################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6941 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 . 1D_NMR 1 $sample_1 isotropic 6941 1 . 1H1H_TOCSY 1 $sample_1 isotropic 6941 1 . 1H1H_NOESY 1 $sample_1 isotropic 6941 1 . 1H1H_ROESY 1 $sample_1 isotropic 6941 1 . 1H13C_HSQC 1 $sample_1 isotropic 6941 1 . 1H15N_HSQC 1 $sample_1 isotropic 6941 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_2 . . 6941 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 DAB H1 H 1 2.04 0.012 . 1 . . . . 1 DAB-AC H1 . 6941 1 2 . 1 1 1 1 DAB HA H 1 4.36 0.012 . 1 . . . . 1 DAB-AC HA . 6941 1 3 . 1 1 1 1 DAB HB2 H 1 2.14 0.012 . 1 . . . . 1 DAB-AC HB2 . 6941 1 4 . 1 1 1 1 DAB HB3 H 1 2.05 0.012 . 1 . . . . 1 DAB-AC HB3 . 6941 1 5 . 1 1 1 1 DAB HG2 H 1 3.08 0.012 . 2 . . . . 1 DAB-AC HG2 . 6941 1 6 . 1 1 1 1 DAB HG3 H 1 3.08 0.012 . 2 . . . . 1 DAB-AC HG3 . 6941 1 7 . 1 1 1 1 DAB HZ H 1 7.81 0.012 . 5 . . . . 1 DAB-AC HZ . 6941 1 8 . 1 1 1 1 DAB CA C 13 54.31 0.003 . 1 . . . . 1 DAB-AC CA . 6941 1 9 . 1 1 1 1 DAB CB C 13 31.50 0.003 . 1 . . . . 1 DAB-AC CB . 6941 1 10 . 1 1 1 1 DAB CG C 13 39.10 0.003 . 1 . . . . 1 DAB-AC CG . 6941 1 11 . 1 1 1 1 DAB N N 15 125 0.003 . 9 . . . . 1 DAB-AC N . 6941 1 12 . 1 1 1 1 DAB H H 1 8.63 0.012 . 1 . . . . 1 DAB_AC H . 6941 1 13 . 1 1 2 2 DAB H H 1 8.85 0.012 . 1 . . . . 2 DAB H . 6941 1 14 . 1 1 2 2 DAB HA H 1 4.42 0.012 . 1 . . . . 2 DAB HA . 6941 1 15 . 1 1 2 2 DAB HB2 H 1 2.17 0.012 . 1 . . . . 2 DAB HB2 . 6941 1 16 . 1 1 2 2 DAB HB3 H 1 2.08 0.012 . 1 . . . . 2 DAB HB3 . 6941 1 17 . 1 1 2 2 DAB HG2 H 1 3.08 0.012 . 2 . . . . 2 DAB HG2 . 6941 1 18 . 1 1 2 2 DAB HG3 H 1 3.08 0.012 . 2 . . . . 2 DAB HG3 . 6941 1 19 . 1 1 2 2 DAB HZ H 1 7.81 0.012 . 5 . . . . 2 DAB HZ . 6941 1 20 . 1 1 2 2 DAB CA C 13 53.98 0.003 . 1 . . . . 2 DAB CA . 6941 1 21 . 1 1 2 2 DAB CB C 13 31.58 0.003 . 1 . . . . 2 DAB CB . 6941 1 22 . 1 1 2 2 DAB CG C 13 39.10 0.003 . 1 . . . . 2 DAB CG . 6941 1 23 . 1 1 2 2 DAB N N 15 121.04 0.003 . 1 . . . . 2 DAB N . 6941 1 24 . 1 1 3 3 ALA H H 1 8.64 0.012 . 1 . . . . 3 ALA H . 6941 1 25 . 1 1 3 3 ALA HA H 1 4.25 0.012 . 1 . . . . 3 ALA HA . 6941 1 26 . 1 1 3 3 ALA HB1 H 1 1.39 0.012 . 1 . . . . 3 ALA HB . 6941 1 27 . 1 1 3 3 ALA HB2 H 1 1.39 0.012 . 1 . . . . 3 ALA HB . 6941 1 28 . 1 1 3 3 ALA HB3 H 1 1.39 0.012 . 1 . . . . 3 ALA HB . 6941 1 29 . 1 1 3 3 ALA CA C 13 52.54 0.003 . 1 . . . . 3 ALA CA . 6941 1 30 . 1 1 3 3 ALA CB C 13 19.14 0.003 . 1 . . . . 3 ALA CB . 6941 1 31 . 1 1 3 3 ALA N N 15 124.13 0.003 . 1 . . . . 3 ALA N . 6941 1 32 . 1 1 4 4 ALA H H 1 8.55 0.012 . 1 . . . . 4 ALA H . 6941 1 33 . 1 1 4 4 ALA HA H 1 4.24 0.012 . 1 . . . . 