################################### # 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_wt_AcpP_0.0eqFabB_CS _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode wt_AcpP_0.0eqFabB_CS _Assigned_chem_shift_list.Entry_ID 27872 _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' . . . 27872 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 . . 27872 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 4 4 ILE H H 1 8.514 . . . . . . . . 3 I H . 27872 1 2 . 1 1 4 4 ILE N N 15 122.040 . . . . . . . . 3 I N . 27872 1 3 . 1 1 5 5 GLU H H 1 8.474 . . . . . . . . 4 E H . 27872 1 4 . 1 1 5 5 GLU N N 15 119.145 . . . . . . . . 4 E N . 27872 1 5 . 1 1 6 6 GLU H H 1 7.714 . . . . . . . . 5 E H . 27872 1 6 . 1 1 6 6 GLU N N 15 118.017 . . . . . . . . 5 E N . 27872 1 7 . 1 1 7 7 ARG H H 1 8.213 . . . . . . . . 6 R H . 27872 1 8 . 1 1 7 7 ARG N N 15 120.465 . . . . . . . . 6 R N . 27872 1 9 . 1 1 8 8 VAL H H 1 8.783 . . . . . . . . 7 V H . 27872 1 10 . 1 1 8 8 VAL N N 15 119.646 . . . . . . . . 7 V N . 27872 1 11 . 1 1 9 9 LYS H H 1 8.089 . . . . . . . . 8 K H . 27872 1 12 . 1 1 9 9 LYS N N 15 117.579 . . . . . . . . 8 K N . 27872 1 13 . 1 1 10 10 LYS H H 1 8.136 . . . . . . . . 9 K H . 27872 1 14 . 1 1 10 10 LYS N N 15 121.044 . . . . . . . . 9 K N . 27872 1 15 . 1 1 11 11 ILE H H 1 7.477 . . . . . . . . 10 I H . 27872 1 16 . 1 1 11 11 ILE N N 15 119.911 . . . . . . . . 10 I N . 27872 1 17 . 1 1 12 12 ILE H H 1 8.174 . . . . . . . . 11 I H . 27872 1 18 . 1 1 12 12 ILE N N 15 119.418 . . . . . . . . 11 I N . 27872 1 19 . 1 1 13 13 GLY H H 1 8.321 . . . . . . . . 12 G H . 27872 1 20 . 1 1 13 13 GLY N N 15 105.763 . . . . . . . . 12 G N . 27872 1 21 . 1 1 14 14 GLU H H 1 8.062 . . . . . . . . 13 E H . 27872 1 22 . 1 1 14 14 GLU N N 15 120.691 . . . . . . . . 13 E N . 27872 1 23 . 1 1 15 15 GLN H H 1 8.281 . . . . . . . . 14 Q H . 27872 1 24 . 1 1 15 15 GLN N N 15 117.943 . . . . . . . . 14 Q N . 27872 1 25 . 1 1 16 16 LEU H H 1 7.954 . . . . . . . . 15 L H . 27872 1 26 . 1 1 16 16 LEU N N 15 113.961 . . . . . . . . 15 L N . 27872 1 27 . 1 1 17 17 GLY H H 1 7.667 . . . . . . . . 16 G H . 27872 1 28 . 1 1 17 17 GLY N N 15 110.425 . . . . . . . . 16 G N . 27872 1 29 . 1 1 18 18 VAL H H 1 7.742 . . . . . . . . 17 V H . 27872 1 30 . 1 1 18 18 VAL N N 15 115.112 . . . . . . . . 17 V N . 27872 1 31 . 1 1 19 19 LYS H H 1 8.407 . . . . . . . . 18 K H . 27872 1 32 . 1 1 19 19 LYS N N 15 123.483 . . . . . . . . 18 K N . 27872 1 33 . 1 1 20 20 GLN H H 1 8.653 . . . . . . . . 19 Q H . 27872 1 34 . 1 1 20 20 GLN N N 15 123.285 . . . . . . . . 19 Q N . 27872 1 35 . 1 1 21 21 GLU H H 1 9.263 . . . . . . . . 20 E H . 27872 1 36 . 1 1 21 21 GLU N N 15 117.079 . . . . . . . . 20 E N . 27872 1 37 . 1 1 22 22 GLU H H 1 7.737 . . . . . . . . 21 E H . 27872 1 38 . 1 1 22 22 GLU N N 15 117.469 . . . . . . . . 21 E N . 27872 1 39 . 1 1 23 23 VAL H H 1 7.394 . . . . . . . . 22 V H . 27872 1 40 . 1 1 23 23 VAL N N 15 122.947 . . . . . . . . 22 V N . 27872 1 41 . 1 1 24 24 THR H H 1 7.189 . . . . . . . . 23 T H . 27872 1 42 . 1 1 24 24 THR N N 15 116.077 . . . . . . . . 23 T N . 27872 1 43 . 1 1 25 25 ASN H H 1 8.447 . . . . . . . . 24 N H . 27872 1 44 . 1 1 25 25 ASN N N 15 119.276 . . . . . . . . 24 N N . 27872 1 45 . 1 1 26 26 ASN H H 1 7.965 . . . . . . . . 25 N H . 27872 1 46 . 1 1 26 26 ASN N N 15 112.470 . . . . . . . . 25 N N . 27872 1 47 . 1 1 27 27 ALA H H 1 7.167 . . . . . . . . 26 A H . 27872 1 48 . 1 1 27 27 ALA N N 15 123.421 . . . . . . . . 26 A N . 27872 1 49 . 1 1 28 28 SER H H 1 9.805 . . . . . . . . 27 S H . 27872 1 50 . 1 1 28 28 SER N N 15 117.479 . . . . . . . . 27 S N . 27872 1 51 . 1 1 29 29 PHE H H 1 7.413 . . . . . . . . 28 F H . 27872 1 52 . 1 1 29 29 PHE N N 15 125.521 . . . . . . . . 28 F N . 27872 1 53 . 1 1 30 30 VAL H H 1 8.635 . . . . . . . . 29 V H . 27872 1 54 . 1 1 30 30 VAL N N 15 117.192 . . . . . . . . 29 V N . 27872 1 55 . 1 1 31 31 GLU H H 1 8.160 . . . . . . . . 30 E H . 27872 1 56 . 1 1 31 31 GLU N N 15 117.288 . . . . . . . . 30 E N . 27872 1 57 . 1 1 32 32 ASP H H 1 7.644 . . . . . . . . 31 D H . 27872 1 58 . 1 1 32 32 ASP N N 15 114.470 . . . . . . . . 31 D N . 27872 1 59 . 1 1 33 33 LEU H H 1 7.229 . . . . . . . . 32 L H . 27872 1 60 . 1 1 33 33 LEU N N 15 115.897 . . . . . . . . 32 L N . 27872 1 61 . 1 1 34 34 GLY H H 1 7.088 . . . . . . . . 33 G H . 27872 1 62 . 1 1 34 34 GLY N N 15 107.008 . . . . . . . . 33 G N . 27872 1 63 . 1 1 35 35 ALA H H 1 8.330 . . . . . . . . 34 A H . 27872 1 64 . 1 1 35 35 ALA N N 15 123.242 . . . . . . . . 34 A N . 27872 1 65 . 1 1 36 36 ASP H H 1 9.188 . . . . . . . . 35 D H . 27872 1 66 . 1 1 36 36 ASP N N 15 123.691 . . . . . . . . 35 D N . 27872 1 67 . 1 1 37 37 SER H H 1 8.509 . . . . . . . . 36 S H . 27872 1 68 . 1 1 37 37 SER N N 15 113.637 . . . . . . . . 36 S N . 27872 1 69 . 1 1 38 38 LEU H H 1 8.036 . . . . . . . . 37 L H . 27872 1 70 . 1 1 38 38 LEU N N 15 124.109 . . . . . . . . 37 L N . 27872 1 71 . 1 1 39 39 ASP H H 1 8.197 . . . . . . . . 38 D H . 27872 1 72 . 1 1 39 39 ASP N N 15 120.204 . . . . . . . . 38 D N . 27872 1 73 . 1 1 40 40 THR H H 1 8.046 . . . . . . . . 39 T H . 27872 1 74 . 1 1 40 40 THR N N 15 112.357 . . . . . . . . 39 T N . 27872 1 75 . 1 1 41 41 VAL H H 1 7.090 . . . . . . . . 40 V H . 27872 1 76 . 1 1 41 41 VAL N N 15 121.621 . . . . . . . . 40 V N . 27872 1 77 . 1 1 42 42 GLU H H 1 7.678 . . . . . . . . 41 E H . 27872 1 78 . 1 1 42 42 GLU N N 15 119.548 . . . . . . . . 41 E N . 27872 1 79 . 1 1 43 43 LEU H H 1 8.268 . . . . . . . . 42 L H . 27872 1 80 . 1 1 43 43 LEU N N 15 121.941 . . . . . . . . 42 L N . 27872 1 81 . 1 1 44 44 VAL H H 1 7.838 . . . . . . . . 43 V H . 27872 1 82 . 1 1 44 44 VAL N N 15 119.566 . . . . . . . . 43 V N . 27872 1 83 . 1 1 45 45 MET H H 1 7.610 . . . . . . . . 44 M H . 27872 1 84 . 1 1 45 45 MET N N 15 117.436 . . . . . . . . 44 M N . 27872 1 85 . 1 1 46 46 ALA H H 1 7.999 . . . . . . . . 45 A H . 27872 1 86 . 1 1 46 46 ALA N N 15 121.962 . . . . . . . . 45 A N . 27872 1 87 . 1 1 47 47 LEU H H 1 8.248 . . . . . . . . 46 L H . 27872 1 88 . 1 1 47 47 LEU N N 15 121.056 . . . . . . . . 46 L N . 27872 1 89 . 