################################### # 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 51308 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'K66A MIF' _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 . _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' . . . 51308 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 1 $software_1 . . 51308 1 2 $software_2 . . 51308 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 MET H H 1 8.809 . . . . . . . . 2 M H . 51308 1 2 . 1 . 1 2 2 MET N N 15 119.666 . . . . . . . . 2 M N . 51308 1 3 . 1 . 1 3 3 PHE H H 1 8.827 . . . . . . . . 3 F H . 51308 1 4 . 1 . 1 3 3 PHE N N 15 126.539 . . . . . . . . 3 F N . 51308 1 5 . 1 . 1 6 6 ASN H H 1 8.288 . . . . . . . . 6 N H . 51308 1 6 . 1 . 1 6 6 ASN N N 15 127.016 . . . . . . . . 6 N N . 51308 1 7 . 1 . 1 7 7 THR H H 1 9.098 . . . . . . . . 7 T H . 51308 1 8 . 1 . 1 7 7 THR N N 15 117.848 . . . . . . . . 7 T N . 51308 1 9 . 1 . 1 11 11 ARG H H 1 9.019 . . . . . . . . 11 R H . 51308 1 10 . 1 . 1 11 11 ARG N N 15 124.658 . . . . . . . . 11 R N . 51308 1 11 . 1 . 1 12 12 ALA H H 1 8.637 . . . . . . . . 12 A H . 51308 1 12 . 1 . 1 12 12 ALA N N 15 119.19 . . . . . . . . 12 A N . 51308 1 13 . 1 . 1 13 13 SER H H 1 7.847 . . . . . . . . 13 S H . 51308 1 14 . 1 . 1 13 13 SER N N 15 113.265 . . . . . . . . 13 S N . 51308 1 15 . 1 . 1 14 14 VAL H H 1 7.496 . . . . . . . . 14 V H . 51308 1 16 . 1 . 1 14 14 VAL N N 15 124.296 . . . . . . . . 14 V N . 51308 1 17 . 1 . 1 16 16 ASP H H 1 8.737 . . . . . . . . 16 D H . 51308 1 18 . 1 . 1 16 16 ASP N N 15 124.334 . . . . . . . . 16 D N . 51308 1 19 . 1 . 1 18 18 PHE H H 1 7.799 . . . . . . . . 18 F H . 51308 1 20 . 1 . 1 18 18 PHE N N 15 122.252 . . . . . . . . 18 F N . 51308 1 21 . 1 . 1 19 19 LEU H H 1 8.285 . . . . . . . . 19 L H . 51308 1 22 . 1 . 1 19 19 LEU N N 15 116.566 . . . . . . . . 19 L N . 51308 1 23 . 1 . 1 20 20 SER H H 1 7.904 . . . . . . . . 20 S H . 51308 1 24 . 1 . 1 20 20 SER N N 15 118.692 . . . . . . . . 20 S N . 51308 1 25 . 1 . 1 21 21 GLU H H 1 8.122 . . . . . . . . 21 E H . 51308 1 26 . 1 . 1 21 21 GLU N N 15 124.962 . . . . . . . . 21 E N . 51308 1 27 . 1 . 1 22 22 LEU H H 1 8.229 . . . . . . . . 22 L H . 51308 1 28 . 1 . 1 22 22 LEU N N 15 118.268 . . . . . . . . 22 L N . 51308 1 29 . 1 . 1 23 23 THR H H 1 7.358 . . . . . . . . 23 T H . 51308 1 30 . 1 . 1 23 23 THR N N 15 114.963 . . . . . . . . 23 T N . 51308 1 31 . 1 . 1 24 24 GLN H H 1 7.727 . . . . . . . . 24 Q H . 51308 1 32 . 1 . 1 24 24 GLN N N 15 119.802 . . . . . . . . 