data_4704 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4704 _Entry.Title ; Analysis of the dynamic properties of Bacillus circulans xylanase upon formation of a covalent glycosyl-enzyme intermediate ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2000-03-30 _Entry.Accession_date 2000-03-30 _Entry.Last_release_date 2000-05-08 _Entry.Original_release_date 2000-05-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Gregory Connelly . P. . 4704 2 Stephen Withers . G. . 4704 3 Lawrence McIntosh . P. . 4704 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4704 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 177 4704 '13C chemical shifts' 341 4704 '15N chemical shifts' 177 4704 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2000-05-08 2000-03-30 original author . 4704 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4705 2FXb-BCX 4704 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4704 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Analysis of the dynamic properties of Bacillus circulans xylanase upon formation of a covalent glycosyl-enzyme intermediate ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein Science' _Citation.Journal_volume 9 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 512 _Citation.Page_last 524 _Citation.Year 2000 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Gregory Connelly . P. . 4704 1 2 Stephen Withers . G. . 4704 1 3 Lawrence McIntosh . P. . 4704 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '1H and 15N assigned chemical shifts' 4704 1 'BCX (Bacillus circulans xylanase)' 4704 1 'Order parameters' 4704 1 'Relaxation dynamics' 4704 1 Xylanase 4704 1 'Glycosyl-enzyme intermediate' 4704 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4704 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8762143 _Citation.Full_citation . _Citation.Title 'Secondary structure and NMR assignments of Bacillus circulans xylanase.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 5 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0961-8368 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1118 _Citation.Page_last 1135 _Citation.Year 1996 _Citation.Details ; Bacillus circulans xylanase (BCX) is a member of the family of low molecular weight endo-beta-(1,4)-xylanases. The main-chain 1H, 13C, and 15N resonances of this 20.4-kDa enzyme were assigned using heteronuclear NMR experiments recorded on a combination of selectively and uniformly labeled protein samples. Using chemical shift, NOE, J coupling, and amide hydrogen exchange information, 14 beta-strands, arranged in a network of three beta-sheets, and a single alpha-helix were identified in BCX. The NMR-derived secondary structure and beta-sheet topology agree closely with that observed in the crystal structure of this protein. The HN of Ile 118 has a strongly upfield-shifted resonance at 4.03 ppm, indicative of a potential amide-aromatic hydrogen bond to the indole ring of Trp 71. This interaction, which is conserved in all low molecular weight xylanases of known structure, may play an important role in establishing the active site conformation of these enzymes. Following hen egg white and bacteriophage T4 lysozymes, B. circulans xylanase represents the third family of beta-glycanases for which extensive NMR assignments have been reported. These assignments provide the background for detailed studies of the mechanism of carbohydrate recognition and hydrolysis by this bacterial xylanase. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'L. A.' Plesniak L. A. . 4704 2 2 'W. W.' Wakarchuk W. W. . 4704 2 3 'L. P.' McIntosh L. P. . 4704 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_BCX _Assembly.Sf_category assembly _Assembly.Sf_framecode system_BCX _Assembly.Entry_ID 4704 _Assembly.ID 1 _Assembly.Name xylanase _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 3.2.1.8 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4704 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 BCX 1 $BCX . . . native . . . . . 4704 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID xylanase system 4704 1 BCX abbreviation 4704 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'hydrolyzes beta-1,4 linkages in xylan' 4704 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BCX _Entity.Sf_category entity _Entity.Sf_framecode BCX _Entity.Entry_ID 4704 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name xylanase _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ASTDYWQNWTDGGGIVNAVN GSGGNYSVNWSNTGNFVVGK GWTTGSPFRTINYNAGVWAP NGNGYLTLYGWTRSPLIEYY VVDSWGTYRPTGTYKGTVKS DGGTYDIYTTTRYNAPSIDG DRTTFTQYWSVRQTKRPTGS NATITFSNHVNAWKSHGMNL GSNWAYQVMATEGYQSSGSS NVTVW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 185 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 20396 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4705 . xylanase . . . . . 100.00 185 100.00 100.00 2.83e-125 . . . . 4704 1 2 no PDB 1AXK . "Engineered Bacillus Bifunctional Enzyme Gluxyn-1" . . . . . 100.00 394 99.46 100.00 1.38e-122 . . . . 4704 1 3 no PDB 1BCX . "Mutational And Crystallographic Analyses Of The Active Site Residues Of The Bacillus Circulans Xylanase" . . . . . 100.00 185 98.38 99.46 3.04e-123 . . . . 4704 1 4 no PDB 1BVV . "Sugar Ring Distortion In The Glycosyl-Enzyme Intermediate Of A Family G11 XYLANASE" . . . . . 100.00 185 98.92 100.00 2.02e-124 . . . . 4704 1 5 no PDB 1C5H . "Hydrogen Bonding And Catalysis: An Unexpected Explanation For How A Single Amino Acid Substitution Can Change The Ph Optimum Of" . . . . . 100.00 185 98.38 100.00 6.65e-124 . . . . 4704 1 6 no PDB 1C5I . "Hydrogen Bonding And Catalysis: An Unexpected Explanation For How A Single Amino Acid Substitution Can Change The Ph Optimum Of" . . . . . 100.00 185 98.38 100.00 6.65e-124 . . . . 4704 1 7 no PDB 1HV0 . "Dissecting Electrostatic Interactions And The Ph-Dependent Activity Of A Family 11 Glycosidase" . . . . . 100.00 185 98.38 100.00 4.95e-124 . . . . 4704 1 8 no PDB 1HV1 . "Dissecting Electrostatic Interactions And The Ph-Dependent Activity Of A Family 11 Glycosidase" . . . . . 100.00 185 98.38 99.46 1.67e-123 . . . . 4704 1 9 no PDB 1XNB . "High-Resolution Structures Of Xylanases From B. Circulans And T. Harzianum Identify A New Folding Pattern And Implications For " . . . . . 100.00 185 98.92 100.00 2.02e-124 . . . . 4704 1 10 no PDB 1XNC . "Thermostabilization Of The Bacillus Circulans Xylanase, By The Introduction Of Disulfide Bonds" . . . . . 100.00 185 97.84 98.92 4.81e-123 . . . . 4704 1 11 no PDB 1XXN . "Crystal Structure Of A Mesophilic Xylanase A From Bacillus Subtilis 1a1" . . . . . 100.00 185 99.46 100.00 7.23e-125 . . . . 4704 1 12 no PDB 2B42 . "Crystal Structure Of The Triticum Xylanse Inhibitor-I In Complex With Bacillus Subtilis Xylanase" . . . . . 100.00 185 98.92 100.00 2.02e-124 . . . . 4704 1 13 no PDB 2B45 . "Crystal Structure Of An Engineered Uninhibited Bacillus Subtilis Xylanase In Free State" . . . . . 100.00 185 97.84 98.92 6.35e-122 . . . . 4704 1 14 no PDB 2B46 . "Crystal Structure Of An Engineered Uninhibited Bacillus Subtilis Xylanase In Substrate Bound State" . . . . . 100.00 185 98.38 98.92 2.22e-122 . . . . 4704 1 15 no PDB 2BVV . "Sugar Ring Distortion In The Glycosyl-Enzyme Intermediate Of A Family G11 XYLANASE" . . . . . 100.00 185 98.38 100.00 4.95e-124 . . . . 4704 1 16 no PDB 2DCY . "Crystal Structure Of Bacillus Subtilis Family-11 Xylanase" . . . . . 100.00 185 99.46 100.00 7.23e-125 . . . . 4704 1 17 no PDB 2DCZ . "Thermal Stabilization Of Bacillus Subtilis Family-11 Xylanase By Directed Evolution" . . . . . 100.00 185 97.84 98.38 1.89e-122 . . . . 4704 1 18 no PDB 2QZ3 . "Crystal Structure Of A Glycoside Hydrolase Family 11 Xylanase From Bacillus Subtilis In Complex With Xylotetraose" . . . . . 100.00 185 98.92 99.46 6.03e-124 . . . . 4704 1 19 no PDB 2Z79 . "High Resolution Crystal Structure Of A Glycoside Hydrolase Family 11 Xylanase Of Bacillus Subtilis" . . . . . 100.00 185 98.92 99.46 6.03e-124 . . . . 4704 1 20 no PDB 3EXU . "A Glycoside Hydrolase Family 11 Xylanase With An Extended Thumb Region" . . . . . 100.00 185 98.38 98.92 2.22e-122 . . . . 4704 1 21 no PDB 3HD8 . "Crystal Structure Of The Triticum Aestivum Xylanase Inhibitor-Iia In Complex With Bacillus Subtilis Xylanase" . . . . . 100.00 185 98.92 100.00 2.02e-124 . . . . 4704 1 22 no PDB 3VZJ . "Crystal Structure Of The Bacillus Circulans Endo-beta-(1,4)-xylanase (bcx) E172h Mutant" . . . . . 100.00 185 98.38 99.46 1.38e-123 . . . . 4704 1 23 no PDB 3VZK . "Crystal Structure Of The Bacillus Circulans Endo-beta-(1,4)-xylanase (bcx) N35e Mutant" . . . . . 100.00 185 98.38 99.46 9.75e-124 . . . . 4704 1 24 no PDB 3VZL . "Crystal Structure Of The Bacillus Circulans Endo-beta-(1,4)-xylanase (bcx) N35h Mutant" . . . . . 