################################### # 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 27303 _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 $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' . . . 27303 1 2 '3D HNCACB' . . . 27303 1 3 '3D CBCA(CO)NH' . . . 27303 1 4 '3D HNCO' . . . 27303 1 5 '3D HN(CA)CO' . . . 27303 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 $CCPN_Analysis . . 27303 1 2 $NMRDraw . . 27303 1 3 $Mdd_NMR . . 27303 1 4 $TOPSPIN . . 27303 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 2 2 SER H H 1 8.774 0.014 . 1 . . . . . 255 SER H . 27303 1 2 . 1 . 1 2 2 SER C C 13 174.987 0.006 . 1 . . . . . 255 SER C . 27303 1 3 . 1 . 1 2 2 SER CA C 13 58.969 0.111 . 1 . . . . . 255 SER CA . 27303 1 4 . 1 . 1 2 2 SER CB C 13 63.752 0.062 . 1 . . . . . 255 SER CB . 27303 1 5 . 1 . 1 2 2 SER N N 15 116.144 0.181 . 1 . . . . . 255 SER N . 27303 1 6 . 1 . 1 3 3 SER H H 1 8.542 0.015 . 1 . . . . . 256 SER H . 27303 1 7 . 1 . 1 3 3 SER C C 13 174.243 0.007 . 1 . . . . . 256 SER C . 27303 1 8 . 1 . 1 3 3 SER CA C 13 58.669 0.018 . 1 . . . . . 256 SER CA . 27303 1 9 . 1 . 1 3 3 SER CB C 13 63.671 0.021 . 1 . . . . . 256 SER CB . 27303 1 10 . 1 . 1 3 3 SER N N 15 117.368 0.210 . 1 . . . . . 256 SER N . 27303 1 11 . 1 . 1 4 4 ASP H H 1 8.176 0.013 . 1 . . . . . 257 ASP H . 27303 1 12 . 1 . 1 4 4 ASP C C 13 175.991 0.005 . 1 . . . . . 257 ASP C . 27303 1 13 . 1 . 1 4 4 ASP CA C 13 54.531 0.083 . 1 . . . . . 257 ASP CA . 27303 1 14 . 1 . 1 4 4 ASP CB C 13 41.032 0.055 . 1 . . . . . 257 ASP CB . 27303 1 15 . 1 . 1 4 4 ASP N N 15 121.767 0.150 . 1 . . . . . 257 ASP N . 27303 1 16 . 1 . 1 5 5 MET H H 1 8.102 0.013 . 1 . . . . . 258 MET H . 27303 1 17 . 1 . 1 5 5 MET C C 13 175.732 0.002 . 1 . . . . . 258 MET C . 27303 1 18 . 1 . 1 5 5 MET CA C 13 55.630 0.027 . 1 . . . . . 258 MET CA . 27303 1 19 . 1 . 1 5 5 MET CB C 13 32.678 0.076 . 1 . . . . . 258 MET CB . 27303 1 20 . 1 . 1 5 5 MET N N 15 119.584 0.199 . 1 . . . . . 258 MET N . 27303 1 21 . 1 . 1 6 6 PHE H H 1 8.098 0.014 . 1 . . . . . 259 PHE H . 27303 1 22 . 1 . 1 6 6 PHE C C 13 175.308 0.002 . 1 . . . . . 259 PHE C . 27303 1 23 . 1 . 1 6 6 PHE CA C 13 57.486 0.119 . 1 . . . . . 259 PHE CA . 27303 1 24 . 1 . 1 6 6 PHE CB C 13 39.602 0.056 . 1 . . . . . 259 PHE CB . 27303 1 25 . 1 . 1 6 6 PHE N N 15 120.363 0.182 . 1 . . . . . 259 PHE N . 27303 1 26 . 1 . 1 7 7 ASP H H 1 8.323 0.017 . 1 . . . . . 260 ASP H . 27303 1 27 . 1 . 1 7 7 ASP C C 13 176.199 0.000 . 1 . . . . . 260 ASP C . 27303 1 28 . 1 . 1 7 7 ASP CA C 13 54.061 0.079 . 1 . . . . . 260 ASP CA . 