4 ALA HA . 6941 1 34 . 1 1 4 4 ALA HB1 H 1 1.39 0.012 . 1 . . . . 4 ALA HB . 6941 1 35 . 1 1 4 4 ALA HB2 H 1 1.39 0.012 . 1 . . . . 4 ALA HB . 6941 1 36 . 1 1 4 4 ALA HB3 H 1 1.39 0.012 . 1 . . . . 4 ALA HB . 6941 1 37 . 1 1 4 4 ALA CA C 13 52.54 0.003 . 1 . . . . 4 ALA CA . 6941 1 38 . 1 1 4 4 ALA CB C 13 19.14 0.003 . 1 . . . . 4 ALA CB . 6941 1 39 . 1 1 4 4 ALA N N 15 124.56 0.003 . 1 . . . . 4 ALA N . 6941 1 40 . 1 1 5 5 ALA H H 1 8.47 0.012 . 1 . . . . 5 ALA H . 6941 1 41 . 1 1 5 5 ALA HA H 1 4.23 0.012 . 1 . . . . 5 ALA HA . 6941 1 42 . 1 1 5 5 ALA HB1 H 1 1.39 0.012 . 1 . . . . 5 ALA HB . 6941 1 43 . 1 1 5 5 ALA HB2 H 1 1.39 0.012 . 1 . . . . 5 ALA HB . 6941 1 44 . 1 1 5 5 ALA HB3 H 1 1.39 0.012 . 1 . . . . 5 ALA HB . 6941 1 45 . 1 1 5 5 ALA CA C 13 52.54 0.003 . 1 . . . . 5 ALA CA . 6941 1 46 . 1 1 5 5 ALA CB C 13 19.14 0.003 . 1 . . . . 5 ALA CB . 6941 1 47 . 1 1 5 5 ALA N N 15 124.44 0.003 . 1 . . . . 5 ALA N . 6941 1 48 . 1 1 6 6 ALA H H 1 8.44 0.012 . 1 . . . . 6 ALA H . 6941 1 49 . 1 1 6 6 ALA HA H 1 4.23 0.012 . 1 . . . . 6 ALA HA . 6941 1 50 . 1 1 6 6 ALA HB1 H 1 1.39 0.012 . 1 . . . . 6 ALA HB . 6941 1 51 . 1 1 6 6 ALA HB2 H 1 1.39 0.012 . 1 . . . . 6 ALA HB . 6941 1 52 . 1 1 6 6 ALA HB3 H 1 1.39 0.012 . 1 . . . . 6 ALA HB . 6941 1 53 . 1 1 6 6 ALA CA C 13 52.54 0.003 . 1 . . . . 6 ALA CA . 6941 1 54 . 1 1 6 6 ALA CB C 13 19.14 0.003 . 1 . . . . 6 ALA CB . 6941 1 55 . 1 1 6 6 ALA N N 15 124.17 0.003 . 1 . . . . 6 ALA N . 6941 1 56 . 1 1 7 7 ALA H H 1 8.40 0.012 . 1 . . . . 7 ALA H . 6941 1 57 . 1 1 7 7 ALA HA H 1 4.23 0.012 . . . . . . 7 ALA HA . 6941 1 58 . 1 1 7 7 ALA HB1 H 1 1.39 0.012 . 1 . . . . 7 ALA HB . 6941 1 59 . 1 1 7 7 ALA HB2 H 1 1.39 0.012 . 1 . . . . 7 ALA HB . 6941 1 60 . 1 1 7 7 ALA HB3 H 1 1.39 0.012 . 1 . . . . 7 ALA HB . 6941 1 61 . 1 1 7 7 ALA CA C 13 52.54 0.003 . 1 . . . . 7 ALA CA . 6941 1 62 . 1 1 7 7 ALA CB C 13 19.14 0.003 . 1 . . . . 7 ALA CB . 6941 1 63 . 1 1 7 7 ALA N N 15 124.04 0.003 . 1 . . . . 7 ALA N . 6941 1 64 . 1 1 8 8 ALA H H 1 8.34 0.012 . 1 . . . . 8 ALA H . 6941 1 65 . 1 1 8 8 ALA HA H 1 4.24 0.012 . 1 . . . . 8 ALA HA . 6941 1 66 . 1 1 8 8 ALA HB1 H 1 1.39 0.012 . 1 . . . . 8 ALA HB . 6941 1 67 . 1 1 8 8 ALA HB2 H 1 1.39 0.012 . 1 . . . . 8 ALA HB . 6941 1 68 . 1 1 8 8 ALA HB3 H 1 1.39 0.012 . 1 . . . . 8 ALA HB . 6941 1 69 . 1 1 8 8 ALA CA C 13 52.54 0.003 . 1 . . . . 8 ALA CA . 6941 1 70 . 1 1 8 8 ALA CB C 13 19.14 0.003 . 1 . . . . 8 ALA CB . 6941 1 71 . 1 1 8 8 ALA N N 15 123.84 0.003 . 1 . . . . 8 ALA N . 6941 1 72 . 1 1 9 9 ALA H H 1 8.36 0.012 . 1 . . . . 9 ALA H . 6941 1 73 . 1 1 9 9 ALA HA H 1 4.24 0.012 . 1 . . . . 9 ALA HA . 6941 1 74 . 