################################### # 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 30054 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 NOESY' . . . 30054 1 5 '2D 1H-31P HETCOR' . . . 30054 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 . . 30054 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 DC H1' H 1 5.766 . . . . . . A 1 DC H1' . 30054 1 2 . 1 1 1 1 DC H2'' H 1 1.826 . . . . . . A 1 DC H2'' . 30054 1 3 . 1 1 1 1 DC H3' H 1 4.707 . . . . . . A 1 DC H3' . 30054 1 4 . 1 1 1 1 DC H4' H 1 3.651 . . . . . . A 1 DC H4' . 30054 1 5 . 1 1 1 1 DC H5 H 1 5.919 . . . . . . A 1 DC H5 . 30054 1 6 . 1 1 1 1 DC H6 H 1 7.523 . . . . . . A 1 DC H6 . 30054 1 7 . 1 1 2 2 DG H1' H 1 5.236 . . . . . . A 2 DG H1' . 30054 1 8 . 1 1 2 2 DG H2'' H 1 2.648 . . . . . . A 2 DG H2'' . 30054 1 9 . 1 1 2 2 DG H3' H 1 4.962 . . . . . . A 2 DG H3' . 30054 1 10 . 1 1 2 2 DG H4' H 1 4.273 . . . . . . A 2 DG H4' . 30054 1 11 . 1 1 2 2 DG H5'' H 1 3.935 . . . . . . A 2 DG H5'' . 30054 1 12 . 1 1 2 2 DG H8 H 1 7.921 . . . . . . A 2 DG H8 . 30054 1 13 . 1 1 2 2 DG P P 31 3.808 . . . . . . A 2 DG P . 30054 1 14 . 1 1 3 3 GS H1' H 1 5.726 . . . . . . A 3 GS H1' . 30054 1 15 . 1 1 3 3 GS H2' H 1 2.332 . . . . . . A 3 GS H2' . 30054 1 16 . 1 1 3 3 GS H3' H 1 5.022 . . . . . . A 3 GS H3' . 30054 1 17 . 1 1 3 3 GS P P 31 5.172 . . . . . . A 3 GS P . 30054 1 18 . 1 1 4 4 DC H1' H 1 5.808 . . . . . . A 4 DC H1' . 30054 1 19 . 1 1 4 4 DC H2'' H 1 1.969 . . . . . . A 4 DC H2'' . 30054 1 20 . 1 1 4 4 DC H3' H 1 4.799 . . . . . . A 4 DC H3' . 30054 1 21 . 1 1 4 4 DC H4' H 1 4.189 . . . . . . A 4 DC H4' . 30054 1 22 . 1 1 4 4 DC H5 H 1 6.764 . . . . . . A 4 DC H5 . 30054 1 23 . 1 1 4 4 DC H6 H 1 7.548 . . . . . . A 4 DC H6 . 30054 1 24 . 1 1 4 4 DC H41 H 1 8.554 . . . . . . A 4 DC H41 . 30054 1 25 . 1 1 4 4 DC P P 31 3.467 . . . . . . A 4 DC P . 30054 1 26 . 1 1 5 5 DC H1' H 1 5.69 . . . . . . A 5 DC H1' . 30054 1 27 . 1 1 5 5 DC H2'' H 1 2.043 . . . . . . A 5 DC H2'' . 30054 1 28 . 1 1 5 5 DC H3' H 1 4.812 . . . . . . A 5 DC H3' . 30054 1 29 . 1 1 5 5 DC H4' H 1 4.045 . . . . . . A 5 DC H4' . 30054 1 30 . 1 1 5 5 DC H5 H 1 5.498 . . . . . . A 5 DC H5 . 30054 1 31 . 