################################### # 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 50757 _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 LipB titration zero point' . . . 50757 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 . . 50757 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 8.638 . . . . . . . . 3 I H . 50757 1 2 . 1 . 1 2 2 ILE N N 15 121.531 . . . . . . . . 3 I N . 50757 1 3 . 1 . 1 3 3 GLU H H 1 8.597 . . . . . . . . 4 E H . 50757 1 4 . 1 . 1 3 3 GLU N N 15 118.707 . . . . . . . . 4 E N . 50757 1 5 . 1 . 1 4 4 GLU H H 1 7.841 . . . . . . . . 5 E H . 50757 1 6 . 1 . 1 4 4 GLU N N 15 117.486 . . . . . . . . 5 E N . 50757 1 7 . 1 . 1 5 5 ARG H H 1 8.344 . . . . . . . . 6 R H . 50757 1 8 . 1 . 1 5 5 ARG N N 15 119.755 . . . . . . . . 6 R N . 50757 1 9 . 1 . 1 6 6 VAL H H 1 8.893 . . . . . . . . 7 V H . 50757 1 10 . 1 . 1 6 6 VAL N N 15 119.026 . . . . . . . . 7 V N . 50757 1 11 . 1 . 1 7 7 LYS H H 1 8.203 . . . . . . . . 8 K H . 50757 1 12 . 1 . 1 7 7 LYS N N 15 117.172 . . . . . . . . 8 K N . 50757 1 13 . 1 . 1 8 8 LYS H H 1 8.268 . . . . . . . . 9 K H . 50757 1 14 . 1 . 1 8 8 LYS N N 15 120.456 . . . . . . . . 9 K N . 50757 1 15 . 1 . 1 9 9 ILE H H 1 7.626 . . . . . . . . 10 I H . 50757 1 16 . 1 . 1 9 9 ILE N N 15 119.423 . . . . . . . . 10 I N . 50757 1 17 . 1 . 1 10 10 ILE H H 1 8.334 . . . . . . . . 11 I H . 50757 1 18 . 1 . 1 10 10 ILE N N 15 118.94 . . . . . . . . 11 I N . 50757 1 19 . 1 . 1 11 11 GLY H H 1 8.464 . . . . . . . . 12 G H . 50757 1 20 . 1 . 1 11 11 GLY N N 15 105.384 . . . . . . . . 12 G N . 50757 1 21 . 1 . 1 12 12 GLU H H 1 8.187 . . . . . . . . 13 E H . 50757 1 22 . 1 . 1 12 12 GLU N N 15 120.25 . . . . . . . . 13 E N . 50757 1 23 . 1 . 1 13 13 GLN H H 1 8.419 . . . . . . . . 14 Q H . 50757 1 24 . 1 . 1 13 13 GLN N N 15 117.339 . . . . . . . . 14 Q N . 50757 1 25 . 1 . 1 14 14 LEU H H 1 8.113 . . . . . . . . 15 L H . 50757 1 26 . 1 . 1 14 14 LEU N N 15 113.507 . . . . . . . . 15 L N . 50757 1 27 . 1 . 1 15 15 GLY H H 1 7.803 . . . . . . . . 16 G H . 50757 1 28 . 1 . 1 15 15 GLY N N 15 109.807 . . . . . . . . 16 G N . 50757 1 29 . 1 . 1 16 16 VAL H H 1 7.87 . . . . . . . . 17 V H . 50757 1 30 . 1 . 1 16 16 VAL N N 15 114.711 . . . . . . . . 17 V N . 50757 1 31 . 1 . 1 17 17 LYS H H 1 8.524 . . . . . . . . 18 K H . 50757 1 32 . 1 . 1 17 17 LYS N N 15 123.155 . . . . . . . . 18 K N . 50757 1 33 . 1 . 1 18 18 GLN H H 1 8.776 . . . . . . . . 19 Q H . 50757 1 34 . 1 . 1 18 18 GLN N N 15 122.993 . . . . . . . . 