data_17005 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Three-dimensional structure of a truncated phosphoribosylanthranilate isomerase (residues 255-384) from Escherichia coli ; _BMRB_accession_number 17005 _BMRB_flat_file_name bmr17005.str _Entry_type original _Submission_date 2010-06-17 _Accession_date 2010-06-17 _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 Setiyaputra Surya . . 2 Mackay Joel P. . 3 Patrick Wayne M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 674 "13C chemical shifts" 503 "15N chemical shifts" 137 "coupling constants" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-31 original author . stop_ _Original_release_date 2011-05-31 save_ ############################# # Citation for this entry # ############################# save_Entry_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The structure of a truncated phosphoribosylanthranilate isomerase suggests a unified model for evolution of the ()8 barrel fold.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21354426 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Setiyaputra Surya . . 2 Mackay Joel P. . 3 Patrick Wayne M. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 408 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 291 _Page_last 303 _Year 2011 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_Reference_1 _Saveframe_category citation _Citation_full . _Citation_title 'In vitro selection and characterization of a stable subdomain of phosphoribosylanthranilate isomerase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16008567 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wayne Patrick M. . 2 Jonathan Blackburn M. . stop_ _Journal_abbreviation 'FEBS J.' _Journal_name_full 'The FEBS journal' _Journal_volume 272 _Journal_issue 14 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 3684 _Page_last 3697 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name trPRAI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label trPRAI $trPRAI stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_trPRAI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common trPRAI _Molecular_mass 14308.270 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 134 _Mol_residue_sequence ; MGENKVCGLTRGQDAKAAYD AGAIYGGLIFVATSPRCVNV EQAQEVMAAAPLQYVGVFRN HDIADVVDKAKVLSLAAVQL HGNEEQLYIDTLREALPAHV AIWKALSVGETLPAREFQHV DKYVLDNGQGGAGS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 255 GLY 3 256 GLU 4 257 ASN 5 258 LYS 6 259 VAL 7 260 CYS 8 261 GLY 9 262 LEU 10 263 THR 11 264 ARG 12 265 GLY 13 266 GLN 14 267 ASP 15 268 ALA 16 269 LYS 17 270 ALA 18 271 ALA 19 272 TYR 20 273 ASP 21 274 ALA 22 275 GLY 23 276 ALA 24 277 ILE 25 278 TYR 26 279 GLY 27 280 GLY 28 281 LEU 29 282 ILE 30 283 PHE 31 284 VAL 32 285 ALA 33 286 THR 34 287 SER 35 288 PRO 36 289 ARG 37 290 CYS 38 291 VAL 39 292 ASN 40 293 VAL 41 294 GLU 42 295 GLN 43 296 ALA 44 297 GLN 45 298 GLU 46 299 VAL 47 300 MET 48 301 ALA 49 302 ALA 50 303 ALA 51 304 PRO 52 305 LEU 53 306 GLN 54 307 TYR 55 308 VAL 56 309 GLY 57 310 VAL 58 311 PHE 59 312 ARG 60 313 ASN 61 314 HIS 62 315 ASP 63 316 ILE 64 317 ALA 65 318 ASP 66 319 VAL 67 320 VAL 68 321 ASP 69 322 LYS 70 323 ALA 71 324 LYS 72 325 VAL 73 326 LEU 74 327 SER 75 328 LEU 76 329 ALA 77 330 ALA 78 331 VAL 79 332 GLN 80 333 LEU 81 334 HIS 82 335 GLY 83 336 ASN 84 337 GLU 85 338 GLU 86 339 GLN 87 340 LEU 88 341 TYR 89 342 ILE 90 343 ASP 91 344 THR 92 345 LEU 93 346 ARG 94 347 GLU 95 348 ALA 96 349 LEU 97 350 PRO 98 351 ALA 99 352 HIS 100 353 VAL 101 354 ALA 102 355 ILE 103 356 TRP 104 357 LYS 105 358 ALA 106 359 LEU 107 360 SER 108 361 VAL 109 362 GLY 110 363 GLU 111 364 THR 112 365 LEU 113 366 PRO 114 367 ALA 115 368 ARG 116 369 GLU 117 370 PHE 118 371 GLN 119 372 HIS 120 373 VAL 121 374 ASP 122 375 LYS 123 376 TYR 124 377 VAL 125 378 LEU 126 379 ASP 127 380 ASN 128 381 GLY 129 382 GLN 130 383 GLY 131 384 GLY 132 . ALA 133 . GLY 134 . SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 1PII "Three-Dimensional Structure Of The Bifunctional Enzyme Phosphoribosylanthranilate Isomerase: Indoleglycerolphosphate Synthase F" 99.25 452 98.50 100.00 1.32e-86 PDB 2KZH "Three-Dimensional Structure Of A Truncated Phosphoribosylanthranilate Isomerase (Residues 255-384) From Escherichia Coli" 100.00 140 100.00 100.00 1.15e-91 DBJ BAA14794 "fused indole-3-glycerolphosphate synthetase and N-(5-phosphoribosyl)anthranilate isomerase [Escherichia coli str. K12 substr. W" 99.25 452 98.50 100.00 1.32e-86 DBJ BAG66423 "fused indole-3-glycerolphosphate synthetase/N-(5-phosphoribosyl)anthranilate isomerase [Escherichia coli O111:H-]" 99.25 452 96.99 99.25 3.88e-85 DBJ BAG76835 "anthranilate isomerase [Escherichia coli SE11]" 99.25 452 98.50 100.00 1.16e-86 DBJ BAI25111 "fused indole-3-glycerolphosphate synthetase/N-(5-phosphoribosyl) anthranilate isomerase [Escherichia coli O26:H11 str. 11368]" 99.25 452 98.50 100.00 9.74e-87 DBJ BAI30254 "fused indole-3-glycerolphosphate synthetase/N-(5-phosphoribosyl) anthranilate isomerase [Escherichia coli O103:H2 str. 12009]" 99.25 452 96.99 99.25 3.88e-85 EMBL CAA23664 "unnamed protein product [Escherichia coli]" 99.25 452 97.74 99.25 5.23e-86 EMBL CAQ31763 "phosphoribosylanthranilate isomerase / indole-3-glycerol phosphate synthase [Escherichia coli BL21(DE3)]" 99.25 452 98.50 100.00 1.16e-86 EMBL CAQ98141 "fused indole-3-glycerolphosphate synthetase ; N-(5-phosphoribosyl)anthranilate isomerase [Escherichia coli IAI1]" 99.25 452 96.99 99.25 3.88e-85 EMBL CAU97277 "fused indole-3-glycerolphosphate synthetase ; N-(5-phosphoribosyl)anthranilate isomerase [Escherichia coli 55989]" 99.25 452 98.50 100.00 1.16e-86 EMBL CBJ00867 "tryptophan biosynthesis protein [includes: indole-3-glycero phosphate synthase; N-(5'-phospho ribosyl)anthranilate isomerase] [" 99.25 452 98.50 100.00 1.16e-86 GB AAA57299 "anthranilate isomerase [Escherichia coli]" 99.25 452 97.74 99.25 5.23e-86 GB AAA65138 "anthranilate isomerase [Escherichia coli]" 99.25 452 98.50 100.00 1.33e-86 GB AAA65144 "anthranilate isomerase [Escherichia coli]" 99.25 452 98.50 100.00 1.21e-86 GB AAA65150 "anthranilate isomerase [Escherichia coli]" 99.25 452 98.50 100.00 1.37e-86 GB AAA65156 "anthranilate isomerase [Escherichia coli]" 99.25 452 98.50 100.00 1.14e-86 REF NP_415778 "indole-3-glycerolphosphate synthetase and N-(5-phosphoribosyl)anthranilate isomerase [Escherichia coli str. K-12 substr. MG1655" 99.25 453 98.50 100.00 1.40e-86 REF NP_707171 "bifunctional indole-3-glycerol phosphate synthase/phosphoribosylanthranilate isomerase [Shigella flexneri 2a str. 301]" 99.25 453 97.74 100.00 4.11e-86 REF WP_000983871 "bifunctional indole-3-glycerol phosphate synthase/phosphoribosylanthranilate isomerase [Escherichia coli]" 99.25 453 98.50 100.00 1.40e-86 REF WP_000983893 "bifunctional indole-3-glycerol phosphate synthase/phosphoribosylanthranilate isomerase [Shigella flexneri]" 99.25 453 97.74 100.00 4.11e-86 REF WP_001195309 "bifunctional indole-3-glycerol phosphate synthase/phosphoribosylanthranilate isomerase, partial [Escherichia coli]" 99.25 452 97.74 99.25 1.89e-85 SP P00909 "RecName: Full=Tryptophan biosynthesis protein TrpCF; Includes: RecName: Full=Indole-3-glycerol phosphate synthase; Short=IGPS; " 99.25 453 98.50 100.00 1.40e-86 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $trPRAI 'E. coli' 562 Eubacteria . Escherichia coli 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 _Details $trPRAI 'recombinant technology' . Escherichia coli BL21 pWP107 'See reference 1' 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 $trPRAI 0.8 mM 'natural abundance' HEPES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' DSS 0.1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $trPRAI . mM .6 1 '[U-99% 15N]' HEPES 20 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' DSS 0.1 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $trPRAI . mM .6 .8 '[U-98% 13C; U-98% 15N]' HEPES 20 mM . . 