100.00 185 98.38 100.00 9.24e-124 . . . . 4704 1 25 no PDB 3VZM . "Crystal Structure Of The Bacillus Circulans Endo-beta-(1,4)-xylanase (bcx) E172h Mutant With Glu78 Covalently Bonded To 2-deoxy" . . . . . 100.00 185 98.38 99.46 1.38e-123 . . . . 4704 1 26 no PDB 3VZN . "Crystal Structure Of The Bacillus Circulans Endo-beta-(1,4)-xylanase (bcx) N35e Mutant With Glu78 Covalently Bonded To 2-deoxy-" . . . . . 100.00 185 98.38 99.46 9.75e-124 . . . . 4704 1 27 no PDB 3VZO . "Crystal Structure Of The Bacillus Circulans Endo-beta-(1,4)-xylanase (bcx) N35h Mutant With Glu78 Covalently Bonded To 2-deoxy-" . . . . . 100.00 185 98.38 100.00 9.24e-124 . . . . 4704 1 28 no DBJ BAH28803 . "xylanase [Bacillus subtilis]" . . . . . 100.00 213 100.00 100.00 1.50e-126 . . . . 4704 1 29 no DBJ BAM52542 . "endo-1,4-beta-xylanase [Bacillus subtilis BEST7613]" . . . . . 100.00 213 99.46 100.00 4.18e-126 . . . . 4704 1 30 no DBJ BAM58117 . "endo-1,4-beta-xylanase [Bacillus subtilis BEST7003]" . . . . . 100.00 213 99.46 100.00 4.18e-126 . . . . 4704 1 31 no EMBL CAA30553 . "unnamed protein product [Bacillus circulans]" . . . . . 100.00 213 98.92 100.00 1.12e-125 . . . . 4704 1 32 no EMBL CAA41783 . "endo-1, 4-beta-xylanase [Bacillus sp. YA-14]" . . . . . 100.00 213 99.46 100.00 6.13e-126 . . . . 4704 1 33 no EMBL CAA84276 . "xylanase [Bacillus subtilis]" . . . . . 100.00 213 99.46 100.00 7.14e-126 . . . . 4704 1 34 no EMBL CAB13776 . "endo-1,4-beta-xylanase [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 213 99.46 100.00 4.18e-126 . . . . 4704 1 35 no EMBL CCU58510 . "Chain A, Crystal Structure Of A Mesophilic Xylanase A From Bacillus Subtilis 1a1 [Bacillus subtilis E1]" . . . . . 100.00 213 100.00 100.00 1.50e-126 . . . . 4704 1 36 no GB AAA22897 . "xylanase (EC 3.2.1.8) [Bacillus subtilis]" . . . . . 100.00 213 99.46 100.00 4.18e-126 . . . . 4704 1 37 no GB AAB84458 . "xylanase [Bacillus subtilis]" . . . . . 100.00 213 99.46 100.00 4.18e-126 . . . . 4704 1 38 no GB AAM08359 . "endo-1,4-xylanase [Bacillus subtilis]" . . . . . 100.00 213 98.92 99.46 6.93e-125 . . . . 4704 1 39 no GB AAM08360 . "endo-1,4-xylanase [Bacillus circulans]" . . . . . 100.00 213 98.92 98.92 4.96e-124 . . . . 4704 1 40 no GB AAW83159 . "1,4-beta-xylanase, partial [synthetic construct]" . . . . . 100.00 185 99.46 100.00 7.23e-125 . . . . 4704 1 41 no PRF 1209158A . xylanase . . . . . 100.00 213 99.46 100.00 4.18e-126 . . . . 4704 1 42 no REF NP_389765 . "endo-1,4-beta-xylanase A [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 213 99.46 100.00 4.18e-126 . . . . 4704 1 43 no REF WP_003231377 . "MULTISPECIES: endo-1,4-beta-xylanase A [Bacillus]" . . . . . 100.00 213 99.46 100.00 4.18e-126 . . . . 4704 1 44 no REF WP_014477026 . "endo-1,4-beta-xylanase A [Bacillus subtilis]" . . . . . 100.00 213 98.92 100.00 1.83e-125 . . . . 4704 1 45 no REF WP_014664226 . "endo-1,4-beta-xylanase [Bacillus sp. JS]" . . . . . 100.00 213 98.38 99.46 7.99e-125 . . . . 4704 1 46 no REF WP_015251938 . "MULTISPECIES: endo-1,4-beta-xylanase A [Bacillus]" . . . . . 100.00 213 100.00 100.00 1.50e-126 . . . . 4704 1 47 no SP P09850 . "RecName: Full=Endo-1,4-beta-xylanase; Short=Xylanase; AltName: Full=1,4-beta-D-xylan xylanohydrolase; Flags: Precursor" . . . . . 100.00 213 98.92 100.00 1.12e-125 . . . . 4704 1 48 no SP P18429 . "RecName: Full=Endo-1,4-beta-xylanase A; Short=Xylanase A; AltName: Full=1,4-beta-D-xylan xylanohydrolase A; Flags: Precursor" . . . . . 100.00 213 99.46 100.00 4.18e-126 . . . . 4704 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID xylanase common 4704 1 BCX abbreviation 4704 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 4704 1 2 . SER . 4704 1 3 . THR . 4704 1 4 . ASP . 4704 1 5 . TYR . 4704 1 6 . TRP . 4704 1 7 . GLN . 4704 1 8 . ASN . 4704 1 9 . TRP . 4704 1 10 . THR . 4704 1 11 . ASP . 4704 1 12 . GLY . 4704 1 13 . GLY . 4704 1 14 . GLY . 4704 1 15 . ILE . 4704 1 16 . VAL . 4704 1 17 . ASN . 4704 1 18 . ALA . 4704 1 19 . VAL . 4704 1 20 . ASN . 4704 1 21 . GLY . 4704 1 22 . SER . 4704 1 23 . GLY . 4704 1 24 . GLY . 4704 1 25 . ASN . 4704 1 26 . TYR . 4704 1 27 . SER . 4704 1 28 . VAL . 4704 1 29 . ASN . 4704 1 30 . TRP . 4704 1 31 . SER . 4704 1 32 . ASN . 4704 1 33 . THR . 4704 1 34 . GLY . 4704 1 35 . ASN . 4704 1 36 . PHE . 4704 1 37 . VAL . 4704 1 38 . VAL . 4704 1 39 . GLY . 4704 1 40 . LYS . 4704 1 41 . GLY . 4704 1 42 . TRP . 4704 1 43 . THR . 4704 1 44 . THR . 4704 1 45 . GLY . 4704 1 46 . SER . 4704 1 47 . PRO . 4704 1 48 . PHE . 4704 1 49 . ARG . 4704 1 50 . THR . 4704 1 51 . ILE . 4704 1 52 . ASN . 4704 1 53 . TYR . 4704 1 54 . ASN . 4704 1 55 . ALA . 4704 1 56 . GLY . 4704 1 57 . VAL . 4704 1 58 . TRP . 4704 1 59 . ALA . 4704 1 60 . PRO . 4704 1 61 . ASN . 4704 1 62 . GLY . 4704 1 63 . ASN . 4704 1 64 . GLY . 4704 1 65 . TYR . 4704 1 66 . LEU . 4704 1 67 . THR . 4704 1 68 . LEU . 4704 1 69 . TYR . 4704 1 70 . GLY . 4704 1 71 . TRP . 4704 1 72 . THR . 4704 1 73 . ARG . 4704 1 74 . SER . 4704 1 75 . PRO . 4704 1 76 . LEU . 4704 1 77 . ILE . 4704 1 78 . GLU . 4704 1 79 . TYR . 4704 1 80 . TYR . 4704 1 81 . VAL . 4704 1 82 . VAL . 4704 1 83 . ASP . 4704 1 84 . SER . 4704 1 85 . TRP . 4704 1 86 . GLY . 4704 1 87 . THR . 4704 1 88 . TYR . 4704 1 89 . ARG . 4704 1 90 . PRO . 4704 1 91 . THR . 4704 1 92 . GLY . 4704 1 93 . THR . 4704 1 94 . TYR . 4704 1 95 . LYS . 4704 1 96 . GLY . 4704 1 97 . THR . 4704 1 98 . VAL . 4704 1 99 . LYS . 4704 1 100 . SER . 4704 1 101 . ASP . 4704 1 102 . GLY . 4704 1 103 . GLY . 4704 1 104 . THR . 4704 1 105 . TYR . 4704 1 106 . ASP . 4704 1 107 . ILE . 4704 1 108 . TYR . 4704 1 109 . THR . 4704 1 110 . THR . 4704 1 111 . THR . 4704 1 112 . ARG . 4704 1 113 . TYR . 4704 1 114 . ASN . 4704 1 115 . ALA . 4704 1 116 . PRO . 4704 1 117 . SER . 4704 1 118 . ILE . 4704 1 119 . ASP . 4704 1 120 . GLY . 4704 1 121 . ASP . 4704 1 122 . ARG . 4704 1 123 . THR . 4704 1 124 . THR . 4704 1 125 . PHE . 4704 1 126 . THR . 4704 1 127 . GLN . 4704 1 128 . TYR . 4704 1 129 . TRP . 4704 1 130 . SER . 4704 1 131 . VAL . 4704 1 132 . ARG . 4704 1 133 . GLN . 4704 1 134 . THR . 4704 1 135 . LYS . 4704 1 136 . ARG . 4704 1 137 . PRO . 4704 1 138 . THR . 4704 1 139 . GLY . 4704 1 140 . SER . 4704 1 141 . ASN . 4704 1 142 . ALA . 4704 1 143 . THR . 4704 1 144 . ILE . 4704 1 145 . THR . 4704 1 146 . PHE . 4704 1 147 . SER . 4704 1 148 . ASN . 4704 1 149 . HIS . 4704 1 150 . VAL . 4704 1 151 . ASN . 4704 1 152 . ALA . 4704 1 153 . TRP . 4704 1 154 . LYS . 4704 1 155 . SER . 4704 1 156 . HIS . 4704 1 157 . GLY . 4704 1 158 . MET . 4704 1 159 . ASN . 4704 1 160 . LEU . 4704 1 161 . GLY . 4704 1 162 . SER . 4704 1 163 . ASN . 4704 1 164 . TRP . 4704 1 165 . ALA . 4704 1 166 . TYR . 4704 1 167 . GLN . 4704 1 168 . VAL . 4704 1 169 . MET . 4704 1 170 . ALA . 4704 1 171 . THR . 4704 1 172 . GLU . 4704 1 173 . GLY . 4704 1 174 . TYR . 4704 1 175 . GLN . 4704 1 176 . SER . 4704 1 177 . SER . 4704 1 178 . GLY . 4704 1 179 . SER . 4704 1 180 . SER . 4704 1 181 . ASN . 4704 1 182 . VAL . 4704 1 183 . THR . 4704 1 184 . VAL . 4704 1 185 . TRP . 4704 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 4704 1 . SER 2 2 4704 1 . THR 3 3 4704 1 . ASP 4 4 4704 1 . TYR 5 5 4704 1 . TRP 6 6 4704 1 . GLN 7 7 4704 1 . ASN 8 8 4704 1 . TRP 9 9 4704 1 . THR 10 10 4704 1 . ASP 11 11 4704 1 . GLY 12 12 4704 1 . GLY 13 13 4704 1 . GLY 14 14 4704 1 . ILE 15 15 4704 1 . VAL 16 16 4704 1 . ASN 17 17 4704 1 . ALA 18 18 4704 1 . VAL 19 19 4704 1 . ASN 20 20 4704 1 . GLY 21 21 4704 1 . SER 22 22 4704 1 . GLY 23 23 4704 1 . GLY 24 24 4704 1 . ASN 25 25 4704 1 . TYR 26 26 4704 1 . SER 27 27 4704 1 . VAL 28 28 4704 1 . ASN 29 29 4704 1 . TRP 30 30 4704 1 . SER 31 31 4704 1 . ASN 32 32 4704 1 . THR 33 33 4704 1 . GLY 34 34 4704 1 . ASN 35 35 4704 1 . PHE 36 36 4704 1 . VAL 37 37 4704 1 . VAL 38 38 4704 1 . GLY 39 39 4704 1 . LYS 40 40 4704 1 . GLY 41 41 4704 1 . TRP 42 42 4704 1 . THR 43 43 4704 1 . THR 44 44 4704 1 . GLY 45 45 4704 1 . SER 46 46 4704 1 . PRO 47 47 4704 1 . PHE 48 48 4704 1 . ARG 49 49 4704 1 . THR 50 50 4704 1 . ILE 51 51 4704 1 . ASN 52 52 4704 1 . TYR 53 53 4704 1 . ASN 54 54 4704 1 . ALA 55 55 4704 1 . GLY 56 56 4704 1 . VAL 57 57 4704 1 . TRP 58 58 4704 1 . ALA 59 59 4704 1 . PRO 60 60 4704 1 . ASN 61 61 4704 1 . GLY 62 62 4704 1 . ASN 63 63 4704 1 . GLY 64 64 4704 1 . TYR 65 65 4704 1 . LEU 66 66 4704 1 . THR 67 67 4704 1 . LEU 68 68 4704 1 . TYR 69 69 4704 1 . GLY 70 70 4704 1 . TRP 71 71 4704 1 . THR 72 72 4704 1 . ARG 73 73 4704 1 . SER 74 74 4704 1 . PRO 75 75 4704 1 . LEU 76 76 4704 1 . ILE 77 77 4704 1 . GLU 78 78 4704 1 . TYR 79 79 4704 1 . TYR 80 80 4704 1 . VAL 81 81 4704 1 . VAL 82 82 4704 1 . ASP 83 83 4704 1 . SER 84 84 4704 1 . TRP 85 85 4704 1 . GLY 86 86 4704 1 . THR 87 87 4704 1 . TYR 88 88 4704 1 . ARG 89 89 