################################### # 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 34623 _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' . . . 34623 1 2 '2D DQF-COSY' . . . 34623 1 3 '2D 1H-1H TOCSY' . . . 34623 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 H2' H 1 1.991 0.004 . . . . . . A 1 DC H2' . 34623 1 2 . 1 . 1 1 1 DC H2'' H 1 2.429 0.004 . . . . . . A 1 DC H2'' . 34623 1 3 . 1 . 1 1 1 DC H3' H 1 4.713 0.003 . . . . . . A 1 DC H3' . 34623 1 4 . 1 . 1 1 1 DC H4' H 1 4.074 0.003 . . . . . . A 1 DC H4' . 34623 1 5 . 1 . 1 1 1 DC H5 H 1 5.916 0.003 . . . . . . A 1 DC H5 . 34623 1 6 . 1 . 1 1 1 DC H6 H 1 7.644 0.003 . . . . . . A 1 DC H6 . 34623 1 7 . 1 . 1 1 1 DC H41 H 1 7.167 0.014 . . . . . . A 1 DC H41 . 34623 1 8 . 1 . 1 1 1 DC H42 H 1 8.201 0.009 . . . . . . A 1 DC H42 . 34623 1 9 . 1 . 1 2 2 DG H1 H 1 13.09 0.083 . . . . . . A 2 DG H1 . 34623 1 10 . 1 . 1 2 2 DG H1' H 1 5.918 0.004 . . . . . . A 2 DG H1' . 34623 1 11 . 1 . 1 2 2 DG H2' H 1 2.687 0.006 . . . . . . A 2 DG H2' . 34623 1 12 . 1 . 1 2 2 DG H2'' H 1 2.760 0.007 . . . . . . A 2 DG H2'' . 34623 1 13 . 1 . 1 2 2 DG H3' H 1 4.985 0.003 . . . . . . A 2 DG H3' . 34623 1 14 . 1 . 1 2 2 DG H4' H 1 4.371 0.127 . . . . . . A 2 DG H4' . 34623 1 15 . 1 . 1 2 2 DG H5' H 1 4.099 0.000 . . . . . . A 2 DG H5' . 34623 1 16 . 1 . 1 2 2 DG H5'' H 1 4.026 0.052 . . . . . . A 2 DG H5'' . 34623 1 17 . 1 . 1 2 2 DG H8 H 1 7.968 0.003 . . . . . . A 2 DG H8 . 34623 1 18 . 1 . 1 3 3 DC H1' H 1 5.714 0.003 . . . . . . A 3 DC H1' . 34623 1 19 . 1 . 1 3 3 DC H2' H 1 2.101 0.002 . . . . . . A 3 DC H2' . 34623 1 20 . 1 . 1 3 3 DC H2'' H 1 2.440 0.002 . . . . . . A 3 DC H2'' . 34623 1 21 . 1 . 1 3 3 DC H3' H 1 4.861 0.001 . . . . . . A 3 DC H3' . 34623 1 22 . 1 . 1 3 3 DC H4' H 1 4.208 0.002 . . . . . . A 3 DC H4' . 34623 1 23 . 1 . 1 3 3 DC H5 H 1 5.395 0.005 . . . . . . A 3 DC H5 . 34623 1 24 . 1 . 1 3 3 DC H5' H 1 4.144 0.008 . . . . . . A 3 DC H5' . 34623 1 25 . 1 . 1 3 3 DC H5'' H 1 4.082 0.004 . . . . . . A 3 DC H5'' . 34623 1 26 . 1 . 1 3 3 DC H6 H 1 7.354 0.003 . . . . . . A 3 DC H6 . 34623 1 27 . 1 . 1 3 3 DC H41 H 1 6.548 0.004 . . . . . . A 3 DC H41 . 34623 1 28 . 1 . 1 3 3 DC H42 H 1 8.366 0.004 . . . . . . A 3 DC H42 . 34623 1 29 . 1 . 1 4 4 DG H1 H 1 12.90 0.003 . . . . . . A 4 DG H1 . 34623 1 30 . 1 . 1 4 4 DG H1' H 1 5.989 0.003 . . . . . . A 4 DG H1' . 34623 1 31 . 1 . 1 4 4 DG H2' H 1 2.656 0.009 . . . . . . A 4 DG H2' . 34623 1 32 . 1 . 1 4 4 DG H2'' H 1 2.793 0.004 . . . . . . A 4 DG H2'' . 34623 1 33 . 1 . 1 4 4 DG H3' H 1 4.985 0.004 . . . . . . A 4 DG H3' . 34623 1 34 . 1 . 