################################### # 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 30148 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.01 _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' . . . 30148 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 2 $software_2 . . 30148 1 3 $software_3 . . 30148 1 4 $software_4 . . 30148 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 DC H1' H 1 5.77425 0.01 . . . . . . A 1 DC H1' . 30148 1 2 . 1 . 1 1 1 DC H2' H 1 2.00073 0.01 . . . . . . A 1 DC H2' . 30148 1 3 . 1 . 1 1 1 DC H2'' H 1 2.4081 0.01 . . . . . . A 1 DC H2'' . 30148 1 4 . 1 . 1 1 1 DC H4' H 1 4.70443 0.01 . . . . . . A 1 DC H4' . 30148 1 5 . 1 . 1 1 1 DC H5 H 1 5.92019 0.01 . . . . . . A 1 DC H5 . 30148 1 6 . 1 . 1 1 1 DC H6 H 1 7.64927 0.01 . . . . . . A 1 DC H6 . 30148 1 7 . 1 . 1 2 2 DG H1' H 1 5.9793 0.01 . . . . . . A 2 DG H1' . 30148 1 8 . 1 . 1 2 2 DG H2' H 1 2.61394 0.01 . . . . . . A 2 DG H2' . 30148 1 9 . 1 . 1 2 2 DG H2'' H 1 2.80457 0.01 . . . . . . A 2 DG H2'' . 30148 1 10 . 1 . 1 2 2 DG H3' H 1 4.97037 0.01 . . . . . . A 2 DG H3' . 30148 1 11 . 1 . 1 2 2 DG H4' H 1 4.34424 0.01 . . . . . . A 2 DG H4' . 30148 1 12 . 1 . 1 2 2 DG H8 H 1 7.95895 0.01 . . . . . . A 2 DG H8 . 30148 1 13 . 1 . 1 3 3 5CM H1' H 1 5.52275 0.01 . . . . . . A 3 5CM H1' . 30148 1 14 . 1 . 1 3 3 5CM H2' H 1 1.80658 0.01 . . . . . . A 3 5CM H2' . 30148 1 15 . 1 . 1 3 3 5CM H2'' H 1 2.19485 0.01 . . . . . . A 3 5CM H2'' . 30148 1 16 . 1 . 1 3 3 5CM H3' H 1 4.96826 0.01 . . . . . . A 3 5CM H3' . 30148 1 17 . 1 . 1 3 3 5CM H4' H 1 4.08396 0.01 . . . . . . A 3 5CM H4' . 30148 1 18 . 1 . 1 3 3 5CM H5A1 H 1 1.57336 0.01 . . . . . . A 3 5CM H5A1 . 30148 1 19 . 1 . 1 3 3 5CM H5A2 H 1 1.57336 0.01 . . . . . . A 3 5CM H5A2 . 30148 1 20 . 1 . 1 3 3 5CM H5A3 H 1 1.57336 0.01 . . . . . . A 3 5CM H5A3 . 30148 1 21 . 1 . 1 3 3 5CM H6 H 1 7.04516 0.01 . . . . . . A 3 5CM H6 . 30148 1 22 . 1 . 1 4 4 DG H1' H 1 5.4122 0.01 . . . . . . A 4 DG H1' . 30148 1 23 . 1 . 1 4 4 DG H2' H 1 2.66673 0.01 . . . . . . A 4 DG H2' . 30148 1 24 . 1 . 1 4 4 DG H2'' H 1 2.7245 0.01 . . . . . . A 4 DG H2'' . 30148 1 25 . 1 . 1 4 4 DG H3' H 1 4.98224 0.01 . . . . . . A 4 DG H3' . 30148 1 26 . 1 . 1 4 4 DG H4' H 1 4.31547 0.01 . . . . . . A 4 DG H4' . 30148 1 27 . 1 . 1 4 4 DG H8 H 1 7.82714 0.01 . . . . . . A 4 DG H8 . 30148 1 28 . 1 . 1 5 5 DA H1' H 1 5.99988 0.01 . . . . . . A 5 DA H1' . 30148 1 29 . 1 . 1 5 5 DA H2 H 1 7.24226 0.01 . . . . . . A 5 DA H2 . 