################################### # 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_D38A_AcpP_0.0eqFabB_CS _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode D38A_AcpP_0.0eqFabB_CS _Assigned_chem_shift_list.Entry_ID 27874 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 1H-15N HSQC' . . . 27874 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 2 $SPARKY . . 27874 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.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 25 25 ILE H H 1 8.364 . . . . . . . . 3 I H . 27874 1 2 . 1 1 25 25 ILE N N 15 122.360 . . . . . . . . 3 I N . 27874 1 3 . 1 1 26 26 GLU H H 1 8.253 . . . . . . . . 4 E H . 27874 1 4 . 1 1 26 26 GLU N N 15 115.037 . . . . . . . . 4 E N . 27874 1 5 . 1 1 27 27 GLU H H 1 7.728 . . . . . . . . 5 E H . 27874 1 6 . 1 1 27 27 GLU N N 15 117.808 . . . . . . . . 5 E N . 27874 1 7 . 1 1 28 28 ARG H H 1 8.178 . . . . . . . . 6 R H . 27874 1 8 . 1 1 28 28 ARG N N 15 120.335 . . . . . . . . 6 R N . 27874 1 9 . 1 1 29 29 VAL H H 1 8.841 . . . . . . . . 7 V H . 27874 1 10 . 1 1 29 29 VAL N N 15 119.608 . . . . . . . . 7 V N . 27874 1 11 . 1 1 30 30 LYS H H 1 8.063 . . . . . . . . 8 K H . 27874 1 12 . 1 1 30 30 LYS N N 15 117.493 . . . . . . . . 8 K N . 27874 1 13 . 1 1 31 31 LYS H H 1 8.065 . . . . . . . . 9 K H . 27874 1 14 . 1 1 31 31 LYS N N 15 121.457 . . . . . . . . 9 K N . 27874 1 15 . 1 1 32 32 ILE H H 1 7.578 . . . . . . . . 10 I H . 27874 1 16 . 1 1 32 32 ILE N N 15 120.012 . . . . . . . . 10 I N . 27874 1 17 . 1 1 33 33 ILE H H 1 8.254 . . . . . . . . 11 I H . 27874 1 18 . 1 1 33 33 ILE N N 15 119.371 . . . . . . . . 11 I N . 27874 1 19 . 1 1 34 34 GLY H H 1 8.239 . . . . . . . . 12 G H . 27874 1 20 . 1 1 34 34 GLY N N 15 105.515 . . . . . . . . 12 G N . 27874 1 21 . 1 1 35 35 GLU H H 1 8.055 . . . . . . . . 13 E H . 27874 1 22 . 1 1 35 35 GLU N N 15 120.737 . . . . . . . . 13 E N . 27874 1 23 . 1 1 36 36 GLN H H 1 8.487 . . . . . . . . 14 Q H . 27874 1 24 . 1 1 36 36 GLN N N 15 117.345 . . . . . . . . 14 Q N . 27874 1 25 . 1 1 37 37 LEU H H 1 8.082 . . . . . . . . 15 L H . 27874 1 26 . 1 1 37 37 LEU N N 15 114.114 . . . . . . . . 15 L N . 27874 1 27 . 1 1 38 38 GLY H H 1 7.618 . . . . . . . . 16 G H . 27874 1 28 . 1 1 38 38 GLY N N 15 110.432 . . . . . . . . 16 G N . 27874 1 29 . 1 1 39 39 VAL H H 1 7.721 . . . . . . . . 17 V H . 27874 1 30 . 1 1 39 39 VAL N N 15 114.683 . . . . . . . . 17 V N . 27874 1 31 . 1 1 40 40 LYS H H 1 8.412 . . . . . . . . 18 K H . 27874 1 32 . 1 1 40 40 LYS N N 15 123.316 . . . . . . . . 18 K N . 27874 1 33 . 1 1 41 41 GLN H H 1 8.649 . . . . . . . . 19 Q H . 27874 1 34 . 1 1 41 41 GLN N N 15 123.299 . . . . . . . . 19 Q N . 27874 1 35 . 1 1 42 42 GLU H H 1 9.284 . . . . . . . . 20 E H . 27874 1 36 . 1 1 42 42 GLU N N 15 117.133 . . . . . . . . 20 E N . 27874 1 37 . 1 1 43 43 GLU H H 1 7.743 . . . . . . . . 21 E H . 27874 1 38 . 1 1 43 43 GLU N N 15 117.419 . . . . . . . . 21 E N . 27874 1 39 . 1 1 44 44 VAL H H 1 7.414 . . . . . . . . 22 V H . 27874 1 40 . 1 1 44 44 VAL N N 15 122.849 . . . . . . . . 22 V N . 27874 1 41 . 1 1 45 45 THR H H 1 7.170 . . . . . . . . 23 T H . 27874 1 42 . 1 1 45 45 THR N N 15 115.911 . . . . . . . . 23 T N . 27874 1 43 . 1 1 46 46 ASN H H 1 8.460 . . . . . . . . 24 N H . 27874 1 44 . 1 1 46 46 ASN N N 15 119.238 . . . . . . . . 24 N N . 27874 1 45 . 1 1 47 47 ASN H H 1 7.968 . . . . . . . . 25 N H . 27874 1 46 . 1 1 47 47 ASN N N 15 112.390 . . . . . . . . 25 N N . 27874 1 47 . 1 1 48 48 ALA H H 1 7.190 . . . . . . . . 26 A H . 27874 1 48 . 1 1 48 48 ALA N N 15 123.489 . . . . . . . . 26 A N . 27874 1 49 . 1 1 49 49 SER H H 1 9.811 . . . . . . . . 27 S H . 27874 1 50 . 1 1 49 49 SER N N 15 117.470 . . . . . . . . 27 S N . 27874 1 51 . 1 1 50 50 PHE H H 1 7.405 . . . . . . . . 28 F H . 27874 1 52 . 1 1 50 50 PHE N N 15 125.611 . . . . . . . . 28 F N . 27874 1 53 . 1 1 51 51 VAL H H 1 8.618 . . . . . . . . 29 V H . 27874 1 54 . 1 1 51 51 VAL N N 15 117.203 . . . . . . . . 29 V N . 27874 1 55 . 1 1 52 52 GLU H H 1 8.144 . . . . . . . . 30 E H . 27874 1 56 . 1 1 52 52 GLU N N 15 117.256 . . . . . . . . 30 E N . 27874 1 57 . 1 1 53 53 ASP H H 1 7.649 . . . . . . . . 31 D H . 27874 1 58 . 1 1 53 53 ASP N N 15 114.526 . . . . . . . . 31 D N . 27874 1 59 . 1 1 54 54 ILE H H 1 7.246 . . . . . . . . 32 I H . 27874 1 60 . 1 1 54 54 ILE N N 15 115.790 . . . . . . . . 32 I N . 27874 1 61 . 1 1 55 55 GLY H H 1 7.077 . . . . . . . . 33 G H . 27874 1 62 . 1 1 55 55 GLY N N 15 106.917 . . . . . . . . 33 G N . 27874 1 63 . 1 1 56 56 ALA H H 1 8.384 . . . . . . . . 34 A H . 27874 1 64 . 1 1 56 56 ALA N N 15 123.254 . . . . . . . . 34 A N . 27874 1 65 . 1 1 57 57 ASP H H 1 7.752 . . . . . . . . 35 D H . 27874 1 66 . 1 1 57 57 ASP N N 15 123.583 . . . . . . . . 35 D N . 27874 1 67 . 1 1 58 58 SER H H 1 8.593 . . . . . . . . 36 S H . 27874 1 68 . 1 1 58 58 SER N N 15 114.358 . . . . . . . . 36 S N . 27874 1 69 . 1 1 59 59 LEU H H 1 8.142 . . . . . . . . 37 L H . 27874 1 70 . 1 1 59 59 LEU N N 15 122.528 . . . . . . . . 37 L N . 27874 1 71 . 1 1 60 60 ALA H H 1 7.404 . . . . . . . . 38 A H . 27874 1 72 . 1 1 60 60 ALA N N 15 121.282 . . . . . . . . 38 A N . 27874 1 73 . 1 1 61 61 THR H H 1 8.130 . . . . . . . . 39 T H . 27874 1 74 . 1 1 61 61 THR N N 15 111.257 . . . . . . . . 39 T N . 27874 1 75 . 1 1 62 62 VAL H H 1 7.177 . . . . . . . . 40 V H . 27874 1 76 . 1 1 62 62 VAL N N 15 122.241 . . . . . . . . 40 V N . 27874 1 77 . 1 1 63 63 GLU H H 1 7.631 . . . . . . . . 41 E H . 27874 1 78 . 1 1 63 63 GLU N N 15 119.571 . . . . . . . . 41 E N . 27874 1 79 . 1 1 64 64 LEU H H 1 8.158 . . . . . . . . 42 L H . 27874 1 80 . 1 1 64 64 LEU N N 15 122.028 . . . . . . . . 42 L N . 27874 1 81 . 1 1 65 65 VAL H H 1 7.890 . . . . . . . . 43 V H . 27874 1 82 . 1 1 65 65 VAL N N 15 119.899 . . . . . . . . 43 V N . 27874 1 83 . 1 1 66 66 MET H H 1 7.619 . . . . . . . . 44 M H . 27874 1 84 . 1 1 66 66 MET N N 15 117.456 . . . . . . . . 44 M N . 27874 1 85 . 1 1 67 67 ALA H H 1 7.975 . . . . . . . . 45 A H . 27874 1 86 . 1 1 67 67 ALA N N 15 122.145 . . . . . . . . 45 A N . 27874 1 87 . 1 1 68 68 LEU H H 1 8.250 . . . . . . . . 46 L H . 27874 1 88 . 1 1 68 68 LEU N N 15 121.010 . . . . . . . . 46 L N . 27874 1 89 . 1 1 69 69 GLU H H 1 8.533 . . . . . . . . 