################################### # 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 15104 _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 NOESY' . . . 15104 1 2 '2D TOCSY' . . . 15104 1 3 '3D 15N-separated ROESY' . . . 15104 1 4 '15N HSQC' . . . 15104 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 2 2 SER H H 1 8.77 0.05 . 1 . . . . 719 SER HN . 15104 1 2 . 1 1 2 2 SER N N 15 115.88 0.05 . 1 . . . . 719 SER N . 15104 1 3 . 1 1 3 3 ALA H H 1 8.64 0.05 . 1 . . . . 720 ALA HN . 15104 1 4 . 1 1 3 3 ALA N N 15 126.19 0.05 . 1 . . . . 720 ALA N . 15104 1 5 . 1 1 4 4 GLN H H 1 8.50 0.05 . 1 . . . . 721 GLN HN . 15104 1 6 . 1 1 4 4 GLN N N 15 120.23 0.05 . 1 . . . . 721 GLN N . 15104 1 7 . 1 1 5 5 ASN H H 1 8.70 0.05 . 1 . . . . 722 ASN HN . 15104 1 8 . 1 1 5 5 ASN N N 15 120.40 0.05 . 1 . . . . 722 ASN N . 15104 1 9 . 1 1 7 7 CYS H H 1 7.64 0.05 . 1 . . . . 724 CYS HN . 15104 1 10 . 1 1 7 7 CYS N N 15 115.60 0.05 . 1 . . . . 724 CYS N . 15104 1 11 . 1 1 8 8 SER H H 1 8.57 0.05 . 1 . . . . 725 SER HN . 15104 1 12 . 1 1 8 8 SER N N 15 113.80 0.05 . 1 . . . . 725 SER N . 15104 1 13 . 1 1 9 9 LEU H H 1 7.69 0.05 . 1 . . . . 726 LEU HN . 15104 1 14 . 1 1 9 9 LEU N N 15 119.84 0.05 . 1 . . . . 726 LEU N . 15104 1 15 . 1 1 10 10 GLN H H 1 7.87 0.05 . 1 . . . . 727 GLN HN . 15104 1 16 . 1 1 10 10 GLN N N 15 115.18 0.05 . 1 . . . . 727 GLN N . 15104 1 17 . 1 1 11 11 GLN H H 1 7.85 0.05 . 1 . . . . 728 GLN HN . 15104 1 18 . 1 1 11 11 GLN N N 15 117.23 0.05 . 1 . . . . 728 GLN N . 15104 1 19 . 1 1 13 13 GLY H H 1 8.74 0.05 . 1 . . . . 730 GLY HN . 15104 1 20 . 1 1 13 13 GLY N N 15 112.43 0.05 . 1 . . . . 730 GLY N . 15104 1 21 . 1 1 14 14 CYS H H 1 8.17 0.05 . 1 . . . . 731 CYS HN . 15104 1 22 . 1 1 14 14 CYS N N 15 120.79 0.05 . 1 . . . . 731 CYS N . 15104 1 23 . 1 1 15 15 SER H H 1 8.93 0.05 . 1 . . . . 732 SER HN . 15104 1 24 . 1 1 15 15 SER N N 15 122.78 0.05 . 1 . . . . 732 SER N . 15104 1 25 . 1 1 16 16 SER H H 1 9.04 0.05 . 1 . . . . 733 SER HN . 15104 1 26 . 1 1 16 16 SER N N 15 123.38 0.05 . 1 . . . . 733 SER N . 15104 1 27 . 1 1 17 17 ALA H H 1 8.48 0.05 . 1 . . . . 734 ALA HN . 15104 1 28 . 1 1 17 17 ALA N N 15 125.35 0.05 . 1 . . . . 734 ALA N . 15104 1 29 . 1 1 18 18 CYS H H 1 7.81 0.05 . 1 . . . . 735 CYS HN . 15104 1 30 . 1 1 18 18 CYS N N 15 113.27 0.05 . 1 . . . . 735 CYS N . 15104 1 31 . 1 1 19 19 ALA H H 1 7.88 0.05 . 1 . . . . 736 ALA HN . 15104 1 32 . 1 1 19 19 ALA N N 15 127.54 0.05 . 1 . . . . 736 ALA N . 15104 1 33 . 1 1 21 21 ALA H H 1 8.92 0.05 . 1 . . . . 738 ALA HN . 15104 1 34 . 1 1 21 21 ALA N N 15 126.31 0.05 . 1 . . . . 738 ALA N . 15104 1 35 . 1 1 22 22 CYS H H 1 8.81 0.05 . 1 . . . . 739 CYS HN . 15104 1 36 . 1 1 22 22 CYS N N 15 111.62 0.05 . 1 . . . . 739 CYS N . 15104 1 37 . 1 1 23 23 ARG H H 1 9.26 0.05 . 1 . . . . 740 ARG HN . 15104 1 38 . 1 1 23 23 ARG N N 15 118.38 0.05 . 1 . . . . 740 ARG N . 15104 1 39 . 1 1 24 24 LEU H H 1 9.02 0.05 . 1 . . . . 741 LEU HN . 15104 1 40 . 1 1 24 24 LEU N N 15 126.16 0.05 . 1 . . . . 741 LEU N . 15104 1 41 . 1 1 25 25 SER H H 1 8.50 0.05 . 1 . . . . 742 SER HN . 15104 1 42 . 1 1 25 25 SER N N 15 111.58 0.05 . 1 . . . . 742 SER N . 15104 1 43 . 1 1 26 26 CYS H H 1 7.23 0.05 . 1 . . . . 743 CYS HN . 15104 1 44 . 1 1 26 26 CYS N N 15 121.53 0.05 . 1 . . . . 743 CYS N . 15104 1 45 . 1 1 27 27 CYS H H 1 8.71 0.05 . 1 . . . . 744 CYS HN . 15104 1 46 . 1 1 27 27 CYS N N 15 119.75 0.05 . 1 . . . . 744 CYS N . 15104 1 47 . 1 1 28 28 SER H H 1 8.40 0.05 . 1 . . . . 745 SER HN . 15104 1 48 . 1 1 28 28 SER N N 15 113.86 0.05 . 1 . . . . 745 SER N . 15104 1 49 . 1 1 29 29 LEU H H 1 7.68 0.05 . 1 . . . . 746 LEU HN . 15104 1 50 . 1 1 29 29 LEU N N 15 122.74 0.05 . 1 . . . . 746 LEU N . 15104 1 51 . 1 1 30 30 GLY H H 1 7.97 0.05 . 1 . . . . 747 GLY HN . 15104 1 52 . 1 1 30 30 GLY N N 15 112.96 0.05 . 1 . . . . 747 GLY N . 15104 1 stop_ save_