################################### # 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 17875 _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_all _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 4 '2D 1H-15N HSQC' . . . 17875 1 5 '2D 1H-13C HSQC' . . . 17875 1 6 '2D 1H-1H TOCSY' . . . 17875 1 7 '2D 1H-1H COSY' . . . 17875 1 8 '2D 1H-1H COSY' . . . 17875 1 9 '2D 1H-13C HMBC' . . . 17875 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 PRO HA H 1 4.54 .005 . 1 . . . . 2 PRO HA . 17875 1 2 . 1 1 2 2 PRO HB2 H 1 2.31 .005 . 2 . . . . 2 PRO HB2 . 17875 1 3 . 1 1 2 2 PRO HB3 H 1 1.95 .005 . 2 . . . . 2 PRO HB3 . 17875 1 4 . 1 1 2 2 PRO HG2 H 1 1.99 .005 . 2 . . . . 2 PRO HG2 . 17875 1 5 . 1 1 2 2 PRO HG3 H 1 1.99 .005 . 2 . . . . 2 PRO HG3 . 17875 1 6 . 1 1 2 2 PRO HD2 H 1 3.63 .005 . 2 . . . . 2 PRO HD2 . 17875 1 7 . 1 1 2 2 PRO HD3 H 1 3.63 .005 . 2 . . . . 2 PRO HD3 . 17875 1 8 . 1 1 2 2 PRO C C 13 177.71 .005 . 1 . . . . 2 PRO C . 17875 1 9 . 1 1 2 2 PRO CA C 13 62.66 .005 . 1 . . . . 2 PRO CA . 17875 1 10 . 1 1 2 2 PRO CB C 13 32.63 .005 . 1 . . . . 2 PRO CB . 17875 1 11 . 1 1 2 2 PRO CG C 13 27.22 .005 . 1 . . . . 2 PRO CG . 17875 1 12 . 1 1 2 2 PRO CD C 13 51.50 .005 . 1 . . . . 2 PRO CD . 17875 1 13 . 1 1 3 3 THR H H 1 8.50 .005 . 1 . . . . 3 THR H . 17875 1 14 . 1 1 3 3 THR HA H 1 4.62 .005 . 1 . . . . 3 THR HA . 17875 1 15 . 1 1 3 3 THR HB H 1 4.32 .005 . 1 . . . . 3 THR HB . 17875 1 16 . 1 1 3 3 THR HG21 H 1 1.30 .005 . 1 . . . . 3 THR MG . 17875 1 17 . 1 1 3 3 THR HG22 H 1 1.30 .005 . 1 . . . . 3 THR MG . 17875 1 18 . 1 1 3 3 THR HG23 H 1 1.30 .005 . 1 . . . . 3 THR MG . 17875 1 19 . 1 1 3 3 THR C C 13 174.71 .005 . 1 . . . . 3 THR C . 17875 1 20 . 1 1 3 3 THR CA C 13 59.90 .005 . 1 . . . . 3 THR CA . 17875 1 21 . 1 1 3 3 THR CB C 13 79.34 .005 . 1 . . . . 3 THR CB . 17875 1 22 . 1 1 3 3 THR CG2 C 13 20.93 .005 . 1 . . . . 3 THR CG2 . 17875 1 23 . 1 1 3 3 THR N N 15 113.52 .005 . 1 . . . . 3 THR N . 17875 1 24 . 1 1 4 4 THR H H 1 8.29 .005 . 1 . . . . 4 THR H . 17875 1 25 . 1 1 4 4 THR HA H 1 4.42 .005 . 1 . . . . 4 THR HA . 17875 1 26 . 1 1 4 4 THR HB H 1 4.19 .005 . 1 . . . . 4 THR HB . 17875 1 27 . 1 1 4 4 THR HG21 H 1 1.18 .005 . 1 . . . . 4 THR MG . 17875 1 28 . 1 1 4 4 THR HG22 H 1 1.18 .005 . 1 . . . . 4 THR MG . 17875 1 29 . 1 1 4 4 THR HG23 H 1 1.18 .005 . 1 . . . . 4 THR MG . 17875 1 30 . 1 1 4 4 THR C C 13 174.23 .005 . 1 . . . . 4 THR C . 17875 1 31 . 1 1 4 4 THR CA C 13 61.33 .005 . 1 . . . . 4 THR CA . 17875 1 32 . 1 1 4 4 THR CB C 13 70.33 .005 . 1 . . . . 4 THR CB . 17875 1 33 . 1 1 4 4 THR CG2 C 13 21.68 .005 . 1 . . . . 4 THR CG2 . 17875 1 34 . 