################################### # 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 18862 _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' . . . 18862 1 4 '2D 1H-1H NOESY' . . . 18862 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 DT H1' H 1 6.234 . . . . . . A 1 DT H1' . 18862 1 2 . 1 1 1 1 DT H2' H 1 1.992 . . . . . . A 1 DT H2' . 18862 1 3 . 1 1 1 1 DT H2'' H 1 2.413 . . . . . . A 1 DT H2'' . 18862 1 4 . 1 1 1 1 DT H3' H 1 4.791 . . . . . . A 1 DT H3' . 18862 1 5 . 1 1 1 1 DT H4' H 1 4.159 . . . . . . A 1 DT H4' . 18862 1 6 . 1 1 1 1 DT H5' H 1 3.744 . . . . . . A 1 DT H5' . 18862 1 7 . 1 1 1 1 DT H6 H 1 7.381 . . . . . . A 1 DT H6 . 18862 1 8 . 1 1 1 1 DT H71 H 1 1.783 . . . . . . A 1 DT H71 . 18862 1 9 . 1 1 1 1 DT H72 H 1 1.783 . . . . . . A 1 DT H72 . 18862 1 10 . 1 1 1 1 DT H73 H 1 1.783 . . . . . . A 1 DT H73 . 18862 1 11 . 1 1 2 2 DA H1' H 1 6.109 . . . . . . A 2 DA H1' . 18862 1 12 . 1 1 2 2 DA H2 H 1 8.158 . . . . . . A 2 DA H2 . 18862 1 13 . 1 1 2 2 DA H2' H 1 2.811 . . . . . . A 2 DA H2' . 18862 1 14 . 1 1 2 2 DA H2'' H 1 3.003 . . . . . . A 2 DA H2'' . 18862 1 15 . 1 1 2 2 DA H3' H 1 5.178 . . . . . . A 2 DA H3' . 18862 1 16 . 1 1 2 2 DA H4' H 1 4.506 . . . . . . A 2 DA H4' . 18862 1 17 . 1 1 2 2 DA H5' H 1 4.061 . . . . . . A 2 DA H5' . 18862 1 18 . 1 1 2 2 DA H5'' H 1 4.194 . . . . . . A 2 DA H5'' . 18862 1 19 . 1 1 2 2 DA H8 H 1 8.218 . . . . . . A 2 DA H8 . 18862 1 20 . 1 1 3 3 DG H1 H 1 11.952 . . . . . . A 3 DG H1 . 18862 1 21 . 1 1 3 3 DG H1' H 1 6.321 . . . . . . A 3 DG H1' . 18862 1 22 . 1 1 3 3 DG H2' H 1 2.991 . . . . . . A 3 DG H2' . 18862 1 23 . 1 1 3 3 DG H2'' H 1 3.249 . . . . . . A 3 DG H2'' . 18862 1 24 . 1 1 3 3 DG H3' H 1 5.301 . . . . . . A 3 DG H3' . 18862 1 25 . 1 1 3 3 DG H4' H 1 4.755 . . . . . . A 3 DG H4' . 18862 1 26 . 1 1 3 3 DG H5'' H 1 4.418 . . . . . . A 3 DG H5'' . 18862 1 27 . 1 1 3 3 DG H8 H 1 8.219 . . . . . . A 3 DG H8 . 18862 1 28 . 1 1 4 4 DG H1 H 1 11.603 . . . . . . A 4 DG H1 . 18862 1 29 . 1 1 4 4 DG H1' H 1 6.280 . . . . . . A 4 DG H1' . 18862 1 30 . 1 1 4 4 DG H2' H 1 2.833 . . . . . . A 4 DG H2' . 18862 1 31 . 1 1 4 4 DG H2'' H 1 3.006 . . . . . . A 4 DG H2'' . 18862 1 32 . 1 1 4 4 DG H3' H 1 5.248 . . . . . . A 4 DG H3' . 18862 1 33 . 1 1 4 4 DG H4' H 1 4.674 . . . . . . A 4 DG H4' . 18862 1 34 . 1 1 4 4 DG H5' H 1 4.200 . . . . . . A 4 DG H5' . 18862 1 35 . 1 1 4 4 DG H5'' H 1 4.374 . . . . . . A 4 DG H5'' . 18862 1 36 . 