################################### # 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 19247 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'Estimated from the spectral resolution after zero filling.' _Assigned_chem_shift_list.Details ; Side chain resonance assignments were taken from the following reference: Christian Lange et al. Biochimica et Biophysica Acta 1707 (2005)179-188. ; _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 HNCACB' . . . 19247 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 3 3 ILE CA C 13 59.767 0.1 . 9 . . . . 1 ILE CA . 19247 1 2 . 1 1 3 3 ILE CB C 13 38.607 0.1 . 9 . . . . 1 ILE CB . 19247 1 3 . 1 1 4 4 ASP H H 1 8.310 0.01 . 9 . . . . 2 ASP H . 19247 1 4 . 1 1 4 4 ASP CA C 13 53.102 0.1 . 9 . . . . 2 ASP CA . 19247 1 5 . 1 1 4 4 ASP CB C 13 41.587 0.1 . 9 . . . . 2 ASP CB . 19247 1 6 . 1 1 4 4 ASP N N 15 111.506 0.2 . 9 . . . . 2 ASP N . 19247 1 7 . 1 1 5 5 VAL H H 1 8.773 0.01 . 9 . . . . 3 VAL H . 19247 1 8 . 1 1 5 5 VAL CA C 13 60.640 0.1 . 9 . . . . 3 VAL CA . 19247 1 9 . 1 1 5 5 VAL CB C 13 35.083 0.1 . 9 . . . . 3 VAL CB . 19247 1 10 . 1 1 5 5 VAL N N 15 124.297 0.2 . 9 . . . . 3 VAL N . 19247 1 11 . 1 1 6 6 LEU H H 1 8.963 0.01 . 1 . . . . 4 LEU H . 19247 1 12 . 1 1 6 6 LEU CA C 13 54.685 0.1 . 1 . . . . 4 LEU CA . 19247 1 13 . 1 1 6 6 LEU CB C 13 42.581 0.1 . 1 . . . . 4 LEU CB . 19247 1 14 . 1 1 6 6 LEU N N 15 126.341 0.2 . 1 . . . . 4 LEU N . 19247 1 15 . 1 1 7 7 LEU H H 1 8.626 0.01 . 1 . . . . 5 LEU H . 19247 1 16 . 1 1 7 7 LEU CA C 13 53.186 0.1 . 1 . . . . 5 LEU CA . 19247 1 17 . 1 1 7 7 LEU CB C 13 41.426 0.1 . 1 . . . . 5 LEU CB . 19247 1 18 . 1 1 7 7 LEU N N 15 119.727 0.2 . 1 . . . . 5 LEU N . 19247 1 19 . 1 1 8 8 GLY H H 1 7.816 0.01 . 1 . . . . 6 GLY H . 19247 1 20 . 1 1 8 8 GLY CA C 13 44.369 0.1 . 1 . . . . 6 GLY CA . 19247 1 21 . 1 1 8 8 GLY N N 15 116.570 0.2 . 1 . . . . 6 GLY N . 19247 1 22 . 1 1 9 9 ALA H H 1 7.995 0.01 . 1 . . . . 7 ALA H . 19247 1 23 . 1 1 9 9 ALA CA C 13 50.760 0.1 . 1 . . . . 7 ALA CA . 19247 1 24 . 1 1 9 9 ALA CB C 13 20.872 0.1 . 1 . . . . 7 ALA CB . 19247 1 25 . 1 1 9 9 ALA N N 15 125.403 0.2 . 1 . . . . 7 ALA N . 19247 1 26 . 1 1 10 10 ASP H H 1 8.935 0.01 . 1 . . . . 8 ASP H . 19247 1 27 . 1 1 10 10 ASP CA C 13 57.513 0.1 . 1 . . . . 8 ASP CA . 19247 1 28 . 1 1 10 10 ASP CB C 13 39.981 0.1 . 1 . . . . 8 ASP CB . 19247 1 29 . 1 1 10 10 ASP N N 15 120.217 0.2 . 1 . . . . 8 ASP N . 19247 1 30 . 1 1 11 11 ASP H H 1 7.627 0.01 . 1 . . . . 9 ASP H . 19247 1 31 . 1 1 11 11 ASP CA C 13 53.426 0.1 . 1 . . . . 9 ASP CA . 19247 1 32 . 1 1 11 11 ASP CB C 13 39.592 0.1 . 1 . . . . 9 ASP CB . 19247 1 33 . 1 1 11 11 ASP N N 15 115.664 0.2 . 1 . . . . 9 ASP N . 19247 1 34 . 1 1 12 12 GLY H H 1 8.189 0.01 . 1 . . . . 10 GLY H . 19247 1 35 . 1 1 12 12 GLY CA C 13 44.711 0.1 . 1 . . . . 10 GLY CA . 19247 1 36 . 1 1 12 12 GLY N N 15 109.023 0.2 . 1 . . . . 10 GLY N . 19247 1 37 . 1 1 13 13 SER H H 1 8.046 0.01 . 1 . . . . 11 SER H . 19247 1 38 . 1 1 13 13 SER CA C 13 60.357 0.1 . 1 . . . . 11 SER CA . 19247 1 39 . 1 1 13 13 SER CB C 13 63.095 0.1 . 1 . . . . 11 SER CB . 19247 1 40 . 1 1 13 13 SER N N 15 116.096 0.2 . 1 . . . . 11 SER N . 19247 1 41 . 1 1 14 14 LEU H H 1 8.682 0.01 . 1 . . . . 12 LEU H . 19247 1 42 . 1 1 14 14 LEU CA C 13 53.165 0.1 . 1 . . . . 12 LEU CA . 19247 1 43 . 1 1 14 14 LEU CB C 13 39.117 0.1 . 1 . . . . 12 LEU CB . 19247 1 44 . 1 1 14 14 LEU N N 15 126.218 0.2 . 1 . . . . 12 LEU N . 19247 1 45 . 1 1 15 15 ALA H H 1 7.351 0.01 . 1 . . . . 13 ALA H . 19247 1 46 . 1 1 15 15 ALA CA C 13 50.062 0.1 . 1 . . . . 13 ALA CA . 19247 1 47 . 1 1 15 15 ALA CB C 13 22.393 0.1 . 1 . . . . 13 ALA CB . 19247 1 48 . 1 1 15 15 ALA N N 15 124.897 0.2 . 1 . . . . 13 ALA N . 19247 1 49 . 1 1 16 16 PHE H H 1 9.077 0.01 . 1 . . . . 14 PHE H . 19247 1 50 . 1 1 16 16 PHE CA C 13 58.352 0.1 . 1 . . . . 14 PHE CA . 19247 1 51 . 1 1 16 16 PHE CB C 13 40.453 0.1 . 1 . . . . 14 PHE CB . 19247 1 52 . 1 1 16 16 PHE N N 15 121.508 0.2 . 1 . . . . 14 PHE N . 19247 1 53 . 1 1 17 17 VAL H H 1 8.823 0.01 . 1 . . . . 15 VAL H . 19247 1 54 . 1 1 17 17 VAL CA C 13 59.312 0.1 . 