################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50700 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '2D 1H-15N HSQC' _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 $chem_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 ; NMR shifts were derived from previous experiments, utilizing both the entries BMRB 3 of the E. coli AcpP and BMRB 27872 which describes the chemical shifts of another C8 AcpP with a partner protein. ; _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 C10-AcpP FabA titration zero point' . . . 50700 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 3 $software_3 . . 50700 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 2 2 ILE H H 1 8.495 . . . . . . . . 3 I H . 50700 1 2 . 1 . 1 2 2 ILE N N 15 121.464 . . . . . . . . 3 I N . 50700 1 3 . 1 . 1 3 3 GLU H H 1 8.542 . . . . . . . . 4 E H . 50700 1 4 . 1 . 1 3 3 GLU N N 15 118.749 . . . . . . . . 4 E N . 50700 1 5 . 1 . 1 4 4 GLU H H 1 7.795 . . . . . . . . 5 E H . 50700 1 6 . 1 . 1 4 4 GLU N N 15 117.452 . . . . . . . . 5 E N . 50700 1 7 . 1 . 1 5 5 ARG H H 1 8.297 . . . . . . . . 6 R H . 50700 1 8 . 1 . 1 5 5 ARG N N 15 119.935 . . . . . . . . 6 R N . 50700 1 9 . 1 . 1 6 6 VAL H H 1 8.868 . . . . . . . . 7 V H . 50700 1 10 . 1 . 1 6 6 VAL N N 15 119.046 . . . . . . . . 7 V N . 50700 1 11 . 1 . 1 7 7 LYS H H 1 8.166 . . . . . . . . 8 K H . 50700 1 12 . 1 . 1 7 7 LYS N N 15 117.073 . . . . . . . . 8 K N . 50700 1 13 . 1 . 1 8 8 LYS H H 1 8.248 . . . . . . . . 9 K H . 50700 1 14 . 1 . 1 8 8 LYS N N 15 120.269 . . . . . . . . 9 K N . 50700 1 15 . 1 . 1 9 9 ILE H H 1 7.577 . . . . . . . . 10 I H . 50700 1 16 . 1 . 1 9 9 ILE N N 15 119.342 . . . . . . . . 10 I N . 50700 1 17 . 1 . 1 10 10 ILE H H 1 8.302 . . . . . . . . 11 I H . 50700 1 18 . 1 . 1 10 10 ILE N N 15 118.825 . . . . . . . . 11 I N . 50700 1 19 . 1 . 1 11 11 GLY H H 1 8.409 . . . . . . . . 12 G H . 50700 1 20 . 1 . 1 11 11 GLY N N 15 105.229 . . . . . . . . 12 G N . 50700 1 21 . 1 . 1 12 12 GLU H H 1 8.129 . . . . . . . . 13 E H . 50700 1 22 . 1 . 1 12 12 GLU N N 15 120.057 . . . . . . . . 13 E N . 50700 1 23 . 1 . 1 13 13 GLN H H 1 8.393 . . . . . . . . 14 Q H . 50700 1 24 . 1 . 1 13 13 GLN N N 15 117.301 . . . . . . . . 14 Q N . 50700 1 25 . 1 . 1 14 14 LEU H H 1 8.067 . . . . . . . . 15 L H . 50700 1 26 . 1 . 1 14 14 LEU N N 15 113.364 . . . . . . . . 15 L N . 50700 1 27 . 1 . 1 15 15 GLY H H 1 7.748 . . . . . . . . 16 G H . 50700 1 28 . 1 . 1 15 15 GLY N N 15 109.812 . . . . . . . . 16 G N . 50700 1 29 . 1 . 1 16 16 VAL H H 1 7.831 . . . . . . . . 17 V H . 50700 1 30 . 1 . 