################################### # 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_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4135 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 'Assignment of non-exchangeable proton resonances at 30 degrees C' _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 $sample_one . 4135 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 C H5 H 1 5.92 0.02 . 1 . . . . . . . . 4135 1 2 . 1 1 1 1 C H6 H 1 7.95 0.02 . 1 . . . . . . . . 4135 1 3 . 1 1 1 1 C H1' H 1 5.53 0.02 . 1 . . . . . . . . 4135 1 4 . 1 1 1 1 C H2' H 1 4.48 0.02 . 1 . . . . . . . . 4135 1 5 . 1 1 1 1 C H3' H 1 4.49 0.02 . 1 . . . . . . . . 4135 1 6 . 1 1 1 1 C H4' H 1 4.25 0.02 . 1 . . . . . . . . 4135 1 7 . 1 1 1 1 C H5' H 1 3.86 0.02 . 2 . . . . . . . . 4135 1 8 . 1 1 1 1 C H5'' H 1 3.96 0.02 . 2 . . . . . . . . 4135 1 9 . 1 1 2 2 G H8 H 1 7.73 0.02 . 1 . . . . . . . . 4135 1 10 . 1 1 2 2 G H1' H 1 5.69 0.02 . 1 . . . . . . . . 4135 1 11 . 1 1 2 2 G H2' H 1 4.64 0.02 . 1 . . . . . . . . 4135 1 12 . 1 1 2 2 G H3' H 1 4.68 0.02 . 1 . . . . . . . . 4135 1 13 . 1 1 2 2 G H4' H 1 4.47 0.02 . 1 . . . . . . . . 4135 1 14 . 1 1 2 2 G H5' H 1 4.15 0.02 . 2 . . . . . . . . 4135 1 15 . 1 1 2 2 G P P 31 -3.64 0.08 . 1 . . . . . . . . 4135 1 16 . 1 1 3 3 A H2 H 1 7.73 0.02 . 1 . . . . . . . . 4135 1 17 . 1 1 3 3 A H8 H 1 7.87 0.02 . 1 . . . . . . . . 4135 1 18 . 1 1 3 3 A H1' H 1 5.92 0.02 . 1 . . . . . . . . 4135 1 19 . 1 1 3 3 A H2' H 1 4.50 0.02 . 1 . . . . . . . . 4135 1 20 . 1 1 3 3 A H3' H 1 4.56 0.02 . 1 . . . . . . . . 4135 1 21 . 1 1 3 3 A H4' H 1 4.47 0.02 . 1 . . . . . . . . 4135 1 22 . 1 1 3 3 A H5' H 1 4.13 0.02 . 2 . . . . . . . . 4135 1 23 . 1 1 3 3 A P P 31 -3.99 0.08 . 1 . . . . . . . . 4135 1 24 . 1 1 4 4 C H5 H 1 5.15 0.02 . 1 . . . . . . . . 4135 1 25 . 1 1 4 4 C H6 H 1 7.27 0.02 . 1 . . . . . . . . 4135 1 26 . 1 1 4 4 C H1' H 1 5.33 0.02 . 1 . . . . . . . . 4135 1 27 . 1 1 4 4 C H2' H 1 4.03 0.02 . 1 . . . . . . . . 4135 1 28 . 1 1 4 4 C H3' H 1 4.27 0.02 . 1 . . . . . . . . 4135 1 29 . 1 1 4 4 C H4' H 1 4.31 0.02 . 1 . . . . . . . . 4135 1 30 . 1 1 4 4 C H5' H 1 3.98 0.02 . 2 . . . . . . . . 4135 1 31 . 1 1 4 4 C H5'' H 1 4.42 0.02 . 2 . . . . . . . . 4135 1 32 . 1 1 4 4 C P P 31 -4.09 0.08 . 1 . . . . . . . . 4135 1 33 . 1 1 5 5 U H5 H 1 5.28 0.02 . 1 . . . . . . . . 4135 1 34 . 1 1 5 5 U H6 H 1 7.54 0.02 . 1 . . . . . . . . 4135 1 35 . 1 1 5 5 U H1' H 1 5.49 0.02 . 1 . . . . . . . . 4135 1 36 . 1 1 5 5 U H2' H 1 4.47 0.02 . 1 . . . . . . . . 