data_26847 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N chemical shift assignments for Protein Tyrosine Phosphatase 1B N193A variant in complex with TCS401 ; _BMRB_accession_number 26847 _BMRB_flat_file_name bmr26847.str _Entry_type original _Submission_date 2016-07-12 _Accession_date 2016-07-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Peti wolfgang . . 2 Page Rebecca . . 3 Li Yang . . 4 Choy Meng S. . 5 Machado Luciana . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 206 "13C chemical shifts" 407 "15N chemical shifts" 206 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-20 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 19224 'protein phosphatase 1B (PTP1B) residues 1-393' stop_ _Original_release_date 2016-07-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28212750 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Choy Meng S. . 2 Li Yang . . 3 Machado Luciana . . 4 Connors Christopher R. . 5 Wei Xinyu . . 6 Page Rebecca . . 7 Peti wolfgang . . stop_ _Journal_abbreviation 'Mol. Cell.' _Journal_volume 65 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 644 _Page_last 658 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Protein Tyrosine Phosphatase 1B N193A variant in complex with TCS401' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PTP 1B N193A variant' $PTP1B_N193A_variant TCS401 $entity_OTA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PTP1B_N193A_variant _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PTP1B_N193A_variant _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 308 _Mol_residue_sequence ; GHMASMEMEKEFEQIDKSGS WAAIYQDIRHEASDFPCRVA KLPKNKNRNRYRDVSPFDHS RIKLHQEDNDYINASLIKME EAQRSYILTQGPLPNTCGHF WEMVWEQKSRGVVMLNRVME KGSLKCAQYWPQKEEKEMIF EDTNLKLTLISEDIKSYYTV RQLELENLTTQETREILHFH YTTWPDFGVPESPASFLAFL FKVRESGSLSPEHGPVVVHC SAGIGRSGTFCLADTCLLLM DKRKDPSSVDIKKVLLEMRK FRMGLIQTADQLRFSYLAVI EGAKFIMGDSSVQDQWKELS HEDLEPHN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 HIS 3 MET 4 ALA 5 SER 6 MET 7 GLU 8 MET 9 GLU 10 LYS 11 GLU 12 PHE 13 GLU 14 GLN 15 ILE 16 ASP 17 LYS 18 SER 19 GLY 20 SER 21 TRP 22 ALA 23 ALA 24 ILE 25 TYR 26 GLN 27 ASP 28 ILE 29 ARG 30 HIS 31 GLU 32 ALA 33 SER 34 ASP 35 PHE 36 PRO 37 CYS 38 ARG 39 VAL 40 ALA 41 LYS 42 LEU 43 PRO 44 LYS 45 ASN 46 LYS 47 ASN 48 ARG 49 ASN 50 ARG 51 TYR 52 ARG 53 ASP 54 VAL 55 SER 56 PRO 57 PHE 58 ASP 59 HIS 60 SER 61 ARG 62 ILE 63 LYS 64 LEU 65 HIS 66 GLN 67 GLU 68 ASP 69 ASN 70 ASP 71 TYR 72 ILE 73 ASN 74 ALA 75 SER 76 LEU 77 ILE 78 LYS 79 MET 80 GLU 81 GLU 82 ALA 83 GLN 84 ARG 85 SER 86 TYR 87 ILE 88 LEU 89 THR 90 GLN 91 GLY 92 PRO 93 LEU 94 PRO 95 ASN 96 THR 97 CYS 98 GLY 99 HIS 100 PHE 101 TRP 102 GLU 103 MET 104 VAL 105 TRP 106 GLU 107 GLN 108 LYS 109 SER 110 ARG 111 GLY 112 VAL 113 VAL 114 MET 115 LEU 116 ASN 117 ARG 118 VAL 119 MET 120 GLU 121 LYS 122 GLY 123 SER 124 LEU 125 LYS 126 CYS 127 ALA 128 GLN 129 TYR 130 TRP 131 PRO 132 GLN 133 LYS 134 GLU 135 GLU 136 LYS 137 GLU 138 MET 139 ILE 140 PHE 141 GLU 142 ASP 143 THR 144 ASN 145 LEU 146 LYS 147 LEU 148 THR 149 LEU 150 ILE 151 SER 152 GLU 153 ASP 154 ILE 155 LYS 156 SER 157 TYR 158 TYR 159 THR 160 VAL 161 ARG 162 GLN 163 LEU 164 GLU 165 LEU 166 GLU 167 ASN 168 LEU 169 THR 170 THR 171 GLN 172 GLU 173 THR 174 ARG 175 GLU 176 ILE 177 LEU 178 HIS 179 PHE 180 HIS 181 TYR 182 THR 183 THR 184 TRP 185 PRO 186 ASP 187 PHE 188 GLY 189 VAL 190 PRO 191 GLU 192 SER 193 PRO 194 ALA 195 SER 196 PHE 197 LEU 198 ALA 199 PHE 200 LEU 201 PHE 202 LYS 203 VAL 204 ARG 205 GLU 206 SER 207 GLY 208 SER 209 LEU 210 SER 211 PRO 212 GLU 213 HIS 214 GLY 215 PRO 216 VAL 217 VAL 218 VAL 219 HIS 220 CYS 221 SER 222 ALA 223 GLY 224 ILE 225 GLY 226 ARG 227 SER 228 GLY 229 THR 230 PHE 231 CYS 232 LEU 233 ALA 234 ASP 235 THR 236 CYS 237 LEU 238 LEU 239 LEU 240 MET 241 ASP 242 LYS 243 ARG 244 LYS 245 ASP 246 PRO 247 SER 248 SER 249 VAL 250 ASP 251 ILE 252 LYS 253 LYS 254 VAL 255 LEU 256 LEU 257 GLU 258 MET 259 ARG 260 LYS 261 PHE 262 ARG 263 MET 264 GLY 265 LEU 266 ILE 267 GLN 268 THR 269 ALA 270 ASP 271 GLN 272 LEU 273 ARG 274 PHE 275 SER 276 TYR 277 LEU 278 ALA 279 VAL 280 ILE 281 GLU 282 GLY 283 ALA 284 LYS 285 PHE 286 ILE 287 MET 288 GLY 289 ASP 290 SER 291 SER 292 VAL 293 GLN 294 ASP 295 GLN 296 TRP 297 LYS 298 GLU 299 LEU 300 SER 301 HIS 302 GLU 303 ASP 304 LEU 305 GLU 306 PRO 307 HIS 308 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_OTA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_OTA (2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID)" _BMRB_code OTA _PDB_code OTA _Molecular_mass 270.262 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? S13 S13 S . