################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50186 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'heptameric archaellin glycan' _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.050 _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' . . . 50186 1 2 '2D 1H-1H COSY' . . . 50186 1 3 '2D 1H-1H TOCSY' . . . 50186 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 1 1 XA H1 H 1 4.790 0.005 . 1 . . . . . 1 A H1 . 50186 1 2 . 1 . 1 1 1 XA H2 H 1 3.610 0.005 . 1 . . . . . 1 A H2 . 50186 1 3 . 1 . 1 1 1 XA H3 H 1 3.790 0.005 . 1 . . . . . 1 A H3 . 50186 1 4 . 1 . 1 1 1 XA H4 H 1 5.670 0.005 . 1 . . . . . 1 A H4 . 50186 1 5 . 1 . 1 1 1 XA H7 H 1 1.570 0.005 . 1 . . . . . 1 A H7 . 50186 1 6 . 1 . 1 1 1 XA C1 C 13 102.2 0.050 . 1 . . . . . 1 A C1 . 50186 1 7 . 1 . 1 1 1 XA C2 C 13 71.90 0.050 . 1 . . . . . 1 A C2 . 50186 1 8 . 1 . 1 1 1 XA C3 C 13 79.10 0.050 . 1 . . . . . 1 A C3 . 50186 1 9 . 1 . 1 1 1 XA C4 C 13 72.40 0.050 . 1 . . . . . 1 A C4 . 50186 1 10 . 1 . 1 1 1 XA C5 C 13 81.80 0.050 . 1 . . . . . 1 A C5 . 50186 1 11 . 1 . 1 1 1 XA C6 C 13 176.9 0.050 . 1 . . . . . 1 A C6 . 50186 1 12 . 1 . 1 1 1 XA C7 C 13 19.10 0.050 . 1 . . . . . 1 A C7 . 50186 1 13 . 1 . 1 2 2 XB H1 H 1 5.560 0.005 . 1 . . . . . 2 B H1 . 50186 1 14 . 1 . 1 2 2 XB H2 H 1 4.160 0.005 . 1 . . . . . 2 B H2 . 50186 1 15 . 1 . 1 2 2 XB H3 H 1 3.800 0.005 . 1 . . . . . 2 B H3 . 50186 1 16 . 1 . 1 2 2 XB H4 H 1 3.530 0.005 . 1 . . . . . 2 B H4 . 50186 1 17 . 1 . 1 2 2 XB H5 H 1 3.940 0.005 . 1 . . . . . 2 B H5 . 50186 1 18 . 1 . 1 2 2 XB H6 H 1 3.790 0.005 . 1 . . . . . 2 B H6 . 50186 1 19 . 1 . 1 2 2 XB H71 H 1 3.710 0.005 . 2 . . . . . 2 B H71 . 50186 1 20 . 1 . 1 2 2 XB H72 H 1 3.850 0.005 . 2 . . . . . 2 B H72 . 50186 1 21 . 1 . 1 2 2 XB C1 C 13 99.70 0.050 . 1 . . . . . 2 B C1 . 50186 1 22 . 1 . 1 2 2 XB C2 C 13 66.80 0.050 . 1 . . . . . 2 B C2 . 50186 1 23 . 1 . 1 2 2 XB C3 C 13 81.60 0.050 . 1 . . . . . 2 B C3 . 50186 1 24 . 1 . 1 2 2 XB C4 C 13 67.40 0.050 . 1 . . . . . 2 B C4 . 50186 1 25 . 1 . 1 2 2 XB C5 C 13 70.60 0.050 . 1 . . . . . 2 B C5 . 