1 1 4 4 THR N N 15 114.29 .005 . 1 . . . . 4 THR N . 17875 1 35 . 1 1 5 5 THR H H 1 8.18 .005 . 1 . . . . 5 THR H . 17875 1 36 . 1 1 5 5 THR HA H 1 4.56 .005 . 1 . . . . 5 THR HA . 17875 1 37 . 1 1 5 5 THR HB H 1 4.10 .005 . 1 . . . . 5 THR HB . 17875 1 38 . 1 1 5 5 THR HG21 H 1 1.25 .005 . 1 . . . . 5 THR MG . 17875 1 39 . 1 1 5 5 THR HG22 H 1 1.25 .005 . 1 . . . . 5 THR MG . 17875 1 40 . 1 1 5 5 THR HG23 H 1 1.25 .005 . 1 . . . . 5 THR MG . 17875 1 41 . 1 1 5 5 THR C C 13 172.65 .005 . 1 . . . . 5 THR C . 17875 1 42 . 1 1 5 5 THR CA C 13 60.03 .005 . 1 . . . . 5 THR CA . 17875 1 43 . 1 1 5 5 THR CB C 13 70.06 .005 . 1 . . . . 5 THR CB . 17875 1 44 . 1 1 5 5 THR CG2 C 13 21.38 .005 . 1 . . . . 5 THR CG2 . 17875 1 45 . 1 1 5 5 THR N N 15 118.81 .005 . 1 . . . . 5 THR N . 17875 1 46 . 1 1 6 6 PRO HA H 1 4.40 .005 . 1 . . . . 6 PRO HA . 17875 1 47 . 1 1 6 6 PRO HB2 H 1 2.30 .005 . 2 . . . . 6 PRO HB2 . 17875 1 48 . 1 1 6 6 PRO HB3 H 1 1.87 .005 . 2 . . . . 6 PRO HB3 . 17875 1 49 . 1 1 6 6 PRO HG2 H 1 2.00 .005 . 2 . . . . 6 PRO HG2 . 17875 1 50 . 1 1 6 6 PRO HG3 H 1 2.00 .005 . 2 . . . . 6 PRO HG3 . 17875 1 51 . 1 1 6 6 PRO HD2 H 1 3.86 .005 . 2 . . . . 6 PRO HD2 . 17875 1 52 . 1 1 6 6 PRO HD3 H 1 3.71 .005 . 2 . . . . 6 PRO HD3 . 17875 1 53 . 1 1 6 6 PRO C C 13 176.82 .005 . 1 . . . . 6 PRO C . 17875 1 54 . 1 1 6 6 PRO CA C 13 63.19 .005 . 1 . . . . 6 PRO CA . 17875 1 55 . 1 1 6 6 PRO CB C 13 32.15 .005 . 1 . . . . 6 PRO CB . 17875 1 56 . 1 1 6 6 PRO CG C 13 27.32 .005 . 1 . . . . 6 PRO CG . 17875 1 57 . 1 1 6 6 PRO CD C 13 51.33 .005 . 1 . . . . 6 PRO CD . 17875 1 58 . 1 1 7 7 LEU H H 1 8.32 .005 . 1 . . . . 7 LEU H . 17875 1 59 . 1 1 7 7 LEU HA H 1 4.27 .005 . 1 . . . . 7 LEU HA . 17875 1 60 . 1 1 7 7 LEU HB2 H 1 1.63 .005 . 2 . . . . 7 LEU HB2 . 17875 1 61 . 1 1 7 7 LEU HB3 H 1 1.55 .005 . 2 . . . . 7 LEU HB3 . 17875 1 62 . 1 1 7 7 LEU HG H 1 1.65 .005 . 1 . . . . 7 LEU HG . 17875 1 63 . 1 1 7 7 LEU HD11 H 1 0.92 .005 . 2 . . . . 7 LEU MD1 . 17875 1 64 . 1 1 7 7 LEU HD12 H 1 0.92 .005 . 2 . . . . 7 LEU MD1 . 17875 1 65 . 1 1 7 7 LEU HD13 H 1 0.92 .005 . 2 . . . . 7 LEU MD1 . 17875 1 66 . 1 1 7 7 LEU HD21 H 1 0.87 .005 . 2 . . . . 7 LEU MD2 . 17875 1 67 . 1 1 7 7 LEU HD22 H 1 0.87 .005 . 2 . . . . 7 LEU MD2 . 17875 1 68 . 1 1 7 7 LEU HD23 H 1 0.87 .005 . 2 . . . . 7 LEU MD2 . 17875 1 69 . 1 1 7 7 LEU C C 13 177.45 .005 . 1 . . . . 7 LEU C . 17875 1 70 . 1 1 7 7 LEU CA C 13 55.41 .005 . 1 . . . . 7 LEU CA . 17875 1 71 . 1 1 7 7 LEU CB C 13 42.27 .005 . 1 . . . . 7 LEU CB . 17875 1 72 . 1 1 7 7 LEU CG C 13 27.06 .005 . 1 . . . . 7 LEU CG . 17875 1 73 . 1 1 7 7 LEU CD1 C 13 24.84 .005 . 2 . . . . 7 LEU CD1 . 