1 . . . . 15 VAL CA . 19247 1 55 . 1 1 17 17 VAL CB C 13 34.208 0.1 . 1 . . . . 15 VAL CB . 19247 1 56 . 1 1 17 17 VAL N N 15 121.844 0.2 . 1 . . . . 15 VAL N . 19247 1 57 . 1 1 18 18 PRO CA C 13 63.632 0.1 . 1 . . . . 16 PRO CA . 19247 1 58 . 1 1 18 18 PRO CB C 13 35.038 0.1 . 1 . . . . 16 PRO CB . 19247 1 59 . 1 1 19 19 SER H H 1 8.160 0.01 . 1 . . . . 17 SER H . 19247 1 60 . 1 1 19 19 SER CA C 13 59.209 0.1 . 1 . . . . 17 SER CA . 19247 1 61 . 1 1 19 19 SER CB C 13 64.626 0.1 . 1 . . . . 17 SER CB . 19247 1 62 . 1 1 19 19 SER N N 15 108.028 0.2 . 1 . . . . 17 SER N . 19247 1 63 . 1 1 20 20 GLU H H 1 7.500 0.01 . 1 . . . . 18 GLU H . 19247 1 64 . 1 1 20 20 GLU CA C 13 55.260 0.1 . 1 . . . . 18 GLU CA . 19247 1 65 . 1 1 20 20 GLU CB C 13 32.275 0.1 . 1 . . . . 18 GLU CB . 19247 1 66 . 1 1 20 20 GLU N N 15 120.234 0.2 . 1 . . . . 18 GLU N . 19247 1 67 . 1 1 21 21 PHE H H 1 7.632 0.01 . 1 . . . . 19 PHE H . 19247 1 68 . 1 1 21 21 PHE CA C 13 55.999 0.1 . 1 . . . . 19 PHE CA . 19247 1 69 . 1 1 21 21 PHE CB C 13 39.071 0.1 . 1 . . . . 19 PHE CB . 19247 1 70 . 1 1 21 21 PHE N N 15 119.307 0.2 . 1 . . . . 19 PHE N . 19247 1 71 . 1 1 22 22 SER H H 1 8.626 0.01 . 9 . . . . 20 SER H . 19247 1 72 . 1 1 22 22 SER CA C 13 56.669 0.1 . 9 . . . . 20 SER CA . 19247 1 73 . 1 1 22 22 SER CB C 13 66.271 0.1 . 9 . . . . 20 SER CB . 19247 1 74 . 1 1 22 22 SER N N 15 115.636 0.2 . 9 . . . . 20 SER N . 19247 1 75 . 1 1 23 23 ILE H H 1 8.716 0.01 . 1 . . . . 21 ILE H . 19247 1 76 . 1 1 23 23 ILE CA C 13 59.622 0.1 . 9 . . . . 21 ILE CA . 19247 1 77 . 1 1 23 23 ILE CB C 13 42.714 0.1 . 9 . . . . 21 ILE CB . 19247 1 78 . 1 1 23 23 ILE N N 15 116.801 0.2 . 1 . . . . 21 ILE N . 19247 1 79 . 1 1 24 24 SER H H 1 8.228 0.01 . 9 . . . . 22 SER H . 19247 1 80 . 1 1 24 24 SER CA C 13 56.992 0.1 . 9 . . . . 22 SER CA . 19247 1 81 . 1 1 24 24 SER CB C 13 63.176 0.1 . 9 . . . . 22 SER CB . 19247 1 82 . 1 1 24 24 SER N N 15 117.124 0.2 . 9 . . . . 22 SER N . 19247 1 83 . 1 1 25 25 PRO CA C 13 64.519 0.1 . 9 . . . . 23 PRO CA . 19247 1 84 . 1 1 25 25 PRO CB C 13 31.467 0.1 . 9 . . . . 23 PRO CB . 19247 1 85 . 1 1 26 26 GLY H H 1 9.095 0.01 . 9 . . . . 24 GLY H . 19247 1 86 . 1 1 26 26 GLY CA C 13 44.958 0.1 . 9 . . . . 24 GLY CA . 19247 1 87 . 1 1 26 26 GLY N N 15 114.271 0.2 . 9 . . . . 24 GLY N . 19247 1 88 . 1 1 27 27 GLU H H 1 7.801 0.01 . 9 . . . . 25 GLU H . 19247 1 89 . 1 1 27 27 GLU CA C 13 56.603 0.1 . 9 . . . . 25 GLU CA . 19247 1 90 . 1 1 27 27 GLU CB C 13 30.652 0.1 . 9 . . . . 25 GLU CB . 19247 1 91 . 1 1 27 27 GLU N N 15 123.377 0.2 . 9 . . . . 25 GLU N . 19247 1 92 . 1 1 28 28 LYS H H 1 8.040 0.01 . 9 . . . . 26 LYS H . 19247 1 93 . 1 1 28 28 LYS CA C 13 56.167 0.1 . 9 . . . . 26 LYS CA . 19247 1 94 . 1 1 28 28 LYS CB C 13 33.675 0.1 . 9 . . . . 26 LYS CB . 19247 1 95 . 1 1 28 28 LYS N N 15 122.610 0.2 . 9 . . . . 26 LYS N . 19247 1 96 . 1 1 29 29 ILE H H 1 8.858 0.01 . 9 . . . . 27 ILE H . 19247 1 97 . 1 1 29 29 ILE CA C 13 60.654 0.1 . 9 . . . . 27 ILE CA . 19247 1 98 . 1 1 29 29 ILE CB C 13 39.110 0.1 . 9 . . . . 27 ILE CB . 19247 1 99 . 1 1 29 29 ILE N N 15 125.285 0.2 . 9 . . . . 27 ILE N . 19247 1 100 . 1 1 30 30 VAL H H 1 8.437 0.01 . 9 . . . . 28 VAL H . 19247 1 101 . 1 1 30 30 VAL CA C 13 61.634 0.1 . 9 . . . . 28 VAL CA . 19247 1 102 . 1 1 30 30 VAL CB C 13 31.141 0.1 . 9 . . . . 28 VAL CB . 19247 1 103 . 1 1 30 30 VAL N N 15 127.171 0.2 . 9 . . . . 28 VAL N . 19247 1 104 . 1 1 31 31 PHE H H 1 9.042 0.01 . 1 . . . . 29 PHE H . 19247 1 105 . 1 1 31 31 PHE CA C 13 57.184 0.1 . 1 . . . . 29 PHE CA . 19247 1 106 . 1 1 31 31 PHE CB C 13 39.291 0.1 . 1 . . . . 29 PHE CB . 19247 1 107 . 1 1 31 31 PHE N N 15 126.860 0.2 . 1 . . . . 29 PHE N . 19247 1 108 . 1 1 32 32 LYS H H 1 9.138 0.01 . 9 . . . . 30 LYS H . 19247 1 109 . 1 1 32 32 LYS CA C 13 54.883 0.1 . 9 . . . . 30 LYS CA . 19247 1 110 . 1 1 32 32 LYS CB C 13 35.111 0.1 . 9 . . . . 30 LYS CB . 19247 1 111 . 1 1 32 32 LYS N N 15 122.912 0.2 . 9 . . . . 30 LYS N . 19247 1 112 . 1 1 33 33 ASN H H 1 9.229 0.01 . 1 . . . . 31 ASN H . 19247 1 113 . 1 1 33 33 ASN CA C 13 54.465 0.1 . 1 . . . . 31 ASN CA . 