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? O17 O17 O . 0 . ? O18 O18 O . 0 . ? N19 N19 N . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? O22 O22 O . 0 . ? O23 O23 O . 0 . ? O24 O24 O . 0 . ? H1 H1 H . 0 . ? H21 H21 H . 0 . ? H22A H22A H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H17 H17 H . 0 . ? H19 H19 H . 0 . ? H22 H22 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N1 C2 ? ? SING N1 C6 ? ? SING N1 H1 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22A ? ? DOUB C3 C4 ? ? SING C3 S13 ? ? SING C4 C5 ? ? SING C4 C15 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING S13 C14 ? ? DOUB C14 C15 ? ? SING C14 N19 ? ? SING C15 C16 ? ? SING C16 O17 ? ? DOUB C16 O18 ? ? SING O17 H17 ? ? SING N19 C20 ? ? SING N19 H19 ? ? SING C20 C21 ? ? DOUB C20 O24 ? ? SING C21 O22 ? ? DOUB C21 O23 ? ? SING O22 H22 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PTP1B_N193A_variant Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $PTP1B_N193A_variant 'recombinant technology' . Escherichia coli . pRP1B stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PTP1B_N193A_variant 0.2 mM '[U-99% 2H; U-99% 15N]' $entity_OTA 0.6 mM 'natural abundance' HEPES 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' H2O 90 '% v/v' 'natural abundance' D2O 10 '% v/v' 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PTP1B_N193A_variant 0.2 mM '[U-99% 2H; U-99% 13C; U-99% 15N]' $entity_OTA 0.6 mM 'natural abundance' HEPES 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' H2O 90 '% v/v' 'natural abundance' D2O 10 '% v/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 850 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 6.8 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N TROSY' '3D HNCACB' '3D HNCA' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PTP 1B N193A variant' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 5 5 SER H H 7.661 0.003 1 2 5 5 SER CA C 60.935 0.26 1 3 5 5 SER CB C 62.113 0.26 1 4 5 5 SER N N 114.816 0.13 1 5 8 8 MET H H 7.658 0.003 1 6 8 8 MET CA C 58.976 0.26 1 7 8 8 MET CB C 30.999 0.26 1 8 8 8 MET N N 120.635 0.13 1 9 10 10 LYS H H 8.300 0.003 1 10 10 10 LYS CA C 58.790 0.26 1 11 10 10 LYS CB C 28.335 0.26 1 12 10 10 LYS N N 119.982 0.13 1 13 11 11 GLU H H 8.113 0.003 1 14 11 11 GLU CA C 59.122 0.26 1 15 11 11 GLU CB C 28.659 0.26 1 16 11 11 GLU N N 121.715 0.13 1 17 12 12 PHE H H 8.470 0.003 1 18 12 12 PHE CA C 61.908 0.26 1 19 12 12 PHE CB C 39.313 0.26 1 20 12 12 PHE N N 119.613 0.13 1 21 13 13 GLU H H 8.153 0.003 1 22 13 13 GLU CA C 58.973 0.26 1 23 13 13 GLU CB C 28.823 0.26 1 24 13 13 GLU N N 117.795 0.13 1 25 14 14 GLN H H 7.701 0.003 1 26 14 14 GLN CA C 56.272 0.26 1 27 14 14 GLN CB C 27.419 0.26 1 28 14 14 GLN N N 118.879 0.13 1 29 15 15 ILE H H 8.043 0.003 1 30 15 15 ILE CA C 64.613 0.26 1 31 15 15 ILE CB C 37.112 0.26 1 32 15 15 ILE N N 123.028 0.13 1 33 16 16 ASP H H 8.348 0.003 1 34 16 16 ASP CA C 57.492 0.26 1 35 16 16 ASP CB C 40.760 0.26 1 36 16 16 ASP N N 119.732 0.13 1 37 17 17 LYS H H 8.290 0.003 1 38 17 17 LYS CA C 58.416 0.26 1 39 17 17 LYS CB C 31.341 0.26 1 40 17 17 LYS N N 118.107 0.13 1 41 18 18 SER H H 7.461 0.003 1 42 18 18 SER CA C 58.294 0.26 1 43 18 18 SER CB C 63.752 0.26 1 44 18 18 SER N N 111.606 0.13 1 45 19 19 GLY H H 7.754 0.003 1 46 19 19 GLY CA C 46.453 0.26 1 47 19 19 GLY N N 113.080 0.13 1 48 20 20 SER H H 7.668 0.003 1 49 20 20 SER CA C 58.466 0.26 1 50 20 20 SER CB C 62.791 0.26 1 51 20 20 SER N N 111.671 0.13 1 52 21 21 TRP H H 7.021 0.003 1 53 21 21 TRP HE1 H 10.925 0.003 1 54 21 21 TRP CA C 60.028 0.26 1 55 21 21 TRP CB C 28.032 0.26 1 56 21 21 TRP N N 121.723 0.13 1 57 21 21 TRP NE1 N 131.129 0.13 1 58 22 22 ALA H H 8.580 0.003 1 59 22 22 ALA CA C 55.072 0.26 1 60 22 22 ALA CB C 16.861 0.26 1 61 22 22 ALA N N 119.628 0.13 1 62 23 23 ALA H H 7.614 0.003 1 63 23 23 ALA CA C 54.870 0.26 1 64 23 23 ALA CB C 17.227 0.26 1 65 23 23 ALA N N 122.877 