data_6971 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of the b' domain of thermophilic fungal protein disulfide isomerase ; _BMRB_accession_number 6971 _BMRB_flat_file_name bmr6971.str _Entry_type original _Submission_date 2006-02-03 _Accession_date 2006-02-07 _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 Nakano Michiko . . 2 Murakami Chiho . . 3 Yamaguchi Yoshiki . . 4 Sasakawa Hiroaki . . 5 Harada Takushi . . 6 Kurimoto Eiji . . 7 Asami Osamu . . 8 Kajino Tsutomu . . 9 Kato Koichi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 694 "13C chemical shifts" 468 "15N chemical shifts" 128 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-12-08 update author 'complete the entry citation' 2006-08-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title "NMR Assignments of the b' and a' Domains of Thermophilic Fungal Protein Disulfide Isomerase" _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16819589 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nakano Michiko . . 2 Murakami Chiho . . 3 Yamaguchi Yoshiki . . 4 Sasakawa Hiroaki . . 5 Harada Takushi . . 6 Kurimoto Eiji . . 7 Asami Osamu . . 8 Kajino Tsutomu . . 9 Kato Koichi . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl. 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 44 _Page_last 44 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PDI-b' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PDI-b' $entity-PDI-b stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity-PDI-b _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PDI-b' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; GPLGSPLIGEIGPETYSDYM SAGIPLAYIFAETAEERKEL SDKLKPIAEAQRGVINFGTI DAKAFGAHAGNLNLKTDKFP AFAIQEVAKNQKFPFDQEKE ITFEAIKAFVDDFVAGKIEP SIKSEPIPEKQEG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 203 GLY 2 204 PRO 3 205 LEU 4 206 GLY 5 207 SER 6 208 PRO 7 209 LEU 8 210 ILE 9 211 GLY 10 212 GLU 11 213 ILE 12 214 GLY 13 215 PRO 14 216 GLU 15 217 THR 16 218 TYR 17 219 SER 18 220 ASP 19 221 TYR 20 222 MET 21 223 SER 22 224 ALA 23 225 GLY 24 226 ILE 25 227 PRO 26 228 LEU 27 229 ALA 28 230 TYR 29 231 ILE 30 232 PHE 31 233 ALA 32 234 GLU 33 235 THR 34 236 ALA 35 237 GLU 36 238 GLU 37 239 ARG 38 240 LYS 39 241 GLU 40 242 LEU 41 243 SER 42 244 ASP 43 245 LYS 44 246 LEU 45 247 LYS 46 248 PRO 47 249 ILE 48 250 ALA 49 251 GLU 50 252 ALA 51 253 GLN 52 254 ARG 53 255 GLY 54 256 VAL 55 257 ILE 56 258 ASN 57 259 PHE 58 260 GLY 59 261 THR 60 262 ILE 61 263 ASP 62 264 ALA 63 265 LYS 64 266 ALA 65 267 PHE 66 268 GLY 67 269 ALA 68 270 HIS 69 271 ALA 70 272 GLY 71 273 ASN 72 274 LEU 73 275 ASN 74 276 LEU 75 277 LYS 76 278 THR 77 279 ASP 78 280 LYS 79 281 PHE 80 282 PRO 81 283 ALA 82 284 PHE 83 285 ALA 84 286 ILE 85 287 GLN 86 288 GLU 87 289 VAL 88 290 ALA 89 291 LYS 90 292 ASN 91 293 GLN 92 294 LYS 93 295 PHE 94 296 PRO 95 297 PHE 96 298 ASP 97 299 GLN 98 300 GLU 99 301 LYS 100 302 GLU 101 303 ILE 102 304 THR 103 305 PHE 104 306 GLU 105 307 ALA 106 308 ILE 107 309 LYS 108 310 ALA 109 311 PHE 110 312 VAL 111 313 ASP 112 314 ASP 113 315 PHE 114 316 VAL 115 317 ALA 116 318 GLY 117 319 LYS 118 320 ILE 119 321 GLU 120 322 PRO 121 323 SER 122 324 ILE 123 325 LYS 124 326 SER 125 327 GLU 126 328 PRO 127 329 ILE 128 330 PRO 129 331 GLU 130 332 LYS 131 333 GLN 132 334 GLU 133 335 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2DJK "Solution Structure Of The B' Domain Of Thermophilic Fungal Protein Disulfide Isomerase" 100.00 133 100.00 100.00 1.40e-87 PDB 2KP2 "Solution Structure Of The B' Domain Of Thermophilic Fungal Protein Disulfide Isomerase" 100.00 133 100.00 100.00 1.40e-87 PDB 3WT1 "Crystal Structure Of The B'-a' Domain Of Thermophilic Fungal Protein Disulfide Isomerase (reduced Form)" 100.00 247 100.00 100.00 1.13e-86 PDB 3WT2 "Crystal Structure Of The B'-a' Domain Of Thermophilic Fungal Protein Disulfide Isomerase (oxidized Form)" 100.00 247 100.00 100.00 1.13e-86 GB AAC60578 "protein disulfide isomerase [Humicola insolens]" 97.74 505 98.46 99.23 2.09e-81 GB AEO66019 "hypothetical protein THITE_2113741 [Thielavia terrestris NRRL 8126]" 97.74 505 98.46 99.23 1.89e-81 PRF 2018168A "protein disulfide isomerase" 97.74 505 98.46 99.23 2.09e-81 REF XP_003652355 "hypothetical protein THITE_2113741 [Thielavia terrestris NRRL 8126]" 97.74 505 98.46 99.23 1.89e-81 SP P55059 "RecName: Full=Protein disulfide-isomerase; Short=PDI; Flags: Precursor [Humicola insolens]" 97.74 505 98.46 99.23 2.09e-81 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity-PDI-b 'thermophilic fungus' 34413 Eukaryota Fungi Humicola insolens 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 $entity-PDI-b 'recombinant technology' . . . . . 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 $entity-PDI-b 1 mM '[U-13C; U-15N]' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label $sample_1 save_ save_1H13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC' _Sample_label $sample_1 save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_CBCANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_1 save_ save_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label $sample_1 save_ save_15N-edited_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY' _Sample_label $sample_1 save_ save_H(CC)(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)(CO)NH _Sample_label $sample_1 save_ save_C(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label $sample_1 save_ save_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label $sample_1 save_ save_HCCH-TOCSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_1H-1H_TOCSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label $sample_1 save_ save_1H-1H_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH temperature 310 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name PDI-b' _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 1 209 7 LEU H H 8.31 0.04 1 2 209 7 LEU HA H 4.17 0.04 1 3 209 7 LEU HB2 H 1.66 0.04 2 