data_6972 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignment of the a' domain of thermophilic fungal protein disulfide isomerase ; _BMRB_accession_number 6972 _BMRB_flat_file_name bmr6972.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" 625 "13C chemical shifts" 422 "15N chemical shifts" 115 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-a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PDI-a' $entity-PDI-a stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity-PDI-a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PDI-a' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; GPLGSEGPVTVVVAKNYNEI VLDDTKDVLIEFYAPWCGHC KALAPKYEELGALYAKSEFK DRVVIAKVDATANDVPDEIQ GFPTIKLYPAGAKGQPVTYS GSRTVEDLIKFIAENGKYKA A ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 329 GLY 2 330 PRO 3 331 LEU 4 332 GLY 5 333 SER 6 334 GLU 7 335 GLY 8 336 PRO 9 337 VAL 10 338 THR 11 339 VAL 12 340 VAL 13 341 VAL 14 342 ALA 15 343 LYS 16 344 ASN 17 345 TYR 18 346 ASN 19 347 GLU 20 348 ILE 21 349 VAL 22 350 LEU 23 351 ASP 24 352 ASP 25 353 THR 26 354 LYS 27 355 ASP 28 356 VAL 29 357 LEU 30 358 ILE 31 359 GLU 32 360 PHE 33 361 TYR 34 362 ALA 35 363 PRO 36 364 TRP 37 365 CYS 38 366 GLY 39 367 HIS 40 368 CYS 41 369 LYS 42 370 ALA 43 371 LEU 44 372 ALA 45 373 PRO 46 374 LYS 47 375 TYR 48 376 GLU 49 377 GLU 50 378 LEU 51 379 GLY 52 380 ALA 53 381 LEU 54 382 TYR 55 383 ALA 56 384 LYS 57 385 SER 58 386 GLU 59 387 PHE 60 388 LYS 61 389 ASP 62 390 ARG 63 391 VAL 64 392 VAL 65 393 ILE 66 394 ALA 67 395 LYS 68 396 VAL 69 397 ASP 70 398 ALA 71 399 THR 72 400 ALA 73 401 ASN 74 402 ASP 75 403 VAL 76 404 PRO 77 405 ASP 78 406 GLU 79 407 ILE 80 408 GLN 81 409 GLY 82 410 PHE 83 411 PRO 84 412 THR 85 413 ILE 86 414 LYS 87 415 LEU 88 416 TYR 89 417 PRO 90 418 ALA 91 419 GLY 92 420 ALA 93 421 LYS 94 422 GLY 95 423 GLN 96 424 PRO 97 425 VAL 98 426 THR 99 427 TYR 100 428 SER 101 429 GLY 102 430 SER 103 431 ARG 104 432 THR 105 433 VAL 106 434 GLU 107 435 ASP 108 436 LEU 109 437 ILE 110 438 LYS 111 439 PHE 112 440 ILE 113 441 ALA 114 442 GLU 115 443 ASN 116 444 GLY 117 445 LYS 118 446 TYR 119 447 LYS 120 448 ALA 121 449 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-20 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 2DJJ "Solution Structure Of The A' Domain Of Thermophilic Fungal Protein Disulfide Isomerase" 100.00 121 100.00 100.00 5.91e-81 PDB 2KP1 "Solution Structure Of The A' Domain Of Thermophilic Fungal Protein Disulfide Isomerase" 100.00 121 100.00 100.00 5.91e-81 PDB 3WT1 "Crystal Structure Of The B'-a' Domain Of Thermophilic Fungal Protein Disulfide Isomerase (reduced Form)" 99.17 247 97.50 97.50 2.50e-76 PDB 3WT2 "Crystal Structure Of The B'-a' Domain Of Thermophilic Fungal Protein Disulfide Isomerase (oxidized Form)" 99.17 247 97.50 97.50 2.50e-76 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-a '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-a '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-a 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $citation_1 $citation_1 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 $citation_1 $citation_1 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $citation_1 $citation_1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_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-a' _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 1 334 6 GLU H H 8.53 0.04 1 2 334 6 GLU HA H 4.35 0.04 1 3 334 6 GLU C C 176.2 0.5 1 4 334 6 GLU CA C 56.3 0.5 1 5 334 6 GLU CB C 29.9 0.5 1 6 334 6 GLU CG C 36.9 0.5 1 7 334 6 GLU N N 123.6 0.5 1 8 335 7 GLY H H 8.16 0.04 1 9 335 7 GLY HA2 H 4.12 0.04 1 10 335 7 GLY HA3 H 4.12 0.04 1 11 335 7 GLY C C 172.2 0.5 1 12 335 7 GLY CA C 44.2 0.5 1 13 335 7 GLY N N 111.1 0.5 1 14 336 8 PRO HA H 4.35 0.04 1 15 336 8 PRO HB2 H 2.09 0.04 2 16 336 8 PRO HB3 H 1.75 0.04 2 17 336 8 PRO HG2 H 1.87 0.04 1 18 336 8 PRO HG3 H 1.87 0.04 1 19 336 8 PRO HD2 H 3.67 0.04 2 20 336 8 PRO HD3 H 3.36 0.04 2 21 336 8 PRO C C 175.7 0.5 1 22 336 8 PRO CA C 63.6 0.5 1 23 336 8 PRO CB C 31.2 0.5 1 24 336 8 PRO CD C 49.3 0.5 1 25 337 9 VAL H H 7.69 0.04 1 26 337 9 VAL HA H 4.27 0.04 1 27 337 9 VAL HB H 2.00 0.04 1 28 337 9 VAL HG1 H 0.87 0.04 2 29 337 9 VAL HG2 H 0.79 0.04 2 30 337 9 VAL C C 175.7 0.5 1 31 337 9 VAL CA C 61.1 0.5 1 32 337 9 VAL CB C 31.8 0.5 1 33 337 9 VAL CG1 C 21.0 0.5 2 34 337 9 VAL CG2 C 22.6 0.5 2 35 337 9 VAL N N 119.8 0.5 1 36 338 10 THR H H 9.17 0.04 1 37 338 10 THR HA H 4.08 0.04 1 38 338 10 THR HB H 3.73 0.04 1 39 338 10 THR HG2 H 1.09 0.04 1 40 338 10 THR C C 172.8 0.5 1 41 338 10 THR CA C 63.7 0.5 1 42 338 10 THR CB C 69.2 0.5 1 43 338 10 THR CG2 C 21.6 0.5 1 44 338 10 THR N N 128.1 0.5 1 45 339 11 VAL H H 8.65 0.04 1 46 339 11 VAL HA H 4.08 0.04 1 47 339 11 VAL HB H 1.99 0.04 1 48 339 11 VAL HG1 H 1.01 0.04 2 49 339 11 VAL HG2 H 0.90 0.04 2 50 339 11 VAL C C 174.7 0.5 1 51 339 11 VAL CA C 63.5 0.5 1 52 339 11 VAL CB C 31.5 0.5 1 53 339 11 VAL CG1 C 21.8 0.5 2 54 339 11 VAL CG2 C 20.9 0.5 2 55 339 11 VAL N N 130.2 0.5 1 56 340 12 VAL H H 8.93 0.04 1 57 340 12 VAL HA H 4.50 0.04 1 58 