################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15138 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err 0.15 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 'Standard deviations in SPARKY assignment table.' _Assigned_chem_shift_list.Details 'Specific errors in table.' _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 '3D NCACX' . . . 15138 1 2 '3D NCOCX' . . . 15138 1 3 '2D CC DARR' . . . 15138 1 4 '3D NCOCX' . . . 15138 1 5 '2D NN PDSD' . . . 15138 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 $SPARKY . . 15138 1 2 $NMRPipe . . 15138 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 1 1 GLY C C 13 171.2 0.22 . 1 . . . . 1 G C . 15138 1 2 . 1 1 1 1 GLY CA C 13 44.3 0.08 . 1 . . . . 1 G CA . 15138 1 3 . 1 1 2 2 VAL C C 13 175.4 0.15 . 1 . . . . 2 V C . 15138 1 4 . 1 1 2 2 VAL CA C 13 65.3 0.08 . 1 . . . . 2 V CA . 15138 1 5 . 1 1 2 2 VAL CB C 13 32.9 0.05 . 1 . . . . 2 V CB . 15138 1 6 . 1 1 2 2 VAL CG1 C 13 22.6 0.16 . 2 . . . . 2 V CG1 . 15138 1 7 . 1 1 2 2 VAL CG2 C 13 22.0 0.04 . 2 . . . . 2 V CG2 . 15138 1 8 . 1 1 2 2 VAL N N 15 124.7 0.33 . 1 . . . . 2 V N . 15138 1 9 . 1 1 3 3 ILE C C 13 174.8 0.12 . 1 . . . . 3 I C . 15138 1 10 . 1 1 3 3 ILE CA C 13 57.7 0.10 . 1 . . . . 3 I CA . 15138 1 11 . 1 1 3 3 ILE CB C 13 40.5 0.13 . 1 . . . . 3 I CB . 15138 1 12 . 1 1 3 3 ILE CG1 C 13 27.2 0.00 . 1 . . . . 3 I CG1 . 15138 1 13 . 1 1 3 3 ILE CG2 C 13 17.7 0.05 . 1 . . . . 3 I CG2 . 15138 1 14 . 1 1 3 3 ILE CD1 C 13 14.6 0.00 . 1 . . . . 3 I CD . 15138 1 15 . 1 1 3 3 ILE N N 15 113.6 0.13 . 1 . . . . 3 I N . 15138 1 16 . 1 1 4 4 ASP C C 13 177.1 0.09 . 1 . . . . 4 D C . 15138 1 17 . 1 1 4 4 ASP CA C 13 54.6 0.16 . 1 . . . . 4 D CA . 15138 1 18 . 1 1 4 4 ASP CB C 13 41.1 0.07 . 1 . . . . 4 D CB . 15138 1 19 . 1 1 4 4 ASP N N 15 124.0 0.26 . 1 . . . . 4 D N . 15138 1 20 . 1 1 5 5 THR C C 13 177.0 0.12 . 1 . . . . 5 T C . 15138 1 21 . 1 1 5 5 THR CA C 13 62.3 0.17 . 1 . . . . 5 T CA . 15138 1 22 . 1 1 5 5 THR CB C 13 69.0 0.10 . 1 . . . . 5 T CB . 15138 1 23 . 1 1 5 5 THR CG2 C 13 22.8 0.05 . 1 . . . . 5 T CG . 15138 1 24 . 1 1 5 5 THR N N 15 115.9 0.27 . 1 . . . . 5 T N . 15138 1 25 . 1 1 6 6 SER C C 13 176.8 0.03 . 1 . . . . 6 S C . 15138 1 26 . 1 1 6 6 SER CA C 13 62.5 0.11 . 1 . . . . 6 S CA . 15138 1 27 . 1 1 6 6 SER N N 15 122.2 0.20 . 1 . . . . 6 S N . 15138 1 28 . 