################################### # 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 50401 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name shift_list _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' . . . 50401 1 2 '3D CBCACONH' . . . 50401 1 3 '3D HNCACB' . . . 50401 1 4 '3D HN(CA)NNH' . . . 50401 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 . . 50401 1 2 $software_2 . . 50401 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 8.139 0.001 . . . . . . . 241 SER HN . 50401 1 2 . 1 . 1 2 2 SER N N 15 116.776 0.027 . . . . . . . 241 SER N . 50401 1 3 . 1 . 1 4 4 CYS H H 1 8.343 0.002 . . . . . . . 243 CYS HN . 50401 1 4 . 1 . 1 4 4 CYS N N 15 118.884 0.019 . . . . . . . 243 CYS N . 50401 1 5 . 1 . 1 5 5 SER H H 1 8.284 0.002 . . . . . . . 244 SER HN . 50401 1 6 . 1 . 1 5 5 SER N N 15 118.365 0.018 . . . . . . . 244 SER N . 50401 1 7 . 1 . 1 6 6 ARG H H 1 8.289 0.005 . . . . . . . 245 ARG HN . 50401 1 8 . 1 . 1 6 6 ARG N N 15 122.754 0.057 . . . . . . . 245 ARG N . 50401 1 9 . 1 . 1 7 7 ASN H H 1 8.371 0.002 . . . . . . . 246 ASN HN . 50401 1 10 . 1 . 1 7 7 ASN N N 15 119.709 0.013 . . . . . . . 246 ASN N . 50401 1 11 . 1 . 1 8 8 ARG H H 1 8.285 0.001 . . . . . . . 247 ARG HN . 50401 1 12 . 1 . 1 8 8 ARG N N 15 121.590 0.011 . . . . . . . 247 ARG N . 50401 1 13 . 1 . 1 9 9 GLU H H 1 8.423 0.002 . . . . . . . 248 GLU HN . 50401 1 14 . 1 . 1 9 9 GLU CA C 13 56.935 0.000 . . . . . . . 248 GLU CA . 50401 1 15 . 1 . 1 9 9 GLU CB C 13 29.967 0.000 . . . . . . . 248 GLU CB . 50401 1 16 . 1 . 1 9 9 GLU N N 15 121.315 0.027 . . . . . . . 248 GLU N . 50401 1 17 . 1 . 1 10 10 GLU H H 1 8.239 0.001 . . . . . . . 249 GLU HN . 50401 1 18 . 1 . 1 10 10 GLU CA C 13 56.929 0.055 . . . . . . . 249 GLU CA . 50401 1 19 . 1 . 1 10 10 GLU CB C 13 30.104 0.024 . . . . . . . 249 GLU CB . 50401 1 20 . 1 . 1 10 10 GLU N N 15 121.264 0.017 . . . . . . . 249 GLU N . 50401 1 21 . 1 . 1 11 11 ALA H H 1 8.120 0.003 . . . . . . . 250 ALA HN . 50401 1 22 . 1 . 1 11 11 ALA CA C 13 53.103 0.023 . . . . . . . 250 ALA CA . 50401 1 23 . 1 . 1 11 11 ALA CB C 13 19.165 0.008 . . . . . . . 250 ALA CB . 50401 1 24 . 1 . 1 11 11 ALA N N 15 123.617 0.003 . . . . . . . 250 ALA N . 50401 1 25 . 1 . 1 12 12 ASP H H 1 8.112 0.001 . . . . . . . 251 ASP HN . 50401 1 26 . 1 . 1 12 12 ASP CA C 13 54.619 0.000 . . . . . . . 251 ASP CA . 50401 1 27 . 1 . 