data_18088 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18088 _Entry.Title ; Post-translational S-nitrosylation is an endogenous factor fine-tuning human S100A1 protein properties ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-11-17 _Entry.Accession_date 2011-11-17 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Martina 'Lenarcic Zivkovic' . . . 18088 2 Monika Zareba-Koziol . . . 18088 3 Lilia Zhukova . . . 18088 4 Jarek Poznanski . . . 18088 5 Igor Zhukov . . . 18088 6 Aleksandra Wyslouch-Cieszynska . . . 18088 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18088 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Ca-binding proteins' . 18088 'human S100A1' . 18088 'NMR specroscopy' . 18088 S100 . 18088 S-nitrosylation . 18088 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18088 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 321 18088 '15N chemical shifts' 100 18088 '1H chemical shifts' 652 18088 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 2 . . 2013-02-15 2011-11-17 update BMRB 'update entry citation' 18088 1 . . 2012-09-24 2011-11-17 original author 'original release' 18088 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18089 'S100A1 protein without Post-translational S-nitrosylation' 18088 PDB 2LLT 'BMRB Entry Tracking System' 18088 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18088 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22989881 _Citation.Full_citation . _Citation.Title 'Post-translational S-nitrosylation is an endogenous factor fine tuning the properties of human S100A1 protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 48 _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 40457 _Citation.Page_last 40470 _Citation.Year 2012 _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 Martina 'Lenari ivkovic' . . . 18088 1 2 Monika Zarba-Kozio . . . 18088 1 3 Liliya Zhukova . . . 18088 1 4 Jarosaw Poznaski . . . 18088 1 5 Igor Zhukov . . . 18088 1 6 Aleksandra Wysouch-Cieszyska . . . 18088 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18088 _Assembly.ID 1 _Assembly.Name 'Post-translational S-nitrosylation' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'S100A1 with post-translational S-nitrosylation, strand 1' 1 $S100A1_pt A . yes native no no . . . 18088 1 2 'S100A1 with post-translational S-nitrosylation, strand 2' 1 $S100A1_pt B . yes native no no . . . 18088 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S100A1_pt _Entity.Sf_category entity _Entity.Sf_framecode S100A1_pt _Entity.Entry_ID 18088 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'S100A1 with post-translational S-nitrosylation, strand 1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSELETAMETLINVFHAHSG KEGDKYKLSKKELKELLQTE LSGFLDAQKDVDAVDKVMKE LDENGDGEVDFQEYVVLVAA LTVAXNNFFWENS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10454.682 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 16360 . S100A1(aa)_monomer . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 2 no BMRB 17857 . S100A1E32Q_calcium_binding_protein . . . . . 100.00 93 97.85 98.92 1.29e-56 . . . . 18088 1 3 no BMRB 18087 . S100A1C85M . . . . . 100.00 93 98.92 98.92 5.82e-57 . . . . 18088 1 4 no BMRB 18089 . "S100A1 without Post-translational S-nitrosylation, stand 1" . . . . . 100.00 93 98.92 98.92 5.70e-57 . . . . 18088 1 5 no BMRB 18101 . S100A1 . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 6 no BMRB 18230 . S100A1_monomer_1 . . . . . 100.00 93 98.92 98.92 5.70e-57 . . . . 18088 1 7 no BMRB 18231 . S100A1_Ca2+ . . . . . 100.00 93 98.92 98.92 5.70e-57 . . . . 18088 1 8 no BMRB 18545 . S100A1C85M . . . . . 100.00 93 98.92 98.92 5.82e-57 . . . . 18088 1 9 no PDB 2L0P . "Solution Structure Of Human Apo-S100a1 Protein By Nmr Spectroscopy" . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 10 no PDB 2LHL . "Chemical Shift Assignments And Solution Structure Of Human Apo-S100a1 E32q Mutant" . . . . . 100.00 93 97.85 98.92 1.29e-56 . . . . 18088 1 11 no PDB 2LLS . "Solution Structure Of Human Apo-S100a1 C85m" . . . . . 100.00 93 98.92 98.92 5.82e-57 . . . . 18088 1 12 no PDB 2LLT . "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" . . . . . 100.00 93 100.00 100.00 7.24e-57 . . . . 18088 1 13 no PDB 2LLU . "Post-Translational S-Nitrosylation Is An Endogenous Factor Fine-Tuning Human S100a1 Protein Properties" . . . . . 100.00 93 98.92 98.92 5.70e-57 . . . . 18088 1 14 no PDB 2LP2 . "Solution Structure And Dynamics Of Human S100a1 Protein Modified At Cysteine 85 With Homocysteine Disulfide Bond Formation In C" . . . . . 100.00 93 98.92 98.92 5.70e-57 . . . . 18088 1 15 no PDB 2LP3 . "Solution Structure Of S100a1 Ca2+" . . . . . 100.00 93 98.92 98.92 5.70e-57 . . . . 18088 1 16 no PDB 2LUX . "Calcium Saturated Form Of Human C85m S100a1 Mutant" . . . . . 100.00 93 98.92 98.92 5.82e-57 . . . . 18088 1 17 no PDB 2M3W . "Protein Structure Determination From A Set Of 4d Noesy" . . . . . 100.00 93 97.85 98.92 1.29e-56 . . . . 18088 1 18 no DBJ BAE90380 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 19 no DBJ BAG35086 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 20 no DBJ BAG70130 . "S100 calcium binding protein A1 [Homo sapiens]" . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 21 no DBJ BAG70260 . "S100 calcium binding protein A1 [Homo sapiens]" . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 22 no EMBL CAA41107 . "S100 alpha protein [Homo sapiens]" . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 23 no EMBL CAH90674 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 24 no GB AAH14392 . "S100 calcium binding protein A1 [Homo sapiens]" . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 25 no GB AAI41992 . "S100A1 protein [Bos taurus]" . . . . . 100.00 94 97.85 97.85 2.12e-56 . . . . 18088 1 26 no GB AAI48020 . "S100A1 protein [Bos taurus]" . . . . . 100.00 94 97.85 97.85 2.12e-56 . . . . 18088 1 27 no GB AAP35584 . "S100 calcium binding protein A1 [Homo sapiens]" . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 28 no GB AAP36328 . "Homo sapiens S100 calcium binding protein A1 [synthetic construct]" . . . . . 100.00 95 98.92 98.92 5.48e-57 . . . . 18088 1 29 no PRF 2003367A . "S-100 protein:SUBUNIT=alpha" . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 30 no REF NP_001092512 . "protein S100-A1 [Bos taurus]" . . . . . 100.00 94 97.85 97.85 2.12e-56 . . . . 18088 1 31 no REF NP_001127319 . "protein S100-A1 [Pongo abelii]" . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 32 no REF NP_001270255 . "uncharacterized protein LOC101926181 [Macaca fascicularis]" . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 33 no REF NP_006262 . "protein S100-A1 [Homo sapiens]" . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 34 no REF XP_001111015 . "PREDICTED: protein S100-A1 isoform 1 [Macaca mulatta]" . