################################### # 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 50554 _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 ; Assignments were taken from the previous work in Nguyen, C. et al. Trapping the dynamic acyl carrier protein in fatty acid biosynthesis. Nature 505, 427-431 (2014). Unfortunately there is no BMRB entry for this work. ; _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 'Prior assignment' . . . 50554 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 . . 50554 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 4 4 ILE H H 1 8.57 . . . . . . . . 3 I H . 50554 1 2 . 1 . 1 4 4 ILE N N 15 121.215 . . . . . . . . 3 I N . 50554 1 3 . 1 . 1 5 5 GLU H H 1 8.532 . . . . . . . . 4 E H . 50554 1 4 . 1 . 1 5 5 GLU N N 15 118.385 . . . . . . . . 4 E N . 50554 1 5 . 1 . 1 6 6 GLU H H 1 7.782 . . . . . . . . 5 E H . 50554 1 6 . 1 . 1 6 6 GLU N N 15 117.169 . . . . . . . . 5 E N . 50554 1 7 . 1 . 1 7 7 ARG H H 1 8.271 . . . . . . . . 6 R H . 50554 1 8 . 1 . 1 7 7 ARG N N 15 119.589 . . . . . . . . 6 R N . 50554 1 9 . 1 . 1 8 8 VAL H H 1 8.847 . . . . . . . . 7 V H . 50554 1 10 . 1 . 1 8 8 VAL N N 15 118.887 . . . . . . . . 7 V N . 50554 1 11 . 1 . 1 9 9 LYS H H 1 8.152 . . . . . . . . 8 K H . 50554 1 12 . 1 . 1 9 9 LYS N N 15 116.799 . . . . . . . . 8 K N . 50554 1 13 . 1 . 1 10 10 LYS H H 1 8.199 . . . . . . . . 9 K H . 50554 1 14 . 1 . 1 10 10 LYS N N 15 120.264 . . . . . . . . 9 K N . 50554 1 15 . 1 . 1 11 11 ILE H H 1 7.561 . . . . . . . . 10 I H . 50554 1 16 . 1 . 1 11 11 ILE N N 15 119.173 . . . . . . . . 10 I N . 50554 1 17 . 1 . 1 12 12 ILE H H 1 8.243 . . . . . . . . 11 I H . 50554 1 18 . 1 . 1 12 12 ILE N N 15 118.641 . . . . . . . . 11 I N . 50554 1 19 . 1 . 1 13 13 GLY H H 1 8.399 . . . . . . . . 12 G H . 50554 1 20 . 1 . 1 13 13 GLY N N 15 105.015 . . . . . . . . 12 G N . 50554 1 21 . 1 . 1 14 14 GLU H H 1 8.142 . . . . . . . . 13 E H . 50554 1 22 . 1 . 1 14 14 GLU N N 15 119.956 . . . . . . . . 13 E N . 50554 1 23 . 1 . 1 15 15 GLN H H 1 117.156 . . . . . . . . 14 Q H . 50554 1 24 . 1 . 1 15 15 GLN N N 15 8.346 . . . . . . . . 14 Q N . 50554 1 25 . 1 . 1 16 16 LEU H H 1 8.024 . . . . . . . . 15 L H . 50554 1 26 . 1 . 1 16 16 LEU N N 15 113.236 . . . . . . . . 15 L N . 50554 1 27 . 1 . 1 17 17 GLY H H 1 7.745 . . . . . . . . 16 G H . 50554 1 28 . 1 . 1 17 17 GLY N N 15 109.597 . . . . . . . . 16 G N . 50554 1 29 . 1 . 1 18 18 VAL H H 1 7.812 . . . . . . . . 17 V H . 50554 1 30 . 1 . 1 18 18 VAL N N 15 114.458 . . . . . . . . 17 V N . 50554 1 31 . 1 . 