################################### # 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 17648 _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 'NCACX 50 ms DARR' . . . 17648 1 2 'NCOCX 50 ms DARR' . . . 17648 1 3 'CANcoCX 50 ms DARR' . . . 17648 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 64 64 THR C C 13 172.622 0.177 . 1 . . . . 64 THR C . 17648 1 2 . 1 1 64 64 THR CA C 13 62.238 0.119 . 1 . . . . 64 THR CA . 17648 1 3 . 1 1 64 64 THR CB C 13 69.776 0.159 . 1 . . . . 64 THR CB . 17648 1 4 . 1 1 64 64 THR CG2 C 13 21.827 0.065 . 1 . . . . 64 THR CG2 . 17648 1 5 . 1 1 64 64 THR N N 15 126.557 0.113 . 1 . . . . 64 THR N . 17648 1 6 . 1 1 65 65 ASN C C 13 172.620 0.173 . 1 . . . . 65 ASN C . 17648 1 7 . 1 1 65 65 ASN CA C 13 51.762 0.168 . 1 . . . . 65 ASN CA . 17648 1 8 . 1 1 65 65 ASN CB C 13 42.887 0.181 . 1 . . . . 65 ASN CB . 17648 1 9 . 1 1 65 65 ASN CG C 13 175.142 0.118 . 1 . . . . 65 ASN CG . 17648 1 10 . 1 1 65 65 ASN N N 15 125.247 0.175 . 1 . . . . 65 ASN N . 17648 1 11 . 1 1 65 65 ASN ND2 N 15 114.999 0.184 . 1 . . . . 65 ASN ND2 . 17648 1 12 . 1 1 66 66 VAL C C 13 177.815 0.188 . 1 . . . . 66 VAL C . 17648 1 13 . 1 1 66 66 VAL CA C 13 60.685 0.155 . 1 . . . . 66 VAL CA . 17648 1 14 . 1 1 66 66 VAL CB C 13 33.160 0.158 . 1 . . . . 66 VAL CB . 17648 1 15 . 1 1 66 66 VAL CG1 C 13 21.234 0.131 . 2 . . . . 66 VAL CG1 . 17648 1 16 . 1 1 66 66 VAL CG2 C 13 19.988 0.195 . 2 . . . . 66 VAL CG2 . 17648 1 17 . 1 1 66 66 VAL N N 15 127.374 0.180 . 1 . . . . 66 VAL N . 17648 1 18 . 1 1 67 67 GLY C C 13 172.678 0.134 . 1 . . . . 67 GLY C . 17648 1 19 . 1 1 67 67 GLY CA C 13 46.508 0.147 . 1 . . . . 67 GLY CA . 17648 1 20 . 1 1 67 67 GLY N N 15 111.236 0.175 . 1 . . . . 67 GLY N . 17648 1 21 . 1 1 68 68 GLY C C 13 172.402 0.167 . 1 . . . . 68 GLY C . 17648 1 22 . 1 1 68 68 GLY CA C 13 43.315 0.185 . 1 . . . . 68 GLY CA . 17648 1 23 . 1 1 68 68 GLY N N 15 102.750 0.182 . 1 . . . . 68 GLY N . 17648 1 24 . 1 1 69 69 ALA C C 13 175.408 0.127 . 1 . . . . 69 ALA C . 17648 1 25 . 1 1 69 69 ALA CA C 13 50.283 0.161 . 1 . . . . 69 ALA CA . 17648 1 26 . 1 1 69 69 ALA CB C 13 23.388 0.133 . 1 . . . . 69 ALA CB . 17648 1 27 . 1 1 69 69 ALA N N 15 126.394 0.163 . 1 . . . . 69 ALA N . 17648 1 28 . 1 1 75 75 THR C C 13 172.127 0.165 . 1 . . . . 75 THR C . 17648 1 29 . 1 1 75 75 THR CA C 13 61.719 0.151 . 1 . . . . 75 THR CA . 17648 1 30 . 1 1 75 75 THR CB C 13 70.508 0.140 . 1 . . . . 75 THR CB . 17648 1 31 . 1 1 75 75 THR CG2 C 13 21.385 0.092 . 1 . . . . 75 THR CG2 . 17648 1 32 . 1 1 75 75 THR N N 15 127.728 0.186 . 1 . . . . 75 THR N . 17648 1 33 . 1 1 76 76 ALA C C 13 174.401 0.164 . 1 . . . . 76 ALA C . 17648 1 34 . 1 1 76 76 ALA CA C 13 49.737 0.125 . 1 . . . . 76 ALA CA . 17648 1 35 . 1 1 76 76 ALA CB C 13 21.386 0.112 . 1 . . . . 76 ALA CB . 17648 1 36 . 1 1 76 76 ALA N N 15 130.300 0.151 . 1 . . . . 76 ALA N . 17648 1 37 . 1 1 77 77 VAL C C 13 172.938 0.146 . 1 . . . . 77 VAL C . 17648 1 38 . 1 1 77 77 VAL CA C 13 60.544 0.175 . 1 . . . . 77 VAL CA . 17648 1 39 . 1 1 77 77 VAL CB C 13 35.868 0.138 . 1 . . . . 77 VAL CB . 17648 1 40 . 1 1 77 77 VAL CG1 C 13 21.318 0.115 . 2 . . . . 77 VAL CG1 . 17648 1 41 . 1 1 77 77 VAL CG2 C 13 20.424 0.144 . 2 . . . . 77 VAL CG2 . 17648 1 42 . 1 1 77 77 VAL N N 15 123.827 0.191 . 1 . . . . 77 VAL N . 17648 1 43 . 1 1 78 78 ALA C C 13 176.391 0.123 . 1 . . . . 78 ALA C . 17648 1 44 . 1 1 78 78 ALA CA C 13 49.909 0.125 . 1 . . . . 78 ALA CA . 17648 1 45 . 1 1 78 78 ALA CB C 13 24.957 0.145 . 1 . . . . 78 ALA CB . 17648 1 46 . 1 1 78 78 ALA N N 15 130.002 0.123 . 1 . . . . 78 ALA N . 17648 1 47 . 1 1 91 91 ALA C C 13 175.600 0.104 . 1 . . . . 91 ALA C . 17648 1 48 . 1 1 91 91 ALA CA C 13 49.627 0.159 . 1 . . . . 91 ALA CA . 17648 1 49 . 1 1 91 91 ALA CB C 13 23.108 0.161 . 1 . . . . 91 ALA CB . 17648 1 50 . 1 1 91 91 ALA N N 15 127.510 0.163 . 1 . . . . 91 ALA N . 17648 1 51 . 1 1 92 92 THR C C 13 174.692 0.157 . 1 . . . . 92 THR C . 17648 1 52 . 1 1 92 92 THR CA C 13 60.988 0.131 . 1 . . . . 92 THR CA . 17648 1 53 . 1 1 92 92 THR CB C 13 69.957 0.162 . 1 . . . . 92 THR CB . 17648 1 54 . 1 1 92 92 THR CG2 C 13 21.824 0.141 . 1 . . . . 92 THR CG2 . 17648 1 55 . 1 1 92 92 THR N N 15 125.515 0.157 . 1 . . . . 92 THR N . 17648 1 56 . 1 1 93 93 GLY C C 13 170.070 0.184 . 1 . . . . 93 GLY C . 17648 1 57 . 1 1 93 93 GLY CA C 13 47.432 0.154 . 1 . . . . 93 GLY CA . 17648 1 58 . 1 1 93 93 GLY N N 15 114.695 0.195 . 1 . . . . 93 GLY N . 17648 1 stop_ save_