4 209 7 LEU HB3 H 1.56 0.04 2 5 209 7 LEU C C 171.8 0.5 1 6 209 7 LEU CA C 57.5 0.5 1 7 209 7 LEU CB C 42.5 0.5 1 8 209 7 LEU N N 123.7 0.5 1 9 210 8 ILE H H 7.85 0.04 1 10 210 8 ILE HA H 4.46 0.04 1 11 210 8 ILE HB H 1.88 0.04 1 12 210 8 ILE HG12 H 1.42 0.04 2 13 210 8 ILE HG13 H 0.86 0.04 2 14 210 8 ILE HD1 H 0.73 0.04 1 15 210 8 ILE C C 176.2 0.5 1 16 210 8 ILE CA C 60.9 0.5 1 17 210 8 ILE CB C 37.5 0.5 1 18 210 8 ILE CG1 C 27.4 0.5 1 19 210 8 ILE CD1 C 13.0 0.5 1 20 210 8 ILE N N 117.0 0.5 1 21 211 9 GLY H H 8.16 0.04 1 22 211 9 GLY HA2 H 3.85 0.04 2 23 211 9 GLY HA3 H 4.41 0.04 2 24 211 9 GLY C C 171.3 0.5 1 25 211 9 GLY CA C 44.0 0.5 1 26 211 9 GLY N N 116.0 0.5 1 27 212 10 GLU H H 8.26 0.04 1 28 212 10 GLU HA H 4.84 0.04 1 29 212 10 GLU HB2 H 1.87 0.04 1 30 212 10 GLU HB3 H 1.87 0.04 1 31 212 10 GLU HG2 H 2.23 0.04 2 32 212 10 GLU HG3 H 2.02 0.04 2 33 212 10 GLU C C 176.5 0.5 1 34 212 10 GLU CA C 55.2 0.5 1 35 212 10 GLU CB C 31.7 0.5 1 36 212 10 GLU CG C 36.5 0.5 1 37 212 10 GLU N N 118.5 0.5 1 38 213 11 ILE H H 9.48 0.04 1 39 213 11 ILE HA H 3.75 0.04 1 40 213 11 ILE HB H 1.41 0.04 1 41 213 11 ILE HG12 H 1.00 0.04 2 42 213 11 ILE HG13 H 0.06 0.04 2 43 213 11 ILE HG2 H 0.56 0.04 1 44 213 11 ILE HD1 H -0.22 0.04 1 45 213 11 ILE C C 173.3 0.5 1 46 213 11 ILE CA C 61.8 0.5 1 47 213 11 ILE CB C 38.1 0.5 1 48 213 11 ILE CG1 C 27.3 0.5 1 49 213 11 ILE CG2 C 18.2 0.5 1 50 213 11 ILE CD1 C 14.4 0.5 1 51 213 11 ILE N N 129.3 0.5 1 52 214 12 GLY H H 7.60 0.04 1 53 214 12 GLY HA2 H 3.82 0.04 2 54 214 12 GLY HA3 H 3.97 0.04 2 55 214 12 GLY C C 171.3 0.5 1 56 214 12 GLY CA C 44.5 0.5 1 57 214 12 GLY N N 114.2 0.5 1 58 215 13 PRO HA H 4.16 0.04 1 59 215 13 PRO HB2 H 2.39 0.04 2 60 215 13 PRO HB3 H 1.98 0.04 2 61 215 13 PRO HG2 H 2.25 0.04 2 62 215 13 PRO HG3 H 1.90 0.04 2 63 215 13 PRO HD2 H 3.71 0.04 2 64 215 13 PRO HD3 H 3.01 0.04 2 65 215 13 PRO C C 178.3 0.5 1 66 215 13 PRO CA C 65.6 0.5 1 67 215 13 PRO CB C 32.1 0.5 1 68 215 13 PRO CG C 27.5 0.5 1 69 215 13 PRO CD C 49.4 0.5 1 70 216 14 GLU H H 8.86 0.04 1 71 216 14 GLU HA H 4.37 0.04 1 72 216 14 GLU HB2 H 2.16 0.04 2 73 216 14 GLU HB3 H 2.09 0.04 2 74 216 14 GLU HG2 H 2.34 0.04 1 75 216 14 GLU HG3 H 2.34 0.04 1 76 216 14 GLU C C 177.9 0.5 1 77 216 14 GLU CA C 58.3 0.5 1 78 216 14 GLU CB C 29.9 0.5 1 79 216 14 GLU CG C 36.8 0.5 1 80 216 14 GLU N N 114.8 0.5 1 81 217 15 THR H H 7.70 0.04 1 82 217 15 THR HA H 4.58 0.04 1 83 217 15 THR HB H 4.45 0.04 1 84 217 15 THR HG2 H 1.26 0.04 1 85 217 15 THR C C 176.5 0.5 1 86 217 15 THR CA C 61.4 0.5 1 87 217 15 THR CB C 70.9 0.5 1 88 217 15 THR CG2 C 22.6 0.5 1 89 217 15 THR N N 108.0 0.5 1 90 218 16 TYR H H 8.44 0.04 1 91 218 16 TYR HA H 4.12 0.04 1 92 218 16 TYR HB2 H 3.06 0.04 2 93 218 16 TYR HB3 H 2.86 0.04 2 94 218 16 TYR HD1 H 6.82 0.04 1 95 218 16 TYR HD2 H 6.82 0.04 1 96 218 16 TYR HE1 H 6.89 0.04 1 97 218 16 TYR C C 176.9 0.5 1 98 218 16 TYR CA C 63.1 0.5 1 99 218 16 TYR CB C 38.8 0.5 1 100 218 16 TYR CE1 C 115.3 0.5 1 101 218 16 TYR N N 124.3 0.5 1 102 219 17 SER H H 8.67 0.04 1 103 219 17 SER HA H 3.91 0.04 1 104 219 17 SER HB2 H 3.89 0.04 1 105 219 17 SER HB3 H 3.89 0.04 1 106 219 17 SER C C 177.1 0.5 1 107 219 17 SER CA C 62.2 0.5 1 108 219 17 SER N N 112.8 0.5 1 109 220 18 ASP H H 7.71 0.04 1 110 220 18 ASP HA H 4.33 0.04 1 111 220 18 ASP HB2 H 2.59 0.04 2 112 220 18 ASP HB3 H 2.38 0.04 2 113 220 18 ASP C C 179.5 0.5 1 114 220 18 ASP CA C 57.2 0.5 1 115 220 18 ASP CB C 40.0 0.5 1 116 220 18 ASP N N 123.5 0.5 1 117 221 19 TYR H H 7.81 0.04 1 118 221 19 TYR HA H 4.16 0.04 1 119 221 19 TYR HB2 H 2.88 0.04 2 120 221 19 TYR HB3 H 2.74 0.04 2 121 221 19 TYR HD1 H 6.91 0.04 1 122 221 19 TYR HD2 H 6.91 0.04 1 123 221 19 TYR HE1 H 6.58 0.04 1 124 221 19 TYR HE2 H 6.58 0.04 1 125 221 19 TYR C C 179.7 0.5 1 126 221 19 TYR CA C 62.3 0.5 1 127 221 19 TYR CB C 38.4 0.5 1 128 221 19 TYR CE1 C 117.0 0.5 1 129 221 19 TYR N N 119.8 0.5 1 130 222 20 MET H H 8.19 0.04 1 131 222 20 MET HA H 4.43 0.04 1 132 222 20 MET HB2 H 2.04 0.04 2 133 222 20 MET HB3 H 1.77 0.04 2 134 222 20 MET HG2 H 2.33 0.04 1 135 222 20 MET HG3 H 2.33 0.04 1 136 222 20 MET HE H 1.71 0.04 1 137 222 20 MET C C 178.5 0.5 1 138 222 20 MET CA C 56.8 0.5 1 139 222 20 MET CB C 33.1 0.5 1 140 222 20 MET CE C 19.7 0.5 1 141 222 20 MET N N 118.4 0.5 1 142 223 21 SER H H 8.05 0.04 1 143 223 21 SER HA H 4.30 0.04 1 144 223 21 SER HB2 H 4.00 0.04 2 145 223 21 SER HB3 H 3.94 0.04 2 146 223 21 SER C C 175.3 0.5 1 147 223 21 SER CA C 59.9 0.5 1 148 223 21 SER CB C 63.3 0.5 1 149 223 21 SER N N 115.6 0.5 1 150 224 22 ALA H H 7.32 0.04 1 151 224 22 ALA HA H 4.19 0.04 1 152 224 22 ALA HB H 1.61 0.04 1 153 224 22 ALA C C 179.8 0.5 1 154 224 22 ALA CA C 54.0 0.5 1 155 224 22 ALA CB C 19.1 0.5 1 156 224 22 ALA N N 123.0 0.5 1 157 225 23 GLY H H 7.62 0.04 1 158 225 23 GLY HA2 H 3.65 0.04 2 159 225 23 GLY HA3 H 4.12 0.04 2 160 225 23 GLY C C 173.3 0.5 1 161 225 23 GLY CA C 46.2 0.5 1 162 225 23 GLY N N 102.2 0.5 1 163 226 24 ILE H H 6.74 0.04 1 164 226 24 ILE HA H 4.92 0.04 1 165 226 24 ILE HB H 2.16 0.04 1 166 226 24 ILE HG12 H 1.40 0.04 2 167 226 24 ILE HG13 H 0.77 0.04 2 168 226 24 ILE HG2 H 0.93 0.04 1 169 226 24 ILE HD1 H 0.57 0.04 1 170 226 24 ILE C C 172.9 0.5 1 171 226 24 ILE CA C 58.6 0.5 1 172 226 24 ILE CB C 38.0 0.5 1 173 226 24 ILE CG1 C 25.8 0.5 1 174 226 24 ILE CG2 C 17.7 0.5 1 175 226 24 ILE CD1 C 13.1 0.5 1 176 226 24 ILE N N 114.6 0.5 1 177 227 25 PRO HA H 4.24 0.04 1 178 227 25 PRO HG2 H 2.36 0.04 2 179 227 25 PRO HG3 H 2.26 0.04 2 180 227 25 PRO HD2 H 4.36 0.04 2 181 227 25 PRO HD3 H 4.05 0.04 2 182 227 25 PRO CA C 64.6 0.5 1 183 227 25 PRO CB C 32.8 0.5 1 184 227 25 PRO CG C 28.1 0.5 1 185 227 25 PRO CD C 50.9 0.5 1 186 228 26 LEU H H 8.26 0.04 1 187 228 26 LEU HA H 4.77 0.04 1 188 228 26 LEU HB2 H 1.55 0.04 2 189 228 26 LEU HB3 H 1.12 0.04 2 190 228 26 LEU HG H 0.14 0.04 1 191 228 26 LEU HD1 H 0.33 0.04 2 192 228 26 LEU HD2 H -0.12 0.04 2 193 228 26 LEU C C 173.4 0.5 