4135 1 37 . 1 1 5 5 U H3' H 1 4.21 0.02 . 1 . . . . . . . . 4135 1 38 . 1 1 5 5 U H4' H 1 4.34 0.02 . 1 . . . . . . . . 4135 1 39 . 1 1 5 5 U H5' H 1 3.99 0.02 . 2 . . . . . . . . 4135 1 40 . 1 1 5 5 U H5'' H 1 4.41 0.02 . 2 . . . . . . . . 4135 1 41 . 1 1 5 5 U P P 31 -4.26 0.08 . 5 . . . . . . . . 4135 1 42 . 1 1 6 6 C H5 H 1 5.75 0.02 . 1 . . . . . . . . 4135 1 43 . 1 1 6 6 C H6 H 1 7.90 0.02 . 1 . . . . . . . . 4135 1 44 . 1 1 6 6 C H1' H 1 5.47 0.02 . 1 . . . . . . . . 4135 1 45 . 1 1 6 6 C H2' H 1 4.39 0.02 . 1 . . . . . . . . 4135 1 46 . 1 1 6 6 C H3' H 1 4.57 0.02 . 1 . . . . . . . . 4135 1 47 . 1 1 6 6 C H4' H 1 4.41 0.02 . 1 . . . . . . . . 4135 1 48 . 1 1 6 6 C H5' H 1 4.06 0.02 . 2 . . . . . . . . 4135 1 49 . 1 1 6 6 C H5'' H 1 4.34 0.02 . 2 . . . . . . . . 4135 1 50 . 1 1 6 6 C P P 31 -4.36 0.08 . 1 . . . . . . . . 4135 1 51 . 1 1 7 7 A H2 H 1 7.03 0.02 . 1 . . . . . . . . 4135 1 52 . 1 1 7 7 A H8 H 1 8.05 0.02 . 1 . . . . . . . . 4135 1 53 . 1 1 7 7 A H1' H 1 5.86 0.02 . 1 . . . . . . . . 4135 1 54 . 1 1 7 7 A H2' H 1 4.65 0.02 . 1 . . . . . . . . 4135 1 55 . 1 1 7 7 A H3' H 1 4.73 0.02 . 1 . . . . . . . . 4135 1 56 . 1 1 7 7 A H4' H 1 4.40 0.02 . 1 . . . . . . . . 4135 1 57 . 1 1 7 7 A H5' H 1 4.10 0.02 . 2 . . . . . . . . 4135 1 58 . 1 1 7 7 A H5'' H 1 4.51 0.02 . 2 . . . . . . . . 4135 1 59 . 1 1 7 7 A P P 31 -3.99 0.08 . 1 . . . . . . . . 4135 1 60 . 1 1 8 8 G H8 H 1 6.99 0.02 . 1 . . . . . . . . 4135 1 61 . 1 1 8 8 G H1' H 1 5.42 0.02 . 1 . . . . . . . . 4135 1 62 . 1 1 8 8 G H2' H 1 4.33 0.02 . 1 . . . . . . . . 4135 1 63 . 1 1 8 8 G H3' H 1 4.28 0.02 . 1 . . . . . . . . 4135 1 64 . 1 1 8 8 G H4' H 1 4.36 0.02 . 1 . . . . . . . . 4135 1 65 . 1 1 8 8 G H5' H 1 3.97 0.02 . 2 . . . . . . . . 4135 1 66 . 1 1 8 8 G P P 31 -3.72 0.08 . 1 . . . . . . . . 4135 1 67 . 1 1 9 9 G H8 H 1 7.16 0.02 . 1 . . . . . . . . 4135 1 68 . 1 1 9 9 G H1' H 1 5.74 0.02 . 1 . . . . . . . . 4135 1 69 . 1 1 9 9 G H2' H 1 3.96 0.02 . 1 . . . . . . . . 4135 1 70 . 1 1 9 9 G H3' H 1 4.12 0.02 . 1 . . . . . . . . 4135 1 71 . 1 1 9 9 G H4' H 1 4.34 0.02 . 1 . . . . . . . . 4135 1 72 . 1 1 9 9 G H5' H 1 3.93 0.02 . 2 . . . . . . . . 4135 1 73 . 1 1 9 9 G H5'' H 1 4.38 0.02 . 2 . . . . . . . . 4135 1 74 . 1 1 9 9 G P P 31 -4.06 0.08 . 1 . . . . . . . . 4135 1 stop_ save_ ################################### # 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_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_two _Assigned_chem_shift_list.Entry_ID 4135 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 'Assignment of non-exchangeable proton resonances at 30 degrees C' _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 . . 