################################### # 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 18397 _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 . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 NH . . . 18397 1 2 CANH . . . 18397 1 3 CA(CO)NH . . . 18397 1 5 CONH . . . 18397 1 6 CO(CA)NH . . . 18397 1 7 CBCANH . . . 18397 1 8 CBCA(CO)NH . . . 18397 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 MET C C 13 171.092 0.016 . 1 . . . . 1 M C . 18397 1 2 . 1 1 1 1 MET CA C 13 54.539 0.022 . 1 . . . . 1 M CA . 18397 1 3 . 1 1 1 1 MET CB C 13 32.307 0.084 . 1 . . . . 1 M CB . 18397 1 4 . 1 1 1 1 MET CG C 13 29.999 0.000 . 1 . . . . 1 M CG . 18397 1 5 . 1 1 2 2 GLN H H 1 8.614 0.033 . 1 . . . . 2 Q HN . 18397 1 6 . 1 1 2 2 GLN HE21 H 1 7.936 0.000 . . . . . . 2 Q HE1 . 18397 1 7 . 1 1 2 2 GLN HE22 H 1 7.085 0.000 . . . . . . 2 Q HE2 . 18397 1 8 . 1 1 2 2 GLN C C 13 174.871 0.013 . 1 . . . . 2 Q C . 18397 1 9 . 1 1 2 2 GLN CA C 13 56.087 0.012 . 1 . . . . 2 Q CA . 18397 1 10 . 1 1 2 2 GLN CB C 13 30.327 0.129 . 1 . . . . 2 Q CB . 18397 1 11 . 1 1 2 2 GLN CG C 13 35.600 0.000 . 1 . . . . 2 Q CG . 18397 1 12 . 1 1 2 2 GLN CD C 13 180.276 0.008 . 1 . . . . 2 Q CD . 18397 1 13 . 1 1 2 2 GLN N N 15 125.492 0.115 . 1 . . . . 2 Q N . 18397 1 14 . 1 1 2 2 GLN NE2 N 15 113.194 0.447 . 1 . . . . 2 Q NE2 . 18397 1 15 . 1 1 3 3 TYR H H 1 9.227 0.079 . 1 . . . . 3 Y HN . 18397 1 16 . 1 1 3 3 TYR C C 13 174.879 0.002 . 1 . . . . 3 Y C . 18397 1 17 . 1 1 3 3 TYR CA C 13 57.198 0.026 . 1 . . . . 3 Y CA . 18397 1 18 . 1 1 3 3 TYR CB C 13 43.525 0.000 . 1 . . . . 3 Y CB . 18397 1 19 . 1 1 3 3 TYR N N 15 123.694 0.160 . 1 . . . . 3 Y N . 18397 1 20 . 1 1 4 4 LYS H H 1 9.393 0.019 . 1 . . . . 4 K HN . 18397 1 21 . 1 1 4 4 LYS C C 13 173.307 0.008 . 1 . . . . 4 K C . 18397 1 22 . 1 1 4 4 LYS CA C 13 55.200 0.056 . 1 . . . . 4 K CA . 18397 1 23 . 1 1 4 4 LYS CB C 13 36.295 0.075 . 1 . . . . 4 K CB . 18397 1 24 . 1 1 4 4 LYS CG C 13 25.665 0.000 . 1 . . . . 4 K CG . 18397 1 25 . 1 1 4 4 LYS CD C 13 29.060 0.000 . 1 . . . . 4 K CD . 18397 1 26 . 1 1 4 4 LYS N N 15 122.412 0.123 . 1 . . . . 4 K N . 18397 1 27 . 1 1 5 5 LEU H H 1 9.300 0.054 . 1 . . . . 5 L HN . 18397 1 28 . 1 1 5 5 LEU C C 13 174.665 0.012 . 1 . . . . 5 L C . 18397 1 29 . 1 1 5 5 LEU CA C 13 53.053 0.031 . 1 . . . . 5 L CA . 18397 1 30 . 1 1 5 5 LEU N N 15 126.229 0.203 . 1 . . . . 5 L N . 18397 1 31 . 1 1 6 6 ILE H H 1 9.170 0.062 . 1 . . . . 6 I HN . 18397 1 32 . 1 1 6 6 ILE C C 13 175.075 0.013 . 1 . . . . 6 I C . 18397 1 33 . 1 1 6 6 ILE CA C 13 60.035 0.022 . 1 . . . . 6 I CA . 18397 1 34 . 1 1 6 6 ILE CB C 13 37.888 0.000 . 1 . . . . 6 I CB . 18397 1 35 . 1 1 6 6 ILE N N 15 126.087 0.060 . 1 . . . . 6 I N . 18397 1 36 . 1 1 7 7 LEU H H 1 9.381 0.054 . 1 . . . . 