47 E H . 27874 1 90 . 1 1 69 69 GLU N N 15 120.339 . . . . . . . . 47 E N . 27874 1 91 . 1 1 70 70 GLU H H 1 7.722 . . . . . . . . 48 E H . 27874 1 92 . 1 1 70 70 GLU N N 15 117.383 . . . . . . . . 48 E N . 27874 1 93 . 1 1 71 71 GLU H H 1 7.856 . . . . . . . . 49 E H . 27874 1 94 . 1 1 71 71 GLU N N 15 119.723 . . . . . . . . 49 E N . 27874 1 95 . 1 1 72 72 PHE H H 1 7.661 . . . . . . . . 50 F H . 27874 1 96 . 1 1 72 72 PHE N N 15 112.017 . . . . . . . . 50 F N . 27874 1 97 . 1 1 73 73 ASP H H 1 7.741 . . . . . . . . 51 D H . 27874 1 98 . 1 1 73 73 ASP N N 15 123.070 . . . . . . . . 51 D N . 27874 1 99 . 1 1 74 74 THR H H 1 7.911 . . . . . . . . 52 T H . 27874 1 100 . 1 1 74 74 THR N N 15 112.944 . . . . . . . . 52 T N . 27874 1 101 . 1 1 75 75 GLU H H 1 7.905 . . . . . . . . 53 E H . 27874 1 102 . 1 1 75 75 GLU N N 15 122.786 . . . . . . . . 53 E N . 27874 1 103 . 1 1 76 76 ILE H H 1 10.200 . . . . . . . . 54 I H . 27874 1 104 . 1 1 76 76 ILE N N 15 129.344 . . . . . . . . 54 I N . 27874 1 105 . 1 1 78 78 ASP H H 1 8.779 . . . . . . . . 56 D H . 27874 1 106 . 1 1 78 78 ASP N N 15 125.723 . . . . . . . . 56 D N . 27874 1 107 . 1 1 79 79 GLU H H 1 9.129 . . . . . . . . 57 E H . 27874 1 108 . 1 1 79 79 GLU N N 15 116.762 . . . . . . . . 57 E N . 27874 1 109 . 1 1 80 80 GLU H H 1 7.078 . . . . . . . . 58 E H . 27874 1 110 . 1 1 80 80 GLU N N 15 116.450 . . . . . . . . 58 E N . 27874 1 111 . 1 1 81 81 ALA H H 1 8.102 . . . . . . . . 59 A H . 27874 1 112 . 1 1 81 81 ALA N N 15 123.464 . . . . . . . . 59 A N . 27874 1 113 . 1 1 82 82 GLU H H 1 7.444 . . . . . . . . 60 E H . 27874 1 114 . 1 1 82 82 GLU N N 15 112.845 . . . . . . . . 60 E N . 27874 1 115 . 1 1 83 83 LYS H H 1 6.903 . . . . . . . . 61 K H . 27874 1 116 . 1 1 83 83 LYS N N 15 114.688 . . . . . . . . 61 K N . 27874 1 117 . 1 1 84 84 ILE H H 1 7.506 . . . . . . . . 62 I H . 27874 1 118 . 1 1 84 84 ILE N N 15 123.308 . . . . . . . . 62 I N . 27874 1 119 . 1 1 85 85 THR H H 1 7.839 . . . . . . . . 63 T H . 27874 1 120 . 1 1 85 85 THR N N 15 112.565 . . . . . . . . 63 T N . 27874 1 121 . 1 1 86 86 THR H H 1 7.055 . . . . . . . . 64 T H . 27874 1 122 . 1 1 86 86 THR N N 15 110.823 . . . . . . . . 64 T N . 27874 1 123 . 1 1 87 87 VAL H H 1 7.841 . . . . . . . . 65 V H . 27874 1 124 . 1 1 87 87 VAL N N 15 121.838 . . . . . . . . 65 V N . 27874 1 125 . 1 1 88 88 GLN H H 1 8.541 . . . . . . . . 66 Q H . 27874 1 126 . 1 1 88 88 GLN N N 15 118.338 . . . . . . . . 66 Q N . 27874 1 127 . 1 1 89 89 ALA H H 1 7.632 . . . . . . . . 67 A H . 27874 1 128 . 1 1 89 89 ALA N N 15 119.762 . . . . . . . . 67 A N . 27874 1 129 . 1 1 90 90 ALA H H 1 7.822 . . . . . . . . 68 A H . 27874 1 130 . 1 1 90 90 ALA N N 15 123.171 . . . . . . . . 68 A N . 27874 1 131 . 1 1 91 91 ILE H H 1 7.985 . . . . . . . . 69 I H . 27874 1 132 . 1 1 91 91 ILE N N 15 119.671 . . . . . . . . 69 I N . 27874 1 133 . 1 1 92 92 ASP H H 1 8.962 . . . . . . . . 70 D H . 27874 1 134 . 1 1 92 92 ASP N N 15 119.487 . . . . . . . . 70 D N . 27874 1 135 . 1 1 93 93 TYR H H 1 8.022 . . . . . . . . 71 Y H . 27874 1 136 . 1 1 93 93 TYR N N 15 122.080 . . . . . . . . 71 Y N . 27874 1 137 . 1 1 94 94 ILE H H 1 7.998 . . . . . . . . 72 I H . 27874 1 138 . 1 1 94 94 ILE N N 15 121.465 . . . . . . . . 72 I N . 27874 1 139 . 1 1 95 95 ASN H H 1 8.667 . . . . . . . . 73 N H . 27874 1 140 . 1 1 95 95 ASN N N 15 118.646 . . . . . . . . 73 N N . 27874 1 141 . 1 1 96 96 GLY H H 1 7.656 . . . . . . . . 74 G H . 27874 1 142 . 1 1 96 96 GLY N N 15 105.322 . . . . . . . . 74 G N . 27874 1 143 . 1 1 97 97 HIS H H 1 7.474 . . . . . . . . 75 H H . 27874 1 144 . 1 1 97 97 HIS N N 15 118.587 . . . . . . . . 75 H N . 27874 1 stop_ save_ ################################### # 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_D38A_AcpP_0.5eqFabB_CS _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode D38A_AcpP_0.5eqFabB_CS _Assigned_chem_shift_list.Entry_ID 27874 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _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 2 '2D 1H-15N HSQC' . . . 27874 2 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 2 $SPARKY . . 27874 2 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.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 25 25 ILE H H 1 8.369 . . . . . . . . 3 I H . 27874 2 2 . 1 1 25 25 ILE N N 15 122.356 . . . . . . . . 3 I N . 27874 2 3 . 1 1 26 26 GLU H H 1 8.255 . . . . . . . . 4 E H . 27874 2 4 . 1 1 26 26 GLU N N 15 115.039 . . . . . . . . 4 E N . 27874 2 5 . 1 1 27 27 GLU H H 1 7.727 . . . . . . . . 5 E H . 27874 2 6 . 1 1 27 27 GLU N N 15 117.799 . . . . . . . . 5 E N . 27874 2 7 . 1 1 28 28 ARG H H 1 8.183 . . . . . . . . 6 R H . 27874 2 8 . 1 1 28 28 ARG N N 15 120.339 . . . . . . . . 6 R N . 27874 2 9 . 1 1 29 29 VAL H H 1 8.841 . . . . . . . . 7 V H . 27874 2 10 . 1 1 29 29 VAL N N 15 119.605 . . . . . . . . 7 V N . 27874 2 11 . 1 1 30 30 LYS H H 1 8.063 . . . . . . . . 8 K H . 27874 2 12 . 1 1 30 30 LYS N N 15 117.490 . . . . . . . . 8 K N . 27874 2 13 . 1 1 31 31 LYS H H 1 8.065 . . . . . . . . 9 K H . 27874 2 14 . 1 1 31 31 LYS N N 15 121.458 . . . . . . . . 9 K N . 27874 2 15 . 1 1 32 32 ILE H H 1 7.584 . . . . . . . . 10 I H . 27874 2 16 . 1 1 32 32 ILE N N 15 119.958 . . . . . . . . 10 I N . 27874 2 17 . 1 1 33 33 ILE H H 1 8.238 . . . . . . . . 11 I H . 27874 2 18 . 1 1 33 33 ILE N N 15 119.360 . . . . . . . . 11 I N . 27874 2 19 . 1 1 34 34 GLY H H 1 8.237 . . . . . . . . 12 G H . 27874 2 20 . 1 1 34 34 GLY N N 15 105.488 . . . . . . . . 12 G N . 27874 2 21 . 1 1 35 35 GLU H H 1 8.059 . . . . . . . . 13 E H . 27874 2 22 . 1 1 35 35 GLU N N 15 120.774 . . . . . . . . 13 E N . 27874 2 23 . 1 1 36 36 GLN H H 1 8.481 . . . . . . . . 14 Q H . 27874 2 24 . 1 1 36 36 GLN N N 15 117.260 . . . . . . . . 14 Q N . 27874 2 25 . 1 1 37 37 LEU H H 1 8.066 . . . . . . . . 15 L H . 27874 2 26 . 1 1 37 37 LEU N N 15 114.011 . . . . . . . . 15 L N . 27874 2 27 . 1 1 38 38 GLY H H 1 7.628 . . . . . . . . 16 G H . 27874 2 28 . 1 1 38 38 GLY N N 15 110.424 . . . . . . . . 16 G N . 27874 2 29 . 1 1 39 39 VAL H H 1 7.729 . . . . . . . . 17 V H . 27874 2 30 . 1 1 39 39 VAL N N 15 114.690 . . . . . . . . 17 V N . 27874 2 31 . 1 1 40 40 LYS H H 1 8.420 . . . . . . . . 18 K H . 