################################### # 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 27640 _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 '2D 1H-15N HSQC' . . . 27640 1 2 '3D HNCO' . . . 27640 1 3 '3D HNCA' . . . 27640 1 4 '3D HNCACB' . . . 27640 1 5 '3D HN(CO)CA' . . . 27640 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 . . 27640 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 8 8 MET H H 1 8.225 . . 1 . . . . . 1 M HN . 27640 1 2 . 1 1 8 8 MET C C 13 172.864 . . 1 . . . . . 1 M C . 27640 1 3 . 1 1 8 8 MET CA C 13 50.404 . . 1 . . . . . 1 M CA . 27640 1 4 . 1 1 8 8 MET CB C 13 30.344 . . 1 . . . . . 1 M CB . 27640 1 5 . 1 1 8 8 MET N N 15 120.005 . . 1 . . . . . 1 M N . 27640 1 6 . 1 1 9 9 ILE H H 1 7.984 . . 1 . . . . . 2 I HN . 27640 1 7 . 1 1 9 9 ILE C C 13 173.046 . . 1 . . . . . 2 I C . 27640 1 8 . 1 1 9 9 ILE CA C 13 60.125 . . 1 . . . . . 2 I CA . 27640 1 9 . 1 1 9 9 ILE CB C 13 35.877 . . 1 . . . . . 2 I CB . 27640 1 10 . 1 1 9 9 ILE N N 15 119.731 . . 1 . . . . . 2 I N . 27640 1 11 . 1 1 10 10 LEU H H 1 8.003 . . 1 . . . . . 3 L HN . 27640 1 12 . 1 1 10 10 LEU C C 13 174.820 . . 1 . . . . . 3 L C . 27640 1 13 . 1 1 10 10 LEU CA C 13 54.975 . . 1 . . . . . 3 L CA . 27640 1 14 . 1 1 10 10 LEU CB C 13 39.412 . . 1 . . . . . 3 L CB . 27640 1 15 . 1 1 10 10 LEU N N 15 121.322 . . 1 . . . . . 3 L N . 27640 1 16 . 1 1 11 11 SER H H 1 8.039 . . 1 . . . . . 4 S HN . 27640 1 17 . 1 1 11 11 SER C C 13 172.275 . . 1 . . . . . 4 S C . 27640 1 18 . 1 1 11 11 SER CA C 13 57.131 . . 1 . . . . . 4 S CA . 27640 1 19 . 1 1 11 11 SER CB C 13 61.227 . . 1 . . . . . 4 S CB . 27640 1 20 . 1 1 11 11 SER N N 15 114.267 . . 1 . . . . . 4 S N . 27640 1 21 . 1 1 12 12 ASN H H 1 8.069 . . 1 . . . . . 5 N HN . 27640 1 22 . 1 1 12 12 ASN C C 13 173.296 . . 1 . . . . . 5 N C . 27640 1 23 . 1 1 12 12 ASN CA C 13 51.331 . . 1 . . . . . 5 N CA . 27640 1 24 . 1 1 12 12 ASN CB C 13 36.544 . . 1 . . . . . 5 N CB . 27640 1 25 . 1 1 12 12 ASN N N 15 118.849 . . 1 . . . . . 5 N N . 27640 1 26 . 1 1 13 13 THR H H 1 8.113 . . 1 . . . . . 6 T HN . 27640 1 27 . 1 1 13 13 THR C C 13 173.447 . . 1 . . . . . 6 T C . 27640 1 28 . 1 1 13 13 THR CA C 13 61.593 . . 1 . . . . . 6 T CA . 27640 1 29 . 1 1 13 13 THR CB C 13 66.465 . . 1 . . . . . 6 T CB . 27640 1 30 . 1 1 13 13 THR N N 15 100.934 . . 1 . . . . . 6 T N . 27640 1 31 . 1 1 14 14 THR H H 1 7.910 . . 1 . . . . . 7 T HN . 27640 1 32 . 1 1 14 14 THR C C 13 172.760 . . 1 . . . . . 7 T C . 27640 1 33 . 1 1 14 14 THR CA C 13 61.520 . . 1 . . . . . 7 T CA . 27640 1 34 . 1 1 14 14 THR CB C 13 66.607 . . 1 . . . . . 7 T CB . 27640 1 35 . 1 1 14 14 THR N N 15 114.673 . . 1 . . . . . 7 T N . 27640 1 36 . 1 1 15 15 ALA H H 1 7.971 . . 1 . . . . . 8 A HN . 27640 1 37 . 1 1 15 15 ALA C C 13 175.734 . . 1 . . . . . 8 A C . 27640 1 38 . 1 1 15 15 ALA CA C 13 50.915 . . 1 . . . . . 8 A CA . 27640 1 39 . 1 1 15 15 ALA CB C 13 16.543 . . 1 . . . . . 8 A CB . 27640 1 40 . 1 1 15 15 ALA N N 15 123.004 . . 1 . . . . . 8 A N . 27640 1 41 . 1 1 16 16 VAL H H 1 7.735 . . 1 . . . . . 9 V HN . 27640 1 42 . 1 1 16 16 VAL C C 13 174.134 . . 1 . . . . . 9 V C . 27640 1 43 . 1 1 16 16 VAL CA C 13 61.243 . . 1 . . . . . 9 V CA . 27640 1 44 . 1 1 16 16 VAL CB C 13 30.148 . . 1 . . . . . 9 V CB . 27640 1 45 . 1 1 16 16 VAL N N 15 113.240 . . 1 . . . . . 9 V N . 27640 1 46 . 1 1 17 17 THR H H 1 8.111 . . 1 . . . . . 10 T HN . 27640 1 47 . 1 1 17 17 THR CA C 13 65.622 . . 1 . . . . . 10 T CA . 27640 1 48 . 1 1 17 17 THR CB C 13 67.342 . . 1 . . . . . 10 T CB . 27640 1 49 . 1 1 17 17 THR N N 15 116.336 . . 1 . . . . . 10 T N . 27640 1 50 . 1 1 18 18 PRO C C 13 176.372 . . 1 . . . . . 11 P C . 27640 1 51 . 1 1 18 18 PRO CA C 13 63.801 . . 1 . . . . . 11 P CA . 27640 1 52 . 1 1 18 18 PRO CB C 13 28.224 . . 1 . . . . . 11 P CB . 27640 1 53 . 1 1 19 19 PHE H H 1 7.472 . . 1 . . . . . 12 F HN . 27640 1 54 . 1 1 19 19 PHE C C 13 174.626 . . 1 . . . . . 12 F C . 27640 1 55 . 1 1 19 19 PHE CA C 13 58.415 . . 1 . . . . . 12 F CA . 27640 1 56 . 1 1 19 19 PHE CB C 13 36.905 . . 1 . . . . . 12 F CB . 27640 1 57 . 1 1 19 19 PHE N N 15 117.358 . . 1 . . . . . 12 F N . 27640 1 58 . 1 1 20 20 LEU H H 1 8.078 . . 1 . . . . . 13 L HN . 27640 1 59 . 1 1 20 20 LEU C C 13 176.029 . . 1 . . . . . 13 L C . 27640 1 60 . 1 1 20 20 LEU CA C 13 55.315 . . 1 . . . . . 13 L CA . 27640 1 61 . 1 1 20 20 LEU CB C 13 39.284 . . 1 . . . . . 13 L CB . 27640 1 62 . 1 1 20 20 LEU N N 15 118.388 . . 1 . . . . . 13 L N . 27640 1 63 . 1 1 21 21 THR H H 1 8.385 . . 1 . . . . . 14 T HN . 27640 1 64 . 1 1 21 21 THR C C 13 173.843 . . 1 . . . . . 14 T C . 27640 1 65 . 