################################### # 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 30044 _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 0.02 _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' . . . 30044 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 5 $software_5 . . 30044 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 5.76173 0.01 . . . . . . A 1 DC H1' . 30044 1 2 . 1 . 1 1 1 DC H2' H 1 1.974 0.01 . . . . . . A 1 DC H2' . 30044 1 3 . 1 . 1 1 1 DC H2'' H 1 2.40526 0.01 . . . . . . A 1 DC H2'' . 30044 1 4 . 1 . 1 1 1 DC H3' H 1 4.69281 0.01 . . . . . . A 1 DC H3' . 30044 1 5 . 1 . 1 1 1 DC H4' H 1 4.06335 0.01 . . . . . . A 1 DC H4' . 30044 1 6 . 1 . 1 1 1 DC H5 H 1 5.90696 0.01 . . . . . . A 1 DC H5 . 30044 1 7 . 1 . 1 1 1 DC H6 H 1 7.63994 0.01 . . . . . . A 1 DC H6 . 30044 1 8 . 1 . 1 2 2 DG H1' H 1 5.8809 0.01 . . . . . . A 2 DG H1' . 30044 1 9 . 1 . 1 2 2 DG H2' H 1 2.63587 0.01 . . . . . . A 2 DG H2' . 30044 1 10 . 1 . 1 2 2 DG H2'' H 1 2.70271 0.01 . . . . . . A 2 DG H2'' . 30044 1 11 . 1 . 1 2 2 DG H3' H 1 4.95521 0.01 . . . . . . A 2 DG H3' . 30044 1 12 . 1 . 1 2 2 DG H4' H 1 4.33381 0.01 . . . . . . A 2 DG H4' . 30044 1 13 . 1 . 1 2 2 DG H8 H 1 7.94095 0.01 . . . . . . A 2 DG H8 . 30044 1 14 . 1 . 1 3 3 DC H1' H 1 5.58673 0.01 . . . . . . A 3 DC H1' . 30044 1 15 . 1 . 1 3 3 DC H2' H 1 1.84922 0.01 . . . . . . A 3 DC H2' . 30044 1 16 . 1 . 1 3 3 DC H2'' H 1 2.25328 0.01 . . . . . . A 3 DC H2'' . 30044 1 17 . 1 . 1 3 3 DC H3' H 1 4.80982 0.01 . . . . . . A 3 DC H3' . 30044 1 18 . 1 . 1 3 3 DC H4' H 1 4.09554 0.01 . . . . . . A 3 DC H4' . 30044 1 19 . 1 . 1 3 3 DC H5 H 1 5.3978 0.01 . . . . . . A 3 DC H5 . 30044 1 20 . 1 . 1 3 3 DC H6 H 1 7.28338 0.01 . . . . . . A 3 DC H6 . 30044 1 21 . 1 . 1 4 4 DG H1' H 1 5.49947 0.01 . . . . . . A 4 DG H1' . 30044 1 22 . 1 . 1 4 4 DG H2' H 1 2.662 0.01 . . . . . . A 4 DG H2' . 30044 1 23 . 1 . 1 4 4 DG H2'' H 1 2.76677 0.01 . . . . . . A 4 DG H2'' . 30044 1 24 . 1 . 1 4 4 DG H3' H 1 4.98941 0.01 . . . . . . A 4 DG H3' . 30044 1 25 . 1 . 1 4 4 DG H4' H 1 4.32791 0.01 . . . . . . A 4 DG H4' . 30044 1 26 . 1 . 1 4 4 DG H8 H 1 7.8213 0.01 . . . . . . A 4 DG H8 . 30044 1 27 . 1 . 1 5 5 DA H1' H 1 6.00863 0.01 . . . . . . A 5 DA H1' . 