################################### # 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 34858 _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 . _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' . . . 34858 1 2 '2D 1H-1H TOCSY' . . . 34858 1 3 '2D 1H-1H COSY' . . . 34858 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 5.799 0.005 . . . . . . A 1 DC H1' . 34858 1 2 . 1 . 1 1 1 DC H2' H 1 1.652 0.002 . . . . . . A 1 DC H2' . 34858 1 3 . 1 . 1 1 1 DC H2'' H 1 2.398 0.002 . . . . . . A 1 DC H2'' . 34858 1 4 . 1 . 1 1 1 DC H3' H 1 4.578 0.001 . . . . . . A 1 DC H3' . 34858 1 5 . 1 . 1 1 1 DC H4' H 1 3.735 0.001 . . . . . . A 1 DC H4' . 34858 1 6 . 1 . 1 1 1 DC H5 H 1 5.807 0.000 . . . . . . A 1 DC H5 . 34858 1 7 . 1 . 1 1 1 DC H5' H 1 2.564 0.001 . . . . . . A 1 DC H5' . 34858 1 8 . 1 . 1 1 1 DC H5'' H 1 3.128 0.003 . . . . . . A 1 DC H5'' . 34858 1 9 . 1 . 1 1 1 DC H6 H 1 7.474 0.002 . . . . . . A 1 DC H6 . 34858 1 10 . 1 . 1 1 1 DC H41 H 1 7.040 0.002 . . . . . . A 1 DC H41 . 34858 1 11 . 1 . 1 1 1 DC H42 H 1 8.302 0.002 . . . . . . A 1 DC H42 . 34858 1 12 . 1 . 1 2 2 GF2 H1' H 1 6.216 0.001 . . . . . . A 2 GF2 H1' . 34858 1 13 . 1 . 1 2 2 GF2 H2' H 1 5.287 0.000 . . . . . . A 2 GF2 H2' . 34858 1 14 . 1 . 1 2 2 GF2 H3' H 1 5.257 0.006 . . . . . . A 2 GF2 H3' . 34858 1 15 . 1 . 1 2 2 GF2 H4' H 1 4.329 0.001 . . . . . . A 2 GF2 H4' . 34858 1 16 . 1 . 1 2 2 GF2 H5' H 1 4.110 0.000 . . . . . . A 2 GF2 H5' . 34858 1 17 . 1 . 1 2 2 GF2 H5'A H 1 4.172 0.002 . . . . . . A 2 GF2 H5'A . 34858 1 18 . 1 . 1 2 2 GF2 H8 H 1 7.849 0.001 . . . . . . A 2 GF2 H8 . 34858 1 19 . 1 . 1 2 2 GF2 F F 19 -116.621 0.002 . . . . . . A 2 GF2 F . 34858 1 20 . 1 . 1 2 2 GF2 HN1 H 1 13.264 0.002 . . . . . . A 2 GF2 HN1 . 34858 1 21 . 1 . 1 2 2 GF2 HN2 H 1 6.838 0.002 . . . . . . A 2 GF2 HN2 . 34858 1 22 . 1 . 1 2 2 GF2 HN2A H 1 8.415 0.003 . . . . . . A 2 GF2 HN2A . 34858 1 23 . 1 . 1 3 3 DC H1' H 1 5.732 0.003 . . . . . . A 3 DC H1' . 34858 1 24 . 1 . 1 3 3 DC H2' H 1 1.726 0.003 . . . . . . A 3 DC H2' . 34858 1 25 . 1 . 1 3 3 DC H2'' H 1 2.612 0.003 . . . . . . A 3 DC H2'' . 34858 1 26 . 1 . 1 3 3 DC H3' H 1 4.854 0.002 . . . . . . A 3 DC H3' . 34858 1 27 . 1 . 1 3 3 DC H4' H 1 3.877 0.003 . . . . . . A 3 DC H4' . 34858 1 28 . 1 . 1 3 3 DC H5 H 1 5.052 0.001 . . . . . . A 3 DC H5 . 34858 1 29 . 1 . 1 3 3 DC H5' H 1 2.629 0.000 . . . . . . A 3 DC H5' . 34858 1 30 . 1 . 