27874 2 32 . 1 1 40 40 LYS N N 15 123.317 . . . . . . . . 18 K N . 27874 2 33 . 1 1 41 41 GLN H H 1 8.650 . . . . . . . . 19 Q H . 27874 2 34 . 1 1 41 41 GLN N N 15 123.258 . . . . . . . . 19 Q N . 27874 2 35 . 1 1 42 42 GLU H H 1 9.284 . . . . . . . . 20 E H . 27874 2 36 . 1 1 42 42 GLU N N 15 117.153 . . . . . . . . 20 E N . 27874 2 37 . 1 1 43 43 GLU H H 1 7.756 . . . . . . . . 21 E H . 27874 2 38 . 1 1 43 43 GLU N N 15 117.390 . . . . . . . . 21 E N . 27874 2 39 . 1 1 44 44 VAL H H 1 7.418 . . . . . . . . 22 V H . 27874 2 40 . 1 1 44 44 VAL N N 15 122.850 . . . . . . . . 22 V N . 27874 2 41 . 1 1 45 45 THR H H 1 7.171 . . . . . . . . 23 T H . 27874 2 42 . 1 1 45 45 THR N N 15 115.870 . . . . . . . . 23 T N . 27874 2 43 . 1 1 46 46 ASN H H 1 8.469 . . . . . . . . 24 N H . 27874 2 44 . 1 1 46 46 ASN N N 15 119.234 . . . . . . . . 24 N N . 27874 2 45 . 1 1 47 47 ASN H H 1 7.968 . . . . . . . . 25 N H . 27874 2 46 . 1 1 47 47 ASN N N 15 112.357 . . . . . . . . 25 N N . 27874 2 47 . 1 1 48 48 ALA H H 1 7.198 . . . . . . . . 26 A H . 27874 2 48 . 1 1 48 48 ALA N N 15 123.488 . . . . . . . . 26 A N . 27874 2 49 . 1 1 49 49 SER H H 1 9.821 . . . . . . . . 27 S H . 27874 2 50 . 1 1 49 49 SER N N 15 117.516 . . . . . . . . 27 S N . 27874 2 51 . 1 1 50 50 PHE H H 1 7.409 . . . . . . . . 28 F H . 27874 2 52 . 1 1 50 50 PHE N N 15 125.716 . . . . . . . . 28 F N . 27874 2 53 . 1 1 51 51 VAL H H 1 8.621 . . . . . . . . 29 V H . 27874 2 54 . 1 1 51 51 VAL N N 15 117.270 . . . . . . . . 29 V N . 27874 2 55 . 1 1 52 52 GLU H H 1 8.154 . . . . . . . . 30 E H . 27874 2 56 . 1 1 52 52 GLU N N 15 117.260 . . . . . . . . 30 E N . 27874 2 57 . 1 1 53 53 ASP H H 1 7.655 . . . . . . . . 31 D H . 27874 2 58 . 1 1 53 53 ASP N N 15 114.459 . . . . . . . . 31 D N . 27874 2 59 . 1 1 54 54 ILE H H 1 7.231 . . . . . . . . 32 I H . 27874 2 60 . 1 1 54 54 ILE N N 15 115.766 . . . . . . . . 32 I N . 27874 2 61 . 1 1 55 55 GLY H H 1 7.102 . . . . . . . . 33 G H . 27874 2 62 . 1 1 55 55 GLY N N 15 106.914 . . . . . . . . 33 G N . 27874 2 63 . 1 1 56 56 ALA H H 1 8.420 . . . . . . . . 34 A H . 27874 2 64 . 1 1 56 56 ALA N N 15 123.317 . . . . . . . . 34 A N . 27874 2 65 . 1 1 57 57 ASP H H 1 7.774 . . . . . . . . 35 D H . 27874 2 66 . 1 1 57 57 ASP N N 15 123.028 . . . . . . . . 35 D N . 27874 2 67 . 1 1 58 58 SER H H 1 8.644 . . . . . . . . 36 S H . 27874 2 68 . 1 1 58 58 SER N N 15 114.301 . . . . . . . . 36 S N . 27874 2 69 . 1 1 59 59 LEU H H 1 8.143 . . . . . . . . 37 L H . 27874 2 70 . 1 1 59 59 LEU N N 15 122.053 . . . . . . . . 37 L N . 27874 2 71 . 1 1 60 60 ALA H H 1 7.311 . . . . . . . . 38 A H . 27874 2 72 . 1 1 60 60 ALA N N 15 120.818 . . . . . . . . 38 A N . 27874 2 73 . 1 1 61 61 THR H H 1 8.165 . . . . . . . . 39 T H . 27874 2 74 . 1 1 61 61 THR N N 15 111.485 . . . . . . . . 39 T N . 27874 2 75 . 1 1 62 62 VAL H H 1 7.171 . . . . . . . . 40 V H . 27874 2 76 . 1 1 62 62 VAL N N 15 122.412 . . . . . . . . 40 V N . 27874 2 77 . 1 1 63 63 GLU H H 1 7.631 . . . . . . . . 41 E H . 27874 2 78 . 1 1 63 63 GLU N N 15 119.571 . . . . . . . . 41 E N . 27874 2 79 . 1 1 64 64 LEU H H 1 8.153 . . . . . . . . 42 L H . 27874 2 80 . 1 1 64 64 LEU N N 15 121.808 . . . . . . . . 42 L N . 27874 2 81 . 1 1 65 65 VAL H H 1 7.872 . . . . . . . . 43 V H . 27874 2 82 . 1 1 65 65 VAL N N 15 119.813 . . . . . . . . 43 V N . 27874 2 83 . 1 1 66 66 MET H H 1 7.644 . . . . . . . . 44 M H . 27874 2 84 . 1 1 66 66 MET N N 15 117.627 . . . . . . . . 44 M N . 27874 2 85 . 1 1 67 67 ALA H H 1 8.020 . . . . . . . . 45 A H . 27874 2 86 . 1 1 67 67 ALA N N 15 122.091 . . . . . . . . 45 A N . 27874 2 87 . 1 1 68 68 LEU H H 1 8.260 . . . . . . . . 46 L H . 27874 2 88 . 1 1 68 68 LEU N N 15 120.975 . . . . . . . . 46 L N . 27874 2 89 . 1 1 69 69 GLU H H 1 8.501 . . . . . . . . 47 E H . 27874 2 90 . 1 1 69 69 GLU N N 15 120.218 . . . . . . . . 47 E N . 27874 2 91 . 1 1 70 70 GLU H H 1 7.727 . . . . . . . . 48 E H . 27874 2 92 . 1 1 70 70 GLU N N 15 117.337 . . . . . . . . 48 E N . 27874 2 93 . 1 1 71 71 GLU H H 1 7.872 . . . . . . . . 49 E H . 27874 2 94 . 1 1 71 71 GLU N N 15 119.813 . . . . . . . . 49 E N . 27874 2 95 . 1 1 72 72 PHE H H 1 7.646 . . . . . . . . 50 F H . 27874 2 96 . 1 1 72 72 PHE N N 15 112.073 . . . . . . . . 50 F N . 27874 2 97 . 1 1 73 73 ASP H H 1 7.738 . . . . . . . . 51 D H . 27874 2 98 . 1 1 73 73 ASP N N 15 123.026 . . . . . . . . 51 D N . 27874 2 99 . 1 1 74 74 THR H H 1 7.934 . . . . . . . . 52 T H . 27874 2 100 . 1 1 74 74 THR N N 15 112.972 . . . . . . . . 52 T N . 27874 2 101 . 1 1 75 75 GLU H H 1 7.907 . . . . . . . . 53 E H . 27874 2 102 . 1 1 75 75 GLU N N 15 122.799 . . . . . . . . 53 E N . 27874 2 103 . 1 1 76 76 ILE H H 1 10.232 . . . . . . . . 54 I H . 27874 2 104 . 1 1 76 76 ILE N N 15 129.529 . . . . . . . . 54 I N . 27874 2 105 . 1 1 78 78 ASP H H 1 8.781 . . . . . . . . 56 D H . 27874 2 106 . 1 1 78 78 ASP N N 15 125.733 . . . . . . . . 56 D N . 27874 2 107 . 1 1 79 79 GLU H H 1 9.154 . . . . . . . . 57 E H . 27874 2 108 . 1 1 79 79 GLU N N 15 116.809 . . . . . . . . 57 E N . 27874 2 109 . 1 1 80 80 GLU H H 1 7.076 . . . . . . . . 58 E H . 27874 2 110 . 1 1 80 80 GLU N N 15 116.458 . . . . . . . . 58 E N . 27874 2 111 . 1 1 81 81 ALA H H 1 8.119 . . . . . . . . 59 A H . 27874 2 112 . 1 1 81 81 ALA N N 15 123.508 . . . . . . . . 59 A N . 27874 2 113 . 1 1 82 82 GLU H H 1 7.441 . . . . . . . . 60 E H . 27874 2 114 . 1 1 82 82 GLU N N 15 112.979 . . . . . . . . 60 E N . 27874 2 115 . 1 1 83 83 LYS H H 1 6.911 . . . . . . . . 61 K H . 27874 2 116 . 1 1 83 83 LYS N N 15 114.691 . . . . . . . . 61 K N . 27874 2 117 . 1 1 84 84 ILE H H 1 7.505 . . . . . . . . 62 I H . 27874 2 118 . 1 1 84 84 ILE N N 15 123.219 . . . . . . . . 62 I N . 27874 2 119 . 1 1 85 85 THR H H 1 7.815 . . . . . . . . 63 T H . 27874 2 120 . 1 1 85 85 THR N N 15 112.555 . . . . . . . . 63 T N . 27874 2 121 . 1 1 86 86 THR H H 1 7.039 . . . . . . . . 64 T H . 27874 2 122 . 1 1 86 86 THR N N 15 110.872 . . . . . . . . 64 T N . 27874 2 123 . 1 1 87 87 VAL H H 1 7.851 . . . . . . . . 65 V H . 27874 2 124 . 1 1 87 87 VAL N N 15 121.818 . . . . . . . . 65 V N . 27874 2 125 . 1 1 88 88 GLN H H 1 8.522 . . . . . . . . 66 Q H . 27874 2 126 . 1 1 88 88 GLN N N 15 118.318 . . . . . . . . 66 Q N . 27874 2 127 . 