################################### # 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 52005 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shifts for the unbound VirB9Ct at 35 degrees (308K)' _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 $chem_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' . . . 52005 1 2 ZZ-exchange . . . 52005 1 3 '2D 1H-15N HSQC' . . . 52005 1 4 '2D 1H-15N HSQC' . . . 52005 1 5 '2D 1H-15N HSQC' . . . 52005 1 6 '2D 1H-15N HSQC' . . . 52005 1 7 '2D 1H-15N HSQC' . . . 52005 1 8 '2D 1H-15N HSQC' . . . 52005 1 9 '2D 1H-15N HSQC' . . . 52005 1 10 '2D 1H-15N HSQC' . . . 52005 1 11 '2D 1H-15N HSQC' . . . 52005 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 $software_1 . . 52005 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 3 3 HIS H H 1 8.67153 . . . . . . . . 152 H H . 52005 1 2 . 1 . 1 3 3 HIS N N 15 120.98747 . . . . . . . . 152 H N . 52005 1 3 . 1 . 1 4 4 MET H H 1 8.34791 . . . . . . . . 153 M H . 52005 1 4 . 1 . 1 4 4 MET N N 15 122.05716 . . . . . . . . 153 M N . 52005 1 5 . 1 . 1 5 5 ASN H H 1 8.43548 . . . . . . . . 154 N H . 52005 1 6 . 1 . 1 5 5 ASN N N 15 120.45862 . . . . . . . . 154 N N . 52005 1 7 . 1 . 1 6 6 ALA H H 1 8.17732 . . . . . . . . 155 A H . 52005 1 8 . 1 . 1 6 6 ALA N N 15 124.47289 . . . . . . . . 155 A N . 52005 1 9 . 1 . 1 7 7 LYS H H 1 8.17900 . . . . . . . . 156 K H . 52005 1 10 . 1 . 1 7 7 LYS N N 15 120.21648 . . . . . . . . 156 K N . 52005 1 11 . 1 . 1 8 8 ILE H H 1 7.92306 . . . . . . . . 157 I H . 52005 1 12 . 1 . 1 8 8 ILE N N 15 121.54986 . . . . . . . . 157 I N . 52005 1 13 . 1 . 1 9 9 LEU H H 1 8.16745 . . . . . . . . 158 L H . 52005 1 14 . 1 . 1 9 9 LEU N N 15 126.39096 . . . . . . . . 158 L N . 52005 1 15 . 1 . 1 11 11 ASP H H 1 8.20124 . . . . . . . . 160 D H . 52005 1 16 . 1 . 1 11 11 ASP N N 15 120.96666 . . . . . . . . 160 D N . 52005 1 17 . 1 . 1 12 12 ARG H H 1 8.13268 . . . . . . . . 161 R H . 52005 1 18 . 1 . 1 12 12 ARG N N 15 121.56047 . . . . . . . . 161 R N . 52005 1 19 . 1 . 1 15 15 TYR H H 1 9.31115 . . . . . . . . 164 Y H . 52005 1 20 . 1 . 1 15 15 TYR N N 15 121.90374 . . . . . . . . 164 Y N . 52005 1 21 . 1 . 1 22 22 THR H H 1 7.85418 . . . . . . . . 171 T H . 52005 1 22 . 1 . 1 22 22 THR N N 15 113.43494 . . . . . . . . 171 T N . 52005 1 23 . 1 . 1 23 23 ARG H H 1 8.23560 . . . . . . . . 172 R H . 52005 1 24 . 1 . 1 23 23 ARG N N 15 123.09373 . . . . . . . . 172 R N . 52005 1 25 . 1 . 1 24 24 THR H H 1 7.91506 . . . . . . . . 173 T H . 52005 1 26 . 1 . 1 24 24 THR N N 15 114.32750 . . . . . . . . 173 T N . 52005 1 27 . 1 . 1 25 25 LYS H H 1 8.19697 . . . . . . . . 174 K H . 52005 1 28 . 1 . 1 25 25 LYS N N 15 123.62180 . . . . . . . . 174 K N . 52005 1 29 . 1 . 1 27 27 SER H H 1 8.22306 . . . . . . . . 176 S H . 52005 1 30 . 1 . 1 27 27 SER N N 15 116.50355 . . . . . . . . 176 S N . 52005 1 31 . 1 . 1 28 28 TRP H H 1 7.62078 . . . . . . . . 177 W H . 52005 1 32 . 1 . 