################################### # 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 53468 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'EcMscL WT 1H detected' _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 2 '3D hCANH' . . . 53468 1 3 '3D hCONH' . . . 53468 1 4 '4D hCACONH' . . . 53468 1 5 '4D hCOCANH' . . . 53468 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 . . 53468 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 34 34 SER H H 1 8.29 . . . . . . . . 34 SER H . 53468 1 2 . 1 . 1 34 34 SER C C 13 177.09 . . . . . . . . 34 SER CO . 53468 1 3 . 1 . 1 34 34 SER CA C 13 62.06 . . . . . . . . 34 SER CA . 53468 1 4 . 1 . 1 34 34 SER N N 15 113.82 . . . . . . . . 34 SER N . 53468 1 5 . 1 . 1 35 35 SER H H 1 7.59 . . . . . . . . 35 SER H . 53468 1 6 . 1 . 1 35 35 SER CA C 13 59.33 . . . . . . . . 35 SER CA . 53468 1 7 . 1 . 1 35 35 SER N N 15 114.96 . . . . . . . . 35 SER N . 53468 1 8 . 1 . 1 59 59 VAL H H 1 8.32 . . . . . . . . 59 VAL H . 53468 1 9 . 1 . 1 59 59 VAL C C 13 175.25 . . . . . . . . 59 VAL CO . 53468 1 10 . 1 . 1 59 59 VAL CA C 13 59.37 . . . . . . . . 59 VAL CA . 53468 1 11 . 1 . 1 59 59 VAL N N 15 117.01 . . . . . . . . 59 VAL N . 53468 1 12 . 1 . 1 60 60 THR H H 1 9.39 . . . . . . . . 60 THR H . 53468 1 13 . 1 . 1 60 60 THR C C 13 173.96 . . . . . . . . 60 THR CO . 53468 1 14 . 1 . 1 60 60 THR CA C 13 63.18 . . . . . . . . 60 THR CA . 53468 1 15 . 1 . 1 60 60 THR N N 15 126.66 . . . . . . . . 60 THR N . 53468 1 16 . 1 . 1 61 61 LEU H H 1 9.11 . . . . . . . . 61 LEU H . 53468 1 17 . 1 . 1 61 61 LEU C C 13 173.59 . . . . . . . . 61 LEU CO . 53468 1 18 . 1 . 1 61 61 LEU CA C 13 54.97 . . . . . . . . 61 LEU CA . 53468 1 19 . 1 . 1 61 61 LEU N N 15 127.05 . . . . . . . . 61 LEU N . 53468 1 20 . 1 . 1 62 62 ARG H H 1 7.54 . . . . . . . . 62 ARG H . 53468 1 21 . 1 . 1 62 62 ARG C C 13 176.32 . . . . . . . . 62 ARG CO . 53468 1 22 . 1 . 1 62 62 ARG CA C 13 55.59 . . . . . . . . 62 ARG CA . 53468 1 23 . 1 . 1 62 62 ARG N N 15 117.16 . . . . . . . . 62 ARG N . 53468 1 24 . 1 . 1 63 63 ASP H H 1 8.85 . . . . . . . . 63 ASP H . 53468 1 25 . 1 . 1 63 63 ASP C C 13 174.46 . . . . . . . . 63 ASP CO . 53468 1 26 . 1 . 1 63 63 ASP CA C 13 54.26 . . . . . . . . 63 ASP CA . 53468 1 27 . 1 . 1 63 63 ASP N N 15 126.3 . . . . . . . . 63 ASP N . 53468 1 28 . 1 . 1 64 64 ALA H H 1 8.84 . . . . . . . . 64 ALA H . 53468 1 29 . 1 . 1 64 64 ALA C C 13 176.78 . . . . . . . . 64 ALA CO . 53468 1 30 . 1 . 1 64 64 ALA CA C 13 52.77 . . . . . . . . 64 ALA CA . 53468 1 31 . 1 . 1 64 64 ALA N N 15 123.54 . . . . . . . . 64 ALA N . 53468 1 32 . 1 . 1 65 65 GLN H H 1 8.32 . . . . . . . . 65 GLN H . 53468 1 33 . 