1.902 0.001 . 1 . . . . . 8 MET HB2 . 52754 1 61 . 1 . 1 8 8 MET HB3 H 1 1.918 0.006 . 1 . . . . . 8 MET HB3 . 52754 1 62 . 1 . 1 8 8 MET HG2 H 1 2.386 0.005 . 1 . . . . . 8 MET HG2 . 52754 1 63 . 1 . 1 8 8 MET HG3 H 1 2.466 0.003 . 1 . . . . . 8 MET HG3 . 52754 1 64 . 1 . 1 8 8 MET HE1 H 1 1.962 0.001 . 1 . . . . . 8 MET ME . 52754 1 65 . 1 . 1 8 8 MET HE2 H 1 1.962 0.001 . 1 . . . . . 8 MET ME . 52754 1 66 . 1 . 1 8 8 MET HE3 H 1 1.962 0.001 . 1 . . . . . 8 MET ME . 52754 1 67 . 1 . 1 9 9 MET H H 1 7.847 0.028 . 1 . . . . . 9 MET H . 52754 1 68 . 1 . 1 9 9 MET HA H 1 4.185 0.011 . 1 . . . . . 9 MET HA . 52754 1 69 . 1 . 1 9 9 MET HB2 H 1 1.962 0.001 . 1 . . . . . 9 MET HB2 . 52754 1 70 . 1 . 1 9 9 MET HB3 H 1 1.962 0.001 . 1 . . . . . 9 MET HB3 . 52754 1 71 . 1 . 1 9 9 MET HG2 H 1 2.5 0.005 . 1 . . . . . 9 MET HG2 . 52754 1 72 . 1 . 1 9 9 MET HG3 H 1 2.5 0.005 . 1 . . . . . 9 MET HG3 . 52754 1 73 . 1 . 1 9 9 MET HE1 H 1 1.962 0.002 . 1 . . . . . 9 MET ME . 52754 1 74 . 1 . 1 9 9 MET HE2 H 1 1.962 0.002 . 1 . . . . . 9 MET ME . 52754 1 75 . 1 . 1 9 9 MET HE3 H 1 1.962 0.002 . 1 . . . . . 9 MET ME . 52754 1 76 . 1 . 1 10 10 LYS H H 1 8.232 0.003 . 1 . . . . . 10 LYS H . 52754 1 77 . 1 . 1 10 10 LYS HA H 1 4.496 0.006 . 1 . . . . . 10 LYS HA . 52754 1 78 . 1 . 1 10 10 LYS HB2 H 1 1.663 0.018 . 1 . . . . . 10 LYS HB2 . 52754 1 79 . 1 . 1 10 10 LYS HB3 H 1 1.663 0.018 . 1 . . . . . 10 LYS HB3 . 52754 1 80 . 1 . 1 10 10 LYS HG2 H 1 1.345 0.014 . 1 . . . . . 10 LYS HG2 . 52754 1 81 . 1 . 1 10 10 LYS HG3 H 1 1.345 0.014 . 1 . . . . . 10 LYS HG3 . 52754 1 82 . 1 . 1 10 10 LYS HD2 H 1 1.617 0.012 . 1 . . . . . 10 LYS HD2 . 52754 1 83 . 1 . 1 10 10 LYS HD3 H 1 1.617 0.012 . 1 . . . . . 10 LYS HD3 . 52754 1 84 . 1 . 1 10 10 LYS HE2 H 1 2.86 0.041 . 1 . . . . . 10 LYS HE2 . 52754 1 85 . 1 . 1 10 10 LYS HE3 H 1 2.86 0.041 . 1 . . . . . 10 LYS HE3 . 52754 1 86 . 1 . 1 10 10 LYS HZ1 H 1 7.194 0.203 . 1 . . . . . 10 LYS QZ . 52754 1 87 . 1 . 1 10 10 LYS HZ2 H 1 7.194 0.203 . 1 . . . . . 10 LYS QZ . 52754 1 88 . 1 . 1 10 10 LYS HZ3 H 1 7.194 0.203 . 1 . . . . . 10 LYS QZ . 52754 1 89 . 1 . 1 11 11 PRO HA H 1 4.251 0.006 . 1 . . . . . 11 PRO HA . 52754 1 90 . 1 . 1 11 11 PRO HB2 H 1 1.893 0 . 1 . . . . . 11 PRO HB2 . 52754 1 91 . 1 . 1 11 11 PRO HB3 H 1 2.187 0.024 . 1 . . . . . 11 PRO HB3 . 52754 1 92 . 1 . 1 11 11 PRO HG2 H 1 1.795 0.008 . 1 . . . . . 11 PRO HG2 . 52754 1 93 . 1 . 1 11 11 PRO HG3 H 1 1.795 0.008 . 1 . . . . . 11 PRO HG3 . 52754 1 94 . 1 . 1 11 11 PRO HD2 H 1 3.537 0.027 . 1 . . . . . 11 PRO HD2 . 52754 1 95 . 1 . 1 11 11 PRO HD3 H 1 3.717 0.019 . 1 . . . . . 11 PRO HD3 . 52754 1 96 . 1 . 1 12 12 ASP H H 1 8.335 0.024 . 1 . . . . . 12 ASP H . 52754 1 97 . 1 . 1 12 12 ASP HA H 1 4.402 0.006 . 1 . . . . . 12 ASP HA . 52754 1 98 . 1 . 1 12 12 ASP HB2 H 1 2.523 0.007 . 1 . . . . . 12 ASP HB2 . 52754 1 99 . 1 . 1 12 12 ASP HB3 H 1 2.609 0.047 . 1 . . . . . 12 ASP HB3 . 52754 1 stop_ save_