0.13 1 66 24 24 ILE H H 7.831 0.003 1 67 24 24 ILE CA C 63.384 0.26 1 68 24 24 ILE CB C 36.423 0.26 1 69 24 24 ILE N N 119.421 0.13 1 70 25 25 TYR H H 8.520 0.003 1 71 25 25 TYR CA C 61.546 0.26 1 72 25 25 TYR CB C 37.790 0.26 1 73 25 25 TYR N N 120.283 0.13 1 74 26 26 GLN H H 8.101 0.003 1 75 26 26 GLN CA C 57.925 0.26 1 76 26 26 GLN CB C 26.981 0.26 1 77 26 26 GLN N N 118.279 0.13 1 78 27 27 ASP H H 7.779 0.003 1 79 27 27 ASP CA C 57.613 0.26 1 80 27 27 ASP CB C 39.247 0.26 1 81 27 27 ASP N N 121.150 0.13 1 82 28 28 ILE H H 7.644 0.003 1 83 28 28 ILE CA C 64.641 0.26 1 84 28 28 ILE CB C 36.176 0.26 1 85 28 28 ILE N N 120.550 0.13 1 86 29 29 ARG H H 7.636 0.003 1 87 29 29 ARG CA C 59.594 0.26 1 88 29 29 ARG CB C 28.893 0.26 1 89 29 29 ARG N N 117.411 0.13 1 90 30 30 HIS H H 8.038 0.003 1 91 30 30 HIS CA C 57.644 0.26 1 92 30 30 HIS CB C 29.004 0.26 1 93 30 30 HIS N N 116.572 0.13 1 94 31 31 GLU H H 7.798 0.003 1 95 31 31 GLU CA C 56.014 0.26 1 96 31 31 GLU CB C 30.182 0.26 1 97 31 31 GLU N N 117.770 0.13 1 98 32 32 ALA H H 7.325 0.003 1 99 32 32 ALA CA C 52.393 0.26 1 100 32 32 ALA CB C 18.420 0.26 1 101 32 32 ALA N N 123.367 0.13 1 102 33 33 SER H H 7.889 0.003 1 103 33 33 SER CA C 59.048 0.26 1 104 33 33 SER CB C 64.151 0.26 1 105 33 33 SER N N 117.412 0.13 1 106 34 34 ASP H H 8.006 0.003 1 107 34 34 ASP CA C 53.217 0.26 1 108 34 34 ASP CB C 42.854 0.26 1 109 34 34 ASP N N 122.783 0.13 1 110 35 35 PHE H H 6.536 0.003 1 111 35 35 PHE CA C 54.846 0.26 1 112 35 35 PHE CB C 40.095 0.26 1 113 35 35 PHE N N 119.776 0.13 1 114 36 36 PRO CA C 64.094 0.26 1 115 36 36 PRO CB C 32.067 0.26 1 116 37 37 CYS H H 9.040 0.003 1 117 37 37 CYS CA C 56.225 0.26 1 118 37 37 CYS CB C 27.818 0.26 1 119 37 37 CYS N N 126.601 0.13 1 120 38 38 ARG H H 9.412 0.003 1 121 38 38 ARG CA C 59.459 0.26 1 122 38 38 ARG CB C 29.513 0.26 1 123 38 38 ARG N N 122.070 0.13 1 124 39 39 VAL H H 9.476 0.003 1 125 39 39 VAL CA C 66.577 0.26 1 126 39 39 VAL CB C 29.880 0.26 1 127 39 39 VAL N N 121.485 0.13 1 128 40 40 ALA H H 8.395 0.003 1 129 40 40 ALA CA C 54.283 0.26 1 130 40 40 ALA CB C 20.163 0.26 1 131 40 40 ALA N N 121.737 0.13 1 132 41 41 LYS H H 6.707 0.003 1 133 41 41 LYS CA C 54.804 0.26 1 134 41 41 LYS CB C 31.844 0.26 1 135 41 41 LYS N N 111.230 0.13 1 136 42 42 LEU H H 7.383 0.003 1 137 42 42 LEU CA C 53.701 0.26 1 138 42 42 LEU CB C 40.140 0.26 1 139 42 42 LEU N N 123.699 0.13 1 140 43 43 PRO CA C 65.562 0.26 1 141 44 44 LYS H H 8.026 0.003 1 142 44 44 LYS CA C 57.464 0.26 1 143 44 44 LYS CB C 30.447 0.26 1 144 44 44 LYS N N 114.186 0.13 1 145 45 45 ASN H H 7.639 0.003 1 146 45 45 ASN CA C 52.525 0.26 1 147 45 45 ASN CB C 38.745 0.26 1 148 45 45 ASN N N 116.964 0.13 1 149 46 46 LYS H H 7.301 0.003 1 150 46 46 LYS CA C 60.314 0.26 1 151 46 46 LYS CB C 31.527 0.26 1 152 46 46 LYS N N 123.581 0.13 1 153 47 47 ASN H H 8.292 0.003 1 154 47 47 ASN CA C 52.646 0.26 1 155 47 47 ASN CB C 36.372 0.26 1 156 47 47 ASN N N 113.904 0.13 1 157 48 48 ARG H H 7.782 0.003 1 158 48 48 ARG CA C 55.808 0.26 1 159 48 48 ARG CB C 30.518 0.26 1 160 48 48 ARG N N 114.959 0.13 1 161 49 49 ASN H H 7.377 0.003 1 162 49 49 ASN CA C 52.228 0.26 1 163 49 49 ASN CB C 40.710 0.26 1 164 49 49 ASN N N 120.112 0.13 1 165 50 50 ARG H H 9.034 0.003 1 166 50 50 ARG CA C 58.785 0.26 1 167 50 50 ARG CB C 29.961 0.26 1 168 50 50 ARG N N 126.306 0.13 1 169 51 51 TYR H H 9.306 0.003 1 170 51 51 TYR CA C 55.453 0.26 1 171 51 51 TYR CB C 39.796 0.26 1 172 51 51 TYR N N 117.107 0.13 1 173 52 52 ARG CA C 57.662 0.26 1 174 52 52 ARG CB C 28.974 0.26 1 175 53 53 ASP H H 8.916 0.003 1 176 53 53 ASP CA C 52.377 0.26 1 177 53 53 ASP CB C 38.804 0.26 1 178 53 53 ASP N N 113.225 0.13 1 179 54 54 VAL H H 6.998 0.003 1 180 54 54 VAL CA C 62.036 0.26 1 181 54 54 VAL CB C 31.817 0.26 1 182 54 54 VAL N N 119.503 0.13 1 183 55 55 SER H H 7.840 0.003 1 184 55 55 SER CA C 55.418 0.26 1 185 55 55 SER CB C 64.212 0.26 1 186 55 55 SER N N 123.990 0.13 1 187 56 56 PRO CA C 61.542 0.26 1 188 56 56 PRO CB C 31.352 0.26 1 189 57 57 PHE H H 7.014 0.003 1 190 57 57 PHE CA C 55.248 0.26 1 191 57 57 PHE CB C 38.559 0.26 1 192 57 57 PHE N N 124.844 0.13 1 193 58 58 ASP H H 9.227 0.003 1 194 58 58 ASP CA C 58.685 0.26 1 195 58 58 ASP CB C 40.118 0.26 1 196 58 58 ASP N N 124.958 0.13 1 197 59 