340 12 VAL HB H 1.57 0.04 1 59 340 12 VAL HG1 H 0.80 0.04 2 60 340 12 VAL HG2 H 0.70 0.04 2 61 340 12 VAL C C 173.4 0.5 1 62 340 12 VAL CA C 60.3 0.5 1 63 340 12 VAL CB C 32.7 0.5 1 64 340 12 VAL CG1 C 21.3 0.5 2 65 340 12 VAL CG2 C 23.3 0.5 2 66 340 12 VAL N N 131.7 0.5 1 67 341 13 VAL H H 9.11 0.04 1 68 341 13 VAL HA H 4.36 0.04 1 69 341 13 VAL HB H 2.50 0.04 1 70 341 13 VAL HG1 H 0.90 0.04 1 71 341 13 VAL HG2 H 0.73 0.04 1 72 341 13 VAL C C 175.8 0.5 1 73 341 13 VAL CA C 58.1 0.5 1 74 341 13 VAL CB C 34.6 0.5 1 75 341 13 VAL CG1 C 22.1 0.5 1 76 341 13 VAL CG2 C 18.1 0.5 1 77 341 13 VAL N N 120.1 0.5 1 78 342 14 ALA H H 8.26 0.04 1 79 342 14 ALA HA H 3.98 0.04 1 80 342 14 ALA HB H 1.59 0.04 1 81 342 14 ALA C C 180.6 0.5 1 82 342 14 ALA CA C 56.1 0.5 1 83 342 14 ALA CB C 18.3 0.5 1 84 342 14 ALA N N 123.5 0.5 1 85 343 15 LYS H H 8.17 0.04 1 86 343 15 LYS HA H 4.20 0.04 1 87 343 15 LYS HB2 H 1.87 0.04 2 88 343 15 LYS HB3 H 1.78 0.04 2 89 343 15 LYS HG2 H 1.47 0.04 1 90 343 15 LYS HG3 H 1.47 0.04 1 91 343 15 LYS C C 176.5 0.5 1 92 343 15 LYS CA C 57.9 0.5 1 93 343 15 LYS CB C 32.2 0.5 1 94 343 15 LYS CG C 25.5 0.5 1 95 343 15 LYS N N 113.0 0.5 1 96 344 16 ASN H H 7.44 0.04 1 97 344 16 ASN HA H 5.18 0.04 1 98 344 16 ASN HB2 H 3.28 0.04 2 99 344 16 ASN HB3 H 2.60 0.04 2 100 344 16 ASN HD21 H 7.44 0.04 2 101 344 16 ASN HD22 H 6.47 0.04 2 102 344 16 ASN C C 175.1 0.5 1 103 344 16 ASN CA C 51.3 0.5 1 104 344 16 ASN CB C 38.4 0.5 1 105 344 16 ASN N N 115.8 0.5 1 106 344 16 ASN ND2 N 107.3 0.5 1 107 345 17 TYR H H 7.38 0.04 1 108 345 17 TYR HA H 3.73 0.04 1 109 345 17 TYR HB2 H 3.06 0.04 2 110 345 17 TYR HB3 H 2.84 0.04 2 111 345 17 TYR HD1 H 6.89 0.04 1 112 345 17 TYR HD2 H 6.89 0.04 1 113 345 17 TYR HE1 H 6.62 0.04 1 114 345 17 TYR HE2 H 6.62 0.04 1 115 345 17 TYR C C 176.8 0.5 1 116 345 17 TYR CA C 62.4 0.5 1 117 345 17 TYR CB C 38.6 0.5 1 118 345 17 TYR N N 121.5 0.5 1 119 346 18 ASN H H 8.95 0.04 1 120 346 18 ASN HA H 4.09 0.04 1 121 346 18 ASN HB2 H 2.88 0.04 2 122 346 18 ASN HB3 H 2.77 0.04 2 123 346 18 ASN HD21 H 7.45 0.04 2 124 346 18 ASN HD22 H 6.66 0.04 2 125 346 18 ASN C C 177.1 0.5 1 126 346 18 ASN CA C 56.0 0.5 1 127 346 18 ASN CB C 36.5 0.5 1 128 346 18 ASN N N 118.7 0.5 1 129 346 18 ASN ND2 N 111.1 0.5 1 130 347 19 GLU H H 7.92 0.04 1 131 347 19 GLU HA H 3.85 0.04 1 132 347 19 GLU HB2 H 2.10 0.04 2 133 347 19 GLU HB3 H 1.96 0.04 2 134 347 19 GLU HG2 H 2.23 0.04 1 135 347 19 GLU HG3 H 2.23 0.04 1 136 347 19 GLU C C 176.6 0.5 1 137 347 19 GLU CA C 58.1 0.5 1 138 347 19 GLU CB C 29.5 0.5 1 139 347 19 GLU CG C 37.0 0.5 1 140 347 19 GLU N N 119.6 0.5 1 141 348 20 ILE H H 7.68 0.04 1 142 348 20 ILE HA H 4.09 0.04 1 143 348 20 ILE HB H 1.52 0.04 1 144 348 20 ILE HG12 H 1.43 0.04 2 145 348 20 ILE HG13 H 1.27 0.04 2 146 348 20 ILE HG2 H 0.55 0.04 1 147 348 20 ILE HD1 H 0.69 0.04 1 148 348 20 ILE C C 176.6 0.5 1 149 348 20 ILE CA C 61.4 0.5 1 150 348 20 ILE CB C 37.9 0.5 1 151 348 20 ILE CG1 C 27.5 0.5 1 152 348 20 ILE CG2 C 16.3 0.5 1 153 348 20 ILE CD1 C 11.1 0.5 1 154 348 20 ILE N N 116.5 0.5 1 155 349 21 VAL H H 8.35 0.04 1 156 349 21 VAL HA H 3.18 0.04 1 157 349 21 VAL HB H 0.94 0.04 1 158 349 21 VAL HG1 H 0.15 0.04 2 159 349 21 VAL HG2 H -0.12 0.04 2 160 349 21 VAL C C 177.2 0.5 1 161 349 21 VAL CA C 65.6 0.5 1 162 349 21 VAL CB C 30.6 0.5 1 163 349 21 VAL CG1 C 23.3 0.5 2 164 349 21 VAL CG2 C 20.5 0.5 2 165 349 21 VAL N N 118.0 0.5 1 166 350 22 LEU H H 6.78 0.04 1 167 350 22 LEU HA H 4.09 0.04 1 168 350 22 LEU HB2 H 2.12 0.04 2 169 350 22 LEU HB3 H 1.65 0.04 2 170 350 22 LEU HG H 1.44 0.04 1 171 350 22 LEU HD1 H 1.40 0.04 1 172 350 22 LEU HD2 H 1.40 0.04 1 173 350 22 LEU C C 174.7 0.5 1 174 350 22 LEU CA C 53.0 0.5 1 175 350 22 LEU CB C 38.0 0.5 1 176 350 22 LEU CG C 26.8 0.5 1 177 350 22 LEU CD1 C 25.0 0.5 1 178 350 22 LEU CD2 C 25.0 0.5 1 179 350 22 LEU N N 115.9 0.5 1 180 351 23 ASP H H 6.17 0.04 1 181 351 23 ASP HA H 4.37 0.04 1 182 351 23 ASP HB2 H 2.83 0.04 2 183 351 23 ASP HB3 H 2.68 0.04 2 184 351 23 ASP C C 177.1 0.5 1 185 351 23 ASP CA C 53.4 0.5 1 186 351 23 ASP CB C 40.0 0.5 1 187 351 23 ASP N N 117.8 0.5 1 188 352 24 ASP H H 8.88 0.04 1 189 352 24 ASP HA H 4.72 0.04 1 190 352 24 ASP HB2 H 2.67 0.04 1 191 352 24 ASP HB3 H 2.67 0.04 1 192 352 24 ASP C C 176.1 0.5 1 193 352 24 ASP CA C 55.7 0.5 1 194 352 24 ASP CB C 41.7 0.5 1 195 352 24 ASP N N 130.9 0.5 1 196 353 25 THR H H 8.55 0.04 1 197 353 25 THR HA H 4.45 0.04 1 198 353 25 THR HB H 4.40 0.04 1 199 353 25 THR HG2 H 1.25 0.04 1 200 353 25 THR C C 175.6 0.5 1 201 353 25 THR CA C 61.8 0.5 1 202 353 25 THR CB C 69.4 0.5 1 203 353 25 THR CG2 C 21.4 0.5 1 204 353 25 THR N N 108.0 0.5 1 205 354 26 LYS H H 7.74 0.04 1 206 354 26 LYS HA H 5.18 0.04 1 207 354 26 LYS HB2 H 1.34 0.04 1 208 354 26 LYS HB3 H 1.34 0.04 1 209 354 26 LYS HE2 H 3.18 0.04 1 210 354 26 LYS HE3 H 3.18 0.04 1 211 354 26 LYS C C 176.2 0.5 1 212 354 26 LYS CA C 54.3 0.5 1 213 354 26 LYS CB C 35.8 0.5 1 214 354 26 LYS N N 122.2 0.5 1 215 355 27 ASP H H 8.85 0.04 1 216 355 27 ASP HA H 4.94 0.04 1 217 355 27 ASP HB2 H 2.87 0.04 2 218 355 27 ASP HB3 H 2.25 