7 L HN . 18397 1 37 . 1 1 7 7 LEU C C 13 174.878 0.016 . 1 . . . . 7 L C . 18397 1 38 . 1 1 7 7 LEU CA C 13 54.844 0.061 . 1 . . . . 7 L CA . 18397 1 39 . 1 1 7 7 LEU CB C 13 42.990 0.000 . 1 . . . . 7 L CB . 18397 1 40 . 1 1 7 7 LEU CD1 C 13 26.065 0.000 . 1 . . . . 7 L CD1 . 18397 1 41 . 1 1 7 7 LEU CD2 C 13 25.090 0.000 . 1 . . . . 7 L CD2 . 18397 1 42 . 1 1 7 7 LEU N N 15 126.765 0.469 . 1 . . . . 7 L N . 18397 1 43 . 1 1 8 8 ASN H H 1 9.184 0.054 . 1 . . . . 8 N HN . 18397 1 44 . 1 1 8 8 ASN HD21 H 1 7.786 0.000 . 1 . . . . 8 N HD21 . 18397 1 45 . 1 1 8 8 ASN HD22 H 1 6.878 0.113 . 1 . . . . 8 N HD22 . 18397 1 46 . 1 1 8 8 ASN C C 13 176.222 0.012 . 1 . . . . 8 N C . 18397 1 47 . 1 1 8 8 ASN CA C 13 50.786 0.023 . 1 . . . . 8 N CA . 18397 1 48 . 1 1 8 8 ASN CB C 13 38.353 0.056 . 1 . . . . 8 N CB . 18397 1 49 . 1 1 8 8 ASN CG C 13 176.302 0.022 . 1 . . . . 8 N CG . 18397 1 50 . 1 1 8 8 ASN N N 15 124.871 0.028 . 1 . . . . 8 N N . 18397 1 51 . 1 1 8 8 ASN ND2 N 15 110.606 0.212 . 1 . . . . 8 N ND2 . 18397 1 52 . 1 1 9 9 GLY H H 1 8.320 0.047 . 1 . . . . 9 G HN . 18397 1 53 . 1 1 9 9 GLY C C 13 173.028 0.019 . 1 . . . . 9 G C . 18397 1 54 . 1 1 9 9 GLY CA C 13 44.719 0.043 . 1 . . . . 9 G CA . 18397 1 55 . 1 1 9 9 GLY N N 15 109.488 0.176 . 1 . . . . 9 G N . 18397 1 56 . 1 1 10 10 LYS H H 1 10.024 0.034 . 1 . . . . 10 K HN . 18397 1 57 . 1 1 10 10 LYS C C 13 178.983 0.008 . 1 . . . . 10 K C . 18397 1 58 . 1 1 10 10 LYS CA C 13 59.396 0.032 . 1 . . . . 10 K CA . 18397 1 59 . 1 1 10 10 LYS CB C 13 32.854 0.060 . 1 . . . . 10 K CB . 18397 1 60 . 1 1 10 10 LYS CG C 13 25.641 0.000 . 1 . . . . 10 K CG . 18397 1 61 . 1 1 10 10 LYS CD C 13 29.293 0.000 . 1 . . . . 10 K CD . 18397 1 62 . 1 1 10 10 LYS N N 15 120.801 0.064 . 1 . . . . 10 K N . 18397 1 63 . 1 1 11 11 THR H H 1 9.030 0.044 . 1 . . . . 11 T HN . 18397 1 64 . 1 1 11 11 THR C C 13 173.192 0.011 . 1 . . . . 11 T C . 18397 1 65 . 1 1 11 11 THR CA C 13 62.244 0.047 . 1 . . . . 11 T CA . 18397 1 66 . 1 1 11 11 THR CB C 13 69.802 0.000 . 1 . . . . 11 T CB . 18397 1 67 . 1 1 11 11 THR CG2 C 13 22.702 0.076 . 1 . . . . 11 T CG2 . 18397 1 68 . 1 1 11 11 THR N N 15 106.632 0.090 . 1 . . . . 11 T N . 18397 1 69 . 1 1 12 12 LEU H H 1 7.528 0.078 . 1 . . . . 12 L HN . 18397 1 70 . 1 1 12 12 LEU C C 13 173.605 0.008 . 1 . . . . 12 L C . 18397 1 71 . 1 1 12 12 LEU CA C 13 54.604 0.085 . 1 . . . . 12 L CA . 18397 1 72 . 1 1 12 12 LEU CB C 13 43.300 0.003 . 1 . . . . 12 L CB . 18397 1 73 . 1 1 12 12 LEU CD1 C 13 26.127 0.000 . 2 . . . . 12 L CD1 . 18397 1 74 . 1 1 12 12 LEU N N 15 127.355 0.072 . 1 . . . . 12 L N . 18397 1 75 . 1 1 13 13 LYS H H 1 8.880 0.051 . 1 . . . . 13 K HN . 18397 1 76 . 1 1 13 13 LYS C C 13 175.588 0.006 . 1 . . . . 13 K C . 18397 1 77 . 1 1 13 13 LYS CA C 13 53.559 0.057 . 