19247 1 114 . 1 1 33 33 ASN CB C 13 38.453 0.1 . 1 . . . . 31 ASN CB . 19247 1 115 . 1 1 33 33 ASN N N 15 127.078 0.2 . 1 . . . . 31 ASN N . 19247 1 116 . 1 1 34 34 ASN H H 1 9.016 0.01 . 1 . . . . 32 ASN H . 19247 1 117 . 1 1 34 34 ASN CA C 13 56.504 0.1 . 1 . . . . 32 ASN CA . 19247 1 118 . 1 1 34 34 ASN CB C 13 42.509 0.1 . 1 . . . . 32 ASN CB . 19247 1 119 . 1 1 34 34 ASN N N 15 129.512 0.2 . 1 . . . . 32 ASN N . 19247 1 120 . 1 1 35 35 ALA H H 1 8.647 0.01 . 1 . . . . 33 ALA H . 19247 1 121 . 1 1 35 35 ALA CA C 13 52.288 0.1 . 1 . . . . 33 ALA CA . 19247 1 122 . 1 1 35 35 ALA CB C 13 22.051 0.1 . 1 . . . . 33 ALA CB . 19247 1 123 . 1 1 35 35 ALA N N 15 120.136 0.2 . 1 . . . . 33 ALA N . 19247 1 124 . 1 1 36 36 GLY H H 1 7.750 0.01 . 1 . . . . 34 GLY H . 19247 1 125 . 1 1 36 36 GLY CA C 13 47.513 0.1 . 1 . . . . 34 GLY CA . 19247 1 126 . 1 1 36 36 GLY N N 15 116.778 0.2 . 1 . . . . 34 GLY N . 19247 1 127 . 1 1 37 37 PHE H H 1 5.720 0.01 . 1 . . . . 35 PHE H . 19247 1 128 . 1 1 37 37 PHE CA C 13 52.801 0.1 . 1 . . . . 35 PHE CA . 19247 1 129 . 1 1 37 37 PHE CB C 13 36.981 0.1 . 1 . . . . 35 PHE CB . 19247 1 130 . 1 1 37 37 PHE N N 15 114.854 0.2 . 1 . . . . 35 PHE N . 19247 1 131 . 1 1 38 38 PRO CA C 13 62.476 0.1 . 1 . . . . 36 PRO CA . 19247 1 132 . 1 1 38 38 PRO CB C 13 36.820 0.1 . 1 . . . . 36 PRO CB . 19247 1 133 . 1 1 39 39 HIS H H 1 7.852 0.01 . 1 . . . . 37 HIS H . 19247 1 134 . 1 1 39 39 HIS CA C 13 53.923 0.1 . 1 . . . . 37 HIS CA . 19247 1 135 . 1 1 39 39 HIS CB C 13 36.590 0.1 . 1 . . . . 37 HIS CB . 19247 1 136 . 1 1 39 39 HIS N N 15 110.490 0.2 . 1 . . . . 37 HIS N . 19247 1 137 . 1 1 40 40 ASN H H 1 9.196 0.01 . 1 . . . . 38 ASN H . 19247 1 138 . 1 1 40 40 ASN HD21 H 1 7.043 0.01 . 2 . . . . 38 ASN HD21 . 19247 1 139 . 1 1 40 40 ASN HD22 H 1 6.242 0.01 . 2 . . . . 38 ASN HD22 . 19247 1 140 . 1 1 40 40 ASN CA C 13 52.665 0.1 . 1 . . . . 38 ASN CA . 19247 1 141 . 1 1 40 40 ASN CB C 13 39.938 0.1 . 1 . . . . 38 ASN CB . 19247 1 142 . 1 1 40 40 ASN N N 15 120.640 0.2 . 1 . . . . 38 ASN N . 19247 1 143 . 1 1 40 40 ASN ND2 N 15 107.207 0.2 . 1 . . . . 38 ASN ND2 . 19247 1 144 . 1 1 41 41 ILE H H 1 6.082 0.01 . 1 . . . . 39 ILE H . 19247 1 145 . 1 1 41 41 ILE CA C 13 61.926 0.1 . 1 . . . . 39 ILE CA . 19247 1 146 . 1 1 41 41 ILE CB C 13 40.275 0.1 . 1 . . . . 39 ILE CB . 19247 1 147 . 1 1 41 41 ILE N N 15 112.929 0.2 . 1 . . . . 39 ILE N . 19247 1 148 . 1 1 42 42 VAL H H 1 8.605 0.01 . 1 . . . . 40 VAL H . 19247 1 149 . 1 1 42 42 VAL CA C 13 61.156 0.1 . 1 . . . . 40 VAL CA . 19247 1 150 . 1 1 42 42 VAL CB C 13 34.729 0.1 . 1 . . . . 40 VAL CB . 19247 1 151 . 1 1 42 42 VAL N N 15 126.702 0.2 . 1 . . . . 40 VAL N . 19247 1 152 . 1 1 43 43 PHE H H 1 8.529 0.01 . 1 . . . . 41 PHE H . 19247 1 153 . 1 1 43 43 PHE CA C 13 57.890 0.1 . 1 . . . . 41 PHE CA . 19247 1 154 . 1 1 43 43 PHE CB C 13 39.587 0.1 . 1 . . . . 41 PHE CB . 19247 1 155 . 1 1 43 43 PHE N N 15 123.281 0.2 . 1 . . . . 41 PHE N . 19247 1 156 . 1 1 44 44 ASP H H 1 8.385 0.01 . 1 . . . . 42 ASP H . 19247 1 157 . 1 1 44 44 ASP CA C 13 53.752 0.1 . 1 . . . . 42 ASP CA . 19247 1 158 . 1 1 44 44 ASP CB C 13 42.319 0.1 . 1 . . . . 42 ASP CB . 19247 1 159 . 1 1 44 44 ASP N N 15 121.620 0.2 . 1 . . . . 42 ASP N . 19247 1 160 . 1 1 45 45 GLU H H 1 8.748 0.01 . 1 . . . . 43 GLU H . 19247 1 161 . 1 1 45 45 GLU CA C 13 59.063 0.1 . 1 . . . . 43 GLU CA . 19247 1 162 . 1 1 45 45 GLU CB C 13 29.609 0.1 . 1 . . . . 43 GLU CB . 19247 1 163 . 1 1 45 45 GLU N N 15 126.012 0.2 . 1 . . . . 43 GLU N . 19247 1 164 . 1 1 46 46 ASP H H 1 8.314 0.01 . 1 . . . . 44 ASP H . 19247 1 165 . 1 1 46 46 ASP CA C 13 55.370 0.1 . 1 . . . . 44 ASP CA . 19247 1 166 . 1 1 46 46 ASP CB C 13 41.475 0.1 . 1 . . . . 44 ASP CB . 19247 1 167 . 1 1 46 46 ASP N N 15 117.902 0.2 . 1 . . . . 44 ASP N . 19247 1 168 . 1 1 47 47 SER H H 1 8.125 0.01 . 1 . . . . 45 SER H . 19247 1 169 . 1 1 47 47 SER CA C 13 56.751 0.1 . 1 . . . . 45 SER CA . 19247 1 170 . 1 1 47 47 SER CB C 13 64.331 0.1 . 1 . . . . 45 SER CB . 19247 1 171 . 1 1 47 47 SER N N 15 116.782 0.2 . 1 . . . . 45 SER N . 19247 1 172 . 1 1 48 48 ILE H H 1 7.060 0.01 . 