19 Q N . 50757 1 35 . 1 . 1 19 19 GLU H H 1 9.403 . . . . . . . . 20 E H . 50757 1 36 . 1 . 1 19 19 GLU N N 15 116.551 . . . . . . . . 20 E N . 50757 1 37 . 1 . 1 20 20 GLU H H 1 7.872 . . . . . . . . 21 E H . 50757 1 38 . 1 . 1 20 20 GLU N N 15 116.999 . . . . . . . . 21 E N . 50757 1 39 . 1 . 1 21 21 VAL H H 1 7.52 . . . . . . . . 22 V H . 50757 1 40 . 1 . 1 21 21 VAL N N 15 122.311 . . . . . . . . 22 V N . 50757 1 41 . 1 . 1 22 22 THR H H 1 7.303 . . . . . . . . 23 T H . 50757 1 42 . 1 . 1 22 22 THR N N 15 115.591 . . . . . . . . 23 T N . 50757 1 43 . 1 . 1 23 23 ASN H H 1 8.575 . . . . . . . . 24 N H . 50757 1 44 . 1 . 1 23 23 ASN N N 15 118.803 . . . . . . . . 24 N N . 50757 1 45 . 1 . 1 24 24 ASN H H 1 8.078 . . . . . . . . 25 N H . 50757 1 46 . 1 . 1 24 24 ASN N N 15 112.013 . . . . . . . . 25 N N . 50757 1 47 . 1 . 1 25 25 ALA H H 1 7.281 . . . . . . . . 26 A H . 50757 1 48 . 1 . 1 25 25 ALA N N 15 122.921 . . . . . . . . 26 A N . 50757 1 49 . 1 . 1 26 26 SER H H 1 9.91 . . . . . . . . 27 S H . 50757 1 50 . 1 . 1 26 26 SER N N 15 116.949 . . . . . . . . 27 S N . 50757 1 51 . 1 . 1 27 27 PHE H H 1 7.558 . . . . . . . . 28 F H . 50757 1 52 . 1 . 1 27 27 PHE N N 15 124.796 . . . . . . . . 28 F N . 50757 1 53 . 1 . 1 28 28 VAL H H 1 8.726 . . . . . . . . 29 V H . 50757 1 54 . 1 . 1 28 28 VAL N N 15 116.527 . . . . . . . . 29 V N . 50757 1 55 . 1 . 1 29 29 GLU H H 1 8.289 . . . . . . . . 30 E H . 50757 1 56 . 1 . 1 29 29 GLU N N 15 116.879 . . . . . . . . 30 E N . 50757 1 57 . 1 . 1 30 30 ASP H H 1 7.752 . . . . . . . . 31 D H . 50757 1 58 . 1 . 1 30 30 ASP N N 15 114.035 . . . . . . . . 31 D N . 50757 1 59 . 1 . 1 31 31 LEU H H 1 7.372 . . . . . . . . 32 L H . 50757 1 60 . 1 . 1 31 31 LEU N N 15 115.404 . . . . . . . . 32 L N . 50757 1 61 . 1 . 1 32 32 GLY H H 1 7.204 . . . . . . . . 33 G H . 50757 1 62 . 1 . 1 32 32 GLY N N 15 106.348 . . . . . . . . 33 G N . 50757 1 63 . 1 . 1 33 33 ALA H H 1 8.425 . . . . . . . . 34 A H . 50757 1 64 . 1 . 1 33 33 ALA N N 15 122.519 . . . . . . . . 34 A N . 50757 1 65 . 1 . 1 34 34 ASP H H 1 9.289 . . . . . . . . 35 D H . 50757 1 66 . 1 . 1 34 34 ASP N N 15 123.209 . . . . . . . . 35 D N . 50757 1 67 . 1 . 1 35 35 SER H H 1 8.684 . . . . . . . . 36 S H . 50757 1 68 . 1 . 1 35 35 SER N N 15 113.57 . . . . . . . . 36 S N . 50757 1 69 . 1 . 1 36 36 LEU H H 1 8.188 . . . . . . . . 37 L H . 50757 1 70 . 1 . 1 36 36 LEU N N 15 123.759 . . . . . . . . 37 L N . 50757 1 71 . 1 . 1 37 37 ASP H H 1 8.281 . . . . . . . . 