'natural abundance' 'sodium chloride' 100 mM . . 'natural abundance' DTT 1 mM . . 'natural abundance' DSS 0.1 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $trPRAI 0.7 mM '[U-98% 13C; U-98% 15N]' HEPES 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' DSS 0.1 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'automated NOE peak assignments' 'NOE peaks calibration' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version TALOS+ loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'prediction of protein backbone torsion angles from NMR chemical shifts' stop_ _Details ; TALOS+: A hybrid method for predicting protein backbone torsion angles from NMR chemical shifts Yang Shen, Frank Delaglio, Gabriel Cornilescu, and Ad Bax J. Biomol. NMR, 44(2009):213-223 ; save_ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' 'water refinement' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.5.3 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_3 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_3 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_4 save_ save_3D_1H-13C_NOESY_AROMATIC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY AROMATIC' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_HNHA_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_3 save_ save_3D_1H-15N_TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details 'Exported into XEASY format using SPARKY' loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '3D HNHA' stop_ loop_ _Sample_label $sample_2 $sample_4 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name trPRAI _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 1 1 MET C C 178.324 0.000 1 2 2 2 GLY H H 8.637 0.007 1 3 2 2 GLY HA2 H 4.035 0.007 2 4 2 2 GLY HA3 H 4.035 0.007 2 5 2 2 GLY C C 174.748 0.000 1 6 2 2 GLY CA C 45.335 0.002 1 7 2 2 GLY N N 110.713 0.036 1 8 3 3 GLU H H 8.661 0.015 1 9 3 3 GLU HA H 4.401 0.016 1 10 3 3 GLU HB2 H 1.439 0.004 2 11 3 3 GLU HB3 H 2.139 0.005 2 12 3 3 GLU HG2 H 2.276 0.002 2 13 3 3 GLU HG3 H 2.276 0.002 2 14 3 3 GLU C C 176.091 0.014 1 15 3 3 GLU CA C 56.559 0.258 1 16 3 3 GLU CB C 30.807 0.011 1 17 3 3 GLU CG C 36.803 0.043 1 18 3 3 GLU N N 120.705 0.030 1 19 4 4 ASN H H 8.031 0.016 1 20 4 4 ASN HA H 4.290 0.026 1 21 4 4 ASN C C 174.804 0.023 1 22 4 4 ASN CA C 53.609 0.034 1 23 4 4 ASN CB C 38.880 0.022 1 24 4 4 ASN N N 114.365 0.055 1 25 5 5 LYS H H 8.288 0.009 1 26 5 5 LYS HA H 4.314 0.000 1 27 5 5 LYS HB2 H 1.734 0.016 2 28 5 5 LYS HB3 H 1.895 0.003 2 29 5 5 LYS HD2 H 1.651 0.001 2 30 5 5 LYS HD3 H 1.651 0.001 2 31 5 5 LYS HG2 H 1.358 0.011 2 32 5 5 LYS HG3 H 1.358 0.011 2 33 5 5 LYS C C 175.718 0.001 1 34 5 5 LYS CA C 55.654 0.088 1 35 5 5 LYS CB C 34.283 0.033 1 36 5 5 LYS CD C 29.457 0.065 1 37 5 5 LYS CG C 24.492 0.057 1 38 5 5 LYS N N 121.757 0.121 1 39 6 6 VAL H H 8.277 0.011 1 40 6 6 VAL HA H 4.260 0.028 1 41 6 6 VAL HB H 2.027 0.001 1 42 6 6 VAL HG1 H 0.989 0.036 1 43 6 6 VAL HG2 H 0.989 0.036 1 44 6 6 VAL C C 175.097 0.000 1 45 6 6 VAL CA C 61.959 0.011 1 46 6 6 VAL CB C 33.131 0.000 1 47 6 6 VAL CG2 C 21.302 0.000 2 48 6 6 VAL N N 122.633 0.121 1 49 7 7 CYS HA H 4.521 0.017 1 50 7 7 CYS HB2 H 2.753 0.013 2 51 7 7 CYS HB3 H 2.753 0.013 2 52 7 7 CYS C C 176.559 0.000 1 53 7 7 CYS CA C 54.892 0.007 1 54 7 7 CYS CB C 41.433 0.097 1 55 8 8 GLY H H 8.407 0.011 1 56 8 8 GLY HA2 H 3.938 0.015 2 57 8 8 GLY HA3 H 3.938 0.015 2 58 8 8 GLY C C 174.900 0.000 1 59 8 8 GLY CA C 45.857 0.000 1 60 8 8 GLY N N 113.806 0.038 1 61 9 9 LEU HA H 4.469 0.024 1 62 9 9 LEU HB2 H 2.027 0.008 2 63 9 9 LEU HB3 H 1.178 0.017 2 64 9 9 LEU HD1 H 0.910 0.004 1 65 9 9 LEU HD2 H 0.778 0.000 1 66 9 9 LEU HG H 1.990 0.002 1 67 9 9 LEU C C 177.752 0.003 1 68 9 9 LEU CA C 54.834 0.030 1 69 9 9 LEU CB C 44.394 0.084 1 70 9 9 LEU CD1 C 23.166 0.051 2 71 9 9 LEU CD2 C 27.648 0.037 2 72 9 9 LEU CG C 26.858 0.035 1 73 10 10 THR H H 9.169 0.007 1 74 10 10 THR HA H 4.412 0.011 1 75 10 10 THR HB H 4.251 0.011 1 76 10 10 THR HG2 H 1.022 0.006 1 77 10 10 THR C C 174.100 0.043 1 78 10 10 THR CA C 61.193 0.028 1 79 10 10 THR CB C 70.571 0.081 1 80 10 10 THR CG2 C 21.879 0.072 1 81 10 10 THR N N 108.966 0.037 1 82 11 11 ARG H H 7.314 0.003 1 83 11 11 ARG HA H 4.845 0.012 1 84 11 11 ARG HB2 H 2.075 0.013 2 85 11 11 ARG HB3 H 1.813 0.014 2 86 11 11 ARG HD2 H 3.252 0.004 2 87 11 11 ARG HD3 H 3.174 0.015 2 88 11 11 ARG HG2 H 1.727 0.015 2 89 11 11 ARG HG3 H 1.727 0.015 2 90 11 11 ARG C C 177.644 0.025 1 91 11 11 ARG CA C 54.277 0.037 1 92 11 11 ARG CB C 34.122 0.043 1 93 11 11 ARG CD C 43.632 0.075 1 94 11 11 ARG CG C 26.200 0.057 1 95 11 11 ARG N N 117.808 0.036 1 96 12 12 GLY H H 10.055 0.007 1 97 12 12 GLY HA2 H 4.112 0.015 2 98 12 12 GLY HA3 H 4.803 0.009 2 99 12 12 GLY C C 176.046 0.031 1 100 12 12 GLY CA C 48.248 0.068 1 101 12 12 GLY N N 115.680 0.052 1 102 13 13 GLN H H 9.192 0.007 1 103 13 13 GLN HA H 4.154 0.010 1 104 13 13 GLN HB2 H 2.075 0.004 2 105 13 13 GLN HB3 H 1.998 0.013 2 106 13 13 GLN HE21 H 6.940 0.004 2 107 13 13 GLN HE22 H 7.660 0.005 2 108 13 13 GLN HG2 H 2.400 0.016 2 109 13 13 GLN HG3 H 2.400 0.016 2 110 13 13 GLN C C 178.492 0.010 1 111 13 13 GLN CA C 59.225 0.065 1 112 13 13 GLN CB C 28.482 0.074 1 113 13 13 GLN CG C 33.628 0.045 1 114 13 13 GLN N N 118.670 0.049 1 115 13 13 GLN NE2 N 112.342 0.042 1 116 14 14 ASP H H 7.233 0.003 1 117 14 14 ASP HA H 4.624 0.007 1 118 14 14 ASP HB2 H 2.938 0.015 2 119 14 14 ASP HB3 H 2.918 0.005 2 120 14 14 ASP C C 178.510 0.030 1 121 14 14 ASP CA C 56.653 0.035 1 122 14 14 ASP CB C 41.119 0.033 1 123 14 14 ASP N N 118.738 0.041 1 124 15 15 ALA H H 7.544 0.006 1 125 15 15 ALA HA H 4.078 0.010 1 126 15 15 ALA HB H 1.751 0.005 1 127 15 15 ALA C C 178.476 0.001 1 128 15 15 ALA CA C 55.400 0.017 1 129 15 15 ALA CB C 18.981 0.024 1 130 15 15 ALA N N 126.449 0.037 1 131 16 16 LYS H H 8.350 0.004 1 132 16 16 LYS HA H 3.993 0.011 1 133 16 16 LYS HB2 H 1.889 0.008 2 134 16 16 LYS HB3 H 2.021 0.010 2 135 16 16 LYS HD2 H 1.749 0.017 2 136 16 16 LYS HD3 H 1.749 0.017 2 137 16 16 LYS HE2 H 3.204 0.003 2 138 16 16 LYS HE3 H 3.141 0.001 2 139 16 16 LYS HG2 H 1.593 0.006 2 140 16 16 LYS HG3 H 1.593 0.006 2 141 16 16 LYS C C 177.540 0.012 1 142 16 16 LYS CA C 59.305 0.067 1 143 16 16 LYS CB C 32.297 0.063 1 144 16 16 LYS CD C 28.132 0.045 1 145 16 16 LYS CE C 45.328 0.000 1 146 16 16 LYS CG C 24.846 0.062 1 147 16 16 LYS N N 118.451 0.031 1 148 17 17 ALA H H 7.895 0.005 1 149 17 17 ALA HA H 4.254 0.010 1 150 17 17 ALA HB H 1.587 0.008 1 151 17 17 ALA C C 180.775 0.003 1 152 17 17 ALA CA C 55.188 0.042 1 153 17 17 ALA CB C 17.961 0.039 1 154 17 17 ALA N N 120.122 0.038 1 155 18 18 ALA H H 7.824 