24 Q N . 51308 1 33 . 1 . 1 25 25 GLN H H 1 8.503 . . . . . . . . 25 Q H . 51308 1 34 . 1 . 1 25 25 GLN N N 15 118.375 . . . . . . . . 25 Q N . 51308 1 35 . 1 . 1 26 26 LEU H H 1 8.359 . . . . . . . . 26 L H . 51308 1 36 . 1 . 1 26 26 LEU N N 15 119.471 . . . . . . . . 26 L N . 51308 1 37 . 1 . 1 27 27 ALA H H 1 8.137 . . . . . . . . 27 A H . 51308 1 38 . 1 . 1 27 27 ALA N N 15 127.767 . . . . . . . . 27 A N . 51308 1 39 . 1 . 1 28 28 GLN H H 1 7.497 . . . . . . . . 28 Q H . 51308 1 40 . 1 . 1 28 28 GLN N N 15 117.018 . . . . . . . . 28 Q N . 51308 1 41 . 1 . 1 29 29 ALA H H 1 7.919 . . . . . . . . 29 A H . 51308 1 42 . 1 . 1 29 29 ALA N N 15 119.699 . . . . . . . . 29 A N . 51308 1 43 . 1 . 1 30 30 THR H H 1 7.974 . . . . . . . . 30 T H . 51308 1 44 . 1 . 1 30 30 THR N N 15 104.865 . . . . . . . . 30 T N . 51308 1 45 . 1 . 1 31 31 GLY H H 1 7.577 . . . . . . . . 31 G H . 51308 1 46 . 1 . 1 31 31 GLY N N 15 110.759 . . . . . . . . 31 G N . 51308 1 47 . 1 . 1 32 32 LYS H H 1 7.586 . . . . . . . . 32 K H . 51308 1 48 . 1 . 1 32 32 LYS N N 15 121.827 . . . . . . . . 32 K N . 51308 1 49 . 1 . 1 35 35 GLN H H 1 8.427 . . . . . . . . 35 Q H . 51308 1 50 . 1 . 1 35 35 GLN N N 15 114.701 . . . . . . . . 35 Q N . 51308 1 51 . 1 . 1 36 36 TYR H H 1 7.352 . . . . . . . . 36 Y H . 51308 1 52 . 1 . 1 36 36 TYR N N 15 114.435 . . . . . . . . 36 Y N . 51308 1 53 . 1 . 1 37 37 ILE H H 1 7.612 . . . . . . . . 37 I H . 51308 1 54 . 1 . 1 37 37 ILE N N 15 122.436 . . . . . . . . 37 I N . 51308 1 55 . 1 . 1 38 38 ALA H H 1 8.947 . . . . . . . . 38 A H . 51308 1 56 . 1 . 1 38 38 ALA N N 15 135.092 . . . . . . . . 38 A N . 51308 1 57 . 1 . 1 39 39 VAL H H 1 8.67 . . . . . . . . 39 V H . 51308 1 58 . 1 . 1 39 39 VAL N N 15 117.436 . . . . . . . . 39 V N . 51308 1 59 . 1 . 1 41 41 VAL H H 1 8.636 . . . . . . . . 41 V H . 51308 1 60 . 1 . 1 41 41 VAL N N 15 126.815 . . . . . . . . 41 V N . 51308 1 61 . 1 . 1 42 42 VAL H H 1 9.212 . . . . . . . . 42 V H . 51308 1 62 . 1 . 1 42 42 VAL N N 15 129.976 . . . . . . . . 42 V N . 51308 1 63 . 1 . 1 44 44 ASP H H 1 8.652 . . . . . . . . 44 D H . 51308 1 64 . 1 . 1 44 44 ASP N N 15 113.155 . . . . . . . . 44 D N . 51308 1 65 . 1 . 1 45 45 GLN H H 1 8.616 . . . . . . . . 45 Q H . 51308 1 66 . 1 . 1 45 45 GLN N N 15 115.903 . . . . . . . . 45 Q N . 51308 1 67 . 1 . 1 47 47 MET H H 1 7.632 . . . . . . . . 47 M H . 51308 1 68 . 1 . 1 47 47 MET N N 15 123.033 . . . . . . . . 47 M N . 51308 1 69 . 1 . 1 48 48 ALA H H 1 8.895 . . . . . . . . 48 A H . 51308 1 70 . 1 . 1 48 48 ALA N N 15 122.414 . . . . . . . . 