################################### # 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 17444 _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' . . . 17444 1 2 '3D HNCA' . . . 17444 1 3 '3D HNCACB' . . . 17444 1 4 '3D CBCA(CO)NH' . . . 17444 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 ARG H H 1 7.913 . . 1 . . . . 2132 R HN . 17444 1 2 . 1 1 1 1 ARG CA C 13 56.030 . . 1 . . . . 2132 R CA . 17444 1 3 . 1 1 1 1 ARG CB C 13 30.160 . . 1 . . . . 2132 R CB . 17444 1 4 . 1 1 1 1 ARG N N 15 116.060 . . 1 . . . . 2132 R N . 17444 1 5 . 1 1 2 2 SER H H 1 7.932 . . 1 . . . . 2133 S HN . 17444 1 6 . 1 1 2 2 SER C C 13 175.320 . . . . . . . 2133 S CO . 17444 1 7 . 1 1 2 2 SER CA C 13 60.620 . . 1 . . . . 2133 S CA . 17444 1 8 . 1 1 2 2 SER CB C 13 63.240 . . 1 . . . . 2133 S CB . 17444 1 9 . 1 1 2 2 SER N N 15 116.060 . . 1 . . . . 2133 S N . 17444 1 10 . 1 1 3 3 THR H H 1 7.844 . . 1 . . . . 2134 T HN . 17444 1 11 . 1 1 3 3 THR C C 13 175.230 . . . . . . . 2134 T CO . 17444 1 12 . 1 1 3 3 THR CA C 13 64.600 . . 1 . . . . 2134 T CA . 17444 1 13 . 1 1 3 3 THR CB C 13 68.900 . . 1 . . . . 2134 T CB . 17444 1 14 . 1 1 3 3 THR N N 15 115.410 . . 1 . . . . 2134 T N . 17444 1 15 . 1 1 4 4 ASP H H 1 7.860 . . 1 . . . . 2135 D HN . 17444 1 16 . 1 1 4 4 ASP C C 13 177.510 . . . . . . . 2135 D CO . 17444 1 17 . 1 1 4 4 ASP CA C 13 56.180 . . 1 . . . . 2135 D CA . 17444 1 18 . 1 1 4 4 ASP CB C 13 40.750 . . 1 . . . . 2135 D CB . 17444 1 19 . 1 1 4 4 ASP N N 15 122.480 . . 1 . . . . 2135 D N . 17444 1 20 . 1 1 5 5 VAL H H 1 7.753 . . 1 . . . . 2136 V HN . 17444 1 21 . 1 1 5 5 VAL C C 13 177.590 . . . . . . . 2136 V CO . 17444 1 22 . 1 1 5 5 VAL CA C 13 64.610 . . 1 . . . . 2136 V CA . 17444 1 23 . 1 1 5 5 VAL CB C 13 31.780 . . 1 . . . . 2136 V CB . 17444 1 24 . 1 1 5 5 VAL N N 15 117.910 . . 1 . . . . 2136 V N . 17444 1 25 . 1 1 6 6 ALA H H 1 8.235 . . 1 . . . . 2137 A HN . 17444 1 26 . 1 1 6 6 ALA C C 13 177.840 . . . . . . . 2137 A CO . 17444 1 27 . 1 1 6 6 ALA CA C 13 55.740 . . 1 . . . . 2137 A CA . 17444 1 28 . 1 1 6 6 ALA CB C 13 18.460 . . 1 . . . . 2137 A CB . 17444 1 29 . 1 1 6 6 ALA N N 15 123.810 . . 1 . . . . 2137 A N . 17444 1 30 . 1 1 7 7 ALA H H 1 7.792 . . 1 . . . . 2138 A HN . 17444 1 31 . 1 1 7 7 ALA C C 13 176.450 . . . . . . . 2138 A CO . 17444 1 32 . 1 1 7 7 ALA CA C 13 54.510 . . 1 . . . . 2138 A CA . 17444 1 33 . 1 1 7 7 ALA CB C 13 18.550 . . 1 . . . . 2138 A CB . 17444 1 34 . 1 1 7 7 ALA N N 15 117.260 . . 1 . . . . 2138 A N . 17444 1 35 . 1 1 8 8 VAL H H 1 7.131 . . 1 . . . . 2139 V HN . 17444 1 36 . 1 1 8 8 VAL C C 13 176.330 . . . . . . . 2139 V CO . 17444 1 37 . 1 1 8 8 VAL CA C 13 63.460 . . 1 . . . . 2139 V CA . 17444 1 38 . 1 1 8 8 VAL CB C 13 32.840 . . 1 . . . . 2139 V CB . 17444 1 39 . 1 1 8 8 VAL N N 15 111.110 . . 