################################### # 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 53451 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '7SK SL1-p 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' . . . 53451 1 2 '2D 1H-1H TOCSY' . . . 53451 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 . . 53451 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 12.722 0.00 . . . . . . . 1 G H1 . 53451 1 2 . 1 . 1 2 2 G H1 H 1 12.347 0.00 . . . . . . . 2 G H1 . 53451 1 3 . 1 . 1 3 3 A H2 H 1 7.786 0.00 . . . . . . . 3 A H2 . 53451 1 4 . 1 . 1 4 4 U H5 H 1 6.045 0.00 . . . . . . . 4 U H5 . 53451 1 5 . 1 . 1 4 4 U H6 H 1 8.136 0.00 . . . . . . . 4 U H6 . 53451 1 6 . 1 . 1 5 5 G H1 H 1 12.973 0.00 . . . . . . . 5 G H1 . 53451 1 7 . 1 . 1 6 6 U H3 H 1 13.569 0.00 . . . . . . . 6 U H3 . 53451 1 8 . 1 . 1 6 6 U H5 H 1 5.009 0.00 . . . . . . . 6 U H5 . 53451 1 9 . 1 . 1 6 6 U H6 H 1 7.855 0.00 . . . . . . . 6 U H6 . 53451 1 10 . 1 . 1 7 7 G H1 H 1 11.610 0.00 . . . . . . . 7 G H1 . 53451 1 11 . 1 . 1 8 8 A H2 H 1 7.274 0.00 . . . . . . . 8 A H2 . 53451 1 12 . 1 . 1 9 9 G H1 H 1 12.748 0.00 . . . . . . . 9 G H1 . 53451 1 13 . 1 . 1 10 10 G H1 H 1 12.971 0.00 . . . . . . . 10 G H1 . 53451 1 14 . 1 . 1 11 11 G H1 H 1 12.491 0.00 . . . . . . . 11 G H1 . 53451 1 15 . 1 . 1 12 12 C H5 H 1 4.989 0.00 . . . . . . . 12 C H5 . 53451 1 16 . 1 . 1 12 12 C H6 H 1 7.469 0.00 . . . . . . . 12 C H6 . 53451 1 17 . 1 . 1 13 13 G H1 H 1 12.750 0.00 . . . . . . . 13 G H1 . 53451 1 18 . 1 . 1 15 15 U H5 H 1 5.521 0.00 . . . . . . . 15 U H5 . 53451 1 19 . 1 . 1 15 15 U H6 H 1 7.785 0.00 . . . . . . . 15 U H6 . 53451 1 20 . 1 . 1 16 16 C H5 H 1 5.528 0.00 . . . . . . . 16 C H5 . 53451 1 21 . 1 . 1 16 16 C H6 H 1 7.686 0.00 . . . . . . . 16 C H6 . 53451 1 22 . 1 . 1 17 17 U H5 H 1 5.660 0.00 . . . . . . . 17 U H5 . 53451 1 23 . 1 . 1 17 17 U H6 H 1 7.903 0.00 . . . . . . . 17 U H6 . 53451 1 24 . 1 . 1 18 18 G H1 H 1 12.775 0.00 . . . . . . . 18 G H1 . 53451 1 25 . 1 . 1 19 19 G H1 H 1 13.237 0.00 . . . . . . . 19 G H1 . 53451 1 26 . 1 . 1 20 20 C H5 H 1 5.212 0.00 . . . . . . . 20 C H5 . 53451 1 27 . 1 . 1 20 20 C H6 H 1 7.444 0.01 . . . . . . . 20 C H6 . 53451 1 28 . 1 . 1 20 20 C H41 H 1 6.991 0.00 . . . . . . . 20 C H41 . 53451 1 29 . 1 . 1 20 20 C H42 H 1 8.658 0.00 . . . . . . . 20 C H42 . 53451 1 30 . 1 . 1 21 21 U H5 H 1 5.743 0.00 . . . . . . . 21 U H5 . 