1 1 7 7 ALA C C 13 180.5 0.14 . 1 . . . . 7 A C . 15138 1 29 . 1 1 7 7 ALA CA C 13 54.4 0.07 . 1 . . . . 7 A CA . 15138 1 30 . 1 1 7 7 ALA CB C 13 18.8 0.06 . 1 . . . . 7 A CB . 15138 1 31 . 1 1 7 7 ALA N N 15 124.6 0.23 . 1 . . . . 7 A N . 15138 1 32 . 1 1 8 8 VAL C C 13 176.6 0.09 . 1 . . . . 8 V C . 15138 1 33 . 1 1 8 8 VAL CA C 13 65.8 0.06 . 1 . . . . 8 V CA . 15138 1 34 . 1 1 8 8 VAL CB C 13 31.5 0.07 . 1 . . . . 8 V CB . 15138 1 35 . 1 1 8 8 VAL CG1 C 13 23.1 0.04 . 2 . . . . 8 V CG1 . 15138 1 36 . 1 1 8 8 VAL CG2 C 13 22.5 0.05 . 2 . . . . 8 V CG2 . 15138 1 37 . 1 1 8 8 VAL N N 15 117.8 0.18 . 1 . . . . 8 V N . 15138 1 38 . 1 1 9 9 GLU C C 13 179.3 0.08 . 1 . . . . 9 E C . 15138 1 39 . 1 1 9 9 GLU CA C 13 60.1 0.06 . 1 . . . . 9 E CA . 15138 1 40 . 1 1 9 9 GLU CB C 13 29.3 0.07 . 1 . . . . 9 E CB . 15138 1 41 . 1 1 9 9 GLU CG C 13 36.0 0.05 . 1 . . . . 9 E CG . 15138 1 42 . 1 1 9 9 GLU CD C 13 182.9 0.13 . 1 . . . . 9 E CD . 15138 1 43 . 1 1 9 9 GLU N N 15 120.2 0.18 . 1 . . . . 9 E N . 15138 1 44 . 1 1 10 10 SER C C 13 176.4 0.08 . 1 . . . . 10 S C . 15138 1 45 . 1 1 10 10 SER CA C 13 61.6 0.07 . 1 . . . . 10 S CA . 15138 1 46 . 1 1 10 10 SER CB C 13 62.8 0.05 . 1 . . . . 10 S CB . 15138 1 47 . 1 1 10 10 SER N N 15 113.7 0.17 . 1 . . . . 10 S N . 15138 1 48 . 1 1 11 11 ALA C C 13 180.4 0.12 . 1 . . . . 11 A C . 15138 1 49 . 1 1 11 11 ALA CA C 13 55.1 0.08 . 1 . . . . 11 A CA . 15138 1 50 . 1 1 11 11 ALA CB C 13 19.6 0.04 . 1 . . . . 11 A CB . 15138 1 51 . 1 1 11 11 ALA N N 15 123.3 0.23 . 1 . . . . 11 A N . 15138 1 52 . 1 1 12 12 ILE C C 13 178.2 0.09 . 1 . . . . 12 I C . 15138 1 53 . 1 1 12 12 ILE CA C 13 64.7 0.11 . 1 . . . . 12 I CA . 15138 1 54 . 1 1 12 12 ILE CB C 13 36.4 0.09 . 1 . . . . 12 I CB . 15138 1 55 . 1 1 12 12 ILE CG1 C 13 29.8 0.09 . 1 . . . . 12 I CG1 . 15138 1 56 . 1 1 12 12 ILE CG2 C 13 18.0 0.09 . 1 . . . . 12 I CG2 . 15138 1 57 . 1 1 12 12 ILE CD1 C 13 13.2 0.09 . 1 . . . . 12 I CD . 15138 1 58 . 1 1 12 12 ILE N N 15 117.8 0.19 . 1 . . . . 12 I N . 15138 1 59 . 1 1 13 13 THR C C 13 177.5 0.13 . 1 . . . . 13 T C . 15138 1 60 . 1 1 13 13 THR CA C 13 67.4 0.07 . 1 . . . . 13 T CA . 15138 1 61 . 1 1 13 13 THR CB C 13 68.4 0.06 . 1 . . . . 13 T CB . 15138 1 62 . 1 1 13 13 THR CG2 C 13 21.9 0.04 . 1 . . . . 13 T CG . 15138 1 63 . 1 1 13 13 THR N N 15 118.6 0.25 . 1 . . . . 13 T N . 15138 1 64 . 1 1 14 14 ASP C C 13 179.5 0.19 . 