################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 19116 _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' 1 $sample_1 isotropic 19116 1 2 '3D HNCA' 1 $sample_1 isotropic 19116 1 3 '3D HN(CO)CA' 1 $sample_1 isotropic 19116 1 4 '3D HNCACB' 1 $sample_1 isotropic 19116 1 5 '3D HN(CO)CACB' 1 $sample_1 isotropic 19116 1 6 '3D HNCO' 1 $sample_1 isotropic 19116 1 7 '3D HCACO' 1 $sample_1 isotropic 19116 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 3 3 GLN H H 1 8.222 0.000 . 1 . . . . 2 Gln H . 19116 1 2 . 1 1 3 3 GLN N N 15 122.208 0.000 . 1 . . . . 2 Gln N . 19116 1 3 . 1 1 4 4 ARG H H 1 9.691 0.000 . 1 . . . . 3 Arg H . 19116 1 4 . 1 1 4 4 ARG N N 15 123.376 0.000 . 1 . . . . 3 Arg N . 19116 1 5 . 1 1 5 5 THR H H 1 8.519 0.000 . 1 . . . . 4 Thr H . 19116 1 6 . 1 1 5 5 THR N N 15 120.945 0.000 . 1 . . . . 4 Thr N . 19116 1 7 . 1 1 7 7 LYS H H 1 9.358 0.000 . 1 . . . . 6 Lys H . 19116 1 8 . 1 1 7 7 LYS N N 15 124.140 0.000 . 1 . . . . 6 Lys N . 19116 1 9 . 1 1 8 8 ILE H H 1 8.409 0.000 . 1 . . . . 7 Ile H . 19116 1 10 . 1 1 8 8 ILE N N 15 122.403 0.000 . 1 . . . . 7 Ile N . 19116 1 11 . 1 1 9 9 GLN H H 1 9.084 0.000 . 1 . . . . 8 Gln H . 19116 1 12 . 1 1 9 9 GLN N N 15 124.237 0.000 . 1 . . . . 8 Gln N . 19116 1 13 . 1 1 10 10 VAL H H 1 9.426 0.000 . 1 . . . . 9 Val H . 19116 1 14 . 1 1 10 10 VAL N N 15 124.112 0.000 . 1 . . . . 9 Val N . 19116 1 15 . 1 1 11 11 TYR H H 1 8.748 0.000 . 1 . . . . 10 Tyr H . 19116 1 16 . 1 1 11 11 TYR N N 15 123.212 0.000 . 1 . . . . 10 Tyr N . 19116 1 17 . 1 1 12 12 SER H H 1 9.110 0.000 . 1 . . . . 11 Ser H . 19116 1 18 . 1 1 12 12 SER N N 15 113.742 0.000 . 1 . . . . 11 Ser N . 19116 1 19 . 1 1 13 13 ARG H H 1 8.927 0.000 . 1 . . . . 12 Arg H . 19116 1 20 . 1 1 13 13 ARG N N 15 122.733 0.000 . 1 . . . . 12 Arg N . 19116 1 21 . 1 1 14 14 HIS H H 1 8.356 0.000 . 1 . . . . 13 His H . 19116 1 22 . 1 1 14 14 HIS N N 15 114.134 0.000 . 1 . . . . 13 His N . 19116 1 23 . 1 1 16 16 ALA H H 1 9.019 0.000 . 1 . . . . 15 Ala H . 19116 1 24 . 1 1 16 16 ALA N N 15 127.470 0.000 . 1 . . . . 15 Ala N . 19116 1 25 . 1 1 18 18 ASN H H 1 8.911 0.000 . 1 . . . . 17 Asn H . 19116 1 26 . 1 1 18 18 ASN N N 15 123.537 0.000 . 1 . . . . 17 Asn N . 19116 1 27 . 1 1 19 19 GLY H H 1 8.978 0.000 . 1 . . . . 18 Gly H . 19116 1 28 . 1 1 19 19 GLY N N 15 109.110 0.000 . 1 . . . . 18 Gly N . 19116 1 29 . 