50186 1 26 . 1 . 1 2 2 XB C6 C 13 81.50 0.050 . 1 . . . . . 2 B C6 . 50186 1 27 . 1 . 1 2 2 XB C7 C 13 60.90 0.050 . 1 . . . . . 2 B C7 . 50186 1 28 . 1 . 1 3 3 XC H1 H 1 5.490 0.005 . 1 . . . . . 3 C H1 . 50186 1 29 . 1 . 1 3 3 XC H2 H 1 4.210 0.005 . 1 . . . . . 3 C H2 . 50186 1 30 . 1 . 1 3 3 XC H3 H 1 4.020 0.005 . 1 . . . . . 3 C H3 . 50186 1 31 . 1 . 1 3 3 XC H4 H 1 4.630 0.005 . 1 . . . . . 3 C H4 . 50186 1 32 . 1 . 1 3 3 XC H5 H 1 4.890 0.005 . 1 . . . . . 3 C H5 . 50186 1 33 . 1 . 1 3 3 XC C1 C 13 99.10 0.050 . 1 . . . . . 3 C C1 . 50186 1 34 . 1 . 1 3 3 XC C2 C 13 49.80 0.050 . 1 . . . . . 3 C C2 . 50186 1 35 . 1 . 1 3 3 XC C3 C 13 76.00 0.050 . 1 . . . . . 3 C C3 . 50186 1 36 . 1 . 1 3 3 XC C4 C 13 66.40 0.050 . 1 . . . . . 3 C C4 . 50186 1 37 . 1 . 1 3 3 XC C5 C 13 74.70 0.050 . 1 . . . . . 3 C C5 . 50186 1 38 . 1 . 1 3 3 XC C6 C 13 176.2 0.050 . 1 . . . . . 3 C C6 . 50186 1 39 . 1 . 1 4 4 XD H1 H 1 5.460 0.005 . 1 . . . . . 4 D H1 . 50186 1 40 . 1 . 1 4 4 XD H2 H 1 4.120 0.005 . 1 . . . . . 4 D H2 . 50186 1 41 . 1 . 1 4 4 XD H3 H 1 3.960 0.005 . 1 . . . . . 4 D H3 . 50186 1 42 . 1 . 1 4 4 XD H4 H 1 4.570 0.005 . 1 . . . . . 4 D H4 . 50186 1 43 . 1 . 1 4 4 XD H5 H 1 4.760 0.005 . 1 . . . . . 4 D H5 . 50186 1 44 . 1 . 1 4 4 XD C1 C 13 96.80 0.050 . 1 . . . . . 4 D C1 . 50186 1 45 . 1 . 1 4 4 XD C2 C 13 68.70 0.050 . 1 . . . . . 4 D C2 . 50186 1 46 . 1 . 1 4 4 XD C3 C 13 71.40 0.050 . 1 . . . . . 4 D C3 . 50186 1 47 . 1 . 1 4 4 XD C4 C 13 82.10 0.050 . 1 . . . . . 4 D C4 . 50186 1 48 . 1 . 1 4 4 XD C5 C 13 73.00 0.050 . 1 . . . . . 4 D C5 . 50186 1 49 . 1 . 1 4 4 XD C6 C 13 174.8 0.050 . 1 . . . . . 4 D C6 . 50186 1 50 . 1 . 1 5 5 XE H1 H 1 5.330 0.005 . 1 . . . . . 5 E H1 . 50186 1 51 . 1 . 1 5 5 XE H2 H 1 3.990 0.005 . 1 . . . . . 5 E H2 . 50186 1 52 . 1 . 1 5 5 XE H3 H 1 4.030 0.005 . 1 . . . . . 5 E H3 . 50186 1 53 . 1 . 1 5 5 XE H4 H 1 4.470 0.005 . 1 . . . . . 5 E H4 . 50186 1 54 . 1 . 1 5 5 XE H5 H 1 4.230 0.005 . 1 . . . . . 5 E H5 . 50186 1 55 . 1 . 1 5 5 XE C1 C 13 95.10 0.050 . 1 . . . . . 5 E C1 . 50186 1 56 . 1 . 1 5 5 XE C2 C 13 72.10 0.050 . 