1 4 4 DG H4' H 1 4.391 0.001 . . . . . . A 4 DG H4' . 34623 1 35 . 1 . 1 4 4 DG H5' H 1 4.204 0.003 . . . . . . A 4 DG H5' . 34623 1 36 . 1 . 1 4 4 DG H5'' H 1 4.078 0.003 . . . . . . A 4 DG H5'' . 34623 1 37 . 1 . 1 4 4 DG H8 H 1 7.918 0.002 . . . . . . A 4 DG H8 . 34623 1 38 . 1 . 1 5 5 DT H1' H 1 5.999 0.006 . . . . . . A 5 DT H1' . 34623 1 39 . 1 . 1 5 5 DT H2' H 1 1.927 0.004 . . . . . . A 5 DT H2' . 34623 1 40 . 1 . 1 5 5 DT H2'' H 1 2.458 0.004 . . . . . . A 5 DT H2'' . 34623 1 41 . 1 . 1 5 5 DT H3 H 1 13.83 0.003 . . . . . . A 5 DT H3 . 34623 1 42 . 1 . 1 5 5 DT H3' H 1 4.846 0.003 . . . . . . A 5 DT H3' . 34623 1 43 . 1 . 1 5 5 DT H4' H 1 4.223 0.006 . . . . . . A 5 DT H4' . 34623 1 44 . 1 . 1 5 5 DT H6 H 1 7.184 0.003 . . . . . . A 5 DT H6 . 34623 1 45 . 1 . 1 5 5 DT H71 H 1 1.447 0.123 . . . . . . A 5 DT M7 . 34623 1 46 . 1 . 1 5 5 DT H72 H 1 1.447 0.123 . . . . . . A 5 DT M7 . 34623 1 47 . 1 . 1 5 5 DT H73 H 1 1.447 0.123 . . . . . . A 5 DT M7 . 34623 1 48 . 1 . 1 6 6 5HC H1' H 1 5.473 0.011 . . . . . . A 6 5HC H1' . 34623 1 49 . 1 . 1 6 6 5HC H2' H 1 2.014 0.002 . . . . . . A 6 5HC H2' . 34623 1 50 . 1 . 1 6 6 5HC H2'' H 1 2.334 0.006 . . . . . . A 6 5HC H2'' . 34623 1 51 . 1 . 1 6 6 5HC H3' H 1 4.824 0.011 . . . . . . A 6 5HC H3' . 34623 1 52 . 1 . 1 6 6 5HC H5M1 H 1 4.224 0.001 . . . . . . A 6 5HC H5M1 . 34623 1 53 . 1 . 1 6 6 5HC H5M2 H 1 4.075 0.015 . . . . . . A 6 5HC H5M2 . 34623 1 54 . 1 . 1 6 6 5HC H6 H 1 7.449 0.004 . . . . . . A 6 5HC H6 . 34623 1 55 . 1 . 1 6 6 5HC HN41 H 1 6.607 0.003 . . . . . . A 6 5HC HN41 . 34623 1 56 . 1 . 1 6 6 5HC HN42 H 1 8.817 0.007 . . . . . . A 6 5HC HN42 . 34623 1 57 . 1 . 1 7 7 DG H1 H 1 12.688 0.009 . . . . . . A 7 DG H1 . 34623 1 58 . 1 . 1 7 7 DG H1' H 1 5.501 0.003 . . . . . . A 7 DG H1' . 34623 1 59 . 1 . 1 7 7 DG H2' H 1 2.774 0.002 . . . . . . A 7 DG H2' . 34623 1 60 . 1 . 1 7 7 DG H2'' H 1 2.688 0.007 . . . . . . A 7 DG H2'' . 34623 1 61 . 1 . 1 7 7 DG H3' H 1 5.005 0.003 . . . . . . A 7 DG H3' . 34623 1 62 . 1 . 1 7 7 DG H4' H 1 4.338 0.007 . . . . . . A 7 DG H4' . 34623 1 63 . 1 . 1 7 7 DG H8 H 1 7.925 0.005 . . . . . . A 7 DG H8 . 34623 1 64 . 1 . 1 8 8 DA H1' H 1 6.181 0.004 . . . . . . A 8 DA H1' . 34623 1 65 . 1 . 1 8 8 DA H2 H 1 7.804 0.000 . . . . . . A 8 DA H2 . 34623 1 66 . 1 . 1 8 8 DA H2' H 1 2.657 0.004 . . . . . . A 8 DA H2' . 34623 1 67 . 1 . 1 8 8 DA H2'' H 1 2.882 0.004 . . . . . . A 8 DA H2'' . 34623 1 68 . 1 . 1 8 8 DA H3' H 1 5.032 0.004 . . . . . . A 8 DA H3' . 34623 1 69 . 1 . 1 8 8 DA H4' H 1 4.448 0.003 . . . . . . A 8 DA H4' . 34623 1 70 . 1 . 1 8 8 DA H5' H 1 4.207 0.010 . . . . . . A 8 DA H5' . 