1 19 19 LYS H H 1 8.466 . . . . . . . . 18 K H . 50554 1 32 . 1 . 1 19 19 LYS N N 15 122.713 . . . . . . . . 18 K N . 50554 1 33 . 1 . 1 20 20 GLN H H 1 122.536 . . . . . . . . 19 Q H . 50554 1 34 . 1 . 1 20 20 GLN N N 15 8.704 . . . . . . . . 19 Q N . 50554 1 35 . 1 . 1 21 21 GLU H H 1 9.329 . . . . . . . . 20 E H . 50554 1 36 . 1 . 1 21 21 GLU N N 15 116.26 . . . . . . . . 20 E N . 50554 1 37 . 1 . 1 22 22 GLU H H 1 7.81 . . . . . . . . 21 E H . 50554 1 38 . 1 . 1 22 22 GLU N N 15 116.694 . . . . . . . . 21 E N . 50554 1 39 . 1 . 1 23 23 VAL H H 1 7.464 . . . . . . . . 22 V H . 50554 1 40 . 1 . 1 23 23 VAL N N 15 122.103 . . . . . . . . 22 V N . 50554 1 41 . 1 . 1 24 24 THR H H 1 7.27 . . . . . . . . 23 T H . 50554 1 42 . 1 . 1 24 24 THR N N 15 115.423 . . . . . . . . 23 T N . 50554 1 43 . 1 . 1 25 25 ASN H H 1 118.385 . . . . . . . . 24 N H . 50554 1 44 . 1 . 1 25 25 ASN N N 15 8.532 . . . . . . . . 24 N N . 50554 1 45 . 1 . 1 26 26 ASN H H 1 111.683 . . . . . . . . 25 N H . 50554 1 46 . 1 . 1 26 26 ASN N N 15 8.026 . . . . . . . . 25 N N . 50554 1 47 . 1 . 1 27 27 ALA H H 1 7.236 . . . . . . . . 26 A H . 50554 1 48 . 1 . 1 27 27 ALA N N 15 122.607 . . . . . . . . 26 A N . 50554 1 49 . 1 . 1 28 28 SER H H 1 9.871 . . . . . . . . 27 S H . 50554 1 50 . 1 . 1 28 28 SER N N 15 116.772 . . . . . . . . 27 S N . 50554 1 51 . 1 . 1 29 29 PHE H H 1 7.498 . . . . . . . . 28 F H . 50554 1 52 . 1 . 1 29 29 PHE N N 15 124.698 . . . . . . . . 28 F N . 50554 1 53 . 1 . 1 30 30 VAL H H 1 8.682 . . . . . . . . 29 V H . 50554 1 54 . 1 . 1 30 30 VAL N N 15 116.397 . . . . . . . . 29 V N . 50554 1 55 . 1 . 1 31 31 GLU H H 1 8.218 . . . . . . . . 30 E H . 50554 1 56 . 1 . 1 31 31 GLU N N 15 116.529 . . . . . . . . 30 E N . 50554 1 57 . 1 . 1 32 32 ASP H H 1 7.709 . . . . . . . . 31 D H . 50554 1 58 . 1 . 1 32 32 ASP N N 15 113.747 . . . . . . . . 31 D N . 50554 1 59 . 1 . 1 33 33 LEU H H 1 7.308 . . . . . . . . 32 L H . 50554 1 60 . 1 . 1 33 33 LEU N N 15 115.187 . . . . . . . . 32 L N . 50554 1 61 . 1 . 1 34 34 GLY H H 1 7.158 . . . . . . . . 33 G H . 50554 1 62 . 1 . 1 34 34 GLY N N 15 106.181 . . . . . . . . 33 G N . 50554 1 63 . 1 . 1 35 35 ALA H H 1 8.393 . . . . . . . . 34 A H . 50554 1 64 . 1 . 1 35 35 ALA N N 15 122.45 . . . . . . . . 34 A N . 50554 1 65 . 1 . 1 36 36 ASP H H 1 9.237 . . . . . . . . 35 D H . 50554 1 66 . 1 . 1 36 36 ASP N N 15 122.792 . . . . . . . . 35 D N . 50554 1 67 . 1 . 1 37 37 SER H H 1 8.588 . . . . . . . . 36 S H . 50554 1 68 . 1 . 1 37 37 SER N N 15 112.988 . . . . . . . . 36 S N . 50554 1 69 . 1 . 