0.004 1 156 18 18 ALA HA H 4.199 0.006 1 157 18 18 ALA HB H 1.506 0.008 1 158 18 18 ALA C C 179.581 0.018 1 159 18 18 ALA CA C 55.064 0.027 1 160 18 18 ALA CB C 17.369 0.067 1 161 18 18 ALA N N 121.070 0.038 1 162 19 19 TYR H H 8.501 0.006 1 163 19 19 TYR HA H 4.181 0.012 1 164 19 19 TYR HB2 H 2.869 0.012 2 165 19 19 TYR HB3 H 3.206 0.007 2 166 19 19 TYR HD1 H 7.133 0.004 3 167 19 19 TYR HD2 H 7.133 0.004 3 168 19 19 TYR HE1 H 6.860 0.006 3 169 19 19 TYR HE2 H 6.860 0.006 3 170 19 19 TYR C C 179.818 0.049 1 171 19 19 TYR CA C 61.491 0.053 1 172 19 19 TYR CB C 39.265 0.068 1 173 19 19 TYR N N 120.800 0.045 1 174 20 20 ASP H H 9.162 0.007 1 175 20 20 ASP HA H 4.268 0.010 1 176 20 20 ASP HB2 H 2.807 0.006 2 177 20 20 ASP HB3 H 2.708 0.014 2 178 20 20 ASP C C 177.308 0.014 1 179 20 20 ASP CA C 57.022 0.020 1 180 20 20 ASP CB C 39.766 0.036 1 181 20 20 ASP N N 122.883 0.043 1 182 21 21 ALA H H 7.508 0.004 1 183 21 21 ALA HA H 4.445 0.021 1 184 21 21 ALA HB H 1.555 0.010 1 185 21 21 ALA C C 177.755 0.012 1 186 21 21 ALA CA C 52.036 0.041 1 187 21 21 ALA CB C 18.720 0.017 1 188 21 21 ALA N N 120.514 0.040 1 189 22 22 GLY H H 7.758 0.004 1 190 22 22 GLY HA2 H 4.244 0.005 2 191 22 22 GLY HA3 H 3.652 0.006 2 192 22 22 GLY C C 174.856 0.004 1 193 22 22 GLY CA C 45.237 0.040 1 194 22 22 GLY N N 106.804 0.043 1 195 23 23 ALA H H 8.043 0.005 1 196 23 23 ALA HA H 4.127 0.030 1 197 23 23 ALA HB H 1.406 0.003 1 198 23 23 ALA C C 175.954 0.000 1 199 23 23 ALA CA C 53.499 0.015 1 200 23 23 ALA CB C 18.944 0.012 1 201 23 23 ALA N N 123.241 0.040 1 202 24 24 ILE HA H 4.072 0.071 1 203 24 24 ILE HB H 1.567 0.004 1 204 24 24 ILE HD1 H 0.783 0.002 1 205 24 24 ILE HG12 H 1.398 0.002 2 206 24 24 ILE HG13 H 1.201 0.026 2 207 24 24 ILE HG2 H 0.304 0.002 1 208 24 24 ILE C C 176.021 0.000 1 209 24 24 ILE CD1 C 12.058 0.047 1 210 24 24 ILE CG2 C 16.744 0.031 1 211 25 25 TYR H H 7.089 0.013 1 212 25 25 TYR HA H 5.798 0.027 1 213 25 25 TYR HB2 H 2.770 0.013 2 214 25 25 TYR HB3 H 2.992 0.008 2 215 25 25 TYR HD1 H 7.132 0.006 3 216 25 25 TYR HD2 H 7.132 0.006 3 217 25 25 TYR HE1 H 6.809 0.003 3 218 25 25 TYR HE2 H 6.809 0.003 3 219 25 25 TYR C C 175.760 0.017 1 220 25 25 TYR CA C 56.066 0.002 1 221 25 25 TYR CB C 42.106 0.033 1 222 25 25 TYR N N 115.550 0.086 1 223 26 26 GLY H H 8.245 0.006 1 224 26 26 GLY HA2 H 4.753 0.028 2 225 26 26 GLY HA3 H 3.126 0.024 2 226 26 26 GLY C C 171.757 0.009 1 227 26 26 GLY CA C 44.703 0.029 1 228 26 26 GLY N N 106.957 0.053 1 229 27 27 GLY H H 8.933 0.013 1 230 27 27 GLY HA2 H 4.973 0.002 2 231 27 27 GLY HA3 H 3.581 0.002 2 232 27 27 GLY C C 171.651 0.036 1 233 27 27 GLY CA C 45.209 0.036 1 234 27 27 GLY N N 113.281 0.046 1 235 28 28 LEU H H 8.909 0.009 1 236 28 28 LEU HA H 4.543 0.082 1 237 28 28 LEU HB2 H 1.600 0.011 2 238 28 28 LEU HB3 H 0.710 0.012 2 239 28 28 LEU HD1 H 0.832 0.013 1 240 28 28 LEU HD2 H 0.866 0.000 1 241 28 28 LEU C C 173.765 0.012 1 242 28 28 LEU CA C 52.755 0.043 1 243 28 28 LEU CB C 44.652 0.036 1 244 28 28 LEU CD1 C 23.102 0.022 2 245 28 28 LEU CD2 C 23.078 0.000 2 246 28 28 LEU CG C 26.646 0.023 1 247 28 28 LEU N N 125.503 0.076 1 248 29 29 ILE H H 9.293 0.006 1 249 29 29 ILE HA H 3.678 0.008 1 250 29 29 ILE HB H 1.622 0.008 1 251 29 29 ILE HD1 H 0.648 0.009 1 252 29 29 ILE HG12 H 1.329 0.008 2 253 29 29 ILE HG13 H 0.926 0.005 2 254 29 29 ILE HG2 H 0.820 0.014 1 255 29 29 ILE C C 173.463 0.010 1 256 29 29 ILE CA C 61.510 0.040 1 257 29 29 ILE CB C 36.590 0.063 1 258 29 29 ILE CD1 C 12.422 0.046 1 259 29 29 ILE CG1 C 27.632 0.076 1 260 29 29 ILE CG2 C 18.618 0.024 1 261 29 29 ILE N N 124.067 0.041 1 262 30 30 PHE H H 8.321 0.004 1 263 30 30 PHE HA H 5.037 0.008 1 264 30 30 PHE HB2 H 3.254 0.006 2 265 30 30 PHE HB3 H 1.840 0.009 2 266 30 30 PHE HD1 H 6.673 0.003 3 267 30 30 PHE HD2 H 6.673 0.003 3 268 30 30 PHE HE1 H 6.697 0.000 3 269 30 30 PHE HE2 H 6.697 0.000 3 270 30 30 PHE HZ H 6.443 0.002 1 271 30 30 PHE C C 175.820 0.020 1 272 30 30 PHE CA C 57.802 0.050 1 273 30 30 PHE CB C 38.487 0.058 1 274 30 30 PHE N N 124.137 0.039 1 275 31 31 VAL H H 6.673 0.005 1 276 31 31 VAL HA H 4.149 0.006 1 277 31 31 VAL HB H 1.790 0.008 1 278 31 31 VAL HG1 H 0.992 0.005 1 279 31 31 VAL HG2 H 0.902 0.011 1 280 31 31 VAL C C 176.642 0.006 1 281 31 31 VAL CA C 62.639 0.020 1 282 31 31 VAL CB C 32.207 0.028 1 283 31 31 VAL CG1 C 21.144 0.037 2 284 31 31 VAL CG2 C 21.025 0.081 2 285 31 31 VAL N N 122.689 0.038 1 286 32 32 ALA H H 9.114 0.003 1 287 32 32 ALA HA H 4.542 0.009 1 288 32 32 ALA HB H 1.603 0.007 1 289 32 32 ALA C C 178.504 0.007 1 290 32 32 ALA CA C 55.367 0.042 1 291 32 32 ALA CB C 18.965 0.047 1 292 32 32 ALA N N 131.676 0.030 1 293 33 33 THR H H 7.175 0.015 1 294 33 33 THR HA H 4.211 0.007 1 295 33 33 THR HB H 4.494 0.011 1 296 33 33 THR HG2 H 1.242 0.006 1 297 33 33 THR C C 175.245 0.012 1 298 33 33 THR CA C 61.485 0.019 1 299 33 33 THR CB C 68.768 0.062 1 300 33 33 THR CG2 C 21.997 0.025 1 301 33 33 THR N N 132.104 0.037 1 302 34 34 SER H H 7.756 0.004 1 303 34 34 SER HA H 4.818 0.009 1 304 34 34 SER C C 175.989 0.000 1 305 34 34 SER CA C 55.194 0.000 1 306 34 34 SER CB C 64.354 0.000 1 307 34 34 SER N N 117.113 0.041 1 308 35 35 PRO HA H 4.570 0.010 1 309 35 35 PRO HB2 H 2.428 0.012 2 310 35 35 PRO HB3 H 1.960 0.009 2 311 35 35 PRO HG2 H 1.933 0.007 2 312 35 35 PRO HG3 H 2.079 0.001 2 313 35 35 PRO C C 177.133 0.006 1 314 35 35 PRO CA C 64.167 0.031 1 315 35 35 PRO CB C 32.137 0.035 1 316 35 35 PRO CD C 51.337 0.000 1 317 35 35 PRO CG C 27.298 0.085 1 318 36 36 ARG H H 8.130 0.006 1 319 36 36 ARG HA H 4.230 0.011 1 320 36 36 ARG HB2 H 1.925 0.013 2 321 36 36 ARG HB3 H 1.343 0.009 2 322 36 36 ARG HD2 H 3.143 0.007 2 323 36 36 ARG HD3 H 3.143 0.007 2 324 36 36 ARG HG2 H 1.536 0.016 2 325 36 36 ARG HG3 H 1.536 0.016 2 326 36 36 ARG C C 172.761 0.029 1 327 36 36 ARG CA C 54.196 0.057 1 328 36 36 ARG CB C 29.689 0.032 1 329 36 36 ARG CD C 42.831 0.040 1 330 36 36 ARG CG C 27.514 0.019 1 331 36 36 ARG N N 116.994 0.037 1 332 37 37 CYS H H 7.072 0.005 1 333 37 37 CYS HA H 4.195 0.009 1 334 37 37 CYS HB2 H 3.100 0.009 2 335 37 37 CYS HB3 H 2.790 0.013 2 336 37 37 CYS C C 175.219 0.030 1 337 37 37 CYS CA C 59.215 0.028 1 338 37 37 CYS CB C 26.942 0.052 1 339 37 37 CYS N N 118.483 0.025 1 340 38 38 VAL H H 8.363 0.008 1 341 38 38 VAL HA H 4.892 0.008 1 342 38 38 VAL HB H 2.223 0.008 1 343 38 38 VAL HG1 H 0.401 0.006 1 344 38 38 VAL HG2 H 0.888 0.007 1 345 38 38 VAL C C 175.248 0.010 1 346 38 38 VAL CA C 58.752 0.052 1 347 38 38 VAL CB C 35.589 0.048 1 348 38 38 VAL CG1 C 22.210 0.052 2 349 38 38 VAL CG2 C 18.074 0.049 2 350 38 38 VAL N N 121.785 0.071 1 351 39 39 ASN H H 7.875 0.007 1 352 39 39 ASN HA H 5.080 0.007 1 353 39 39 ASN HB2 H 3.520 0.011 2 354 39 39 ASN HB3 H 2.947 0.011 2 355 39 39 ASN HD21 H 7.022 0.006 2 356 39 39 ASN HD22 H 7.479 0.006 2 357 39 39 ASN C C 176.239 0.012 1 358 39 39 ASN CA C 50.605 0.058 1 359 39 39 ASN CB C 39.305 0.066 1 360 39 39 ASN N N 116.881 0.040 1 361 39 39 ASN ND2 N 111.261 0.057 1 362 40 40 VAL H H 8.492 0.004 1 363 40 40 VAL HA H 3.678 0.009 1 364 40 40 VAL HB H 2.099 0.006 1 365 40 40 VAL HG1 H 1.099 0.005 1 366 40 40 VAL HG2 H 0.931 0.005 1 367 40 40 VAL C C 176.647 0.038 1 368 40 40 VAL CA C 68.277 0.026 1 369 40 40 VAL CB C 31.728 0.041 1 370 40 40 VAL CG1 C 23.787 0.035 2 371 