1 28 28 TRP N N 15 121.09657 . . . . . . . . 177 W N . 52005 1 33 . 1 . 1 29 29 LEU H H 1 7.05866 . . . . . . . . 178 L H . 52005 1 34 . 1 . 1 29 29 LEU N N 15 121.91286 . . . . . . . . 178 L N . 52005 1 35 . 1 . 1 36 36 ASP H H 1 9.51281 . . . . . . . . 185 D H . 52005 1 36 . 1 . 1 36 36 ASP N N 15 118.47092 . . . . . . . . 185 D N . 52005 1 37 . 1 . 1 37 37 ASP H H 1 8.65484 . . . . . . . . 186 D H . 52005 1 38 . 1 . 1 37 37 ASP N N 15 119.87029 . . . . . . . . 186 D N . 52005 1 39 . 1 . 1 38 38 GLY H H 1 9.92039 . . . . . . . . 187 G H . 52005 1 40 . 1 . 1 38 38 GLY N N 15 111.04058 . . . . . . . . 187 G N . 52005 1 41 . 1 . 1 39 39 LYS H H 1 8.47286 . . . . . . . . 188 K H . 52005 1 42 . 1 . 1 39 39 LYS N N 15 122.25999 . . . . . . . . 188 K N . 52005 1 43 . 1 . 1 40 40 PHE H H 1 9.39405 . . . . . . . . 189 F H . 52005 1 44 . 1 . 1 40 40 PHE N N 15 119.73120 . . . . . . . . 189 F N . 52005 1 45 . 1 . 1 41 41 THR H H 1 8.30725 . . . . . . . . 190 T H . 52005 1 46 . 1 . 1 41 41 THR N N 15 114.00691 . . . . . . . . 190 T N . 52005 1 47 . 1 . 1 42 42 TYR H H 1 9.07646 . . . . . . . . 191 Y H . 52005 1 48 . 1 . 1 42 42 TYR N N 15 125.96101 . . . . . . . . 191 Y N . 52005 1 49 . 1 . 1 43 43 ILE H H 1 9.02758 . . . . . . . . 192 I H . 52005 1 50 . 1 . 1 43 43 ILE N N 15 122.79452 . . . . . . . . 192 I N . 52005 1 51 . 1 . 1 45 45 MET H H 1 8.58693 . . . . . . . . 194 M H . 52005 1 52 . 1 . 1 45 45 MET N N 15 122.68783 . . . . . . . . 194 M N . 52005 1 53 . 1 . 1 46 46 ASP H H 1 8.09586 . . . . . . . . 195 D H . 52005 1 54 . 1 . 1 46 46 ASP N N 15 118.73640 . . . . . . . . 195 D N . 52005 1 55 . 1 . 1 48 48 THR H H 1 8.23646 . . . . . . . . 197 T H . 52005 1 56 . 1 . 1 48 48 THR N N 15 110.77179 . . . . . . . . 197 T N . 52005 1 57 . 1 . 1 49 49 ARG H H 1 7.25450 . . . . . . . . 198 R H . 52005 1 58 . 1 . 1 49 49 ARG N N 15 118.18910 . . . . . . . . 198 R N . 52005 1 59 . 1 . 1 50 50 PHE H H 1 7.37857 . . . . . . . . 199 F H . 52005 1 60 . 1 . 1 50 50 PHE N N 15 118.97314 . . . . . . . . 199 F N . 52005 1 61 . 1 . 1 52 52 THR H H 1 8.06510 . . . . . . . . 201 T H . 52005 1 62 . 1 . 1 52 52 THR N N 15 113.34213 . . . . . . . . 201 T N . 52005 1 63 . 1 . 1 53 53 GLY H H 1 8.22618 . . . . . . . . 202 G H . 52005 1 64 . 1 . 1 53 53 GLY N N 15 111.67538 . . . . . . . . 202 G N . 52005 1 65 . 1 . 1 54 54 ASN H H 1 8.05023 . . . . . . . . 203 N H . 52005 1 66 . 1 . 1 54 54 ASN N N 15 119.63816 . . . . . . . . 203 N N . 52005 1 67 . 1 . 1 55 55 PHE H H 1 7.84123 . . . . . . . . 204 F H . 52005 1 68 . 1 . 1 55 55 PHE N N 15 119.57047 . . . . . . . . 204 F N . 52005 1 69 . 1 . 1 57 57 ALA H H 1 8.49130 . . . . . . . . 206 A H . 52005 1 70 . 1 . 1 57 57 ALA N N 15 124.04360 . . . . . . . . 206 A N . 52005 1 71 . 1 . 1 58 58 VAL H H 1 7.84351 . . . . . . . . 207 V H . 52005 1 72 . 1 . 1 58 58 VAL N N 15 120.24858 . . . . . . . . 207 V N . 52005 1 73 . 1 . 1 59 59 PHE H H 1 9.24858 . . . . . . . . 208 F H . 52005 1 74 . 1 . 