################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5910 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $pH5_0salt _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '1H,15N HSQC' 1 $I30V_sample_1 . 5910 1 2 '3D HSQC-TOCSY' 1 $I30V_sample_1 . 5910 1 3 '3D HSQC-NOESY' 1 $I30V_sample_1 . 5910 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 3 3 THR H H 1 8.552 0.01 . 1 . . . . . . . . 5910 1 2 . 1 1 3 3 THR N N 15 113.473 0.05 . 1 . . . . . . . . 5910 1 3 . 1 1 4 4 VAL H H 1 8.877 0.01 . 1 . . . . . . . . 5910 1 4 . 1 1 4 4 VAL N N 15 120.826 0.05 . 1 . . . . . . . . 5910 1 5 . 1 1 5 5 LYS H H 1 8.493 0.01 . 1 . . . . . . . . 5910 1 6 . 1 1 5 5 LYS N N 15 127.728 0.05 . 1 . . . . . . . . 5910 1 7 . 1 1 6 6 PHE H H 1 8.599 0.01 . 1 . . . . . . . . 5910 1 8 . 1 1 6 6 PHE N N 15 119.763 0.05 . 1 . . . . . . . . 5910 1 9 . 1 1 7 7 LYS H H 1 8.768 0.01 . 1 . . . . . . . . 5910 1 10 . 1 1 7 7 LYS N N 15 119.186 0.05 . 1 . . . . . . . . 5910 1 11 . 1 1 8 8 TYR H H 1 9.020 0.01 . 1 . . . . . . . . 5910 1 12 . 1 1 8 8 TYR N N 15 124.902 0.05 . 1 . . . . . . . . 5910 1 13 . 1 1 9 9 LYS H H 1 9.143 0.01 . 1 . . . . . . . . 5910 1 14 . 1 1 9 9 LYS N N 15 127.732 0.05 . 1 . . . . . . . . 5910 1 15 . 1 1 10 10 GLY H H 1 8.453 0.01 . 1 . . . . . . . . 5910 1 16 . 1 1 10 10 GLY N N 15 103.618 0.05 . 1 . . . . . . . . 5910 1 17 . 1 1 11 11 GLU H H 1 7.866 0.01 . 1 . . . . . . . . 5910 1 18 . 1 1 11 11 GLU N N 15 120.461 0.05 . 1 . . . . . . . . 5910 1 19 . 1 1 12 12 GLU H H 1 8.736 0.01 . 1 . . . . . . . . 5910 1 20 . 1 1 12 12 GLU N N 15 123.661 0.05 . 1 . . . . . . . . 5910 1 21 . 1 1 13 13 LYS H H 1 8.816 0.01 . 1 . . . . . . . . 5910 1 22 . 1 1 13 13 LYS N N 15 126.261 0.05 . 1 . . . . . . . . 5910 1 23 . 1 1 14 14 GLN H H 1 8.035 0.01 . 1 . . . . . . . . 5910 1 24 . 1 1 14 14 GLN N N 15 117.608 0.05 . 1 . . . . . . . . 5910 1 25 . 1 1 15 15 VAL H H 1 8.622 0.01 . 1 . . . . . . . . 5910 1 26 . 1 1 15 15 VAL N N 15 121.683 0.05 . 1 . . . . . . . . 5910 1 27 . 1 1 16 16 ASP H H 1 8.658 0.01 . 1 . . . . . . . . 5910 1 28 . 1 1 16 16 ASP N N 15 127.357 0.05 . 1 . . . . . . . . 5910 1 29 . 1 1 17 17 ILE H H 1 8.357 0.01 . 1 . . . . . . . . 5910 1 30 . 1 1 17 17 ILE N N 15 125.757 0.05 . 1 . . . . . . . . 5910 1 31 . 1 1 18 18 SER H H 1 8.905 0.01 . 1 . . . . . . . . 5910 1 32 . 1 1 18 18 SER N N 15 116.137 0.05 . 1 . . . . . . . . 5910 1 33 . 1 1 19 19 LYS H H 1 8.041 0.01 . 1 . . . . . . . . 5910 1 34 . 1 1 19 19 LYS N N 15 119.350 0.05 . 1 . . . . . . . . 5910 1 35 . 1 1 20 20 ILE H H 1 7.496 0.01 . 1 . . . . . . . . 5910 1 36 . 1 1 20 20 ILE N N 15 121.081 0.05 . 1 . . . . . . . . 5910 1 37 . 1 1 21 21 LYS H H 1 8.827 0.01 . 1 . . . . . . . . 5910 1 38 . 1 1 21 21 LYS N N 15 127.280 0.05 . 1 . . . . . . . . 5910 1 39 . 