1 . . . . 14 D C . 15138 1 65 . 1 1 14 14 ASP CA C 13 57.7 0.11 . 1 . . . . 14 D CA . 15138 1 66 . 1 1 14 14 ASP CB C 13 40.9 0.09 . 1 . . . . 14 D CB . 15138 1 67 . 1 1 14 14 ASP CG C 13 177.3 0.02 . 1 . . . . 14 D CG . 15138 1 68 . 1 1 14 14 ASP N N 15 123.9 0.27 . 1 . . . . 14 D N . 15138 1 69 . 1 1 15 15 GLY C C 13 175.8 0.07 . 1 . . . . 15 G C . 15138 1 70 . 1 1 15 15 GLY CA C 13 47.6 0.12 . 1 . . . . 15 G CA . 15138 1 71 . 1 1 15 15 GLY N N 15 109.1 0.26 . 1 . . . . 15 G N . 15138 1 72 . 1 1 16 16 GLN C C 13 179.0 0.09 . 1 . . . . 16 Q C . 15138 1 73 . 1 1 16 16 GLN CA C 13 59.3 0.09 . 1 . . . . 16 Q CA . 15138 1 74 . 1 1 16 16 GLN CB C 13 28.5 0.05 . 1 . . . . 16 Q CB . 15138 1 75 . 1 1 16 16 GLN CG C 13 34.7 0.08 . 1 . . . . 16 Q CG . 15138 1 76 . 1 1 16 16 GLN CD C 13 177.9 0.08 . 1 . . . . 16 Q CD . 15138 1 77 . 1 1 16 16 GLN N N 15 121.6 0.25 . 1 . . . . 16 Q N . 15138 1 78 . 1 1 16 16 GLN NE2 N 15 107.7 0.24 . 1 . . . . 16 Q NE . 15138 1 79 . 1 1 17 17 GLY C C 13 176.9 0.05 . 1 . . . . 17 G C . 15138 1 80 . 1 1 17 17 GLY CA C 13 47.6 0.05 . 1 . . . . 17 G CA . 15138 1 81 . 1 1 17 17 GLY N N 15 107.4 0.16 . 1 . . . . 17 G N . 15138 1 82 . 1 1 18 18 ASP C C 13 178.8 0.15 . 1 . . . . 18 D C . 15138 1 83 . 1 1 18 18 ASP CA C 13 58.0 0.07 . 1 . . . . 18 D CA . 15138 1 84 . 1 1 18 18 ASP CB C 13 40.9 0.07 . 1 . . . . 18 D CB . 15138 1 85 . 1 1 18 18 ASP CG C 13 177.6 0.00 . 1 . . . . 18 D CG . 15138 1 86 . 1 1 18 18 ASP N N 15 124.3 0.13 . 1 . . . . 18 D N . 15138 1 87 . 1 1 19 19 MET C C 13 178.3 0.08 . 1 . . . . 19 M C . 15138 1 88 . 1 1 19 19 MET CA C 13 60.6 0.05 . 1 . . . . 19 M CA . 15138 1 89 . 1 1 19 19 MET CB C 13 35.3 0.05 . 1 . . . . 19 M CB . 15138 1 90 . 1 1 19 19 MET CG C 13 32.9 0.06 . 1 . . . . 19 M CG . 15138 1 91 . 1 1 19 19 MET CE C 13 18.0 0.03 . 1 . . . . 19 M CE . 15138 1 92 . 1 1 19 19 MET N N 15 118.5 0.23 . 1 . . . . 19 M N . 15138 1 93 . 1 1 20 20 LYS C C 13 180.0 0.09 . 1 . . . . 20 K C . 15138 1 94 . 1 1 20 20 LYS CA C 13 60.6 0.05 . 1 . . . . 20 K CA . 15138 1 95 . 1 1 20 20 LYS CB C 13 32.8 0.05 . 1 . . . . 20 K CB . 15138 1 96 . 1 1 20 20 LYS CG C 13 26.6 0.04 . 1 . . . . 20 K CG . 15138 1 97 . 1 1 20 20 LYS CD C 13 30.1 0.05 . 1 . . . . 20 K CD . 15138 1 98 . 1 1 20 20 LYS CE C 13 42.3 0.06 . 1 . . . . 20 K CE . 15138 1 99 . 1 1 20 20 LYS N N 15 118.4 0.14 . 1 . . . . 20 K N . 