59 HIS H H 8.908 0.003 1 198 59 59 HIS CA C 58.868 0.26 1 199 59 59 HIS CB C 29.625 0.26 1 200 59 59 HIS N N 115.550 0.13 1 201 60 60 SER H H 6.255 0.003 1 202 60 60 SER CA C 55.027 0.26 1 203 60 60 SER CB C 63.116 0.26 1 204 60 60 SER N N 108.210 0.13 1 205 61 61 ARG H H 7.163 0.003 1 206 61 61 ARG CA C 55.360 0.26 1 207 61 61 ARG CB C 27.755 0.26 1 208 61 61 ARG N N 123.170 0.13 1 209 62 62 ILE H H 7.003 0.003 1 210 62 62 ILE CA C 56.924 0.26 1 211 62 62 ILE CB C 35.443 0.26 1 212 62 62 ILE N N 122.245 0.13 1 213 63 63 LYS H H 8.410 0.003 1 214 63 63 LYS CA C 54.837 0.26 1 215 63 63 LYS CB C 32.084 0.26 1 216 63 63 LYS N N 127.487 0.13 1 217 64 64 LEU H H 9.150 0.003 1 218 64 64 LEU CA C 53.794 0.26 1 219 64 64 LEU CB C 41.444 0.26 1 220 64 64 LEU N N 125.308 0.13 1 221 65 65 HIS H H 9.458 0.003 1 222 65 65 HIS CA C 53.724 0.26 1 223 65 65 HIS CB C 26.422 0.26 1 224 65 65 HIS N N 124.007 0.13 1 225 66 66 GLN H H 7.328 0.003 1 226 66 66 GLN CA C 54.253 0.26 1 227 66 66 GLN CB C 30.654 0.26 1 228 66 66 GLN N N 119.844 0.13 1 229 67 67 GLU H H 8.364 0.003 1 230 67 67 GLU CA C 57.548 0.26 1 231 67 67 GLU CB C 29.817 0.26 1 232 67 67 GLU N N 121.278 0.13 1 233 68 68 ASP H H 8.234 0.003 1 234 68 68 ASP CA C 56.268 0.26 1 235 68 68 ASP CB C 40.520 0.26 1 236 68 68 ASP N N 118.701 0.13 1 237 69 69 ASN H H 7.353 0.003 1 238 69 69 ASN CA C 53.153 0.26 1 239 69 69 ASN CB C 37.349 0.26 1 240 69 69 ASN N N 114.252 0.13 1 241 70 70 ASP H H 8.058 0.003 1 242 70 70 ASP CA C 52.801 0.26 1 243 70 70 ASP CB C 41.201 0.26 1 244 70 70 ASP N N 126.174 0.13 1 245 71 71 TYR H H 7.922 0.003 1 246 71 71 TYR CA C 60.509 0.26 1 247 71 71 TYR CB C 38.283 0.26 1 248 71 71 TYR N N 118.788 0.13 1 249 72 72 ILE H H 7.585 0.003 1 250 72 72 ILE CA C 58.565 0.26 1 251 72 72 ILE CB C 41.167 0.26 1 252 72 72 ILE N N 125.236 0.13 1 253 73 73 ASN H H 8.076 0.003 1 254 73 73 ASN CA C 52.317 0.26 1 255 73 73 ASN CB C 35.486 0.26 1 256 73 73 ASN N N 125.354 0.13 1 257 74 74 ALA H H 7.701 0.003 1 258 74 74 ALA CA C 51.480 0.26 1 259 74 74 ALA CB C 22.368 0.26 1 260 74 74 ALA N N 129.560 0.13 1 261 75 75 SER H H 8.881 0.003 1 262 75 75 SER CA C 57.188 0.26 1 263 75 75 SER CB C 66.577 0.26 1 264 75 75 SER N N 116.770 0.13 1 265 76 76 LEU H H 8.873 0.003 1 266 76 76 LEU CA C 53.777 0.26 1 267 76 76 LEU CB C 41.591 0.26 1 268 76 76 LEU N N 127.137 0.13 1 269 77 77 ILE H H 9.360 0.003 1 270 77 77 ILE CA C 60.165 0.26 1 271 77 77 ILE CB C 36.748 0.26 1 272 77 77 ILE N N 128.335 0.13 1 273 78 78 LYS CA C 54.626 0.26 1 274 78 78 LYS CB C 32.639 0.26 1 275 79 79 MET H H 8.168 0.003 1 276 79 79 MET CA C 51.641 0.26 1 277 79 79 MET CB C 28.768 0.26 1 278 79 79 MET N N 124.014 0.13 1 279 80 80 GLU H H 8.302 0.003 1 280 80 80 GLU CA C 59.924 0.26 1 281 80 80 GLU CB C 28.863 0.26 1 282 80 80 GLU N N 126.127 0.13 1 283 81 81 GLU H H 8.842 0.003 1 284 81 81 GLU CA C 58.857 0.26 1 285 81 81 GLU CB C 28.256 0.26 1 286 81 81 GLU N N 121.418 0.13 1 287 82 82 ALA H H 7.292 0.003 1 288 82 82 ALA CA C 52.021 0.26 1 289 82 82 ALA CB C 18.426 0.26 1 290 82 82 ALA N N 117.205 0.13 1 291 83 83 GLN H H 7.630 0.003 1 292 83 83 GLN CA C 55.952 0.26 1 293 83 83 GLN CB C 25.487 0.26 1 294 83 83 GLN N N 112.571 0.13 1 295 84 84 ARG H H 7.130 0.003 1 296 84 84 ARG CA C 53.730 0.26 1 297 84 84 ARG CB C 34.619 0.26 1 298 84 84 ARG N N 117.978 0.13 1 299 85 85 SER H H 7.701 0.003 1 300 85 85 SER CA C 58.580 0.26 1 301 85 85 SER CB C 65.488 0.26 1 302 85 85 SER N N 119.019 0.13 1 303 86 86 TYR H H 8.485 0.003 1 304 86 86 TYR CA C 54.696 0.26 1 305 86 86 TYR CB C 42.921 0.26 1 306 86 86 TYR N N 116.827 0.13 1 307 87 87 ILE H H 9.300 0.003 1 308 87 87 ILE CA C 60.127 0.26 1 309 87 87 ILE CB C 38.350 0.26 1 310 87 87 ILE N N 122.896 0.13 1 311 88 88 LEU H H 8.588 0.003 1 312 88 88 LEU CA C 53.471 0.26 1 313 88 88 LEU CB C 43.222 0.26 1 314 88 88 LEU N N 128.976 0.13 1 315 89 89 THR H H 8.154 0.003 1 316 89 89 THR CA C 57.214 0.26 1 317 89 89 THR CB C 71.504 0.26 1 318 89 89 THR N N 115.474 0.13 1 319 90 90 GLN H H 6.236 0.003 1 320 90 90 GLN CA C 52.387 0.26 1 321 90 90 GLN CB C 27.121 0.26 1 322 90 90 GLN N N 116.675 0.13 1 323 91 91 GLY H H 8.425 0.003 1 324 91 91 GLY CA C 44.822 0.26 1 325 91 91 GLY N N 113.139 0.13 1 326 92 92 PRO CA C 63.107 0.26 1 327 92 92 PRO CB C 