################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11489 _Assigned_chem_shift_list.ID 1 _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 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 4 '2D 1H-1H NOESY' . . . 11489 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 G H1' H 1 5.556 0.03 . 1 . . . A 1 G H1' . 11489 1 2 . 1 1 1 1 G H2' H 1 4.944 0.03 . 1 . . . A 1 G H2' . 11489 1 3 . 1 1 1 1 G H3' H 1 4.96 0.03 . 1 . . . A 1 G H3' . 11489 1 4 . 1 1 1 1 G H4' H 1 4.727 0.03 . 1 . . . A 1 G H4' . 11489 1 5 . 1 1 1 1 G H5' H 1 4.211 0.03 . 2 . . . A 1 G H5' . 11489 1 6 . 1 1 1 1 G H5'' H 1 4.273 0.03 . 2 . . . A 1 G H5'' . 11489 1 7 . 1 1 1 1 G H8 H 1 7.418 0.03 . 1 . . . A 1 G H8 . 11489 1 8 . 1 1 2 2 G H1' H 1 5.447 0.03 . 1 . . . A 2 G H1' . 11489 1 9 . 1 1 2 2 G H2' H 1 4.292 0.03 . 1 . . . A 2 G H2' . 11489 1 10 . 1 1 2 2 G H3' H 1 4.559 0.03 . 1 . . . A 2 G H3' . 11489 1 11 . 1 1 2 2 G H4' H 1 3.137 0.03 . 1 . . . A 2 G H4' . 11489 1 12 . 1 1 2 2 G H5' H 1 3.097 0.03 . 2 . . . A 2 G H5' . 11489 1 13 . 1 1 2 2 G H5'' H 1 3.752 0.03 . 2 . . . A 2 G H5'' . 11489 1 14 . 1 1 2 2 G H8 H 1 7.848 0.03 . 1 . . . A 2 G H8 . 11489 1 15 . 1 1 3 3 A H1' H 1 5.707 0.03 . 1 . . . A 3 A H1' . 11489 1 16 . 1 1 3 3 A H2 H 1 8.509 0.03 . 1 . . . A 3 A H2 . 11489 1 17 . 1 1 3 3 A H2' H 1 4.435 0.03 . 1 . . . A 3 A H2' . 11489 1 18 . 1 1 3 3 A H3' H 1 5.111 0.03 . 1 . . . A 3 A H3' . 11489 1 19 . 1 1 3 3 A H4' H 1 4.493 0.03 . 1 . . . A 3 A H4' . 11489 1 20 . 1 1 3 3 A H5' H 1 3.878 0.03 . 2 . . . A 3 A H5' . 11489 1 21 . 1 1 3 3 A H5'' H 1 4.287 0.03 . 2 . . . A 3 A H5'' . 11489 1 22 . 1 1 3 3 A H8 H 1 7.78 0.03 . 1 . . . A 3 A H8 . 11489 1 23 . 1 1 4 4 G H1' H 1 5.78 0.03 . 1 . . . A 4 G H1' . 11489 1 24 . 1 1 4 4 G H2' H 1 5.534 0.03 . 1 . . . A 4 G H2' . 11489 1 25 . 1 1 4 4 G H4' H 1 4.787 0.03 . 1 . . . A 4 G H4' . 11489 1 26 . 1 1 4 4 G H5' H 1 4.568 0.03 . 2 . . . A 4 G H5' . 11489 1 27 . 1 1 4 4 G H5'' H 1 4.61 0.03 . 2 . . . A 4 G H5'' . 11489 1 28 . 1 1 4 4 G H8 H 1 7.721 0.03 . 1 . . . A 4 G H8 . 11489 1 29 . 1 1 5 5 G H1' H 1 6.276 0.03 . 1 . . . A 5 G H1' . 11489 1 30 . 