################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17309 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 17309 1 2 '2D 1H-1H TOCSY' . . . 17309 1 4 '3D HCCH-TOCSY' . . . 17309 1 5 '2D HNCCCH' . . . 17309 1 6 '2D H(CCN)H-TOCSY' . . . 17309 1 7 '2D HCN-HMQC' . . . 17309 1 9 '2D HCNCH' . . . 17309 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 G H1 H 1 12.0500 0.02 . 1 . . . . 1 G H1 . 17309 1 2 . 1 1 1 1 G H1' H 1 5.8980 0.02 . 1 . . . . 1 G H1' . 17309 1 3 . 1 1 1 1 G H2' H 1 4.9230 0.02 . 1 . . . . 1 G H2' . 17309 1 4 . 1 1 1 1 G H3' H 1 4.3340 0.02 . 1 . . . . 1 G H3' . 17309 1 5 . 1 1 1 1 G H4' H 1 4.7430 0.02 . 1 . . . . 1 G H4' . 17309 1 6 . 1 1 1 1 G H5' H 1 4.4700 0.02 . 2 . . . . 1 G H5' . 17309 1 7 . 1 1 1 1 G H5'' H 1 4.6280 0.02 . 2 . . . . 1 G H5'' . 17309 1 8 . 1 1 1 1 G H8 H 1 8.1940 0.02 . 1 . . . . 1 G H8 . 17309 1 9 . 1 1 2 2 A H1' H 1 6.0280 0.02 . 1 . . . . 2 A H1' . 17309 1 10 . 1 1 2 2 A H2 H 1 7.7850 0.02 . 1 . . . . 2 A H2 . 17309 1 11 . 1 1 2 2 A H2' H 1 4.5880 0.02 . 1 . . . . 2 A H2' . 17309 1 12 . 1 1 2 2 A H3' H 1 4.6430 0.02 . 1 . . . . 2 A H3' . 17309 1 13 . 1 1 2 2 A H8 H 1 8.0360 0.02 . 1 . . . . 2 A H8 . 17309 1 14 . 1 1 3 3 U H1' H 1 5.5170 0.02 . 1 . . . . 3 U H1' . 17309 1 15 . 1 1 3 3 U H2' H 1 4.4620 0.02 . 1 . . . . 3 U H2' . 17309 1 16 . 1 1 3 3 U H3 H 1 14.1900 0.02 . 1 . . . . 3 U H3 . 17309 1 17 . 1 1 3 3 U H3' H 1 4.4380 0.02 . 1 . . . . 3 U H3' . 17309 1 18 . 1 1 3 3 U H4' H 1 4.4220 0.02 . 1 . . . . 3 U H4' . 17309 1 19 . 1 1 3 3 U H5 H 1 5.0630 0.02 . 1 . . . . 3 U H5 . 17309 1 20 . 1 1 3 3 U H5' H 1 4.5690 0.02 . 2 . . . . 3 U H5' . 17309 1 21 . 1 1 3 3 U H5'' H 1 4.0910 0.02 . 2 . . . . 3 U H5'' . 17309 1 22 . 1 1 3 3 U H6 H 1 7.6130 0.02 . 1 . . . . 3 U H6 . 17309 1 23 . 1 1 3 3 U C1' C 13 93.3700 0.3 . 1 . . . . 3 U C1' . 17309 1 24 . 1 1 3 3 U C2' C 13 75.4500 0.3 . 1 . . . . 3 U C2' . 17309 1 25 . 1 1 3 3 U C3' C 13 72.4500 0.3 . 1 . . . . 3 U C3' . 17309 1 26 . 1 1 3 3 U C4' C 13 82.0100 0.3 . 1 . . . . 3 U C4' . 17309 1 27 . 1 1 3 3 U C5 C 13 102.7000 0.3 . 1 . . . . 3 U C5 . 17309 1 28 . 1 1 3 3 U C5' C 13 64.6000 0.3 . 1 . . . . 3 U C5' . 17309 1 29 . 1 1 4 4 C H1' H 1 5.3880 0.02 . 1 . . . . 4 C H1' . 