################################### # 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 25235 _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 '3D CBCA(CO)NH' . . . 25235 1 2 '3D HNCACB' . . . 25235 1 3 '3D HNCO' . . . 25235 1 4 '3D HN(CA)CO' . . . 25235 1 5 '3D C(CO)NH' . . . 25235 1 6 '3D HCCH-TOCSY' . . . 25235 1 11 '3D HNHA' . . . 25235 1 12 '3D HNHB' . . . 25235 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 $TOPSPIN . . 25235 1 2 $SPARKY . . 25235 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 26 26 GLU H H 1 8.20 0.02 . 1 . . . A 26 GLU H . 25235 1 2 . 1 1 26 26 GLU HA H 1 5.30 0.02 . 1 . . . A 26 GLU HA . 25235 1 3 . 1 1 26 26 GLU HB2 H 1 1.88 0.02 . 1 . . . A 26 GLU HB2 . 25235 1 4 . 1 1 26 26 GLU HB3 H 1 1.81 0.02 . 1 . . . A 26 GLU HB3 . 25235 1 5 . 1 1 26 26 GLU HG2 H 1 2.04 0.02 . 2 . . . A 26 GLU HG2 . 25235 1 6 . 1 1 26 26 GLU HG3 H 1 1.93 0.02 . 2 . . . A 26 GLU HG3 . 25235 1 7 . 1 1 26 26 GLU C C 13 172.42 0.05 . 1 . . . A 26 GLU C . 25235 1 8 . 1 1 26 26 GLU CA C 13 54.62 0.05 . 1 . . . A 26 GLU CA . 25235 1 9 . 1 1 26 26 GLU CB C 13 34.81 0.05 . 1 . . . A 26 GLU CB . 25235 1 10 . 1 1 26 26 GLU CG C 13 37.28 0.05 . 1 . . . A 26 GLU CG . 25235 1 11 . 1 1 26 26 GLU N N 15 119.26 0.05 . 1 . . . A 26 GLU N . 25235 1 12 . 1 1 42 42 ASN H H 1 8.42 0.02 . 1 . . . A 42 ASN H . 25235 1 13 . 1 1 42 42 ASN HA H 1 4.64 0.02 . 1 . . . A 42 ASN HA . 25235 1 14 . 1 1 42 42 ASN HB2 H 1 3.08 0.02 . 1 . . . A 42 ASN HB2 . 25235 1 15 . 1 1 42 42 ASN HB3 H 1 2.71 0.02 . 1 . . . A 42 ASN HB3 . 25235 1 16 . 1 1 42 42 ASN HD21 H 1 7.56 0.02 . 1 . . . A 42 ASN HD21 . 25235 1 17 . 1 1 42 42 ASN HD22 H 1 6.98 0.02 . 1 . . . A 42 ASN HD22 . 25235 1 18 . 1 1 42 42 ASN C C 13 174.04 0.05 . 1 . . . A 42 ASN C . 25235 1 19 . 1 1 42 42 ASN CA C 13 54.91 0.05 . 1 . . . A 42 ASN CA . 25235 1 20 . 1 1 42 42 ASN CB C 13 39.42 0.05 . 1 . . . A 42 ASN CB . 25235 1 21 . 1 1 42 42 ASN N N 15 121.32 0.05 . 1 . . . A 42 ASN N . 25235 1 22 . 1 1 42 42 ASN ND2 N 15 114.62 0.05 . 1 . . . A 42 ASN ND2 . 25235 1 23 . 1 1 71 71 PRO HA H 1 4.37 0.02 . 1 . . . A 71 PRO HA . 25235 1 24 . 1 1 71 71 PRO HB2 H 1 1.84 0.02 . 1 . . . A 71 PRO HB2 . 25235 1 25 . 1 1 71 71 PRO HB3 H 1 2.19 0.02 . 1 . . . A 71 PRO HB3 . 25235 1 26 . 1 1 71 71 PRO HG2 H 1 1.95 0.02 . 1 . . . A 71 PRO HG2 . 25235 1 27 . 1 1 71 71 PRO HG3 H 1 1.95 0.02 . 1 . . . A 71 PRO HG3 . 25235 1 28 . 1 1 71 71 PRO HD2 H 1 3.72 0.02 . 1 . . . A 71 PRO HD2 . 25235 1 29 . 1 1 71 71 PRO HD3 H 1 3.72 0.02 . 1 . . . A 71 PRO HD3 . 25235 1 30 . 1 1 71 71 PRO C C 13 176.52 0.05 . 1 . . . A 71 PRO C . 25235 1 31 . 1 1 71 71 PRO CA C 13 62.76 0.05 . 1 . . . A 71 PRO CA . 25235 1 32 . 1 1 71 71 PRO CB C 13 31.72 0.05 . 1 . . . A 71 PRO CB . 25235 1 33 . 1 1 71 71 PRO CG C 13 27.45 0.05 . 1 . . . A 71 PRO CG . 25235 1 34 . 1 1 71 71 PRO CD C 13 50.69 0.05 . 1 . . . A 71 PRO CD . 25235 1 stop_ save_