################################### # 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 53448 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '7SK SL1-dII 15 degree Celsius' _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 NOESY' . . . 53448 1 2 '2D 1H-1H TOCSY' . . . 53448 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 3 $software_3 . . 53448 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 2 2 G H1 H 1 13.431 0.00 . . . . . . . 28 G H1 . 53448 1 2 . 1 . 1 3 3 C H5 H 1 5.226 0.00 . . . . . . . 29 C H5 . 53448 1 3 . 1 . 1 3 3 C H6 H 1 7.572 0.00 . . . . . . . 29 C H6 . 53448 1 4 . 1 . 1 3 3 C H41 H 1 8.540 0.07 . . . . . . . 29 C H41 . 53448 1 5 . 1 . 1 3 3 C H42 H 1 6.992 0.00 . . . . . . . 29 C H42 . 53448 1 6 . 1 . 1 4 4 U H3 H 1 11.741 0.00 . . . . . . . 30 U H3 . 53448 1 7 . 1 . 1 4 4 U H5 H 1 5.710 0.00 . . . . . . . 30 U H5 . 53448 1 8 . 1 . 1 4 4 U H6 H 1 7.770 0.00 . . . . . . . 30 U H6 . 53448 1 9 . 1 . 1 5 5 G H1 H 1 12.993 0.00 . . . . . . . 31 G H1 . 53448 1 10 . 1 . 1 6 6 U H3 H 1 12.123 0.00 . . . . . . . 32 U H3 . 53448 1 11 . 1 . 1 6 6 U H5 H 1 5.692 0.01 . . . . . . . 32 U H5 . 53448 1 12 . 1 . 1 6 6 U H6 H 1 7.739 0.00 . . . . . . . 32 U H6 . 53448 1 13 . 1 . 1 7 7 C H5 H 1 5.621 0.00 . . . . . . . 33 C H5 . 53448 1 14 . 1 . 1 7 7 C H6 H 1 7.896 0.00 . . . . . . . 33 C H6 . 53448 1 15 . 1 . 1 7 7 C H41 H 1 8.171 0.00 . . . . . . . 33 C H41 . 53448 1 16 . 1 . 1 7 7 C H42 H 1 6.898 0.00 . . . . . . . 33 C H42 . 53448 1 17 . 1 . 1 9 9 C H5 H 1 5.399 0.00 . . . . . . . 35 C H5 . 53448 1 18 . 1 . 1 9 9 C H6 H 1 7.579 0.00 . . . . . . . 35 C H6 . 53448 1 19 . 1 . 1 9 9 C H41 H 1 8.532 0.00 . . . . . . . 35 C H41 . 53448 1 20 . 1 . 1 9 9 C H42 H 1 7.113 0.00 . . . . . . . 35 C H42 . 53448 1 21 . 1 . 1 10 10 C H5 H 1 5.443 0.01 . . . . . . . 36 C H5 . 53448 1 22 . 1 . 1 10 10 C H6 H 1 7.748 0.00 . . . . . . . 36 C H6 . 53448 1 23 . 1 . 1 10 10 C H41 H 1 8.523 0.00 . . . . . . . 36 C H41 . 53448 1 24 . 1 . 1 10 10 C H42 H 1 6.865 0.00 . . . . . . . 36 C H42 . 53448 1 25 . 1 . 1 11 11 U H5 H 1 5.830 0.00 . . . . . . . 37 U H5 . 53448 1 26 . 1 . 1 11 11 U H6 H 1 7.742 0.00 . . . . . . . 37 U H6 . 53448 1 27 . 1 . 1 12 12 U H5 H 1 5.857 0.00 . . . . . . . 38 U H5 . 53448 1 28 . 1 . 1 12 12 U H6 H 1 8.020 0.00 . . . . . . . 38 U H6 . 53448 1 29 . 1 . 1 13 13 C H5 H 1 6.117 0.00 . . . . . . . 39 C H5 . 53448 1 30 . 1 . 1 13 13 C H6 H 1 7.686 0.00 . . . . . . . 39 C H6 . 53448 1 31 . 1 . 1 14 14 G H1 H 1 9.854 0.00 . . . . . . . 40 G H1 . 53448 1 32 . 1 . 1 14 14 G H1' H 1 5.957 0.00 . . . . . . . 40 G H1' . 53448 1 33 . 1 . 1 14 14 G H8 H 1 7.858 0.00 . . . . . . . 40 G H8 . 53448 1 34 . 1 . 1 15 15 G H1 H 1 12.936 0.00 . . . . . . . 73 G H1 . 53448 1 35 . 1 . 1 16 16 G H1 H 1 13.054 0.00 . . . . . . . 74 G H1 . 53448 1 36 . 1 . 1 17 17 C H5 H 1 5.548 0.00 . . . . . . . 75 C H5 . 53448 1 37 . 1 . 1 17 17 C H6 H 1 7.690 0.00 . . . . . . . 75 C H6 . 53448 1 38 . 1 . 1 17 17 C H41 H 1 8.365 0.00 . . . . . . . 75 C H41 . 53448 1 39 . 1 . 1 17 17 C H42 H 1 7.060 0.00 . . . . . . . 75 C H42 . 53448 1 40 . 1 . 1 18 18 U H5 H 1 5.442 0.00 . . . . . . . 76 U H5 . 53448 1 41 . 1 . 1 18 18 U H6 H 1 7.645 0.00 . . . . . . . 76 U H6 . 53448 1 42 . 1 . 1 20 20 G H1 H 1 12.406 0.00 . . . . . . . 78 G H1 . 53448 1 43 . 1 . 1 21 21 G H1 H 1 11.415 0.00 . . . . . . . 79 G H1 . 53448 1 44 . 1 . 1 21 21 G H22 H 1 6.383 0.00 . . . . . . . 79 G H22 . 53448 1 45 . 1 . 1 22 22 C H5 H 1 5.364 0.00 . . . . . . . 80 C H5 . 53448 1 46 . 1 . 1 22 22 C H6 H 1 7.607 0.00 . . . . . . . 80 C H6 . 53448 1 47 . 1 . 1 22 22 C H41 H 1 8.358 0.00 . . . . . . . 80 C H41 . 53448 1 48 . 1 . 1 22 22 C H42 H 1 6.956 0.00 . . . . . . . 80 C H42 . 53448 1 49 . 1 . 1 23 23 G H1 H 1 10.401 0.00 . . . . . . . 81 G H1 . 53448 1 50 . 1 . 1 24 24 G H1 H 1 13.431 0.00 . . . . . . . 82 G H1 . 53448 1 51 . 1 . 1 25 25 C H5 H 1 5.223 0.00 . . . . . . . 83 C H5 . 53448 1 52 . 1 . 1 25 25 C H6 H 1 7.635 0.00 . . . . . . . 83 C H6 . 53448 1 53 . 1 . 1 25 25 C H41 H 1 8.590 0.07 . . . . . . . 83 C H41 . 53448 1 54 . 1 . 1 25 25 C H42 H 1 6.929 0.00 . . . . . . . 83 C H42 . 53448 1 stop_ save_