################################### # 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 30328 _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' . . . 30328 1 2 '2D 1H-1H NOESY' . . . 30328 1 3 '2D 1H-1H TOCSY' . . . 30328 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 DCZ H1' H 1 5.98139 0.01 . . . . . . A 1 DCZ H1' . 30328 1 2 . 1 . 1 1 1 DCZ H2'1 H 1 2.22973 0.01 . . . . . . A 1 DCZ H2'1 . 30328 1 3 . 1 . 1 1 1 DCZ H2'2 H 1 2.63152 0.01 . . . . . . A 1 DCZ H2'2 . 30328 1 4 . 1 . 1 1 1 DCZ H3' H 1 4.92743 0.01 . . . . . . A 1 DCZ H3' . 30328 1 5 . 1 . 1 1 1 DCZ H5 H 1 6.14299 0.01 . . . . . . A 1 DCZ H5 . 30328 1 6 . 1 . 1 1 1 DCZ H6 H 1 7.8753 0.01 . . . . . . A 1 DCZ H6 . 30328 1 7 . 1 . 1 2 2 DG H1' H 1 6.21838 0.01 . . . . . . A 2 DG H1' . 30328 1 8 . 1 . 1 2 2 DG H2' H 1 2.86461 0.01 . . . . . . A 2 DG H2' . 30328 1 9 . 1 . 1 2 2 DG H2'' H 1 3.03871 0.01 . . . . . . A 2 DG H2'' . 30328 1 10 . 1 . 1 2 2 DG H3' H 1 5.20317 0.01 . . . . . . A 2 DG H3' . 30328 1 11 . 1 . 1 2 2 DG H4' H 1 4.58033 0.01 . . . . . . A 2 DG H4' . 30328 1 12 . 1 . 1 2 2 DG H8 H 1 8.19985 0.01 . . . . . . A 2 DG H8 . 30328 1 13 . 1 . 1 3 3 5CM H1' H 1 6.14531 0.01 . . . . . . A 3 5CM H1' . 30328 1 14 . 1 . 1 3 3 5CM H2' H 1 2.03008 0.01 . . . . . . A 3 5CM H2' . 30328 1 15 . 1 . 1 3 3 5CM H2'' H 1 2.73604 0.01 . . . . . . A 3 5CM H2'' . 30328 1 16 . 1 . 1 3 3 5CM H3' H 1 5.04054 0.01 . . . . . . A 3 5CM H3' . 30328 1 17 . 1 . 1 3 3 5CM H5A1 H 1 1.77527 0.01 . . . . . . A 3 5CM H5A1 . 30328 1 18 . 1 . 1 3 3 5CM H5A2 H 1 1.77527 0.01 . . . . . . A 3 5CM H5A2 . 30328 1 19 . 1 . 1 3 3 5CM H5A3 H 1 1.77527 0.01 . . . . . . A 3 5CM H5A3 . 30328 1 20 . 1 . 1 3 3 5CM H6 H 1 7.37308 0.01 . . . . . . A 3 5CM H6 . 30328 1 21 . 1 . 1 4 4 8OG H1' H 1 5.34822 0.01 . . . . . . A 4 8OG H1' . 30328 1 22 . 1 . 1 4 4 8OG H2' H 1 3.60898 0.01 . . . . . . A 4 8OG H2' . 30328 1 23 . 1 . 1 4 4 8OG H2'' H 1 2.60773 0.01 . . . . . . A 4 8OG H2'' . 30328 1 24 . 1 . 1 5 5 DA H1' H 1 6.24077 0.01 . . . . . . A 5 DA H1' . 30328 1 25 . 1 . 1 5 5 DA H2 H 1 7.46611 0.01 . . . . . . A 5 DA H2 . 30328 1 26 . 1 . 1 5 5 DA H2' H 1 2.93663 0.01 . . . . . . A 5 DA H2' . 30328 1 27 . 1 . 1 5 5 DA H2'' H 1 3.16758 0.01 . . . . . . A 5 DA H2'' . 30328 1 28 . 