################################### # 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 25291 _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' . . . 25291 1 3 '2D 1H-13C HSQC' . . . 25291 1 7 '2D 1H-31P COSY' . . . 25291 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 1 $VNMR . . 25291 1 2 $SPARKY . . 25291 1 3 $X-PLOR_NIH . . 25291 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 C1' C 13 91.48 0.5 . 1 . . . . 1 GUA C1' . 25291 1 2 . 1 1 1 1 G C2' C 13 73.96 0.5 . 1 . . . . 1 GUA C2' . 25291 1 3 . 1 1 1 1 G C3' C 13 72.91 0.5 . 1 . . . . 1 GUA C3' . 25291 1 4 . 1 1 1 1 G C4' C 13 83.42 0.5 . 1 . . . . 1 GUA C4' . 25291 1 5 . 1 1 1 1 G C8 C 13 137.4 0.5 . 1 . . . . 1 GUA C8 . 25291 1 6 . 1 1 1 1 G H1' H 1 5.683 0.005 . 1 . . . . 1 GUA H1' . 25291 1 7 . 1 1 1 1 G H2' H 1 4.832 0.005 . 1 . . . . 1 GUA H2' . 25291 1 8 . 1 1 1 1 G H3' H 1 4.542 0.005 . 1 . . . . 1 GUA H3' . 25291 1 9 . 1 1 1 1 G H4' H 1 4.296 0.005 . 1 . . . . 1 GUA H4' . 25291 1 10 . 1 1 1 1 G H5' H 1 3.986 0.005 . 2 . . . . 1 GUA H5' . 25291 1 11 . 1 1 1 1 G H5'' H 1 3.882 0.005 . 2 . . . . 1 GUA H5'' . 25291 1 12 . 1 1 1 1 G H8 H 1 7.964 0.005 . 1 . . . . 1 GUA H8 . 25291 1 13 . 1 1 2 2 G C1' C 13 91.72 0.5 . 1 . . . . 2 GUA C1' . 25291 1 14 . 1 1 2 2 G C2' C 13 74.34 0.5 . 1 . . . . 2 GUA C2' . 25291 1 15 . 1 1 2 2 G C3' C 13 71.64 0.5 . 1 . . . . 2 GUA C3' . 25291 1 16 . 1 1 2 2 G C8 C 13 135.4 0.5 . 1 . . . . 2 GUA C8 . 25291 1 17 . 1 1 2 2 G H1' H 1 5.854 0.005 . 1 . . . . 2 GUA H1' . 25291 1 18 . 1 1 2 2 G H2' H 1 4.640 0.005 . 1 . . . . 2 GUA H2' . 25291 1 19 . 1 1 2 2 G H3' H 1 4.662 0.005 . 1 . . . . 2 GUA H3' . 25291 1 20 . 1 1 2 2 G H4' H 1 4.530 0.005 . 1 . . . . 2 GUA H4' . 25291 1 21 . 1 1 2 2 G H5' H 1 4.176 0.005 . 1 . . . . 2 GUA H5' . 25291 1 22 . 1 1 2 2 G H1 H 1 12.62 0.005 . 1 . . . . 2 GUA NH . 25291 1 23 . 1 1 2 2 G H8 H 1 7.510 0.005 . 1 . . . . 2 GUA H8 . 25291 1 24 . 1 1 2 2 G P P 31 0.07900 0.05 . 1 . . . . 2 GUA P . 25291 1 25 . 1 1 3 3 A C1' C 13 91.84 0.5 . 1 . . . . 3 ADE C1' . 25291 1 26 . 1 1 3 3 A C2 C 13 152.7 0.5 . 1 . . . . 3 ADE C2 . 25291 1 27 . 1 1 3 3 A C2' C 13 74.44 0.5 . 1 . . . . 3 ADE C2' . 25291 1 28 . 1 1 3 3 A C3' C 13 71.02 0.5 . 1 . . . . 3 ADE C3' . 25291 1 29 . 1 1 3 3 A C8 C 13 137.9 0.5 . 1 . . . . 3 ADE C8 . 25291 1 30 . 