0.04 2 219 355 27 ASP C C 174.7 0.5 1 220 355 27 ASP CA C 54.3 0.5 1 221 355 27 ASP CB C 42.2 0.5 1 222 355 27 ASP N N 125.4 0.5 1 223 356 28 VAL H H 7.62 0.04 1 224 356 28 VAL HA H 4.77 0.04 1 225 356 28 VAL HB H 2.08 0.04 1 226 356 28 VAL HG1 H 0.96 0.04 2 227 356 28 VAL HG2 H 0.64 0.04 2 228 356 28 VAL C C 173.5 0.5 1 229 356 28 VAL CA C 60.5 0.5 1 230 356 28 VAL CB C 33.6 0.5 1 231 356 28 VAL CG1 C 19.4 0.5 2 232 356 28 VAL CG2 C 19.9 0.5 2 233 356 28 VAL N N 123.1 0.5 1 234 357 29 LEU H H 9.25 0.04 1 235 357 29 LEU HA H 5.16 0.04 1 236 357 29 LEU HB2 H 2.22 0.04 2 237 357 29 LEU HB3 H 0.89 0.04 2 238 357 29 LEU HG H 1.79 0.04 1 239 357 29 LEU HD1 H 0.96 0.04 1 240 357 29 LEU HD2 H 0.96 0.04 1 241 357 29 LEU C C 173.1 0.5 1 242 357 29 LEU CA C 52.9 0.5 1 243 357 29 LEU CB C 43.9 0.5 1 244 357 29 LEU N N 133.7 0.5 1 245 358 30 ILE H H 9.73 0.04 1 246 358 30 ILE HA H 5.00 0.04 1 247 358 30 ILE HB H 1.25 0.04 1 248 358 30 ILE HG12 H 0.54 0.04 2 249 358 30 ILE HG13 H 0.28 0.04 2 250 358 30 ILE HG2 H 1.13 0.04 1 251 358 30 ILE HD1 H 0.37 0.04 1 252 358 30 ILE C C 171.0 0.5 1 253 358 30 ILE CA C 56.5 0.5 1 254 358 30 ILE CB C 42.3 0.5 1 255 358 30 ILE CG1 C 28.1 0.5 1 256 358 30 ILE CG2 C 16.0 0.5 1 257 358 30 ILE CD1 C 14.9 0.5 1 258 358 30 ILE N N 126.0 0.5 1 259 359 31 GLU H H 7.95 0.04 1 260 359 31 GLU HA H 4.92 0.04 1 261 359 31 GLU HB2 H 1.88 0.04 1 262 359 31 GLU HB3 H 1.88 0.04 1 263 359 31 GLU C C 173.7 0.5 1 264 359 31 GLU CA C 53.0 0.5 1 265 359 31 GLU CB C 28.5 0.5 1 266 359 31 GLU CG C 32.0 0.5 1 267 359 31 GLU N N 128.4 0.5 1 268 360 32 PHE H H 9.88 0.04 1 269 360 32 PHE HA H 5.27 0.04 1 270 360 32 PHE HB2 H 3.33 0.04 1 271 360 32 PHE HB3 H 3.33 0.04 1 272 360 32 PHE HD1 H 7.21 0.04 1 273 360 32 PHE HD2 H 7.21 0.04 1 274 360 32 PHE C C 174.8 0.5 1 275 360 32 PHE CA C 55.6 0.5 1 276 360 32 PHE CB C 39.1 0.5 1 277 360 32 PHE N N 129.6 0.5 1 278 361 33 TYR H H 8.83 0.04 1 279 361 33 TYR HA H 5.37 0.04 1 280 361 33 TYR HB2 H 2.85 0.04 2 281 361 33 TYR HB3 H 2.48 0.04 2 282 361 33 TYR HD1 H 6.52 0.04 1 283 361 33 TYR HD2 H 6.52 0.04 1 284 361 33 TYR HE1 H 6.39 0.04 1 285 361 33 TYR HE2 H 6.39 0.04 1 286 361 33 TYR C C 170.0 0.5 1 287 361 33 TYR CA C 54.5 0.5 1 288 361 33 TYR CB C 42.1 0.5 1 289 361 33 TYR N N 121.9 0.5 1 290 362 34 ALA H H 6.97 0.04 1 291 362 34 ALA HA H 4.25 0.04 1 292 362 34 ALA HB H -0.76 0.04 1 293 362 34 ALA C C 176.6 0.5 1 294 362 34 ALA CA C 47.0 0.5 1 295 362 34 ALA CB C 19.0 0.5 1 296 362 34 ALA N N 120.7 0.5 1 297 363 35 PRO HA H 4.25 0.04 1 298 363 35 PRO HB2 H 2.34 0.04 2 299 363 35 PRO HB3 H 2.02 0.04 2 300 363 35 PRO HG2 H 2.05 0.04 1 301 363 35 PRO HG3 H 2.05 0.04 1 302 363 35 PRO HD2 H 3.43 0.04 2 303 363 35 PRO HD3 H 3.16 0.04 2 304 363 35 PRO C C 175.3 0.5 1 305 363 35 PRO CA C 63.9 0.5 1 306 363 35 PRO CB C 31.3 0.5 1 307 363 35 PRO CG C 27.0 0.5 1 308 363 35 PRO CD C 50.8 0.5 1 309 364 36 TRP H H 5.92 0.04 1 310 364 36 TRP HA H 4.60 0.04 1 311 364 36 TRP HB2 H 3.58 0.04 2 312 364 36 TRP HB3 H 3.22 0.04 2 313 364 36 TRP HE1 H 10.32 0.04 1 314 364 36 TRP C C 175.6 0.5 1 315 364 36 TRP CA C 53.4 0.5 1 316 364 36 TRP CB C 28.6 0.5 1 317 364 36 TRP N N 111.1 0.5 1 318 364 36 TRP NE1 N 131.4 0.5 1 319 365 37 CYS H H 6.60 0.04 1 320 365 37 CYS HA H 4.42 0.04 1 321 365 37 CYS HB2 H 2.66 0.04 2 322 365 37 CYS HB3 H 2.30 0.04 2 323 365 37 CYS CA C 59.5 0.5 1 324 365 37 CYS CB C 29.2 0.5 1 325 365 37 CYS N N 126.8 0.5 1 326 366 38 GLY H H 9.11 0.04 1 327 366 38 GLY HA2 H 4.05 0.04 2 328 366 38 GLY HA3 H 3.83 0.04 2 329 366 38 GLY CA C 47.3 0.5 1 330 366 38 GLY N N 120.1 0.5 1 331 367 39 HIS HA H 4.68 0.04 1 332 367 39 HIS HB2 H 3.53 0.04 2 333 367 39 HIS HB3 H 3.09 0.04 2 334 367 39 HIS HE1 H 8.01 0.04 1 335 367 39 HIS C C 179.7 0.5 1 336 367 39 HIS CA C 58.5 0.5 1 337 367 39 HIS CB C 29.9 0.5 1 338 367 39 HIS CE1 C 138.5 0.5 1 339 368 40 CYS H H 9.80 0.04 1 340 368 40 CYS HA H 3.97 0.04 1 341 368 40 CYS HB2 H 3.44 0.04 2 342 368 40 CYS HB3 H 2.67 0.04 2 343 368 40 CYS C C 178.1 0.5 1 344 368 40 CYS CA C 63.9 0.5 1 345 368 40 CYS CB C 28.2 0.5 1 346 368 40 CYS N N 128.7 0.5 1 347 369 41 LYS H H 8.62 0.04 1 348 369 41 LYS HA H 3.93 0.04 1 349 369 41 LYS HB2 H 1.85 0.04 1 350 369 41 LYS HB3 H 1.85 0.04 1 351 369 41 LYS HG2 H 1.55 0.04 2 352 369 41 LYS HG3 H 1.38 0.04 2 353 369 41 LYS HE2 H 2.94 0.04 1 354 369 41 LYS HE3 H 2.94 0.04 1 355 369 41 LYS C C 178.4 0.5 1 356 369 41 LYS CA C 59.6 0.5 1 357 369 41 LYS CB C 31.9 0.5 1 358 369 41 LYS CG C 24.8 0.5 1 359 369 41 LYS N N 124.0 0.5 1 360 370 42 ALA H H 7.59 0.04 1 361 370 42 ALA HA H 4.17 0.04 1 362 370 42 ALA HB H 1.55 0.04 1 363 370 42 ALA C C 178.9 0.5 1 364 370 42 ALA CA C 54.1 0.5 1 365 370 42 ALA CB C 17.9 0.5 1 366 370 42 ALA N N 121.0 0.5 1 367 371 43 LEU H H 7.35 0.04 1 368 371 43 LEU HA H 4.33 0.04 1 369 371 43 LEU HB2 H 1.78 0.04 2 370 371 43 LEU HB3 H 1.59 0.04 2 371 371 43 LEU HG H 0.84 0.04 1 372 371 43 LEU HD1 H 0.99 0.04 2 373 371 43 LEU HD2 H 0.77 0.04 2 374 371 43 LEU C C 177.2 0.5 1 375 371 43 LEU CA C 55.0 0.5 1 376 371 43 LEU CB C 42.5 0.5 1 377 371 43 LEU CG C 26.5 0.5 1 378 371 