38 D H . 50757 1 72 . 1 . 1 37 37 ASP N N 15 119.788 . . . . . . . . 38 D N . 50757 1 73 . 1 . 1 38 38 THR H H 1 8.124 . . . . . . . . 39 T H . 50757 1 74 . 1 . 1 38 38 THR N N 15 111.473 . . . . . . . . 39 T N . 50757 1 75 . 1 . 1 39 39 VAL H H 1 7.244 . . . . . . . . 40 V H . 50757 1 76 . 1 . 1 39 39 VAL N N 15 121.068 . . . . . . . . 40 V N . 50757 1 77 . 1 . 1 40 40 GLU H H 1 7.764 . . . . . . . . 41 E H . 50757 1 78 . 1 . 1 40 40 GLU N N 15 119.34 . . . . . . . . 41 E N . 50757 1 79 . 1 . 1 41 41 LEU H H 1 8.325 . . . . . . . . 42 L H . 50757 1 80 . 1 . 1 41 41 LEU N N 15 121.223 . . . . . . . . 42 L N . 50757 1 81 . 1 . 1 42 42 VAL H H 1 7.99 . . . . . . . . 43 V H . 50757 1 82 . 1 . 1 42 42 VAL N N 15 118.906 . . . . . . . . 43 V N . 50757 1 83 . 1 . 1 43 43 MET H H 1 7.767 . . . . . . . . 44 M H . 50757 1 84 . 1 . 1 43 43 MET N N 15 116.915 . . . . . . . . 44 M N . 50757 1 85 . 1 . 1 44 44 ALA H H 1 8.114 . . . . . . . . 45 A H . 50757 1 86 . 1 . 1 44 44 ALA N N 15 121.29 . . . . . . . . 45 A N . 50757 1 87 . 1 . 1 45 45 LEU H H 1 8.344 . . . . . . . . 46 L H . 50757 1 88 . 1 . 1 45 45 LEU N N 15 119.755 . . . . . . . . 46 L N . 50757 1 89 . 1 . 1 46 46 GLU H H 1 8.708 . . . . . . . . 47 E H . 50757 1 90 . 1 . 1 46 46 GLU N N 15 119.982 . . . . . . . . 47 E N . 50757 1 91 . 1 . 1 47 47 GLU H H 1 7.872 . . . . . . . . 48 E H . 50757 1 92 . 1 . 1 47 47 GLU N N 15 116.999 . . . . . . . . 48 E N . 50757 1 93 . 1 . 1 48 48 GLU H H 1 7.941 . . . . . . . . 49 E H . 50757 1 94 . 1 . 1 48 48 GLU N N 15 119.209 . . . . . . . . 49 E N . 50757 1 95 . 1 . 1 49 49 PHE H H 1 7.76 . . . . . . . . 50 F H . 50757 1 96 . 1 . 1 49 49 PHE N N 15 111.588 . . . . . . . . 50 F N . 50757 1 97 . 1 . 1 50 50 ASP H H 1 7.88 . . . . . . . . 51 D H . 50757 1 98 . 1 . 1 50 50 ASP N N 15 122.305 . . . . . . . . 51 D N . 50757 1 99 . 1 . 1 51 51 THR H H 1 8.011 . . . . . . . . 52 T H . 50757 1 100 . 1 . 1 51 51 THR N N 15 112.192 . . . . . . . . 52 T N . 50757 1 101 . 1 . 1 52 52 GLU H H 1 8.116 . . . . . . . . 53 E H . 50757 1 102 . 1 . 1 52 52 GLU N N 15 122.315 . . . . . . . . 53 E N . 50757 1 103 . 1 . 1 53 53 ILE H H 1 10.368 . . . . . . . . 54 I H . 50757 1 104 . 1 . 1 53 53 ILE N N 15 128.931 . . . . . . . . 54 I N . 50757 1 105 . 1 . 1 55 55 ASP H H 1 8.899 . . . . . . . . 56 D H . 50757 1 106 . 1 . 1 55 55 ASP N N 15 125.505 . . . . . . . . 56 D N . 50757 1 107 . 1 . 1 56 56 GLU H H 1 9.229 . . . . . . . . 57 E H . 50757 1 108 . 1 . 