40 40 VAL CG2 C 21.129 0.020 2 372 40 40 VAL N N 117.990 0.034 1 373 41 41 GLU H H 8.367 0.002 1 374 41 41 GLU HA H 4.160 0.006 1 375 41 41 GLU HB2 H 2.039 0.020 2 376 41 41 GLU HB3 H 2.131 0.002 2 377 41 41 GLU HG2 H 2.312 0.007 2 378 41 41 GLU HG3 H 2.390 0.015 2 379 41 41 GLU C C 180.293 0.027 1 380 41 41 GLU CA C 60.339 0.021 1 381 41 41 GLU CB C 28.959 0.039 1 382 41 41 GLU CG C 36.973 0.047 1 383 41 41 GLU N N 120.840 0.029 1 384 42 42 GLN H H 8.729 0.007 1 385 42 42 GLN HA H 4.156 0.005 1 386 42 42 GLN HB2 H 2.296 0.008 2 387 42 42 GLN HB3 H 1.989 0.007 2 388 42 42 GLN HE21 H 6.869 0.008 2 389 42 42 GLN HE22 H 7.492 0.004 2 390 42 42 GLN HG2 H 2.395 0.012 2 391 42 42 GLN HG3 H 2.688 0.006 2 392 42 42 GLN C C 179.152 0.004 1 393 42 42 GLN CA C 58.345 0.029 1 394 42 42 GLN CB C 28.756 0.048 1 395 42 42 GLN CG C 33.615 0.068 1 396 42 42 GLN N N 120.551 0.034 1 397 42 42 GLN NE2 N 110.183 0.052 1 398 43 43 ALA H H 8.847 0.004 1 399 43 43 ALA HA H 3.767 0.005 1 400 43 43 ALA HB H 1.637 0.006 1 401 43 43 ALA C C 178.924 0.038 1 402 43 43 ALA CA C 55.319 0.030 1 403 43 43 ALA CB C 19.080 0.044 1 404 43 43 ALA N N 121.475 0.039 1 405 44 44 GLN H H 8.399 0.006 1 406 44 44 GLN HA H 3.851 0.008 1 407 44 44 GLN HB2 H 2.307 0.013 2 408 44 44 GLN HB3 H 1.962 0.008 2 409 44 44 GLN HE21 H 6.666 0.005 2 410 44 44 GLN HE22 H 7.231 0.005 2 411 44 44 GLN HG2 H 2.620 0.008 2 412 44 44 GLN HG3 H 2.683 0.000 2 413 44 44 GLN C C 179.067 0.098 1 414 44 44 GLN CA C 59.554 0.054 1 415 44 44 GLN CB C 28.326 0.055 1 416 44 44 GLN CG C 34.829 0.053 1 417 44 44 GLN N N 116.003 0.031 1 418 44 44 GLN NE2 N 110.361 0.057 1 419 45 45 GLU H H 7.403 0.004 1 420 45 45 GLU HA H 4.032 0.007 1 421 45 45 GLU HB2 H 2.264 0.012 2 422 45 45 GLU HB3 H 2.170 0.010 2 423 45 45 GLU HG2 H 2.455 0.006 2 424 45 45 GLU HG3 H 2.455 0.006 2 425 45 45 GLU C C 178.639 0.016 1 426 45 45 GLU CA C 59.424 0.067 1 427 45 45 GLU CB C 29.337 0.034 1 428 45 45 GLU CG C 36.442 0.032 1 429 45 45 GLU N N 120.520 0.030 1 430 46 46 VAL H H 7.955 0.005 1 431 46 46 VAL HA H 2.979 0.413 1 432 46 46 VAL HB H 2.010 0.007 1 433 46 46 VAL HG1 H 0.697 0.010 1 434 46 46 VAL HG2 H 0.649 0.003 1 435 46 46 VAL C C 176.953 0.015 1 436 46 46 VAL CA C 66.930 0.030 1 437 46 46 VAL CB C 31.618 0.029 1 438 46 46 VAL CG1 C 22.466 0.076 2 439 46 46 VAL CG2 C 22.203 0.000 2 440 46 46 VAL N N 119.930 0.032 1 441 47 47 MET H H 7.990 0.003 1 442 47 47 MET HA H 3.812 0.006 1 443 47 47 MET HB2 H 1.681 0.010 2 444 47 47 MET HB3 H 1.681 0.010 2 445 47 47 MET HG2 H 2.175 0.000 2 446 47 47 MET HG3 H 2.325 0.006 2 447 47 47 MET C C 178.270 0.014 1 448 47 47 MET CA C 57.673 0.031 1 449 47 47 MET CB C 33.982 0.073 1 450 47 47 MET CG C 29.650 0.000 1 451 47 47 MET N N 112.522 0.028 1 452 48 48 ALA H H 7.226 0.005 1 453 48 48 ALA HA H 4.059 0.022 1 454 48 48 ALA HB H 1.430 0.012 1 455 48 48 ALA C C 178.652 0.059 1 456 48 48 ALA CA C 53.339 0.012 1 457 48 48 ALA CB C 18.274 0.050 1 458 48 48 ALA N N 117.347 0.041 1 459 49 49 ALA H H 7.483 0.006 1 460 49 49 ALA HA H 4.174 0.010 1 461 49 49 ALA HB H 1.578 0.005 1 462 49 49 ALA C C 177.936 0.008 1 463 49 49 ALA CA C 53.247 0.027 1 464 49 49 ALA CB C 21.421 0.038 1 465 49 49 ALA N N 117.693 0.051 1 466 50 50 ALA H H 7.314 0.002 1 467 50 50 ALA HA H 4.552 0.004 1 468 50 50 ALA HB H 1.023 0.003 1 469 50 50 ALA C C 175.613 0.000 1 470 50 50 ALA CA C 50.003 0.036 1 471 50 50 ALA CB C 20.919 0.048 1 472 50 50 ALA N N 115.599 0.038 1 473 51 51 PRO HA H 5.102 0.008 1 474 51 51 PRO HB2 H 1.721 0.010 2 475 51 51 PRO HB3 H 2.356 0.009 2 476 51 51 PRO HG2 H 1.547 0.000 2 477 51 51 PRO HG3 H 1.547 0.000 2 478 51 51 PRO C C 176.417 0.029 1 479 51 51 PRO CA C 62.430 0.043 1 480 51 51 PRO CB C 27.526 0.044 1 481 51 51 PRO CD C 49.835 0.000 1 482 52 52 LEU H H 7.040 0.003 1 483 52 52 LEU HA H 4.190 0.009 1 484 52 52 LEU HB2 H 0.495 0.006 2 485 52 52 LEU HB3 H 0.562 0.021 2 486 52 52 LEU HD1 H 0.742 0.013 1 487 52 52 LEU HD2 H 0.742 0.013 1 488 52 52 LEU HG H 1.276 0.006 1 489 52 52 LEU C C 175.367 0.063 1 490 52 52 LEU CA C 54.384 0.018 1 491 52 52 LEU CB C 42.099 0.014 1 492 52 52 LEU CD1 C 24.942 0.067 2 493 52 52 LEU CD2 C 24.869 0.060 2 494 52 52 LEU CG C 27.256 0.000 1 495 52 52 LEU N N 121.325 0.052 1 496 53 53 GLN H H 7.727 0.007 1 497 53 53 GLN HA H 4.506 0.009 1 498 53 53 GLN HB2 H 1.802 0.008 2 499 53 53 GLN HB3 H 1.889 0.010 2 500 53 53 GLN HE21 H 6.818 0.004 2 501 53 53 GLN HE22 H 7.341 0.006 2 502 53 53 GLN HG2 H 2.264 0.008 2 503 53 53 GLN HG3 H 2.264 0.008 2 504 53 53 GLN C C 175.811 0.046 1 505 53 53 GLN CA C 55.441 0.040 1 506 53 53 GLN CB C 29.715 0.029 1 507 53 53 GLN CG C 34.027 0.022 1 508 53 53 GLN N N 117.410 0.045 1 509 53 53 GLN NE2 N 112.467 0.092 1 510 54 54 TYR H H 9.147 0.009 1 511 54 54 TYR HA H 5.265 0.009 1 512 54 54 TYR HB2 H 2.883 0.006 2 513 54 54 TYR HB3 H 2.717 0.003 2 514 54 54 TYR HD1 H 7.133 0.000 3 515 54 54 TYR HD2 H 7.133 0.000 3 516 54 54 TYR C C 175.071 0.023 1 517 54 54 TYR CA C 59.847 0.045 1 518 54 54 TYR CB C 39.949 0.045 1 519 54 54 TYR N N 124.049 0.049 1 520 55 55 VAL H H 9.106 0.005 1 521 55 55 VAL HA H 4.651 0.009 1 522 55 55 VAL HB H 1.643 0.006 1 523 55 55 VAL HG1 H 0.407 0.013 1 524 55 55 VAL HG2 H 0.357 0.002 1 525 55 55 VAL C C 175.922 0.006 1 526 55 55 VAL CA C 59.599 0.066 1 527 55 55 VAL CB C 35.008 0.037 1 528 55 55 VAL CG1 C 20.786 0.036 2 529 55 55 VAL CG2 C 19.910 0.000 2 530 55 55 VAL N N 123.395 0.056 1 531 56 56 GLY H H 8.313 0.011 1 532 56 56 GLY HA2 H 5.179 0.012 2 533 56 56 GLY HA3 H 3.340 0.012 2 534 56 56 GLY C C 171.197 0.006 1 535 56 56 GLY CA C 44.986 0.029 1 536 56 56 GLY N N 112.675 0.053 1 537 57 57 VAL H H 8.870 0.006 1 538 57 57 VAL HA H 4.718 0.014 1 539 57 57 VAL HB H 1.814 0.012 1 540 57 57 VAL HG1 H 0.807 0.012 1 541 57 57 VAL HG2 H 0.692 0.008 1 542 57 57 VAL C C 173.698 0.007 1 543 57 57 VAL CA C 62.456 0.053 1 544 57 57 VAL CB C 32.859 0.037 1 545 57 57 VAL CG1 C 21.280 0.033 2 546 57 57 VAL CG2 C 20.189 0.026 2 547 57 57 VAL N N 127.833 0.033 1 548 58 58 PHE H H 8.856 0.006 1 549 58 58 PHE HA H 4.679 0.009 1 550 58 58 PHE HB2 H 3.287 0.008 2 551 58 58 PHE HB3 H 2.588 0.009 2 552 58 58 PHE C C 173.716 0.005 1 553 58 58 PHE CA C 56.588 0.009 1 554 58 58 PHE CB C 44.400 0.022 1 555 58 58 PHE N N 124.543 0.057 1 556 59 59 ARG H H 9.799 0.013 1 557 59 59 ARG HA H 4.525 0.007 1 558 59 59 ARG HB2 H 1.877 0.016 2 559 59 59 ARG HB3 H 1.537 0.007 2 560 59 59 ARG C C 173.254 0.039 1 561 59 59 ARG CA C 55.981 0.036 1 562 59 59 ARG CB C 33.469 0.056 1 563 59 59 ARG CD C 43.873 0.000 1 564 59 59 ARG CG C 27.397 0.000 1 565 59 59 ARG N N 121.303 0.071 1 566 60 60 ASN H H 9.633 0.009 1 567 60 60 ASN HA H 4.067 0.016 1 568 60 60 ASN HB2 H 2.947 0.008 2 569 60 60 ASN HB3 H 2.947 0.008 2 570 60 60 ASN HD21 H 6.869 0.000 2 571 60 60 ASN C C 174.451 0.022 1 572 60 60 ASN CA C 54.420 0.053 1 573 60 60 ASN CB C 37.179 0.040 1 574 60 60 ASN N N 127.962 0.060 1 575 60 60 ASN ND2 N 112.465 0.000 1 576 61 61 HIS H H 9.823 0.009 1 577 61 61 HIS HA H 4.398 0.010 1 578 61 61 HIS HB2 H 2.992 0.017 2 579 61 61 HIS HB3 H 2.857 0.010 2 580 61 61 HIS HD2 H 7.042 0.006 1 581 61 61 HIS HE1 H 7.540 0.008 1 582 61 61 HIS C C 176.486 0.005 1 583 61 61 HIS CA C 57.165 0.025 1 584 61 61 HIS CB C 35.410 0.052 1 585 61 61 HIS N N 122.257 0.054 1 586 62 62 ASP