2 $sample_two . 4135 2 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 . 2 2 1 1 C H5 H 1 5.97 0.02 . 1 . . . . . . . . 4135 2 2 . 2 2 1 1 C H6 H 1 8.08 0.02 . 1 . . . . . . . . 4135 2 3 . 2 2 1 1 C H1' H 1 5.47 0.02 . 1 . . . . . . . . 4135 2 4 . 2 2 1 1 C H2' H 1 4.41 0.02 . 1 . . . . . . . . 4135 2 5 . 2 2 1 1 C H3' H 1 4.43 0.02 . 1 . . . . . . . . 4135 2 6 . 2 2 1 1 C H4' H 1 4.28 0.02 . 1 . . . . . . . . 4135 2 7 . 2 2 1 1 C H5' H 1 3.87 0.02 . 2 . . . . . . . . 4135 2 8 . 2 2 1 1 C H5'' H 1 4.01 0.02 . 2 . . . . . . . . 4135 2 9 . 2 2 2 2 C H5 H 1 5.57 0.02 . 1 . . . . . . . . 4135 2 10 . 2 2 2 2 C H6 H 1 7.95 0.02 . 1 . . . . . . . . 4135 2 11 . 2 2 2 2 C H1' H 1 5.55 0.02 . 1 . . . . . . . . 4135 2 12 . 2 2 2 2 C H2' H 1 4.36 0.02 . 1 . . . . . . . . 4135 2 13 . 2 2 2 2 C H3' H 1 4.54 0.02 . 1 . . . . . . . . 4135 2 14 . 2 2 2 2 C H4' H 1 4.41 0.02 . 1 . . . . . . . . 4135 2 15 . 2 2 2 2 C H5' H 1 4.08 0.02 . 2 . . . . . . . . 4135 2 16 . 2 2 2 2 C P P 31 -4.41 0.08 . 1 . . . . . . . . 4135 2 17 . 2 2 3 3 U H5 H 1 5.40 0.02 . 1 . . . . . . . . 4135 2 18 . 2 2 3 3 U H6 H 1 7.81 0.02 . 1 . . . . . . . . 4135 2 19 . 2 2 3 3 U H1' H 1 5.47 0.02 . 1 . . . . . . . . 4135 2 20 . 2 2 3 3 U H2' H 1 4.49 0.02 . 1 . . . . . . . . 4135 2 21 . 2 2 3 3 U H3' H 1 4.54 0.02 . 1 . . . . . . . . 4135 2 22 . 2 2 3 3 U H4' H 1 4.35 0.02 . 1 . . . . . . . . 4135 2 23 . 2 2 3 3 U H5' H 1 4.08 0.02 . 2 . . . . . . . . 4135 2 24 . 2 2 3 3 U H5'' H 1 4.41 0.02 . 2 . . . . . . . . 4135 2 25 . 2 2 3 3 U P P 31 -4.14 0.08 . 5 . . . . . . . . 4135 2 26 . 2 2 4 4 G H8 H 1 7.68 0.02 . 1 . . . . . . . . 4135 2 27 . 2 2 4 4 G H1' H 1 5.69 0.02 . 1 . . . . . . . . 4135 2 28 . 2 2 4 4 G H2' H 1 4.04 0.02 . 1 . . . . . . . . 4135 2 29 . 2 2 4 4 G H3' H 1 4.61 0.02 . 1 . . . . . . . . 4135 2 30 . 2 2 4 4 G H4' H 1 4.38 0.02 . 1 . . . . . . . . 4135 2 31 . 2 2 4 4 G H5' H 1 4.08 0.02 . 2 . . . . . . . . 4135 2 32 . 2 2 4 4 G P P 31 -3.91 0.08 . 5 . . . . . . . . 4135 2 33 . 2 2 5 5 C H5 H 1 5.00 0.02 . 1 . . . . . . . . 4135 2 34 . 2 2 5 5 C H6 H 1 7.47 0.02 . 1 . . . . . . . . 4135 2 35 . 2 2 5 5 C H1' H 1 5.59 0.02 . 1 . . . . . . . . 4135 2 36 . 2 2 5 5 C H2' H 1 4.48 0.02 . 1 . . . . . . . . 4135 2 37 . 2 2 5 5 C H3' H 1 4.30 0.02 . 1 . . . . . . . . 4135 2 38 . 2 2 5 5 C H4' H 1 4.28 0.02 . 1 . . . . . . . . 4135 2 39 . 2 2 5 5 C H5' H 1 4.42 0.02 . 2 . . . . . . . . 