1 56 56 GLU N N 15 116.112 . . . . . . . . 57 E N . 50757 1 109 . 1 . 1 57 57 GLU H H 1 7.204 . . . . . . . . 58 E H . 50757 1 110 . 1 . 1 57 57 GLU N N 15 116.007 . . . . . . . . 58 E N . 50757 1 111 . 1 . 1 58 58 ALA H H 1 8.106 . . . . . . . . 59 A H . 50757 1 112 . 1 . 1 58 58 ALA N N 15 122.914 . . . . . . . . 59 A N . 50757 1 113 . 1 . 1 59 59 GLU H H 1 7.548 . . . . . . . . 60 E H . 50757 1 114 . 1 . 1 59 59 GLU N N 15 112.456 . . . . . . . . 60 E N . 50757 1 115 . 1 . 1 60 60 LYS H H 1 7.026 . . . . . . . . 61 K H . 50757 1 116 . 1 . 1 60 60 LYS N N 15 114.239 . . . . . . . . 61 K N . 50757 1 117 . 1 . 1 61 61 ILE H H 1 7.638 . . . . . . . . 62 I H . 50757 1 118 . 1 . 1 61 61 ILE N N 15 122.998 . . . . . . . . 62 I N . 50757 1 119 . 1 . 1 62 62 THR H H 1 8.011 . . . . . . . . 63 T H . 50757 1 120 . 1 . 1 62 62 THR N N 15 112.192 . . . . . . . . 63 T N . 50757 1 121 . 1 . 1 63 63 THR H H 1 7.249 . . . . . . . . 64 T H . 50757 1 122 . 1 . 1 63 63 THR N N 15 110.084 . . . . . . . . 64 T N . 50757 1 123 . 1 . 1 64 64 VAL H H 1 7.951 . . . . . . . . 65 V H . 50757 1 124 . 1 . 1 64 64 VAL N N 15 121.409 . . . . . . . . 65 V N . 50757 1 125 . 1 . 1 65 65 GLN H H 1 8.708 . . . . . . . . 66 Q H . 50757 1 126 . 1 . 1 65 65 GLN N N 15 118.007 . . . . . . . . 66 Q N . 50757 1 127 . 1 . 1 66 66 ALA H H 1 7.764 . . . . . . . . 67 A H . 50757 1 128 . 1 . 1 66 66 ALA N N 15 119.34 . . . . . . . . 67 A N . 50757 1 129 . 1 . 1 67 67 ALA H H 1 7.948 . . . . . . . . 68 A H . 50757 1 130 . 1 . 1 67 67 ALA N N 15 122.947 . . . . . . . . 68 A N . 50757 1 131 . 1 . 1 68 68 ILE H H 1 8.119 . . . . . . . . 69 I H . 50757 1 132 . 1 . 1 68 68 ILE N N 15 119.205 . . . . . . . . 69 I N . 50757 1 133 . 1 . 1 69 69 ASP H H 1 9.096 . . . . . . . . 70 D H . 50757 1 134 . 1 . 1 69 69 ASP N N 15 119.228 . . . . . . . . 70 D N . 50757 1 135 . 1 . 1 70 70 TYR H H 1 8.16 . . . . . . . . 71 Y H . 50757 1 136 . 1 . 1 70 70 TYR N N 15 121.792 . . . . . . . . 71 Y N . 50757 1 137 . 1 . 1 71 71 ILE H H 1 8.187 . . . . . . . . 72 I H . 50757 1 138 . 1 . 1 71 71 ILE N N 15 120.25 . . . . . . . . 72 I N . 50757 1 139 . 1 . 1 72 72 ASN H H 1 8.833 . . . . . . . . 73 N H . 50757 1 140 . 1 . 1 72 72 ASN N N 15 118.276 . . . . . . . . 73 N N . 50757 1 141 . 1 . 1 73 73 GLY H H 1 7.83 . . . . . . . . 74 G H . 50757 1 142 . 1 . 1 73 73 GLY N N 15 104.989 . . . . . . . . 74 G N . 50757 1 143 . 1 . 1 74 74 HIS H H 1 7.647 . . . . . . . . 75 H H . 50757 1 144 . 1 . 1 74 74 HIS N N 15 118.557 . . . . . . . . 