################################### # 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 52507 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name PpcAK19AW45M_heme_shifts_80mM_phosphate_250mM_ionic_strength_pH7 _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-1H TOCSY' . . . 52507 1 2 '2D 1H-1H NOESY' . . . 52507 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 . . 52507 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 . 2 . 2 1 1 HEM HAB H 1 6.209 0.002 . . . . . . . 30 HEM HAB . 52507 1 2 . 2 . 2 1 1 HEM HAC H 1 6.246 0.001 . . . . . . . 30 HEM HAC . 52507 1 3 . 2 . 2 1 1 HEM HBB H 1 2.168 0.001 . . . . . . . 30 HEM HBB . 52507 1 4 . 2 . 2 1 1 HEM HBBA H 1 2.168 0.001 . . . . . . . 30 HEM HBBA . 52507 1 5 . 2 . 2 1 1 HEM HBC H 1 1.860 0.004 . . . . . . . 30 HEM HBC . 52507 1 6 . 2 . 2 1 1 HEM HBCA H 1 1.860 0.004 . . . . . . . 30 HEM HBCA . 52507 1 7 . 2 . 2 1 1 HEM HHA H 1 9.336 0.001 . . . . . . . 30 HEM HHA . 52507 1 8 . 2 . 2 1 1 HEM HHB H 1 9.528 0.001 . . . . . . . 30 HEM HHB . 52507 1 9 . 2 . 2 1 1 HEM HHC H 1 9.594 0.003 . . . . . . . 30 HEM HHC . 52507 1 10 . 2 . 2 1 1 HEM HHD H 1 9.119 0.002 . . . . . . . 30 HEM HHD . 52507 1 11 . 2 . 2 1 1 HEM HMA H 1 3.364 0.000 . . . . . . . 30 HEM HMA . 52507 1 12 . 2 . 2 1 1 HEM HMAA H 1 3.364 0.000 . . . . . . . 30 HEM HMAA . 52507 1 13 . 2 . 2 1 1 HEM HMAB H 1 3.364 0.000 . . . . . . . 30 HEM HMAB . 52507 1 14 . 2 . 2 1 1 HEM HMB H 1 3.548 0.002 . . . . . . . 30 HEM HMB . 52507 1 15 . 2 . 2 1 1 HEM HMBA H 1 3.548 0.002 . . . . . . . 30 HEM HMBA . 52507 1 16 . 2 . 2 1 1 HEM HMBB H 1 3.548 0.002 . . . . . . . 30 HEM HMBB . 52507 1 17 . 2 . 2 1 1 HEM HMC H 1 3.556 0.002 . . . . . . . 30 HEM HMC . 52507 1 18 . 2 . 2 1 1 HEM HMCA H 1 3.556 0.002 . . . . . . . 30 HEM HMCA . 52507 1 19 . 2 . 2 1 1 HEM HMCB H 1 3.556 0.002 . . . . . . . 30 HEM HMCB . 52507 1 20 . 2 . 2 1 1 HEM HMD H 1 2.672 0.002 . . . . . . . 30 HEM HMD . 52507 1 21 . 2 . 2 1 1 HEM HMDA H 1 2.672 0.002 . . . . . . . 30 HEM HMDA . 52507 1 22 . 2 . 2 1 1 HEM HMDB H 1 2.672 0.002 . . . . . . . 30 HEM HMDB . 52507 1 23 . 3 . 2 1 1 HEM HAB H 1 6.558 0.002 . . . . . . . 53 HEM HAB . 52507 1 24 . 3 . 2 1 1 HEM HAC H 1 6.599 0.001 . . . . . . . 53 HEM HAC . 52507 1 25 . 3 . 2 1 1 HEM HBB H 1 2.169 0.003 . . . . . . . 53 HEM HBB . 52507 1 26 . 3 . 2 1 1 HEM HBBA H 1 2.169 0.003 . . . . . . . 53 HEM HBBA . 52507 1 27 . 3 . 2 1 1 HEM HBC H 1 2.970 0.001 . . . . . . . 53 HEM HBC . 52507 1 28 . 3 . 2 1 1 HEM HBCA H 1 2.970 0.001 . . . . . . . 53 HEM HBCA . 52507 1 29 . 3 . 2 1 1 HEM HHA H 1 9.512 0.000 . . . . . . . 53 HEM HHA . 52507 1 30 . 3 . 2 1 1 HEM HHB H 1 10.231 0.001 . . . . . . . 53 HEM HHB . 52507 1 31 . 3 . 