4704 1 . PRO 90 90 4704 1 . THR 91 91 4704 1 . GLY 92 92 4704 1 . THR 93 93 4704 1 . TYR 94 94 4704 1 . LYS 95 95 4704 1 . GLY 96 96 4704 1 . THR 97 97 4704 1 . VAL 98 98 4704 1 . LYS 99 99 4704 1 . SER 100 100 4704 1 . ASP 101 101 4704 1 . GLY 102 102 4704 1 . GLY 103 103 4704 1 . THR 104 104 4704 1 . TYR 105 105 4704 1 . ASP 106 106 4704 1 . ILE 107 107 4704 1 . TYR 108 108 4704 1 . THR 109 109 4704 1 . THR 110 110 4704 1 . THR 111 111 4704 1 . ARG 112 112 4704 1 . TYR 113 113 4704 1 . ASN 114 114 4704 1 . ALA 115 115 4704 1 . PRO 116 116 4704 1 . SER 117 117 4704 1 . ILE 118 118 4704 1 . ASP 119 119 4704 1 . GLY 120 120 4704 1 . ASP 121 121 4704 1 . ARG 122 122 4704 1 . THR 123 123 4704 1 . THR 124 124 4704 1 . PHE 125 125 4704 1 . THR 126 126 4704 1 . GLN 127 127 4704 1 . TYR 128 128 4704 1 . TRP 129 129 4704 1 . SER 130 130 4704 1 . VAL 131 131 4704 1 . ARG 132 132 4704 1 . GLN 133 133 4704 1 . THR 134 134 4704 1 . LYS 135 135 4704 1 . ARG 136 136 4704 1 . PRO 137 137 4704 1 . THR 138 138 4704 1 . GLY 139 139 4704 1 . SER 140 140 4704 1 . ASN 141 141 4704 1 . ALA 142 142 4704 1 . THR 143 143 4704 1 . ILE 144 144 4704 1 . THR 145 145 4704 1 . PHE 146 146 4704 1 . SER 147 147 4704 1 . ASN 148 148 4704 1 . HIS 149 149 4704 1 . VAL 150 150 4704 1 . ASN 151 151 4704 1 . ALA 152 152 4704 1 . TRP 153 153 4704 1 . LYS 154 154 4704 1 . SER 155 155 4704 1 . HIS 156 156 4704 1 . GLY 157 157 4704 1 . MET 158 158 4704 1 . ASN 159 159 4704 1 . LEU 160 160 4704 1 . GLY 161 161 4704 1 . SER 162 162 4704 1 . ASN 163 163 4704 1 . TRP 164 164 4704 1 . ALA 165 165 4704 1 . TYR 166 166 4704 1 . GLN 167 167 4704 1 . VAL 168 168 4704 1 . MET 169 169 4704 1 . ALA 170 170 4704 1 . THR 171 171 4704 1 . GLU 172 172 4704 1 . GLY 173 173 4704 1 . TYR 174 174 4704 1 . GLN 175 175 4704 1 . SER 176 176 4704 1 . SER 177 177 4704 1 . GLY 178 178 4704 1 . SER 179 179 4704 1 . SER 180 180 4704 1 . ASN 181 181 4704 1 . VAL 182 182 4704 1 . THR 183 183 4704 1 . VAL 184 184 4704 1 . TRP 185 185 4704 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4704 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $BCX . 1397 organism . 'Bacillus circulans' 'Bacillus circulans' . . Eubacteria . Bacillus circulans . . . . . . . . . . . . . . . . . . . . . 4704 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 4704 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $BCX . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli K12 . . . . . . . . . . . . plasmid . . . . . . . . . 4704 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_apo-BCX _Sample.Sf_category sample _Sample.Sf_framecode apo-BCX _Sample.Entry_ID 4704 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 xylanase '[U-99% 13C; U-99% 15N]' . . 1 $BCX . . 0.9 . . mM . . . . 4704 1 stop_ save_ ####################### # Sample conditions # ####################### save_Conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Conditions_1 _Sample_condition_list.Entry_ID 4704 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.7 0.1 n/a 4704 1 temperature 303 1 K 4704 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 4704 _Software.ID 1 _Software.Name Felix _Software.Version 95 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID ; data processing peak assignments ; 4704 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4704 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4704 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian Unity . 500 . . . 4704 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 4704 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 HNCACB . . . . . . . . . . . 1 $apo-BCX . . . 1 $Conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4704 1 2 CBCACONH . . . . . . . . . . . 1 $apo-BCX . . . 1 $Conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4704 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4704 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4704 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name CBCACONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Felix _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4704 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Referenced to 2.9 M NH4Cl in 1 M HCl at 29.43 ppm. This yields 15N shifts 1.6 ppm greater than obtained using liquid NH3 HN, N, CA, and CB shifts for the free (apo) BCX, as originally reported in Plesniak, Wakarchuk, and McIntosh, Protein Science, 5, 1118-1135, 1996 HN, N, CA, and CB shifts for BCX covalently modified with 2-deoxy-2fluoro-xylobiose at Glu78 (2FXb-BCX). These shifts correspond to the primary reference of Connelly, Withers, and McIntosh, Protein Science. Original assignments reported in Plesniak, Wakarchuk and McIntosh, Protein Sceince, 5: 1118-1135 (1996) ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct . external_to_the_sample cylindrical parallel_to_Bo . . . . . . 4704 1 C 13 DSS 'methyl carbons' . . . . ppm 0.00 external direct . external_to_the_sample cylindrical parallel_to_Bo . . . . . . 4704 1 N 15 NH4Cl nitrogen . . . . ppm 29.43 external direct . external_to_the_sample cylindrical parallel_to_Bo . . . . . . 4704 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_chemical_shift_assignment_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_one _Assigned_chem_shift_list.Entry_ID 4704 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 HNCACB 1 $apo-BCX . 4704 1 2 CBCACONH 1 $apo-BCX . 4704 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 THR H H 1 8.370 0.020 . 1 . . . . . . . . 4704 1 2 . 1 1 3 3 THR CA C 13 61.700 0.300 . 1 . . . . . . . . 4704 1 3 . 1 1 3 3 THR CB C 13 69.700 0.300 . 1 . . . . . . . . 4704 1 4 . 1 1 3 3 THR N N 15 116.300 0.200 . 1 . . . . . . . . 4704 1 5 . 1 1 4 4 ASP H H 1 8.020 0.020 . 1 . . . . . . . . 4704 1 6 . 1 1 4 4 ASP CA C 13 53.600 0.300 . 1 . . . . . . . . 4704 1 7 . 1 1 4 4 ASP CB C 13 42.300 0.300 . 1 . . . . . . . . 4704 1 8 . 1 1 4 4 ASP N N 15 120.400 0.200 . 1 . . . . . . . . 4704 1 9 . 1 1 5 5 TYR H H 1 7.840 0.020 . 1 . . . . . . . . 4704 1 10 . 1 1 5 5 TYR CA C 13 58.400 0.300 . 1 . . . . . . . . 4704 1 11 . 1 1 5 5 TYR CB C 13 42.300 0.300 . 1 . . . . . . . . 4704 1 12 . 1 1 5 5 TYR N N 15 122.200 0.200 . 1 . . . . . . . . 4704 1 13 . 1 1 6 6 TRP H H 1 7.400 0.020 . 1 . . . . . . . . 4704 1 14 . 1 1 6 6 TRP CA C 13 54.600 0.300 . 1 . . . . . . . . 4704 1 15 . 1 1 6 6 TRP CB C 13 32.900 0.300 . 1 . . . . . . . . 4704 1 16 . 1 1 6 6 TRP N N 15 133.600 0.200 . 1 . . . . . . . . 4704 1 17 . 1 1 7 7 GLN H H 1 8.130 0.020 . 1 . . . . . . . . 4704 1 18 . 1 1 7 7 GLN CA C 13 52.600 0.300 . 1 . . . . . . . . 4704 1 19 . 1 1 7 7 GLN CB C 13 30.000 0.300 . 1 . . . . . . . . 4704 1 20 . 1 1 7 7 GLN N N 15 128.900 0.200 . 1 . . . . . . . . 4704 1 21 . 1 1 8 8 ASN H H 1 7.980 0.020 . 1 . . . . . . . . 4704 1 22 . 1 1 8 8 ASN CA C 13 52.600 0.300 . 1 . . . . . . . . 4704 1 23 . 1 1 8 8 ASN CB C 13 37.300 0.300 . 1 . . . . . . . . 4704 1 24 . 1 1 8 8 ASN N N 15 125.400 0.200 . 1 . . . . . . . . 4704 1 25 . 1 1 9 9 TRP H H 1 8.600 0.020 . 1 . . . . . . . . 4704 1 26 . 1 1 9 9 TRP CA C 13 57.500 0.300 . 1 . . . . . . . . 4704 1 27 . 1 1 9 9 TRP CB C 13 31.500 0.300 . 1 . . . . . . . . 4704 1 28 . 1 1 9 9 TRP N N 15 127.500 0.200 . 1 . . . . . . . . 4704 1 29 . 1 1 10 10 THR H H 1 7.100 0.020 . 1 . . . . . . . . 4704 1 30 . 1 1 10 10 THR CA C 13 57.800 0.300 . 1 . . . . . . . . 4704 1 31 . 1 1 10 10 THR CB C 13 70.500 0.300 . 1 . . . . . . . . 4704 1 32 . 1 1 10 10 THR N N 15 120.900 0.200 . 1 . . . . . . . . 4704 1 33 . 1 1 11 11 ASP H H 1 7.500 0.020 . 1 . . . . . . . . 4704 1 34 . 1 1 11 11 ASP CA C 13 53.700 0.300 . 1 . . . . . . . . 4704 1 35 . 1 1 11 11 ASP CB C 13 40.200 0.300 . 1 . . . . . . . . 4704 1 36 . 1 1 11 11 ASP N N 15 124.100 0.200 . 1 . . . . . . . . 4704 1 37 . 1 1 12 12 GLY H H 1 8.440 0.020 . 1 . . . . . . . . 4704 1 38 . 1 1 12 12 GLY CA C 13 44.800 0.300 . 1 . . . . . . . . 4704 1 39 . 1 1 12 12 GLY N N 15 110.600 0.200 . 1 . . . . . . . . 4704 1 40 . 1 1 13 13 GLY H H 1 8.470 0.020 . 1 . . . . . . . . 4704 1 41 . 1 1 13 13 GLY CA C 13 45.100 0.300 . 1 . . . . . . . . 4704 1 42 . 1 1 13 13 GLY N N 15 111.000 0.200 . 1 . . . . . . . . 4704 1 43 . 1 1 14 14 GLY H H 1 8.480 0.020 . 1 . . . . . . . . 4704 1 44 . 1 1 14 14 GLY CA C 13 46.400 0.300 . 1 . . . . . . . . 4704 1 45 . 1 1 14 14 GLY N N 15 113.800 0.200 . 1 . . . . . . . . 4704 1 46 . 1 1 15 15 ILE H H 1 8.180 0.020 . 1 . . . . . . . . 4704 1 47 . 1 1 15 15 ILE CA C 13 60.200 0.300 . 1 . . . . . . . . 4704 1 48 . 1 1 15 15 ILE CB C 13 40.900 0.300 . 1 . . . . . . . . 4704 1 49 . 1 1 15 15 ILE N N 15 122.700 0.200 . 1 . . . . . . . . 4704 1 50 . 1 1 16 16 VAL H H 1 8.460 0.020 . 1 . . . . . . . . 4704 1 51 . 1 1 16 16 VAL CA C 13 62.500 0.300 . 1 . . . . . . . . 4704 1 52 . 1 1 16 16 VAL CB C 13 33.100 0.300 . 