################################### # 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_bL12_S89C_LBT_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode bL12_S89C_LBT_shift_list _Assigned_chem_shift_list.Entry_ID 27948 _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 $DSS _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' . . . 27948 1 2 '3D HNCA' . . . 27948 1 3 '3D HN(CO)CA' . . . 27948 1 4 '3D HNCACB' . . . 27948 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 1 $CcpNMR . . 27948 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.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 53 53 THR H H 1 8.1114 . . . . . . . . 52 T HN . 27948 1 2 . 1 1 53 53 THR N N 15 112.1802 . . . . . . . . 52 T N . 27948 1 3 . 1 1 54 54 GLU H H 1 6.7600 . . . . . . . . 53 E HN . 27948 1 4 . 1 1 54 54 GLU N N 15 121.4930 . . . . . . . . 53 E N . 27948 1 5 . 1 1 55 55 PHE H H 1 9.2042 . . . . . . . . 54 F HN . 27948 1 6 . 1 1 55 55 PHE N N 15 120.0948 . . . . . . . . 54 F N . 27948 1 7 . 1 1 56 56 ASP H H 1 8.4298 . . . . . . . . 55 D HN . 27948 1 8 . 1 1 56 56 ASP N N 15 119.1530 . . . . . . . . 55 D N . 27948 1 9 . 1 1 57 57 VAL H H 1 7.5782 . . . . . . . . 56 V HN . 27948 1 10 . 1 1 57 57 VAL N N 15 117.8282 . . . . . . . . 56 V N . 27948 1 11 . 1 1 58 58 ILE H H 1 7.4525 . . . . . . . . 57 I HN . 27948 1 12 . 1 1 58 58 ILE N N 15 126.9872 . . . . . . . . 57 I N . 27948 1 13 . 1 1 62 62 ALA H H 1 5.5453 . . . . . . . . 61 A HN . 27948 1 14 . 1 1 62 62 ALA N N 15 119.7744 . . . . . . . . 61 A N . 27948 1 15 . 1 1 63 63 GLY H H 1 5.6331 . . . . . . . . 62 G HN . 27948 1 16 . 1 1 63 63 GLY N N 15 99.5155 . . . . . . . . 62 G N . 27948 1 17 . 1 1 64 64 ALA H H 1 7.2907 . . . . . . . . 63 A HN . 27948 1 18 . 1 1 64 64 ALA N N 15 119.7387 . . . . . . . . 63 A N . 27948 1 19 . 1 1 65 65 ASN H H 1 8.3447 . . . . . . . . 64 N HN . 27948 1 20 . 1 1 65 65 ASN N N 15 119.9567 . . . . . . . . 64 N N . 27948 1 21 . 1 1 66 66 LYS H H 1 6.4907 . . . . . . . . 65 K HN . 27948 1 22 . 1 1 66 66 LYS N N 15 119.8064 . . . . . . . . 65 K N . 27948 1 23 . 1 1 67 67 VAL H H 1 6.9472 . . . . . . . . 66 V HN . 27948 1 24 . 1 1 67 67 VAL N N 15 115.9324 . . . . . . . . 66 V N . 27948 1 25 . 1 1 68 68 ALA H H 1 6.4216 . . . . . . . . 67 A HN . 27948 1 26 . 1 1 68 68 ALA N N 15 121.3368 . . . . . . . . 67 A N . 27948 1 27 . 1 1 69 69 VAL H H 1 6.6859 . . . . . . . . 68 V HN . 27948 1 28 . 1 1 69 69 VAL N N 15 119.7449 . . . . . . . . 68 V N . 27948 1 29 . 1 1 70 70 ILE H H 1 7.4230 . . . . . . . . 69 I HN . 27948 1 30 . 1 1 70 70 ILE N N 15 120.3907 . . . . . . . . 69 I N . 27948 1 31 . 1 1 71 71 LYS H H 1 7.2182 . . . . . . . . 70 K HN . 27948 1 32 . 1 1 71 71 LYS N N 15 118.4807 . . . . . . . . 70 K N . 27948 1 33 . 1 1 72 72 ALA H H 1 7.5596 . . . . . . . . 71 A HN . 27948 1 34 . 1 1 72 72 ALA N N 15 122.6404 . . . . . . . . 71 A N . 27948 1 35 . 1 1 73 73 VAL H H 1 8.6372 . . . . . . . . 72 V HN . 27948 1 36 . 1 1 73 73 VAL N N 15 119.5265 . . . . . . . . 72 V N . 27948 1 37 . 1 1 74 74 ARG H H 1 9.3593 . . . . . . . . 73 R HN . 27948 1 38 . 1 1 74 74 ARG N N 15 124.0182 . . . . . . . . 73 R N . 27948 1 39 . 1 1 75 75 GLY H H 1 8.9178 . . . . . . . . 74 G HN . 27948 1 40 . 1 1 75 75 GLY N N 15 107.4522 . . . . . . . . 74 G N . 27948 1 41 . 1 1 76 76 ALA H H 1 8.3878 . . . . . . . . 75 A HN . 27948 1 42 . 1 1 76 76 ALA N N 15 120.2016 . . . . . . . . 75 A N . 27948 1 43 . 1 1 77 77 THR H H 1 9.2249 . . . . . . . . 76 T HN . 27948 1 44 . 