1 1 48 48 GLU H H 1 8.561 . . . . . . . . 47 E H . 27872 1 90 . 1 1 48 48 GLU N N 15 120.433 . . . . . . . . 47 E N . 27872 1 91 . 1 1 49 49 GLU H H 1 7.714 . . . . . . . . 48 E H . 27872 1 92 . 1 1 49 49 GLU N N 15 117.475 . . . . . . . . 48 E N . 27872 1 93 . 1 1 50 50 GLU H H 1 7.808 . . . . . . . . 49 E H . 27872 1 94 . 1 1 50 50 GLU N N 15 120.198 . . . . . . . . 49 E N . 27872 1 95 . 1 1 51 51 PHE H H 1 7.658 . . . . . . . . 50 F H . 27872 1 96 . 1 1 51 51 PHE N N 15 111.995 . . . . . . . . 50 F N . 27872 1 97 . 1 1 52 52 ASP H H 1 7.727 . . . . . . . . 51 D H . 27872 1 98 . 1 1 52 52 ASP N N 15 122.934 . . . . . . . . 51 D N . 27872 1 99 . 1 1 53 53 THR H H 1 7.905 . . . . . . . . 52 T H . 27872 1 100 . 1 1 53 53 THR N N 15 112.738 . . . . . . . . 52 T N . 27872 1 101 . 1 1 54 54 GLU H H 1 7.974 . . . . . . . . 53 E H . 27872 1 102 . 1 1 54 54 GLU N N 15 123.110 . . . . . . . . 53 E N . 27872 1 103 . 1 1 55 55 ILE H H 1 10.224 . . . . . . . . 54 I H . 27872 1 104 . 1 1 55 55 ILE N N 15 129.321 . . . . . . . . 54 I N . 27872 1 105 . 1 1 57 57 ASP H H 1 8.768 . . . . . . . . 56 D H . 27872 1 106 . 1 1 57 57 ASP N N 15 125.818 . . . . . . . . 56 D N . 27872 1 107 . 1 1 58 58 GLU H H 1 9.117 . . . . . . . . 57 E H . 27872 1 108 . 1 1 58 58 GLU N N 15 116.747 . . . . . . . . 57 E N . 27872 1 109 . 1 1 59 59 GLU H H 1 7.077 . . . . . . . . 58 E H . 27872 1 110 . 1 1 59 59 GLU N N 15 116.450 . . . . . . . . 58 E N . 27872 1 111 . 1 1 60 60 ALA H H 1 8.037 . . . . . . . . 59 A H . 27872 1 112 . 1 1 60 60 ALA N N 15 123.349 . . . . . . . . 59 A N . 27872 1 113 . 1 1 61 61 GLU H H 1 7.427 . . . . . . . . 60 E H . 27872 1 114 . 1 1 61 61 GLU N N 15 112.735 . . . . . . . . 60 E N . 27872 1 115 . 1 1 62 62 LYS H H 1 6.882 . . . . . . . . 61 K H . 27872 1 116 . 1 1 62 62 LYS N N 15 114.613 . . . . . . . . 61 K N . 27872 1 117 . 1 1 63 63 ILE H H 1 7.490 . . . . . . . . 62 I H . 27872 1 118 . 1 1 63 63 ILE N N 15 123.237 . . . . . . . . 62 I N . 27872 1 119 . 1 1 64 64 THR H H 1 7.893 . . . . . . . . 63 T H . 27872 1 120 . 1 1 64 64 THR N N 15 112.744 . . . . . . . . 63 T N . 27872 1 121 . 1 1 65 65 THR H H 1 7.090 . . . . . . . . 64 T H . 27872 1 122 . 1 1 65 65 THR N N 15 110.895 . . . . . . . . 64 T N . 27872 1 123 . 1 1 66 66 VAL H H 1 7.858 . . . . . . . . 65 V H . 27872 1 124 . 1 1 66 66 VAL N N 15 121.947 . . . . . . . . 65 V N . 27872 1 125 . 1 1 67 67 GLN H H 1 8.553 . . . . . . . . 66 Q H . 27872 1 126 . 1 1 67 67 GLN N N 15 118.440 . . . . . . . . 66 Q N . 27872 1 127 . 1 1 68 68 ALA H H 1 7.641 . . . . . . . . 67 A H . 27872 1 128 . 1 1 68 68 ALA N N 15 119.801 . . . . . . . . 67 A N . 27872 1 129 . 1 1 69 69 ALA H H 1 7.815 . . . . . . . . 68 A H . 27872 1 130 . 1 1 69 69 ALA N N 15 123.232 . . . . . . . . 68 A N . 27872 1 131 . 1 1 70 70 ILE H H 1 7.984 . . . . . . . . 69 I H . 27872 1 132 . 1 1 70 70 ILE N N 15 119.690 . . . . . . . . 69 I N . 27872 1 133 . 1 1 71 71 ASP H H 1 8.981 . . . . . . . . 70 D H . 27872 1 134 . 1 1 71 71 ASP N N 15 119.591 . . . . . . . . 70 D N . 27872 1 135 . 1 1 72 72 TYR H H 1 8.021 . . . . . . . . 71 Y H . 27872 1 136 . 1 1 72 72 TYR N N 15 122.218 . . . . . . . . 71 Y N . 27872 1 137 . 1 1 73 73 ILE H H 1 8.057 . . . . . . . . 72 I H . 27872 1 138 . 1 1 73 73 ILE N N 15 121.368 . . . . . . . . 72 I N . 27872 1 139 . 1 1 74 74 ASN H H 1 8.698 . . . . . . . . 73 N H . 27872 1 140 . 1 1 74 74 ASN N N 15 118.735 . . . . . . . . 73 N N . 27872 1 141 . 1 1 75 75 GLY H H 1 7.702 . . . . . . . . 74 G H . 27872 1 142 . 1 1 75 75 GLY N N 15 105.574 . . . . . . . . 74 G N . 27872 1 143 . 1 1 76 76 HIS H H 1 7.510 . . . . . . . . 75 H H . 27872 1 144 . 1 1 76 76 HIS N N 15 119.205 . . . . . . . . 75 H N . 27872 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_wt_AcpP_0.5eqFabB_CS _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode wt_AcpP_0.5eqFabB_CS _Assigned_chem_shift_list.Entry_ID 27872 _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' . . . 27872 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 . . 27872 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 4 4 ILE H H 1 8.516 . . . . . . . . 3 I H . 27872 2 2 . 1 1 4 4 ILE N N 15 122.022 . . . . . . . . 3 I N . 27872 2 3 . 1 1 5 5 GLU H H 1 8.478 . . . . . . . . 4 E H . 27872 2 4 . 1 1 5 5 GLU N N 15 119.136 . . . . . . . . 4 E N . 27872 2 5 . 1 1 6 6 GLU H H 1 7.715 . . . . . . . . 5 E H . 27872 2 6 . 1 1 6 6 GLU N N 15 118.018 . . . . . . . . 5 E N . 27872 2 7 . 1 1 7 7 ARG H H 1 8.218 . . . . . . . . 6 R H . 27872 2 8 . 1 1 7 7 ARG N N 15 120.480 . . . . . . . . 6 R N . 27872 2 9 . 1 1 8 8 VAL H H 1 8.780 . . . . . . . . 7 V H . 27872 2 10 . 1 1 8 8 VAL N N 15 119.639 . . . . . . . . 7 V N . 27872 2 11 . 1 1 9 9 LYS H H 1 8.092 . . . . . . . . 8 K H . 27872 2 12 . 1 1 9 9 LYS N N 15 117.574 . . . . . . . . 8 K N . 27872 2 13 . 1 1 10 10 LYS H H 1 8.132 . . . . . . . . 9 K H . 27872 2 14 . 1 1 10 10 LYS N N 15 121.047 . . . . . . . . 9 K N . 27872 2 15 . 1 1 11 11 ILE H H 1 7.473 . . . . . . . . 10 I H . 27872 2 16 . 1 1 11 11 ILE N N 15 119.825 . . . . . . . . 10 I N . 27872 2 17 . 1 1 12 12 ILE H H 1 8.149 . . . . . . . . 11 I H . 27872 2 18 . 1 1 12 12 ILE N N 15 119.408 . . . . . . . . 11 I N . 27872 2 19 . 1 1 13 13 GLY H H 1 8.320 . . . . . . . . 12 G H . 27872 2 20 . 1 1 13 13 GLY N N 15 105.766 . . . . . . . . 12 G N . 27872 2 21 . 1 1 14 14 GLU H H 1 8.059 . . . . . . . . 13 E H . 27872 2 22 . 1 1 14 14 GLU N N 15 120.657 . . . . . . . . 13 E N . 27872 2 23 . 1 1 15 15 GLN H H 1 8.261 . . . . . . . . 14 Q H . 27872 2 24 . 1 1 15 15 GLN N N 15 117.922 . . . . . . . . 14 Q N . 27872 2 25 . 1 1 16 16 LEU H H 1 7.892 . . . . . . . . 15 L H . 27872 2 26 . 1 1 16 16 LEU N N 15 113.533 . . . . . . . . 15 L N . 27872 2 27 . 1 1 17 17 GLY H H 1 7.651 . . . . . . . . 16 G H . 27872 2 28 . 1 1 17 17 GLY N N 15 110.391 . . . . . . . . 16 G N . 27872 2 29 . 1 1 18 18 VAL H H 1 7.759 . . . . . . . . 17 V H . 27872 2 30 . 1 1 18 18 VAL N N 15 115.139 . . . . . . . . 17 V N . 27872 2 31 . 1 1 19 19 LYS H H 1 8.415 . . . . . . . . 18 K H . 27872 2 32 . 1 1 19 19 LYS N N 15 123.546 . . . . . . . . 18 K N . 27872 2 33 . 