1 38 38 LEU H H 1 8.114 . . . . . . . . 37 L H . 50554 1 70 . 1 . 1 38 38 LEU N N 15 123.253 . . . . . . . . 37 L N . 50554 1 71 . 1 . 1 39 39 ASP H H 1 8.271 . . . . . . . . 38 D H . 50554 1 72 . 1 . 1 39 39 ASP N N 15 119.589 . . . . . . . . 38 D N . 50554 1 73 . 1 . 1 40 40 THR H H 1 8.116 . . . . . . . . 39 T H . 50554 1 74 . 1 . 1 40 40 THR N N 15 111.653 . . . . . . . . 39 T N . 50554 1 75 . 1 . 1 41 41 VAL H H 1 7.174 . . . . . . . . 40 V H . 50554 1 76 . 1 . 1 41 41 VAL N N 15 120.936 . . . . . . . . 40 V N . 50554 1 77 . 1 . 1 42 42 GLU H H 1 7.725 . . . . . . . . 41 E H . 50554 1 78 . 1 . 1 42 42 GLU N N 15 119.111 . . . . . . . . 41 E N . 50554 1 79 . 1 . 1 43 43 LEU H H 1 8.351 . . . . . . . . 42 L H . 50554 1 80 . 1 . 1 43 43 LEU N N 15 121.134 . . . . . . . . 42 L N . 50554 1 81 . 1 . 1 44 44 VAL H H 1 7.925 . . . . . . . . 43 V H . 50554 1 82 . 1 . 1 44 44 VAL N N 15 118.949 . . . . . . . . 43 V N . 50554 1 83 . 1 . 1 45 45 MET H H 1 7.727 . . . . . . . . 44 M H . 50554 1 84 . 1 . 1 45 45 MET N N 15 116.101 . . . . . . . . 44 M N . 50554 1 85 . 1 . 1 46 46 ALA H H 1 8.059 . . . . . . . . 45 A H . 50554 1 86 . 1 . 1 46 46 ALA N N 15 120.675 . . . . . . . . 45 A N . 50554 1 87 . 1 . 1 47 47 LEU H H 1 8.318 . . . . . . . . 46 L H . 50554 1 88 . 1 . 1 47 47 LEU N N 15 119.97 . . . . . . . . 46 L N . 50554 1 89 . 1 . 1 48 48 GLU H H 1 8.581 . . . . . . . . 47 E H . 50554 1 90 . 1 . 1 48 48 GLU N N 15 119.522 . . . . . . . . 47 E N . 50554 1 91 . 1 . 1 49 49 GLU H H 1 7.81 . . . . . . . . 48 E H . 50554 1 92 . 1 . 1 49 49 GLU N N 15 116.694 . . . . . . . . 48 E N . 50554 1 93 . 1 . 1 50 50 GLU H H 1 7.871 . . . . . . . . 49 E H . 50554 1 94 . 1 . 1 50 50 GLU N N 15 119.406 . . . . . . . . 49 E N . 50554 1 95 . 1 . 1 51 51 PHE H H 1 7.702 . . . . . . . . 50 F H . 50554 1 96 . 1 . 1 51 51 PHE N N 15 111.944 . . . . . . . . 50 F N . 50554 1 97 . 1 . 1 52 52 ASP H H 1 7.809 . . . . . . . . 51 D H . 50554 1 98 . 1 . 1 52 52 ASP N N 15 122.137 . . . . . . . . 51 D N . 50554 1 99 . 1 . 1 53 53 THR H H 1 7.971 . . . . . . . . 52 T H . 50554 1 100 . 1 . 1 53 53 THR N N 15 112.022 . . . . . . . . 52 T N . 50554 1 101 . 1 . 1 54 54 GLU H H 1 8.049 . . . . . . . . 53 E H . 50554 1 102 . 1 . 1 54 54 GLU N N 15 122.387 . . . . . . . . 53 E N . 50554 1 103 . 1 . 1 55 55 ILE H H 1 10.325 . . . . . . . . 54 I H . 50554 1 104 . 1 . 1 55 55 ILE N N 15 129.462 . . . . . . . . 54 I N . 50554 1 105 . 1 . 1 57 57 ASP H H 1 8.823 . . . . . . . . 56 D H . 50554 1 106 . 1 . 1 57 57 ASP N N 15 124.934 . . . . . . . . 56 D N . 50554 1 107 . 1 . 