1 . 1 5 5 DA H3' H 1 5.29595 0.01 . . . . . . A 5 DA H3' . 30328 1 29 . 1 . 1 5 5 DA H4' H 1 4.67451 0.01 . . . . . . A 5 DA H4' . 30328 1 30 . 1 . 1 5 5 DA H8 H 1 8.43244 0.01 . . . . . . A 5 DA H8 . 30328 1 31 . 1 . 1 6 6 DA H1' H 1 6.38508 0.01 . . . . . . A 6 DA H1' . 30328 1 32 . 1 . 1 6 6 DA H2 H 1 7.83525 0.01 . . . . . . A 6 DA H2 . 30328 1 33 . 1 . 1 6 6 DA H2' H 1 2.79994 0.01 . . . . . . A 6 DA H2' . 30328 1 34 . 1 . 1 6 6 DA H2'' H 1 3.16113 0.01 . . . . . . A 6 DA H2'' . 30328 1 35 . 1 . 1 6 6 DA H3' H 1 5.23454 0.01 . . . . . . A 6 DA H3' . 30328 1 36 . 1 . 1 6 6 DA H4' H 1 4.68111 0.01 . . . . . . A 6 DA H4' . 30328 1 37 . 1 . 1 6 6 DA H8 H 1 8.36996 0.01 . . . . . . A 6 DA H8 . 30328 1 38 . 1 . 1 7 7 DT H1' H 1 6.1367 0.01 . . . . . . A 7 DT H1' . 30328 1 39 . 1 . 1 7 7 DT H2' H 1 2.20389 0.01 . . . . . . A 7 DT H2' . 30328 1 40 . 1 . 1 7 7 DT H2'' H 1 2.7916 0.01 . . . . . . A 7 DT H2'' . 30328 1 41 . 1 . 1 7 7 DT H3' H 1 5.06289 0.01 . . . . . . A 7 DT H3' . 30328 1 42 . 1 . 1 7 7 DT H6 H 1 7.33828 0.01 . . . . . . A 7 DT H6 . 30328 1 43 . 1 . 1 7 7 DT H71 H 1 1.49297 0.01 . . . . . . A 7 DT H71 . 30328 1 44 . 1 . 1 7 7 DT H72 H 1 1.49297 0.01 . . . . . . A 7 DT H72 . 30328 1 45 . 1 . 1 7 7 DT H73 H 1 1.49297 0.01 . . . . . . A 7 DT H73 . 30328 1 46 . 1 . 1 8 8 DT H1' H 1 6.33929 0.01 . . . . . . A 8 DT H1' . 30328 1 47 . 1 . 1 8 8 DT H2' H 1 2.33717 0.01 . . . . . . A 8 DT H2' . 30328 1 48 . 1 . 1 8 8 DT H2'' H 1 2.83474 0.01 . . . . . . A 8 DT H2'' . 30328 1 49 . 1 . 1 8 8 DT H3' H 1 5.12689 0.01 . . . . . . A 8 DT H3' . 30328 1 50 . 1 . 1 8 8 DT H6 H 1 7.63701 0.01 . . . . . . A 8 DT H6 . 30328 1 51 . 1 . 1 8 8 DT H71 H 1 1.75058 0.01 . . . . . . A 8 DT H71 . 30328 1 52 . 1 . 1 8 8 DT H72 H 1 1.75058 0.01 . . . . . . A 8 DT H72 . 30328 1 53 . 1 . 1 8 8 DT H73 H 1 1.75058 0.01 . . . . . . A 8 DT H73 . 30328 1 54 . 1 . 1 9 9 5CM H1' H 1 5.84997 0.01 . . . . . . A 9 5CM H1' . 30328 1 55 . 1 . 1 9 9 5CM H2' H 1 2.26384 0.01 . . . . . . A 9 5CM H2' . 30328 1 56 . 1 . 1 9 9 5CM H2'' H 1 2.56558 0.01 . . . . . . A 9 5CM H2'' . 30328 1 57 . 1 . 1 9 9 5CM H3' H 1 5.09297 0.01 . . . . . . A 9 5CM H3' . 30328 1 58 . 1 . 1 9 9 5CM H5A1 H 1 1.9707 0.01 . . . . . . A 9 5CM H5A1 . 30328 1 59 . 1 . 