1 1 20 20 LYS H H 1 7.989 0.000 . 1 . . . . 19 Lys H . 19116 1 30 . 1 1 20 20 LYS N N 15 121.636 0.000 . 1 . . . . 19 Lys N . 19116 1 31 . 1 1 21 21 SER H H 1 8.462 0.000 . 1 . . . . 20 Ser H . 19116 1 32 . 1 1 21 21 SER N N 15 120.421 0.000 . 1 . . . . 20 Ser N . 19116 1 33 . 1 1 23 23 PHE H H 1 10.555 0.000 . 1 . . . . 22 Phe H . 19116 1 34 . 1 1 23 23 PHE N N 15 120.815 0.000 . 1 . . . . 22 Phe N . 19116 1 35 . 1 1 25 25 ASN H H 1 8.517 0.000 . 1 . . . . 24 Asn H . 19116 1 36 . 1 1 25 25 ASN N N 15 122.503 0.000 . 1 . . . . 24 Asn N . 19116 1 37 . 1 1 26 26 CYS H H 1 9.740 0.000 . 1 . . . . 25 Cys H . 19116 1 38 . 1 1 26 26 CYS N N 15 120.675 0.000 . 1 . . . . 25 Cys N . 19116 1 39 . 1 1 27 27 TYR H H 1 9.813 0.000 . 1 . . . . 26 Tyr H . 19116 1 40 . 1 1 27 27 TYR N N 15 129.561 0.000 . 1 . . . . 26 Tyr N . 19116 1 41 . 1 1 29 29 SER H H 1 8.993 0.000 . 1 . . . . 28 Ser H . 19116 1 42 . 1 1 29 29 SER N N 15 117.585 0.000 . 1 . . . . 28 Ser N . 19116 1 43 . 1 1 30 30 GLY H H 1 8.487 0.000 . 1 . . . . 29 Gly H . 19116 1 44 . 1 1 30 30 GLY N N 15 108.151 0.000 . 1 . . . . 29 Gly N . 19116 1 45 . 1 1 31 31 PHE H H 1 7.418 0.000 . 1 . . . . 30 Phe H . 19116 1 46 . 1 1 31 31 PHE N N 15 110.967 0.000 . 1 . . . . 30 Phe N . 19116 1 47 . 1 1 34 34 SER H H 1 8.990 0.000 . 1 . . . . 33 Ser H . 19116 1 48 . 1 1 34 34 SER N N 15 112.531 0.000 . 1 . . . . 33 Ser N . 19116 1 49 . 1 1 35 35 ASP H H 1 7.394 0.000 . 1 . . . . 34 Asp H . 19116 1 50 . 1 1 35 35 ASP N N 15 121.432 0.000 . 1 . . . . 34 Asp N . 19116 1 51 . 1 1 37 37 GLU H H 1 8.220 0.000 . 1 . . . . 36 Glu H . 19116 1 52 . 1 1 37 37 GLU N N 15 126.200 0.000 . 1 . . . . 36 Glu N . 19116 1 53 . 1 1 38 38 VAL H H 1 7.889 0.000 . 1 . . . . 37 Val H . 19116 1 54 . 1 1 38 38 VAL N N 15 125.174 0.000 . 1 . . . . 37 Val N . 19116 1 55 . 1 1 40 40 LEU H H 1 9.111 0.000 . 1 . . . . 39 Leu H . 19116 1 56 . 1 1 40 40 LEU N N 15 121.606 0.000 . 1 . . . . 39 Leu N . 19116 1 57 . 1 1 41 41 LEU H H 1 9.049 0.000 . 1 . . . . 40 Leu H . 19116 1 58 . 1 1 41 41 LEU N N 15 120.566 0.000 . 1 . . . . 40 Leu N . 19116 1 59 . 1 1 43 43 ASN H H 1 9.872 0.000 . 1 . . . . 42 Asn H . 19116 1 60 . 1 1 43 43 ASN N N 15 128.443 0.000 . 1 . . . . 42 Asn N . 19116 1 61 . 1 1 44 44 GLY H H 1 8.926 0.000 . 1 . . . . 43 Gly H . 19116 1 62 . 1 1 44 44 GLY N N 15 102.561 0.000 . 1 . . . . 43 Gly N . 19116 1 63 . 1 1 45 45 GLU H H 1 7.923 0.000 . 