1 . . . . . . . . 4704 1 53 . 1 1 16 16 VAL N N 15 128.800 0.200 . 1 . . . . . . . . 4704 1 54 . 1 1 17 17 ASN H H 1 8.750 0.020 . 1 . . . . . . . . 4704 1 55 . 1 1 17 17 ASN CA C 13 52.100 0.300 . 1 . . . . . . . . 4704 1 56 . 1 1 17 17 ASN CB C 13 38.700 0.300 . 1 . . . . . . . . 4704 1 57 . 1 1 17 17 ASN N N 15 127.800 0.200 . 1 . . . . . . . . 4704 1 58 . 1 1 18 18 ALA H H 1 8.790 0.020 . 1 . . . . . . . . 4704 1 59 . 1 1 18 18 ALA CA C 13 50.100 0.300 . 1 . . . . . . . . 4704 1 60 . 1 1 18 18 ALA CB C 13 22.100 0.300 . 1 . . . . . . . . 4704 1 61 . 1 1 18 18 ALA N N 15 131.400 0.200 . 1 . . . . . . . . 4704 1 62 . 1 1 19 19 VAL H H 1 9.400 0.020 . 1 . . . . . . . . 4704 1 63 . 1 1 19 19 VAL CA C 13 62.400 0.300 . 1 . . . . . . . . 4704 1 64 . 1 1 19 19 VAL CB C 13 34.000 0.300 . 1 . . . . . . . . 4704 1 65 . 1 1 19 19 VAL N N 15 126.100 0.200 . 1 . . . . . . . . 4704 1 66 . 1 1 20 20 ASN H H 1 8.350 0.020 . 1 . . . . . . . . 4704 1 67 . 1 1 20 20 ASN CA C 13 51.800 0.300 . 1 . . . . . . . . 4704 1 68 . 1 1 20 20 ASN CB C 13 35.600 0.300 . 1 . . . . . . . . 4704 1 69 . 1 1 20 20 ASN N N 15 127.600 0.200 . 1 . . . . . . . . 4704 1 70 . 1 1 21 21 GLY H H 1 7.230 0.020 . 1 . . . . . . . . 4704 1 71 . 1 1 21 21 GLY CA C 13 44.200 0.300 . 1 . . . . . . . . 4704 1 72 . 1 1 21 21 GLY N N 15 114.700 0.200 . 1 . . . . . . . . 4704 1 73 . 1 1 22 22 SER H H 1 8.300 0.020 . 1 . . . . . . . . 4704 1 74 . 1 1 22 22 SER CA C 13 58.800 0.300 . 1 . . . . . . . . 4704 1 75 . 1 1 22 22 SER CB C 13 63.800 0.300 . 1 . . . . . . . . 4704 1 76 . 1 1 22 22 SER N N 15 114.300 0.200 . 1 . . . . . . . . 4704 1 77 . 1 1 23 23 GLY H H 1 8.900 0.020 . 1 . . . . . . . . 4704 1 78 . 1 1 23 23 GLY CA C 13 47.500 0.300 . 1 . . . . . . . . 4704 1 79 . 1 1 23 23 GLY N N 15 115.100 0.200 . 1 . . . . . . . . 4704 1 80 . 1 1 24 24 GLY H H 1 9.300 0.020 . 1 . . . . . . . . 4704 1 81 . 1 1 24 24 GLY CA C 13 46.100 0.300 . 1 . . . . . . . . 4704 1 82 . 1 1 24 24 GLY N N 15 117.400 0.200 . 1 . . . . . . . . 4704 1 83 . 1 1 25 25 ASN H H 1 8.180 0.020 . 1 . . . . . . . . 4704 1 84 . 1 1 25 25 ASN CA C 13 54.400 0.300 . 1 . . . . . . . . 4704 1 85 . 1 1 25 25 ASN CB C 13 42.900 0.300 . 1 . . . . . . . . 4704 1 86 . 1 1 25 25 ASN N N 15 120.500 0.200 . 1 . . . . . . . . 4704 1 87 . 1 1 26 26 TYR H H 1 9.740 0.020 . 1 . . . . . . . . 4704 1 88 . 1 1 26 26 TYR CA C 13 57.800 0.300 . 1 . . . . . . . . 4704 1 89 . 1 1 26 26 TYR CB C 13 42.900 0.300 . 1 . . . . . . . . 4704 1 90 . 1 1 26 26 TYR N N 15 126.900 0.200 . 1 . . . . . . . . 4704 1 91 . 1 1 27 27 SER H H 1 8.750 0.020 . 1 . . . . . . . . 4704 1 92 . 1 1 27 27 SER CA C 13 56.700 0.300 . 1 . . . . . . . . 4704 1 93 . 1 1 27 27 SER CB C 13 66.600 0.300 . 1 . . . . . . . . 4704 1 94 . 1 1 27 27 SER N N 15 113.000 0.200 . 1 . . . . . . . . 4704 1 95 . 1 1 28 28 VAL H H 1 9.180 0.020 . 1 . . . . . . . . 4704 1 96 . 1 1 28 28 VAL CA C 13 61.200 0.300 . 1 . . . . . . . . 4704 1 97 . 1 1 28 28 VAL CB C 13 34.900 0.300 . 1 . . . . . . . . 4704 1 98 . 1 1 28 28 VAL N N 15 120.600 0.200 . 1 . . . . . . . . 4704 1 99 . 1 1 29 29 ASN H H 1 8.480 0.020 . 1 . . . . . . . . 4704 1 100 . 1 1 29 29 ASN CA C 13 53.300 0.300 . 1 . . . . . . . . 4704 1 101 . 1 1 29 29 ASN CB C 13 41.800 0.300 . 1 . . . . . . . . 4704 1 102 . 1 1 29 29 ASN N N 15 127.700 0.200 . 1 . . . . . . . . 4704 1 103 . 1 1 30 30 TRP H H 1 9.160 0.020 . 1 . . . . . . . . 4704 1 104 . 1 1 30 30 TRP CA C 13 55.900 0.300 . 1 . . . . . . . . 4704 1 105 . 1 1 30 30 TRP CB C 13 33.000 0.300 . 1 . . . . . . . . 4704 1 106 . 1 1 30 30 TRP N N 15 126.900 0.200 . 1 . . . . . . . . 4704 1 107 . 1 1 31 31 SER H H 1 9.230 0.020 . 1 . . . . . . . . 4704 1 108 . 1 1 31 31 SER CA C 13 57.500 0.300 . 1 . . . . . . . . 4704 1 109 . 1 1 31 31 SER CB C 13 65.100 0.300 . 1 . . . . . . . . 4704 1 110 . 1 1 31 31 SER N N 15 117.700 0.200 . 1 . . . . . . . . 4704 1 111 . 1 1 32 32 ASN H H 1 8.320 0.020 . 1 . . . . . . . . 4704 1 112 . 1 1 32 32 ASN CA C 13 54.400 0.300 . 1 . . . . . . . . 4704 1 113 . 1 1 32 32 ASN CB C 13 37.700 0.300 . 1 . . . . . . . . 4704 1 114 . 1 1 32 32 ASN N N 15 127.500 0.200 . 1 . . . . . . . . 4704 1 115 . 1 1 33 33 THR H H 1 8.330 0.020 . 1 . . . . . . . . 4704 1 116 . 1 1 33 33 THR CA C 13 63.200 0.300 . 1 . . . . . . . . 4704 1 117 . 1 1 33 33 THR CB C 13 71.500 0.300 . 1 . . . . . . . . 4704 1 118 . 1 1 33 33 THR N N 15 107.500 0.200 . 1 . . . . . . . . 4704 1 119 . 1 1 34 34 GLY H H 1 7.610 0.020 . 1 . . . . . . . . 4704 1 120 . 1 1 34 34 GLY CA C 13 46.500 0.300 . 1 . . . . . . . . 4704 1 121 . 1 1 34 34 GLY N N 15 107.400 0.200 . 1 . . . . . . . . 4704 1 122 . 1 1 35 35 ASN H H 1 9.680 0.020 . 1 . . . . . . . . 4704 1 123 . 1 1 35 35 ASN CA C 13 52.600 0.300 . 1 . . . . . . . . 4704 1 124 . 1 1 35 35 ASN CB C 13 42.000 0.300 . 1 . . . . . . . . 4704 1 125 . 1 1 35 35 ASN N N 15 129.200 0.200 . 1 . . . . . . . . 4704 1 126 . 1 1 36 36 PHE H H 1 7.760 0.020 . 1 . . . . . . . . 4704 1 127 . 1 1 36 36 PHE CA C 13 67.100 0.300 . 1 . . . . . . . . 4704 1 128 . 1 1 36 36 PHE CB C 13 41.800 0.300 . 1 . . . . . . . . 4704 1 129 . 1 1 36 36 PHE N N 15 121.000 0.200 . 1 . . . . . . . . 4704 1 130 . 1 1 37 37 VAL H H 1 9.160 0.020 . 1 . . . . . . . . 4704 1 131 . 1 1 37 37 VAL CA C 13 62.900 0.300 . 1 . . . . . . . . 4704 1 132 . 1 1 37 37 VAL CB C 13 35.500 0.300 . 1 . . . . . . . . 4704 1 133 . 1 1 37 37 VAL N N 15 121.300 0.200 . 1 . . . . . . . . 4704 1 134 . 1 1 38 38 VAL H H 1 8.600 0.020 . 1 . . . . . . . . 4704 1 135 . 1 1 38 38 VAL CA C 13 58.700 0.300 . 1 . . . . . . . . 4704 1 136 . 1 1 38 38 VAL CB C 13 36.700 0.300 . 1 . . . . . . . . 4704 1 137 . 1 1 38 38 VAL N N 15 128.500 0.200 . 1 . . . . . . . . 4704 1 138 . 1 1 39 39 GLY H H 1 8.400 0.020 . 1 . . . . . . . . 4704 1 139 . 1 1 39 39 GLY CA C 13 45.800 0.300 . 1 . . . . . . . . 4704 1 140 . 1 1 39 39 GLY N N 15 110.100 0.200 . 1 . . . . . . . . 4704 1 141 . 1 1 40 40 LYS H H 1 6.440 0.020 . 1 . . . . . . . . 4704 1 142 . 1 1 40 40 LYS CA C 13 54.800 0.300 . 1 . . . . . . . . 4704 1 143 . 1 1 40 40 LYS CB C 13 38.700 0.300 . 1 . . . . . . . . 4704 1 144 . 1 1 40 40 LYS N N 15 117.000 0.200 . 1 . . . . . . . . 4704 1 145 . 1 1 41 41 GLY H H 1 7.930 0.020 . 1 . . . . . . . . 4704 1 146 . 1 1 41 41 GLY CA C 13 47.500 0.300 . 1 . . . . . . . . 4704 1 147 . 1 1 41 41 GLY N N 15 109.600 0.200 . 1 . . . . . . . . 4704 1 148 . 1 1 42 42 TRP H H 1 9.610 0.020 . 1 . . . . . . . . 4704 1 149 . 1 1 42 42 TRP CA C 13 59.900 0.300 . 1 . . . . . . . . 4704 1 150 . 1 1 42 42 TRP CB C 13 32.600 0.300 . 1 . . . . . . . . 4704 1 151 . 1 1 42 42 TRP N N 15 131.500 0.200 . 1 . . . . . . . . 4704 1 152 . 1 1 43 43 THR H H 1 10.240 0.020 . 1 . . . . . . . . 4704 1 153 . 1 1 43 43 THR CA C 13 66.200 0.300 . 1 . . . . . . . . 4704 1 154 . 1 1 43 43 THR CB C 13 69.700 0.300 . 1 . . . . . . . . 4704 1 155 . 1 1 43 43 THR N N 15 125.000 0.200 . 1 . . . . . . . . 4704 1 156 . 1 1 44 44 THR H H 1 8.500 0.020 . 1 . . . . . . . . 4704 1 157 . 1 1 44 44 THR CA C 13 60.600 0.300 . 1 . . . . . . . . 4704 1 158 . 1 1 44 44 THR CB C 13 70.300 0.300 . 1 . . . . . . . . 4704 1 159 . 1 1 44 44 THR N N 15 115.700 0.200 . 1 . . . . . . . . 4704 1 160 . 1 1 45 45 GLY H H 1 8.180 0.020 . 1 . . . . . . . . 4704 1 161 . 1 1 45 45 GLY CA C 13 46.000 0.300 . 1 . . . . . . . . 4704 1 162 . 1 1 45 45 GLY N N 15 111.400 0.200 . 1 . . . . . . . . 4704 1 163 . 1 1 46 46 SER H H 1 6.820 0.020 . 1 . . . . . . . . 4704 1 164 . 1 1 46 46 SER CA C 13 52.300 0.300 . 1 . . . . . . . . 4704 1 165 . 1 1 46 46 SER CB C 13 65.700 0.300 . 1 . . . . . . . . 4704 1 166 . 1 1 46 46 SER N N 15 111.000 0.200 . 1 . . . . . . . . 4704 1 167 . 1 1 47 47 PRO CA C 13 63.000 0.300 . 1 . . . . . . . . 4704 1 168 . 1 1 47 47 PRO CB C 13 31.400 0.300 . 1 . . . . . . . . 4704 1 169 . 1 1 48 48 PHE H H 1 7.190 0.020 . 1 . . . . . . . . 4704 1 170 . 1 1 48 48 PHE CA C 13 55.700 0.300 . 1 . . . . . . . . 4704 1 171 . 1 1 48 48 PHE CB C 13 39.400 0.300 . 1 . . . . . . . . 4704 1 172 . 1 1 48 48 PHE N N 15 114.800 0.200 . 1 . . . . . . . . 4704 1 173 . 1 1 49 49 ARG H H 1 6.580 0.020 . 1 . . . . . . . . 4704 1 174 . 1 1 49 49 ARG CA C 13 57.100 0.300 . 1 . . . . . . . . 4704 1 175 . 1 1 49 49 ARG CB C 13 31.600 0.300 . 1 . . . . . . . . 4704 1 176 . 1 1 49 49 ARG N N 15 123.200 0.200 . 1 . . . . . . . . 4704 1 177 . 1 1 50 50 THR H H 1 8.570 0.020 . 1 . . . . . . . . 4704 1 178 . 1 1 50 50 THR CA C 13 62.600 0.300 . 1 . . . . . . . . 4704 1 179 . 1 1 50 50 THR CB C 13 69.300 0.300 . 1 . . . . . . . . 4704 1 180 . 1 1 50 50 THR N N 15 126.000 0.200 . 1 . . . . . . . . 4704 1 181 . 1 1 51 51 ILE H H 1 8.700 0.020 . 1 . . . . . . . . 4704 1 182 . 1 1 51 51 ILE CA C 13 62.400 0.300 . 1 . . . . . . . . 4704 1 183 . 1 1 51 51 ILE CB C 13 40.100 0.300 . 1 . . . . . . . . 