################################### # 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 51443 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Tetrahymena p50 peptide' _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 TROSY' . . . 51443 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 . . 51443 1 2 $software_2 . . 51443 1 4 $software_4 . . 51443 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 4 4 GLN H H 1 8.412 0.00 . . . . . . . 230 GLN H . 51443 1 2 . 1 . 1 4 4 GLN CA C 13 52.910 0.08 . . . . . . . 230 GLN CA . 51443 1 3 . 1 . 1 4 4 GLN N N 15 121.601 0.00 . . . . . . . 230 GLN N . 51443 1 4 . 1 . 1 5 5 ASP H H 1 8.390 0.07 . . . . . . . 231 ASP H . 51443 1 5 . 1 . 1 5 5 ASP C C 13 175.079 0.00 . . . . . . . 231 ASP C . 51443 1 6 . 1 . 1 5 5 ASP CA C 13 50.736 0.10 . . . . . . . 231 ASP CA . 51443 1 7 . 1 . 1 5 5 ASP CB C 13 38.685 0.10 . . . . . . . 231 ASP CB . 51443 1 8 . 1 . 1 5 5 ASP N N 15 122.036 0.20 . . . . . . . 231 ASP N . 51443 1 9 . 1 . 1 6 6 ASP H H 1 8.601 0.20 . . . . . . . 232 ASP H . 51443 1 10 . 1 . 1 6 6 ASP C C 13 174.746 0.00 . . . . . . . 232 ASP C . 51443 1 11 . 1 . 1 6 6 ASP CA C 13 54.504 0.06 . . . . . . . 232 ASP CA . 51443 1 12 . 1 . 1 6 6 ASP N N 15 124.640 1.65 . . . . . . . 232 ASP N . 51443 1 13 . 1 . 1 7 7 PHE H H 1 8.482 0.15 . . . . . . . 233 PHE H . 51443 1 14 . 1 . 1 7 7 PHE C C 13 172.661 0.00 . . . . . . . 233 PHE C . 51443 1 15 . 1 . 1 7 7 PHE CA C 13 55.491 0.15 . . . . . . . 233 PHE CA . 51443 1 16 . 1 . 1 7 7 PHE N N 15 118.581 1.00 . . . . . . . 233 PHE N . 51443 1 17 . 1 . 1 8 8 GLY H H 1 7.501 0.35 . . . . . . . 234 GLY H . 51443 1 18 . 1 . 1 8 8 GLY CA C 13 41.612 0.12 . . . . . . . 234 GLY CA . 51443 1 19 . 1 . 1 8 8 GLY N N 15 110.260 0.09 . . . . . . . 234 GLY N . 51443 1 20 . 1 . 1 9 9 ASP H H 1 8.470 0.13 . . . . . . . 235 ASP H . 51443 1 21 . 1 . 1 9 9 ASP C C 13 174.970 0.00 . . . . . . . 235 ASP C . 51443 1 22 . 1 . 1 9 9 ASP CA C 13 53.684 0.02 . . . . . . . 235 ASP CA . 51443 1 23 . 1 . 1 9 9 ASP N N 15 124.281 2.03 . . . . . . . 235 ASP N . 51443 1 24 . 1 . 1 10 10 GLY H H 1 8.760 0.19 . . . . . . . 236 GLY H . 51443 1 25 . 1 . 1 10 10 GLY C C 13 172.246 0.00 . . . . . . . 236 GLY C . 51443 1 26 . 1 . 1 10 10 GLY CA C 13 42.016 0.03 . . . . . . . 236 GLY CA . 51443 1 27 . 1 . 1 10 10 GLY N N 15 113.243 2.11 . . . . . . . 236 GLY N . 51443 1 28 . 1 . 1 11 11 CYS H H 1 8.145 0.02 . . . . . . . 237 CYS H . 51443 1 29 . 1 . 1 11 11 CYS C C 13 173.061 0.00 . . . . . . . 237 CYS C . 51443 1 30 . 1 . 1 11 11 CYS CA C 13 53.080 0.02 . . . . . . . 237 CYS CA . 51443 1 31 . 1 . 1 11 11 CYS N N 15 121.269 0.97 . . . . . . . 237 CYS N . 51443 1 32 . 1 . 1 12 12 LEU H H 1 8.429 0.14 . . . . . . . 238 LEU H . 51443 1 33 . 1 . 1 12 12 LEU C C 13 172.241 0.00 . . . . . . . 238 LEU C . 51443 1 34 . 1 . 1 12 12 LEU CA C 13 52.671 0.00 . . . . . . . 238 LEU CA . 51443 1 35 . 1 . 1 12 12 LEU N N 15 127.199 2.01 . . . . . . . 238 LEU N . 51443 1 36 . 1 . 1 13 13 LEU H H 1 8.117 0.03 . . . . . . . 239 LEU H . 51443 1 37 . 1 . 1 13 13 LEU C C 13 172.874 0.00 . . . . . . . 239 LEU C . 51443 1 38 . 1 . 