1 16 16 VAL N N 15 114.519 . . . . . . . . 17 V N . 50700 1 31 . 1 . 1 17 17 LYS H H 1 8.496 . . . . . . . . 18 K H . 50700 1 32 . 1 . 1 17 17 LYS N N 15 123.08 . . . . . . . . 18 K N . 50700 1 33 . 1 . 1 18 18 GLN H H 1 8.76 . . . . . . . . 19 Q H . 50700 1 34 . 1 . 1 18 18 GLN N N 15 122.896 . . . . . . . . 19 Q N . 50700 1 35 . 1 . 1 19 19 GLU H H 1 9.372 . . . . . . . . 20 E H . 50700 1 36 . 1 . 1 19 19 GLU N N 15 116.515 . . . . . . . . 20 E N . 50700 1 37 . 1 . 1 20 20 GLU H H 1 7.826 . . . . . . . . 21 E H . 50700 1 38 . 1 . 1 20 20 GLU N N 15 116.878 . . . . . . . . 21 E N . 50700 1 39 . 1 . 1 21 21 VAL H H 1 7.479 . . . . . . . . 22 V H . 50700 1 40 . 1 . 1 21 21 VAL N N 15 122.337 . . . . . . . . 22 V N . 50700 1 41 . 1 . 1 22 22 THR H H 1 7.253 . . . . . . . . 23 T H . 50700 1 42 . 1 . 1 22 22 THR N N 15 115.408 . . . . . . . . 23 T N . 50700 1 43 . 1 . 1 23 23 ASN H H 1 8.542 . . . . . . . . 24 N H . 50700 1 44 . 1 . 1 23 23 ASN N N 15 118.749 . . . . . . . . 24 N N . 50700 1 45 . 1 . 1 24 24 ASN H H 1 8.045 . . . . . . . . 25 N H . 50700 1 46 . 1 . 1 24 24 ASN N N 15 111.875 . . . . . . . . 25 N N . 50700 1 47 . 1 . 1 25 25 ALA H H 1 7.24 . . . . . . . . 26 A H . 50700 1 48 . 1 . 1 25 25 ALA N N 15 122.891 . . . . . . . . 26 A N . 50700 1 49 . 1 . 1 26 26 SER H H 1 9.866 . . . . . . . . 27 S H . 50700 1 50 . 1 . 1 26 26 SER N N 15 116.837 . . . . . . . . 27 S N . 50700 1 51 . 1 . 1 27 27 PHE H H 1 7.501 . . . . . . . . 28 F H . 50700 1 52 . 1 . 1 27 27 PHE N N 15 124.759 . . . . . . . . 28 F N . 50700 1 53 . 1 . 1 28 28 VAL H H 1 8.707 . . . . . . . . 29 V H . 50700 1 54 . 1 . 1 28 28 VAL N N 15 116.514 . . . . . . . . 29 V N . 50700 1 55 . 1 . 1 29 29 GLU H H 1 8.264 . . . . . . . . 30 E H . 50700 1 56 . 1 . 1 29 29 GLU N N 15 116.808 . . . . . . . . 30 E N . 50700 1 57 . 1 . 1 30 30 ASP H H 1 7.717 . . . . . . . . 31 D H . 50700 1 58 . 1 . 1 30 30 ASP N N 15 113.924 . . . . . . . . 31 D N . 50700 1 59 . 1 . 1 31 31 LEU H H 1 7.318 . . . . . . . . 32 L H . 50700 1 60 . 1 . 1 31 31 LEU N N 15 115.295 . . . . . . . . 32 L N . 50700 1 61 . 1 . 1 32 32 GLY H H 1 7.165 . . . . . . . . 33 G H . 50700 1 62 . 1 . 1 32 32 GLY N N 15 106.34 . . . . . . . . 33 G N . 50700 1 63 . 1 . 1 33 33 ALA H H 1 8.392 . . . . . . . . 34 A H . 50700 1 64 . 1 . 1 33 33 ALA N N 15 122.443 . . . . . . . . 34 A N . 50700 1 65 . 1 . 1 34 34 ASP H H 1 9.259 . . . . . . . . 35 D H . 50700 1 66 . 1 . 1 34 34 ASP N N 15 123.196 . . . . . . . . 35 D N . 50700 1 67 . 1 . 1 35 35 SER H H 1 8.643 . . . . . . . . 36 S H . 50700 1 68 . 1 . 1 35 35 SER N N 15 113.41 . . . . . . . . 