1 58 58 GLU H H 1 9.172 . . . . . . . . 57 E H . 50554 1 108 . 1 . 1 58 58 GLU N N 15 115.993 . . . . . . . . 57 E N . 50554 1 109 . 1 . 1 59 59 GLU H H 1 7.156 . . . . . . . . 58 E H . 50554 1 110 . 1 . 1 59 59 GLU N N 15 115.712 . . . . . . . . 58 E N . 50554 1 111 . 1 . 1 60 60 ALA H H 1 8.114 . . . . . . . . 59 A H . 50554 1 112 . 1 . 1 60 60 ALA N N 15 123.253 . . . . . . . . 59 A N . 50554 1 113 . 1 . 1 61 61 GLU H H 1 7.493 . . . . . . . . 60 E H . 50554 1 114 . 1 . 1 61 61 GLU N N 15 112.037 . . . . . . . . 60 E N . 50554 1 115 . 1 . 1 62 62 LYS H H 1 6.969 . . . . . . . . 61 K H . 50554 1 116 . 1 . 1 62 62 LYS N N 15 113.744 . . . . . . . . 61 K N . 50554 1 117 . 1 . 1 63 63 ILE H H 1 7.569 . . . . . . . . 62 I H . 50554 1 118 . 1 . 1 63 63 ILE N N 15 122.511 . . . . . . . . 62 I N . 50554 1 119 . 1 . 1 64 64 THR H H 1 7.971 . . . . . . . . 63 T H . 50554 1 120 . 1 . 1 64 64 THR N N 15 112.022 . . . . . . . . 63 T N . 50554 1 121 . 1 . 1 65 65 THR H H 1 7.171 . . . . . . . . 64 T H . 50554 1 122 . 1 . 1 65 65 THR N N 15 110.106 . . . . . . . . 64 T N . 50554 1 123 . 1 . 1 66 66 VAL H H 1 7.931 . . . . . . . . 65 V H . 50554 1 124 . 1 . 1 66 66 VAL N N 15 121.163 . . . . . . . . 65 V N . 50554 1 125 . 1 . 1 67 67 GLN H H 1 117.698 . . . . . . . . 66 Q H . 50554 1 126 . 1 . 1 67 67 GLN N N 15 8.616 . . . . . . . . 66 Q N . 50554 1 127 . 1 . 1 68 68 ALA H H 1 7.725 . . . . . . . . 67 A H . 50554 1 128 . 1 . 1 68 68 ALA N N 15 119.111 . . . . . . . . 67 A N . 50554 1 129 . 1 . 1 69 69 ALA H H 1 7.89 . . . . . . . . 68 A H . 50554 1 130 . 1 . 1 69 69 ALA N N 15 122.432 . . . . . . . . 68 A N . 50554 1 131 . 1 . 1 70 70 ILE H H 1 8.053 . . . . . . . . 69 I H . 50554 1 132 . 1 . 1 70 70 ILE N N 15 118.918 . . . . . . . . 69 I N . 50554 1 133 . 1 . 1 71 71 ASP H H 1 9.051 . . . . . . . . 70 D H . 50554 1 134 . 1 . 1 71 71 ASP N N 15 118.888 . . . . . . . . 70 D N . 50554 1 135 . 1 . 1 72 72 TYR H H 1 8.105 . . . . . . . . 71 Y H . 50554 1 136 . 1 . 1 72 72 TYR N N 15 121.417 . . . . . . . . 71 Y N . 50554 1 137 . 1 . 1 73 73 ILE H H 1 8.122 . . . . . . . . 72 I H . 50554 1 138 . 1 . 1 73 73 ILE N N 15 120.58 . . . . . . . . 72 I N . 50554 1 139 . 1 . 1 74 74 ASN H H 1 117.956 . . . . . . . . 73 N H . 50554 1 140 . 1 . 1 74 74 ASN N N 15 8.769 . . . . . . . . 73 N N . 50554 1 141 . 1 . 1 75 75 GLY H H 1 7.779 . . . . . . . . 74 G H . 50554 1 142 . 1 . 1 75 75 GLY N N 15 104.714 . . . . . . . . 74 G N . 50554 1 143 . 1 . 1 76 76 HIS H H 1 7.587 . . . . . . . . 75 H H . 50554 1 144 . 1 . 1 76 76 HIS N N 15 118.351 . . . . . . . . 