1 1 20 20 GLN H H 1 8.654 . . . . . . . . 19 Q H . 27872 2 34 . 1 1 20 20 GLN N N 15 123.238 . . . . . . . . 19 Q N . 27872 2 35 . 1 1 21 21 GLU H H 1 9.262 . . . . . . . . 20 E H . 27872 2 36 . 1 1 21 21 GLU N N 15 117.083 . . . . . . . . 20 E N . 27872 2 37 . 1 1 22 22 GLU H H 1 7.740 . . . . . . . . 21 E H . 27872 2 38 . 1 1 22 22 GLU N N 15 117.412 . . . . . . . . 21 E N . 27872 2 39 . 1 1 23 23 VAL H H 1 7.393 . . . . . . . . 22 V H . 27872 2 40 . 1 1 23 23 VAL N N 15 122.976 . . . . . . . . 22 V N . 27872 2 41 . 1 1 24 24 THR H H 1 7.198 . . . . . . . . 23 T H . 27872 2 42 . 1 1 24 24 THR N N 15 116.039 . . . . . . . . 23 T N . 27872 2 43 . 1 1 25 25 ASN H H 1 8.452 . . . . . . . . 24 N H . 27872 2 44 . 1 1 25 25 ASN N N 15 119.250 . . . . . . . . 24 N N . 27872 2 45 . 1 1 26 26 ASN H H 1 7.964 . . . . . . . . 25 N H . 27872 2 46 . 1 1 26 26 ASN N N 15 112.414 . . . . . . . . 25 N N . 27872 2 47 . 1 1 27 27 ALA H H 1 7.174 . . . . . . . . 26 A H . 27872 2 48 . 1 1 27 27 ALA N N 15 123.420 . . . . . . . . 26 A N . 27872 2 49 . 1 1 28 28 SER H H 1 9.814 . . . . . . . . 27 S H . 27872 2 50 . 1 1 28 28 SER N N 15 117.565 . . . . . . . . 27 S N . 27872 2 51 . 1 1 29 29 PHE H H 1 7.420 . . . . . . . . 28 F H . 27872 2 52 . 1 1 29 29 PHE N N 15 125.770 . . . . . . . . 28 F N . 27872 2 53 . 1 1 30 30 VAL H H 1 8.634 . . . . . . . . 29 V H . 27872 2 54 . 1 1 30 30 VAL N N 15 117.317 . . . . . . . . 29 V N . 27872 2 55 . 1 1 31 31 GLU H H 1 8.167 . . . . . . . . 30 E H . 27872 2 56 . 1 1 31 31 GLU N N 15 117.260 . . . . . . . . 30 E N . 27872 2 57 . 1 1 32 32 ASP H H 1 7.660 . . . . . . . . 31 D H . 27872 2 58 . 1 1 32 32 ASP N N 15 114.331 . . . . . . . . 31 D N . 27872 2 59 . 1 1 33 33 LEU H H 1 7.198 . . . . . . . . 32 L H . 27872 2 60 . 1 1 33 33 LEU N N 15 116.039 . . . . . . . . 32 L N . 27872 2 61 . 1 1 34 34 GLY H H 1 7.135 . . . . . . . . 33 G H . 27872 2 62 . 1 1 34 34 GLY N N 15 107.082 . . . . . . . . 33 G N . 27872 2 63 . 1 1 35 35 ALA H H 1 8.354 . . . . . . . . 34 A H . 27872 2 64 . 1 1 35 35 ALA N N 15 123.335 . . . . . . . . 34 A N . 27872 2 65 . 1 1 36 36 ASP H H 1 9.152 . . . . . . . . 35 D H . 27872 2 66 . 1 1 36 36 ASP N N 15 123.057 . . . . . . . . 35 D N . 27872 2 67 . 1 1 37 37 SER H H 1 8.525 . . . . . . . . 36 S H . 27872 2 68 . 1 1 37 37 SER N N 15 113.141 . . . . . . . . 36 S N . 27872 2 69 . 1 1 38 38 LEU H H 1 7.909 . . . . . . . . 37 L H . 27872 2 70 . 1 1 38 38 LEU N N 15 124.016 . . . . . . . . 37 L N . 27872 2 71 . 1 1 39 39 ASP H H 1 8.123 . . . . . . . . 38 D H . 27872 2 72 . 1 1 39 39 ASP N N 15 119.712 . . . . . . . . 38 D N . 27872 2 73 . 1 1 40 40 THR H H 1 8.093 . . . . . . . . 39 T H . 27872 2 74 . 1 1 40 40 THR N N 15 112.279 . . . . . . . . 39 T N . 27872 2 75 . 1 1 41 41 VAL H H 1 7.087 . . . . . . . . 40 V H . 27872 2 76 . 1 1 41 41 VAL N N 15 121.641 . . . . . . . . 40 V N . 27872 2 77 . 1 1 42 42 GLU H H 1 7.661 . . . . . . . . 41 E H . 27872 2 78 . 1 1 42 42 GLU N N 15 119.786 . . . . . . . . 41 E N . 27872 2 79 . 1 1 43 43 LEU H H 1 8.350 . . . . . . . . 42 L H . 27872 2 80 . 1 1 43 43 LEU N N 15 121.930 . . . . . . . . 42 L N . 27872 2 81 . 1 1 44 44 VAL H H 1 7.797 . . . . . . . . 43 V H . 27872 2 82 . 1 1 44 44 VAL N N 15 119.496 . . . . . . . . 43 V N . 27872 2 83 . 1 1 45 45 MET H H 1 7.626 . . . . . . . . 44 M H . 27872 2 84 . 1 1 45 45 MET N N 15 117.661 . . . . . . . . 44 M N . 27872 2 85 . 1 1 46 46 ALA H H 1 8.055 . . . . . . . . 45 A H . 27872 2 86 . 1 1 46 46 ALA N N 15 121.956 . . . . . . . . 45 A N . 27872 2 87 . 1 1 47 47 LEU H H 1 8.253 . . . . . . . . 46 L H . 27872 2 88 . 1 1 47 47 LEU N N 15 120.988 . . . . . . . . 46 L N . 27872 2 89 . 1 1 48 48 GLU H H 1 8.514 . . . . . . . . 47 E H . 27872 2 90 . 1 1 48 48 GLU N N 15 120.257 . . . . . . . . 47 E N . 27872 2 91 . 1 1 49 49 GLU H H 1 7.740 . . . . . . . . 48 E H . 27872 2 92 . 1 1 49 49 GLU N N 15 117.412 . . . . . . . . 48 E N . 27872 2 93 . 1 1 50 50 GLU H H 1 7.815 . . . . . . . . 49 E H . 27872 2 94 . 1 1 50 50 GLU N N 15 120.183 . . . . . . . . 49 E N . 27872 2 95 . 1 1 51 51 PHE H H 1 7.643 . . . . . . . . 50 F H . 27872 2 96 . 1 1 51 51 PHE N N 15 112.055 . . . . . . . . 50 F N . 27872 2 97 . 1 1 52 52 ASP H H 1 7.723 . . . . . . . . 51 D H . 27872 2 98 . 1 1 52 52 ASP N N 15 122.906 . . . . . . . . 51 D N . 27872 2 99 . 1 1 53 53 THR H H 1 7.927 . . . . . . . . 52 T H . 27872 2 100 . 1 1 53 53 THR N N 15 112.822 . . . . . . . . 52 T N . 27872 2 101 . 1 1 54 54 GLU H H 1 7.972 . . . . . . . . 53 E H . 27872 2 102 . 1 1 54 54 GLU N N 15 123.079 . . . . . . . . 53 E N . 27872 2 103 . 1 1 55 55 ILE H H 1 10.251 . . . . . . . . 54 I H . 27872 2 104 . 1 1 55 55 ILE N N 15 129.541 . . . . . . . . 54 I N . 27872 2 105 . 1 1 57 57 ASP H H 1 8.769 . . . . . . . . 56 D H . 27872 2 106 . 1 1 57 57 ASP N N 15 125.745 . . . . . . . . 56 D N . 27872 2 107 . 1 1 58 58 GLU H H 1 9.149 . . . . . . . . 57 E H . 27872 2 108 . 1 1 58 58 GLU N N 15 116.830 . . . . . . . . 57 E N . 27872 2 109 . 1 1 59 59 GLU H H 1 7.078 . . . . . . . . 58 E H . 27872 2 110 . 1 1 59 59 GLU N N 15 116.472 . . . . . . . . 58 E N . 27872 2 111 . 1 1 60 60 ALA H H 1 8.081 . . . . . . . . 59 A H . 27872 2 112 . 1 1 60 60 ALA N N 15 123.479 . . . . . . . . 59 A N . 27872 2 113 . 1 1 61 61 GLU H H 1 7.427 . . . . . . . . 60 E H . 27872 2 114 . 1 1 61 61 GLU N N 15 113.019 . . . . . . . . 60 E N . 27872 2 115 . 1 1 62 62 LYS H H 1 6.897 . . . . . . . . 61 K H . 27872 2 116 . 1 1 62 62 LYS N N 15 114.641 . . . . . . . . 61 K N . 27872 2 117 . 1 1 63 63 ILE H H 1 7.486 . . . . . . . . 62 I H . 27872 2 118 . 1 1 63 63 ILE N N 15 123.111 . . . . . . . . 62 I N . 27872 2 119 . 1 1 64 64 THR H H 1 7.834 . . . . . . . . 63 T H . 27872 2 120 . 1 1 64 64 THR N N 15 112.679 . . . . . . . . 63 T N . 27872 2 121 . 1 1 65 65 THR H H 1 7.058 . . . . . . . . 64 T H . 27872 2 122 . 1 1 65 65 THR N N 15 111.001 . . . . . . . . 64 T N . 27872 2 123 . 1 1 66 66 VAL H H 1 7.873 . . . . . . . . 65 V H . 27872 2 124 . 1 1 66 66 VAL N N 15 121.893 . . . . . . . . 65 V N . 27872 2 125 . 1 1 67 67 GLN H H 1 8.511 . . . . . . . . 66 Q H . 27872 2 126 . 