36 S N . 50700 1 69 . 1 . 1 36 36 LEU H H 1 8.14 . . . . . . . . 37 L H . 50700 1 70 . 1 . 1 36 36 LEU N N 15 123.745 . . . . . . . . 37 L N . 50700 1 71 . 1 . 1 37 37 ASP H H 1 8.314 . . . . . . . . 38 D H . 50700 1 72 . 1 . 1 37 37 ASP N N 15 119.6 . . . . . . . . 38 D N . 50700 1 73 . 1 . 1 38 38 THR H H 1 8.086 . . . . . . . . 39 T H . 50700 1 74 . 1 . 1 38 38 THR N N 15 111.412 . . . . . . . . 39 T N . 50700 1 75 . 1 . 1 39 39 VAL H H 1 7.196 . . . . . . . . 40 V H . 50700 1 76 . 1 . 1 39 39 VAL N N 15 121.015 . . . . . . . . 40 V N . 50700 1 77 . 1 . 1 40 40 GLU H H 1 7.708 . . . . . . . . 41 E H . 50700 1 78 . 1 . 1 40 40 GLU N N 15 119.277 . . . . . . . . 41 E N . 50700 1 79 . 1 . 1 41 41 LEU H H 1 8.292 . . . . . . . . 42 L H . 50700 1 80 . 1 . 1 41 41 LEU N N 15 121.244 . . . . . . . . 42 L N . 50700 1 81 . 1 . 1 42 42 VAL H H 1 7.887 . . . . . . . . 43 V H . 50700 1 82 . 1 . 1 42 42 VAL N N 15 119.086 . . . . . . . . 43 V N . 50700 1 83 . 1 . 1 43 43 MET H H 1 7.727 . . . . . . . . 44 M H . 50700 1 84 . 1 . 1 43 43 MET N N 15 116.796 . . . . . . . . 44 M N . 50700 1 85 . 1 . 1 44 44 ALA H H 1 8.074 . . . . . . . . 45 A H . 50700 1 86 . 1 . 1 44 44 ALA N N 15 121.217 . . . . . . . . 45 A N . 50700 1 87 . 1 . 1 45 45 LEU H H 1 8.313 . . . . . . . . 46 L H . 50700 1 88 . 1 . 1 45 45 LEU N N 15 120.4 . . . . . . . . 46 L N . 50700 1 89 . 1 . 1 46 46 GLU H H 1 8.723 . . . . . . . . 47 E H . 50700 1 90 . 1 . 1 46 46 GLU N N 15 119.985 . . . . . . . . 47 E N . 50700 1 91 . 1 . 1 47 47 GLU H H 1 7.826 . . . . . . . . 48 E H . 50700 1 92 . 1 . 1 47 47 GLU N N 15 116.878 . . . . . . . . 48 E N . 50700 1 93 . 1 . 1 48 48 GLU H H 1 7.916 . . . . . . . . 49 E H . 50700 1 94 . 1 . 1 48 48 GLU N N 15 119.668 . . . . . . . . 49 E N . 50700 1 95 . 1 . 1 49 49 PHE H H 1 7.682 . . . . . . . . 50 F H . 50700 1 96 . 1 . 1 49 49 PHE N N 15 111.868 . . . . . . . . 50 F N . 50700 1 97 . 1 . 1 50 50 ASP H H 1 7.834 . . . . . . . . 51 D H . 50700 1 98 . 1 . 1 50 50 ASP N N 15 122.335 . . . . . . . . 51 D N . 50700 1 99 . 1 . 1 51 51 THR H H 1 7.98 . . . . . . . . 52 T H . 50700 1 100 . 1 . 1 51 51 THR N N 15 112.08 . . . . . . . . 52 T N . 50700 1 101 . 1 . 1 52 52 GLU H H 1 8.09 . . . . . . . . 53 E H . 50700 1 102 . 1 . 1 52 52 GLU N N 15 122.21 . . . . . . . . 53 E N . 50700 1 103 . 1 . 1 53 53 ILE H H 1 10.05 . . . . . . . . 54 I H . 50700 1 104 . 1 . 1 53 53 ILE N N 15 127.841 . . . . . . . . 54 I N . 50700 1 105 . 1 . 1 55 55 ASP H H 1 8.89 . . . . . . . . 56 D H . 50700 1 106 . 1 . 1 55 55 ASP N N 15 125.59 . . . . . . . . 56 D N . 50700 1 107 . 1 . 