43 LEU N N 117.2 0.5 1 379 372 44 ALA H H 7.35 0.04 1 380 372 44 ALA HA H 4.14 0.04 1 381 372 44 ALA HB H 1.43 0.04 1 382 372 44 ALA CA C 57.0 0.5 1 383 372 44 ALA CB C 15.1 0.5 1 384 372 44 ALA N N 122.0 0.5 1 385 373 45 PRO HA H 4.40 0.04 1 386 373 45 PRO HB2 H 2.34 0.04 2 387 373 45 PRO HB3 H 1.88 0.04 2 388 373 45 PRO HG2 H 2.07 0.04 1 389 373 45 PRO HG3 H 2.07 0.04 1 390 373 45 PRO HD2 H 3.83 0.04 2 391 373 45 PRO HD3 H 3.71 0.04 2 392 373 45 PRO C C 179.9 0.5 1 393 373 45 PRO CA C 65.5 0.5 1 394 373 45 PRO CB C 30.4 0.5 1 395 373 45 PRO CG C 28.0 0.5 1 396 373 45 PRO CD C 49.7 0.5 1 397 374 46 LYS H H 7.12 0.04 1 398 374 46 LYS HA H 3.83 0.04 1 399 374 46 LYS HB2 H 2.13 0.04 2 400 374 46 LYS HB3 H 1.72 0.04 2 401 374 46 LYS HG2 H 1.66 0.04 2 402 374 46 LYS HG3 H 1.61 0.04 2 403 374 46 LYS HD2 H 1.63 0.04 1 404 374 46 LYS HD3 H 1.63 0.04 1 405 374 46 LYS HE2 H 3.09 0.04 1 406 374 46 LYS C C 176.9 0.5 1 407 374 46 LYS CA C 57.6 0.5 1 408 374 46 LYS CB C 31.5 0.5 1 409 374 46 LYS CG C 25.3 0.5 1 410 374 46 LYS N N 119.0 0.5 1 411 375 47 TYR H H 8.41 0.04 1 412 375 47 TYR HA H 4.17 0.04 1 413 375 47 TYR HB2 H 3.05 0.04 2 414 375 47 TYR HB3 H 2.56 0.04 2 415 375 47 TYR HD1 H 6.62 0.04 1 416 375 47 TYR HD2 H 6.62 0.04 1 417 375 47 TYR HE1 H 6.30 0.04 1 418 375 47 TYR HE2 H 6.30 0.04 1 419 375 47 TYR C C 177.0 0.5 1 420 375 47 TYR CA C 62.0 0.5 1 421 375 47 TYR CB C 38.5 0.5 1 422 375 47 TYR N N 124.1 0.5 1 423 376 48 GLU H H 7.91 0.04 1 424 376 48 GLU HA H 3.83 0.04 1 425 376 48 GLU HB2 H 2.03 0.04 1 426 376 48 GLU HB3 H 2.03 0.04 1 427 376 48 GLU HG2 H 2.25 0.04 1 428 376 48 GLU HG3 H 2.25 0.04 1 429 376 48 GLU C C 178.5 0.5 1 430 376 48 GLU CA C 58.9 0.5 1 431 376 48 GLU CB C 28.4 0.5 1 432 376 48 GLU CG C 37.1 0.5 1 433 376 48 GLU N N 116.6 0.5 1 434 377 49 GLU H H 7.43 0.04 1 435 377 49 GLU HA H 3.96 0.04 1 436 377 49 GLU HB2 H 2.23 0.04 2 437 377 49 GLU HB3 H 2.16 0.04 2 438 377 49 GLU HG2 H 2.42 0.04 1 439 377 49 GLU HG3 H 2.42 0.04 1 440 377 49 GLU C C 178.4 0.5 1 441 377 49 GLU CA C 59.1 0.5 1 442 377 49 GLU CB C 28.7 0.5 1 443 377 49 GLU CG C 36.7 0.5 1 444 377 49 GLU N N 121.9 0.5 1 445 378 50 LEU H H 7.95 0.04 1 446 378 50 LEU HA H 3.95 0.04 1 447 378 50 LEU HB2 H 2.08 0.04 2 448 378 50 LEU HB3 H 1.31 0.04 2 449 378 50 LEU HD1 H 1.02 0.04 2 450 378 50 LEU HD2 H 0.63 0.04 2 451 378 50 LEU C C 178.1 0.5 1 452 378 50 LEU CA C 57.5 0.5 1 453 378 50 LEU CB C 41.8 0.5 1 454 378 50 LEU CG C 26.4 0.5 1 455 378 50 LEU N N 121.9 0.5 1 456 379 51 GLY H H 8.06 0.04 1 457 379 51 GLY HA2 H 3.67 0.04 2 458 379 51 GLY HA3 H 3.41 0.04 2 459 379 51 GLY C C 175.7 0.5 1 460 379 51 GLY CA C 47.0 0.5 1 461 379 51 GLY N N 105.6 0.5 1 462 380 52 ALA H H 8.45 0.04 1 463 380 52 ALA HA H 3.98 0.04 1 464 380 52 ALA HB H 1.47 0.04 1 465 380 52 ALA C C 179.5 0.5 1 466 380 52 ALA CA C 54.6 0.5 1 467 380 52 ALA CB C 17.8 0.5 1 468 380 52 ALA N N 126.2 0.5 1 469 381 53 LEU H H 8.14 0.04 1 470 381 53 LEU HA H 3.94 0.04 1 471 381 53 LEU HB2 H 1.81 0.04 2 472 381 53 LEU HB3 H 1.47 0.04 2 473 381 53 LEU HG H 1.64 0.04 1 474 381 53 LEU HD1 H 0.72 0.04 2 475 381 53 LEU HD2 H 0.65 0.04 2 476 381 53 LEU C C 180.0 0.5 1 477 381 53 LEU CA C 57.7 0.5 1 478 381 53 LEU CB C 41.0 0.5 1 479 381 53 LEU CG C 26.4 0.5 1 480 381 53 LEU N N 120.5 0.5 1 481 382 54 TYR H H 7.76 0.04 1 482 382 54 TYR HA H 3.98 0.04 1 483 382 54 TYR HB2 H 2.93 0.04 2 484 382 54 TYR HB3 H 2.65 0.04 2 485 382 54 TYR HD1 H 6.97 0.04 1 486 382 54 TYR HD2 H 6.97 0.04 1 487 382 54 TYR HE1 H 6.42 0.04 1 488 382 54 TYR HE2 H 6.42 0.04 1 489 382 54 TYR C C 179.1 0.5 1 490 382 54 TYR CA C 63.3 0.5 1 491 382 54 TYR CB C 37.6 0.5 1 492 382 54 TYR N N 117.9 0.5 1 493 383 55 ALA H H 8.14 0.04 1 494 383 55 ALA HA H 4.31 0.04 1 495 383 55 ALA HB H 1.54 0.04 1 496 383 55 ALA C C 177.6 0.5 1 497 383 55 ALA CA C 54.1 0.5 1 498 383 55 ALA CB C 17.9 0.5 1 499 383 55 ALA N N 122.7 0.5 1 500 384 56 LYS H H 7.09 0.04 1 501 384 56 LYS HA H 4.54 0.04 1 502 384 56 LYS HB2 H 1.91 0.04 2 503 384 56 LYS HB3 H 1.83 0.04 2 504 384 56 LYS HG2 H 1.57 0.04 2 505 384 56 LYS HG3 H 1.50 0.04 2 506 384 56 LYS HE2 H 2.94 0.04 1 507 384 56 LYS HE3 H 2.94 0.04 1 508 384 56 LYS C C 175.7 0.5 1 509 384 56 LYS CA C 54.7 0.5 1 510 384 56 LYS CB C 32.4 0.5 1 511 384 56 LYS CG C 24.0 0.5 1 512 384 56 LYS N N 115.0 0.5 1 513 385 57 SER H H 7.59 0.04 1 514 385 57 SER HA H 4.58 0.04 1 515 385 57 SER HB2 H 4.19 0.04 1 516 385 57 SER HB3 H 4.19 0.04 1 517 385 57 SER C C 175.3 0.5 1 518 385 57 SER CA C 58.0 0.5 1 519 385 57 SER CB C 66.2 0.5 1 520 385 57 SER N N 118.4 0.5 1 521 386 58 GLU H H 9.23 0.04 1 522 386 58 GLU HA H 4.17 0.04 1 523 386 58 GLU HB2 H 1.66 0.04 1 524 386 58 GLU HB3 H 1.66 0.04 1 525 386 58 GLU HG2 H 2.18 0.04 1 526 386 58 GLU HG3 H 2.18 0.04 1 527 386 58 GLU C C 176.0 0.5 1 528 386 58 GLU CA C 57.2 0.5 1 529 386 58 GLU CB C 28.5 0.5 1 530 386 58 GLU CG C 36.1 0.5 1 531 386 58 GLU N N 120.7 0.5 1 532 387 59 PHE H H 8.23 0.04 1 533 387 59 PHE HA H 4.53 0.04 1 534 387 59 PHE HB2 H 3.48 0.04 2 535 387 59 PHE HB3 H 2.83 0.04 2 536 387 59 PHE HD1 H 7.02 0.04 1 537 387 59 PHE HD2 H 