17875 1 74 . 1 1 7 7 LEU CD2 C 13 23.44 .005 . 2 . . . . 7 LEU CD2 . 17875 1 75 . 1 1 7 7 LEU N N 15 122.91 .005 . 1 . . . . 7 LEU N . 17875 1 76 . 1 1 8 8 LYS H H 1 8.25 .005 . 1 . . . . 8 LYS H . 17875 1 77 . 1 1 8 8 LYS HA H 1 4.27 .005 . 1 . . . . 8 LYS HA . 17875 1 78 . 1 1 8 8 LYS HB2 H 1 1.81 .005 . 2 . . . . 8 LYS HB2 . 17875 1 79 . 1 1 8 8 LYS HB3 H 1 1.74 .005 . 2 . . . . 8 LYS HB3 . 17875 1 80 . 1 1 8 8 LYS HG2 H 1 1.43 .005 . 2 . . . . 8 LYS HG2 . 17875 1 81 . 1 1 8 8 LYS HG3 H 1 1.38 .005 . 2 . . . . 8 LYS HG3 . 17875 1 82 . 1 1 8 8 LYS HD2 H 1 1.66 .005 . 2 . . . . 8 LYS HD2 . 17875 1 83 . 1 1 8 8 LYS HD3 H 1 1.66 .005 . 2 . . . . 8 LYS HD3 . 17875 1 84 . 1 1 8 8 LYS HE2 H 1 2.97 .005 . 2 . . . . 8 LYS HE2 . 17875 1 85 . 1 1 8 8 LYS HE3 H 1 2.97 .005 . 2 . . . . 8 LYS HE3 . 17875 1 86 . 1 1 8 8 LYS C C 13 179.09 .005 . 1 . . . . 8 LYS C . 17875 1 87 . 1 1 8 8 LYS CA C 13 55.96 .005 . 1 . . . . 8 LYS CA . 17875 1 88 . 1 1 8 8 LYS CB C 13 33.16 .005 . 1 . . . . 8 LYS CB . 17875 1 89 . 1 1 8 8 LYS CG C 13 24.73 .005 . 1 . . . . 8 LYS CG . 17875 1 90 . 1 1 8 8 LYS CD C 13 29.10 .005 . 1 . . . . 8 LYS CD . 17875 1 91 . 1 1 8 8 LYS CE C 13 42.17 .005 . 1 . . . . 8 LYS CE . 17875 1 92 . 1 1 8 8 LYS N N 15 122.84 .005 . 1 . . . . 8 LYS N . 17875 1 93 . 2 2 1 1 A2G H1 H 1 4.91 .005 . 1 . . . . 10 A2G H1 . 17875 1 94 . 2 2 1 1 A2G H2 H 1 4.07 .005 . 1 . . . . 10 A2G H2 . 17875 1 95 . 2 2 1 1 A2G H3 H 1 3.89 .005 . 1 . . . . 10 A2G H3 . 17875 1 96 . 2 2 1 1 A2G H4 H 1 3.97 .005 . 1 . . . . 10 A2G H4 . 17875 1 97 . 2 2 1 1 A2G H5 H 1 4.02 .005 . 1 . . . . 10 A2G H5 . 17875 1 98 . 2 2 1 1 A2G H6 H 1 3.75 .005 . 2 . . . . 10 A2G H6 . 17875 1 99 . 2 2 1 1 A2G H8 H 1 2.01 .005 . 2 . . . . 10 A2G H8 . 17875 1 100 . 2 2 1 1 A2G H8A H 1 2.01 .005 . 2 . . . . 10 A2G H8A . 17875 1 101 . 2 2 1 1 A2G H8B H 1 2.01 .005 . 2 . . . . 10 A2G H8B . 17875 1 102 . 2 2 1 1 A2G H14 H 1 3.75 .005 . 2 . . . . 10 A2G H14 . 17875 1 103 . 2 2 1 1 A2G HN2 H 1 7.62 .005 . 1 . . . . 10 A2G HN2 . 17875 1 104 . 2 2 1 1 A2G C1 C 13 101.65 .005 . 1 . . . . 10 A2G C1 . 17875 1 105 . 2 2 1 1 A2G C2 C 13 52.59 .005 . 1 . . . . 10 A2G C2 . 17875 1 106 . 2 2 1 1 A2G C3 C 13 70.87 .005 . 1 . . . . 10 A2G C3 . 17875 1 107 . 2 2 1 1 A2G C4 C 13 71.36 .005 . 1 . . . . 10 A2G C4 . 17875 1 108 . 2 2 1 1 A2G C5 C 13 74.06 .005 . 1 . . . . 10 A2G C5 . 17875 1 109 . 2 2 1 1 A2G C6 C 13 64.12 .005 . 1 . . . . 10 A2G C6 . 17875 1 110 . 2 2 1 1 A2G C7 C 13 176.82 .005 . 1 . . . . 10 A2G C7 . 17875 1 111 . 2 2 1 1 A2G C8 C 13 24.97 .005 . 1 . . . . 10 A2G C8 . 17875 1 112 . 2 2 1 1 A2G N2 N 15 122.65 .005 . 1 . . . . 10 A2G N2 . 17875 1 stop_ save_