################################### # 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 53469 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'EcMscL G22S 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' . . . 53469 1 3 '3D hCONH' . . . 53469 1 4 '3D hCAcoNH' . . . 53469 1 5 '3D hCOcaNH' . . . 53469 1 6 '4D hCXCANH' . . . 53469 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 . . 53469 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 33 33 VAL H H 1 8.31 . . . . . . . . 33 VAL H . 53469 1 2 . 1 . 1 33 33 VAL C C 13 177.05 . . . . . . . . 33 VAL CO . 53469 1 3 . 1 . 1 33 33 VAL CA C 13 66.94 . . . . . . . . 33 VAL CA . 53469 1 4 . 1 . 1 33 33 VAL N N 15 119.05 . . . . . . . . 33 VAL N . 53469 1 5 . 1 . 1 34 34 SER H H 1 8.22 . . . . . . . . 34 SER H . 53469 1 6 . 1 . 1 34 34 SER CA C 13 61.76 . . . . . . . . 34 SER CA . 53469 1 7 . 1 . 1 34 34 SER N N 15 113.82 . . . . . . . . 34 SER N . 53469 1 8 . 1 . 1 58 58 ALA H H 1 8.51 . . . . . . . . 58 ALA H . 53469 1 9 . 1 . 1 58 58 ALA CA C 13 51.58 . . . . . . . . 58 ALA CA . 53469 1 10 . 1 . 1 58 58 ALA N N 15 130.11 . . . . . . . . 58 ALA N . 53469 1 11 . 1 . 1 62 62 ARG H H 1 8.38 . . . . . . . . 62 ARG H . 53469 1 12 . 1 . 1 62 62 ARG C C 13 177.25 . . . . . . . . 62 ARG CO . 53469 1 13 . 1 . 1 62 62 ARG CA C 13 55.7 . . . . . . . . 62 ARG CA . 53469 1 14 . 1 . 1 62 62 ARG N N 15 117.4 . . . . . . . . 62 ARG N . 53469 1 15 . 1 . 1 63 63 ASP H H 1 9.14 . . . . . . . . 63 ASP H . 53469 1 16 . 1 . 1 63 63 ASP C C 13 174.35 . . . . . . . . 63 ASP CO . 53469 1 17 . 1 . 1 63 63 ASP CA C 13 53.55 . . . . . . . . 63 ASP CA . 53469 1 18 . 1 . 1 63 63 ASP N N 15 125.78 . . . . . . . . 63 ASP N . 53469 1 19 . 1 . 1 64 64 ALA H H 1 8.92 . . . . . . . . 64 ALA H . 53469 1 20 . 1 . 1 64 64 ALA CA C 13 54.17 . . . . . . . . 64 ALA CA . 53469 1 21 . 1 . 1 64 64 ALA N N 15 122 . . . . . . . . 64 ALA N . 53469 1 22 . 1 . 1 73 73 MET H H 1 9.15 . . . . . . . . 73 MET H . 53469 1 23 . 1 . 1 73 73 MET CA C 13 54.01 . . . . . . . . 73 MET CA . 53469 1 24 . 1 . 1 73 73 MET N N 15 124.51 . . . . . . . . 73 MET N . 53469 1 25 . 1 . 1 77 77 VAL H H 1 8.15 . . . . . . . . 77 VAL H . 53469 1 26 . 1 . 1 77 77 VAL C C 13 179.31 . . . . . . . . 77 VAL CO . 53469 1 27 . 1 . 1 77 77 VAL CA C 13 66.16 . . . . . . . . 77 VAL CA . 53469 1 28 . 1 . 1 77 77 VAL N N 15 121.61 . . . . . . . . 77 VAL N . 53469 1 29 . 1 . 1 78 78 PHE H H 1 8.27 . . . . . . . . 78 PHE H . 53469 1 30 . 1 . 1 78 78 PHE C C 13 178.88 . . . . . . . . 78 PHE CO . 53469 1 31 . 1 . 1 78 78 PHE CA C 13 61.24 . . . . . . . . 78 PHE CA . 53469 1 32 . 