1 1 67 67 GLN N N 15 118.390 . . . . . . . . 66 Q N . 27872 2 127 . 1 1 68 68 ALA H H 1 7.620 . . . . . . . . 67 A H . 27872 2 128 . 1 1 68 68 ALA N N 15 119.713 . . . . . . . . 67 A N . 27872 2 129 . 1 1 69 69 ALA H H 1 7.796 . . . . . . . . 68 A H . 27872 2 130 . 1 1 69 69 ALA N N 15 122.980 . . . . . . . . 68 A N . 27872 2 131 . 1 1 70 70 ILE H H 1 7.973 . . . . . . . . 69 I H . 27872 2 132 . 1 1 70 70 ILE N N 15 119.595 . . . . . . . . 69 I N . 27872 2 133 . 1 1 71 71 ASP H H 1 8.997 . . . . . . . . 70 D H . 27872 2 134 . 1 1 71 71 ASP N N 15 119.540 . . . . . . . . 70 D N . 27872 2 135 . 1 1 72 72 TYR H H 1 8.018 . . . . . . . . 71 Y H . 27872 2 136 . 1 1 72 72 TYR N N 15 122.134 . . . . . . . . 71 Y N . 27872 2 137 . 1 1 73 73 ILE H H 1 8.054 . . . . . . . . 72 I H . 27872 2 138 . 1 1 73 73 ILE N N 15 121.362 . . . . . . . . 72 I N . 27872 2 139 . 1 1 74 74 ASN H H 1 8.699 . . . . . . . . 73 N H . 27872 2 140 . 1 1 74 74 ASN N N 15 118.726 . . . . . . . . 73 N N . 27872 2 141 . 1 1 75 75 GLY H H 1 7.696 . . . . . . . . 74 G H . 27872 2 142 . 1 1 75 75 GLY N N 15 105.594 . . . . . . . . 74 G N . 27872 2 143 . 1 1 76 76 HIS H H 1 7.510 . . . . . . . . 75 H H . 27872 2 144 . 1 1 76 76 HIS N N 15 119.226 . . . . . . . . 75 H N . 27872 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_wt_AcpP_1.0eqFabB_CS _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode wt_AcpP_1.0eqFabB_CS _Assigned_chem_shift_list.Entry_ID 27872 _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' . . . 27872 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 . . 27872 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 4 4 ILE H H 1 8.517 . . . . . . . . 3 I H . 27872 3 2 . 1 1 4 4 ILE N N 15 121.999 . . . . . . . . 3 I N . 27872 3 3 . 1 1 5 5 GLU H H 1 8.481 . . . . . . . . 4 E H . 27872 3 4 . 1 1 5 5 GLU N N 15 119.126 . . . . . . . . 4 E N . 27872 3 5 . 1 1 6 6 GLU H H 1 7.715 . . . . . . . . 5 E H . 27872 3 6 . 1 1 6 6 GLU N N 15 118.018 . . . . . . . . 5 E N . 27872 3 7 . 1 1 7 7 ARG H H 1 8.220 . . . . . . . . 6 R H . 27872 3 8 . 1 1 7 7 ARG N N 15 120.482 . . . . . . . . 6 R N . 27872 3 9 . 1 1 8 8 VAL H H 1 8.778 . . . . . . . . 7 V H . 27872 3 10 . 1 1 8 8 VAL N N 15 119.634 . . . . . . . . 7 V N . 27872 3 11 . 1 1 9 9 LYS H H 1 8.094 . . . . . . . . 8 K H . 27872 3 12 . 1 1 9 9 LYS N N 15 117.577 . . . . . . . . 8 K N . 27872 3 13 . 1 1 10 10 LYS H H 1 8.129 . . . . . . . . 9 K H . 27872 3 14 . 1 1 10 10 LYS N N 15 121.052 . . . . . . . . 9 K N . 27872 3 15 . 1 1 11 11 ILE H H 1 7.467 . . . . . . . . 10 I H . 27872 3 16 . 1 1 11 11 ILE N N 15 119.742 . . . . . . . . 10 I N . 27872 3 17 . 1 1 12 12 ILE H H 1 8.128 . . . . . . . . 11 I H . 27872 3 18 . 1 1 12 12 ILE N N 15 119.376 . . . . . . . . 11 I N . 27872 3 19 . 1 1 13 13 GLY H H 1 8.319 . . . . . . . . 12 G H . 27872 3 20 . 1 1 13 13 GLY N N 15 105.763 . . . . . . . . 12 G N . 27872 3 21 . 1 1 14 14 GLU H H 1 8.057 . . . . . . . . 13 E H . 27872 3 22 . 1 1 14 14 GLU N N 15 120.630 . . . . . . . . 13 E N . 27872 3 23 . 1 1 15 15 GLN H H 1 8.245 . . . . . . . . 14 Q H . 27872 3 24 . 1 1 15 15 GLN N N 15 117.902 . . . . . . . . 14 Q N . 27872 3 25 . 1 1 16 16 LEU H H 1 7.848 . . . . . . . . 15 L H . 27872 3 26 . 1 1 16 16 LEU N N 15 113.229 . . . . . . . . 15 L N . 27872 3 27 . 1 1 17 17 GLY H H 1 7.636 . . . . . . . . 16 G H . 27872 3 28 . 1 1 17 17 GLY N N 15 110.374 . . . . . . . . 16 G N . 27872 3 29 . 1 1 18 18 VAL H H 1 7.771 . . . . . . . . 17 V H . 27872 3 30 . 1 1 18 18 VAL N N 15 115.155 . . . . . . . . 17 V N . 27872 3 31 . 1 1 19 19 LYS H H 1 8.420 . . . . . . . . 18 K H . 27872 3 32 . 1 1 19 19 LYS N N 15 123.585 . . . . . . . . 18 K N . 27872 3 33 . 1 1 20 20 GLN H H 1 8.654 . . . . . . . . 19 Q H . 27872 3 34 . 1 1 20 20 GLN N N 15 123.209 . . . . . . . . 19 Q N . 27872 3 35 . 1 1 21 21 GLU H H 1 9.259 . . . . . . . . 20 E H . 27872 3 36 . 1 1 21 21 GLU N N 15 117.089 . . . . . . . . 20 E N . 27872 3 37 . 1 1 22 22 GLU H H 1 7.746 . . . . . . . . 21 E H . 27872 3 38 . 1 1 22 22 GLU N N 15 117.372 . . . . . . . . 21 E N . 27872 3 39 . 1 1 23 23 VAL H H 1 7.393 . . . . . . . . 22 V H . 27872 3 40 . 1 1 23 23 VAL N N 15 123.000 . . . . . . . . 22 V N . 27872 3 41 . 1 1 24 24 THR H H 1 7.205 . . . . . . . . 23 T H . 27872 3 42 . 1 1 24 24 THR N N 15 116.052 . . . . . . . . 23 T N . 27872 3 43 . 1 1 25 25 ASN H H 1 8.457 . . . . . . . . 24 N H . 27872 3 44 . 1 1 25 25 ASN N N 15 119.227 . . . . . . . . 24 N N . 27872 3 45 . 1 1 26 26 ASN H H 1 7.962 . . . . . . . . 25 N H . 27872 3 46 . 1 1 26 26 ASN N N 15 112.378 . . . . . . . . 25 N N . 27872 3 47 . 1 1 27 27 ALA H H 1 7.179 . . . . . . . . 26 A H . 27872 3 48 . 1 1 27 27 ALA N N 15 123.421 . . . . . . . . 26 A N . 27872 3 49 . 1 1 28 28 SER H H 1 9.819 . . . . . . . . 27 S H . 27872 3 50 . 1 1 28 28 SER N N 15 117.605 . . . . . . . . 27 S N . 27872 3 51 . 1 1 29 29 PHE H H 1 7.424 . . . . . . . . 28 F H . 27872 3 52 . 1 1 29 29 PHE N N 15 125.972 . . . . . . . . 28 F N . 27872 3 53 . 1 1 30 30 VAL H H 1 8.633 . . . . . . . . 29 V H . 27872 3 54 . 1 1 30 30 VAL N N 15 117.401 . . . . . . . . 29 V N . 27872 3 55 . 1 1 31 31 GLU H H 1 8.172 . . . . . . . . 30 E H . 27872 3 56 . 1 1 31 31 GLU N N 15 117.241 . . . . . . . . 30 E N . 27872 3 57 . 1 1 32 32 ASP H H 1 7.674 . . . . . . . . 31 D H . 27872 3 58 . 1 1 32 32 ASP N N 15 114.218 . . . . . . . . 31 D N . 27872 3 59 . 1 1 33 33 LEU H H 1 7.154 . . . . . . . . 32 L H . 27872 3 60 . 1 1 33 33 LEU N N 15 115.874 . . . . . . . . 32 L N . 27872 3 61 . 1 1 34 34 GLY H H 1 7.169 . . . . . . . . 33 G H . 27872 3 62 . 1 1 34 34 GLY N N 15 107.112 . . . . . . . . 33 G N . 27872 3 63 . 1 1 35 35 ALA H H 1 8.370 . . . . . . . . 34 A H . 27872 3 64 . 1 1 35 35 ALA N N 15 123.387 . . . . . . . . 34 A N . 27872 3 65 . 1 1 36 36 ASP H H 1 9.123 . . . . . . . . 35 D H . 27872 3 66 . 1 1 36 36 ASP N N 15 122.589 . . . . . . . . 35 D N . 27872 3 67 . 1 1 37 37 SER H H 1 8.534 . . . . . . . . 36 S H . 27872 3 68 . 1 1 37 37 SER N N 15 112.767 . . . . . . . . 36 S N . 27872 3 69 . 1 1 38 38 LEU H H 1 7.816 . . . . . . . . 37 L H . 27872 3 70 . 1 1 38 38 LEU N N 15 123.955 . . . . . . . . 