4704 1 184 . 1 1 51 51 ILE N N 15 130.300 0.200 . 1 . . . . . . . . 4704 1 185 . 1 1 52 52 ASN H H 1 8.770 0.020 . 1 . . . . . . . . 4704 1 186 . 1 1 52 52 ASN CA C 13 51.100 0.300 . 1 . . . . . . . . 4704 1 187 . 1 1 52 52 ASN CB C 13 40.000 0.300 . 1 . . . . . . . . 4704 1 188 . 1 1 52 52 ASN N N 15 127.700 0.200 . 1 . . . . . . . . 4704 1 189 . 1 1 53 53 TYR H H 1 8.610 0.020 . 1 . . . . . . . . 4704 1 190 . 1 1 53 53 TYR CA C 13 56.900 0.300 . 1 . . . . . . . . 4704 1 191 . 1 1 53 53 TYR CB C 13 41.100 0.300 . 1 . . . . . . . . 4704 1 192 . 1 1 53 53 TYR N N 15 116.900 0.200 . 1 . . . . . . . . 4704 1 193 . 1 1 54 54 ASN H H 1 8.910 0.020 . 1 . . . . . . . . 4704 1 194 . 1 1 54 54 ASN CA C 13 53.100 0.300 . 1 . . . . . . . . 4704 1 195 . 1 1 54 54 ASN CB C 13 40.900 0.300 . 1 . . . . . . . . 4704 1 196 . 1 1 54 54 ASN N N 15 118.100 0.200 . 1 . . . . . . . . 4704 1 197 . 1 1 55 55 ALA H H 1 9.670 0.020 . 1 . . . . . . . . 4704 1 198 . 1 1 55 55 ALA CA C 13 50.300 0.300 . 1 . . . . . . . . 4704 1 199 . 1 1 55 55 ALA CB C 13 18.200 0.300 . 1 . . . . . . . . 4704 1 200 . 1 1 55 55 ALA N N 15 134.000 0.200 . 1 . . . . . . . . 4704 1 201 . 1 1 56 56 GLY H H 1 8.320 0.020 . 1 . . . . . . . . 4704 1 202 . 1 1 56 56 GLY CA C 13 47.100 0.300 . 1 . . . . . . . . 4704 1 203 . 1 1 56 56 GLY N N 15 117.500 0.200 . 1 . . . . . . . . 4704 1 204 . 1 1 57 57 VAL H H 1 8.200 0.020 . 1 . . . . . . . . 4704 1 205 . 1 1 57 57 VAL CA C 13 62.500 0.300 . 1 . . . . . . . . 4704 1 206 . 1 1 57 57 VAL CB C 13 35.800 0.300 . 1 . . . . . . . . 4704 1 207 . 1 1 57 57 VAL N N 15 118.900 0.200 . 1 . . . . . . . . 4704 1 208 . 1 1 58 58 TRP H H 1 8.990 0.020 . 1 . . . . . . . . 4704 1 209 . 1 1 58 58 TRP CA C 13 56.300 0.300 . 1 . . . . . . . . 4704 1 210 . 1 1 58 58 TRP CB C 13 31.000 0.300 . 1 . . . . . . . . 4704 1 211 . 1 1 58 58 TRP N N 15 129.100 0.200 . 1 . . . . . . . . 4704 1 212 . 1 1 59 59 ALA H H 1 8.050 0.020 . 1 . . . . . . . . 4704 1 213 . 1 1 59 59 ALA CA C 13 49.700 0.300 . 1 . . . . . . . . 4704 1 214 . 1 1 59 59 ALA CB C 13 18.400 0.300 . 1 . . . . . . . . 4704 1 215 . 1 1 59 59 ALA N N 15 129.600 0.200 . 1 . . . . . . . . 4704 1 216 . 1 1 60 60 PRO CA C 13 63.600 0.300 . 1 . . . . . . . . 4704 1 217 . 1 1 60 60 PRO CB C 13 31.200 0.300 . 1 . . . . . . . . 4704 1 218 . 1 1 61 61 ASN H H 1 9.310 0.020 . 1 . . . . . . . . 4704 1 219 . 1 1 61 61 ASN CA C 13 52.000 0.300 . 1 . . . . . . . . 4704 1 220 . 1 1 61 61 ASN CB C 13 37.500 0.300 . 1 . . . . . . . . 4704 1 221 . 1 1 61 61 ASN N N 15 126.500 0.200 . 1 . . . . . . . . 4704 1 222 . 1 1 62 62 GLY H H 1 8.130 0.020 . 1 . . . . . . . . 4704 1 223 . 1 1 62 62 GLY CA C 13 44.400 0.300 . 1 . . . . . . . . 4704 1 224 . 1 1 62 62 GLY N N 15 110.300 0.200 . 1 . . . . . . . . 4704 1 225 . 1 1 63 63 ASN H H 1 8.910 0.020 . 1 . . . . . . . . 4704 1 226 . 1 1 63 63 ASN CA C 13 53.800 0.300 . 1 . . . . . . . . 4704 1 227 . 1 1 63 63 ASN CB C 13 38.000 0.300 . 1 . . . . . . . . 4704 1 228 . 1 1 63 63 ASN N N 15 124.600 0.200 . 1 . . . . . . . . 4704 1 229 . 1 1 64 64 GLY H H 1 8.040 0.020 . 1 . . . . . . . . 4704 1 230 . 1 1 64 64 GLY CA C 13 46.400 0.300 . 1 . . . . . . . . 4704 1 231 . 1 1 64 64 GLY N N 15 118.900 0.200 . 1 . . . . . . . . 4704 1 232 . 1 1 65 65 TYR H H 1 9.680 0.020 . 1 . . . . . . . . 4704 1 233 . 1 1 65 65 TYR CA C 13 54.100 0.300 . 1 . . . . . . . . 4704 1 234 . 1 1 65 65 TYR CB C 13 42.600 0.300 . 1 . . . . . . . . 4704 1 235 . 1 1 65 65 TYR N N 15 119.500 0.200 . 1 . . . . . . . . 4704 1 236 . 1 1 66 66 LEU H H 1 7.950 0.020 . 1 . . . . . . . . 4704 1 237 . 1 1 66 66 LEU CA C 13 54.200 0.300 . 1 . . . . . . . . 4704 1 238 . 1 1 66 66 LEU CB C 13 40.700 0.300 . 1 . . . . . . . . 4704 1 239 . 1 1 66 66 LEU N N 15 127.800 0.200 . 1 . . . . . . . . 4704 1 240 . 1 1 67 67 THR H H 1 8.950 0.020 . 1 . . . . . . . . 4704 1 241 . 1 1 67 67 THR CA C 13 58.100 0.300 . 1 . . . . . . . . 4704 1 242 . 1 1 67 67 THR CB C 13 72.600 0.300 . 1 . . . . . . . . 4704 1 243 . 1 1 67 67 THR N N 15 123.000 0.200 . 1 . . . . . . . . 4704 1 244 . 1 1 68 68 LEU H H 1 9.310 0.020 . 1 . . . . . . . . 4704 1 245 . 1 1 68 68 LEU CA C 13 56.100 0.300 . 1 . . . . . . . . 4704 1 246 . 1 1 68 68 LEU CB C 13 43.300 0.300 . 1 . . . . . . . . 4704 1 247 . 1 1 68 68 LEU N N 15 135.000 0.200 . 1 . . . . . . . . 4704 1 248 . 1 1 69 69 TYR H H 1 9.620 0.020 . 1 . . . . . . . . 4704 1 249 . 1 1 69 69 TYR CA C 13 56.500 0.300 . 1 . . . . . . . . 4704 1 250 . 1 1 69 69 TYR CB C 13 43.400 0.300 . 1 . . . . . . . . 4704 1 251 . 1 1 69 69 TYR N N 15 134.300 0.200 . 1 . . . . . . . . 4704 1 252 . 1 1 70 70 GLY H H 1 6.400 0.020 . 1 . . . . . . . . 4704 1 253 . 1 1 70 70 GLY CA C 13 45.600 0.300 . 1 . . . . . . . . 4704 1 254 . 1 1 70 70 GLY N N 15 113.400 0.200 . 1 . . . . . . . . 4704 1 255 . 1 1 71 71 TRP H H 1 6.110 0.020 . 1 . . . . . . . . 4704 1 256 . 1 1 71 71 TRP CA C 13 55.100 0.300 . 1 . . . . . . . . 4704 1 257 . 1 1 71 71 TRP CB C 13 35.400 0.300 . 1 . . . . . . . . 4704 1 258 . 1 1 71 71 TRP N N 15 111.900 0.200 . 1 . . . . . . . . 4704 1 259 . 1 1 72 72 THR H H 1 9.130 0.020 . 1 . . . . . . . . 4704 1 260 . 1 1 72 72 THR CA C 13 60.700 0.300 . 1 . . . . . . . . 4704 1 261 . 1 1 72 72 THR CB C 13 72.900 0.300 . 1 . . . . . . . . 4704 1 262 . 1 1 72 72 THR N N 15 113.800 0.200 . 1 . . . . . . . . 4704 1 263 . 1 1 73 73 ARG H H 1 8.870 0.020 . 1 . . . . . . . . 4704 1 264 . 1 1 73 73 ARG CA C 13 55.400 0.300 . 1 . . . . . . . . 4704 1 265 . 1 1 73 73 ARG CB C 13 33.400 0.300 . 1 . . . . . . . . 4704 1 266 . 1 1 73 73 ARG N N 15 118.000 0.200 . 1 . . . . . . . . 4704 1 267 . 1 1 74 74 SER H H 1 8.570 0.020 . 1 . . . . . . . . 4704 1 268 . 1 1 74 74 SER CA C 13 57.800 0.300 . 1 . . . . . . . . 4704 1 269 . 1 1 74 74 SER CB C 13 62.000 0.300 . 1 . . . . . . . . 4704 1 270 . 1 1 74 74 SER N N 15 111.600 0.200 . 1 . . . . . . . . 4704 1 271 . 1 1 75 75 PRO CA C 13 63.200 0.300 . 1 . . . . . . . . 4704 1 272 . 1 1 75 75 PRO CB C 13 34.800 0.300 . 1 . . . . . . . . 4704 1 273 . 1 1 76 76 LEU H H 1 7.760 0.020 . 1 . . . . . . . . 4704 1 274 . 1 1 76 76 LEU CA C 13 54.900 0.300 . 1 . . . . . . . . 4704 1 275 . 1 1 76 76 LEU CB C 13 42.600 0.300 . 1 . . . . . . . . 4704 1 276 . 1 1 76 76 LEU N N 15 120.400 0.200 . 1 . . . . . . . . 4704 1 277 . 1 1 77 77 ILE H H 1 8.100 0.020 . 1 . . . . . . . . 4704 1 278 . 1 1 77 77 ILE CA C 13 59.100 0.300 . 1 . . . . . . . . 4704 1 279 . 1 1 77 77 ILE CB C 13 41.200 0.300 . 1 . . . . . . . . 4704 1 280 . 1 1 77 77 ILE N N 15 131.100 0.200 . 1 . . . . . . . . 4704 1 281 . 1 1 78 78 GLU H H 1 7.420 0.020 . 1 . . . . . . . . 4704 1 282 . 1 1 78 78 GLU CA C 13 52.900 0.300 . 1 . . . . . . . . 4704 1 283 . 1 1 78 78 GLU CB C 13 32.100 0.300 . 1 . . . . . . . . 4704 1 284 . 1 1 78 78 GLU N N 15 130.200 0.200 . 1 . . . . . . . . 4704 1 285 . 1 1 79 79 TYR H H 1 7.710 0.020 . 1 . . . . . . . . 4704 1 286 . 1 1 79 79 TYR CA C 13 54.600 0.300 . 1 . . . . . . . . 4704 1 287 . 1 1 79 79 TYR CB C 13 42.500 0.300 . 1 . . . . . . . . 4704 1 288 . 1 1 79 79 TYR N N 15 124.000 0.200 . 1 . . . . . . . . 4704 1 289 . 1 1 80 80 TYR H H 1 8.150 0.020 . 1 . . . . . . . . 4704 1 290 . 1 1 80 80 TYR CA C 13 57.000 0.300 . 1 . . . . . . . . 4704 1 291 . 1 1 80 80 TYR CB C 13 44.600 0.300 . 1 . . . . . . . . 4704 1 292 . 1 1 80 80 TYR N N 15 115.900 0.200 . 1 . . . . . . . . 4704 1 293 . 1 1 81 81 VAL H H 1 8.080 0.020 . 1 . . . . . . . . 4704 1 294 . 1 1 81 81 VAL CA C 13 62.700 0.300 . 1 . . . . . . . . 4704 1 295 . 1 1 81 81 VAL CB C 13 32.200 0.300 . 1 . . . . . . . . 4704 1 296 . 1 1 81 81 VAL N N 15 121.400 0.200 . 1 . . . . . . . . 4704 1 297 . 1 1 82 82 VAL H H 1 9.630 0.020 . 1 . . . . . . . . 4704 1 298 . 1 1 82 82 VAL CA C 13 62.900 0.300 . 1 . . . . . . . . 4704 1 299 . 1 1 82 82 VAL CB C 13 33.900 0.300 . 1 . . . . . . . . 4704 1 300 . 1 1 82 82 VAL N N 15 128.200 0.200 . 1 . . . . . . . . 4704 1 301 . 1 1 83 83 ASP H H 1 8.400 0.020 . 1 . . . . . . . . 4704 1 302 . 1 1 83 83 ASP CA C 13 54.900 0.300 . 1 . . . . . . . . 4704 1 303 . 1 1 83 83 ASP CB C 13 43.600 0.300 . 1 . . . . . . . . 4704 1 304 . 1 1 83 83 ASP N N 15 129.900 0.200 . 1 . . . . . . . . 4704 1 305 . 1 1 84 84 SER H H 1 8.230 0.020 . 1 . . . . . . . . 4704 1 306 . 1 1 84 84 SER CA C 13 57.600 0.300 . 1 . . . . . . . . 4704 1 307 . 1 1 84 84 SER CB C 13 57.600 0.300 . 1 . . . . . . . . 4704 1 308 . 1 1 84 84 SER N N 15 109.600 0.200 . 1 . . . . . . . . 4704 1 309 . 1 1 85 85 TRP H H 1 7.740 0.020 . 1 . . . . . . . . 4704 1 310 . 1 1 85 85 TRP CA C 13 57.300 0.300 . 1 . . . . . . . . 4704 1 311 . 1 1 85 85 TRP CB C 13 29.400 0.300 . 1 . . . . . . . . 4704 1 312 . 1 1 85 85 TRP N N 15 120.900 0.200 . 1 . . . . . . . . 4704 1 313 . 1 1 86 86 GLY H H 1 9.340 0.020 . 1 . . . . . . . . 4704 1 314 . 