1 . 1 78 78 PHE CB C 13 42.31 . . . . . . . . 78 PHE CB . 53469 1 33 . 1 . 1 78 78 PHE N N 15 119.02 . . . . . . . . 78 PHE N . 53469 1 34 . 1 . 1 79 79 ILE H H 1 8.41 . . . . . . . . 79 ILE H . 53469 1 35 . 1 . 1 79 79 ILE C C 13 177.46 . . . . . . . . 79 ILE CO . 53469 1 36 . 1 . 1 79 79 ILE CA C 13 64.074 . . . . . . . . 79 ILE CA . 53469 1 37 . 1 . 1 79 79 ILE N N 15 118.03 . . . . . . . . 79 ILE N . 53469 1 38 . 1 . 1 80 80 GLN H H 1 8.08 . . . . . . . . 80 GLN H . 53469 1 39 . 1 . 1 80 80 GLN C C 13 178.47 . . . . . . . . 80 GLN CO . 53469 1 40 . 1 . 1 80 80 GLN CA C 13 59.29 . . . . . . . . 80 GLN CA . 53469 1 41 . 1 . 1 80 80 GLN CB C 13 27.66 . . . . . . . . 80 GLN CB . 53469 1 42 . 1 . 1 80 80 GLN N N 15 119.22 . . . . . . . . 80 GLN N . 53469 1 43 . 1 . 1 81 81 ASN H H 1 8.55 . . . . . . . . 81 ASN H . 53469 1 44 . 1 . 1 81 81 ASN CA C 13 56.57 . . . . . . . . 81 ASN CA . 53469 1 45 . 1 . 1 81 81 ASN N N 15 116.45 . . . . . . . . 81 ASN N . 53469 1 46 . 1 . 1 113 113 PRO C C 13 176.36 . . . . . . . . 113 PRO CO . 53469 1 47 . 1 . 1 114 114 ALA H H 1 8.48 . . . . . . . . 114 ALA H . 53469 1 48 . 1 . 1 114 114 ALA CA C 13 49.97 . . . . . . . . 114 ALA CA . 53469 1 49 . 1 . 1 114 114 ALA CB C 13 25.3 . . . . . . . . 114 ALA CB . 53469 1 50 . 1 . 1 114 114 ALA N N 15 125.66 . . . . . . . . 114 ALA N . 53469 1 51 . 1 . 1 116 116 THR H H 1 8.41 . . . . . . . . 116 THR H . 53469 1 52 . 1 . 1 116 116 THR C C 13 177.63 . . . . . . . . 116 THR CO . 53469 1 53 . 1 . 1 116 116 THR CA C 13 60.4 . . . . . . . . 116 THR CA . 53469 1 54 . 1 . 1 116 116 THR N N 15 113.85 . . . . . . . . 116 THR N . 53469 1 55 . 1 . 1 117 117 LYS H H 1 8.94 . . . . . . . . 117 LYS H . 53469 1 56 . 1 . 1 117 117 LYS C C 13 175.17 . . . . . . . . 117 LYS CO . 53469 1 57 . 1 . 1 117 117 LYS CA C 13 58.82 . . . . . . . . 117 LYS CA . 53469 1 58 . 1 . 1 117 117 LYS N N 15 120.79 . . . . . . . . 117 LYS N . 53469 1 59 . 1 . 1 118 118 GLU H H 1 9.18 . . . . . . . . 118 GLU H . 53469 1 60 . 1 . 1 118 118 GLU C C 13 179.67 . . . . . . . . 118 GLU CO . 53469 1 61 . 1 . 1 118 118 GLU CA C 13 60.57 . . . . . . . . 118 GLU CA . 53469 1 62 . 1 . 1 118 118 GLU N N 15 117.63 . . . . . . . . 118 GLU N . 53469 1 63 . 1 . 1 119 119 GLU H H 1 8.18 . . . . . . . . 119 GLU H . 53469 1 64 . 1 . 1 119 119 GLU CA C 13 59.16 . . . . . . . . 119 GLU CA . 53469 1 65 . 1 . 1 119 119 GLU N N 15 120.1 . . . . . . . . 119 GLU N . 53469 1 66 . 1 . 1 120 120 VAL H H 1 8.44 . . . . . . . . 120 VAL H . 53469 1 67 . 1 . 1 120 120 VAL C C 13 179.74 . . . . . . . . 120 VAL CO . 53469 1 68 . 1 . 1 120 120 VAL CA C 13 66.61 . . . . . . . . 