15138 1 100 . 1 1 20 20 LYS NZ N 15 33.5 0.15 . 1 . . . . 20 K NZ . 15138 1 101 . 1 1 21 21 ALA C C 13 179.5 0.11 . 1 . . . . 21 A C . 15138 1 102 . 1 1 21 21 ALA CA C 13 55.0 0.08 . 1 . . . . 21 A CA . 15138 1 103 . 1 1 21 21 ALA CB C 13 17.9 0.05 . 1 . . . . 21 A CB . 15138 1 104 . 1 1 21 21 ALA N N 15 123.5 0.17 . 1 . . . . 21 A N . 15138 1 105 . 1 1 22 22 ILE C C 13 178.0 0.11 . 1 . . . . 22 I C . 15138 1 106 . 1 1 22 22 ILE CA C 13 65.4 0.14 . 1 . . . . 22 I CA . 15138 1 107 . 1 1 22 22 ILE CB C 13 37.9 0.06 . 1 . . . . 22 I CB . 15138 1 108 . 1 1 22 22 ILE CG1 C 13 30.0 0.05 . 1 . . . . 22 I CG1 . 15138 1 109 . 1 1 22 22 ILE CG2 C 13 17.8 0.05 . 1 . . . . 22 I CG2 . 15138 1 110 . 1 1 22 22 ILE CD1 C 13 14.6 0.05 . 1 . . . . 22 I CD . 15138 1 111 . 1 1 22 22 ILE N N 15 117.2 0.22 . 1 . . . . 22 I N . 15138 1 112 . 1 1 23 23 GLY C C 13 175.7 0.08 . 1 . . . . 23 G C . 15138 1 113 . 1 1 23 23 GLY CA C 13 47.3 0.11 . 1 . . . . 23 G CA . 15138 1 114 . 1 1 23 23 GLY N N 15 106.6 0.21 . 1 . . . . 23 G N . 15138 1 115 . 1 1 24 24 GLY C C 13 176.9 0.03 . 1 . . . . 24 G C . 15138 1 116 . 1 1 24 24 GLY CA C 13 47.4 0.05 . 1 . . . . 24 G CA . 15138 1 117 . 1 1 24 24 GLY N N 15 108.2 0.13 . 1 . . . . 24 G N . 15138 1 118 . 1 1 25 25 TYR C C 13 179.6 0.12 . 1 . . . . 25 Y C . 15138 1 119 . 1 1 25 25 TYR CA C 13 58.9 0.13 . 1 . . . . 25 Y CA . 15138 1 120 . 1 1 25 25 TYR CB C 13 37.6 0.07 . 1 . . . . 25 Y CB . 15138 1 121 . 1 1 25 25 TYR CG C 13 129.3 0.09 . 1 . . . . 25 Y CG . 15138 1 122 . 1 1 25 25 TYR CD1 C 13 132.2 0.07 . 3 . . . . 25 Y CD1 . 15138 1 123 . 1 1 25 25 TYR CE1 C 13 118.8 0.08 . 3 . . . . 25 Y CE1 . 15138 1 124 . 1 1 25 25 TYR CZ C 13 157.9 0.06 . 1 . . . . 25 Y CZ . 15138 1 125 . 1 1 25 25 TYR N N 15 122.3 0.12 . 1 . . . . 25 Y N . 15138 1 126 . 1 1 26 26 ILE C C 13 179.3 0.11 . 1 . . . . 26 I C . 15138 1 127 . 1 1 26 26 ILE CA C 13 64.3 0.13 . 1 . . . . 26 I CA . 15138 1 128 . 1 1 26 26 ILE CB C 13 36.5 0.09 . 1 . . . . 26 I CB . 15138 1 129 . 1 1 26 26 ILE CG1 C 13 28.6 0.07 . 1 . . . . 26 I CG1 . 15138 1 130 . 1 1 26 26 ILE CG2 C 13 17.9 0.09 . 1 . . . . 26 I CG2 . 15138 1 131 . 1 1 26 26 ILE CD1 C 13 11.8 0.10 . 1 . . . . 26 I CD . 15138 1 132 . 1 1 26 26 ILE N N 15 119.5 0.17 . 1 . . . . 26 I N . 15138 1 133 . 1 1 27 27 VAL C C 13 177.3 0.15 . 1 . . . . 27 V C . 15138 1 134 . 1 1 27 27 VAL CA C 13 67.3 0.12 . 