1 1 22 22 LYS H H 1 7.502 0.01 . 1 . . . . . . . . 5910 1 40 . 1 1 22 22 LYS N N 15 120.099 0.05 . 1 . . . . . . . . 5910 1 41 . 1 1 23 23 VAL H H 1 8.375 0.01 . 1 . . . . . . . . 5910 1 42 . 1 1 23 23 VAL N N 15 119.827 0.05 . 1 . . . . . . . . 5910 1 43 . 1 1 24 24 TRP H H 1 9.325 0.01 . 1 . . . . . . . . 5910 1 44 . 1 1 24 24 TRP N N 15 126.012 0.05 . 1 . . . . . . . . 5910 1 45 . 1 1 24 24 TRP NE1 N 15 129.091 0.05 . 1 . . . . . . . . 5910 1 46 . 1 1 24 24 TRP HE1 H 1 10.057 0.01 . 2 . . . . . . . . 5910 1 47 . 1 1 25 25 ARG H H 1 8.796 0.01 . 1 . . . . . . . . 5910 1 48 . 1 1 25 25 ARG N N 15 120.393 0.05 . 1 . . . . . . . . 5910 1 49 . 1 1 26 26 VAL H H 1 8.523 0.01 . 1 . . . . . . . . 5910 1 50 . 1 1 26 26 VAL N N 15 125.016 0.05 . 1 . . . . . . . . 5910 1 51 . 1 1 27 27 GLY H H 1 9.145 0.01 . 1 . . . . . . . . 5910 1 52 . 1 1 27 27 GLY N N 15 118.443 0.05 . 1 . . . . . . . . 5910 1 53 . 1 1 28 28 LYS H H 1 8.880 0.01 . 1 . . . . . . . . 5910 1 54 . 1 1 28 28 LYS N N 15 126.137 0.05 . 1 . . . . . . . . 5910 1 55 . 1 1 29 29 MET H H 1 8.185 0.01 . 1 . . . . . . . . 5910 1 56 . 1 1 29 29 MET N N 15 118.109 0.05 . 1 . . . . . . . . 5910 1 57 . 1 1 30 30 VAL H H 1 9.316 0.01 . 1 . . . . . . . . 5910 1 58 . 1 1 30 30 VAL N N 15 124.296 0.05 . 1 . . . . . . . . 5910 1 59 . 1 1 31 31 SER H H 1 8.780 0.01 . 1 . . . . . . . . 5910 1 60 . 1 1 31 31 SER N N 15 122.737 0.05 . 1 . . . . . . . . 5910 1 61 . 1 1 32 32 PHE H H 1 7.557 0.01 . 1 . . . . . . . . 5910 1 62 . 1 1 32 32 PHE N N 15 114.872 0.05 . 1 . . . . . . . . 5910 1 63 . 1 1 33 33 THR H H 1 9.003 0.01 . 1 . . . . . . . . 5910 1 64 . 1 1 33 33 THR N N 15 109.228 0.05 . 1 . . . . . . . . 5910 1 65 . 1 1 34 34 TYR H H 1 8.551 0.01 . 1 . . . . . . . . 5910 1 66 . 1 1 34 34 TYR N N 15 115.868 0.05 . 1 . . . . . . . . 5910 1 67 . 1 1 35 35 ASP H H 1 8.798 0.01 . 1 . . . . . . . . 5910 1 68 . 1 1 35 35 ASP N N 15 119.843 0.05 . 1 . . . . . . . . 5910 1 69 . 1 1 36 36 GLU H H 1 8.463 0.01 . 1 . . . . . . . . 5910 1 70 . 1 1 36 36 GLU N N 15 126.498 0.05 . 1 . . . . . . . . 5910 1 71 . 1 1 37 37 GLY H H 1 8.514 0.01 . 1 . . . . . . . . 5910 1 72 . 1 1 37 37 GLY N N 15 109.719 0.05 . 1 . . . . . . . . 5910 1 73 . 1 1 38 38 GLY H H 1 8.839 0.01 . 1 . . . . . . . . 5910 1 74 . 1 1 38 38 GLY N N 15 110.086 0.05 . 1 . . . . . . . . 5910 1 75 . 1 1 39 39 GLY H H 1 8.999 0.01 . 1 . . . . . . . . 5910 1 76 . 1 1 39 39 GLY N N 15 107.377 0.05 . 1 . . . . . . . . 5910 1 77 . 1 1 40 40 LYS H H 1 7.514 0.01 . 1 . . . . . . . . 5910 1 78 . 1 1 40 40 LYS N N 15 121.313 0.05 . 1 . . . . . . . . 5910 1 79 . 1 1 41 41 THR H H 1 8.569 0.01 . 1 . . . . . . . . 5910 1 80 . 1 1 41 41 THR N N 15 119.356 0.05 . 1 . . . . . . . . 5910 1 81 . 1 1 42 42 GLY H H 1 8.567 0.01 . 1 . . . . . . . . 5910 1 82 . 