################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5530 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5530 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 C H41 H 1 7.49 . . 1 . . . . . . . . 5530 1 2 . 1 1 1 1 C H42 H 1 8.29 . . 1 . . . . . . . . 5530 1 3 . 1 1 1 1 C H5 H 1 6.071 . . 1 . . . . . . . . 5530 1 4 . 1 1 1 1 C H6 H 1 8.172 . . 1 . . . . . . . . 5530 1 5 . 1 1 1 1 C H1' H 1 5.624 . . 1 . . . . . . . . 5530 1 6 . 1 1 1 1 C H3' H 1 4.521 . . 1 . . . . . . . . 5530 1 7 . 1 1 1 1 C H4' H 1 4.360 . . 1 . . . . . . . . 5530 1 8 . 1 1 1 1 C H5' H 1 4.105 . . 2 . . . . . . . . 5530 1 9 . 1 1 1 1 C H5'' H 1 3.953 . . 2 . . . . . . . . 5530 1 10 . 1 1 1 1 C H2' H 1 4.494 . . 1 . . . . . . . . 5530 1 11 . 1 1 2 2 C H41 H 1 7.100 . . 1 . . . . . . . . 5530 1 12 . 1 1 2 2 C H42 H 1 8.457 . . 1 . . . . . . . . 5530 1 13 . 1 1 2 2 C H5 H 1 5.711 . . 1 . . . . . . . . 5530 1 14 . 1 1 2 2 C H6 H 1 7.980 . . 1 . . . . . . . . 5530 1 15 . 1 1 2 2 C H1' H 1 5.588 . . 1 . . . . . . . . 5530 1 16 . 1 1 2 2 C H3' H 1 4.695 . . 1 . . . . . . . . 5530 1 17 . 1 1 2 2 C H2' H 1 4.599 . . 1 . . . . . . . . 5530 1 18 . 1 1 2 2 C H4' H 1 4.457 . . 1 . . . . . . . . 5530 1 19 . 1 1 3 3 A H61 H 1 7.710 . . 1 . . . . . . . . 5530 1 20 . 1 1 3 3 A H62 H 1 6.293 . . 1 . . . . . . . . 5530 1 21 . 1 1 3 3 A H1' H 1 5.934 . . 1 . . . . . . . . 5530 1 22 . 1 1 3 3 A H8 H 1 8.049 . . 1 . . . . . . . . 5530 1 23 . 1 1 3 3 A H2 H 1 7.024 . . 1 . . . . . . . . 5530 1 24 . 1 1 3 3 A H3' H 1 4.777 . . 1 . . . . . . . . 5530 1 25 . 1 1 3 3 A H2' H 1 4.727 . . 1 . . . . . . . . 5530 1 26 . 1 1 3 3 A H4' H 1 4.539 . . 1 . . . . . . . . 5530 1 27 . 1 1 3 3 A H5' H 1 4.219 . . 2 . . . . . . . . 5530 1 28 . 1 1 4 4 G H1 H 1 12.59 . . 1 . . . . . . . . 5530 1 29 . 1 1 4 4 G H21 H 1 6.165 . . 1 . . . . . . . . 5530 1 30 . 1 1 4 4 G H22 H 1 8.24 . . 1 . . . . . . . . 5530 1 31 . 1 1 4 4 G H1' H 1 5.567 . . 1 . . . . . . . . 5530 1 32 . 1 1 4 4 G H8 H 1 7.209 . . 1 . . . . . . . . 5530 1 33 . 1 1 4 4 G H2' H 1 4.598 . . 1 . . . . . . . . 5530 1 34 . 1 1 4 4 G H4' H 1 4.467 . . 1 . . . . . . . . 5530 1 35 . 1 1 4 4 G H3' H 1 4.447 . . 1 . . . . . . . . 5530 1 36 . 1 1 5 5 A H61 H 1 7.707 . . 1 . . . . . . . . 5530 1 37 . 1 1 5 5 A H62 H 1 6.779 . . 1 . . . . . . . . 5530 1 38 . 1 1 5 5 A H2 H 1 7.840 . . 1 . . . . . . . . 5530 1 39 . 1 1 5 5 A H8 H 1 7.516 . . 1 . . . . . . . . 5530 1 40 . 1 1 5 5 A H1' H 1 5.831 . . 1 . . . . . . . . 5530 1 41 . 1 1 5 5 A H3' H 1 4.386 . . 