################################### # 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 27037 _Assigned_chem_shift_list.ID 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 $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 1 '2D 1H-15N HSQC' . . . 27037 1 3 '2D 1H-13C HSQC CT aliphatic' . . . 27037 1 5 '3D HN(CA)CO' . . . 27037 1 6 '3D 1H-15N NOESY' . . . 27037 1 8 '3D CBCA(CO)NH' . . . 27037 1 9 '3D HNCACB' . . . 27037 1 10 '3D HBHA(CO)NH' . . . 27037 1 11 '3D HNCO' . . . 27037 1 12 '3D HNCA' . . . 27037 1 13 '3D HN(CO)CA' . . . 27037 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 3 $SPARKY . . 27037 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 38 38 ALA H H 1 7.50 0.02 . 1 . . . . 39 ALA H . 27037 1 2 . 1 1 38 38 ALA HA H 1 4.26 0.02 . 1 . . . . 39 ALA HA . 27037 1 3 . 1 1 38 38 ALA HB1 H 1 1.45 0.02 . 1 . . . . 39 ALA MB . 27037 1 4 . 1 1 38 38 ALA HB2 H 1 1.45 0.02 . 1 . . . . 39 ALA MB . 27037 1 5 . 1 1 38 38 ALA HB3 H 1 1.45 0.02 . 1 . . . . 39 ALA MB . 27037 1 6 . 1 1 38 38 ALA C C 13 178.8 0.2 . 1 . . . . 39 ALA C . 27037 1 7 . 1 1 38 38 ALA CA C 13 55.0 0.2 . 1 . . . . 39 ALA CA . 27037 1 8 . 1 1 38 38 ALA CB C 13 18.7 0.2 . 1 . . . . 39 ALA CB . 27037 1 9 . 1 1 38 38 ALA N N 15 123.9 0.2 . 1 . . . . 39 ALA N . 27037 1 10 . 1 1 41 41 ALA H H 1 8.18 0.02 . 1 . . . . 42 ALA H . 27037 1 11 . 1 1 41 41 ALA HA H 1 4.20 0.02 . 1 . . . . 42 ALA HA . 27037 1 12 . 1 1 41 41 ALA HB1 H 1 1.74 0.02 . 1 . . . . 42 ALA MB . 27037 1 13 . 1 1 41 41 ALA HB2 H 1 1.74 0.02 . 1 . . . . 42 ALA MB . 27037 1 14 . 1 1 41 41 ALA HB3 H 1 1.74 0.02 . 1 . . . . 42 ALA MB . 27037 1 15 . 1 1 41 41 ALA C C 13 181.5 0.2 . 1 . . . . 42 ALA C . 27037 1 16 . 1 1 41 41 ALA CA C 13 54.9 0.2 . 1 . . . . 42 ALA CA . 27037 1 17 . 1 1 41 41 ALA CB C 13 18.9 0.2 . 1 . . . . 42 ALA CB . 27037 1 18 . 1 1 41 41 ALA N N 15 122.7 0.2 . 1 . . . . 42 ALA N . 27037 1 19 . 1 1 42 42 ALA H H 1 8.47 0.02 . 1 . . . . 43 ALA H . 27037 1 20 . 1 1 42 42 ALA HA H 1 4.16 0.02 . 1 . . . . 43 ALA HA . 27037 1 21 . 1 1 42 42 ALA HB1 H 1 1.63 0.02 . 1 . . . . 43 ALA MB . 27037 1 22 . 1 1 42 42 ALA HB2 H 1 1.63 0.02 . 1 . . . . 43 ALA MB . 27037 1 23 . 1 1 42 42 ALA HB3 H 1 1.63 0.02 . 1 . . . . 