1 . 1 65 65 GLN C C 13 177.38 . . . . . . . . 65 GLN CO . 53468 1 34 . 1 . 1 65 65 GLN CA C 13 53.9 . . . . . . . . 65 GLN CA . 53468 1 35 . 1 . 1 65 65 GLN N N 15 121.27 . . . . . . . . 65 GLN N . 53468 1 36 . 1 . 1 66 66 GLY H H 1 9.05 . . . . . . . . 66 GLY H . 53468 1 37 . 1 . 1 66 66 GLY C C 13 175.96 . . . . . . . . 66 GLY CO . 53468 1 38 . 1 . 1 66 66 GLY CA C 13 46.99 . . . . . . . . 66 GLY CA . 53468 1 39 . 1 . 1 66 66 GLY N N 15 116.4 . . . . . . . . 66 GLY N . 53468 1 40 . 1 . 1 67 67 ASP H H 1 8.98 . . . . . . . . 67 ASP H . 53468 1 41 . 1 . 1 67 67 ASP C C 13 175.19 . . . . . . . . 67 ASP CO . 53468 1 42 . 1 . 1 67 67 ASP CA C 13 54.26 . . . . . . . . 67 ASP CA . 53468 1 43 . 1 . 1 67 67 ASP N N 15 126.96 . . . . . . . . 67 ASP N . 53468 1 44 . 1 . 1 68 68 ILE H H 1 8.28 . . . . . . . . 68 ILE H . 53468 1 45 . 1 . 1 68 68 ILE C C 13 175.79 . . . . . . . . 68 ILE CO . 53468 1 46 . 1 . 1 68 68 ILE CA C 13 58.07 . . . . . . . . 68 ILE CA . 53468 1 47 . 1 . 1 68 68 ILE N N 15 124.77 . . . . . . . . 68 ILE N . 53468 1 48 . 1 . 1 70 70 ALA H H 1 8.72 . . . . . . . . 70 ALA H . 53468 1 49 . 1 . 1 70 70 ALA C C 13 177.01 . . . . . . . . 70 ALA CO . 53468 1 50 . 1 . 1 70 70 ALA CA C 13 51.99 . . . . . . . . 70 ALA CA . 53468 1 51 . 1 . 1 70 70 ALA N N 15 121.7 . . . . . . . . 70 ALA N . 53468 1 52 . 1 . 1 71 71 VAL H H 1 8.89 . . . . . . . . 71 VAL H . 53468 1 53 . 1 . 1 71 71 VAL C C 13 177.94 . . . . . . . . 71 VAL CO . 53468 1 54 . 1 . 1 71 71 VAL CA C 13 62.13 . . . . . . . . 71 VAL CA . 53468 1 55 . 1 . 1 71 71 VAL N N 15 122.39 . . . . . . . . 71 VAL N . 53468 1 56 . 1 . 1 72 72 VAL H H 1 8.88 . . . . . . . . 72 VAL H . 53468 1 57 . 1 . 1 72 72 VAL C C 13 174.77 . . . . . . . . 72 VAL CO . 53468 1 58 . 1 . 1 72 72 VAL CA C 13 60.32 . . . . . . . . 72 VAL CA . 53468 1 59 . 1 . 1 72 72 VAL N N 15 128.78 . . . . . . . . 72 VAL N . 53468 1 60 . 1 . 1 73 73 MET H H 1 9.11 . . . . . . . . 73 MET H . 53468 1 61 . 1 . 1 73 73 MET C C 13 173.85 . . . . . . . . 73 MET CO . 53468 1 62 . 1 . 1 73 73 MET CA C 13 53.85 . . . . . . . . 73 MET CA . 53468 1 63 . 1 . 1 73 73 MET N N 15 123.81 . . . . . . . . 73 MET N . 53468 1 64 . 1 . 1 74 74 HIS H H 1 8.22 . . . . . . . . 74 HIS H . 53468 1 65 . 1 . 1 74 74 HIS C C 13 176.29 . . . . . . . . 74 HIS CO . 53468 1 66 . 1 . 1 74 74 HIS CA C 13 57.2 . . . . . . . . 74 HIS CA . 53468 1 67 . 1 . 1 74 74 HIS N N 15 117.89 . . . . . . . . 74 HIS N . 53468 1 68 . 1 . 1 75 75 TYR H H 1 7.87 . . . . . . . . 75 TYR H . 53468 1 69 . 1 . 1 75 75 TYR CA C 13 59.47 . . . . . . . . 75 TYR CA . 53468 1 70 . 1 . 1 75 75 TYR N N 15 118.2 . . . . . . . . 75 TYR N . 53468 1 71 . 1 . 1 76 76 GLY H H 1 7.8 . . . . . . . . 