37 L N . 27872 3 71 . 1 1 39 39 ASP H H 1 8.072 . . . . . . . . 38 D H . 27872 3 72 . 1 1 39 39 ASP N N 15 119.395 . . . . . . . . 38 D N . 27872 3 73 . 1 1 40 40 THR H H 1 8.127 . . . . . . . . 39 T H . 27872 3 74 . 1 1 40 40 THR N N 15 112.228 . . . . . . . . 39 T N . 27872 3 75 . 1 1 41 41 VAL H H 1 7.082 . . . . . . . . 40 V H . 27872 3 76 . 1 1 41 41 VAL N N 15 121.666 . . . . . . . . 40 V N . 27872 3 77 . 1 1 42 42 GLU H H 1 7.679 . . . . . . . . 41 E H . 27872 3 78 . 1 1 42 42 GLU N N 15 119.804 . . . . . . . . 41 E N . 27872 3 79 . 1 1 43 43 LEU H H 1 8.410 . . . . . . . . 42 L H . 27872 3 80 . 1 1 43 43 LEU N N 15 121.894 . . . . . . . . 42 L N . 27872 3 81 . 1 1 44 44 VAL H H 1 7.769 . . . . . . . . 43 V H . 27872 3 82 . 1 1 44 44 VAL N N 15 119.471 . . . . . . . . 43 V N . 27872 3 83 . 1 1 45 45 MET H H 1 7.635 . . . . . . . . 44 M H . 27872 3 84 . 1 1 45 45 MET N N 15 117.831 . . . . . . . . 44 M N . 27872 3 85 . 1 1 46 46 ALA H H 1 8.094 . . . . . . . . 45 A H . 27872 3 86 . 1 1 46 46 ALA N N 15 121.945 . . . . . . . . 45 A N . 27872 3 87 . 1 1 47 47 LEU H H 1 8.254 . . . . . . . . 46 L H . 27872 3 88 . 1 1 47 47 LEU N N 15 120.964 . . . . . . . . 46 L N . 27872 3 89 . 1 1 48 48 GLU H H 1 8.484 . . . . . . . . 47 E H . 27872 3 90 . 1 1 48 48 GLU N N 15 120.139 . . . . . . . . 47 E N . 27872 3 91 . 1 1 49 49 GLU H H 1 7.746 . . . . . . . . 48 E H . 27872 3 92 . 1 1 49 49 GLU N N 15 117.372 . . . . . . . . 48 E N . 27872 3 93 . 1 1 50 50 GLU H H 1 7.820 . . . . . . . . 49 E H . 27872 3 94 . 1 1 50 50 GLU N N 15 120.176 . . . . . . . . 49 E N . 27872 3 95 . 1 1 51 51 PHE H H 1 7.632 . . . . . . . . 50 F H . 27872 3 96 . 1 1 51 51 PHE N N 15 112.084 . . . . . . . . 50 F N . 27872 3 97 . 1 1 52 52 ASP H H 1 7.720 . . . . . . . . 51 D H . 27872 3 98 . 1 1 52 52 ASP N N 15 122.900 . . . . . . . . 51 D N . 27872 3 99 . 1 1 53 53 THR H H 1 7.945 . . . . . . . . 52 T H . 27872 3 100 . 1 1 53 53 THR N N 15 112.858 . . . . . . . . 52 T N . 27872 3 101 . 1 1 54 54 GLU H H 1 7.968 . . . . . . . . 53 E H . 27872 3 102 . 1 1 54 54 GLU N N 15 123.039 . . . . . . . . 53 E N . 27872 3 103 . 1 1 55 55 ILE H H 1 10.268 . . . . . . . . 54 I H . 27872 3 104 . 1 1 55 55 ILE N N 15 129.710 . . . . . . . . 54 I N . 27872 3 105 . 1 1 57 57 ASP H H 1 8.771 . . . . . . . . 56 D H . 27872 3 106 . 1 1 57 57 ASP N N 15 125.693 . . . . . . . . 56 D N . 27872 3 107 . 1 1 58 58 GLU H H 1 9.171 . . . . . . . . 57 E H . 27872 3 108 . 1 1 58 58 GLU N N 15 116.884 . . . . . . . . 57 E N . 27872 3 109 . 1 1 59 59 GLU H H 1 7.079 . . . . . . . . 58 E H . 27872 3 110 . 1 1 59 59 GLU N N 15 116.486 . . . . . . . . 58 E N . 27872 3 111 . 1 1 60 60 ALA H H 1 8.114 . . . . . . . . 59 A H . 27872 3 112 . 1 1 60 60 ALA N N 15 123.587 . . . . . . . . 59 A N . 27872 3 113 . 1 1 61 61 GLU H H 1 7.425 . . . . . . . . 60 E H . 27872 3 114 . 1 1 61 61 GLU N N 15 113.247 . . . . . . . . 60 E N . 27872 3 115 . 1 1 62 62 LYS H H 1 6.908 . . . . . . . . 61 K H . 27872 3 116 . 1 1 62 62 LYS N N 15 114.672 . . . . . . . . 61 K N . 27872 3 117 . 1 1 63 63 ILE H H 1 7.481 . . . . . . . . 62 I H . 27872 3 118 . 1 1 63 63 ILE N N 15 123.005 . . . . . . . . 62 I N . 27872 3 119 . 1 1 64 64 THR H H 1 7.790 . . . . . . . . 63 T H . 27872 3 120 . 1 1 64 64 THR N N 15 112.624 . . . . . . . . 63 T N . 27872 3 121 . 1 1 65 65 THR H H 1 7.035 . . . . . . . . 64 T H . 27872 3 122 . 1 1 65 65 THR N N 15 111.094 . . . . . . . . 64 T N . 27872 3 123 . 1 1 66 66 VAL H H 1 7.885 . . . . . . . . 65 V H . 27872 3 124 . 1 1 66 66 VAL N N 15 121.861 . . . . . . . . 65 V N . 27872 3 125 . 1 1 67 67 GLN H H 1 8.481 . . . . . . . . 66 Q H . 27872 3 126 . 1 1 67 67 GLN N N 15 118.367 . . . . . . . . 66 Q N . 27872 3 127 . 1 1 68 68 ALA H H 1 7.577 . . . . . . . . 67 A H . 27872 3 128 . 1 1 68 68 ALA N N 15 119.834 . . . . . . . . 67 A N . 27872 3 129 . 1 1 69 69 ALA H H 1 7.780 . . . . . . . . 68 A H . 27872 3 130 . 1 1 69 69 ALA N N 15 122.815 . . . . . . . . 68 A N . 27872 3 131 . 1 1 70 70 ILE H H 1 7.963 . . . . . . . . 69 I H . 27872 3 132 . 1 1 70 70 ILE N N 15 119.532 . . . . . . . . 69 I N . 27872 3 133 . 1 1 71 71 ASP H H 1 9.009 . . . . . . . . 70 D H . 27872 3 134 . 1 1 71 71 ASP N N 15 119.500 . . . . . . . . 70 D N . 27872 3 135 . 1 1 72 72 TYR H H 1 8.015 . . . . . . . . 71 Y H . 27872 3 136 . 1 1 72 72 TYR N N 15 122.078 . . . . . . . . 71 Y N . 27872 3 137 . 1 1 73 73 ILE H H 1 8.051 . . . . . . . . 72 I H . 27872 3 138 . 1 1 73 73 ILE N N 15 121.355 . . . . . . . . 72 I N . 27872 3 139 . 1 1 74 74 ASN H H 1 8.700 . . . . . . . . 73 N H . 27872 3 140 . 1 1 74 74 ASN N N 15 118.723 . . . . . . . . 73 N N . 27872 3 141 . 1 1 75 75 GLY H H 1 7.691 . . . . . . . . 74 G H . 27872 3 142 . 1 1 75 75 GLY N N 15 105.605 . . . . . . . . 74 G N . 27872 3 143 . 1 1 76 76 HIS H H 1 7.509 . . . . . . . . 75 H H . 27872 3 144 . 1 1 76 76 HIS N N 15 119.239 . . . . . . . . 75 H N . 27872 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_wt_AcpP_1.5eqFabB_CS _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode wt_AcpP_1.5eqFabB_CS _Assigned_chem_shift_list.Entry_ID 27872 _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' . . . 27872 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 . . 27872 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 4 4 ILE H H 1 8.517 . . . . . . . . 3 I H . 27872 4 2 . 1 1 4 4 ILE N N 15 121.983 . . . . . . . . 3 I N . 27872 4 3 . 1 1 5 5 GLU H H 1 8.483 . . . . . . . . 4 E H . 27872 4 4 . 1 1 5 5 GLU N N 15 119.124 . . . . . . . . 4 E N . 27872 4 5 . 1 1 6 6 GLU H H 1 7.714 . . . . . . . . 5 E H . 27872 4 6 . 1 1 6 6 GLU N N 15 118.008 . . . . . . . . 5 E N . 27872 4 7 . 1 1 7 7 ARG H H 1 8.222 . . . . . . . . 6 R H . 27872 4 8 . 1 1 7 7 ARG N N 15 120.486 . . . . . . . . 6 R N . 27872 4 9 . 1 1 8 8 VAL H H 1 8.775 . . . . . . . . 7 V H . 27872 4 10 . 1 1 8 8 VAL N N 15 119.640 . . . . . . . . 7 V N . 27872 4 11 . 1 1 9 9 LYS H H 1 8.096 . . . . . . . . 8 K H . 27872 4 12 . 1 1 9 9 LYS N N 15 117.570 . . . . . . . . 8 K N . 27872 4 13 . 1 1 10 10 LYS H H 1 8.127 . . . . . . . . 9 K H . 27872 4 14 . 1 1 10 10 LYS N N 15 121.050 . . . . . . . . 