7.02 0.04 1 538 387 59 PHE HE1 H 7.45 0.04 1 539 387 59 PHE HE2 H 7.45 0.04 1 540 387 59 PHE HZ H 7.39 0.04 1 541 387 59 PHE C C 175.5 0.5 1 542 387 59 PHE CA C 57.2 0.5 1 543 387 59 PHE CB C 39.0 0.5 1 544 387 59 PHE N N 118.4 0.5 1 545 388 60 LYS H H 7.36 0.04 1 546 388 60 LYS HA H 4.33 0.04 1 547 388 60 LYS HB2 H 2.17 0.04 2 548 388 60 LYS HB3 H 2.04 0.04 2 549 388 60 LYS HG2 H 1.44 0.04 2 550 388 60 LYS HG3 H 1.33 0.04 2 551 388 60 LYS HE2 H 3.01 0.04 1 552 388 60 LYS HE3 H 3.01 0.04 1 553 388 60 LYS C C 175.4 0.5 1 554 388 60 LYS CA C 58.6 0.5 1 555 388 60 LYS CB C 31.4 0.5 1 556 388 60 LYS CG C 22.7 0.5 1 557 388 60 LYS N N 121.7 0.5 1 558 389 61 ASP H H 8.46 0.04 1 559 389 61 ASP HA H 4.63 0.04 1 560 389 61 ASP HB2 H 2.66 0.04 1 561 389 61 ASP HB3 H 2.66 0.04 1 562 389 61 ASP C C 175.6 0.5 1 563 389 61 ASP CA C 53.7 0.5 1 564 389 61 ASP CB C 40.2 0.5 1 565 389 61 ASP N N 117.9 0.5 1 566 390 62 ARG H H 7.92 0.04 1 567 390 62 ARG HA H 4.31 0.04 1 568 390 62 ARG HB2 H 1.57 0.04 2 569 390 62 ARG HB3 H 1.44 0.04 2 570 390 62 ARG HG2 H 1.20 0.04 2 571 390 62 ARG HG3 H 1.15 0.04 1 572 390 62 ARG HD2 H 3.27 0.04 1 573 390 62 ARG HD3 H 3.27 0.04 1 574 390 62 ARG C C 173.0 0.5 1 575 390 62 ARG CA C 56.1 0.5 1 576 390 62 ARG CB C 33.6 0.5 1 577 390 62 ARG CG C 26.3 0.5 1 578 390 62 ARG N N 119.7 0.5 1 579 391 63 VAL H H 7.36 0.04 1 580 391 63 VAL HA H 5.08 0.04 1 581 391 63 VAL HB H 1.55 0.04 1 582 391 63 VAL HG1 H 0.80 0.04 2 583 391 63 VAL HG2 H 0.13 0.04 2 584 391 63 VAL C C 174.4 0.5 1 585 391 63 VAL CA C 60.0 0.5 1 586 391 63 VAL CB C 34.5 0.5 1 587 391 63 VAL CG1 C 21.2 0.5 2 588 391 63 VAL CG2 C 20.0 0.5 2 589 391 63 VAL N N 120.0 0.5 1 590 392 64 VAL H H 8.58 0.04 1 591 392 64 VAL HA H 4.12 0.04 1 592 392 64 VAL HB H 1.79 0.04 1 593 392 64 VAL HG1 H 0.84 0.04 2 594 392 64 VAL HG2 H 0.77 0.04 2 595 392 64 VAL C C 172.6 0.5 1 596 392 64 VAL CA C 60.2 0.5 1 597 392 64 VAL CB C 34.5 0.5 1 598 392 64 VAL CG1 C 21.2 0.5 2 599 392 64 VAL CG2 C 20.1 0.5 2 600 392 64 VAL N N 128.1 0.5 1 601 393 65 ILE H H 8.56 0.04 1 602 393 65 ILE HA H 4.46 0.04 1 603 393 65 ILE HB H 2.15 0.04 1 604 393 65 ILE HG12 H 1.50 0.04 2 605 393 65 ILE HG13 H 0.98 0.04 2 606 393 65 ILE HG2 H 0.35 0.04 1 607 393 65 ILE HD1 H 0.29 0.04 1 608 393 65 ILE C C 174.0 0.5 1 609 393 65 ILE CA C 57.9 0.5 1 610 393 65 ILE CB C 34.5 0.5 1 611 393 65 ILE CG1 C 26.5 0.5 1 612 393 65 ILE CG2 C 17.7 0.5 1 613 393 65 ILE CD1 C 9.7 0.5 1 614 393 65 ILE N N 129.0 0.5 1 615 394 66 ALA H H 9.49 0.04 1 616 394 66 ALA HA H 5.89 0.04 1 617 394 66 ALA HB H 1.09 0.04 1 618 394 66 ALA C C 176.8 0.5 1 619 394 66 ALA CA C 49.8 0.5 1 620 394 66 ALA CB C 23.1 0.5 1 621 394 66 ALA N N 128.3 0.5 1 622 395 67 LYS H H 8.98 0.04 1 623 395 67 LYS HA H 5.54 0.04 1 624 395 67 LYS HB2 H 1.89 0.04 2 625 395 67 LYS HB3 H 1.63 0.04 2 626 395 67 LYS HE2 H 2.67 0.04 1 627 395 67 LYS HE3 H 2.67 0.04 1 628 395 67 LYS C C 171.5 0.5 1 629 395 67 LYS CA C 54.1 0.5 1 630 395 67 LYS CB C 36.4 0.5 1 631 395 67 LYS N N 121.0 0.5 1 632 396 68 VAL H H 9.00 0.04 1 633 396 68 VAL HA H 4.79 0.04 1 634 396 68 VAL HB H 1.73 0.04 1 635 396 68 VAL HG1 H 0.75 0.04 1 636 396 68 VAL HG2 H 0.79 0.04 1 637 396 68 VAL C C 171.3 0.5 1 638 396 68 VAL CA C 58.1 0.5 1 639 396 68 VAL CB C 35.1 0.5 1 640 396 68 VAL CG1 C 21.9 0.5 2 641 396 68 VAL CG2 C 21.6 0.5 2 642 396 68 VAL N N 118.1 0.5 1 643 397 69 ASP H H 8.58 0.04 1 644 397 69 ASP HA H 3.37 0.04 1 645 397 69 ASP HB2 H 2.46 0.04 2 646 397 69 ASP HB3 H 2.25 0.04 2 647 397 69 ASP C C 177.0 0.5 1 648 397 69 ASP CA C 51.2 0.5 1 649 397 69 ASP CB C 38.1 0.5 1 650 397 69 ASP N N 126.9 0.5 1 651 398 70 ALA H H 8.47 0.04 1 652 398 70 ALA HA H 4.60 0.04 1 653 398 70 ALA HB H 1.76 0.04 1 654 398 70 ALA C C 176.0 0.5 1 655 398 70 ALA CA C 52.2 0.5 1 656 398 70 ALA CB C 19.0 0.5 1 657 398 70 ALA N N 132.3 0.5 1 658 399 71 THR H H 8.73 0.04 1 659 399 71 THR HA H 4.56 0.04 1 660 399 71 THR HB H 4.45 0.04 1 661 399 71 THR HG2 H 1.10 0.04 1 662 399 71 THR C C 174.7 0.5 1 663 399 71 THR CA C 62.0 0.5 1 664 399 71 THR CB C 68.5 0.5 1 665 399 71 THR CG2 C 22.8 0.5 1 666 399 71 THR N N 110.5 0.5 1 667 400 72 ALA H H 6.74 0.04 1 668 400 72 ALA HA H 4.62 0.04 1 669 400 72 ALA HB H 1.26 0.04 1 670 400 72 ALA C C 175.6 0.5 1 671 400 72 ALA CA C 50.5 0.5 1 672 400 72 ALA CB C 21.3 0.5 1 673 400 72 ALA N N 124.1 0.5 1 674 401 73 ASN H H 7.13 0.04 1 675 401 73 ASN HA H 4.92 0.04 1 676 401 73 ASN HB2 H 2.49 0.04 2 677 401 73 ASN HB3 H 1.96 0.04 2 678 401 73 ASN HD21 H 8.32 0.04 2 679 401 73 ASN HD22 H 7.44 0.04 2 680 401 73 ASN C C 172.1 0.5 1 681 401 73 ASN CA C 51.9 0.5 1 682 401 73 ASN CB C 42.7 0.5 1 683 401 73 ASN N N 116.0 0.5 1 684 401 73 ASN ND2 N 119.2 0.5 1 685 402 74 ASP H H 8.56 0.04 1 686 402 74 ASP HA H 4.67 0.04 1 687 402 74 ASP HB2 H 2.58 0.04 2 688 402 74 ASP HB3 H 2.47 0.04 2 689 402 74 ASP C C 174.7 0.5 1 690 402 74 ASP CA C 53.6 0.5 1 691 402 74 ASP CB C 39.7 0.5 1 692 402 74 ASP N N 124.4 0.5 1 693 403 75 VAL H H 7.91 0.04 1 694 403 75 VAL HA H 4.42 0.04 1 695 403 75 VAL HB H 2.09 0.04 1 696 403 75 VAL HG1 H 1.06 0.04 2 697 403 75 VAL