1 . . . . 46 ILE H . 19247 1 173 . 1 1 48 48 ILE CA C 13 58.830 0.1 . 1 . . . . 46 ILE CA . 19247 1 174 . 1 1 48 48 ILE CB C 13 39.453 0.1 . 1 . . . . 46 ILE CB . 19247 1 175 . 1 1 48 48 ILE N N 15 115.277 0.2 . 1 . . . . 46 ILE N . 19247 1 176 . 1 1 49 49 PRO CA C 13 59.772 0.1 . 1 . . . . 47 PRO CA . 19247 1 177 . 1 1 49 49 PRO CB C 13 31.977 0.1 . 1 . . . . 47 PRO CB . 19247 1 178 . 1 1 50 50 SER H H 1 8.235 0.01 . 1 . . . . 48 SER H . 19247 1 179 . 1 1 50 50 SER CA C 13 59.766 0.1 . 1 . . . . 48 SER CA . 19247 1 180 . 1 1 50 50 SER CB C 13 63.320 0.1 . 1 . . . . 48 SER CB . 19247 1 181 . 1 1 50 50 SER N N 15 115.801 0.2 . 1 . . . . 48 SER N . 19247 1 182 . 1 1 51 51 GLY H H 1 8.729 0.01 . 1 . . . . 49 GLY H . 19247 1 183 . 1 1 51 51 GLY CA C 13 45.111 0.1 . 1 . . . . 49 GLY CA . 19247 1 184 . 1 1 51 51 GLY N N 15 113.150 0.2 . 1 . . . . 49 GLY N . 19247 1 185 . 1 1 52 52 VAL H H 1 7.372 0.01 . 1 . . . . 50 VAL H . 19247 1 186 . 1 1 52 52 VAL CA C 13 62.264 0.1 . 1 . . . . 50 VAL CA . 19247 1 187 . 1 1 52 52 VAL CB C 13 32.428 0.1 . 1 . . . . 50 VAL CB . 19247 1 188 . 1 1 52 52 VAL N N 15 121.379 0.2 . 1 . . . . 50 VAL N . 19247 1 189 . 1 1 53 53 ASP H H 1 8.251 0.01 . 1 . . . . 51 ASP H . 19247 1 190 . 1 1 53 53 ASP CA C 13 52.255 0.1 . 1 . . . . 51 ASP CA . 19247 1 191 . 1 1 53 53 ASP CB C 13 41.037 0.1 . 1 . . . . 51 ASP CB . 19247 1 192 . 1 1 53 53 ASP N N 15 126.998 0.2 . 1 . . . . 51 ASP N . 19247 1 193 . 1 1 54 54 ALA H H 1 9.348 0.01 . 1 . . . . 52 ALA H . 19247 1 194 . 1 1 54 54 ALA CA C 13 54.955 0.1 . 1 . . . . 52 ALA CA . 19247 1 195 . 1 1 54 54 ALA CB C 13 18.475 0.1 . 1 . . . . 52 ALA CB . 19247 1 196 . 1 1 54 54 ALA N N 15 130.323 0.2 . 1 . . . . 52 ALA N . 19247 1 197 . 1 1 55 55 SER H H 1 8.617 0.01 . 1 . . . . 53 SER H . 19247 1 198 . 1 1 55 55 SER CA C 13 61.476 0.1 . 1 . . . . 53 SER CA . 19247 1 199 . 1 1 55 55 SER CB C 13 63.133 0.1 . 1 . . . . 53 SER CB . 19247 1 200 . 1 1 55 55 SER N N 15 114.484 0.2 . 1 . . . . 53 SER N . 19247 1 201 . 1 1 56 56 LYS H H 1 7.314 0.01 . 1 . . . . 54 LYS H . 19247 1 202 . 1 1 56 56 LYS CA C 13 56.768 0.1 . 1 . . . . 54 LYS CA . 19247 1 203 . 1 1 56 56 LYS CB C 13 32.960 0.1 . 1 . . . . 54 LYS CB . 19247 1 204 . 1 1 56 56 LYS N N 15 119.133 0.2 . 1 . . . . 54 LYS N . 19247 1 205 . 1 1 57 57 ILE H H 1 6.984 0.01 . 1 . . . . 55 ILE H . 19247 1 206 . 1 1 57 57 ILE CA C 13 61.159 0.1 . 1 . . . . 55 ILE CA . 19247 1 207 . 1 1 57 57 ILE CB C 13 38.301 0.1 . 1 . . . . 55 ILE CB . 19247 1 208 . 1 1 57 57 ILE N N 15 109.906 0.2 . 1 . . . . 55 ILE N . 19247 1 209 . 1 1 58 58 SER H H 1 6.649 0.01 . 1 . . . . 56 SER H . 19247 1 210 . 1 1 58 58 SER CA C 13 58.175 0.1 . 1 . . . . 56 SER CA . 19247 1 211 . 1 1 58 58 SER CB C 13 67.137 0.1 . 1 . . . . 56 SER CB . 19247 1 212 . 1 1 58 58 SER N N 15 110.478 0.2 . 1 . . . . 56 SER N . 19247 1 213 . 1 1 59 59 MET H H 1 8.247 0.01 . 9 . . . . 57 MET H . 19247 1 214 . 1 1 59 59 MET CA C 13 56.539 0.1 . 9 . . . . 57 MET CA . 19247 1 215 . 1 1 59 59 MET CB C 13 33.121 0.1 . 9 . . . . 57 MET CB . 19247 1 216 . 1 1 59 59 MET N N 15 122.878 0.2 . 9 . . . . 57 MET N . 19247 1 217 . 1 1 60 60 SER H H 1 8.548 0.01 . 1 . . . . 58 SER H . 19247 1 218 . 1 1 60 60 SER CA C 13 58.501 0.1 . 1 . . . . 58 SER CA . 19247 1 219 . 1 1 60 60 SER CB C 13 63.507 0.1 . 1 . . . . 58 SER CB . 19247 1 220 . 1 1 60 60 SER N N 15 116.149 0.2 . 1 . . . . 58 SER N . 19247 1 221 . 1 1 61 61 GLU H H 1 8.597 0.01 . 1 . . . . 59 GLU H . 19247 1 222 . 1 1 61 61 GLU CA C 13 59.727 0.1 . 1 . . . . 59 GLU CA . 19247 1 223 . 1 1 61 61 GLU CB C 13 29.481 0.1 . 1 . . . . 59 GLU CB . 19247 1 224 . 1 1 61 61 GLU N N 15 123.249 0.2 . 1 . . . . 59 GLU N . 19247 1 225 . 1 1 62 62 GLU H H 1 8.047 0.01 . 1 . . . . 60 GLU H . 19247 1 226 . 1 1 62 62 GLU CA C 13 56.379 0.1 . 1 . . . . 60 GLU CA . 19247 1 227 . 1 1 62 62 GLU CB C 13 29.807 0.1 . 1 . . . . 60 GLU CB . 19247 1 228 . 1 1 62 62 GLU N N 15 113.752 0.2 . 1 . . . . 60 GLU N . 19247 1 229 . 1 1 63 63 ASP H H 1 7.601 0.01 . 1 . . . . 61 ASP H . 19247 1 230 . 1 1 63 63 ASP CA C 13 54.053 0.1 . 1 . . . . 61 ASP CA . 19247 1 231 . 