1 . . . . 13 K CA . 18397 1 78 . 1 1 13 13 LYS N N 15 123.029 0.076 . 1 . . . . 13 K N . 18397 1 79 . 1 1 14 14 GLY H H 1 8.732 0.030 . 1 . . . . 14 G HN . 18397 1 80 . 1 1 14 14 GLY C C 13 171.138 0.011 . 1 . . . . 14 G C . 18397 1 81 . 1 1 14 14 GLY CA C 13 45.095 0.056 . 1 . . . . 14 G CA . 18397 1 82 . 1 1 14 14 GLY N N 15 105.536 0.044 . 1 . . . . 14 G N . 18397 1 83 . 1 1 15 15 GLU H H 1 8.814 0.043 . 1 . . . . 15 E HN . 18397 1 84 . 1 1 15 15 GLU C C 13 173.758 0.039 . 1 . . . . 15 E C . 18397 1 85 . 1 1 15 15 GLU CA C 13 53.930 0.019 . 1 . . . . 15 E CA . 18397 1 86 . 1 1 15 15 GLU CB C 13 33.480 0.048 . 1 . . . . 15 E CB . 18397 1 87 . 1 1 15 15 GLU N N 15 121.276 0.151 . 1 . . . . 15 E N . 18397 1 88 . 1 1 16 16 THR H H 1 8.985 0.018 . 1 . . . . 16 T HN . 18397 1 89 . 1 1 16 16 THR C C 13 171.771 0.002 . 1 . . . . 16 T C . 18397 1 90 . 1 1 16 16 THR CA C 13 60.277 0.078 . 1 . . . . 16 T CA . 18397 1 91 . 1 1 16 16 THR CB C 13 70.630 0.071 . 1 . . . . 16 T CB . 18397 1 92 . 1 1 16 16 THR CG2 C 13 20.033 0.030 . 1 . . . . 16 T CG2 . 18397 1 93 . 1 1 16 16 THR N N 15 115.485 0.373 . 1 . . . . 16 T N . 18397 1 94 . 1 1 17 17 THR H H 1 8.384 0.214 . 1 . . . . 17 T HN . 18397 1 95 . 1 1 17 17 THR C C 13 173.808 0.036 . 1 . . . . 17 T C . 18397 1 96 . 1 1 17 17 THR CA C 13 60.371 0.060 . 1 . . . . 17 T CA . 18397 1 97 . 1 1 17 17 THR CB C 13 73.011 0.068 . 1 . . . . 17 T CB . 18397 1 98 . 1 1 17 17 THR CG2 C 13 21.462 0.183 . 1 . . . . 17 T CG2 . 18397 1 99 . 1 1 17 17 THR N N 15 115.452 0.332 . 1 . . . . 17 T N . 18397 1 100 . 1 1 18 18 THR H H 1 9.332 0.070 . 1 . . . . 18 T HN . 18397 1 101 . 1 1 18 18 THR C C 13 171.025 0.012 . 1 . . . . 18 T C . 18397 1 102 . 1 1 18 18 THR CA C 13 61.681 0.041 . 1 . . . . 18 T CA . 18397 1 103 . 1 1 18 18 THR CB C 13 70.986 0.045 . 1 . . . . 18 T CB . 18397 1 104 . 1 1 18 18 THR CG2 C 13 18.719 0.051 . 1 . . . . 18 T CG2 . 18397 1 105 . 1 1 18 18 THR N N 15 115.981 0.053 . 1 . . . . 18 T N . 18397 1 106 . 1 1 19 19 GLU H H 1 7.958 0.012 . 1 . . . . 19 E HN . 18397 1 107 . 1 1 19 19 GLU C C 13 175.629 0.005 . 1 . . . . 19 E C . 18397 1 108 . 1 1 19 19 GLU CA C 13 54.326 0.037 . 1 . . . . 19 E CA . 18397 1 109 . 1 1 19 19 GLU N N 15 125.042 0.064 . 1 . . . . 19 E N . 18397 1 110 . 1 1 20 20 ALA H H 1 9.585 0.026 . 1 . . . . 20 A HN . 18397 1 111 . 1 1 20 20 ALA C C 13 177.610 0.004 . 1 . . . . 20 A C . 18397 1 112 . 1 1 20 20 ALA CA C 13 50.812 0.021 . 1 . . . . 20 A CA . 18397 1 113 . 1 1 20 20 ALA CB C 13 23.712 0.044 . 1 . . . . 20 A CB . 18397 1 114 . 1 1 20 20 ALA N N 15 125.338 0.130 . 1 . . . . 20 A N . 18397 1 115 . 1 1 21 21 VAL H H 1 8.839 0.035 . 1 . . . . 21 V HN . 18397 1 116 . 1 1 21 21 VAL C C 13 174.702 0.005 . 1 . . . . 21 V C . 18397 1 117 . 