1 1 9 9 ALA HB1 H 1 1.39 0.012 . 1 . . . . 9 ALA HB . 6941 1 75 . 1 1 9 9 ALA HB2 H 1 1.39 0.012 . 1 . . . . 9 ALA HB . 6941 1 76 . 1 1 9 9 ALA HB3 H 1 1.39 0.012 . 1 . . . . 9 ALA HB . 6941 1 77 . 1 1 9 9 ALA CA C 13 52.54 0.003 . 1 . . . . 9 ALA CA . 6941 1 78 . 1 1 9 9 ALA CB C 13 19.14 0.003 . 1 . . . . 9 ALA CB . 6941 1 79 . 1 1 9 9 ALA N N 15 124.01 0.003 . 1 . . . . 9 ALA N . 6941 1 80 . 1 1 10 10 ORN H H 1 8.51 0.012 . 1 . . . . 10 ORN H . 6941 1 81 . 1 1 10 10 ORN HA H 1 4.31 0.012 . 1 . . . . 10 ORN HA . 6941 1 82 . 1 1 10 10 ORN HB2 H 1 1.87 0.012 . 1 . . . . 10 ORN HB2 . 6941 1 83 . 1 1 10 10 ORN HB3 H 1 1.79 0.012 . 1 . . . . 10 ORN HB3 . 6941 1 84 . 1 1 10 10 ORN HG2 H 1 1.78 0.012 . 2 . . . . 10 ORN HG2 . 6941 1 85 . 1 1 10 10 ORN HG3 H 1 1.78 0.012 . 2 . . . . 10 ORN HG3 . 6941 1 86 . 1 1 10 10 ORN HD2 H 1 3.02 0.012 . 2 . . . . 10 ORN HD2 . 6941 1 87 . 1 1 10 10 ORN HD3 H 1 3.02 0.012 . 2 . . . . 10 ORN HD3 . 6941 1 88 . 1 1 10 10 ORN HZ H 1 7.69 0.012 . 5 . . . . 10 ORN HZ . 6941 1 89 . 1 1 10 10 ORN CA C 13 55.89 0.003 . 1 . . . . 10 ORN CA . 6941 1 90 . 1 1 10 10 ORN CB C 13 30.68 0.003 . 1 . . . . 10 ORN CB . 6941 1 91 . 1 1 10 10 ORN CG C 13 26.13 0.003 . 1 . . . . 10 ORN CG . 6941 1 92 . 1 1 10 10 ORN CD C 13 41.79 0.003 . 1 . . . . 10 ORN CD . 6941 1 93 . 1 1 10 10 ORN N N 15 121.14 0.003 . 1 . . . . 10 ORN N . 6941 1 94 . 1 1 11 11 ORN H H 1 8.63 0.012 . 1 . . . . 11 ORN-NH2 H . 6941 1 95 . 1 1 11 11 ORN HA H 1 4.30 0.012 . 1 . . . . 11 ORN-NH2 HA . 6941 1 96 . 1 1 11 11 ORN HB2 H 1 1.88 0.012 . 1 . . . . 11 ORN-NH2 HB2 . 6941 1 97 . 1 1 11 11 ORN HB3 H 1 1.79 0.012 . 1 . . . . 11 ORN-NH2 HB3 . 6941 1 98 . 1 1 11 11 ORN HG2 H 1 1.73 0.012 . 2 . . . . 11 ORN-NH2 HG2 . 6941 1 99 . 1 1 11 11 ORN HG3 H 1 1.72 0.012 . 2 . . . . 11 ORN-NH2 HG3 . 6941 1 100 . 1 1 11 11 ORN HD2 H 1 3.02 0.012 . 2 . . . . 11 ORN-NH2 HD2 . 6941 1 101 . 1 1 11 11 ORN HD3 H 1 3.02 0.012 . 2 . . . . 11 ORN-NH2 HD3 . 6941 1 102 . 1 1 11 11 ORN HZ H 1 7.69 0.012 . 5 . . . . 11 ORN-NH2 HZ . 6941 1 103 . 1 1 11 11 ORN H1 H 1 7.28 0.012 . 1 . . . . 11 ORN-NH2 H1 . 6941 1 104 . 1 1 11 11 ORN CA C 13 55.89 0.003 . 1 . . . . 11 ORN-NH2 CA . 6941 1 105 . 1 1 11 11 ORN CB C 13 30.68 0.003 . 1 . . . . 11 ORN-NH2 CB . 6941 1 106 . 1 1 11 11 ORN CG C 13 26.13 0.003 . 1 . . . . 11 ORN-NH2 CG . 6941 1 107 . 1 1 11 11 ORN CD C 13 41.79 0.003 . 1 . . . . 11 ORN-NH2 CD . 6941 1 108 . 1 1 11 11 ORN N N 15 125.0 0.003 . 9 . . . . 11 ORN-NH2 N . 6941 1 109 . 1 1 11 11 ORN NH2 N 15 109.45 0.003 . 1 . . . . 11 ORN-NH2 NH2 . 6941 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 7 6941 1 1 19 6941 1 2 88 6941 1 2 102 6941 1 stop_ save_