27303 1 29 . 1 . 1 7 7 ASP CB C 13 41.038 0.012 . 1 . . . . . 260 ASP CB . 27303 1 30 . 1 . 1 7 7 ASP N N 15 122.024 0.171 . 1 . . . . . 260 ASP N . 27303 1 31 . 1 . 1 8 8 VAL H H 1 8.068 0.011 . 1 . . . . . 261 VAL H . 27303 1 32 . 1 . 1 8 8 VAL C C 13 176.163 0.004 . 1 . . . . . 261 VAL C . 27303 1 33 . 1 . 1 8 8 VAL CA C 13 62.765 0.099 . 1 . . . . . 261 VAL CA . 27303 1 34 . 1 . 1 8 8 VAL CB C 13 32.708 0.091 . 1 . . . . . 261 VAL CB . 27303 1 35 . 1 . 1 8 8 VAL N N 15 120.160 0.182 . 1 . . . . . 261 VAL N . 27303 1 36 . 1 . 1 9 9 ASP H H 1 8.325 0.014 . 1 . . . . . 262 ASP H . 27303 1 37 . 1 . 1 9 9 ASP C C 13 176.904 0.000 . 1 . . . . . 262 ASP C . 27303 1 38 . 1 . 1 9 9 ASP CA C 13 54.975 0.052 . 1 . . . . . 262 ASP CA . 27303 1 39 . 1 . 1 9 9 ASP CB C 13 40.987 0.014 . 1 . . . . . 262 ASP CB . 27303 1 40 . 1 . 1 9 9 ASP N N 15 122.973 0.139 . 1 . . . . . 262 ASP N . 27303 1 41 . 1 . 1 10 10 GLU H H 1 8.277 0.017 . 1 . . . . . 263 GLU H . 27303 1 42 . 1 . 1 10 10 GLU C C 13 176.918 0.005 . 1 . . . . . 263 GLU C . 27303 1 43 . 1 . 1 10 10 GLU CA C 13 57.522 0.077 . 1 . . . . . 263 GLU CA . 27303 1 44 . 1 . 1 10 10 GLU CB C 13 29.858 0.005 . 1 . . . . . 263 GLU CB . 27303 1 45 . 1 . 1 10 10 GLU N N 15 121.608 0.128 . 1 . . . . . 263 GLU N . 27303 1 46 . 1 . 1 11 11 LEU H H 1 8.122 0.019 . 1 . . . . . 264 LEU H . 27303 1 47 . 1 . 1 11 11 LEU C C 13 177.868 0.009 . 1 . . . . . 264 LEU C . 27303 1 48 . 1 . 1 11 11 LEU CA C 13 55.954 0.123 . 1 . . . . . 264 LEU CA . 27303 1 49 . 1 . 1 11 11 LEU CB C 13 41.901 0.039 . 1 . . . . . 264 LEU CB . 27303 1 50 . 1 . 1 11 11 LEU N N 15 121.265 0.164 . 1 . . . . . 264 LEU N . 27303 1 51 . 1 . 1 12 12 LEU H H 1 7.994 0.018 . 1 . . . . . 265 LEU H . 27303 1 52 . 1 . 1 12 12 LEU C C 13 177.564 0.007 . 1 . . . . . 265 LEU C . 27303 1 53 . 1 . 1 12 12 LEU CA C 13 55.293 0.099 . 1 . . . . . 265 LEU CA . 27303 1 54 . 1 . 1 12 12 LEU CB C 13 41.805 0.065 . 1 . . . . . 265 LEU CB . 27303 1 55 . 1 . 1 12 12 LEU N N 15 121.244 0.175 . 1 . . . . . 265 LEU N . 27303 1 56 . 1 . 1 13 13 ARG H H 1 7.951 0.014 . 1 . . . . . 266 ARG H . 27303 1 57 . 1 . 1 13 13 ARG HE H 1 7.274 0.009 . 1 . . . . . 266 ARG HE . 27303 1 58 . 1 . 1 13 13 ARG C C 13 176.234 0.017 . 1 . . . . . 266 ARG C . 27303 1 59 . 1 . 1 13 13 ARG CA C 13 56.582 0.076 . 1 . . . . . 266 ARG CA . 27303 1 60 . 1 . 1 13 13 ARG CB C 13 30.965 0.037 . 1 . . . . . 266 ARG CB . 27303 1 61 . 1 . 1 13 13 ARG CG C 13 27.073 0.000 . 1 . . . . . 266 ARG CG . 27303 1 62 . 1 . 1 13 13 ARG CD C 13 43.416 0.036 . 1 . . . . . 266 ARG CD . 27303 1 63 . 1 . 