4135 2 40 . 2 2 5 5 C P P 31 -4.20 0.08 . 1 . . . . . . . . 4135 2 41 . 2 2 6 6 G H8 H 1 7.35 0.02 . 1 . . . . . . . . 4135 2 42 . 2 2 6 6 G H1' H 1 5.59 0.02 . 1 . . . . . . . . 4135 2 43 . 2 2 6 6 G H2' H 1 4.49 0.02 . 1 . . . . . . . . 4135 2 44 . 2 2 6 6 G H3' H 1 4.29 0.02 . 1 . . . . . . . . 4135 2 45 . 2 2 6 6 G H4' H 1 4.39 0.02 . 1 . . . . . . . . 4135 2 46 . 2 2 6 6 G H5' H 1 4.02 0.02 . 2 . . . . . . . . 4135 2 47 . 2 2 6 6 G H5'' H 1 4.24 0.02 . 2 . . . . . . . . 4135 2 48 . 2 2 6 6 G P P 31 -3.50 0.08 . 5 . . . . . . . . 4135 2 49 . 2 2 7 7 U H5 H 1 4.98 0.02 . 1 . . . . . . . . 4135 2 50 . 2 2 7 7 U H6 H 1 7.79 0.02 . 1 . . . . . . . . 4135 2 51 . 2 2 7 7 U H1' H 1 5.48 0.02 . 1 . . . . . . . . 4135 2 52 . 2 2 7 7 U H2' H 1 4.42 0.02 . 1 . . . . . . . . 4135 2 53 . 2 2 7 7 U H3' H 1 4.44 0.02 . 1 . . . . . . . . 4135 2 54 . 2 2 7 7 U H4' H 1 4.36 0.02 . 1 . . . . . . . . 4135 2 55 . 2 2 7 7 U H5' H 1 4.02 0.02 . 2 . . . . . . . . 4135 2 56 . 2 2 7 7 U P P 31 -4.81 0.08 . 5 . . . . . . . . 4135 2 57 . 2 2 8 8 C H5 H 1 5.57 0.02 . 1 . . . . . . . . 4135 2 58 . 2 2 8 8 C H6 H 1 7.73 0.02 . 1 . . . . . . . . 4135 2 59 . 2 2 8 8 C H1' H 1 5.54 0.02 . 1 . . . . . . . . 4135 2 60 . 2 2 8 8 C H2' H 1 4.26 0.02 . 1 . . . . . . . . 4135 2 61 . 2 2 8 8 C H3' H 1 4.42 0.02 . 1 . . . . . . . . 4135 2 62 . 2 2 8 8 C H4' H 1 4.34 0.02 . 1 . . . . . . . . 4135 2 63 . 2 2 8 8 C H5' H 1 4.02 0.02 . 2 . . . . . . . . 4135 2 64 . 2 2 8 8 C P P 31 -4.09 0.08 . 1 . . . . . . . . 4135 2 65 . 2 2 9 9 G H8 H 1 7.57 0.02 . 1 . . . . . . . . 4135 2 66 . 2 2 9 9 G H1' H 1 5.73 0.02 . 1 . . . . . . . . 4135 2 67 . 2 2 9 9 G H2' H 1 4.03 0.02 . 1 . . . . . . . . 4135 2 68 . 2 2 9 9 G H3' H 1 4.22 0.02 . 1 . . . . . . . . 4135 2 69 . 2 2 9 9 G H4' H 1 4.15 0.02 . 1 . . . . . . . . 4135 2 70 . 2 2 9 9 G H5' H 1 3.98 0.02 . 2 . . . . . . . . 4135 2 71 . 2 2 9 9 G H5'' H 1 4.38 0.02 . 2 . . . . . . . . 4135 2 72 . 2 2 9 9 G P P 31 -3.97 0.08 . 1 . . . . . . . . 4135 2 stop_ save_ ################################### # 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_three _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_three _Assigned_chem_shift_list.Entry_ID 4135 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_two _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 'Assignment of exchangeable and other proton resonances at 0 degrees C' _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 $sample_one . 4135 3 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 C H41 H 1 8.23 0.02 . 