1 194 228 26 LEU CA C 52.4 0.5 1 195 228 26 LEU CB C 46.0 0.5 1 196 228 26 LEU CG C 26.0 0.5 1 197 228 26 LEU CD2 C 22.0 0.5 1 198 228 26 LEU N N 123.5 0.5 1 199 229 27 ALA H H 9.28 0.04 1 200 229 27 ALA HA H 4.75 0.04 1 201 229 27 ALA HB H 0.31 0.04 1 202 229 27 ALA C C 174.3 0.5 1 203 229 27 ALA CA C 49.5 0.5 1 204 229 27 ALA CB C 20.1 0.5 1 205 229 27 ALA N N 130.6 0.5 1 206 230 28 TYR H H 8.67 0.04 1 207 230 28 TYR HA H 4.18 0.04 1 208 230 28 TYR HB2 H 2.77 0.04 2 209 230 28 TYR HB3 H 2.17 0.04 2 210 230 28 TYR HD1 H 6.72 0.04 1 211 230 28 TYR HD2 H 6.72 0.04 1 212 230 28 TYR HE1 H 6.68 0.04 1 213 230 28 TYR HE2 H 6.68 0.04 1 214 230 28 TYR C C 175.0 0.5 1 215 230 28 TYR CA C 56.6 0.5 1 216 230 28 TYR CB C 41.7 0.5 1 217 230 28 TYR N N 120.5 0.5 1 218 231 29 ILE H H 8.45 0.04 1 219 231 29 ILE HA H 4.75 0.04 1 220 231 29 ILE HB H 1.90 0.04 1 221 231 29 ILE HG12 H 1.91 0.04 2 222 231 29 ILE HG13 H 0.94 0.04 2 223 231 29 ILE HG2 H 0.96 0.04 1 224 231 29 ILE HD1 H 0.96 0.04 1 225 231 29 ILE C C 175.7 0.5 1 226 231 29 ILE CA C 60.3 0.5 1 227 231 29 ILE CB C 39.1 0.5 1 228 231 29 ILE CG1 C 27.2 0.5 1 229 231 29 ILE CG2 C 19.4 0.5 1 230 231 29 ILE CD1 C 15.4 0.5 1 231 231 29 ILE N N 120.0 0.5 1 232 232 30 PHE H H 9.57 0.04 1 233 232 30 PHE HA H 5.08 0.04 1 234 232 30 PHE HB2 H 3.47 0.04 2 235 232 30 PHE HB3 H 2.68 0.04 2 236 232 30 PHE HD1 H 6.80 0.04 1 237 232 30 PHE HD2 H 6.80 0.04 1 238 232 30 PHE HE1 H 6.98 0.04 1 239 232 30 PHE HE2 H 6.98 0.04 1 240 232 30 PHE C C 176.9 0.5 1 241 232 30 PHE CA C 56.4 0.5 1 242 232 30 PHE CB C 42.6 0.5 1 243 232 30 PHE N N 125.1 0.5 1 244 233 31 ALA H H 7.83 0.04 1 245 233 31 ALA HA H 4.77 0.04 1 246 233 31 ALA HB H 1.56 0.04 1 247 233 31 ALA C C 178.7 0.5 1 248 233 31 ALA CA C 52.5 0.5 1 249 233 31 ALA CB C 22.4 0.5 1 250 233 31 ALA N N 117.7 0.5 1 251 234 32 GLU H H 10.51 0.04 1 252 234 32 GLU HA H 3.85 0.04 1 253 234 32 GLU HB2 H 2.33 0.04 2 254 234 32 GLU HB3 H 2.19 0.04 2 255 234 32 GLU HG2 H 2.18 0.04 2 256 234 32 GLU HG3 H 1.89 0.04 2 257 234 32 GLU C C 175.5 0.5 1 258 234 32 GLU CA C 60.3 0.5 1 259 234 32 GLU CB C 31.6 0.5 1 260 234 32 GLU CG C 38.9 0.5 1 261 234 32 GLU N N 125.7 0.5 1 262 235 33 THR H H 7.56 0.04 1 263 235 33 THR HA H 4.94 0.04 1 264 235 33 THR HB H 4.70 0.04 1 265 235 33 THR HG2 H 1.29 0.04 1 266 235 33 THR C C 175.2 0.5 1 267 235 33 THR CA C 59.2 0.5 1 268 235 33 THR CB C 72.6 0.5 1 269 235 33 THR CG2 C 21.6 0.5 1 270 235 33 THR N N 106.6 0.5 1 271 236 34 ALA H H 9.24 0.04 1 272 236 34 ALA HA H 3.91 0.04 1 273 236 34 ALA HB H 1.47 0.04 1 274 236 34 ALA C C 180.6 0.5 1 275 236 34 ALA CA C 55.2 0.5 1 276 236 34 ALA CB C 18.0 0.5 1 277 236 34 ALA N N 127.5 0.5 1 278 237 35 GLU H H 9.32 0.04 1 279 237 35 GLU HA H 4.01 0.04 1 280 237 35 GLU HB2 H 2.13 0.04 2 281 237 35 GLU HB3 H 2.00 0.04 2 282 237 35 GLU HG2 H 2.53 0.04 2 283 237 35 GLU HG3 H 2.31 0.04 2 284 237 35 GLU C C 179.2 0.5 1 285 237 35 GLU CA C 60.6 0.5 1 286 237 35 GLU CB C 28.7 0.5 1 287 237 35 GLU CG C 36.9 0.5 1 288 237 35 GLU N N 119.4 0.5 1 289 238 36 GLU H H 7.74 0.04 1 290 238 36 GLU HA H 4.20 0.04 1 291 238 36 GLU HG2 H 2.30 0.04 1 292 238 36 GLU HG3 H 2.30 0.04 1 293 238 36 GLU C C 179.0 0.5 1 294 238 36 GLU CA C 59.1 0.5 1 295 238 36 GLU CB C 32.2 0.5 1 296 238 36 GLU CG C 37.4 0.5 1 297 238 36 GLU N N 120.5 0.5 1 298 239 37 ARG H H 8.15 0.04 1 299 239 37 ARG HA H 4.20 0.04 1 300 239 37 ARG HD2 H 3.19 0.04 1 301 239 37 ARG HD3 H 3.19 0.04 1 302 239 37 ARG CA C 59.1 0.5 1 303 239 37 ARG CB C 30.1 0.5 1 304 239 37 ARG CD C 43.4 0.5 1 305 239 37 ARG N N 119.1 0.5 1 306 240 38 LYS H H 8.15 0.04 1 307 240 38 LYS HA H 4.07 0.04 1 308 240 38 LYS HG2 H 1.49 0.04 2 309 240 38 LYS HG3 H 1.45 0.04 2 310 240 38 LYS CA C 59.3 0.5 1 311 240 38 LYS CB C 32.1 0.5 1 312 240 38 LYS CG C 24.9 0.5 1 313 240 38 LYS N N 121.2 0.5 1 314 241 39 GLU H H 8.12 0.04 1 315 241 39 GLU HA H 4.12 0.04 1 316 241 39 GLU HB2 H 2.22 0.04 2 317 241 39 GLU HB3 H 2.14 0.04 2 318 241 39 GLU HG2 H 2.46 0.04 2 319 241 39 GLU HG3 H 2.26 0.04 2 320 241 39 GLU C C 180.1 0.5 1 321 241 39 GLU CA C 59.6 0.5 1 322 241 39 GLU CB C 29.7 0.5 1 323 241 39 GLU CG C 36.0 0.5 1 324 241 39 GLU N N 120.8 0.5 1 325 242 40 LEU H H 8.70 0.04 1 326 242 40 LEU HA H 4.05 0.04 1 327 242 40 LEU HB2 H 1.92 0.04 2 328 242 40 LEU HB3 H 1.23 0.04 2 329 242 40 LEU HG H 0.87 0.04 1 330 242 40 LEU HD1 H 0.91 0.04 1 331 242 40 LEU HD2 H 0.91 0.04 1 332 242 40 LEU C C 179.0 0.5 1 333 242 40 LEU CA C 58.0 0.5 1 334 242 40 LEU CB C 42.8 0.5 1 335 242 40 LEU CG C 26.2 0.5 1 336 242 40 LEU CD1 C 23.1 0.5 1 337 242 40 LEU N N 118.8 0.5 1 338 243 41 SER H H 8.08 0.04 1 339 243 41 SER HA H 3.94 0.04 1 340 243 41 SER HB2 H 4.05 0.04 2 341 243 41 SER HB3 H 3.94 0.04 2 342 243 41 SER C C 179.4 0.5 1 343 243 41 SER CB C 62.7 0.5 1 344 243 41 SER N N 115.2 0.5 1 345 244 42 ASP H H 8.18 0.04 1 346 244 42 ASP HA H 4.41 0.04 1 347 244 42 ASP HB2 H 2.87 0.04 2 348 244 42 ASP HB3 H 2.66 0.04 2 349 244 42 ASP C C 179.2 0.5 1 350 244 42 ASP CA C 57.5 0.5 1 351 244 42 ASP CB C 40.3 0.5 1 352 244 42 ASP N N 120.9 0.5 1 353 245 43 LYS H H 7.96 0.04 1 354 245 43 LYS HA H 4.09 0.04 1 355 245 43 LYS HB2 H 2.06 0.04 2 356 245 43 LYS HB3 H 1.83 0.04 2 357 245 43 LYS HG2 H 1.76 0.04 2 358 245 43 LYS HG3 H 1.58 0.04 2 359 245 43 LYS HE2 H 3.02 0.04 1 360 245 43 LYS HE3 H 3.02 0.04 1 361 245 43 LYS C C 178.0 0.5 1 362 245 43 LYS CA C 59.0 0.5 1 363 245 43 LYS CB C 33.1 0.5 1 364 245 43 LYS CG C 25.2 0.5 1 365 245 43 LYS N N 119.1 0.5 1 366 246 44 LEU H H 7.85 0.04 1 367 246 44 LEU HA H 4.49 0.04 1 368 246 44 LEU HB2 H 1.67 0.04 2 369 246 44 LEU HB3 H 1.43 0.04 2 370 246 44 LEU HG H 2.00 0.04 1 371 246 44 LEU HD1 H 0.72 0.04 2 372 246 44 LEU HD2 H 0.58 0.04 2 373 246 44 LEU C C 177.5 0.5 1 374 246 44 LEU CA C 54.3 0.5 1 375 246 44 LEU CB C 40.8 0.5 1 376 246 44 LEU CG C 27.2 0.5 1 377 246 44 LEU CD1 C 24.7 0.5 2 378 246 44 LEU CD2 C 22.2 0.5 2 379 246 44 LEU N N 113.6 0.5 1 380 247 45 LYS H H 