31.461 0.26 1 328 93 93 LEU H H 7.907 0.003 1 329 93 93 LEU CA C 53.175 0.26 1 330 93 93 LEU CB C 41.183 0.26 1 331 93 93 LEU N N 123.679 0.13 1 332 94 94 PRO CA C 65.926 0.26 1 333 94 94 PRO CB C 30.570 0.26 1 334 95 95 ASN H H 8.501 0.003 1 335 95 95 ASN CA C 53.626 0.26 1 336 95 95 ASN CB C 36.528 0.26 1 337 95 95 ASN N N 107.010 0.13 1 338 96 96 THR H H 8.029 0.003 1 339 96 96 THR CA C 60.361 0.26 1 340 96 96 THR CB C 68.995 0.26 1 341 96 96 THR N N 111.830 0.13 1 342 97 97 CYS H H 7.496 0.003 1 343 97 97 CYS CA C 63.894 0.26 1 344 97 97 CYS CB C 27.639 0.26 1 345 97 97 CYS N N 121.694 0.13 1 346 98 98 GLY H H 8.232 0.003 1 347 98 98 GLY CA C 47.251 0.26 1 348 98 98 GLY N N 108.997 0.13 1 349 99 99 HIS H H 7.371 0.003 1 350 99 99 HIS CA C 56.561 0.26 1 351 99 99 HIS CB C 31.720 0.26 1 352 99 99 HIS N N 123.772 0.13 1 353 100 100 PHE H H 8.086 0.003 1 354 100 100 PHE CA C 61.545 0.26 1 355 100 100 PHE CB C 37.380 0.26 1 356 100 100 PHE N N 119.597 0.13 1 357 105 105 TRP HE1 H 10.361 0.003 1 358 105 105 TRP NE1 N 130.196 0.13 1 359 109 109 SER CA C 60.842 0.26 1 360 110 110 ARG H H 9.256 0.003 1 361 110 110 ARG CA C 54.980 0.26 1 362 110 110 ARG CB C 31.397 0.26 1 363 110 110 ARG N N 123.674 0.13 1 364 111 111 GLY H H 7.162 0.003 1 365 111 111 GLY CA C 43.533 0.26 1 366 111 111 GLY N N 102.415 0.13 1 367 117 117 ARG H H 8.974 0.003 1 368 117 117 ARG N N 118.531 0.13 1 369 118 118 VAL H H 8.799 0.003 1 370 118 118 VAL CA C 66.652 0.26 1 371 118 118 VAL CB C 31.353 0.26 1 372 118 118 VAL N N 121.899 0.13 1 373 119 119 MET H H 7.560 0.003 1 374 119 119 MET CA C 53.381 0.26 1 375 119 119 MET CB C 33.334 0.26 1 376 119 119 MET N N 117.534 0.13 1 377 121 121 LYS CA C 56.117 0.26 1 378 121 121 LYS CB C 29.087 0.26 1 379 122 122 GLY H H 8.512 0.003 1 380 122 122 GLY CA C 45.282 0.26 1 381 122 122 GLY N N 104.926 0.13 1 382 123 123 SER H H 7.853 0.003 1 383 123 123 SER CA C 56.878 0.26 1 384 123 123 SER CB C 65.007 0.26 1 385 123 123 SER N N 116.564 0.13 1 386 124 124 LEU H H 8.531 0.003 1 387 124 124 LEU CA C 55.042 0.26 1 388 124 124 LEU CB C 40.449 0.26 1 389 124 124 LEU N N 125.928 0.13 1 390 125 125 LYS H H 9.063 0.003 1 391 125 125 LYS CA C 53.408 0.26 1 392 125 125 LYS N N 123.379 0.13 1 393 127 127 ALA H H 7.952 0.003 1 394 127 127 ALA CB C 18.222 0.26 1 395 127 127 ALA N N 126.760 0.13 1 396 128 128 GLN H H 8.468 0.003 1 397 128 128 GLN CA C 54.817 0.26 1 398 128 128 GLN CB C 25.540 0.26 1 399 128 128 GLN N N 120.954 0.13 1 400 129 129 TYR H H 6.602 0.003 1 401 129 129 TYR CA C 56.366 0.26 1 402 129 129 TYR CB C 37.314 0.26 1 403 129 129 TYR N N 122.898 0.13 1 404 130 130 TRP H H 6.546 0.003 1 405 130 130 TRP HE1 H 9.422 0.003 1 406 130 130 TRP CA C 54.992 0.26 1 407 130 130 TRP CB C 29.932 0.26 1 408 130 130 TRP N N 121.547 0.13 1 409 130 130 TRP NE1 N 129.443 0.13 1 410 137 137 GLU CA C 53.619 0.26 1 411 137 137 GLU CB C 32.733 0.26 1 412 138 138 MET H H 8.803 0.003 1 413 138 138 MET CA C 54.841 0.26 1 414 138 138 MET CB C 37.720 0.26 1 415 138 138 MET N N 121.414 0.13 1 416 139 139 ILE H H 8.082 0.003 1 417 139 139 ILE CA C 59.547 0.26 1 418 139 139 ILE CB C 39.099 0.26 1 419 139 139 ILE N N 122.237 0.13 1 420 140 140 PHE H H 8.833 0.003 1 421 140 140 PHE CA C 56.224 0.26 1 422 140 140 PHE CB C 36.979 0.26 1 423 140 140 PHE N N 127.989 0.13 1 424 141 141 GLU H H 8.905 0.003 1 425 141 141 GLU CA C 55.674 0.26 1 426 141 141 GLU CB C 29.023 0.26 1 427 141 141 GLU N N 124.315 0.13 1 428 142 142 ASP H H 9.021 0.003 1 429 142 142 ASP CA C 55.372 0.26 1 430 142 142 ASP CB C 37.926 0.26 1 431 142 142 ASP N N 116.551 0.13 1 432 143 143 THR H H 7.391 0.003 1 433 143 143 THR CA C 60.037 0.26 1 434 143 143 THR CB C 68.193 0.26 1 435 143 143 THR N N 108.226 0.13 1 436 144 144 ASN H H 7.887 0.003 1 437 144 144 ASN CA C 53.487 0.26 1 438 144 144 ASN CB C 37.197 0.26 1 439 144 144 ASN N N 120.849 0.13 1 440 145 145 LEU H H 7.359 0.003 1 441 145 145 LEU CA C 53.338 0.26 1 442 145 145 LEU CB C 45.543 0.26 1 443 145 145 LEU N N 117.268 0.13 1 444 147 147 LEU H H 9.086 0.003 1 445 147 147 LEU CA C 52.170 0.26 1 446 147 147 LEU CB C 47.292 0.26 1 447 147 147 LEU N N 129.896 0.13 1 448 148 148 THR CA C 61.003 0.26 1 449 148 148 THR CB C 70.712 0.26 1 450 149 149 LEU H H 8.902 0.003 1 451 149 149 LEU CA C 