53451 1 31 . 1 . 1 21 21 U H6 H 1 7.784 0.00 . . . . . . . 21 U H6 . 53451 1 32 . 1 . 1 22 22 U H5 H 1 5.851 0.00 . . . . . . . 22 U H5 . 53451 1 33 . 1 . 1 22 22 U H6 H 1 8.009 0.00 . . . . . . . 22 U H6 . 53451 1 34 . 1 . 1 23 23 C H5 H 1 6.133 0.00 . . . . . . . 23 C H5 . 53451 1 35 . 1 . 1 23 23 C H6 H 1 7.685 0.00 . . . . . . . 23 C H6 . 53451 1 36 . 1 . 1 24 24 G H1 H 1 9.874 0.00 . . . . . . . 24 G H1 . 53451 1 37 . 1 . 1 25 25 G H1 H 1 13.528 0.00 . . . . . . . 88 G H1 . 53451 1 38 . 1 . 1 26 26 C H5 H 1 5.171 0.07 . . . . . . . 89 C H5 . 53451 1 39 . 1 . 1 26 26 C H6 H 1 7.608 0.08 . . . . . . . 89 C H6 . 53451 1 40 . 1 . 1 26 26 C H41 H 1 6.925 0.00 . . . . . . . 89 C H41 . 53451 1 41 . 1 . 1 26 26 C H42 H 1 8.852 0.00 . . . . . . . 89 C H42 . 53451 1 42 . 1 . 1 27 27 C H5 H 1 5.530 0.01 . . . . . . . 90 C H5 . 53451 1 43 . 1 . 1 27 27 C H6 H 1 7.633 0.00 . . . . . . . 90 C H6 . 53451 1 44 . 1 . 1 27 27 C H41 H 1 7.026 0.00 . . . . . . . 90 C H41 . 53451 1 45 . 1 . 1 27 27 C H42 H 1 8.540 0.00 . . . . . . . 90 C H42 . 53451 1 46 . 1 . 1 28 28 U H5 H 1 5.625 0.00 . . . . . . . 91 U H5 . 53451 1 47 . 1 . 1 28 28 U H6 H 1 7.776 0.00 . . . . . . . 91 U H6 . 53451 1 48 . 1 . 1 29 29 U H5 H 1 5.428 0.00 . . . . . . . 92 U H5 . 53451 1 49 . 1 . 1 29 29 U H6 H 1 7.727 0.00 . . . . . . . 92 U H6 . 53451 1 50 . 1 . 1 30 30 C H5 H 1 5.537 0.00 . . . . . . . 93 C H5 . 53451 1 51 . 1 . 1 30 30 C H6 H 1 7.921 0.00 . . . . . . . 93 C H6 . 53451 1 52 . 1 . 1 30 30 C H41 H 1 6.990 0.00 . . . . . . . 93 C H41 . 53451 1 53 . 1 . 1 30 30 C H42 H 1 8.055 0.00 . . . . . . . 93 C H42 . 53451 1 54 . 1 . 1 31 31 C H5 H 1 5.892 0.00 . . . . . . . 94 C H5 . 53451 1 55 . 1 . 1 31 31 C H6 H 1 7.965 0.00 . . . . . . . 94 C H6 . 53451 1 56 . 1 . 1 32 32 U H5 H 1 5.303 0.10 . . . . . . . 95 U H5 . 53451 1 57 . 1 . 1 32 32 U H6 H 1 7.427 0.09 . . . . . . . 95 U H6 . 53451 1 58 . 1 . 1 33 33 C H5 H 1 5.740 0.01 . . . . . . . 96 C H5 . 53451 1 59 . 1 . 1 33 33 C H6 H 1 7.792 0.01 . . . . . . . 96 C H6 . 53451 1 60 . 1 . 1 33 33 C H41 H 1 7.130 0.00 . . . . . . . 96 C H41 . 53451 1 61 . 1 . 1 33 33 C H42 H 1 8.336 0.00 . . . . . . . 96 C H42 . 53451 1 62 . 1 . 1 34 34 C H5 H 1 5.774 0.01 . . . . . . . 97 C H5 . 53451 1 63 . 1 . 1 34 34 C H6 H 1 8.024 0.01 . . . . . . . 97 C H6 . 53451 1 64 . 1 . 1 34 34 C H41 H 1 7.204 0.01 . . . . . . . 97 C H41 . 53451 1 65 . 1 . 