1 1 42 42 GLY N N 15 114.376 0.05 . 1 . . . . . . . . 5910 1 83 . 1 1 43 43 ARG H H 1 7.766 0.01 . 1 . . . . . . . . 5910 1 84 . 1 1 43 43 ARG N N 15 117.217 0.05 . 1 . . . . . . . . 5910 1 85 . 1 1 44 44 GLY H H 1 7.744 0.01 . 1 . . . . . . . . 5910 1 86 . 1 1 44 44 GLY N N 15 107.450 0.05 . 1 . . . . . . . . 5910 1 87 . 1 1 45 45 ALA H H 1 6.755 0.01 . 1 . . . . . . . . 5910 1 88 . 1 1 45 45 ALA N N 15 117.263 0.05 . 1 . . . . . . . . 5910 1 89 . 1 1 46 46 VAL H H 1 9.026 0.01 . 1 . . . . . . . . 5910 1 90 . 1 1 46 46 VAL N N 15 115.685 0.05 . 1 . . . . . . . . 5910 1 91 . 1 1 47 47 SER H H 1 9.100 0.01 . 1 . . . . . . . . 5910 1 92 . 1 1 47 47 SER N N 15 120.925 0.05 . 1 . . . . . . . . 5910 1 93 . 1 1 48 48 GLU H H 1 8.791 0.01 . 1 . . . . . . . . 5910 1 94 . 1 1 48 48 GLU N N 15 124.363 0.05 . 1 . . . . . . . . 5910 1 95 . 1 1 49 49 LYS H H 1 8.040 0.01 . 1 . . . . . . . . 5910 1 96 . 1 1 49 49 LYS N N 15 116.126 0.05 . 1 . . . . . . . . 5910 1 97 . 1 1 50 50 ASP H H 1 7.555 0.01 . 1 . . . . . . . . 5910 1 98 . 1 1 50 50 ASP N N 15 116.765 0.05 . 1 . . . . . . . . 5910 1 99 . 1 1 51 51 ALA H H 1 7.469 0.01 . 1 . . . . . . . . 5910 1 100 . 1 1 51 51 ALA N N 15 124.526 0.05 . 1 . . . . . . . . 5910 1 101 . 1 1 53 53 LYS H H 1 9.107 0.01 . 1 . . . . . . . . 5910 1 102 . 1 1 53 53 LYS N N 15 124.892 0.05 . 1 . . . . . . . . 5910 1 103 . 1 1 54 54 GLU H H 1 9.891 0.01 . 1 . . . . . . . . 5910 1 104 . 1 1 54 54 GLU N N 15 117.027 0.05 . 1 . . . . . . . . 5910 1 105 . 1 1 55 55 LEU H H 1 7.334 0.01 . 1 . . . . . . . . 5910 1 106 . 1 1 55 55 LEU N N 15 117.417 0.05 . 1 . . . . . . . . 5910 1 107 . 1 1 56 56 LEU H H 1 7.334 0.01 . 1 . . . . . . . . 5910 1 108 . 1 1 56 56 LEU N N 15 117.417 0.05 . 1 . . . . . . . . 5910 1 109 . 1 1 57 57 GLN H H 1 8.298 0.01 . 1 . . . . . . . . 5910 1 110 . 1 1 57 57 GLN N N 15 117.983 0.05 . 1 . . . . . . . . 5910 1 111 . 1 1 58 58 MET H H 1 7.334 0.01 . 1 . . . . . . . . 5910 1 112 . 1 1 58 58 MET N N 15 117.417 0.05 . 1 . . . . . . . . 5910 1 113 . 1 1 59 59 LEU H H 1 7.475 0.01 . 1 . . . . . . . . 5910 1 114 . 1 1 59 59 LEU N N 15 118.616 0.05 . 1 . . . . . . . . 5910 1 115 . 1 1 60 60 GLU H H 1 7.796 0.01 . 1 . . . . . . . . 5910 1 116 . 1 1 60 60 GLU N N 15 118.322 0.05 . 1 . . . . . . . . 5910 1 117 . 1 1 61 61 LYS H H 1 7.931 0.01 . 1 . . . . . . . . 5910 1 118 . 1 1 61 61 LYS N N 15 119.376 0.05 . 1 . . . . . . . . 5910 1 119 . 1 1 62 62 GLN H H 1 8.010 0.01 . 1 . . . . . . . . 5910 1 120 . 1 1 62 62 GLN N N 15 119.372 0.05 . 1 . . . . . . . . 5910 1 121 . 1 1 63 63 LYS H H 1 8.112 0.01 . 1 . . . . . . . . 5910 1 122 . 1 1 63 63 LYS N N 15 122.676 0.05 . 1 . . . . . . . . 5910 1 123 . 1 1 64 64 LYS H H 1 7.965 0.01 . 1 . . . . . . . . 5910 1 124 . 1 1 64 64 LYS N N 15 127.977 0.05 . 1 . . . . . . . . 5910 1 stop_ save_