################################### # 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 17649 _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 'NCACX 50 ms DARR' . . . 17649 1 2 'NCOCX 50 ms DARR' . . . 17649 1 3 'CANcoCX 50 ms DARR' . . . 17649 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 64 64 THR C C 13 172.923 0.148 . . . . . . . 64 THR C . 17649 1 2 . 1 . 1 64 64 THR CA C 13 62.514 0.049 . . . . . . . 64 THR CA . 17649 1 3 . 1 . 1 64 64 THR CB C 13 69.631 0.201 . . . . . . . 64 THR CB . 17649 1 4 . 1 . 1 64 64 THR CG2 C 13 21.719 0.033 . . . . . . . 64 THR CG2 . 17649 1 5 . 1 . 1 64 64 THR N N 15 126.817 0.242 . . . . . . . 64 THR N . 17649 1 6 . 1 . 1 65 65 ASN C C 13 172.882 0.16 . . . . . . . 65 ASN C . 17649 1 7 . 1 . 1 65 65 ASN CA C 13 51.619 0.155 . . . . . . . 65 ASN CA . 17649 1 8 . 1 . 1 65 65 ASN CB C 13 43.664 0.186 . . . . . . . 65 ASN CB . 17649 1 9 . 1 . 1 65 65 ASN CG C 13 174.904 0.109 . . . . . . . 65 ASN CG . 17649 1 10 . 1 . 1 65 65 ASN N N 15 125.540 0.176 . . . . . . . 65 ASN N . 17649 1 11 . 1 . 1 65 65 ASN ND2 N 15 113.390 0.138 . . . . . . . 65 ASN ND2 . 17649 1 12 . 1 . 1 66 66 VAL C C 13 178.007 0.202 . . . . . . . 66 VAL C . 17649 1 13 . 1 . 1 66 66 VAL CA C 13 60.897 0.13 . . . . . . . 66 VAL CA . 17649 1 14 . 1 . 1 66 66 VAL CB C 13 33.680 0.06 . . . . . . . 66 VAL CB . 17649 1 15 . 1 . 1 66 66 VAL CG1 C 13 21.611 0.097 . . . . . . . 66 VAL CG1 . 17649 1 16 . 1 . 1 66 66 VAL CG2 C 13 19.597 0.083 . . . . . . . 66 VAL CG2 . 17649 1 17 . 1 . 1 66 66 VAL N N 15 127.498 0.152 . . . . . . . 66 VAL N . 17649 1 18 . 1 . 1 67 67 GLY C C 13 172.609 0.087 . . . . . . . 67 GLY C . 17649 1 19 . 1 . 1 67 67 GLY CA C 13 46.922 0.138 . . . . . . . 67 GLY CA . 17649 1 20 . 1 . 1 67 67 GLY N N 15 111.609 0.251 . . . . . . . 67 GLY N . 17649 1 21 . 1 . 1 68 68 GLY C C 13 172.620 0.165 . . . . . . . 68 GLY C . 17649 1 22 . 1 . 1 68 68 GLY CA C 13 43.704 0.161 . . . . . . . 68 GLY CA . 17649 1 23 . 1 . 1 68 68 GLY N N 15 103.400 0.127 . . . . . . . 68 GLY N . 17649 1 24 . 1 . 1 69 69 ALA C C 13 175.625 0.039 . . . . . . . 69 ALA C . 17649 1 25 . 1 . 1 69 69 ALA CA C 13 50.611 0.103 . . . . . . . 69 ALA CA . 17649 1 26 . 1 . 1 69 69 ALA CB C 13 23.691 0.151 . . . . . . . 69 ALA CB . 17649 1 27 . 1 . 1 69 69 ALA N N 15 126.768 0.119 . . . . . . . 69 ALA N . 17649 1 28 . 