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 35 no SP P02639 . "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" . . . . . 100.00 94 97.85 97.85 2.12e-56 . . . . 18088 1 36 no SP P23297 . "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 37 no SP Q5RC36 . "RecName: Full=Protein S100-A1; AltName: Full=S-100 protein alpha chain; AltName: Full=S-100 protein subunit alpha; AltName: Ful" . . . . . 100.00 94 98.92 98.92 5.50e-57 . . . . 18088 1 38 no TPG DAA31796 . "TPA: S100 calcium binding protein A1 [Bos taurus]" . . . . . 100.00 94 97.85 97.85 2.12e-56 . . . . 18088 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 . GLY . 18088 1 2 . SER . 18088 1 3 . GLU . 18088 1 4 . LEU . 18088 1 5 . GLU . 18088 1 6 . THR . 18088 1 7 . ALA . 18088 1 8 . MET . 18088 1 9 . GLU . 18088 1 10 . THR . 18088 1 11 . LEU . 18088 1 12 . ILE . 18088 1 13 . ASN . 18088 1 14 . VAL . 18088 1 15 . PHE . 18088 1 16 . HIS . 18088 1 17 . ALA . 18088 1 18 . HIS . 18088 1 19 . SER . 18088 1 20 . GLY . 18088 1 21 . LYS . 18088 1 22 . GLU . 18088 1 23 . GLY . 18088 1 24 . ASP . 18088 1 25 . LYS . 18088 1 26 . TYR . 18088 1 27 . LYS . 18088 1 28 . LEU . 18088 1 29 . SER . 18088 1 30 . LYS . 18088 1 31 . LYS . 18088 1 32 . GLU . 18088 1 33 . LEU . 18088 1 34 . LYS . 18088 1 35 . GLU . 18088 1 36 . LEU . 18088 1 37 . LEU . 18088 1 38 . GLN . 18088 1 39 . THR . 18088 1 40 . GLU . 18088 1 41 . LEU . 18088 1 42 . SER . 18088 1 43 . GLY . 18088 1 44 . PHE . 18088 1 45 . LEU . 18088 1 46 . ASP . 18088 1 47 . ALA . 18088 1 48 . GLN . 18088 1 49 . LYS . 18088 1 50 . ASP . 18088 1 51 . VAL . 18088 1 52 . ASP . 18088 1 53 . ALA . 18088 1 54 . VAL . 18088 1 55 . ASP . 18088 1 56 . LYS . 18088 1 57 . VAL . 18088 1 58 . MET . 18088 1 59 . LYS . 18088 1 60 . GLU . 18088 1 61 . LEU . 18088 1 62 . ASP . 18088 1 63 . GLU . 18088 1 64 . ASN . 18088 1 65 . GLY . 18088 1 66 . ASP . 18088 1 67 . GLY . 18088 1 68 . GLU . 18088 1 69 . VAL . 18088 1 70 . ASP . 18088 1 71 . PHE . 18088 1 72 . GLN . 18088 1 73 . GLU . 18088 1 74 . TYR . 18088 1 75 . VAL . 18088 1 76 . VAL . 18088 1 77 . LEU . 18088 1 78 . VAL . 18088 1 79 . ALA . 18088 1 80 . ALA . 18088 1 81 . LEU . 18088 1 82 . THR . 18088 1 83 . VAL . 18088 1 84 . ALA . 18088 1 85 . SNC . 18088 1 86 . ASN . 18088 1 87 . ASN . 18088 1 88 . PHE . 18088 1 89 . PHE . 18088 1 90 . TRP . 18088 1 91 . GLU . 18088 1 92 . ASN . 18088 1 93 . SER . 18088 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 . GLY 1 1 18088 1 . SER 2 2 18088 1 . GLU 3 3 18088 1 . LEU 4 4 18088 1 . GLU 5 5 18088 1 . THR 6 6 18088 1 . ALA 7 7 18088 1 . MET 8 8 18088 1 . GLU 9 9 18088 1 . THR 10 10 18088 1 . LEU 11 11 18088 1 . ILE 12 12 18088 1 . ASN 13 13 18088 1 . VAL 14 14 18088 1 . PHE 15 15 18088 1 . HIS 16 16 18088 1 . ALA 17 17 18088 1 . HIS 18 18 18088 1 . SER 19 19 18088 1 . GLY 20 20 18088 1 . LYS 21 21 18088 1 . GLU 22 22 18088 1 . GLY 23 23 18088 1 . ASP 24 24 18088 1 . LYS 25 25 18088 1 . TYR 26 26 18088 1 . LYS 27 27 18088 1 . LEU 28 28 18088 1 . SER 29 29 18088 1 . LYS 30 30 18088 1 . LYS 31 31 18088 1 . GLU 32 32 18088 1 . LEU 33 33 18088 1 . LYS 34 34 18088 1 . GLU 35 35 18088 1 . LEU 36 36 18088 1 . LEU 37 37 18088 1 . GLN 38 38 18088 1 . THR 39 39 18088 1 . GLU 40 40 18088 1 . LEU 41 41 18088 1 . SER 42 42 18088 1 . GLY 43 43 18088 1 . PHE 44 44 18088 1 . LEU 45 45 18088 1 . ASP 46 46 18088 1 . ALA 47 47 18088 1 . GLN 48 48 18088 1 . LYS 49 49 18088 1 . ASP 50 50 18088 1 . VAL 51 51 18088 1 . ASP 52 52 18088 1 . ALA 53 53 18088 1 . VAL 54 54 18088 1 . ASP 55 55 18088 1 . LYS 56 56 18088 1 . VAL 57 57 18088 1 . MET 58 58 18088 1 . LYS 59 59 18088 1 . GLU 60 60 18088 1 . LEU 61 61 18088 1 . ASP 62 62 18088 1 . GLU 63 63 18088 1 . ASN 64 64 18088 1 . GLY 65 65 18088 1 . ASP 66 66 18088 1 . GLY 67 67 18088 1 . GLU 68 68 18088 1 . VAL 69 69 18088 1 . ASP 70 70 18088 1 . PHE 71 71 18088 1 . GLN 72 72 18088 1 . GLU 73 73 18088 1 . TYR 74 74 18088 1 . VAL 75 75 18088 1 . VAL 76 76 18088 1 . LEU 77 77 18088 1 . VAL 78 78 18088 1 . ALA 79 79 18088 1 . ALA 80 80 18088 1 . LEU 81 81 18088 1 . THR 82 82 18088 1 . VAL 83 83 18088 1 . ALA 84 84 18088 1 . SNC 85 85 18088 1 . ASN 86 86 18088 1 . ASN 87 87 18088 1 . PHE 88 88 18088 1 . PHE 89 89 18088 1 . TRP 90 90 18088 1 . GLU 91 91 18088 1 . ASN 92 92 18088 1 . SER 93 93 18088 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 18088 _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 $S100A1_pt . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18088 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 18088 _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 $S100A1_pt . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-30a . . . . . . 18088 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SNC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SNC _Chem_comp.Entry_ID 18088 _Chem_comp.ID SNC _Chem_comp.Provenance . _Chem_comp.Name S-NITROSO-CYSTEINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code SNC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code SNC _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID CYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H6 N2 O3 S' _Chem_comp.Formula_weight 150.156 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BUW _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Nov 23 20:36:58 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)O)N)SN=O SMILES 'OpenEye OEToolkits' 1.5.0 18088 SNC C([C@@H](C(=O)O)N)SN=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18088 SNC InChI=1S/C3H6N2O3S/c4-2(3(6)7)1-9-5-8/h2H,1,4H2,(H,6,7)/t2-/m0/s1 InChI InChI 1.03 18088 SNC N[C@@H](CSN=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 18088 SNC N[CH](CSN=O)C(O)=O SMILES CACTVS 3.341 18088 SNC O=C(O)C(N)CSN=O SMILES ACDLabs 10.04 18088 SNC XOWVFANEOZMPKG-REOHCLBHSA-N InChIKey InChI 1.03 18088 SNC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-amino-3-nitrososulfanyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18088 SNC S-nitroso-L-cysteine 'SYSTEMATIC NAME' ACDLabs 10.04 18088 SNC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 38.113 . 60.812 . 19.879 . 1.758 0.176 1.004 1 . 18088 SNC CA . CA . . C . . R 0 . . . . no no . . . . 39.062 . 60.505 . 18.805 . 0.319 0.465 1.064 2 . 18088 SNC CB . CB . . C . . N 0 . . . . no no . . . . 38.380 . 59.619 . 17.708 . -0.386 -0.220 -0.106 3 . 18088 SNC SG . SG . . S . . N 0 . . . . no no . . . . 37.682 . 58.137 . 18.544 . 0.289 0.400 -1.666 4 . 18088 SNC ND . ND . . N . . N 0 . . . . no no . . . . 38.892 . 56.905 . 18.221 . -0.565 -0.423 -2.679 5 . 18088 SNC OE . OE . . O . . N 0 . . . . no no . . . . 39.780 . 56.866 . 19.030 . -0.397 -0.280 -3.876 6 . 18088 SNC C . C . . C . . N 0 . . . . no no . . . . 39.690 . 61.731 . 18.177 . -0.242 -0.051 2.363 7 . 18088 SNC O . O . . O . . N 0 . . . . no no . . . . 40.926 . 61.883 . 18.200 . 