2 1 1 HEM HHC H 1 9.742 0.000 . . . . . . . 53 HEM HHC . 52507 1 32 . 3 . 2 1 1 HEM HHD H 1 9.883 0.001 . . . . . . . 53 HEM HHD . 52507 1 33 . 3 . 2 1 1 HEM HMA H 1 3.942 0.000 . . . . . . . 53 HEM HMA . 52507 1 34 . 3 . 2 1 1 HEM HMAA H 1 3.942 0.000 . . . . . . . 53 HEM HMAA . 52507 1 35 . 3 . 2 1 1 HEM HMAB H 1 3.942 0.000 . . . . . . . 53 HEM HMAB . 52507 1 36 . 3 . 2 1 1 HEM HMB H 1 4.390 0.003 . . . . . . . 53 HEM HMB . 52507 1 37 . 3 . 2 1 1 HEM HMBA H 1 4.390 0.003 . . . . . . . 53 HEM HMBA . 52507 1 38 . 3 . 2 1 1 HEM HMBB H 1 4.390 0.003 . . . . . . . 53 HEM HMBB . 52507 1 39 . 3 . 2 1 1 HEM HMC H 1 4.034 0.001 . . . . . . . 53 HEM HMC . 52507 1 40 . 3 . 2 1 1 HEM HMCA H 1 4.034 0.001 . . . . . . . 53 HEM HMCA . 52507 1 41 . 3 . 2 1 1 HEM HMCB H 1 4.034 0.001 . . . . . . . 53 HEM HMCB . 52507 1 42 . 3 . 2 1 1 HEM HMD H 1 3.509 0.001 . . . . . . . 53 HEM HMD . 52507 1 43 . 3 . 2 1 1 HEM HMDA H 1 3.509 0.001 . . . . . . . 53 HEM HMDA . 52507 1 44 . 3 . 2 1 1 HEM HMDB H 1 3.509 0.001 . . . . . . . 53 HEM HMDB . 52507 1 45 . 4 . 2 1 1 HEM HAB H 1 5.936 0.004 . . . . . . . 67 HEM HAB . 52507 1 46 . 4 . 2 1 1 HEM HAC H 1 6.365 0.001 . . . . . . . 67 HEM HAC . 52507 1 47 . 4 . 2 1 1 HEM HBB H 1 2.084 0.001 . . . . . . . 67 HEM HBB . 52507 1 48 . 4 . 2 1 1 HEM HBBA H 1 2.084 0.001 . . . . . . . 67 HEM HBBA . 52507 1 49 . 4 . 2 1 1 HEM HBC H 1 1.576 0.001 . . . . . . . 67 HEM HBC . 52507 1 50 . 4 . 2 1 1 HEM HBCA H 1 1.576 0.001 . . . . . . . 67 HEM HBCA . 52507 1 51 . 4 . 2 1 1 HEM HHA H 1 9.465 0.000 . . . . . . . 67 HEM HHA . 52507 1 52 . 4 . 2 1 1 HEM HHB H 1 9.449 0.001 . . . . . . . 67 HEM HHB . 52507 1 53 . 4 . 2 1 1 HEM HHC H 1 9.053 0.000 . . . . . . . 67 HEM HHC . 52507 1 54 . 4 . 2 1 1 HEM HHD H 1 9.368 0.000 . . . . . . . 67 HEM HHD . 52507 1 55 . 4 . 2 1 1 HEM HMA H 1 3.356 0.000 . . . . . . . 67 HEM HMA . 52507 1 56 . 4 . 2 1 1 HEM HMAA H 1 3.356 0.000 . . . . . . . 67 HEM HMAA . 52507 1 57 . 4 . 2 1 1 HEM HMAB H 1 3.356 0.000 . . . . . . . 67 HEM HMAB . 52507 1 58 . 4 . 2 1 1 HEM HMB H 1 3.626 0.006 . . . . . . . 67 HEM HMB . 52507 1 59 . 4 . 2 1 1 HEM HMBA H 1 3.626 0.006 . . . . . . . 67 HEM HMBA . 52507 1 60 . 4 . 2 1 1 HEM HMBB H 1 3.626 0.006 . . . . . . . 67 HEM HMBB . 52507 1 61 . 4 . 2 1 1 HEM HMC H 1 3.067 0.001 . . . . . . . 67 HEM HMC . 52507 1 62 . 4 . 2 1 1 HEM HMCA H 1 3.067 0.001 . . . . . . . 67 HEM HMCA . 52507 1 63 . 4 . 2 1 1 HEM HMCB H 1 3.067 0.001 . . . . . . . 67 HEM HMCB . 52507 1 64 . 4 . 2 1 1 HEM HMD H 1 3.696 0.001 . . . . . . . 67 HEM HMD . 52507 1 65 . 4 . 2 1 1 HEM HMDA H 1 3.696 0.001 . . . . . . . 67 HEM HMDA . 52507 1 66 . 4 . 2 1 1 HEM HMDB H 1 3.696 0.001 . . . . . . . 67 HEM HMDB . 52507 1 stop_ save_