1 1 86 86 GLY CA C 13 45.100 0.300 . 1 . . . . . . . . 4704 1 315 . 1 1 86 86 GLY N N 15 111.900 0.200 . 1 . . . . . . . . 4704 1 316 . 1 1 87 87 THR H H 1 8.050 0.020 . 1 . . . . . . . . 4704 1 317 . 1 1 87 87 THR CA C 13 63.500 0.300 . 1 . . . . . . . . 4704 1 318 . 1 1 87 87 THR CB C 13 69.000 0.300 . 1 . . . . . . . . 4704 1 319 . 1 1 87 87 THR N N 15 118.900 0.200 . 1 . . . . . . . . 4704 1 320 . 1 1 88 88 TYR H H 1 8.180 0.020 . 1 . . . . . . . . 4704 1 321 . 1 1 88 88 TYR CA C 13 56.700 0.300 . 1 . . . . . . . . 4704 1 322 . 1 1 88 88 TYR CB C 13 40.900 0.300 . 1 . . . . . . . . 4704 1 323 . 1 1 88 88 TYR N N 15 123.600 0.200 . 1 . . . . . . . . 4704 1 324 . 1 1 89 89 ARG H H 1 8.070 0.020 . 1 . . . . . . . . 4704 1 325 . 1 1 89 89 ARG CA C 13 51.700 0.300 . 1 . . . . . . . . 4704 1 326 . 1 1 89 89 ARG CB C 13 30.300 0.300 . 1 . . . . . . . . 4704 1 327 . 1 1 89 89 ARG N N 15 133.800 0.200 . 1 . . . . . . . . 4704 1 328 . 1 1 90 90 PRO CA C 13 63.000 0.300 . 1 . . . . . . . . 4704 1 329 . 1 1 90 90 PRO CB C 13 30.300 0.300 . 1 . . . . . . . . 4704 1 330 . 1 1 91 91 THR H H 1 6.030 0.020 . 1 . . . . . . . . 4704 1 331 . 1 1 91 91 THR CA C 13 58.700 0.300 . 1 . . . . . . . . 4704 1 332 . 1 1 91 91 THR CB C 13 72.000 0.300 . 1 . . . . . . . . 4704 1 333 . 1 1 91 91 THR N N 15 106.700 0.200 . 1 . . . . . . . . 4704 1 334 . 1 1 92 92 GLY H H 1 5.220 0.020 . 1 . . . . . . . . 4704 1 335 . 1 1 92 92 GLY CA C 13 46.100 0.300 . 1 . . . . . . . . 4704 1 336 . 1 1 92 92 GLY N N 15 108.500 0.200 . 1 . . . . . . . . 4704 1 337 . 1 1 93 93 THR H H 1 9.020 0.020 . 1 . . . . . . . . 4704 1 338 . 1 1 93 93 THR CA C 13 64.200 0.300 . 1 . . . . . . . . 4704 1 339 . 1 1 93 93 THR CB C 13 68.600 0.300 . 1 . . . . . . . . 4704 1 340 . 1 1 93 93 THR N N 15 125.700 0.200 . 1 . . . . . . . . 4704 1 341 . 1 1 94 94 TYR H H 1 9.090 0.020 . 1 . . . . . . . . 4704 1 342 . 1 1 94 94 TYR CA C 13 60.000 0.300 . 1 . . . . . . . . 4704 1 343 . 1 1 94 94 TYR CB C 13 39.200 0.300 . 1 . . . . . . . . 4704 1 344 . 1 1 94 94 TYR N N 15 132.000 0.200 . 1 . . . . . . . . 4704 1 345 . 1 1 95 95 LYS H H 1 8.470 0.020 . 1 . . . . . . . . 4704 1 346 . 1 1 95 95 LYS CA C 13 53.900 0.300 . 1 . . . . . . . . 4704 1 347 . 1 1 95 95 LYS CB C 13 33.500 0.300 . 1 . . . . . . . . 4704 1 348 . 1 1 95 95 LYS N N 15 125.700 0.200 . 1 . . . . . . . . 4704 1 349 . 1 1 96 96 GLY H H 1 5.610 0.020 . 1 . . . . . . . . 4704 1 350 . 1 1 96 96 GLY CA C 13 44.900 0.300 . 1 . . . . . . . . 4704 1 351 . 1 1 96 96 GLY N N 15 104.600 0.200 . 1 . . . . . . . . 4704 1 352 . 1 1 97 97 THR H H 1 8.130 0.020 . 1 . . . . . . . . 4704 1 353 . 1 1 97 97 THR CA C 13 60.200 0.300 . 1 . . . . . . . . 4704 1 354 . 1 1 97 97 THR CB C 13 74.300 0.300 . 1 . . . . . . . . 4704 1 355 . 1 1 97 97 THR N N 15 110.300 0.200 . 1 . . . . . . . . 4704 1 356 . 1 1 98 98 VAL H H 1 9.290 0.020 . 1 . . . . . . . . 4704 1 357 . 1 1 98 98 VAL CA C 13 59.700 0.300 . 1 . . . . . . . . 4704 1 358 . 1 1 98 98 VAL CB C 13 34.800 0.300 . 1 . . . . . . . . 4704 1 359 . 1 1 98 98 VAL N N 15 121.000 0.200 . 1 . . . . . . . . 4704 1 360 . 1 1 99 99 LYS H H 1 8.510 0.020 . 1 . . . . . . . . 4704 1 361 . 1 1 99 99 LYS CA C 13 54.900 0.300 . 1 . . . . . . . . 4704 1 362 . 1 1 99 99 LYS CB C 13 33.000 0.300 . 1 . . . . . . . . 4704 1 363 . 1 1 99 99 LYS N N 15 130.300 0.200 . 1 . . . . . . . . 4704 1 364 . 1 1 100 100 SER H H 1 8.750 0.020 . 1 . . . . . . . . 4704 1 365 . 1 1 100 100 SER CA C 13 59.400 0.300 . 1 . . . . . . . . 4704 1 366 . 1 1 100 100 SER CB C 13 64.400 0.300 . 1 . . . . . . . . 4704 1 367 . 1 1 100 100 SER N N 15 118.000 0.200 . 1 . . . . . . . . 4704 1 368 . 1 1 101 101 ASP H H 1 9.660 0.020 . 1 . . . . . . . . 4704 1 369 . 1 1 101 101 ASP CA C 13 55.800 0.300 . 1 . . . . . . . . 4704 1 370 . 1 1 101 101 ASP CB C 13 41.700 0.300 . 1 . . . . . . . . 4704 1 371 . 1 1 101 101 ASP N N 15 125.600 0.200 . 1 . . . . . . . . 4704 1 372 . 1 1 102 102 GLY H H 1 8.840 0.020 . 1 . . . . . . . . 4704 1 373 . 1 1 102 102 GLY CA C 13 46.100 0.300 . 1 . . . . . . . . 4704 1 374 . 1 1 102 102 GLY N N 15 106.900 0.200 . 1 . . . . . . . . 4704 1 375 . 1 1 103 103 GLY H H 1 8.230 0.020 . 1 . . . . . . . . 4704 1 376 . 1 1 103 103 GLY CA C 13 43.400 0.300 . 1 . . . . . . . . 4704 1 377 . 1 1 103 103 GLY N N 15 110.400 0.200 . 1 . . . . . . . . 4704 1 378 . 1 1 104 104 THR H H 1 8.060 0.020 . 1 . . . . . . . . 4704 1 379 . 1 1 104 104 THR CA C 13 62.700 0.300 . 1 . . . . . . . . 4704 1 380 . 1 1 104 104 THR CB C 13 70.000 0.300 . 1 . . . . . . . . 4704 1 381 . 1 1 104 104 THR N N 15 117.500 0.200 . 1 . . . . . . . . 4704 1 382 . 1 1 105 105 TYR H H 1 9.810 0.020 . 1 . . . . . . . . 4704 1 383 . 1 1 105 105 TYR CA C 13 56.100 0.300 . 1 . . . . . . . . 4704 1 384 . 1 1 105 105 TYR CB C 13 39.600 0.300 . 1 . . . . . . . . 4704 1 385 . 1 1 105 105 TYR N N 15 127.400 0.200 . 1 . . . . . . . . 4704 1 386 . 1 1 106 106 ASP H H 1 8.810 0.020 . 1 . . . . . . . . 4704 1 387 . 1 1 106 106 ASP CA C 13 54.500 0.300 . 1 . . . . . . . . 4704 1 388 . 1 1 106 106 ASP CB C 13 44.900 0.300 . 1 . . . . . . . . 4704 1 389 . 1 1 106 106 ASP N N 15 123.200 0.200 . 1 . . . . . . . . 4704 1 390 . 1 1 107 107 ILE H H 1 8.450 0.020 . 1 . . . . . . . . 4704 1 391 . 1 1 107 107 ILE CA C 13 59.600 0.300 . 1 . . . . . . . . 4704 1 392 . 1 1 107 107 ILE CB C 13 39.400 0.300 . 1 . . . . . . . . 4704 1 393 . 1 1 107 107 ILE N N 15 122.900 0.200 . 1 . . . . . . . . 4704 1 394 . 1 1 108 108 TYR H H 1 9.190 0.020 . 1 . . . . . . . . 4704 1 395 . 1 1 108 108 TYR CA C 13 54.800 0.300 . 1 . . . . . . . . 4704 1 396 . 1 1 108 108 TYR CB C 13 43.400 0.300 . 1 . . . . . . . . 4704 1 397 . 1 1 108 108 TYR N N 15 124.200 0.200 . 1 . . . . . . . . 4704 1 398 . 1 1 109 109 THR H H 1 8.360 0.020 . 1 . . . . . . . . 4704 1 399 . 1 1 109 109 THR CA C 13 60.000 0.300 . 1 . . . . . . . . 4704 1 400 . 1 1 109 109 THR CB C 13 71.800 0.300 . 1 . . . . . . . . 4704 1 401 . 1 1 109 109 THR N N 15 110.000 0.200 . 1 . . . . . . . . 4704 1 402 . 1 1 110 110 THR H H 1 8.840 0.020 . 1 . . . . . . . . 4704 1 403 . 1 1 110 110 THR CA C 13 61.700 0.300 . 1 . . . . . . . . 4704 1 404 . 1 1 110 110 THR CB C 13 73.100 0.300 . 1 . . . . . . . . 4704 1 405 . 1 1 110 110 THR N N 15 115.800 0.200 . 1 . . . . . . . . 4704 1 406 . 1 1 111 111 THR H H 1 8.490 0.020 . 1 . . . . . . . . 4704 1 407 . 1 1 111 111 THR CA C 13 62.400 0.300 . 1 . . . . . . . . 4704 1 408 . 1 1 111 111 THR CB C 13 71.400 0.300 . 1 . . . . . . . . 4704 1 409 . 1 1 111 111 THR N N 15 118.400 0.200 . 1 . . . . . . . . 4704 1 410 . 1 1 112 112 ARG H H 1 8.320 0.020 . 1 . . . . . . . . 4704 1 411 . 1 1 112 112 ARG CA C 13 53.600 0.300 . 1 . . . . . . . . 4704 1 412 . 1 1 112 112 ARG CB C 13 30.900 0.300 . 1 . . . . . . . . 4704 1 413 . 1 1 112 112 ARG N N 15 127.100 0.200 . 1 . . . . . . . . 4704 1 414 . 1 1 113 113 TYR H H 1 8.160 0.020 . 1 . . . . . . . . 4704 1 415 . 1 1 113 113 TYR CA C 13 56.700 0.300 . 1 . . . . . . . . 4704 1 416 . 1 1 113 113 TYR CB C 13 40.700 0.300 . 1 . . . . . . . . 4704 1 417 . 1 1 113 113 TYR N N 15 121.000 0.200 . 1 . . . . . . . . 4704 1 418 . 1 1 114 114 ASN H H 1 8.010 0.020 . 1 . . . . . . . . 4704 1 419 . 1 1 114 114 ASN CA C 13 54.100 0.300 . 1 . . . . . . . . 4704 1 420 . 1 1 114 114 ASN CB C 13 37.200 0.300 . 1 . . . . . . . . 4704 1 421 . 1 1 114 114 ASN N N 15 122.300 0.200 . 1 . . . . . . . . 4704 1 422 . 1 1 115 115 ALA H H 1 9.310 0.020 . 1 . . . . . . . . 4704 1 423 . 1 1 115 115 ALA CA C 13 50.100 0.300 . 1 . . . . . . . . 4704 1 424 . 1 1 115 115 ALA CB C 13 22.000 0.300 . 1 . . . . . . . . 4704 1 425 . 1 1 115 115 ALA N N 15 124.100 0.200 . 1 . . . . . . . . 4704 1 426 . 1 1 116 116 PRO CA C 13 63.000 0.300 . 1 . . . . . . . . 4704 1 427 . 1 1 116 116 PRO CB C 13 31.400 0.300 . 1 . . . . . . . . 4704 1 428 . 1 1 117 117 SER H H 1 8.640 0.020 . 1 . . . . . . . . 4704 1 429 . 1 1 117 117 SER CA C 13 56.500 0.300 . 1 . . . . . . . . 4704 1 430 . 1 1 117 117 SER CB C 13 68.200 0.300 . 1 . . . . . . . . 4704 1 431 . 1 1 117 117 SER N N 15 116.800 0.200 . 1 . . . . . . . . 4704 1 432 . 1 1 118 118 ILE H H 1 4.030 0.020 . 1 . . . . . . . . 4704 1 433 . 1 1 118 118 ILE CA C 13 63.100 0.300 . 1 . . . . . . . . 4704 1 434 . 1 1 118 118 ILE CB C 13 36.400 0.300 . 1 . . . . . . . . 4704 1 435 . 1 1 118 118 ILE N N 15 113.600 0.200 . 1 . . . . . . . . 4704 1 436 . 1 1 119 119 ASP H H 1 7.210 0.020 . 1 . . . . . . . . 4704 1 437 . 1 1 119 119 ASP CA C 13 54.100 0.300 . 1 . . . . . . . . 4704 1 438 . 1 1 119 119 ASP CB C 13 42.100 0.300 . 1 . . . . . . . . 4704 1 439 . 1 1 119 119 ASP N N 15 120.900 0.200 . 1 . . . . . . . . 4704 1 440 . 1 1 120 120 GLY H H 1 7.210 0.020 . 1 . . . . . . . . 4704 1 441 . 1 1 120 120 GLY CA C 13 45.100 0.300 . 1 . . . . . . . . 4704 1 442 . 1 1 120 120 GLY N N 15 109.500 0.200 . 