################################### # 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 51032 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_list_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 $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 2 '2D 1H-1H TOCSY' . . . 51032 1 3 '2D 1H-1H NOESY' . . . 51032 1 4 '2D 1H-13C HSQC aromatic' . . . 51032 1 6 '2D 1H-13C HSQC anomeric' . . . 51032 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 . . 51032 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 DG H1' H 1 5.6415 0.0 . 1 . . . . . 1 DG H1' . 51032 1 2 . 1 . 1 1 1 DG H3' H 1 4.8033 0.0 . 1 . . . . . 1 DG H3' . 51032 1 3 . 1 . 1 1 1 DG H8 H 1 7.8246 0.0 . 1 . . . . . 1 DG H8 . 51032 1 4 . 1 . 1 1 1 DG C8 C 13 139.0064 0.0 . 1 . . . . . 1 DG C8 . 51032 1 5 . 1 . 1 2 2 DG H1' H 1 5.6384 0.0 . 1 . . . . . 2 DG H1' . 51032 1 6 . 1 . 1 2 2 DG H3' H 1 5.0151 0.0 . 1 . . . . . 2 DG H3' . 51032 1 7 . 1 . 1 2 2 DG H8 H 1 7.8391 0.0 . 1 . . . . . 2 DG H8 . 51032 1 8 . 1 . 1 2 2 DG C8 C 13 138.0339 0.0 . 1 . . . . . 2 DG C8 . 51032 1 9 . 1 . 1 3 3 DA H1' H 1 6.2876 0.0 . 1 . . . . . 3 DA H1' . 51032 1 10 . 1 . 1 3 3 DA H3' H 1 5.0309 0.0 . 1 . . . . . 3 DA H3' . 51032 1 11 . 1 . 1 3 3 DA H8 H 1 8.2205 0.0 . 1 . . . . . 3 DA H8 . 51032 1 12 . 1 . 1 3 3 DA C1' C 13 85.13 0.0 . 1 . . . . . 3 DA C1' . 51032 1 13 . 1 . 1 3 3 DA C8 C 13 141.3044 0.0 . 1 . . . . . 3 DA C8 . 51032 1 14 . 1 . 1 4 4 DT H1' H 1 5.7795 0.0 . 1 . . . . . 4 DT H1' . 51032 1 15 . 1 . 1 4 4 DT H3' H 1 4.8716 0.0 . 1 . . . . . 4 DT H3' . 51032 1 16 . 1 . 1 4 4 DT H6 H 1 7.0797 0.0 . 1 . . . . . 4 DT H6 . 51032 1 17 . 1 . 1 4 4 DT H71 H 1 1.3882 0.0 . 1 . . . . . 4 DT H71 . 51032 1 18 . 1 . 1 4 4 DT H72 H 1 1.3882 0.0 . 1 . . . . . 4 DT H72 . 51032 1 19 . 1 . 1 4 4 DT H73 H 1 1.3882 0.0 . 1 . . . . . 4 DT H73 . 51032 1 20 . 1 . 1 4 4 DT C1' C 13 84.889 0.0 . 1 . . . . . 4 DT C1' . 51032 1 21 . 1 . 1 4 4 DT C6 C 13 138.0866 0.0 . 1 . . . . . 4 DT C6 . 51032 1 22 . 1 . 1 5 5 DG H1' H 1 5.9179 0.0 . 1 . . . . . 5 DG H1' . 51032 1 23 . 1 . 1 5 5 DG H3' H 1 4.8959 0.0 . 1 . . . . . 5 DG H3' . 51032 1 24 . 1 . 1 5 5 DG H8 H 1 7.7352 0.0 . 1 . . . . . 5 DG H8 . 51032 1 25 . 