1 56 56 GLU H H 1 9.205 . . . . . . . . 57 E H . 50700 1 108 . 1 . 1 56 56 GLU N N 15 116.025 . . . . . . . . 57 E N . 50700 1 109 . 1 . 1 57 57 GLU H H 1 7.144 . . . . . . . . 58 E H . 50700 1 110 . 1 . 1 57 57 GLU N N 15 115.909 . . . . . . . . 58 E N . 50700 1 111 . 1 . 1 58 58 ALA H H 1 8.066 . . . . . . . . 59 A H . 50700 1 112 . 1 . 1 58 58 ALA N N 15 122.969 . . . . . . . . 59 A N . 50700 1 113 . 1 . 1 59 59 GLU H H 1 7.482 . . . . . . . . 60 E H . 50700 1 114 . 1 . 1 59 59 GLU N N 15 111.587 . . . . . . . . 60 E N . 50700 1 115 . 1 . 1 60 60 LYS H H 1 6.959 . . . . . . . . 61 K H . 50700 1 116 . 1 . 1 60 60 LYS N N 15 114.128 . . . . . . . . 61 K N . 50700 1 117 . 1 . 1 61 61 ILE H H 1 7.588 . . . . . . . . 62 I H . 50700 1 118 . 1 . 1 61 61 ILE N N 15 122.924 . . . . . . . . 62 I N . 50700 1 119 . 1 . 1 62 62 THR H H 1 7.98 . . . . . . . . 63 T H . 50700 1 120 . 1 . 1 62 62 THR N N 15 112.08 . . . . . . . . 63 T N . 50700 1 121 . 1 . 1 63 63 THR H H 1 7.192 . . . . . . . . 64 T H . 50700 1 122 . 1 . 1 63 63 THR N N 15 110.027 . . . . . . . . 64 T N . 50700 1 123 . 1 . 1 64 64 VAL H H 1 7.903 . . . . . . . . 65 V H . 50700 1 124 . 1 . 1 64 64 VAL N N 15 121.339 . . . . . . . . 65 V N . 50700 1 125 . 1 . 1 65 65 GLN H H 1 8.682 . . . . . . . . 66 Q H . 50700 1 126 . 1 . 1 65 65 GLN N N 15 117.93 . . . . . . . . 66 Q N . 50700 1 127 . 1 . 1 66 66 ALA H H 1 7.708 . . . . . . . . 67 A H . 50700 1 128 . 1 . 1 66 66 ALA N N 15 119.277 . . . . . . . . 67 A N . 50700 1 129 . 1 . 1 67 67 ALA H H 1 7.907 . . . . . . . . 68 A H . 50700 1 130 . 1 . 1 67 67 ALA N N 15 122.98 . . . . . . . . 68 A N . 50700 1 131 . 1 . 1 68 68 ILE H H 1 8.09 . . . . . . . . 69 I H . 50700 1 132 . 1 . 1 68 68 ILE N N 15 119.221 . . . . . . . . 69 I N . 50700 1 133 . 1 . 1 69 69 ASP H H 1 9.058 . . . . . . . . 70 D H . 50700 1 134 . 1 . 1 69 69 ASP N N 15 119.105 . . . . . . . . 70 D N . 50700 1 135 . 1 . 1 70 70 TYR H H 1 8.123 . . . . . . . . 71 Y H . 50700 1 136 . 1 . 1 70 70 TYR N N 15 121.783 . . . . . . . . 71 Y N . 50700 1 137 . 1 . 1 71 71 ILE H H 1 8.134 . . . . . . . . 72 I H . 50700 1 138 . 1 . 1 71 71 ILE N N 15 120.692 . . . . . . . . 72 I N . 50700 1 139 . 1 . 1 72 72 ASN H H 1 8.801 . . . . . . . . 73 N H . 50700 1 140 . 1 . 1 72 72 ASN N N 15 118.155 . . . . . . . . 73 N N . 50700 1 141 . 1 . 1 73 73 GLY H H 1 7.781 . . . . . . . . 74 G H . 50700 1 142 . 1 . 1 73 73 GLY N N 15 104.699 . . . . . . . . 74 G N . 50700 1 143 . 1 . 1 74 74 HIS H H 1 7.588 . . . . . . . . 75 H H . 50700 1 144 . 1 . 1 74 74 HIS N N 15 118.288 . . . . . . . . 75 H N . 