1 9 9 5CM H5A2 H 1 1.9707 0.01 . . . . . . A 9 5CM H5A2 . 30328 1 60 . 1 . 1 9 9 5CM H5A3 H 1 1.9707 0.01 . . . . . . A 9 5CM H5A3 . 30328 1 61 . 1 . 1 9 9 5CM H6 H 1 7.49402 0.01 . . . . . . A 9 5CM H6 . 30328 1 62 . 1 . 1 10 10 DG H1' H 1 6.07164 0.01 . . . . . . A 10 DG H1' . 30328 1 63 . 1 . 1 10 10 DG H3' H 1 5.20646 0.01 . . . . . . A 10 DG H3' . 30328 1 64 . 1 . 1 10 10 DG H4' H 1 4.60334 0.01 . . . . . . A 10 DG H4' . 30328 1 65 . 1 . 1 10 10 DG H8 H 1 8.11655 0.01 . . . . . . A 10 DG H8 . 30328 1 66 . 1 . 1 11 11 DC H1' H 1 6.01122 0.01 . . . . . . A 11 DC H1' . 30328 1 67 . 1 . 1 11 11 DC H2' H 1 2.10766 0.01 . . . . . . A 11 DC H2' . 30328 1 68 . 1 . 1 11 11 DC H2'' H 1 2.56456 0.01 . . . . . . A 11 DC H2'' . 30328 1 69 . 1 . 1 11 11 DC H3' H 1 5.03297 0.01 . . . . . . A 11 DC H3' . 30328 1 70 . 1 . 1 11 11 DC H5 H 1 5.62603 0.01 . . . . . . A 11 DC H5 . 30328 1 71 . 1 . 1 11 11 DC H6 H 1 7.53275 0.01 . . . . . . A 11 DC H6 . 30328 1 72 . 1 . 1 12 12 DG H1' H 1 6.37512 0.01 . . . . . . A 12 DG H1' . 30328 1 73 . 1 . 1 12 12 DG H2' H 1 2.58354 0.01 . . . . . . A 12 DG H2' . 30328 1 74 . 1 . 1 12 12 DG H2'' H 1 2.83099 0.01 . . . . . . A 12 DG H2'' . 30328 1 75 . 1 . 1 12 12 DG H3' H 1 4.89317 0.01 . . . . . . A 12 DG H3' . 30328 1 76 . 1 . 1 12 12 DG H8 H 1 8.16202 0.01 . . . . . . A 12 DG H8 . 30328 1 77 . 2 . 1 1 1 DCZ H1' H 1 5.98139 0.01 . . . . . . B 13 DCZ H1' . 30328 1 78 . 2 . 1 1 1 DCZ H2'1 H 1 2.22973 0.01 . . . . . . B 13 DCZ H2'1 . 30328 1 79 . 2 . 1 1 1 DCZ H2'2 H 1 2.63152 0.01 . . . . . . B 13 DCZ H2'2 . 30328 1 80 . 2 . 1 1 1 DCZ H3' H 1 4.92743 0.01 . . . . . . B 13 DCZ H3' . 30328 1 81 . 2 . 1 1 1 DCZ H5 H 1 6.14299 0.01 . . . . . . B 13 DCZ H5 . 30328 1 82 . 2 . 1 1 1 DCZ H6 H 1 7.8753 0.01 . . . . . . B 13 DCZ H6 . 30328 1 83 . 2 . 1 2 2 DG H1' H 1 6.21838 0.01 . . . . . . B 14 DG H1' . 30328 1 84 . 2 . 1 2 2 DG H2' H 1 2.86461 0.01 . . . . . . B 14 DG H2' . 30328 1 85 . 2 . 1 2 2 DG H2'' H 1 3.03871 0.01 . . . . . . B 14 DG H2'' . 30328 1 86 . 2 . 1 2 2 DG H3' H 1 5.20317 0.01 . . . . . . B 14 DG H3' . 30328 1 87 . 2 . 1 2 2 DG H4' H 1 4.58033 0.01 . . . . . . B 14 DG H4' . 30328 1 88 . 2 . 1 2 2 DG H8 H 1 8.19985 0.01 . . . . . . B 14 DG H8 . 30328 1 89 . 2 . 1 3 3 5CM H1' H 1 6.14531 0.01 . . . . . . B 15 5CM H1' . 