30044 1 28 . 1 . 1 5 5 DA H2 H 1 7.24834 0.01 . . . . . . A 5 DA H2 . 30044 1 29 . 1 . 1 5 5 DA H2' H 1 2.67491 0.01 . . . . . . A 5 DA H2' . 30044 1 30 . 1 . 1 5 5 DA H2'' H 1 2.93388 0.01 . . . . . . A 5 DA H2'' . 30044 1 31 . 1 . 1 5 5 DA H3' H 1 5.04725 0.01 . . . . . . A 5 DA H3' . 30044 1 32 . 1 . 1 5 5 DA H4' H 1 4.44495 0.01 . . . . . . A 5 DA H4' . 30044 1 33 . 1 . 1 5 5 DA H8 H 1 8.08715 0.01 . . . . . . A 5 DA H8 . 30044 1 34 . 1 . 1 6 6 DA H1' H 1 6.15182 0.01 . . . . . . A 6 DA H1' . 30044 1 35 . 1 . 1 6 6 DA H2 H 1 7.61986 0.01 . . . . . . A 6 DA H2 . 30044 1 36 . 1 . 1 6 6 DA H2' H 1 2.54415 0.01 . . . . . . A 6 DA H2' . 30044 1 37 . 1 . 1 6 6 DA H2'' H 1 2.92663 0.01 . . . . . . A 6 DA H2'' . 30044 1 38 . 1 . 1 6 6 DA H3' H 1 4.99538 0.01 . . . . . . A 6 DA H3' . 30044 1 39 . 1 . 1 6 6 DA H4' H 1 4.46798 0.01 . . . . . . A 6 DA H4' . 30044 1 40 . 1 . 1 6 6 DA H8 H 1 8.08684 0.01 . . . . . . A 6 DA H8 . 30044 1 41 . 1 . 1 7 7 DT H1' H 1 5.90602 0.01 . . . . . . A 7 DT H1' . 30044 1 42 . 1 . 1 7 7 DT H2' H 1 1.98229 0.01 . . . . . . A 7 DT H2' . 30044 1 43 . 1 . 1 7 7 DT H2'' H 1 2.57482 0.01 . . . . . . A 7 DT H2'' . 30044 1 44 . 1 . 1 7 7 DT H3' H 1 4.80905 0.01 . . . . . . A 7 DT H3' . 30044 1 45 . 1 . 1 7 7 DT H4' H 1 4.2061 0.01 . . . . . . A 7 DT H4' . 30044 1 46 . 1 . 1 7 7 DT H6 H 1 7.10506 0.01 . . . . . . A 7 DT H6 . 30044 1 47 . 1 . 1 7 7 DT H71 H 1 1.26198 0.01 . . . . . . A 7 DT H71 . 30044 1 48 . 1 . 1 7 7 DT H72 H 1 1.26198 0.01 . . . . . . A 7 DT H72 . 30044 1 49 . 1 . 1 7 7 DT H73 H 1 1.26198 0.01 . . . . . . A 7 DT H73 . 30044 1 50 . 1 . 1 8 8 DT H1' H 1 6.11767 0.01 . . . . . . A 8 DT H1' . 30044 1 51 . 1 . 1 8 8 DT H2' H 1 2.19035 0.01 . . . . . . A 8 DT H2' . 30044 1 52 . 1 . 1 8 8 DT H2'' H 1 2.58243 0.01 . . . . . . A 8 DT H2'' . 30044 1 53 . 1 . 1 8 8 DT H3' H 1 4.89838 0.01 . . . . . . A 8 DT H3' . 30044 1 54 . 1 . 1 8 8 DT H4' H 1 4.20072 0.01 . . . . . . A 8 DT H4' . 30044 1 55 . 1 . 1 8 8 DT H6 H 1 7.38009 0.01 . . . . . . A 8 DT H6 . 30044 1 56 . 1 . 1 8 8 DT H71 H 1 1.51695 0.01 . . . . . . A 8 DT H71 . 30044 1 57 . 1 . 1 8 8 DT H72 H 1 1.51695 0.01 . . . . . . A 8 DT H72 . 30044 1 58 . 1 . 1 8 8 DT H73 H 1 1.51695 0.01 . . . . . . A 8 DT H73 . 