0.251 -1.017 2.893 8 . 18088 SNC OXT . OXT . . O . . N 0 . . . . no yes . . . . 38.872 . 62.582 . 17.603 . -1.293 0.561 2.930 9 . 18088 SNC H . H . . H . . N 0 . . . . no no . . . . 38.557 . 61.389 . 20.593 . 2.070 0.444 0.082 10 . 18088 SNC H2 . H2 . . H . . N 0 . . . . no yes . . . . 37.702 . 59.966 . 20.275 . 1.856 -0.825 1.064 11 . 18088 SNC HA . HA . . H . . N 0 . . . . no no . . . . 39.895 . 59.938 . 19.282 . 0.162 1.542 1.003 12 . 18088 SNC HB2 . HB2 . . H . . N 0 . . . . no no . . . . 37.622 . 60.176 . 17.109 . -0.229 -1.297 -0.045 13 . 18088 SNC HB3 . HB3 . . H . . N 0 . . . . no no . . . . 39.068 . 59.360 . 16.869 . -1.454 -0.006 -0.062 14 . 18088 SNC HXT . HXT . . H . . N 0 . . . . no yes . . . . 39.266 . 63.351 . 17.208 . -1.654 0.229 3.764 15 . 18088 SNC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 18088 SNC 2 . SING N H no N 2 . 18088 SNC 3 . SING N H2 no N 3 . 18088 SNC 4 . SING CA CB no N 4 . 18088 SNC 5 . SING CA C no N 5 . 18088 SNC 6 . SING CA HA no N 6 . 18088 SNC 7 . SING CB SG no N 7 . 18088 SNC 8 . SING CB HB2 no N 8 . 18088 SNC 9 . SING CB HB3 no N 9 . 18088 SNC 10 . SING SG ND no N 10 . 18088 SNC 11 . DOUB ND OE no N 11 . 18088 SNC 12 . DOUB C O no N 12 . 18088 SNC 13 . SING C OXT no N 13 . 18088 SNC 14 . SING OXT HXT no N 14 . 18088 SNC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18088 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 S100A1_pt '[U-98% 13C; U-98% 15N]' . . 1 $S100A1_pt . . 0.8 . . mM . . . . 18088 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18088 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18088 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 18088 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18088 _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 'ionic strength' 150 . mM 18088 1 pH 7.2 . pH 18088 1 pressure 1 . atm 18088 1 temperature 298 . K 18088 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18088 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18088 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18088 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18088 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18088 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18088 2 'peak picking' 18088 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18088 _Software.ID 3 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18088 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18088 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18088 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18088 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18088 4 'structure solution' 18088 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18088 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18088 _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 spectrometer_1 Varian 'Uniform NMR System' . 800 . . . 18088 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 18088 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18088 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18088 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18088 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18088 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18088 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18088 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18088 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18088 1 9 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18088 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18088 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18088 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18088 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18088 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . 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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18088 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18088 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18088 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18088 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-15N HSQC' . . . 18088 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 1 1 GLY HA2 H 1 3.96 0.02 . . . . . B 1 GLY HA2 . 18088 1 2 . 1 1 1 1 GLY HA3 H 1 3.96 0.02 . . . . . B 1 GLY HA3 . 18088 1 3 . 1 1 1 1 GLY CA C 13 43.17 0.20 . . . . . B 1 GLY CA . 18088 1 4 . 1 1 2 2 SER H H 1 9.27 0.02 . . . . . B 2 SER H . 18088 1 5 . 1 1 2 2 SER HA H 1 4.69 0.02 . . . . . B 2 SER HA . 18088 1 6 . 1 1 2 2 SER HB2 H 1 4.09 0.02 . . . . . B 2 SER HB2 . 18088 1 7 . 1 1 2 2 SER HB3 H 1 4.62 0.02 . . . . . B 2 SER HB3 . 18088 1 8 . 1 1 2 2 SER CA C 13 57.27 0.20 . . . . . B 2 SER CA . 18088 1 9 . 1 1 2 2 SER CB C 13 65.14 0.20 . . . . . B 2 SER CB . 18088 1 10 . 1 1 2 2 SER N N 15 118.72 0.20 . . . . . B 2 SER N . 18088 1 11 . 1 1 3 3 GLU H H 1 9.26 0.02 . . . . . B 3 GLU H . 18088 1 12 . 1 1 3 3 GLU HA H 1 4.12 0.02 . . . . . B 3 GLU HA . 18088 1 13 . 1 1 3 3 GLU HB2 H 1 2.05 0.02 . . . . . B 3 GLU HB2 . 18088 1 14 . 1 1 3 3 GLU HB3 H 1 2.05 0.02 . . . . . B 3 GLU HB3 . 18088 1 15 . 1 1 3 3 GLU HG2 H 1 2.46 0.02 . . . . . B 3 GLU HG2 . 18088 1 16 . 1 1 3 3 GLU HG3 H 1 2.35 0.02 . . . . . B 3 GLU HG3 . 18088 1 17 . 1 1 3 3 GLU CA C 13 60.49 0.20 . . . . . B 3 GLU CA . 18088 1 18 . 1 1 3 3 GLU CB C 13 28.97 0.20 . . . . . B 3 GLU CB . 18088 1 19 . 1 1 3 3 GLU CG C 13 37.10 0.20 . . . . . B 3 GLU CG . 18088 1 20 . 1 1 3 3 GLU N N 15 122.92 0.20 . . . . . B 3 GLU N . 18088 1 21 . 1 1 4 4 LEU H H 1 8.92 0.02 . . . . . B 4 LEU H . 18088 1 22 . 1 1 4 4 LEU HA H 1 4.04 0.02 . . . . . B 4 LEU HA . 18088 1 23 . 1 1 4 4 LEU HB2 H 1 1.65 0.02 . . . . . B 4 LEU HB2 . 18088 1 24 . 1 1 4 4 LEU HB3 H 1 1.82 0.02 . . . . . B 4 LEU HB3 . 18088 1 25 . 1 1 4 4 LEU HG H 1 1.44 0.02 . . . . . B 4 LEU HG . 18088 1 26 . 1 1 4 4 LEU HD11 H 1 1.01 0.02 . . . . . B 4 LEU HD11 . 18088 1 27 . 1 1 4 4 LEU HD12 H 1 1.01 0.02 . . . . . B 4 LEU HD12 . 18088 1 28 . 1 1 4 4 LEU HD13 H 1 1.01 0.02 . . . . . B 4 LEU HD13 . 18088 1 29 . 1 1 4 4 LEU HD21 H 1 0.81 0.02 . . . . . B 4 LEU HD21 . 18088 1 30 . 1 1 4 4 LEU HD22 H 1 0.81 0.02 . . . . . B 4 LEU HD22 . 18088 1 31 . 1 1 4 4 LEU HD23 H 1 0.81 0.02 . . . . . B 4 LEU HD23 . 18088 1 32 . 1 1 4 4 LEU CA C 13 58.06 0.20 . . . . . B 4 LEU CA . 18088 1 33 . 1 1 4 4 LEU CB C 13 42.19 0.20 . . . . . B 4 LEU CB . 18088 1 34 . 1 1 4 4 LEU CG C 13 27.03 0.20 . . . . . B 4 LEU CG . 18088 1 35 . 1 1 4 4 LEU CD1 C 13 23.89 0.20 . . . . . B 4 LEU CD1 . 18088 1 36 . 1 1 4 4 LEU CD2 C 13 26.36 0.20 . . . . . B 4 LEU CD2 . 18088 1 37 . 1 1 4 4 LEU N N 15 121.14 0.20 . . . . . B 4 LEU N . 18088 1 38 . 1 1 5 5 GLU H H 1 7.88 0.02 . . . . . B 5 GLU H . 18088 1 39 . 1 1 5 5 GLU HA H 1 3.28 0.02 . . . . . B 5 GLU HA . 18088 1 40 . 1 1 5 5 GLU HB2 H 1 2.04 0.02 . . . . . B 5 GLU HB2 . 