1 12 12 ASP CB C 13 41.049 0.000 . . . . . . . 251 ASP CB . 50401 1 28 . 1 . 1 12 12 ASP N N 15 118.521 0.009 . . . . . . . 251 ASP N . 50401 1 29 . 1 . 1 13 13 MET H H 1 7.943 0.001 . . . . . . . 252 MET HN . 50401 1 30 . 1 . 1 13 13 MET N N 15 119.737 0.012 . . . . . . . 252 MET N . 50401 1 31 . 1 . 1 14 14 TRP H H 1 7.978 0.002 . . . . . . . 253 TRP HN . 50401 1 32 . 1 . 1 14 14 TRP HE1 H 1 10.060 0.000 . . . . . . . 253 TRP HE1 . 50401 1 33 . 1 . 1 14 14 TRP N N 15 120.420 0.011 . . . . . . . 253 TRP N . 50401 1 34 . 1 . 1 15 15 THR H H 1 7.805 0.002 . . . . . . . 254 THR HN . 50401 1 35 . 1 . 1 15 15 THR N N 15 114.074 0.004 . . . . . . . 254 THR N . 50401 1 36 . 1 . 1 16 16 THR H H 1 7.869 0.003 . . . . . . . 255 THR HN . 50401 1 37 . 1 . 1 16 16 THR N N 15 115.142 0.003 . . . . . . . 255 THR N . 50401 1 38 . 1 . 1 17 17 PHE H H 1 8.008 0.001 . . . . . . . 256 PHE HN . 50401 1 39 . 1 . 1 17 17 PHE N N 15 122.316 0.003 . . . . . . . 256 PHE N . 50401 1 40 . 1 . 1 18 18 ARG H H 1 7.899 0.000 . . . . . . . 257 ARG HN . 50401 1 41 . 1 . 1 18 18 ARG N N 15 124.395 0.007 . . . . . . . 257 ARG N . 50401 1 42 . 1 . 1 20 20 ARG H H 1 8.425 0.000 . . . . . . . 259 ARG HN . 50401 1 43 . 1 . 1 20 20 ARG N N 15 121.434 0.013 . . . . . . . 259 ARG N . 50401 1 44 . 1 . 1 21 21 SER H H 1 8.278 0.002 . . . . . . . 260 SER HN . 50401 1 45 . 1 . 1 21 21 SER N N 15 116.752 0.019 . . . . . . . 260 SER N . 50401 1 46 . 1 . 1 22 22 SER H H 1 8.339 0.000 . . . . . . . 261 SER HN . 50401 1 47 . 1 . 1 22 22 SER N N 15 117.726 0.022 . . . . . . . 261 SER N . 50401 1 48 . 1 . 1 23 23 SER H H 1 8.283 0.002 . . . . . . . 262 SER HN . 50401 1 49 . 1 . 1 23 23 SER N N 15 117.416 0.007 . . . . . . . 262 SER N . 50401 1 50 . 1 . 1 24 24 ASN H H 1 8.327 0.001 . . . . . . . 263 ASN HN . 50401 1 51 . 1 . 1 24 24 ASN N N 15 120.686 0.035 . . . . . . . 263 ASN N . 50401 1 52 . 1 . 1 25 25 ALA H H 1 8.182 0.001 . . . . . . . 264 ALA HN . 50401 1 53 . 1 . 1 25 25 ALA N N 15 124.310 0.016 . . . . . . . 264 ALA N . 50401 1 54 . 1 . 1 26 26 SER H H 1 8.213 0.002 . . . . . . . 265 SER HN . 50401 1 55 . 1 . 1 26 26 SER N N 15 114.610 0.015 . . . . . . . 265 SER N . 50401 1 56 . 1 . 1 27 27 SER H H 1 8.207 0.004 . . . . . . . 266 SER HN . 50401 1 57 . 1 . 1 27 27 SER CA C 13 58.264 0.000 . . . . . . . 266 SER CA . 50401 1 58 . 1 . 1 27 27 SER CB C 13 63.721 0.000 . . . . . . . 