HG2 H 0.86 0.04 2 698 403 75 VAL C C 173.8 0.5 1 699 403 75 VAL CA C 57.0 0.5 1 700 403 75 VAL CB C 32.0 0.5 1 701 403 75 VAL CG1 C 17.4 0.5 2 702 403 75 VAL CG2 C 22.1 0.5 2 703 403 75 VAL N N 117.2 0.5 1 704 404 76 PRO HA H 4.17 0.04 1 705 404 76 PRO HB2 H 2.08 0.04 2 706 404 76 PRO HB3 H 1.79 0.04 2 707 404 76 PRO HG2 H 1.73 0.04 1 708 404 76 PRO HG3 H 1.73 0.04 1 709 404 76 PRO HD2 H 3.02 0.04 2 710 404 76 PRO HD3 H 2.42 0.04 2 711 404 76 PRO C C 176.7 0.5 1 712 404 76 PRO CA C 63.3 0.5 1 713 404 76 PRO CB C 30.6 0.5 1 714 404 76 PRO CG C 27.1 0.5 1 715 404 76 PRO CD C 49.0 0.5 1 716 405 77 ASP H H 7.49 0.04 1 717 405 77 ASP HA H 4.13 0.04 1 718 405 77 ASP HB2 H 1.74 0.04 2 719 405 77 ASP HB3 H 1.59 0.04 2 720 405 77 ASP C C 173.7 0.5 1 721 405 77 ASP CA C 53.8 0.5 1 722 405 77 ASP CB C 42.5 0.5 1 723 405 77 ASP N N 117.3 0.5 1 724 406 78 GLU H H 8.37 0.04 1 725 406 78 GLU HA H 4.22 0.04 1 726 406 78 GLU HB2 H 1.83 0.04 1 727 406 78 GLU HB3 H 1.83 0.04 1 728 406 78 GLU HG2 H 2.15 0.04 2 729 406 78 GLU HG3 H 1.99 0.04 2 730 406 78 GLU C C 175.3 0.5 1 731 406 78 GLU CA C 55.2 0.5 1 732 406 78 GLU CB C 29.0 0.5 1 733 406 78 GLU CG C 35.8 0.5 1 734 406 78 GLU N N 123.0 0.5 1 735 407 79 ILE H H 8.29 0.04 1 736 407 79 ILE HA H 4.04 0.04 1 737 407 79 ILE HB H 1.73 0.04 1 738 407 79 ILE HG12 H 0.87 0.04 2 739 407 79 ILE HG13 H 0.77 0.04 2 740 407 79 ILE HG2 H 0.27 0.04 1 741 407 79 ILE HD1 H -0.00 0.04 1 742 407 79 ILE C C 175.1 0.5 1 743 407 79 ILE CA C 58.3 0.5 1 744 407 79 ILE CB C 37.0 0.5 1 745 407 79 ILE CG1 C 25.7 0.5 1 746 407 79 ILE CG2 C 17.6 0.5 1 747 407 79 ILE CD1 C 10.2 0.5 1 748 407 79 ILE N N 127.4 0.5 1 749 408 80 GLN H H 8.57 0.04 1 750 408 80 GLN HA H 4.31 0.04 1 751 408 80 GLN HB2 H 2.05 0.04 1 752 408 80 GLN HB3 H 2.05 0.04 1 753 408 80 GLN HG2 H 2.19 0.04 1 754 408 80 GLN HG3 H 2.19 0.04 1 755 408 80 GLN HE21 H 7.36 0.04 2 756 408 80 GLN HE22 H 6.62 0.04 2 757 408 80 GLN C C 174.7 0.5 1 758 408 80 GLN CA C 55.1 0.5 1 759 408 80 GLN CB C 29.0 0.5 1 760 408 80 GLN N N 125.9 0.5 1 761 408 80 GLN NE2 N 112.7 0.5 1 762 409 81 GLY H H 7.00 0.04 1 763 409 81 GLY HA2 H 3.78 0.04 2 764 409 81 GLY HA3 H 3.59 0.04 2 765 409 81 GLY C C 170.2 0.5 1 766 409 81 GLY CA C 43.5 0.5 1 767 409 81 GLY N N 108.4 0.5 1 768 410 82 PHE H H 8.40 0.04 1 769 410 82 PHE HA H 5.04 0.04 1 770 410 82 PHE HB2 H 2.99 0.04 2 771 410 82 PHE HB3 H 2.82 0.04 2 772 410 82 PHE HD1 H 7.09 0.04 1 773 410 82 PHE HD2 H 7.09 0.04 1 774 410 82 PHE C C 173.3 0.5 1 775 410 82 PHE CA C 54.0 0.5 1 776 410 82 PHE CB C 41.5 0.5 1 777 410 82 PHE N N 117.9 0.5 1 778 411 83 PRO HA H 5.25 0.04 1 779 411 83 PRO HB2 H 2.89 0.04 2 780 411 83 PRO HB3 H 1.74 0.04 2 781 411 83 PRO HG2 H 1.85 0.04 1 782 411 83 PRO HG3 H 1.85 0.04 1 783 411 83 PRO HD2 H 3.59 0.04 1 784 411 83 PRO HD3 H 3.59 0.04 1 785 411 83 PRO C C 177.2 0.5 1 786 411 83 PRO CA C 62.7 0.5 1 787 411 83 PRO CB C 33.7 0.5 1 788 412 84 THR H H 8.56 0.04 1 789 412 84 THR HA H 4.67 0.04 1 790 412 84 THR HB H 4.05 0.04 1 791 412 84 THR HG2 H 1.24 0.04 1 792 412 84 THR C C 172.0 0.5 1 793 412 84 THR CA C 62.7 0.5 1 794 412 84 THR CB C 71.5 0.5 1 795 412 84 THR CG2 C 20.6 0.5 1 796 412 84 THR N N 117.6 0.5 1 797 413 85 ILE H H 9.80 0.04 1 798 413 85 ILE HA H 5.32 0.04 1 799 413 85 ILE HB H 1.67 0.04 1 800 413 85 ILE HG12 H 1.62 0.04 2 801 413 85 ILE HG13 H 0.80 0.04 2 802 413 85 ILE HG2 H 0.75 0.04 1 803 413 85 ILE HD1 H 0.79 0.04 1 804 413 85 ILE C C 173.9 0.5 1 805 413 85 ILE CA C 60.0 0.5 1 806 413 85 ILE CB C 40.6 0.5 1 807 413 85 ILE CG1 C 28.0 0.5 1 808 413 85 ILE CG2 C 17.6 0.5 1 809 413 85 ILE CD1 C 13.5 0.5 1 810 413 85 ILE N N 131.1 0.5 1 811 414 86 LYS H H 9.23 0.04 1 812 414 86 LYS HA H 5.61 0.04 1 813 414 86 LYS HB2 H 1.77 0.04 2 814 414 86 LYS HB3 H 1.66 0.04 2 815 414 86 LYS C C 173.5 0.5 1 816 414 86 LYS CA C 54.0 0.5 1 817 414 86 LYS CB C 37.8 0.5 1 818 414 86 LYS N N 125.1 0.5 1 819 415 87 LEU H H 9.46 0.04 1 820 415 87 LEU HA H 5.53 0.04 1 821 415 87 LEU HB2 H 1.66 0.04 2 822 415 87 LEU HB3 H 1.39 0.04 2 823 415 87 LEU HG H 0.36 0.04 1 824 415 87 LEU HD1 H 1.02 0.04 2 825 415 87 LEU HD2 H 0.65 0.04 2 826 415 87 LEU C C 174.8 0.5 1 827 415 87 LEU CA C 52.5 0.5 1 828 415 87 LEU CB C 45.7 0.5 1 829 415 87 LEU CG C 27.4 0.5 1 830 415 87 LEU CD2 C 23.6 0.5 1 831 415 87 LEU N N 122.9 0.5 1 832 416 88 TYR H H 9.89 0.04 1 833 416 88 TYR HA H 4.74 0.04 1 834 416 88 TYR HB2 H 2.84 0.04 2 835 416 88 TYR HB3 H 2.78 0.04 2 836 416 88 TYR HD1 H 7.00 0.04 1 837 416 88 TYR HD2 H 7.00 0.04 1 838 416 88 TYR HE1 H 6.80 0.04 1 839 416 88 TYR HE2 H 6.80 0.04 1 840 416 88 TYR CA C 52.7 0.5 1 841 416 88 TYR CB C 39.1 0.5 1 842 416 88 TYR N N 129.5 0.5 1 843 417 89 PRO HA H 4.66 0.04 1 844 417 89 PRO HB2 H 2.29 0.04 2 845 417 89 PRO HB3 H 1.83 0.04 2 846 417 89 PRO HG2 H 1.60 0.04 1 847 417 89 PRO HG3 H 1.60 0.04 1 848 417 89 PRO HD2 H 4.37 0.04 2 849 417 89 PRO HD3 H 3.58 0.04 2 850 417 89 PRO C C 175.7 0.5 1 851 417 89 PRO CA C 61.6 0.5 1 852 417 89 PRO CB C 31.6 0.5 1 853 417 89 PRO CD C 51.7 0.5 1 854 418 90 ALA H H 9.45 0.04 1 855 418 90 ALA HA H 3.77 0.04 1 856 418 90 