1 . . . . . . . . 5530 1 42 . 1 1 5 5 A H4' H 1 4.469 . . 1 . . . . . . . . 5530 1 43 . 1 1 5 5 A H2' H 1 4.628 . . 1 . . . . . . . . 5530 1 44 . 1 1 5 5 A H5' H 1 4.076 . . 2 . . . . . . . . 5530 1 45 . 1 1 6 6 OMC HN41 H 1 6.89 . . 1 . . . . . . . . 5530 1 46 . 1 1 6 6 OMC HN42 H 1 7.28 . . 1 . . . . . . . . 5530 1 47 . 1 1 6 6 OMC H5 H 1 5.326 . . 1 . . . . . . . . 5530 1 48 . 1 1 6 6 OMC H6 H 1 7.555 . . 1 . . . . . . . . 5530 1 49 . 1 1 6 6 OMC H1' H 1 5.538 . . 1 . . . . . . . . 5530 1 50 . 1 1 6 6 OMC HM21 H 1 3.647 . . 2 . . . . . . . . 5530 1 51 . 1 1 6 6 OMC H3' H 1 4.389 . . 1 . . . . . . . . 5530 1 52 . 1 1 6 6 OMC H2' H 1 4.285 . . 1 . . . . . . . . 5530 1 53 . 1 1 6 6 OMC H4' H 1 3.842 . . 1 . . . . . . . . 5530 1 54 . 1 1 7 7 U H1' H 1 5.606 . . 1 . . . . . . . . 5530 1 55 . 1 1 7 7 U H5 H 1 5.430 . . 1 . . . . . . . . 5530 1 56 . 1 1 7 7 U H6 H 1 7.581 . . 1 . . . . . . . . 5530 1 57 . 1 1 7 7 U H2' H 1 4.229 . . 1 . . . . . . . . 5530 1 58 . 1 1 7 7 U H3' H 1 4.451 . . 1 . . . . . . . . 5530 1 59 . 1 1 7 7 U H4' H 1 4.367 . . 1 . . . . . . . . 5530 1 60 . 1 1 8 8 OMG H1' H 1 5.652 . . 1 . . . . . . . . 5530 1 61 . 1 1 8 8 OMG H8 H 1 8.191 . . 1 . . . . . . . . 5530 1 62 . 1 1 8 8 OMG H3' H 1 4.712 . . 1 . . . . . . . . 5530 1 63 . 1 1 8 8 OMG H2' H 1 4.472 . . 1 . . . . . . . . 5530 1 64 . 1 1 8 8 OMG HM21 H 1 3.356 . . 2 . . . . . . . . 5530 1 65 . 1 1 8 8 OMG H4' H 1 4.011 . . 1 . . . . . . . . 5530 1 66 . 1 1 8 8 OMG H5' H 1 3.892 . . 2 . . . . . . . . 5530 1 67 . 1 1 8 8 OMG H5'' H 1 3.750 . . 2 . . . . . . . . 5530 1 68 . 1 1 9 9 A H1' H 1 5.557 . . 1 . . . . . . . . 5530 1 69 . 1 1 9 9 A H8 H 1 7.938 . . 1 . . . . . . . . 5530 1 70 . 1 1 9 9 A H2 H 1 8.01 . . 1 . . . . . . . . 5530 1 71 . 1 1 9 9 A H3' H 1 4.792 . . 1 . . . . . . . . 5530 1 72 . 1 1 9 9 A H2' H 1 4.496 . . 1 . . . . . . . . 5530 1 73 . 1 1 9 9 A H4' H 1 4.323 . . 1 . . . . . . . . 5530 1 74 . 1 1 10 10 A H1' H 1 5.891 . . 1 . . . . . . . . 5530 1 75 . 1 1 10 10 A H8 H 1 8.069 . . 1 . . . . . . . . 5530 1 76 . 1 1 10 10 A H3' H 1 4.924 . . 1 . . . . . . . . 5530 1 77 . 1 1 10 10 A H2' H 1 4.792 . . 1 . . . . . . . . 5530 1 78 . 1 1 10 10 A H4' H 1 4.457 . . 1 . . . . . . . . 5530 1 79 . 1 1 10 10 A H5' H 1 4.065 . . 2 . . . . . . . . 5530 1 80 . 1 1 10 10 A H2 H 1 8.12 . . 1 . . . . . . . . 5530 1 81 . 1 1 11 11 G H8 H 1 7.994 . . 1 . . . . . . . . 5530 1 82 . 1 1 11 11 G H1' H 1 5.848 . . 1 . . . . . . . . 5530 1 83 . 1 1 11 11 G H3' H 1 4.848 . . 1 . . . . . . . . 