76 GLY H . 53468 1 72 . 1 . 1 76 76 GLY CA C 13 47.24 . . . . . . . . 76 GLY CA . 53468 1 73 . 1 . 1 76 76 GLY N N 15 111.33 . . . . . . . . 76 GLY N . 53468 1 74 . 1 . 1 77 77 VAL H H 1 7.51 . . . . . . . . 77 VAL H . 53468 1 75 . 1 . 1 77 77 VAL C C 13 175.41 . . . . . . . . 77 VAL CO . 53468 1 76 . 1 . 1 77 77 VAL CA C 13 65.97 . . . . . . . . 77 VAL CA . 53468 1 77 . 1 . 1 77 77 VAL N N 15 121.99 . . . . . . . . 77 VAL N . 53468 1 78 . 1 . 1 79 79 ILE H H 1 8.4 . . . . . . . . 79 ILE H . 53468 1 79 . 1 . 1 79 79 ILE C C 13 177.09 . . . . . . . . 79 ILE CO . 53468 1 80 . 1 . 1 79 79 ILE CA C 13 64.75 . . . . . . . . 79 ILE CA . 53468 1 81 . 1 . 1 79 79 ILE N N 15 117.84 . . . . . . . . 79 ILE N . 53468 1 82 . 1 . 1 80 80 GLN H H 1 8.16 . . . . . . . . 80 GLN H . 53468 1 83 . 1 . 1 80 80 GLN C C 13 178.59 . . . . . . . . 80 GLN CO . 53468 1 84 . 1 . 1 80 80 GLN CA C 13 58.88 . . . . . . . . 80 GLN CA . 53468 1 85 . 1 . 1 80 80 GLN N N 15 119.37 . . . . . . . . 80 GLN N . 53468 1 86 . 1 . 1 81 81 ASN H H 1 7.96 . . . . . . . . 81 ASN H . 53468 1 87 . 1 . 1 81 81 ASN C C 13 177.31 . . . . . . . . 81 ASN CO . 53468 1 88 . 1 . 1 81 81 ASN CA C 13 56.19 . . . . . . . . 81 ASN CA . 53468 1 89 . 1 . 1 81 81 ASN N N 15 116.34 . . . . . . . . 81 ASN N . 53468 1 90 . 1 . 1 113 113 PRO C C 13 176.36 . . . . . . . . 113 PRO CO . 53468 1 91 . 1 . 1 114 114 ALA H H 1 9.09 . . . . . . . . 114 ALA H . 53468 1 92 . 1 . 1 114 114 ALA C C 13 174.36 . . . . . . . . 114 ALA CO . 53468 1 93 . 1 . 1 114 114 ALA CA C 13 50.52 . . . . . . . . 114 ALA CA . 53468 1 94 . 1 . 1 114 114 ALA N N 15 126.132 . . . . . . . . 114 ALA N . 53468 1 95 . 1 . 1 115 115 PRO C C 13 177.7 . . . . . . . . 115 PRO CO . 53468 1 96 . 1 . 1 115 115 PRO CA C 13 62.79 . . . . . . . . 115 PRO CA . 53468 1 97 . 1 . 1 116 116 THR H H 1 8.35 . . . . . . . . 116 THR H . 53468 1 98 . 1 . 1 116 116 THR C C 13 177.72 . . . . . . . . 116 THR CO . 53468 1 99 . 1 . 1 116 116 THR CA C 13 60.4 . . . . . . . . 116 THR CA . 53468 1 100 . 1 . 1 116 116 THR N N 15 114.27 . . . . . . . . 116 THR N . 53468 1 101 . 1 . 1 117 117 LYS H H 1 8.92 . . . . . . . . 117 LYS H . 53468 1 102 . 1 . 1 117 117 LYS C C 13 175.22 . . . . . . . . 117 LYS CO . 53468 1 103 . 1 . 1 117 117 LYS CA C 13 58.69 . . . . . . . . 117 LYS CA . 53468 1 104 . 1 . 1 117 117 LYS N N 15 120.36 . . . . . . . . 117 LYS N . 53468 1 105 . 1 . 1 118 118 GLU H H 1 9.44 . . . . . . . . 118 GLU H . 53468 1 106 . 1 . 1 118 118 GLU C C 13 180.05 . . . . . . . . 118 GLU CO . 53468 1 107 . 1 . 1 118 118 GLU CA C 13 60.93 . . . . . . . . 118 GLU CA . 53468 1 108 . 1 . 1 118 118 GLU N N 15 118.1 . . . . . . . . 118 GLU N . 