17309 1 30 . 1 1 4 4 C H2' H 1 4.3250 0.02 . 1 . . . . 4 C H2' . 17309 1 31 . 1 1 4 4 C H3' H 1 4.4070 0.02 . 1 . . . . 4 C H3' . 17309 1 32 . 1 1 4 4 C H5 H 1 5.6250 0.02 . 1 . . . . 4 C H5 . 17309 1 33 . 1 1 4 4 C H6 H 1 7.7960 0.02 . 1 . . . . 4 C H6 . 17309 1 34 . 1 1 4 4 C H41 H 1 7.0270 0.02 . 2 . . . . 4 C H41 . 17309 1 35 . 1 1 4 4 C H42 H 1 8.4370 0.02 . 2 . . . . 4 C H42 . 17309 1 36 . 1 1 5 5 U H1' H 1 5.5480 0.02 . 1 . . . . 5 U H1' . 17309 1 37 . 1 1 5 5 U H2' H 1 4.2360 0.02 . 1 . . . . 5 U H2' . 17309 1 38 . 1 1 5 5 U H3 H 1 13.6400 0.02 . 1 . . . . 5 U H3 . 17309 1 39 . 1 1 5 5 U H3' H 1 4.5400 0.02 . 1 . . . . 5 U H3' . 17309 1 40 . 1 1 5 5 U H4' H 1 4.3800 0.02 . 1 . . . . 5 U H4' . 17309 1 41 . 1 1 5 5 U H5 H 1 5.3940 0.02 . 1 . . . . 5 U H5 . 17309 1 42 . 1 1 5 5 U H5' H 1 4.5860 0.02 . 2 . . . . 5 U H5' . 17309 1 43 . 1 1 5 5 U H5'' H 1 4.0920 0.02 . 2 . . . . 5 U H5'' . 17309 1 44 . 1 1 5 5 U H6 H 1 7.8730 0.02 . 1 . . . . 5 U H6 . 17309 1 45 . 1 1 5 5 U C1' C 13 93.9800 0.3 . 1 . . . . 5 U C1' . 17309 1 46 . 1 1 5 5 U C2' C 13 75.4600 0.3 . 1 . . . . 5 U C2' . 17309 1 47 . 1 1 5 5 U C3' C 13 72.2900 0.3 . 1 . . . . 5 U C3' . 17309 1 48 . 1 1 5 5 U C4' C 13 82.3500 0.3 . 1 . . . . 5 U C4' . 17309 1 49 . 1 1 5 5 U C5 C 13 103.2000 0.3 . 1 . . . . 5 U C5 . 17309 1 50 . 1 1 5 5 U C5' C 13 64.3600 0.3 . 1 . . . . 5 U C5' . 17309 1 51 . 1 1 6 6 C H1' H 1 5.7450 0.02 . 1 . . . . 6 C H1' . 17309 1 52 . 1 1 6 6 C H2' H 1 4.1770 0.02 . 1 . . . . 6 C H2' . 17309 1 53 . 1 1 6 6 C H3' H 1 4.5620 0.02 . 1 . . . . 6 C H3' . 17309 1 54 . 1 1 6 6 C H4' H 1 4.4400 0.02 . 1 . . . . 6 C H4' . 17309 1 55 . 1 1 6 6 C H5 H 1 5.6790 0.02 . 1 . . . . 6 C H5 . 17309 1 56 . 1 1 6 6 C H5' H 1 4.0730 0.02 . 2 . . . . 6 C H5' . 17309 1 57 . 1 1 6 6 C H6 H 1 7.6820 0.02 . 1 . . . . 6 C H6 . 17309 1 58 . 1 1 6 6 C H41 H 1 7.2020 0.02 . 2 . . . . 6 C H41 . 17309 1 59 . 1 1 6 6 C H42 H 1 7.9920 0.02 . 2 . . . . 6 C H42 . 17309 1 60 . 1 1 7 7 U H1' H 1 5.9980 0.02 . 1 . . . . 7 U H1' . 17309 1 61 . 1 1 7 7 U H2' H 1 4.3970 0.02 . 1 . . . . 7 U H2' . 17309 1 62 . 1 1 7 7 U H3 H 1 11.2200 0.02 . 1 . . . . 7 U H3 . 17309 1 63 . 1 1 7 7 U H3' H 1 4.3960 0.02 . 1 . . . . 7 U H3' . 17309 1 64 . 