1 1 3 3 A H1' H 1 5.985 0.005 . 1 . . . . 3 ADE H1' . 25291 1 31 . 1 1 3 3 A H2 H 1 7.788 0.005 . 1 . . . . 3 ADE H2 . 25291 1 32 . 1 1 3 3 A H2' H 1 4.593 0.005 . 1 . . . . 3 ADE H2' . 25291 1 33 . 1 1 3 3 A H3' H 1 4.616 0.005 . 1 . . . . 3 ADE H3' . 25291 1 34 . 1 1 3 3 A H4' H 1 4.520 0.005 . 1 . . . . 3 ADE H4' . 25291 1 35 . 1 1 3 3 A H5' H 1 4.160 0.005 . 1 . . . . 3 ADE H5' . 25291 1 36 . 1 1 3 3 A H8 H 1 7.860 0.005 . 1 . . . . 3 ADE H8 . 25291 1 37 . 1 1 3 3 A H61 H 1 8.414 0.005 . 1 . . . . 3 ADE NH2A . 25291 1 38 . 1 1 3 3 A H62 H 1 6.968 0.005 . 1 . . . . 3 ADE NH2B . 25291 1 39 . 1 1 3 3 A P P 31 -0.1160 0.05 . 1 . . . . 3 ADE P . 25291 1 40 . 1 1 4 4 C C1' C 13 92.70 0.5 . 1 . . . . 4 CYT C1' . 25291 1 41 . 1 1 4 4 C C2' C 13 74.50 0.5 . 1 . . . . 4 CYT C2' . 25291 1 42 . 1 1 4 4 C C3' C 13 72.30 0.5 . 1 . . . . 4 CYT C3' . 25291 1 43 . 1 1 4 4 C C5 C 13 96.11 0.5 . 1 . . . . 4 CYT C5 . 25291 1 44 . 1 1 4 4 C C6 C 13 139.4 0.5 . 1 . . . . 4 CYT C6 . 25291 1 45 . 1 1 4 4 C H1' H 1 5.370 0.005 . 1 . . . . 4 CYT H1' . 25291 1 46 . 1 1 4 4 C H2' H 1 4.251 0.005 . 1 . . . . 4 CYT H2' . 25291 1 47 . 1 1 4 4 C H3' H 1 4.332 0.005 . 1 . . . . 4 CYT H3' . 25291 1 48 . 1 1 4 4 C H4' H 1 4.417 0.005 . 1 . . . . 4 CYT H4' . 25291 1 49 . 1 1 4 4 C H5 H 1 5.218 0.005 . 1 . . . . 4 CYT H5 . 25291 1 50 . 1 1 4 4 C H5' H 1 4.053 0.005 . 1 . . . . 4 CYT H5' . 25291 1 51 . 1 1 4 4 C H6 H 1 7.455 0.005 . 1 . . . . 4 CYT H6 . 25291 1 52 . 1 1 4 4 C H41 H 1 8.377 0.005 . 1 . . . . 4 CYT NH2A . 25291 1 53 . 1 1 4 4 C H42 H 1 6.962 0.005 . 1 . . . . 4 CYT NH2B . 25291 1 54 . 1 1 4 4 C P P 31 -0.2760 0.05 . 1 . . . . 4 CYT P . 25291 1 55 . 1 1 5 5 U C1' C 13 92.46 0.5 . 1 . . . . 5 URI C1' . 25291 1 56 . 1 1 5 5 U C2' C 13 74.14 0.5 . 1 . . . . 5 URI C2' . 25291 1 57 . 1 1 5 5 U C3' C 13 71.60 0.5 . 1 . . . . 5 URI C3' . 25291 1 58 . 1 1 5 5 U C5 C 13 102.4 0.5 . 1 . . . . 5 URI C5 . 25291 1 59 . 1 1 5 5 U C6 C 13 140.4 0.5 . 1 . . . . 5 URI C6 . 25291 1 60 . 1 1 5 5 U H1' H 1 5.511 0.005 . 1 . . . . 5 URI H1' . 25291 1 61 . 1 1 5 5 U H2' H 1 4.538 0.005 . 1 . . . . 5 URI H2' . 25291 1 62 . 1 1 5 5 U H3' H 1 4.622 0.005 . 1 . . . . 5 URI H3' . 25291 1 63 . 1 1 5 5 U H5 H 1 5.412 0.005 . 1 . . . . 5 URI H5 . 25291 1 64 . 1 1 5 5 U H5' H 1 4.095 0.005 . 1 . . . . 5 URI H5' . 25291 1 65 . 