30148 1 30 . 1 . 1 5 5 DA H2' H 1 2.68494 0.01 . . . . . . A 5 DA H2' . 30148 1 31 . 1 . 1 5 5 DA H2'' H 1 2.91963 0.01 . . . . . . A 5 DA H2'' . 30148 1 32 . 1 . 1 5 5 DA H3' H 1 5.05562 0.01 . . . . . . A 5 DA H3' . 30148 1 33 . 1 . 1 5 5 DA H4' H 1 4.44539 0.01 . . . . . . A 5 DA H4' . 30148 1 34 . 1 . 1 5 5 DA H8 H 1 8.10251 0.01 . . . . . . A 5 DA H8 . 30148 1 35 . 1 . 1 6 6 DA H1' H 1 6.1396 0.01 . . . . . . A 6 DA H1' . 30148 1 36 . 1 . 1 6 6 DA H2 H 1 7.60565 0.01 . . . . . . A 6 DA H2 . 30148 1 37 . 1 . 1 6 6 DA H2' H 1 2.55265 0.01 . . . . . . A 6 DA H2' . 30148 1 38 . 1 . 1 6 6 DA H2'' H 1 2.91502 0.01 . . . . . . A 6 DA H2'' . 30148 1 39 . 1 . 1 6 6 DA H3' H 1 4.99617 0.01 . . . . . . A 6 DA H3' . 30148 1 40 . 1 . 1 6 6 DA H4' H 1 4.45402 0.01 . . . . . . A 6 DA H4' . 30148 1 41 . 1 . 1 6 6 DA H8 H 1 8.10019 0.01 . . . . . . A 6 DA H8 . 30148 1 42 . 1 . 1 7 7 DT H1' H 1 5.88983 0.01 . . . . . . A 7 DT H1' . 30148 1 43 . 1 . 1 7 7 DT H2' H 1 1.97267 0.01 . . . . . . A 7 DT H2' . 30148 1 44 . 1 . 1 7 7 DT H2'' H 1 2.55397 0.01 . . . . . . A 7 DT H2'' . 30148 1 45 . 1 . 1 7 7 DT H3' H 1 4.80605 0.01 . . . . . . A 7 DT H3' . 30148 1 46 . 1 . 1 7 7 DT H4' H 1 4.19733 0.01 . . . . . . A 7 DT H4' . 30148 1 47 . 1 . 1 7 7 DT H6 H 1 7.0996 0.01 . . . . . . A 7 DT H6 . 30148 1 48 . 1 . 1 7 7 DT H71 H 1 1.26331 0.01 . . . . . . A 7 DT H71 . 30148 1 49 . 1 . 1 7 7 DT H72 H 1 1.26331 0.01 . . . . . . A 7 DT H72 . 30148 1 50 . 1 . 1 7 7 DT H73 H 1 1.26331 0.01 . . . . . . A 7 DT H73 . 30148 1 51 . 1 . 1 8 8 DT H1' H 1 6.10208 0.01 . . . . . . A 8 DT H1' . 30148 1 52 . 1 . 1 8 8 DT H2' H 1 2.16606 0.01 . . . . . . A 8 DT H2' . 30148 1 53 . 1 . 1 8 8 DT H2'' H 1 2.55939 0.01 . . . . . . A 8 DT H2'' . 30148 1 54 . 1 . 1 8 8 DT H3' H 1 4.89728 0.01 . . . . . . A 8 DT H3' . 30148 1 55 . 1 . 1 8 8 DT H4' H 1 4.20162 0.01 . . . . . . A 8 DT H4' . 30148 1 56 . 1 . 1 8 8 DT H6 H 1 7.37662 0.01 . . . . . . A 8 DT H6 . 30148 1 57 . 1 . 1 8 8 DT H71 H 1 1.52685 0.01 . . . . . . A 8 DT H71 . 30148 1 58 . 1 . 1 8 8 DT H72 H 1 1.52685 0.01 . . . . . . A 8 DT H72 . 30148 1 59 . 1 . 1 8 8 DT H73 H 1 1.52685 0.01 . . . . . . A 8 DT H73 . 30148 1 60 . 1 . 1 9 9 DC H1' H 1 5.66401 0.01 . . . . . . A 9 DC H1' . 30148 1 61 . 1 . 1 9 9 DC H2' H 1 2.05157 0.01 . . . . . . A 9 DC H2' . 30148 1 62 . 1 . 1 9 9 DC H2'' H 1 2.42086 0.01 . . . . . . A 9 DC H2'' . 30148 1 63 . 1 . 1 9 9 DC H3' H 1 4.86898 0.01 . . . . . . A 9 DC H3' . 30148 1 64 . 1 . 1 9 9 DC H5 H 1 5.64226 0.01 . . . . . . A 9 DC H5 . 