1 1 63 63 ASP CB C 13 42.146 0.1 . 1 . . . . 61 ASP CB . 19247 1 232 . 1 1 63 63 ASP N N 15 122.874 0.2 . 1 . . . . 61 ASP N . 19247 1 233 . 1 1 64 64 LEU H H 1 7.723 0.01 . 1 . . . . 62 LEU H . 19247 1 234 . 1 1 64 64 LEU CA C 13 53.521 0.1 . 1 . . . . 62 LEU CA . 19247 1 235 . 1 1 64 64 LEU CB C 13 46.619 0.1 . 1 . . . . 62 LEU CB . 19247 1 236 . 1 1 64 64 LEU N N 15 118.620 0.2 . 1 . . . . 62 LEU N . 19247 1 237 . 1 1 65 65 LEU H H 1 8.882 0.01 . 1 . . . . 63 LEU H . 19247 1 238 . 1 1 65 65 LEU CA C 13 54.079 0.1 . 1 . . . . 63 LEU CA . 19247 1 239 . 1 1 65 65 LEU CB C 13 40.339 0.1 . 1 . . . . 63 LEU CB . 19247 1 240 . 1 1 65 65 LEU N N 15 120.055 0.2 . 1 . . . . 63 LEU N . 19247 1 241 . 1 1 66 66 ASN H H 1 8.467 0.01 . 1 . . . . 64 ASN H . 19247 1 242 . 1 1 66 66 ASN HD21 H 1 7.631 0.01 . 2 . . . . 64 ASN HD21 . 19247 1 243 . 1 1 66 66 ASN HD22 H 1 6.865 0.01 . 2 . . . . 64 ASN HD22 . 19247 1 244 . 1 1 66 66 ASN CA C 13 54.798 0.1 . 1 . . . . 64 ASN CA . 19247 1 245 . 1 1 66 66 ASN CB C 13 42.104 0.1 . 1 . . . . 64 ASN CB . 19247 1 246 . 1 1 66 66 ASN N N 15 125.051 0.2 . 1 . . . . 64 ASN N . 19247 1 247 . 1 1 66 66 ASN ND2 N 15 113.543 0.2 . 1 . . . . 64 ASN ND2 . 19247 1 248 . 1 1 67 67 ALA H H 1 8.349 0.01 . 1 . . . . 65 ALA H . 19247 1 249 . 1 1 67 67 ALA CA C 13 50.116 0.1 . 1 . . . . 65 ALA CA . 19247 1 250 . 1 1 67 67 ALA CB C 13 21.550 0.1 . 1 . . . . 65 ALA CB . 19247 1 251 . 1 1 67 67 ALA N N 15 121.571 0.2 . 1 . . . . 65 ALA N . 19247 1 252 . 1 1 68 68 LYS H H 1 8.538 0.01 . 1 . . . . 66 LYS H . 19247 1 253 . 1 1 68 68 LYS CA C 13 58.672 0.1 . 1 . . . . 66 LYS CA . 19247 1 254 . 1 1 68 68 LYS CB C 13 32.495 0.1 . 1 . . . . 66 LYS CB . 19247 1 255 . 1 1 68 68 LYS N N 15 125.305 0.2 . 1 . . . . 66 LYS N . 19247 1 256 . 1 1 69 69 GLY H H 1 8.806 0.01 . 1 . . . . 67 GLY H . 19247 1 257 . 1 1 69 69 GLY CA C 13 45.134 0.1 . 1 . . . . 67 GLY CA . 19247 1 258 . 1 1 69 69 GLY N N 15 113.913 0.2 . 1 . . . . 67 GLY N . 19247 1 259 . 1 1 70 70 GLU H H 1 7.183 0.01 . 1 . . . . 68 GLU H . 19247 1 260 . 1 1 70 70 GLU CA C 13 58.183 0.1 . 1 . . . . 68 GLU CA . 19247 1 261 . 1 1 70 70 GLU CB C 13 32.332 0.1 . 1 . . . . 68 GLU CB . 19247 1 262 . 1 1 70 70 GLU N N 15 120.264 0.2 . 1 . . . . 68 GLU N . 19247 1 263 . 1 1 71 71 THR H H 1 8.382 0.01 . 9 . . . . 69 THR H . 19247 1 264 . 1 1 71 71 THR CA C 13 59.483 0.1 . 9 . . . . 69 THR CA . 19247 1 265 . 1 1 71 71 THR CB C 13 73.636 0.1 . 9 . . . . 69 THR CB . 19247 1 266 . 1 1 71 71 THR N N 15 111.163 0.2 . 9 . . . . 69 THR N . 19247 1 267 . 1 1 72 72 PHE H H 1 8.632 0.01 . 9 . . . . 70 PHE H . 19247 1 268 . 1 1 72 72 PHE CA C 13 57.888 0.1 . 9 . . . . 70 PHE CA . 19247 1 269 . 1 1 72 72 PHE CB C 13 43.721 0.1 . 9 . . . . 70 PHE CB . 19247 1 270 . 1 1 72 72 PHE N N 15 121.117 0.2 . 9 . . . . 70 PHE N . 19247 1 271 . 1 1 73 73 GLU H H 1 7.826 0.01 . 9 . . . . 71 GLU H . 19247 1 272 . 1 1 73 73 GLU CA C 13 54.012 0.1 . 9 . . . . 71 GLU CA . 19247 1 273 . 1 1 73 73 GLU CB C 13 32.757 0.1 . 9 . . . . 71 GLU CB . 19247 1 274 . 1 1 73 73 GLU N N 15 126.571 0.2 . 9 . . . . 71 GLU N . 19247 1 275 . 1 1 74 74 VAL H H 1 8.509 0.01 . 9 . . . . 72 VAL H . 19247 1 276 . 1 1 74 74 VAL CA C 13 60.243 0.1 . 9 . . . . 72 VAL CA . 19247 1 277 . 1 1 74 74 VAL CB C 13 35.506 0.1 . 9 . . . . 72 VAL CB . 19247 1 278 . 1 1 74 74 VAL N N 15 120.216 0.2 . 9 . . . . 72 VAL N . 19247 1 279 . 1 1 75 75 ALA H H 1 8.235 0.01 . 1 . . . . 73 ALA H . 19247 1 280 . 1 1 75 75 ALA CA C 13 50.393 0.1 . 1 . . . . 73 ALA CA . 19247 1 281 . 1 1 75 75 ALA CB C 13 20.611 0.1 . 1 . . . . 73 ALA CB . 19247 1 282 . 1 1 75 75 ALA N N 15 129.277 0.2 . 1 . . . . 73 ALA N . 19247 1 283 . 1 1 76 76 LEU H H 1 7.595 0.01 . 9 . . . . 74 LEU H . 19247 1 284 . 1 1 76 76 LEU CA C 13 53.459 0.1 . 9 . . . . 74 LEU CA . 19247 1 285 . 1 1 76 76 LEU CB C 13 43.462 0.1 . 9 . . . . 74 LEU CB . 19247 1 286 . 1 1 76 76 LEU N N 15 120.661 0.2 . 9 . . . . 74 LEU N . 19247 1 287 . 1 1 77 77 SER H H 1 8.685 0.01 . 1 . . . . 75 SER H . 19247 1 288 . 1 1 77 77 SER CA C 13 59.705 0.1 . 1 . . . . 75 SER CA . 19247 1 289 . 1 1 77 77 SER CB C 13 64.976 0.1 . 1 . . . . 75 SER CB . 