1 1 7 7 U H4' H 1 4.3550 0.02 . 1 . . . . 7 U H4' . 17309 1 65 . 1 1 7 7 U H5 H 1 5.9110 0.02 . 1 . . . . 7 U H5 . 17309 1 66 . 1 1 7 7 U H5' H 1 4.1540 0.02 . 2 . . . . 7 U H5' . 17309 1 67 . 1 1 7 7 U H5'' H 1 4.0540 0.02 . 2 . . . . 7 U H5'' . 17309 1 68 . 1 1 7 7 U H6 H 1 7.9420 0.02 . 1 . . . . 7 U H6 . 17309 1 69 . 1 1 7 7 U C1' C 13 89.8600 0.3 . 1 . . . . 7 U C1' . 17309 1 70 . 1 1 7 7 U C2' C 13 75.6900 0.3 . 1 . . . . 7 U C2' . 17309 1 71 . 1 1 7 7 U C3' C 13 77.9700 0.3 . 1 . . . . 7 U C3' . 17309 1 72 . 1 1 7 7 U C4' C 13 86.1400 0.3 . 1 . . . . 7 U C4' . 17309 1 73 . 1 1 7 7 U C5 C 13 105.4000 0.3 . 1 . . . . 7 U C5 . 17309 1 74 . 1 1 7 7 U C5' C 13 67.4300 0.3 . 1 . . . . 7 U C5' . 17309 1 75 . 1 1 7 7 U P P 31 -3.5440 0.02 . 1 . . . . 7 U P . 17309 1 76 . 1 1 8 8 U H1' H 1 5.2910 0.02 . 1 . . . . 8 U H1' . 17309 1 77 . 1 1 8 8 U H2' H 1 3.9680 0.02 . 1 . . . . 8 U H2' . 17309 1 78 . 1 1 8 8 U H3' H 1 4.4330 0.02 . 1 . . . . 8 U H3' . 17309 1 79 . 1 1 8 8 U H4' H 1 3.8540 0.02 . 1 . . . . 8 U H4' . 17309 1 80 . 1 1 8 8 U H5 H 1 5.5340 0.02 . 1 . . . . 8 U H5 . 17309 1 81 . 1 1 8 8 U H5' H 1 3.9020 0.02 . 2 . . . . 8 U H5' . 17309 1 82 . 1 1 8 8 U H5'' H 1 3.8300 0.02 . 2 . . . . 8 U H5'' . 17309 1 83 . 1 1 8 8 U H6 H 1 7.5020 0.02 . 1 . . . . 8 U H6 . 17309 1 84 . 1 1 8 8 U C1' C 13 88.9400 0.3 . 1 . . . . 8 U C1' . 17309 1 85 . 1 1 8 8 U C2' C 13 76.9800 0.3 . 1 . . . . 8 U C2' . 17309 1 86 . 1 1 8 8 U C3' C 13 79.3300 0.3 . 1 . . . . 8 U C3' . 17309 1 87 . 1 1 8 8 U C4' C 13 85.5000 0.3 . 1 . . . . 8 U C4' . 17309 1 88 . 1 1 8 8 U C5 C 13 104.9000 0.3 . 1 . . . . 8 U C5 . 17309 1 89 . 1 1 8 8 U C5' C 13 68.2100 0.3 . 1 . . . . 8 U C5' . 17309 1 90 . 1 1 8 8 U P P 31 -4.3240 0.02 . 1 . . . . 8 U P . 17309 1 91 . 1 1 9 9 G H1' H 1 5.9200 0.02 . 1 . . . . 9 G H1' . 17309 1 92 . 1 1 9 9 G H2' H 1 5.0440 0.02 . 1 . . . . 9 G H2' . 17309 1 93 . 1 1 9 9 G H3' H 1 4.9190 0.02 . 1 . . . . 9 G H3' . 17309 1 94 . 1 1 9 9 G H4' H 1 4.4920 0.02 . 1 . . . . 9 G H4' . 17309 1 95 . 1 1 9 9 G H5' H 1 3.8750 0.02 . 2 . . . . 9 G H5' . 17309 1 96 . 1 1 9 9 G H5'' H 1 4.0700 0.02 . 2 . . . . 9 G H5'' . 17309 1 97 . 1 1 9 9 G H8 H 1 7.8230 0.02 . 1 . . . . 9 G H8 . 17309 1 98 . 1 1 10 10 U H1' H 1 6.0630 0.02 . 