1 1 21 21 THR CA C 13 64.333 . . 1 . . . . . 14 T CA . 27640 1 66 . 1 1 21 21 THR CB C 13 66.069 . . 1 . . . . . 14 T CB . 27640 1 67 . 1 1 21 21 THR N N 15 113.559 . . 1 . . . . . 14 T N . 27640 1 68 . 1 1 22 22 LYS H H 1 7.594 . . 1 . . . . . 15 K HN . 27640 1 69 . 1 1 22 22 LYS C C 13 175.774 . . 1 . . . . . 15 K C . 27640 1 70 . 1 1 22 22 LYS CA C 13 56.839 . . 1 . . . . . 15 K CA . 27640 1 71 . 1 1 22 22 LYS CB C 13 29.431 . . 1 . . . . . 15 K CB . 27640 1 72 . 1 1 22 22 LYS N N 15 122.694 . . 1 . . . . . 15 K N . 27640 1 73 . 1 1 23 23 LEU H H 1 7.905 . . 1 . . . . . 16 L HN . 27640 1 74 . 1 1 23 23 LEU C C 13 177.288 . . 1 . . . . . 16 L C . 27640 1 75 . 1 1 23 23 LEU CA C 13 55.491 . . 1 . . . . . 16 L CA . 27640 1 76 . 1 1 23 23 LEU CB C 13 39.429 . . 1 . . . . . 16 L CB . 27640 1 77 . 1 1 23 23 LEU N N 15 119.369 . . 1 . . . . . 16 L N . 27640 1 78 . 1 1 24 24 TRP H H 1 8.541 . . 1 . . . . . 17 W HN . 27640 1 79 . 1 1 24 24 TRP C C 13 174.694 . . 1 . . . . . 17 W C . 27640 1 80 . 1 1 24 24 TRP CA C 13 58.039 . . 1 . . . . . 17 W CA . 27640 1 81 . 1 1 24 24 TRP CB C 13 27.183 . . 1 . . . . . 17 W CB . 27640 1 82 . 1 1 24 24 TRP N N 15 121.383 . . 1 . . . . . 17 W N . 27640 1 83 . 1 1 25 25 GLN H H 1 8.358 . . 1 . . . . . 18 Q HN . 27640 1 84 . 1 1 25 25 GLN C C 13 176.115 . . 1 . . . . . 18 Q C . 27640 1 85 . 1 1 25 25 GLN CA C 13 56.678 . . 1 . . . . . 18 Q CA . 27640 1 86 . 1 1 25 25 GLN CB C 13 26.083 . . 1 . . . . . 18 Q CB . 27640 1 87 . 1 1 25 25 GLN N N 15 117.158 . . 1 . . . . . 18 Q N . 27640 1 88 . 1 1 26 26 GLU H H 1 8.248 . . 1 . . . . . 19 E HN . 27640 1 89 . 1 1 26 26 GLU C C 13 175.434 . . 1 . . . . . 19 E C . 27640 1 90 . 1 1 26 26 GLU CA C 13 55.950 . . 1 . . . . . 19 E CA . 27640 1 91 . 1 1 26 26 GLU CB C 13 26.963 . . 1 . . . . . 19 E CB . 27640 1 92 . 1 1 26 26 GLU N N 15 116.413 . . 1 . . . . . 19 E N . 27640 1 93 . 1 1 27 27 THR H H 1 7.805 . . 1 . . . . . 20 T HN . 27640 1 94 . 1 1 27 27 THR C C 13 173.396 . . 1 . . . . . 20 T C . 27640 1 95 . 1 1 27 27 THR CA C 13 63.424 . . 1 . . . . . 20 T CA . 27640 1 96 . 1 1 27 27 THR CB C 13 66.225 . . 1 . . . . . 20 T CB . 27640 1 97 . 1 1 27 27 THR N N 15 114.671 . . 1 . . . . . 20 T N . 27640 1 98 . 1 1 28 28 VAL H H 1 7.933 . . 1 . . . . . 21 V HN . 27640 1 99 . 1 1 28 28 VAL C C 13 175.258 . . 1 . . . . . 21 V C . 27640 1 100 . 1 1 28 28 VAL CA C 13 62.629 . . 1 . . . . . 21 V CA . 27640 1 101 . 1 1 28 28 VAL CB C 13 28.965 . . 1 . . . . . 21 V CB . 27640 1 102 . 1 1 28 28 VAL N N 15 119.680 . . 1 . . . . . 21 V N . 27640 1 103 . 1 1 29 29 GLN H H 1 7.584 . . 1 . . . . . 22 Q HN . 27640 1 104 . 1 1 29 29 GLN C C 13 174.744 . . 1 . . . . . 22 Q C . 27640 1 105 . 1 1 29 29 GLN CA C 13 55.159 . . 1 . . . . . 22 Q CA . 27640 1 106 . 1 1 29 29 GLN CB C 13 26.099 . . 1 . . . . . 22 Q CB . 27640 1 107 . 1 1 29 29 GLN N N 15 118.215 . . 1 . . . . . 22 Q N . 27640 1 108 . 1 1 30 30 GLN H H 1 7.833 . . 1 . . . . . 23 Q HN . 27640 1 109 . 1 1 30 30 GLN C C 13 174.688 . . 1 . . . . . 23 Q C . 27640 1 110 . 1 1 30 30 GLN CA C 13 53.982 . . 1 . . . . . 23 Q CA . 27640 1 111 . 1 1 30 30 GLN CB C 13 26.107 . . 1 . . . . . 23 Q CB . 27640 1 112 . 1 1 30 30 GLN N N 15 117.310 . . 1 . . . . . 23 Q N . 27640 1 113 . 1 1 31 31 GLY H H 1 8.087 . . 1 . . . . . 24 G HN . 27640 1 114 . 1 1 31 31 GLY C C 13 172.376 . . 1 . . . . . 24 G C . 27640 1 115 . 1 1 31 31 GLY CA C 13 41.032 . . 1 . . . . . 24 G CA . 27640 1 116 . 1 1 31 31 GLY N N 15 108.174 . . 1 . . . . . 24 G N . 27640 1 117 . 1 1 32 32 GLY H H 1 8.132 . . 1 . . . . . 25 G HN . 27640 1 118 . 1 1 32 32 GLY CA C 13 43.412 . . 1 . . . . . 25 G CA . 27640 1 119 . 1 1 32 32 GLY N N 15 108.153 . . 1 . . . . . 25 G N . 27640 1 120 . 1 1 33 33 ASN H H 1 8.149 . . 1 . . . . . 26 N HN . 27640 1 121 . 1 1 33 33 ASN C C 13 173.488 . . 1 . . . . . 26 N C . 27640 1 122 . 1 1 33 33 ASN CA C 13 51.324 . . 1 . . . . . 26 N CA . 27640 1 123 . 1 1 33 33 ASN CB C 13 36.320 . . 1 . . . . . 26 N CB . 27640 1 124 . 1 1 33 33 ASN N N 15 118.534 . . 1 . . . . . 26 N N . 27640 1 125 . 1 1 34 34 MET H H 1 8.355 . . 1 . . . . . 27 M HN . 27640 1 126 . 1 1 34 34 MET C C 13 174.299 . . 1 . . . . . 27 M C . 27640 1 127 . 1 1 34 34 MET CA C 13 54.029 . . 1 . . . . . 27 M CA . 27640 1 128 . 1 1 34 34 MET CB C 13 30.079 . . 1 . . . . . 27 M CB . 27640 1 129 . 1 1 34 34 MET N N 15 119.665 . . 1 . . . . . 27 M N . 27640 1 130 . 1 1 35 35 SER H H 1 8.148 . . 1 . . . . . 28 S HN . 27640 1 131 . 1 1 35 35 SER C C 13 173.345 . . 1 . . . . . 28 S C . 27640 1 132 . 1 1 35 35 SER CA C 13 57.925 . . 1 . . . . . 28 S CA . 27640 1 133 . 1 1 35 35 SER CB C 13 60.865 . . 