1 1 21 21 VAL CA C 13 63.727 0.044 . 1 . . . . 21 V CA . 18397 1 118 . 1 1 21 21 VAL CB C 13 31.962 0.000 . 1 . . . . 21 V CB . 18397 1 119 . 1 1 21 21 VAL CG1 C 13 20.989 0.000 . 2 . . . . 21 V CG1 . 18397 1 120 . 1 1 21 21 VAL N N 15 116.466 0.184 . 1 . . . . 21 V N . 18397 1 121 . 1 1 22 22 ASP H H 1 7.381 0.029 . 1 . . . . 22 D HN . 18397 1 122 . 1 1 22 22 ASP C C 13 174.903 0.010 . 1 . . . . 22 D C . 18397 1 123 . 1 1 22 22 ASP CA C 13 52.472 0.023 . 1 . . . . 22 D CA . 18397 1 124 . 1 1 22 22 ASP CB C 13 42.674 0.456 . 1 . . . . 22 D CB . 18397 1 125 . 1 1 22 22 ASP N N 15 115.526 0.160 . 1 . . . . 22 D N . 18397 1 126 . 1 1 23 23 ALA H H 1 9.379 0.033 . 1 . . . . 23 A HN . 18397 1 127 . 1 1 23 23 ALA C C 13 179.756 0.010 . 1 . . . . 23 A C . 18397 1 128 . 1 1 23 23 ALA CA C 13 54.754 0.029 . 1 . . . . 23 A CA . 18397 1 129 . 1 1 23 23 ALA CB C 13 18.233 0.041 . 1 . . . . 23 A CB . 18397 1 130 . 1 1 23 23 ALA N N 15 122.995 0.280 . 1 . . . . 23 A N . 18397 1 131 . 1 1 24 24 ALA H H 1 8.282 0.016 . 1 . . . . 24 A HN . 18397 1 132 . 1 1 24 24 ALA C C 13 181.382 0.042 . 1 . . . . 24 A C . 18397 1 133 . 1 1 24 24 ALA CA C 13 54.717 0.030 . 1 . . . . 24 A CA . 18397 1 134 . 1 1 24 24 ALA CB C 13 18.136 0.041 . 1 . . . . 24 A CB . 18397 1 135 . 1 1 24 24 ALA N N 15 120.606 0.170 . 1 . . . . 24 A N . 18397 1 136 . 1 1 25 25 THR H H 1 8.537 0.040 . 1 . . . . 25 T HN . 18397 1 137 . 1 1 25 25 THR C C 13 175.655 0.011 . 1 . . . . 25 T C . 18397 1 138 . 1 1 25 25 THR CA C 13 67.566 0.030 . 1 . . . . 25 T CA . 18397 1 139 . 1 1 25 25 THR CB C 13 67.595 0.000 . 1 . . . . 25 T CB . 18397 1 140 . 1 1 25 25 THR CG2 C 13 21.293 0.026 . 1 . . . . 25 T CG2 . 18397 1 141 . 1 1 25 25 THR N N 15 117.026 0.039 . 1 . . . . 25 T N . 18397 1 142 . 1 1 26 26 ALA H H 1 7.441 0.032 . 1 . . . . 26 A HN . 18397 1 143 . 1 1 26 26 ALA C C 13 177.254 0.177 . 1 . . . . 26 A C . 18397 1 144 . 1 1 26 26 ALA CA C 13 55.243 0.033 . 1 . . . . 26 A CA . 18397 1 145 . 1 1 26 26 ALA CB C 13 17.563 0.068 . 1 . . . . 26 A CB . 18397 1 146 . 1 1 26 26 ALA N N 15 123.886 0.148 . 1 . . . . 26 A N . 18397 1 147 . 1 1 27 27 GLU H H 1 8.848 0.034 . 1 . . . . 27 E HN . 18397 1 148 . 1 1 27 27 GLU C C 13 177.705 0.011 . 1 . . . . 27 E C . 18397 1 149 . 1 1 27 27 GLU CA C 13 59.304 0.080 . 1 . . . . 27 E CA . 18397 1 150 . 1 1 27 27 GLU CB C 13 29.137 0.006 . 1 . . . . 27 E CB . 18397 1 151 . 1 1 27 27 GLU N N 15 116.190 0.025 . 1 . . . . 27 E N . 18397 1 152 . 1 1 28 28 LYS H H 1 7.047 0.053 . 1 . . . . 28 K HN . 18397 1 153 . 1 1 28 28 LYS C C 13 178.784 0.004 . 1 . . . . 28 K C . 18397 1 154 . 1 1 28 28 LYS CA C 13 60.492 0.072 . 1 . . . . 28 K CA . 18397 1 155 . 1 1 28 28 LYS CB C 13 32.794 0.031 . 1 . . . . 28 K CB . 18397 1 156 . 1 1 28 28 LYS N N 15 117.225 0.088 . 1 . . . . 