1 . . . . 2139 V N . 17444 1 40 . 1 1 9 9 VAL H H 1 7.928 . . 1 . . . . 2140 V HN . 17444 1 41 . 1 1 9 9 VAL C C 13 176.930 . . . . . . . 2140 V CO . 17444 1 42 . 1 1 9 9 VAL CA C 13 66.270 . . 1 . . . . 2140 V CA . 17444 1 43 . 1 1 9 9 VAL CB C 13 32.300 . . 1 . . . . 2140 V CB . 17444 1 44 . 1 1 9 9 VAL N N 15 116.750 . . 1 . . . . 2140 V N . 17444 1 45 . 1 1 10 10 VAL H H 1 8.321 . . 1 . . . . 2141 V HN . 17444 1 46 . 1 1 10 10 VAL CA C 13 69.420 . . 1 . . . . 2141 V CA . 17444 1 47 . 1 1 10 10 VAL CB C 13 28.540 . . 1 . . . . 2141 V CB . 17444 1 48 . 1 1 10 10 VAL N N 15 118.250 . . 1 . . . . 2141 V N . 17444 1 49 . 1 1 11 11 PRO C C 13 177.400 . . . . . . . 2142 P CO . 17444 1 50 . 1 1 11 11 PRO CA C 13 66.710 . . 1 . . . . 2142 P CA . 17444 1 51 . 1 1 11 11 PRO CB C 13 31.060 . . 1 . . . . 2142 P CB . 17444 1 52 . 1 1 12 12 ILE H H 1 6.913 . . 1 . . . . 2143 I HN . 17444 1 53 . 1 1 12 12 ILE C C 13 177.150 . . . . . . . 2143 I CO . 17444 1 54 . 1 1 12 12 ILE CA C 13 65.540 . . 1 . . . . 2143 I CA . 17444 1 55 . 1 1 12 12 ILE CB C 13 36.990 . . 1 . . . . 2143 I CB . 17444 1 56 . 1 1 12 12 ILE N N 15 115.350 . . 1 . . . . 2143 I N . 17444 1 57 . 1 1 13 13 LEU H H 1 8.382 . . 1 . . . . 2144 L HN . 17444 1 58 . 1 1 13 13 LEU C C 13 178.520 . . . . . . . 2144 L CO . 17444 1 59 . 1 1 13 13 LEU CA C 13 58.360 . . 1 . . . . 2144 L CA . 17444 1 60 . 1 1 13 13 LEU CB C 13 41.460 . . 1 . . . . 2144 L CB . 17444 1 61 . 1 1 13 13 LEU N N 15 120.280 . . 1 . . . . 2144 L N . 17444 1 62 . 1 1 14 14 PHE H H 1 8.350 . . 1 . . . . 2145 F HN . 17444 1 63 . 1 1 14 14 PHE CA C 13 61.710 . . 1 . . . . 2145 F CA . 17444 1 64 . 1 1 14 14 PHE CB C 13 38.690 . . 1 . . . . 2145 F CB . 17444 1 65 . 1 1 14 14 PHE N N 15 118.000 . . 1 . . . . 2145 F N . 17444 1 66 . 1 1 15 15 LEU H H 1 8.023 . . 1 . . . . 2146 L HN . 17444 1 67 . 1 1 15 15 LEU C C 13 179.720 . . . . . . . 2146 L CO . 17444 1 68 . 1 1 15 15 LEU CA C 13 58.140 . . 1 . . . . 2146 L CA . 17444 1 69 . 1 1 15 15 LEU CB C 13 41.610 . . 1 . . . . 2146 L CB . 17444 1 70 . 1 1 15 15 LEU N N 15 119.380 . . 1 . . . . 2146 L N . 17444 1 71 . 1 1 16 16 ILE H H 1 8.305 . . 1 . . . . 2147 I HN . 17444 1 72 . 1 1 16 16 ILE CA C 13 65.540 . . 1 . . . . 2147 I CA . 17444 1 73 . 1 1 16 16 ILE CB C 13 37.160 . . 1 . . . . 2147 I CB . 17444 1 74 . 1 1 16 16 ILE N N 15 121.840 . . 1 . . . . 2147 I N . 17444 1 75 . 1 1 17 17 LEU H H 1 8.184 . . 1 . . . . 2148 L HN . 17444 1 76 . 1 1 17 17 LEU CA C 13 58.570 . . 1 . . . . 2148 L CA . 17444 1 77 . 1 1 17 17 LEU CB C 13 41.510 . . 1 . . . . 2148 L CB . 17444 1 78 . 1 1 17 17 LEU N N 15 120.290 . . 1 . . . . 2148 L N . 17444 1 79 . 1 1 18 18 LEU H H 1 8.351 . . 1 . . . . 2149 L HN . 17444 1 80 . 1 1 18 18 LEU C C 13 178.280 . . . . . . . 2149 L CO . 17444 1 81 . 