1 . . . . . 28 S CB . 27640 1 134 . 1 1 35 35 SER N N 15 115.084 . . 1 . . . . . 28 S N . 27640 1 135 . 1 1 36 36 GLY H H 1 8.248 . . 1 . . . . . 29 G HN . 27640 1 136 . 1 1 36 36 GLY C C 13 172.658 . . 1 . . . . . 29 G C . 27640 1 137 . 1 1 36 36 GLY CA C 13 43.639 . . 1 . . . . . 29 G CA . 27640 1 138 . 1 1 36 36 GLY N N 15 110.308 . . 1 . . . . . 29 G N . 27640 1 139 . 1 1 37 37 LEU H H 1 7.754 . . 1 . . . . . 30 L HN . 27640 1 140 . 1 1 37 37 LEU C C 13 174.749 . . 1 . . . . . 30 L C . 27640 1 141 . 1 1 37 37 LEU CA C 13 53.959 . . 1 . . . . . 30 L CA . 27640 1 142 . 1 1 37 37 LEU CB C 13 39.877 . . 1 . . . . . 30 L CB . 27640 1 143 . 1 1 37 37 LEU N N 15 120.853 . . 1 . . . . . 30 L N . 27640 1 144 . 1 1 38 38 ALA H H 1 7.854 . . 1 . . . . . 31 A HN . 27640 1 145 . 1 1 38 38 ALA C C 13 175.129 . . 1 . . . . . 31 A C . 27640 1 146 . 1 1 38 38 ALA CA C 13 50.642 . . 1 . . . . . 31 A CA . 27640 1 147 . 1 1 38 38 ALA CB C 13 16.395 . . 1 . . . . . 31 A CB . 27640 1 148 . 1 1 38 38 ALA N N 15 120.294 . . 1 . . . . . 31 A N . 27640 1 149 . 1 1 39 39 ARG H H 1 7.755 . . 1 . . . . . 32 R HN . 27640 1 150 . 1 1 39 39 ARG C C 13 173.662 . . 1 . . . . . 32 R C . 27640 1 151 . 1 1 39 39 ARG CA C 13 53.958 . . 1 . . . . . 32 R CA . 27640 1 152 . 1 1 39 39 ARG CB C 13 27.969 . . 1 . . . . . 32 R CB . 27640 1 153 . 1 1 39 39 ARG N N 15 117.148 . . 1 . . . . . 32 R N . 27640 1 154 . 1 1 40 40 ARG H H 1 7.885 . . 1 . . . . . 33 R HN . 27640 1 155 . 1 1 40 40 ARG CA C 13 52.890 . . 1 . . . . . 33 R CA . 27640 1 156 . 1 1 40 40 ARG CB C 13 28.283 . . 1 . . . . . 33 R CB . 27640 1 157 . 1 1 40 40 ARG N N 15 119.737 . . 1 . . . . . 33 R N . 27640 1 158 . 1 1 42 42 PRO C C 13 173.883 . . 1 . . . . . 35 P C . 27640 1 159 . 1 1 42 42 PRO CA C 13 60.947 . . 1 . . . . . 35 P CA . 27640 1 160 . 1 1 43 43 ARG H H 1 8.265 . . 1 . . . . . 36 R HN . 27640 1 161 . 1 1 43 43 ARG C C 13 173.724 . . 1 . . . . . 36 R C . 27640 1 162 . 1 1 43 43 ARG CA C 13 53.954 . . 1 . . . . . 36 R CA . 27640 1 163 . 1 1 43 43 ARG CB C 13 28.570 . . 1 . . . . . 36 R CB . 27640 1 164 . 1 1 43 43 ARG N N 15 119.803 . . 1 . . . . . 36 R N . 27640 1 165 . 1 1 44 44 SER H H 1 8.325 . . 1 . . . . . 37 S HN . 27640 1 166 . 1 1 44 44 SER C C 13 172.726 . . 1 . . . . . 37 S C . 27640 1 167 . 1 1 44 44 SER CA C 13 55.971 . . 1 . . . . . 37 S CA . 27640 1 168 . 1 1 44 44 SER CB C 13 61.877 . . 1 . . . . . 37 S CB . 27640 1 169 . 1 1 44 44 SER N N 15 116.324 . . 1 . . . . . 37 S N . 27640 1 170 . 1 1 45 45 GLY H H 1 8.477 . . 1 . . . . . 38 G HN . 27640 1 171 . 1 1 45 45 GLY C C 13 171.504 . . 1 . . . . . 38 G C . 27640 1 172 . 1 1 45 45 GLY CA C 13 43.314 . . 1 . . . . . 38 G CA . 27640 1 173 . 1 1 45 45 GLY N N 15 110.951 . . 1 . . . . . 38 G N . 27640 1 174 . 1 1 46 46 ASP H H 1 8.101 . . 1 . . . . . 39 D HN . 27640 1 175 . 1 1 46 46 ASP C C 13 174.305 . . 1 . . . . . 39 D C . 27640 1 176 . 1 1 46 46 ASP CA C 13 51.713 . . 1 . . . . . 39 D CA . 27640 1 177 . 1 1 46 46 ASP CB C 13 38.890 . . 1 . . . . . 39 D CB . 27640 1 178 . 1 1 46 46 ASP N N 15 119.873 . . 1 . . . . . 39 D N . 27640 1 179 . 1 1 47 47 GLY H H 1 8.405 . . 1 . . . . . 40 G HN . 27640 1 180 . 1 1 47 47 GLY C C 13 172.071 . . 1 . . . . . 40 G C . 27640 1 181 . 1 1 47 47 GLY CA C 13 43.645 . . 1 . . . . . 40 G CA . 27640 1 182 . 1 1 47 47 GLY N N 15 109.680 . . 1 . . . . . 40 G N . 27640 1 183 . 1 1 48 48 LYS H H 1 8.071 . . 1 . . . . . 41 K HN . 27640 1 184 . 1 1 48 48 LYS C C 13 174.791 . . 1 . . . . . 41 K C . 27640 1 185 . 1 1 48 48 LYS CA C 13 55.474 . . 1 . . . . . 41 K CA . 27640 1 186 . 1 1 48 48 LYS CB C 13 30.126 . . 1 . . . . . 41 K CB . 27640 1 187 . 1 1 48 48 LYS N N 15 120.475 . . 1 . . . . . 41 K N . 27640 1 188 . 1 1 49 49 LEU H H 1 7.985 . . 1 . . . . . 42 L HN . 27640 1 189 . 1 1 49 49 LEU N N 15 120.323 . . 1 . . . . . 42 L N . 27640 1 190 . 1 1 50 50 GLU H H 1 7.975 . . 1 . . . . . 43 E HN . 27640 1 191 . 1 1 50 50 GLU C C 13 174.231 . . 1 . . . . . 43 E C . 27640 1 192 . 1 1 50 50 GLU CA C 13 56.365 . . 1 . . . . . 43 E CA . 27640 1 193 . 1 1 50 50 GLU CB C 13 30.255 . . 1 . . . . . 43 E CB . 27640 1 194 . 1 1 50 50 GLU N N 15 121.503 . . 1 . . . . . 43 E N . 27640 1 195 . 1 1 51 51 ALA H H 1 7.919 . . 1 . . . . . 44 A HN . 27640 1 196 . 1 1 51 51 ALA C C 13 175.567 . . 1 . . . . . 44 A C . 27640 1 197 . 1 1 51 51 ALA CA C 13 52.316 . . 1 . . . . . 44 A CA . 27640 1 198 . 1 1 51 51 ALA CB C 13 16.084 . . 1 . . . . . 44 A CB . 27640 1 199 . 1 1 51 51 ALA N N 15 120.670 . . 1 . . . . . 44 A N . 27640 1 200 . 1 1 52 52 LEU H H 1 7.783 . . 1 . . . . . 45 L HN . 27640 1 201 . 1 1 52 52 LEU C C 13 173.452 . . 1 . . . . . 