28 K N . 18397 1 157 . 1 1 29 29 VAL H H 1 7.651 0.029 . 1 . . . . 29 V HN . 18397 1 158 . 1 1 29 29 VAL C C 13 178.587 0.023 . 1 . . . . 29 V C . 18397 1 159 . 1 1 29 29 VAL CA C 13 66.603 0.009 . 1 . . . . 29 V CA . 18397 1 160 . 1 1 29 29 VAL CB C 13 32.004 0.011 . 1 . . . . 29 V CB . 18397 1 161 . 1 1 29 29 VAL CG1 C 13 22.242 0.000 . 1 . . . . 29 V CG1 . 18397 1 162 . 1 1 29 29 VAL CG2 C 13 21.093 0.000 . 1 . . . . 29 V CG2 . 18397 1 163 . 1 1 29 29 VAL N N 15 119.031 0.148 . 1 . . . . 29 V N . 18397 1 164 . 1 1 30 30 PHE H H 1 8.795 0.012 . 1 . . . . 30 F HN . 18397 1 165 . 1 1 30 30 PHE C C 13 178.919 0.003 . 1 . . . . 30 F C . 18397 1 166 . 1 1 30 30 PHE CA C 13 57.407 0.118 . 1 . . . . 30 F CA . 18397 1 167 . 1 1 30 30 PHE N N 15 118.349 0.065 . 1 . . . . 30 F N . 18397 1 168 . 1 1 31 31 LYS H H 1 9.199 0.039 . 1 . . . . 31 K HN . 18397 1 169 . 1 1 31 31 LYS C C 13 179.592 0.031 . 1 . . . . 31 K C . 18397 1 170 . 1 1 31 31 LYS CA C 13 60.311 0.033 . 1 . . . . 31 K CA . 18397 1 171 . 1 1 31 31 LYS CB C 13 31.855 0.000 . 1 . . . . 31 K CB . 18397 1 172 . 1 1 31 31 LYS CD C 13 29.227 0.000 . 1 . . . . 31 K CD . 18397 1 173 . 1 1 31 31 LYS N N 15 120.627 0.104 . 1 . . . . 31 K N . 18397 1 174 . 1 1 32 32 GLN H H 1 7.999 0.044 . 1 . . . . 32 Q HN . 18397 1 175 . 1 1 32 32 GLN HE21 H 1 8.153 0.000 . 1 . . . . 32 Q HE21 . 18397 1 176 . 1 1 32 32 GLN HE22 H 1 7.044 0.000 . 1 . . . . 32 Q HE22 . 18397 1 177 . 1 1 32 32 GLN C C 13 177.398 0.009 . 1 . . . . 32 Q C . 18397 1 178 . 1 1 32 32 GLN CA C 13 59.045 0.010 . 1 . . . . 32 Q CA . 18397 1 179 . 1 1 32 32 GLN CB C 13 28.971 0.030 . 1 . . . . 32 Q CB . 18397 1 180 . 1 1 32 32 GLN CD C 13 179.759 0.008 . 1 . . . . 32 Q CD . 18397 1 181 . 1 1 32 32 GLN N N 15 121.124 0.090 . 1 . . . . 32 Q N . 18397 1 182 . 1 1 32 32 GLN NE2 N 15 115.639 0.601 . 1 . . . . 32 Q NE2 . 18397 1 183 . 1 1 33 33 TYR H H 1 8.765 0.055 . 1 . . . . 33 Y HN . 18397 1 184 . 1 1 33 33 TYR C C 13 178.535 0.013 . 1 . . . . 33 Y C . 18397 1 185 . 1 1 33 33 TYR CA C 13 61.876 0.046 . 1 . . . . 33 Y CA . 18397 1 186 . 1 1 33 33 TYR CB C 13 38.895 0.000 . 1 . . . . 33 Y CB . 18397 1 187 . 1 1 33 33 TYR N N 15 120.732 0.058 . 1 . . . . 33 Y N . 18397 1 188 . 1 1 34 34 ALA H H 1 9.351 0.023 . 1 . . . . 34 A HN . 18397 1 189 . 1 1 34 34 ALA C C 13 179.403 0.007 . 1 . . . . 34 A C . 18397 1 190 . 1 1 34 34 ALA CA C 13 56.301 0.051 . 1 . . . . 34 A CA . 18397 1 191 . 1 1 34 34 ALA CB C 13 17.980 0.031 . 1 . . . . 34 A CB . 18397 1 192 . 1 1 34 34 ALA N N 15 122.513 0.061 . 1 . . . . 34 A N . 18397 1 193 . 1 1 35 35 ASN H H 1 8.490 0.019 . 1 . . . . 35 N HN . 18397 1 194 . 1 1 35 35 ASN HD21 H 1 7.725 0.000 . 1 . . . . 35 N HD21 . 18397 1 195 . 1 1 35 35 ASN HD22 H 1 7.104 0.128 . 1 . . . . 35 N HD22 . 