1 . . . . 27 V CA . 15138 1 135 . 1 1 27 27 VAL CB C 13 31.3 0.08 . 1 . . . . 27 V CB . 15138 1 136 . 1 1 27 27 VAL CG1 C 13 22.0 0.06 . 2 . . . . 27 V CG1 . 15138 1 137 . 1 1 27 27 VAL CG2 C 13 24.5 0.36 . 2 . . . . 27 V CG2 . 15138 1 138 . 1 1 27 27 VAL N N 15 119.5 0.21 . 1 . . . . 27 V N . 15138 1 139 . 1 1 28 28 GLY C C 13 177.0 0.00 . 1 . . . . 28 G C . 15138 1 140 . 1 1 28 28 GLY CA C 13 47.4 0.12 . 1 . . . . 28 G CA . 15138 1 141 . 1 1 28 28 GLY N N 15 105.9 0.18 . 1 . . . . 28 G N . 15138 1 142 . 1 1 29 29 ALA C C 13 179.2 0.08 . 1 . . . . 29 A C . 15138 1 143 . 1 1 29 29 ALA CA C 13 54.3 0.13 . 1 . . . . 29 A CA . 15138 1 144 . 1 1 29 29 ALA CB C 13 19.4 0.29 . 1 . . . . 29 A CB . 15138 1 145 . 1 1 29 29 ALA N N 15 122.3 0.14 . 1 . . . . 29 A N . 15138 1 146 . 1 1 30 30 LEU C C 13 179.9 0.08 . 1 . . . . 30 L C . 15138 1 147 . 1 1 30 30 LEU CA C 13 57.9 0.07 . 1 . . . . 30 L CA . 15138 1 148 . 1 1 30 30 LEU CB C 13 43.4 0.06 . 1 . . . . 30 L CB . 15138 1 149 . 1 1 30 30 LEU CG C 13 27.6 0.14 . 1 . . . . 30 L CG . 15138 1 150 . 1 1 30 30 LEU CD1 C 13 24.7 0.02 . 1 . . . . 30 L CD1 . 15138 1 151 . 1 1 30 30 LEU N N 15 119.4 0.08 . 1 . . . . 30 L N . 15138 1 152 . 1 1 31 31 VAL C C 13 176.7 1.39 . 1 . . . . 31 V C . 15138 1 153 . 1 1 31 31 VAL CA C 13 65.2 0.05 . 1 . . . . 31 V CA . 15138 1 154 . 1 1 31 31 VAL CB C 13 32.8 0.00 . 1 . . . . 31 V CB . 15138 1 155 . 1 1 31 31 VAL N N 15 117.5 0.00 . 1 . . . . 31 V N . 15138 1 156 . 1 1 32 32 ILE C C 13 177.2 0.13 . 1 . . . . 32 I C . 15138 1 157 . 1 1 32 32 ILE CA C 13 65.4 0.07 . 1 . . . . 32 I CA . 15138 1 158 . 1 1 32 32 ILE CB C 13 36.9 0.06 . 1 . . . . 32 I CB . 15138 1 159 . 1 1 32 32 ILE CG1 C 13 29.1 0.05 . 1 . . . . 32 I CG1 . 15138 1 160 . 1 1 32 32 ILE CG2 C 13 17.1 0.06 . 1 . . . . 32 I CG2 . 15138 1 161 . 1 1 32 32 ILE CD1 C 13 14.1 0.08 . 1 . . . . 32 I CD . 15138 1 162 . 1 1 32 32 ILE N N 15 121.9 0.24 . 1 . . . . 32 I N . 15138 1 163 . 1 1 33 33 LEU C C 13 178.4 0.12 . 1 . . . . 33 L C . 15138 1 164 . 1 1 33 33 LEU CA C 13 58.5 0.07 . 1 . . . . 33 L CA . 15138 1 165 . 1 1 33 33 LEU CB C 13 42.7 0.10 . 1 . . . . 33 L CB . 15138 1 166 . 1 1 33 33 LEU CG C 13 27.6 0.07 . 1 . . . . 33 L CG . 15138 1 167 . 1 1 33 33 LEU CD1 C 13 24.7 0.06 . 1 . . . . 33 L CD1 . 15138 1 168 . 1 1 33 33 LEU N N 15 119.3 0.15 . 1 . . . . 33 L N . 15138 1 169 . 1 1 34 34 ALA C C 13 180.5 0.11 . 