50700 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_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50700 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name '2D 1H-15N HSQC' _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 $chem_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 ; NMR shifts were derived from previous experiments, utilizing both the entries BMRB 3 of the E. coli AcpP and BMRB 27872 which describes the chemical shifts of another C8 AcpP with a partner protein. ; _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 C10-AcpP FabA titration saturated' . . . 50700 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 3 $software_3 . . 50700 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 2 2 ILE H H 1 8.502 . . . . . . . . 3 I H . 50700 2 2 . 1 . 1 2 2 ILE N N 15 121.308 . . . . . . . . 3 I N . 50700 2 3 . 1 . 1 3 3 GLU H H 1 8.54 . . . . . . . . 4 E H . 50700 2 4 . 1 . 1 3 3 GLU N N 15 118.735 . . . . . . . . 4 E N . 50700 2 5 . 1 . 1 4 4 GLU H H 1 7.79 . . . . . . . . 5 E H . 50700 2 6 . 1 . 1 4 4 GLU N N 15 117.219 . . . . . . . . 5 E N . 50700 2 7 . 1 . 1 5 5 ARG H H 1 8.302 . . . . . . . . 6 R H . 50700 2 8 . 1 . 1 5 5 ARG N N 15 120 . . . . . . . . 6 R N . 50700 2 9 . 1 . 1 6 6 VAL H H 1 8.872 . . . . . . . . 7 V H . 50700 2 10 . 1 . 1 6 6 VAL N N 15 119.037 . . . . . . . . 7 V N . 50700 2 11 . 1 . 1 7 7 LYS H H 1 8.184 . . . . . . . . 8 K H . 50700 2 12 . 1 . 1 7 7 LYS N N 15 117.095 . . . . . . . . 8 K N . 50700 2 13 . 1 . 1 8 8 LYS H H 1 8.233 . . . . . . . . 9 K H . 50700 2 14 . 1 . 1 8 8 LYS N N 15 120.34 . . . . . . . . 9 K N . 50700 2 15 . 1 . 1 9 9 ILE H H 1 7.612 . . . . . . . . 10 I H . 50700 2 16 . 1 . 1 9 9 ILE N N 15 119.366 . . . . . . . . 10 I N . 50700 2 17 . 1 . 1 10 10 ILE H H 1 8.282 . . . . . . . . 11 I H . 50700 2 18 . 1 . 1 10 10 ILE N N 15 118.932 . . . . . . . . 11 I N . 50700 2 19 . 1 . 1 11 11 GLY H H 1 8.405 . . . . . . . . 12 G H . 50700 2 20 . 1 . 1 11 11 GLY N N 15 105.152 . . . . . . . . 12 G N . 50700 2 21 . 1 . 1 12 12 GLU H H 1 8.144 . . . . . . . . 13 E H . 50700 2 22 . 1 . 1 12 12 GLU N N 15 120.058 . . . . . . . . 13 E N . 50700 2 23 . 1 . 1 13 13 GLN H H 1 8.394 . . . . . . . . 14 Q H . 50700 2 24 . 1 . 1 13 13 GLN N N 15 117.237 . . . . . . . . 14 Q N . 50700 2 25 . 1 . 1 14 14 LEU H H 1 8.009 . . . . . . . . 15 L H . 50700 2 26 . 1 . 1 14 14 LEU N N 15 113.115 . . . . . . . . 15 L N . 50700 2 27 . 1 . 1 15 15 GLY H H 1 7.736 . . . . . . . . 16 G H . 50700 2 28 . 1 . 1 15 15 GLY N N 15 109.807 . . . . . . . . 16 G N . 50700 2 29 . 1 . 1 16 16 VAL H H 1 7.807 . . . . . . . . 17 V H . 50700 2 30 . 