45 L C . 27640 1 202 . 1 1 52 52 LEU CA C 13 55.295 . . 1 . . . . . 45 L CA . 27640 1 203 . 1 1 52 52 LEU N N 15 118.353 . . 1 . . . . . 45 L N . 27640 1 204 . 1 1 53 53 TYR H H 1 7.888 . . 1 . . . . . 46 Y HN . 27640 1 205 . 1 1 53 53 TYR CA C 13 56.913 . . 1 . . . . . 46 Y CA . 27640 1 206 . 1 1 53 53 TYR N N 15 121.908 . . 1 . . . . . 46 Y N . 27640 1 207 . 1 1 54 54 VAL H H 1 8.012 . . 1 . . . . . 47 V HN . 27640 1 208 . 1 1 54 54 VAL CA C 13 64.594 . . 1 . . . . . 47 V CA . 27640 1 209 . 1 1 54 54 VAL N N 15 119.630 . . 1 . . . . . 47 V N . 27640 1 210 . 1 1 55 55 LEU H H 1 8.388 . . 1 . . . . . 48 L HN . 27640 1 211 . 1 1 55 55 LEU CA C 13 55.907 . . 1 . . . . . 48 L CA . 27640 1 212 . 1 1 55 55 LEU N N 15 119.717 . . 1 . . . . . 48 L N . 27640 1 213 . 1 1 56 56 MET H H 1 8.214 . . 1 . . . . . 49 M NH . 27640 1 214 . 1 1 56 56 MET C C 13 173.961 . . 1 . . . . . 49 M C . 27640 1 215 . 1 1 56 56 MET CA C 13 54.017 . . 1 . . . . . 49 M CA . 27640 1 216 . 1 1 56 56 MET N N 15 120.116 . . 1 . . . . . 49 M N . 27640 1 217 . 1 1 57 57 VAL H H 1 8.377 . . 1 . . . . . 50 V HN . 27640 1 218 . 1 1 57 57 VAL C C 13 172.718 . . 1 . . . . . 50 V C . 27640 1 219 . 1 1 57 57 VAL CA C 13 63.833 . . 1 . . . . . 50 V CA . 27640 1 220 . 1 1 57 57 VAL CB C 13 36.409 . . 1 . . . . . 50 V CB . 27640 1 221 . 1 1 57 57 VAL N N 15 120.064 . . 1 . . . . . 50 V N . 27640 1 222 . 1 1 58 58 LEU H H 1 8.013 . . 1 . . . . . 51 L HN . 27640 1 223 . 1 1 58 58 LEU C C 13 176.877 . . 1 . . . . . 51 L C . 27640 1 224 . 1 1 58 58 LEU CA C 13 53.337 . . 1 . . . . . 51 L CA . 27640 1 225 . 1 1 58 58 LEU N N 15 120.999 . . 1 . . . . . 51 L N . 27640 1 226 . 1 1 59 59 GLY H H 1 8.788 . . 1 . . . . . 52 G HN . 27640 1 227 . 1 1 59 59 GLY C C 13 172.137 . . 1 . . . . . 52 G C . 27640 1 228 . 1 1 59 59 GLY CA C 13 44.959 . . 1 . . . . . 52 G CA . 27640 1 229 . 1 1 59 59 GLY N N 15 106.774 . . 1 . . . . . 52 G N . 27640 1 230 . 1 1 60 60 PHE H H 1 8.506 . . 1 . . . . . 53 F HN . 27640 1 231 . 1 1 60 60 PHE C C 13 176.404 . . 1 . . . . . 53 F C . 27640 1 232 . 1 1 60 60 PHE CA C 13 59.202 . . 1 . . . . . 53 F CA . 27640 1 233 . 1 1 60 60 PHE N N 15 122.200 . . 1 . . . . . 53 F N . 27640 1 234 . 1 1 61 61 PHE H H 1 8.737 . . 1 . . . . . 54 F HN . 27640 1 235 . 1 1 61 61 PHE C C 13 174.879 . . 1 . . . . . 54 F C . 27640 1 236 . 1 1 61 61 PHE CA C 13 59.088 . . 1 . . . . . 54 F CA . 27640 1 237 . 1 1 61 61 PHE CB C 13 36.487 . . 1 . . . . . 54 F CB . 27640 1 238 . 1 1 61 61 PHE N N 15 120.887 . . 1 . . . . . 54 F N . 27640 1 239 . 1 1 62 62 GLY H H 1 9.043 . . 1 . . . . . 55 G HN . 27640 1 240 . 1 1 62 62 GLY C C 13 172.078 . . 1 . . . . . 55 G C . 27640 1 241 . 1 1 62 62 GLY CA C 13 45.115 . . 1 . . . . . 55 G CA . 27640 1 242 . 1 1 62 62 GLY N N 15 107.554 . . 1 . . . . . 55 G N . 27640 1 243 . 1 1 63 63 PHE H H 1 8.624 . . 1 . . . . . 56 F HN . 27640 1 244 . 1 1 63 63 PHE C C 13 175.139 . . 1 . . . . . 56 F C . 27640 1 245 . 1 1 63 63 PHE CA C 13 58.785 . . 1 . . . . . 56 F CA . 27640 1 246 . 1 1 63 63 PHE CB C 13 36.688 . . 1 . . . . . 56 F CB . 27640 1 247 . 1 1 63 63 PHE N N 15 120.496 . . 1 . . . . . 56 F N . 27640 1 248 . 1 1 64 64 THR H H 1 7.899 . . 1 . . . . . 57 T HN . 27640 1 249 . 1 1 64 64 THR C C 13 174.013 . . 1 . . . . . 57 T C . 27640 1 250 . 1 1 64 64 THR CA C 13 61.231 . . 1 . . . . . 57 T CA . 27640 1 251 . 1 1 64 64 THR CB C 13 67.148 . . 1 . . . . . 57 T CB . 27640 1 252 . 1 1 64 64 THR N N 15 115.582 . . 1 . . . . . 57 T N . 27640 1 253 . 1 1 65 65 VAL H H 1 8.055 . . 1 . . . . . 58 V HN . 27640 1 254 . 1 1 65 65 VAL C C 13 175.289 . . 1 . . . . . 58 V C . 27640 1 255 . 1 1 65 65 VAL CA C 13 58.045 . . 1 . . . . . 58 V CA . 27640 1 256 . 1 1 65 65 VAL CB C 13 36.327 . . 1 . . . . . 58 V CB . 27640 1 257 . 1 1 65 65 VAL N N 15 119.413 . . 1 . . . . . 58 V N . 27640 1 258 . 1 1 66 66 GLY H H 1 8.445 . . 1 . . . . . 59 G HN . 27640 1 259 . 1 1 66 66 GLY CA C 13 45.134 . . 1 . . . . . 59 G CA . 27640 1 260 . 1 1 66 66 GLY N N 15 108.292 . . 1 . . . . . 59 G N . 27640 1 261 . 1 1 67 67 GLY H H 1 7.664 . . 1 . . . . . 60 G HN . 27640 1 262 . 1 1 67 67 GLY N N 15 108.362 . . 1 . . . . . 60 G N . 27640 1 263 . 1 1 68 68 ILE H H 1 8.009 . . 1 . . . . . 61 I HN . 27640 1 264 . 1 1 68 68 ILE C C 13 175.875 . . 1 . . . . . 61 I C . 27640 1 265 . 1 1 68 68 ILE CA C 13 62.549 . . 1 . . . . . 61 I CA . 27640 1 266 . 1 1 68 68 ILE N N 15 120.117 . . 1 . . . . . 61 I N . 27640 1 267 . 1 1 69 69 MET H H 1 8.371 . . 1 . . . . . 62 M HN . 27640 1 268 . 1 1 69 69 MET C C 13 175.614 . . 1 . . . . . 62 M C . 27640 1 269 . 1 1 69 69 MET CA C 13 56.610 . . 1 . . . . . 62 M CA . 