18397 1 196 . 1 1 35 35 ASN C C 13 179.449 0.100 . 1 . . . . 35 N C . 18397 1 197 . 1 1 35 35 ASN CA C 13 57.277 0.013 . 1 . . . . 35 N CA . 18397 1 198 . 1 1 35 35 ASN CB C 13 39.420 0.043 . 1 . . . . 35 N CB . 18397 1 199 . 1 1 35 35 ASN CG C 13 175.980 0.013 . 1 . . . . 35 N CG . 18397 1 200 . 1 1 35 35 ASN N N 15 118.069 0.101 . 1 . . . . 35 N N . 18397 1 201 . 1 1 35 35 ASN ND2 N 15 113.083 0.461 . 1 . . . . 35 N ND2 . 18397 1 202 . 1 1 36 36 ASP H H 1 9.138 0.022 . 1 . . . . 36 D HN . 18397 1 203 . 1 1 36 36 ASP C C 13 175.893 0.001 . 1 . . . . 36 D C . 18397 1 204 . 1 1 36 36 ASP CA C 13 56.078 0.029 . 1 . . . . 36 D CA . 18397 1 205 . 1 1 36 36 ASP CB C 13 38.448 0.090 . 1 . . . . 36 D CB . 18397 1 206 . 1 1 36 36 ASP N N 15 120.981 0.032 . 1 . . . . 36 D N . 18397 1 207 . 1 1 37 37 ASN H H 1 7.390 0.083 . 1 . . . . 37 N HN . 18397 1 208 . 1 1 37 37 ASN HD21 H 1 6.709 0.000 . 1 . . . . 37 N HD21 . 18397 1 209 . 1 1 37 37 ASN HD22 H 1 6.013 0.086 . 1 . . . . 37 N HD22 . 18397 1 210 . 1 1 37 37 ASN C C 13 174.041 0.008 . 1 . . . . 37 N C . 18397 1 211 . 1 1 37 37 ASN CA C 13 53.696 0.018 . 1 . . . . 37 N CA . 18397 1 212 . 1 1 37 37 ASN CB C 13 40.478 0.116 . 1 . . . . 37 N CB . 18397 1 213 . 1 1 37 37 ASN CG C 13 176.605 0.016 . 1 . . . . 37 N CG . 18397 1 214 . 1 1 37 37 ASN N N 15 114.744 0.098 . 1 . . . . 37 N N . 18397 1 215 . 1 1 37 37 ASN ND2 N 15 113.876 0.442 . 1 . . . . 37 N ND2 . 18397 1 216 . 1 1 38 38 GLY H H 1 8.015 0.022 . 1 . . . . 38 G HN . 18397 1 217 . 1 1 38 38 GLY C C 13 173.849 0.027 . 1 . . . . 38 G C . 18397 1 218 . 1 1 38 38 GLY CA C 13 47.033 0.069 . 1 . . . . 38 G CA . 18397 1 219 . 1 1 38 38 GLY N N 15 108.276 0.074 . 1 . . . . 38 G N . 18397 1 220 . 1 1 39 39 VAL H H 1 8.336 0.028 . 1 . . . . 39 V HN . 18397 1 221 . 1 1 39 39 VAL C C 13 174.959 0.007 . 1 . . . . 39 V C . 18397 1 222 . 1 1 39 39 VAL CA C 13 61.952 0.014 . 1 . . . . 39 V CA . 18397 1 223 . 1 1 39 39 VAL CB C 13 31.827 0.094 . 1 . . . . 39 V CB . 18397 1 224 . 1 1 39 39 VAL CG1 C 13 22.015 0.080 . 2 . . . . 39 V CG1 . 18397 1 225 . 1 1 39 39 VAL N N 15 121.642 0.046 . 1 . . . . 39 V N . 18397 1 226 . 1 1 40 40 ASP H H 1 9.221 0.040 . 1 . . . . 40 D HN . 18397 1 227 . 1 1 40 40 ASP C C 13 174.739 0.048 . 1 . . . . 40 D C . 18397 1 228 . 1 1 40 40 ASP CA C 13 52.637 0.074 . 1 . . . . 40 D CA . 18397 1 229 . 1 1 40 40 ASP CB C 13 41.176 0.007 . 1 . . . . 40 D CB . 18397 1 230 . 1 1 40 40 ASP N N 15 130.657 0.072 . 1 . . . . 40 D N . 18397 1 231 . 1 1 41 41 GLY H H 1 8.174 0.014 . 1 . . . . 41 G HN . 18397 1 232 . 1 1 41 41 GLY C C 13 172.643 0.014 . 1 . . . . 41 G C . 18397 1 233 . 1 1 41 41 GLY CA C 13 45.256 0.025 . 1 . . . . 41 G CA . 18397 1 234 . 1 1 41 41 GLY N N 15 108.113 0.142 . 1 . . . . 41 G N . 18397 1 235 . 