30044 1 59 . 1 . 1 9 9 DC H1' H 1 6.07597 0.01 . . . . . . A 9 DC H1' . 30044 1 60 . 1 . 1 9 9 DC H2' H 1 1.94879 0.01 . . . . . . A 9 DC H2' . 30044 1 61 . 1 . 1 9 9 DC H2'' H 1 2.64339 0.01 . . . . . . A 9 DC H2'' . 30044 1 62 . 1 . 1 9 9 DC H3' H 1 4.90135 0.01 . . . . . . A 9 DC H3' . 30044 1 63 . 1 . 1 9 9 DC H4' H 1 4.10512 0.01 . . . . . . A 9 DC H4' . 30044 1 64 . 1 . 1 9 9 DC H5 H 1 5.59539 0.01 . . . . . . A 9 DC H5 . 30044 1 65 . 1 . 1 9 9 DC H6 H 1 7.51144 0.01 . . . . . . A 9 DC H6 . 30044 1 66 . 1 . 1 10 10 8OG H1' H 1 5.48947 0.01 . . . . . . A 10 8OG H1' . 30044 1 67 . 1 . 1 10 10 8OG H2' H 1 3.31942 0.01 . . . . . . A 10 8OG H2' . 30044 1 68 . 1 . 1 10 10 8OG H2'' H 1 2.32476 0.01 . . . . . . A 10 8OG H2'' . 30044 1 69 . 1 . 1 10 10 8OG H3' H 1 4.85921 0.01 . . . . . . A 10 8OG H3' . 30044 1 70 . 1 . 1 11 11 DC H1' H 1 5.7736 0.01 . . . . . . A 11 DC H1' . 30044 1 71 . 1 . 1 11 11 DC H2' H 1 1.93588 0.01 . . . . . . A 11 DC H2' . 30044 1 72 . 1 . 1 11 11 DC H2'' H 1 2.3513 0.01 . . . . . . A 11 DC H2'' . 30044 1 73 . 1 . 1 11 11 DC H3' H 1 4.81163 0.01 . . . . . . A 11 DC H3' . 30044 1 74 . 1 . 1 11 11 DC H4' H 1 4.07769 0.01 . . . . . . A 11 DC H4' . 30044 1 75 . 1 . 1 11 11 DC H5 H 1 5.67846 0.01 . . . . . . A 11 DC H5 . 30044 1 76 . 1 . 1 11 11 DC H6 H 1 7.4633 0.01 . . . . . . A 11 DC H6 . 30044 1 77 . 1 . 1 12 12 DG H1' H 1 6.1461 0.01 . . . . . . A 12 DG H1' . 30044 1 78 . 1 . 1 12 12 DG H2' H 1 2.60568 0.01 . . . . . . A 12 DG H2' . 30044 1 79 . 1 . 1 12 12 DG H2'' H 1 2.36221 0.01 . . . . . . A 12 DG H2'' . 30044 1 80 . 1 . 1 12 12 DG H3' H 1 4.66218 0.01 . . . . . . A 12 DG H3' . 30044 1 81 . 1 . 1 12 12 DG H4' H 1 4.15688 0.01 . . . . . . A 12 DG H4' . 30044 1 82 . 2 . 1 1 1 DC H1' H 1 5.76173 0.01 . . . . . . B 13 DC H1' . 30044 1 83 . 2 . 1 1 1 DC H2' H 1 1.974 0.01 . . . . . . B 13 DC H2' . 30044 1 84 . 2 . 1 1 1 DC H2'' H 1 2.40526 0.01 . . . . . . B 13 DC H2'' . 30044 1 85 . 2 . 1 1 1 DC H3' H 1 4.69281 0.01 . . . . . . B 13 DC H3' . 30044 1 86 . 2 . 1 1 1 DC H4' H 1 4.06335 0.01 . . . . . . B 13 DC H4' . 30044 1 87 . 2 . 1 1 1 DC H5 H 1 5.90696 0.01 . . . . . . B 13 DC H5 . 30044 1 88 . 2 . 1 1 1 DC H6 H 1 7.63994 0.01 . . . . . . B 13 DC H6 . 30044 1 89 . 2 . 