1 . . . . . . . . 4135 3 2 . 1 1 1 1 C H42 H 1 6.99 0.02 . 1 . . . . . . . . 4135 3 3 . 1 1 2 2 G H1 H 1 12.43 0.02 . 1 . . . . . . . . 4135 3 4 . 1 1 3 3 A H61 H 1 8.33 0.02 . 1 . . . . . . . . 4135 3 5 . 1 1 3 3 A H62 H 1 6.66 0.02 . 1 . . . . . . . . 4135 3 6 . 1 1 4 4 C H41 H 1 8.34 0.02 . 1 . . . . . . . . 4135 3 7 . 1 1 4 4 C H42 H 1 7.04 0.02 . 1 . . . . . . . . 4135 3 8 . 1 1 4 4 C HO2' H 1 6.28 0.02 . 1 . . . . . . . . 4135 3 9 . 1 1 6 6 C H41 H 1 8.35 0.02 . 1 . . . . . . . . 4135 3 10 . 1 1 6 6 C H42 H 1 7.18 0.02 . 1 . . . . . . . . 4135 3 11 . 1 1 7 7 A H61 H 1 7.90 0.02 . 1 . . . . . . . . 4135 3 12 . 1 1 7 7 A H62 H 1 6.26 0.02 . 1 . . . . . . . . 4135 3 13 . 1 1 8 8 G H1 H 1 13.15 0.02 . 1 . . . . . . . . 4135 3 14 . 1 1 8 8 G H21 H 1 8.41 0.02 . 1 . . . . . . . . 4135 3 15 . 1 1 8 8 G H22 H 1 6.03 0.02 . 1 . . . . . . . . 4135 3 16 . 1 1 9 9 G H1 H 1 13.31 0.02 . 1 . . . . . . . . 4135 3 stop_ save_ ################################### # 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_four _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_four _Assigned_chem_shift_list.Entry_ID 4135 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_two _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 'Assignment of exchangeable and other proton resonances at 0 degrees C' _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 . . 2 $sample_two . 4135 4 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 . 2 2 1 1 C H41 H 1 8.43 0.02 . 1 . . . . . . . . 4135 4 2 . 2 2 1 1 C H42 H 1 7.18 0.02 . 1 . . . . . . . . 4135 4 3 . 2 2 2 2 C H41 H 1 8.51 0.02 . 1 . . . . . . . . 4135 4 4 . 2 2 2 2 C H42 H 1 7.04 0.02 . 1 . . . . . . . . 4135 4 5 . 2 2 3 3 U H3 H 1 13.51 0.02 . 1 . . . . . . . . 4135 4 6 . 2 2 4 4 G H1 H 1 12.35 0.02 . 1 . . . . . . . . 4135 4 7 . 2 2 4 4 G HO2' H 1 6.45 0.02 . 1 . . . . . . . . 4135 4 8 . 2 2 5 5 C H41 H 1 6.51 0.02 . 2 . . . . . . . . 4135 4 9 . 2 2 5 5 C H42 H 1 6.11 0.02 . 2 . . . . . . . . 4135 4 10 . 2 2 5 5 C N4 N 15 96.00 1.2 . 1 . . . . . . . . 4135 4 11 . 2 2 6 6 G H1 H 1 13.21 0.02 . 1 . . . . . . . . 4135 4 12 . 2 2 6 6 G H21 H 1 8.31 0.02 . 1 . . . . . . . . 4135 4 13 . 2 2 6 6 G H22 H 1 6.23 0.02 . 1 . . . . . . . . 4135 4 14 . 2 2 7 7 U H3 H 1 14.56 0.02 . 1 . . . . . . . . 4135 4 15 . 2 2 8 8 C H41 H 1 8.34 0.02 . 1 . . . . . . . . 4135 4 16 . 2 2 8 8 C H42 H 1 6.93 0.02 . 1 . . . . . . . . 4135 4 17 . 2 2 8 8 C HO2' H 1 6.78 0.02 . 1 . . . . . . . . 4135 4 18 . 2 2 9 9 G H1 H 1 12.81 0.02 . 1 . . . . . . . . 4135 4 stop_ save_