1 1 89 89 ALA H H 1 7.632 . . . . . . . . 67 A H . 27874 2 128 . 1 1 89 89 ALA N N 15 119.762 . . . . . . . . 67 A N . 27874 2 129 . 1 1 90 90 ALA H H 1 7.810 . . . . . . . . 68 A H . 27874 2 130 . 1 1 90 90 ALA N N 15 123.021 . . . . . . . . 68 A N . 27874 2 131 . 1 1 91 91 ILE H H 1 7.982 . . . . . . . . 69 I H . 27874 2 132 . 1 1 91 91 ILE N N 15 119.616 . . . . . . . . 69 I N . 27874 2 133 . 1 1 92 92 ASP H H 1 8.971 . . . . . . . . 70 D H . 27874 2 134 . 1 1 92 92 ASP N N 15 119.462 . . . . . . . . 70 D N . 27874 2 135 . 1 1 93 93 TYR H H 1 8.020 . . . . . . . . 71 Y H . 27874 2 136 . 1 1 93 93 TYR N N 15 122.049 . . . . . . . . 71 Y N . 27874 2 137 . 1 1 94 94 ILE H H 1 7.996 . . . . . . . . 72 I H . 27874 2 138 . 1 1 94 94 ILE N N 15 121.426 . . . . . . . . 72 I N . 27874 2 139 . 1 1 95 95 ASN H H 1 8.669 . . . . . . . . 73 N H . 27874 2 140 . 1 1 95 95 ASN N N 15 118.619 . . . . . . . . 73 N N . 27874 2 141 . 1 1 96 96 GLY H H 1 7.648 . . . . . . . . 74 G H . 27874 2 142 . 1 1 96 96 GLY N N 15 105.295 . . . . . . . . 74 G N . 27874 2 143 . 1 1 97 97 HIS H H 1 7.472 . . . . . . . . 75 H H . 27874 2 144 . 1 1 97 97 HIS N N 15 118.591 . . . . . . . . 75 H N . 27874 2 stop_ save_ ################################### # 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_D38A_AcpP_1.0eqFabB_CS _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode D38A_AcpP_1.0eqFabB_CS _Assigned_chem_shift_list.Entry_ID 27874 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name . _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 3 '2D 1H-15N HSQC' . . . 27874 3 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 2 $SPARKY . . 27874 3 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.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 25 25 ILE H H 1 8.370 . . . . . . . . 3 I H . 27874 3 2 . 1 1 25 25 ILE N N 15 122.353 . . . . . . . . 3 I N . 27874 3 3 . 1 1 26 26 GLU H H 1 8.255 . . . . . . . . 4 E H . 27874 3 4 . 1 1 26 26 GLU N N 15 115.076 . . . . . . . . 4 E N . 27874 3 5 . 1 1 27 27 GLU H H 1 7.726 . . . . . . . . 5 E H . 27874 3 6 . 1 1 27 27 GLU N N 15 117.804 . . . . . . . . 5 E N . 27874 3 7 . 1 1 28 28 ARG H H 1 8.185 . . . . . . . . 6 R H . 27874 3 8 . 1 1 28 28 ARG N N 15 120.340 . . . . . . . . 6 R N . 27874 3 9 . 1 1 29 29 VAL H H 1 8.840 . . . . . . . . 7 V H . 27874 3 10 . 1 1 29 29 VAL N N 15 119.607 . . . . . . . . 7 V N . 27874 3 11 . 1 1 30 30 LYS H H 1 8.062 . . . . . . . . 8 K H . 27874 3 12 . 1 1 30 30 LYS N N 15 117.488 . . . . . . . . 8 K N . 27874 3 13 . 1 1 31 31 LYS H H 1 8.065 . . . . . . . . 9 K H . 27874 3 14 . 1 1 31 31 LYS N N 15 121.457 . . . . . . . . 9 K N . 27874 3 15 . 1 1 32 32 ILE H H 1 7.594 . . . . . . . . 10 I H . 27874 3 16 . 1 1 32 32 ILE N N 15 119.877 . . . . . . . . 10 I N . 27874 3 17 . 1 1 33 33 ILE H H 1 8.228 . . . . . . . . 11 I H . 27874 3 18 . 1 1 33 33 ILE N N 15 119.347 . . . . . . . . 11 I N . 27874 3 19 . 1 1 34 34 GLY H H 1 8.234 . . . . . . . . 12 G H . 27874 3 20 . 1 1 34 34 GLY N N 15 105.473 . . . . . . . . 12 G N . 27874 3 21 . 1 1 35 35 GLU H H 1 8.060 . . . . . . . . 13 E H . 27874 3 22 . 1 1 35 35 GLU N N 15 120.807 . . . . . . . . 13 E N . 27874 3 23 . 1 1 36 36 GLN H H 1 8.477 . . . . . . . . 14 Q H . 27874 3 24 . 1 1 36 36 GLN N N 15 117.227 . . . . . . . . 14 Q N . 27874 3 25 . 1 1 37 37 LEU H H 1 8.056 . . . . . . . . 15 L H . 27874 3 26 . 1 1 37 37 LEU N N 15 113.959 . . . . . . . . 15 L N . 27874 3 27 . 1 1 38 38 GLY H H 1 7.633 . . . . . . . . 16 G H . 27874 3 28 . 1 1 38 38 GLY N N 15 110.417 . . . . . . . . 16 G N . 27874 3 29 . 1 1 39 39 VAL H H 1 7.733 . . . . . . . . 17 V H . 27874 3 30 . 1 1 39 39 VAL N N 15 114.692 . . . . . . . . 17 V N . 27874 3 31 . 1 1 40 40 LYS H H 1 8.425 . . . . . . . . 18 K H . 27874 3 32 . 1 1 40 40 LYS N N 15 123.325 . . . . . . . . 18 K N . 27874 3 33 . 1 1 41 41 GLN H H 1 8.651 . . . . . . . . 19 Q H . 27874 3 34 . 1 1 41 41 GLN N N 15 123.235 . . . . . . . . 19 Q N . 27874 3 35 . 1 1 42 42 GLU H H 1 9.284 . . . . . . . . 20 E H . 27874 3 36 . 1 1 42 42 GLU N N 15 117.165 . . . . . . . . 20 E N . 27874 3 37 . 1 1 43 43 GLU H H 1 7.749 . . . . . . . . 21 E H . 27874 3 38 . 1 1 43 43 GLU N N 15 117.309 . . . . . . . . 21 E N . 27874 3 39 . 1 1 44 44 VAL H H 1 7.419 . . . . . . . . 22 V H . 27874 3 40 . 1 1 44 44 VAL N N 15 122.850 . . . . . . . . 22 V N . 27874 3 41 . 1 1 45 45 THR H H 1 7.170 . . . . . . . . 23 T H . 27874 3 42 . 1 1 45 45 THR N N 15 115.849 . . . . . . . . 23 T N . 27874 3 43 . 1 1 46 46 ASN H H 1 8.468 . . . . . . . . 24 N H . 27874 3 44 . 1 1 46 46 ASN N N 15 119.221 . . . . . . . . 24 N N . 27874 3 45 . 1 1 47 47 ASN H H 1 7.967 . . . . . . . . 25 N H . 27874 3 46 . 1 1 47 47 ASN N N 15 112.341 . . . . . . . . 25 N N . 27874 3 47 . 1 1 48 48 ALA H H 1 7.202 . . . . . . . . 26 A H . 27874 3 48 . 1 1 48 48 ALA N N 15 123.488 . . . . . . . . 26 A N . 27874 3 49 . 1 1 49 49 SER H H 1 9.825 . . . . . . . . 27 S H . 27874 3 50 . 1 1 49 49 SER N N 15 117.540 . . . . . . . . 27 S N . 27874 3 51 . 1 1 50 50 PHE H H 1 7.410 . . . . . . . . 28 F H . 27874 3 52 . 1 1 50 50 PHE N N 15 125.759 . . . . . . . . 28 F N . 27874 3 53 . 1 1 51 51 VAL H H 1 8.622 . . . . . . . . 29 V H . 27874 3 54 . 1 1 51 51 VAL N N 15 117.318 . . . . . . . . 29 V N . 27874 3 55 . 1 1 52 52 GLU H H 1 8.158 . . . . . . . . 30 E H . 27874 3 56 . 1 1 52 52 GLU N N 15 117.258 . . . . . . . . 30 E N . 27874 3 57 . 1 1 53 53 ASP H H 1 7.657 . . . . . . . . 31 D H . 27874 3 58 . 1 1 53 53 ASP N N 15 114.408 . . . . . . . . 31 D N . 27874 3 59 . 1 1 54 54 ILE H H 1 7.223 . . . . . . . . 32 I H . 27874 3 60 . 1 1 54 54 ILE N N 15 115.752 . . . . . . . . 32 I N . 27874 3 61 . 1 1 55 55 GLY H H 1 7.115 . . . . . . . . 33 G H . 27874 3 62 . 1 1 55 55 GLY N N 15 106.915 . . . . . . . . 33 G N . 27874 3 63 . 1 1 56 56 ALA H H 1 8.425 . . . . . . . . 34 A H . 27874 3 64 . 1 1 56 56 ALA N N 15 123.325 . . . . . . . . 34 A N . 27874 3 65 . 1 1 57 57 ASP H H 1 7.786 . . . . . . . . 35 D H . 27874 3 66 . 1 1 57 57 ASP N N 15 122.720 . . . . . . . . 35 D N . 27874 3 67 . 1 1 58 58 SER H H 1 8.673 . . . . . . . . 36 S H . 27874 3 68 . 1 1 58 58 SER N N 15 114.257 . . . . . . . . 36 S N . 27874 3 69 . 1 1 59 59 LEU H H 1 8.148 . . . . . . . . 37 L H . 