27640 1 270 . 1 1 69 69 MET CB C 13 36.219 . . 1 . . . . . 62 M CB . 27640 1 271 . 1 1 69 69 MET N N 15 119.344 . . 1 . . . . . 62 M N . 27640 1 272 . 1 1 70 70 LEU H H 1 8.574 . . 1 . . . . . 63 L HN . 27640 1 273 . 1 1 70 70 LEU C C 13 176.291 . . 1 . . . . . 63 L C . 27640 1 274 . 1 1 70 70 LEU CA C 13 55.749 . . 1 . . . . . 63 L CA . 27640 1 275 . 1 1 70 70 LEU CB C 13 39.084 . . 1 . . . . . 63 L CB . 27640 1 276 . 1 1 70 70 LEU N N 15 119.083 . . 1 . . . . . 63 L N . 27640 1 277 . 1 1 71 71 SER H H 1 7.956 . . 1 . . . . . 64 S HN . 27640 1 278 . 1 1 71 71 SER CA C 13 59.577 . . 1 . . . . . 64 S CA . 27640 1 279 . 1 1 71 71 SER N N 15 114.492 . . 1 . . . . . 64 S N . 27640 1 280 . 1 1 72 72 TYR H H 1 8.192 . . 1 . . . . . 65 Y HN . 27640 1 281 . 1 1 72 72 TYR C C 13 175.487 . . 1 . . . . . 65 Y C . 27640 1 282 . 1 1 72 72 TYR CA C 13 59.212 . . 1 . . . . . 65 Y CA . 27640 1 283 . 1 1 72 72 TYR N N 15 123.305 . . 1 . . . . . 65 Y N . 27640 1 284 . 1 1 73 73 ILE H H 1 8.376 . . 1 . . . . . 66 I HN . 27640 1 285 . 1 1 73 73 ILE C C 13 174.461 . . 1 . . . . . 66 I C . 27640 1 286 . 1 1 73 73 ILE CA C 13 63.036 . . 1 . . . . . 66 I CA . 27640 1 287 . 1 1 73 73 ILE N N 15 119.654 . . 1 . . . . . 66 I N . 27640 1 288 . 1 1 74 74 ARG H H 1 8.268 . . 1 . . . . . 67 R HN . 27640 1 289 . 1 1 74 74 ARG C C 13 175.634 . . 1 . . . . . 67 R C . 27640 1 290 . 1 1 74 74 ARG CA C 13 56.534 . . 1 . . . . . 67 R CA . 27640 1 291 . 1 1 74 74 ARG CB C 13 27.668 . . 1 . . . . . 67 R CB . 27640 1 292 . 1 1 74 74 ARG N N 15 119.559 . . 1 . . . . . 67 R N . 27640 1 293 . 1 1 75 75 SER H H 1 7.887 . . 1 . . . . . 68 S HN . 27640 1 294 . 1 1 75 75 SER CA C 13 58.410 . . 1 . . . . . 68 S CA . 27640 1 295 . 1 1 75 75 SER CB C 13 60.715 . . 1 . . . . . 68 S CB . 27640 1 296 . 1 1 75 75 SER N N 15 114.412 . . 1 . . . . . 68 S N . 27640 1 297 . 1 1 76 76 LYS H H 1 7.592 . . 1 . . . . . 69 K HN . 27640 1 298 . 1 1 76 76 LYS C C 13 174.991 . . 1 . . . . . 69 K C . 27640 1 299 . 1 1 76 76 LYS CA C 13 58.219 . . 1 . . . . . 69 K CA . 27640 1 300 . 1 1 76 76 LYS CB C 13 36.228 . . 1 . . . . . 69 K CB . 27640 1 301 . 1 1 76 76 LYS N N 15 120.680 . . 1 . . . . . 69 K N . 27640 1 302 . 1 1 77 77 LYS H H 1 7.865 . . 1 . . . . . 70 K HN . 27640 1 303 . 1 1 77 77 LYS C C 13 174.727 . . 1 . . . . . 70 K C . 27640 1 304 . 1 1 77 77 LYS CA C 13 54.513 . . 1 . . . . . 70 K CA . 27640 1 305 . 1 1 77 77 LYS CB C 13 29.879 . . 1 . . . . . 70 K CB . 27640 1 306 . 1 1 77 77 LYS N N 15 119.124 . . 1 . . . . . 70 K N . 27640 1 307 . 1 1 78 78 LEU H H 1 7.874 . . 1 . . . . . 71 L HN . 27640 1 308 . 1 1 78 78 LEU C C 13 175.143 . . 1 . . . . . 71 L C . 27640 1 309 . 1 1 78 78 LEU CA C 13 53.275 . . 1 . . . . . 71 L CA . 27640 1 310 . 1 1 78 78 LEU CB C 13 39.668 . . 1 . . . . . 71 L CB . 27640 1 311 . 1 1 78 78 LEU N N 15 120.494 . . 1 . . . . . 71 L N . 27640 1 312 . 1 1 79 79 GLU H H 1 8.009 . . 1 . . . . . 72 E HN . 27640 1 313 . 1 1 79 79 GLU C C 13 176.888 . . 1 . . . . . 72 E C . 27640 1 314 . 1 1 79 79 GLU CA C 13 53.287 . . 1 . . . . . 72 E CA . 27640 1 315 . 1 1 79 79 GLU CB C 13 27.552 . . 1 . . . . . 72 E CB . 27640 1 316 . 1 1 79 79 GLU N N 15 120.042 . . 1 . . . . . 72 E N . 27640 1 317 . 1 1 80 80 HIS H H 1 7.980 . . 1 . . . . . 73 H HN . 27640 1 318 . 1 1 80 80 HIS C C 13 174.392 . . 1 . . . . . 73 H C . 27640 1 319 . 1 1 80 80 HIS CA C 13 55.178 . . 1 . . . . . 73 H CA . 27640 1 320 . 1 1 80 80 HIS CB C 13 27.559 . . 1 . . . . . 73 H CB . 27640 1 321 . 1 1 80 80 HIS N N 15 117.661 . . 1 . . . . . 73 H N . 27640 1 322 . 1 1 81 81 SER H H 1 7.990 . . 1 . . . . . 74 S HN . 27640 1 323 . 1 1 81 81 SER CA C 13 56.892 . . 1 . . . . . 74 S CA . 27640 1 324 . 1 1 81 81 SER CB C 13 61.196 . . 1 . . . . . 74 S CB . 27640 1 325 . 1 1 81 81 SER N N 15 114.251 . . 1 . . . . . 74 S N . 27640 1 326 . 1 1 82 82 ASN H H 1 8.283 . . 1 . . . . . 75 N HN . 27640 1 327 . 1 1 82 82 ASN C C 13 171.861 . . 1 . . . . . 75 N C . 27640 1 328 . 1 1 82 82 ASN CA C 13 50.554 . . 1 . . . . . 75 N CA . 27640 1 329 . 1 1 82 82 ASN CB C 13 36.500 . . 1 . . . . . 75 N CB . 27640 1 330 . 1 1 82 82 ASN N N 15 120.726 . . 1 . . . . . 75 N N . 27640 1 331 . 1 1 83 83 ASP H H 1 8.036 . . 1 . . . . . 76 D HN . 27640 1 332 . 1 1 83 83 ASP CA C 13 50.127 . . 1 . . . . . 76 D CA . 27640 1 333 . 1 1 83 83 ASP CB C 13 38.870 . . 1 . . . . . 76 D CB . 27640 1 334 . 1 1 83 83 ASP N N 15 121.293 . . 1 . . . . . 76 D N . 27640 1 335 . 1 1 84 84 PRO C C 13 174.424 . . 1 . . . . . 77 P C . 27640 1 336 . 1 1 84 84 PRO CA C 13 61.357 . . 1 . . . . . 77 P CA . 27640 1 337 . 1 1 85 85 PHE H H 1 8.188 . . 1 . . . . . 78 F HN . 