################################### # 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 53452 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '7SK SL1-mp 10 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' . . . 53452 1 2 '2D 1H-1H TOCSY' . . . 53452 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 . . 53452 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 G H1 H 1 12.708 0.00 . . . . . . . 1 G H1 . 53452 1 2 . 1 . 1 2 2 G H1 H 1 12.346 0.00 . . . . . . . 2 G H1 . 53452 1 3 . 1 . 1 3 3 A H2 H 1 7.784 0.00 . . . . . . . 3 A H2 . 53452 1 4 . 1 . 1 4 4 U H5 H 1 6.042 0.00 . . . . . . . 4 U H5 . 53452 1 5 . 1 . 1 4 4 U H6 H 1 8.134 0.00 . . . . . . . 4 U H6 . 53452 1 6 . 1 . 1 5 5 G H1 H 1 12.967 0.00 . . . . . . . 5 G H1 . 53452 1 7 . 1 . 1 6 6 U H3 H 1 13.566 0.00 . . . . . . . 6 U H3 . 53452 1 8 . 1 . 1 6 6 U H5 H 1 4.998 0.00 . . . . . . . 6 U H5 . 53452 1 9 . 1 . 1 6 6 U H6 H 1 7.851 0.00 . . . . . . . 6 U H6 . 53452 1 10 . 1 . 1 7 7 G H1 H 1 11.605 0.00 . . . . . . . 7 G H1 . 53452 1 11 . 1 . 1 8 8 A H2 H 1 7.273 0.00 . . . . . . . 8 A H2 . 53452 1 12 . 1 . 1 9 9 G H1 H 1 12.738 0.00 . . . . . . . 9 G H1 . 53452 1 13 . 1 . 1 13 13 G H1 H 1 12.302 0.00 . . . . . . . 13 G H1 . 53452 1 14 . 1 . 1 15 15 U H5 H 1 5.565 0.00 . . . . . . . 15 U H5 . 53452 1 15 . 1 . 1 15 15 U H6 H 1 7.753 0.00 . . . . . . . 15 U H6 . 53452 1 16 . 1 . 1 16 16 C H5 H 1 5.554 0.00 . . . . . . . 16 C H5 . 53452 1 17 . 1 . 1 16 16 C H6 H 1 7.686 0.00 . . . . . . . 16 C H6 . 53452 1 18 . 1 . 1 17 17 U H5 H 1 5.648 0.00 . . . . . . . 17 U H5 . 53452 1 19 . 1 . 1 17 17 U H6 H 1 7.884 0.00 . . . . . . . 17 U H6 . 53452 1 20 . 1 . 1 18 18 G H1 H 1 12.964 0.00 . . . . . . . 18 G H1 . 53452 1 21 . 1 . 1 19 19 G H1 H 1 12.763 0.00 . . . . . . . 19 G H1 . 53452 1 22 . 1 . 1 24 24 G H1 H 1 12.450 0.00 . . . . . . . 24 G H1 . 53452 1 23 . 1 . 1 25 25 A H2 H 1 7.703 0.00 . . . . . . . 25 A H2 . 53452 1 24 . 1 . 1 27 27 A H2 H 1 7.401 0.00 . . . . . . . 27 A H2 . 53452 1 25 . 1 . 1 28 28 U H3 H 1 11.945 0.00 . . . . . . . 28 U H3 . 53452 1 26 . 1 . 1 29 29 C H5 H 1 5.193 0.00 . . . . . . . 29 C H5 . 53452 1 27 . 1 . 1 29 29 C H6 H 1 7.475 0.00 . . . . . . . 29 C H6 . 53452 1 28 . 1 . 1 30 30 U H5 H 1 5.718 0.00 . . . . . . . 30 U H5 . 53452 1 29 . 1 . 1 30 30 U H6 H 1 7.737 0.00 . . . . . . . 30 U H6 . 53452 1 30 . 1 . 1 31 31 U H5 H 1 5.830 0.00 . . . . . . . 31 U H5 . 53452 1 31 . 1 . 1 31 31 U H6 H 1 7.985 0.00 . . . . . . . 31 U H6 . 53452 1 32 . 1 . 1 32 32 C H5 H 1 6.092 0.00 . . . . . . . 32 C H5 . 53452 1 33 . 1 . 1 32 32 C H6 H 1 7.662 0.00 . . . . . . . 32 C H6 . 53452 1 34 . 1 . 1 33 33 G H1 H 1 9.829 0.00 . . . . . . . 33 G H1 . 53452 1 35 . 1 . 1 34 34 G H1 H 1 12.966 0.00 . . . . . . . 82 G H1 . 