19247 1 290 . 1 1 77 77 SER N N 15 115.564 0.2 . 1 . . . . 75 SER N . 19247 1 291 . 1 1 78 78 ASN H H 1 7.901 0.01 . 1 . . . . 76 ASN H . 19247 1 292 . 1 1 78 78 ASN CA C 13 53.955 0.1 . 1 . . . . 76 ASN CA . 19247 1 293 . 1 1 78 78 ASN CB C 13 37.542 0.1 . 1 . . . . 76 ASN CB . 19247 1 294 . 1 1 78 78 ASN N N 15 120.283 0.2 . 1 . . . . 76 ASN N . 19247 1 295 . 1 1 79 79 LYS H H 1 8.726 0.01 . 1 . . . . 77 LYS H . 19247 1 296 . 1 1 79 79 LYS CA C 13 58.096 0.1 . 1 . . . . 77 LYS CA . 19247 1 297 . 1 1 79 79 LYS CB C 13 33.510 0.1 . 1 . . . . 77 LYS CB . 19247 1 298 . 1 1 79 79 LYS N N 15 124.846 0.2 . 1 . . . . 77 LYS N . 19247 1 299 . 1 1 80 80 GLY H H 1 8.683 0.01 . 9 . . . . 78 GLY H . 19247 1 300 . 1 1 80 80 GLY CA C 13 43.705 0.1 . 9 . . . . 78 GLY CA . 19247 1 301 . 1 1 80 80 GLY N N 15 108.545 0.2 . 9 . . . . 78 GLY N . 19247 1 302 . 1 1 81 81 GLU H H 1 8.224 0.01 . 1 . . . . 79 GLU H . 19247 1 303 . 1 1 81 81 GLU CA C 13 56.043 0.1 . 1 . . . . 79 GLU CA . 19247 1 304 . 1 1 81 81 GLU CB C 13 31.997 0.1 . 1 . . . . 79 GLU CB . 19247 1 305 . 1 1 81 81 GLU N N 15 119.480 0.2 . 1 . . . . 79 GLU N . 19247 1 306 . 1 1 82 82 TYR H H 1 9.513 0.01 . 1 . . . . 80 TYR H . 19247 1 307 . 1 1 82 82 TYR CA C 13 56.546 0.1 . 1 . . . . 80 TYR CA . 19247 1 308 . 1 1 82 82 TYR CB C 13 39.778 0.1 . 1 . . . . 80 TYR CB . 19247 1 309 . 1 1 82 82 TYR N N 15 122.951 0.2 . 1 . . . . 80 TYR N . 19247 1 310 . 1 1 83 83 SER H H 1 8.268 0.01 . 1 . . . . 81 SER H . 19247 1 311 . 1 1 83 83 SER CA C 13 58.369 0.1 . 1 . . . . 81 SER CA . 19247 1 312 . 1 1 83 83 SER CB C 13 64.760 0.1 . 1 . . . . 81 SER CB . 19247 1 313 . 1 1 83 83 SER N N 15 119.025 0.2 . 1 . . . . 81 SER N . 19247 1 314 . 1 1 84 84 PHE H H 1 7.978 0.01 . 1 . . . . 82 PHE H . 19247 1 315 . 1 1 84 84 PHE CA C 13 55.108 0.1 . 1 . . . . 82 PHE CA . 19247 1 316 . 1 1 84 84 PHE CB C 13 41.152 0.1 . 1 . . . . 82 PHE CB . 19247 1 317 . 1 1 84 84 PHE N N 15 120.151 0.2 . 1 . . . . 82 PHE N . 19247 1 318 . 1 1 85 85 TYR H H 1 9.183 0.01 . 1 . . . . 83 TYR H . 19247 1 319 . 1 1 85 85 TYR CA C 13 56.128 0.1 . 1 . . . . 83 TYR CA . 19247 1 320 . 1 1 85 85 TYR CB C 13 41.213 0.1 . 1 . . . . 83 TYR CB . 19247 1 321 . 1 1 85 85 TYR N N 15 115.679 0.2 . 1 . . . . 83 TYR N . 19247 1 322 . 1 1 86 86 CYS H H 1 7.804 0.01 . 1 . . . . 84 CYS H . 19247 1 323 . 1 1 86 86 CYS CA C 13 56.227 0.1 . 1 . . . . 84 CYS CA . 19247 1 324 . 1 1 86 86 CYS CB C 13 29.468 0.1 . 1 . . . . 84 CYS CB . 19247 1 325 . 1 1 86 86 CYS N N 15 121.558 0.2 . 1 . . . . 84 CYS N . 19247 1 326 . 1 1 87 87 SER H H 1 10.226 0.01 . 1 . . . . 85 SER H . 19247 1 327 . 1 1 87 87 SER CA C 13 64.804 0.1 . 1 . . . . 85 SER CA . 19247 1 328 . 1 1 87 87 SER CB C 13 61.346 0.1 . 1 . . . . 85 SER CB . 19247 1 329 . 1 1 87 87 SER N N 15 126.858 0.2 . 1 . . . . 85 SER N . 19247 1 330 . 1 1 88 88 PRO CA C 13 65.143 0.1 . 1 . . . . 86 PRO CA . 19247 1 331 . 1 1 88 88 PRO CB C 13 30.364 0.1 . 1 . . . . 86 PRO CB . 19247 1 332 . 1 1 89 89 HIS H H 1 7.189 0.01 . 1 . . . . 87 HIS H . 19247 1 333 . 1 1 89 89 HIS CA C 13 54.112 0.1 . 1 . . . . 87 HIS CA . 19247 1 334 . 1 1 89 89 HIS CB C 13 34.882 0.1 . 1 . . . . 87 HIS CB . 19247 1 335 . 1 1 89 89 HIS N N 15 112.823 0.2 . 1 . . . . 87 HIS N . 19247 1 336 . 1 1 90 90 GLN H H 1 7.982 0.01 . 1 . . . . 88 GLN H . 19247 1 337 . 1 1 90 90 GLN HE21 H 1 6.731 0.01 . 2 . . . . 88 GLN HE21 . 19247 1 338 . 1 1 90 90 GLN HE22 H 1 6.189 0.01 . 2 . . . . 88 GLN HE22 . 19247 1 339 . 1 1 90 90 GLN CA C 13 60.882 0.1 . 1 . . . . 88 GLN CA . 19247 1 340 . 1 1 90 90 GLN CB C 13 28.550 0.1 . 1 . . . . 88 GLN CB . 19247 1 341 . 1 1 90 90 GLN N N 15 115.395 0.2 . 1 . . . . 88 GLN N . 19247 1 342 . 1 1 90 90 GLN NE2 N 15 110.786 0.2 . 1 . . . . 88 GLN NE2 . 19247 1 343 . 1 1 91 91 GLY H H 1 8.964 0.01 . 1 . . . . 89 GLY H . 19247 1 344 . 1 1 91 91 GLY CA C 13 46.307 0.1 . 1 . . . . 89 GLY CA . 19247 1 345 . 1 1 91 91 GLY N N 15 108.839 0.2 . 1 . . . . 89 GLY N . 19247 1 346 . 1 1 92 92 ALA H H 1 7.296 0.01 . 1 . . . . 90 ALA H . 19247 1 347 . 1 1 92 92 ALA CA C 13 51.443 0.1 . 1 . . . . 90 ALA CA . 19247 1 348 . 1 1 92 92 ALA CB C 13 19.119 0.1 . 