43 ALA MB . 27037 1 24 . 1 1 42 42 ALA C C 13 178.8 0.2 . 1 . . . . 43 ALA C . 27037 1 25 . 1 1 42 42 ALA CA C 13 55.3 0.2 . 1 . . . . 43 ALA CA . 27037 1 26 . 1 1 42 42 ALA CB C 13 19.1 0.2 . 1 . . . . 43 ALA CB . 27037 1 27 . 1 1 42 42 ALA N N 15 124.3 0.2 . 1 . . . . 43 ALA N . 27037 1 28 . 1 1 49 49 ALA H H 1 8.75 0.02 . 1 . . . . 50 ALA H . 27037 1 29 . 1 1 49 49 ALA HA H 1 4.06 0.02 . 1 . . . . 50 ALA HA . 27037 1 30 . 1 1 49 49 ALA HB1 H 1 0.86 0.02 . 1 . . . . 50 ALA MB . 27037 1 31 . 1 1 49 49 ALA HB2 H 1 0.86 0.02 . 1 . . . . 50 ALA MB . 27037 1 32 . 1 1 49 49 ALA HB3 H 1 0.86 0.02 . 1 . . . . 50 ALA MB . 27037 1 33 . 1 1 49 49 ALA C C 13 178.8 0.2 . 1 . . . . 50 ALA C . 27037 1 34 . 1 1 49 49 ALA CA C 13 52.5 0.2 . 1 . . . . 50 ALA CA . 27037 1 35 . 1 1 49 49 ALA CB C 13 18.4 0.2 . 1 . . . . 50 ALA CB . 27037 1 36 . 1 1 49 49 ALA N N 15 120.1 0.2 . 1 . . . . 50 ALA N . 27037 1 37 . 1 1 97 97 ALA H H 1 8.07 0.02 . 1 . . . . 98 ALA H . 27037 1 38 . 1 1 97 97 ALA HA H 1 4.26 0.02 . 1 . . . . 98 ALA HA . 27037 1 39 . 1 1 97 97 ALA HB1 H 1 1.36 0.02 . 1 . . . . 98 ALA MB . 27037 1 40 . 1 1 97 97 ALA HB2 H 1 1.36 0.02 . 1 . . . . 98 ALA MB . 27037 1 41 . 1 1 97 97 ALA HB3 H 1 1.36 0.02 . 1 . . . . 98 ALA MB . 27037 1 42 . 1 1 97 97 ALA C C 13 177.8 0.2 . 1 . . . . 98 ALA C . 27037 1 43 . 1 1 97 97 ALA CA C 13 52.9 0.2 . 1 . . . . 98 ALA CA . 27037 1 44 . 1 1 97 97 ALA CB C 13 19.2 0.2 . 1 . . . . 98 ALA CB . 27037 1 45 . 1 1 97 97 ALA N N 15 125.2 0.2 . 1 . . . . 98 ALA N . 27037 1 46 . 1 1 113 113 ALA H H 1 8.16 0.02 . 1 . . . . 114 ALA H . 27037 1 47 . 1 1 113 113 ALA HA H 1 4.26 0.02 . 1 . . . . 114 ALA HA . 27037 1 48 . 1 1 113 113 ALA HB1 H 1 1.43 0.02 . 1 . . . . 114 ALA MB . 27037 1 49 . 1 1 113 113 ALA HB2 H 1 1.43 0.02 . 1 . . . . 114 ALA MB . 27037 1 50 . 1 1 113 113 ALA HB3 H 1 1.43 0.02 . 1 . . . . 114 ALA MB . 27037 1 51 . 1 1 113 113 ALA C C 13 178.5 0.2 . 1 . . . . 114 ALA C . 27037 1 52 . 1 1 113 113 ALA CA C 13 53.3 0.2 . 1 . . . . 114 ALA CA . 27037 1 53 . 1 1 113 113 ALA CB C 13 18.9 0.2 . 1 . . . . 114 ALA CB . 27037 1 54 . 1 1 113 113 ALA N N 15 123.5 0.2 . 1 . . . . 114 ALA N . 27037 1 55 . 1 1 129 129 ALA H H 1 7.81 0.02 . 1 . . . . 130 ALA H . 27037 1 56 . 