7.70 0.04 1 381 247 45 LYS HA H 4.52 0.04 1 382 247 45 LYS HB2 H 2.25 0.04 2 383 247 45 LYS HB3 H 1.95 0.04 2 384 247 45 LYS HE2 H 2.96 0.04 1 385 247 45 LYS HE3 H 2.96 0.04 1 386 247 45 LYS C C 173.9 0.5 1 387 247 45 LYS CA C 61.6 0.5 1 388 247 45 LYS CB C 30.3 0.5 1 389 247 45 LYS N N 125.4 0.5 1 390 248 46 PRO HA H 4.52 0.04 1 391 248 46 PRO HB2 H 2.52 0.04 2 392 248 46 PRO HB3 H 1.82 0.04 2 393 248 46 PRO HG2 H 2.25 0.04 2 394 248 46 PRO HG3 H 1.95 0.04 2 395 248 46 PRO HD2 H 3.73 0.04 2 396 248 46 PRO HD3 H 3.52 0.04 2 397 248 46 PRO C C 180.5 0.5 1 398 248 46 PRO CA C 65.8 0.5 1 399 248 46 PRO CB C 31.4 0.5 1 400 248 46 PRO CG C 30.3 0.5 1 401 248 46 PRO CD C 50.6 0.5 1 402 249 47 ILE H H 7.53 0.04 1 403 249 47 ILE HA H 3.80 0.04 1 404 249 47 ILE HB H 1.69 0.04 1 405 249 47 ILE HG12 H 1.63 0.04 2 406 249 47 ILE HG13 H 0.68 0.04 2 407 249 47 ILE HG2 H 0.94 0.04 1 408 249 47 ILE HD1 H 0.59 0.04 1 409 249 47 ILE C C 176.7 0.5 1 410 249 47 ILE CA C 63.9 0.5 1 411 249 47 ILE CB C 38.2 0.5 1 412 249 47 ILE CG1 C 29.2 0.5 1 413 249 47 ILE CG2 C 18.3 0.5 1 414 249 47 ILE CD1 C 15.0 0.5 1 415 249 47 ILE N N 118.0 0.5 1 416 250 48 ALA H H 6.87 0.04 1 417 250 48 ALA HA H 3.44 0.04 1 418 250 48 ALA C C 180.7 0.5 1 419 250 48 ALA CA C 54.9 0.5 1 420 250 48 ALA CB C 17.5 0.5 1 421 250 48 ALA N N 122.1 0.5 1 422 251 49 GLU H H 8.51 0.04 1 423 251 49 GLU HA H 3.85 0.04 1 424 251 49 GLU HB2 H 2.06 0.04 2 425 251 49 GLU HB3 H 2.01 0.04 2 426 251 49 GLU HG2 H 2.28 0.04 2 427 251 49 GLU HG3 H 2.18 0.04 2 428 251 49 GLU C C 178.9 0.5 1 429 251 49 GLU CA C 59.5 0.5 1 430 251 49 GLU CB C 29.9 0.5 1 431 251 49 GLU CG C 36.6 0.5 1 432 251 49 GLU N N 118.0 0.5 1 433 252 50 ALA H H 7.46 0.04 1 434 252 50 ALA HA H 4.24 0.04 1 435 252 50 ALA HB H 1.64 0.04 1 436 252 50 ALA C C 179.1 0.5 1 437 252 50 ALA CA C 54.8 0.5 1 438 252 50 ALA CB C 18.6 0.5 1 439 252 50 ALA N N 122.2 0.5 1 440 253 51 GLN H H 7.61 0.04 1 441 253 51 GLN HA H 4.83 0.04 1 442 253 51 GLN HB2 H 2.82 0.04 2 443 253 51 GLN HB3 H 1.81 0.04 2 444 253 51 GLN HG2 H 2.74 0.04 2 445 253 51 GLN HG3 H 2.19 0.04 2 446 253 51 GLN HE21 H 7.15 0.04 2 447 253 51 GLN HE22 H 6.30 0.04 2 448 253 51 GLN C C 175.7 0.5 1 449 253 51 GLN CA C 52.8 0.5 1 450 253 51 GLN CB C 27.5 0.5 1 451 253 51 GLN CG C 31.4 0.5 1 452 253 51 GLN N N 112.8 0.5 1 453 253 51 GLN NE2 N 107.9 0.5 1 454 254 52 ARG H H 7.17 0.04 1 455 254 52 ARG HA H 4.34 0.04 1 456 254 52 ARG HB2 H 1.99 0.04 2 457 254 52 ARG HB3 H 1.89 0.04 2 458 254 52 ARG HG2 H 1.89 0.04 2 459 254 52 ARG HG3 H 1.71 0.04 2 460 254 52 ARG HD2 H 3.30 0.04 1 461 254 52 ARG HD3 H 3.30 0.04 1 462 254 52 ARG C C 178.1 0.5 1 463 254 52 ARG CA C 58.7 0.5 1 464 254 52 ARG CB C 30.3 0.5 1 465 254 52 ARG CG C 27.2 0.5 1 466 254 52 ARG CD C 43.9 0.5 1 467 254 52 ARG N N 124.9 0.5 1 468 255 53 GLY H H 9.38 0.04 1 469 255 53 GLY HA2 H 3.65 0.04 2 470 255 53 GLY HA3 H 4.27 0.04 2 471 255 53 GLY C C 172.6 0.5 1 472 255 53 GLY CA C 45.5 0.5 1 473 255 53 GLY N N 116.1 0.5 1 474 256 54 VAL H H 8.51 0.04 1 475 256 54 VAL HA H 4.10 0.04 1 476 256 54 VAL HB H 2.28 0.04 1 477 256 54 VAL HG1 H 1.11 0.04 2 478 256 54 VAL HG2 H 0.89 0.04 2 479 256 54 VAL C C 175.4 0.5 1 480 256 54 VAL CA C 64.4 0.5 1 481 256 54 VAL CB C 33.7 0.5 1 482 256 54 VAL CG1 C 21.6 0.5 2 483 256 54 VAL CG2 C 21.2 0.5 2 484 256 54 VAL N N 122.3 0.5 1 485 257 55 ILE H H 8.10 0.04 1 486 257 55 ILE HA H 4.27 0.04 1 487 257 55 ILE HB H 1.57 0.04 1 488 257 55 ILE HG12 H 1.71 0.04 2 489 257 55 ILE HG13 H 0.95 0.04 2 490 257 55 ILE HG2 H 0.33 0.04 1 491 257 55 ILE HD1 H 0.83 0.04 1 492 257 55 ILE C C 175.6 0.5 1 493 257 55 ILE CA C 60.2 0.5 1 494 257 55 ILE CB C 43.8 0.5 1 495 257 55 ILE CG1 C 27.7 0.5 1 496 257 55 ILE CG2 C 17.8 0.5 1 497 257 55 ILE CD1 C 15.4 0.5 1 498 257 55 ILE N N 116.6 0.5 1 499 258 56 ASN H H 8.88 0.04 1 500 258 56 ASN HA H 5.30 0.04 1 501 258 56 ASN HB2 H 2.81 0.04 2 502 258 56 ASN HB3 H 2.39 0.04 2 503 258 56 ASN HD21 H 8.84 0.04 2 504 258 56 ASN HD22 H 7.01 0.04 2 505 258 56 ASN C C 173.8 0.5 1 506 258 56 ASN CA C 52.0 0.5 1 507 258 56 ASN CB C 40.5 0.5 1 508 258 56 ASN N N 125.7 0.5 1 509 258 56 ASN ND2 N 115.9 0.5 1 510 259 57 PHE H H 9.92 0.04 1 511 259 57 PHE HA H 5.25 0.04 1 512 259 57 PHE HB2 H 3.40 0.04 2 513 259 57 PHE HB3 H 2.58 0.04 2 514 259 57 PHE HD1 H 7.29 0.04 1 515 259 57 PHE HD2 H 7.29 0.04 1 516 259 57 PHE C C 175.4 0.5 1 517 259 57 PHE CA C 56.1 0.5 1 518 259 57 PHE CB C 43.5 0.5 1 519 259 57 PHE N N 122.5 0.5 1 520 260 58 GLY H H 8.60 0.04 1 521 260 58 GLY HA2 H 3.11 0.04 2 522 260 58 GLY HA3 H 4.85 0.04 2 523 260 58 GLY C C 172.0 0.5 1 524 260 58 GLY CA C 45.0 0.5 1 525 260 58 GLY N N 107.4 0.5 1 526 261 59 THR H H 8.88 0.04 1 527 261 59 THR HA H 5.23 0.04 1 528 261 59 THR HB H 4.10 0.04 1 529 261 59 THR HG2 H 1.23 0.04 1 530 261 59 THR C C 172.7 0.5 1 531 261 59 THR CA C 59.4 0.5 1 532 261 59 THR CB C 71.2 0.5 1 533 261 59 THR CG2 C 22.0 0.5 1 534 261 59 THR N N 110.6 0.5 1 535 262 60 ILE H H 8.53 0.04 1 536 262 60 ILE HA H 4.77 0.04 1 537 262 60 ILE HB H 1.38 0.04 1 538 262 60 ILE HG12 H 1.66 0.04 2 539 262 60 ILE HG13 H 0.62 0.04 2 540 262 60 ILE HG2 H -0.23 0.04 1 541 262 60 ILE HD1 H 0.55 0.04 1 542 262 60 ILE C C 173.1 0.5 1 543 262 60 ILE CA C 58.8 0.5 1 544 262 60 ILE CB C 41.0 0.5 1 545 262 60 ILE CG1 C 28.5 0.5 1 546 262 60 ILE CG2 C 13.8 0.5 1 547 262 60 ILE CD1 C 14.4 0.5 1 548 262 60 ILE N N 119.4 0.5 1 549 263 61 ASP H H 8.78 0.04 1 550 263 61 ASP HA H 4.50 0.04 1 551 263 61 ASP HB2 H 3.03 0.04 2 552 263 61 ASP HB3 H 2.51 0.04 2 553 263 61 ASP C C 175.7 0.5 1 554 263 61 ASP CA C 54.0 0.5 1 555 263 61 ASP CB C 40.8 0.5 1 556 263 61 ASP N N 126.3 0.5 1 557 264 62 ALA H H 7.70 0.04 1 558 264 62 ALA HA H 3.60 0.04 1 559 264 62 ALA HB H 0.22 0.04 1 560 264 62 ALA C C 177.3 0.5 1 561 264 62 ALA CA C 52.6 0.5 1 562 264 62 ALA CB C 17.9 0.5 1 563 264 62 ALA N N 129.8 0.5 1 564 265 63 LYS H H 8.44 0.04 1 565 265 63 LYS HA H 4.22 0.04 1 566 265 63 LYS HB2 H 