75 H N . 50554 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 50554 _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 ; Assignments were taken from the previous work in Nguyen, C. et al. Trapping the dynamic acyl carrier protein in fatty acid biosynthesis. Nature 505, 427-431 (2014). Unfortunately there is no BMRB entry for this work. ; _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 'Prior assignment' . . . 50554 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 . . 50554 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 4 4 ILE H H 1 8.574 . . . . . . . . 3 I H . 50554 2 2 . 1 . 1 4 4 ILE N N 15 121.214 . . . . . . . . 3 I N . 50554 2 3 . 1 . 1 5 5 GLU H H 1 8.522 . . . . . . . . 4 E H . 50554 2 4 . 1 . 1 5 5 GLU N N 15 118.413 . . . . . . . . 4 E N . 50554 2 5 . 1 . 1 6 6 GLU H H 1 7.753 . . . . . . . . 5 E H . 50554 2 6 . 1 . 1 6 6 GLU N N 15 117.067 . . . . . . . . 5 E N . 50554 2 7 . 1 . 1 7 7 ARG H H 1 8.272 . . . . . . . . 6 R H . 50554 2 8 . 1 . 1 7 7 ARG N N 15 119.731 . . . . . . . . 6 R N . 50554 2 9 . 1 . 1 8 8 VAL H H 1 8.869 . . . . . . . . 7 V H . 50554 2 10 . 1 . 1 8 8 VAL N N 15 118.731 . . . . . . . . 7 V N . 50554 2 11 . 1 . 1 9 9 LYS H H 1 8.152 . . . . . . . . 8 K H . 50554 2 12 . 1 . 1 9 9 LYS N N 15 116.683 . . . . . . . . 8 K N . 50554 2 13 . 1 . 1 10 10 LYS H H 1 8.188 . . . . . . . . 9 K H . 50554 2 14 . 1 . 1 10 10 LYS N N 15 120.226 . . . . . . . . 9 K N . 50554 2 15 . 1 . 1 11 11 ILE H H 1 7.566 . . . . . . . . 10 I H . 50554 2 16 . 1 . 1 11 11 ILE N N 15 118.388 . . . . . . . . 10 I N . 50554 2 17 . 1 . 1 12 12 ILE H H 1 8.226 . . . . . . . . 11 I H . 50554 2 18 . 1 . 1 12 12 ILE N N 15 118.693 . . . . . . . . 11 I N . 50554 2 19 . 1 . 1 13 13 GLY H H 1 8.352 . . . . . . . . 12 G H . 50554 2 20 . 1 . 1 13 13 GLY N N 15 105.058 . . . . . . . . 12 G N . 50554 2 21 . 1 . 1 14 14 GLU H H 1 8.109 . . . . . . . . 13 E H . 50554 2 22 . 1 . 1 14 14 GLU N N 15 120.23 . . . . . . . . 13 E N . 50554 2 23 . 1 . 1 15 15 GLN H H 1 117.299 . . . . . . . . 14 Q H . 50554 2 24 . 1 . 1 15 15 GLN N N 15 8.441 . . . . . . . . 14 Q N . 50554 2 25 . 1 . 1 16 16 LEU H H 1 8.012 . . . . . . . . 15 L H . 50554 2 26 . 1 . 1 16 16 LEU N N 15 112.196 . . . . . . . . 15 L N . 50554 2 27 . 1 . 1 17 17 GLY H H 1 7.716 . . . . . . . . 16 G H . 50554 2 28 . 1 . 1 17 17 GLY N N 15 109.732 . . . . . . . . 16 G N . 50554 2 29 . 1 . 1 18 18 VAL H H 1 7.808 . . . . . . . . 17 V H . 50554 2 30 . 1 . 1 18 18 VAL N N 15 113.903 . . . . . . . . 17 V N . 50554 2 31 . 1 . 1 19 19 LYS H H 1 8.483 . . . . . . . . 