27640 1 338 . 1 1 85 85 PHE C C 13 173.239 . . 1 . . . . . 78 F C . 27640 1 339 . 1 1 85 85 PHE CA C 13 55.865 . . 1 . . . . . 78 F CA . 27640 1 340 . 1 1 85 85 PHE CB C 13 36.404 . . 1 . . . . . 78 F CB . 27640 1 341 . 1 1 85 85 PHE N N 15 117.821 . . 1 . . . . . 78 F N . 27640 1 342 . 1 1 86 86 ASN H H 1 7.977 . . 1 . . . . . 79 N HN . 27640 1 343 . 1 1 86 86 ASN C C 13 172.769 . . 1 . . . . . 79 N C . 27640 1 344 . 1 1 86 86 ASN CA C 13 51.739 . . 1 . . . . . 79 N CA . 27640 1 345 . 1 1 86 86 ASN CB C 13 36.502 . . 1 . . . . . 79 N CB . 27640 1 346 . 1 1 86 86 ASN N N 15 119.237 . . 1 . . . . . 79 N N . 27640 1 347 . 1 1 87 87 VAL H H 1 7.761 . . 1 . . . . . 80 V HN . 27640 1 348 . 1 1 87 87 VAL CA C 13 60.635 . . 1 . . . . . 80 V CA . 27640 1 349 . 1 1 87 87 VAL CB C 13 29.845 . . 1 . . . . . 80 V CB . 27640 1 350 . 1 1 87 87 VAL N N 15 118.482 . . 1 . . . . . 80 V N . 27640 1 351 . 1 1 88 88 TYR C C 13 173.172 . . 1 . . . . . 81 Y C . 27640 1 352 . 1 1 89 89 ILE H H 1 7.687 . . 1 . . . . . 82 I HN . 27640 1 353 . 1 1 89 89 ILE N N 15 120.874 . . 1 . . . . . 82 I N . 27640 1 354 . 1 1 90 90 GLU C C 13 173.956 . . 1 . . . . . 83 E C . 27640 1 355 . 1 1 90 90 GLU CA C 13 53.903 . . 1 . . . . . 83 E CA . 27640 1 356 . 1 1 90 90 GLU CB C 13 27.585 . . 1 . . . . . 83 E CB . 27640 1 357 . 1 1 91 91 SER H H 1 8.001 . . 1 . . . . . 84 S HN . 27640 1 358 . 1 1 91 91 SER C C 13 172.181 . . 1 . . . . . 84 S C . 27640 1 359 . 1 1 91 91 SER CA C 13 56.373 . . 1 . . . . . 84 S CA . 27640 1 360 . 1 1 91 91 SER CB C 13 61.634 . . 1 . . . . . 84 S CB . 27640 1 361 . 1 1 91 91 SER N N 15 116.303 . . 1 . . . . . 84 S N . 27640 1 362 . 1 1 92 92 ASP H H 1 8.346 . . 1 . . . . . 85 D HN . 27640 1 363 . 1 1 92 92 ASP C C 13 174.083 . . 1 . . . . . 85 D C . 27640 1 364 . 1 1 92 92 ASP CA C 13 52.586 . . 1 . . . . . 85 D CA . 27640 1 365 . 1 1 92 92 ASP CB C 13 38.219 . . 1 . . . . . 85 D CB . 27640 1 366 . 1 1 92 92 ASP N N 15 122.015 . . 1 . . . . . 85 D N . 27640 1 367 . 1 1 93 93 ALA H H 1 7.977 . . 1 . . . . . 86 A HN . 27640 1 368 . 1 1 93 93 ALA CA C 13 51.069 . . 1 . . . . . 86 A CA . 27640 1 369 . 1 1 93 93 ALA CB C 13 16.386 . . 1 . . . . . 86 A CB . 27640 1 370 . 1 1 93 93 ALA N N 15 122.622 . . 1 . . . . . 86 A N . 27640 1 371 . 1 1 95 95 GLN C C 13 172.958 . . 1 . . . . . 88 Q C . 27640 1 372 . 1 1 96 96 GLU H H 1 7.949 . . 1 . . . . . 89 E HN . 27640 1 373 . 1 1 96 96 GLU N N 15 116.600 . . 1 . . . . . 89 E N . 27640 1 374 . 1 1 100 100 ALA H H 1 7.893 . . 1 . . . . . 93 A HN . 27640 1 375 . 1 1 100 100 ALA N N 15 120.091 . . 1 . . . . . 93 A N . 27640 1 376 . 1 1 101 101 TYR H H 1 7.755 . . 1 . . . . . 94 Y HN . 27640 1 377 . 1 1 101 101 TYR C C 13 175.138 . . 1 . . . . . 94 Y C . 27640 1 378 . 1 1 101 101 TYR CA C 13 58.402 . . 1 . . . . . 94 Y CA . 27640 1 379 . 1 1 101 101 TYR CB C 13 35.593 . . 1 . . . . . 94 Y CB . 27640 1 380 . 1 1 101 101 TYR N N 15 119.600 . . 1 . . . . . 94 Y N . 27640 1 381 . 1 1 102 102 VAL H H 1 7.870 . . 1 . . . . . 95 V HN . 27640 1 382 . 1 1 102 102 VAL C C 13 175.543 . . 1 . . . . . 95 V C . 27640 1 383 . 1 1 102 102 VAL CA C 13 63.505 . . 1 . . . . . 95 V CA . 27640 1 384 . 1 1 102 102 VAL CB C 13 28.895 . . 1 . . . . . 95 V CB . 27640 1 385 . 1 1 102 102 VAL N N 15 117.867 . . 1 . . . . . 95 V N . 27640 1 386 . 1 1 103 103 GLN H H 1 8.294 . . 1 . . . . . 96 Q HN . 27640 1 387 . 1 1 103 103 GLN CA C 13 56.697 . . 1 . . . . . 96 Q CA . 27640 1 388 . 1 1 103 103 GLN CB C 13 27.478 . . 1 . . . . . 96 Q CB . 27640 1 389 . 1 1 103 103 GLN N N 15 118.834 . . 1 . . . . . 96 Q N . 27640 1 390 . 1 1 104 104 ALA CA C 13 52.137 . . 1 . . . . . 97 A CA . 27640 1 391 . 1 1 104 104 ALA CB C 13 16.047 . . 1 . . . . . 97 A CB . 27640 1 392 . 1 1 105 105 ARG H H 1 8.007 . . 1 . . . . . 98 R HN . 27640 1 393 . 1 1 105 105 ARG C C 13 176.223 . . 1 . . . . . 98 R C . 27640 1 394 . 1 1 105 105 ARG CA C 13 54.988 . . 1 . . . . . 98 R CA . 27640 1 395 . 1 1 105 105 ARG CB C 13 27.249 . . 1 . . . . . 98 R CB . 27640 1 396 . 1 1 105 105 ARG N N 15 117.533 . . 1 . . . . . 98 R N . 27640 1 397 . 1 1 106 106 VAL H H 1 8.116 . . 1 . . . . . 99 V HN . 27640 1 398 . 1 1 106 106 VAL C C 13 174.526 . . 1 . . . . . 99 V C . 27640 1 399 . 1 1 106 106 VAL CA C 13 63.169 . . 1 . . . . . 99 V CA . 27640 1 400 . 1 1 106 106 VAL N N 15 119.736 . . 1 . . . . . 99 V N . 27640 1 401 . 1 1 107 107 LEU H H 1 8.070 . . 1 . . . . . 100 L HN . 27640 1 402 . 1 1 107 107 LEU N N 15 120.802 . . 1 . . . . . 100 L N . 27640 1 403 . 1 1 108 108 GLU H H 1 8.042 . . 1 . . . . . 101 E HN . 27640 1 404 . 1 1 108 108 GLU C C 13 175.999 . . 1 . . . . . 101 E C . 27640 1 405 . 