H H 8.577 0.007 1 587 62 62 ASP HA H 4.534 0.012 1 588 62 62 ASP HB2 H 2.612 0.020 2 589 62 62 ASP HB3 H 2.680 0.019 2 590 62 62 ASP C C 177.552 0.011 1 591 62 62 ASP CA C 55.633 0.021 1 592 62 62 ASP CB C 41.974 0.065 1 593 62 62 ASP N N 127.033 0.033 1 594 63 63 ILE H H 8.715 0.004 1 595 63 63 ILE HA H 3.257 0.009 1 596 63 63 ILE HB H 1.569 0.005 1 597 63 63 ILE HD1 H 0.237 0.004 1 598 63 63 ILE HG12 H 0.564 0.010 1 599 63 63 ILE HG13 H 0.564 0.010 1 600 63 63 ILE HG2 H 0.326 0.012 1 601 63 63 ILE C C 176.829 0.021 1 602 63 63 ILE CA C 66.313 0.040 1 603 63 63 ILE CB C 37.847 0.030 1 604 63 63 ILE CD1 C 13.131 0.026 1 605 63 63 ILE CG1 C 31.215 0.046 1 606 63 63 ILE CG2 C 16.426 0.023 1 607 63 63 ILE N N 129.691 0.034 1 608 64 64 ALA H H 8.169 0.002 1 609 64 64 ALA HA H 3.907 0.009 1 610 64 64 ALA HB H 1.411 0.002 1 611 64 64 ALA C C 180.429 0.005 1 612 64 64 ALA CA C 55.086 0.033 1 613 64 64 ALA CB C 17.812 0.067 1 614 64 64 ALA N N 119.303 0.024 1 615 65 65 ASP H H 7.494 0.006 1 616 65 65 ASP HA H 4.604 0.004 1 617 65 65 ASP HB2 H 2.881 0.004 2 618 65 65 ASP HB3 H 2.881 0.004 2 619 65 65 ASP C C 177.334 0.044 1 620 65 65 ASP CA C 57.149 0.036 1 621 65 65 ASP CB C 42.602 0.030 1 622 65 65 ASP N N 117.833 0.081 1 623 66 66 VAL H H 7.776 0.009 1 624 66 66 VAL HA H 2.676 0.011 1 625 66 66 VAL HB H 1.897 0.006 1 626 66 66 VAL HG1 H 0.231 0.019 1 627 66 66 VAL HG2 H 0.150 0.006 1 628 66 66 VAL C C 177.557 0.005 1 629 66 66 VAL CA C 66.227 0.034 1 630 66 66 VAL CB C 30.803 0.052 1 631 66 66 VAL CG1 C 21.724 0.031 2 632 66 66 VAL CG2 C 22.442 0.036 2 633 66 66 VAL N N 119.818 0.024 1 634 67 67 VAL H H 8.007 0.005 1 635 67 67 VAL HA H 3.206 0.008 1 636 67 67 VAL HB H 1.996 0.012 1 637 67 67 VAL HG1 H 0.896 0.020 1 638 67 67 VAL HG2 H 0.812 0.009 1 639 67 67 VAL C C 177.542 0.020 1 640 67 67 VAL CA C 66.651 0.084 1 641 67 67 VAL CB C 31.520 0.094 1 642 67 67 VAL CG1 C 21.936 0.019 2 643 67 67 VAL CG2 C 23.523 0.079 2 644 67 67 VAL N N 117.071 0.039 1 645 68 68 ASP H H 7.907 0.007 1 646 68 68 ASP HA H 4.376 0.007 1 647 68 68 ASP HB2 H 2.793 0.001 2 648 68 68 ASP HB3 H 2.709 0.014 2 649 68 68 ASP C C 178.410 0.015 1 650 68 68 ASP CA C 58.108 0.033 1 651 68 68 ASP CB C 42.293 0.018 1 652 68 68 ASP N N 119.173 0.041 1 653 69 69 LYS H H 8.193 0.011 1 654 69 69 LYS HA H 3.721 0.005 1 655 69 69 LYS HB2 H 1.164 0.008 2 656 69 69 LYS HB3 H 1.839 0.006 2 657 69 69 LYS HD2 H 1.559 0.016 2 658 69 69 LYS HD3 H 1.559 0.016 2 659 69 69 LYS HE2 H 2.513 0.006 2 660 69 69 LYS HE3 H 2.513 0.006 2 661 69 69 LYS HG2 H 0.868 0.002 2 662 69 69 LYS HG3 H 0.458 0.007 2 663 69 69 LYS C C 178.371 0.035 1 664 69 69 LYS CA C 60.207 0.049 1 665 69 69 LYS CB C 33.113 0.045 1 666 69 69 LYS CD C 27.947 0.016 1 667 69 69 LYS CE C 42.986 0.000 1 668 69 69 LYS CG C 28.403 0.082 1 669 69 69 LYS N N 117.536 0.022 1 670 70 70 ALA H H 8.514 0.006 1 671 70 70 ALA HA H 3.740 0.014 1 672 70 70 ALA HB H 1.293 0.008 1 673 70 70 ALA C C 180.425 0.019 1 674 70 70 ALA CA C 55.534 0.053 1 675 70 70 ALA CB C 17.844 0.050 1 676 70 70 ALA N N 118.976 0.030 1 677 71 71 LYS H H 8.302 0.006 1 678 71 71 LYS HA H 4.131 0.008 1 679 71 71 LYS HB2 H 2.008 0.007 2 680 71 71 LYS HB3 H 2.008 0.007 2 681 71 71 LYS HD2 H 1.718 0.015 2 682 71 71 LYS HD3 H 1.672 0.004 2 683 71 71 LYS HE2 H 2.889 0.003 2 684 71 71 LYS HE3 H 2.889 0.003 2 685 71 71 LYS HG2 H 1.373 0.006 2 686 71 71 LYS HG3 H 1.373 0.006 2 687 71 71 LYS C C 179.535 0.048 1 688 71 71 LYS CA C 59.660 0.029 1 689 71 71 LYS CB C 32.858 0.045 1 690 71 71 LYS CD C 29.744 0.000 1 691 71 71 LYS CE C 41.855 0.000 1 692 71 71 LYS CG C 25.696 0.020 1 693 71 71 LYS N N 117.951 0.024 1 694 72 72 VAL H H 8.906 0.005 1 695 72 72 VAL HA H 3.746 0.008 1 696 72 72 VAL HB H 2.028 0.007 1 697 72 72 VAL HG1 H 0.919 0.010 1 698 72 72 VAL HG2 H 1.067 0.012 1 699 72 72 VAL C C 178.510 0.038 1 700 72 72 VAL CA C 65.988 0.030 1 701 72 72 VAL CB C 32.234 0.047 1 702 72 72 VAL CG1 C 22.949 0.030 2 703 72 72 VAL CG2 C 20.865 0.067 2 704 72 72 VAL N N 120.387 0.026 1 705 73 73 LEU H H 8.012 0.005 1 706 73 73 LEU HA H 4.319 0.006 1 707 73 73 LEU HB2 H 1.779 0.024 2 708 73 73 LEU HB3 H 1.559 0.005 2 709 73 73 LEU HD1 H 0.954 0.009 1 710 73 73 LEU HD2 H 0.954 0.009 1 711 73 73 LEU HG H 0.900 0.016 1 712 73 73 LEU C C 175.073 0.051 1 713 73 73 LEU CA C 54.141 0.039 1 714 73 73 LEU CB C 40.990 0.036 1 715 73 73 LEU CD1 C 23.051 0.059 2 716 73 73 LEU CD2 C 23.059 0.000 2 717 73 73 LEU CG C 27.303 0.002 1 718 73 73 LEU N N 116.274 0.032 1 719 74 74 SER H H 7.395 0.009 1 720 74 74 SER HA H 4.157 0.009 1 721 74 74 SER HB2 H 4.012 0.007 2 722 74 74 SER HB3 H 4.012 0.007 2 723 74 74 SER C C 175.559 0.059 1 724 74 74 SER CA C 58.631 0.028 1 725 74 74 SER CB C 61.563 0.053 1 726 74 74 SER N N 112.266 0.027 1 727 75 75 LEU H H 7.489 0.003 1 728 75 75 LEU HA H 4.114 0.005 1 729 75 75 LEU HB2 H 1.792 0.014 2 730 75 75 LEU HB3 H 1.412 0.009 2 731 75 75 LEU HD1 H 0.835 0.020 1 732 75 75 LEU HD2 H 0.835 0.020 1 733 75 75 LEU HG H 1.627 0.000 1 734 75 75 LEU C C 176.517 0.010 1 735 75 75 LEU CA C 55.161 0.016 1 736 75 75 LEU CB C 41.487 0.015 1 737 75 75 LEU CD1 C 25.139 0.114 2 738 75 75 LEU CD2 C 22.359 0.013 2 739 75 75 LEU CG C 26.998 0.000 1 740 75 75 LEU N N 116.148 0.029 1 741 76 76 ALA H H 9.257 0.009 1 742 76 76 ALA HA H 4.579 0.005 1 743 76 76 ALA HB H 1.560 0.011 1 744 76 76 ALA C C 178.460 0.021 1 745 76 76 ALA CA C 53.281 0.059 1 746 76 76 ALA CB C 19.844 0.025 1 747 76 76 ALA N N 122.638 0.038 1 748 77 77 ALA H H 7.611 0.007 1 749 77 77 ALA HA H 4.910 0.009 1 750 77 77 ALA HB H 0.037 0.008 1 751 77 77 ALA C C 174.835 0.047 1 752 77 77 ALA CA C 50.171 0.030 1 753 77 77 ALA CB C 20.416 0.045 1 754 77 77 ALA N N 116.137 0.070 1 755 78 78 VAL H H 8.241 0.004 1 756 78 78 VAL HA H 4.997 0.008 1 757 78 78 VAL HB H 2.033 0.007 1 758 78 78 VAL HG1 H 0.863 0.014 1 759 78 78 VAL HG2 H 0.784 0.007 1 760 78 78 VAL C C 172.214 0.013 1 761 78 78 VAL CA C 58.880 0.036 1 762 78 78 VAL CB C 33.726 0.063 1 763 78 78 VAL CG1 C 20.082 0.028 2 764 78 78 VAL CG2 C 22.183 0.066 2 765 78 78 VAL N N 114.193 0.037 1 766 79 79 GLN H H 9.883 0.009 1 767 79 79 GLN HA H 5.141 0.014 1 768 79 79 GLN HB2 H 2.073 0.000 2 769 79 79 GLN HB3 H 1.915 0.023 2 770 79 79 GLN HE21 H 7.760 0.006 2 771 79 79 GLN HE22 H 7.106 0.003 2 772 79 79 GLN C C 173.888 0.017 1 773 79 79 GLN CA C 54.305 0.061 1 774 79 79 GLN CB C 32.112 0.024 1 775 79 79 GLN CG C 34.860 0.000 1 776 79 79 GLN N N 126.360 0.042 1 777 79 79 GLN NE2 N 114.411 0.021 1 778 80 80 LEU H H 8.923 0.006 1 779 80 80 LEU HA H 4.700 0.000 1 780 80 80 LEU C C 176.928 0.000 1 781 80 80 LEU CA C 54.507 0.000 1 782 80 80 LEU CB C 41.134 0.000 1 783 80 80 LEU N N 126.972 0.045 1 784 81 81 HIS HA H 4.559 0.012 1 785 81 81 HIS HB2 H 2.854 0.008 2 786 81 81 HIS HB3 H 2.780 0.012 2 787 81 81 HIS C C 174.493 0.029 1 788 81 81 HIS CA C 58.314 0.035 1 789 81 81 HIS CB C 29.299 0.029 1 790 82 82 GLY H H 8.518 0.008 1 791 82 82 GLY HA2 H 3.674 0.020 2 792 82 82 GLY HA3 H 3.674 0.020 2 793 82 82 GLY C C 173.403 0.000 1 794 82 82 GLY CA C 46.666 0.037 1 795 82 82 GLY N N 111.211 0.044 1 796 83 83 ASN H H 8.398 0.002 1 797 83 83 ASN HA H 5.002 0.004 1 798 83 83 ASN HB2 H 2.933 0.008 2 799 83 83 ASN HB3 H 2.654 0.011 2 800 83 83 ASN C C 174.900 0.015 1 801 83 83 ASN CA C 57.639 0.000 