9 K N . 27872 4 15 . 1 1 11 11 ILE H H 1 7.464 . . . . . . . . 10 I H . 27872 4 16 . 1 1 11 11 ILE N N 15 119.704 . . . . . . . . 10 I N . 27872 4 17 . 1 1 12 12 ILE H H 1 8.117 . . . . . . . . 11 I H . 27872 4 18 . 1 1 12 12 ILE N N 15 119.373 . . . . . . . . 11 I N . 27872 4 19 . 1 1 13 13 GLY H H 1 8.317 . . . . . . . . 12 G H . 27872 4 20 . 1 1 13 13 GLY N N 15 105.757 . . . . . . . . 12 G N . 27872 4 21 . 1 1 14 14 GLU H H 1 8.055 . . . . . . . . 13 E H . 27872 4 22 . 1 1 14 14 GLU N N 15 120.612 . . . . . . . . 13 E N . 27872 4 23 . 1 1 15 15 GLN H H 1 8.237 . . . . . . . . 14 Q H . 27872 4 24 . 1 1 15 15 GLN N N 15 117.887 . . . . . . . . 14 Q N . 27872 4 25 . 1 1 16 16 LEU H H 1 7.823 . . . . . . . . 15 L H . 27872 4 26 . 1 1 16 16 LEU N N 15 113.063 . . . . . . . . 15 L N . 27872 4 27 . 1 1 17 17 GLY H H 1 7.631 . . . . . . . . 16 G H . 27872 4 28 . 1 1 17 17 GLY N N 15 110.365 . . . . . . . . 16 G N . 27872 4 29 . 1 1 18 18 VAL H H 1 7.780 . . . . . . . . 17 V H . 27872 4 30 . 1 1 18 18 VAL N N 15 115.181 . . . . . . . . 17 V N . 27872 4 31 . 1 1 19 19 LYS H H 1 8.423 . . . . . . . . 18 K H . 27872 4 32 . 1 1 19 19 LYS N N 15 123.608 . . . . . . . . 18 K N . 27872 4 33 . 1 1 20 20 GLN H H 1 8.654 . . . . . . . . 19 Q H . 27872 4 34 . 1 1 20 20 GLN N N 15 123.186 . . . . . . . . 19 Q N . 27872 4 35 . 1 1 21 21 GLU H H 1 9.258 . . . . . . . . 20 E H . 27872 4 36 . 1 1 21 21 GLU N N 15 117.087 . . . . . . . . 20 E N . 27872 4 37 . 1 1 22 22 GLU H H 1 7.748 . . . . . . . . 21 E H . 27872 4 38 . 1 1 22 22 GLU N N 15 117.393 . . . . . . . . 21 E N . 27872 4 39 . 1 1 23 23 VAL H H 1 7.392 . . . . . . . . 22 V H . 27872 4 40 . 1 1 23 23 VAL N N 15 123.020 . . . . . . . . 22 V N . 27872 4 41 . 1 1 24 24 THR H H 1 7.208 . . . . . . . . 23 T H . 27872 4 42 . 1 1 24 24 THR N N 15 116.060 . . . . . . . . 23 T N . 27872 4 43 . 1 1 25 25 ASN H H 1 8.459 . . . . . . . . 24 N H . 27872 4 44 . 1 1 25 25 ASN N N 15 119.212 . . . . . . . . 24 N N . 27872 4 45 . 1 1 26 26 ASN H H 1 7.962 . . . . . . . . 25 N H . 27872 4 46 . 1 1 26 26 ASN N N 15 112.350 . . . . . . . . 25 N N . 27872 4 47 . 1 1 27 27 ALA H H 1 7.182 . . . . . . . . 26 A H . 27872 4 48 . 1 1 27 27 ALA N N 15 123.421 . . . . . . . . 26 A N . 27872 4 49 . 1 1 28 28 SER H H 1 9.823 . . . . . . . . 27 S H . 27872 4 50 . 1 1 28 28 SER N N 15 117.643 . . . . . . . . 27 S N . 27872 4 51 . 1 1 29 29 PHE H H 1 7.427 . . . . . . . . 28 F H . 27872 4 52 . 1 1 29 29 PHE N N 15 126.082 . . . . . . . . 28 F N . 27872 4 53 . 1 1 30 30 VAL H H 1 8.631 . . . . . . . . 29 V H . 27872 4 54 . 1 1 30 30 VAL N N 15 117.476 . . . . . . . . 29 V N . 27872 4 55 . 1 1 31 31 GLU H H 1 8.176 . . . . . . . . 30 E H . 27872 4 56 . 1 1 31 31 GLU N N 15 117.227 . . . . . . . . 30 E N . 27872 4 57 . 1 1 32 32 ASP H H 1 7.679 . . . . . . . . 31 D H . 27872 4 58 . 1 1 32 32 ASP N N 15 114.174 . . . . . . . . 31 D N . 27872 4 59 . 1 1 33 33 LEU H H 1 7.135 . . . . . . . . 32 L H . 27872 4 60 . 1 1 33 33 LEU N N 15 115.853 . . . . . . . . 32 L N . 27872 4 61 . 1 1 34 34 GLY H H 1 7.186 . . . . . . . . 33 G H . 27872 4 62 . 1 1 34 34 GLY N N 15 107.147 . . . . . . . . 33 G N . 27872 4 63 . 1 1 35 35 ALA H H 1 8.379 . . . . . . . . 34 A H . 27872 4 64 . 1 1 35 35 ALA N N 15 123.435 . . . . . . . . 34 A N . 27872 4 65 . 1 1 36 36 ASP H H 1 9.107 . . . . . . . . 35 D H . 27872 4 66 . 1 1 36 36 ASP N N 15 122.340 . . . . . . . . 35 D N . 27872 4 67 . 1 1 37 37 SER H H 1 8.540 . . . . . . . . 36 S H . 27872 4 68 . 1 1 37 37 SER N N 15 112.579 . . . . . . . . 36 S N . 27872 4 69 . 1 1 38 38 LEU H H 1 7.764 . . . . . . . . 37 L H . 27872 4 70 . 1 1 38 38 LEU N N 15 123.904 . . . . . . . . 37 L N . 27872 4 71 . 1 1 39 39 ASP H H 1 8.042 . . . . . . . . 38 D H . 27872 4 72 . 1 1 39 39 ASP N N 15 119.224 . . . . . . . . 38 D N . 27872 4 73 . 1 1 40 40 THR H H 1 8.146 . . . . . . . . 39 T H . 27872 4 74 . 1 1 40 40 THR N N 15 112.203 . . . . . . . . 39 T N . 27872 4 75 . 1 1 41 41 VAL H H 1 7.081 . . . . . . . . 40 V H . 27872 4 76 . 1 1 41 41 VAL N N 15 121.677 . . . . . . . . 40 V N . 27872 4 77 . 1 1 42 42 GLU H H 1 7.684 . . . . . . . . 41 E H . 27872 4 78 . 1 1 42 42 GLU N N 15 119.806 . . . . . . . . 41 E N . 27872 4 79 . 1 1 43 43 LEU H H 1 8.440 . . . . . . . . 42 L H . 27872 4 80 . 1 1 43 43 LEU N N 15 121.900 . . . . . . . . 42 L N . 27872 4 81 . 1 1 44 44 VAL H H 1 7.754 . . . . . . . . 43 V H . 27872 4 82 . 1 1 44 44 VAL N N 15 119.455 . . . . . . . . 43 V N . 27872 4 83 . 1 1 45 45 MET H H 1 7.641 . . . . . . . . 44 M H . 27872 4 84 . 1 1 45 45 MET N N 15 117.926 . . . . . . . . 44 M N . 27872 4 85 . 1 1 46 46 ALA H H 1 8.117 . . . . . . . . 45 A H . 27872 4 86 . 1 1 46 46 ALA N N 15 121.942 . . . . . . . . 45 A N . 27872 4 87 . 1 1 47 47 LEU H H 1 8.255 . . . . . . . . 46 L H . 27872 4 88 . 1 1 47 47 LEU N N 15 120.940 . . . . . . . . 46 L N . 27872 4 89 . 1 1 48 48 GLU H H 1 8.467 . . . . . . . . 47 E H . 27872 4 90 . 1 1 48 48 GLU N N 15 120.086 . . . . . . . . 47 E N . 27872 4 91 . 1 1 49 49 GLU H H 1 7.748 . . . . . . . . 48 E H . 27872 4 92 . 1 1 49 49 GLU N N 15 117.393 . . . . . . . . 48 E N . 27872 4 93 . 1 1 50 50 GLU H H 1 7.823 . . . . . . . . 49 E H . 27872 4 94 . 1 1 50 50 GLU N N 15 120.166 . . . . . . . . 49 E N . 27872 4 95 . 1 1 51 51 PHE H H 1 7.623 . . . . . . . . 50 F H . 27872 4 96 . 1 1 51 51 PHE N N 15 112.116 . . . . . . . . 50 F N . 27872 4 97 . 1 1 52 52 ASP H H 1 7.719 . . . . . . . . 51 D H . 27872 4 98 . 1 1 52 52 ASP N N 15 122.895 . . . . . . . . 51 D N . 27872 4 99 . 1 1 53 53 THR H H 1 7.955 . . . . . . . . 52 T H . 27872 4 100 . 1 1 53 53 THR N N 15 112.888 . . . . . . . . 52 T N . 27872 4 101 . 1 1 54 54 GLU H H 1 7.967 . . . . . . . . 53 E H . 27872 4 102 . 1 1 54 54 GLU N N 15 123.015 . . . . . . . . 53 E N . 27872 4 103 . 1 1 55 55 ILE H H 1 10.278 . . . . . . . . 54 I H . 27872 4 104 . 1 1 55 55 ILE N N 15 129.804 . . . . . . . . 54 I N . 27872 4 105 . 1 1 57 57 ASP H H 1 8.771 . . . . . . . . 56 D H . 27872 4 106 . 1 1 57 57 ASP N N 15 125.661 . . . . . . . . 56 D N . 27872 4 107 . 1 1 58 58 GLU H H 1 9.183 . . . . . . . . 57 E H . 27872 4 108 . 