1 1 5 5 G H2' H 1 4.966 0.03 . 1 . . . A 5 G H2' . 11489 1 31 . 1 1 5 5 G H3' H 1 4.825 0.03 . 1 . . . A 5 G H3' . 11489 1 32 . 1 1 5 5 G H4' H 1 4.825 0.03 . 1 . . . A 5 G H4' . 11489 1 33 . 1 1 5 5 G H5' H 1 4.227 0.03 . 2 . . . A 5 G H5' . 11489 1 34 . 1 1 5 5 G H5'' H 1 4.647 0.03 . 2 . . . A 5 G H5'' . 11489 1 35 . 1 1 5 5 G H8 H 1 8.083 0.03 . 1 . . . A 5 G H8 . 11489 1 36 . 1 1 6 6 A H1' H 1 6.334 0.03 . 1 . . . A 6 A H1' . 11489 1 37 . 1 1 6 6 A H2 H 1 9.041 0.03 . 1 . . . A 6 A H2 . 11489 1 38 . 1 1 6 6 A H2' H 1 5.895 0.03 . 1 . . . A 6 A H2' . 11489 1 39 . 1 1 6 6 A H3' H 1 5.302 0.03 . 1 . . . A 6 A H3' . 11489 1 40 . 1 1 6 6 A H4' H 1 4.855 0.03 . 1 . . . A 6 A H4' . 11489 1 41 . 1 1 6 6 A H5' H 1 4.685 0.03 . 1 . . . A 6 A H5' . 11489 1 42 . 1 1 6 6 A H5'' H 1 4.685 0.03 . 1 . . . A 6 A H5'' . 11489 1 43 . 1 1 6 6 A H8 H 1 8.384 0.03 . 1 . . . A 6 A H8 . 11489 1 44 . 1 1 7 7 G H1' H 1 5.609 0.03 . 1 . . . A 7 G H1' . 11489 1 45 . 1 1 7 7 G H2' H 1 5.168 0.03 . 1 . . . A 7 G H2' . 11489 1 46 . 1 1 7 7 G H3' H 1 5.081 0.03 . 1 . . . A 7 G H3' . 11489 1 47 . 1 1 7 7 G H4' H 1 5.012 0.03 . 1 . . . A 7 G H4' . 11489 1 48 . 1 1 7 7 G H5' H 1 4.349 0.03 . 2 . . . A 7 G H5' . 11489 1 49 . 1 1 7 7 G H5'' H 1 4.513 0.03 . 2 . . . A 7 G H5'' . 11489 1 50 . 1 1 7 7 G H8 H 1 8.17 0.03 . 1 . . . A 7 G H8 . 11489 1 51 . 1 1 8 8 G H1' H 1 5.41 0.03 . 1 . . . A 8 G H1' . 11489 1 52 . 1 1 8 8 G H2' H 1 4.305 0.03 . 1 . . . A 8 G H2' . 11489 1 53 . 1 1 8 8 G H3' H 1 4.499 0.03 . 1 . . . A 8 G H3' . 11489 1 54 . 1 1 8 8 G H4' H 1 3.108 0.03 . 1 . . . A 8 G H4' . 11489 1 55 . 1 1 8 8 G H5' H 1 2.888 0.03 . 2 . . . A 8 G H5' . 11489 1 56 . 1 1 8 8 G H5'' H 1 3.716 0.03 . 2 . . . A 8 G H5'' . 11489 1 57 . 1 1 8 8 G H8 H 1 7.902 0.03 . 1 . . . A 8 G H8 . 11489 1 58 . 1 1 9 9 A H1' H 1 5.714 0.03 . 1 . . . A 9 A H1' . 11489 1 59 . 1 1 9 9 A H2 H 1 8.492 0.03 . 1 . . . A 9 A H2 . 11489 1 60 . 1 1 9 9 A H2' H 1 4.342 0.03 . 1 . . . A 9 A H2' . 11489 1 61 . 1 1 9 9 A H3' H 1 5.228 0.03 . 1 . . . A 9 A H3' . 11489 1 62 . 1 1 9 9 A H4' H 1 4.46 0.03 . 1 . . . A 9 A H4' . 11489 1 63 . 1 1 9 9 A H5' H 1 3.77 0.03 . 