1 59 59 PHE N N 15 124.45273 . . . . . . . . 208 F N . 52005 1 75 . 1 . 1 60 60 ALA H H 1 8.69979 . . . . . . . . 209 A H . 52005 1 76 . 1 . 1 60 60 ALA N N 15 122.39957 . . . . . . . . 209 A N . 52005 1 77 . 1 . 1 61 61 ARG H H 1 7.39745 . . . . . . . . 210 R H . 52005 1 78 . 1 . 1 61 61 ARG N N 15 110.51788 . . . . . . . . 210 R N . 52005 1 79 . 1 . 1 62 62 GLU H H 1 9.23806 . . . . . . . . 211 E H . 52005 1 80 . 1 . 1 62 62 GLU N N 15 117.12210 . . . . . . . . 211 E N . 52005 1 81 . 1 . 1 63 63 LYS H H 1 7.41313 . . . . . . . . 212 K H . 52005 1 82 . 1 . 1 63 63 LYS N N 15 114.61625 . . . . . . . . 212 K N . 52005 1 83 . 1 . 1 65 65 HIS H H 1 8.37527 . . . . . . . . 214 H H . 52005 1 84 . 1 . 1 65 65 HIS N N 15 114.04570 . . . . . . . . 214 H N . 52005 1 85 . 1 . 1 66 66 ALA H H 1 7.22843 . . . . . . . . 215 A H . 52005 1 86 . 1 . 1 66 66 ALA N N 15 122.98619 . . . . . . . . 215 A N . 52005 1 87 . 1 . 1 67 67 GLU H H 1 8.26376 . . . . . . . . 216 E H . 52005 1 88 . 1 . 1 67 67 GLU N N 15 118.34225 . . . . . . . . 216 E N . 52005 1 89 . 1 . 1 69 69 PHE H H 1 8.90782 . . . . . . . . 218 F H . 52005 1 90 . 1 . 1 69 69 PHE N N 15 117.52633 . . . . . . . . 218 F N . 52005 1 91 . 1 . 1 70 70 LEU H H 1 8.57648 . . . . . . . . 219 L H . 52005 1 92 . 1 . 1 70 70 LEU N N 15 124.57663 . . . . . . . . 219 L N . 52005 1 93 . 1 . 1 71 71 VAL H H 1 7.89005 . . . . . . . . 220 V H . 52005 1 94 . 1 . 1 71 71 VAL N N 15 119.14948 . . . . . . . . 220 V N . 52005 1 95 . 1 . 1 72 72 ASN H H 1 8.46732 . . . . . . . . 221 N H . 52005 1 96 . 1 . 1 72 72 ASN N N 15 120.84695 . . . . . . . . 221 N N . 52005 1 97 . 1 . 1 73 73 THR H H 1 8.12306 . . . . . . . . 222 T H . 52005 1 98 . 1 . 1 73 73 THR N N 15 115.47572 . . . . . . . . 222 T N . 52005 1 99 . 1 . 1 74 74 THR H H 1 8.87637 . . . . . . . . 223 T H . 52005 1 100 . 1 . 1 74 74 THR N N 15 115.40476 . . . . . . . . 223 T N . 52005 1 101 . 1 . 1 75 75 VAL H H 1 8.37144 . . . . . . . . 224 V H . 52005 1 102 . 1 . 1 75 75 VAL N N 15 121.81139 . . . . . . . . 224 V N . 52005 1 103 . 1 . 1 76 76 GLU H H 1 8.65371 . . . . . . . . 225 E H . 52005 1 104 . 1 . 1 76 76 GLU N N 15 128.94872 . . . . . . . . 225 E N . 52005 1 105 . 1 . 1 77 77 GLY H H 1 8.96987 . . . . . . . . 226 G H . 52005 1 106 . 1 . 1 77 77 GLY N N 15 117.16035 . . . . . . . . 226 G N . 52005 1 107 . 1 . 1 78 78 ASN H H 1 8.53585 . . . . . . . . 227 N H . 52005 1 108 . 1 . 1 78 78 ASN N N 15 125.50514 . . . . . . . . 227 N N . 52005 1 109 . 1 . 1 79 79 THR H H 1 8.06634 . . . . . . . . 228 T H . 52005 1 110 . 1 . 1 79 79 THR N N 15 116.39935 . . . . . . . . 228 T N . 52005 1 111 . 1 . 1 80 80 LEU H H 1 8.99244 . . . . . . . . 229 L H . 52005 1 112 . 1 . 1 80 80 LEU N N 15 127.74216 . . . . . . . . 229 L N . 52005 1 113 . 1 . 1 81 81 ILE H H 1 9.19855 . . . . . . . . 230 I H . 52005 1 114 . 1 . 1 81 81 ILE N N 15 125.21768 . . . . . . . . 230 I N . 52005 1 115 . 1 . 1 82 82 VAL H H 1 9.36638 . . . . . . . . 231 V H . 52005 1 116 . 