1 1 58 58 GLU N N 15 116.923 . . . . . . . . 57 E N . 27872 4 109 . 1 1 59 59 GLU H H 1 7.079 . . . . . . . . 58 E H . 27872 4 110 . 1 1 59 59 GLU N N 15 116.497 . . . . . . . . 58 E N . 27872 4 111 . 1 1 60 60 ALA H H 1 8.130 . . . . . . . . 59 A H . 27872 4 112 . 1 1 60 60 ALA N N 15 123.634 . . . . . . . . 59 A N . 27872 4 113 . 1 1 61 61 GLU H H 1 7.423 . . . . . . . . 60 E H . 27872 4 114 . 1 1 61 61 GLU N N 15 113.382 . . . . . . . . 60 E N . 27872 4 115 . 1 1 62 62 LYS H H 1 6.915 . . . . . . . . 61 K H . 27872 4 116 . 1 1 62 62 LYS N N 15 114.686 . . . . . . . . 61 K N . 27872 4 117 . 1 1 63 63 ILE H H 1 7.479 . . . . . . . . 62 I H . 27872 4 118 . 1 1 63 63 ILE N N 15 122.957 . . . . . . . . 62 I N . 27872 4 119 . 1 1 64 64 THR H H 1 7.765 . . . . . . . . 63 T H . 27872 4 120 . 1 1 64 64 THR N N 15 112.627 . . . . . . . . 63 T N . 27872 4 121 . 1 1 65 65 THR H H 1 7.020 . . . . . . . . 64 T H . 27872 4 122 . 1 1 65 65 THR N N 15 111.121 . . . . . . . . 64 T N . 27872 4 123 . 1 1 66 66 VAL H H 1 7.891 . . . . . . . . 65 V H . 27872 4 124 . 1 1 66 66 VAL N N 15 121.846 . . . . . . . . 65 V N . 27872 4 125 . 1 1 67 67 GLN H H 1 8.466 . . . . . . . . 66 Q H . 27872 4 126 . 1 1 67 67 GLN N N 15 118.355 . . . . . . . . 66 Q N . 27872 4 127 . 1 1 68 68 ALA H H 1 7.554 . . . . . . . . 67 A H . 27872 4 128 . 1 1 68 68 ALA N N 15 119.884 . . . . . . . . 67 A N . 27872 4 129 . 1 1 69 69 ALA H H 1 7.773 . . . . . . . . 68 A H . 27872 4 130 . 1 1 69 69 ALA N N 15 122.723 . . . . . . . . 68 A N . 27872 4 131 . 1 1 70 70 ILE H H 1 7.958 . . . . . . . . 69 I H . 27872 4 132 . 1 1 70 70 ILE N N 15 119.484 . . . . . . . . 69 I N . 27872 4 133 . 1 1 71 71 ASP H H 1 9.016 . . . . . . . . 70 D H . 27872 4 134 . 1 1 71 71 ASP N N 15 119.490 . . . . . . . . 70 D N . 27872 4 135 . 1 1 72 72 TYR H H 1 8.013 . . . . . . . . 71 Y H . 27872 4 136 . 1 1 72 72 TYR N N 15 122.036 . . . . . . . . 71 Y N . 27872 4 137 . 1 1 73 73 ILE H H 1 8.048 . . . . . . . . 72 I H . 27872 4 138 . 1 1 73 73 ILE N N 15 121.349 . . . . . . . . 72 I N . 27872 4 139 . 1 1 74 74 ASN H H 1 8.701 . . . . . . . . 73 N H . 27872 4 140 . 1 1 74 74 ASN N N 15 118.715 . . . . . . . . 73 N N . 27872 4 141 . 1 1 75 75 GLY H H 1 7.688 . . . . . . . . 74 G H . 27872 4 142 . 1 1 75 75 GLY N N 15 105.609 . . . . . . . . 74 G N . 27872 4 143 . 1 1 76 76 HIS H H 1 7.509 . . . . . . . . 75 H H . 27872 4 144 . 1 1 76 76 HIS N N 15 119.247 . . . . . . . . 75 H N . 27872 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_wt_AcpP_2.0eqFabB_CS _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode wt_AcpP_2.0eqFabB_CS _Assigned_chem_shift_list.Entry_ID 27872 _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' . . . 27872 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 . . 27872 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 4 4 ILE H H 1 8.520 . . . . . . . . 3 I H . 27872 5 2 . 1 1 4 4 ILE N N 15 121.974 . . . . . . . . 3 I N . 27872 5 3 . 1 1 5 5 GLU H H 1 8.485 . . . . . . . . 4 E H . 27872 5 4 . 1 1 5 5 GLU N N 15 119.129 . . . . . . . . 4 E N . 27872 5 5 . 1 1 6 6 GLU H H 1 7.716 . . . . . . . . 5 E H . 27872 5 6 . 1 1 6 6 GLU N N 15 118.010 . . . . . . . . 5 E N . 27872 5 7 . 1 1 7 7 ARG H H 1 8.224 . . . . . . . . 6 R H . 27872 5 8 . 1 1 7 7 ARG N N 15 120.485 . . . . . . . . 6 R N . 27872 5 9 . 1 1 8 8 VAL H H 1 8.778 . . . . . . . . 7 V H . 27872 5 10 . 1 1 8 8 VAL N N 15 119.644 . . . . . . . . 7 V N . 27872 5 11 . 1 1 9 9 LYS H H 1 8.098 . . . . . . . . 8 K H . 27872 5 12 . 1 1 9 9 LYS N N 15 117.578 . . . . . . . . 8 K N . 27872 5 13 . 1 1 10 10 LYS H H 1 8.129 . . . . . . . . 9 K H . 27872 5 14 . 1 1 10 10 LYS N N 15 121.050 . . . . . . . . 9 K N . 27872 5 15 . 1 1 11 11 ILE H H 1 7.466 . . . . . . . . 10 I H . 27872 5 16 . 1 1 11 11 ILE N N 15 119.684 . . . . . . . . 10 I N . 27872 5 17 . 1 1 12 12 ILE H H 1 8.114 . . . . . . . . 11 I H . 27872 5 18 . 1 1 12 12 ILE N N 15 119.370 . . . . . . . . 11 I N . 27872 5 19 . 1 1 13 13 GLY H H 1 8.320 . . . . . . . . 12 G H . 27872 5 20 . 1 1 13 13 GLY N N 15 105.767 . . . . . . . . 12 G N . 27872 5 21 . 1 1 14 14 GLU H H 1 8.057 . . . . . . . . 13 E H . 27872 5 22 . 1 1 14 14 GLU N N 15 120.611 . . . . . . . . 13 E N . 27872 5 23 . 1 1 15 15 GLN H H 1 8.236 . . . . . . . . 14 Q H . 27872 5 24 . 1 1 15 15 GLN N N 15 117.881 . . . . . . . . 14 Q N . 27872 5 25 . 1 1 16 16 LEU H H 1 7.818 . . . . . . . . 15 L H . 27872 5 26 . 1 1 16 16 LEU N N 15 112.978 . . . . . . . . 15 L N . 27872 5 27 . 1 1 17 17 GLY H H 1 7.630 . . . . . . . . 16 G H . 27872 5 28 . 1 1 17 17 GLY N N 15 110.362 . . . . . . . . 16 G N . 27872 5 29 . 1 1 18 18 VAL H H 1 7.786 . . . . . . . . 17 V H . 27872 5 30 . 1 1 18 18 VAL N N 15 115.190 . . . . . . . . 17 V N . 27872 5 31 . 1 1 19 19 LYS H H 1 8.427 . . . . . . . . 18 K H . 27872 5 32 . 1 1 19 19 LYS N N 15 123.619 . . . . . . . . 18 K N . 27872 5 33 . 1 1 20 20 GLN H H 1 8.656 . . . . . . . . 19 Q H . 27872 5 34 . 1 1 20 20 GLN N N 15 123.176 . . . . . . . . 19 Q N . 27872 5 35 . 1 1 21 21 GLU H H 1 9.260 . . . . . . . . 20 E H . 27872 5 36 . 1 1 21 21 GLU N N 15 117.093 . . . . . . . . 20 E N . 27872 5 37 . 1 1 22 22 GLU H H 1 7.748 . . . . . . . . 21 E H . 27872 5 38 . 1 1 22 22 GLU N N 15 117.424 . . . . . . . . 21 E N . 27872 5 39 . 1 1 23 23 VAL H H 1 7.394 . . . . . . . . 22 V H . 27872 5 40 . 1 1 23 23 VAL N N 15 123.029 . . . . . . . . 22 V N . 27872 5 41 . 1 1 24 24 THR H H 1 7.213 . . . . . . . . 23 T H . 27872 5 42 . 1 1 24 24 THR N N 15 116.062 . . . . . . . . 23 T N . 27872 5 43 . 1 1 25 25 ASN H H 1 8.460 . . . . . . . . 24 N H . 27872 5 44 . 1 1 25 25 ASN N N 15 119.222 . . . . . . . . 24 N N . 27872 5 45 . 1 1 26 26 ASN H H 1 7.963 . . . . . . . . 25 N H . 27872 5 46 . 1 1 26 26 ASN N N 15 112.375 . . . . . . . . 25 N N . 27872 5 47 . 1 1 27 27 ALA H H 1 7.187 . . . . . . . . 26 A H . 27872 5 48 . 1 1 27 27 ALA N N 15 123.419 . . . . . . . . 26 A N . 27872 5 49 . 1 1 28 28 SER H H 1 9.828 . . . . . . . . 27 S H . 27872 5 50 . 1 1 28 28 SER N N 15 117.669 . . . . . . . . 27 S N . 27872 5 51 . 1 1 29 29 PHE H H 1 7.431 . . . . . . . . 28 F H . 27872 5 52 . 