2 . . . A 9 A H5' . 11489 1 64 . 1 1 9 9 A H5'' H 1 4.293 0.03 . 2 . . . A 9 A H5'' . 11489 1 65 . 1 1 9 9 A H8 H 1 7.875 0.03 . 1 . . . A 9 A H8 . 11489 1 66 . 1 1 10 10 G H1' H 1 5.864 0.03 . 1 . . . A 10 G H1' . 11489 1 67 . 1 1 10 10 G H2' H 1 4.612 0.03 . 1 . . . A 10 G H2' . 11489 1 68 . 1 1 10 10 G H3' H 1 4.654 0.03 . 1 . . . A 10 G H3' . 11489 1 69 . 1 1 10 10 G H4' H 1 4.739 0.03 . 1 . . . A 10 G H4' . 11489 1 70 . 1 1 10 10 G H8 H 1 7.792 0.03 . 1 . . . A 10 G H8 . 11489 1 71 . 1 1 11 11 G H1' H 1 5.423 0.03 . 1 . . . A 11 G H1' . 11489 1 72 . 1 1 11 11 G H2' H 1 4.556 0.03 . 1 . . . A 11 G H2' . 11489 1 73 . 1 1 11 11 G H3' H 1 4.905 0.03 . 1 . . . A 11 G H3' . 11489 1 74 . 1 1 11 11 G H4' H 1 4.825 0.03 . 1 . . . A 11 G H4' . 11489 1 75 . 1 1 11 11 G H5' H 1 4.316 0.03 . 2 . . . A 11 G H5' . 11489 1 76 . 1 1 11 11 G H5'' H 1 4.705 0.03 . 2 . . . A 11 G H5'' . 11489 1 77 . 1 1 11 11 G H8 H 1 7.992 0.03 . 1 . . . A 11 G H8 . 11489 1 78 . 1 1 12 12 A H1' H 1 5.958 0.03 . 1 . . . A 12 A H1' . 11489 1 79 . 1 1 12 12 A H2 H 1 7.831 0.03 . 1 . . . A 12 A H2 . 11489 1 80 . 1 1 12 12 A H2' H 1 4.436 0.03 . 1 . . . A 12 A H2' . 11489 1 81 . 1 1 12 12 A H3' H 1 4.403 0.03 . 1 . . . A 12 A H3' . 11489 1 82 . 1 1 12 12 A H4' H 1 4.409 0.03 . 1 . . . A 12 A H4' . 11489 1 83 . 1 1 12 12 A H5' H 1 4.279 0.03 . 2 . . . A 12 A H5' . 11489 1 84 . 1 1 12 12 A H5'' H 1 4.411 0.03 . 2 . . . A 12 A H5'' . 11489 1 85 . 1 1 12 12 A H8 H 1 8.114 0.03 . 1 . . . A 12 A H8 . 11489 1 86 . 3 2 1 1 GLY HA2 H 1 3.673 0.03 . 2 . . . . 25 GLY HA2 . 11489 1 87 . 3 2 1 1 GLY HA3 H 1 3.621 0.03 . 2 . . . . 25 GLY HA3 . 11489 1 88 . 3 2 2 2 GLN HA H 1 3.919 0.03 . 1 . . . . 26 GLN HA . 11489 1 89 . 3 2 2 2 GLN HB2 H 1 1.627 0.03 . 1 . . . . 26 GLN HB2 . 11489 1 90 . 3 2 2 2 GLN HB3 H 1 1.627 0.03 . 1 . . . . 26 GLN HB3 . 11489 1 91 . 3 2 2 2 GLN HG2 H 1 1.905 0.03 . 1 . . . . 26 GLN HG2 . 11489 1 92 . 3 2 2 2 GLN HG3 H 1 1.905 0.03 . 1 . . . . 26 GLN HG3 . 11489 1 93 . 3 2 3 3 TRP HA H 1 4.129 0.03 . 1 . . . . 27 TRP HA . 11489 1 94 . 3 2 3 3 TRP HB2 H 1 2.793 0.03 . 2 . . . . 27 TRP HB2 . 11489 1 95 . 