53468 1 109 . 1 . 1 119 119 GLU H H 1 8.09 . . . . . . . . 119 GLU H . 53468 1 110 . 1 . 1 119 119 GLU C C 13 177.76 . . . . . . . . 119 GLU CO . 53468 1 111 . 1 . 1 119 119 GLU CA C 13 59.5 . . . . . . . . 119 GLU CA . 53468 1 112 . 1 . 1 119 119 GLU N N 15 119.87 . . . . . . . . 119 GLU N . 53468 1 113 . 1 . 1 120 120 VAL H H 1 8.36 . . . . . . . . 120 VAL H . 53468 1 114 . 1 . 1 120 120 VAL C C 13 179.82 . . . . . . . . 120 VAL CO . 53468 1 115 . 1 . 1 120 120 VAL CA C 13 66.6 . . . . . . . . 120 VAL CA . 53468 1 116 . 1 . 1 120 120 VAL N N 15 122.35 . . . . . . . . 120 VAL N . 53468 1 117 . 1 . 1 121 121 LEU H H 1 8.02 . . . . . . . . 121 LEU H . 53468 1 118 . 1 . 1 121 121 LEU C C 13 179.34 . . . . . . . . 121 LEU CO . 53468 1 119 . 1 . 1 121 121 LEU CA C 13 57.92 . . . . . . . . 121 LEU CA . 53468 1 120 . 1 . 1 121 121 LEU N N 15 121.19 . . . . . . . . 121 LEU N . 53468 1 121 . 1 . 1 122 122 LEU H H 1 8.83 . . . . . . . . 122 LEU H . 53468 1 122 . 1 . 1 122 122 LEU C C 13 179.35 . . . . . . . . 122 LEU CO . 53468 1 123 . 1 . 1 122 122 LEU CA C 13 57.53 . . . . . . . . 122 LEU CA . 53468 1 124 . 1 . 1 122 122 LEU N N 15 117.71 . . . . . . . . 122 LEU N . 53468 1 125 . 1 . 1 123 123 THR H H 1 8.17 . . . . . . . . 123 THR H . 53468 1 126 . 1 . 1 123 123 THR C C 13 178.7 . . . . . . . . 123 THR CO . 53468 1 127 . 1 . 1 123 123 THR CA C 13 67.09 . . . . . . . . 123 THR CA . 53468 1 128 . 1 . 1 123 123 THR N N 15 116.77 . . . . . . . . 123 THR N . 53468 1 129 . 1 . 1 124 124 GLU H H 1 7.87 . . . . . . . . 124 GLU H . 53468 1 130 . 1 . 1 124 124 GLU C C 13 174.91 . . . . . . . . 124 GLU CO . 53468 1 131 . 1 . 1 124 124 GLU CA C 13 59.59 . . . . . . . . 124 GLU CA . 53468 1 132 . 1 . 1 124 124 GLU N N 15 121.29 . . . . . . . . 124 GLU N . 53468 1 133 . 1 . 1 126 126 ARG H H 1 8.44 . . . . . . . . 126 ARG H . 53468 1 134 . 1 . 1 126 126 ARG C C 13 178.71 . . . . . . . . 126 ARG CO . 53468 1 135 . 1 . 1 126 126 ARG CA C 13 60.1 . . . . . . . . 126 ARG CA . 53468 1 136 . 1 . 1 126 126 ARG N N 15 120.22 . . . . . . . . 126 ARG N . 53468 1 137 . 1 . 1 127 127 ASP H H 1 8.84 . . . . . . . . 127 ASP H . 53468 1 138 . 1 . 1 127 127 ASP C C 13 178.97 . . . . . . . . 127 ASP CO . 53468 1 139 . 1 . 1 127 127 ASP CA C 13 57.5 . . . . . . . . 127 ASP CA . 53468 1 140 . 1 . 1 127 127 ASP N N 15 119.83 . . . . . . . . 127 ASP N . 53468 1 141 . 1 . 1 128 128 LEU H H 1 8.76 . . . . . . . . 128 LEU H . 53468 1 142 . 1 . 1 128 128 LEU C C 13 178.98 . . . . . . . . 128 LEU CO . 53468 1 143 . 1 . 1 128 128 LEU CA C 13 59.27 . . . . . . . . 128 LEU CA . 53468 1 144 . 1 . 1 128 128 LEU N N 15 121.34 . . . . . . . . 128 LEU N . 53468 1 stop_ save_