54.976 0.26 1 452 149 149 LEU CB C 41.754 0.26 1 453 149 149 LEU N N 128.124 0.13 1 454 150 150 ILE H H 8.785 0.003 1 455 150 150 ILE CA C 60.597 0.26 1 456 150 150 ILE CB C 35.509 0.26 1 457 150 150 ILE N N 129.671 0.13 1 458 151 151 SER H H 7.730 0.003 1 459 151 151 SER CA C 57.438 0.26 1 460 151 151 SER CB C 64.912 0.26 1 461 151 151 SER N N 111.257 0.13 1 462 152 152 GLU H H 8.553 0.003 1 463 152 152 GLU CA C 55.588 0.26 1 464 152 152 GLU CB C 33.519 0.26 1 465 152 152 GLU N N 120.325 0.13 1 466 153 153 ASP H H 8.792 0.003 1 467 153 153 ASP CA C 52.613 0.26 1 468 153 153 ASP CB C 41.386 0.26 1 469 153 153 ASP N N 126.840 0.13 1 470 154 154 ILE H H 8.498 0.003 1 471 154 154 ILE CA C 61.884 0.26 1 472 154 154 ILE CB C 37.878 0.26 1 473 154 154 ILE N N 127.410 0.13 1 474 155 155 LYS H H 8.040 0.003 1 475 155 155 LYS CA C 53.561 0.26 1 476 155 155 LYS CB C 32.341 0.26 1 477 155 155 LYS N N 128.953 0.13 1 478 157 157 TYR H H 7.072 0.003 1 479 157 157 TYR CA C 55.335 0.26 1 480 157 157 TYR N N 113.611 0.13 1 481 158 158 TYR H H 6.406 0.003 1 482 158 158 TYR CB C 40.000 0.26 1 483 158 158 TYR N N 112.883 0.13 1 484 159 159 THR H H 9.473 0.003 1 485 159 159 THR CA C 60.913 0.26 1 486 159 159 THR CB C 73.045 0.26 1 487 159 159 THR N N 117.962 0.13 1 488 160 160 VAL H H 8.640 0.003 1 489 160 160 VAL CA C 60.373 0.26 1 490 160 160 VAL CB C 33.442 0.26 1 491 160 160 VAL N N 126.156 0.13 1 492 166 166 GLU CA C 56.110 0.26 1 493 166 166 GLU CB C 29.243 0.26 1 494 167 167 ASN H H 8.154 0.003 1 495 167 167 ASN CA C 51.468 0.26 1 496 167 167 ASN CB C 37.319 0.26 1 497 167 167 ASN N N 124.542 0.13 1 498 168 168 LEU H H 8.215 0.003 1 499 168 168 LEU CA C 56.423 0.26 1 500 168 168 LEU CB C 39.990 0.26 1 501 168 168 LEU N N 125.985 0.13 1 502 169 169 THR H H 8.160 0.003 1 503 169 169 THR CA C 64.953 0.26 1 504 169 169 THR CB C 68.010 0.26 1 505 169 169 THR N N 115.126 0.13 1 506 170 170 THR H H 6.965 0.003 1 507 170 170 THR CA C 61.443 0.26 1 508 170 170 THR CB C 69.556 0.26 1 509 170 170 THR N N 109.407 0.13 1 510 171 171 GLN H H 8.301 0.003 1 511 171 171 GLN CA C 57.593 0.26 1 512 171 171 GLN CB C 25.369 0.26 1 513 171 171 GLN N N 116.635 0.13 1 514 172 172 GLU H H 7.388 0.003 1 515 172 172 GLU CA C 55.945 0.26 1 516 172 172 GLU CB C 32.512 0.26 1 517 172 172 GLU N N 119.639 0.13 1 518 173 173 THR H H 8.391 0.003 1 519 173 173 THR CA C 59.978 0.26 1 520 173 173 THR CB C 71.472 0.26 1 521 173 173 THR N N 113.943 0.13 1 522 193 193 PRO CA C 55.556 0.26 1 523 194 194 ALA H H 8.466 0.003 1 524 194 194 ALA CA C 52.872 0.26 1 525 194 194 ALA CB C 18.359 0.26 1 526 194 194 ALA N N 125.304 0.13 1 527 195 195 SER H H 8.095 0.003 1 528 195 195 SER CA C 58.630 0.26 1 529 195 195 SER CB C 63.031 0.26 1 530 195 195 SER N N 114.044 0.13 1 531 198 198 ALA H H 8.004 0.003 1 532 198 198 ALA CA C 54.890 0.26 1 533 198 198 ALA CB C 17.352 0.26 1 534 198 198 ALA N N 121.909 0.13 1 535 202 202 LYS H H 7.400 0.003 1 536 202 202 LYS CA C 57.166 0.26 1 537 202 202 LYS CB C 27.560 0.26 1 538 202 202 LYS N N 112.952 0.13 1 539 203 203 VAL H H 7.760 0.003 1 540 203 203 VAL N N 121.495 0.13 1 541 204 204 ARG H H 8.357 0.003 1 542 204 204 ARG CA C 59.584 0.26 1 543 204 204 ARG CB C 30.497 0.26 1 544 204 204 ARG N N 120.599 0.13 1 545 205 205 GLU H H 8.365 0.003 1 546 205 205 GLU CA C 58.246 0.26 1 547 205 205 GLU CB C 29.708 0.26 1 548 205 205 GLU N N 121.030 0.13 1 549 206 206 SER H H 7.351 0.003 1 550 206 206 SER CA C 59.983 0.26 1 551 206 206 SER CB C 65.442 0.26 1 552 206 206 SER N N 112.366 0.13 1 553 207 207 GLY H H 7.580 0.003 1 554 207 207 GLY CA C 45.735 0.26 1 555 207 207 GLY N N 110.256 0.13 1 556 208 208 SER H H 7.830 0.003 1 557 208 208 SER CA C 62.271 0.26 1 558 208 208 SER CB C 63.510 0.26 1 559 208 208 SER N N 114.282 0.13 1 560 209 209 LEU H H 8.214 0.003 1 561 209 209 LEU CA C 53.681 0.26 1 562 209 209 LEU CB C 39.816 0.26 1 563 209 209 LEU N N 116.403 0.13 1 564 210 210 SER H H 7.298 0.003 1 565 210 210 SER CA C 56.419 0.26 1 566 210 210 SER CB C 63.024 0.26 1 567 210 210 SER N N 116.462 0.13 1 568 211 211 PRO CA C 64.033 0.26 1 569 211 211 PRO CB C 30.611 0.26 1 570 212 212 GLU H H 8.083 0.003 1 571 212 212 GLU CA C 57.639 0.26 1 572 212 212 GLU CB C 28.163 0.26 1 573 212 212 GLU N N 117.800 0.13 1 574 213 213 HIS H H 