1 . 1 16 16 VAL N N 15 114.223 . . . . . . . . 17 V N . 50700 2 31 . 1 . 1 17 17 LYS H H 1 8.509 . . . . . . . . 18 K H . 50700 2 32 . 1 . 1 17 17 LYS N N 15 123.008 . . . . . . . . 18 K N . 50700 2 33 . 1 . 1 18 18 GLN H H 1 8.765 . . . . . . . . 19 Q H . 50700 2 34 . 1 . 1 18 18 GLN N N 15 122.818 . . . . . . . . 19 Q N . 50700 2 35 . 1 . 1 19 19 GLU H H 1 9.381 . . . . . . . . 20 E H . 50700 2 36 . 1 . 1 19 19 GLU N N 15 116.579 . . . . . . . . 20 E N . 50700 2 37 . 1 . 1 20 20 GLU H H 1 7.812 . . . . . . . . 21 E H . 50700 2 38 . 1 . 1 20 20 GLU N N 15 116.866 . . . . . . . . 21 E N . 50700 2 39 . 1 . 1 21 21 VAL H H 1 7.487 . . . . . . . . 22 V H . 50700 2 40 . 1 . 1 21 21 VAL N N 15 122.345 . . . . . . . . 22 V N . 50700 2 41 . 1 . 1 22 22 THR H H 1 7.278 . . . . . . . . 23 T H . 50700 2 42 . 1 . 1 22 22 THR N N 15 115.359 . . . . . . . . 23 T N . 50700 2 43 . 1 . 1 23 23 ASN H H 1 8.54 . . . . . . . . 24 N H . 50700 2 44 . 1 . 1 23 23 ASN N N 15 118.735 . . . . . . . . 24 N N . 50700 2 45 . 1 . 1 24 24 ASN H H 1 8.054 . . . . . . . . 25 N H . 50700 2 46 . 1 . 1 24 24 ASN N N 15 111.766 . . . . . . . . 25 N N . 50700 2 47 . 1 . 1 25 25 ALA H H 1 7.266 . . . . . . . . 26 A H . 50700 2 48 . 1 . 1 25 25 ALA N N 15 122.868 . . . . . . . . 26 A N . 50700 2 49 . 1 . 1 26 26 SER H H 1 9.919 . . . . . . . . 27 S H . 50700 2 50 . 1 . 1 26 26 SER N N 15 116.941 . . . . . . . . 27 S N . 50700 2 51 . 1 . 1 27 27 PHE H H 1 7.529 . . . . . . . . 28 F H . 50700 2 52 . 1 . 1 27 27 PHE N N 15 125.278 . . . . . . . . 28 F N . 50700 2 53 . 1 . 1 28 28 VAL H H 1 8.708 . . . . . . . . 29 V H . 50700 2 54 . 1 . 1 28 28 VAL N N 15 116.657 . . . . . . . . 29 V N . 50700 2 55 . 1 . 1 29 29 GLU H H 1 8.284 . . . . . . . . 30 E H . 50700 2 56 . 1 . 1 29 29 GLU N N 15 116.668 . . . . . . . . 30 E N . 50700 2 57 . 1 . 1 30 30 ASP H H 1 7.734 . . . . . . . . 31 D H . 50700 2 58 . 1 . 1 30 30 ASP N N 15 113.674 . . . . . . . . 31 D N . 50700 2 59 . 1 . 1 31 31 LEU H H 1 7.278 . . . . . . . . 32 L H . 50700 2 60 . 1 . 1 31 31 LEU N N 15 115.359 . . . . . . . . 32 L N . 50700 2 61 . 1 . 1 32 32 GLY H H 1 7.214 . . . . . . . . 33 G H . 50700 2 62 . 1 . 1 32 32 GLY N N 15 106.388 . . . . . . . . 33 G N . 50700 2 63 . 1 . 1 33 33 ALA H H 1 8.4 . . . . . . . . 34 A H . 50700 2 64 . 1 . 1 33 33 ALA N N 15 122.548 . . . . . . . . 34 A N . 50700 2 65 . 1 . 1 34 34 ASP H H 1 9.195 . . . . . . . . 35 D H . 50700 2 66 . 1 . 1 34 34 ASP N N 15 122.427 . . . . . . . . 35 D N . 50700 2 67 . 1 . 1 35 35 SER H H 1 8.69 . . . . . . . . 36 S H . 50700 2 68 . 1 . 1 35 35 SER N N 15 112.796 . . . . . . . . 