18088 1 41 . 1 1 5 5 GLU HB3 H 1 1.65 0.02 . . . . . B 5 GLU HB3 . 18088 1 42 . 1 1 5 5 GLU HG2 H 1 0.47 0.02 . . . . . B 5 GLU HG2 . 18088 1 43 . 1 1 5 5 GLU HG3 H 1 2.28 0.02 . . . . . B 5 GLU HG3 . 18088 1 44 . 1 1 5 5 GLU CA C 13 59.67 0.20 . . . . . B 5 GLU CA . 18088 1 45 . 1 1 5 5 GLU CB C 13 29.15 0.20 . . . . . B 5 GLU CB . 18088 1 46 . 1 1 5 5 GLU CG C 13 37.56 0.20 . . . . . B 5 GLU CG . 18088 1 47 . 1 1 5 5 GLU N N 15 118.71 0.20 . . . . . B 5 GLU N . 18088 1 48 . 1 1 6 6 THR H H 1 8.44 0.02 . . . . . B 6 THR H . 18088 1 49 . 1 1 6 6 THR HA H 1 4.02 0.02 . . . . . B 6 THR HA . 18088 1 50 . 1 1 6 6 THR HB H 1 4.42 0.02 . . . . . B 6 THR HB . 18088 1 51 . 1 1 6 6 THR HG21 H 1 1.29 0.02 . . . . . B 6 THR HG21 . 18088 1 52 . 1 1 6 6 THR HG22 H 1 1.29 0.02 . . . . . B 6 THR HG22 . 18088 1 53 . 1 1 6 6 THR HG23 H 1 1.29 0.02 . . . . . B 6 THR HG23 . 18088 1 54 . 1 1 6 6 THR CA C 13 66.58 0.20 . . . . . B 6 THR CA . 18088 1 55 . 1 1 6 6 THR CB C 13 68.62 0.20 . . . . . B 6 THR CB . 18088 1 56 . 1 1 6 6 THR CG2 C 13 21.55 0.20 . . . . . B 6 THR CG2 . 18088 1 57 . 1 1 6 6 THR N N 15 116.05 0.20 . . . . . B 6 THR N . 18088 1 58 . 1 1 7 7 ALA H H 1 8.32 0.02 . . . . . B 7 ALA H . 18088 1 59 . 1 1 7 7 ALA HA H 1 4.28 0.02 . . . . . B 7 ALA HA . 18088 1 60 . 1 1 7 7 ALA HB1 H 1 1.70 0.02 . . . . . B 7 ALA HB1 . 18088 1 61 . 1 1 7 7 ALA HB2 H 1 1.70 0.02 . . . . . B 7 ALA HB2 . 18088 1 62 . 1 1 7 7 ALA HB3 H 1 1.70 0.02 . . . . . B 7 ALA HB3 . 18088 1 63 . 1 1 7 7 ALA CA C 13 55.60 0.20 . . . . . B 7 ALA CA . 18088 1 64 . 1 1 7 7 ALA CB C 13 18.07 0.20 . . . . . B 7 ALA CB . 18088 1 65 . 1 1 7 7 ALA N N 15 125.84 0.20 . . . . . B 7 ALA N . 18088 1 66 . 1 1 8 8 MET H H 1 8.15 0.02 . . . . . B 8 MET H . 18088 1 67 . 1 1 8 8 MET HA H 1 4.86 0.02 . . . . . B 8 MET HA . 18088 1 68 . 1 1 8 8 MET HB2 H 1 2.27 0.02 . . . . . B 8 MET HB2 . 18088 1 69 . 1 1 8 8 MET HB3 H 1 2.58 0.02 . . . . . B 8 MET HB3 . 18088 1 70 . 1 1 8 8 MET HG2 H 1 2.88 0.02 . . . . . B 8 MET HG2 . 18088 1 71 . 1 1 8 8 MET HG3 H 1 2.75 0.02 . . . . . B 8 MET HG3 . 18088 1 72 . 1 1 8 8 MET HE1 H 1 2.04 0.02 . . . . . B 8 MET HE . 18088 1 73 . 1 1 8 8 MET HE2 H 1 2.04 0.02 . . . . . B 8 MET HE . 18088 1 74 . 1 1 8 8 MET HE3 H 1 2.04 0.02 . . . . . B 8 MET HE . 18088 1 75 . 1 1 8 8 MET CA C 13 56.51 0.20 . . . . . B 8 MET CA . 18088 1 76 . 1 1 8 8 MET CB C 13 28.93 0.20 . . . . . B 8 MET CB . 18088 1 77 . 1 1 8 8 MET CG C 13 30.66 0.20 . . . . . B 8 MET CG . 18088 1 78 . 1 1 8 8 MET CE C 13 14.54 0.20 . . . . . B 8 MET CE . 18088 1 79 . 1 1 8 8 MET N N 15 115.33 0.20 . . . . . B 8 MET N . 18088 1 80 . 1 1 9 9 GLU H H 1 8.76 0.02 . . . . . B 9 GLU H . 18088 1 81 . 1 1 9 9 GLU HA H 1 4.16 0.02 . . . . . B 9 GLU HA . 18088 1 82 . 1 1 9 9 GLU HB2 H 1 2.46 0.02 . . . . . B 9 GLU HB2 . 18088 1 83 . 1 1 9 9 GLU HB3 H 1 2.19 0.02 . . . . . B 9 GLU HB3 . 18088 1 84 . 1 1 9 9 GLU HG2 H 1 2.46 0.02 . . . . . B 9 GLU HG2 . 18088 1 85 . 1 1 9 9 GLU HG3 H 1 2.73 0.02 . . . . . B 9 GLU HG3 . 18088 1 86 . 1 1 9 9 GLU CA C 13 59.95 0.20 . . . . . B 9 GLU CA . 18088 1 87 . 1 1 9 9 GLU CB C 13 28.82 0.20 . . . . . B 9 GLU CB . 18088 1 88 . 1 1 9 9 GLU CG C 13 36.52 0.20 . . . . . B 9 GLU CG . 18088 1 89 . 1 1 9 9 GLU N N 15 120.41 0.20 . . . . . B 9 GLU N . 18088 1 90 . 1 1 10 10 THR H H 1 8.51 0.02 . . . . . B 10 THR H . 18088 1 91 . 1 1 10 10 THR HA H 1 4.13 0.02 . . . . . B 10 THR HA . 18088 1 92 . 1 1 10 10 THR HB H 1 4.68 0.02 . . . . . B 10 THR HB . 18088 1 93 . 1 1 10 10 THR HG21 H 1 1.25 0.02 . . . . . B 10 THR HG21 . 18088 1 94 . 1 1 10 10 THR HG22 H 1 1.25 0.02 . . . . . B 10 THR HG22 . 18088 1 95 . 1 1 10 10 THR HG23 H 1 1.25 0.02 . . . . . B 10 THR HG23 . 18088 1 96 . 1 1 10 10 THR CA C 13 67.18 0.20 . . . . . B 10 THR CA . 18088 1 97 . 1 1 10 10 THR CB C 13 67.77 0.20 . . . . . B 10 THR CB . 18088 1 98 . 1 1 10 10 THR CG2 C 13 22.51 0.20 . . . . . B 10 THR CG2 . 18088 1 99 . 1 1 10 10 THR N N 15 118.82 0.20 . . . . . B 10 THR N . 18088 1 100 . 1 1 11 11 LEU H H 1 8.38 0.02 . . . . . B 11 LEU H . 18088 1 101 . 1 1 11 11 LEU HA H 1 4.08 0.02 . . . . . B 11 LEU HA . 18088 1 102 . 1 1 11 11 LEU HB2 H 1 2.56 0.02 . . . . . B 11 LEU HB2 . 18088 1 103 . 1 1 11 11 LEU HB3 H 1 1.72 0.02 . . . . . B 11 LEU HB3 . 18088 1 104 . 1 1 11 11 LEU HG H 1 1.87 0.02 . . . . . B 11 LEU HG . 18088 1 105 . 1 1 11 11 LEU HD11 H 1 0.85 0.02 . . . . . B 11 LEU HD11 . 18088 1 106 . 1 1 11 11 LEU HD12 H 1 0.85 0.02 . . . . . B 11 LEU HD12 . 18088 1 107 . 1 1 11 11 LEU HD13 H 1 0.85 0.02 . . . . . B 11 LEU HD13 . 18088 1 108 . 1 1 11 11 LEU HD21 H 1 0.97 0.02 . . . . . B 11 LEU HD21 . 18088 1 109 . 1 1 11 11 LEU HD22 H 1 0.97 0.02 . . . . . B 11 LEU HD22 . 18088 1 110 . 1 1 11 11 LEU HD23 H 1 0.97 0.02 . . . . . B 11 LEU HD23 . 18088 1 111 . 1 1 11 11 LEU CA C 13 60.25 0.20 . . . . . B 11 LEU CA . 18088 1 112 . 1 1 11 11 LEU CB C 13 41.90 0.20 . . . . . B 11 LEU CB . 18088 1 113 . 1 1 11 11 LEU CG C 13 29.38 0.20 . . . . . B 11 LEU CG . 18088 1 114 . 1 1 11 11 LEU CD1 C 13 24.69 0.20 . . . . . B 11 LEU CD1 . 18088 1 115 . 1 1 11 11 LEU CD2 C 13 25.74 0.20 . . . . . B 11 LEU CD2 . 18088 1 116 . 1 1 11 11 LEU N N 15 121.84 0.20 . . . . . B 11 LEU N . 18088 1 117 . 1 1 12 12 ILE H H 1 8.52 0.02 . . . . . B 12 ILE H . 18088 1 118 . 1 1 12 12 ILE HA H 1 3.54 0.02 . . . . . B 12 ILE HA . 18088 1 119 . 1 1 12 12 ILE HB H 1 1.86 0.02 . . . . . B 12 ILE HB . 18088 1 120 . 1 1 12 12 ILE HG12 H 1 1.89 0.02 . . . . . B 12 ILE HG12 . 18088 1 121 . 1 1 12 12 ILE HG13 H 1 0.13 0.02 . . . . . B 12 ILE HG13 . 18088 1 122 . 1 1 12 12 ILE HG21 H 1 -0.11 0.02 . . . . . B 12 ILE HG2 . 18088 1 123 . 1 1 12 12 ILE HG22 H 1 -0.11 0.02 . . . . . B 12 ILE HG2 . 18088 1 124 . 1 1 12 12 ILE HG23 H 1 -0.11 0.02 . . . . . B 12 ILE HG2 . 18088 1 125 . 1 1 12 12 ILE HD11 H 1 0.61 0.02 . . . . . B 12 ILE HD1 . 18088 1 126 . 1 1 12 12 ILE HD12 H 1 0.61 0.02 . . . . . B 12 ILE HD1 . 18088 1 127 . 1 1 12 12 ILE HD13 H 1 0.61 0.02 . . . . . B 12 ILE HD1 . 18088 1 128 . 1 1 12 12 ILE CA C 13 66.12 0.20 . . . . . B 12 ILE CA . 18088 1 129 . 1 1 12 12 ILE CB C 13 38.34 0.20 . . . . . B 12 ILE CB . 18088 1 130 . 1 1 12 12 ILE CG1 C 13 29.45 0.20 . . . . . B 12 ILE CG1 . 18088 1 131 . 1 1 12 12 ILE CG2 C 13 15.92 0.20 . . . . . B 12 ILE CG2 . 18088 1 132 . 1 1 12 12 ILE CD1 C 13 14.22 0.20 . . . . . B 12 ILE CD1 . 18088 1 133 . 1 1 12 12 ILE N N 15 121.31 0.20 . . . . . B 12 ILE N . 18088 1 134 . 1 1 13 13 ASN H H 1 8.70 0.02 . . . . . B 13 ASN H . 18088 1 135 . 1 1 13 13 ASN HA H 1 4.37 0.02 . . . . . B 13 ASN HA . 18088 1 136 . 1 1 13 13 ASN HB2 H 1 3.07 0.02 . . . . . B 13 ASN HB2 . 18088 1 137 . 1 1 13 13 ASN HB3 H 1 2.91 0.02 . . . . . B 13 ASN HB3 . 18088 1 138 . 1 1 13 13 ASN HD21 H 1 7.76 0.02 . . . . . B 13 ASN HD21 . 18088 1 139 . 1 1 13 13 ASN HD22 H 1 6.93 0.02 . . . . . B 13 ASN HD22 . 18088 1 140 . 