34623 1 71 . 1 . 1 8 8 DA H5'' H 1 4.137 0.013 . . . . . . A 8 DA H5'' . 34623 1 72 . 1 . 1 8 8 DA H8 H 1 8.181 0.002 . . . . . . A 8 DA H8 . 34623 1 73 . 1 . 1 9 9 DC H1' H 1 5.546 0.009 . . . . . . A 9 DC H1' . 34623 1 74 . 1 . 1 9 9 DC H2' H 1 1.907 0.011 . . . . . . A 9 DC H2' . 34623 1 75 . 1 . 1 9 9 DC H2'' H 1 2.294 0.009 . . . . . . A 9 DC H2'' . 34623 1 76 . 1 . 1 9 9 DC H3' H 1 4.826 0.013 . . . . . . A 9 DC H3' . 34623 1 77 . 1 . 1 9 9 DC H5 H 1 5.214 0.003 . . . . . . A 9 DC H5 . 34623 1 78 . 1 . 1 9 9 DC H6 H 1 7.184 0.002 . . . . . . A 9 DC H6 . 34623 1 79 . 1 . 1 9 9 DC H41 H 1 6.592 0.005 . . . . . . A 9 DC H41 . 34623 1 80 . 1 . 1 9 9 DC H42 H 1 8.176 0.006 . . . . . . A 9 DC H42 . 34623 1 81 . 1 . 1 10 10 DG H1 H 1 12.96 0.001 . . . . . . A 10 DG H1 . 34623 1 82 . 1 . 1 10 10 DG H1' H 1 5.842 0.004 . . . . . . A 10 DG H1' . 34623 1 83 . 1 . 1 10 10 DG H2' H 1 2.604 0.032 . . . . . . A 10 DG H2' . 34623 1 84 . 1 . 1 10 10 DG H2'' H 1 2.686 0.004 . . . . . . A 10 DG H2'' . 34623 1 85 . 1 . 1 10 10 DG H3' H 1 4.953 0.003 . . . . . . A 10 DG H3' . 34623 1 86 . 1 . 1 10 10 DG H4' H 1 4.333 0.003 . . . . . . A 10 DG H4' . 34623 1 87 . 1 . 1 10 10 DG H5' H 1 4.110 0.032 . . . . . . A 10 DG H5' . 34623 1 88 . 1 . 1 10 10 DG H5'' H 1 4.017 0.038 . . . . . . A 10 DG H5'' . 34623 1 89 . 1 . 1 10 10 DG H8 H 1 7.842 0.003 . . . . . . A 10 DG H8 . 34623 1 90 . 1 . 1 11 11 DC H1' H 1 5.743 0.015 . . . . . . A 11 DC H1' . 34623 1 91 . 1 . 1 11 11 DC H2' H 1 1.910 0.013 . . . . . . A 11 DC H2' . 34623 1 92 . 1 . 1 11 11 DC H2'' H 1 2.337 0.006 . . . . . . A 11 DC H2'' . 34623 1 93 . 1 . 1 11 11 DC H3' H 1 4.964 0.056 . . . . . . A 11 DC H3' . 34623 1 94 . 1 . 1 11 11 DC H4' H 1 4.135 0.037 . . . . . . A 11 DC H4' . 34623 1 95 . 1 . 1 11 11 DC H5 H 1 5.420 0.006 . . . . . . A 11 DC H5 . 34623 1 96 . 1 . 1 11 11 DC H6 H 1 7.314 0.004 . . . . . . A 11 DC H6 . 34623 1 97 . 1 . 1 11 11 DC H41 H 1 6.702 0.008 . . . . . . A 11 DC H41 . 34623 1 98 . 1 . 1 11 11 DC H42 H 1 8.493 0.004 . . . . . . A 11 DC H42 . 34623 1 99 . 1 . 1 12 12 DG H1 H 1 13.11 0.000 . . . . . . A 12 DG H1 . 34623 1 100 . 1 . 1 12 12 DG H1' H 1 6.161 0.004 . . . . . . A 12 DG H1' . 34623 1 101 . 1 . 1 12 12 DG H2' H 1 2.567 0.092 . . . . . . A 12 DG H2' . 34623 1 102 . 1 . 1 12 12 DG H2'' H 1 2.320 0.104 . . . . . . A 12 DG H2'' . 34623 1 103 . 1 . 1 12 12 DG H3' H 1 4.674 0.005 . . . . . . A 12 DG H3' . 34623 1 104 . 1 . 1 12 12 DG H4' H 1 4.075 0.005 . . . . . . A 12 DG H4' . 34623 1 105 . 1 . 1 12 12 DG H8 H 1 7.935 0.005 . . . . . . A 12 DG H8 . 34623 1 stop_ save_