48 A N . 51308 1 71 . 1 . 1 49 49 PHE H H 1 8.372 . . . . . . . . 49 F H . 51308 1 72 . 1 . 1 49 49 PHE N N 15 122.294 . . . . . . . . 49 F N . 51308 1 73 . 1 . 1 50 50 GLY H H 1 9.033 . . . . . . . . 50 G H . 51308 1 74 . 1 . 1 50 50 GLY N N 15 120.836 . . . . . . . . 50 G N . 51308 1 75 . 1 . 1 51 51 GLY H H 1 9.584 . . . . . . . . 51 G H . 51308 1 76 . 1 . 1 51 51 GLY N N 15 107.335 . . . . . . . . 51 G N . 51308 1 77 . 1 . 1 52 52 SER H H 1 7.477 . . . . . . . . 52 S H . 51308 1 78 . 1 . 1 52 52 SER N N 15 114.932 . . . . . . . . 52 S N . 51308 1 79 . 1 . 1 54 54 GLU H H 1 7.588 . . . . . . . . 54 E H . 51308 1 80 . 1 . 1 54 54 GLU N N 15 120.656 . . . . . . . . 54 E N . 51308 1 81 . 1 . 1 56 56 CYS H H 1 9.484 . . . . . . . . 56 C H . 51308 1 82 . 1 . 1 56 56 CYS N N 15 122.968 . . . . . . . . 56 C N . 51308 1 83 . 1 . 1 57 57 ALA H H 1 8.808 . . . . . . . . 57 A H . 51308 1 84 . 1 . 1 57 57 ALA N N 15 120.747 . . . . . . . . 57 A N . 51308 1 85 . 1 . 1 58 58 LEU H H 1 8.632 . . . . . . . . 58 L H . 51308 1 86 . 1 . 1 58 58 LEU N N 15 120.008 . . . . . . . . 58 L N . 51308 1 87 . 1 . 1 59 59 CYS H H 1 8.961 . . . . . . . . 59 C H . 51308 1 88 . 1 . 1 59 59 CYS N N 15 122.605 . . . . . . . . 59 C N . 51308 1 89 . 1 . 1 62 62 HIS H H 1 9.079 . . . . . . . . 62 H H . 51308 1 90 . 1 . 1 62 62 HIS N N 15 125.553 . . . . . . . . 62 H N . 51308 1 91 . 1 . 1 63 63 SER H H 1 8.527 . . . . . . . . 63 S H . 51308 1 92 . 1 . 1 63 63 SER N N 15 115.862 . . . . . . . . 63 S N . 51308 1 93 . 1 . 1 64 64 ILE H H 1 7.857 . . . . . . . . 64 I H . 51308 1 94 . 1 . 1 64 64 ILE N N 15 129.385 . . . . . . . . 64 I N . 51308 1 95 . 1 . 1 67 67 ILE H H 1 7.324 . . . . . . . . 67 I H . 51308 1 96 . 1 . 1 67 67 ILE N N 15 117.795 . . . . . . . . 67 I N . 51308 1 97 . 1 . 1 68 68 GLY H H 1 7.552 . . . . . . . . 68 G H . 51308 1 98 . 1 . 1 68 68 GLY N N 15 114.635 . . . . . . . . 68 G N . 51308 1 99 . 1 . 1 72 72 ASN H H 1 8.03 . . . . . . . . 72 N H . 51308 1 100 . 1 . 1 72 72 ASN N N 15 117.358 . . . . . . . . 72 N N . 51308 1 101 . 1 . 1 73 73 ARG H H 1 7.348 . . . . . . . . 73 R H . 51308 1 102 . 1 . 1 73 73 ARG N N 15 122.578 . . . . . . . . 73 R N . 51308 1 103 . 1 . 1 74 74 SER H H 1 7.105 . . . . . . . . 74 S H . 51308 1 104 . 1 . 1 74 74 SER N N 15 116.639 . . . . . . . . 74 S N . 51308 1 105 . 1 . 1 75 75 TYR H H 1 8.629 . . . . . . . . 75 Y H . 51308 1 106 . 1 . 1 75 75 TYR N N 15 122.224 . . . . . . . . 75 Y N . 51308 1 107 . 1 . 1 76 76 SER H H 1 8.082 . . . . . . . . 76 S H . 51308 1 108 . 