1 802 83 83 ASN CB C 38.276 0.039 1 803 83 83 ASN N N 123.425 0.012 1 804 84 84 GLU H H 9.467 0.008 1 805 84 84 GLU HA H 3.726 0.014 1 806 84 84 GLU HB2 H 1.653 0.008 1 807 84 84 GLU HB3 H 1.653 0.008 1 808 84 84 GLU C C 176.564 0.082 1 809 84 84 GLU CA C 59.298 0.033 1 810 84 84 GLU CB C 28.431 0.011 1 811 84 84 GLU CG C 35.611 0.000 1 812 84 84 GLU N N 121.088 0.079 1 813 85 85 GLU H H 8.024 0.006 1 814 85 85 GLU HA H 4.603 0.008 1 815 85 85 GLU HB2 H 2.173 0.008 2 816 85 85 GLU HB3 H 2.534 0.026 2 817 85 85 GLU HG2 H 2.433 0.019 2 818 85 85 GLU HG3 H 2.589 0.000 2 819 85 85 GLU C C 176.417 0.027 1 820 85 85 GLU CA C 54.671 0.031 1 821 85 85 GLU CB C 30.703 0.040 1 822 85 85 GLU CG C 36.786 0.026 1 823 85 85 GLU N N 122.479 0.048 1 824 86 86 GLN H H 8.784 0.005 1 825 86 86 GLN HA H 3.997 0.016 1 826 86 86 GLN HB2 H 2.446 0.032 2 827 86 86 GLN HB3 H 2.244 0.033 2 828 86 86 GLN HE21 H 6.966 0.000 2 829 86 86 GLN HE22 H 7.603 0.000 2 830 86 86 GLN C C 177.166 0.025 1 831 86 86 GLN CA C 59.254 0.017 1 832 86 86 GLN CB C 29.849 0.051 1 833 86 86 GLN CG C 34.297 0.000 1 834 86 86 GLN N N 119.916 0.035 1 835 86 86 GLN NE2 N 112.744 0.120 1 836 87 87 LEU H H 8.664 0.004 1 837 87 87 LEU HA H 4.340 0.008 1 838 87 87 LEU HB2 H 1.771 0.007 2 839 87 87 LEU HB3 H 1.771 0.007 2 840 87 87 LEU HD1 H 0.972 0.009 1 841 87 87 LEU HD2 H 1.000 0.004 1 842 87 87 LEU HG H 1.637 0.005 1 843 87 87 LEU C C 179.783 0.015 1 844 87 87 LEU CA C 58.679 0.036 1 845 87 87 LEU CB C 41.163 0.040 1 846 87 87 LEU CD1 C 24.984 0.047 2 847 87 87 LEU CD2 C 23.600 0.012 2 848 87 87 LEU CG C 27.199 0.024 1 849 87 87 LEU N N 118.607 0.042 1 850 88 88 TYR H H 7.741 0.008 1 851 88 88 TYR HA H 4.008 0.009 1 852 88 88 TYR HB2 H 3.128 0.010 2 853 88 88 TYR HB3 H 3.446 0.013 2 854 88 88 TYR HD1 H 6.936 0.005 3 855 88 88 TYR HD2 H 6.936 0.005 3 856 88 88 TYR HE1 H 6.824 0.004 3 857 88 88 TYR HE2 H 6.824 0.004 3 858 88 88 TYR C C 177.115 0.019 1 859 88 88 TYR CA C 61.396 0.025 1 860 88 88 TYR CB C 38.373 0.067 1 861 88 88 TYR N N 122.944 0.048 1 862 89 89 ILE H H 8.233 0.007 1 863 89 89 ILE HA H 3.405 0.007 1 864 89 89 ILE HB H 1.999 0.006 1 865 89 89 ILE HD1 H 0.368 0.005 1 866 89 89 ILE HG12 H 1.784 0.000 2 867 89 89 ILE HG13 H 0.675 0.000 2 868 89 89 ILE HG2 H 1.083 0.013 1 869 89 89 ILE C C 177.158 0.022 1 870 89 89 ILE CA C 66.514 0.036 1 871 89 89 ILE CB C 38.169 0.034 1 872 89 89 ILE CD1 C 13.433 0.036 1 873 89 89 ILE CG1 C 30.403 0.000 1 874 89 89 ILE CG2 C 18.609 0.035 1 875 89 89 ILE N N 120.238 0.031 1 876 90 90 ASP H H 9.444 0.012 1 877 90 90 ASP HA H 4.226 0.012 1 878 90 90 ASP HB2 H 2.682 0.011 2 879 90 90 ASP HB3 H 2.946 0.011 2 880 90 90 ASP C C 179.605 0.023 1 881 90 90 ASP CA C 57.821 0.038 1 882 90 90 ASP CB C 40.441 0.052 1 883 90 90 ASP N N 121.254 0.062 1 884 91 91 THR H H 7.944 0.013 1 885 91 91 THR HA H 3.816 0.009 1 886 91 91 THR HB H 4.140 0.007 1 887 91 91 THR HG2 H 1.143 0.004 1 888 91 91 THR C C 176.712 0.037 1 889 91 91 THR CA C 66.402 0.033 1 890 91 91 THR CB C 68.524 0.039 1 891 91 91 THR CG2 C 21.617 0.006 1 892 91 91 THR N N 118.222 0.057 1 893 92 92 LEU H H 8.777 0.009 1 894 92 92 LEU HA H 3.760 0.011 1 895 92 92 LEU HB2 H 1.977 0.011 2 896 92 92 LEU HB3 H 1.183 0.005 2 897 92 92 LEU HD1 H 0.984 0.005 1 898 92 92 LEU HD2 H 0.741 0.009 1 899 92 92 LEU HG H 1.367 0.005 1 900 92 92 LEU C C 177.312 0.010 1 901 92 92 LEU CA C 57.858 0.040 1 902 92 92 LEU CB C 41.296 0.034 1 903 92 92 LEU CD1 C 24.299 0.000 2 904 92 92 LEU CD2 C 24.243 0.046 2 905 92 92 LEU CG C 26.729 0.057 1 906 92 92 LEU N N 124.638 0.041 1 907 93 93 ARG H H 9.096 0.007 1 908 93 93 ARG HA H 3.982 0.021 1 909 93 93 ARG HB2 H 1.857 0.082 2 910 93 93 ARG HB3 H 1.639 0.010 2 911 93 93 ARG HD2 H 3.440 0.032 2 912 93 93 ARG HD3 H 3.087 0.000 2 913 93 93 ARG HG2 H 0.792 0.009 2 914 93 93 ARG HG3 H 0.792 0.009 2 915 93 93 ARG C C 178.003 0.020 1 916 93 93 ARG CA C 57.867 0.051 1 917 93 93 ARG CB C 32.254 0.029 1 918 93 93 ARG CD C 45.335 0.000 1 919 93 93 ARG CG C 23.545 0.027 1 920 93 93 ARG N N 118.402 0.023 1 921 94 94 GLU H H 7.252 0.008 1 922 94 94 GLU HA H 4.051 0.010 1 923 94 94 GLU HB2 H 2.018 0.013 2 924 94 94 GLU HB3 H 2.018 0.013 2 925 94 94 GLU HG2 H 2.242 0.008 2 926 94 94 GLU HG3 H 2.341 0.014 2 927 94 94 GLU C C 176.975 0.019 1 928 94 94 GLU CA C 58.247 0.033 1 929 94 94 GLU CB C 29.743 0.026 1 930 94 94 GLU CG C 36.222 0.000 1 931 94 94 GLU N N 116.645 0.058 1 932 95 95 ALA H H 7.185 0.003 1 933 95 95 ALA HA H 4.240 0.010 1 934 95 95 ALA HB H 1.340 0.009 1 935 95 95 ALA C C 177.584 0.019 1 936 95 95 ALA CA C 52.932 0.013 1 937 95 95 ALA CB C 20.644 0.021 1 938 95 95 ALA N N 120.172 0.028 1 939 96 96 LEU H H 8.004 0.008 1 940 96 96 LEU HA H 4.291 0.000 1 941 96 96 LEU C C 174.698 0.000 1 942 96 96 LEU CA C 52.735 0.000 1 943 96 96 LEU CB C 43.969 0.000 1 944 96 96 LEU N N 120.815 0.038 1 945 97 97 PRO HA H 4.373 0.006 1 946 97 97 PRO HB2 H 1.453 0.003 2 947 97 97 PRO HB3 H 2.444 0.009 2 948 97 97 PRO HG2 H 2.075 0.014 2 949 97 97 PRO HG3 H 1.986 0.014 2 950 97 97 PRO C C 177.697 0.017 1 951 97 97 PRO CA C 63.329 0.054 1 952 97 97 PRO CB C 32.234 0.023 1 953 97 97 PRO CD C 52.322 0.000 1 954 98 98 ALA H H 8.613 0.004 1 955 98 98 ALA HA H 3.986 0.015 1 956 98 98 ALA HB H 1.490 0.010 1 957 98 98 ALA C C 177.768 0.005 1 958 98 98 ALA CA C 55.157 0.025 1 959 98 98 ALA CB C 19.113 0.055 1 960 98 98 ALA N N 124.006 0.044 1 961 99 99 HIS H H 7.556 0.019 1 962 99 99 HIS HA H 4.539 0.013 1 963 99 99 HIS HB2 H 3.428 0.006 2 964 99 99 HIS HB3 H 2.982 0.021 2 965 99 99 HIS HD2 H 7.031 0.006 1 966 99 99 HIS HE1 H 7.772 0.005 1 967 99 99 HIS C C 174.741 0.019 1 968 99 99 HIS CA C 56.830 0.036 1 969 99 99 HIS CB C 29.653 0.048 1 970 99 99 HIS N N 110.361 0.037 1 971 100 100 VAL H H 7.538 0.003 1 972 100 100 VAL HA H 3.812 0.006 1 973 100 100 VAL HB H 1.815 0.011 1 974 100 100 VAL HG1 H 0.721 0.007 1 975 100 100 VAL HG2 H 0.489 0.004 1 976 100 100 VAL C C 174.569 0.018 1 977 100 100 VAL CA C 62.358 0.043 1 978 100 100 VAL CB C 31.584 0.042 1 979 100 100 VAL CG1 C 21.368 0.020 2 980 100 100 VAL CG2 C 21.239 0.015 2 981 100 100 VAL N N 124.313 0.038 1 982 101 101 ALA H H 7.759 0.009 1 983 101 101 ALA HA H 4.540 0.007 1 984 101 101 ALA HB H 1.593 0.006 1 985 101 101 ALA C C 176.074 0.025 1 986 101 101 ALA CA C 51.868 0.026 1 987 101 101 ALA CB C 21.646 0.050 1 988 101 101 ALA N N 130.817 0.044 1 989 102 102 ILE H H 9.227 0.007 1 990 102 102 ILE HA H 4.615 0.006 1 991 102 102 ILE HB H 2.184 0.009 1 992 102 102 ILE HD1 H 0.881 0.001 1 993 102 102 ILE HG12 H 1.691 0.000 2 994 102 102 ILE HG13 H 0.562 0.000 2 995 102 102 ILE HG2 H 0.849 0.011 1 996 102 102 ILE C C 174.839 0.016 1 997 102 102 ILE CA C 61.371 0.055 1 998 102 102 ILE CB C 39.498 0.032 1 999 102 102 ILE CD1 C 13.870 0.023 1 1000 102 102 ILE CG1 C 27.303 0.000 1 1001 102 102 ILE CG2 C 17.650 0.058 1 1002 102 102 ILE N N 117.693 0.053 1 1003 103 103 TRP H H 9.922 0.008 1 1004 103 103 TRP HA H 5.958 0.009 1 1005 103 103 TRP HB2 H 3.099 0.005 2 1006 103 103 TRP HB3 H 2.814 0.011 2 1007 103 103 TRP HD1 H 6.784 0.009 1 1008 103 103 TRP HE1 H 10.193 0.006 1 1009 103 103 TRP HE3 H 7.617 0.010 1 1010 103 103 TRP HH2 H 6.560 0.008 1 1011 103 103 TRP HZ2 H 6.731 0.008 1 1012 103 103 TRP HZ3 H 5.404 0.008 1 1013 103 103 TRP C C 175.439 0.023 1 1014 103 