1 2 2 DG H1' H 1 5.8809 0.01 . . . . . . B 14 DG H1' . 30044 1 90 . 2 . 1 2 2 DG H2' H 1 2.63587 0.01 . . . . . . B 14 DG H2' . 30044 1 91 . 2 . 1 2 2 DG H2'' H 1 2.70271 0.01 . . . . . . B 14 DG H2'' . 30044 1 92 . 2 . 1 2 2 DG H3' H 1 4.95521 0.01 . . . . . . B 14 DG H3' . 30044 1 93 . 2 . 1 2 2 DG H4' H 1 4.33381 0.01 . . . . . . B 14 DG H4' . 30044 1 94 . 2 . 1 2 2 DG H8 H 1 7.94095 0.01 . . . . . . B 14 DG H8 . 30044 1 95 . 2 . 1 3 3 DC H1' H 1 5.58673 0.01 . . . . . . B 15 DC H1' . 30044 1 96 . 2 . 1 3 3 DC H2' H 1 1.84922 0.01 . . . . . . B 15 DC H2' . 30044 1 97 . 2 . 1 3 3 DC H2'' H 1 2.25328 0.01 . . . . . . B 15 DC H2'' . 30044 1 98 . 2 . 1 3 3 DC H3' H 1 4.80982 0.01 . . . . . . B 15 DC H3' . 30044 1 99 . 2 . 1 3 3 DC H4' H 1 4.09554 0.01 . . . . . . B 15 DC H4' . 30044 1 100 . 2 . 1 3 3 DC H5 H 1 5.3978 0.01 . . . . . . B 15 DC H5 . 30044 1 101 . 2 . 1 3 3 DC H6 H 1 7.28338 0.01 . . . . . . B 15 DC H6 . 30044 1 102 . 2 . 1 4 4 DG H1' H 1 5.49947 0.01 . . . . . . B 16 DG H1' . 30044 1 103 . 2 . 1 4 4 DG H2' H 1 2.662 0.01 . . . . . . B 16 DG H2' . 30044 1 104 . 2 . 1 4 4 DG H2'' H 1 2.76677 0.01 . . . . . . B 16 DG H2'' . 30044 1 105 . 2 . 1 4 4 DG H3' H 1 4.98941 0.01 . . . . . . B 16 DG H3' . 30044 1 106 . 2 . 1 4 4 DG H4' H 1 4.32791 0.01 . . . . . . B 16 DG H4' . 30044 1 107 . 2 . 1 4 4 DG H8 H 1 7.8213 0.01 . . . . . . B 16 DG H8 . 30044 1 108 . 2 . 1 5 5 DA H1' H 1 6.00863 0.01 . . . . . . B 17 DA H1' . 30044 1 109 . 2 . 1 5 5 DA H2 H 1 7.24834 0.01 . . . . . . B 17 DA H2 . 30044 1 110 . 2 . 1 5 5 DA H2' H 1 2.67491 0.01 . . . . . . B 17 DA H2' . 30044 1 111 . 2 . 1 5 5 DA H2'' H 1 2.93388 0.01 . . . . . . B 17 DA H2'' . 30044 1 112 . 2 . 1 5 5 DA H3' H 1 5.04725 0.01 . . . . . . B 17 DA H3' . 30044 1 113 . 2 . 1 5 5 DA H4' H 1 4.44495 0.01 . . . . . . B 17 DA H4' . 30044 1 114 . 2 . 1 5 5 DA H8 H 1 8.08715 0.01 . . . . . . B 17 DA H8 . 30044 1 115 . 2 . 1 6 6 DA H1' H 1 6.15182 0.01 . . . . . . B 18 DA H1' . 30044 1 116 . 2 . 1 6 6 DA H2 H 1 7.61986 0.01 . . . . . . B 18 DA H2 . 30044 1 117 . 2 . 1 6 6 DA H2' H 1 2.54415 0.01 . . . . . . B 18 DA H2' . 30044 1 118 . 2 . 1 6 6 DA H2'' H 1 2.92663 0.01 . . . . . . B 18 DA H2'' . 30044 1 119 . 2 . 1 6 6 DA H3' H 1 4.99538 0.01 . . . . . . B 18 DA H3' . 