1 . . . . 34 A C . 15138 1 170 . 1 1 34 34 ALA CA C 13 54.6 0.06 . 1 . . . . 34 A CA . 15138 1 171 . 1 1 34 34 ALA CB C 13 18.3 0.05 . 1 . . . . 34 A CB . 15138 1 172 . 1 1 34 34 ALA N N 15 120.9 0.15 . 1 . . . . 34 A N . 15138 1 173 . 1 1 35 35 VAL C C 13 177.5 0.15 . 1 . . . . 35 V C . 15138 1 174 . 1 1 35 35 VAL CA C 13 66.7 0.07 . 1 . . . . 35 V CA . 15138 1 175 . 1 1 35 35 VAL CB C 13 31.5 0.08 . 1 . . . . 35 V CB . 15138 1 176 . 1 1 35 35 VAL CG1 C 13 24.1 0.17 . 2 . . . . 35 V CG1 . 15138 1 177 . 1 1 35 35 VAL CG2 C 13 22.3 0.03 . 2 . . . . 35 V CG2 . 15138 1 178 . 1 1 35 35 VAL N N 15 117.3 0.18 . 1 . . . . 35 V N . 15138 1 179 . 1 1 36 36 ALA C C 13 177.7 0.09 . 1 . . . . 36 A C . 15138 1 180 . 1 1 36 36 ALA CA C 13 56.0 0.07 . 1 . . . . 36 A CA . 15138 1 181 . 1 1 36 36 ALA CB C 13 17.6 0.09 . 1 . . . . 36 A CB . 15138 1 182 . 1 1 36 36 ALA N N 15 122.0 0.14 . 1 . . . . 36 A N . 15138 1 183 . 1 1 37 37 GLY C C 13 177.3 0.10 . 1 . . . . 37 G C . 15138 1 184 . 1 1 37 37 GLY CA C 13 47.4 0.07 . 1 . . . . 37 G CA . 15138 1 185 . 1 1 37 37 GLY N N 15 99.6 0.26 . 1 . . . . 37 G N . 15138 1 186 . 1 1 38 38 LEU C C 13 179.1 0.04 . 1 . . . . 38 L C . 15138 1 187 . 1 1 38 38 LEU CA C 13 58.3 0.09 . 1 . . . . 38 L CA . 15138 1 188 . 1 1 38 38 LEU CB C 13 41.2 0.11 . 1 . . . . 38 L CB . 15138 1 189 . 1 1 38 38 LEU CG C 13 26.9 0.06 . 1 . . . . 38 L CG . 15138 1 190 . 1 1 38 38 LEU CD1 C 13 23.8 0.05 . 1 . . . . 38 L CD1 . 15138 1 191 . 1 1 38 38 LEU CD2 C 13 25.7 0.11 . 1 . . . . 38 L CD2 . 15138 1 192 . 1 1 38 38 LEU N N 15 123.9 0.12 . 1 . . . . 38 L N . 15138 1 193 . 1 1 39 39 ILE C C 13 178.6 0.09 . 1 . . . . 39 I C . 15138 1 194 . 1 1 39 39 ILE CA C 13 66.4 0.08 . 1 . . . . 39 I CA . 15138 1 195 . 1 1 39 39 ILE CB C 13 37.4 0.07 . 1 . . . . 39 I CB . 15138 1 196 . 1 1 39 39 ILE CG1 C 13 30.7 0.10 . 1 . . . . 39 I CG1 . 15138 1 197 . 1 1 39 39 ILE CG2 C 13 18.0 0.09 . 1 . . . . 39 I CG2 . 15138 1 198 . 1 1 39 39 ILE CD1 C 13 14.5 0.13 . 1 . . . . 39 I CD . 15138 1 199 . 1 1 39 39 ILE N N 15 121.3 0.20 . 1 . . . . 39 I N . 15138 1 200 . 1 1 40 40 TYR C C 13 180.1 0.11 . 1 . . . . 40 Y C . 15138 1 201 . 1 1 40 40 TYR CA C 13 57.9 0.07 . 1 . . . . 40 Y CA . 15138 1 202 . 1 1 40 40 TYR CB C 13 36.2 0.09 . 1 . . . . 40 Y CB . 15138 1 203 . 1 1 40 40 TYR CG C 13 129.9 0.17 . 1 . . . . 40 Y CG . 15138 1 204 . 