1 . . . . . . . . 4704 1 443 . 1 1 121 121 ASP H H 1 8.110 0.020 . 1 . . . . . . . . 4704 1 444 . 1 1 121 121 ASP CA C 13 55.300 0.300 . 1 . . . . . . . . 4704 1 445 . 1 1 121 121 ASP CB C 13 41.500 0.300 . 1 . . . . . . . . 4704 1 446 . 1 1 121 121 ASP N N 15 119.300 0.200 . 1 . . . . . . . . 4704 1 447 . 1 1 122 122 ARG H H 1 8.260 0.020 . 1 . . . . . . . . 4704 1 448 . 1 1 122 122 ARG CA C 13 55.400 0.300 . 1 . . . . . . . . 4704 1 449 . 1 1 122 122 ARG CB C 13 30.700 0.300 . 1 . . . . . . . . 4704 1 450 . 1 1 122 122 ARG N N 15 121.800 0.200 . 1 . . . . . . . . 4704 1 451 . 1 1 123 123 THR H H 1 9.030 0.020 . 1 . . . . . . . . 4704 1 452 . 1 1 123 123 THR CA C 13 60.600 0.300 . 1 . . . . . . . . 4704 1 453 . 1 1 123 123 THR CB C 13 72.400 0.300 . 1 . . . . . . . . 4704 1 454 . 1 1 123 123 THR N N 15 118.200 0.200 . 1 . . . . . . . . 4704 1 455 . 1 1 124 124 THR H H 1 8.300 0.020 . 1 . . . . . . . . 4704 1 456 . 1 1 124 124 THR CA C 13 60.700 0.300 . 1 . . . . . . . . 4704 1 457 . 1 1 124 124 THR CB C 13 71.700 0.300 . 1 . . . . . . . . 4704 1 458 . 1 1 124 124 THR N N 15 119.600 0.200 . 1 . . . . . . . . 4704 1 459 . 1 1 125 125 PHE H H 1 8.160 0.020 . 1 . . . . . . . . 4704 1 460 . 1 1 125 125 PHE CA C 13 56.000 0.300 . 1 . . . . . . . . 4704 1 461 . 1 1 125 125 PHE CB C 13 39.700 0.300 . 1 . . . . . . . . 4704 1 462 . 1 1 125 125 PHE N N 15 123.600 0.200 . 1 . . . . . . . . 4704 1 463 . 1 1 126 126 THR H H 1 7.480 0.020 . 1 . . . . . . . . 4704 1 464 . 1 1 126 126 THR CA C 13 62.400 0.300 . 1 . . . . . . . . 4704 1 465 . 1 1 126 126 THR CB C 13 70.400 0.300 . 1 . . . . . . . . 4704 1 466 . 1 1 126 126 THR N N 15 118.000 0.200 . 1 . . . . . . . . 4704 1 467 . 1 1 127 127 GLN H H 1 8.970 0.020 . 1 . . . . . . . . 4704 1 468 . 1 1 127 127 GLN CA C 13 53.000 0.300 . 1 . . . . . . . . 4704 1 469 . 1 1 127 127 GLN CB C 13 31.300 0.300 . 1 . . . . . . . . 4704 1 470 . 1 1 127 127 GLN N N 15 122.600 0.200 . 1 . . . . . . . . 4704 1 471 . 1 1 128 128 TYR H H 1 8.080 0.020 . 1 . . . . . . . . 4704 1 472 . 1 1 128 128 TYR CA C 13 51.900 0.300 . 1 . . . . . . . . 4704 1 473 . 1 1 128 128 TYR CB C 13 37.700 0.300 . 1 . . . . . . . . 4704 1 474 . 1 1 128 128 TYR N N 15 123.400 0.200 . 1 . . . . . . . . 4704 1 475 . 1 1 129 129 TRP H H 1 8.640 0.020 . 1 . . . . . . . . 4704 1 476 . 1 1 129 129 TRP CA C 13 56.100 0.300 . 1 . . . . . . . . 4704 1 477 . 1 1 129 129 TRP CB C 13 32.500 0.300 . 1 . . . . . . . . 4704 1 478 . 1 1 129 129 TRP N N 15 119.100 0.200 . 1 . . . . . . . . 4704 1 479 . 1 1 130 130 SER H H 1 9.130 0.020 . 1 . . . . . . . . 4704 1 480 . 1 1 130 130 SER CA C 13 58.400 0.300 . 1 . . . . . . . . 4704 1 481 . 1 1 130 130 SER CB C 13 66.700 0.300 . 1 . . . . . . . . 4704 1 482 . 1 1 130 130 SER N N 15 121.400 0.200 . 1 . . . . . . . . 4704 1 483 . 1 1 131 131 VAL H H 1 10.280 0.020 . 1 . . . . . . . . 4704 1 484 . 1 1 131 131 VAL CA C 13 61.500 0.300 . 1 . . . . . . . . 4704 1 485 . 1 1 131 131 VAL CB C 13 35.100 0.300 . 1 . . . . . . . . 4704 1 486 . 1 1 131 131 VAL N N 15 125.600 0.200 . 1 . . . . . . . . 4704 1 487 . 1 1 132 132 ARG H H 1 9.070 0.020 . 1 . . . . . . . . 4704 1 488 . 1 1 132 132 ARG CA C 13 58.900 0.300 . 1 . . . . . . . . 4704 1 489 . 1 1 132 132 ARG CB C 13 30.000 0.300 . 1 . . . . . . . . 4704 1 490 . 1 1 132 132 ARG N N 15 137.600 0.200 . 1 . . . . . . . . 4704 1 491 . 1 1 133 133 GLN H H 1 9.060 0.020 . 1 . . . . . . . . 4704 1 492 . 1 1 133 133 GLN CA C 13 60.300 0.300 . 1 . . . . . . . . 4704 1 493 . 1 1 133 133 GLN CB C 13 27.900 0.300 . 1 . . . . . . . . 4704 1 494 . 1 1 133 133 GLN N N 15 123.600 0.200 . 1 . . . . . . . . 4704 1 495 . 1 1 134 134 THR H H 1 7.510 0.020 . 1 . . . . . . . . 4704 1 496 . 1 1 134 134 THR CA C 13 59.200 0.300 . 1 . . . . . . . . 4704 1 497 . 1 1 134 134 THR CB C 13 71.800 0.300 . 1 . . . . . . . . 4704 1 498 . 1 1 134 134 THR N N 15 107.400 0.200 . 1 . . . . . . . . 4704 1 499 . 1 1 135 135 LYS H H 1 8.590 0.020 . 1 . . . . . . . . 4704 1 500 . 1 1 135 135 LYS CA C 13 58.700 0.300 . 1 . . . . . . . . 4704 1 501 . 1 1 135 135 LYS CB C 13 32.500 0.300 . 1 . . . . . . . . 4704 1 502 . 1 1 135 135 LYS N N 15 126.000 0.200 . 1 . . . . . . . . 4704 1 503 . 1 1 136 136 ARG H H 1 8.990 0.020 . 1 . . . . . . . . 4704 1 504 . 1 1 136 136 ARG CA C 13 55.300 0.300 . 1 . . . . . . . . 4704 1 505 . 1 1 136 136 ARG CB C 13 33.000 0.300 . 1 . . . . . . . . 4704 1 506 . 1 1 136 136 ARG N N 15 128.100 0.200 . 1 . . . . . . . . 4704 1 507 . 1 1 137 137 PRO CA C 13 63.800 0.300 . 1 . . . . . . . . 4704 1 508 . 1 1 137 137 PRO CB C 13 32.000 0.300 . 1 . . . . . . . . 4704 1 509 . 1 1 138 138 THR H H 1 8.510 0.020 . 1 . . . . . . . . 4704 1 510 . 1 1 138 138 THR CA C 13 60.700 0.300 . 1 . . . . . . . . 4704 1 511 . 1 1 138 138 THR CB C 13 70.300 0.300 . 1 . . . . . . . . 4704 1 512 . 1 1 138 138 THR N N 15 115.400 0.200 . 1 . . . . . . . . 4704 1 513 . 1 1 139 139 GLY H H 1 9.080 0.020 . 1 . . . . . . . . 4704 1 514 . 1 1 139 139 GLY CA C 13 45.600 0.300 . 1 . . . . . . . . 4704 1 515 . 1 1 139 139 GLY N N 15 114.900 0.200 . 1 . . . . . . . . 4704 1 516 . 1 1 140 140 SER H H 1 7.470 0.020 . 1 . . . . . . . . 4704 1 517 . 1 1 140 140 SER CA C 13 56.300 0.300 . 1 . . . . . . . . 4704 1 518 . 1 1 140 140 SER CB C 13 65.400 0.300 . 1 . . . . . . . . 4704 1 519 . 1 1 140 140 SER N N 15 114.300 0.200 . 1 . . . . . . . . 4704 1 520 . 1 1 141 141 ASN H H 1 8.740 0.020 . 1 . . . . . . . . 4704 1 521 . 1 1 141 141 ASN CA C 13 54.600 0.300 . 1 . . . . . . . . 4704 1 522 . 1 1 141 141 ASN CB C 13 37.000 0.300 . 1 . . . . . . . . 4704 1 523 . 1 1 141 141 ASN N N 15 123.200 0.200 . 1 . . . . . . . . 4704 1 524 . 1 1 142 142 ALA H H 1 9.400 0.020 . 1 . . . . . . . . 4704 1 525 . 1 1 142 142 ALA CA C 13 51.000 0.300 . 1 . . . . . . . . 4704 1 526 . 1 1 142 142 ALA CB C 13 21.000 0.300 . 1 . . . . . . . . 4704 1 527 . 1 1 142 142 ALA N N 15 131.200 0.200 . 1 . . . . . . . . 4704 1 528 . 1 1 143 143 THR H H 1 7.300 0.020 . 1 . . . . . . . . 4704 1 529 . 1 1 143 143 THR CA C 13 61.000 0.300 . 1 . . . . . . . . 4704 1 530 . 1 1 143 143 THR CB C 13 72.400 0.300 . 1 . . . . . . . . 4704 1 531 . 1 1 143 143 THR N N 15 113.000 0.200 . 1 . . . . . . . . 4704 1 532 . 1 1 144 144 ILE H H 1 9.540 0.020 . 1 . . . . . . . . 4704 1 533 . 1 1 144 144 ILE CA C 13 61.300 0.300 . 1 . . . . . . . . 4704 1 534 . 1 1 144 144 ILE CB C 13 40.900 0.300 . 1 . . . . . . . . 4704 1 535 . 1 1 144 144 ILE N N 15 126.400 0.200 . 1 . . . . . . . . 4704 1 536 . 1 1 145 145 THR H H 1 10.580 0.020 . 1 . . . . . . . . 4704 1 537 . 1 1 145 145 THR CA C 13 61.600 0.300 . 1 . . . . . . . . 4704 1 538 . 1 1 145 145 THR CB C 13 66.200 0.300 . 1 . . . . . . . . 4704 1 539 . 1 1 145 145 THR N N 15 132.800 0.200 . 1 . . . . . . . . 4704 1 540 . 1 1 146 146 PHE H H 1 7.600 0.020 . 1 . . . . . . . . 4704 1 541 . 1 1 146 146 PHE CA C 13 60.200 0.300 . 1 . . . . . . . . 4704 1 542 . 1 1 146 146 PHE CB C 13 39.300 0.300 . 1 . . . . . . . . 4704 1 543 . 1 1 146 146 PHE N N 15 129.500 0.200 . 1 . . . . . . . . 4704 1 544 . 1 1 147 147 SER H H 1 8.960 0.020 . 1 . . . . . . . . 4704 1 545 . 1 1 147 147 SER CA C 13 61.400 0.300 . 1 . . . . . . . . 4704 1 546 . 1 1 147 147 SER CB C 13 62.400 0.300 . 1 . . . . . . . . 4704 1 547 . 1 1 147 147 SER N N 15 115.600 0.200 . 1 . . . . . . . . 4704 1 548 . 1 1 148 148 ASN H H 1 7.250 0.020 . 1 . . . . . . . . 4704 1 549 . 1 1 148 148 ASN CA C 13 55.200 0.300 . 1 . . . . . . . . 4704 1 550 . 1 1 148 148 ASN CB C 13 36.000 0.300 . 1 . . . . . . . . 4704 1 551 . 1 1 148 148 ASN N N 15 119.500 0.200 . 1 . . . . . . . . 4704 1 552 . 1 1 149 149 HIS H H 1 6.700 0.020 . 1 . . . . . . . . 4704 1 553 . 1 1 149 149 HIS CA C 13 59.700 0.300 . 1 . . . . . . . . 4704 1 554 . 1 1 149 149 HIS CB C 13 29.700 0.300 . 1 . . . . . . . . 4704 1 555 . 1 1 149 149 HIS N N 15 123.300 0.200 . 1 . . . . . . . . 4704 1 556 . 1 1 150 150 VAL H H 1 7.170 0.020 . 1 . . . . . . . . 4704 1 557 . 1 1 150 150 VAL CA C 13 66.700 0.300 . 1 . . . . . . . . 4704 1 558 . 1 1 150 150 VAL CB C 13 31.400 0.300 . 1 . . . . . . . . 4704 1 559 . 1 1 150 150 VAL N N 15 118.700 0.200 . 1 . . . . . . . . 4704 1 560 . 1 1 151 151 ASN H H 1 7.980 0.020 . 1 . . . . . . . . 4704 1 561 . 1 1 151 151 ASN CA C 13 56.200 0.300 . 1 . . . . . . . . 4704 1 562 . 1 1 151 151 ASN CB C 13 37.700 0.300 . 1 . . . . . . . . 4704 1 563 . 1 1 151 151 ASN N N 15 117.700 0.200 . 1 . . . . . . . . 4704 1 564 . 1 1 152 152 ALA H H 1 7.360 0.020 . 1 . . . . . . . . 4704 1 565 . 1 1 152 152 ALA CA C 13 55.000 0.300 . 1 . . . . . . . . 4704 1 566 . 1 1 152 152 ALA CB C 13 18.400 0.300 . 1 . . . . . . . . 4704 1 567 . 1 1 152 152 ALA N N 15 126.300 0.200 . 1 . . . . . . . . 4704 1 568 . 1 1 153 153 TRP H H 1 9.240 0.020 . 1 . . . . . . . . 4704 1 569 . 