1 1 4 4 DG H8 H 1 7.910 . . . . . . A 4 DG H8 . 18862 1 37 . 1 1 5 5 DG H1 H 1 11.331 . . . . . . A 5 DG H1 . 18862 1 38 . 1 1 5 5 DG H1' H 1 6.448 . . . . . . A 5 DG H1' . 18862 1 39 . 1 1 5 5 DG H2' H 1 2.729 . . . . . . A 5 DG H2' . 18862 1 40 . 1 1 5 5 DG H3' H 1 5.168 . . . . . . A 5 DG H3' . 18862 1 41 . 1 1 5 5 DG H4' H 1 4.563 . . . . . . A 5 DG H4' . 18862 1 42 . 1 1 5 5 DG H5' H 1 4.188 . . . . . . A 5 DG H5' . 18862 1 43 . 1 1 5 5 DG H8 H 1 7.888 . . . . . . A 5 DG H8 . 18862 1 44 . 1 1 6 6 DT H1' H 1 6.512 . . . . . . A 6 DT H1' . 18862 1 45 . 1 1 6 6 DT H2' H 1 2.561 . . . . . . A 6 DT H2' . 18862 1 46 . 1 1 6 6 DT H2'' H 1 2.659 . . . . . . A 6 DT H2'' . 18862 1 47 . 1 1 6 6 DT H3' H 1 5.019 . . . . . . A 6 DT H3' . 18862 1 48 . 1 1 6 6 DT H4' H 1 4.606 . . . . . . A 6 DT H4' . 18862 1 49 . 1 1 6 6 DT H5' H 1 4.191 . . . . . . A 6 DT H5' . 18862 1 50 . 1 1 6 6 DT H5'' H 1 4.305 . . . . . . A 6 DT H5'' . 18862 1 51 . 1 1 6 6 DT H6 H 1 7.735 . . . . . . A 6 DT H6 . 18862 1 52 . 1 1 6 6 DT H71 H 1 1.989 . . . . . . A 6 DT H71 . 18862 1 53 . 1 1 6 6 DT H72 H 1 1.989 . . . . . . A 6 DT H72 . 18862 1 54 . 1 1 6 6 DT H73 H 1 1.989 . . . . . . A 6 DT H73 . 18862 1 55 . 1 1 7 7 DT H1' H 1 6.499 . . . . . . A 7 DT H1' . 18862 1 56 . 1 1 7 7 DT H2' H 1 2.461 . . . . . . A 7 DT H2' . 18862 1 57 . 1 1 7 7 DT H2'' H 1 2.714 . . . . . . A 7 DT H2'' . 18862 1 58 . 1 1 7 7 DT H3' H 1 5.000 . . . . . . A 7 DT H3' . 18862 1 59 . 1 1 7 7 DT H4' H 1 4.550 . . . . . . A 7 DT H4' . 18862 1 60 . 1 1 7 7 DT H5' H 1 4.281 . . . . . . A 7 DT H5' . 18862 1 61 . 1 1 7 7 DT H5'' H 1 4.134 . . . . . . A 7 DT H5'' . 18862 1 62 . 1 1 7 7 DT H6 H 1 7.888 . . . . . . A 7 DT H6 . 18862 1 63 . 1 1 7 7 DT H71 H 1 2.194 . . . . . . A 7 DT H71 . 18862 1 64 . 1 1 7 7 DT H72 H 1 2.194 . . . . . . A 7 DT H72 . 18862 1 65 . 1 1 7 7 DT H73 H 1 2.194 . . . . . . A 7 DT H73 . 18862 1 66 . 1 1 8 8 DA H1' H 1 6.767 . . . . . . A 8 DA H1' . 18862 1 67 . 1 1 8 8 DA H2 H 1 8.640 . . . . . . A 8 DA H2 . 18862 1 68 . 1 1 8 8 DA H2' H 1 2.746 . . . . . . A 8 DA H2' . 18862 1 69 . 1 1 8 8 DA H2'' H 1 3.176 . . . . . . A 8 DA H2'' . 18862 1 70 . 1 1 8 8 DA H3' H 1 5.369 . . . . . . A 8 DA H3' . 18862 1 71 . 1 1 8 8 DA H4' H 1 4.737 . . . . . . A 8 DA H4' . 18862 1 72 . 1 1 8 8 DA H5' H 1 4.310 . . . . . . A 8 DA H5' . 18862 1 73 . 1 1 8 8 DA H5'' H 1 4.494 . . . . . . A 8 DA H5'' . 18862 1 74 . 1 1 8 8 DA H8 H 1 8.681 . . . . . . A 8 DA H8 . 18862 1 75 . 