1 1 40 40 TYR N N 15 118.9 0.19 . 1 . . . . 40 Y N . 15138 1 205 . 1 1 41 41 SER C C 13 176.1 0.13 . 1 . . . . 41 S C . 15138 1 206 . 1 1 41 41 SER CA C 13 63.0 0.10 . 1 . . . . 41 S CA . 15138 1 207 . 1 1 41 41 SER CB C 13 63.6 0.00 . 1 . . . . 41 S CB . 15138 1 208 . 1 1 41 41 SER N N 15 114.0 0.12 . 1 . . . . 41 S N . 15138 1 209 . 1 1 42 42 MET CA C 13 57.9 0.07 . 1 . . . . 42 M CA . 15138 1 210 . 1 1 42 42 MET CB C 13 32.1 0.05 . 1 . . . . 42 M CB . 15138 1 211 . 1 1 42 42 MET N N 15 120.5 0.03 . 1 . . . . 42 M N . 15138 1 212 . 1 1 43 43 LEU C C 13 178.6 0.09 . 1 . . . . 43 L C . 15138 1 213 . 1 1 43 43 LEU CA C 13 57.3 0.07 . 1 . . . . 43 L CA . 15138 1 214 . 1 1 43 43 LEU CB C 13 42.8 0.06 . 1 . . . . 43 L CB . 15138 1 215 . 1 1 43 43 LEU CG C 13 28.1 0.07 . 1 . . . . 43 L CG . 15138 1 216 . 1 1 43 43 LEU CD1 C 13 24.8 0.05 . 1 . . . . 43 L CD1 . 15138 1 217 . 1 1 43 43 LEU N N 15 117.3 0.15 . 1 . . . . 43 L N . 15138 1 218 . 1 1 44 44 ARG C C 13 177.2 0.08 . 1 . . . . 44 R C . 15138 1 219 . 1 1 44 44 ARG CA C 13 58.8 0.11 . 1 . . . . 44 R CA . 15138 1 220 . 1 1 44 44 ARG CB C 13 31.3 0.08 . 1 . . . . 44 R CB . 15138 1 221 . 1 1 44 44 ARG CG C 13 29.3 0.07 . 1 . . . . 44 R CG . 15138 1 222 . 1 1 44 44 ARG CD C 13 43.7 0.06 . 1 . . . . 44 R CD . 15138 1 223 . 1 1 44 44 ARG CZ C 13 159.9 0.06 . 1 . . . . 44 R CZ . 15138 1 224 . 1 1 44 44 ARG N N 15 118.3 0.20 . 1 . . . . 44 R N . 15138 1 225 . 1 1 44 44 ARG NE N 15 85.1 0.17 . 1 . . . . 44 R NE . 15138 1 226 . 1 1 44 44 ARG NH1 N 15 72.6 0.00 . 2 . . . . 44 R NH1 . 15138 1 227 . 1 1 45 45 LYS C C 13 175.8 0.13 . 1 . . . . 45 K C . 15138 1 228 . 1 1 45 45 LYS CA C 13 57.0 0.13 . 1 . . . . 45 K CA . 15138 1 229 . 1 1 45 45 LYS CB C 13 33.8 0.12 . 1 . . . . 45 K CB . 15138 1 230 . 1 1 45 45 LYS CG C 13 25.6 0.08 . 1 . . . . 45 K CG . 15138 1 231 . 1 1 45 45 LYS CD C 13 29.4 0.06 . 1 . . . . 45 K CD . 15138 1 232 . 1 1 45 45 LYS CE C 13 43.7 0.02 . 1 . . . . 45 K CE . 15138 1 233 . 1 1 45 45 LYS N N 15 116.3 0.22 . 1 . . . . 45 K N . 15138 1 234 . 1 1 46 46 ALA C C 13 181.8 0.05 . 1 . . . . 46 A C . 15138 1 235 . 1 1 46 46 ALA CA C 13 55.4 0.06 . 1 . . . . 46 A CA . 15138 1 236 . 1 1 46 46 ALA CB C 13 19.6 0.07 . 1 . . . . 46 A CB . 15138 1 237 . 1 1 46 46 ALA N N 15 127.3 0.18 . 1 . . . . 46 A N . 