1 13 13 LEU CA C 13 51.630 0.00 . . . . . . . 239 LEU CA . 51443 1 39 . 1 . 1 13 13 LEU N N 15 120.542 1.26 . . . . . . . 239 LEU N . 51443 1 40 . 1 . 1 14 14 GLN H H 1 8.999 0.34 . . . . . . . 240 GLN H . 51443 1 41 . 1 . 1 14 14 GLN C C 13 171.731 0.00 . . . . . . . 240 GLN C . 51443 1 42 . 1 . 1 14 14 GLN CA C 13 51.525 0.10 . . . . . . . 240 GLN CA . 51443 1 43 . 1 . 1 14 14 GLN CB C 13 30.108 0.07 . . . . . . . 240 GLN CB . 51443 1 44 . 1 . 1 14 14 GLN N N 15 120.148 0.36 . . . . . . . 240 GLN N . 51443 1 45 . 1 . 1 15 15 ILE H H 1 8.542 0.19 . . . . . . . 241 ILE H . 51443 1 46 . 1 . 1 15 15 ILE C C 13 171.844 0.00 . . . . . . . 241 ILE C . 51443 1 47 . 1 . 1 15 15 ILE CA C 13 59.422 0.08 . . . . . . . 241 ILE CA . 51443 1 48 . 1 . 1 15 15 ILE N N 15 127.613 1.88 . . . . . . . 241 ILE N . 51443 1 49 . 1 . 1 16 16 VAL H H 1 8.171 0.03 . . . . . . . 242 VAL H . 51443 1 50 . 1 . 1 16 16 VAL C C 13 171.970 0.00 . . . . . . . 242 VAL C . 51443 1 51 . 1 . 1 16 16 VAL CA C 13 59.195 0.13 . . . . . . . 242 VAL CA . 51443 1 52 . 1 . 1 16 16 VAL N N 15 126.317 0.92 . . . . . . . 242 VAL N . 51443 1 53 . 1 . 1 17 17 ASN H H 1 8.245 0.04 . . . . . . . 243 ASN H . 51443 1 54 . 1 . 1 17 17 ASN CA C 13 49.358 0.03 . . . . . . . 243 ASN CA . 51443 1 55 . 1 . 1 17 17 ASN N N 15 123.443 0.47 . . . . . . . 243 ASN N . 51443 1 56 . 1 . 1 18 18 TYR H H 1 8.062 0.04 . . . . . . . 244 TYR H . 51443 1 57 . 1 . 1 18 18 TYR CA C 13 55.968 0.10 . . . . . . . 244 TYR CA . 51443 1 58 . 1 . 1 18 18 TYR N N 15 121.777 0.19 . . . . . . . 244 TYR N . 51443 1 59 . 1 . 1 19 19 THR H H 1 8.021 0.00 . . . . . . . 245 THR H . 51443 1 60 . 1 . 1 19 19 THR N N 15 115.969 0.00 . . . . . . . 245 THR N . 51443 1 61 . 1 . 1 20 20 HIS C C 13 173.063 0.00 . . . . . . . 246 HIS C . 51443 1 62 . 1 . 1 21 21 GLN H H 1 8.475 0.01 . . . . . . . 247 GLN H . 51443 1 63 . 1 . 1 21 21 GLN C C 13 172.879 0.00 . . . . . . . 247 GLN C . 51443 1 64 . 1 . 1 21 21 GLN CA C 13 53.108 0.07 . . . . . . . 247 GLN CA . 51443 1 65 . 1 . 1 21 21 GLN CB C 13 26.995 0.00 . . . . . . . 247 GLN CB . 51443 1 66 . 1 . 1 21 21 GLN N N 15 122.000 0.00 . . . . . . . 247 GLN N . 51443 1 67 . 1 . 1 22 22 SER H H 1 8.378 0.00 . . . . . . . 248 SER H . 51443 1 68 . 1 . 1 22 22 SER C C 13 171.674 0.00 . . . . . . . 248 SER C . 51443 1 69 . 1 . 1 22 22 SER CA C 13 55.761 0.06 . . . . . . . 248 SER CA . 51443 1 70 . 1 . 1 22 22 SER CB C 13 61.102 0.00 . . . . . . . 248 SER CB . 51443 1 71 . 1 . 1 22 22 SER N N 15 117.344 0.01 . . . . . . . 248 SER N . 51443 1 72 . 1 . 1 23 23 LEU H H 1 8.230 0.00 . . . . . . . 249 LEU H . 51443 1 73 . 1 . 1 23 23 LEU C C 13 173.600 0.00 . . . . . . . 249 LEU C . 51443 1 74 . 1 . 1 23 23 LEU CA C 13 52.664 0.10 . . . . . . . 249 LEU CA . 51443 1 75 . 1 . 1 23 23 LEU CB C 13 39.460 0.00 . . . . . . . 249 LEU CB . 51443 1 76 . 1 . 1 23 23 LEU N N 15 124.652 0.06 . . . . . . . 249 LEU N . 51443 1 77 . 1 . 1 24 24 LYS H H 1 7.769 0.00 . . . . . . . 250 LYS H . 51443 1 78 . 1 . 1 24 24 LYS CA C 13 54.865 0.01 . . . . . . . 250 LYS CA . 51443 1 79 . 1 . 1 24 24 LYS N N 15 126.869 0.00 . . . . . . . 250 LYS N . 51443 1 stop_ save_