1 1 5 5 U H6 H 1 7.869 0.005 . 1 . . . . 5 URI H6 . 25291 1 66 . 1 1 5 5 U H3 H 1 13.30 0.005 . 1 . . . . 5 URI NH . 25291 1 67 . 1 1 5 5 U P P 31 -0.4370 0.05 . 1 . . . . 5 URI P . 25291 1 68 . 1 1 6 6 A C1' C 13 91.38 0.5 . 1 . . . . 6 ADE C1' . 25291 1 69 . 1 1 6 6 A C2 C 13 151.3 0.5 . 1 . . . . 6 ADE C2 . 25291 1 70 . 1 1 6 6 A C2' C 13 74.58 0.5 . 1 . . . . 6 ADE C2' . 25291 1 71 . 1 1 6 6 A C3' C 13 71.81 0.5 . 1 . . . . 6 ADE C3' . 25291 1 72 . 1 1 6 6 A C8 C 13 138.4 0.5 . 1 . . . . 6 ADE C8 . 25291 1 73 . 1 1 6 6 A H1' H 1 5.973 0.005 . 1 . . . . 6 ADE H1' . 25291 1 74 . 1 1 6 6 A H2 H 1 6.730 0.005 . 1 . . . . 6 ADE H2 . 25291 1 75 . 1 1 6 6 A H2' H 1 4.633 0.005 . 1 . . . . 6 ADE H2' . 25291 1 76 . 1 1 6 6 A H3' H 1 4.743 0.005 . 1 . . . . 6 ADE H3' . 25291 1 77 . 1 1 6 6 A H4' H 1 4.531 0.005 . 1 . . . . 6 ADE H4' . 25291 1 78 . 1 1 6 6 A H5' H 1 4.186 0.005 . 1 . . . . 6 ADE H5' . 25291 1 79 . 1 1 6 6 A H8 H 1 8.132 0.005 . 1 . . . . 6 ADE H8 . 25291 1 80 . 1 1 6 6 A H61 H 1 7.706 0.005 . 1 . . . . 6 ADE NH2A . 25291 1 81 . 1 1 6 6 A P P 31 0.02300 0.05 . 1 . . . . 6 ADE P . 25291 1 82 . 1 1 7 7 G C1' C 13 91.55 0.5 . 1 . . . . 7 GUA C1' . 25291 1 83 . 1 1 7 7 G C2' C 13 74.17 0.5 . 1 . . . . 7 GUA C2' . 25291 1 84 . 1 1 7 7 G C3' C 13 71.12 0.5 . 1 . . . . 7 GUA C3' . 25291 1 85 . 1 1 7 7 G C8 C 13 134.5 0.5 . 1 . . . . 7 GUA C8 . 25291 1 86 . 1 1 7 7 G H1' H 1 5.540 0.005 . 1 . . . . 7 GUA H1' . 25291 1 87 . 1 1 7 7 G H2' H 1 4.322 0.005 . 1 . . . . 7 GUA H2' . 25291 1 88 . 1 1 7 7 G H3' H 1 4.425 0.005 . 1 . . . . 7 GUA H3' . 25291 1 89 . 1 1 7 7 G H4' H 1 4.440 0.005 . 1 . . . . 7 GUA H4' . 25291 1 90 . 1 1 7 7 G H5' H 1 4.072 0.005 . 1 . . . . 7 GUA H5' . 25291 1 91 . 1 1 7 7 G H1 H 1 13.47 0.005 . 1 . . . . 7 GUA NH . 25291 1 92 . 1 1 7 7 G H8 H 1 7.244 0.005 . 1 . . . . 7 GUA H8 . 25291 1 93 . 1 1 8 8 U C1' C 13 92.45 0.5 . 1 . . . . 8 URI C1' . 25291 1 94 . 1 1 8 8 U C2' C 13 74.19 0.5 . 1 . . . . 8 URI C2' . 25291 1 95 . 1 1 8 8 U C3' C 13 71.10 0.5 . 1 . . . . 8 URI C3' . 25291 1 96 . 1 1 8 8 U C5 C 13 101.4 0.5 . 1 . . . . 8 URI C5 . 25291 1 97 . 1 1 8 8 U C6 C 13 140.4 0.5 . 1 . . . . 8 URI C6 . 25291 1 98 . 1 1 8 8 U H1' H 1 5.520 0.005 . 1 . . . . 8 URI H1' . 25291 1 99 . 1 1 8 8 U H2' H 1 4.459 0.005 . 1 . . . . 8 URI H2' . 25291 1 100 . 