################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5651 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 . 5651 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 8 8 GLN N N 15 118.502 . . 1 . . . . 86 . . . 5651 1 2 . 1 1 8 8 GLN H H 1 7.611 . . 1 . . . . 86 . . . 5651 1 3 . 1 1 8 8 GLN NE2 N 15 108.619 . . 1 . . . . 86 . . . 5651 1 4 . 1 1 8 8 GLN HE21 H 1 6.656 . . 2 . . . . 86 . . . 5651 1 5 . 1 1 8 8 GLN HE22 H 1 6.632 . . 2 . . . . 86 . . . 5651 1 6 . 1 1 9 9 VAL N N 15 125.533 . . 1 . . . . 87 . . . 5651 1 7 . 1 1 9 9 VAL H H 1 8.403 . . 1 . . . . 87 . . . 5651 1 8 . 1 1 10 10 LYS N N 15 119.185 . . 1 . . . . 88 . . . 5651 1 9 . 1 1 10 10 LYS H H 1 8.170 . . 1 . . . . 88 . . . 5651 1 10 . 1 1 11 11 ALA N N 15 119.740 . . 1 . . . . 89 . . . 5651 1 11 . 1 1 11 11 ALA H H 1 8.892 . . 1 . . . . 89 . . . 5651 1 12 . 1 1 12 12 LEU N N 15 125.687 . . 1 . . . . 90 . . . 5651 1 13 . 1 1 12 12 LEU H H 1 9.378 . . 1 . . . . 90 . . . 5651 1 14 . 1 1 13 13 TYR N N 15 111.851 . . 1 . . . . 91 . . . 5651 1 15 . 1 1 13 13 TYR H H 1 6.862 . . 1 . . . . 91 . . . 5651 1 16 . 1 1 14 14 ASP N N 15 117.403 . . 1 . . . . 92 . . . 5651 1 17 . 1 1 14 14 ASP H H 1 8.297 . . 1 . . . . 92 . . . 5651 1 18 . 1 1 15 15 PHE N N 15 120.791 . . 1 . . . . 93 . . . 5651 1 19 . 1 1 15 15 PHE H H 1 8.301 . . 1 . . . . 93 . . . 5651 1 20 . 1 1 16 16 LEU N N 15 119.454 . . 1 . . . . 94 . . . 5651 1 21 . 1 1 16 16 LEU H H 1 7.774 . . 1 . . . . 94 . . . 5651 1 22 . 1 1 18 18 ARG N N 15 124.341 . . 1 . . . . 96 . . . 5651 1 23 . 1 1 18 18 ARG H H 1 8.003 . . 1 . . . . 96 . . . 5651 1 24 . 1 1 19 19 GLU N N 15 121.945 . . 1 . . . . 97 . . . 5651 1 25 . 1 1 19 19 GLU H H 1 7.789 . . 1 . . . . 97 . . . 5651 1 26 . 1 1 21 21 GLY N N 15 123.316 . . 1 . . . . 99 . . . 5651 1 27 . 1 1 21 21 GLY H H 1 8.246 . . 1 . . . . 99 . . . 5651 1 28 . 1 1 22 22 ASN N N 15 124.687 . . 1 . . . . 100 . . . 5651 1 29 . 1 1 22 22 ASN H H 1 8.553 . . 1 . . . . 100 . . . 5651 1 30 . 1 1 22 22 ASN ND2 N 15 111.043 . . 1 . . . . 100 . . . 5651 1 31 . 1 1 22 22 ASN HD21 H 1 7.417 . . 2 . . . . 100 . . . 5651 1 32 . 1 1 22 22 ASN HD22 H 1 6.742 . . 2 . . . . 100 . . . 5651 1 33 . 1 1 23 23 LEU N N 15 115.012 . . 1 . . . . 101 . . . 5651 1 34 . 1 1 23 23 LEU H H 1 9.011 . . 1 . . . . 101 . . . 5651 1 35 . 1 1 24 24 ALA N N 15 118.885 . . 1 . . . . 102 . . . 5651 1 36 . 1 1 24 24 ALA H H 1 8.732 . . 1 . . . . 102 . . . 5651 1 37 . 1 1 25 25 LEU N N 15 123.451 . . 1 . . . . 103 . . . 5651 1 38 . 1 1 25 25 LEU H H 1 8.646 . . 1 . . . . 103 . . . 5651 1 39 . 1 1 26 26 LYS N N 15 121.102 . . 1 . . . . 104 . . . 5651 1 40 . 1 1 26 26 LYS H H 1 8.019 . . 1 . . . . 104 . . . 5651 1 41 . 1 1 27 27 ARG N N 15 126.841 . . 1 . . . . 105 . . . 5651 1 42 . 