2.01 0.04 1 567 265 63 LYS HB3 H 2.01 0.04 1 568 265 63 LYS HG2 H 1.59 0.04 2 569 265 63 LYS HG3 H 1.43 0.04 2 570 265 63 LYS HE2 H 3.01 0.04 1 571 265 63 LYS HE3 H 3.01 0.04 1 572 265 63 LYS C C 177.8 0.5 1 573 265 63 LYS CA C 58.4 0.5 1 574 265 63 LYS CB C 31.9 0.5 1 575 265 63 LYS CG C 24.9 0.5 1 576 265 63 LYS N N 119.2 0.5 1 577 266 64 ALA H H 7.01 0.04 1 578 266 64 ALA HA H 3.98 0.04 1 579 266 64 ALA HB H 0.54 0.04 1 580 266 64 ALA C C 179.6 0.5 1 581 266 64 ALA CA C 53.6 0.5 1 582 266 64 ALA CB C 18.6 0.5 1 583 266 64 ALA N N 121.1 0.5 1 584 267 65 PHE H H 8.10 0.04 1 585 267 65 PHE HA H 5.26 0.04 1 586 267 65 PHE HB2 H 3.58 0.04 2 587 267 65 PHE HB3 H 2.75 0.04 2 588 267 65 PHE HD1 H 7.35 0.04 1 589 267 65 PHE HD2 H 7.35 0.04 1 590 267 65 PHE C C 177.1 0.5 1 591 267 65 PHE CA C 55.7 0.5 1 592 267 65 PHE CB C 38.7 0.5 1 593 267 65 PHE N N 114.6 0.5 1 594 268 66 GLY H H 7.31 0.04 1 595 268 66 GLY HA2 H 3.68 0.04 2 596 268 66 GLY HA3 H 4.25 0.04 2 597 268 66 GLY C C 175.8 0.5 1 598 268 66 GLY CA C 48.8 0.5 1 599 268 66 GLY N N 109.8 0.5 1 600 269 67 ALA H H 8.48 0.04 1 601 269 67 ALA HA H 4.19 0.04 1 602 269 67 ALA HB H 1.48 0.04 1 603 269 67 ALA C C 181.0 0.5 1 604 269 67 ALA CA C 54.7 0.5 1 605 269 67 ALA CB C 18.1 0.5 1 606 269 67 ALA N N 120.7 0.5 1 607 270 68 HIS H H 8.24 0.04 1 608 270 68 HIS HA H 4.39 0.04 1 609 270 68 HIS HB2 H 3.27 0.04 2 610 270 68 HIS HB3 H 3.22 0.04 2 611 270 68 HIS C C 177.2 0.5 1 612 270 68 HIS CA C 57.8 0.5 1 613 270 68 HIS CB C 31.2 0.5 1 614 270 68 HIS N N 119.1 0.5 1 615 271 69 ALA H H 7.87 0.04 1 616 271 69 ALA HA H 3.39 0.04 1 617 271 69 ALA HB H 0.85 0.04 1 618 271 69 ALA C C 179.8 0.5 1 619 271 69 ALA CA C 55.2 0.5 1 620 271 69 ALA CB C 16.4 0.5 1 621 271 69 ALA N N 120.3 0.5 1 622 272 70 GLY H H 7.45 0.04 1 623 272 70 GLY HA2 H 3.79 0.04 2 624 272 70 GLY HA3 H 4.10 0.04 2 625 272 70 GLY C C 177.1 0.5 1 626 272 70 GLY CA C 46.5 0.5 1 627 272 70 GLY N N 104.6 0.5 1 628 273 71 ASN H H 7.40 0.04 1 629 273 71 ASN HA H 4.54 0.04 1 630 273 71 ASN HB2 H 2.63 0.04 2 631 273 71 ASN HB3 H 2.40 0.04 2 632 273 71 ASN HD21 H 7.90 0.04 2 633 273 71 ASN HD22 H 7.01 0.04 2 634 273 71 ASN C C 174.8 0.5 1 635 273 71 ASN CA C 54.5 0.5 1 636 273 71 ASN CB C 37.5 0.5 1 637 273 71 ASN N N 119.3 0.5 1 638 273 71 ASN ND2 N 115.7 0.5 1 639 274 72 LEU H H 7.15 0.04 1 640 274 72 LEU HA H 4.02 0.04 1 641 274 72 LEU HB2 H 1.42 0.04 2 642 274 72 LEU HB3 H 1.31 0.04 2 643 274 72 LEU HG H 1.00 0.04 1 644 274 72 LEU HD1 H 0.35 0.04 2 645 274 72 LEU HD2 H 0.08 0.04 2 646 274 72 LEU C C 173.3 0.5 1 647 274 72 LEU CA C 53.0 0.5 1 648 274 72 LEU CB C 41.4 0.5 1 649 274 72 LEU CG C 26.5 0.5 1 650 274 72 LEU CD1 C 22.7 0.5 2 651 274 72 LEU CD2 C 25.0 0.5 2 652 274 72 LEU N N 120.9 0.5 1 653 275 73 ASN H H 7.31 0.04 1 654 275 73 ASN HA H 4.17 0.04 1 655 275 73 ASN HB2 H 3.04 0.04 2 656 275 73 ASN HB3 H 2.82 0.04 2 657 275 73 ASN HD21 H 7.31 0.04 2 658 275 73 ASN HD22 H 6.56 0.04 2 659 275 73 ASN C C 173.6 0.5 1 660 275 73 ASN CA C 54.3 0.5 1 661 275 73 ASN CB C 35.3 0.5 1 662 275 73 ASN N N 110.0 0.5 1 663 275 73 ASN ND2 N 110.5 0.5 1 664 276 74 LEU H H 7.12 0.04 1 665 276 74 LEU HA H 4.26 0.04 1 666 276 74 LEU HB2 H 1.37 0.04 2 667 276 74 LEU HB3 H 1.01 0.04 2 668 276 74 LEU HG H 0.39 0.04 1 669 276 74 LEU HD1 H 1.31 0.04 2 670 276 74 LEU HD2 H 0.94 0.04 2 671 276 74 LEU C C 177.3 0.5 1 672 276 74 LEU CA C 53.1 0.5 1 673 276 74 LEU CB C 43.5 0.5 1 674 276 74 LEU CG C 26.3 0.5 1 675 276 74 LEU CD1 C 26.1 0.5 2 676 276 74 LEU CD2 C 23.7 0.5 2 677 276 74 LEU N N 116.3 0.5 1 678 277 75 LYS H H 9.53 0.04 1 679 277 75 LYS HA H 4.23 0.04 1 680 277 75 LYS HB2 H 1.87 0.04 2 681 277 75 LYS HB3 H 1.44 0.04 2 682 277 75 LYS HG2 H 1.47 0.04 2 683 277 75 LYS HG3 H 1.41 0.04 2 684 277 75 LYS HE2 H 2.91 0.04 1 685 277 75 LYS HE3 H 2.91 0.04 1 686 277 75 LYS C C 178.7 0.5 1 687 277 75 LYS CA C 56.7 0.5 1 688 277 75 LYS CB C 32.6 0.5 1 689 277 75 LYS CG C 25.3 0.5 1 690 277 75 LYS N N 121.5 0.5 1 691 278 76 THR H H 8.09 0.04 1 692 278 76 THR HA H 3.82 0.04 1 693 278 76 THR HB H 4.43 0.04 1 694 278 76 THR HG2 H 1.15 0.04 1 695 278 76 THR C C 173.6 0.5 1 696 278 76 THR CA C 62.1 0.5 1 697 278 76 THR CB C 68.5 0.5 1 698 278 76 THR CG2 C 22.2 0.5 1 699 278 76 THR N N 110.1 0.5 1 700 279 77 ASP H H 7.74 0.04 1 701 279 77 ASP HA H 4.51 0.04 1 702 279 77 ASP HB2 H 2.83 0.04 2 703 279 77 ASP HB3 H 2.44 0.04 2 704 279 77 ASP C C 175.0 0.5 1 705 279 77 ASP CA C 52.7 0.5 1 706 279 77 ASP CB C 40.6 0.5 1 707 279 77 ASP N N 116.6 0.5 1 708 280 78 LYS H H 5.67 0.04 1 709 280 78 LYS HA H 4.37 0.04 1 710 280 78 LYS HB2 H 1.45 0.04 2 711 280 78 LYS HB3 H 1.27 0.04 2 712 280 78 LYS HE2 H 2.90 0.04 1 713 280 78 LYS HE3 H 2.90 0.04 1 714 280 78 LYS C C 171.8 0.5 1 715 280 78 LYS CA C 55.4 0.5 1 716 280 78 LYS CB C 33.8 0.5 1 717 280 78 LYS N N 120.2 0.5 1 718 281 79 PHE H H 8.31 0.04 1 719 281 79 PHE HA H 4.78 0.04 1 720 281 79 PHE HB2 H 3.08 0.04 2 721 281 79 PHE HB3 H 2.62 0.04 2 722 281 79 PHE HD1 H 7.05 0.04 1 723 281 79 PHE HD2 H 7.05 0.04 1 724 281 79 PHE HE1 H 7.29 0.04 1 725 281 79 PHE HE2 H 7.29 0.04 1 726 281 79 PHE C C 172.1 0.5 1 727 281 79 PHE CA C 55.1 0.5 1 728 281 79 PHE CB C 40.4 0.5 1 729 281 79 PHE N N 123.9 0.5 1 730 282 80 PRO HA H 5.21 0.04 1 731 282 80 PRO HB2 H 2.65 0.04 2 732 282 80 PRO HB3 H 2.25 0.04 2 733 282 80 PRO HG2 H 2.13 0.04 2 734 282 80 PRO HG3 H 2.02 0.04 2 735 282 80 PRO HD2 H 3.82 0.04 2 736 282 80 PRO HD3 H 3.74 0.04 2 737 282 80 PRO C C 174.9 0.5 1 738 282 80 PRO CA C 63.0 0.5 1 739 282 80 PRO CB C 36.8 0.5 1 740 282 80 PRO CG C 25.2 0.5 1 741 282 80 PRO CD C 51.6 0.5 1 742 283 81 ALA H H 9.16 0.04 1 743 283 81 ALA HA H 5.19 0.04 1 744 283 81 ALA HB H 1.66 0.04 1 745 283 81 ALA C C 174.2 0.5 1 746 283 81 ALA CA C 51.5 0.5 1 747 283 81 ALA CB C 25.4 0.5 1 748 283 81 ALA N N 121.6 0.5 1 749 284 82 PHE H H 10.07 0.04 1 750 284 82 PHE HA H 6.08 0.04 1 751 284 82 PHE HB2 H 2.73 0.04 1 752 284 82 PHE HB3 H 2.73 0.04 1 