30148 1 65 . 1 . 1 9 9 DC H6 H 1 7.46479 0.01 . . . . . . A 9 DC H6 . 30148 1 66 . 1 . 1 10 10 DG H1' H 1 5.8406 0.01 . . . . . . A 10 DG H1' . 30148 1 67 . 1 . 1 10 10 DG H2' H 1 2.64364 0.01 . . . . . . A 10 DG H2' . 30148 1 68 . 1 . 1 10 10 DG H2'' H 1 2.68908 0.01 . . . . . . A 10 DG H2'' . 30148 1 69 . 1 . 1 10 10 DG H3' H 1 4.98242 0.01 . . . . . . A 10 DG H3' . 30148 1 70 . 1 . 1 10 10 DG H4' H 1 4.35864 0.01 . . . . . . A 10 DG H4' . 30148 1 71 . 1 . 1 10 10 DG H8 H 1 7.91497 0.01 . . . . . . A 10 DG H8 . 30148 1 72 . 1 . 1 11 11 DC H1' H 1 5.77658 0.01 . . . . . . A 11 DC H1' . 30148 1 73 . 1 . 1 11 11 DC H2' H 1 1.90219 0.01 . . . . . . A 11 DC H2' . 30148 1 74 . 1 . 1 11 11 DC H2'' H 1 2.33562 0.01 . . . . . . A 11 DC H2'' . 30148 1 75 . 1 . 1 11 11 DC H3' H 1 4.81149 0.01 . . . . . . A 11 DC H3' . 30148 1 76 . 1 . 1 11 11 DC H5 H 1 5.40661 0.01 . . . . . . A 11 DC H5 . 30148 1 77 . 1 . 1 11 11 DC H6 H 1 7.32644 0.01 . . . . . . A 11 DC H6 . 30148 1 78 . 1 . 1 12 12 DG H1' H 1 6.1526 0.01 . . . . . . A 12 DG H1' . 30148 1 79 . 1 . 1 12 12 DG H2' H 1 2.60608 0.01 . . . . . . A 12 DG H2' . 30148 1 80 . 1 . 1 12 12 DG H2'' H 1 2.36649 0.01 . . . . . . A 12 DG H2'' . 30148 1 81 . 1 . 1 12 12 DG H3' H 1 4.80956 0.01 . . . . . . A 12 DG H3' . 30148 1 82 . 1 . 1 12 12 DG H4' H 1 4.66727 0.01 . . . . . . A 12 DG H4' . 30148 1 83 . 1 . 1 12 12 DG H8 H 1 7.94093 0.01 . . . . . . A 12 DG H8 . 30148 1 84 . 2 . 1 1 1 DC H1' H 1 5.77425 0.01 . . . . . . B 13 DC H1' . 30148 1 85 . 2 . 1 1 1 DC H2' H 1 2.00073 0.01 . . . . . . B 13 DC H2' . 30148 1 86 . 2 . 1 1 1 DC H2'' H 1 2.4081 0.01 . . . . . . B 13 DC H2'' . 30148 1 87 . 2 . 1 1 1 DC H4' H 1 4.70443 0.01 . . . . . . B 13 DC H4' . 30148 1 88 . 2 . 1 1 1 DC H5 H 1 5.92019 0.01 . . . . . . B 13 DC H5 . 30148 1 89 . 2 . 1 1 1 DC H6 H 1 7.64927 0.01 . . . . . . B 13 DC H6 . 30148 1 90 . 2 . 1 2 2 DG H1' H 1 5.9793 0.01 . . . . . . B 14 DG H1' . 30148 1 91 . 2 . 1 2 2 DG H2' H 1 2.61394 0.01 . . . . . . B 14 DG H2' . 30148 1 92 . 2 . 1 2 2 DG H2'' H 1 2.80457 0.01 . . . . . . B 14 DG H2'' . 30148 1 93 . 2 . 1 2 2 DG H3' H 1 4.97037 0.01 . . . . . . B 14 DG H3' . 30148 1 94 . 2 . 1 2 2 DG H4' H 1 4.34424 0.01 . . . . . . B 14 DG H4' . 30148 1 95 . 2 . 1 2 2 DG H8 H 1 7.95895 0.01 . . . . . . B 14 DG H8 . 30148 1 96 . 2 . 1 3 3 5CM H1' H 1 5.52275 0.01 . . . . . . B 15 5CM H1' . 30148 1 97 . 2 . 1 3 3 5CM H2' H 1 1.80658 0.01 . . . . . . B 15 5CM H2' . 30148 1 98 . 2 . 