1 . . . . 90 ALA CB . 19247 1 349 . 1 1 92 92 ALA N N 15 121.585 0.2 . 1 . . . . 90 ALA N . 19247 1 350 . 1 1 93 93 GLY H H 1 7.829 0.01 . 1 . . . . 91 GLY H . 19247 1 351 . 1 1 93 93 GLY CA C 13 45.357 0.1 . 1 . . . . 91 GLY CA . 19247 1 352 . 1 1 93 93 GLY N N 15 110.686 0.2 . 1 . . . . 91 GLY N . 19247 1 353 . 1 1 94 94 MET H H 1 7.758 0.01 . 1 . . . . 92 MET H . 19247 1 354 . 1 1 94 94 MET CA C 13 56.889 0.1 . 1 . . . . 92 MET CA . 19247 1 355 . 1 1 94 94 MET CB C 13 30.379 0.1 . 1 . . . . 92 MET CB . 19247 1 356 . 1 1 94 94 MET N N 15 121.849 0.2 . 1 . . . . 92 MET N . 19247 1 357 . 1 1 95 95 VAL H H 1 8.016 0.01 . 1 . . . . 93 VAL H . 19247 1 358 . 1 1 95 95 VAL CA C 13 58.742 0.1 . 1 . . . . 93 VAL CA . 19247 1 359 . 1 1 95 95 VAL CB C 13 35.986 0.1 . 1 . . . . 93 VAL CB . 19247 1 360 . 1 1 95 95 VAL N N 15 121.870 0.2 . 1 . . . . 93 VAL N . 19247 1 361 . 1 1 96 96 GLY H H 1 8.258 0.01 . 1 . . . . 94 GLY H . 19247 1 362 . 1 1 96 96 GLY CA C 13 45.220 0.1 . 1 . . . . 94 GLY CA . 19247 1 363 . 1 1 96 96 GLY N N 15 112.491 0.2 . 1 . . . . 94 GLY N . 19247 1 364 . 1 1 97 97 LYS H H 1 8.394 0.01 . 1 . . . . 95 LYS H . 19247 1 365 . 1 1 97 97 LYS CA C 13 55.788 0.1 . 1 . . . . 95 LYS CA . 19247 1 366 . 1 1 97 97 LYS CB C 13 36.670 0.1 . 1 . . . . 95 LYS CB . 19247 1 367 . 1 1 97 97 LYS N N 15 120.037 0.2 . 1 . . . . 95 LYS N . 19247 1 368 . 1 1 98 98 VAL H H 1 9.022 0.01 . 1 . . . . 96 VAL H . 19247 1 369 . 1 1 98 98 VAL CA C 13 56.907 0.1 . 1 . . . . 96 VAL CA . 19247 1 370 . 1 1 98 98 VAL CB C 13 33.502 0.1 . 1 . . . . 96 VAL CB . 19247 1 371 . 1 1 98 98 VAL N N 15 122.497 0.2 . 1 . . . . 96 VAL N . 19247 1 372 . 1 1 99 99 THR H H 1 8.244 0.01 . 1 . . . . 97 THR H . 19247 1 373 . 1 1 99 99 THR CA C 13 61.770 0.1 . 1 . . . . 97 THR CA . 19247 1 374 . 1 1 99 99 THR CB C 13 70.286 0.1 . 1 . . . . 97 THR CB . 19247 1 375 . 1 1 99 99 THR N N 15 124.734 0.2 . 1 . . . . 97 THR N . 19247 1 376 . 1 1 100 100 VAL H H 1 9.236 0.01 . 1 . . . . 98 VAL H . 19247 1 377 . 1 1 100 100 VAL CA C 13 60.945 0.1 . 1 . . . . 98 VAL CA . 19247 1 378 . 1 1 100 100 VAL CB C 13 31.571 0.1 . 1 . . . . 98 VAL CB . 19247 1 379 . 1 1 100 100 VAL N N 15 129.027 0.2 . 1 . . . . 98 VAL N . 19247 1 380 . 1 1 101 101 ASN H H 1 8.648 0.01 . 1 . . . . 99 ASN H . 19247 1 381 . 1 1 101 101 ASN HD21 H 1 7.418 0.01 . 2 . . . . 99 ASN HD21 . 19247 1 382 . 1 1 101 101 ASN HD22 H 1 6.683 0.01 . 2 . . . . 99 ASN HD22 . 19247 1 383 . 1 1 101 101 ASN CA C 13 55.421 0.1 . 1 . . . . 99 ASN CA . 19247 1 384 . 1 1 101 101 ASN CB C 13 42.042 0.1 . 1 . . . . 99 ASN CB . 19247 1 385 . 1 1 101 101 ASN N N 15 132.462 0.2 . 1 . . . . 99 ASN N . 19247 1 386 . 1 1 101 101 ASN ND2 N 15 112.230 0.2 . 1 . . . . 99 ASN ND2 . 19247 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 19247 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'Estimated from the spectral resolution after zero filling.' _Assigned_chem_shift_list.Details ; Some residues have double resonances due to partially processed N-terminal methionine. Side chain resonance assignments were taken from the following reference: Christian Lange et al. Biochimica et Biophysica Acta 1707 (2005)179-188. ; _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 HNCACB' . . . 19247 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 3 3 ILE CA C 13 59.731 0.1 . 9 . . . . 1 ILE CA . 19247 2 2 . 1 1 3 3 ILE CB C 13 40.898 0.1 . 9 . . . . 1 ILE CB . 19247 2 3 . 1 1 4 4 ASP H H 1 7.793 0.01 . 9 . . . . 2 ASP H . 19247 2 4 . 1 1 4 4 ASP CA C 13 52.866 0.1 . 9 . . . . 2 ASP CA . 19247 2 5 . 1 1 4 4 ASP CB C 13 42.052 0.1 . 9 . . . . 2 ASP CB . 19247 2 6 . 1 1 4 4 ASP N N 15 126.557 0.2 . 9 . . . . 2 ASP N . 19247 2 7 . 1 1 5 5 VAL H H 1 8.810 0.01 . 9 . . . . 3 VAL H . 19247 2 8 . 1 1 5 5 VAL CA C 13 60.624 0.1 . 9 . . . . 3 VAL CA . 19247 2 9 . 1 1 5 5 VAL CB C 13 34.860 0.1 . 9 . . . . 3 VAL CB . 19247 2 10 . 1 1 5 5 VAL N N 15 124.473 0.2 . 9 . . . . 3 VAL N . 19247 2 11 . 1 1 22 22 SER H H 1 8.592 0.01 . 9 . . . . 20 SER H . 19247 2 12 . 1 1 22 22 SER CA C 13 56.744 0.1 . 9 . . . . 20 SER CA . 19247 2 13 . 1 1 22 22 SER CB C 13 66.301 0.1 . 