266 SER CB . 50401 1 59 . 1 . 1 27 27 SER N N 15 117.670 0.037 . . . . . . . 266 SER N . 50401 1 60 . 1 . 1 28 28 VAL H H 1 8.011 0.003 . . . . . . . 267 VAL HN . 50401 1 61 . 1 . 1 28 28 VAL CA C 13 62.481 0.000 . . . . . . . 267 VAL CA . 50401 1 62 . 1 . 1 28 28 VAL CB C 13 32.580 0.000 . . . . . . . 267 VAL CB . 50401 1 63 . 1 . 1 28 28 VAL N N 15 121.066 0.008 . . . . . . . 267 VAL N . 50401 1 64 . 1 . 1 29 29 SER H H 1 8.279 0.001 . . . . . . . 268 SER HN . 50401 1 65 . 1 . 1 29 29 SER N N 15 118.833 0.005 . . . . . . . 268 SER N . 50401 1 66 . 1 . 1 30 30 THR H H 1 8.064 0.002 . . . . . . . 269 THR HN . 50401 1 67 . 1 . 1 30 30 THR N N 15 116.132 0.008 . . . . . . . 269 THR N . 50401 1 68 . 1 . 1 31 31 ARG H H 1 8.155 0.000 . . . . . . . 270 ARG HN . 50401 1 69 . 1 . 1 31 31 ARG N N 15 123.162 0.006 . . . . . . . 270 ARG N . 50401 1 70 . 1 . 1 32 32 LEU H H 1 8.193 0.001 . . . . . . . 271 LEU HN . 50401 1 71 . 1 . 1 32 32 LEU CA C 13 54.990 0.034 . . . . . . . 271 LEU CA . 50401 1 72 . 1 . 1 32 32 LEU CB C 13 42.326 0.007 . . . . . . . 271 LEU CB . 50401 1 73 . 1 . 1 32 32 LEU N N 15 123.407 0.012 . . . . . . . 271 LEU N . 50401 1 74 . 1 . 1 33 33 SER H H 1 8.152 0.002 . . . . . . . 272 SER HN . 50401 1 75 . 1 . 1 33 33 SER CA C 13 56.193 0.000 . . . . . . . 272 SER CA . 50401 1 76 . 1 . 1 33 33 SER CB C 13 63.465 0.000 . . . . . . . 272 SER CB . 50401 1 77 . 1 . 1 33 33 SER N N 15 117.623 0.021 . . . . . . . 272 SER N . 50401 1 78 . 1 . 1 35 35 LEU H H 1 8.155 0.001 . . . . . . . 274 LEU HN . 50401 1 79 . 1 . 1 35 35 LEU N N 15 121.836 0.005 . . . . . . . 274 LEU N . 50401 1 80 . 1 . 1 36 36 ARG H H 1 8.157 0.000 . . . . . . . 275 ARG HN . 50401 1 81 . 1 . 1 36 36 ARG N N 15 122.526 0.002 . . . . . . . 275 ARG N . 50401 1 82 . 1 . 1 38 38 GLU H H 1 8.631 0.001 . . . . . . . 277 GLU HN . 50401 1 83 . 1 . 1 38 38 GLU N N 15 120.722 0.011 . . . . . . . 277 GLU N . 50401 1 84 . 1 . 1 39 39 SER H H 1 8.064 0.000 . . . . . . . 278 SER HN . 50401 1 85 . 1 . 1 39 39 SER N N 15 115.001 0.003 . . . . . . . 278 SER N . 50401 1 86 . 1 . 1 40 40 GLU H H 1 8.278 0.002 . . . . . . . 279 GLU HN . 50401 1 87 . 1 . 1 40 40 GLU N N 15 123.356 0.003 . . . . . . . 279 GLU N . 50401 1 88 . 1 . 1 41 41 VAL H H 1 7.598 0.002 . . . . . . . 280 VAL HN . 50401 1 89 . 1 . 1 41 41 VAL N N 15 124.272 0.002 . . . . . . . 280 VAL N . 50401 1 stop_ save_