1 1 5 5 DC H6 H 1 7.351 . . . . . . A 5 DC H6 . 30054 1 32 . 1 1 5 5 DC P P 31 4.136 . . . . . . A 5 DC P . 30054 1 33 . 1 1 6 6 DG H1' H 1 6.586 . . . . . . A 6 DG H1' . 30054 1 34 . 1 1 6 6 DG H2'' H 1 2.467 . . . . . . A 6 DG H2'' . 30054 1 35 . 1 1 6 6 DG H3' H 1 4.867 . . . . . . A 6 DG H3' . 30054 1 36 . 1 1 6 6 DG H4' H 1 4.204 . . . . . . A 6 DG H4' . 30054 1 37 . 1 1 6 6 DG H5'' H 1 3.99 . . . . . . A 6 DG H5'' . 30054 1 38 . 1 1 6 6 DG H8 H 1 8.066 . . . . . . A 6 DG H8 . 30054 1 39 . 1 1 6 6 DG P P 31 4.014 . . . . . . A 6 DG P . 30054 1 40 . 1 1 7 7 DC H1' H 1 5.737 . . . . . . A 7 DC H1' . 30054 1 41 . 1 1 7 7 DC H2'' H 1 1.989 . . . . . . A 7 DC H2'' . 30054 1 42 . 1 1 7 7 DC H3' H 1 4.806 . . . . . . A 7 DC H3' . 30054 1 43 . 1 1 7 7 DC H4' H 1 4.148 . . . . . . A 7 DC H4' . 30054 1 44 . 1 1 7 7 DC H5 H 1 5.769 . . . . . . A 7 DC H5 . 30054 1 45 . 1 1 7 7 DC H6 H 1 7.454 . . . . . . A 7 DC H6 . 30054 1 46 . 1 1 7 7 DC P P 31 3.49 . . . . . . A 7 DC P . 30054 1 47 . 1 1 8 8 DC H1' H 1 5.465 . . . . . . A 8 DC H1' . 30054 1 48 . 1 1 8 8 DC H2'' H 1 1.942 . . . . . . A 8 DC H2'' . 30054 1 49 . 1 1 8 8 DC H3' H 1 4.758 . . . . . . A 8 DC H3' . 30054 1 50 . 1 1 8 8 DC H4' H 1 4.019 . . . . . . A 8 DC H4' . 30054 1 51 . 1 1 8 8 DC H5 H 1 5.689 . . . . . . A 8 DC H5 . 30054 1 52 . 1 1 8 8 DC H5'' H 1 4.002 . . . . . . A 8 DC H5'' . 30054 1 53 . 1 1 8 8 DC H6 H 1 7.429 . . . . . . A 8 DC H6 . 30054 1 54 . 1 1 8 8 DC P P 31 4.013 . . . . . . A 8 DC P . 30054 1 55 . 1 1 9 9 DG H1' H 1 5.663 . . . . . . A 9 DG H1' . 30054 1 56 . 1 1 9 9 DG H2'' H 1 2.497 . . . . . . A 9 DG H2'' . 30054 1 57 . 1 1 9 9 DG H3' H 1 4.88 . . . . . . A 9 DG H3' . 30054 1 58 . 1 1 9 9 DG H4' H 1 4.244 . . . . . . A 9 DG H4' . 30054 1 59 . 1 1 9 9 DG H5'' H 1 3.902 . . . . . . A 9 DG H5'' . 30054 1 60 . 1 1 9 9 DG H8 H 1 7.891 . . . . . . A 9 DG H8 . 30054 1 61 . 1 1 9 9 DG P P 31 3.875 . . . . . . A 9 DG P . 30054 1 62 . 1 1 10 10 DA H1' H 1 6.324 . . . . . . A 10 DA H1' . 30054 1 63 . 1 1 10 10 DA H2'' H 1 2.433 . . . . . . A 10 DA H2'' . 30054 1 64 . 1 1 10 10 DA H3' H 1 4.738 . . . . . . A 10 DA H3' . 30054 1 65 . 1 1 10 10 DA H4' H 1 4.146 . . . . . . A 10 DA H4' . 30054 1 66 . 