1 3 3 DC H5'' H 1 3.888 0.003 . . . . . . A 3 DC H5'' . 34858 1 31 . 1 . 1 3 3 DC H6 H 1 7.410 0.003 . . . . . . A 3 DC H6 . 34858 1 32 . 1 . 1 3 3 DC H41 H 1 6.607 0.002 . . . . . . A 3 DC H41 . 34858 1 33 . 1 . 1 3 3 DC H42 H 1 8.396 0.005 . . . . . . A 3 DC H42 . 34858 1 34 . 1 . 1 4 4 GF2 H1' H 1 6.246 0.005 . . . . . . A 4 GF2 H1' . 34858 1 35 . 1 . 1 4 4 GF2 H2' H 1 5.309 0.000 . . . . . . A 4 GF2 H2' . 34858 1 36 . 1 . 1 4 4 GF2 H3' H 1 5.235 0.005 . . . . . . A 4 GF2 H3' . 34858 1 37 . 1 . 1 4 4 GF2 H4' H 1 4.327 0.000 . . . . . . A 4 GF2 H4' . 34858 1 38 . 1 . 1 4 4 GF2 H5' H 1 4.156 0.002 . . . . . . A 4 GF2 H5' . 34858 1 39 . 1 . 1 4 4 GF2 H5'A H 1 4.221 0.002 . . . . . . A 4 GF2 H5'A . 34858 1 40 . 1 . 1 4 4 GF2 H8 H 1 7.913 0.001 . . . . . . A 4 GF2 H8 . 34858 1 41 . 1 . 1 4 4 GF2 F F 19 -116.776 0.000 . . . . . . A 4 GF2 F . 34858 1 42 . 1 . 1 4 4 GF2 HN1 H 1 13.264 0.002 . . . . . . A 4 GF2 HN1 . 34858 1 43 . 1 . 1 4 4 GF2 HN2 H 1 6.761 0.003 . . . . . . A 4 GF2 HN2 . 34858 1 44 . 1 . 1 4 4 GF2 HN2A H 1 8.450 0.002 . . . . . . A 4 GF2 HN2A . 34858 1 45 . 1 . 1 5 5 DC H1' H 1 5.882 0.003 . . . . . . A 5 DC H1' . 34858 1 46 . 1 . 1 5 5 DC H2' H 1 1.770 0.006 . . . . . . A 5 DC H2' . 34858 1 47 . 1 . 1 5 5 DC H2'' H 1 2.651 0.005 . . . . . . A 5 DC H2'' . 34858 1 48 . 1 . 1 5 5 DC H3' H 1 4.862 0.003 . . . . . . A 5 DC H3' . 34858 1 49 . 1 . 1 5 5 DC H4' H 1 4.006 0.001 . . . . . . A 5 DC H4' . 34858 1 50 . 1 . 1 5 5 DC H5 H 1 5.173 0.001 . . . . . . A 5 DC H5 . 34858 1 51 . 1 . 1 5 5 DC H5' H 1 2.746 0.002 . . . . . . A 5 DC H5' . 34858 1 52 . 1 . 1 5 5 DC H5'' H 1 3.907 0.003 . . . . . . A 5 DC H5'' . 34858 1 53 . 1 . 1 5 5 DC H6 H 1 7.485 0.002 . . . . . . A 5 DC H6 . 34858 1 54 . 1 . 1 5 5 DC H41 H 1 6.685 0.004 . . . . . . A 5 DC H41 . 34858 1 55 . 1 . 1 5 5 DC H42 H 1 8.548 0.002 . . . . . . A 5 DC H42 . 34858 1 56 . 1 . 1 6 6 GF2 H1' H 1 6.193 0.001 . . . . . . A 6 GF2 H1' . 34858 1 57 . 1 . 1 6 6 GF2 H2' H 1 5.539 0.000 . . . . . . A 6 GF2 H2' . 34858 1 58 . 1 . 1 6 6 GF2 H3' H 1 5.210 0.001 . . . . . . A 6 GF2 H3' . 34858 1 59 . 1 . 1 6 6 GF2 H4' H 1 4.269 0.001 . . . . . . A 6 GF2 H4' . 34858 1 60 . 1 . 1 6 6 GF2 H5' H 1 4.204 0.001 . . . . . . A 6 GF2 H5' . 34858 1 61 . 1 . 1 6 6 GF2 H5'A H 1 4.253 0.000 . . . . . . A 6 GF2 H5'A . 34858 1 62 . 1 . 1 6 6 GF2 H8 H 1 7.876 0.001 . . . . . . A 6 GF2 H8 . 34858 1 63 . 1 . 