18 K H . 50554 2 32 . 1 . 1 19 19 LYS N N 15 122.49 . . . . . . . . 18 K N . 50554 2 33 . 1 . 1 20 20 GLN H H 1 122.367 . . . . . . . . 19 Q H . 50554 2 34 . 1 . 1 20 20 GLN N N 15 8.705 . . . . . . . . 19 Q N . 50554 2 35 . 1 . 1 21 21 GLU H H 1 9.324 . . . . . . . . 20 E H . 50554 2 36 . 1 . 1 21 21 GLU N N 15 116.48 . . . . . . . . 20 E N . 50554 2 37 . 1 . 1 22 22 GLU H H 1 7.787 . . . . . . . . 21 E H . 50554 2 38 . 1 . 1 22 22 GLU N N 15 116.658 . . . . . . . . 21 E N . 50554 2 39 . 1 . 1 23 23 VAL H H 1 7.474 . . . . . . . . 22 V H . 50554 2 40 . 1 . 1 23 23 VAL N N 15 122.087 . . . . . . . . 22 V N . 50554 2 41 . 1 . 1 24 24 THR H H 1 7.229 . . . . . . . . 23 T H . 50554 2 42 . 1 . 1 24 24 THR N N 15 115.118 . . . . . . . . 23 T N . 50554 2 43 . 1 . 1 25 25 ASN H H 1 118.413 . . . . . . . . 24 N H . 50554 2 44 . 1 . 1 25 25 ASN N N 15 8.522 . . . . . . . . 24 N N . 50554 2 45 . 1 . 1 26 26 ASN H H 1 111.458 . . . . . . . . 25 N H . 50554 2 46 . 1 . 1 26 26 ASN N N 15 8.024 . . . . . . . . 25 N N . 50554 2 47 . 1 . 1 27 27 ALA H H 1 7.273 . . . . . . . . 26 A H . 50554 2 48 . 1 . 1 27 27 ALA N N 15 122.529 . . . . . . . . 26 A N . 50554 2 49 . 1 . 1 28 28 SER H H 1 9.9 . . . . . . . . 27 S H . 50554 2 50 . 1 . 1 28 28 SER N N 15 117.013 . . . . . . . . 27 S N . 50554 2 51 . 1 . 1 29 29 PHE H H 1 7.494 . . . . . . . . 28 F H . 50554 2 52 . 1 . 1 29 29 PHE N N 15 125.616 . . . . . . . . 28 F N . 50554 2 53 . 1 . 1 30 30 VAL H H 1 8.638 . . . . . . . . 29 V H . 50554 2 54 . 1 . 1 30 30 VAL N N 15 116.655 . . . . . . . . 29 V N . 50554 2 55 . 1 . 1 31 31 GLU H H 1 8.214 . . . . . . . . 30 E H . 50554 2 56 . 1 . 1 31 31 GLU N N 15 116.429 . . . . . . . . 30 E N . 50554 2 57 . 1 . 1 32 32 ASP H H 1 7.766 . . . . . . . . 31 D H . 50554 2 58 . 1 . 1 32 32 ASP N N 15 113.265 . . . . . . . . 31 D N . 50554 2 59 . 1 . 1 33 33 LEU H H 1 7.282 . . . . . . . . 32 L H . 50554 2 60 . 1 . 1 33 33 LEU N N 15 115.26 . . . . . . . . 32 L N . 50554 2 61 . 1 . 1 34 34 GLY H H 1 7.303 . . . . . . . . 33 G H . 50554 2 62 . 1 . 1 34 34 GLY N N 15 106.436 . . . . . . . . 33 G N . 50554 2 63 . 1 . 1 35 35 ALA H H 1 8.421 . . . . . . . . 34 A H . 50554 2 64 . 1 . 1 35 35 ALA N N 15 122.644 . . . . . . . . 34 A N . 50554 2 65 . 1 . 1 36 36 ASP H H 1 9.256 . . . . . . . . 35 D H . 50554 2 66 . 1 . 1 36 36 ASP N N 15 121.955 . . . . . . . . 35 D N . 50554 2 67 . 1 . 1 37 37 SER H H 1 8.608 . . . . . . . . 36 S H . 50554 2 68 . 1 . 1 37 37 SER N N 15 112.672 . . . . . . . . 36 S N . 50554 2 69 . 1 . 1 38 38 LEU H H 1 8.13 . . . . . . . . 