1 . 1 5 5 DG C1' C 13 84.8158 0.0 . 1 . . . . . 5 DG C1' . 51032 1 26 . 1 . 1 5 5 DG C8 C 13 138.2284 0.0 . 1 . . . . . 5 DG C8 . 51032 1 27 . 1 . 1 6 6 DT H1' H 1 5.7528 0.0 . 1 . . . . . 6 DT H1' . 51032 1 28 . 1 . 1 6 6 DT H3' H 1 4.8846 0.0 . 1 . . . . . 6 DT H3' . 51032 1 29 . 1 . 1 6 6 DT H6 H 1 7.2142 0.0 . 1 . . . . . 6 DT H6 . 51032 1 30 . 1 . 1 6 6 DT H71 H 1 1.3528 0.0 . 1 . . . . . 6 DT H71 . 51032 1 31 . 1 . 1 6 6 DT H72 H 1 1.3528 0.0 . 1 . . . . . 6 DT H72 . 51032 1 32 . 1 . 1 6 6 DT H73 H 1 1.3528 0.0 . 1 . . . . . 6 DT H73 . 51032 1 33 . 1 . 1 6 6 DT C1' C 13 85.4041 0.0 . 1 . . . . . 6 DT C1' . 51032 1 34 . 1 . 1 6 6 DT C6 C 13 138.58 0.0 . 1 . . . . . 6 DT C6 . 51032 1 35 . 1 . 1 7 7 DA H1' H 1 6.2342 0.0 . 1 . . . . . 7 DA H1' . 51032 1 36 . 1 . 1 7 7 DA H3' H 1 4.9997 0.0 . 1 . . . . . 7 DA H3' . 51032 1 37 . 1 . 1 7 7 DA H8 H 1 8.2801 0.0 . 1 . . . . . 7 DA H8 . 51032 1 38 . 1 . 1 7 7 DA C1' C 13 85.139 0.0 . 1 . . . . . 7 DA C1' . 51032 1 39 . 1 . 1 7 7 DA C8 C 13 141.9598 0.0 . 1 . . . . . 7 DA C8 . 51032 1 40 . 1 . 1 8 8 DT H1' H 1 5.7352 0.0 . 1 . . . . . 8 DT H1' . 51032 1 41 . 1 . 1 8 8 DT H3' H 1 4.8483 0.0 . 1 . . . . . 8 DT H3' . 51032 1 42 . 1 . 1 8 8 DT H6 H 1 7.0923 0.0 . 1 . . . . . 8 DT H6 . 51032 1 43 . 1 . 1 8 8 DT H71 H 1 1.396 0.0 . 1 . . . . . 8 DT H71 . 51032 1 44 . 1 . 1 8 8 DT H72 H 1 1.396 0.0 . 1 . . . . . 8 DT H72 . 51032 1 45 . 1 . 1 8 8 DT H73 H 1 1.396 0.0 . 1 . . . . . 8 DT H73 . 51032 1 46 . 1 . 1 8 8 DT C1' C 13 85.039 0.0 . 1 . . . . . 8 DT C1' . 51032 1 47 . 1 . 1 8 8 DT C6 C 13 138.246 0.0 . 1 . . . . . 8 DT C6 . 51032 1 48 . 1 . 1 9 9 DG H1' H 1 5.9119 0.0 . 1 . . . . . 9 DG H1' . 51032 1 49 . 1 . 1 9 9 DG H3' H 1 4.9559 0.0 . 1 . . . . . 9 DG H3' . 51032 1 50 . 1 . 1 9 9 DG H8 H 1 7.8503 0.0 . 1 . . . . . 9 DG H8 . 51032 1 51 . 1 . 1 9 9 DG C1' C 13 84.5987 0.0 . 1 . . . . . 9 DG C1' . 51032 1 52 . 1 . 1 9 9 DG C8 C 13 138.2934 0.0 . 1 . . . . . 9 DG C8 . 51032 1 53 . 1 . 1 10 10 DC H1' H 1 6.1901 0.0 . 1 . . . . . 10 DC H1' . 51032 1 54 . 1 . 1 10 10 DC H5 H 1 5.4654 0.0 . 1 . . . . . 10 DC H5 . 51032 1 55 . 1 . 1 10 10 DC H6 H 1 7.4658 0.0 . 1 . . . . . 10 DC H6 . 51032 1 56 . 1 . 