1 . 1 76 76 SER N N 15 116.617 . . . . . . . . 76 S N . 51308 1 109 . 1 . 1 77 77 LYS H H 1 7.476 . . . . . . . . 77 K H . 51308 1 110 . 1 . 1 77 77 LYS N N 15 124.762 . . . . . . . . 77 K N . 51308 1 111 . 1 . 1 78 78 LEU H H 1 7.489 . . . . . . . . 78 L H . 51308 1 112 . 1 . 1 78 78 LEU N N 15 120.661 . . . . . . . . 78 L N . 51308 1 113 . 1 . 1 79 79 LEU H H 1 8.93 . . . . . . . . 79 L H . 51308 1 114 . 1 . 1 79 79 LEU N N 15 118.724 . . . . . . . . 79 L N . 51308 1 115 . 1 . 1 80 80 CYS H H 1 8.539 . . . . . . . . 80 C H . 51308 1 116 . 1 . 1 80 80 CYS N N 15 116.498 . . . . . . . . 80 C N . 51308 1 117 . 1 . 1 81 81 GLY H H 1 7.66 . . . . . . . . 81 G H . 51308 1 118 . 1 . 1 81 81 GLY N N 15 108.403 . . . . . . . . 81 G N . 51308 1 119 . 1 . 1 82 82 LEU H H 1 7.752 . . . . . . . . 82 L H . 51308 1 120 . 1 . 1 82 82 LEU N N 15 123.515 . . . . . . . . 82 L N . 51308 1 121 . 1 . 1 83 83 LEU H H 1 8.278 . . . . . . . . 83 L H . 51308 1 122 . 1 . 1 83 83 LEU N N 15 119.41 . . . . . . . . 83 L N . 51308 1 123 . 1 . 1 84 84 ALA H H 1 8.097 . . . . . . . . 84 A H . 51308 1 124 . 1 . 1 84 84 ALA N N 15 123.403 . . . . . . . . 84 A N . 51308 1 125 . 1 . 1 85 85 GLU H H 1 8.104 . . . . . . . . 85 E H . 51308 1 126 . 1 . 1 85 85 GLU N N 15 118.078 . . . . . . . . 85 E N . 51308 1 127 . 1 . 1 86 86 ARG H H 1 8.403 . . . . . . . . 86 R H . 51308 1 128 . 1 . 1 86 86 ARG N N 15 112.198 . . . . . . . . 86 R N . 51308 1 129 . 1 . 1 87 87 LEU H H 1 7.005 . . . . . . . . 87 L H . 51308 1 130 . 1 . 1 87 87 LEU N N 15 114.311 . . . . . . . . 87 L N . 51308 1 131 . 1 . 1 88 88 ARG H H 1 6.937 . . . . . . . . 88 R H . 51308 1 132 . 1 . 1 88 88 ARG N N 15 113.676 . . . . . . . . 88 R N . 51308 1 133 . 1 . 1 89 89 ILE H H 1 6.835 . . . . . . . . 89 I H . 51308 1 134 . 1 . 1 89 89 ILE N N 15 119.833 . . . . . . . . 89 I N . 51308 1 135 . 1 . 1 90 90 SER H H 1 8.89 . . . . . . . . 90 S H . 51308 1 136 . 1 . 1 90 90 SER N N 15 124.874 . . . . . . . . 90 S N . 51308 1 137 . 1 . 1 92 92 ASP H H 1 7.178 . . . . . . . . 92 D H . 51308 1 138 . 1 . 1 92 92 ASP N N 15 111.884 . . . . . . . . 92 D N . 51308 1 139 . 1 . 1 93 93 ARG H H 1 8.062 . . . . . . . . 93 R H . 51308 1 140 . 1 . 1 93 93 ARG N N 15 124.435 . . . . . . . . 93 R N . 51308 1 141 . 1 . 1 95 95 TYR H H 1 7.776 . . . . . . . . 95 Y H . 51308 1 142 . 1 . 1 95 95 TYR N N 15 119.761 . . . . . . . . 95 Y N . 51308 1 143 . 1 . 1 96 96 ILE H H 1 8.885 . . . . . . . . 96 I H . 51308 1 144 . 1 . 1 96 96 ILE N N 15 120.57 . . . . . . . . 96 I N . 51308 1 145 . 1 . 