3 2 3 3 TRP HB3 H 1 2.652 0.03 . 2 . . . . 27 TRP HB3 . 11489 1 96 . 3 2 3 3 TRP HD1 H 1 6.519 0.03 . 1 . . . . 27 TRP HD1 . 11489 1 97 . 3 2 3 3 TRP HE3 H 1 6.978 0.03 . 1 . . . . 27 TRP HE3 . 11489 1 98 . 3 2 3 3 TRP HZ2 H 1 6.848 0.03 . 1 . . . . 27 TRP HZ2 . 11489 1 99 . 3 2 3 3 TRP HZ3 H 1 6.459 0.03 . 1 . . . . 27 TRP HZ3 . 11489 1 100 . 3 2 3 3 TRP HH2 H 1 6.581 0.03 . 1 . . . . 27 TRP HH2 . 11489 1 101 . 3 2 4 4 ASN HA H 1 4.151 0.03 . 1 . . . . 28 ASN HA . 11489 1 102 . 3 2 4 4 ASN HB2 H 1 2.209 0.03 . 2 . . . . 28 ASN HB2 . 11489 1 103 . 3 2 4 4 ASN HB3 H 1 2.164 0.03 . 2 . . . . 28 ASN HB3 . 11489 1 104 . 3 2 5 5 LYS HA H 1 3.934 0.03 . 1 . . . . 29 LYS HA . 11489 1 105 . 3 2 5 5 LYS HB2 H 1 1.428 0.03 . 2 . . . . 29 LYS HB2 . 11489 1 106 . 3 2 5 5 LYS HB3 H 1 1.294 0.03 . 2 . . . . 29 LYS HB3 . 11489 1 107 . 3 2 5 5 LYS HG2 H 1 1.066 0.03 . 1 . . . . 29 LYS HG2 . 11489 1 108 . 3 2 5 5 LYS HG3 H 1 1.066 0.03 . 1 . . . . 29 LYS HG3 . 11489 1 109 . 3 2 5 5 LYS HD2 H 1 1.405 0.03 . 1 . . . . 29 LYS HD2 . 11489 1 110 . 3 2 5 5 LYS HD3 H 1 1.405 0.03 . 1 . . . . 29 LYS HD3 . 11489 1 111 . 3 2 5 5 LYS HE2 H 1 2.752 0.03 . 1 . . . . 29 LYS HE2 . 11489 1 112 . 3 2 5 5 LYS HE3 H 1 2.752 0.03 . 1 . . . . 29 LYS HE3 . 11489 1 113 . 3 2 6 6 PRO HA H 1 4.197 0.03 . 1 . . . . 30 PRO HA . 11489 1 114 . 3 2 6 6 PRO HB2 H 1 2.072 0.03 . 2 . . . . 30 PRO HB2 . 11489 1 115 . 3 2 6 6 PRO HB3 H 1 1.704 0.03 . 2 . . . . 30 PRO HB3 . 11489 1 116 . 3 2 6 6 PRO HG2 H 1 1.713 0.03 . 1 . . . . 30 PRO HG2 . 11489 1 117 . 3 2 6 6 PRO HG3 H 1 1.713 0.03 . 1 . . . . 30 PRO HG3 . 11489 1 118 . 3 2 6 6 PRO HD2 H 1 3.424 0.03 . 2 . . . . 30 PRO HD2 . 11489 1 119 . 3 2 6 6 PRO HD3 H 1 3.264 0.03 . 2 . . . . 30 PRO HD3 . 11489 1 120 . 3 2 7 7 SER HA H 1 4.302 0.03 . 1 . . . . 31 SER HA . 11489 1 121 . 3 2 7 7 SER HB2 H 1 3.729 0.03 . 1 . . . . 31 SER HB2 . 11489 1 122 . 3 2 7 7 SER HB3 H 1 3.729 0.03 . 1 . . . . 31 SER HB3 . 11489 1 123 . 3 2 8 8 LYS HA H 1 4.555 0.03 . 1 . . . . 32 LYS HA . 11489 1 124 . 3 2 8 8 LYS HB2 H 1 1.762 0.03 . 2 . . . . 32 LYS HB2 . 11489 1 125 . 3 2 8 8 LYS HB3 H 1 1.661 0.03 . 2 . . . . 32 LYS HB3 . 