7.413 0.003 1 575 213 213 HIS CA C 53.759 0.26 1 576 213 213 HIS CB C 32.977 0.26 1 577 213 213 HIS N N 118.840 0.13 1 578 214 214 GLY H H 7.221 0.003 1 579 214 214 GLY CA C 44.059 0.26 1 580 214 214 GLY N N 104.616 0.13 1 581 216 216 VAL H H 8.909 0.003 1 582 216 216 VAL CA C 61.138 0.26 1 583 216 216 VAL CB C 30.686 0.26 1 584 216 216 VAL N N 125.908 0.13 1 585 220 220 CYS H H 5.826 0.003 1 586 220 220 CYS CA C 55.725 0.26 1 587 220 220 CYS CB C 29.629 0.26 1 588 220 220 CYS N N 121.880 0.13 1 589 228 228 GLY H H 6.419 0.003 1 590 228 228 GLY CA C 47.149 0.26 1 591 228 228 GLY N N 105.686 0.13 1 592 234 234 ASP H H 7.438 0.003 1 593 234 234 ASP CA C 57.964 0.26 1 594 234 234 ASP CB C 40.900 0.26 1 595 234 234 ASP N N 114.234 0.13 1 596 235 235 THR H H 8.487 0.003 1 597 235 235 THR CA C 68.671 0.26 1 598 235 235 THR CB C 67.576 0.26 1 599 235 235 THR N N 114.791 0.13 1 600 236 236 CYS H H 8.317 0.003 1 601 236 236 CYS CA C 65.342 0.26 1 602 236 236 CYS N N 117.856 0.13 1 603 237 237 LEU H H 7.850 0.003 1 604 237 237 LEU CA C 57.538 0.26 1 605 237 237 LEU N N 117.640 0.13 1 606 240 240 MET H H 7.777 0.003 1 607 240 240 MET CA C 59.345 0.26 1 608 240 240 MET N N 117.164 0.13 1 609 241 241 ASP H H 7.140 0.003 1 610 241 241 ASP CA C 55.638 0.26 1 611 241 241 ASP CB C 42.096 0.26 1 612 241 241 ASP N N 117.118 0.13 1 613 242 242 LYS H H 7.872 0.003 1 614 242 242 LYS CA C 57.525 0.26 1 615 242 242 LYS CB C 32.496 0.26 1 616 242 242 LYS N N 117.777 0.13 1 617 243 243 ARG H H 7.918 0.003 1 618 243 243 ARG CA C 57.460 0.26 1 619 243 243 ARG CB C 33.057 0.26 1 620 243 243 ARG N N 116.867 0.13 1 621 244 244 LYS H H 7.876 0.003 1 622 244 244 LYS CA C 56.369 0.26 1 623 244 244 LYS CB C 29.441 0.26 1 624 244 244 LYS N N 118.132 0.13 1 625 246 246 PRO CA C 64.316 0.26 1 626 246 246 PRO CB C 31.451 0.26 1 627 247 247 SER H H 8.042 0.003 1 628 247 247 SER CA C 59.940 0.26 1 629 247 247 SER CB C 62.843 0.26 1 630 247 247 SER N N 113.453 0.13 1 631 248 248 SER H H 7.655 0.003 1 632 248 248 SER CA C 58.830 0.26 1 633 248 248 SER CB C 63.976 0.26 1 634 248 248 SER N N 115.318 0.13 1 635 249 249 VAL H H 7.226 0.003 1 636 249 249 VAL CA C 62.950 0.26 1 637 249 249 VAL CB C 31.091 0.26 1 638 249 249 VAL N N 123.732 0.13 1 639 250 250 ASP H H 8.326 0.003 1 640 250 250 ASP CA C 51.474 0.26 1 641 250 250 ASP CB C 41.035 0.26 1 642 250 250 ASP N N 129.620 0.13 1 643 251 251 ILE H H 8.350 0.003 1 644 251 251 ILE CA C 65.264 0.26 1 645 251 251 ILE CB C 36.940 0.26 1 646 251 251 ILE N N 126.337 0.13 1 647 252 252 LYS H H 7.762 0.003 1 648 252 252 LYS CA C 59.975 0.26 1 649 252 252 LYS CB C 30.358 0.26 1 650 252 252 LYS N N 118.089 0.13 1 651 253 253 LYS H H 7.136 0.003 1 652 253 253 LYS CA C 59.011 0.26 1 653 253 253 LYS CB C 31.677 0.26 1 654 253 253 LYS N N 117.742 0.13 1 655 254 254 VAL H H 8.045 0.003 1 656 254 254 VAL CA C 66.058 0.26 1 657 254 254 VAL CB C 30.644 0.26 1 658 254 254 VAL N N 121.721 0.13 1 659 256 256 LEU H H 8.128 0.003 1 660 256 256 LEU CA C 57.594 0.26 1 661 256 256 LEU CB C 41.266 0.26 1 662 256 256 LEU N N 119.085 0.13 1 663 258 258 MET CA C 60.432 0.26 1 664 259 259 ARG H H 8.583 0.003 1 665 259 259 ARG CA C 57.712 0.26 1 666 259 259 ARG CB C 29.647 0.26 1 667 259 259 ARG N N 117.542 0.13 1 668 260 260 LYS H H 7.611 0.003 1 669 260 260 LYS CA C 58.670 0.26 1 670 260 260 LYS CB C 31.060 0.26 1 671 260 260 LYS N N 119.506 0.13 1 672 261 261 PHE H H 8.113 0.003 1 673 261 261 PHE CA C 59.064 0.26 1 674 261 261 PHE CB C 40.464 0.26 1 675 261 261 PHE N N 112.792 0.13 1 676 262 262 ARG H H 7.363 0.003 1 677 262 262 ARG CA C 56.103 0.26 1 678 262 262 ARG CB C 31.667 0.26 1 679 262 262 ARG N N 120.319 0.13 1 680 263 263 MET H H 8.166 0.003 1 681 263 263 MET CA C 54.880 0.26 1 682 263 263 MET CB C 31.627 0.26 1 683 263 263 MET N N 121.794 0.13 1 684 264 264 GLY H H 8.754 0.003 1 685 264 264 GLY CA C 46.555 0.26 1 686 264 264 GLY N N 101.167 0.13 1 687 265 265 LEU H H 6.358 0.003 1 688 265 265 LEU CA C 55.312 0.26 1 689 265 265 LEU CB C 40.196 0.26 1 690 265 265 LEU N N 115.062 0.13 1 691 266 266 ILE H H 7.921 0.003 1 692 266 266 ILE CA C 63.703 0.26 1 693 266 266 ILE N N 115.980 0.13 1 694 267 267 GLN H H 8.666 0.003 1 695 267 267 GLN CA C 56.951 0.26 1 696 267 267 GLN N N 126.335 0.13 1 697 268 268 THR CA