75 H N . 50757 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 50757 _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 LipB titration saturated' . . . 50757 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 . . 50757 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 8.65 . . . . . . . . 3 I H . 50757 2 2 . 1 . 1 2 2 ILE N N 15 121.495 . . . . . . . . 3 I N . 50757 2 3 . 1 . 1 3 3 GLU H H 1 8.611 . . . . . . . . 4 E H . 50757 2 4 . 1 . 1 3 3 GLU N N 15 118.837 . . . . . . . . 4 E N . 50757 2 5 . 1 . 1 4 4 GLU H H 1 7.881 . . . . . . . . 5 E H . 50757 2 6 . 1 . 1 4 4 GLU N N 15 117.486 . . . . . . . . 5 E N . 50757 2 7 . 1 . 1 5 5 ARG H H 1 8.346 . . . . . . . . 6 R H . 50757 2 8 . 1 . 1 5 5 ARG N N 15 119.991 . . . . . . . . 6 R N . 50757 2 9 . 1 . 1 6 6 VAL H H 1 8.923 . . . . . . . . 7 V H . 50757 2 10 . 1 . 1 6 6 VAL N N 15 119.141 . . . . . . . . 7 V N . 50757 2 11 . 1 . 1 7 7 LYS H H 1 8.203 . . . . . . . . 8 K H . 50757 2 12 . 1 . 1 7 7 LYS N N 15 117.547 . . . . . . . . 8 K N . 50757 2 13 . 1 . 1 8 8 LYS H H 1 8.249 . . . . . . . . 9 K H . 50757 2 14 . 1 . 1 8 8 LYS N N 15 120.478 . . . . . . . . 9 K N . 50757 2 15 . 1 . 1 9 9 ILE H H 1 7.643 . . . . . . . . 10 I H . 50757 2 16 . 1 . 1 9 9 ILE N N 15 118.813 . . . . . . . . 10 I N . 50757 2 17 . 1 . 1 10 10 ILE H H 1 8.286 . . . . . . . . 11 I H . 50757 2 18 . 1 . 1 10 10 ILE N N 15 119.115 . . . . . . . . 11 I N . 50757 2 19 . 1 . 1 11 11 GLY H H 1 8.466 . . . . . . . . 12 G H . 50757 2 20 . 1 . 1 11 11 GLY N N 15 105.447 . . . . . . . . 12 G N . 50757 2 21 . 1 . 1 12 12 GLU H H 1 8.204 . . . . . . . . 13 E H . 50757 2 22 . 1 . 1 12 12 GLU N N 15 120.197 . . . . . . . . 13 E N . 50757 2 23 . 1 . 1 13 13 GLN H H 1 8.414 . . . . . . . . 14 Q H . 50757 2 24 . 1 . 1 13 13 GLN N N 15 117.425 . . . . . . . . 14 Q N . 50757 2 25 . 1 . 1 14 14 LEU H H 1 8.051 . . . . . . . . 15 L H . 50757 2 26 . 1 . 1 14 14 LEU N N 15 113.315 . . . . . . . . 15 L N . 50757 2 27 . 1 . 1 15 15 GLY H H 1 7.78 . . . . . . . . 16 G H . 50757 2 28 . 1 . 1 15 15 GLY N N 15 109.817 . . . . . . . . 16 G N . 50757 2 29 . 1 . 1 16 16 VAL H H 1 7.845 . . . . . . . . 17 V H . 50757 2 30 . 1 . 1 16 16 VAL N N 15 114.21 . . . . . . . . 17 V N . 50757 2 31 . 1 . 1 17 17 LYS H H 1 8.545 . . . . . . . . 18 K H . 50757 2 32 . 1 . 1 17 17 LYS N N 15 122.979 . . . . . . . . 18 K N . 50757 2 33 . 1 . 1 18 18 GLN H H 1 8.779 . . . . . . . . 19 Q H . 50757 2 34 . 1 . 1 18 18 GLN N N 15 122.803 . . . . . . . . 19 Q N . 