1 1 27 27 ARG H H 1 9.144 . . 1 . . . . 105 . . . 5651 1 43 . 1 1 28 28 ALA N N 15 122.245 . . 1 . . . . 106 . . . 5651 1 44 . 1 1 28 28 ALA H H 1 8.298 . . 1 . . . . 106 . . . 5651 1 45 . 1 1 29 29 GLU N N 15 122.248 . . 1 . . . . 107 . . . 5651 1 46 . 1 1 29 29 GLU H H 1 8.904 . . 1 . . . . 107 . . . 5651 1 47 . 1 1 30 30 GLU N N 15 118.502 . . 1 . . . . 108 . . . 5651 1 48 . 1 1 30 30 GLU H H 1 7.611 . . 1 . . . . 108 . . . 5651 1 49 . 1 1 31 31 TYR N N 15 121.127 . . 1 . . . . 109 . . . 5651 1 50 . 1 1 31 31 TYR H H 1 8.912 . . 1 . . . . 109 . . . 5651 1 51 . 1 1 32 32 LEU N N 15 115.572 . . 1 . . . . 110 . . . 5651 1 52 . 1 1 32 32 LEU H H 1 8.633 . . 1 . . . . 110 . . . 5651 1 53 . 1 1 33 33 ILE N N 15 130.998 . . 1 . . . . 111 . . . 5651 1 54 . 1 1 33 33 ILE H H 1 8.263 . . 1 . . . . 111 . . . 5651 1 55 . 1 1 34 34 LEU N N 15 124.983 . . 1 . . . . 112 . . . 5651 1 56 . 1 1 34 34 LEU H H 1 8.603 . . 1 . . . . 112 . . . 5651 1 57 . 1 1 35 35 GLU N N 15 122.209 . . 1 . . . . 113 . . . 5651 1 58 . 1 1 35 35 GLU H H 1 8.488 . . 1 . . . . 113 . . . 5651 1 59 . 1 1 36 36 ARG N N 15 124.937 . . 1 . . . . 114 . . . 5651 1 60 . 1 1 36 36 ARG H H 1 8.949 . . 1 . . . . 114 . . . 5651 1 61 . 1 1 37 37 CYS N N 15 118.946 . . 1 . . . . 115 . . . 5651 1 62 . 1 1 37 37 CYS H H 1 8.215 . . 1 . . . . 115 . . . 5651 1 63 . 1 1 38 38 ASP N N 15 126.222 . . 1 . . . . 116 . . . 5651 1 64 . 1 1 38 38 ASP H H 1 8.884 . . 1 . . . . 116 . . . 5651 1 65 . 1 1 40 40 HIS N N 15 116.321 . . 1 . . . . 118 . . . 5651 1 66 . 1 1 40 40 HIS H H 1 8.787 . . 1 . . . . 118 . . . 5651 1 67 . 1 1 41 41 TRP N N 15 122.440 . . 1 . . . . 119 . . . 5651 1 68 . 1 1 41 41 TRP H H 1 8.398 . . 1 . . . . 119 . . . 5651 1 69 . 1 1 41 41 TRP NE1 N 15 128.399 . . 1 . . . . 119 . . . 5651 1 70 . 1 1 41 41 TRP HE1 H 1 9.995 . . 2 . . . . 119 . . . 5651 1 71 . 1 1 42 42 TRP N N 15 124.528 . . 1 . . . . 120 . . . 5651 1 72 . 1 1 42 42 TRP H H 1 9.077 . . 1 . . . . 120 . . . 5651 1 73 . 1 1 42 42 TRP NE1 N 15 128.672 . . 1 . . . . 120 . . . 5651 1 74 . 1 1 42 42 TRP HE1 H 1 9.497 . . 2 . . . . 120 . . . 5651 1 75 . 1 1 43 43 LYS N N 15 123.022 . . 1 . . . . 121 . . . 5651 1 76 . 1 1 43 43 LYS H H 1 8.914 . . 1 . . . . 121 . . . 5651 1 77 . 1 1 44 44 ALA N N 15 131.440 . . 1 . . . . 122 . . . 5651 1 78 . 1 1 44 44 ALA H H 1 9.473 . . 1 . . . . 122 . . . 5651 1 79 . 1 1 45 45 ARG N N 15 118.800 . . 1 . . . . 123 . . . 5651 1 80 . 1 1 45 45 ARG H H 1 9.148 . . 1 . . . . 123 . . . 5651 1 81 . 1 1 46 46 ASP N N 15 126.528 . . 1 . . . . 124 . . . 5651 1 82 . 1 1 46 46 ASP H H 1 9.070 . . 1 . . . . 124 . . . 5651 1 83 . 1 1 47 47 ARG N N 15 116.486 . . 1 . . . . 125 . . . 5651 1 84 . 1 1 47 47 ARG H H 1 8.848 . . 1 . . . . 125 . . . 5651 1 85 . 1 1 48 48 PHE N N 15 120.096 . . 