27874 3 70 . 1 1 59 59 LEU N N 15 121.690 . . . . . . . . 37 L N . 27874 3 71 . 1 1 60 60 ALA H H 1 7.259 . . . . . . . . 38 A H . 27874 3 72 . 1 1 60 60 ALA N N 15 120.569 . . . . . . . . 38 A N . 27874 3 73 . 1 1 61 61 THR H H 1 8.183 . . . . . . . . 39 T H . 27874 3 74 . 1 1 61 61 THR N N 15 111.606 . . . . . . . . 39 T N . 27874 3 75 . 1 1 62 62 VAL H H 1 7.166 . . . . . . . . 40 V H . 27874 3 76 . 1 1 62 62 VAL N N 15 122.497 . . . . . . . . 40 V N . 27874 3 77 . 1 1 63 63 GLU H H 1 7.623 . . . . . . . . 41 E H . 27874 3 78 . 1 1 63 63 GLU N N 15 119.623 . . . . . . . . 41 E N . 27874 3 79 . 1 1 64 64 LEU H H 1 8.148 . . . . . . . . 42 L H . 27874 3 80 . 1 1 64 64 LEU N N 15 121.690 . . . . . . . . 42 L N . 27874 3 81 . 1 1 65 65 VAL H H 1 7.863 . . . . . . . . 43 V H . 27874 3 82 . 1 1 65 65 VAL N N 15 119.820 . . . . . . . . 43 V N . 27874 3 83 . 1 1 66 66 MET H H 1 7.655 . . . . . . . . 44 M H . 27874 3 84 . 1 1 66 66 MET N N 15 117.726 . . . . . . . . 44 M N . 27874 3 85 . 1 1 67 67 ALA H H 1 8.039 . . . . . . . . 45 A H . 27874 3 86 . 1 1 67 67 ALA N N 15 122.009 . . . . . . . . 45 A N . 27874 3 87 . 1 1 68 68 LEU H H 1 8.262 . . . . . . . . 46 L H . 27874 3 88 . 1 1 68 68 LEU N N 15 120.960 . . . . . . . . 46 L N . 27874 3 89 . 1 1 69 69 GLU H H 1 8.484 . . . . . . . . 47 E H . 27874 3 90 . 1 1 69 69 GLU N N 15 120.157 . . . . . . . . 47 E N . 27874 3 91 . 1 1 70 70 GLU H H 1 7.728 . . . . . . . . 48 E H . 27874 3 92 . 1 1 70 70 GLU N N 15 117.306 . . . . . . . . 48 E N . 27874 3 93 . 1 1 71 71 GLU H H 1 7.882 . . . . . . . . 49 E H . 27874 3 94 . 1 1 71 71 GLU N N 15 119.758 . . . . . . . . 49 E N . 27874 3 95 . 1 1 72 72 PHE H H 1 7.634 . . . . . . . . 50 F H . 27874 3 96 . 1 1 72 72 PHE N N 15 112.106 . . . . . . . . 50 F N . 27874 3 97 . 1 1 73 73 ASP H H 1 7.734 . . . . . . . . 51 D H . 27874 3 98 . 1 1 73 73 ASP N N 15 122.997 . . . . . . . . 51 D N . 27874 3 99 . 1 1 74 74 THR H H 1 7.945 . . . . . . . . 52 T H . 27874 3 100 . 1 1 74 74 THR N N 15 112.986 . . . . . . . . 52 T N . 27874 3 101 . 1 1 75 75 GLU H H 1 7.907 . . . . . . . . 53 E H . 27874 3 102 . 1 1 75 75 GLU N N 15 122.808 . . . . . . . . 53 E N . 27874 3 103 . 1 1 76 76 ILE H H 1 10.249 . . . . . . . . 54 I H . 27874 3 104 . 1 1 76 76 ILE N N 15 129.628 . . . . . . . . 54 I N . 27874 3 105 . 1 1 78 78 ASP H H 1 8.782 . . . . . . . . 56 D H . 27874 3 106 . 1 1 78 78 ASP N N 15 125.739 . . . . . . . . 56 D N . 27874 3 107 . 1 1 79 79 GLU H H 1 9.166 . . . . . . . . 57 E H . 27874 3 108 . 1 1 79 79 GLU N N 15 116.824 . . . . . . . . 57 E N . 27874 3 109 . 1 1 80 80 GLU H H 1 7.073 . . . . . . . . 58 E H . 27874 3 110 . 1 1 80 80 GLU N N 15 116.453 . . . . . . . . 58 E N . 27874 3 111 . 1 1 81 81 ALA H H 1 8.129 . . . . . . . . 59 A H . 27874 3 112 . 1 1 81 81 ALA N N 15 123.561 . . . . . . . . 59 A N . 27874 3 113 . 1 1 82 82 GLU H H 1 7.438 . . . . . . . . 60 E H . 27874 3 114 . 1 1 82 82 GLU N N 15 113.065 . . . . . . . . 60 E N . 27874 3 115 . 1 1 83 83 LYS H H 1 6.913 . . . . . . . . 61 K H . 27874 3 116 . 1 1 83 83 LYS N N 15 114.694 . . . . . . . . 61 K N . 27874 3 117 . 1 1 84 84 ILE H H 1 7.502 . . . . . . . . 62 I H . 27874 3 118 . 1 1 84 84 ILE N N 15 123.173 . . . . . . . . 62 I N . 27874 3 119 . 1 1 85 85 THR H H 1 7.801 . . . . . . . . 63 T H . 27874 3 120 . 1 1 85 85 THR N N 15 112.550 . . . . . . . . 63 T N . 27874 3 121 . 1 1 86 86 THR H H 1 7.029 . . . . . . . . 64 T H . 27874 3 122 . 1 1 86 86 THR N N 15 110.914 . . . . . . . . 64 T N . 27874 3 123 . 1 1 87 87 VAL H H 1 7.857 . . . . . . . . 65 V H . 27874 3 124 . 1 1 87 87 VAL N N 15 121.809 . . . . . . . . 65 V N . 27874 3 125 . 1 1 88 88 GLN H H 1 8.512 . . . . . . . . 66 Q H . 27874 3 126 . 1 1 88 88 GLN N N 15 118.310 . . . . . . . . 66 Q N . 27874 3 127 . 1 1 89 89 ALA H H 1 7.637 . . . . . . . . 67 A H . 27874 3 128 . 1 1 89 89 ALA N N 15 119.752 . . . . . . . . 67 A N . 27874 3 129 . 1 1 90 90 ALA H H 1 7.803 . . . . . . . . 68 A H . 27874 3 130 . 1 1 90 90 ALA N N 15 122.956 . . . . . . . . 68 A N . 27874 3 131 . 1 1 91 91 ILE H H 1 7.980 . . . . . . . . 69 I H . 27874 3 132 . 1 1 91 91 ILE N N 15 119.597 . . . . . . . . 69 I N . 27874 3 133 . 1 1 92 92 ASP H H 1 8.975 . . . . . . . . 70 D H . 27874 3 134 . 1 1 92 92 ASP N N 15 119.443 . . . . . . . . 70 D N . 27874 3 135 . 1 1 93 93 TYR H H 1 8.021 . . . . . . . . 71 Y H . 27874 3 136 . 1 1 93 93 TYR N N 15 121.992 . . . . . . . . 71 Y N . 27874 3 137 . 1 1 94 94 ILE H H 1 7.993 . . . . . . . . 72 I H . 27874 3 138 . 1 1 94 94 ILE N N 15 121.402 . . . . . . . . 72 I N . 27874 3 139 . 1 1 95 95 ASN H H 1 8.670 . . . . . . . . 73 N H . 27874 3 140 . 1 1 95 95 ASN N N 15 118.607 . . . . . . . . 73 N N . 27874 3 141 . 1 1 96 96 GLY H H 1 7.643 . . . . . . . . 74 G H . 27874 3 142 . 1 1 96 96 GLY N N 15 105.268 . . . . . . . . 74 G N . 27874 3 143 . 1 1 97 97 HIS H H 1 7.469 . . . . . . . . 75 H H . 27874 3 144 . 1 1 97 97 HIS N N 15 118.584 . . . . . . . . 75 H N . 27874 3 stop_ save_ ################################### # 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_D38A_AcpP_1.5eqFabB_CS _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode D38A_AcpP_1.5eqFabB_CS _Assigned_chem_shift_list.Entry_ID 27874 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name . _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 4 '2D 1H-15N HSQC' . . . 27874 4 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 2 $SPARKY . . 27874 4 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.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 25 25 ILE H H 1 8.370 . . . . . . . . 3 I H . 27874 4 2 . 1 1 25 25 ILE N N 15 122.350 . . . . . . . . 3 I N . 27874 4 3 . 1 1 26 26 GLU H H 1 8.255 . . . . . . . . 4 E H . 27874 4 4 . 1 1 26 26 GLU N N 15 115.074 . . . . . . . . 4 E N . 27874 4 5 . 1 1 27 27 GLU H H 1 7.727 . . . . . . . . 5 E H . 27874 4 6 . 1 1 27 27 GLU N N 15 117.806 . . . . . . . . 5 E N . 27874 4 7 . 1 1 28 28 ARG H H 1 8.185 . . . . . . . . 6 R H . 27874 4 8 . 1 1 28 28 ARG N N 15 120.340 . . . . . . . . 6 R N . 27874 4 9 . 1 1 29 29 VAL H H 1 8.841 . . . . . . . . 7 V H . 27874 4 10 . 1 1 29 29 VAL N N 15 119.610 . . . . . . . . 7 V N . 27874 4 11 . 1 1 30 30 LYS H H 1 8.063 . . . . . . . . 8 K H . 27874 4 12 . 