1 1 8 8 U H3' H 1 4.447 0.005 . 1 . . . . 8 URI H3' . 25291 1 101 . 1 1 8 8 U H5 H 1 5.005 0.005 . 1 . . . . 8 URI H5 . 25291 1 102 . 1 1 8 8 U H5' H 1 4.059 0.005 . 1 . . . . 8 URI H5' . 25291 1 103 . 1 1 8 8 U H6 H 1 7.741 0.005 . 1 . . . . 8 URI H6 . 25291 1 104 . 1 1 8 8 U H3 H 1 14.40 0.005 . 1 . . . . 8 URI NH . 25291 1 105 . 1 1 8 8 U P P 31 -0.7580 0.05 . 1 . . . . 8 URI P . 25291 1 106 . 1 1 9 9 C C1' C 13 93.04 0.5 . 1 . . . . 9 CYT C1' . 25291 1 107 . 1 1 9 9 C C2' C 13 74.59 0.5 . 1 . . . . 9 CYT C2' . 25291 1 108 . 1 1 9 9 C C3' C 13 71.75 0.5 . 1 . . . . 9 CYT C3' . 25291 1 109 . 1 1 9 9 C C5 C 13 96.43 0.5 . 1 . . . . 9 CYT C5 . 25291 1 110 . 1 1 9 9 C C6 C 13 140.3 0.5 . 1 . . . . 9 CYT C6 . 25291 1 111 . 1 1 9 9 C H1' H 1 5.588 0.005 . 1 . . . . 9 CYT H1' . 25291 1 112 . 1 1 9 9 C H2' H 1 4.269 0.005 . 1 . . . . 9 CYT H2' . 25291 1 113 . 1 1 9 9 C H3' H 1 4.443 0.005 . 1 . . . . 9 CYT H3' . 25291 1 114 . 1 1 9 9 C H4' H 1 4.430 0.005 . 1 . . . . 9 CYT H4' . 25291 1 115 . 1 1 9 9 C H5 H 1 5.621 0.005 . 1 . . . . 9 CYT H5 . 25291 1 116 . 1 1 9 9 C H5' H 1 4.059 0.005 . 1 . . . . 9 CYT H5' . 25291 1 117 . 1 1 9 9 C H6 H 1 7.868 0.005 . 1 . . . . 9 CYT H6 . 25291 1 118 . 1 1 9 9 C H41 H 1 8.454 0.005 . 1 . . . . 9 CYT NH2A . 25291 1 119 . 1 1 9 9 C H42 H 1 6.976 0.005 . 1 . . . . 9 CYT NH2B . 25291 1 120 . 1 1 9 9 C P P 31 -0.2580 0.05 . 1 . . . . 9 CYT P . 25291 1 121 . 1 1 10 10 C C1' C 13 91.86 0.5 . 1 . . . . 10 CYT C1' . 25291 1 122 . 1 1 10 10 C C2' C 13 76.35 0.5 . 1 . . . . 10 CYT C2' . 25291 1 123 . 1 1 10 10 C C3' C 13 68.44 0.5 . 1 . . . . 10 CYT C3' . 25291 1 124 . 1 1 10 10 C C5 C 13 97.09 0.5 . 1 . . . . 10 CYT C5 . 25291 1 125 . 1 1 10 10 C C6 C 13 140.3 0.5 . 1 . . . . 10 CYT C6 . 25291 1 126 . 1 1 10 10 C H1' H 1 5.691 0.005 . 1 . . . . 10 CYT H1' . 25291 1 127 . 1 1 10 10 C H2' H 1 4.007 0.005 . 1 . . . . 10 CYT H2' . 25291 1 128 . 1 1 10 10 C H3' H 1 4.155 0.005 . 1 . . . . 10 CYT H3' . 25291 1 129 . 1 1 10 10 C H4' H 1 4.516 0.005 . 1 . . . . 10 CYT H4' . 25291 1 130 . 1 1 10 10 C H5 H 1 5.516 0.005 . 1 . . . . 10 CYT H5 . 25291 1 131 . 1 1 10 10 C H6 H 1 7.663 0.005 . 1 . . . . 10 CYT H6 . 25291 1 132 . 1 1 10 10 C H41 H 1 8.267 0.005 . 1 . . . . 10 CYT NH2A . 25291 1 133 . 1 1 10 10 C P P 31 -0.2230 0.05 . 1 . . . . 10 CYT P . 25291 1 stop_ save_