1 1 153 153 TRP CA C 13 58.600 0.300 . 1 . . . . . . . . 4704 1 570 . 1 1 153 153 TRP CB C 13 27.200 0.300 . 1 . . . . . . . . 4704 1 571 . 1 1 153 153 TRP N N 15 123.700 0.200 . 1 . . . . . . . . 4704 1 572 . 1 1 154 154 LYS H H 1 8.330 0.020 . 1 . . . . . . . . 4704 1 573 . 1 1 154 154 LYS CA C 13 60.600 0.300 . 1 . . . . . . . . 4704 1 574 . 1 1 154 154 LYS CB C 13 32.000 0.300 . 1 . . . . . . . . 4704 1 575 . 1 1 154 154 LYS N N 15 123.300 0.200 . 1 . . . . . . . . 4704 1 576 . 1 1 155 155 SER H H 1 7.790 0.020 . 1 . . . . . . . . 4704 1 577 . 1 1 155 155 SER CA C 13 61.200 0.300 . 1 . . . . . . . . 4704 1 578 . 1 1 155 155 SER CB C 13 62.700 0.300 . 1 . . . . . . . . 4704 1 579 . 1 1 155 155 SER N N 15 117.600 0.200 . 1 . . . . . . . . 4704 1 580 . 1 1 156 156 HIS H H 1 7.530 0.020 . 1 . . . . . . . . 4704 1 581 . 1 1 156 156 HIS CA C 13 55.600 0.300 . 1 . . . . . . . . 4704 1 582 . 1 1 156 156 HIS CB C 13 28.900 0.300 . 1 . . . . . . . . 4704 1 583 . 1 1 156 156 HIS N N 15 119.700 0.200 . 1 . . . . . . . . 4704 1 584 . 1 1 157 157 GLY H H 1 7.850 0.020 . 1 . . . . . . . . 4704 1 585 . 1 1 157 157 GLY CA C 13 46.200 0.300 . 1 . . . . . . . . 4704 1 586 . 1 1 157 157 GLY N N 15 108.900 0.200 . 1 . . . . . . . . 4704 1 587 . 1 1 158 158 MET H H 1 7.810 0.020 . 1 . . . . . . . . 4704 1 588 . 1 1 158 158 MET CA C 13 54.200 0.300 . 1 . . . . . . . . 4704 1 589 . 1 1 158 158 MET CB C 13 32.700 0.300 . 1 . . . . . . . . 4704 1 590 . 1 1 158 158 MET N N 15 123.000 0.200 . 1 . . . . . . . . 4704 1 591 . 1 1 159 159 ASN H H 1 8.080 0.020 . 1 . . . . . . . . 4704 1 592 . 1 1 159 159 ASN CA C 13 53.200 0.300 . 1 . . . . . . . . 4704 1 593 . 1 1 159 159 ASN CB C 13 39.800 0.300 . 1 . . . . . . . . 4704 1 594 . 1 1 159 159 ASN N N 15 120.900 0.200 . 1 . . . . . . . . 4704 1 595 . 1 1 160 160 LEU H H 1 9.140 0.020 . 1 . . . . . . . . 4704 1 596 . 1 1 160 160 LEU CA C 13 54.500 0.300 . 1 . . . . . . . . 4704 1 597 . 1 1 160 160 LEU CB C 13 43.300 0.300 . 1 . . . . . . . . 4704 1 598 . 1 1 160 160 LEU N N 15 129.900 0.200 . 1 . . . . . . . . 4704 1 599 . 1 1 161 161 GLY H H 1 7.080 0.020 . 1 . . . . . . . . 4704 1 600 . 1 1 161 161 GLY CA C 13 45.500 0.300 . 1 . . . . . . . . 4704 1 601 . 1 1 161 161 GLY N N 15 106.800 0.200 . 1 . . . . . . . . 4704 1 602 . 1 1 162 162 SER H H 1 7.460 0.020 . 1 . . . . . . . . 4704 1 603 . 1 1 162 162 SER CA C 13 58.700 0.300 . 1 . . . . . . . . 4704 1 604 . 1 1 162 162 SER CB C 13 64.600 0.300 . 1 . . . . . . . . 4704 1 605 . 1 1 162 162 SER N N 15 110.600 0.200 . 1 . . . . . . . . 4704 1 606 . 1 1 163 163 ASN H H 1 7.750 0.020 . 1 . . . . . . . . 4704 1 607 . 1 1 163 163 ASN CA C 13 51.800 0.300 . 1 . . . . . . . . 4704 1 608 . 1 1 163 163 ASN CB C 13 40.200 0.300 . 1 . . . . . . . . 4704 1 609 . 1 1 163 163 ASN N N 15 122.500 0.200 . 1 . . . . . . . . 4704 1 610 . 1 1 164 164 TRP H H 1 9.080 0.020 . 1 . . . . . . . . 4704 1 611 . 1 1 164 164 TRP CA C 13 59.900 0.300 . 1 . . . . . . . . 4704 1 612 . 1 1 164 164 TRP CB C 13 29.500 0.300 . 1 . . . . . . . . 4704 1 613 . 1 1 164 164 TRP N N 15 129.400 0.200 . 1 . . . . . . . . 4704 1 614 . 1 1 165 165 ALA H H 1 7.360 0.020 . 1 . . . . . . . . 4704 1 615 . 1 1 165 165 ALA CA C 13 49.900 0.300 . 1 . . . . . . . . 4704 1 616 . 1 1 165 165 ALA CB C 13 18.000 0.300 . 1 . . . . . . . . 4704 1 617 . 1 1 165 165 ALA N N 15 128.200 0.200 . 1 . . . . . . . . 4704 1 618 . 1 1 166 166 TYR H H 1 6.120 0.020 . 1 . . . . . . . . 4704 1 619 . 1 1 166 166 TYR CA C 13 57.900 0.300 . 1 . . . . . . . . 4704 1 620 . 1 1 166 166 TYR CB C 13 38.400 0.300 . 1 . . . . . . . . 4704 1 621 . 1 1 166 166 TYR N N 15 117.000 0.200 . 1 . . . . . . . . 4704 1 622 . 1 1 167 167 GLN H H 1 8.610 0.020 . 1 . . . . . . . . 4704 1 623 . 1 1 167 167 GLN CA C 13 55.300 0.300 . 1 . . . . . . . . 4704 1 624 . 1 1 167 167 GLN CB C 13 34.900 0.300 . 1 . . . . . . . . 4704 1 625 . 1 1 167 167 GLN N N 15 124.100 0.200 . 1 . . . . . . . . 4704 1 626 . 1 1 168 168 VAL H H 1 9.990 0.020 . 1 . . . . . . . . 4704 1 627 . 1 1 168 168 VAL CA C 13 59.200 0.300 . 1 . . . . . . . . 4704 1 628 . 1 1 168 168 VAL CB C 13 36.800 0.300 . 1 . . . . . . . . 4704 1 629 . 1 1 168 168 VAL N N 15 120.900 0.200 . 1 . . . . . . . . 4704 1 630 . 1 1 169 169 MET H H 1 8.520 0.020 . 1 . . . . . . . . 4704 1 631 . 1 1 169 169 MET CA C 13 54.900 0.300 . 1 . . . . . . . . 4704 1 632 . 1 1 169 169 MET CB C 13 32.100 0.300 . 1 . . . . . . . . 4704 1 633 . 1 1 169 169 MET N N 15 124.100 0.200 . 1 . . . . . . . . 4704 1 634 . 1 1 170 170 ALA H H 1 9.830 0.020 . 1 . . . . . . . . 4704 1 635 . 1 1 170 170 ALA CA C 13 52.300 0.300 . 1 . . . . . . . . 4704 1 636 . 1 1 170 170 ALA CB C 13 23.400 0.300 . 1 . . . . . . . . 4704 1 637 . 1 1 170 170 ALA N N 15 135.800 0.200 . 1 . . . . . . . . 4704 1 638 . 1 1 171 171 THR H H 1 9.140 0.020 . 1 . . . . . . . . 4704 1 639 . 1 1 171 171 THR CA C 13 62.600 0.300 . 1 . . . . . . . . 4704 1 640 . 1 1 171 171 THR CB C 13 72.000 0.300 . 1 . . . . . . . . 4704 1 641 . 1 1 171 171 THR N N 15 115.500 0.200 . 1 . . . . . . . . 4704 1 642 . 1 1 172 172 GLU H H 1 8.690 0.020 . 1 . . . . . . . . 4704 1 643 . 1 1 172 172 GLU CA C 13 52.800 0.300 . 1 . . . . . . . . 4704 1 644 . 1 1 172 172 GLU CB C 13 31.800 0.300 . 1 . . . . . . . . 4704 1 645 . 1 1 172 172 GLU N N 15 127.300 0.200 . 1 . . . . . . . . 4704 1 646 . 1 1 173 173 GLY H H 1 6.010 0.020 . 1 . . . . . . . . 4704 1 647 . 1 1 173 173 GLY CA C 13 44.500 0.300 . 1 . . . . . . . . 4704 1 648 . 1 1 173 173 GLY N N 15 110.000 0.200 . 1 . . . . . . . . 4704 1 649 . 1 1 174 174 TYR H H 1 7.030 0.020 . 1 . . . . . . . . 4704 1 650 . 1 1 174 174 TYR CA C 13 56.700 0.300 . 1 . . . . . . . . 4704 1 651 . 1 1 174 174 TYR CB C 13 40.400 0.300 . 1 . . . . . . . . 4704 1 652 . 1 1 174 174 TYR N N 15 118.500 0.200 . 1 . . . . . . . . 4704 1 653 . 1 1 175 175 GLN H H 1 7.620 0.020 . 1 . . . . . . . . 4704 1 654 . 1 1 175 175 GLN CA C 13 56.500 0.300 . 1 . . . . . . . . 4704 1 655 . 1 1 175 175 GLN CB C 13 25.900 0.300 . 1 . . . . . . . . 4704 1 656 . 1 1 175 175 GLN N N 15 124.400 0.200 . 1 . . . . . . . . 4704 1 657 . 1 1 176 176 SER H H 1 7.630 0.020 . 1 . . . . . . . . 4704 1 658 . 1 1 176 176 SER CA C 13 56.400 0.300 . 1 . . . . . . . . 4704 1 659 . 1 1 176 176 SER CB C 13 68.300 0.300 . 1 . . . . . . . . 4704 1 660 . 1 1 176 176 SER N N 15 112.300 0.200 . 1 . . . . . . . . 4704 1 661 . 1 1 177 177 SER H H 1 7.580 0.020 . 1 . . . . . . . . 4704 1 662 . 1 1 177 177 SER CA C 13 56.400 0.300 . 1 . . . . . . . . 4704 1 663 . 1 1 177 177 SER CB C 13 67.100 0.300 . 1 . . . . . . . . 4704 1 664 . 1 1 177 177 SER N N 15 112.300 0.200 . 1 . . . . . . . . 4704 1 665 . 1 1 178 178 GLY H H 1 7.540 0.020 . 1 . . . . . . . . 4704 1 666 . 1 1 178 178 GLY CA C 13 44.800 0.300 . 1 . . . . . . . . 4704 1 667 . 1 1 178 178 GLY N N 15 108.700 0.200 . 1 . . . . . . . . 4704 1 668 . 1 1 179 179 SER H H 1 6.300 0.020 . 1 . . . . . . . . 4704 1 669 . 1 1 179 179 SER CA C 13 57.600 0.300 . 1 . . . . . . . . 4704 1 670 . 1 1 179 179 SER CB C 13 66.800 0.300 . 1 . . . . . . . . 4704 1 671 . 1 1 179 179 SER N N 15 113.300 0.200 . 1 . . . . . . . . 4704 1 672 . 1 1 180 180 SER H H 1 9.500 0.020 . 1 . . . . . . . . 4704 1 673 . 1 1 180 180 SER CA C 13 56.900 0.300 . 1 . . . . . . . . 4704 1 674 . 1 1 180 180 SER CB C 13 67.200 0.300 . 1 . . . . . . . . 4704 1 675 . 1 1 180 180 SER N N 15 117.600 0.200 . 1 . . . . . . . . 4704 1 676 . 1 1 181 181 ASN H H 1 9.160 0.020 . 1 . . . . . . . . 4704 1 677 . 1 1 181 181 ASN CA C 13 55.100 0.300 . 1 . . . . . . . . 4704 1 678 . 1 1 181 181 ASN CB C 13 41.100 0.300 . 1 . . . . . . . . 4704 1 679 . 1 1 181 181 ASN N N 15 126.600 0.200 . 1 . . . . . . . . 4704 1 680 . 1 1 182 182 VAL H H 1 8.600 0.020 . 1 . . . . . . . . 4704 1 681 . 1 1 182 182 VAL CA C 13 61.100 0.300 . 1 . . . . . . . . 4704 1 682 . 1 1 182 182 VAL CB C 13 36.200 0.300 . 1 . . . . . . . . 4704 1 683 . 1 1 182 182 VAL N N 15 126.800 0.200 . 1 . . . . . . . . 4704 1 684 . 1 1 183 183 THR H H 1 8.540 0.020 . 1 . . . . . . . . 4704 1 685 . 1 1 183 183 THR CA C 13 62.200 0.300 . 1 . . . . . . . . 4704 1 686 . 1 1 183 183 THR CB C 13 70.700 0.300 . 1 . . . . . . . . 4704 1 687 . 1 1 183 183 THR N N 15 124.000 0.200 . 1 . . . . . . . . 4704 1 688 . 1 1 184 184 VAL H H 1 8.520 0.020 . 1 . . . . . . . . 4704 1 689 . 1 1 184 184 VAL CA C 13 62.000 0.300 . 1 . . . . . . . . 4704 1 690 . 1 1 184 184 VAL CB C 13 35.600 0.300 . 1 . . . . . . . . 4704 1 691 . 1 1 184 184 VAL N N 15 130.100 0.200 . 1 . . . . . . . . 4704 1 692 . 1 1 185 185 TRP H H 1 9.510 0.020 . 1 . . . . . . . . 4704 1 693 . 1 1 185 185 TRP CA C 13 60.100 0.300 . 1 . . . . . . . . 4704 1 694 . 1 1 185 185 TRP CB C 13 30.200 0.300 . 1 . . . . . . . . 4704 1 695 . 1 1 185 185 TRP N N 15 133.900 0.200 . 1 . . . . . . . . 4704 1 stop_ save_