1 . . . . . 5 E C2 . 50186 1 57 . 1 . 1 5 5 XE C3 C 13 68.20 0.050 . 1 . . . . . 5 E C3 . 50186 1 58 . 1 . 1 5 5 XE C4 C 13 79.90 0.050 . 1 . . . . . 5 E C4 . 50186 1 59 . 1 . 1 5 5 XE C5 C 13 72.00 0.050 . 1 . . . . . 5 E C5 . 50186 1 60 . 1 . 1 5 5 XE C6 C 13 174.0 0.050 . 1 . . . . . 5 E C6 . 50186 1 61 . 1 . 1 6 6 XF H1 H 1 4.990 0.005 . 1 . . . . . 6 F H1 . 50186 1 62 . 1 . 1 6 6 XF H2 H 1 4.310 0.005 . 1 . . . . . 6 F H2 . 50186 1 63 . 1 . 1 6 6 XF H3 H 1 3.730 0.005 . 1 . . . . . 6 F H3 . 50186 1 64 . 1 . 1 6 6 XF H4 H 1 3.910 0.005 . 1 . . . . . 6 F H4 . 50186 1 65 . 1 . 1 6 6 XF H5 H 1 3.340 0.005 . 1 . . . . . 6 F H5 . 50186 1 66 . 1 . 1 6 6 XF H61 H 1 3.770 0.005 . 2 . . . . . 6 F H61 . 50186 1 67 . 1 . 1 6 6 XF H62 H 1 3.920 0.005 . 2 . . . . . 6 F H62 . 50186 1 68 . 1 . 1 6 6 XF C1 C 13 102.6 0.050 . 1 . . . . . 6 F C1 . 50186 1 69 . 1 . 1 6 6 XF C2 C 13 77.00 0.050 . 1 . . . . . 6 F C2 . 50186 1 70 . 1 . 1 6 6 XF C3 C 13 74.20 0.050 . 1 . . . . . 6 F C3 . 50186 1 71 . 1 . 1 6 6 XF C4 C 13 70.10 0.050 . 1 . . . . . 6 F C4 . 50186 1 72 . 1 . 1 6 6 XF C5 C 13 78.30 0.050 . 1 . . . . . 6 F C5 . 50186 1 73 . 1 . 1 6 6 XF C6 C 13 61.80 0.050 . 1 . . . . . 6 F C6 . 50186 1 74 . 1 . 1 7 7 XG H1 H 1 5.120 0.005 . 1 . . . . . 7 G H1 . 50186 1 75 . 1 . 1 7 7 XG H2 H 1 4.080 0.005 . 1 . . . . . 7 G H2 . 50186 1 76 . 1 . 1 7 7 XG H3 H 1 3.930 0.005 . 1 . . . . . 7 G H3 . 50186 1 77 . 1 . 1 7 7 XG H4 H 1 4.300 0.005 . 1 . . . . . 7 G H4 . 50186 1 78 . 1 . 1 7 7 XG H5 H 1 3.780 0.005 . 1 . . . . . 7 G H5 . 50186 1 79 . 1 . 1 7 7 XG H61 H 1 3.780 0.005 . 2 . . . . . 7 G H61 . 50186 1 80 . 1 . 1 7 7 XG H62 H 1 3.780 0.005 . 2 . . . . . 7 G H62 . 50186 1 81 . 1 . 1 7 7 XG C1 C 13 79.40 0.050 . 1 . . . . . 7 G C1 . 50186 1 82 . 1 . 1 7 7 XG C2 C 13 50.70 0.050 . 1 . . . . . 7 G C2 . 50186 1 83 . 1 . 1 7 7 XG C3 C 13 78.90 0.050 . 1 . . . . . 7 G C3 . 50186 1 84 . 1 . 1 7 7 XG C4 C 13 65.50 0.050 . 1 . . . . . 7 G C4 . 50186 1 85 . 1 . 1 7 7 XG C5 C 13 77.60 0.050 . 1 . . . . . 7 G C5 . 50186 1 86 . 1 . 1 7 7 XG C6 C 13 62.3 0.050 . 1 . . . . . 7 G C6 . 50186 1 stop_ save_