15138 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_Threonine5_type2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Threonine5_type2 _Assigned_chem_shift_list.Entry_ID 15138 _Assigned_chem_shift_list.ID 2 _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 $chemical_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 'They are additional peaks observed for those residues.' _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 '3D NCACX' . . . 15138 2 2 '3D NCOCX' . . . 15138 2 3 '2D CC DARR' . . . 15138 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 1 $SPARKY . . 15138 2 2 $NMRPipe . . 15138 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 5 5 THR CA C 13 63.3 0.14 . 1 . . . . 5 T CA . 15138 2 2 . 1 1 5 5 THR CB C 13 68.8 0.12 . 1 . . . . 5 T CB . 15138 2 3 . 1 1 5 5 THR CG2 C 13 22.3 0.06 . 1 . . . . 5 T CG . 15138 2 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_Threonine5_type3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Threonine5_type3 _Assigned_chem_shift_list.Entry_ID 15138 _Assigned_chem_shift_list.ID 3 _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 $chemical_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 'They are additional peaks observed for those residues.' _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 '3D NCACX' . . . 15138 3 2 '3D NCOCX' . . . 15138 3 3 '2D CC DARR' . . . 15138 3 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 $SPARKY . . 15138 3 2 $NMRPipe . . 15138 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 5 5 THR CA C 13 64.4 0.06 . 1 . . . . 5 T CA . 15138 3 2 . 1 1 5 5 THR CB C 13 68.4 0.02 . 1 . . . . 5 T CB . 15138 3 3 . 1 1 5 5 THR CG2 C 13 22.8 0.03 . 1 . . . . 5 T CG . 15138 3 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_M42_type2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode M42_type2 _Assigned_chem_shift_list.Entry_ID 15138 _Assigned_chem_shift_list.ID 4 _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 $chemical_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 'They are additional peaks observed for those residues.' _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 '3D NCACX' . . . 15138 4 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 $SPARKY . . 15138 4 2 $NMRPipe . . 15138 4 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 42 42 MET CA C 13 58.4 0.12 . 1 . . . . 42 M CA . 15138 4 2 . 1 1 42 42 MET CB C 13 32.7 0.06 . 1 . . . . 42 M CB . 15138 4 stop_ save_