1 10 10 DC C1' C 13 86.6944 0.0 . 1 . . . . . 10 DC C1' . 51032 1 57 . 1 . 1 10 10 DC C6 C 13 143.3306 0.0 . 1 . . . . . 10 DC C6 . 51032 1 58 . 2 . 2 1 1 DG H1' H 1 5.9791 0.0 . 1 . . . . . 1 DG H1' . 51032 1 59 . 2 . 2 1 1 DG H3' H 1 4.8368 0.0 . 1 . . . . . 1 DG H3' . 51032 1 60 . 2 . 2 1 1 DG H8 H 1 7.9544 0.0 . 1 . . . . . 1 DG H8 . 51032 1 61 . 2 . 2 1 1 DG C1' C 13 85.2622 0.0 . 1 . . . . . 1 DG C1' . 51032 1 62 . 2 . 2 1 1 DG C8 C 13 138.8093 0.0 . 1 . . . . . 1 DG C8 . 51032 1 63 . 2 . 2 2 2 DC H1' H 1 5.6816 0.0 . 1 . . . . . 2 DC H1' . 51032 1 64 . 2 . 2 2 2 DC H3' H 1 4.8746 0.0 . 1 . . . . . 2 DC H3' . 51032 1 65 . 2 . 2 2 2 DC H5 H 1 5.445 0.0 . 1 . . . . . 2 DC H5 . 51032 1 66 . 2 . 2 2 2 DC H6 H 1 7.4621 0.0 . 1 . . . . . 2 DC H6 . 51032 1 67 . 2 . 2 2 2 DC C1' C 13 86.4134 0.0 . 1 . . . . . 2 DC C1' . 51032 1 68 . 2 . 2 2 2 DC C6 C 13 142.9163 0.0 . 1 . . . . . 2 DC C6 . 51032 1 69 . 2 . 2 3 3 DA H1' H 1 6.2659 0.0 . 1 . . . . . 3 DA H1' . 51032 1 70 . 2 . 2 3 3 DA H3' H 1 5.029 0.0 . 1 . . . . . 3 DA H3' . 51032 1 71 . 2 . 2 3 3 DA H8 H 1 8.3336 0.0 . 1 . . . . . 3 DA H8 . 51032 1 72 . 2 . 2 3 3 DA C1' C 13 85.2101 0.0 . 1 . . . . . 3 DA C1' . 51032 1 73 . 2 . 2 3 3 DA C8 C 13 141.8444 0.0 . 1 . . . . . 3 DA C8 . 51032 1 74 . 2 . 2 4 4 DT H1' H 1 5.6277 0.0 . 1 . . . . . 4 DT H1' . 51032 1 75 . 2 . 2 4 4 DT H3' H 1 4.8571 0.0 . 1 . . . . . 4 DT H3' . 51032 1 76 . 2 . 2 4 4 DT H6 H 1 7.1347 0.0 . 1 . . . . . 4 DT H6 . 51032 1 77 . 2 . 2 4 4 DT H71 H 1 1.4774 0.0 . 1 . . . . . 4 DT H71 . 51032 1 78 . 2 . 2 4 4 DT H72 H 1 1.4774 0.0 . 1 . . . . . 4 DT H72 . 51032 1 79 . 2 . 2 4 4 DT H73 H 1 1.4774 0.0 . 1 . . . . . 4 DT H73 . 51032 1 80 . 2 . 2 4 4 DT C1' C 13 84.8128 0.0 . 1 . . . . . 4 DT C1' . 51032 1 81 . 2 . 2 4 4 DT C6 C 13 138.349 0.0 . 1 . . . . . 4 DT C6 . 51032 1 82 . 2 . 2 5 5 DA H1' H 1 6.1462 0.0 . 1 . . . . . 5 DA H1' . 51032 1 83 . 2 . 2 5 5 DA H3' H 1 5.0011 0.0 . 1 . . . . . 5 DA H3' . 51032 1 84 . 2 . 2 5 5 DA H8 H 1 8.1997 0.0 . 1 . . . . . 5 DA H8 . 51032 1 85 . 2 . 2 5 5 DA C1' C 13 84.9222 0.0 . 1 . . . . . 5 DA C1' . 51032 1 86 . 2 . 2 5 5 DA C8 C 13 141.6981 0.0 . 1 . . . . . 5 DA C8 . 51032 1 87 . 2 . 2 6 6 DC H1' H 1 5.5253 0.0 . 