753 284 82 PHE HD1 H 6.97 0.04 1 754 284 82 PHE HD2 H 6.97 0.04 1 755 284 82 PHE HE1 H 7.06 0.04 1 756 284 82 PHE HE2 H 7.06 0.04 1 757 284 82 PHE C C 173.2 0.5 1 758 284 82 PHE CA C 56.0 0.5 1 759 284 82 PHE CB C 43.8 0.5 1 760 284 82 PHE N N 123.6 0.5 1 761 285 83 ALA H H 7.58 0.04 1 762 285 83 ALA HA H 4.95 0.04 1 763 285 83 ALA HB H 1.31 0.04 1 764 285 83 ALA C C 174.4 0.5 1 765 285 83 ALA CA C 51.3 0.5 1 766 285 83 ALA CB C 25.0 0.5 1 767 285 83 ALA N N 125.0 0.5 1 768 286 84 ILE H H 8.33 0.04 1 769 286 84 ILE HA H 4.70 0.04 1 770 286 84 ILE HB H 1.28 0.04 1 771 286 84 ILE HG12 H 1.60 0.04 2 772 286 84 ILE HG13 H 0.37 0.04 2 773 286 84 ILE HG2 H -0.09 0.04 1 774 286 84 ILE HD1 H 0.38 0.04 1 775 286 84 ILE C C 173.8 0.5 1 776 286 84 ILE CA C 60.2 0.5 1 777 286 84 ILE CB C 41.0 0.5 1 778 286 84 ILE CG1 C 28.7 0.5 1 779 286 84 ILE CG2 C 17.2 0.5 1 780 286 84 ILE CD1 C 13.7 0.5 1 781 286 84 ILE N N 119.4 0.5 1 782 287 85 GLN H H 9.70 0.04 1 783 287 85 GLN HA H 4.93 0.04 1 784 287 85 GLN HB2 H 2.30 0.04 2 785 287 85 GLN HB3 H 1.93 0.04 2 786 287 85 GLN HG2 H 2.53 0.04 2 787 287 85 GLN HG3 H 2.26 0.04 2 788 287 85 GLN HE21 H 7.63 0.04 2 789 287 85 GLN HE22 H 6.68 0.04 2 790 287 85 GLN C C 174.4 0.5 1 791 287 85 GLN CA C 53.8 0.5 1 792 287 85 GLN CB C 32.5 0.5 1 793 287 85 GLN CG C 32.5 0.5 1 794 287 85 GLN N N 129.6 0.5 1 795 287 85 GLN NE2 N 110.7 0.5 1 796 288 86 GLU H H 9.23 0.04 1 797 288 86 GLU HA H 4.42 0.04 1 798 288 86 GLU HB2 H 2.65 0.04 2 799 288 86 GLU HB3 H 2.06 0.04 2 800 288 86 GLU HG2 H 2.25 0.04 1 801 288 86 GLU HG3 H 2.25 0.04 1 802 288 86 GLU C C 176.7 0.5 1 803 288 86 GLU CA C 56.9 0.5 1 804 288 86 GLU CB C 31.3 0.5 1 805 288 86 GLU N N 131.9 0.5 1 806 289 87 VAL H H 7.29 0.04 1 807 289 87 VAL HA H 3.77 0.04 1 808 289 87 VAL HB H 2.04 0.04 1 809 289 87 VAL HG1 H 0.98 0.04 2 810 289 87 VAL HG2 H 1.05 0.04 2 811 289 87 VAL C C 177.7 0.5 1 812 289 87 VAL CA C 65.7 0.5 1 813 289 87 VAL CB C 32.5 0.5 1 814 289 87 VAL CG1 C 21.6 0.5 2 815 289 87 VAL CG2 C 21.7 0.5 2 816 289 87 VAL N N 125.1 0.5 1 817 290 88 ALA H H 8.85 0.04 1 818 290 88 ALA HA H 4.24 0.04 1 819 290 88 ALA HB H 1.58 0.04 1 820 290 88 ALA C C 179.8 0.5 1 821 290 88 ALA CA C 55.0 0.5 1 822 290 88 ALA CB C 18.8 0.5 1 823 290 88 ALA N N 124.8 0.5 1 824 291 89 LYS H H 8.40 0.04 1 825 291 89 LYS HA H 4.36 0.04 1 826 291 89 LYS HB2 H 2.00 0.04 2 827 291 89 LYS HB3 H 1.50 0.04 2 828 291 89 LYS HG2 H 1.44 0.04 2 829 291 89 LYS HG3 H 1.37 0.04 2 830 291 89 LYS HE2 H 2.65 0.04 1 831 291 89 LYS HE3 H 2.65 0.04 1 832 291 89 LYS C C 176.1 0.5 1 833 291 89 LYS CA C 55.5 0.5 1 834 291 89 LYS CB C 33.5 0.5 1 835 291 89 LYS CG C 25.6 0.5 1 836 291 89 LYS N N 114.7 0.5 1 837 292 90 ASN H H 7.93 0.04 1 838 292 90 ASN HA H 4.54 0.04 1 839 292 90 ASN HB2 H 3.30 0.04 2 840 292 90 ASN HB3 H 2.59 0.04 2 841 292 90 ASN HD21 H 7.51 0.04 2 842 292 90 ASN HD22 H 6.76 0.04 2 843 292 90 ASN C C 174.4 0.5 1 844 292 90 ASN CA C 53.7 0.5 1 845 292 90 ASN CB C 37.0 0.5 1 846 292 90 ASN N N 118.9 0.5 1 847 292 90 ASN ND2 N 111.6 0.5 1 848 293 91 GLN H H 7.78 0.04 1 849 293 91 GLN HA H 4.63 0.04 1 850 293 91 GLN HB2 H 2.14 0.04 2 851 293 91 GLN HB3 H 1.81 0.04 2 852 293 91 GLN HG2 H 2.34 0.04 1 853 293 91 GLN HG3 H 2.34 0.04 1 854 293 91 GLN HE21 H 7.48 0.04 2 855 293 91 GLN HE22 H 6.80 0.04 2 856 293 91 GLN C C 174.8 0.5 1 857 293 91 GLN CA C 54.0 0.5 1 858 293 91 GLN CB C 32.4 0.5 1 859 293 91 GLN CG C 33.8 0.5 1 860 293 91 GLN N N 116.2 0.5 1 861 293 91 GLN NE2 N 110.3 0.5 1 862 294 92 LYS H H 8.70 0.04 1 863 294 92 LYS HA H 4.91 0.04 1 864 294 92 LYS HB2 H 1.65 0.04 2 865 294 92 LYS HB3 H 1.53 0.04 2 866 294 92 LYS HG2 H 1.42 0.04 2 867 294 92 LYS HG3 H 1.20 0.04 2 868 294 92 LYS HD2 H 1.54 0.04 1 869 294 92 LYS HD3 H 1.54 0.04 1 870 294 92 LYS HE2 H 2.81 0.04 1 871 294 92 LYS HE3 H 2.81 0.04 1 872 294 92 LYS C C 174.6 0.5 1 873 294 92 LYS CA C 55.7 0.5 1 874 294 92 LYS CB C 34.3 0.5 1 875 294 92 LYS CG C 25.2 0.5 1 876 294 92 LYS N N 122.2 0.5 1 877 295 93 PHE H H 9.06 0.04 1 878 295 93 PHE HA H 5.29 0.04 1 879 295 93 PHE HB2 H 3.15 0.04 2 880 295 93 PHE HB3 H 3.02 0.04 2 881 295 93 PHE HD1 H 7.12 0.04 1 882 295 93 PHE HD2 H 7.12 0.04 1 883 295 93 PHE HE1 H 7.31 0.04 1 884 295 93 PHE HE2 H 7.31 0.04 1 885 295 93 PHE HZ H 7.35 0.04 1 886 295 93 PHE C C 174.4 0.5 1 887 295 93 PHE CA C 54.9 0.5 1 888 295 93 PHE CB C 39.5 0.5 1 889 295 93 PHE N N 120.0 0.5 1 890 296 94 PRO HA H 4.75 0.04 1 891 296 94 PRO HB2 H 2.21 0.04 2 892 296 94 PRO HB3 H 1.99 0.04 2 893 296 94 PRO HG2 H 2.29 0.04 2 894 296 94 PRO HG3 H 2.11 0.04 2 895 296 94 PRO HD2 H 4.16 0.04 2 896 296 94 PRO HD3 H 3.42 0.04 2 897 296 94 PRO C C 176.4 0.5 1 898 296 94 PRO CA C 62.3 0.5 1 899 296 94 PRO CB C 32.5 0.5 1 900 296 94 PRO CG C 26.8 0.5 1 901 296 94 PRO CD C 50.7 0.5 1 902 297 95 PHE H H 8.70 0.04 1 903 297 95 PHE HA H 4.18 0.04 1 904 297 95 PHE HB2 H 3.33 0.04 2 905 297 95 PHE HB3 H 2.09 0.04 2 906 297 95 PHE HD1 H 6.64 0.04 1 907 297 95 PHE HD2 H 6.64 0.04 1 908 297 95 PHE HE1 H 6.97 0.04 1 909 297 95 PHE HE2 H 6.97 0.04 1 910 297 95 PHE C C 175.4 0.5 1 911 297 95 PHE CA C 57.1 0.5 1 912 297 95 PHE CB C 40.5 0.5 1 913 297 95 PHE N N 127.6 0.5 1 914 298 96 ASP H H 7.12 0.04 1 915 298 96 ASP HA H 4.05 0.04 1 916 298 96 ASP HB2 H 2.36 0.04 2 917 298 96 ASP HB3 H 2.09 0.04 2 918 298 96 ASP C C 175.7 0.5 1 919 298 96 ASP CA C 55.1 0.5 1 920 298 96 ASP CB C 41.6 0.5 1 921 298 96 ASP N N 129.1 0.5 1 922 299 97 GLN H H 8.22 0.04 1 923 299 97 GLN HA H 4.62 0.04 1 924 299 97 GLN HB2 H 2.19 0.04 2 925 299 97 GLN HB3 H 1.87 0.04 2 926 299 97 GLN HG2 H 2.62 0.04 1 927 299 97 GLN HG3 H 2.62 0.04 1 928 299 97 GLN HE21 H 8.03 0.04 2 929 299 97 GLN HE22 H 7.91 0.04 2 930 299 97 GLN C C 177.1 0.5 1 931 299 97 GLN CA C 57.7 0.5 1 932 299 97 GLN CB C 30.0 0.5 1 933 299 97 GLN CG C 37.9 0.5 1 934 299 97 GLN N N 126.1 0.5 1 935 299 97 GLN NE2 N 118.9 0.5 1 936 300 98 GLU H H 8.67 0.04 1 937 300 98 GLU HA H 4.22 0.04 1 938 300 98 