53452 1 36 . 1 . 1 35 35 G H1 H 1 11.484 0.00 . . . . . . . 83 G H1 . 53452 1 37 . 1 . 1 36 36 U H3 H 1 13.672 0.00 . . . . . . . 84 U H3 . 53452 1 38 . 1 . 1 37 37 G H1 H 1 12.579 0.00 . . . . . . . 85 G H1 . 53452 1 39 . 1 . 1 38 38 U H3 H 1 14.302 0.00 . . . . . . . 86 U H3 . 53452 1 40 . 1 . 1 44 44 U H5 H 1 5.420 0.00 . . . . . . . 92 U H5 . 53452 1 41 . 1 . 1 44 44 U H6 H 1 7.727 0.00 . . . . . . . 92 U H6 . 53452 1 42 . 1 . 1 45 45 C H5 H 1 5.534 0.00 . . . . . . . 93 C H5 . 53452 1 43 . 1 . 1 45 45 C H6 H 1 7.909 0.00 . . . . . . . 93 C H6 . 53452 1 44 . 1 . 1 46 46 C H5 H 1 5.468 0.00 . . . . . . . 94 C H5 . 53452 1 45 . 1 . 1 46 46 C H6 H 1 7.821 0.00 . . . . . . . 94 C H6 . 53452 1 46 . 1 . 1 47 47 U H5 H 1 5.331 0.00 . . . . . . . 95 U H5 . 53452 1 47 . 1 . 1 47 47 U H6 H 1 7.431 0.00 . . . . . . . 95 U H6 . 53452 1 48 . 1 . 1 48 48 C H5 H 1 5.765 0.00 . . . . . . . 96 C H5 . 53452 1 49 . 1 . 1 48 48 C H6 H 1 7.814 0.00 . . . . . . . 96 C H6 . 53452 1 50 . 1 . 1 49 49 C H5 H 1 5.779 0.00 . . . . . . . 97 C H5 . 53452 1 51 . 1 . 1 49 49 C H6 H 1 8.020 0.00 . . . . . . . 97 C H6 . 53452 1 52 . 1 . 1 50 50 C H5 H 1 5.652 0.00 . . . . . . . 98 C H5 . 53452 1 53 . 1 . 1 50 50 C H6 H 1 7.746 0.00 . . . . . . . 98 C H6 . 53452 1 54 . 1 . 1 51 51 U H3 H 1 13.984 0.00 . . . . . . . 99 U H3 . 53452 1 55 . 1 . 1 51 51 U H5 H 1 5.392 0.00 . . . . . . . 99 U H5 . 53452 1 56 . 1 . 1 51 51 U H6 H 1 7.913 0.00 . . . . . . . 99 U H6 . 53452 1 57 . 1 . 1 52 52 C H5 H 1 5.653 0.00 . . . . . . . 100 C H5 . 53452 1 58 . 1 . 1 52 52 C H6 H 1 7.881 0.00 . . . . . . . 100 C H6 . 53452 1 59 . 1 . 1 53 53 A H2 H 1 7.215 0.00 . . . . . . . 101 A H2 . 53452 1 60 . 1 . 1 54 54 C H5 H 1 5.226 0.00 . . . . . . . 102 C H5 . 53452 1 61 . 1 . 1 54 54 C H6 H 1 7.542 0.00 . . . . . . . 102 C H6 . 53452 1 62 . 1 . 1 55 55 C H5 H 1 5.626 0.00 . . . . . . . 103 C H5 . 53452 1 63 . 1 . 1 55 55 C H6 H 1 7.280 0.00 . . . . . . . 103 C H6 . 53452 1 64 . 1 . 1 55 55 C H41 H 1 7.916 0.00 . . . . . . . 103 C H41 . 53452 1 65 . 1 . 1 55 55 C H42 H 1 9.309 0.00 . . . . . . . 103 C H42 . 53452 1 66 . 1 . 1 57 57 C H5 H 1 5.325 0.00 . . . . . . . 105 C H5 . 53452 1 67 . 1 . 1 57 57 C H6 H 1 7.395 0.00 . . . . . . . 105 C H6 . 53452 1 68 . 1 . 1 58 58 U H3 H 1 14.228 0.00 . . . . . . . 106 U H3 . 53452 1 69 . 1 . 1 58 58 U H5 H 1 5.754 0.00 . . . . . . . 106 U H5 . 53452 1 70 . 1 . 1 58 58 U H6 H 1 7.958 0.00 . . . . . . . 106 U H6 . 53452 1 71 . 1 . 1 59 59 C H5 H 1 5.888 0.00 . . . . . . . 107 C H5 . 53452 1 72 . 1 . 1 59 59 C H6 H 1 7.937 0.00 . . . . . . . 107 C H6 . 53452 1 73 . 1 . 1 60 60 C H5 H 1 5.410 0.00 . . . . . . . 108 C H5 . 53452 1 74 . 1 . 1 60 60 C H6 H 1 7.699 0.00 . . . . . . . 108 C H6 . 53452 1 stop_ save_