30044 1 120 . 2 . 1 6 6 DA H4' H 1 4.46798 0.01 . . . . . . B 18 DA H4' . 30044 1 121 . 2 . 1 6 6 DA H8 H 1 8.08684 0.01 . . . . . . B 18 DA H8 . 30044 1 122 . 2 . 1 7 7 DT H1' H 1 5.90602 0.01 . . . . . . B 19 DT H1' . 30044 1 123 . 2 . 1 7 7 DT H2' H 1 1.98229 0.01 . . . . . . B 19 DT H2' . 30044 1 124 . 2 . 1 7 7 DT H2'' H 1 2.57482 0.01 . . . . . . B 19 DT H2'' . 30044 1 125 . 2 . 1 7 7 DT H3' H 1 4.80905 0.01 . . . . . . B 19 DT H3' . 30044 1 126 . 2 . 1 7 7 DT H4' H 1 4.2061 0.01 . . . . . . B 19 DT H4' . 30044 1 127 . 2 . 1 7 7 DT H6 H 1 7.10506 0.01 . . . . . . B 19 DT H6 . 30044 1 128 . 2 . 1 7 7 DT H71 H 1 1.26198 0.01 . . . . . . B 19 DT H71 . 30044 1 129 . 2 . 1 7 7 DT H72 H 1 1.26198 0.01 . . . . . . B 19 DT H72 . 30044 1 130 . 2 . 1 7 7 DT H73 H 1 1.26198 0.01 . . . . . . B 19 DT H73 . 30044 1 131 . 2 . 1 8 8 DT H1' H 1 6.11767 0.01 . . . . . . B 20 DT H1' . 30044 1 132 . 2 . 1 8 8 DT H2' H 1 2.19035 0.01 . . . . . . B 20 DT H2' . 30044 1 133 . 2 . 1 8 8 DT H2'' H 1 2.58243 0.01 . . . . . . B 20 DT H2'' . 30044 1 134 . 2 . 1 8 8 DT H3' H 1 4.89838 0.01 . . . . . . B 20 DT H3' . 30044 1 135 . 2 . 1 8 8 DT H4' H 1 4.20072 0.01 . . . . . . B 20 DT H4' . 30044 1 136 . 2 . 1 8 8 DT H6 H 1 7.38009 0.01 . . . . . . B 20 DT H6 . 30044 1 137 . 2 . 1 8 8 DT H71 H 1 1.51695 0.01 . . . . . . B 20 DT H71 . 30044 1 138 . 2 . 1 8 8 DT H72 H 1 1.51695 0.01 . . . . . . B 20 DT H72 . 30044 1 139 . 2 . 1 8 8 DT H73 H 1 1.51695 0.01 . . . . . . B 20 DT H73 . 30044 1 140 . 2 . 1 9 9 DC H1' H 1 6.07597 0.01 . . . . . . B 21 DC H1' . 30044 1 141 . 2 . 1 9 9 DC H2' H 1 1.94879 0.01 . . . . . . B 21 DC H2' . 30044 1 142 . 2 . 1 9 9 DC H2'' H 1 2.64339 0.01 . . . . . . B 21 DC H2'' . 30044 1 143 . 2 . 1 9 9 DC H3' H 1 4.90135 0.01 . . . . . . B 21 DC H3' . 30044 1 144 . 2 . 1 9 9 DC H4' H 1 4.10512 0.01 . . . . . . B 21 DC H4' . 30044 1 145 . 2 . 1 9 9 DC H5 H 1 5.59539 0.01 . . . . . . B 21 DC H5 . 30044 1 146 . 2 . 1 9 9 DC H6 H 1 7.51144 0.01 . . . . . . B 21 DC H6 . 30044 1 147 . 2 . 1 10 10 8OG H1' H 1 5.48947 0.01 . . . . . . B 22 8OG H1' . 30044 1 148 . 2 . 1 10 10 8OG H2' H 1 3.31942 0.01 . . . . . . B 22 8OG H2' . 30044 1 149 . 2 . 1 10 10 8OG H2'' H 1 2.32476 0.01 . . . . . . B 22 8OG H2'' . 