1 1 108 108 GLU CA C 13 56.137 . . 1 . . . . . 101 E CA . 27640 1 406 . 1 1 108 108 GLU CB C 13 27.072 . . 1 . . . . . 101 E CB . 27640 1 407 . 1 1 108 108 GLU N N 15 118.453 . . 1 . . . . . 101 E N . 27640 1 408 . 1 1 109 109 SER H H 1 7.909 . . 1 . . . . . 102 S HN . 27640 1 409 . 1 1 109 109 SER CA C 13 58.587 . . 1 . . . . . 102 S CA . 27640 1 410 . 1 1 109 109 SER CB C 13 60.780 . . 1 . . . . . 102 S CB . 27640 1 411 . 1 1 109 109 SER N N 15 115.166 . . 1 . . . . . 102 S N . 27640 1 412 . 1 1 111 111 ARG H H 1 7.830 . . 1 . . . . . 104 R HN . 27640 1 413 . 1 1 111 111 ARG C C 13 174.033 . . 1 . . . . . 104 R C . 27640 1 414 . 1 1 111 111 ARG CA C 13 60.647 . . 1 . . . . . 104 R CA . 27640 1 415 . 1 1 111 111 ARG CB C 13 29.459 . . 1 . . . . . 104 R CB . 27640 1 416 . 1 1 111 111 ARG N N 15 119.530 . . 1 . . . . . 104 R N . 27640 1 417 . 1 1 112 112 SER H H 1 8.172 . . 1 . . . . . 105 S HN . 27640 1 418 . 1 1 112 112 SER C C 13 172.379 . . 1 . . . . . 105 S C . 27640 1 419 . 1 1 112 112 SER CA C 13 53.755 . . 1 . . . . . 105 S CA . 27640 1 420 . 1 1 112 112 SER CB C 13 61.341 . . 1 . . . . . 105 S CB . 27640 1 421 . 1 1 112 112 SER N N 15 117.597 . . 1 . . . . . 105 S N . 27640 1 422 . 1 1 113 113 SER H H 1 7.879 . . 1 . . . . . 106 S HN . 27640 1 423 . 1 1 113 113 SER C C 13 171.819 . . 1 . . . . . 106 S C . 27640 1 424 . 1 1 113 113 SER CA C 13 56.915 . . 1 . . . . . 106 S CA . 27640 1 425 . 1 1 113 113 SER CB C 13 61.395 . . 1 . . . . . 106 S CB . 27640 1 426 . 1 1 113 113 SER N N 15 116.543 . . 1 . . . . . 106 S N . 27640 1 427 . 1 1 114 114 TYR H H 1 7.929 . . 1 . . . . . 107 Y HN . 27640 1 428 . 1 1 114 114 TYR C C 13 173.098 . . 1 . . . . . 107 Y C . 27640 1 429 . 1 1 114 114 TYR CA C 13 56.345 . . 1 . . . . . 107 Y CA . 27640 1 430 . 1 1 114 114 TYR CB C 13 36.334 . . 1 . . . . . 107 Y CB . 27640 1 431 . 1 1 114 114 TYR N N 15 121.101 . . 1 . . . . . 107 Y N . 27640 1 432 . 1 1 115 115 VAL H H 1 7.693 . . 1 . . . . . 108 V HN . 27640 1 433 . 1 1 115 115 VAL C C 13 173.466 . . 1 . . . . . 108 V C . 27640 1 434 . 1 1 115 115 VAL CA C 13 60.481 . . 1 . . . . . 108 V CA . 27640 1 435 . 1 1 115 115 VAL CB C 13 29.951 . . 1 . . . . . 108 V CB . 27640 1 436 . 1 1 115 115 VAL N N 15 120.157 . . 1 . . . . . 108 V N . 27640 1 437 . 1 1 116 116 VAL H H 1 7.835 . . 1 . . . . . 109 V HN . 27640 1 438 . 1 1 116 116 VAL C C 13 173.811 . . 1 . . . . . 109 V C . 27640 1 439 . 1 1 116 116 VAL CA C 13 60.517 . . 1 . . . . . 109 V CA . 27640 1 440 . 1 1 116 116 VAL CB C 13 30.044 . . 1 . . . . . 109 V CB . 27640 1 441 . 1 1 116 116 VAL N N 15 122.360 . . 1 . . . . . 109 V N . 27640 1 442 . 1 1 117 117 GLU H H 1 8.289 . . 1 . . . . . 110 E HN . 27640 1 443 . 1 1 117 117 GLU CA C 13 54.561 . . 1 . . . . . 110 E CA . 27640 1 444 . 1 1 117 117 GLU CB C 13 27.315 . . 1 . . . . . 110 E CB . 27640 1 445 . 1 1 117 117 GLU N N 15 123.010 . . 1 . . . . . 110 E N . 27640 1 446 . 1 1 118 118 ASN H H 1 7.718 . . 1 . . . . . 111 N HN . 27640 1 447 . 1 1 118 118 ASN N N 15 121.118 . . 1 . . . . . 111 N N . 27640 1 448 . 1 1 119 119 HIS C C 13 172.000 . . 1 . . . . . 112 H C . 27640 1 449 . 1 1 119 119 HIS CA C 13 53.634 . . 1 . . . . . 112 H CA . 27640 1 450 . 1 1 119 119 HIS CB C 13 26.991 . . 1 . . . . . 112 H CB . 27640 1 451 . 1 1 120 120 LEU H H 1 8.029 . . 1 . . . . . 113 L HN . 27640 1 452 . 1 1 120 120 LEU C C 13 174.108 . . 1 . . . . . 113 L C . 27640 1 453 . 1 1 120 120 LEU CA C 13 52.804 . . 1 . . . . . 113 L CA . 27640 1 454 . 1 1 120 120 LEU CB C 13 39.996 . . 1 . . . . . 113 L CB . 27640 1 455 . 1 1 120 120 LEU N N 15 121.867 . . 1 . . . . . 113 L N . 27640 1 456 . 1 1 121 121 ALA H H 1 8.049 . . 1 . . . . . 114 A HN . 27640 1 457 . 1 1 121 121 ALA C C 13 174.640 . . 1 . . . . . 114 A C . 27640 1 458 . 1 1 121 121 ALA CA C 13 49.833 . . 1 . . . . . 114 A CA . 27640 1 459 . 1 1 121 121 ALA CB C 13 16.473 . . 1 . . . . . 114 A CB . 27640 1 460 . 1 1 121 121 ALA N N 15 124.535 . . 1 . . . . . 114 A N . 27640 1 461 . 1 1 122 122 ILE H H 1 7.804 . . 1 . . . . . 115 I HN . 27640 1 462 . 1 1 122 122 ILE C C 13 173.461 . . 1 . . . . . 115 I C . 27640 1 463 . 1 1 122 122 ILE CA C 13 58.512 . . 1 . . . . . 115 I CA . 27640 1 464 . 1 1 122 122 ILE CB C 13 36.439 . . 1 . . . . . 115 I CB . 27640 1 465 . 1 1 122 122 ILE N N 15 119.084 . . 1 . . . . . 115 I N . 27640 1 466 . 1 1 123 123 GLU H H 1 8.262 . . 1 . . . . . 116 E HN . 27640 1 467 . 1 1 123 123 GLU C C 13 173.401 . . 1 . . . . . 116 E C . 27640 1 468 . 1 1 123 123 GLU CA C 13 53.876 . . 1 . . . . . 116 E CA . 27640 1 469 . 1 1 123 123 GLU CB C 13 27.709 . . 1 . . . . . 116 E CB . 27640 1 470 . 