1 3 3 5CM H2'' H 1 2.19485 0.01 . . . . . . B 15 5CM H2'' . 30148 1 99 . 2 . 1 3 3 5CM H3' H 1 4.96826 0.01 . . . . . . B 15 5CM H3' . 30148 1 100 . 2 . 1 3 3 5CM H4' H 1 4.08396 0.01 . . . . . . B 15 5CM H4' . 30148 1 101 . 2 . 1 3 3 5CM H5A1 H 1 1.57336 0.01 . . . . . . B 15 5CM H5A1 . 30148 1 102 . 2 . 1 3 3 5CM H5A2 H 1 1.57336 0.01 . . . . . . B 15 5CM H5A2 . 30148 1 103 . 2 . 1 3 3 5CM H5A3 H 1 1.57336 0.01 . . . . . . B 15 5CM H5A3 . 30148 1 104 . 2 . 1 3 3 5CM H6 H 1 7.04516 0.01 . . . . . . B 15 5CM H6 . 30148 1 105 . 2 . 1 4 4 DG H1' H 1 5.4122 0.01 . . . . . . B 16 DG H1' . 30148 1 106 . 2 . 1 4 4 DG H2' H 1 2.66673 0.01 . . . . . . B 16 DG H2' . 30148 1 107 . 2 . 1 4 4 DG H2'' H 1 2.7245 0.01 . . . . . . B 16 DG H2'' . 30148 1 108 . 2 . 1 4 4 DG H3' H 1 4.98224 0.01 . . . . . . B 16 DG H3' . 30148 1 109 . 2 . 1 4 4 DG H4' H 1 4.31547 0.01 . . . . . . B 16 DG H4' . 30148 1 110 . 2 . 1 4 4 DG H8 H 1 7.82714 0.01 . . . . . . B 16 DG H8 . 30148 1 111 . 2 . 1 5 5 DA H1' H 1 5.99988 0.01 . . . . . . B 17 DA H1' . 30148 1 112 . 2 . 1 5 5 DA H2 H 1 7.24226 0.01 . . . . . . B 17 DA H2 . 30148 1 113 . 2 . 1 5 5 DA H2' H 1 2.68494 0.01 . . . . . . B 17 DA H2' . 30148 1 114 . 2 . 1 5 5 DA H2'' H 1 2.91963 0.01 . . . . . . B 17 DA H2'' . 30148 1 115 . 2 . 1 5 5 DA H3' H 1 5.05562 0.01 . . . . . . B 17 DA H3' . 30148 1 116 . 2 . 1 5 5 DA H4' H 1 4.44539 0.01 . . . . . . B 17 DA H4' . 30148 1 117 . 2 . 1 5 5 DA H8 H 1 8.10251 0.01 . . . . . . B 17 DA H8 . 30148 1 118 . 2 . 1 6 6 DA H1' H 1 6.1396 0.01 . . . . . . B 18 DA H1' . 30148 1 119 . 2 . 1 6 6 DA H2 H 1 7.60565 0.01 . . . . . . B 18 DA H2 . 30148 1 120 . 2 . 1 6 6 DA H2' H 1 2.55265 0.01 . . . . . . B 18 DA H2' . 30148 1 121 . 2 . 1 6 6 DA H2'' H 1 2.91502 0.01 . . . . . . B 18 DA H2'' . 30148 1 122 . 2 . 1 6 6 DA H3' H 1 4.99617 0.01 . . . . . . B 18 DA H3' . 30148 1 123 . 2 . 1 6 6 DA H4' H 1 4.45402 0.01 . . . . . . B 18 DA H4' . 30148 1 124 . 2 . 1 6 6 DA H8 H 1 8.10019 0.01 . . . . . . B 18 DA H8 . 30148 1 125 . 2 . 1 7 7 DT H1' H 1 5.88983 0.01 . . . . . . B 19 DT H1' . 30148 1 126 . 2 . 1 7 7 DT H2' H 1 1.97267 0.01 . . . . . . B 19 DT H2' . 30148 1 127 . 2 . 1 7 7 DT H2'' H 1 2.55397 0.01 . . . . . . B 19 DT H2'' . 30148 1 128 . 2 . 1 7 7 DT H3' H 1 4.80605 0.01 . . . . . . B 19 DT H3' . 30148 1 129 . 2 . 1 7 7 DT H4' H 1 4.19733 0.01 . . . . . . B 19 DT H4' . 30148 1 130 . 2 . 1 7 7 DT H6 H 1 7.0996 0.01 . . . . . . B 19 DT H6 . 30148 1 131 . 2 . 1 7 7 DT H71 H 1 1.26331 0.01 . . . . . . B 19 DT H71 . 