1 1 9 9 GFL H1' H 1 6.272 . . . . . . A 9 GFL H1' . 18862 1 76 . 1 1 9 9 GFL H2' H 1 5.464 . . . . . . A 9 GFL H2' . 18862 1 77 . 1 1 9 9 GFL H3' H 1 5.145 . . . . . . A 9 GFL H3' . 18862 1 78 . 1 1 9 9 GFL H4' H 1 4.709 . . . . . . A 9 GFL H4' . 18862 1 79 . 1 1 9 9 GFL H5'1 H 1 4.490 . . . . . . A 9 GFL H5'1 . 18862 1 80 . 1 1 9 9 GFL H5'2 H 1 4.541 . . . . . . A 9 GFL H5'2 . 18862 1 81 . 1 1 9 9 GFL H8 H 1 8.032 . . . . . . A 9 GFL H8 . 18862 1 82 . 1 1 9 9 GFL HN1 H 1 11.739 . . . . . . A 9 GFL HN1 . 18862 1 83 . 1 1 10 10 DG H1 H 1 11.643 . . . . . . A 10 DG H1 . 18862 1 84 . 1 1 10 10 DG H1' H 1 6.201 . . . . . . A 10 DG H1' . 18862 1 85 . 1 1 10 10 DG H2' H 1 2.678 . . . . . . A 10 DG H2' . 18862 1 86 . 1 1 10 10 DG H2'' H 1 2.916 . . . . . . A 10 DG H2'' . 18862 1 87 . 1 1 10 10 DG H3' H 1 5.244 . . . . . . A 10 DG H3' . 18862 1 88 . 1 1 10 10 DG H4' H 1 4.731 . . . . . . A 10 DG H4' . 18862 1 89 . 1 1 10 10 DG H5' H 1 4.500 . . . . . . A 10 DG H5' . 18862 1 90 . 1 1 10 10 DG H5'' H 1 4.209 . . . . . . A 10 DG H5'' . 18862 1 91 . 1 1 10 10 DG H8 H 1 7.650 . . . . . . A 10 DG H8 . 18862 1 92 . 1 1 11 11 DG H1 H 1 11.431 . . . . . . A 11 DG H1 . 18862 1 93 . 1 1 11 11 DG H1' H 1 6.393 . . . . . . A 11 DG H1' . 18862 1 94 . 1 1 11 11 DG H2' H 1 2.845 . . . . . . A 11 DG H2' . 18862 1 95 . 1 1 11 11 DG H2'' H 1 2.996 . . . . . . A 11 DG H2'' . 18862 1 96 . 1 1 11 11 DG H3' H 1 5.111 . . . . . . A 11 DG H3' . 18862 1 97 . 1 1 11 11 DG H4' H 1 4.715 . . . . . . A 11 DG H4' . 18862 1 98 . 1 1 11 11 DG H5' H 1 4.316 . . . . . . A 11 DG H5' . 18862 1 99 . 1 1 11 11 DG H5'' H 1 4.519 . . . . . . A 11 DG H5'' . 18862 1 100 . 1 1 11 11 DG H8 H 1 7.972 . . . . . . A 11 DG H8 . 18862 1 101 . 1 1 12 12 DT H1' H 1 6.097 . . . . . . A 12 DT H1' . 18862 1 102 . 1 1 12 12 DT H2' H 1 2.167 . . . . . . A 12 DT H2' . 18862 1 103 . 1 1 12 12 DT H2'' H 1 2.288 . . . . . . A 12 DT H2'' . 18862 1 104 . 1 1 12 12 DT H3' H 1 4.636 . . . . . . A 12 DT H3' . 18862 1 105 . 1 1 12 12 DT H4' H 1 4.164 . . . . . . A 12 DT H4' . 18862 1 106 . 1 1 12 12 DT H5' H 1 4.250 . . . . . . A 12 DT H5' . 18862 1 107 . 1 1 12 12 DT H5'' H 1 4.516 . . . . . . A 12 DT H5'' . 18862 1 108 . 1 1 12 12 DT H6 H 1 7.281 . . . . . . A 12 DT H6 . 18862 1 109 . 1 1 12 12 DT H71 H 1 1.743 . . . . . . A 12 DT H71 . 18862 1 110 . 1 1 12 12 DT H72 H 1 1.743 . . . . . . A 12 DT H72 . 18862 1 111 . 1 1 12 12 DT H73 H 1 1.743 . . . . . . A 12 DT H73 . 18862 1 stop_ save_