1 . . . . 126 . . . 5651 1 86 . 1 1 48 48 PHE H H 1 8.134 . . 1 . . . . 126 . . . 5651 1 87 . 1 1 49 49 GLY N N 15 107.713 . . 1 . . . . 127 . . . 5651 1 88 . 1 1 49 49 GLY H H 1 8.121 . . 1 . . . . 127 . . . 5651 1 89 . 1 1 50 50 ASN N N 15 121.872 . . 1 . . . . 128 . . . 5651 1 90 . 1 1 50 50 ASN H H 1 8.926 . . 1 . . . . 128 . . . 5651 1 91 . 1 1 50 50 ASN ND2 N 15 120.237 . . 1 . . . . 128 . . . 5651 1 92 . 1 1 50 50 ASN HD21 H 1 9.256 . . 2 . . . . 128 . . . 5651 1 93 . 1 1 50 50 ASN HD22 H 1 7.337 . . 2 . . . . 128 . . . 5651 1 94 . 1 1 51 51 GLU N N 15 118.564 . . 1 . . . . 129 . . . 5651 1 95 . 1 1 51 51 GLU H H 1 8.637 . . 1 . . . . 129 . . . 5651 1 96 . 1 1 52 52 GLY N N 15 107.046 . . 1 . . . . 130 . . . 5651 1 97 . 1 1 52 52 GLY H H 1 8.657 . . 1 . . . . 130 . . . 5651 1 98 . 1 1 53 53 LEU N N 15 119.908 . . 1 . . . . 131 . . . 5651 1 99 . 1 1 53 53 LEU H H 1 8.703 . . 1 . . . . 131 . . . 5651 1 100 . 1 1 54 54 ILE N N 15 115.274 . . 1 . . . . 132 . . . 5651 1 101 . 1 1 54 54 ILE H H 1 9.626 . . 1 . . . . 132 . . . 5651 1 102 . 1 1 56 56 SER N N 15 121.061 . . 1 . . . . 134 . . . 5651 1 103 . 1 1 56 56 SER H H 1 8.205 . . 1 . . . . 134 . . . 5651 1 104 . 1 1 57 57 ASN N N 15 114.915 . . 1 . . . . 135 . . . 5651 1 105 . 1 1 57 57 ASN H H 1 7.997 . . 1 . . . . 135 . . . 5651 1 106 . 1 1 57 57 ASN ND2 N 15 111.859 . . 1 . . . . 135 . . . 5651 1 107 . 1 1 57 57 ASN HD21 H 1 7.574 . . 2 . . . . 135 . . . 5651 1 108 . 1 1 57 57 ASN HD22 H 1 6.862 . . 2 . . . . 135 . . . 5651 1 109 . 1 1 58 58 TYR N N 15 119.255 . . 1 . . . . 136 . . . 5651 1 110 . 1 1 58 58 TYR H H 1 7.743 . . 1 . . . . 136 . . . 5651 1 111 . 1 1 59 59 VAL N N 15 109.227 . . 1 . . . . 137 . . . 5651 1 112 . 1 1 59 59 VAL H H 1 7.153 . . 1 . . . . 137 . . . 5651 1 113 . 1 1 60 60 THR N N 15 112.507 . . 1 . . . . 138 . . . 5651 1 114 . 1 1 60 60 THR H H 1 8.551 . . 1 . . . . 138 . . . 5651 1 115 . 1 1 61 61 GLU N N 15 115.595 . . 1 . . . . 139 . . . 5651 1 116 . 1 1 61 61 GLU H H 1 7.507 . . 1 . . . . 139 . . . 5651 1 117 . 1 1 62 62 ASN N N 15 122.045 . . 1 . . . . 140 . . . 5651 1 118 . 1 1 62 62 ASN H H 1 8.667 . . 1 . . . . 140 . . . 5651 1 119 . 1 1 62 62 ASN ND2 N 15 111.471 . . 1 . . . . 140 . . . 5651 1 120 . 1 1 62 62 ASN HD21 H 1 7.472 . . 2 . . . . 140 . . . 5651 1 121 . 1 1 62 62 ASN HD22 H 1 6.654 . . 2 . . . . 140 . . . 5651 1 122 . 1 1 63 63 ARG N N 15 123.492 . . 1 . . . . 141 . . . 5651 1 123 . 1 1 63 63 ARG H H 1 8.608 . . 1 . . . . 141 . . . 5651 1 124 . 1 1 64 64 LEU N N 15 124.281 . . 1 . . . . 142 . . . 5651 1 125 . 1 1 64 64 LEU H H 1 9.174 . . 1 . . . . 142 . . . 5651 1 126 . 1 1 65 65 ALA N N 15 129.907 . . 1 . . . . 143 . . . 5651 1 127 . 1 1 65 65 ALA H H 1 7.721 . . 1 . . . . 143 . . . 5651 1 stop_ save_