GLU HB2 H 2.13 0.04 2 939 300 98 GLU HB3 H 1.88 0.04 2 940 300 98 GLU HG2 H 2.29 0.04 2 941 300 98 GLU HG3 H 2.13 0.04 2 942 300 98 GLU C C 176.9 0.5 1 943 300 98 GLU CA C 56.3 0.5 1 944 300 98 GLU CB C 29.2 0.5 1 945 300 98 GLU CG C 36.5 0.5 1 946 300 98 GLU N N 118.4 0.5 1 947 301 99 LYS H H 7.54 0.04 1 948 301 99 LYS HA H 4.39 0.04 1 949 301 99 LYS HB2 H 1.77 0.04 2 950 301 99 LYS HB3 H 1.71 0.04 2 951 301 99 LYS HG2 H 1.20 0.04 1 952 301 99 LYS HE2 H 2.93 0.04 1 953 301 99 LYS HE3 H 2.93 0.04 1 954 301 99 LYS C C 175.6 0.5 1 955 301 99 LYS CA C 55.0 0.5 1 956 301 99 LYS CB C 34.4 0.5 1 957 301 99 LYS CG C 25.6 0.5 1 958 301 99 LYS N N 120.4 0.5 1 959 302 100 GLU H H 8.11 0.04 1 960 302 100 GLU HA H 4.24 0.04 1 961 302 100 GLU HG2 H 2.35 0.04 2 962 302 100 GLU HG3 H 2.18 0.04 2 963 302 100 GLU C C 176.9 0.5 1 964 302 100 GLU CA C 56.0 0.5 1 965 302 100 GLU CB C 30.5 0.5 1 966 302 100 GLU CG C 36.1 0.5 1 967 302 100 GLU N N 121.0 0.5 1 968 303 101 ILE H H 8.96 0.04 1 969 303 101 ILE HA H 3.60 0.04 1 970 303 101 ILE HB H 1.87 0.04 1 971 303 101 ILE HG12 H 1.90 0.04 2 972 303 101 ILE HG13 H 0.87 0.04 2 973 303 101 ILE HG2 H 0.58 0.04 1 974 303 101 ILE HD1 H 0.85 0.04 1 975 303 101 ILE C C 174.2 0.5 1 976 303 101 ILE CA C 62.6 0.5 1 977 303 101 ILE CB C 36.3 0.5 1 978 303 101 ILE CG1 C 28.2 0.5 1 979 303 101 ILE CG2 C 17.3 0.5 1 980 303 101 ILE CD1 C 13.6 0.5 1 981 303 101 ILE N N 125.4 0.5 1 982 304 102 THR H H 6.68 0.04 1 983 304 102 THR HA H 4.56 0.04 1 984 304 102 THR HB H 4.64 0.04 1 985 304 102 THR HG2 H 1.17 0.04 1 986 304 102 THR C C 173.7 0.5 1 987 304 102 THR CA C 58.0 0.5 1 988 304 102 THR CB C 72.2 0.5 1 989 304 102 THR CG2 C 21.9 0.5 1 990 304 102 THR N N 117.3 0.5 1 991 305 103 PHE H H 9.32 0.04 1 992 305 103 PHE HA H 3.77 0.04 1 993 305 103 PHE HB2 H 3.21 0.04 2 994 305 103 PHE HB3 H 3.00 0.04 2 995 305 103 PHE HD1 H 7.25 0.04 1 996 305 103 PHE HD2 H 7.25 0.04 1 997 305 103 PHE HE1 H 7.42 0.04 1 998 305 103 PHE HE2 H 7.42 0.04 1 999 305 103 PHE HZ H 7.36 0.04 1 1000 305 103 PHE C C 175.9 0.5 1 1001 305 103 PHE CA C 62.2 0.5 1 1002 305 103 PHE CB C 39.0 0.5 1 1003 305 103 PHE N N 122.6 0.5 1 1004 306 104 GLU H H 9.16 0.04 1 1005 306 104 GLU HA H 3.57 0.04 1 1006 306 104 GLU HB2 H 2.06 0.04 2 1007 306 104 GLU HB3 H 1.98 0.04 2 1008 306 104 GLU HG2 H 2.54 0.04 2 1009 306 104 GLU HG3 H 2.42 0.04 2 1010 306 104 GLU C C 179.4 0.5 1 1011 306 104 GLU CA C 60.4 0.5 1 1012 306 104 GLU CB C 29.0 0.5 1 1013 306 104 GLU CG C 37.1 0.5 1 1014 306 104 GLU N N 117.2 0.5 1 1015 307 105 ALA H H 7.97 0.04 1 1016 307 105 ALA HA H 4.25 0.04 1 1017 307 105 ALA HB H 1.60 0.04 1 1018 307 105 ALA C C 181.0 0.5 1 1019 307 105 ALA CA C 54.6 0.5 1 1020 307 105 ALA CB C 19.7 0.5 1 1021 307 105 ALA N N 121.9 0.5 1 1022 308 106 ILE H H 7.94 0.04 1 1023 308 106 ILE HA H 3.51 0.04 1 1024 308 106 ILE HB H 1.63 0.04 1 1025 308 106 ILE HG12 H 1.28 0.04 2 1026 308 106 ILE HG13 H 0.40 0.04 2 1027 308 106 ILE HG2 H 0.20 0.04 1 1028 308 106 ILE HD1 H -0.95 0.04 1 1029 308 106 ILE C C 177.3 0.5 1 1030 308 106 ILE CA C 60.3 0.5 1 1031 308 106 ILE CB C 33.5 0.5 1 1032 308 106 ILE CG1 C 27.4 0.5 1 1033 308 106 ILE CG2 C 18.1 0.5 1 1034 308 106 ILE CD1 C 5.0 0.5 1 1035 308 106 ILE N N 118.6 0.5 1 1036 309 107 LYS H H 8.61 0.04 1 1037 309 107 LYS HA H 3.49 0.04 1 1038 309 107 LYS HB2 H 1.45 0.04 2 1039 309 107 LYS HB3 H 1.05 0.04 2 1040 309 107 LYS HG2 H 1.22 0.04 1 1041 309 107 LYS HG3 H 1.22 0.04 1 1042 309 107 LYS HD2 H 1.54 0.04 1 1043 309 107 LYS HD3 H 1.54 0.04 1 1044 309 107 LYS HE2 H 3.00 0.04 1 1045 309 107 LYS HE3 H 3.00 0.04 1 1046 309 107 LYS C C 177.9 0.5 1 1047 309 107 LYS CA C 60.9 0.5 1 1048 309 107 LYS CB C 31.7 0.5 1 1049 309 107 LYS CG C 24.9 0.5 1 1050 309 107 LYS N N 123.7 0.5 1 1051 310 108 ALA H H 7.27 0.04 1 1052 310 108 ALA HA H 4.15 0.04 1 1053 310 108 ALA HB H 1.54 0.04 1 1054 310 108 ALA C C 178.9 0.5 1 1055 310 108 ALA CA C 55.0 0.5 1 1056 310 108 ALA CB C 18.2 0.5 1 1057 310 108 ALA N N 119.0 0.5 1 1058 311 109 PHE H H 7.69 0.04 1 1059 311 109 PHE HA H 4.51 0.04 1 1060 311 109 PHE HB2 H 3.48 0.04 2 1061 311 109 PHE HB3 H 3.14 0.04 2 1062 311 109 PHE HD1 H 7.42 0.04 1 1063 311 109 PHE HD2 H 7.42 0.04 1 1064 311 109 PHE HE1 H 7.50 0.04 1 1065 311 109 PHE HE2 H 7.50 0.04 1 1066 311 109 PHE HZ H 7.32 0.04 1 1067 311 109 PHE C C 177.2 0.5 1 1068 311 109 PHE CA C 61.3 0.5 1 1069 311 109 PHE CB C 40.7 0.5 1 1070 311 109 PHE N N 120.1 0.5 1 1071 312 110 VAL H H 9.06 0.04 1 1072 312 110 VAL HA H 3.43 0.04 1 1073 312 110 VAL HB H 2.29 0.04 1 1074 312 110 VAL HG1 H 1.23 0.04 2 1075 312 110 VAL HG2 H 1.01 0.04 2 1076 312 110 VAL C C 177.5 0.5 1 1077 312 110 VAL CA C 67.0 0.5 1 1078 312 110 VAL CB C 31.2 0.5 1 1079 312 110 VAL CG1 C 24.7 0.5 2 1080 312 110 VAL CG2 C 22.4 0.5 2 1081 312 110 VAL N N 119.5 0.5 1 1082 313 111 ASP H H 8.64 0.04 1 1083 313 111 ASP HA H 4.32 0.04 1 1084 313 111 ASP HB2 H 2.85 0.04 2 1085 313 111 ASP HB3 H 2.57 0.04 2 1086 313 111 ASP C C 180.0 0.5 1 1087 313 111 ASP CA C 57.5 0.5 1 1088 313 111 ASP CB C 39.6 0.5 1 1089 313 111 ASP N N 121.1 0.5 1 1090 314 112 ASP H H 8.20 0.04 1 1091 314 112 ASP HA H 4.29 0.04 1 1092 314 112 ASP HB2 H 2.96 0.04 2 1093 314 112 ASP HB3 H 2.32 0.04 2 1094 314 112 ASP CA C 57.4 0.5 1 1095 314 112 ASP CB C 39.5 0.5 1 1096 314 112 ASP N N 122.6 0.5 1 1097 315 113 PHE H H 8.41 0.04 1 1098 315 113 PHE HA H 3.87 0.04 1 1099 315 113 PHE HB2 H 3.07 0.04 2 1100 315 113 PHE HB3 H 2.52 0.04 2 1101 315 113 PHE HD1 H 6.40 0.04 1 1102 315 113 PHE HD2 H 6.40 0.04 1 1103 315 113 PHE HE1 H 6.92 0.04 1 1104 315 113 PHE HE2 H 6.92 0.04 1 1105 315 113 PHE HZ H 6.65 0.04 1 1106 315 113 PHE C C 179.2 0.5 1 1107 315 113 PHE CA C 60.9 0.5 1 1108 315 113 PHE CB C 38.3 0.5 1 1109 315 113 PHE N N 123.3 0.5 1 1110 316 114 VAL H H 8.84 0.04 1 1111 316 114 VAL HA H 3.19 0.04 1 1112 316 114 VAL HB H 2.17 0.04 1 1113 316 114 VAL HG1 H 1.15 0.04 2 1114 316 114 VAL HG2 H 0.98 0.04 2 1115 316 114 VAL C C 177.4 