################################### # 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 18873 _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 '2D 1H-13C HSQC' . . . 18873 1 2 '2D 1H-1H TOCSY' . . . 18873 1 3 '2D 1H-1H NOESY' . . . 18873 1 4 '2D 1H-13C HMQC-COSY' . . . 18873 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 1 1 SP8a H11 H 1 4.019 0.003 . 1 . . . . 1 SP8 H11 . 18873 1 2 . 1 1 1 1 SP8a H12 H 1 3.711 0.006 . 1 . . . . 1 SP8 H12 . 18873 1 3 . 1 1 1 1 SP8a H21 H 1 1.948 0.002 . 2 . . . . 1 SP8 H21 . 18873 1 4 . 1 1 1 1 SP8a H22 H 1 1.948 0.002 . 2 . . . . 1 SP8 H22 . 18873 1 5 . 1 1 1 1 SP8a H31 H 1 3.077 0.002 . 2 . . . . 1 SP8 H31 . 18873 1 6 . 1 1 1 1 SP8a H32 H 1 3.077 0.002 . 2 . . . . 1 SP8 H32 . 18873 1 7 . 1 1 1 1 SP8a C1 C 13 70.663 0.050 . 1 . . . . 1 SP8 C1 . 18873 1 8 . 1 1 1 1 SP8a C2 C 13 29.424 0.050 . 1 . . . . 1 SP8 C2 . 18873 1 9 . 1 1 1 1 SP8a C3 C 13 40.327 0.050 . 1 . . . . 1 SP8 C3 . 18873 1 10 . 1 1 2 2 NAG H1 H 1 4.525 0.003 . 1 . . . . 2 NAG H1 . 18873 1 11 . 1 1 2 2 NAG H2 H 1 3.943 0.002 . 1 . . . . 2 NAG H2 . 18873 1 12 . 1 1 2 2 NAG H3 H 1 3.863 0.005 . 1 . . . . 2 NAG H3 . 18873 1 13 . 1 1 2 2 NAG H4 H 1 3.934 0.003 . 1 . . . . 2 NAG H4 . 18873 1 14 . 1 1 2 2 NAG H5 H 1 3.602 0.002 . 1 . . . . 2 NAG H5 . 18873 1 15 . 1 1 2 2 NAG H81 H 1 2.042 0.002 . 1 . . . . 2 NAG H8 . 18873 1 16 . 1 1 2 2 NAG H82 H 1 2.042 0.002 . 1 . . . . 2 NAG H8 . 18873 1 17 . 1 1 2 2 NAG H83 H 1 2.042 0.002 . 1 . . . . 2 NAG H8 . 18873 1 18 . 1 1 2 2 NAG H61 H 1 3.866 0.002 . 1 . . . . 2 NAG H61 . 18873 1 19 . 1 1 2 2 NAG H62 H 1 4.011 0.003 . 1 . . . . 2 NAG H62 . 18873 1 20 . 1 1 2 2 NAG C1 C 13 103.742 0.050 . 1 . . . . 2 NAG C1 . 18873 1 21 . 1 1 2 2 NAG C2 C 13 58.513 0.050 . 1 . . . . 2 NAG C2 . 18873 1 22 . 1 1 2 2 NAG C3 C 13 77.557 0.050 . 1 . . . . 2 NAG C3 . 18873 1 23 . 1 1 2 2 NAG C4 C 13 75.979 0.050 . 1 . . . . 2 NAG C4 . 18873 1 24 . 1 1 2 2 NAG C5 C 13 77.996 0.050 . 1 . . . . 2 NAG C5 . 18873 1 25 . 1 1 2 2 NAG C6 C 13 62.396 0.050 . 1 . . . . 2 NAG C6 . 18873 1 26 . 1 1 2 2 NAG C8 C 13 24.926 0.050 . 1 . . . . 2 NAG C8 . 18873 1 27 . 1 1 3 3 GAL H1 H 1 4.457 0.003 . 1 . . . . 3 GAL H1 . 18873 1 28 . 1 1 3 3 GAL H2 H 1 3.502 0.002 . 1 . . . . 3 GAL H2 . 18873 1 29 . 1 1 3 3 GAL H3 H 1 3.653 0.002 . 1 . . . . 3 GAL H3 . 18873 1 30 . 1 1 3 3 GAL H4 H 1 3.896 0.002 . 1 . . . . 3 GAL H4 . 18873 1 31 . 1 1 3 3 GAL H5 H 1 3.603 0.002 . 1 . . . . 3 GAL H5 . 18873 1 32 . 1 1 3 3 GAL H61 H 1 3.725 0.002 . 2 . . . . 3 GAL H61 . 18873 1 33 . 1 1 3 3 GAL H62 H 1 3.725 0.002 . 2 . . . . 3 GAL H62 . 18873 1 34 . 1 1 3 3 GAL C1 C 13 104.524 0.050 . 1 . . . . 3 GAL C1 . 18873 1 35 . 1 1 3 3 GAL C2 C 13 73.753 0.050 . 1 . . . . 3 GAL C2 . 18873 1 36 . 1 1 3 3 GAL C3 C 13 75.173 0.050 . 1 . . . . 3 GAL C3 . 18873 1 37 . 1 1 3 3 GAL C4 C 13 71.072 0.050 . 1 . . . . 3 GAL C4 . 18873 1 38 . 1 1 3 3 GAL C5 C 13 77.669 0.050 . 1 . . . . 3 GAL C5 . 18873 1 39 . 1 1 3 3 GAL C6 C 13 64.290 0.050 . 1 . . . . 3 GAL C6 . 18873 1 40 . 1 1 4 4 FUC H1 H 1 5.128 0.004 . 1 . . . . 4 FUC H1 . 18873 1 41 . 1 1 4 4 FUC H2 H 1 3.698 0.006 . 1 . . . . 4 FUC H2 . 18873 1 42 . 1 1 4 4 FUC H3 H 1 3.902 0.004 . 1 . . . . 4 FUC H3 . 18873 1 43 . 1 1 4 4 FUC H4 H 1 3.794 0.003 . 1 . . . . 4 FUC H4 . 18873 1 44 . 1 1 4 4 FUC H5 H 1 4.838 0.003 . 1 . . . . 4 FUC H5 . 18873 1 45 . 1 1 4 4 FUC H61 H 1 1.178 0.002 . 1 . . . . 4 FUC H6 . 18873 1 46 . 1 1 4 4 FUC H62 H 1 1.178 0.002 . 1 . . . . 4 FUC H6 . 18873 1 47 . 1 1 4 4 FUC H63 H 1 1.178 0.002 . 1 . . . . 4 FUC H6 . 18873 1 48 . 1 1 4 4 FUC C1 C 13 101.367 0.050 . 1 . . . . 4 FUC C1 . 18873 1 49 . 1 1 4 4 FUC C2 C 13 70.354 0.050 . 1 . . . . 4 FUC C2 . 18873 1 50 . 1 1 4 4 FUC C3 C 13 71.919 0.050 . 1 . . . . 4 FUC C3 . 18873 1 51 . 1 1 4 4 FUC C4 C 13 74.602 0.050 . 1 . . . . 4 FUC C4 . 18873 1 52 . 1 1 4 4 FUC C5 C 13 69.474 0.050 . 1 . . . . 4 FUC C5 . 18873 1 53 . 1 1 4 4 FUC C6 C 13 18.049 0.050 . 1 . . . . 4 FUC C6 . 18873 1 stop_ save_