30328 1 90 . 2 . 1 3 3 5CM H2' H 1 2.03008 0.01 . . . . . . B 15 5CM H2' . 30328 1 91 . 2 . 1 3 3 5CM H2'' H 1 2.73604 0.01 . . . . . . B 15 5CM H2'' . 30328 1 92 . 2 . 1 3 3 5CM H3' H 1 5.04054 0.01 . . . . . . B 15 5CM H3' . 30328 1 93 . 2 . 1 3 3 5CM H5A1 H 1 1.77527 0.01 . . . . . . B 15 5CM H5A1 . 30328 1 94 . 2 . 1 3 3 5CM H5A2 H 1 1.77527 0.01 . . . . . . B 15 5CM H5A2 . 30328 1 95 . 2 . 1 3 3 5CM H5A3 H 1 1.77527 0.01 . . . . . . B 15 5CM H5A3 . 30328 1 96 . 2 . 1 3 3 5CM H6 H 1 7.37308 0.01 . . . . . . B 15 5CM H6 . 30328 1 97 . 2 . 1 4 4 8OG H1' H 1 5.34822 0.01 . . . . . . B 16 8OG H1' . 30328 1 98 . 2 . 1 4 4 8OG H2' H 1 3.60898 0.01 . . . . . . B 16 8OG H2' . 30328 1 99 . 2 . 1 4 4 8OG H2'' H 1 2.60773 0.01 . . . . . . B 16 8OG H2'' . 30328 1 100 . 2 . 1 5 5 DA H1' H 1 6.24077 0.01 . . . . . . B 17 DA H1' . 30328 1 101 . 2 . 1 5 5 DA H2' H 1 2.93663 0.01 . . . . . . B 17 DA H2' . 30328 1 102 . 2 . 1 5 5 DA H2'' H 1 3.16758 0.01 . . . . . . B 17 DA H2'' . 30328 1 103 . 2 . 1 5 5 DA H3' H 1 5.29595 0.01 . . . . . . B 17 DA H3' . 30328 1 104 . 2 . 1 5 5 DA H4' H 1 4.67451 0.01 . . . . . . B 17 DA H4' . 30328 1 105 . 2 . 1 5 5 DA H8 H 1 8.43244 0.01 . . . . . . B 17 DA H8 . 30328 1 106 . 2 . 1 6 6 DA H1' H 1 6.38508 0.01 . . . . . . B 18 DA H1' . 30328 1 107 . 2 . 1 6 6 DA H2' H 1 2.79994 0.01 . . . . . . B 18 DA H2' . 30328 1 108 . 2 . 1 6 6 DA H2'' H 1 3.16113 0.01 . . . . . . B 18 DA H2'' . 30328 1 109 . 2 . 1 6 6 DA H3' H 1 5.23454 0.01 . . . . . . B 18 DA H3' . 30328 1 110 . 2 . 1 6 6 DA H4' H 1 4.68111 0.01 . . . . . . B 18 DA H4' . 30328 1 111 . 2 . 1 6 6 DA H8 H 1 8.36996 0.01 . . . . . . B 18 DA H8 . 30328 1 112 . 2 . 1 7 7 DT H1' H 1 6.1367 0.01 . . . . . . B 19 DT H1' . 30328 1 113 . 2 . 1 7 7 DT H2' H 1 2.20389 0.01 . . . . . . B 19 DT H2' . 30328 1 114 . 2 . 1 7 7 DT H2'' H 1 2.7916 0.01 . . . . . . B 19 DT H2'' . 30328 1 115 . 2 . 1 7 7 DT H3' H 1 5.06289 0.01 . . . . . . B 19 DT H3' . 30328 1 116 . 2 . 1 7 7 DT H6 H 1 7.33828 0.01 . . . . . . B 19 DT H6 . 30328 1 117 . 2 . 1 7 7 DT H71 H 1 1.49297 0.01 . . . . . . B 19 DT H71 . 30328 1 118 . 2 . 1 7 7 DT H72 H 1 1.49297 0.01 . . . . . . B 19 DT H72 . 30328 1 119 . 2 . 1 7 7 DT H73 H 1 1.49297 0.01 . . . . . . B 19 DT H73 . 