1 1 77 77 THR N N 15 104.9013 . . . . . . . . 76 T N . 27948 1 45 . 1 1 78 78 GLY H H 1 10.4428 . . . . . . . . 77 G HN . 27948 1 46 . 1 1 78 78 GLY N N 15 114.1791 . . . . . . . . 77 G N . 27948 1 47 . 1 1 79 79 LEU H H 1 11.0783 . . . . . . . . 78 L HN . 27948 1 48 . 1 1 79 79 LEU N N 15 124.5196 . . . . . . . . 78 L N . 27948 1 49 . 1 1 94 94 ALA H H 1 13.9288 . . . . . . . . 93 A HN . 27948 1 50 . 1 1 94 94 ALA N N 15 111.0532 . . . . . . . . 93 A N . 27948 1 51 . 1 1 95 95 LEU H H 1 6.8420 . . . . . . . . 94 L HN . 27948 1 52 . 1 1 95 95 LEU N N 15 120.6947 . . . . . . . . 94 L N . 27948 1 53 . 1 1 96 96 LYS H H 1 6.7510 . . . . . . . . 95 K HN . 27948 1 54 . 1 1 96 96 LYS N N 15 114.0865 . . . . . . . . 95 K N . 27948 1 55 . 1 1 97 97 GLU H H 1 9.4306 . . . . . . . . 96 E HN . 27948 1 56 . 1 1 97 97 GLU N N 15 122.1697 . . . . . . . . 96 E N . 27948 1 57 . 1 1 98 98 GLY H H 1 8.0853 . . . . . . . . 97 G HN . 27948 1 58 . 1 1 98 98 GLY N N 15 113.7392 . . . . . . . . 97 G N . 27948 1 59 . 1 1 99 99 VAL H H 1 9.0631 . . . . . . . . 98 V HN . 27948 1 60 . 1 1 99 99 VAL N N 15 114.7475 . . . . . . . . 98 V N . 27948 1 61 . 1 1 100 100 SER H H 1 9.0722 . . . . . . . . 99 S HN . 27948 1 62 . 1 1 100 100 SER N N 15 115.9839 . . . . . . . . 99 S N . 27948 1 63 . 1 1 101 101 LYS H H 1 8.9899 . . . . . . . . 100 K HN . 27948 1 64 . 1 1 101 101 LYS N N 15 121.6974 . . . . . . . . 100 K N . 27948 1 65 . 1 1 102 102 ASP H H 1 8.2799 . . . . . . . . 101 D HN . 27948 1 66 . 1 1 102 102 ASP N N 15 116.0602 . . . . . . . . 101 D N . 27948 1 67 . 1 1 103 103 ASP H H 1 7.8219 . . . . . . . . 102 D HN . 27948 1 68 . 1 1 103 103 ASP N N 15 122.1400 . . . . . . . . 102 D N . 27948 1 69 . 1 1 104 104 ALA H H 1 8.6136 . . . . . . . . 103 A HN . 27948 1 70 . 1 1 104 104 ALA N N 15 123.5679 . . . . . . . . 103 A N . 27948 1 71 . 1 1 105 105 GLU H H 1 8.0232 . . . . . . . . 104 E HN . 27948 1 72 . 1 1 105 105 GLU N N 15 116.1867 . . . . . . . . 104 E N . 27948 1 73 . 1 1 106 106 ALA H H 1 7.6309 . . . . . . . . 105 A HN . 27948 1 74 . 1 1 106 106 ALA N N 15 121.6746 . . . . . . . . 105 A N . 27948 1 75 . 1 1 107 107 LEU H H 1 7.6298 . . . . . . . . 106 L HN . 27948 1 76 . 1 1 107 107 LEU N N 15 120.7290 . . . . . . . . 106 L N . 27948 1 77 . 1 1 108 108 LYS H H 1 7.9174 . . . . . . . . 107 K HN . 27948 1 78 . 1 1 108 108 LYS N N 15 118.9414 . . . . . . . . 107 K N . 27948 1 79 . 1 1 113 113 GLU H H 1 7.6754 . . . . . . . . 112 E HN . 27948 1 80 . 1 1 113 113 GLU N N 15 121.3392 . . . . . . . . 112 E N . 27948 1 81 . 1 1 114 114 ALA H H 1 6.3117 . . . . . . . . 113 A HN . 27948 1 82 . 1 1 114 114 ALA N N 15 118.0847 . . . . . . . . 113 A N . 27948 1 83 . 1 1 115 115 GLY H H 1 6.9143 . . . . . . . . 114 G HN . 27948 1 84 . 1 1 115 115 GLY N N 15 105.1897 . . . . . . . . 114 G N . 27948 1 85 . 1 1 116 116 ALA H H 1 6.3805 . . . . . . . . 115 A HN . 27948 1 86 . 1 1 116 116 ALA N N 15 120.5282 . . . . . . . . 115 A N . 27948 1 87 . 1 1 117 117 GLU H H 1 6.2271 . . . . . . . . 116 E HN . 27948 1 88 . 1 1 117 117 GLU N N 15 116.3924 . . . . . . . . 116 E N . 27948 1 89 . 1 1 118 118 VAL H H 1 7.8369 . . . . . . . . 117 V HN . 27948 1 90 . 1 1 118 118 VAL N N 15 124.1968 . . . . . . . . 117 V N . 27948 1 91 . 1 1 119 119 GLU H H 1 6.9801 . . . . . . . . 118 E HN . 27948 1 92 . 1 1 119 119 GLU N N 15 123.7387 . . . . . . . . 118 E N . 27948 1 93 . 1 1 120 120 VAL H H 1 7.4580 . . . . . . . . 119 V HN . 27948 1 94 . 1 1 120 120 VAL N N 15 124.9151 . . . . . . . . 119 V N . 27948 1 stop_ save_