1 1 13 13 ASN CA C 13 56.54 0.20 . . . . . B 13 ASN CA . 18088 1 141 . 1 1 13 13 ASN CB C 13 37.91 0.20 . . . . . B 13 ASN CB . 18088 1 142 . 1 1 13 13 ASN N N 15 120.57 0.20 . . . . . B 13 ASN N . 18088 1 143 . 1 1 13 13 ASN ND2 N 15 112.38 0.20 . . . . . B 13 ASN ND2 . 18088 1 144 . 1 1 14 14 VAL H H 1 8.90 0.02 . . . . . B 14 VAL H . 18088 1 145 . 1 1 14 14 VAL HA H 1 3.88 0.02 . . . . . B 14 VAL HA . 18088 1 146 . 1 1 14 14 VAL HB H 1 2.21 0.02 . . . . . B 14 VAL HB . 18088 1 147 . 1 1 14 14 VAL HG11 H 1 1.16 0.02 . . . . . B 14 VAL HG11 . 18088 1 148 . 1 1 14 14 VAL HG12 H 1 1.16 0.02 . . . . . B 14 VAL HG12 . 18088 1 149 . 1 1 14 14 VAL HG13 H 1 1.16 0.02 . . . . . B 14 VAL HG13 . 18088 1 150 . 1 1 14 14 VAL HG21 H 1 1.16 0.02 . . . . . B 14 VAL HG21 . 18088 1 151 . 1 1 14 14 VAL HG22 H 1 1.16 0.02 . . . . . B 14 VAL HG22 . 18088 1 152 . 1 1 14 14 VAL HG23 H 1 1.16 0.02 . . . . . B 14 VAL HG23 . 18088 1 153 . 1 1 14 14 VAL CA C 13 66.51 0.20 . . . . . B 14 VAL CA . 18088 1 154 . 1 1 14 14 VAL CB C 13 31.82 0.20 . . . . . B 14 VAL CB . 18088 1 155 . 1 1 14 14 VAL CG1 C 13 21.97 0.20 . . . . . B 14 VAL CG1 . 18088 1 156 . 1 1 14 14 VAL CG2 C 13 22.80 0.20 . . . . . B 14 VAL CG2 . 18088 1 157 . 1 1 14 14 VAL N N 15 122.04 0.20 . . . . . B 14 VAL N . 18088 1 158 . 1 1 15 15 PHE H H 1 7.49 0.02 . . . . . B 15 PHE H . 18088 1 159 . 1 1 15 15 PHE HA H 1 3.58 0.02 . . . . . B 15 PHE HA . 18088 1 160 . 1 1 15 15 PHE HB2 H 1 3.38 0.02 . . . . . B 15 PHE HB2 . 18088 1 161 . 1 1 15 15 PHE HB3 H 1 2.89 0.02 . . . . . B 15 PHE HB3 . 18088 1 162 . 1 1 15 15 PHE HD1 H 1 6.37 0.02 . . . . . B 15 PHE HD1 . 18088 1 163 . 1 1 15 15 PHE HD2 H 1 6.37 0.02 . . . . . B 15 PHE HD2 . 18088 1 164 . 1 1 15 15 PHE HE1 H 1 7.26 0.02 . . . . . B 15 PHE HE1 . 18088 1 165 . 1 1 15 15 PHE HE2 H 1 7.26 0.02 . . . . . B 15 PHE HE2 . 18088 1 166 . 1 1 15 15 PHE HZ H 1 7.24 0.02 . . . . . B 15 PHE HZ . 18088 1 167 . 1 1 15 15 PHE CA C 13 62.38 0.20 . . . . . B 15 PHE CA . 18088 1 168 . 1 1 15 15 PHE CB C 13 39.43 0.20 . . . . . B 15 PHE CB . 18088 1 169 . 1 1 15 15 PHE CD1 C 13 131.36 0.20 . . . . . B 15 PHE CD1 . 18088 1 170 . 1 1 15 15 PHE CD2 C 13 131.36 0.20 . . . . . B 15 PHE CD2 . 18088 1 171 . 1 1 15 15 PHE CE1 C 13 131.20 0.20 . . . . . B 15 PHE CE1 . 18088 1 172 . 1 1 15 15 PHE CE2 C 13 131.20 0.20 . . . . . B 15 PHE CE2 . 18088 1 173 . 1 1 15 15 PHE CZ C 13 129.32 0.20 . . . . . B 15 PHE CZ . 18088 1 174 . 1 1 15 15 PHE N N 15 120.41 0.20 . . . . . B 15 PHE N . 18088 1 175 . 1 1 16 16 HIS H H 1 9.28 0.02 . . . . . B 16 HIS H . 18088 1 176 . 1 1 16 16 HIS HA H 1 5.22 0.02 . . . . . B 16 HIS HA . 18088 1 177 . 1 1 16 16 HIS HB2 H 1 2.89 0.02 . . . . . B 16 HIS HB2 . 18088 1 178 . 1 1 16 16 HIS HB3 H 1 3.14 0.02 . . . . . B 16 HIS HB3 . 18088 1 179 . 1 1 16 16 HIS HD2 H 1 7.04 0.02 . . . . . B 16 HIS HD2 . 18088 1 180 . 1 1 16 16 HIS HE1 H 1 7.99 0.02 . . . . . B 16 HIS HE1 . 18088 1 181 . 1 1 16 16 HIS CA C 13 55.33 0.20 . . . . . B 16 HIS CA . 18088 1 182 . 1 1 16 16 HIS CB C 13 30.18 0.20 . . . . . B 16 HIS CB . 18088 1 183 . 1 1 16 16 HIS CD2 C 13 120.94 0.20 . . . . . B 16 HIS CD2 . 18088 1 184 . 1 1 16 16 HIS CE1 C 13 137.10 0.20 . . . . . B 16 HIS CE1 . 18088 1 185 . 1 1 16 16 HIS N N 15 118.20 0.20 . . . . . B 16 HIS N . 18088 1 186 . 1 1 17 17 ALA H H 1 8.18 0.02 . . . . . B 17 ALA H . 18088 1 187 . 1 1 17 17 ALA HA H 1 3.83 0.02 . . . . . B 17 ALA HA . 18088 1 188 . 1 1 17 17 ALA HB1 H 1 1.43 0.02 . . . . . B 17 ALA HB1 . 18088 1 189 . 1 1 17 17 ALA HB2 H 1 1.43 0.02 . . . . . B 17 ALA HB2 . 18088 1 190 . 1 1 17 17 ALA HB3 H 1 1.43 0.02 . . . . . B 17 ALA HB3 . 18088 1 191 . 1 1 17 17 ALA CA C 13 54.43 0.20 . . . . . B 17 ALA CA . 18088 1 192 . 1 1 17 17 ALA CB C 13 17.53 0.20 . . . . . B 17 ALA CB . 18088 1 193 . 1 1 17 17 ALA N N 15 121.06 0.20 . . . . . B 17 ALA N . 18088 1 194 . 1 1 18 18 HIS H H 1 7.41 0.02 . . . . . B 18 HIS H . 18088 1 195 . 1 1 18 18 HIS HA H 1 4.38 0.02 . . . . . B 18 HIS HA . 18088 1 196 . 1 1 18 18 HIS HB2 H 1 3.15 0.02 . . . . . B 18 HIS HB2 . 18088 1 197 . 1 1 18 18 HIS HB3 H 1 2.79 0.02 . . . . . B 18 HIS HB3 . 18088 1 198 . 1 1 18 18 HIS HD2 H 1 7.86 0.02 . . . . . B 18 HIS HD2 . 18088 1 199 . 1 1 18 18 HIS HE1 H 1 8.52 0.02 . . . . . B 18 HIS HE1 . 18088 1 200 . 1 1 18 18 HIS CA C 13 56.43 0.20 . . . . . B 18 HIS CA . 18088 1 201 . 1 1 18 18 HIS CB C 13 30.95 0.20 . . . . . B 18 HIS CB . 18088 1 202 . 1 1 18 18 HIS CD2 C 13 121.95 0.20 . . . . . B 18 HIS CD2 . 18088 1 203 . 1 1 18 18 HIS CE1 C 13 136.48 0.20 . . . . . B 18 HIS CE1 . 18088 1 204 . 1 1 18 18 HIS N N 15 112.58 0.20 . . . . . B 18 HIS N . 18088 1 205 . 1 1 19 19 SER HA H 1 4.10 0.02 . . . . . B 19 SER HA . 18088 1 206 . 1 1 19 19 SER HB2 H 1 2.58 0.02 . . . . . B 19 SER HB2 . 18088 1 207 . 1 1 19 19 SER HB3 H 1 3.75 0.02 . . . . . B 19 SER HB3 . 18088 1 208 . 1 1 19 19 SER CA C 13 60.25 0.20 . . . . . B 19 SER CA . 18088 1 209 . 1 1 19 19 SER CB C 13 61.70 0.20 . . . . . B 19 SER CB . 18088 1 210 . 1 1 20 20 GLY H H 1 8.26 0.02 . . . . . B 20 GLY H . 18088 1 211 . 1 1 20 20 GLY HA2 H 1 3.91 0.02 . . . . . B 20 GLY HA2 . 18088 1 212 . 1 1 20 20 GLY HA3 H 1 3.91 0.02 . . . . . B 20 GLY HA3 . 18088 1 213 . 1 1 20 20 GLY CA C 13 45.15 0.20 . . . . . B 20 GLY CA . 18088 1 214 . 1 1 20 20 GLY N N 15 106.83 0.20 . . . . . B 20 GLY N . 18088 1 215 . 1 1 21 21 LYS H H 1 7.67 0.02 . . . . . B 21 LYS H . 18088 1 216 . 1 1 21 21 LYS HA H 1 3.97 0.02 . . . . . B 21 LYS HA . 18088 1 217 . 1 1 21 21 LYS HB2 H 1 1.78 0.02 . . . . . B 21 LYS HB2 . 18088 1 218 . 1 1 21 21 LYS HB3 H 1 1.78 0.02 . . . . . B 21 LYS HB3 . 18088 1 219 . 1 1 21 21 LYS HG2 H 1 1.53 0.02 . . . . . B 21 LYS HG2 . 18088 1 220 . 1 1 21 21 LYS HG3 H 1 1.38 0.02 . . . . . B 21 LYS HG3 . 18088 1 221 . 1 1 21 21 LYS HD2 H 1 1.65 0.02 . . . . . B 21 LYS HD2 . 18088 1 222 . 1 1 21 21 LYS HD3 H 1 1.65 0.02 . . . . . B 21 LYS HD3 . 18088 1 223 . 1 1 21 21 LYS HE2 H 1 2.91 0.02 . . . . . B 21 LYS HE2 . 18088 1 224 . 1 1 21 21 LYS HE3 H 1 2.91 0.02 . . . . . B 21 LYS HE3 . 18088 1 225 . 1 1 21 21 LYS CA C 13 58.50 0.20 . . . . . B 21 LYS CA . 18088 1 226 . 1 1 21 21 LYS CB C 13 32.70 0.20 . . . . . B 21 LYS CB . 18088 1 227 . 1 1 21 21 LYS CG C 13 25.24 0.20 . . . . . B 21 LYS CG . 18088 1 228 . 1 1 21 21 LYS CD C 13 29.35 0.20 . . . . . B 21 LYS CD . 18088 1 229 . 1 1 21 21 LYS CE C 13 41.67 0.20 . . . . . B 21 LYS CE . 18088 1 230 . 1 1 21 21 LYS N N 15 120.31 0.20 . . . . . B 21 LYS N . 18088 1 231 . 1 1 22 22 GLU H H 1 7.87 0.02 . . . . . B 22 GLU H . 18088 1 232 . 1 1 22 22 GLU HA H 1 4.43 0.02 . . . . . B 22 GLU HA . 18088 1 233 . 1 1 22 22 GLU HB2 H 1 1.93 0.02 . . . . . B 22 GLU HB2 . 18088 1 234 . 1 1 22 22 GLU HB3 H 1 2.13 0.02 . . . . . B 22 GLU HB3 . 18088 1 235 . 1 1 22 22 GLU HG2 H 1 2.17 0.02 . . . . . B 22 GLU HG2 . 18088 1 236 . 1 1 22 22 GLU HG3 H 1 2.17 0.02 . . . . . B 22 GLU HG3 . 