1 6 6 GF2 F F 19 -121.944 0.001 . . . . . . A 6 GF2 F . 34858 1 64 . 1 . 1 6 6 GF2 HN1 H 1 13.398 0.001 . . . . . . A 6 GF2 HN1 . 34858 1 65 . 2 . 1 1 1 DC H1' H 1 5.799 0.005 . . . . . . B 7 DC H1' . 34858 1 66 . 2 . 1 1 1 DC H2' H 1 1.652 0.002 . . . . . . B 7 DC H2' . 34858 1 67 . 2 . 1 1 1 DC H2'' H 1 2.398 0.002 . . . . . . B 7 DC H2'' . 34858 1 68 . 2 . 1 1 1 DC H3' H 1 4.578 0.001 . . . . . . B 7 DC H3' . 34858 1 69 . 2 . 1 1 1 DC H4' H 1 3.735 0.001 . . . . . . B 7 DC H4' . 34858 1 70 . 2 . 1 1 1 DC H5 H 1 5.807 0.000 . . . . . . B 7 DC H5 . 34858 1 71 . 2 . 1 1 1 DC H5' H 1 2.564 0.001 . . . . . . B 7 DC H5' . 34858 1 72 . 2 . 1 1 1 DC H5'' H 1 3.128 0.003 . . . . . . B 7 DC H5'' . 34858 1 73 . 2 . 1 1 1 DC H6 H 1 7.474 0.002 . . . . . . B 7 DC H6 . 34858 1 74 . 2 . 1 1 1 DC H41 H 1 7.040 0.002 . . . . . . B 7 DC H41 . 34858 1 75 . 2 . 1 1 1 DC H42 H 1 8.302 0.002 . . . . . . B 7 DC H42 . 34858 1 76 . 2 . 1 2 2 GF2 H1' H 1 6.216 0.001 . . . . . . B 8 GF2 H1' . 34858 1 77 . 2 . 1 2 2 GF2 H2' H 1 5.287 0.000 . . . . . . B 8 GF2 H2' . 34858 1 78 . 2 . 1 2 2 GF2 H3' H 1 5.257 0.006 . . . . . . B 8 GF2 H3' . 34858 1 79 . 2 . 1 2 2 GF2 H4' H 1 4.329 0.001 . . . . . . B 8 GF2 H4' . 34858 1 80 . 2 . 1 2 2 GF2 H5' H 1 4.110 0.000 . . . . . . B 8 GF2 H5' . 34858 1 81 . 2 . 1 2 2 GF2 H5'A H 1 4.172 0.002 . . . . . . B 8 GF2 H5'A . 34858 1 82 . 2 . 1 2 2 GF2 H8 H 1 7.849 0.001 . . . . . . B 8 GF2 H8 . 34858 1 83 . 2 . 1 2 2 GF2 F F 19 -116.621 0.002 . . . . . . B 8 GF2 F . 34858 1 84 . 2 . 1 2 2 GF2 HN1 H 1 13.264 0.002 . . . . . . B 8 GF2 HN1 . 34858 1 85 . 2 . 1 2 2 GF2 HN2 H 1 6.838 0.002 . . . . . . B 8 GF2 HN2 . 34858 1 86 . 2 . 1 2 2 GF2 HN2A H 1 8.415 0.003 . . . . . . B 8 GF2 HN2A . 34858 1 87 . 2 . 1 3 3 DC H1' H 1 5.732 0.003 . . . . . . B 9 DC H1' . 34858 1 88 . 2 . 1 3 3 DC H2' H 1 1.726 0.003 . . . . . . B 9 DC H2' . 34858 1 89 . 2 . 1 3 3 DC H2'' H 1 2.612 0.003 . . . . . . B 9 DC H2'' . 34858 1 90 . 2 . 1 3 3 DC H3' H 1 4.854 0.002 . . . . . . B 9 DC H3' . 34858 1 91 . 2 . 1 3 3 DC H4' H 1 3.877 0.003 . . . . . . B 9 DC H4' . 34858 1 92 . 2 . 1 3 3 DC H5 H 1 5.052 0.001 . . . . . . B 9 DC H5 . 34858 1 93 . 2 . 1 3 3 DC H5' H 1 2.629 0.000 . . . . . . B 9 DC H5' . 34858 1 94 . 2 . 1 3 3 DC H5'' H 1 3.888 0.003 . . . . . . B 9 DC H5'' . 34858 1 95 . 2 . 1 3 3 DC H6 H 1 7.410 0.003 . . . . . . B 9 DC H6 . 34858 1 96 . 2 . 1 3 3 DC H41 H 1 6.607 0.002 . . . . . . B 9 DC H41 . 