1 1 123 123 GLU N N 15 124.336 . . 1 . . . . . 116 E N . 27640 1 471 . 1 1 124 124 GLN H H 1 8.303 . . 1 . . . . . 117 Q HN . 27640 1 472 . 1 1 124 124 GLN CA C 13 51.118 . . 1 . . . . . 117 Q CA . 27640 1 473 . 1 1 124 124 GLN CB C 13 26.581 . . 1 . . . . . 117 Q CB . 27640 1 474 . 1 1 124 124 GLN N N 15 122.465 . . 1 . . . . . 117 Q N . 27640 1 475 . 1 1 125 125 PRO C C 13 174.158 . . 1 . . . . . 118 P C . 27640 1 476 . 1 1 125 125 PRO CA C 13 60.858 . . 1 . . . . . 118 P CA . 27640 1 477 . 1 1 125 125 PRO CB C 13 29.566 . . 1 . . . . . 118 P CB . 27640 1 478 . 1 1 126 126 ASN H H 1 8.448 . . 1 . . . . . 119 N HN . 27640 1 479 . 1 1 126 126 ASN C C 13 172.882 . . 1 . . . . . 119 N C . 27640 1 480 . 1 1 126 126 ASN CA C 13 50.831 . . 1 . . . . . 119 N CA . 27640 1 481 . 1 1 126 126 ASN CB C 13 36.186 . . 1 . . . . . 119 N CB . 27640 1 482 . 1 1 126 126 ASN N N 15 118.423 . . 1 . . . . . 119 N N . 27640 1 483 . 1 1 127 127 THR H H 1 7.919 . . 1 . . . . . 120 T HN . 27640 1 484 . 1 1 127 127 THR CA C 13 59.476 . . 1 . . . . . 120 T CA . 27640 1 485 . 1 1 127 127 THR CB C 13 66.947 . . 1 . . . . . 120 T CB . 27640 1 486 . 1 1 127 127 THR N N 15 113.728 . . 1 . . . . . 120 T N . 27640 1 487 . 1 1 128 128 HIS H H 1 8.217 . . 1 . . . . . 121 H HN . 27640 1 488 . 1 1 128 128 HIS C C 13 171.764 . . 1 . . . . . 121 H C . 27640 1 489 . 1 1 128 128 HIS CA C 13 53.028 . . 1 . . . . . 121 H CA . 27640 1 490 . 1 1 128 128 HIS CB C 13 27.086 . . 1 . . . . . 121 H CB . 27640 1 491 . 1 1 128 128 HIS N N 15 120.941 . . 1 . . . . . 121 H N . 27640 1 492 . 1 1 129 129 LEU H H 1 8.099 . . 1 . . . . . 122 L HN . 27640 1 493 . 1 1 129 129 LEU CA C 13 50.609 . . 1 . . . . . 122 L CA . 27640 1 494 . 1 1 129 129 LEU CB C 13 39.160 . . 1 . . . . . 122 L CB . 27640 1 495 . 1 1 129 129 LEU N N 15 124.943 . . 1 . . . . . 122 L N . 27640 1 496 . 1 1 130 130 PRO C C 13 174.259 . . 1 . . . . . 123 P C . 27640 1 497 . 1 1 130 130 PRO CA C 13 60.709 . . 1 . . . . . 123 P CA . 27640 1 498 . 1 1 130 130 PRO CB C 13 29.567 . . 1 . . . . . 123 P CB . 27640 1 499 . 1 1 131 131 GLU H H 1 8.404 . . 1 . . . . . 124 E HN . 27640 1 500 . 1 1 131 131 GLU C C 13 174.122 . . 1 . . . . . 124 E C . 27640 1 501 . 1 1 131 131 GLU CA C 13 54.118 . . 1 . . . . . 124 E CA . 27640 1 502 . 1 1 131 131 GLU CB C 13 27.848 . . 1 . . . . . 124 E CB . 27640 1 503 . 1 1 131 131 GLU N N 15 120.880 . . 1 . . . . . 124 E N . 27640 1 504 . 1 1 132 132 THR H H 1 8.090 . . 1 . . . . . 125 T HN . 27640 1 505 . 1 1 132 132 THR C C 13 171.555 . . 1 . . . . . 125 T C . 27640 1 506 . 1 1 132 132 THR CA C 13 59.312 . . 1 . . . . . 125 T CA . 27640 1 507 . 1 1 132 132 THR CB C 13 67.394 . . 1 . . . . . 125 T CB . 27640 1 508 . 1 1 132 132 THR N N 15 115.926 . . 1 . . . . . 125 T N . 27640 1 509 . 1 1 133 133 LYS H H 1 8.236 . . 1 . . . . . 126 K HN . 27640 1 510 . 1 1 133 133 LYS CA C 13 51.591 . . 1 . . . . . 126 K CA . 27640 1 511 . 1 1 133 133 LYS CB C 13 30.121 . . 1 . . . . . 126 K CB . 27640 1 512 . 1 1 133 133 LYS N N 15 125.228 . . 1 . . . . . 126 K N . 27640 1 513 . 1 1 134 134 PRO C C 13 173.188 . . 1 . . . . . 127 P C . 27640 1 514 . 1 1 134 134 PRO CA C 13 60.626 . . 1 . . . . . 127 P CA . 27640 1 515 . 1 1 134 134 PRO CB C 13 29.447 . . 1 . . . . . 127 P CB . 27640 1 516 . 1 1 135 135 SER H H 1 7.918 . . 1 . . . . . 128 S HN . 27640 1 517 . 1 1 135 135 SER CA C 13 53.303 . . 1 . . . . . 128 S CA . 27640 1 518 . 1 1 135 135 SER CB C 13 62.189 . . 1 . . . . . 128 S CB . 27640 1 519 . 1 1 135 135 SER N N 15 116.156 . . 1 . . . . . 128 S N . 27640 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 27640 _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 . _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 '2D 1H-15N HSQC' . . . 27640 2 2 '3D HNCO' . . . 27640 2 3 '3D HNCA' . . . 27640 2 4 '3D HNCACB' . . . 27640 2 5 '3D HN(CO)CA' . . . 27640 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 . . 27640 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 27 27 THR H H 1 7.820 . . 1 . . . . . 20 T H . 27640 2 2 . 1 1 47 47 GLY H H 1 8.422 . . 1 . . . . . 40 G H . 27640 2 3 . 1 1 52 52 LEU H H 1 7.654 . . 1 . . . . . 45 L H . 27640 2 4 . 1 1 53 53 TYR CA C 13 56.402 . . 1 . . . . . 46 Y CA . 27640 2 5 . 1 1 57 57 VAL CA C 13 53.896 . . 1 . . . . . 50 V CA . 27640 2 6 . 1 1 78 78 LEU H H 1 7.893 . . 1 . . . . . 71 L H . 27640 2 7 . 1 1 86 86 ASN H H 1 7.851 . . 1 . . . . . 79 N H . 27640 2 8 . 1 1 115 115 VAL CA C 13 60.501 . . 1 . . . . . 108 V CA . 27640 2 9 . 1 1 123 123 GLU H H 1 8.134 . . 1 . . . . . 116 E H . 27640 2 10 . 1 1 124 124 GLN H H 1 8.178 . . 1 . . . . . 117 Q H . 27640 2 stop_ save_