18088 1 237 . 1 1 22 22 GLU CA C 13 55.32 0.20 . . . . . B 22 GLU CA . 18088 1 238 . 1 1 22 22 GLU CB C 13 31.15 0.20 . . . . . B 22 GLU CB . 18088 1 239 . 1 1 22 22 GLU CG C 13 35.61 0.20 . . . . . B 22 GLU CG . 18088 1 240 . 1 1 22 22 GLU N N 15 117.24 0.20 . . . . . B 22 GLU N . 18088 1 241 . 1 1 23 23 GLY H H 1 8.11 0.02 . . . . . B 23 GLY H . 18088 1 242 . 1 1 23 23 GLY HA2 H 1 3.97 0.02 . . . . . B 23 GLY HA2 . 18088 1 243 . 1 1 23 23 GLY HA3 H 1 3.68 0.02 . . . . . B 23 GLY HA3 . 18088 1 244 . 1 1 23 23 GLY CA C 13 45.86 0.20 . . . . . B 23 GLY CA . 18088 1 245 . 1 1 23 23 GLY N N 15 107.91 0.20 . . . . . B 23 GLY N . 18088 1 246 . 1 1 24 24 ASP H H 1 8.18 0.02 . . . . . B 24 ASP H . 18088 1 247 . 1 1 24 24 ASP HA H 1 4.55 0.02 . . . . . B 24 ASP HA . 18088 1 248 . 1 1 24 24 ASP HB2 H 1 2.57 0.02 . . . . . B 24 ASP HB2 . 18088 1 249 . 1 1 24 24 ASP HB3 H 1 2.82 0.02 . . . . . B 24 ASP HB3 . 18088 1 250 . 1 1 24 24 ASP CA C 13 53.49 0.20 . . . . . B 24 ASP CA . 18088 1 251 . 1 1 24 24 ASP CB C 13 42.36 0.20 . . . . . B 24 ASP CB . 18088 1 252 . 1 1 24 24 ASP N N 15 122.90 0.20 . . . . . B 24 ASP N . 18088 1 253 . 1 1 25 25 LYS H H 1 8.44 0.02 . . . . . B 25 LYS H . 18088 1 254 . 1 1 25 25 LYS HA H 1 4.09 0.02 . . . . . B 25 LYS HA . 18088 1 255 . 1 1 25 25 LYS HB2 H 1 1.56 0.02 . . . . . B 25 LYS HB2 . 18088 1 256 . 1 1 25 25 LYS HB3 H 1 1.66 0.02 . . . . . B 25 LYS HB3 . 18088 1 257 . 1 1 25 25 LYS HG2 H 1 0.67 0.02 . . . . . B 25 LYS HG2 . 18088 1 258 . 1 1 25 25 LYS HG3 H 1 -0.03 0.02 . . . . . B 25 LYS HG3 . 18088 1 259 . 1 1 25 25 LYS HD2 H 1 1.20 0.02 . . . . . B 25 LYS HD2 . 18088 1 260 . 1 1 25 25 LYS HD3 H 1 1.03 0.02 . . . . . B 25 LYS HD3 . 18088 1 261 . 1 1 25 25 LYS HE2 H 1 2.10 0.02 . . . . . B 25 LYS HE2 . 18088 1 262 . 1 1 25 25 LYS HE3 H 1 2.17 0.02 . . . . . B 25 LYS HE3 . 18088 1 263 . 1 1 25 25 LYS CA C 13 57.38 0.20 . . . . . B 25 LYS CA . 18088 1 264 . 1 1 25 25 LYS CB C 13 31.95 0.20 . . . . . B 25 LYS CB . 18088 1 265 . 1 1 25 25 LYS CG C 13 22.39 0.20 . . . . . B 25 LYS CG . 18088 1 266 . 1 1 25 25 LYS CD C 13 29.33 0.20 . . . . . B 25 LYS CD . 18088 1 267 . 1 1 25 25 LYS CE C 13 41.50 0.20 . . . . . B 25 LYS CE . 18088 1 268 . 1 1 25 25 LYS N N 15 124.81 0.20 . . . . . B 25 LYS N . 18088 1 269 . 1 1 26 26 TYR H H 1 8.49 0.02 . . . . . B 26 TYR H . 18088 1 270 . 1 1 26 26 TYR HA H 1 5.12 0.02 . . . . . B 26 TYR HA . 18088 1 271 . 1 1 26 26 TYR HB2 H 1 3.01 0.02 . . . . . B 26 TYR HB2 . 18088 1 272 . 1 1 26 26 TYR HB3 H 1 3.56 0.02 . . . . . B 26 TYR HB3 . 18088 1 273 . 1 1 26 26 TYR HD1 H 1 7.16 0.02 . . . . . B 26 TYR HD1 . 18088 1 274 . 1 1 26 26 TYR HD2 H 1 7.16 0.02 . . . . . B 26 TYR HD2 . 18088 1 275 . 1 1 26 26 TYR HE1 H 1 6.07 0.02 . . . . . B 26 TYR HE1 . 18088 1 276 . 1 1 26 26 TYR HE2 H 1 6.07 0.02 . . . . . B 26 TYR HE2 . 18088 1 277 . 1 1 26 26 TYR CA C 13 57.35 0.20 . . . . . B 26 TYR CA . 18088 1 278 . 1 1 26 26 TYR CB C 13 37.67 0.20 . . . . . B 26 TYR CB . 18088 1 279 . 1 1 26 26 TYR CD1 C 13 132.08 0.20 . . . . . B 26 TYR CD1 . 18088 1 280 . 1 1 26 26 TYR CD2 C 13 132.08 0.20 . . . . . B 26 TYR CD2 . 18088 1 281 . 1 1 26 26 TYR CE1 C 13 117.34 0.20 . . . . . B 26 TYR CE1 . 18088 1 282 . 1 1 26 26 TYR CE2 C 13 117.34 0.20 . . . . . B 26 TYR CE2 . 18088 1 283 . 1 1 26 26 TYR N N 15 117.20 0.20 . . . . . B 26 TYR N . 18088 1 284 . 1 1 27 27 LYS H H 1 7.87 0.02 . . . . . B 27 LYS H . 18088 1 285 . 1 1 27 27 LYS HA H 1 5.48 0.02 . . . . . B 27 LYS HA . 18088 1 286 . 1 1 27 27 LYS HB2 H 1 1.65 0.02 . . . . . B 27 LYS HB2 . 18088 1 287 . 1 1 27 27 LYS HB3 H 1 1.80 0.02 . . . . . B 27 LYS HB3 . 18088 1 288 . 1 1 27 27 LYS HG2 H 1 1.26 0.02 . . . . . B 27 LYS HG2 . 18088 1 289 . 1 1 27 27 LYS HG3 H 1 1.50 0.02 . . . . . B 27 LYS HG3 . 18088 1 290 . 1 1 27 27 LYS HD2 H 1 1.77 0.02 . . . . . B 27 LYS HD2 . 18088 1 291 . 1 1 27 27 LYS HD3 H 1 1.48 0.02 . . . . . B 27 LYS HD3 . 18088 1 292 . 1 1 27 27 LYS HE2 H 1 2.99 0.02 . . . . . B 27 LYS HE2 . 18088 1 293 . 1 1 27 27 LYS HE3 H 1 3.04 0.02 . . . . . B 27 LYS HE3 . 18088 1 294 . 1 1 27 27 LYS CA C 13 53.76 0.20 . . . . . B 27 LYS CA . 18088 1 295 . 1 1 27 27 LYS CB C 13 37.42 0.20 . . . . . B 27 LYS CB . 18088 1 296 . 1 1 27 27 LYS CG C 13 24.52 0.20 . . . . . B 27 LYS CG . 18088 1 297 . 1 1 27 27 LYS CD C 13 28.51 0.20 . . . . . B 27 LYS CD . 18088 1 298 . 1 1 27 27 LYS CE C 13 42.11 0.20 . . . . . B 27 LYS CE . 18088 1 299 . 1 1 27 27 LYS N N 15 118.32 0.20 . . . . . B 27 LYS N . 18088 1 300 . 1 1 28 28 LEU H H 1 8.84 0.02 . . . . . B 28 LEU H . 18088 1 301 . 1 1 28 28 LEU HA H 1 4.72 0.02 . . . . . B 28 LEU HA . 18088 1 302 . 1 1 28 28 LEU HB2 H 1 1.59 0.02 . . . . . B 28 LEU HB2 . 18088 1 303 . 1 1 28 28 LEU HB3 H 1 0.96 0.02 . . . . . B 28 LEU HB3 . 18088 1 304 . 1 1 28 28 LEU HG H 1 1.53 0.02 . . . . . B 28 LEU HG . 18088 1 305 . 1 1 28 28 LEU HD11 H 1 0.55 0.02 . . . . . B 28 LEU HD11 . 18088 1 306 . 1 1 28 28 LEU HD12 H 1 0.55 0.02 . . . . . B 28 LEU HD12 . 18088 1 307 . 1 1 28 28 LEU HD13 H 1 0.55 0.02 . . . . . B 28 LEU HD13 . 18088 1 308 . 1 1 28 28 LEU HD21 H 1 0.51 0.02 . . . . . B 28 LEU HD21 . 18088 1 309 . 1 1 28 28 LEU HD22 H 1 0.51 0.02 . . . . . B 28 LEU HD22 . 18088 1 310 . 1 1 28 28 LEU HD23 H 1 0.51 0.02 . . . . . B 28 LEU HD23 . 18088 1 311 . 1 1 28 28 LEU CA C 13 52.72 0.20 . . . . . B 28 LEU CA . 18088 1 312 . 1 1 28 28 LEU CB C 13 46.38 0.20 . . . . . B 28 LEU CB . 18088 1 313 . 1 1 28 28 LEU CG C 13 26.04 0.20 . . . . . B 28 LEU CG . 18088 1 314 . 1 1 28 28 LEU CD1 C 13 26.01 0.20 . . . . . B 28 LEU CD1 . 18088 1 315 . 1 1 28 28 LEU CD2 C 13 26.50 0.20 . . . . . B 28 LEU CD2 . 18088 1 316 . 1 1 28 28 LEU N N 15 121.53 0.20 . . . . . B 28 LEU N . 18088 1 317 . 1 1 29 29 SER H H 1 8.94 0.02 . . . . . B 29 SER H . 18088 1 318 . 1 1 29 29 SER HA H 1 5.04 0.02 . . . . . B 29 SER HA . 18088 1 319 . 1 1 29 29 SER HB2 H 1 4.52 0.02 . . . . . B 29 SER HB2 . 18088 1 320 . 1 1 29 29 SER HB3 H 1 4.13 0.02 . . . . . B 29 SER HB3 . 18088 1 321 . 1 1 29 29 SER CA C 13 57.85 0.20 . . . . . B 29 SER CA . 18088 1 322 . 1 1 29 29 SER CB C 13 64.24 0.20 . . . . . B 29 SER CB . 18088 1 323 . 1 1 29 29 SER N N 15 120.62 0.20 . . . . . B 29 SER N . 18088 1 324 . 1 1 30 30 LYS H H 1 8.81 0.02 . . . . . B 30 LYS H . 18088 1 325 . 1 1 30 30 LYS HA H 1 3.86 0.02 . . . . . B 30 LYS HA . 18088 1 326 . 1 1 30 30 LYS HB2 H 1 2.25 0.02 . . . . . B 30 LYS HB2 . 18088 1 327 . 1 1 30 30 LYS HB3 H 1 1.85 0.02 . . . . . B 30 LYS HB3 . 18088 1 328 . 1 1 30 30 LYS HD2 H 1 1.40 0.02 . . . . . B 30 LYS HD2 . 18088 1 329 . 1 1 30 30 LYS HD3 H 1 1.04 0.02 . . . . . B 30 LYS HD3 . 18088 1 330 . 1 1 30 30 LYS CA C 13 61.46 0.20 . . . . . B 30 LYS CA . 18088 1 331 . 1 1 30 30 LYS CB C 13 31.82 0.20 . . . . . B 30 LYS CB . 18088 1 332 . 1 1 30 30 LYS CD C 13 30.14 0.20 . . . . . B 30 LYS CD . 18088 1 333 . 