1 . . . . 44 Glu H . 19116 1 64 . 1 1 45 45 GLU N N 15 121.007 0.000 . 1 . . . . 44 Glu N . 19116 1 65 . 1 1 46 46 ARG H H 1 8.784 0.000 . 1 . . . . 45 Arg H . 19116 1 66 . 1 1 46 46 ARG N N 15 124.689 0.000 . 1 . . . . 45 Arg N . 19116 1 67 . 1 1 47 47 ILE H H 1 8.948 0.000 . 1 . . . . 46 Ile H . 19116 1 68 . 1 1 47 47 ILE N N 15 128.934 0.000 . 1 . . . . 46 Ile N . 19116 1 69 . 1 1 48 48 GLU H H 1 8.599 0.000 . 1 . . . . 47 Glu H . 19116 1 70 . 1 1 48 48 GLU N N 15 126.496 0.000 . 1 . . . . 47 Glu N . 19116 1 71 . 1 1 49 49 LYS H H 1 8.093 0.000 . 1 . . . . 48 Lys H . 19116 1 72 . 1 1 49 49 LYS N N 15 119.647 0.000 . 1 . . . . 48 Lys N . 19116 1 73 . 1 1 50 50 VAL H H 1 7.942 0.000 . 1 . . . . 49 Val H . 19116 1 74 . 1 1 50 50 VAL N N 15 123.958 0.000 . 1 . . . . 49 Val N . 19116 1 75 . 1 1 51 51 GLU H H 1 8.475 0.000 . 1 . . . . 50 Glu H . 19116 1 76 . 1 1 51 51 GLU N N 15 126.742 0.000 . 1 . . . . 50 Glu N . 19116 1 77 . 1 1 52 52 HIS H H 1 8.140 0.000 . 1 . . . . 51 His H . 19116 1 78 . 1 1 52 52 HIS N N 15 111.736 0.000 . 1 . . . . 51 His N . 19116 1 79 . 1 1 53 53 SER H H 1 9.150 0.000 . 1 . . . . 52 Ser H . 19116 1 80 . 1 1 53 53 SER N N 15 116.741 0.000 . 1 . . . . 52 Ser N . 19116 1 81 . 1 1 54 54 ASP H H 1 8.591 0.000 . 1 . . . . 53 Asp H . 19116 1 82 . 1 1 54 54 ASP N N 15 118.647 0.000 . 1 . . . . 53 Asp N . 19116 1 83 . 1 1 55 55 LEU H H 1 8.703 0.000 . 1 . . . . 54 Leu H . 19116 1 84 . 1 1 55 55 LEU N N 15 126.028 0.000 . 1 . . . . 54 Leu N . 19116 1 85 . 1 1 56 56 SER H H 1 6.920 0.000 . 1 . . . . 55 Ser H . 19116 1 86 . 1 1 56 56 SER N N 15 117.837 0.000 . 1 . . . . 55 Ser N . 19116 1 87 . 1 1 57 57 PHE H H 1 6.907 0.000 . 1 . . . . 56 Phe H . 19116 1 88 . 1 1 57 57 PHE N N 15 112.304 0.000 . 1 . . . . 56 Phe N . 19116 1 89 . 1 1 58 58 SER H H 1 8.951 0.000 . 1 . . . . 57 Ser H . 19116 1 90 . 1 1 58 58 SER N N 15 114.870 0.000 . 1 . . . . 57 Ser N . 19116 1 91 . 1 1 60 60 ASP H H 1 7.566 0.000 . 1 . . . . 59 Asp H . 19116 1 92 . 1 1 60 60 ASP N N 15 117.000 0.000 . 1 . . . . 59 Asp N . 19116 1 93 . 1 1 61 61 TRP H H 1 7.879 0.000 . 1 . . . . 60 Trp H . 19116 1 94 . 1 1 61 61 TRP HE1 H 1 10.651 0.000 . 1 . . . . 60 Trp HE1 . 19116 1 95 . 1 1 61 61 TRP N N 15 110.948 0.000 . 1 . . . . 60 Trp N . 19116 1 96 . 1 1 61 61 TRP NE1 N 15 130.261 0.000 . 1 . . . . 60 Trp NE1 . 19116 1 97 . 1 1 62 62 SER H H 1 8.315 0.000 . 1 . . . . 