1 1 10 10 DA H8 H 1 8.158 . . . . . . A 10 DA H8 . 30054 1 67 . 1 1 10 10 DA P P 31 3.771 . . . . . . A 10 DA P . 30054 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 30054 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 NOESY' . . . 30054 2 5 '2D 1H-31P HETCOR' . . . 30054 2 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 . . 30054 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 DT H1' H 1 6.07 . . . . . . B 11 DT H1' . 30054 2 2 . 2 2 1 1 DT H2'' H 1 2.094 . . . . . . B 11 DT H2'' . 30054 2 3 . 2 2 1 1 DT H3' H 1 4.725 . . . . . . B 11 DT H3' . 30054 2 4 . 2 2 1 1 DT H5'' H 1 3.671 . . . . . . B 11 DT H5'' . 30054 2 5 . 2 2 1 1 DT H6 H 1 7.493 . . . . . . B 11 DT H6 . 30054 2 6 . 2 2 2 2 DC H1' H 1 5.562 . . . . . . B 12 DC H1' . 30054 2 7 . 2 2 2 2 DC H2'' H 1 2.125 . . . . . . B 12 DC H2'' . 30054 2 8 . 2 2 2 2 DC H3' H 1 4.803 . . . . . . B 12 DC H3' . 30054 2 9 . 2 2 2 2 DC H4' H 1 4.003 . . . . . . B 12 DC H4' . 30054 2 10 . 2 2 2 2 DC H5 H 1 5.817 . . . . . . B 12 DC H5 . 30054 2 11 . 2 2 2 2 DC H5'' H 1 3.676 . . . . . . B 12 DC H5'' . 30054 2 12 . 2 2 2 2 DC H6 H 1 7.546 . . . . . . B 12 DC H6 . 30054 2 13 . 2 2 2 2 DC P P 31 3.614 . . . . . . B 12 DC P . 30054 2 14 . 2 2 3 3 DG H1' H 1 5.603 . . . . . . B 13 DG H1' . 30054 2 15 . 2 2 3 3 DG H2'' H 1 2.61 . . . . . . B 13 DG H2'' . 30054 2 16 . 2 2 3 3 DG H3' H 1 4.976 . . . . . . B 13 DG H3' . 30054 2 17 . 2 2 3 3 DG H4' H 1 4.37 . . . . . . B 13 DG H4' . 30054 2 18 . 2 2 3 3 DG H8 H 1 7.88 . . . . . . B 13 DG H8 . 30054 2 19 . 2 2 3 3 DG P P 31 4.014 . . . . . . B 13 DG P . 30054 2 20 . 2 2 4 4 DG H1' H 1 5.907 . . . . . . B 14 DG H1' . 30054 2 21 . 2 2 4 4 DG H2'' H 1 2.555 . . . . . . B 14 DG H2'' . 30054 2 22 . 2 2 4 4 DG H3' H 1 4.913 . . . . . . B 14 DG H3' . 30054 2 23 . 2 2 4 4 DG H4' H 1 4.381 . . . . . . B 14 DG H4' . 30054 2 24 . 2 2 4 4 DG H8 H 1 7.773 . . . . . . B 14 DG H8 . 30054 2 25 . 2 2 4 4 DG P P 31 3.817 . . . . . . B 14 DG P . 30054 2 26 . 2 2 5 5 DC H1' H 1 5.747 . . . . . . B 15 DC H1' . 30054 2 27 . 2 2 5 5 DC H2'' H 1 1.771 . . . . . . B 15 DC H2'' . 30054 2 28 . 2 2 5 5 DC H3' H 1 4.808 . . . . . . B 15 DC H3' . 30054 2 29 . 2 2 5 5 DC H4' H 1 4.076 . . . . . . B 15 DC H4' . 