0.5 1 1116 316 114 VAL CA C 65.9 0.5 1 1117 316 114 VAL CB C 31.8 0.5 1 1118 316 114 VAL CG1 C 22.9 0.5 2 1119 316 114 VAL CG2 C 21.4 0.5 2 1120 316 114 VAL N N 122.6 0.5 1 1121 317 115 ALA H H 7.56 0.04 1 1122 317 115 ALA HA H 4.27 0.04 1 1123 317 115 ALA HB H 1.48 0.04 1 1124 317 115 ALA CA C 52.2 0.5 1 1125 317 115 ALA CB C 19.5 0.5 1 1126 317 115 ALA N N 119.8 0.5 1 1127 318 116 GLY H H 7.61 0.04 1 1128 318 116 GLY HA2 H 3.86 0.04 2 1129 318 116 GLY HA3 H 3.91 0.04 2 1130 318 116 GLY C C 176.0 0.5 1 1131 318 116 GLY CA C 46.3 0.5 1 1132 318 116 GLY N N 108.3 0.5 1 1133 319 117 LYS H H 8.11 0.04 1 1134 319 117 LYS HA H 4.22 0.04 1 1135 319 117 LYS HB2 H 1.98 0.04 2 1136 319 117 LYS HB3 H 1.47 0.04 2 1137 319 117 LYS HG2 H 1.34 0.04 2 1138 319 117 LYS HG3 H 1.30 0.04 2 1139 319 117 LYS HE2 H 2.94 0.04 1 1140 319 117 LYS HE3 H 2.94 0.04 1 1141 319 117 LYS C C 176.1 0.5 1 1142 319 117 LYS CA C 56.1 0.5 1 1143 319 117 LYS CB C 33.5 0.5 1 1144 319 117 LYS CG C 25.2 0.5 1 1145 319 117 LYS N N 117.5 0.5 1 1146 320 118 ILE H H 7.60 0.04 1 1147 320 118 ILE HA H 4.36 0.04 1 1148 320 118 ILE HB H 1.83 0.04 1 1149 320 118 ILE HG12 H 1.21 0.04 2 1150 320 118 ILE HG13 H 0.90 0.04 2 1151 320 118 ILE HG2 H 1.15 0.04 1 1152 320 118 ILE HD1 H 0.62 0.04 1 1153 320 118 ILE C C 175.6 0.5 1 1154 320 118 ILE CA C 60.3 0.5 1 1155 320 118 ILE CB C 39.4 0.5 1 1156 320 118 ILE CG1 C 26.7 0.5 1 1157 320 118 ILE CG2 C 18.3 0.5 1 1158 320 118 ILE CD1 C 13.4 0.5 1 1159 320 118 ILE N N 118.5 0.5 1 1160 321 119 GLU H H 8.61 0.04 1 1161 321 119 GLU HA H 4.72 0.04 1 1162 321 119 GLU HB2 H 2.10 0.04 2 1163 321 119 GLU HB3 H 1.95 0.04 2 1164 321 119 GLU HG2 H 2.37 0.04 2 1165 321 119 GLU HG3 H 2.33 0.04 2 1166 321 119 GLU C C 174.3 0.5 1 1167 321 119 GLU CA C 54.1 0.5 1 1168 321 119 GLU CB C 29.8 0.5 1 1169 321 119 GLU CG C 35.9 0.5 1 1170 321 119 GLU N N 127.9 0.5 1 1171 322 120 PRO HA H 3.90 0.04 1 1172 322 120 PRO HG2 H 1.95 0.04 1 1173 322 120 PRO HG3 H 1.95 0.04 1 1174 322 120 PRO HD2 H 3.91 0.04 2 1175 322 120 PRO HD3 H 3.78 0.04 2 1176 322 120 PRO C C 176.5 0.5 1 1177 322 120 PRO CA C 62.7 0.5 1 1178 322 120 PRO CB C 31.9 0.5 1 1179 322 120 PRO CD C 50.5 0.5 1 1180 323 121 SER H H 8.02 0.04 1 1181 323 121 SER HA H 4.43 0.04 1 1182 323 121 SER HB2 H 3.87 0.04 2 1183 323 121 SER HB3 H 3.79 0.04 2 1184 323 121 SER C C 174.6 0.5 1 1185 323 121 SER CA C 58.6 0.5 1 1186 323 121 SER CB C 63.8 0.5 1 1187 323 121 SER N N 116.3 0.5 1 1188 324 122 ILE H H 8.22 0.04 1 1189 324 122 ILE HA H 4.21 0.04 1 1190 324 122 ILE HB H 1.85 0.04 1 1191 324 122 ILE HG12 H 1.42 0.04 2 1192 324 122 ILE HG13 H 1.16 0.04 2 1193 324 122 ILE HD1 H 0.87 0.04 1 1194 324 122 ILE C C 177.1 0.5 1 1195 324 122 ILE CA C 61.0 0.5 1 1196 324 122 ILE CB C 39.6 0.5 1 1197 324 122 ILE CG1 C 27.0 0.5 1 1198 324 122 ILE CD1 C 12.8 0.5 1 1199 324 122 ILE N N 124.1 0.5 1 1200 325 123 LYS H H 8.25 0.04 1 1201 325 123 LYS HA H 4.32 0.04 1 1202 325 123 LYS HB2 H 1.85 0.04 2 1203 325 123 LYS HB3 H 1.74 0.04 2 1204 325 123 LYS HG2 H 1.23 0.04 1 1205 325 123 LYS HG3 H 1.23 0.04 1 1206 325 123 LYS C C 176.1 0.5 1 1207 325 123 LYS CA C 56.0 0.5 1 1208 325 123 LYS CB C 33.0 0.5 1 1209 325 123 LYS CG C 24.6 0.5 1 1210 325 123 LYS N N 126.1 0.5 1 1211 326 124 SER H H 8.29 0.04 1 1212 326 124 SER HA H 4.44 0.04 1 1213 326 124 SER HB2 H 3.87 0.04 2 1214 326 124 SER HB3 H 3.82 0.04 2 1215 326 124 SER C C 173.9 0.5 1 1216 326 124 SER CA C 57.9 0.5 1 1217 326 124 SER CB C 63.3 0.5 1 1218 326 124 SER N N 119.1 0.5 1 1219 327 125 GLU H H 8.31 0.04 1 1220 327 125 GLU HA H 4.62 0.04 1 1221 327 125 GLU HB3 H 1.83 0.04 2 1222 327 125 GLU C C 174.3 0.5 1 1223 327 125 GLU CA C 54.2 0.5 1 1224 327 125 GLU CB C 29.9 0.5 1 1225 327 125 GLU N N 124.7 0.5 1 1226 328 126 PRO HA H 4.43 0.04 1 1227 328 126 PRO HB2 H 2.22 0.04 2 1228 328 126 PRO HB3 H 1.83 0.04 2 1229 328 126 PRO C C 176.5 0.5 1 1230 328 126 PRO CA C 62.9 0.5 1 1231 328 126 PRO CB C 31.8 0.5 1 1232 329 127 ILE H H 8.18 0.04 1 1233 329 127 ILE HA H 4.41 0.04 1 1234 329 127 ILE HB H 1.85 0.04 1 1235 329 127 ILE C C 174.9 0.5 1 1236 329 127 ILE CA C 58.5 0.5 1 1237 329 127 ILE CB C 38.7 0.5 1 1238 329 127 ILE N N 123.3 0.5 1 1239 330 128 PRO HA H 4.39 0.04 1 1240 330 128 PRO HB2 H 2.27 0.04 2 1241 330 128 PRO HB3 H 1.87 0.04 2 1242 330 128 PRO HG2 H 1.99 0.04 1 1243 330 128 PRO HG3 H 1.99 0.04 1 1244 330 128 PRO HD2 H 3.87 0.04 2 1245 330 128 PRO HD3 H 3.67 0.04 2 1246 330 128 PRO C C 176.8 0.5 1 1247 330 128 PRO CA C 63.2 0.5 1 1248 330 128 PRO CB C 32.2 0.5 1 1249 330 128 PRO CG C 27.4 0.5 1 1250 330 128 PRO CD C 51.1 0.5 1 1251 331 129 GLU H H 8.39 0.04 1 1252 331 129 GLU HA H 4.22 0.04 1 1253 331 129 GLU HB2 H 1.98 0.04 2 1254 331 129 GLU HB3 H 1.90 0.04 2 1255 331 129 GLU C C 176.6 0.5 1 1256 331 129 GLU CA C 56.7 0.5 1 1257 331 129 GLU CB C 30.3 0.5 1 1258 331 129 GLU N N 121.8 0.5 1 1259 332 130 LYS H H 8.22 0.04 1 1260 332 130 LYS HA H 4.44 0.04 1 1261 332 130 LYS HB2 H 2.27 0.04 2 1262 332 130 LYS HB3 H 1.95 0.04 2 1263 332 130 LYS CA C 56.0 0.5 1 1264 332 130 LYS CB C 33.0 0.5 1 1265 332 130 LYS N N 122.6 0.5 1 1266 333 131 GLN H H 8.41 0.04 1 1267 333 131 GLN HA H 4.33 0.04 1 1268 333 131 GLN HB2 H 2.92 0.04 2 1269 333 131 GLN HB3 H 2.32 0.04 2 1270 333 131 GLN HE21 H 6.75 0.04 2 1271 333 131 GLN HE22 H 7.46 0.04 2 1272 333 131 GLN C C 175.8 0.5 1 1273 333 131 GLN CA C 55.5 0.5 1 1274 333 131 GLN CB C 29.6 0.5 1 1275 333 131 GLN N N 122.9 0.5 1 1276 333 131 GLN NE2 N 112.9 0.5 1 1277 334 132 GLU H H 8.46 0.04 1 1278 334 132 GLU HA H 4.33 0.04 1 1279 334 132 GLU HB2 H 2.08 0.04 2 1280 334 132 GLU HB3 H 1.93 0.04 2 1281 334 132 GLU C C 176.3 0.5 1 1282 334 132 GLU CA C 56.4 0.5 1 1283 334 132 GLU CB C 30.7 0.5 1 1284 334 132 GLU N N 123.3 0.5 1 1285 335 133 GLY H H 8.15 0.04 1 1286 335 133 GLY HA2 H 3.76 0.04 2 1287 335 133 GLY HA3 H 4.04 0.04 2 1288 335 133 GLY C C 171.3 0.5 1 1289 335 133 GLY CA C 44.2 0.5 1 1290 335 133 GLY N N 111.2 0.5 1 stop_ save_