1 1 30 30 LYS N N 15 124.39 0.20 . . . . . B 30 LYS N . 18088 1 334 . 1 1 31 31 LYS H H 1 8.74 0.02 . . . . . B 31 LYS H . 18088 1 335 . 1 1 31 31 LYS HA H 1 4.17 0.02 . . . . . B 31 LYS HA . 18088 1 336 . 1 1 31 31 LYS HB2 H 1 1.91 0.02 . . . . . B 31 LYS HB2 . 18088 1 337 . 1 1 31 31 LYS HB3 H 1 1.73 0.02 . . . . . B 31 LYS HB3 . 18088 1 338 . 1 1 31 31 LYS HG2 H 1 1.45 0.02 . . . . . B 31 LYS HG2 . 18088 1 339 . 1 1 31 31 LYS HG3 H 1 1.45 0.02 . . . . . B 31 LYS HG3 . 18088 1 340 . 1 1 31 31 LYS HD2 H 1 1.65 0.02 . . . . . B 31 LYS HD2 . 18088 1 341 . 1 1 31 31 LYS HD3 H 1 1.65 0.02 . . . . . B 31 LYS HD3 . 18088 1 342 . 1 1 31 31 LYS HE2 H 1 2.96 0.02 . . . . . B 31 LYS HE2 . 18088 1 343 . 1 1 31 31 LYS HE3 H 1 2.96 0.02 . . . . . B 31 LYS HE3 . 18088 1 344 . 1 1 31 31 LYS CA C 13 59.29 0.20 . . . . . B 31 LYS CA . 18088 1 345 . 1 1 31 31 LYS CB C 13 32.47 0.20 . . . . . B 31 LYS CB . 18088 1 346 . 1 1 31 31 LYS CG C 13 24.44 0.20 . . . . . B 31 LYS CG . 18088 1 347 . 1 1 31 31 LYS CD C 13 29.17 0.20 . . . . . B 31 LYS CD . 18088 1 348 . 1 1 31 31 LYS CE C 13 41.85 0.20 . . . . . B 31 LYS CE . 18088 1 349 . 1 1 31 31 LYS N N 15 120.25 0.20 . . . . . B 31 LYS N . 18088 1 350 . 1 1 32 32 GLU H H 1 7.79 0.02 . . . . . B 32 GLU H . 18088 1 351 . 1 1 32 32 GLU HA H 1 4.08 0.02 . . . . . B 32 GLU HA . 18088 1 352 . 1 1 32 32 GLU HB2 H 1 2.11 0.02 . . . . . B 32 GLU HB2 . 18088 1 353 . 1 1 32 32 GLU HB3 H 1 2.24 0.02 . . . . . B 32 GLU HB3 . 18088 1 354 . 1 1 32 32 GLU HG2 H 1 2.43 0.02 . . . . . B 32 GLU HG2 . 18088 1 355 . 1 1 32 32 GLU HG3 H 1 2.27 0.02 . . . . . B 32 GLU HG3 . 18088 1 356 . 1 1 32 32 GLU CA C 13 58.28 0.20 . . . . . B 32 GLU CA . 18088 1 357 . 1 1 32 32 GLU CB C 13 29.24 0.20 . . . . . B 32 GLU CB . 18088 1 358 . 1 1 32 32 GLU CG C 13 36.32 0.20 . . . . . B 32 GLU CG . 18088 1 359 . 1 1 32 32 GLU N N 15 121.57 0.20 . . . . . B 32 GLU N . 18088 1 360 . 1 1 33 33 LEU H H 1 8.89 0.02 . . . . . B 33 LEU H . 18088 1 361 . 1 1 33 33 LEU HA H 1 4.00 0.02 . . . . . B 33 LEU HA . 18088 1 362 . 1 1 33 33 LEU HB2 H 1 1.39 0.02 . . . . . B 33 LEU HB2 . 18088 1 363 . 1 1 33 33 LEU HB3 H 1 2.27 0.02 . . . . . B 33 LEU HB3 . 18088 1 364 . 1 1 33 33 LEU HG H 1 1.10 0.02 . . . . . B 33 LEU HG . 18088 1 365 . 1 1 33 33 LEU HD11 H 1 1.18 0.02 . . . . . B 33 LEU HD11 . 18088 1 366 . 1 1 33 33 LEU HD12 H 1 1.18 0.02 . . . . . B 33 LEU HD12 . 18088 1 367 . 1 1 33 33 LEU HD13 H 1 1.18 0.02 . . . . . B 33 LEU HD13 . 18088 1 368 . 1 1 33 33 LEU HD21 H 1 0.86 0.02 . . . . . B 33 LEU HD21 . 18088 1 369 . 1 1 33 33 LEU HD22 H 1 0.86 0.02 . . . . . B 33 LEU HD22 . 18088 1 370 . 1 1 33 33 LEU HD23 H 1 0.86 0.02 . . . . . B 33 LEU HD23 . 18088 1 371 . 1 1 33 33 LEU CA C 13 57.19 0.20 . . . . . B 33 LEU CA . 18088 1 372 . 1 1 33 33 LEU CB C 13 40.48 0.20 . . . . . B 33 LEU CB . 18088 1 373 . 1 1 33 33 LEU CG C 13 28.00 0.20 . . . . . B 33 LEU CG . 18088 1 374 . 1 1 33 33 LEU CD1 C 13 24.39 0.20 . . . . . B 33 LEU CD1 . 18088 1 375 . 1 1 33 33 LEU CD2 C 13 27.59 0.20 . . . . . B 33 LEU CD2 . 18088 1 376 . 1 1 33 33 LEU N N 15 121.72 0.20 . . . . . B 33 LEU N . 18088 1 377 . 1 1 34 34 LYS H H 1 8.42 0.02 . . . . . B 34 LYS H . 18088 1 378 . 1 1 34 34 LYS HA H 1 3.62 0.02 . . . . . B 34 LYS HA . 18088 1 379 . 1 1 34 34 LYS HB2 H 1 1.82 0.02 . . . . . B 34 LYS HB2 . 18088 1 380 . 1 1 34 34 LYS HB3 H 1 2.09 0.02 . . . . . B 34 LYS HB3 . 18088 1 381 . 1 1 34 34 LYS HG2 H 1 1.46 0.02 . . . . . B 34 LYS HG2 . 18088 1 382 . 1 1 34 34 LYS HG3 H 1 1.33 0.02 . . . . . B 34 LYS HG3 . 18088 1 383 . 1 1 34 34 LYS HD2 H 1 1.72 0.02 . . . . . B 34 LYS HD2 . 18088 1 384 . 1 1 34 34 LYS HD3 H 1 1.58 0.02 . . . . . B 34 LYS HD3 . 18088 1 385 . 1 1 34 34 LYS HE2 H 1 2.87 0.02 . . . . . B 34 LYS HE2 . 18088 1 386 . 1 1 34 34 LYS HE3 H 1 2.87 0.02 . . . . . B 34 LYS HE3 . 18088 1 387 . 1 1 34 34 LYS CA C 13 60.84 0.20 . . . . . B 34 LYS CA . 18088 1 388 . 1 1 34 34 LYS CB C 13 31.75 0.20 . . . . . B 34 LYS CB . 18088 1 389 . 1 1 34 34 LYS CG C 13 25.36 0.20 . . . . . B 34 LYS CG . 18088 1 390 . 1 1 34 34 LYS CD C 13 29.53 0.20 . . . . . B 34 LYS CD . 18088 1 391 . 1 1 34 34 LYS CE C 13 42.00 0.20 . . . . . B 34 LYS CE . 18088 1 392 . 1 1 34 34 LYS N N 15 120.42 0.20 . . . . . B 34 LYS N . 18088 1 393 . 1 1 35 35 GLU H H 1 7.22 0.02 . . . . . B 35 GLU H . 18088 1 394 . 1 1 35 35 GLU HA H 1 4.07 0.02 . . . . . B 35 GLU HA . 18088 1 395 . 1 1 35 35 GLU HB2 H 1 2.11 0.02 . . . . . B 35 GLU HB2 . 18088 1 396 . 1 1 35 35 GLU HB3 H 1 2.11 0.02 . . . . . B 35 GLU HB3 . 18088 1 397 . 1 1 35 35 GLU HG2 H 1 2.39 0.02 . . . . . B 35 GLU HG2 . 18088 1 398 . 1 1 35 35 GLU HG3 H 1 2.28 0.02 . . . . . B 35 GLU HG3 . 18088 1 399 . 1 1 35 35 GLU CA C 13 59.25 0.20 . . . . . B 35 GLU CA . 18088 1 400 . 1 1 35 35 GLU CB C 13 29.05 0.20 . . . . . B 35 GLU CB . 18088 1 401 . 1 1 35 35 GLU CG C 13 36.11 0.20 . . . . . B 35 GLU CG . 18088 1 402 . 1 1 35 35 GLU N N 15 117.26 0.20 . . . . . B 35 GLU N . 18088 1 403 . 1 1 36 36 LEU H H 1 8.33 0.02 . . . . . B 36 LEU H . 18088 1 404 . 1 1 36 36 LEU HA H 1 3.73 0.02 . . . . . B 36 LEU HA . 18088 1 405 . 1 1 36 36 LEU HB2 H 1 1.91 0.02 . . . . . B 36 LEU HB2 . 18088 1 406 . 1 1 36 36 LEU HB3 H 1 0.96 0.02 . . . . . B 36 LEU HB3 . 18088 1 407 . 1 1 36 36 LEU HG H 1 1.17 0.02 . . . . . B 36 LEU HG . 18088 1 408 . 1 1 36 36 LEU HD11 H 1 0.70 0.02 . . . . . B 36 LEU HD11 . 18088 1 409 . 1 1 36 36 LEU HD12 H 1 0.70 0.02 . . . . . B 36 LEU HD12 . 18088 1 410 . 1 1 36 36 LEU HD13 H 1 0.70 0.02 . . . . . B 36 LEU HD13 . 18088 1 411 . 1 1 36 36 LEU HD21 H 1 0.54 0.02 . . . . . B 36 LEU HD21 . 18088 1 412 . 1 1 36 36 LEU HD22 H 1 0.54 0.02 . . . . . B 36 LEU HD22 . 18088 1 413 . 1 1 36 36 LEU HD23 H 1 0.54 0.02 . . . . . B 36 LEU HD23 . 18088 1 414 . 1 1 36 36 LEU CA C 13 59.22 0.20 . . . . . B 36 LEU CA . 18088 1 415 . 1 1 36 36 LEU CB C 13 42.20 0.20 . . . . . B 36 LEU CB . 18088 1 416 . 1 1 36 36 LEU CG C 13 27.76 0.20 . . . . . B 36 LEU CG . 18088 1 417 . 1 1 36 36 LEU CD1 C 13 23.89 0.20 . . . . . B 36 LEU CD1 . 18088 1 418 . 1 1 36 36 LEU CD2 C 13 27.66 0.20 . . . . . B 36 LEU CD2 . 18088 1 419 . 1 1 36 36 LEU N N 15 122.74 0.20 . . . . . B 36 LEU N . 18088 1 420 . 1 1 37 37 LEU H H 1 8.79 0.02 . . . . . B 37 LEU H . 18088 1 421 . 1 1 37 37 LEU HA H 1 3.68 0.02 . . . . . B 37 LEU HA . 18088 1 422 . 1 1 37 37 LEU HB2 H 1 1.90 0.02 . . . . . B 37 LEU HB2 . 18088 1 423 . 1 1 37 37 LEU HB3 H 1 1.07 0.02 . . . . . B 37 LEU HB3 . 18088 1 424 . 1 1 37 37 LEU HG H 1 2.03 0.02 . . . . . B 37 LEU HG . 18088 1 425 . 1 1 37 37 LEU HD11 H 1 0.73 0.02 . . . . . B 37 LEU HD11 . 18088 1 426 . 1 1 37 37 LEU HD12 H 1 0.73 0.02 . . . . . B 37 LEU HD12 . 18088 1 427 . 1 1 37 37 LEU HD13 H 1 0.73 0.02 . . . . . B 37 LEU HD13 . 18088 1 428 . 1 1 37 37 LEU HD21 H 1 0.69 0.02 . . . . . B 37 LEU HD21 . 18088 1 429 . 1 1 37 37 LEU HD22 H 1 0.69 0.02 . . . . . B 37 LEU HD22 . 