1 1 30 30 LYS N N 15 117.485 . . . . . . . . 8 K N . 27874 4 13 . 1 1 31 31 LYS H H 1 8.065 . . . . . . . . 9 K H . 27874 4 14 . 1 1 31 31 LYS N N 15 121.462 . . . . . . . . 9 K N . 27874 4 15 . 1 1 32 32 ILE H H 1 7.596 . . . . . . . . 10 I H . 27874 4 16 . 1 1 32 32 ILE N N 15 119.862 . . . . . . . . 10 I N . 27874 4 17 . 1 1 33 33 ILE H H 1 8.223 . . . . . . . . 11 I H . 27874 4 18 . 1 1 33 33 ILE N N 15 119.349 . . . . . . . . 11 I N . 27874 4 19 . 1 1 34 34 GLY H H 1 8.233 . . . . . . . . 12 G H . 27874 4 20 . 1 1 34 34 GLY N N 15 105.468 . . . . . . . . 12 G N . 27874 4 21 . 1 1 35 35 GLU H H 1 8.062 . . . . . . . . 13 E H . 27874 4 22 . 1 1 35 35 GLU N N 15 120.819 . . . . . . . . 13 E N . 27874 4 23 . 1 1 36 36 GLN H H 1 8.476 . . . . . . . . 14 Q H . 27874 4 24 . 1 1 36 36 GLN N N 15 117.203 . . . . . . . . 14 Q N . 27874 4 25 . 1 1 37 37 LEU H H 1 8.051 . . . . . . . . 15 L H . 27874 4 26 . 1 1 37 37 LEU N N 15 113.930 . . . . . . . . 15 L N . 27874 4 27 . 1 1 38 38 GLY H H 1 7.635 . . . . . . . . 16 G H . 27874 4 28 . 1 1 38 38 GLY N N 15 110.424 . . . . . . . . 16 G N . 27874 4 29 . 1 1 39 39 VAL H H 1 7.736 . . . . . . . . 17 V H . 27874 4 30 . 1 1 39 39 VAL N N 15 114.678 . . . . . . . . 17 V N . 27874 4 31 . 1 1 40 40 LYS H H 1 8.427 . . . . . . . . 18 K H . 27874 4 32 . 1 1 40 40 LYS N N 15 123.330 . . . . . . . . 18 K N . 27874 4 33 . 1 1 41 41 GLN H H 1 8.652 . . . . . . . . 19 Q H . 27874 4 34 . 1 1 41 41 GLN N N 15 123.228 . . . . . . . . 19 Q N . 27874 4 35 . 1 1 42 42 GLU H H 1 9.284 . . . . . . . . 20 E H . 27874 4 36 . 1 1 42 42 GLU N N 15 117.170 . . . . . . . . 20 E N . 27874 4 37 . 1 1 43 43 GLU H H 1 7.744 . . . . . . . . 21 E H . 27874 4 38 . 1 1 43 43 GLU N N 15 117.235 . . . . . . . . 21 E N . 27874 4 39 . 1 1 44 44 VAL H H 1 7.420 . . . . . . . . 22 V H . 27874 4 40 . 1 1 44 44 VAL N N 15 122.854 . . . . . . . . 22 V N . 27874 4 41 . 1 1 45 45 THR H H 1 7.170 . . . . . . . . 23 T H . 27874 4 42 . 1 1 45 45 THR N N 15 115.835 . . . . . . . . 23 T N . 27874 4 43 . 1 1 46 46 ASN H H 1 8.469 . . . . . . . . 24 N H . 27874 4 44 . 1 1 46 46 ASN N N 15 119.224 . . . . . . . . 24 N N . 27874 4 45 . 1 1 47 47 ASN H H 1 7.967 . . . . . . . . 25 N H . 27874 4 46 . 1 1 47 47 ASN N N 15 112.332 . . . . . . . . 25 N N . 27874 4 47 . 1 1 48 48 ALA H H 1 7.204 . . . . . . . . 26 A H . 27874 4 48 . 1 1 48 48 ALA N N 15 123.488 . . . . . . . . 26 A N . 27874 4 49 . 1 1 49 49 SER H H 1 9.828 . . . . . . . . 27 S H . 27874 4 50 . 1 1 49 49 SER N N 15 117.570 . . . . . . . . 27 S N . 27874 4 51 . 1 1 50 50 PHE H H 1 7.412 . . . . . . . . 28 F H . 27874 4 52 . 1 1 50 50 PHE N N 15 125.804 . . . . . . . . 28 F N . 27874 4 53 . 1 1 51 51 VAL H H 1 8.622 . . . . . . . . 29 V H . 27874 4 54 . 1 1 51 51 VAL N N 15 117.345 . . . . . . . . 29 V N . 27874 4 55 . 1 1 52 52 GLU H H 1 8.161 . . . . . . . . 30 E H . 27874 4 56 . 1 1 52 52 GLU N N 15 117.267 . . . . . . . . 30 E N . 27874 4 57 . 1 1 53 53 ASP H H 1 7.659 . . . . . . . . 31 D H . 27874 4 58 . 1 1 53 53 ASP N N 15 114.392 . . . . . . . . 31 D N . 27874 4 59 . 1 1 54 54 ILE H H 1 7.216 . . . . . . . . 32 I H . 27874 4 60 . 1 1 54 54 ILE N N 15 115.752 . . . . . . . . 32 I N . 27874 4 61 . 1 1 55 55 GLY H H 1 7.123 . . . . . . . . 33 G H . 27874 4 62 . 1 1 55 55 GLY N N 15 106.906 . . . . . . . . 33 G N . 27874 4 63 . 1 1 56 56 ALA H H 1 8.439 . . . . . . . . 34 A H . 27874 4 64 . 1 1 56 56 ALA N N 15 123.330 . . . . . . . . 34 A N . 27874 4 65 . 1 1 57 57 ASP H H 1 7.795 . . . . . . . . 35 D H . 27874 4 66 . 1 1 57 57 ASP N N 15 122.609 . . . . . . . . 35 D N . 27874 4 67 . 1 1 58 58 SER H H 1 8.688 . . . . . . . . 36 S H . 27874 4 68 . 1 1 58 58 SER N N 15 114.228 . . . . . . . . 36 S N . 27874 4 69 . 1 1 59 59 LEU H H 1 8.147 . . . . . . . . 37 L H . 27874 4 70 . 1 1 59 59 LEU N N 15 121.599 . . . . . . . . 37 L N . 27874 4 71 . 1 1 60 60 ALA H H 1 7.230 . . . . . . . . 38 A H . 27874 4 72 . 1 1 60 60 ALA N N 15 120.412 . . . . . . . . 38 A N . 27874 4 73 . 1 1 61 61 THR H H 1 8.195 . . . . . . . . 39 T H . 27874 4 74 . 1 1 61 61 THR N N 15 111.680 . . . . . . . . 39 T N . 27874 4 75 . 1 1 62 62 VAL H H 1 7.164 . . . . . . . . 40 V H . 27874 4 76 . 1 1 62 62 VAL N N 15 122.566 . . . . . . . . 40 V N . 27874 4 77 . 1 1 63 63 GLU H H 1 7.623 . . . . . . . . 41 E H . 27874 4 78 . 1 1 63 63 GLU N N 15 119.470 . . . . . . . . 41 E N . 27874 4 79 . 1 1 64 64 LEU H H 1 8.147 . . . . . . . . 42 L H . 27874 4 80 . 1 1 64 64 LEU N N 15 121.599 . . . . . . . . 42 L N . 27874 4 81 . 1 1 65 65 VAL H H 1 7.853 . . . . . . . . 43 V H . 27874 4 82 . 1 1 65 65 VAL N N 15 119.829 . . . . . . . . 43 V N . 27874 4 83 . 1 1 66 66 MET H H 1 7.663 . . . . . . . . 44 M H . 27874 4 84 . 1 1 66 66 MET N N 15 117.782 . . . . . . . . 44 M N . 27874 4 85 . 1 1 67 67 ALA H H 1 8.053 . . . . . . . . 45 A H . 27874 4 86 . 1 1 67 67 ALA N N 15 122.021 . . . . . . . . 45 A N . 27874 4 87 . 1 1 68 68 LEU H H 1 8.265 . . . . . . . . 46 L H . 27874 4 88 . 1 1 68 68 LEU N N 15 120.954 . . . . . . . . 46 L N . 27874 4 89 . 1 1 69 69 GLU H H 1 8.475 . . . . . . . . 47 E H . 27874 4 90 . 1 1 69 69 GLU N N 15 120.118 . . . . . . . . 47 E N . 27874 4 91 . 1 1 70 70 GLU H H 1 7.726 . . . . . . . . 48 E H . 27874 4 92 . 1 1 70 70 GLU N N 15 117.302 . . . . . . . . 48 E N . 27874 4 93 . 1 1 71 71 GLU H H 1 7.889 . . . . . . . . 49 E H . 27874 4 94 . 1 1 71 71 GLU N N 15 119.754 . . . . . . . . 49 E N . 27874 4 95 . 1 1 72 72 PHE H H 1 7.630 . . . . . . . . 50 F H . 27874 4 96 . 1 1 72 72 PHE N N 15 112.125 . . . . . . . . 50 F N . 27874 4 97 . 1 1 73 73 ASP H H 1 7.734 . . . . . . . . 51 D H . 27874 4 98 . 1 1 73 73 ASP N N 15 122.987 . . . . . . . . 51 D N . 27874 4 99 . 1 1 74 74 THR H H 1 7.953 . . . . . . . . 52 T H . 27874 4 100 . 1 1 74 74 THR N N 15 112.997 . . . . . . . . 52 T N . 27874 4 101 . 1 1 75 75 GLU H H 1 7.907 . . . . . . . . 53 E H . 27874 4 102 . 1 1 75 75 GLU N N 15 122.811 . . . . . . . . 53 E N . 27874 4 103 . 1 1 76 76 ILE H H 1 10.260 . . . . . . . . 54 I H . 27874 4 104 . 1 1 76 76 ILE N N 15 129.706 . . . . . . . . 54 I N . 27874 4 105 . 1 1 78 78 ASP H H 1 8.783 . . . . . . . . 56 D H . 27874 4 106 . 1 1 78 78 ASP N N 15 125.745 . . . . . . . . 56 D N . 27874 4 107 . 1 1 79 79 GLU H H 1 9.175 . . . . . . . . 