################################### # 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 51041 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name erdc _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 . _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-1H TOCSY' . . . 51041 1 2 '2D 1H-1H NOESY' . . . 51041 1 3 '2D 1H-15N HSQC' . . . 51041 1 4 '2D 1H-13C HSQC' . . . 51041 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 $software_1 . . 51041 1 2 $software_2 . . 51041 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 GLU HA H 1 4.09 0.01 . 1 . . . . . 1 GLU HA . 51041 1 2 . 1 . 1 1 1 GLU CA C 13 55.14 0.3 . 1 . . . . . 1 GLU CA . 51041 1 3 . 1 . 1 2 2 LYS H H 1 8.80 0.01 . 1 . . . . . 2 LYS H . 51041 1 4 . 1 . 1 2 2 LYS HA H 1 4.36 0.01 . 1 . . . . . 2 LYS HA . 51041 1 5 . 1 . 1 2 2 LYS CA C 13 56.52 0.3 . 1 . . . . . 2 LYS CA . 51041 1 6 . 1 . 1 2 2 LYS N N 15 124.71 0.3 . 1 . . . . . 2 LYS N . 51041 1 7 . 1 . 1 3 3 LYS H H 1 8.53 0.01 . 1 . . . . . 3 LYS H . 51041 1 8 . 1 . 1 3 3 LYS HA H 1 4.32 0.01 . 1 . . . . . 3 LYS HA . 51041 1 9 . 1 . 1 3 3 LYS CA C 13 56.52 0.3 . 1 . . . . . 3 LYS CA . 51041 1 10 . 1 . 1 3 3 LYS N N 15 124.00 0.3 . 1 . . . . . 3 LYS N . 51041 1 11 . 1 . 1 4 4 GLY H H 1 8.49 0.01 . 1 . . . . . 4 GLY H . 51041 1 12 . 1 . 1 4 4 GLY HA2 H 1 3.99 0.01 . 1 . . . . . 4 GLY HA2 . 51041 1 13 . 1 . 1 4 4 GLY HA3 H 1 3.92 0.01 . 1 . . . . . 4 GLY HA3 . 51041 1 14 . 1 . 1 4 4 GLY CA C 13 45.25 0.3 . 1 . . . . . 4 GLY CA . 51041 1 15 . 1 . 1 4 4 GLY N N 15 110.73 0.3 . 1 . . . . . 4 GLY N . 51041 1 16 . 1 . 1 5 5 ILE H H 1 8.01 0.01 . 1 . . . . . 5 ILE H . 51041 1 17 . 1 . 1 5 5 ILE HA H 1 4.16 0.01 . 1 . . . . . 5 ILE HA . 51041 1 18 . 1 . 1 5 5 ILE CA C 13 61.17 0.3 . 1 . . . . . 5 ILE CA . 51041 1 19 . 1 . 1 5 5 ILE N N 15 120.23 0.3 . 1 . . . . . 5 ILE N . 51041 1 20 . 1 . 1 6 6 LEU H H 1 8.33 0.01 . 1 . . . . . 6 LEU H . 51041 1 21 . 1 . 1 6 6 LEU HA H 1 4.36 0.01 . 1 . . . . . 6 LEU HA . 51041 1 22 . 1 . 1 6 6 LEU CA C 13 55.22 0.3 . 1 . . . . . 6 LEU CA . 51041 1 23 . 1 . 1 6 6 LEU N N 15 126.28 0.3 . 1 . . . . . 6 LEU N . 51041 1 24 . 1 . 1 7 7 GLU H H 1 8.30 0.01 . 1 . . . . . 7 GLU H . 51041 1 25 . 1 . 1 7 7 GLU HA H 1 4.34 0.01 . 1 . . . . . 7 GLU HA . 51041 1 26 . 1 . 1 7 7 GLU CA C 13 55.80 0.3 . 1 . . . . . 