30148 1 132 . 2 . 1 7 7 DT H72 H 1 1.26331 0.01 . . . . . . B 19 DT H72 . 30148 1 133 . 2 . 1 7 7 DT H73 H 1 1.26331 0.01 . . . . . . B 19 DT H73 . 30148 1 134 . 2 . 1 8 8 DT H1' H 1 6.10208 0.01 . . . . . . B 20 DT H1' . 30148 1 135 . 2 . 1 8 8 DT H2' H 1 2.16606 0.01 . . . . . . B 20 DT H2' . 30148 1 136 . 2 . 1 8 8 DT H2'' H 1 2.55939 0.01 . . . . . . B 20 DT H2'' . 30148 1 137 . 2 . 1 8 8 DT H3' H 1 4.89728 0.01 . . . . . . B 20 DT H3' . 30148 1 138 . 2 . 1 8 8 DT H4' H 1 4.20162 0.01 . . . . . . B 20 DT H4' . 30148 1 139 . 2 . 1 8 8 DT H6 H 1 7.37662 0.01 . . . . . . B 20 DT H6 . 30148 1 140 . 2 . 1 8 8 DT H71 H 1 1.52685 0.01 . . . . . . B 20 DT H71 . 30148 1 141 . 2 . 1 8 8 DT H72 H 1 1.52685 0.01 . . . . . . B 20 DT H72 . 30148 1 142 . 2 . 1 8 8 DT H73 H 1 1.52685 0.01 . . . . . . B 20 DT H73 . 30148 1 143 . 2 . 1 9 9 DC H1' H 1 5.66401 0.01 . . . . . . B 21 DC H1' . 30148 1 144 . 2 . 1 9 9 DC H2' H 1 2.05157 0.01 . . . . . . B 21 DC H2' . 30148 1 145 . 2 . 1 9 9 DC H2'' H 1 2.42086 0.01 . . . . . . B 21 DC H2'' . 30148 1 146 . 2 . 1 9 9 DC H3' H 1 4.86898 0.01 . . . . . . B 21 DC H3' . 30148 1 147 . 2 . 1 9 9 DC H5 H 1 5.64226 0.01 . . . . . . B 21 DC H5 . 30148 1 148 . 2 . 1 9 9 DC H6 H 1 7.46479 0.01 . . . . . . B 21 DC H6 . 30148 1 149 . 2 . 1 10 10 DG H1' H 1 5.8406 0.01 . . . . . . B 22 DG H1' . 30148 1 150 . 2 . 1 10 10 DG H2' H 1 2.64364 0.01 . . . . . . B 22 DG H2' . 30148 1 151 . 2 . 1 10 10 DG H2'' H 1 2.68908 0.01 . . . . . . B 22 DG H2'' . 30148 1 152 . 2 . 1 10 10 DG H3' H 1 4.98242 0.01 . . . . . . B 22 DG H3' . 30148 1 153 . 2 . 1 10 10 DG H4' H 1 4.35864 0.01 . . . . . . B 22 DG H4' . 30148 1 154 . 2 . 1 10 10 DG H8 H 1 7.91497 0.01 . . . . . . B 22 DG H8 . 30148 1 155 . 2 . 1 11 11 DC H1' H 1 5.77658 0.01 . . . . . . B 23 DC H1' . 30148 1 156 . 2 . 1 11 11 DC H2' H 1 1.90219 0.01 . . . . . . B 23 DC H2' . 30148 1 157 . 2 . 1 11 11 DC H2'' H 1 2.33562 0.01 . . . . . . B 23 DC H2'' . 30148 1 158 . 2 . 1 11 11 DC H3' H 1 4.81149 0.01 . . . . . . B 23 DC H3' . 30148 1 159 . 2 . 1 11 11 DC H5 H 1 5.40661 0.01 . . . . . . B 23 DC H5 . 30148 1 160 . 2 . 1 11 11 DC H6 H 1 7.32644 0.01 . . . . . . B 23 DC H6 . 30148 1 161 . 2 . 1 12 12 DG H1' H 1 6.1526 0.01 . . . . . . B 24 DG H1' . 30148 1 162 . 2 . 1 12 12 DG H2' H 1 2.60608 0.01 . . . . . . B 24 DG H2' . 30148 1 163 . 2 . 1 12 12 DG H2'' H 1 2.36649 0.01 . . . . . . B 24 DG H2'' . 30148 1 164 . 2 . 1 12 12 DG H3' H 1 4.80956 0.01 . . . . . . B 24 DG H3' . 