50757 2 35 . 1 . 1 19 19 GLU H H 1 9.415 . . . . . . . . 20 E H . 50757 2 36 . 1 . 1 19 19 GLU N N 15 116.653 . . . . . . . . 20 E N . 50757 2 37 . 1 . 1 20 20 GLU H H 1 7.866 . . . . . . . . 21 E H . 50757 2 38 . 1 . 1 20 20 GLU N N 15 116.912 . . . . . . . . 21 E N . 50757 2 39 . 1 . 1 21 21 VAL H H 1 7.534 . . . . . . . . 22 V H . 50757 2 40 . 1 . 1 21 21 VAL N N 15 122.284 . . . . . . . . 22 V N . 50757 2 41 . 1 . 1 22 22 THR H H 1 7.326 . . . . . . . . 23 T H . 50757 2 42 . 1 . 1 22 22 THR N N 15 115.451 . . . . . . . . 23 T N . 50757 2 43 . 1 . 1 23 23 ASN H H 1 8.579 . . . . . . . . 24 N H . 50757 2 44 . 1 . 1 23 23 ASN N N 15 118.926 . . . . . . . . 24 N N . 50757 2 45 . 1 . 1 24 24 ASN H H 1 8.106 . . . . . . . . 25 N H . 50757 2 46 . 1 . 1 24 24 ASN N N 15 111.888 . . . . . . . . 25 N N . 50757 2 47 . 1 . 1 25 25 ALA H H 1 7.327 . . . . . . . . 26 A H . 50757 2 48 . 1 . 1 25 25 ALA N N 15 122.849 . . . . . . . . 26 A N . 50757 2 49 . 1 . 1 26 26 SER H H 1 9.981 . . . . . . . . 27 S H . 50757 2 50 . 1 . 1 26 26 SER N N 15 117.295 . . . . . . . . 27 S N . 50757 2 51 . 1 . 1 27 27 PHE H H 1 7.589 . . . . . . . . 28 F H . 50757 2 52 . 1 . 1 27 27 PHE N N 15 125.749 . . . . . . . . 28 F N . 50757 2 53 . 1 . 1 28 28 VAL H H 1 8.712 . . . . . . . . 29 V H . 50757 2 54 . 1 . 1 28 28 VAL N N 15 116.923 . . . . . . . . 29 V N . 50757 2 55 . 1 . 1 29 29 GLU H H 1 8.258 . . . . . . . . 30 E H . 50757 2 56 . 1 . 1 29 29 GLU N N 15 117.235 . . . . . . . . 30 E N . 50757 2 57 . 1 . 1 30 30 ASP H H 1 7.803 . . . . . . . . 31 D H . 50757 2 58 . 1 . 1 30 30 ASP N N 15 113.699 . . . . . . . . 31 D N . 50757 2 59 . 1 . 1 31 31 LEU H H 1 7.377 . . . . . . . . 32 L H . 50757 2 60 . 1 . 1 31 31 LEU N N 15 115.751 . . . . . . . . 32 L N . 50757 2 61 . 1 . 1 32 32 GLY H H 1 7.286 . . . . . . . . 33 G H . 50757 2 62 . 1 . 1 32 32 GLY N N 15 106.61 . . . . . . . . 33 G N . 50757 2 63 . 1 . 1 33 33 ALA H H 1 8.469 . . . . . . . . 34 A H . 50757 2 64 . 1 . 1 33 33 ALA N N 15 122.756 . . . . . . . . 34 A N . 50757 2 65 . 1 . 1 34 34 ASP H H 1 9.316 . . . . . . . . 35 D H . 50757 2 66 . 1 . 1 34 34 ASP N N 15 122.595 . . . . . . . . 35 D N . 50757 2 67 . 1 . 1 35 35 SER H H 1 8.61 . . . . . . . . 36 S H . 50757 2 68 . 1 . 1 35 35 SER N N 15 111.802 . . . . . . . . 36 S N . 50757 2 69 . 1 . 1 36 36 LEU H H 1 8.062 . . . . . . . . 37 L H . 50757 2 70 . 1 . 1 36 36 LEU N N 15 123.736 . . . . . . . . 37 L N . 50757 2 71 . 1 . 1 37 37 ASP H H 1 8.307 . . . . . . . . 38 D H . 