1 1 129 129 ALA HA H 1 3.57 0.02 . 1 . . . . 130 ALA HA . 27037 1 57 . 1 1 129 129 ALA HB1 H 1 0.93 0.02 . 1 . . . . 130 ALA MB . 27037 1 58 . 1 1 129 129 ALA HB2 H 1 0.93 0.02 . 1 . . . . 130 ALA MB . 27037 1 59 . 1 1 129 129 ALA HB3 H 1 0.93 0.02 . 1 . . . . 130 ALA MB . 27037 1 60 . 1 1 129 129 ALA C C 13 178.3 0.2 . 1 . . . . 130 ALA C . 27037 1 61 . 1 1 129 129 ALA CA C 13 54.8 0.2 . 1 . . . . 130 ALA CA . 27037 1 62 . 1 1 129 129 ALA CB C 13 18.9 0.2 . 1 . . . . 130 ALA CB . 27037 1 63 . 1 1 129 129 ALA N N 15 123.9 0.2 . 1 . . . . 130 ALA N . 27037 1 64 . 1 1 133 133 ALA H H 1 7.68 0.02 . 1 . . . . 134 ALA H . 27037 1 65 . 1 1 133 133 ALA HA H 1 5.11 0.02 . 1 . . . . 134 ALA HA . 27037 1 66 . 1 1 133 133 ALA HB1 H 1 0.95 0.02 . 1 . . . . 134 ALA MB . 27037 1 67 . 1 1 133 133 ALA HB2 H 1 0.95 0.02 . 1 . . . . 134 ALA MB . 27037 1 68 . 1 1 133 133 ALA HB3 H 1 0.95 0.02 . 1 . . . . 134 ALA MB . 27037 1 69 . 1 1 133 133 ALA C C 13 175.1 0.2 . 1 . . . . 134 ALA C . 27037 1 70 . 1 1 133 133 ALA CA C 13 51.1 0.2 . 1 . . . . 134 ALA CA . 27037 1 71 . 1 1 133 133 ALA CB C 13 23.0 0.2 . 1 . . . . 134 ALA CB . 27037 1 72 . 1 1 133 133 ALA N N 15 124.9 0.2 . 1 . . . . 134 ALA N . 27037 1 73 . 1 1 142 142 ALA H H 1 8.69 0.02 . 1 . . . . 143 ALA H . 27037 1 74 . 1 1 142 142 ALA HA H 1 5.01 0.02 . 1 . . . . 143 ALA HA . 27037 1 75 . 1 1 142 142 ALA HB1 H 1 1.21 0.02 . 1 . . . . 143 ALA MB . 27037 1 76 . 1 1 142 142 ALA HB2 H 1 1.21 0.02 . 1 . . . . 143 ALA MB . 27037 1 77 . 1 1 142 142 ALA HB3 H 1 1.21 0.02 . 1 . . . . 143 ALA MB . 27037 1 78 . 1 1 142 142 ALA C C 13 178.5 0.2 . 1 . . . . 143 ALA C . 27037 1 79 . 1 1 142 142 ALA CA C 13 51.0 0.2 . 1 . . . . 143 ALA CA . 27037 1 80 . 1 1 142 142 ALA CB C 13 20.3 0.2 . 1 . . . . 143 ALA CB . 27037 1 81 . 1 1 142 142 ALA N N 15 129.9 0.2 . 1 . . . . 143 ALA N . 27037 1 82 . 1 1 143 143 ALA H H 1 8.71 0.02 . 1 . . . . 144 ALA H . 27037 1 83 . 1 1 143 143 ALA HA H 1 4.09 0.02 . 1 . . . . 144 ALA HA . 27037 1 84 . 1 1 143 143 ALA HB1 H 1 1.37 0.02 . 1 . . . . 144 ALA MB . 27037 1 85 . 1 1 143 143 ALA HB2 H 1 1.37 0.02 . 1 . . . . 144 ALA MB . 27037 1 86 . 1 1 143 143 ALA HB3 H 1 1.37 0.02 . 1 . . . . 144 ALA MB . 27037 1 87 . 