################################### # 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 15103 _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' . . . 15103 1 2 '2D TOCSY' . . . 15103 1 3 '3D 15N-separated ROESY' . . . 15103 1 4 '15N HSQC' . . . 15103 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 8.80 0.05 . 1 . . . . 646 SER HN . 15103 1 2 . 1 1 2 2 SER N N 15 115.52 0.05 . 1 . . . . 646 SER N . 15103 1 3 . 1 1 3 3 SER H H 1 8.62 0.05 . 1 . . . . 647 SER HN . 15103 1 4 . 1 1 3 3 SER N N 15 117.32 0.05 . 1 . . . . 647 SER N . 15103 1 5 . 1 1 4 4 SER H H 1 8.39 0.05 . 1 . . . . 648 SER HN . 15103 1 6 . 1 1 4 4 SER N N 15 117.46 0.05 . 1 . . . . 648 SER N . 15103 1 7 . 1 1 5 5 CYS H H 1 8.70 0.05 . 1 . . . . 649 CYS HN . 15103 1 8 . 1 1 5 5 CYS N N 15 118.04 0.05 . 1 . . . . 649 CYS N . 15103 1 9 . 1 1 7 7 GLN H H 1 9.12 0.05 . 1 . . . . 651 GLN HN . 15103 1 10 . 1 1 7 7 GLN N N 15 117.06 0.05 . 1 . . . . 651 GLN N . 15103 1 11 . 1 1 8 8 PHE H H 1 7.86 0.05 . 1 . . . . 652 PHE HN . 15103 1 12 . 1 1 8 8 PHE N N 15 117.22 0.05 . 1 . . . . 652 PHE N . 15103 1 13 . 1 1 10 10 SER H H 1 8.43 0.05 . 1 . . . . 654 SER HN . 15103 1 14 . 1 1 10 10 SER N N 15 111.87 0.05 . 1 . . . . 654 SER N . 15103 1 15 . 1 1 11 11 CYS H H 1 8.26 0.05 . 1 . . . . 655 CYS HN . 15103 1 16 . 1 1 11 11 CYS N N 15 121.35 0.05 . 1 . . . . 655 CYS N . 15103 1 17 . 1 1 12 12 SER H H 1 9.02 0.05 . 1 . . . . 656 SER HN . 15103 1 18 . 1 1 12 12 SER N N 15 123.69 0.05 . 1 . . . . 656 SER N . 15103 1 19 . 1 1 14 14 SER H H 1 8.03 0.05 . 1 . . . . 658 SER HN . 15103 1 20 . 1 1 14 14 SER N N 15 112.49 0.05 . 1 . . . . 658 SER N . 15103 1 21 . 1 1 15 15 CYS H H 1 7.95 0.05 . 1 . . . . 659 CYS HN . 15103 1 22 . 1 1 15 15 CYS N N 15 117.38 0.05 . 1 . . . . 659 CYS N . 15103 1 23 . 1 1 16 16 ALA H H 1 7.78 0.05 . 1 . . . . 660 ALA HN . 15103 1 24 . 1 1 16 16 ALA N N 15 126.05 0.05 . 1 . . . . 660 ALA N . 15103 1 25 . 1 1 18 18 GLN H H 1 9.16 0.05 . 1 . . . . 662 GLN HN . 15103 1 26 . 1 1 18 18 GLN N N 15 126.17 0.05 . 1 . . . . 662 GLN N . 15103 1 27 . 1 1 19 19 CYS H H 1 9.04 0.05 . 1 . . . . 663 CYS HN . 15103 1 28 . 1 1 19 19 CYS N N 15 112.42 0.05 . 1 . . . . 663 CYS N . 15103 1 29 . 1 1 20 20 SER H H 1 9.27 0.05 . 1 . . . . 664 SER HN . 15103 1 30 . 1 1 20 20 SER N N 15 114.91 0.05 . 1 . . . . 664 SER N . 15103 1 31 . 1 1 21 21 GLN H H 1 9.09 0.05 . 1 . . . . 665 GLN HN . 15103 1 32 . 1 1 21 21 GLN N N 15 124.02 0.05 . 1 . . . . 665 GLN N . 15103 1 33 . 1 1 22 22 GLN H H 1 8.32 0.05 . 1 . . . . 666 GLN HN . 15103 1 34 . 1 1 22 22 GLN N N 15 115.32 0.05 . 1 . . . . 666 GLN N . 15103 1 35 . 1 1 23 23 CYS H H 1 7.69 0.05 . 1 . . . . 667 CYS HN . 15103 1 36 . 1 1 23 23 CYS N N 15 118.93 0.05 . 1 . . . . 667 CYS N . 15103 1 37 . 1 1 24 24 CYS H H 1 8.25 0.05 . 1 . . . . 668 CYS HN . 15103 1 38 . 1 1 24 24 CYS N N 15 116.15 0.05 . 1 . . . . 668 CYS N . 15103 1 39 . 1 1 25 25 GLN H H 1 7.86 0.05 . 1 . . . . 669 GLN HN . 15103 1 40 . 1 1 25 25 GLN N N 15 118.45 0.05 . 1 . . . . 669 GLN N . 15103 1 41 . 1 1 26 26 GLN H H 1 7.72 0.05 . 1 . . . . 670 GLN HN . 15103 1 42 . 1 1 26 26 GLN N N 15 122.06 0.05 . 1 . . . . 670 GLN N . 15103 1 stop_ save_