C 57.468 0.26 1 698 268 268 THR CB C 71.965 0.26 1 699 269 269 ALA H H 8.540 0.003 1 700 269 269 ALA CA C 53.963 0.26 1 701 269 269 ALA CB C 16.804 0.26 1 702 269 269 ALA N N 123.725 0.13 1 703 270 270 ASP H H 7.745 0.003 1 704 270 270 ASP CA C 56.248 0.26 1 705 270 270 ASP CB C 39.429 0.26 1 706 270 270 ASP N N 116.518 0.13 1 707 271 271 GLN H H 7.710 0.003 1 708 271 271 GLN CA C 58.872 0.26 1 709 271 271 GLN CB C 31.204 0.26 1 710 271 271 GLN N N 119.986 0.13 1 711 273 273 ARG H H 7.898 0.003 1 712 273 273 ARG CB C 28.136 0.26 1 713 273 273 ARG N N 121.327 0.13 1 714 274 274 PHE H H 8.175 0.003 1 715 274 274 PHE CB C 39.039 0.26 1 716 274 274 PHE N N 117.847 0.13 1 717 275 275 SER H H 7.973 0.003 1 718 275 275 SER CA C 63.519 0.26 1 719 275 275 SER CB C 62.525 0.26 1 720 275 275 SER N N 115.727 0.13 1 721 276 276 TYR CA C 64.742 0.26 1 722 277 277 LEU H H 8.410 0.003 1 723 277 277 LEU CA C 57.514 0.26 1 724 277 277 LEU CB C 40.895 0.26 1 725 277 277 LEU N N 119.666 0.13 1 726 278 278 ALA H H 8.490 0.003 1 727 278 278 ALA CA C 54.410 0.26 1 728 278 278 ALA N N 119.477 0.13 1 729 282 282 GLY H H 8.656 0.003 1 730 282 282 GLY CA C 47.454 0.26 1 731 282 282 GLY N N 109.755 0.13 1 732 283 283 ALA H H 8.470 0.003 1 733 283 283 ALA CA C 54.607 0.26 1 734 283 283 ALA CB C 17.403 0.26 1 735 283 283 ALA N N 124.996 0.13 1 736 284 284 LYS H H 7.411 0.003 1 737 284 284 LYS CA C 58.836 0.26 1 738 284 284 LYS CB C 31.489 0.26 1 739 284 284 LYS N N 116.306 0.13 1 740 285 285 PHE H H 7.549 0.003 1 741 285 285 PHE CA C 59.531 0.26 1 742 285 285 PHE CB C 38.584 0.26 1 743 285 285 PHE N N 118.294 0.13 1 744 287 287 MET H H 8.009 0.003 1 745 287 287 MET CA C 55.464 0.26 1 746 287 287 MET CB C 31.929 0.26 1 747 287 287 MET N N 118.734 0.13 1 748 288 288 GLY H H 7.712 0.003 1 749 288 288 GLY CA C 45.023 0.26 1 750 288 288 GLY N N 108.271 0.13 1 751 289 289 ASP H H 8.095 0.003 1 752 289 289 ASP CA C 54.123 0.26 1 753 289 289 ASP CB C 40.465 0.26 1 754 289 289 ASP N N 120.802 0.13 1 755 290 290 SER H H 8.238 0.003 1 756 290 290 SER CA C 58.985 0.26 1 757 290 290 SER CB C 62.859 0.26 1 758 290 290 SER N N 117.984 0.13 1 759 291 291 SER H H 8.354 0.003 1 760 291 291 SER CA C 59.034 0.26 1 761 291 291 SER CB C 62.957 0.26 1 762 291 291 SER N N 118.533 0.13 1 763 292 292 VAL H H 7.759 0.003 1 764 292 292 VAL CA C 62.682 0.26 1 765 292 292 VAL CB C 31.307 0.26 1 766 292 292 VAL N N 121.244 0.13 1 767 293 293 GLN H H 8.321 0.003 1 768 293 293 GLN CA C 54.933 0.26 1 769 293 293 GLN N N 119.446 0.13 1 770 294 294 ASP H H 8.068 0.003 1 771 294 294 ASP CA C 54.628 0.26 1 772 294 294 ASP CB C 39.583 0.26 1 773 294 294 ASP N N 125.778 0.13 1 774 295 295 GLN H H 7.906 0.003 1 775 295 295 GLN CA C 56.744 0.26 1 776 295 295 GLN CB C 28.127 0.26 1 777 295 295 GLN N N 119.972 0.13 1 778 296 296 TRP H H 7.904 0.003 1 779 296 296 TRP HE1 H 10.061 0.003 1 780 296 296 TRP CA C 57.388 0.26 1 781 296 296 TRP CB C 28.177 0.26 1 782 296 296 TRP N N 120.990 0.13 1 783 296 296 TRP NE1 N 129.843 0.13 1 784 297 297 LYS H H 7.647 0.003 1 785 297 297 LYS CA C 57.031 0.26 1 786 297 297 LYS CB C 31.992 0.26 1 787 297 297 LYS N N 122.129 0.13 1 788 298 298 GLU H H 8.023 0.003 1 789 298 298 GLU CA C 56.596 0.26 1 790 298 298 GLU CB C 29.064 0.26 1 791 298 298 GLU N N 120.872 0.13 1 792 299 299 LEU H H 7.945 0.003 1 793 299 299 LEU CA C 54.981 0.26 1 794 299 299 LEU CB C 41.363 0.26 1 795 299 299 LEU N N 122.374 0.13 1 796 300 300 SER H H 8.059 0.003 1 797 300 300 SER CA C 57.889 0.26 1 798 300 300 SER CB C 63.207 0.26 1 799 300 300 SER N N 115.996 0.13 1 800 301 301 HIS H H 8.328 0.003 1 801 301 301 HIS CA C 56.474 0.26 1 802 301 301 HIS CB C 32.983 0.26 1 803 301 301 HIS N N 122.849 0.13 1 804 302 302 GLU H H 8.326 0.003 1 805 302 302 GLU CA C 56.366 0.26 1 806 302 302 GLU CB C 29.414 0.26 1 807 302 302 GLU N N 121.775 0.13 1 808 303 303 ASP H H 8.271 0.003 1 809 303 303 ASP CA C 54.137 0.26 1 810 303 303 ASP CB C 40.555 0.26 1 811 303 303 ASP N N 121.329 0.13 1 812 304 304 LEU H H 7.994 0.003 1 813 304 304 LEU CA C 54.668 0.26 1 814 304 304 LEU CB C 41.290 0.26 1 815 304 304 LEU N N 122.417 0.13 1 816 305 305 GLU H H 8.044 0.003 1 817 305 305 GLU CA C 53.919 0.26 1 818 305 305 GLU CB C 28.963 0.26 1 819 305 305 GLU N N 122.694 0.13 1 stop_ save_