1 . . . . 10 U H1' . 17309 1 99 . 1 1 10 10 U H2' H 1 4.5680 0.02 . 1 . . . . 10 U H2' . 17309 1 100 . 1 1 10 10 U H3' H 1 4.8160 0.02 . 1 . . . . 10 U H3' . 17309 1 101 . 1 1 10 10 U H4' H 1 4.5770 0.02 . 1 . . . . 10 U H4' . 17309 1 102 . 1 1 10 10 U H5 H 1 5.9690 0.02 . 1 . . . . 10 U H5 . 17309 1 103 . 1 1 10 10 U H5' H 1 4.3260 0.02 . 2 . . . . 10 U H5' . 17309 1 104 . 1 1 10 10 U H5'' H 1 4.3270 0.02 . 2 . . . . 10 U H5'' . 17309 1 105 . 1 1 10 10 U H6 H 1 7.9040 0.02 . 1 . . . . 10 U H6 . 17309 1 106 . 1 1 10 10 U C1' C 13 91.7000 0.3 . 1 . . . . 10 U C1' . 17309 1 107 . 1 1 10 10 U C2' C 13 75.5700 0.3 . 1 . . . . 10 U C2' . 17309 1 108 . 1 1 10 10 U C3' C 13 76.3800 0.3 . 1 . . . . 10 U C3' . 17309 1 109 . 1 1 10 10 U C4' C 13 85.4800 0.3 . 1 . . . . 10 U C4' . 17309 1 110 . 1 1 10 10 U C5 C 13 105.4000 0.3 . 1 . . . . 10 U C5 . 17309 1 111 . 1 1 10 10 U C5' C 13 68.1000 0.3 . 1 . . . . 10 U C5' . 17309 1 112 . 1 1 10 10 U P P 31 -3.6200 0.02 . 1 . . . . 10 U P . 17309 1 113 . 1 1 11 11 A H1' H 1 5.7380 0.02 . 1 . . . . 11 A H1' . 17309 1 114 . 1 1 11 11 A H2 H 1 7.5380 0.02 . 1 . . . . 11 A H2 . 17309 1 115 . 1 1 11 11 A H2' H 1 4.7590 0.02 . 1 . . . . 11 A H2' . 17309 1 116 . 1 1 11 11 A H3' H 1 4.5580 0.02 . 1 . . . . 11 A H3' . 17309 1 117 . 1 1 11 11 A H4' H 1 4.4880 0.02 . 1 . . . . 11 A H4' . 17309 1 118 . 1 1 11 11 A H5' H 1 4.2480 0.02 . 2 . . . . 11 A H5' . 17309 1 119 . 1 1 11 11 A H5'' H 1 4.2450 0.02 . 2 . . . . 11 A H5'' . 17309 1 120 . 1 1 11 11 A H8 H 1 7.7490 0.02 . 1 . . . . 11 A H8 . 17309 1 121 . 1 1 11 11 A P P 31 -5.0850 0.02 . 1 . . . . 11 A P . 17309 1 122 . 1 1 12 12 G H1 H 1 12.6800 0.02 . 1 . . . . 12 G H1 . 17309 1 123 . 1 1 12 12 G H1' H 1 5.7070 0.02 . 1 . . . . 12 G H1' . 17309 1 124 . 1 1 12 12 G H2' H 1 4.5960 0.02 . 1 . . . . 12 G H2' . 17309 1 125 . 1 1 12 12 G H3' H 1 4.5000 0.02 . 1 . . . . 12 G H3' . 17309 1 126 . 1 1 12 12 G H4' H 1 4.1110 0.02 . 1 . . . . 12 G H4' . 17309 1 127 . 1 1 12 12 G H5' H 1 4.1010 0.02 . 2 . . . . 12 G H5' . 17309 1 128 . 1 1 12 12 G H8 H 1 7.2340 0.02 . 1 . . . . 12 G H8 . 17309 1 129 . 1 1 12 12 G H21 H 1 6.0950 0.02 . 2 . . . . 12 G H21 . 17309 1 130 . 1 1 12 12 G H22 H 1 8.1300 0.02 . 2 . . . . 