ALA HB H 0.99 0.04 1 857 418 90 ALA C C 177.3 0.5 1 858 418 90 ALA CA C 53.8 0.5 1 859 418 90 ALA CB C 18.1 0.5 1 860 418 90 ALA N N 129.4 0.5 1 861 419 91 GLY H H 8.49 0.04 1 862 419 91 GLY HA2 H 3.96 0.04 1 863 419 91 GLY HA3 H 3.96 0.04 1 864 419 91 GLY C C 174.1 0.5 1 865 419 91 GLY CA C 45.9 0.5 1 866 419 91 GLY N N 112.6 0.5 1 867 420 92 ALA H H 7.82 0.04 1 868 420 92 ALA HA H 4.80 0.04 1 869 420 92 ALA HB H 1.16 0.04 1 870 420 92 ALA C C 176.8 0.5 1 871 420 92 ALA CA C 50.6 0.5 1 872 420 92 ALA CB C 17.7 0.5 1 873 420 92 ALA N N 126.1 0.5 1 874 421 93 LYS H H 9.01 0.04 1 875 421 93 LYS HA H 4.05 0.04 1 876 421 93 LYS HB2 H 2.08 0.04 2 877 421 93 LYS HB3 H 2.01 0.04 2 878 421 93 LYS HE2 H 3.18 0.04 1 879 421 93 LYS HE3 H 3.18 0.04 1 880 421 93 LYS C C 177.3 0.5 1 881 421 93 LYS CA C 56.1 0.5 1 882 421 93 LYS CB C 30.5 0.5 1 883 421 93 LYS CG C 25.3 0.5 1 884 421 93 LYS CD C 31.7 0.5 1 885 421 93 LYS N N 118.2 0.5 1 886 422 94 GLY H H 8.44 0.04 1 887 422 94 GLY HA2 H 4.22 0.04 2 888 422 94 GLY HA3 H 3.69 0.04 2 889 422 94 GLY C C 173.5 0.5 1 890 422 94 GLY CA C 44.5 0.5 1 891 422 94 GLY N N 104.4 0.5 1 892 423 95 GLN H H 7.59 0.04 1 893 423 95 GLN HA H 4.77 0.04 1 894 423 95 GLN HB2 H 1.84 0.04 1 895 423 95 GLN HB3 H 1.84 0.04 1 896 423 95 GLN HG2 H 2.23 0.04 1 897 423 95 GLN HG3 H 2.23 0.04 1 898 423 95 GLN HE21 H 7.40 0.04 2 899 423 95 GLN HE22 H 6.73 0.04 2 900 423 95 GLN C C 170.8 0.5 1 901 423 95 GLN CA C 52.6 0.5 1 902 423 95 GLN CB C 29.3 0.5 1 903 423 95 GLN N N 120.5 0.5 1 904 423 95 GLN NE2 N 112.7 0.5 1 905 424 96 PRO HA H 4.53 0.04 1 906 424 96 PRO HB2 H 0.95 0.04 2 907 424 96 PRO HB3 H 0.53 0.04 2 908 424 96 PRO HG2 H 1.72 0.04 1 909 424 96 PRO HG3 H 1.72 0.04 1 910 424 96 PRO HD2 H 3.43 0.04 2 911 424 96 PRO HD3 H 3.28 0.04 2 912 424 96 PRO C C 176.9 0.5 1 913 424 96 PRO CA C 62.0 0.5 1 914 424 96 PRO CB C 30.7 0.5 1 915 424 96 PRO CG C 26.5 0.5 1 916 424 96 PRO CD C 49.3 0.5 1 917 425 97 VAL H H 8.69 0.04 1 918 425 97 VAL HA H 4.38 0.04 1 919 425 97 VAL HB H 1.91 0.04 1 920 425 97 VAL HG1 H 1.04 0.04 2 921 425 97 VAL HG2 H 0.93 0.04 2 922 425 97 VAL C C 176.1 0.5 1 923 425 97 VAL CA C 60.3 0.5 1 924 425 97 VAL CB C 33.8 0.5 1 925 425 97 VAL CG1 C 22.1 0.5 2 926 425 97 VAL CG2 C 20.2 0.5 2 927 425 97 VAL N N 121.4 0.5 1 928 426 98 THR H H 9.24 0.04 1 929 426 98 THR HA H 4.63 0.04 1 930 426 98 THR HB H 4.03 0.04 1 931 426 98 THR HG2 H 1.05 0.04 1 932 426 98 THR C C 173.1 0.5 1 933 426 98 THR CA C 63.2 0.5 1 934 426 98 THR CB C 68.5 0.5 1 935 426 98 THR N N 126.5 0.5 1 936 427 99 TYR H H 8.91 0.04 1 937 427 99 TYR HA H 3.72 0.04 1 938 427 99 TYR HB2 H 2.50 0.04 2 939 427 99 TYR HB3 H 1.92 0.04 2 940 427 99 TYR HD1 H 7.10 0.04 1 941 427 99 TYR HD2 H 7.10 0.04 1 942 427 99 TYR C C 174.9 0.5 1 943 427 99 TYR CA C 58.1 0.5 1 944 427 99 TYR CB C 38.5 0.5 1 945 427 99 TYR N N 129.9 0.5 1 946 428 100 SER H H 8.00 0.04 1 947 428 100 SER HA H 4.37 0.04 1 948 428 100 SER HB2 H 3.69 0.04 2 949 428 100 SER HB3 H 3.55 0.04 2 950 428 100 SER C C 172.9 0.5 1 951 428 100 SER CA C 56.2 0.5 1 952 428 100 SER CB C 63.7 0.5 1 953 428 100 SER N N 123.6 0.5 1 954 429 101 GLY H H 5.42 0.04 1 955 429 101 GLY HA2 H 4.04 0.04 2 956 429 101 GLY HA3 H 3.73 0.04 2 957 429 101 GLY C C 173.4 0.5 1 958 429 101 GLY CA C 44.4 0.5 1 959 429 101 GLY N N 108.8 0.5 1 960 430 102 SER H H 7.87 0.04 1 961 430 102 SER HA H 4.17 0.04 1 962 430 102 SER HB2 H 3.96 0.04 2 963 430 102 SER HB3 H 3.84 0.04 2 964 430 102 SER CA C 59.0 0.5 1 965 430 102 SER CB C 63.2 0.5 1 966 430 102 SER N N 115.3 0.5 1 967 431 103 ARG H H 9.51 0.04 1 968 431 103 ARG HA H 4.63 0.04 1 969 431 103 ARG HB2 H 2.31 0.04 2 970 431 103 ARG HB3 H 2.03 0.04 2 971 431 103 ARG C C 173.8 0.5 1 972 431 103 ARG CA C 56.9 0.5 1 973 431 103 ARG N N 119.2 0.5 1 974 432 104 THR H H 7.23 0.04 1 975 432 104 THR HA H 4.48 0.04 1 976 432 104 THR HB H 4.63 0.04 1 977 432 104 THR HG2 H 1.22 0.04 1 978 432 104 THR C C 174.3 0.5 1 979 432 104 THR CA C 59.0 0.5 1 980 432 104 THR CB C 70.2 0.5 1 981 432 104 THR N N 108.7 0.5 1 982 433 105 VAL H H 8.79 0.04 1 983 433 105 VAL HA H 3.41 0.04 1 984 433 105 VAL HB H 1.96 0.04 1 985 433 105 VAL HG1 H 1.10 0.04 2 986 433 105 VAL HG2 H 0.85 0.04 2 987 433 105 VAL C C 177.1 0.5 1 988 433 105 VAL CA C 67.5 0.5 1 989 433 105 VAL CB C 31.1 0.5 1 990 433 105 VAL CG1 C 23.7 0.5 2 991 433 105 VAL CG2 C 21.1 0.5 2 992 433 105 VAL N N 122.9 0.5 1 993 434 106 GLU H H 8.86 0.04 1 994 434 106 GLU HA H 3.90 0.04 1 995 434 106 GLU HB2 H 2.01 0.04 2 996 434 106 GLU HB3 H 1.96 0.04 2 997 434 106 GLU HG2 H 2.37 0.04 2 998 434 106 GLU HG3 H 2.26 0.04 2 999 434 106 GLU C C 178.5 0.5 1 1000 434 106 GLU CA C 59.8 0.5 1 1001 434 106 GLU CB C 28.4 0.5 1 1002 434 106 GLU CG C 37.2 0.5 1 1003 434 106 GLU N N 117.0 0.5 1 1004 435 107 ASP H H 7.90 0.04 1 1005 435 107 ASP HA H 4.53 0.04 1 1006 435 107 ASP HB2 H 2.68 0.04 1 1007 435 107 ASP HB3 H 2.68 0.04 1 1008 435 107 ASP C C 178.3 0.5 1 1009 435 107 ASP CA C 57.0 0.5 1 1010 435 107 ASP CB C 42.3 0.5 1 1011 435 107 ASP N N 121.2 0.5 1 1012 436 108 LEU H H 8.05 0.04 1 1013 436 108 LEU HA H 