1 13 13 ARG N N 15 121.142 0.153 . 1 . . . . . 266 ARG N . 27303 1 64 . 1 . 1 13 13 ARG NE N 15 84.869 0.000 . 1 . . . . . 266 ARG NE . 27303 1 65 . 1 . 1 14 14 ASP H H 1 8.318 0.015 . 1 . . . . . 267 ASP H . 27303 1 66 . 1 . 1 14 14 ASP C C 13 176.467 0.013 . 1 . . . . . 267 ASP C . 27303 1 67 . 1 . 1 14 14 ASP CA C 13 54.408 0.081 . 1 . . . . . 267 ASP CA . 27303 1 68 . 1 . 1 14 14 ASP CB C 13 40.834 0.024 . 1 . . . . . 267 ASP CB . 27303 1 69 . 1 . 1 14 14 ASP N N 15 120.895 0.141 . 1 . . . . . 267 ASP N . 27303 1 70 . 1 . 1 15 15 LEU H H 1 8.180 0.014 . 1 . . . . . 268 LEU H . 27303 1 71 . 1 . 1 15 15 LEU C C 13 177.550 0.005 . 1 . . . . . 268 LEU C . 27303 1 72 . 1 . 1 15 15 LEU CA C 13 55.496 0.085 . 1 . . . . . 268 LEU CA . 27303 1 73 . 1 . 1 15 15 LEU CB C 13 42.079 0.081 . 1 . . . . . 268 LEU CB . 27303 1 74 . 1 . 1 15 15 LEU N N 15 122.848 0.172 . 1 . . . . . 268 LEU N . 27303 1 75 . 1 . 1 16 16 ASN H H 1 8.431 0.019 . 1 . . . . . 269 ASN H . 27303 1 76 . 1 . 1 16 16 ASN HD21 H 1 7.688 0.000 . 1 . . . . . 269 ASN HD21 . 27303 1 77 . 1 . 1 16 16 ASN HD22 H 1 6.900 0.000 . 1 . . . . . 269 ASN HD22 . 27303 1 78 . 1 . 1 16 16 ASN C C 13 175.687 0.001 . 1 . . . . . 269 ASN C . 27303 1 79 . 1 . 1 16 16 ASN CA C 13 53.533 0.046 . 1 . . . . . 269 ASN CA . 27303 1 80 . 1 . 1 16 16 ASN CB C 13 39.209 0.051 . 1 . . . . . 269 ASN CB . 27303 1 81 . 1 . 1 16 16 ASN N N 15 118.753 0.149 . 1 . . . . . 269 ASN N . 27303 1 82 . 1 . 1 16 16 ASN ND2 N 15 113.518 0.001 . 1 . . . . . 269 ASN ND2 . 27303 1 83 . 1 . 1 17 17 GLY H H 1 8.256 0.017 . 1 . . . . . 270 GLY H . 27303 1 84 . 1 . 1 17 17 GLY C C 13 173.854 0.000 . 1 . . . . . 270 GLY C . 27303 1 85 . 1 . 1 17 17 GLY CA C 13 45.497 0.071 . 1 . . . . . 270 GLY CA . 27303 1 86 . 1 . 1 17 17 GLY N N 15 109.329 0.178 . 1 . . . . . 270 GLY N . 27303 1 87 . 1 . 1 18 18 ASP H H 1 8.282 0.015 . 1 . . . . . 271 ASP H . 27303 1 88 . 1 . 1 18 18 ASP C C 13 175.172 0.004 . 1 . . . . . 271 ASP C . 27303 1 89 . 1 . 1 18 18 ASP CA C 13 54.239 0.052 . 1 . . . . . 271 ASP CA . 27303 1 90 . 1 . 1 18 18 ASP CB C 13 41.227 0.010 . 1 . . . . . 271 ASP CB . 27303 1 91 . 1 . 1 18 18 ASP N N 15 120.854 0.145 . 1 . . . . . 271 ASP N . 27303 1 92 . 1 . 1 19 19 ASP H H 1 7.968 0.013 . 1 . . . . . 272 ASP H . 27303 1 93 . 1 . 1 19 19 ASP C C 13 180.588 0.000 . 1 . . . . . 272 ASP C . 27303 1 94 . 1 . 1 19 19 ASP CA C 13 55.631 0.000 . 1 . . . . . 272 ASP CA . 27303 1 95 . 1 . 1 19 19 ASP CB C 13 41.830 0.000 . 1 . . . . . 272 ASP CB . 27303 1 96 . 1 . 1 19 19 ASP N N 15 125.403 0.130 . 1 . . . . . 272 ASP N . 27303 1 stop_ save_