37 L H . 50554 2 70 . 1 . 1 38 38 LEU N N 15 123.138 . . . . . . . . 37 L N . 50554 2 71 . 1 . 1 39 39 ASP H H 1 8.291 . . . . . . . . 38 D H . 50554 2 72 . 1 . 1 39 39 ASP N N 15 119.815 . . . . . . . . 38 D N . 50554 2 73 . 1 . 1 40 40 THR H H 1 8.055 . . . . . . . . 39 T H . 50554 2 74 . 1 . 1 40 40 THR N N 15 112.295 . . . . . . . . 39 T N . 50554 2 75 . 1 . 1 41 41 VAL H H 1 7.169 . . . . . . . . 40 V H . 50554 2 76 . 1 . 1 41 41 VAL N N 15 121.703 . . . . . . . . 40 V N . 50554 2 77 . 1 . 1 42 42 GLU H H 1 7.784 . . . . . . . . 41 E H . 50554 2 78 . 1 . 1 42 42 GLU N N 15 119.1 . . . . . . . . 41 E N . 50554 2 79 . 1 . 1 43 43 LEU H H 1 8.285 . . . . . . . . 42 L H . 50554 2 80 . 1 . 1 43 43 LEU N N 15 120.999 . . . . . . . . 42 L N . 50554 2 81 . 1 . 1 44 44 VAL H H 1 7.934 . . . . . . . . 43 V H . 50554 2 82 . 1 . 1 44 44 VAL N N 15 118.975 . . . . . . . . 43 V N . 50554 2 83 . 1 . 1 45 45 MET H H 1 7.749 . . . . . . . . 44 M H . 50554 2 84 . 1 . 1 45 45 MET N N 15 116.589 . . . . . . . . 44 M N . 50554 2 85 . 1 . 1 46 46 ALA H H 1 8.016 . . . . . . . . 45 A H . 50554 2 86 . 1 . 1 46 46 ALA N N 15 120.219 . . . . . . . . 45 A N . 50554 2 87 . 1 . 1 47 47 LEU H H 1 8.303 . . . . . . . . 46 L H . 50554 2 88 . 1 . 1 47 47 LEU N N 15 120.187 . . . . . . . . 46 L N . 50554 2 89 . 1 . 1 48 48 GLU H H 1 8.506 . . . . . . . . 47 E H . 50554 2 90 . 1 . 1 48 48 GLU N N 15 119.389 . . . . . . . . 47 E N . 50554 2 91 . 1 . 1 49 49 GLU H H 1 7.787 . . . . . . . . 48 E H . 50554 2 92 . 1 . 1 49 49 GLU N N 15 116.588 . . . . . . . . 48 E N . 50554 2 93 . 1 . 1 50 50 GLU H H 1 7.884 . . . . . . . . 49 E H . 50554 2 94 . 1 . 1 50 50 GLU N N 15 119.412 . . . . . . . . 49 E N . 50554 2 95 . 1 . 1 51 51 PHE H H 1 7.709 . . . . . . . . 50 F H . 50554 2 96 . 1 . 1 51 51 PHE N N 15 111.952 . . . . . . . . 50 F N . 50554 2 97 . 1 . 1 52 52 ASP H H 1 7.777 . . . . . . . . 51 D H . 50554 2 98 . 1 . 1 52 52 ASP N N 15 121.763 . . . . . . . . 51 D N . 50554 2 99 . 1 . 1 53 53 THR H H 1 8.012 . . . . . . . . 52 T H . 50554 2 100 . 1 . 1 53 53 THR N N 15 112.196 . . . . . . . . 52 T N . 50554 2 101 . 1 . 1 54 54 GLU H H 1 8.037 . . . . . . . . 53 E H . 50554 2 102 . 1 . 1 54 54 GLU N N 15 122.645 . . . . . . . . 53 E N . 50554 2 103 . 1 . 1 55 55 ILE H H 1 10.293 . . . . . . . . 54 I H . 50554 2 104 . 1 . 1 55 55 ILE N N 15 128.625 . . . . . . . . 54 I N . 50554 2 105 . 1 . 1 57 57 ASP H H 1 8.847 . . . . . . . . 56 D H . 50554 2 106 . 1 . 1 57 57 ASP N N 15 124.753 . . . . . . . . 56 D N . 50554 2 107 . 1 . 1 58 58 GLU H H 1 9.26 . . . . . . . . 