1 . . . . . 6 DC H1' . 51032 1 88 . 2 . 2 6 6 DC H3' H 1 4.7838 0.0 . 1 . . . . . 6 DC H3' . 51032 1 89 . 2 . 2 6 6 DC H5 H 1 5.2624 0.0 . 1 . . . . . 6 DC H5 . 51032 1 90 . 2 . 2 6 6 DC H6 H 1 7.2592 0.0 . 1 . . . . . 6 DC H6 . 51032 1 91 . 2 . 2 6 6 DC C1' C 13 85.9988 0.0 . 1 . . . . . 6 DC C1' . 51032 1 92 . 2 . 2 6 6 DC C6 C 13 142.2317 0.0 . 1 . . . . . 6 DC C6 . 51032 1 93 . 2 . 2 7 7 DA H1' H 1 6.1846 0.0 . 1 . . . . . 7 DA H1' . 51032 1 94 . 2 . 2 7 7 DA H3' H 1 4.9496 0.0 . 1 . . . . . 7 DA H3' . 51032 1 95 . 2 . 2 7 7 DA H8 H 1 8.1666 0.0 . 1 . . . . . 7 DA H8 . 51032 1 96 . 2 . 2 7 7 DA C1' C 13 85.5459 0.0 . 1 . . . . . 7 DA C1' . 51032 1 97 . 2 . 2 7 7 DA C8 C 13 141.5598 0.0 . 1 . . . . . 7 DA C8 . 51032 1 98 . 2 . 2 8 8 DT H1' H 1 5.942 0.0 . 1 . . . . . 8 DT H1' . 51032 1 99 . 2 . 2 8 8 DT H3' H 1 4.8435 0.0 . 1 . . . . . 8 DT H3' . 51032 1 100 . 2 . 2 8 8 DT H6 H 1 7.1983 0.0 . 1 . . . . . 8 DT H6 . 51032 1 101 . 2 . 2 8 8 DT H71 H 1 1.3334 0.0 . 1 . . . . . 8 DT H71 . 51032 1 102 . 2 . 2 8 8 DT H72 H 1 1.3334 0.0 . 1 . . . . . 8 DT H72 . 51032 1 103 . 2 . 2 8 8 DT H73 H 1 1.3334 0.0 . 1 . . . . . 8 DT H73 . 51032 1 104 . 2 . 2 8 8 DT C1' C 13 85.2289 0.0 . 1 . . . . . 8 DT C1' . 51032 1 105 . 2 . 2 8 8 DT C6 C 13 138.5634 0.0 . 1 . . . . . 8 DT C6 . 51032 1 106 . 2 . 2 9 9 DC H1' H 1 6.0576 0.0 . 1 . . . . . 9 DC H1' . 51032 1 107 . 2 . 2 9 9 DC H3' H 1 4.8201 0.0 . 1 . . . . . 9 DC H3' . 51032 1 108 . 2 . 2 9 9 DC H5 H 1 5.6702 0.0 . 1 . . . . . 9 DC H5 . 51032 1 109 . 2 . 2 9 9 DC H6 H 1 7.5658 0.0 . 1 . . . . . 9 DC H6 . 51032 1 110 . 2 . 2 9 9 DC C1' C 13 86.6832 0.0 . 1 . . . . . 9 DC C1' . 51032 1 111 . 2 . 2 9 9 DC C6 C 13 143.8244 0.0 . 1 . . . . . 9 DC C6 . 51032 1 112 . 2 . 2 10 10 DC H1' H 1 6.2411 0.0 . 1 . . . . . 10 DC H1' . 51032 1 113 . 2 . 2 10 10 DC H3' H 1 4.8235 0.0 . 1 . . . . . 10 DC H3' . 51032 1 114 . 2 . 2 10 10 DC H5 H 1 5.8052 0.0 . 1 . . . . . 10 DC H5 . 51032 1 115 . 2 . 2 10 10 DC H6 H 1 7.6699 0.0 . 1 . . . . . 10 DC H6 . 51032 1 116 . 2 . 2 10 10 DC C1' C 13 87.1137 0.0 . 1 . . . . . 10 DC C1' . 51032 1 117 . 2 . 2 10 10 DC C6 C 13 144.1513 0.0 . 1 . . . . . 10 DC C6 . 51032 1 stop_ save_