3.97 0.04 1 1014 436 108 LEU HB2 H 2.04 0.04 2 1015 436 108 LEU HB3 H 1.17 0.04 2 1016 436 108 LEU HG H 1.45 0.04 1 1017 436 108 LEU HD1 H 0.60 0.04 2 1018 436 108 LEU HD2 H 0.00 0.04 2 1019 436 108 LEU C C 178.2 0.5 1 1020 436 108 LEU CA C 58.0 0.5 1 1021 436 108 LEU CB C 42.0 0.5 1 1022 436 108 LEU CG C 27.4 0.5 1 1023 436 108 LEU CD1 C 24.3 0.5 2 1024 436 108 LEU CD2 C 22.6 0.5 2 1025 436 108 LEU N N 122.9 0.5 1 1026 437 109 ILE H H 8.30 0.04 1 1027 437 109 ILE HA H 3.96 0.04 1 1028 437 109 ILE HB H 1.77 0.04 1 1029 437 109 ILE HG12 H 1.85 0.04 2 1030 437 109 ILE HG13 H 0.95 0.04 2 1031 437 109 ILE HG2 H 0.95 0.04 1 1032 437 109 ILE HD1 H 0.75 0.04 1 1033 437 109 ILE C C 177.5 0.5 1 1034 437 109 ILE CA C 65.0 0.5 1 1035 437 109 ILE CB C 38.3 0.5 1 1036 437 109 ILE CG1 C 28.6 0.5 1 1037 437 109 ILE CG2 C 16.4 0.5 1 1038 437 109 ILE CD1 C 14.5 0.5 1 1039 437 109 ILE N N 121.2 0.5 1 1040 438 110 LYS H H 7.40 0.04 1 1041 438 110 LYS HA H 3.93 0.04 1 1042 438 110 LYS HB2 H 2.02 0.04 2 1043 438 110 LYS HB3 H 1.91 0.04 2 1044 438 110 LYS HG2 H 1.40 0.04 1 1045 438 110 LYS HG3 H 1.40 0.04 1 1046 438 110 LYS HD2 H 1.76 0.04 1 1047 438 110 LYS HD3 H 1.76 0.04 1 1048 438 110 LYS HE2 H 3.03 0.04 1 1049 438 110 LYS HE3 H 3.03 0.04 1 1050 438 110 LYS C C 177.5 0.5 1 1051 438 110 LYS CA C 59.2 0.5 1 1052 438 110 LYS CB C 31.9 0.5 1 1053 438 110 LYS N N 119.4 0.5 1 1054 439 111 PHE H H 8.09 0.04 1 1055 439 111 PHE HA H 4.45 0.04 1 1056 439 111 PHE HB2 H 3.62 0.04 2 1057 439 111 PHE HB3 H 3.48 0.04 2 1058 439 111 PHE HD1 H 6.45 0.04 1 1059 439 111 PHE HD2 H 6.45 0.04 1 1060 439 111 PHE C C 178.3 0.5 1 1061 439 111 PHE CA C 60.5 0.5 1 1062 439 111 PHE CB C 39.5 0.5 1 1063 439 111 PHE N N 120.2 0.5 1 1064 440 112 ILE H H 8.28 0.04 1 1065 440 112 ILE HA H 3.21 0.04 1 1066 440 112 ILE HB H 2.16 0.04 1 1067 440 112 ILE HG12 H 2.12 0.04 2 1068 440 112 ILE HG13 H 0.66 0.04 2 1069 440 112 ILE HG2 H 0.66 0.04 1 1070 440 112 ILE HD1 H 0.68 0.04 1 1071 440 112 ILE C C 178.7 0.5 1 1072 440 112 ILE CA C 65.1 0.5 1 1073 440 112 ILE CB C 38.0 0.5 1 1074 440 112 ILE CG1 C 29.8 0.5 1 1075 440 112 ILE CG2 C 17.1 0.5 1 1076 440 112 ILE CD1 C 14.9 0.5 1 1077 440 112 ILE N N 122.9 0.5 1 1078 441 113 ALA H H 8.76 0.04 1 1079 441 113 ALA HA H 3.76 0.04 1 1080 441 113 ALA HB H 1.29 0.04 1 1081 441 113 ALA C C 179.4 0.5 1 1082 441 113 ALA CA C 54.6 0.5 1 1083 441 113 ALA CB C 17.9 0.5 1 1084 441 113 ALA N N 124.5 0.5 1 1085 442 114 GLU H H 8.37 0.04 1 1086 442 114 GLU HA H 4.08 0.04 1 1087 442 114 GLU HB2 H 2.02 0.04 2 1088 442 114 GLU HB3 H 1.90 0.04 2 1089 442 114 GLU HG2 H 2.49 0.04 2 1090 442 114 GLU HG3 H 2.16 0.04 2 1091 442 114 GLU C C 177.8 0.5 1 1092 442 114 GLU CA C 57.4 0.5 1 1093 442 114 GLU CB C 29.9 0.5 1 1094 442 114 GLU CG C 36.5 0.5 1 1095 442 114 GLU N N 114.3 0.5 1 1096 443 115 ASN H H 7.20 0.04 1 1097 443 115 ASN HA H 4.74 0.04 1 1098 443 115 ASN HB2 H 2.17 0.04 2 1099 443 115 ASN HB3 H 1.88 0.04 2 1100 443 115 ASN HD21 H 7.51 0.04 2 1101 443 115 ASN HD22 H 7.26 0.04 2 1102 443 115 ASN C C 174.1 0.5 1 1103 443 115 ASN CA C 53.2 0.5 1 1104 443 115 ASN CB C 40.9 0.5 1 1105 443 115 ASN N N 113.5 0.5 1 1106 443 115 ASN ND2 N 120.5 0.5 1 1107 444 116 GLY H H 7.79 0.04 1 1108 444 116 GLY HA2 H 3.97 0.04 2 1109 444 116 GLY HA3 H 3.65 0.04 2 1110 444 116 GLY C C 172.7 0.5 1 1111 444 116 GLY CA C 43.4 0.5 1 1112 444 116 GLY N N 108.9 0.5 1 1113 445 117 LYS H H 10.50 0.04 1 1114 445 117 LYS HA H 3.87 0.04 1 1115 445 117 LYS HB2 H 2.06 0.04 2 1116 445 117 LYS HB3 H 1.01 0.04 2 1117 445 117 LYS HG2 H 1.55 0.04 1 1118 445 117 LYS HG3 H 1.55 0.04 1 1119 445 117 LYS C C 179.3 0.5 1 1120 445 117 LYS CA C 58.5 0.5 1 1121 445 117 LYS CB C 32.9 0.5 1 1122 445 117 LYS CG C 25.6 0.5 1 1123 445 117 LYS N N 126.1 0.5 1 1124 446 118 TYR H H 8.64 0.04 1 1125 446 118 TYR HA H 4.24 0.04 1 1126 446 118 TYR HB2 H 3.16 0.04 2 1127 446 118 TYR HB3 H 2.53 0.04 2 1128 446 118 TYR HD1 H 7.27 0.04 1 1129 446 118 TYR HD2 H 7.27 0.04 1 1130 446 118 TYR HE1 H 6.85 0.04 1 1131 446 118 TYR HE2 H 6.85 0.04 1 1132 446 118 TYR C C 174.0 0.5 1 1133 446 118 TYR CA C 59.0 0.5 1 1134 446 118 TYR CB C 36.9 0.5 1 1135 446 118 TYR N N 116.0 0.5 1 1136 447 119 LYS H H 7.50 0.04 1 1137 447 119 LYS HA H 4.35 0.04 1 1138 447 119 LYS HB2 H 1.90 0.04 2 1139 447 119 LYS HB3 H 1.78 0.04 2 1140 447 119 LYS HG2 H 1.32 0.04 1 1141 447 119 LYS HG3 H 1.32 0.04 1 1142 447 119 LYS HD2 H 1.63 0.04 1 1143 447 119 LYS HD3 H 1.63 0.04 1 1144 447 119 LYS HE2 H 3.02 0.04 1 1145 447 119 LYS HE3 H 3.02 0.04 1 1146 447 119 LYS C C 176.3 0.5 1 1147 447 119 LYS CA C 55.3 0.5 1 1148 447 119 LYS CB C 29.0 0.5 1 1149 447 119 LYS N N 119.9 0.5 1 1150 448 120 ALA H H 8.05 0.04 1 1151 448 120 ALA HA H 3.03 0.04 1 1152 448 120 ALA HB H 0.79 0.04 1 1153 448 120 ALA C C 174.1 0.5 1 1154 448 120 ALA CA C 52.0 0.5 1 1155 448 120 ALA CB C 20.1 0.5 1 1156 448 120 ALA N N 123.7 0.5 1 1157 449 121 ALA H H 7.28 0.04 1 1158 449 121 ALA HA H 3.93 0.04 1 1159 449 121 ALA HB H 1.19 0.04 1 1160 449 121 ALA CA C 53.0 0.5 1 1161 449 121 ALA CB C 20.7 0.5 1 1162 449 121 ALA N N 131.5 0.5 1 stop_ save_