57 E H . 50554 2 108 . 1 . 1 58 58 GLU N N 15 116.394 . . . . . . . . 57 E N . 50554 2 109 . 1 . 1 59 59 GLU H H 1 7.146 . . . . . . . . 58 E H . 50554 2 110 . 1 . 1 59 59 GLU N N 15 115.849 . . . . . . . . 58 E N . 50554 2 111 . 1 . 1 60 60 ALA H H 1 8.13 . . . . . . . . 59 A H . 50554 2 112 . 1 . 1 60 60 ALA N N 15 123.138 . . . . . . . . 59 A N . 50554 2 113 . 1 . 1 61 61 GLU H H 1 7.485 . . . . . . . . 60 E H . 50554 2 114 . 1 . 1 61 61 GLU N N 15 112.4 . . . . . . . . 60 E N . 50554 2 115 . 1 . 1 62 62 LYS H H 1 7.023 . . . . . . . . 61 K H . 50554 2 116 . 1 . 1 62 62 LYS N N 15 113.929 . . . . . . . . 61 K N . 50554 2 117 . 1 . 1 63 63 ILE H H 1 7.57 . . . . . . . . 62 I H . 50554 2 118 . 1 . 1 63 63 ILE N N 15 121.944 . . . . . . . . 62 I N . 50554 2 119 . 1 . 1 64 64 THR H H 1 8.012 . . . . . . . . 63 T H . 50554 2 120 . 1 . 1 64 64 THR N N 15 112.196 . . . . . . . . 63 T N . 50554 2 121 . 1 . 1 65 65 THR H H 1 7.031 . . . . . . . . 64 T H . 50554 2 122 . 1 . 1 65 65 THR N N 15 110.465 . . . . . . . . 64 T N . 50554 2 123 . 1 . 1 66 66 VAL H H 1 7.911 . . . . . . . . 65 V H . 50554 2 124 . 1 . 1 66 66 VAL N N 15 120.502 . . . . . . . . 65 V N . 50554 2 125 . 1 . 1 67 67 GLN H H 1 117.439 . . . . . . . . 66 Q H . 50554 2 126 . 1 . 1 67 67 GLN N N 15 8.458 . . . . . . . . 66 Q N . 50554 2 127 . 1 . 1 68 68 ALA H H 1 7.807 . . . . . . . . 67 A H . 50554 2 128 . 1 . 1 68 68 ALA N N 15 119.385 . . . . . . . . 67 A N . 50554 2 129 . 1 . 1 69 69 ALA H H 1 7.82 . . . . . . . . 68 A H . 50554 2 130 . 1 . 1 69 69 ALA N N 15 121.446 . . . . . . . . 68 A N . 50554 2 131 . 1 . 1 70 70 ILE H H 1 8.005 . . . . . . . . 69 I H . 50554 2 132 . 1 . 1 70 70 ILE N N 15 118.68 . . . . . . . . 69 I N . 50554 2 133 . 1 . 1 71 71 ASP H H 1 9.088 . . . . . . . . 70 D H . 50554 2 134 . 1 . 1 71 71 ASP N N 15 118.642 . . . . . . . . 70 D N . 50554 2 135 . 1 . 1 72 72 TYR H H 1 8.101 . . . . . . . . 71 Y H . 50554 2 136 . 1 . 1 72 72 TYR N N 15 120.881 . . . . . . . . 71 Y N . 50554 2 137 . 1 . 1 73 73 ILE H H 1 8.1 . . . . . . . . 72 I H . 50554 2 138 . 1 . 1 73 73 ILE N N 15 120.905 . . . . . . . . 72 I N . 50554 2 139 . 1 . 1 74 74 ASN H H 1 117.97 . . . . . . . . 73 N H . 50554 2 140 . 1 . 1 74 74 ASN N N 15 8.77 . . . . . . . . 73 N N . 50554 2 141 . 1 . 1 75 75 GLY H H 1 7.749 . . . . . . . . 74 G H . 50554 2 142 . 1 . 1 75 75 GLY N N 15 104.743 . . . . . . . . 74 G N . 50554 2 143 . 1 . 1 76 76 HIS H H 1 7.566 . . . . . . . . 75 H H . 50554 2 144 . 1 . 1 76 76 HIS N N 15 118.388 . . . . . . . . 75 H N . 50554 2 stop_ save_