103 TRP CA C 52.261 0.033 1 1015 103 103 TRP CB C 31.976 0.058 1 1016 103 103 TRP N N 130.122 0.046 1 1017 103 103 TRP NE1 N 127.047 0.034 1 1018 104 104 LYS H H 8.525 0.014 1 1019 104 104 LYS HA H 5.047 0.007 1 1020 104 104 LYS HB2 H 1.326 0.007 2 1021 104 104 LYS HB3 H 1.852 0.006 2 1022 104 104 LYS HG2 H 1.393 0.000 2 1023 104 104 LYS HG3 H 1.393 0.000 2 1024 104 104 LYS C C 174.461 0.012 1 1025 104 104 LYS CA C 54.535 0.050 1 1026 104 104 LYS CB C 37.158 0.041 1 1027 104 104 LYS CG C 25.519 0.000 1 1028 104 104 LYS N N 122.922 0.039 1 1029 105 105 ALA H H 8.309 0.004 1 1030 105 105 ALA HA H 4.881 0.022 1 1031 105 105 ALA HB H 0.801 0.012 1 1032 105 105 ALA C C 177.388 0.000 1 1033 105 105 ALA CA C 51.355 0.044 1 1034 105 105 ALA CB C 18.546 0.034 1 1035 105 105 ALA N N 128.991 0.044 1 1036 106 106 LEU H H 8.595 0.022 1 1037 106 106 LEU HA H 4.587 0.018 1 1038 106 106 LEU HB2 H 1.818 0.009 2 1039 106 106 LEU HB3 H 1.694 0.015 2 1040 106 106 LEU HD1 H 0.789 0.000 1 1041 106 106 LEU HD2 H 0.616 0.001 1 1042 106 106 LEU C C 176.552 0.023 1 1043 106 106 LEU CA C 53.744 0.041 1 1044 106 106 LEU CB C 43.001 0.040 1 1045 106 106 LEU CD1 C 25.331 0.000 2 1046 106 106 LEU CD2 C 25.365 0.029 2 1047 106 106 LEU CG C 27.162 0.000 1 1048 106 106 LEU N N 123.972 0.079 1 1049 107 107 SER H H 8.660 0.004 1 1050 107 107 SER HA H 4.664 0.010 1 1051 107 107 SER HB2 H 3.958 0.004 2 1052 107 107 SER HB3 H 3.803 0.012 2 1053 107 107 SER C C 174.973 0.048 1 1054 107 107 SER CA C 58.408 0.043 1 1055 107 107 SER CB C 63.970 0.088 1 1056 107 107 SER N N 116.555 0.056 1 1057 108 108 VAL H H 8.501 0.004 1 1058 108 108 VAL HA H 3.972 0.016 1 1059 108 108 VAL HB H 2.030 0.010 1 1060 108 108 VAL HG1 H 1.031 0.006 1 1061 108 108 VAL HG2 H 0.937 0.013 1 1062 108 108 VAL C C 177.305 0.004 1 1063 108 108 VAL CA C 64.477 0.057 1 1064 108 108 VAL CB C 31.719 0.058 1 1065 108 108 VAL CG1 C 21.604 0.090 2 1066 108 108 VAL CG2 C 20.482 0.086 2 1067 108 108 VAL N N 123.880 0.037 1 1068 109 109 GLY H H 8.790 0.005 1 1069 109 109 GLY HA2 H 3.778 0.010 2 1070 109 109 GLY HA3 H 4.206 0.005 2 1071 109 109 GLY C C 174.078 0.028 1 1072 109 109 GLY CA C 45.326 0.027 1 1073 109 109 GLY N N 114.881 0.043 1 1074 110 110 GLU H H 7.873 0.008 1 1075 110 110 GLU HA H 4.459 0.037 1 1076 110 110 GLU HB2 H 2.109 0.010 2 1077 110 110 GLU HB3 H 2.109 0.010 2 1078 110 110 GLU HG2 H 2.247 0.019 2 1079 110 110 GLU HG3 H 2.247 0.019 2 1080 110 110 GLU C C 176.661 0.023 1 1081 110 110 GLU CA C 56.255 0.029 1 1082 110 110 GLU CB C 31.231 0.038 1 1083 110 110 GLU CG C 36.691 0.000 1 1084 110 110 GLU N N 120.735 0.024 1 1085 111 111 THR H H 8.579 0.010 1 1086 111 111 THR HA H 4.343 0.006 1 1087 111 111 THR HB H 4.223 0.014 1 1088 111 111 THR HG2 H 1.165 0.011 1 1089 111 111 THR C C 173.749 0.029 1 1090 111 111 THR CA C 61.994 0.016 1 1091 111 111 THR CB C 69.619 0.062 1 1092 111 111 THR CG2 C 22.015 0.052 1 1093 111 111 THR N N 113.694 0.042 1 1094 112 112 LEU H H 7.838 0.009 1 1095 112 112 LEU HA H 4.509 0.013 1 1096 112 112 LEU HD1 H 1.483 0.000 1 1097 112 112 LEU HD2 H 1.483 0.000 1 1098 112 112 LEU C C 174.243 0.000 1 1099 112 112 LEU CA C 52.644 0.000 1 1100 112 112 LEU CB C 43.274 0.000 1 1101 112 112 LEU N N 123.713 0.042 1 1102 113 113 PRO HA H 4.286 0.010 1 1103 113 113 PRO HB2 H 1.775 0.018 2 1104 113 113 PRO HB3 H 1.775 0.018 2 1105 113 113 PRO HD2 H 3.419 0.000 2 1106 113 113 PRO HD3 H 3.419 0.000 2 1107 113 113 PRO HG2 H 1.321 0.002 2 1108 113 113 PRO HG3 H 1.321 0.002 2 1109 113 113 PRO C C 176.726 0.021 1 1110 113 113 PRO CA C 62.570 0.038 1 1111 113 113 PRO CB C 31.623 0.024 1 1112 113 113 PRO CG C 26.861 0.035 1 1113 114 114 ALA H H 8.638 0.006 1 1114 114 114 ALA HA H 4.109 0.009 1 1115 114 114 ALA HB H 1.418 0.008 1 1116 114 114 ALA C C 177.761 0.009 1 1117 114 114 ALA CA C 53.266 0.023 1 1118 114 114 ALA CB C 18.990 0.042 1 1119 114 114 ALA N N 125.617 0.042 1 1120 115 115 ARG H H 7.610 0.006 1 1121 115 115 ARG HA H 4.267 0.009 1 1122 115 115 ARG HB2 H 1.514 0.008 2 1123 115 115 ARG HB3 H 1.264 0.010 2 1124 115 115 ARG HG2 H 0.234 0.000 2 1125 115 115 ARG HG3 H 0.234 0.000 2 1126 115 115 ARG C C 174.344 0.053 1 1127 115 115 ARG CA C 54.538 0.021 1 1128 115 115 ARG CB C 31.632 0.039 1 1129 115 115 ARG N N 116.400 0.094 1 1130 116 116 GLU H H 8.262 0.006 1 1131 116 116 GLU HA H 4.254 0.012 1 1132 116 116 GLU HB2 H 1.984 0.018 2 1133 116 116 GLU HB3 H 1.802 0.011 2 1134 116 116 GLU HG2 H 2.009 0.005 2 1135 116 116 GLU HG3 H 2.140 0.011 2 1136 116 116 GLU C C 176.157 0.020 1 1137 116 116 GLU CA C 55.967 0.033 1 1138 116 116 GLU CB C 30.443 0.033 1 1139 116 116 GLU CG C 36.624 0.028 1 1140 116 116 GLU N N 121.449 0.037 1 1141 117 117 PHE H H 7.956 0.004 1 1142 117 117 PHE HA H 4.779 0.005 1 1143 117 117 PHE HB2 H 2.882 0.008 2 1144 117 117 PHE HB3 H 3.160 0.008 2 1145 117 117 PHE HD1 H 7.366 0.006 3 1146 117 117 PHE HD2 H 7.366 0.006 3 1147 117 117 PHE HE1 H 7.438 0.004 3 1148 117 117 PHE HE2 H 7.438 0.004 3 1149 117 117 PHE C C 176.509 0.015 1 1150 117 117 PHE CA C 57.411 0.041 1 1151 117 117 PHE CB C 41.169 0.060 1 1152 117 117 PHE N N 121.071 0.047 1 1153 118 118 GLN H H 9.028 0.009 1 1154 118 118 GLN HA H 4.289 0.018 1 1155 118 118 GLN HB2 H 1.444 0.007 2 1156 118 118 GLN HB3 H 1.801 0.007 2 1157 118 118 GLN HE21 H 6.919 0.000 2 1158 118 118 GLN HE22 H 7.597 0.000 2 1159 118 118 GLN HG2 H 2.004 0.014 2 1160 118 118 GLN HG3 H 2.121 0.019 2 1161 118 118 GLN C C 176.557 0.019 1 1162 118 118 GLN CA C 55.997 0.047 1 1163 118 118 GLN CB C 28.941 0.068 1 1164 118 118 GLN CG C 34.004 0.035 1 1165 118 118 GLN N N 122.586 0.059 1 1166 118 118 GLN NE2 N 112.775 0.002 1 1167 119 119 HIS H H 8.654 0.007 1 1168 119 119 HIS HA H 4.358 0.011 1 1169 119 119 HIS HB2 H 3.664 0.005 2 1170 119 119 HIS HB3 H 3.007 0.016 2 1171 119 119 HIS C C 174.052 0.009 1 1172 119 119 HIS CA C 57.480 0.008 1 1173 119 119 HIS CB C 27.110 0.038 1 1174 119 119 HIS N N 111.449 0.047 1 1175 120 120 VAL H H 7.391 0.012 1 1176 120 120 VAL HA H 4.032 0.008 1 1177 120 120 VAL HB H 1.897 0.008 1 1178 120 120 VAL HG1 H 0.791 0.008 1 1179 120 120 VAL HG2 H 0.277 0.012 1 1180 120 120 VAL C C 175.882 0.010 1 1181 120 120 VAL CA C 62.436 0.030 1 1182 120 120 VAL CB C 32.740 0.039 1 1183 120 120 VAL CG1 C 23.277 0.012 2 1184 120 120 VAL CG2 C 23.253 0.027 2 1185 120 120 VAL N N 117.783 0.050 1 1186 121 121 ASP H H 9.620 0.009 1 1187 121 121 ASP HA H 4.595 0.006 1 1188 121 121 ASP HB2 H 2.933 0.006 2 1189 121 121 ASP HB3 H 2.661 0.007 2 1190 121 121 ASP C C 175.647 0.047 1 1191 121 121 ASP CA C 57.191 0.044 1 1192 121 121 ASP CB C 43.855 0.035 1 1193 121 121 ASP N N 127.922 0.043 1 1194 122 122 LYS H H 7.148 0.005 1 1195 122 122 LYS HA H 4.223 0.015 1 1196 122 122 LYS HB2 H 0.391 0.004 2 1197 122 122 LYS HB3 H 0.842 0.011 2 1198 122 122 LYS HD2 H 0.548 0.007 2 1199 122 122 LYS HD3 H 0.548 0.007 2 1200 122 122 LYS HE2 H 2.265 0.010 2 1201 122 122 LYS HE3 H 2.163 0.012 2 1202 122 122 LYS HG2 H 0.324 0.001 2 1203 122 122 LYS HG3 H 0.146 0.004 2 1204 122 122 LYS C C 173.091 0.011 1 1205 122 122 LYS CA C 55.905 0.066 1 1206 122 122 LYS CB C 35.768 0.082 1 1207 122 122 LYS CD C 23.876 0.000 1 1208 122 122 LYS CG C 27.945 0.043 1 1209 122 122 LYS N N 117.359 0.074 1 1210 123 123 TYR H H 8.617 0.007 1 1211 123 123 TYR HA H 5.370 0.006 1 1212 