30054 2 30 . 2 2 5 5 DC H5 H 1 5.381 . . . . . . B 15 DC H5 . 30054 2 31 . 2 2 5 5 DC H6 H 1 7.16 . . . . . . B 15 DC H6 . 30054 2 32 . 2 2 5 5 DC P P 31 3.537 . . . . . . B 15 DC P . 30054 2 33 . 2 2 6 6 DG H1' H 1 5.322 . . . . . . B 16 DG H1' . 30054 2 34 . 2 2 6 6 DG H2'' H 1 2.616 . . . . . . B 16 DG H2'' . 30054 2 35 . 2 2 6 6 DG H3' H 1 5.059 . . . . . . B 16 DG H3' . 30054 2 36 . 2 2 6 6 DG H4' H 1 4.267 . . . . . . B 16 DG H4' . 30054 2 37 . 2 2 6 6 DG H8 H 1 7.836 . . . . . . B 16 DG H8 . 30054 2 38 . 2 2 6 6 DG P P 31 3.607 . . . . . . B 16 DG P . 30054 2 39 . 2 2 7 7 GS H1' H 1 6.12 . . . . . . B 17 GS H1' . 30054 2 40 . 2 2 7 7 GS H2' H 1 2.485 . . . . . . B 17 GS H2' . 30054 2 41 . 2 2 7 7 GS H3' H 1 4.961 . . . . . . B 17 GS H3' . 30054 2 42 . 2 2 7 7 GS H8 H 1 7.943 . . . . . . B 17 GS H8 . 30054 2 43 . 2 2 7 7 GS P P 31 5.239 . . . . . . B 17 GS P . 30054 2 44 . 2 2 8 8 DC H1' H 1 5.972 . . . . . . B 18 DC H1' . 30054 2 45 . 2 2 8 8 DC H2'' H 1 1.993 . . . . . . B 18 DC H2'' . 30054 2 46 . 2 2 8 8 DC H3' H 1 4.807 . . . . . . B 18 DC H3' . 30054 2 47 . 2 2 8 8 DC H4' H 1 4.076 . . . . . . B 18 DC H4' . 30054 2 48 . 2 2 8 8 DC H5 H 1 5.427 . . . . . . B 18 DC H5 . 30054 2 49 . 2 2 8 8 DC H6 H 1 7.331 . . . . . . B 18 DC H6 . 30054 2 50 . 2 2 8 8 DC P P 31 4.007 . . . . . . B 18 DC P . 30054 2 51 . 2 2 9 9 DC H1' H 1 5.498 . . . . . . B 19 DC H1' . 30054 2 52 . 2 2 9 9 DC H2'' H 1 1.883 . . . . . . B 19 DC H2'' . 30054 2 53 . 2 2 9 9 DC H3' H 1 4.796 . . . . . . B 19 DC H3' . 30054 2 54 . 2 2 9 9 DC H4' H 1 4.269 . . . . . . B 19 DC H4' . 30054 2 55 . 2 2 9 9 DC H5 H 1 5.649 . . . . . . B 19 DC H5 . 30054 2 56 . 2 2 9 9 DC H6 H 1 7.37 . . . . . . B 19 DC H6 . 30054 2 57 . 2 2 9 9 DC P P 31 3.601 . . . . . . B 19 DC P . 30054 2 58 . 2 2 10 10 DG H1' H 1 5.952 . . . . . . B 20 DG H1' . 30054 2 59 . 2 2 10 10 DG H2'' H 1 2.186 . . . . . . B 20 DG H2'' . 30054 2 60 . 2 2 10 10 DG H3' H 1 4.763 . . . . . . B 20 DG H3' . 30054 2 61 . 2 2 10 10 DG H4' H 1 4.173 . . . . . . B 20 DG H4' . 30054 2 62 . 2 2 10 10 DG H8 H 1 7.533 . . . . . . B 20 DG H8 . 30054 2 63 . 2 2 10 10 DG P P 31 4.132 . . . . . . B 20 DG P . 30054 2 stop_ save_