1 1 29 29 PHE N N 15 126.135 . . . . . . . . 28 F N . 27872 5 53 . 1 1 30 30 VAL H H 1 8.632 . . . . . . . . 29 V H . 27872 5 54 . 1 1 30 30 VAL N N 15 117.509 . . . . . . . . 29 V N . 27872 5 55 . 1 1 31 31 GLU H H 1 8.180 . . . . . . . . 30 E H . 27872 5 56 . 1 1 31 31 GLU N N 15 117.230 . . . . . . . . 30 E N . 27872 5 57 . 1 1 32 32 ASP H H 1 7.686 . . . . . . . . 31 D H . 27872 5 58 . 1 1 32 32 ASP N N 15 114.125 . . . . . . . . 31 D N . 27872 5 59 . 1 1 33 33 LEU H H 1 7.135 . . . . . . . . 32 L H . 27872 5 60 . 1 1 33 33 LEU N N 15 115.829 . . . . . . . . 32 L N . 27872 5 61 . 1 1 34 34 GLY H H 1 7.197 . . . . . . . . 33 G H . 27872 5 62 . 1 1 34 34 GLY N N 15 107.142 . . . . . . . . 33 G N . 27872 5 63 . 1 1 35 35 ALA H H 1 8.386 . . . . . . . . 34 A H . 27872 5 64 . 1 1 35 35 ALA N N 15 123.451 . . . . . . . . 34 A N . 27872 5 65 . 1 1 36 36 ASP H H 1 9.102 . . . . . . . . 35 D H . 27872 5 66 . 1 1 36 36 ASP N N 15 122.221 . . . . . . . . 35 D N . 27872 5 67 . 1 1 37 37 SER H H 1 8.545 . . . . . . . . 36 S H . 27872 5 68 . 1 1 37 37 SER N N 15 112.497 . . . . . . . . 36 S N . 27872 5 69 . 1 1 38 38 LEU H H 1 7.747 . . . . . . . . 37 L H . 27872 5 70 . 1 1 38 38 LEU N N 15 123.882 . . . . . . . . 37 L N . 27872 5 71 . 1 1 39 39 ASP H H 1 8.026 . . . . . . . . 38 D H . 27872 5 72 . 1 1 39 39 ASP N N 15 119.120 . . . . . . . . 38 D N . 27872 5 73 . 1 1 40 40 THR H H 1 8.155 . . . . . . . . 39 T H . 27872 5 74 . 1 1 40 40 THR N N 15 112.193 . . . . . . . . 39 T N . 27872 5 75 . 1 1 41 41 VAL H H 1 7.083 . . . . . . . . 40 V H . 27872 5 76 . 1 1 41 41 VAL N N 15 121.673 . . . . . . . . 40 V N . 27872 5 77 . 1 1 42 42 GLU H H 1 7.690 . . . . . . . . 41 E H . 27872 5 78 . 1 1 42 42 GLU N N 15 119.791 . . . . . . . . 41 E N . 27872 5 79 . 1 1 43 43 LEU H H 1 8.457 . . . . . . . . 42 L H . 27872 5 80 . 1 1 43 43 LEU N N 15 121.899 . . . . . . . . 42 L N . 27872 5 81 . 1 1 44 44 VAL H H 1 7.749 . . . . . . . . 43 V H . 27872 5 82 . 1 1 44 44 VAL N N 15 119.445 . . . . . . . . 43 V N . 27872 5 83 . 1 1 45 45 MET H H 1 7.646 . . . . . . . . 44 M H . 27872 5 84 . 1 1 45 45 MET N N 15 117.963 . . . . . . . . 44 M N . 27872 5 85 . 1 1 46 46 ALA H H 1 8.128 . . . . . . . . 45 A H . 27872 5 86 . 1 1 46 46 ALA N N 15 121.948 . . . . . . . . 45 A N . 27872 5 87 . 1 1 47 47 LEU H H 1 8.259 . . . . . . . . 46 L H . 27872 5 88 . 1 1 47 47 LEU N N 15 120.927 . . . . . . . . 46 L N . 27872 5 89 . 1 1 48 48 GLU H H 1 8.463 . . . . . . . . 47 E H . 27872 5 90 . 1 1 48 48 GLU N N 15 120.041 . . . . . . . . 47 E N . 27872 5 91 . 1 1 49 49 GLU H H 1 7.748 . . . . . . . . 48 E H . 27872 5 92 . 1 1 49 49 GLU N N 15 117.424 . . . . . . . . 48 E N . 27872 5 93 . 1 1 50 50 GLU H H 1 7.827 . . . . . . . . 49 E H . 27872 5 94 . 1 1 50 50 GLU N N 15 120.170 . . . . . . . . 49 E N . 27872 5 95 . 1 1 51 51 PHE H H 1 7.625 . . . . . . . . 50 F H . 27872 5 96 . 1 1 51 51 PHE N N 15 112.126 . . . . . . . . 50 F N . 27872 5 97 . 1 1 52 52 ASP H H 1 7.722 . . . . . . . . 51 D H . 27872 5 98 . 1 1 52 52 ASP N N 15 122.894 . . . . . . . . 51 D N . 27872 5 99 . 1 1 53 53 THR H H 1 7.963 . . . . . . . . 52 T H . 27872 5 100 . 1 1 53 53 THR N N 15 112.907 . . . . . . . . 52 T N . 27872 5 101 . 1 1 54 54 GLU H H 1 7.969 . . . . . . . . 53 E H . 27872 5 102 . 1 1 54 54 GLU N N 15 123.004 . . . . . . . . 53 E N . 27872 5 103 . 1 1 55 55 ILE H H 1 10.284 . . . . . . . . 54 I H . 27872 5 104 . 1 1 55 55 ILE N N 15 129.843 . . . . . . . . 54 I N . 27872 5 105 . 1 1 57 57 ASP H H 1 8.772 . . . . . . . . 56 D H . 27872 5 106 . 1 1 57 57 ASP N N 15 125.632 . . . . . . . . 56 D N . 27872 5 107 . 1 1 58 58 GLU H H 1 9.191 . . . . . . . . 57 E H . 27872 5 108 . 1 1 58 58 GLU N N 15 116.945 . . . . . . . . 57 E N . 27872 5 109 . 1 1 59 59 GLU H H 1 7.082 . . . . . . . . 58 E H . 27872 5 110 . 1 1 59 59 GLU N N 15 116.508 . . . . . . . . 58 E N . 27872 5 111 . 1 1 60 60 ALA H H 1 8.143 . . . . . . . . 59 A H . 27872 5 112 . 1 1 60 60 ALA N N 15 123.680 . . . . . . . . 59 A N . 27872 5 113 . 1 1 61 61 GLU H H 1 7.426 . . . . . . . . 60 E H . 27872 5 114 . 1 1 61 61 GLU N N 15 113.445 . . . . . . . . 60 E N . 27872 5 115 . 1 1 62 62 LYS H H 1 6.920 . . . . . . . . 61 K H . 27872 5 116 . 1 1 62 62 LYS N N 15 114.699 . . . . . . . . 61 K N . 27872 5 117 . 1 1 63 63 ILE H H 1 7.482 . . . . . . . . 62 I H . 27872 5 118 . 1 1 63 63 ILE N N 15 122.933 . . . . . . . . 62 I N . 27872 5 119 . 1 1 64 64 THR H H 1 7.750 . . . . . . . . 63 T H . 27872 5 120 . 1 1 64 64 THR N N 15 112.606 . . . . . . . . 63 T N . 27872 5 121 . 1 1 65 65 THR H H 1 7.016 . . . . . . . . 64 T H . 27872 5 122 . 1 1 65 65 THR N N 15 111.133 . . . . . . . . 64 T N . 27872 5 123 . 1 1 66 66 VAL H H 1 7.898 . . . . . . . . 65 V H . 27872 5 124 . 1 1 66 66 VAL N N 15 121.838 . . . . . . . . 65 V N . 27872 5 125 . 1 1 67 67 GLN H H 1 8.460 . . . . . . . . 66 Q H . 27872 5 126 . 1 1 67 67 GLN N N 15 118.348 . . . . . . . . 66 Q N . 27872 5 127 . 1 1 68 68 ALA H H 1 7.546 . . . . . . . . 67 A H . 27872 5 128 . 1 1 68 68 ALA N N 15 119.907 . . . . . . . . 67 A N . 27872 5 129 . 1 1 69 69 ALA H H 1 7.771 . . . . . . . . 68 A H . 27872 5 130 . 1 1 69 69 ALA N N 15 122.657 . . . . . . . . 68 A N . 27872 5 131 . 1 1 70 70 ILE H H 1 7.959 . . . . . . . . 69 I H . 27872 5 132 . 1 1 70 70 ILE N N 15 119.472 . . . . . . . . 69 I N . 27872 5 133 . 1 1 71 71 ASP H H 1 9.019 . . . . . . . . 70 D H . 27872 5 134 . 1 1 71 71 ASP N N 15 119.476 . . . . . . . . 70 D N . 27872 5 135 . 1 1 72 72 TYR H H 1 8.015 . . . . . . . . 71 Y H . 27872 5 136 . 1 1 72 72 TYR N N 15 122.010 . . . . . . . . 71 Y N . 27872 5 137 . 1 1 73 73 ILE H H 1 8.049 . . . . . . . . 72 I H . 27872 5 138 . 1 1 73 73 ILE N N 15 121.349 . . . . . . . . 72 I N . 27872 5 139 . 1 1 74 74 ASN H H 1 8.703 . . . . . . . . 73 N H . 27872 5 140 . 1 1 74 74 ASN N N 15 118.715 . . . . . . . . 73 N N . 27872 5 141 . 1 1 75 75 GLY H H 1 7.689 . . . . . . . . 74 G H . 27872 5 142 . 1 1 75 75 GLY N N 15 105.616 . . . . . . . . 74 G N . 27872 5 143 . 1 1 76 76 HIS H H 1 7.512 . . . . . . . . 75 H H . 27872 5 144 . 1 1 76 76 HIS N N 15 119.241 . . . . . . . . 75 H N . 27872 5 stop_ save_