34858 1 97 . 2 . 1 3 3 DC H42 H 1 8.396 0.005 . . . . . . B 9 DC H42 . 34858 1 98 . 2 . 1 4 4 GF2 H1' H 1 6.246 0.005 . . . . . . B 10 GF2 H1' . 34858 1 99 . 2 . 1 4 4 GF2 H2' H 1 5.309 0.000 . . . . . . B 10 GF2 H2' . 34858 1 100 . 2 . 1 4 4 GF2 H3' H 1 5.235 0.005 . . . . . . B 10 GF2 H3' . 34858 1 101 . 2 . 1 4 4 GF2 H4' H 1 4.327 0.000 . . . . . . B 10 GF2 H4' . 34858 1 102 . 2 . 1 4 4 GF2 H5' H 1 4.156 0.002 . . . . . . B 10 GF2 H5' . 34858 1 103 . 2 . 1 4 4 GF2 H5'A H 1 4.221 0.002 . . . . . . B 10 GF2 H5'A . 34858 1 104 . 2 . 1 4 4 GF2 H8 H 1 7.913 0.001 . . . . . . B 10 GF2 H8 . 34858 1 105 . 2 . 1 4 4 GF2 F F 19 -116.776 0.000 . . . . . . B 10 GF2 F . 34858 1 106 . 2 . 1 4 4 GF2 HN1 H 1 13.264 0.002 . . . . . . B 10 GF2 HN1 . 34858 1 107 . 2 . 1 4 4 GF2 HN2 H 1 6.761 0.003 . . . . . . B 10 GF2 HN2 . 34858 1 108 . 2 . 1 4 4 GF2 HN2A H 1 8.450 0.002 . . . . . . B 10 GF2 HN2A . 34858 1 109 . 2 . 1 5 5 DC H1' H 1 5.882 0.003 . . . . . . B 11 DC H1' . 34858 1 110 . 2 . 1 5 5 DC H2' H 1 1.770 0.006 . . . . . . B 11 DC H2' . 34858 1 111 . 2 . 1 5 5 DC H2'' H 1 2.651 0.005 . . . . . . B 11 DC H2'' . 34858 1 112 . 2 . 1 5 5 DC H3' H 1 4.862 0.003 . . . . . . B 11 DC H3' . 34858 1 113 . 2 . 1 5 5 DC H4' H 1 4.006 0.001 . . . . . . B 11 DC H4' . 34858 1 114 . 2 . 1 5 5 DC H5 H 1 5.173 0.001 . . . . . . B 11 DC H5 . 34858 1 115 . 2 . 1 5 5 DC H5' H 1 2.746 0.002 . . . . . . B 11 DC H5' . 34858 1 116 . 2 . 1 5 5 DC H5'' H 1 3.907 0.003 . . . . . . B 11 DC H5'' . 34858 1 117 . 2 . 1 5 5 DC H6 H 1 7.485 0.002 . . . . . . B 11 DC H6 . 34858 1 118 . 2 . 1 5 5 DC H41 H 1 6.685 0.004 . . . . . . B 11 DC H41 . 34858 1 119 . 2 . 1 5 5 DC H42 H 1 8.548 0.002 . . . . . . B 11 DC H42 . 34858 1 120 . 2 . 1 6 6 GF2 H1' H 1 6.193 0.001 . . . . . . B 12 GF2 H1' . 34858 1 121 . 2 . 1 6 6 GF2 H2' H 1 5.539 0.000 . . . . . . B 12 GF2 H2' . 34858 1 122 . 2 . 1 6 6 GF2 H3' H 1 5.210 0.001 . . . . . . B 12 GF2 H3' . 34858 1 123 . 2 . 1 6 6 GF2 H4' H 1 4.269 0.001 . . . . . . B 12 GF2 H4' . 34858 1 124 . 2 . 1 6 6 GF2 H5' H 1 4.204 0.001 . . . . . . B 12 GF2 H5' . 34858 1 125 . 2 . 1 6 6 GF2 H5'A H 1 4.253 0.000 . . . . . . B 12 GF2 H5'A . 34858 1 126 . 2 . 1 6 6 GF2 H8 H 1 7.876 0.001 . . . . . . B 12 GF2 H8 . 34858 1 127 . 2 . 1 6 6 GF2 F F 19 -121.944 0.001 . . . . . . B 12 GF2 F . 34858 1 128 . 2 . 1 6 6 GF2 HN1 H 1 13.398 0.001 . . . . . . B 12 GF2 HN1 . 34858 1 stop_ save_