61 Ser H . 19116 1 98 . 1 1 62 62 SER N N 15 117.031 0.000 . 1 . . . . 61 Ser N . 19116 1 99 . 1 1 63 63 PHE H H 1 8.414 0.000 . 1 . . . . 62 Phe H . 19116 1 100 . 1 1 63 63 PHE N N 15 121.470 0.000 . 1 . . . . 62 Phe N . 19116 1 101 . 1 1 64 64 TYR H H 1 7.659 0.000 . 1 . . . . 63 Tyr H . 19116 1 102 . 1 1 64 64 TYR N N 15 110.008 0.000 . 1 . . . . 63 Tyr N . 19116 1 103 . 1 1 65 65 LEU H H 1 9.474 0.000 . 1 . . . . 64 Leu H . 19116 1 104 . 1 1 65 65 LEU N N 15 120.840 0.000 . 1 . . . . 64 Leu N . 19116 1 105 . 1 1 66 66 LEU H H 1 8.683 0.000 . 1 . . . . 65 Leu H . 19116 1 106 . 1 1 66 66 LEU N N 15 121.963 0.000 . 1 . . . . 65 Leu N . 19116 1 107 . 1 1 67 67 TYR H H 1 9.325 0.000 . 1 . . . . 66 Tyr H . 19116 1 108 . 1 1 67 67 TYR N N 15 127.860 0.000 . 1 . . . . 66 Tyr N . 19116 1 109 . 1 1 68 68 TYR H H 1 9.026 0.000 . 1 . . . . 67 Tyr H . 19116 1 110 . 1 1 68 68 TYR N N 15 116.346 0.000 . 1 . . . . 67 Tyr N . 19116 1 111 . 1 1 69 69 THR H H 1 8.472 0.000 . 1 . . . . 68 Thr H . 19116 1 112 . 1 1 69 69 THR N N 15 112.508 0.000 . 1 . . . . 68 Thr N . 19116 1 113 . 1 1 70 70 GLU H H 1 8.532 0.000 . 1 . . . . 69 Glu H . 19116 1 114 . 1 1 70 70 GLU N N 15 129.223 0.000 . 1 . . . . 69 Glu N . 19116 1 115 . 1 1 71 71 PHE H H 1 8.730 0.000 . 1 . . . . 70 Phe H . 19116 1 116 . 1 1 71 71 PHE N N 15 125.127 0.000 . 1 . . . . 70 Phe N . 19116 1 117 . 1 1 72 72 THR H H 1 8.257 0.000 . 1 . . . . 71 Thr H . 19116 1 118 . 1 1 72 72 THR N N 15 117.416 0.000 . 1 . . . . 71 Thr N . 19116 1 119 . 1 1 74 74 THR H H 1 8.121 0.000 . 1 . . . . 73 Thr H . 19116 1 120 . 1 1 74 74 THR N N 15 110.293 0.000 . 1 . . . . 73 Thr N . 19116 1 121 . 1 1 76 76 LYS H H 1 7.886 0.000 . 1 . . . . 75 Lys H . 19116 1 122 . 1 1 76 76 LYS N N 15 113.843 0.000 . 1 . . . . 75 Lys N . 19116 1 123 . 1 1 77 77 ASP H H 1 7.246 0.000 . 1 . . . . 76 Asp H . 19116 1 124 . 1 1 77 77 ASP N N 15 118.150 0.000 . 1 . . . . 76 Asp N . 19116 1 125 . 1 1 79 79 TYR H H 1 9.525 0.000 . 1 . . . . 78 Tyr H . 19116 1 126 . 1 1 79 79 TYR N N 15 124.026 0.000 . 1 . . . . 78 Tyr N . 19116 1 127 . 1 1 80 80 ALA H H 1 8.931 0.000 . 1 . . . . 79 Ala H . 19116 1 128 . 1 1 80 80 ALA N N 15 121.383 0.000 . 1 . . . . 79 Ala N . 19116 1 129 . 1 1 81 81 CYS H H 1 9.191 0.000 . 1 . . . . 80 Cys H . 19116 1 130 . 1 1 81 81 CYS N N 15 119.996 0.000 . 1 . . . . 80 Cys N . 19116 1 131 . 1 1 82 82 ARG H H 1 9.483 0.000 . 