57 E H . 27874 4 108 . 1 1 79 79 GLU N N 15 116.836 . . . . . . . . 57 E N . 27874 4 109 . 1 1 80 80 GLU H H 1 7.072 . . . . . . . . 58 E H . 27874 4 110 . 1 1 80 80 GLU N N 15 116.459 . . . . . . . . 58 E N . 27874 4 111 . 1 1 81 81 ALA H H 1 8.135 . . . . . . . . 59 A H . 27874 4 112 . 1 1 81 81 ALA N N 15 123.583 . . . . . . . . 59 A N . 27874 4 113 . 1 1 82 82 GLU H H 1 7.436 . . . . . . . . 60 E H . 27874 4 114 . 1 1 82 82 GLU N N 15 113.111 . . . . . . . . 60 E N . 27874 4 115 . 1 1 83 83 LYS H H 1 6.915 . . . . . . . . 61 K H . 27874 4 116 . 1 1 83 83 LYS N N 15 114.692 . . . . . . . . 61 K N . 27874 4 117 . 1 1 84 84 ILE H H 1 7.502 . . . . . . . . 62 I H . 27874 4 118 . 1 1 84 84 ILE N N 15 123.135 . . . . . . . . 62 I N . 27874 4 119 . 1 1 85 85 THR H H 1 7.795 . . . . . . . . 63 T H . 27874 4 120 . 1 1 85 85 THR N N 15 112.530 . . . . . . . . 63 T N . 27874 4 121 . 1 1 86 86 THR H H 1 7.025 . . . . . . . . 64 T H . 27874 4 122 . 1 1 86 86 THR N N 15 110.933 . . . . . . . . 64 T N . 27874 4 123 . 1 1 87 87 VAL H H 1 7.860 . . . . . . . . 65 V H . 27874 4 124 . 1 1 87 87 VAL N N 15 121.798 . . . . . . . . 65 V N . 27874 4 125 . 1 1 88 88 GLN H H 1 8.506 . . . . . . . . 66 Q H . 27874 4 126 . 1 1 88 88 GLN N N 15 118.297 . . . . . . . . 66 Q N . 27874 4 127 . 1 1 89 89 ALA H H 1 7.643 . . . . . . . . 67 A H . 27874 4 128 . 1 1 89 89 ALA N N 15 119.759 . . . . . . . . 67 A N . 27874 4 129 . 1 1 90 90 ALA H H 1 7.800 . . . . . . . . 68 A H . 27874 4 130 . 1 1 90 90 ALA N N 15 122.873 . . . . . . . . 68 A N . 27874 4 131 . 1 1 91 91 ILE H H 1 7.979 . . . . . . . . 69 I H . 27874 4 132 . 1 1 91 91 ILE N N 15 119.581 . . . . . . . . 69 I N . 27874 4 133 . 1 1 92 92 ASP H H 1 8.978 . . . . . . . . 70 D H . 27874 4 134 . 1 1 92 92 ASP N N 15 119.428 . . . . . . . . 70 D N . 27874 4 135 . 1 1 93 93 TYR H H 1 8.019 . . . . . . . . 71 Y H . 27874 4 136 . 1 1 93 93 TYR N N 15 121.970 . . . . . . . . 71 Y N . 27874 4 137 . 1 1 94 94 ILE H H 1 7.994 . . . . . . . . 72 I H . 27874 4 138 . 1 1 94 94 ILE N N 15 121.398 . . . . . . . . 72 I N . 27874 4 139 . 1 1 95 95 ASN H H 1 8.671 . . . . . . . . 73 N H . 27874 4 140 . 1 1 95 95 ASN N N 15 118.597 . . . . . . . . 73 N N . 27874 4 141 . 1 1 96 96 GLY H H 1 7.640 . . . . . . . . 74 G H . 27874 4 142 . 1 1 96 96 GLY N N 15 105.254 . . . . . . . . 74 G N . 27874 4 143 . 1 1 97 97 HIS H H 1 7.469 . . . . . . . . 75 H H . 27874 4 144 . 1 1 97 97 HIS N N 15 118.582 . . . . . . . . 75 H N . 27874 4 stop_ save_ ################################### # 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_D38A_AcpP_2.0eqFabB_CS _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode D38A_AcpP_2.0eqFabB_CS _Assigned_chem_shift_list.Entry_ID 27874 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Name . _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 5 '2D 1H-15N HSQC' . . . 27874 5 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 2 $SPARKY . . 27874 5 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.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 25 25 ILE H H 1 8.370 . . . . . . . . 3 I H . 27874 5 2 . 1 1 25 25 ILE N N 15 122.347 . . . . . . . . 3 I N . 27874 5 3 . 1 1 26 26 GLU H H 1 8.257 . . . . . . . . 4 E H . 27874 5 4 . 1 1 26 26 GLU N N 15 115.100 . . . . . . . . 4 E N . 27874 5 5 . 1 1 27 27 GLU H H 1 7.725 . . . . . . . . 5 E H . 27874 5 6 . 1 1 27 27 GLU N N 15 117.799 . . . . . . . . 5 E N . 27874 5 7 . 1 1 28 28 ARG H H 1 8.186 . . . . . . . . 6 R H . 27874 5 8 . 1 1 28 28 ARG N N 15 120.339 . . . . . . . . 6 R N . 27874 5 9 . 1 1 29 29 VAL H H 1 8.839 . . . . . . . . 7 V H . 27874 5 10 . 1 1 29 29 VAL N N 15 119.606 . . . . . . . . 7 V N . 27874 5 11 . 1 1 30 30 LYS H H 1 8.062 . . . . . . . . 8 K H . 27874 5 12 . 1 1 30 30 LYS N N 15 117.484 . . . . . . . . 8 K N . 27874 5 13 . 1 1 31 31 LYS H H 1 8.064 . . . . . . . . 9 K H . 27874 5 14 . 1 1 31 31 LYS N N 15 121.457 . . . . . . . . 9 K N . 27874 5 15 . 1 1 32 32 ILE H H 1 7.594 . . . . . . . . 10 I H . 27874 5 16 . 1 1 32 32 ILE N N 15 119.870 . . . . . . . . 10 I N . 27874 5 17 . 1 1 33 33 ILE H H 1 8.221 . . . . . . . . 11 I H . 27874 5 18 . 1 1 33 33 ILE N N 15 119.343 . . . . . . . . 11 I N . 27874 5 19 . 1 1 34 34 GLY H H 1 8.232 . . . . . . . . 12 G H . 27874 5 20 . 1 1 34 34 GLY N N 15 105.460 . . . . . . . . 12 G N . 27874 5 21 . 1 1 35 35 GLU H H 1 8.061 . . . . . . . . 13 E H . 27874 5 22 . 1 1 35 35 GLU N N 15 120.822 . . . . . . . . 13 E N . 27874 5 23 . 1 1 36 36 GLN H H 1 8.476 . . . . . . . . 14 Q H . 27874 5 24 . 1 1 36 36 GLN N N 15 117.197 . . . . . . . . 14 Q N . 27874 5 25 . 1 1 37 37 LEU H H 1 8.048 . . . . . . . . 15 L H . 27874 5 26 . 1 1 37 37 LEU N N 15 113.915 . . . . . . . . 15 L N . 27874 5 27 . 1 1 38 38 GLY H H 1 7.636 . . . . . . . . 16 G H . 27874 5 28 . 1 1 38 38 GLY N N 15 110.412 . . . . . . . . 16 G N . 27874 5 29 . 1 1 39 39 VAL H H 1 7.737 . . . . . . . . 17 V H . 27874 5 30 . 1 1 39 39 VAL N N 15 114.676 . . . . . . . . 17 V N . 27874 5 31 . 1 1 40 40 LYS H H 1 8.428 . . . . . . . . 18 K H . 27874 5 32 . 1 1 40 40 LYS N N 15 123.332 . . . . . . . . 18 K N . 27874 5 33 . 1 1 41 41 GLN H H 1 8.652 . . . . . . . . 19 Q H . 27874 5 34 . 1 1 41 41 GLN N N 15 123.224 . . . . . . . . 19 Q N . 27874 5 35 . 1 1 42 42 GLU H H 1 9.284 . . . . . . . . 20 E H . 27874 5 36 . 1 1 42 42 GLU N N 15 117.175 . . . . . . . . 20 E N . 27874 5 37 . 1 1 43 43 GLU H H 1 7.722 . . . . . . . . 21 E H . 27874 5 38 . 1 1 43 43 GLU N N 15 117.281 . . . . . . . . 21 E N . 27874 5 39 . 1 1 44 44 VAL H H 1 7.420 . . . . . . . . 22 V H . 27874 5 40 . 1 1 44 44 VAL N N 15 122.854 . . . . . . . . 22 V N . 27874 5 41 . 1 1 45 45 THR H H 1 7.169 . . . . . . . . 23 T H . 27874 5 42 . 1 1 45 45 THR N N 15 115.824 . . . . . . . . 23 T N . 27874 5 43 . 1 1 46 46 ASN H H 1 8.469 . . . . . . . . 24 N H . 27874 5 44 . 1 1 46 46 ASN N N 15 119.224 . . . . . . . . 24 N N . 27874 5 45 . 1 1 47 47 ASN H H 1 7.967 . . . . . . . . 25 N H . 27874 5 46 . 1 1 47 47 ASN N N 15 112.330 . . . . . . . . 25 N N . 27874 5 47 . 1 1 48 48 ALA H H 1 7.206 . . . . . . . . 26 A H . 27874 5 48 . 1 1 48 48 ALA N N 15 123.492 . . . . . . . . 26 A N . 27874 5 49 . 1 1 49 49 SER H H 1 9.829 . . . . . . . . 27 S H . 27874 5 50 . 