30044 1 150 . 2 . 1 10 10 8OG H3' H 1 4.85921 0.01 . . . . . . B 22 8OG H3' . 30044 1 151 . 2 . 1 11 11 DC H1' H 1 5.7736 0.01 . . . . . . B 23 DC H1' . 30044 1 152 . 2 . 1 11 11 DC H2' H 1 1.93588 0.01 . . . . . . B 23 DC H2' . 30044 1 153 . 2 . 1 11 11 DC H2'' H 1 2.3513 0.01 . . . . . . B 23 DC H2'' . 30044 1 154 . 2 . 1 11 11 DC H3' H 1 4.81163 0.01 . . . . . . B 23 DC H3' . 30044 1 155 . 2 . 1 11 11 DC H4' H 1 4.07769 0.01 . . . . . . B 23 DC H4' . 30044 1 156 . 2 . 1 11 11 DC H5 H 1 5.67846 0.01 . . . . . . B 23 DC H5 . 30044 1 157 . 2 . 1 11 11 DC H6 H 1 7.4633 0.01 . . . . . . B 23 DC H6 . 30044 1 158 . 2 . 1 12 12 DG H1' H 1 6.1461 0.01 . . . . . . B 24 DG H1' . 30044 1 159 . 2 . 1 12 12 DG H2' H 1 2.60568 0.01 . . . . . . B 24 DG H2' . 30044 1 160 . 2 . 1 12 12 DG H2'' H 1 2.36221 0.01 . . . . . . B 24 DG H2'' . 30044 1 161 . 2 . 1 12 12 DG H3' H 1 4.66218 0.01 . . . . . . B 24 DG H3' . 30044 1 162 . 2 . 1 12 12 DG H4' H 1 4.15688 0.01 . . . . . . B 24 DG H4' . 30044 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 30044 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label . _Assigned_chem_shift_list.Chem_shift_reference_ID 3 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_3 _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 2 '2D 1H-1H NOESY' . . . 30044 2 5 '2D 1H-31P HETCOR' . . . 30044 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 5 $software_5 . . 30044 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 P P 31 -4.19521 0.02 . . . . . . A 2 DG P . 30044 2 2 . 1 . 1 3 3 DC P P 31 -4.26476 0.02 . . . . . . A 3 DC P . 30044 2 3 . 1 . 1 4 4 DG P P 31 -4.05228 0.02 . . . . . . A 4 DG P . 30044 2 4 . 1 . 1 5 5 DA P P 31 -4.42941 0.02 . . . . . . A 5 DA P . 30044 2 5 . 1 . 1 10 10 8OG P P 31 -4.05504 0.02 . . . . . . A 10 8OG P . 30044 2 6 . 1 . 1 11 11 DC P P 31 -3.69836 0.02 . . . . . . A 11 DC P . 30044 2 7 . 1 . 1 12 12 DG P P 31 -4.10727 0.02 . . . . . . A 12 DG P . 30044 2 8 . 2 . 1 2 2 DG P P 31 -4.19521 0.02 . . . . . . B 14 DG P . 30044 2 9 . 2 . 1 3 3 DC P P 31 -4.26476 0.02 . . . . . . B 15 DC P . 30044 2 10 . 2 . 1 4 4 DG P P 31 -4.05228 0.02 . . . . . . B 16 DG P . 30044 2 11 . 2 . 1 5 5 DA P P 31 -4.42941 0.02 . . . . . . B 17 DA P . 30044 2 12 . 2 . 