120 VAL CA . 53469 1 69 . 1 . 1 120 120 VAL N N 15 122.66 . . . . . . . . 120 VAL N . 53469 1 70 . 1 . 1 121 121 LEU H H 1 8.14 . . . . . . . . 121 LEU H . 53469 1 71 . 1 . 1 121 121 LEU C C 13 179.34 . . . . . . . . 121 LEU CO . 53469 1 72 . 1 . 1 121 121 LEU CA C 13 57.71 . . . . . . . . 121 LEU CA . 53469 1 73 . 1 . 1 121 121 LEU CB C 13 42.31 . . . . . . . . 121 LEU CB . 53469 1 74 . 1 . 1 121 121 LEU N N 15 121.04 . . . . . . . . 121 LEU N . 53469 1 75 . 1 . 1 122 122 LEU H H 1 8.74 . . . . . . . . 122 LEU H . 53469 1 76 . 1 . 1 122 122 LEU C C 13 179.46 . . . . . . . . 122 LEU CO . 53469 1 77 . 1 . 1 122 122 LEU CA C 13 57.41 . . . . . . . . 122 LEU CA . 53469 1 78 . 1 . 1 122 122 LEU CB C 13 42.32 . . . . . . . . 122 LEU CB . 53469 1 79 . 1 . 1 122 122 LEU N N 15 117.52 . . . . . . . . 122 LEU N . 53469 1 80 . 1 . 1 123 123 THR H H 1 8.17 . . . . . . . . 123 THR H . 53469 1 81 . 1 . 1 123 123 THR C C 13 178.56 . . . . . . . . 123 THR CO . 53469 1 82 . 1 . 1 123 123 THR CA C 13 67.12 . . . . . . . . 123 THR CA . 53469 1 83 . 1 . 1 123 123 THR N N 15 117.12 . . . . . . . . 123 THR N . 53469 1 84 . 1 . 1 124 124 GLU H H 1 7.89 . . . . . . . . 124 GLU H . 53469 1 85 . 1 . 1 124 124 GLU C C 13 175.02 . . . . . . . . 124 GLU CO . 53469 1 86 . 1 . 1 124 124 GLU CA C 13 59.42 . . . . . . . . 124 GLU CA . 53469 1 87 . 1 . 1 124 124 GLU N N 15 121.26 . . . . . . . . 124 GLU N . 53469 1 88 . 1 . 1 125 125 ILE H H 1 8.57 . . . . . . . . 125 ILE H . 53469 1 89 . 1 . 1 125 125 ILE C C 13 179.59 . . . . . . . . 125 ILE CO . 53469 1 90 . 1 . 1 125 125 ILE CA C 13 65.8 . . . . . . . . 125 ILE CA . 53469 1 91 . 1 . 1 125 125 ILE N N 15 119.85 . . . . . . . . 125 ILE N . 53469 1 92 . 1 . 1 126 126 ARG H H 1 8.46 . . . . . . . . 126 ARG H . 53469 1 93 . 1 . 1 126 126 ARG CA C 13 60.02 . . . . . . . . 126 ARG CA . 53469 1 94 . 1 . 1 126 126 ARG N N 15 120.14 . . . . . . . . 126 ARG N . 53469 1 95 . 1 . 1 127 127 ASP H H 1 8.82 . . . . . . . . 127 ASP H . 53469 1 96 . 1 . 1 127 127 ASP C C 13 178.89 . . . . . . . . 127 ASP CO . 53469 1 97 . 1 . 1 127 127 ASP CA C 13 57.47 . . . . . . . . 127 ASP CA . 53469 1 98 . 1 . 1 127 127 ASP CB C 13 38.73 . . . . . . . . 127 ASP CB . 53469 1 99 . 1 . 1 127 127 ASP N N 15 119.93 . . . . . . . . 127 ASP N . 53469 1 100 . 1 . 1 128 128 LEU H H 1 8.73 . . . . . . . . 128 LEU H . 53469 1 101 . 1 . 1 128 128 LEU C C 13 179.06 . . . . . . . . 128 LEU CO . 53469 1 102 . 1 . 1 128 128 LEU CA C 13 59.49 . . . . . . . . 128 LEU CA . 53469 1 103 . 1 . 1 128 128 LEU N N 15 121.21 . . . . . . . . 128 LEU N . 53469 1 stop_ save_