1 1 42 42 GLU H H 1 8.678 0.018 . 1 . . . . 42 E HN . 18397 1 236 . 1 1 42 42 GLU C C 13 177.760 0.009 . 1 . . . . 42 E C . 18397 1 237 . 1 1 42 42 GLU CA C 13 54.921 0.023 . 1 . . . . 42 E CA . 18397 1 238 . 1 1 42 42 GLU CB C 13 31.053 0.000 . 1 . . . . 42 E CB . 18397 1 239 . 1 1 42 42 GLU N N 15 118.256 0.325 . 1 . . . . 42 E N . 18397 1 240 . 1 1 43 43 TRP H H 1 9.310 0.061 . 1 . . . . 43 W HN . 18397 1 241 . 1 1 43 43 TRP HE1 H 1 10.645 0.000 . 1 . . . . 43 W HE1 . 18397 1 242 . 1 1 43 43 TRP C C 13 177.163 0.013 . 1 . . . . 43 W C . 18397 1 243 . 1 1 43 43 TRP CA C 13 57.710 0.040 . 1 . . . . 43 W CA . 18397 1 244 . 1 1 43 43 TRP CB C 13 33.649 0.000 . 1 . . . . 43 W CB . 18397 1 245 . 1 1 43 43 TRP N N 15 124.691 0.102 . 1 . . . . 43 W N . 18397 1 246 . 1 1 43 43 TRP NE1 N 15 130.989 0.000 . 1 . . . . 43 W NE1 . 18397 1 247 . 1 1 44 44 THR H H 1 9.172 0.143 . 1 . . . . 44 T HN . 18397 1 248 . 1 1 44 44 THR C C 13 173.743 0.011 . 1 . . . . 44 T C . 18397 1 249 . 1 1 44 44 THR CA C 13 61.162 0.064 . 1 . . . . 44 T CA . 18397 1 250 . 1 1 44 44 THR CG2 C 13 20.900 0.000 . 1 . . . . 44 T CG2 . 18397 1 251 . 1 1 44 44 THR N N 15 109.013 0.084 . 1 . . . . 44 T N . 18397 1 252 . 1 1 45 45 TYR H H 1 9.461 0.018 . 1 . . . . 45 Y HN . 18397 1 253 . 1 1 45 45 TYR C C 13 171.761 0.016 . 1 . . . . 45 Y C . 18397 1 254 . 1 1 45 45 TYR CA C 13 58.067 0.015 . 1 . . . . 45 Y CA . 18397 1 255 . 1 1 45 45 TYR N N 15 118.389 0.099 . 1 . . . . 45 Y N . 18397 1 256 . 1 1 46 46 ASP H H 1 7.597 0.057 . 1 . . . . 46 D HN . 18397 1 257 . 1 1 46 46 ASP C C 13 175.751 0.069 . 1 . . . . 46 D C . 18397 1 258 . 1 1 46 46 ASP CA C 13 50.843 0.041 . 1 . . . . 46 D CA . 18397 1 259 . 1 1 46 46 ASP CB C 13 42.096 0.109 . 1 . . . . 46 D CB . 18397 1 260 . 1 1 46 46 ASP N N 15 126.303 0.063 . 1 . . . . 46 D N . 18397 1 261 . 1 1 47 47 ASP H H 1 8.920 0.028 . 1 . . . . 47 D HN . 18397 1 262 . 1 1 47 47 ASP C C 13 177.013 0.006 . 1 . . . . 47 D C . 18397 1 263 . 1 1 47 47 ASP CA C 13 54.694 0.036 . 1 . . . . 47 D CA . 18397 1 264 . 1 1 47 47 ASP CB C 13 42.930 0.142 . 1 . . . . 47 D CB . 18397 1 265 . 1 1 47 47 ASP N N 15 123.239 0.048 . 1 . . . . 47 D N . 18397 1 266 . 1 1 48 48 ALA H H 1 8.485 0.042 . 1 . . . . 48 A HN . 18397 1 267 . 1 1 48 48 ALA C C 13 179.369 0.053 . 1 . . . . 48 A C . 18397 1 268 . 1 1 48 48 ALA CA C 13 54.027 0.096 . 1 . . . . 48 A CA . 18397 1 269 . 1 1 48 48 ALA CB C 13 19.069 0.032 . 1 . . . . 48 A CB . 18397 1 270 . 1 1 48 48 ALA N N 15 118.389 0.204 . 1 . . . . 48 A N . 18397 1 271 . 1 1 49 49 THR H H 1 7.041 0.017 . 1 . . . . 49 T HN . 18397 1 272 . 1 1 49 49 THR C C 13 175.691 0.005 . 1 . . . . 49 T C . 18397 1 273 . 1 1 49 49 THR CA C 13 60.457 0.029 . 1 . . . . 49 T CA . 18397 1 274 . 1 1 49 49 THR CB C 13 69.903 0.013 . 1 . . . . 