11489 1 126 . 3 2 8 8 LYS HG2 H 1 1.399 0.03 . 1 . . . . 32 LYS HG2 . 11489 1 127 . 3 2 8 8 LYS HG3 H 1 1.399 0.03 . 1 . . . . 32 LYS HG3 . 11489 1 128 . 3 2 8 8 LYS HD2 H 1 1.65 0.03 . 1 . . . . 32 LYS HD2 . 11489 1 129 . 3 2 8 8 LYS HD3 H 1 1.65 0.03 . 1 . . . . 32 LYS HD3 . 11489 1 130 . 3 2 8 8 LYS HE2 H 1 2.954 0.03 . 1 . . . . 32 LYS HE2 . 11489 1 131 . 3 2 8 8 LYS HE3 H 1 2.954 0.03 . 1 . . . . 32 LYS HE3 . 11489 1 132 . 3 2 9 9 PRO HA H 1 4.36 0.03 . 1 . . . . 33 PRO HA . 11489 1 133 . 3 2 9 9 PRO HB2 H 1 2.253 0.03 . 2 . . . . 33 PRO HB2 . 11489 1 134 . 3 2 9 9 PRO HB3 H 1 1.849 0.03 . 2 . . . . 33 PRO HB3 . 11489 1 135 . 3 2 9 9 PRO HG2 H 1 1.984 0.03 . 2 . . . . 33 PRO HG2 . 11489 1 136 . 3 2 9 9 PRO HG3 H 1 1.948 0.03 . 2 . . . . 33 PRO HG3 . 11489 1 137 . 3 2 9 9 PRO HD2 H 1 3.762 0.03 . 2 . . . . 33 PRO HD2 . 11489 1 138 . 3 2 9 9 PRO HD3 H 1 3.575 0.03 . 2 . . . . 33 PRO HD3 . 11489 1 139 . 3 2 10 10 LYS HA H 1 4.361 0.03 . 1 . . . . 34 LYS HA . 11489 1 140 . 3 2 10 10 LYS HB2 H 1 1.86 0.03 . 2 . . . . 34 LYS HB2 . 11489 1 141 . 3 2 10 10 LYS HB3 H 1 1.759 0.03 . 2 . . . . 34 LYS HB3 . 11489 1 142 . 3 2 10 10 LYS HG2 H 1 1.48 0.03 . 2 . . . . 34 LYS HG2 . 11489 1 143 . 3 2 10 10 LYS HG3 H 1 1.432 0.03 . 2 . . . . 34 LYS HG3 . 11489 1 144 . 3 2 10 10 LYS HD2 H 1 1.673 0.03 . 1 . . . . 34 LYS HD2 . 11489 1 145 . 3 2 10 10 LYS HD3 H 1 1.673 0.03 . 1 . . . . 34 LYS HD3 . 11489 1 146 . 3 2 10 10 LYS HE2 H 1 2.996 0.03 . 1 . . . . 34 LYS HE2 . 11489 1 147 . 3 2 10 10 LYS HE3 H 1 2.996 0.03 . 1 . . . . 34 LYS HE3 . 11489 1 148 . 3 2 11 11 THR HA H 1 4.354 0.03 . 1 . . . . 35 THR HA . 11489 1 149 . 3 2 11 11 THR HB H 1 4.255 0.03 . 1 . . . . 35 THR HB . 11489 1 150 . 3 2 11 11 THR HG21 H 1 1.169 0.03 . 1 . . . . 35 THR HG2 . 11489 1 151 . 3 2 11 11 THR HG22 H 1 1.169 0.03 . 1 . . . . 35 THR HG2 . 11489 1 152 . 3 2 11 11 THR HG23 H 1 1.169 0.03 . 1 . . . . 35 THR HG2 . 11489 1 153 . 3 2 12 12 ASN HA H 1 4.47 0.03 . 1 . . . . 36 ASN HA . 11489 1 154 . 3 2 12 12 ASN HB2 H 1 2.757 0.03 . 2 . . . . 36 ASN HB2 . 11489 1 155 . 3 2 12 12 ASN HB3 H 1 2.686 0.03 . 2 . . . . 36 ASN HB3 . 11489 1 stop_ save_