1 97 97 ASN H H 1 8.204 . . . . . . . . 97 N H . 51308 1 146 . 1 . 1 97 97 ASN N N 15 126.56 . . . . . . . . 97 N N . 51308 1 147 . 1 . 1 98 98 TYR H H 1 8.545 . . . . . . . . 98 Y H . 51308 1 148 . 1 . 1 98 98 TYR N N 15 122.234 . . . . . . . . 98 Y N . 51308 1 149 . 1 . 1 99 99 TYR H H 1 8.724 . . . . . . . . 99 Y H . 51308 1 150 . 1 . 1 99 99 TYR N N 15 120.188 . . . . . . . . 99 Y N . 51308 1 151 . 1 . 1 100 100 ASP H H 1 8.585 . . . . . . . . 100 D H . 51308 1 152 . 1 . 1 100 100 ASP N N 15 125.181 . . . . . . . . 100 D N . 51308 1 153 . 1 . 1 101 101 MET H H 1 8.954 . . . . . . . . 101 M H . 51308 1 154 . 1 . 1 101 101 MET N N 15 126.479 . . . . . . . . 101 M N . 51308 1 155 . 1 . 1 102 102 ASN H H 1 8.69 . . . . . . . . 102 N H . 51308 1 156 . 1 . 1 102 102 ASN N N 15 123.518 . . . . . . . . 102 N N . 51308 1 157 . 1 . 1 103 103 ALA H H 1 9.008 . . . . . . . . 103 A H . 51308 1 158 . 1 . 1 103 103 ALA N N 15 130.89 . . . . . . . . 103 A N . 51308 1 159 . 1 . 1 104 104 ALA H H 1 8.227 . . . . . . . . 104 A H . 51308 1 160 . 1 . 1 104 104 ALA N N 15 115.31 . . . . . . . . 104 A N . 51308 1 161 . 1 . 1 105 105 ASN H H 1 8.165 . . . . . . . . 105 N H . 51308 1 162 . 1 . 1 105 105 ASN N N 15 114.869 . . . . . . . . 105 N N . 51308 1 163 . 1 . 1 106 106 VAL H H 1 7.28 . . . . . . . . 106 V H . 51308 1 164 . 1 . 1 106 106 VAL N N 15 120.374 . . . . . . . . 106 V N . 51308 1 165 . 1 . 1 107 107 GLY H H 1 10.45 . . . . . . . . 107 G H . 51308 1 166 . 1 . 1 107 107 GLY N N 15 113.851 . . . . . . . . 107 G N . 51308 1 167 . 1 . 1 108 108 TRP H H 1 8.543 . . . . . . . . 108 W H . 51308 1 168 . 1 . 1 108 108 TRP N N 15 122.627 . . . . . . . . 108 W N . 51308 1 169 . 1 . 1 109 109 ASN H H 1 7.075 . . . . . . . . 109 N H . 51308 1 170 . 1 . 1 109 109 ASN N N 15 127.028 . . . . . . . . 109 N N . 51308 1 171 . 1 . 1 110 110 ASN H H 1 7.101 . . . . . . . . 110 N H . 51308 1 172 . 1 . 1 110 110 ASN N N 15 105.388 . . . . . . . . 110 N N . 51308 1 173 . 1 . 1 111 111 SER H H 1 7.513 . . . . . . . . 111 S H . 51308 1 174 . 1 . 1 111 111 SER N N 15 114.493 . . . . . . . . 111 S N . 51308 1 175 . 1 . 1 112 112 THR H H 1 8.401 . . . . . . . . 112 T H . 51308 1 176 . 1 . 1 112 112 THR N N 15 110.966 . . . . . . . . 112 T N . 51308 1 177 . 1 . 1 113 113 PHE H H 1 7.983 . . . . . . . . 113 F H . 51308 1 178 . 1 . 1 113 113 PHE N N 15 118.611 . . . . . . . . 113 F N . 51308 1 179 . 1 . 1 114 114 ALA H H 1 7.262 . . . . . . . . 114 A H . 51308 1 180 . 1 . 1 114 114 ALA N N 15 127.753 . . . . . . . . 114 A N . 51308 1 stop_ save_