49 T CB . 18397 1 275 . 1 1 49 49 THR CG2 C 13 21.600 0.017 . 1 . . . . 49 T CG2 . 18397 1 276 . 1 1 49 49 THR N N 15 104.191 0.068 . 1 . . . . 49 T N . 18397 1 277 . 1 1 50 50 LYS H H 1 7.980 0.112 . 1 . . . . 50 K HN . 18397 1 278 . 1 1 50 50 LYS C C 13 175.244 0.004 . 1 . . . . 50 K C . 18397 1 279 . 1 1 50 50 LYS CA C 13 55.502 0.028 . 1 . . . . 50 K CA . 18397 1 280 . 1 1 50 50 LYS N N 15 119.386 0.080 . 1 . . . . 50 K N . 18397 1 281 . 1 1 51 51 THR H H 1 7.563 0.044 . 1 . . . . 51 T HN . 18397 1 282 . 1 1 51 51 THR C C 13 174.145 0.005 . 1 . . . . 51 T C . 18397 1 283 . 1 1 51 51 THR CA C 13 62.662 0.030 . 1 . . . . 51 T CA . 18397 1 284 . 1 1 51 51 THR CB C 13 71.835 0.128 . 1 . . . . 51 T CB . 18397 1 285 . 1 1 51 51 THR CG2 C 13 21.019 0.101 . 1 . . . . 51 T CG2 . 18397 1 286 . 1 1 51 51 THR N N 15 111.885 0.160 . 1 . . . . 51 T N . 18397 1 287 . 1 1 52 52 PHE H H 1 10.846 0.032 . 1 . . . . 52 F HN . 18397 1 288 . 1 1 52 52 PHE C C 13 175.577 0.011 . 1 . . . . 52 F C . 18397 1 289 . 1 1 52 52 PHE CA C 13 56.675 0.100 . 1 . . . . 52 F CA . 18397 1 290 . 1 1 52 52 PHE CB C 13 43.466 0.114 . 1 . . . . 52 F CB . 18397 1 291 . 1 1 52 52 PHE N N 15 130.269 0.120 . 1 . . . . 52 F N . 18397 1 292 . 1 1 53 53 THR H H 1 9.386 0.098 . 1 . . . . 53 T HN . 18397 1 293 . 1 1 53 53 THR C C 13 171.904 0.007 . 1 . . . . 53 T C . 18397 1 294 . 1 1 53 53 THR CA C 13 60.435 0.028 . 1 . . . . 53 T CA . 18397 1 295 . 1 1 53 53 THR CG2 C 13 20.975 0.000 . 1 . . . . 53 T CG2 . 18397 1 296 . 1 1 53 53 THR N N 15 111.920 0.167 . 1 . . . . 53 T N . 18397 1 297 . 1 1 54 54 VAL H H 1 8.353 0.098 . 1 . . . . 54 V HN . 18397 1 298 . 1 1 54 54 VAL C C 13 172.442 0.006 . 1 . . . . 54 V C . 18397 1 299 . 1 1 54 54 VAL CA C 13 58.666 0.019 . 1 . . . . 54 V CA . 18397 1 300 . 1 1 54 54 VAL CB C 13 32.588 0.049 . 1 . . . . 54 V CB . 18397 1 301 . 1 1 54 54 VAL CG1 C 13 21.876 0.027 . 2 . . . . 54 V CG1 . 18397 1 302 . 1 1 54 54 VAL N N 15 118.136 0.037 . 1 . . . . 54 V N . 18397 1 303 . 1 1 55 55 THR H H 1 8.548 0.028 . 1 . . . . 55 T HN . 18397 1 304 . 1 1 55 55 THR C C 13 174.055 0.006 . 1 . . . . 55 T C . 18397 1 305 . 1 1 55 55 THR CA C 13 61.514 0.056 . 1 . . . . 55 T CA . 18397 1 306 . 1 1 55 55 THR CB C 13 72.302 0.042 . 1 . . . . 55 T CB . 18397 1 307 . 1 1 55 55 THR CG2 C 13 21.298 0.078 . 1 . . . . 55 T CG2 . 18397 1 308 . 1 1 55 55 THR N N 15 123.794 0.043 . 1 . . . . 55 T N . 18397 1 309 . 1 1 56 56 GLU H H 1 8.046 0.025 . 1 . . . . 56 E HN . 18397 1 310 . 1 1 56 56 GLU C C 13 180.103 0.001 . 1 . . . . 56 E C . 18397 1 311 . 1 1 56 56 GLU CA C 13 57.562 0.029 . 1 . . . . 56 E CA . 18397 1 312 . 1 1 56 56 GLU CB C 13 33.192 0.019 . 1 . . . . 56 E CB . 18397 1 313 . 1 1 56 56 GLU N N 15 131.081 0.103 . 1 . . . . 56 E N . 18397 1 stop_ save_