1 1 49 49 SER N N 15 117.573 . . . . . . . . 27 S N . 27874 5 51 . 1 1 50 50 PHE H H 1 7.412 . . . . . . . . 28 F H . 27874 5 52 . 1 1 50 50 PHE N N 15 125.827 . . . . . . . . 28 F N . 27874 5 53 . 1 1 51 51 VAL H H 1 8.623 . . . . . . . . 29 V H . 27874 5 54 . 1 1 51 51 VAL N N 15 117.354 . . . . . . . . 29 V N . 27874 5 55 . 1 1 52 52 GLU H H 1 8.163 . . . . . . . . 30 E H . 27874 5 56 . 1 1 52 52 GLU N N 15 117.255 . . . . . . . . 30 E N . 27874 5 57 . 1 1 53 53 ASP H H 1 7.660 . . . . . . . . 31 D H . 27874 5 58 . 1 1 53 53 ASP N N 15 114.374 . . . . . . . . 31 D N . 27874 5 59 . 1 1 54 54 ILE H H 1 7.214 . . . . . . . . 32 I H . 27874 5 60 . 1 1 54 54 ILE N N 15 115.752 . . . . . . . . 32 I N . 27874 5 61 . 1 1 55 55 GLY H H 1 7.127 . . . . . . . . 33 G H . 27874 5 62 . 1 1 55 55 GLY N N 15 106.917 . . . . . . . . 33 G N . 27874 5 63 . 1 1 56 56 ALA H H 1 8.451 . . . . . . . . 34 A H . 27874 5 64 . 1 1 56 56 ALA N N 15 123.299 . . . . . . . . 34 A N . 27874 5 65 . 1 1 57 57 ASP H H 1 7.796 . . . . . . . . 35 D H . 27874 5 66 . 1 1 57 57 ASP N N 15 122.474 . . . . . . . . 35 D N . 27874 5 67 . 1 1 58 58 SER H H 1 8.695 . . . . . . . . 36 S H . 27874 5 68 . 1 1 58 58 SER N N 15 114.224 . . . . . . . . 36 S N . 27874 5 69 . 1 1 59 59 LEU H H 1 8.148 . . . . . . . . 37 L H . 27874 5 70 . 1 1 59 59 LEU N N 15 121.553 . . . . . . . . 37 L N . 27874 5 71 . 1 1 60 60 ALA H H 1 7.214 . . . . . . . . 38 A H . 27874 5 72 . 1 1 60 60 ALA N N 15 120.340 . . . . . . . . 38 A N . 27874 5 73 . 1 1 61 61 THR H H 1 8.202 . . . . . . . . 39 T H . 27874 5 74 . 1 1 61 61 THR N N 15 111.726 . . . . . . . . 39 T N . 27874 5 75 . 1 1 62 62 VAL H H 1 7.162 . . . . . . . . 40 V H . 27874 5 76 . 1 1 62 62 VAL N N 15 122.589 . . . . . . . . 40 V N . 27874 5 77 . 1 1 63 63 GLU H H 1 7.620 . . . . . . . . 41 E H . 27874 5 78 . 1 1 63 63 GLU N N 15 119.511 . . . . . . . . 41 E N . 27874 5 79 . 1 1 64 64 LEU H H 1 8.148 . . . . . . . . 42 L H . 27874 5 80 . 1 1 64 64 LEU N N 15 121.553 . . . . . . . . 42 L N . 27874 5 81 . 1 1 65 65 VAL H H 1 7.850 . . . . . . . . 43 V H . 27874 5 82 . 1 1 65 65 VAL N N 15 119.818 . . . . . . . . 43 V N . 27874 5 83 . 1 1 66 66 MET H H 1 7.666 . . . . . . . . 44 M H . 27874 5 84 . 1 1 66 66 MET N N 15 117.816 . . . . . . . . 44 M N . 27874 5 85 . 1 1 67 67 ALA H H 1 8.060 . . . . . . . . 45 A H . 27874 5 86 . 1 1 67 67 ALA N N 15 122.009 . . . . . . . . 45 A N . 27874 5 87 . 1 1 68 68 LEU H H 1 8.267 . . . . . . . . 46 L H . 27874 5 88 . 1 1 68 68 LEU N N 15 120.949 . . . . . . . . 46 L N . 27874 5 89 . 1 1 69 69 GLU H H 1 8.470 . . . . . . . . 47 E H . 27874 5 90 . 1 1 69 69 GLU N N 15 120.096 . . . . . . . . 47 E N . 27874 5 91 . 1 1 70 70 GLU H H 1 7.740 . . . . . . . . 48 E H . 27874 5 92 . 1 1 70 70 GLU N N 15 117.239 . . . . . . . . 48 E N . 27874 5 93 . 1 1 71 71 GLU H H 1 7.892 . . . . . . . . 49 E H . 27874 5 94 . 1 1 71 71 GLU N N 15 119.754 . . . . . . . . 49 E N . 27874 5 95 . 1 1 72 72 PHE H H 1 7.629 . . . . . . . . 50 F H . 27874 5 96 . 1 1 72 72 PHE N N 15 112.134 . . . . . . . . 50 F N . 27874 5 97 . 1 1 73 73 ASP H H 1 7.733 . . . . . . . . 51 D H . 27874 5 98 . 1 1 73 73 ASP N N 15 122.987 . . . . . . . . 51 D N . 27874 5 99 . 1 1 74 74 THR H H 1 7.956 . . . . . . . . 52 T H . 27874 5 100 . 1 1 74 74 THR N N 15 113.000 . . . . . . . . 52 T N . 27874 5 101 . 1 1 75 75 GLU H H 1 7.907 . . . . . . . . 53 E H . 27874 5 102 . 1 1 75 75 GLU N N 15 122.812 . . . . . . . . 53 E N . 27874 5 103 . 1 1 76 76 ILE H H 1 10.266 . . . . . . . . 54 I H . 27874 5 104 . 1 1 76 76 ILE N N 15 129.729 . . . . . . . . 54 I N . 27874 5 105 . 1 1 78 78 ASP H H 1 8.782 . . . . . . . . 56 D H . 27874 5 106 . 1 1 78 78 ASP N N 15 125.752 . . . . . . . . 56 D N . 27874 5 107 . 1 1 79 79 GLU H H 1 9.179 . . . . . . . . 57 E H . 27874 5 108 . 1 1 79 79 GLU N N 15 116.841 . . . . . . . . 57 E N . 27874 5 109 . 1 1 80 80 GLU H H 1 7.072 . . . . . . . . 58 E H . 27874 5 110 . 1 1 80 80 GLU N N 15 116.462 . . . . . . . . 58 E N . 27874 5 111 . 1 1 81 81 ALA H H 1 8.135 . . . . . . . . 59 A H . 27874 5 112 . 1 1 81 81 ALA N N 15 123.588 . . . . . . . . 59 A N . 27874 5 113 . 1 1 82 82 GLU H H 1 7.434 . . . . . . . . 60 E H . 27874 5 114 . 1 1 82 82 GLU N N 15 113.133 . . . . . . . . 60 E N . 27874 5 115 . 1 1 83 83 LYS H H 1 6.916 . . . . . . . . 61 K H . 27874 5 116 . 1 1 83 83 LYS N N 15 114.690 . . . . . . . . 61 K N . 27874 5 117 . 1 1 84 84 ILE H H 1 7.500 . . . . . . . . 62 I H . 27874 5 118 . 1 1 84 84 ILE N N 15 123.122 . . . . . . . . 62 I N . 27874 5 119 . 1 1 85 85 THR H H 1 7.790 . . . . . . . . 63 T H . 27874 5 120 . 1 1 85 85 THR N N 15 112.536 . . . . . . . . 63 T N . 27874 5 121 . 1 1 86 86 THR H H 1 7.020 . . . . . . . . 64 T H . 27874 5 122 . 1 1 86 86 THR N N 15 110.927 . . . . . . . . 64 T N . 27874 5 123 . 1 1 87 87 VAL H H 1 7.864 . . . . . . . . 65 V H . 27874 5 124 . 1 1 87 87 VAL N N 15 121.811 . . . . . . . . 65 V N . 27874 5 125 . 1 1 88 88 GLN H H 1 8.504 . . . . . . . . 66 Q H . 27874 5 126 . 1 1 88 88 GLN N N 15 118.300 . . . . . . . . 66 Q N . 27874 5 127 . 1 1 89 89 ALA H H 1 7.641 . . . . . . . . 67 A H . 27874 5 128 . 1 1 89 89 ALA N N 15 119.769 . . . . . . . . 67 A N . 27874 5 129 . 1 1 90 90 ALA H H 1 7.799 . . . . . . . . 68 A H . 27874 5 130 . 1 1 90 90 ALA N N 15 122.867 . . . . . . . . 68 A N . 27874 5 131 . 1 1 91 91 ILE H H 1 7.979 . . . . . . . . 69 I H . 27874 5 132 . 1 1 91 91 ILE N N 15 119.585 . . . . . . . . 69 I N . 27874 5 133 . 1 1 92 92 ASP H H 1 8.978 . . . . . . . . 70 D H . 27874 5 134 . 1 1 92 92 ASP N N 15 119.420 . . . . . . . . 70 D N . 27874 5 135 . 1 1 93 93 TYR H H 1 8.016 . . . . . . . . 71 Y H . 27874 5 136 . 1 1 93 93 TYR N N 15 121.957 . . . . . . . . 71 Y N . 27874 5 137 . 1 1 94 94 ILE H H 1 7.992 . . . . . . . . 72 I H . 27874 5 138 . 1 1 94 94 ILE N N 15 121.393 . . . . . . . . 72 I N . 27874 5 139 . 1 1 95 95 ASN H H 1 8.671 . . . . . . . . 73 N H . 27874 5 140 . 1 1 95 95 ASN N N 15 118.597 . . . . . . . . 73 N N . 27874 5 141 . 1 1 96 96 GLY H H 1 7.638 . . . . . . . . 74 G H . 27874 5 142 . 1 1 96 96 GLY N N 15 105.251 . . . . . . . . 74 G N . 27874 5 143 . 1 1 97 97 HIS H H 1 7.468 . . . . . . . . 75 H H . 27874 5 144 . 1 1 97 97 HIS N N 15 118.580 . . . . . . . . 75 H N . 27874 5 stop_ save_