1 34 34 C H42 H 1 8.624 0.00 . . . . . . . 97 C H42 . 53451 1 66 . 1 . 1 35 35 C H5 H 1 5.473 0.00 . . . . . . . 98 C H5 . 53451 1 67 . 1 . 1 35 35 C H6 H 1 7.825 0.00 . . . . . . . 98 C H6 . 53451 1 68 . 1 . 1 35 35 C H41 H 1 6.929 0.00 . . . . . . . 98 C H41 . 53451 1 69 . 1 . 1 35 35 C H42 H 1 8.398 0.00 . . . . . . . 98 C H42 . 53451 1 70 . 1 . 1 36 36 U H3 H 1 13.989 0.00 . . . . . . . 99 U H3 . 53451 1 71 . 1 . 1 36 36 U H5 H 1 5.395 0.00 . . . . . . . 99 U H5 . 53451 1 72 . 1 . 1 36 36 U H6 H 1 7.914 0.00 . . . . . . . 99 U H6 . 53451 1 73 . 1 . 1 37 37 C H5 H 1 5.653 0.00 . . . . . . . 100 C H5 . 53451 1 74 . 1 . 1 37 37 C H6 H 1 7.881 0.00 . . . . . . . 100 C H6 . 53451 1 75 . 1 . 1 37 37 C H41 H 1 6.979 0.00 . . . . . . . 100 C H41 . 53451 1 76 . 1 . 1 37 37 C H42 H 1 8.252 0.00 . . . . . . . 100 C H42 . 53451 1 77 . 1 . 1 38 38 A H2 H 1 7.218 0.00 . . . . . . . 101 A H2 . 53451 1 78 . 1 . 1 39 39 C H5 H 1 5.220 0.00 . . . . . . . 102 C H5 . 53451 1 79 . 1 . 1 39 39 C H6 H 1 7.539 0.01 . . . . . . . 102 C H6 . 53451 1 80 . 1 . 1 39 39 C H41 H 1 7.054 0.00 . . . . . . . 102 C H41 . 53451 1 81 . 1 . 1 39 39 C H42 H 1 8.405 0.00 . . . . . . . 102 C H42 . 53451 1 82 . 1 . 1 40 40 C H5 H 1 5.628 0.00 . . . . . . . 103 C H5 . 53451 1 83 . 1 . 1 40 40 C H6 H 1 7.282 0.00 . . . . . . . 103 C H6 . 53451 1 84 . 1 . 1 40 40 C H41 H 1 7.917 0.00 . . . . . . . 103 C H41 . 53451 1 85 . 1 . 1 40 40 C H42 H 1 9.312 0.00 . . . . . . . 103 C H42 . 53451 1 86 . 1 . 1 42 42 C H5 H 1 5.324 0.00 . . . . . . . 105 C H5 . 53451 1 87 . 1 . 1 42 42 C H6 H 1 7.404 0.00 . . . . . . . 105 C H6 . 53451 1 88 . 1 . 1 43 43 U H3 H 1 14.231 0.00 . . . . . . . 106 U H3 . 53451 1 89 . 1 . 1 43 43 U H5 H 1 5.757 0.00 . . . . . . . 106 U H5 . 53451 1 90 . 1 . 1 43 43 U H6 H 1 7.957 0.00 . . . . . . . 106 U H6 . 53451 1 91 . 1 . 1 44 44 C H5 H 1 5.890 0.00 . . . . . . . 107 C H5 . 53451 1 92 . 1 . 1 44 44 C H6 H 1 7.921 0.00 . . . . . . . 107 C H6 . 53451 1 93 . 1 . 1 44 44 C H41 H 1 7.382 0.00 . . . . . . . 107 C H41 . 53451 1 94 . 1 . 1 44 44 C H42 H 1 8.042 0.00 . . . . . . . 107 C H42 . 53451 1 95 . 1 . 1 45 45 C H5 H 1 5.402 0.00 . . . . . . . 108 C H5 . 53451 1 96 . 1 . 1 45 45 C H6 H 1 7.694 0.01 . . . . . . . 108 C H6 . 53451 1 97 . 1 . 1 45 45 C H41 H 1 6.994 0.00 . . . . . . . 108 C H41 . 53451 1 98 . 1 . 1 45 45 C H42 H 1 8.103 0.00 . . . . . . . 108 C H42 . 53451 1 stop_ save_