1 1 143 143 ALA C C 13 177.9 0.2 . 1 . . . . 144 ALA C . 27037 1 88 . 1 1 143 143 ALA CA C 13 52.5 0.2 . 1 . . . . 144 ALA CA . 27037 1 89 . 1 1 143 143 ALA CB C 13 19.9 0.2 . 1 . . . . 144 ALA CB . 27037 1 90 . 1 1 143 143 ALA N N 15 123.9 0.2 . 1 . . . . 144 ALA N . 27037 1 91 . 1 1 156 156 ALA H H 1 8.59 0.02 . 1 . . . . 157 ALA H . 27037 1 92 . 1 1 156 156 ALA HA H 1 5.24 0.02 . 1 . . . . 157 ALA HA . 27037 1 93 . 1 1 156 156 ALA HB1 H 1 1.60 0.02 . 1 . . . . 157 ALA MB . 27037 1 94 . 1 1 156 156 ALA HB2 H 1 1.60 0.02 . 1 . . . . 157 ALA MB . 27037 1 95 . 1 1 156 156 ALA HB3 H 1 1.60 0.02 . 1 . . . . 157 ALA MB . 27037 1 96 . 1 1 156 156 ALA C C 13 177.1 0.2 . 1 . . . . 157 ALA C . 27037 1 97 . 1 1 156 156 ALA CA C 13 51.8 0.2 . 1 . . . . 157 ALA CA . 27037 1 98 . 1 1 156 156 ALA CB C 13 19.5 0.2 . 1 . . . . 157 ALA CB . 27037 1 99 . 1 1 156 156 ALA N N 15 129.0 0.2 . 1 . . . . 157 ALA N . 27037 1 100 . 1 1 164 164 ALA H H 1 9.40 0.02 . 1 . . . . 165 ALA H . 27037 1 101 . 1 1 164 164 ALA HA H 1 4.79 0.02 . 1 . . . . 165 ALA HA . 27037 1 102 . 1 1 164 164 ALA HB1 H 1 1.38 0.02 . 1 . . . . 165 ALA MB . 27037 1 103 . 1 1 164 164 ALA HB2 H 1 1.38 0.02 . 1 . . . . 165 ALA MB . 27037 1 104 . 1 1 164 164 ALA HB3 H 1 1.38 0.02 . 1 . . . . 165 ALA MB . 27037 1 105 . 1 1 164 164 ALA C C 13 174.6 0.2 . 1 . . . . 165 ALA C . 27037 1 106 . 1 1 164 164 ALA CA C 13 51.4 0.2 . 1 . . . . 165 ALA CA . 27037 1 107 . 1 1 164 164 ALA CB C 13 23.8 0.2 . 1 . . . . 165 ALA CB . 27037 1 108 . 1 1 164 164 ALA N N 15 126.3 0.2 . 1 . . . . 165 ALA N . 27037 1 109 . 1 1 204 204 ALA H H 1 8.49 0.02 . 1 . . . . 205 ALA H . 27037 1 110 . 1 1 204 204 ALA HA H 1 4.46 0.02 . 1 . . . . 205 ALA HA . 27037 1 111 . 1 1 204 204 ALA HB1 H 1 1.40 0.02 . 1 . . . . 205 ALA MB . 27037 1 112 . 1 1 204 204 ALA HB2 H 1 1.40 0.02 . 1 . . . . 205 ALA MB . 27037 1 113 . 1 1 204 204 ALA HB3 H 1 1.40 0.02 . 1 . . . . 205 ALA MB . 27037 1 114 . 1 1 204 204 ALA C C 13 176.3 0.2 . 1 . . . . 205 ALA C . 27037 1 115 . 1 1 204 204 ALA CA C 13 52.2 0.2 . 1 . . . . 205 ALA CA . 27037 1 116 . 1 1 204 204 ALA CB C 13 19.2 0.2 . 1 . . . . 205 ALA CB . 27037 1 117 . 1 1 204 204 ALA N N 15 127.8 0.2 . 1 . . . . 205 ALA N . 27037 1 stop_ save_