5530 1 84 . 1 1 11 11 G H2' H 1 4.829 . . 1 . . . . . . . . 5530 1 85 . 1 1 11 11 G H5' H 1 4.332 . . 2 . . . . . . . . 5530 1 86 . 1 1 11 11 G H4' H 1 4.574 . . 1 . . . . . . . . 5530 1 87 . 1 1 12 12 A H8 H 1 8.221 . . 1 . . . . . . . . 5530 1 88 . 1 1 12 12 A H1' H 1 5.700 . . 1 . . . . . . . . 5530 1 89 . 1 1 12 12 A H2 H 1 8.192 . . 1 . . . . . . . . 5530 1 90 . 1 1 12 12 A H2' H 1 4.650 . . 1 . . . . . . . . 5530 1 91 . 1 1 12 12 A H4' H 1 4.561 . . 1 . . . . . . . . 5530 1 92 . 1 1 12 12 A H3' H 1 4.442 . . 1 . . . . . . . . 5530 1 93 . 1 1 12 12 A H5' H 1 4.382 . . 2 . . . . . . . . 5530 1 94 . 1 1 13 13 U H3 H 1 14.681 . . 1 . . . . . . . . 5530 1 95 . 1 1 13 13 U H1' H 1 5.411 . . 1 . . . . . . . . 5530 1 96 . 1 1 13 13 U H5 H 1 5.311 . . 1 . . . . . . . . 5530 1 97 . 1 1 13 13 U H6 H 1 7.707 . . 1 . . . . . . . . 5530 1 98 . 1 1 13 13 U H2' H 1 4.369 . . 1 . . . . . . . . 5530 1 99 . 1 1 13 13 U H3' H 1 4.442 . . 1 . . . . . . . . 5530 1 100 . 1 1 14 14 5MC HN41 H 1 6.739 . . 1 . . . . . . . . 5530 1 101 . 1 1 14 14 5MC HN42 H 1 8.447 . . 1 . . . . . . . . 5530 1 102 . 1 1 14 14 5MC H1' H 1 5.594 . . 1 . . . . . . . . 5530 1 103 . 1 1 14 14 5MC H6 H 1 7.786 . . 1 . . . . . . . . 5530 1 104 . 1 1 14 14 5MC H2' H 1 4.279 . . 1 . . . . . . . . 5530 1 105 . 1 1 14 14 5MC H3' H 1 4.531 . . 1 . . . . . . . . 5530 1 106 . 1 1 14 14 5MC HM51 H 1 1.682 . . 2 . . . . . . . . 5530 1 107 . 1 1 15 15 U H3 H 1 13.306 . . 1 . . . . . . . . 5530 1 108 . 1 1 15 15 U H5 H 1 5.312 . . 1 . . . . . . . . 5530 1 109 . 1 1 15 15 U H6 H 1 7.788 . . 1 . . . . . . . . 5530 1 110 . 1 1 15 15 U H1' H 1 5.519 . . 1 . . . . . . . . 5530 1 111 . 1 1 15 15 U H3' H 1 4.628 . . 1 . . . . . . . . 5530 1 112 . 1 1 15 15 U H2' H 1 4.603 . . 1 . . . . . . . . 5530 1 113 . 1 1 16 16 G H1 H 1 12.395 . . 1 . . . . . . . . 5530 1 114 . 1 1 16 16 G H21 H 1 5.909 . . 1 . . . . . . . . 5530 1 115 . 1 1 16 16 G H22 H 1 7.951 . . 1 . . . . . . . . 5530 1 116 . 1 1 16 16 G H8 H 1 7.697 . . 1 . . . . . . . . 5530 1 117 . 1 1 16 16 G H1' H 1 5.744 . . 1 . . . . . . . . 5530 1 118 . 1 1 16 16 G H3' H 1 4.547 . . 1 . . . . . . . . 5530 1 119 . 1 1 16 16 G H2' H 1 4.514 . . 1 . . . . . . . . 5530 1 120 . 1 1 17 17 G H1 H 1 13.14 . . 1 . . . . . . . . 5530 1 121 . 1 1 17 17 G H1' H 1 5.774 . . 1 . . . . . . . . 5530 1 122 . 1 1 17 17 G H8 H 1 7.393 . . 1 . . . . . . . . 5530 1 123 . 1 1 17 17 G H3' H 1 4.211 . . 1 . . . . . . . . 5530 1 124 . 1 1 17 17 G H2' H 1 4.056 . . 1 . . . . . . . . 5530 1 stop_ save_