9 . . . . 20 SER CB . 19247 2 14 . 1 1 22 22 SER N N 15 115.606 0.2 . 9 . . . . 20 SER N . 19247 2 15 . 1 1 23 23 ILE CA C 13 59.708 0.1 . 9 . . . . 21 ILE CA . 19247 2 16 . 1 1 23 23 ILE CB C 13 43.036 0.1 . 9 . . . . 21 ILE CB . 19247 2 17 . 1 1 24 24 SER H H 1 8.406 0.01 . 9 . . . . 22 SER H . 19247 2 18 . 1 1 24 24 SER CA C 13 56.786 0.1 . 9 . . . . 22 SER CA . 19247 2 19 . 1 1 24 24 SER CB C 13 63.291 0.1 . 9 . . . . 22 SER CB . 19247 2 20 . 1 1 24 24 SER N N 15 117.743 0.2 . 9 . . . . 22 SER N . 19247 2 21 . 1 1 25 25 PRO CA C 13 64.389 0.1 . 9 . . . . 23 PRO CA . 19247 2 22 . 1 1 25 25 PRO CB C 13 31.488 0.1 . 9 . . . . 23 PRO CB . 19247 2 23 . 1 1 26 26 GLY H H 1 9.216 0.01 . 9 . . . . 24 GLY H . 19247 2 24 . 1 1 26 26 GLY CA C 13 44.977 0.1 . 9 . . . . 24 GLY CA . 19247 2 25 . 1 1 26 26 GLY N N 15 113.639 0.2 . 9 . . . . 24 GLY N . 19247 2 26 . 1 1 27 27 GLU H H 1 7.655 0.01 . 9 . . . . 25 GLU H . 19247 2 27 . 1 1 27 27 GLU CA C 13 56.991 0.1 . 9 . . . . 25 GLU CA . 19247 2 28 . 1 1 27 27 GLU CB C 13 31.063 0.1 . 9 . . . . 25 GLU CB . 19247 2 29 . 1 1 27 27 GLU N N 15 122.031 0.2 . 9 . . . . 25 GLU N . 19247 2 30 . 1 1 28 28 LYS H H 1 7.981 0.01 . 9 . . . . 26 LYS H . 19247 2 31 . 1 1 28 28 LYS CA C 13 56.195 0.1 . 9 . . . . 26 LYS CA . 19247 2 32 . 1 1 28 28 LYS CB C 13 33.986 0.1 . 9 . . . . 26 LYS CB . 19247 2 33 . 1 1 28 28 LYS N N 15 120.767 0.2 . 9 . . . . 26 LYS N . 19247 2 34 . 1 1 29 29 ILE H H 1 8.867 0.01 . 9 . . . . 27 ILE H . 19247 2 35 . 1 1 29 29 ILE CA C 13 60.343 0.1 . 9 . . . . 27 ILE CA . 19247 2 36 . 1 1 29 29 ILE CB C 13 39.643 0.1 . 9 . . . . 27 ILE CB . 19247 2 37 . 1 1 29 29 ILE N N 15 125.962 0.2 . 9 . . . . 27 ILE N . 19247 2 38 . 1 1 30 30 VAL H H 1 8.468 0.01 . 9 . . . . 28 VAL H . 19247 2 39 . 1 1 30 30 VAL CA C 13 61.645 0.1 . 9 . . . . 28 VAL CA . 19247 2 40 . 1 1 30 30 VAL CB C 13 31.394 0.1 . 9 . . . . 28 VAL CB . 19247 2 41 . 1 1 30 30 VAL N N 15 126.622 0.2 . 9 . . . . 28 VAL N . 19247 2 42 . 1 1 32 32 LYS H H 1 9.173 0.01 . 9 . . . . 30 LYS H . 19247 2 43 . 1 1 32 32 LYS CA C 13 54.839 0.1 . 9 . . . . 30 LYS CA . 19247 2 44 . 1 1 32 32 LYS CB C 13 35.191 0.1 . 9 . . . . 30 LYS CB . 19247 2 45 . 1 1 32 32 LYS N N 15 123.160 0.2 . 9 . . . . 30 LYS N . 19247 2 46 . 1 1 59 59 MET H H 1 8.213 0.01 . 9 . . . . 57 MET H . 19247 2 47 . 1 1 59 59 MET CA C 13 56.750 0.1 . 9 . . . . 57 MET CA . 19247 2 48 . 1 1 59 59 MET CB C 13 33.548 0.1 . 9 . . . . 57 MET CB . 19247 2 49 . 1 1 59 59 MET N N 15 122.813 0.2 . 9 . . . . 57 MET N . 19247 2 50 . 1 1 71 71 THR H H 1 8.373 0.01 . 9 . . . . 69 THR H . 19247 2 51 . 1 1 71 71 THR CA C 13 59.381 0.1 . 9 . . . . 69 THR CA . 19247 2 52 . 1 1 71 71 THR CB C 13 73.687 0.1 . 9 . . . . 69 THR CB . 19247 2 53 . 1 1 71 71 THR N N 15 110.943 0.2 . 9 . . . . 69 THR N . 19247 2 54 . 1 1 72 72 PHE H H 1 8.661 0.01 . 9 . . . . 70 PHE H . 19247 2 55 . 1 1 72 72 PHE CA C 13 57.872 0.1 . 9 . . . . 70 PHE CA . 19247 2 56 . 1 1 72 72 PHE CB C 13 43.784 0.1 . 9 . . . . 70 PHE CB . 19247 2 57 . 1 1 72 72 PHE N N 15 121.041 0.2 . 9 . . . . 70 PHE N . 19247 2 58 . 1 1 73 73 GLU H H 1 7.789 0.01 . 9 . . . . 71 GLU H . 19247 2 59 . 1 1 73 73 GLU CA C 13 54.006 0.1 . 9 . . . . 71 GLU CA . 19247 2 60 . 1 1 73 73 GLU CB C 13 32.746 0.1 . 9 . . . . 71 GLU CB . 19247 2 61 . 1 1 73 73 GLU N N 15 126.573 0.2 . 9 . . . . 71 GLU N . 19247 2 62 . 1 1 74 74 VAL H H 1 8.568 0.01 . 9 . . . . 72 VAL H . 19247 2 63 . 1 1 74 74 VAL CA C 13 60.214 0.1 . 9 . . . . 72 VAL CA . 19247 2 64 . 1 1 74 74 VAL CB C 13 35.526 0.1 . 9 . . . . 72 VAL CB . 19247 2 65 . 1 1 74 74 VAL N N 15 120.459 0.2 . 9 . . . . 72 VAL N . 19247 2 66 . 1 1 76 76 LEU H H 1 7.556 0.01 . 9 . . . . 74 LEU H . 19247 2 67 . 1 1 76 76 LEU CA C 13 53.358 0.1 . 9 . . . . 74 LEU CA . 19247 2 68 . 1 1 76 76 LEU CB C 13 43.487 0.1 . 9 . . . . 74 LEU CB . 19247 2 69 . 1 1 76 76 LEU N N 15 120.616 0.2 . 9 . . . . 74 LEU N . 19247 2 70 . 1 1 80 80 GLY H H 1 8.745 0.01 . 9 . . . . 78 GLY H . 19247 2 71 . 1 1 80 80 GLY CA C 13 43.699 0.1 . 9 . . . . 78 GLY CA . 19247 2 72 . 1 1 80 80 GLY N N 15 108.538 0.2 . 9 . . . . 78 GLY N . 19247 2 stop_ save_