123 123 TYR HB2 H 2.720 0.011 2 1213 123 123 TYR HB3 H 2.761 0.000 2 1214 123 123 TYR HD1 H 7.087 0.004 3 1215 123 123 TYR HD2 H 7.087 0.004 3 1216 123 123 TYR HE1 H 6.885 0.006 3 1217 123 123 TYR HE2 H 6.885 0.006 3 1218 123 123 TYR C C 175.868 0.020 1 1219 123 123 TYR CA C 56.712 0.068 1 1220 123 123 TYR CB C 39.371 0.064 1 1221 123 123 TYR N N 123.943 0.068 1 1222 124 124 VAL H H 8.373 0.011 1 1223 124 124 VAL HA H 4.340 0.006 1 1224 124 124 VAL HB H 1.815 0.011 1 1225 124 124 VAL HG1 H 0.629 0.010 1 1226 124 124 VAL HG2 H 0.629 0.010 1 1227 124 124 VAL C C 174.631 0.053 1 1228 124 124 VAL CA C 59.837 0.004 1 1229 124 124 VAL CB C 34.186 0.047 1 1230 124 124 VAL CG1 C 19.366 0.038 2 1231 124 124 VAL CG2 C 21.384 0.004 2 1232 124 124 VAL N N 119.674 0.048 1 1233 125 125 LEU H H 8.521 0.005 1 1234 125 125 LEU HA H 4.462 0.025 1 1235 125 125 LEU HB2 H 1.666 0.010 2 1236 125 125 LEU HB3 H 1.520 0.012 2 1237 125 125 LEU HD1 H 0.878 0.017 1 1238 125 125 LEU HD2 H 0.878 0.017 1 1239 125 125 LEU C C 176.979 0.020 1 1240 125 125 LEU CA C 55.035 0.017 1 1241 125 125 LEU CB C 42.434 0.049 1 1242 125 125 LEU CD1 C 24.111 0.000 2 1243 125 125 LEU CD2 C 24.064 0.000 2 1244 125 125 LEU CG C 27.725 0.000 1 1245 125 125 LEU N N 125.634 0.053 1 1246 126 126 ASP H H 8.759 0.004 1 1247 126 126 ASP HA H 4.714 0.037 1 1248 126 126 ASP HB2 H 2.761 0.004 2 1249 126 126 ASP HB3 H 2.635 0.017 2 1250 126 126 ASP C C 175.781 0.019 1 1251 126 126 ASP CA C 54.270 0.060 1 1252 126 126 ASP CB C 42.296 0.021 1 1253 126 126 ASP N N 122.395 0.046 1 1254 127 127 ASN H H 8.511 0.008 1 1255 127 127 ASN HA H 4.811 0.010 1 1256 127 127 ASN HB2 H 2.891 0.006 2 1257 127 127 ASN HB3 H 2.891 0.006 2 1258 127 127 ASN HD21 H 7.599 0.000 2 1259 127 127 ASN HD22 H 6.862 0.000 2 1260 127 127 ASN C C 176.380 0.024 1 1261 127 127 ASN CA C 52.904 0.026 1 1262 127 127 ASN CB C 38.797 0.024 1 1263 127 127 ASN N N 121.614 0.056 1 1264 127 127 ASN ND2 N 111.943 0.005 1 1265 128 128 GLY H H 8.748 0.004 1 1266 128 128 GLY HA2 H 4.074 0.024 2 1267 128 128 GLY HA3 H 3.900 0.022 2 1268 128 128 GLY C C 174.995 0.006 1 1269 128 128 GLY CA C 45.921 0.015 1 1270 128 128 GLY N N 108.996 0.052 1 1271 129 129 GLN H H 8.437 0.011 1 1272 129 129 GLN HA H 4.303 0.010 1 1273 129 129 GLN HB2 H 2.123 0.007 2 1274 129 129 GLN HB3 H 1.905 0.016 2 1275 129 129 GLN HE21 H 6.738 0.008 2 1276 129 129 GLN HE22 H 7.543 0.002 2 1277 129 129 GLN HG2 H 2.330 0.012 2 1278 129 129 GLN HG3 H 2.330 0.012 2 1279 129 129 GLN C C 176.701 0.020 1 1280 129 129 GLN CA C 56.343 0.054 1 1281 129 129 GLN CB C 28.956 0.057 1 1282 129 129 GLN CG C 33.876 0.039 1 1283 129 129 GLN N N 119.711 0.063 1 1284 129 129 GLN NE2 N 112.593 0.047 1 1285 130 130 GLY H H 8.608 0.012 1 1286 130 130 GLY HA2 H 4.851 0.000 2 1287 130 130 GLY HA3 H 3.932 0.019 2 1288 130 130 GLY C C 174.561 0.020 1 1289 130 130 GLY CA C 45.533 0.045 1 1290 130 130 GLY N N 109.414 0.038 1 1291 131 131 GLY H H 8.177 0.004 1 1292 131 131 GLY HA2 H 4.788 0.002 2 1293 131 131 GLY HA3 H 3.967 0.014 2 1294 131 131 GLY C C 174.135 0.025 1 1295 131 131 GLY CA C 45.153 0.053 1 1296 131 131 GLY N N 108.455 0.084 1 1297 132 132 ALA H H 8.356 0.011 1 1298 132 132 ALA HA H 4.315 0.009 1 1299 132 132 ALA HB H 1.378 0.020 1 1300 132 132 ALA C C 178.218 0.029 1 1301 132 132 ALA CA C 52.739 0.052 1 1302 132 132 ALA CB C 19.255 0.043 1 1303 132 132 ALA N N 124.122 0.045 1 1304 133 133 GLY H H 8.456 0.008 1 1305 133 133 GLY HA2 H 4.789 0.000 2 1306 133 133 GLY HA3 H 3.980 0.013 2 1307 133 133 GLY C C 174.256 0.057 1 1308 133 133 GLY CA C 45.303 0.040 1 1309 133 133 GLY N N 108.142 0.041 1 1310 134 134 SER H H 8.162 0.014 1 1311 134 134 SER C C 174.252 0.000 1 1312 134 134 SER CA C 58.452 0.000 1 1313 134 134 SER CB C 63.988 0.000 1 1314 134 134 SER N N 115.447 0.052 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Saveframe_category coupling_constants _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D HNHA' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name trPRAI _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 4 ASN H 4 ASN HA 8.50 . . 2.50 2 3JHNHA 10 THR H 10 THR HA 9.51 . . 2.50 3 3JHNHA 14 ASP H 14 ASP HA 10.83 . . 2.50 4 3JHNHA 15 ALA H 15 ALA HA 5.14 . . 2.50 5 3JHNHA 16 LYS H 16 LYS HA 5.93 . . 2.50 6 3JHNHA 17 ALA H 17 ALA HA 4.11 . . 2.50 7 3JHNHA 18 ALA H 18 ALA HA 4.82 . . 2.50 8 3JHNHA 19 TYR H 19 TYR HA 4.25 . . 2.50 9 3JHNHA 20 ASP H 20 ASP HA 1.13 . . 2.50 10 3JHNHA 21 ALA H 21 ALA HA 7.07 . . 2.50 11 3JHNHA 22 GLY H 22 GLY HA2 7.59 . . 2.50 12 3JHNHA 22 GLY H 22 GLY HA3 5.09 . . 2.50 13 3JHNHA 23 ALA H 23 ALA HA 4.95 . . 2.50 14 3JHNHA 31 VAL H 31 VAL HA 7.39 . . 2.50 15 3JHNHA 33 THR H 33 THR HA 8.11 . . 2.50 16 3JHNHA 34 SER H 34 SER HA 5.41 . . 2.50 17 3JHNHA 36 ARG H 36 ARG HA 10.87 . . 2.50 18 3JHNHA 38 VAL H 38 VAL HA 12.25 . . 2.50 19 3JHNHA 39 ASN H 39 ASN HA 11.63 . . 2.50 20 3JHNHA 42 GLN H 42 GLN HA 4.95 . . 2.50 21 3JHNHA 43 ALA H 43 ALA HA 3.54 . . 2.50 22 3JHNHA 44 GLN H 44 GLN HA 3.93 . . 2.50 23 3JHNHA 45 GLU H 45 GLU HA 5.52 . . 2.50 24 3JHNHA 46 VAL H 46 VAL HA 3.43 . . 2.50 25 3JHNHA 47 MET H 47 MET HA 3.28 . . 2.50 26 3JHNHA 48 ALA H 48 ALA HA 12.06 . . 2.50 27 3JHNHA 49 ALA H 49 ALA HA 5.00 . . 2.50 28 3JHNHA 50 ALA H 50 ALA HA 6.23 . . 2.50 29 3JHNHA 52 LEU H 52 LEU HA 9.28 . . 2.50 30 3JHNHA 53 GLN H 53 GLN HA 3.49 . . 2.50 31 3JHNHA 54 TYR H 54 TYR HA 4.75 . . 2.50 32 3JHNHA 55 VAL H 55 VAL HA 8.77 . . 2.50 33 3JHNHA 57 VAL H 57 VAL HA 8.24 . . 2.50 34 3JHNHA 60 ASN H 60 ASN HA 5.28 . . 2.50 35 3JHNHA 61 HIS H 61 HIS HA 6.85 . . 2.50 36 3JHNHA 62 ASP H 62 ASP HA 3.29 . . 2.50 37 3JHNHA 63 ILE H 63 ILE HA 6.10 . . 2.50 38 3JHNHA 64 ALA H 64 ALA HA 4.35 . . 2.50 39 3JHNHA 66 VAL H 66 VAL HA 5.08 . . 2.50 40 3JHNHA 67 VAL H 67 VAL HA 5.38 . . 2.50 41 3JHNHA 68 ASP H 68 ASP HA 5.63 . . 2.50 42 3JHNHA 69 LYS H 69 LYS HA 4.79 . . 2.50 43 3JHNHA 70 ALA H 70 ALA HA 5.90 . . 2.50 44 3JHNHA 72 VAL H 72 VAL HA 4.76 . . 2.50 45 3JHNHA 73 LEU H 73 LEU HA 9.68 . . 2.50 46 3JHNHA 74 SER H 74 SER HA 6.33 . . 2.50 47 3JHNHA 75 LEU H 75 LEU HA 5.99 . . 2.50 48 3JHNHA 76 ALA H 76 ALA HA 8.29 . . 2.50 49 3JHNHA 78 VAL H 78 VAL HA 9.84 . . 2.50 50 3JHNHA 86 GLN H 86 GLN HA 0.72 . . 2.50 51 3JHNHA 89 ILE H 89 ILE HA 3.74 . . 2.50 52 3JHNHA 90 ASP H 90 ASP HA 5.36 . . 2.50 53 3JHNHA 91 THR H 91 THR HA 6.71 . . 2.50 54 3JHNHA 92 LEU H 92 LEU HA 4.25 . . 2.50 55 3JHNHA 93 ARG H 93 ARG HA 2.15 . . 2.50 56 3JHNHA 95 ALA H 95 ALA HA 6.83 . . 2.50 57 3JHNHA 96 LEU H 96 LEU HA 4.53 . . 2.50 58 3JHNHA 99 HIS H 99 HIS HA 7.53 . . 2.50 59 3JHNHA 100 VAL H 100 VAL HA 7.96 . . 2.50 60 3JHNHA 101 ALA H 101 ALA HA 11.78 . . 2.50 61 3JHNHA 102 ILE H 102 ILE HA 5.06 . . 2.50 62 3JHNHA 104 LYS H 104 LYS HA 8.47 . . 2.50 63 3JHNHA 107 SER H 107 SER HA 7.73 . . 2.50 64 3JHNHA 108 VAL H 108 VAL HA 4.79 . . 2.50 65 3JHNHA 110 GLU H 110 GLU HA 1.35 . . 2.50 66 3JHNHA 111 THR H 111 THR HA 6.25 . . 2.50 67 3JHNHA 112 LEU H 112 LEU HA 12.05 . . 2.50 68 3JHNHA 114 ALA H 114 ALA HA 9.27 . . 2.50 69 3JHNHA 115 ARG H 115 ARG HA 5.89 . . 2.50 70 3JHNHA 116 GLU H 116 GLU HA 11.96 . . 2.50 71 3JHNHA 117 PHE H 117 PHE HA 11.10 . . 2.50 72 3JHNHA 121 ASP H 121 ASP HA 7.38 . . 2.50 73 3JHNHA 126 ASP H 126 ASP HA 12.29 . . 2.50 74 3JHNHA 132 ALA H 132 ALA HA 3.67 . . 2.50 stop_ save_