1 10 10 8OG P P 31 -4.05504 0.02 . . . . . . B 22 8OG P . 30044 2 13 . 2 . 1 11 11 DC P P 31 -3.69836 0.02 . . . . . . B 23 DC P . 30044 2 14 . 2 . 1 12 12 DG P P 31 -4.10727 0.02 . . . . . . B 24 DG P . 30044 2 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 30044 _Assigned_chem_shift_list.ID 3 _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' . . . 30044 3 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 5 $software_5 . . 30044 3 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 13.11250 0.01 . . . . . . A 2 DG H1 . 30044 3 2 . 1 . 1 3 3 DC H41 H 1 8.56230 0.01 . . . . . . A 3 DC H41 . 30044 3 3 . 1 . 1 3 3 DC H42 H 1 7.01205 0.01 . . . . . . A 3 DC H42 . 30044 3 4 . 1 . 1 4 4 DG H1 H 1 12.61819 0.01 . . . . . . A 4 DG H1 . 30044 3 5 . 1 . 1 7 7 DT H3 H 1 13.76187 0.01 . . . . . . A 7 DT H3 . 30044 3 6 . 1 . 1 8 8 DT H3 H 1 13.88188 0.01 . . . . . . A 8 DT H3 . 30044 3 7 . 1 . 1 9 9 DC H41 H 1 8.42664 0.01 . . . . . . A 9 DC H41 . 30044 3 8 . 1 . 1 9 9 DC H42 H 1 6.86255 0.01 . . . . . . A 9 DC H42 . 30044 3 9 . 1 . 1 10 10 8OG H1 H 1 13.06248 0.01 . . . . . . A 10 8OG H1 . 30044 3 10 . 1 . 1 10 10 8OG H7 H 1 10.24085 0.01 . . . . . . A 10 8OG H7 . 30044 3 11 . 1 . 1 11 11 DC H41 H 1 8.42773 0.01 . . . . . . A 11 DC H41 . 30044 3 12 . 1 . 1 11 11 DC H42 H 1 6.49897 0.01 . . . . . . A 11 DC H42 . 30044 3 13 . 2 . 1 2 2 DG H1 H 1 13.11250 0.01 . . . . . . B 14 DG H1 . 30044 3 14 . 2 . 1 3 3 DC H41 H 1 8.56230 0.01 . . . . . . B 15 DC H41 . 30044 3 15 . 2 . 1 3 3 DC H42 H 1 7.01205 0.01 . . . . . . B 15 DC H42 . 30044 3 16 . 2 . 1 4 4 DG H1 H 1 12.61819 0.01 . . . . . . B 16 DG H1 . 30044 3 17 . 2 . 1 7 7 DT H3 H 1 13.76187 0.01 . . . . . . B 19 DT H3 . 30044 3 18 . 2 . 1 8 8 DT H3 H 1 13.88188 0.01 . . . . . . B 20 DT H3 . 30044 3 19 . 2 . 1 9 9 DC H41 H 1 8.42664 0.01 . . . . . . B 21 DC H41 . 30044 3 20 . 2 . 1 9 9 DC H42 H 1 6.86255 0.01 . . . . . . B 21 DC H42 . 30044 3 21 . 2 . 1 10 10 8OG H1 H 1 13.06248 0.01 . . . . . . B 22 8OG H1 . 30044 3 22 . 2 . 1 10 10 8OG H7 H 1 10.24085 0.01 . . . . . . B 22 8OG H7 . 30044 3 23 . 2 . 1 11 11 DC H41 H 1 8.42773 0.01 . . . . . . B 23 DC H41 . 30044 3 24 . 2 . 1 11 11 DC H42 H 1 6.49897 0.01 . . . . . . B 23 DC H42 . 30044 3 stop_ save_