50757 2 72 . 1 . 1 37 37 ASP N N 15 119.848 . . . . . . . . 38 D N . 50757 2 73 . 1 . 1 38 38 THR H H 1 8.162 . . . . . . . . 39 T H . 50757 2 74 . 1 . 1 38 38 THR N N 15 110.342 . . . . . . . . 39 T N . 50757 2 75 . 1 . 1 39 39 VAL H H 1 7.211 . . . . . . . . 40 V H . 50757 2 76 . 1 . 1 39 39 VAL N N 15 121.69 . . . . . . . . 40 V N . 50757 2 77 . 1 . 1 40 40 GLU H H 1 7.77 . . . . . . . . 41 E H . 50757 2 78 . 1 . 1 40 40 GLU N N 15 119.512 . . . . . . . . 41 E N . 50757 2 79 . 1 . 1 41 41 LEU H H 1 8.499 . . . . . . . . 42 L H . 50757 2 80 . 1 . 1 41 41 LEU N N 15 121.227 . . . . . . . . 42 L N . 50757 2 81 . 1 . 1 42 42 VAL H H 1 7.975 . . . . . . . . 43 V H . 50757 2 82 . 1 . 1 42 42 VAL N N 15 119.548 . . . . . . . . 43 V N . 50757 2 83 . 1 . 1 43 43 MET H H 1 7.866 . . . . . . . . 44 M H . 50757 2 84 . 1 . 1 43 43 MET N N 15 116.912 . . . . . . . . 44 M N . 50757 2 85 . 1 . 1 44 44 ALA H H 1 8.151 . . . . . . . . 45 A H . 50757 2 86 . 1 . 1 44 44 ALA N N 15 121.314 . . . . . . . . 45 A N . 50757 2 87 . 1 . 1 45 45 LEU H H 1 8.346 . . . . . . . . 46 L H . 50757 2 88 . 1 . 1 45 45 LEU N N 15 119.991 . . . . . . . . 46 L N . 50757 2 89 . 1 . 1 46 46 GLU H H 1 8.637 . . . . . . . . 47 E H . 50757 2 90 . 1 . 1 46 46 GLU N N 15 120.199 . . . . . . . . 47 E N . 50757 2 91 . 1 . 1 47 47 GLU H H 1 7.866 . . . . . . . . 48 E H . 50757 2 92 . 1 . 1 47 47 GLU N N 15 116.912 . . . . . . . . 48 E N . 50757 2 93 . 1 . 1 48 48 GLU H H 1 7.93 . . . . . . . . 49 E H . 50757 2 94 . 1 . 1 48 48 GLU N N 15 120.139 . . . . . . . . 49 E N . 50757 2 95 . 1 . 1 49 49 PHE H H 1 7.762 . . . . . . . . 50 F H . 50757 2 96 . 1 . 1 49 49 PHE N N 15 111.699 . . . . . . . . 50 F N . 50757 2 97 . 1 . 1 50 50 ASP H H 1 7.878 . . . . . . . . 51 D H . 50757 2 98 . 1 . 1 50 50 ASP N N 15 122.047 . . . . . . . . 51 D N . 50757 2 99 . 1 . 1 51 51 THR H H 1 8.106 . . . . . . . . 52 T H . 50757 2 100 . 1 . 1 51 51 THR N N 15 111.888 . . . . . . . . 52 T N . 50757 2 101 . 1 . 1 52 52 GLU H H 1 8.115 . . . . . . . . 53 E H . 50757 2 102 . 1 . 1 52 52 GLU N N 15 122.504 . . . . . . . . 53 E N . 50757 2 103 . 1 . 1 53 53 ILE H H 1 10.368 . . . . . . . . 54 I H . 50757 2 104 . 1 . 1 53 53 ILE N N 15 128.931 . . . . . . . . 54 I N . 50757 2 105 . 1 . 1 55 55 ASP H H 1 8.956 . . . . . . . . 56 D H . 50757 2 106 . 1 . 1 55 55 ASP N N 15 124.756 . . . . . . . . 56 D N . 50757 2 107 . 1 . 1 56 56 GLU H H 1 9.415 . . . . . . . . 57 E H . 50757 2 108 . 1 . 1 56 56 GLU N N 15 116.653 . . . . . . . . 