7 GLU CA . 51041 1 27 . 1 . 1 7 7 GLU N N 15 122.16 0.3 . 1 . . . . . 7 GLU N . 51041 1 28 . 1 . 1 8 8 LYS H H 1 8.34 0.01 . 1 . . . . . 8 LYS H . 51041 1 29 . 1 . 1 8 8 LYS HA H 1 4.29 0.01 . 1 . . . . . 8 LYS HA . 51041 1 30 . 1 . 1 8 8 LYS CA C 13 56.49 0.3 . 1 . . . . . 8 LYS CA . 51041 1 31 . 1 . 1 8 8 LYS N N 15 123.03 0.3 . 1 . . . . . 8 LYS N . 51041 1 32 . 1 . 1 9 9 ILE H H 1 8.12 0.01 . 1 . . . . . 9 ILE H . 51041 1 33 . 1 . 1 9 9 ILE HA H 1 4.12 0.01 . 1 . . . . . 9 ILE HA . 51041 1 34 . 1 . 1 9 9 ILE CA C 13 61.16 0.3 . 1 . . . . . 9 ILE CA . 51041 1 35 . 1 . 1 9 9 ILE N N 15 122.25 0.3 . 1 . . . . . 9 ILE N . 51041 1 36 . 1 . 1 10 10 LYS H H 1 8.39 0.01 . 1 . . . . . 10 LYS H . 51041 1 37 . 1 . 1 10 10 LYS HA H 1 4.29 0.01 . 1 . . . . . 10 LYS HA . 51041 1 38 . 1 . 1 10 10 LYS CA C 13 56.43 0.3 . 1 . . . . . 10 LYS CA . 51041 1 39 . 1 . 1 10 10 LYS N N 15 125.85 0.3 . 1 . . . . . 10 LYS N . 51041 1 40 . 1 . 1 11 11 GLU H H 1 8.28 0.01 . 1 . . . . . 11 GLU H . 51041 1 41 . 1 . 1 11 11 GLU HA H 1 4.33 0.01 . 1 . . . . . 11 GLU HA . 51041 1 42 . 1 . 1 11 11 GLU CA C 13 55.73 0.3 . 1 . . . . . 11 GLU CA . 51041 1 43 . 1 . 1 11 11 GLU N N 15 122.20 0.3 . 1 . . . . . 11 GLU N . 51041 1 44 . 1 . 1 12 12 LYS H H 1 8.39 0.01 . 1 . . . . . 12 LYS H . 51041 1 45 . 1 . 1 12 12 LYS HA H 1 4.29 0.01 . 1 . . . . . 12 LYS HA . 51041 1 46 . 1 . 1 12 12 LYS CA C 13 56.45 0.3 . 1 . . . . . 12 LYS CA . 51041 1 47 . 1 . 1 12 12 LYS N N 15 123.41 0.3 . 1 . . . . . 12 LYS N . 51041 1 48 . 1 . 1 13 13 LEU H H 1 8.33 0.01 . 1 . . . . . 13 LEU H . 51041 1 49 . 1 . 1 13 13 LEU HA H 1 4.64 0.01 . 1 . . . . . 13 LEU HA . 51041 1 50 . 1 . 1 13 13 LEU CA C 13 53.04 0.3 . 1 . . . . . 13 LEU CA . 51041 1 51 . 1 . 1 13 13 LEU N N 15 125.60 0.3 . 1 . . . . . 13 LEU N . 51041 1 52 . 1 . 1 14 14 PRO HA H 1 4.41 0.01 . 1 . . . . . 14 PRO HA . 51041 1 53 . 1 . 1 14 14 PRO CA C 13 63.54 0.3 . 1 . . . . . 14 PRO CA . 51041 1 54 . 1 . 1 15 15 GLY H H 1 8.45 0.01 . 1 . . . . . 15 GLY H . 51041 1 55 . 1 . 1 15 15 GLY HA2 H 1 3.93 0.01 . 2 . . . . . 15 GLY HA2 . 51041 1 56 . 1 . 1 15 15 GLY HA3 H 1 3.93 0.01 . 2 . . . . . 15 GLY HA3 . 51041 1 57 . 1 . 1 15 15 GLY CA C 13 44.93 0.3 . 1 . . . . . 15 GLY CA . 51041 1 58 . 1 . 1 15 15 GLY N N 15 110.39 0.3 . 1 . . . . . 15 GLY N . 51041 1 stop_ save_