1 . . . . 81 Arg H . 19116 1 132 . 1 1 82 82 ARG N N 15 128.759 0.000 . 1 . . . . 81 Arg N . 19116 1 133 . 1 1 83 83 VAL H H 1 9.188 0.000 . 1 . . . . 82 Val H . 19116 1 134 . 1 1 83 83 VAL N N 15 128.183 0.000 . 1 . . . . 82 Val N . 19116 1 135 . 1 1 84 84 ASN H H 1 9.170 0.000 . 1 . . . . 83 Asn H . 19116 1 136 . 1 1 84 84 ASN N N 15 123.622 0.000 . 1 . . . . 83 Asn N . 19116 1 137 . 1 1 85 85 HIS H H 1 7.823 0.000 . 1 . . . . 84 His H . 19116 1 138 . 1 1 85 85 HIS N N 15 122.875 0.000 . 1 . . . . 84 His N . 19116 1 139 . 1 1 86 86 VAL H H 1 8.124 0.000 . 1 . . . . 85 Val H . 19116 1 140 . 1 1 86 86 VAL N N 15 125.349 0.000 . 1 . . . . 85 Val N . 19116 1 141 . 1 1 87 87 THR H H 1 7.545 0.000 . 1 . . . . 86 Thr H . 19116 1 142 . 1 1 87 87 THR N N 15 110.529 0.000 . 1 . . . . 86 Thr N . 19116 1 143 . 1 1 88 88 LEU H H 1 8.126 0.000 . 1 . . . . 87 Leu H . 19116 1 144 . 1 1 88 88 LEU N N 15 123.336 0.000 . 1 . . . . 87 Leu N . 19116 1 145 . 1 1 90 90 GLN H H 1 7.621 0.000 . 1 . . . . 89 Gln H . 19116 1 146 . 1 1 90 90 GLN N N 15 117.479 0.000 . 1 . . . . 89 Gln N . 19116 1 147 . 1 1 92 92 LYS H H 1 8.888 0.000 . 1 . . . . 91 Lys H . 19116 1 148 . 1 1 92 92 LYS N N 15 125.292 0.000 . 1 . . . . 91 Lys N . 19116 1 149 . 1 1 93 93 ILE H H 1 8.607 0.000 . 1 . . . . 92 Ile H . 19116 1 150 . 1 1 93 93 ILE N N 15 125.299 0.000 . 1 . . . . 92 Ile N . 19116 1 151 . 1 1 94 94 VAL H H 1 9.131 0.000 . 1 . . . . 93 Val H . 19116 1 152 . 1 1 94 94 VAL N N 15 129.783 0.000 . 1 . . . . 93 Val N . 19116 1 153 . 1 1 95 95 LYS H H 1 8.943 0.000 . 1 . . . . 94 Lys H . 19116 1 154 . 1 1 95 95 LYS N N 15 128.135 0.000 . 1 . . . . 94 Lys N . 19116 1 155 . 1 1 96 96 TRP H H 1 9.114 0.000 . 1 . . . . 95 Trp H . 19116 1 156 . 1 1 96 96 TRP HE1 H 1 10.719 0.000 . 1 . . . . 95 Trp HE1 . 19116 1 157 . 1 1 96 96 TRP N N 15 122.993 0.000 . 1 . . . . 95 Trp N . 19116 1 158 . 1 1 96 96 TRP NE1 N 15 129.701 0.000 . 1 . . . . 95 Trp NE1 . 19116 1 159 . 1 1 97 97 ASP H H 1 8.543 0.000 . 1 . . . . 96 Asp H . 19116 1 160 . 1 1 97 97 ASP N N 15 132.395 0.000 . 1 . . . . 96 Asp N . 19116 1 161 . 1 1 99 99 ASP H H 1 8.628 0.000 . 1 . . . . 98 Asp H . 19116 1 162 . 1 1 99 99 ASP N N 15 120.374 0.000 . 1 . . . . 98 Asp N . 19116 1 163 . 1 1 100 100 MET H H 1 7.902 0.000 . 1 . . . . 99 Met H . 19116 1 164 . 1 1 100 100 MET N N 15 122.144 0.000 . 1 . . . . 99 Met N . 19116 1 stop_ save_