30328 1 120 . 2 . 1 8 8 DT H1' H 1 6.33929 0.01 . . . . . . B 20 DT H1' . 30328 1 121 . 2 . 1 8 8 DT H2' H 1 2.33717 0.01 . . . . . . B 20 DT H2' . 30328 1 122 . 2 . 1 8 8 DT H2'' H 1 2.83474 0.01 . . . . . . B 20 DT H2'' . 30328 1 123 . 2 . 1 8 8 DT H3' H 1 5.12689 0.01 . . . . . . B 20 DT H3' . 30328 1 124 . 2 . 1 8 8 DT H6 H 1 7.63701 0.01 . . . . . . B 20 DT H6 . 30328 1 125 . 2 . 1 8 8 DT H71 H 1 1.75058 0.01 . . . . . . B 20 DT H71 . 30328 1 126 . 2 . 1 8 8 DT H72 H 1 1.75058 0.01 . . . . . . B 20 DT H72 . 30328 1 127 . 2 . 1 8 8 DT H73 H 1 1.75058 0.01 . . . . . . B 20 DT H73 . 30328 1 128 . 2 . 1 9 9 5CM H1' H 1 5.84997 0.01 . . . . . . B 21 5CM H1' . 30328 1 129 . 2 . 1 9 9 5CM H2' H 1 2.26384 0.01 . . . . . . B 21 5CM H2' . 30328 1 130 . 2 . 1 9 9 5CM H2'' H 1 2.56558 0.01 . . . . . . B 21 5CM H2'' . 30328 1 131 . 2 . 1 9 9 5CM H3' H 1 5.09297 0.01 . . . . . . B 21 5CM H3' . 30328 1 132 . 2 . 1 9 9 5CM H5A1 H 1 1.9707 0.01 . . . . . . B 21 5CM H5A1 . 30328 1 133 . 2 . 1 9 9 5CM H5A2 H 1 1.9707 0.01 . . . . . . B 21 5CM H5A2 . 30328 1 134 . 2 . 1 9 9 5CM H5A3 H 1 1.9707 0.01 . . . . . . B 21 5CM H5A3 . 30328 1 135 . 2 . 1 9 9 5CM H6 H 1 7.49402 0.01 . . . . . . B 21 5CM H6 . 30328 1 136 . 2 . 1 10 10 DG H1' H 1 6.07164 0.01 . . . . . . B 22 DG H1' . 30328 1 137 . 2 . 1 10 10 DG H3' H 1 5.20646 0.01 . . . . . . B 22 DG H3' . 30328 1 138 . 2 . 1 10 10 DG H4' H 1 4.60334 0.01 . . . . . . B 22 DG H4' . 30328 1 139 . 2 . 1 10 10 DG H8 H 1 8.11655 0.01 . . . . . . B 22 DG H8 . 30328 1 140 . 2 . 1 11 11 DC H1' H 1 6.01122 0.01 . . . . . . B 23 DC H1' . 30328 1 141 . 2 . 1 11 11 DC H2' H 1 2.10766 0.01 . . . . . . B 23 DC H2' . 30328 1 142 . 2 . 1 11 11 DC H2'' H 1 2.56456 0.01 . . . . . . B 23 DC H2'' . 30328 1 143 . 2 . 1 11 11 DC H3' H 1 5.03297 0.01 . . . . . . B 23 DC H3' . 30328 1 144 . 2 . 1 11 11 DC H5 H 1 5.62603 0.01 . . . . . . B 23 DC H5 . 30328 1 145 . 2 . 1 11 11 DC H6 H 1 7.53275 0.01 . . . . . . B 23 DC H6 . 30328 1 146 . 2 . 1 12 12 DG H1' H 1 6.37512 0.01 . . . . . . B 24 DG H1' . 30328 1 147 . 2 . 1 12 12 DG H2' H 1 2.58354 0.01 . . . . . . B 24 DG H2' . 30328 1 148 . 2 . 1 12 12 DG H2'' H 1 2.83099 0.01 . . . . . . B 24 DG H2'' . 30328 1 149 . 2 . 1 12 12 DG H3' H 1 4.89317 0.01 . . . . . . B 24 DG H3' . 