1 . 1 75 75 THR C C 13 172.188 0.208 . . . . . . . 75 THR C . 17649 1 29 . 1 . 1 75 75 THR CA C 13 62.082 0.136 . . . . . . . 75 THR CA . 17649 1 30 . 1 . 1 75 75 THR CB C 13 70.557 0.196 . . . . . . . 75 THR CB . 17649 1 31 . 1 . 1 75 75 THR CG2 C 13 21.597 0.087 . . . . . . . 75 THR CG2 . 17649 1 32 . 1 . 1 75 75 THR N N 15 127.835 0.184 . . . . . . . 75 THR N . 17649 1 33 . 1 . 1 76 76 ALA C C 13 174.445 0.147 . . . . . . . 76 ALA C . 17649 1 34 . 1 . 1 76 76 ALA CA C 13 50.054 0.148 . . . . . . . 76 ALA CA . 17649 1 35 . 1 . 1 76 76 ALA CB C 13 21.517 0.085 . . . . . . . 76 ALA CB . 17649 1 36 . 1 . 1 76 76 ALA N N 15 130.574 0.17 . . . . . . . 76 ALA N . 17649 1 37 . 1 . 1 77 77 VAL C C 13 173.401 0.225 . . . . . . . 77 VAL C . 17649 1 38 . 1 . 1 77 77 VAL CA C 13 60.914 0.069 . . . . . . . 77 VAL CA . 17649 1 39 . 1 . 1 77 77 VAL CB C 13 36.098 0.073 . . . . . . . 77 VAL CB . 17649 1 40 . 1 . 1 77 77 VAL CG1 C 13 21.473 0 . . . . . . . 77 VAL CG1 . 17649 1 41 . 1 . 1 77 77 VAL CG2 C 13 20.609 0.166 . . . . . . . 77 VAL CG2 . 17649 1 42 . 1 . 1 77 77 VAL N N 15 124.102 0.18 . . . . . . . 77 VAL N . 17649 1 43 . 1 . 1 78 78 ALA C C 13 176.306 0.043 . . . . . . . 78 ALA C . 17649 1 44 . 1 . 1 78 78 ALA CA C 13 50.234 0.197 . . . . . . . 78 ALA CA . 17649 1 45 . 1 . 1 78 78 ALA CB C 13 24.943 0.101 . . . . . . . 78 ALA CB . 17649 1 46 . 1 . 1 78 78 ALA N N 15 130.383 0.166 . . . . . . . 78 ALA N . 17649 1 47 . 1 . 1 91 91 ALA C C 13 175.698 0.041 . . . . . . . 91 ALA C . 17649 1 48 . 1 . 1 91 91 ALA CA C 13 49.946 0.14 . . . . . . . 91 ALA CA . 17649 1 49 . 1 . 1 91 91 ALA CB C 13 23.317 0.062 . . . . . . . 91 ALA CB . 17649 1 50 . 1 . 1 91 91 ALA N N 15 127.608 0.115 . . . . . . . 91 ALA N . 17649 1 51 . 1 . 1 92 92 THR C C 13 174.822 0.101 . . . . . . . 92 THR C . 17649 1 52 . 1 . 1 92 92 THR CA C 13 61.324 0.101 . . . . . . . 92 THR CA . 17649 1 53 . 1 . 1 92 92 THR CB C 13 70.341 0.121 . . . . . . . 92 THR CB . 17649 1 54 . 1 . 1 92 92 THR CG2 C 13 22.006 0 . . . . . . . 92 THR CG2 . 17649 1 55 . 1 . 1 92 92 THR N N 15 125.662 0.112 . . . . . . . 92 THR N . 17649 1 56 . 1 . 1 93 93 GLY C C 13 170.237 0.129 . . . . . . . 93 GLY C . 17649 1 57 . 1 . 1 93 93 GLY CA C 13 47.835 0.195 . . . . . . . 93 GLY CA . 17649 1 58 . 1 . 1 93 93 GLY N N 15 115.136 0.064 . . . . . . . 93 GLY N . 17649 1 stop_ save_