36 S N . 50700 2 69 . 1 . 1 36 36 LEU H H 1 8.086 . . . . . . . . 37 L H . 50700 2 70 . 1 . 1 36 36 LEU N N 15 123.92 . . . . . . . . 37 L N . 50700 2 71 . 1 . 1 37 37 ASP H H 1 8.511 . . . . . . . . 38 D H . 50700 2 72 . 1 . 1 37 37 ASP N N 15 119.702 . . . . . . . . 38 D N . 50700 2 73 . 1 . 1 38 38 THR H H 1 8.116 . . . . . . . . 39 T H . 50700 2 74 . 1 . 1 38 38 THR N N 15 111.123 . . . . . . . . 39 T N . 50700 2 75 . 1 . 1 39 39 VAL H H 1 7.238 . . . . . . . . 40 V H . 50700 2 76 . 1 . 1 39 39 VAL N N 15 121.472 . . . . . . . . 40 V N . 50700 2 77 . 1 . 1 40 40 GLU H H 1 7.723 . . . . . . . . 41 E H . 50700 2 78 . 1 . 1 40 40 GLU N N 15 119.189 . . . . . . . . 41 E N . 50700 2 79 . 1 . 1 41 41 LEU H H 1 8.363 . . . . . . . . 42 L H . 50700 2 80 . 1 . 1 41 41 LEU N N 15 121.115 . . . . . . . . 42 L N . 50700 2 81 . 1 . 1 42 42 VAL H H 1 7.871 . . . . . . . . 43 V H . 50700 2 82 . 1 . 1 42 42 VAL N N 15 118.961 . . . . . . . . 43 V N . 50700 2 83 . 1 . 1 43 43 MET H H 1 7.766 . . . . . . . . 44 M H . 50700 2 84 . 1 . 1 43 43 MET N N 15 117.281 . . . . . . . . 44 M N . 50700 2 85 . 1 . 1 44 44 ALA H H 1 8.165 . . . . . . . . 45 A H . 50700 2 86 . 1 . 1 44 44 ALA N N 15 121.722 . . . . . . . . 45 A N . 50700 2 87 . 1 . 1 45 45 LEU H H 1 8.233 . . . . . . . . 46 L H . 50700 2 88 . 1 . 1 45 45 LEU N N 15 120.34 . . . . . . . . 46 L N . 50700 2 89 . 1 . 1 46 46 GLU H H 1 8.543 . . . . . . . . 47 E H . 50700 2 90 . 1 . 1 46 46 GLU N N 15 119.483 . . . . . . . . 47 E N . 50700 2 91 . 1 . 1 47 47 GLU H H 1 7.812 . . . . . . . . 48 E H . 50700 2 92 . 1 . 1 47 47 GLU N N 15 116.866 . . . . . . . . 48 E N . 50700 2 93 . 1 . 1 48 48 GLU H H 1 7.94 . . . . . . . . 49 E H . 50700 2 94 . 1 . 1 48 48 GLU N N 15 119.578 . . . . . . . . 49 E N . 50700 2 95 . 1 . 1 49 49 PHE H H 1 7.701 . . . . . . . . 50 F H . 50700 2 96 . 1 . 1 49 49 PHE N N 15 111.931 . . . . . . . . 50 F N . 50700 2 97 . 1 . 1 50 50 ASP H H 1 7.806 . . . . . . . . 51 D H . 50700 2 98 . 1 . 1 50 50 ASP N N 15 122.417 . . . . . . . . 51 D N . 50700 2 99 . 1 . 1 51 51 THR H H 1 8.103 . . . . . . . . 52 T H . 50700 2 100 . 1 . 1 51 51 THR N N 15 112.387 . . . . . . . . 52 T N . 50700 2 101 . 1 . 1 52 52 GLU H H 1 8.053 . . . . . . . . 53 E H . 50700 2 102 . 1 . 1 52 52 GLU N N 15 122.146 . . . . . . . . 53 E N . 50700 2 103 . 1 . 1 53 53 ILE H H 1 10.261 . . . . . . . . 54 I H . 50700 2 104 . 1 . 1 53 53 ILE N N 15 128.585 . . . . . . . . 54 I N . 50700 2 105 . 1 . 1 55 55 ASP H H 1 8.941 . . . . . . . . 56 D H . 50700 2 106 . 1 . 1 55 55 ASP N N 15 125.65 . . . . . . . . 56 D N . 50700 2 107 . 1 . 