12 G H22 . 17309 1 131 . 1 1 13 13 A H1' H 1 5.9480 0.02 . 1 . . . . 13 A H1' . 17309 1 132 . 1 1 13 13 A H2 H 1 7.7950 0.02 . 1 . . . . 13 A H2 . 17309 1 133 . 1 1 13 13 A H2' H 1 4.4970 0.02 . 1 . . . . 13 A H2' . 17309 1 134 . 1 1 13 13 A H3' H 1 4.5680 0.02 . 1 . . . . 13 A H3' . 17309 1 135 . 1 1 13 13 A H8 H 1 7.7230 0.02 . 1 . . . . 13 A H8 . 17309 1 136 . 1 1 14 14 U H1' H 1 5.5060 0.02 . 1 . . . . 14 U H1' . 17309 1 137 . 1 1 14 14 U H2' H 1 4.4090 0.02 . 1 . . . . 14 U H2' . 17309 1 138 . 1 1 14 14 U H3 H 1 14.1400 0.02 . 1 . . . . 14 U H3 . 17309 1 139 . 1 1 14 14 U H3' H 1 4.3660 0.02 . 1 . . . . 14 U H3' . 17309 1 140 . 1 1 14 14 U H4' H 1 4.4340 0.02 . 1 . . . . 14 U H4' . 17309 1 141 . 1 1 14 14 U H5 H 1 4.9950 0.02 . 1 . . . . 14 U H5 . 17309 1 142 . 1 1 14 14 U H5' H 1 4.5320 0.02 . 2 . . . . 14 U H5' . 17309 1 143 . 1 1 14 14 U H5'' H 1 4.0530 0.02 . 2 . . . . 14 U H5'' . 17309 1 144 . 1 1 14 14 U H6 H 1 7.5820 0.02 . 1 . . . . 14 U H6 . 17309 1 145 . 1 1 14 14 U C2' C 13 75.4500 0.3 . 1 . . . . 14 U C2' . 17309 1 146 . 1 1 14 14 U C3' C 13 72.2800 0.3 . 1 . . . . 14 U C3' . 17309 1 147 . 1 1 14 14 U C4' C 13 82.0500 0.3 . 1 . . . . 14 U C4' . 17309 1 148 . 1 1 14 14 U C5 C 13 102.6000 0.3 . 1 . . . . 14 U C5 . 17309 1 149 . 1 1 14 14 U C5' C 13 64.4300 0.3 . 1 . . . . 14 U C5' . 17309 1 150 . 1 1 15 15 C H1' H 1 5.5760 0.02 . 1 . . . . 15 C H1' . 17309 1 151 . 1 1 15 15 C H2' H 1 4.3800 0.02 . 1 . . . . 15 C H2' . 17309 1 152 . 1 1 15 15 C H3' H 1 4.4100 0.02 . 1 . . . . 15 C H3' . 17309 1 153 . 1 1 15 15 C H5 H 1 5.5060 0.02 . 1 . . . . 15 C H5 . 17309 1 154 . 1 1 15 15 C H5' H 1 4.1030 0.02 . 2 . . . . 15 C H5' . 17309 1 155 . 1 1 15 15 C H6 H 1 7.6800 0.02 . 1 . . . . 15 C H6 . 17309 1 156 . 1 1 15 15 C H41 H 1 6.9950 0.02 . 2 . . . . 15 C H41 . 17309 1 157 . 1 1 15 15 C H42 H 1 8.1820 0.02 . 2 . . . . 15 C H42 . 17309 1 158 . 1 1 16 16 A H1' H 1 5.9460 0.02 . 1 . . . . 16 A H1' . 17309 1 159 . 1 1 16 16 A H2 H 1 7.3780 0.02 . 1 . . . . 16 A H2 . 17309 1 160 . 1 1 16 16 A H2' H 1 4.2980 0.02 . 1 . . . . 16 A H2' . 17309 1 161 . 1 1 16 16 A H3' H 1 4.4120 0.02 . 1 . . . . 16 A H3' . 17309 1 162 . 1 1 16 16 A H8 H 1 8.0740 0.02 . 1 . . . . 16 A H8 . 17309 1 stop_ save_