30148 1 165 . 2 . 1 12 12 DG H4' H 1 4.66727 0.01 . . . . . . B 24 DG H4' . 30148 1 166 . 2 . 1 12 12 DG H8 H 1 7.94093 0.01 . . . . . . B 24 DG H8 . 30148 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 30148 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_2 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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 2 '2D 1H-1H NOESY' . . . 30148 2 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 2 $software_2 . . 30148 2 3 $software_3 . . 30148 2 4 $software_4 . . 30148 2 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 2 2 DG H1 H 1 12.94994 0.01 . . . . . . A 2 DG H1 . 30148 2 2 . 1 . 1 3 3 5CM HN41 H 1 8.47089 0.01 . . . . . . A 3 5CM HN41 . 30148 2 3 . 1 . 1 3 3 5CM HN42 H 1 6.65935 0.01 . . . . . . A 3 5CM HN42 . 30148 2 4 . 1 . 1 4 4 DG H1 H 1 12.65138 0.01 . . . . . . A 4 DG H1 . 30148 2 5 . 1 . 1 5 5 DA H2 H 1 7.15532 0.01 . . . . . . A 5 DA H2 . 30148 2 6 . 1 . 1 6 6 DA H2 H 1 7.58538 0.01 . . . . . . A 6 DA H2 . 30148 2 7 . 1 . 1 7 7 DT H3 H 1 13.72882 0.01 . . . . . . A 7 DT H3 . 30148 2 8 . 1 . 1 8 8 DT H3 H 1 13.81773 0.01 . . . . . . A 8 DT H3 . 30148 2 9 . 1 . 1 9 9 DC H41 H 1 8.44605 0.01 . . . . . . A 9 DC H41 . 30148 2 10 . 1 . 1 9 9 DC H42 H 1 6.85947 0.01 . . . . . . A 9 DC H42 . 30148 2 11 . 1 . 1 10 10 DG H1 H 1 13.06571 0.01 . . . . . . A 10 DG H1 . 30148 2 12 . 1 . 1 11 11 DC H41 H 1 8.69627 0.01 . . . . . . A 11 DC H41 . 30148 2 13 . 1 . 1 11 11 DC H42 H 1 6.18219 0.01 . . . . . . A 11 DC H42 . 30148 2 14 . 2 . 1 2 2 DG H1 H 1 12.94994 0.01 . . . . . . B 14 DG H1 . 30148 2 15 . 2 . 1 3 3 5CM HN41 H 1 8.47089 0.01 . . . . . . B 15 5CM HN41 . 30148 2 16 . 2 . 1 3 3 5CM HN42 H 1 6.65935 0.01 . . . . . . B 15 5CM HN42 . 30148 2 17 . 2 . 1 4 4 DG H1 H 1 12.65138 0.01 . . . . . . B 16 DG H1 . 30148 2 18 . 2 . 1 5 5 DA H2 H 1 7.17829 0.01 . . . . . . B 17 DA H2 . 30148 2 19 . 2 . 1 6 6 DA H2 H 1 7.58455 0.01 . . . . . . B 18 DA H2 . 30148 2 20 . 2 . 1 7 7 DT H3 H 1 13.72882 0.01 . . . . . . B 19 DT H3 . 30148 2 21 . 2 . 1 8 8 DT H3 H 1 13.81773 0.01 . . . . . . B 20 DT H3 . 30148 2 22 . 2 . 1 9 9 DC H41 H 1 8.44605 0.01 . . . . . . B 21 DC H41 . 30148 2 23 . 2 . 1 9 9 DC H42 H 1 6.85947 0.01 . . . . . . B 21 DC H42 . 30148 2 24 . 2 . 1 10 10 DG H1 H 1 13.06571 0.01 . . . . . . B 22 DG H1 . 30148 2 25 . 2 . 1 11 11 DC H41 H 1 8.69627 0.01 . . . . . . B 23 DC H41 . 30148 2 26 . 2 . 1 11 11 DC H42 H 1 6.18219 0.01 . . . . . . B 23 DC H42 . 30148 2 stop_ save_