1 56 56 GLU H H 1 9.316 . . . . . . . . 57 E H . 50700 2 108 . 1 . 1 56 56 GLU N N 15 116.328 . . . . . . . . 57 E N . 50700 2 109 . 1 . 1 57 57 GLU H H 1 7.093 . . . . . . . . 58 E H . 50700 2 110 . 1 . 1 57 57 GLU N N 15 115.894 . . . . . . . . 58 E N . 50700 2 111 . 1 . 1 58 58 ALA H H 1 8.236 . . . . . . . . 59 A H . 50700 2 112 . 1 . 1 58 58 ALA N N 15 123.12 . . . . . . . . 59 A N . 50700 2 113 . 1 . 1 59 59 GLU H H 1 7.522 . . . . . . . . 60 E H . 50700 2 114 . 1 . 1 59 59 GLU N N 15 111.922 . . . . . . . . 60 E N . 50700 2 115 . 1 . 1 60 60 LYS H H 1 6.993 . . . . . . . . 61 K H . 50700 2 116 . 1 . 1 60 60 LYS N N 15 114.204 . . . . . . . . 61 K N . 50700 2 117 . 1 . 1 61 61 ILE H H 1 7.56 . . . . . . . . 62 I H . 50700 2 118 . 1 . 1 61 61 ILE N N 15 122.459 . . . . . . . . 62 I N . 50700 2 119 . 1 . 1 62 62 THR H H 1 8.103 . . . . . . . . 63 T H . 50700 2 120 . 1 . 1 62 62 THR N N 15 112.387 . . . . . . . . 63 T N . 50700 2 121 . 1 . 1 63 63 THR H H 1 7.091 . . . . . . . . 64 T H . 50700 2 122 . 1 . 1 63 63 THR N N 15 110.209 . . . . . . . . 64 T N . 50700 2 123 . 1 . 1 64 64 VAL H H 1 7.961 . . . . . . . . 65 V H . 50700 2 124 . 1 . 1 64 64 VAL N N 15 121.079 . . . . . . . . 65 V N . 50700 2 125 . 1 . 1 65 65 GLN H H 1 8.568 . . . . . . . . 66 Q H . 50700 2 126 . 1 . 1 65 65 GLN N N 15 117.784 . . . . . . . . 66 Q N . 50700 2 127 . 1 . 1 66 66 ALA H H 1 7.774 . . . . . . . . 67 A H . 50700 2 128 . 1 . 1 66 66 ALA N N 15 119.229 . . . . . . . . 67 A N . 50700 2 129 . 1 . 1 67 67 ALA H H 1 7.874 . . . . . . . . 68 A H . 50700 2 130 . 1 . 1 67 67 ALA N N 15 122.261 . . . . . . . . 68 A N . 50700 2 131 . 1 . 1 68 68 ILE H H 1 8.044 . . . . . . . . 69 I H . 50700 2 132 . 1 . 1 68 68 ILE N N 15 118.91 . . . . . . . . 69 I N . 50700 2 133 . 1 . 1 69 69 ASP H H 1 9.095 . . . . . . . . 70 D H . 50700 2 134 . 1 . 1 69 69 ASP N N 15 118.972 . . . . . . . . 70 D N . 50700 2 135 . 1 . 1 70 70 TYR H H 1 8.119 . . . . . . . . 71 Y H . 50700 2 136 . 1 . 1 70 70 TYR N N 15 121.503 . . . . . . . . 71 Y N . 50700 2 137 . 1 . 1 71 71 ILE H H 1 8.12 . . . . . . . . 72 I H . 50700 2 138 . 1 . 1 71 71 ILE N N 15 120.913 . . . . . . . . 72 I N . 50700 2 139 . 1 . 1 72 72 ASN H H 1 8.799 . . . . . . . . 73 N H . 50700 2 140 . 1 . 1 72 72 ASN N N 15 118.132 . . . . . . . . 73 N N . 50700 2 141 . 1 . 1 73 73 GLY H H 1 7.765 . . . . . . . . 74 G H . 50700 2 142 . 1 . 1 73 73 GLY N N 15 104.792 . . . . . . . . 74 G N . 50700 2 143 . 1 . 1 74 74 HIS H H 1 7.587 . . . . . . . . 75 H H . 50700 2 144 . 1 . 1 74 74 HIS N N 15 118.428 . . . . . . . . 75 H N . 50700 2 stop_ save_