1 1 18 18 LEU CA C 13 58.290 . . 1 . . . . 2149 L CA . 17444 1 82 . 1 1 18 18 LEU CB C 13 41.910 . . 1 . . . . 2149 L CB . 17444 1 83 . 1 1 18 18 LEU N N 15 118.490 . . 1 . . . . 2149 L N . 17444 1 84 . 1 1 20 20 LEU C C 13 178.630 . . . . . . . 2151 L CO . 17444 1 85 . 1 1 20 20 LEU CA C 13 57.760 . . 1 . . . . 2151 L CA . 17444 1 86 . 1 1 20 20 LEU CB C 13 41.690 . . 1 . . . . 2151 L CB . 17444 1 87 . 1 1 21 21 GLY H H 1 8.356 . . 1 . . . . 2152 G HN . 17444 1 88 . 1 1 21 21 GLY C C 13 174.690 . . . . . . . 2152 G CO . 17444 1 89 . 1 1 21 21 GLY CA C 13 47.730 . . 1 . . . . 2152 G CA . 17444 1 90 . 1 1 21 21 GLY N N 15 106.960 . . 1 . . . . 2152 G N . 17444 1 91 . 1 1 22 22 VAL H H 1 8.456 . . 1 . . . . 2153 V HN . 17444 1 92 . 1 1 22 22 VAL C C 13 177.850 . . . . . . . 2153 V CO . 17444 1 93 . 1 1 22 22 VAL CA C 13 66.790 . . 1 . . . . 2153 V CA . 17444 1 94 . 1 1 22 22 VAL CB C 13 31.170 . . 1 . . . . 2153 V CB . 17444 1 95 . 1 1 22 22 VAL N N 15 121.410 . . 1 . . . . 2153 V N . 17444 1 96 . 1 1 23 23 GLY H H 1 8.447 . . 1 . . . . 2154 G HN . 17444 1 97 . 1 1 23 23 GLY C C 13 174.900 . . . . . . . 2154 G CO . 17444 1 98 . 1 1 23 23 GLY CA C 13 47.730 . . 1 . . . . 2154 G CA . 17444 1 99 . 1 1 23 23 GLY N N 15 107.650 . . 1 . . . . 2154 G N . 17444 1 100 . 1 1 24 24 PHE H H 1 8.824 . . 1 . . . . 2155 F HN . 17444 1 101 . 1 1 24 24 PHE C C 13 176.970 . . . . . . . 2155 F CO . 17444 1 102 . 1 1 24 24 PHE CA C 13 61.720 . . 1 . . . . 2155 F CA . 17444 1 103 . 1 1 24 24 PHE CB C 13 38.660 . . 1 . . . . 2155 F CB . 17444 1 104 . 1 1 24 24 PHE N N 15 121.310 . . 1 . . . . 2155 F N . 17444 1 105 . 1 1 25 25 ALA H H 1 8.341 . . 1 . . . . 2156 A HN . 17444 1 106 . 1 1 25 25 ALA C C 13 180.230 . . . . . . . 2156 A CO . 17444 1 107 . 1 1 25 25 ALA CA C 13 55.590 . . 1 . . . . 2156 A CA . 17444 1 108 . 1 1 25 25 ALA CB C 13 18.160 . . 1 . . . . 2156 A CB . 17444 1 109 . 1 1 25 25 ALA N N 15 121.770 . . 1 . . . . 2156 A N . 17444 1 110 . 1 1 26 26 ILE H H 1 8.265 . . 1 . . . . 2157 I HN . 17444 1 111 . 1 1 26 26 ILE CA C 13 64.900 . . 1 . . . . 2157 I CA . 17444 1 112 . 1 1 26 26 ILE N N 15 118.240 . . 1 . . . . 2157 I N . 17444 1 113 . 1 1 27 27 LEU CA C 13 57.410 . . 1 . . . . 2158 L CA . 17444 1 114 . 1 1 27 27 LEU CB C 13 42.060 . . 1 . . . . 2158 L CB . 17444 1 115 . 1 1 28 28 TYR H H 1 8.455 . . 1 . . . . 2159 Y HN . 17444 1 116 . 1 1 28 28 TYR CA C 13 61.650 . . 1 . . . . 2159 Y CA . 17444 1 117 . 1 1 28 28 TYR CB C 13 38.770 . . 1 . . . . 2159 Y CB . 17444 1 118 . 1 1 28 28 TYR N N 15 118.710 . . 1 . . . . 2159 Y N . 17444 1 119 . 1 1 29 29 THR H H 1 7.705 . . 1 . . . . 2160 T HN . 17444 1 120 . 1 1 29 29 THR CA C 13 64.560 . . 1 . . . . 2160 T CA . 17444 1 121 . 1 1 29 29 THR N N 15 110.670 . . 1 . . . . 2160 T N . 17444 1 stop_ save_