30328 1 150 . 2 . 1 12 12 DG H8 H 1 8.16202 0.01 . . . . . . B 24 DG H8 . 30328 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 30328 _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 1 '2D 1H-1H NOESY' . . . 30328 2 2 '2D 1H-1H NOESY' . . . 30328 2 3 '2D 1H-1H TOCSY' . . . 30328 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 13.04725 0.01 . . . . . . A 2 DG H1 . 30328 2 2 . 1 . 1 3 3 5CM HN41 H 1 8.69427 0.01 . . . . . . A 3 5CM HN41 . 30328 2 3 . 1 . 1 3 3 5CM HN42 H 1 6.02454 0.01 . . . . . . A 3 5CM HN42 . 30328 2 4 . 1 . 1 4 4 8OG H1 H 1 12.90898 0.01 . . . . . . A 4 8OG H1 . 30328 2 5 . 1 . 1 5 5 DA H2 H 1 7.14543 0.01 . . . . . . A 5 DA H2 . 30328 2 6 . 1 . 1 6 6 DA H2 H 1 7.55852 0.01 . . . . . . A 6 DA H2 . 30328 2 7 . 1 . 1 7 7 DT H3 H 1 13.78288 0.01 . . . . . . A 7 DT H3 . 30328 2 8 . 1 . 1 8 8 DT H3 H 1 13.72270 0.01 . . . . . . A 8 DT H3 . 30328 2 9 . 1 . 1 9 9 5CM HN41 H 1 8.63628 0.01 . . . . . . A 9 5CM HN41 . 30328 2 10 . 1 . 1 9 9 5CM HN42 H 1 6.52909 0.01 . . . . . . A 9 5CM HN42 . 30328 2 11 . 1 . 1 10 10 DG H1 H 1 12.88754 0.01 . . . . . . A 10 DG H1 . 30328 2 12 . 1 . 1 11 11 DC H41 H 1 8.42925 0.01 . . . . . . A 11 DC H41 . 30328 2 13 . 1 . 1 11 11 DC H42 H 1 6.60192 0.01 . . . . . . A 11 DC H42 . 30328 2 14 . 2 . 1 2 2 DG H1 H 1 13.04725 0.01 . . . . . . B 14 DG H1 . 30328 2 15 . 2 . 1 3 3 5CM HN41 H 1 8.69427 0.01 . . . . . . B 15 5CM HN41 . 30328 2 16 . 2 . 1 3 3 5CM HN42 H 1 6.02454 0.01 . . . . . . B 15 5CM HN42 . 30328 2 17 . 2 . 1 4 4 8OG H1 H 1 12.90898 0.01 . . . . . . B 16 8OG H1 . 30328 2 18 . 2 . 1 5 5 DA H2 H 1 7.14543 0.01 . . . . . . B 17 DA H2 . 30328 2 19 . 2 . 1 6 6 DA H2 H 1 7.55852 0.01 . . . . . . B 18 DA H2 . 30328 2 20 . 2 . 1 7 7 DT H3 H 1 13.78288 0.01 . . . . . . B 19 DT H3 . 30328 2 21 . 2 . 1 8 8 DT H3 H 1 13.72270 0.01 . . . . . . B 20 DT H3 . 30328 2 22 . 2 . 1 9 9 5CM HN41 H 1 8.63628 0.01 . . . . . . B 21 5CM HN41 . 30328 2 23 . 2 . 1 9 9 5CM HN42 H 1 6.52909 0.01 . . . . . . B 21 5CM HN42 . 30328 2 24 . 2 . 1 10 10 DG H1 H 1 12.88754 0.01 . . . . . . B 22 DG H1 . 30328 2 25 . 2 . 1 11 11 DC H41 H 1 8.42925 0.01 . . . . . . B 23 DC H41 . 30328 2 26 . 2 . 1 11 11 DC H42 H 1 6.60192 0.01 . . . . . . B 23 DC H42 . 30328 2 stop_ save_