1 . 1 82 82 VAL N N 15 128.53434 . . . . . . . . 231 V N . 52005 1 117 . 1 . 1 83 83 HIS H H 1 8.96375 . . . . . . . . 232 H H . 52005 1 118 . 1 . 1 83 83 HIS N N 15 128.86692 . . . . . . . . 232 H N . 52005 1 119 . 1 . 1 84 84 GLY H H 1 8.15096 . . . . . . . . 233 G H . 52005 1 120 . 1 . 1 84 84 GLY N N 15 113.01399 . . . . . . . . 233 G N . 52005 1 121 . 1 . 1 85 85 THR H H 1 7.11345 . . . . . . . . 234 T H . 52005 1 122 . 1 . 1 85 85 THR N N 15 107.59136 . . . . . . . . 234 T N . 52005 1 123 . 1 . 1 86 86 TYR H H 1 9.76602 . . . . . . . . 235 Y H . 52005 1 124 . 1 . 1 86 86 TYR N N 15 123.67196 . . . . . . . . 235 Y N . 52005 1 125 . 1 . 1 88 88 PHE H H 1 7.14318 . . . . . . . . 237 F H . 52005 1 126 . 1 . 1 88 88 PHE N N 15 114.86660 . . . . . . . . 237 F N . 52005 1 127 . 1 . 1 89 89 LEU H H 1 8.53854 . . . . . . . . 238 L H . 52005 1 128 . 1 . 1 89 89 LEU N N 15 119.40165 . . . . . . . . 238 L N . 52005 1 129 . 1 . 1 90 90 VAL H H 1 9.29668 . . . . . . . . 239 V H . 52005 1 130 . 1 . 1 90 90 VAL N N 15 122.97588 . . . . . . . . 239 V N . 52005 1 131 . 1 . 1 91 91 VAL H H 1 9.02655 . . . . . . . . 240 V H . 52005 1 132 . 1 . 1 91 91 VAL N N 15 126.80177 . . . . . . . . 240 V N . 52005 1 133 . 1 . 1 92 92 ARG H H 1 9.36166 . . . . . . . . 241 R H . 52005 1 134 . 1 . 1 92 92 ARG N N 15 125.75680 . . . . . . . . 241 R N . 52005 1 135 . 1 . 1 93 93 HIS H H 1 8.56508 . . . . . . . . 242 H H . 52005 1 136 . 1 . 1 93 93 HIS N N 15 123.93494 . . . . . . . . 242 H N . 52005 1 137 . 1 . 1 94 94 GLY H H 1 8.90359 . . . . . . . . 243 G H . 52005 1 138 . 1 . 1 94 94 GLY N N 15 118.70388 . . . . . . . . 243 G N . 52005 1 139 . 1 . 1 95 95 ASP H H 1 8.78999 . . . . . . . . 244 D H . 52005 1 140 . 1 . 1 95 95 ASP N N 15 126.54980 . . . . . . . . 244 D N . 52005 1 141 . 1 . 1 96 96 ASN H H 1 8.19220 . . . . . . . . 245 N H . 52005 1 142 . 1 . 1 96 96 ASN N N 15 119.14385 . . . . . . . . 245 N N . 52005 1 143 . 1 . 1 97 97 VAL H H 1 8.35049 . . . . . . . . 246 V H . 52005 1 144 . 1 . 1 97 97 VAL N N 15 122.74040 . . . . . . . . 246 V N . 52005 1 145 . 1 . 1 98 98 VAL H H 1 8.87664 . . . . . . . . 247 V H . 52005 1 146 . 1 . 1 98 98 VAL N N 15 126.16992 . . . . . . . . 247 V N . 52005 1 147 . 1 . 1 99 99 GLY H H 1 8.51786 . . . . . . . . 248 G H . 52005 1 148 . 1 . 1 99 99 GLY N N 15 114.84886 . . . . . . . . 248 G N . 52005 1 149 . 1 . 1 100 100 LEU H H 1 9.38667 . . . . . . . . 249 L H . 52005 1 150 . 1 . 1 100 100 LEU N N 15 123.91742 . . . . . . . . 249 L N . 52005 1 151 . 1 . 1 102 102 ARG H H 1 7.91738 . . . . . . . . 251 R H . 52005 1 152 . 1 . 1 102 102 ARG N N 15 127.81049 . . . . . . . . 251 R N . 52005 1 153 . 1 . 1 105 105 GLN H H 1 8.35442 . . . . . . . . 254 Q H . 52005 1 154 . 1 . 1 105 105 GLN N N 15 123.46599 . . . . . . . . 254 Q N . 52005 1 155 . 1 . 1 106 106 LYS H H 1 7.92818 . . . . . . . . 255 K H . 52005 1 156 . 1 . 1 106 106 LYS N N 15 128.11445 . . . . . . . . 255 K N . 52005 1 stop_ save_