################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7144 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 7144 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 28 28 TRP HD1 H 1 7.29 . . . . . . . 28 TRP HD1 . 7144 1 2 . 1 1 28 28 TRP HE1 H 1 9.35 . . . . . . . 28 TRP HE1 . 7144 1 3 . 1 1 28 28 TRP HE3 H 1 6.75 . . . . . . . 28 TRP HE3 . 7144 1 4 . 1 1 28 28 TRP HZ2 H 1 7.46 . . . . . . . 28 TRP HZ2 . 7144 1 5 . 1 1 28 28 TRP HZ3 H 1 6.24 . . . . . . . 28 TRP HZ3 . 7144 1 6 . 1 1 28 28 TRP HH2 H 1 6.81 . . . . . . . 28 TRP HH2 . 7144 1 7 . 1 1 59 59 ASN HA H 1 5.64 . . . . . . . 59 ASN HA . 7144 1 8 . 1 1 60 60 SER H H 1 9.18 . . . . . . . 60 SER H . 7144 1 9 . 1 1 62 62 TRP HD1 H 1 7.08 . . . . . . . 62 TRP HD1 . 7144 1 10 . 1 1 62 62 TRP HE1 H 1 10.14 . . . . . . . 62 TRP HE1 . 7144 1 11 . 1 1 62 62 TRP HZ2 H 1 7.46 . . . . . . . 62 TRP HZ2 . 7144 1 12 . 1 1 62 62 TRP HZ3 H 1 6.84 . . . . . . . 62 TRP HZ3 . 7144 1 13 . 1 1 63 63 TRP HE1 H 1 10.23 . . . . . . . 63 TRP HE1 . 7144 1 14 . 1 1 64 64 CYS H H 1 7.6 . . . . . . . 64 CYS H . 7144 1 15 . 1 1 65 65 ASN HA H 1 5.51 . . . . . . . 65 ASN HA . 7144 1 16 . 1 1 66 66 ASP H H 1 9.66 . . . . . . . 66 ASP H . 7144 1 17 . 1 1 94 94 CYS HA H 1 5.02 . . . . . . . 94 CYS HA . 7144 1 18 . 1 1 98 98 ILE H H 1 7.91 . . . . . . . 98 ILE H . 7144 1 19 . 1 1 98 98 ILE HG12 H 1 -2.06 . . . . . . . 98 ILE HG12 . 7144 1 20 . 1 1 98 98 ILE HG21 H 1 -0.27 . . . . . . . 98 ILE HG2 . 7144 1 21 . 1 1 98 98 ILE HG22 H 1 -0.27 . . . . . . . 98 ILE HG2 . 7144 1 22 . 1 1 98 98 ILE HG23 H 1 -0.27 . . . . . . . 98 ILE HG2 . 7144 1 23 . 1 1 98 98 ILE HD11 H 1 -0.01 . . . . . . . 98 ILE HD1 . 7144 1 24 . 1 1 98 98 ILE HD12 H 1 -0.01 . . . . . . . 98 ILE HD1 . 7144 1 25 . 1 1 98 98 ILE HD13 H 1 -0.01 . . . . . . . 98 ILE HD1 . 7144 1 26 . 1 1 105 105 MET HB2 H 1 -0.96 . . . . . . . 105 MET HB2 . 7144 1 27 . 1 1 105 105 MET HE1 H 1 0 . . . . . . . 105 MET HE . 7144 1 28 . 1 1 105 105 MET HE2 H 1 0 . . . . . . . 105 MET HE . 7144 1 29 . 1 1 105 105 MET HE3 H 1 0 . . . . . . . 105 MET HE . 7144 1 30 . 1 1 107 107 ALA HA H 1 3.86 . . . . . . . 107 ALA HA . 7144 1 31 . 1 1 107 107 ALA HB1 H 1 0.62 . . . . . . . 107 ALA HB . 7144 1 32 . 1 1 107 107 ALA HB2 H 1 0.62 . . . . . . . 107 ALA HB . 7144 1 33 . 1 1 107 107 ALA HB3 H 1 0.62 . . . . . . . 107 ALA HB . 7144 1 34 . 1 1 108 108 TRP HD1 H 1 7.07 . . . . . . . 108 TRP HD1 . 7144 1 35 . 1 1 108 108 TRP HE1 H 1 9.99 . . . . . . . 108 TRP HE1 . 7144 1 36 . 1 1 108 108 TRP HZ2 H 1 6.95 . . . . . . . 108 TRP HZ2 . 7144 1 37 . 1 1 108 108 TRP HH2 H 1 7.22 . . . . . . . 108 TRP HH2 . 7144 1 38 . 1 1 111 111 TRP HE1 H 1 10.36 . . . . . . . 111 TRP HE1 . 7144 1 39 . 1 1 111 111 TRP HZ2 H 1 7.52 . . . . . . . 111 TRP HZ2 . 7144 1 stop_ save_