57 E N . 50757 2 109 . 1 . 1 57 57 GLU H H 1 7.218 . . . . . . . . 58 E H . 50757 2 110 . 1 . 1 57 57 GLU N N 15 116.014 . . . . . . . . 58 E N . 50757 2 111 . 1 . 1 58 58 ALA H H 1 8.115 . . . . . . . . 59 A H . 50757 2 112 . 1 . 1 58 58 ALA N N 15 122.504 . . . . . . . . 59 A N . 50757 2 113 . 1 . 1 59 59 GLU H H 1 7.553 . . . . . . . . 60 E H . 50757 2 114 . 1 . 1 59 59 GLU N N 15 112.458 . . . . . . . . 60 E N . 50757 2 115 . 1 . 1 60 60 LYS H H 1 7.105 . . . . . . . . 61 K H . 50757 2 116 . 1 . 1 60 60 LYS N N 15 114.424 . . . . . . . . 61 K N . 50757 2 117 . 1 . 1 61 61 ILE H H 1 7.638 . . . . . . . . 62 I H . 50757 2 118 . 1 . 1 61 61 ILE N N 15 122.371 . . . . . . . . 62 I N . 50757 2 119 . 1 . 1 62 62 THR H H 1 8.106 . . . . . . . . 63 T H . 50757 2 120 . 1 . 1 62 62 THR N N 15 111.888 . . . . . . . . 63 T N . 50757 2 121 . 1 . 1 63 63 THR H H 1 7.11 . . . . . . . . 64 T H . 50757 2 122 . 1 . 1 63 63 THR N N 15 110.54 . . . . . . . . 64 T N . 50757 2 123 . 1 . 1 64 64 VAL H H 1 7.97 . . . . . . . . 65 V H . 50757 2 124 . 1 . 1 64 64 VAL N N 15 120.692 . . . . . . . . 65 V N . 50757 2 125 . 1 . 1 65 65 GLN H H 1 8.704 . . . . . . . . 66 Q H . 50757 2 126 . 1 . 1 65 65 GLN N N 15 117.894 . . . . . . . . 66 Q N . 50757 2 127 . 1 . 1 66 66 ALA H H 1 7.825 . . . . . . . . 67 A H . 50757 2 128 . 1 . 1 66 66 ALA N N 15 119.615 . . . . . . . . 67 A N . 50757 2 129 . 1 . 1 67 67 ALA H H 1 7.985 . . . . . . . . 68 A H . 50757 2 130 . 1 . 1 67 67 ALA N N 15 123.653 . . . . . . . . 68 A N . 50757 2 131 . 1 . 1 68 68 ILE H H 1 8.106 . . . . . . . . 69 I H . 50757 2 132 . 1 . 1 68 68 ILE N N 15 119.327 . . . . . . . . 69 I N . 50757 2 133 . 1 . 1 69 69 ASP H H 1 9.15 . . . . . . . . 70 D H . 50757 2 134 . 1 . 1 69 69 ASP N N 15 118.992 . . . . . . . . 70 D N . 50757 2 135 . 1 . 1 70 70 TYR H H 1 8.151 . . . . . . . . 71 Y H . 50757 2 136 . 1 . 1 70 70 TYR N N 15 121.314 . . . . . . . . 71 Y N . 50757 2 137 . 1 . 1 71 71 ILE H H 1 8.204 . . . . . . . . 72 I H . 50757 2 138 . 1 . 1 71 71 ILE N N 15 120.197 . . . . . . . . 72 I N . 50757 2 139 . 1 . 1 72 72 ASN H H 1 8.835 . . . . . . . . 73 N H . 50757 2 140 . 1 . 1 72 72 ASN N N 15 118.284 . . . . . . . . 73 N N . 50757 2 141 . 1 . 1 73 73 GLY H H 1 7.804 . . . . . . . . 74 G H . 50757 2 142 . 1 . 1 73 73 GLY N N 15 105.097 . . . . . . . . 74 G N . 50757 2 143 . 1 . 1 74 74 HIS H H 1 7.643 . . . . . . . . 75 H H . 50757 2 144 . 1 . 1 74 74 HIS N N 15 118.813 . . . . . . . . 75 H N . 50757 2 stop_ save_