18088 1 430 . 1 1 37 37 LEU HD23 H 1 0.69 0.02 . . . . . B 37 LEU HD23 . 18088 1 431 . 1 1 37 37 LEU CA C 13 58.27 0.20 . . . . . B 37 LEU CA . 18088 1 432 . 1 1 37 37 LEU CB C 13 41.50 0.20 . . . . . B 37 LEU CB . 18088 1 433 . 1 1 37 37 LEU CG C 13 26.01 0.20 . . . . . B 37 LEU CG . 18088 1 434 . 1 1 37 37 LEU CD1 C 13 22.67 0.20 . . . . . B 37 LEU CD1 . 18088 1 435 . 1 1 37 37 LEU CD2 C 13 26.15 0.20 . . . . . B 37 LEU CD2 . 18088 1 436 . 1 1 37 37 LEU N N 15 120.36 0.20 . . . . . B 37 LEU N . 18088 1 437 . 1 1 38 38 GLN H H 1 8.10 0.02 . . . . . B 38 GLN H . 18088 1 438 . 1 1 38 38 GLN HA H 1 3.72 0.02 . . . . . B 38 GLN HA . 18088 1 439 . 1 1 38 38 GLN HB2 H 1 1.97 0.02 . . . . . B 38 GLN HB2 . 18088 1 440 . 1 1 38 38 GLN HB3 H 1 2.16 0.02 . . . . . B 38 GLN HB3 . 18088 1 441 . 1 1 38 38 GLN HG2 H 1 2.58 0.02 . . . . . B 38 GLN HG2 . 18088 1 442 . 1 1 38 38 GLN HG3 H 1 2.20 0.02 . . . . . B 38 GLN HG3 . 18088 1 443 . 1 1 38 38 GLN HE21 H 1 7.25 0.02 . . . . . B 38 GLN HE21 . 18088 1 444 . 1 1 38 38 GLN HE22 H 1 6.84 0.02 . . . . . B 38 GLN HE22 . 18088 1 445 . 1 1 38 38 GLN CA C 13 58.68 0.20 . . . . . B 38 GLN CA . 18088 1 446 . 1 1 38 38 GLN CB C 13 28.76 0.20 . . . . . B 38 GLN CB . 18088 1 447 . 1 1 38 38 GLN CG C 13 35.05 0.20 . . . . . B 38 GLN CG . 18088 1 448 . 1 1 38 38 GLN N N 15 113.56 0.20 . . . . . B 38 GLN N . 18088 1 449 . 1 1 38 38 GLN NE2 N 15 110.86 0.20 . . . . . B 38 GLN NE2 . 18088 1 450 . 1 1 39 39 THR H H 1 7.69 0.02 . . . . . B 39 THR H . 18088 1 451 . 1 1 39 39 THR HA H 1 4.28 0.02 . . . . . B 39 THR HA . 18088 1 452 . 1 1 39 39 THR HB H 1 4.23 0.02 . . . . . B 39 THR HB . 18088 1 453 . 1 1 39 39 THR HG21 H 1 1.29 0.02 . . . . . B 39 THR HG21 . 18088 1 454 . 1 1 39 39 THR HG22 H 1 1.29 0.02 . . . . . B 39 THR HG22 . 18088 1 455 . 1 1 39 39 THR HG23 H 1 1.29 0.02 . . . . . B 39 THR HG23 . 18088 1 456 . 1 1 39 39 THR CA C 13 64.51 0.20 . . . . . B 39 THR CA . 18088 1 457 . 1 1 39 39 THR CB C 13 69.74 0.20 . . . . . B 39 THR CB . 18088 1 458 . 1 1 39 39 THR CG2 C 13 21.52 0.20 . . . . . B 39 THR CG2 . 18088 1 459 . 1 1 39 39 THR N N 15 109.81 0.20 . . . . . B 39 THR N . 18088 1 460 . 1 1 40 40 GLU H H 1 9.00 0.02 . . . . . B 40 GLU H . 18088 1 461 . 1 1 40 40 GLU HA H 1 4.73 0.02 . . . . . B 40 GLU HA . 18088 1 462 . 1 1 40 40 GLU HB2 H 1 2.38 0.02 . . . . . B 40 GLU HB2 . 18088 1 463 . 1 1 40 40 GLU HB3 H 1 1.71 0.02 . . . . . B 40 GLU HB3 . 18088 1 464 . 1 1 40 40 GLU HG2 H 1 2.65 0.02 . . . . . B 40 GLU HG2 . 18088 1 465 . 1 1 40 40 GLU HG3 H 1 2.29 0.02 . . . . . B 40 GLU HG3 . 18088 1 466 . 1 1 40 40 GLU CA C 13 56.69 0.20 . . . . . B 40 GLU CA . 18088 1 467 . 1 1 40 40 GLU CB C 13 30.09 0.20 . . . . . B 40 GLU CB . 18088 1 468 . 1 1 40 40 GLU CG C 13 34.98 0.20 . . . . . B 40 GLU CG . 18088 1 469 . 1 1 40 40 GLU N N 15 118.48 0.20 . . . . . B 40 GLU N . 18088 1 470 . 1 1 41 41 LEU H H 1 7.89 0.02 . . . . . B 41 LEU H . 18088 1 471 . 1 1 41 41 LEU HA H 1 5.15 0.02 . . . . . B 41 LEU HA . 18088 1 472 . 1 1 41 41 LEU HB2 H 1 2.07 0.02 . . . . . B 41 LEU HB2 . 18088 1 473 . 1 1 41 41 LEU HB3 H 1 1.69 0.02 . . . . . B 41 LEU HB3 . 18088 1 474 . 1 1 41 41 LEU HG H 1 1.67 0.02 . . . . . B 41 LEU HG . 18088 1 475 . 1 1 41 41 LEU HD11 H 1 0.89 0.02 . . . . . B 41 LEU HD11 . 18088 1 476 . 1 1 41 41 LEU HD12 H 1 0.89 0.02 . . . . . B 41 LEU HD12 . 18088 1 477 . 1 1 41 41 LEU HD13 H 1 0.89 0.02 . . . . . B 41 LEU HD13 . 18088 1 478 . 1 1 41 41 LEU HD21 H 1 0.91 0.02 . . . . . B 41 LEU HD21 . 18088 1 479 . 1 1 41 41 LEU HD22 H 1 0.91 0.02 . . . . . B 41 LEU HD22 . 18088 1 480 . 1 1 41 41 LEU HD23 H 1 0.91 0.02 . . . . . B 41 LEU HD23 . 18088 1 481 . 1 1 41 41 LEU CA C 13 53.24 0.20 . . . . . B 41 LEU CA . 18088 1 482 . 1 1 41 41 LEU CB C 13 42.25 0.20 . . . . . B 41 LEU CB . 18088 1 483 . 1 1 41 41 LEU CG C 13 28.27 0.20 . . . . . B 41 LEU CG . 18088 1 484 . 1 1 41 41 LEU CD1 C 13 25.05 0.20 . . . . . B 41 LEU CD1 . 18088 1 485 . 1 1 41 41 LEU CD2 C 13 27.05 0.20 . . . . . B 41 LEU CD2 . 18088 1 486 . 1 1 41 41 LEU N N 15 120.00 0.20 . . . . . B 41 LEU N . 18088 1 487 . 1 1 42 42 SER H H 1 6.89 0.02 . . . . . B 42 SER H . 18088 1 488 . 1 1 42 42 SER HA H 1 3.84 0.02 . . . . . B 42 SER HA . 18088 1 489 . 1 1 42 42 SER HB2 H 1 4.09 0.02 . . . . . B 42 SER HB2 . 18088 1 490 . 1 1 42 42 SER HB3 H 1 3.99 0.02 . . . . . B 42 SER HB3 . 18088 1 491 . 1 1 42 42 SER CA C 13 61.61 0.20 . . . . . B 42 SER CA . 18088 1 492 . 1 1 42 42 SER CB C 13 62.78 0.20 . . . . . B 42 SER CB . 18088 1 493 . 1 1 42 42 SER N N 15 112.56 0.20 . . . . . B 42 SER N . 18088 1 494 . 1 1 43 43 GLY H H 1 9.31 0.02 . . . . . B 43 GLY H . 18088 1 495 . 1 1 43 43 GLY HA2 H 1 4.04 0.02 . . . . . B 43 GLY HA2 . 18088 1 496 . 1 1 43 43 GLY HA3 H 1 3.97 0.02 . . . . . B 43 GLY HA3 . 18088 1 497 . 1 1 43 43 GLY CA C 13 46.66 0.20 . . . . . B 43 GLY CA . 18088 1 498 . 1 1 43 43 GLY N N 15 114.54 0.20 . . . . . B 43 GLY N . 18088 1 499 . 1 1 44 44 PHE H H 1 8.40 0.02 . . . . . B 44 PHE H . 18088 1 500 . 1 1 44 44 PHE HA H 1 4.58 0.02 . . . . . B 44 PHE HA . 18088 1 501 . 1 1 44 44 PHE HB2 H 1 3.58 0.02 . . . . . B 44 PHE HB2 . 18088 1 502 . 1 1 44 44 PHE HB3 H 1 3.58 0.02 . . . . . B 44 PHE HB3 . 18088 1 503 . 1 1 44 44 PHE HD1 H 1 7.47 0.02 . . . . . B 44 PHE HD1 . 18088 1 504 . 1 1 44 44 PHE HD2 H 1 7.47 0.02 . . . . . B 44 PHE HD2 . 18088 1 505 . 1 1 44 44 PHE HE1 H 1 7.66 0.02 . . . . . B 44 PHE HE1 . 18088 1 506 . 1 1 44 44 PHE HE2 H 1 7.66 0.02 . . . . . B 44 PHE HE2 . 18088 1 507 . 1 1 44 44 PHE HZ H 1 7.46 0.02 . . . . . B 44 PHE HZ . 18088 1 508 . 1 1 44 44 PHE CA C 13 57.61 0.20 . . . . . B 44 PHE CA . 18088 1 509 . 1 1 44 44 PHE CB C 13 36.46 0.20 . . . . . B 44 PHE CB . 18088 1 510 . 1 1 44 44 PHE CD1 C 13 130.03 0.20 . . . . . B 44 PHE CD1 . 18088 1 511 . 1 1 44 44 PHE CD2 C 13 130.03 0.20 . . . . . B 44 PHE CD2 . 18088 1 512 . 1 1 44 44 PHE CE1 C 13 131.67 0.20 . . . . . B 44 PHE CE1 . 18088 1 513 . 1 1 44 44 PHE CE2 C 13 131.67 0.20 . . . . . B 44 PHE CE2 . 18088 1 514 . 1 1 44 44 PHE CZ C 13 128.34 0.20 . . . . . B 44 PHE CZ . 18088 1 515 . 1 1 44 44 PHE N N 15 125.00 0.20 . . . . . B 44 PHE N . 18088 1 516 . 1 1 45 45 LEU H H 1 8.55 0.02 . . . . . B 45 LEU H . 18088 1 517 . 1 1 45 45 LEU HA H 1 3.51 0.02 . . . . . B 45 LEU HA . 18088 1 518 . 1 1 45 45 LEU HB2 H 1 1.72 0.02 . . . . . B 45 LEU HB2 . 18088 1 519 . 1 1 45 45 LEU HB3 H 1 1.41 0.02 . . . . . B 45 LEU HB3 . 18088 1 520 . 1 1 45 45 LEU HG H 1 1.47 0.02 . . . . . B 45 LEU HG . 18088 1 521 . 1 1 45 45 LEU HD11 H 1 0.75 0.02 . . . . . B 45 LEU HD11 . 18088 1 522 . 1 1 45 45 LEU HD12 H 1 0.75 0.02 . . . . . B 45 LEU HD12 . 18088 1 523 . 1 1 45 45 LEU HD13 H 1 0.75 0.02 . . . . . B 45 LEU HD13 . 18088 1 524 . 1 1 45 45 LEU HD21 H 1 0.68 0.02 . . . . . B 45 LEU HD21 . 18088 1 525 . 1 1 45 45 LEU HD22 H 1 0.68 0.02 . . . . . B 45 LEU HD22 . 18088 1 526 . 1 1 45 45 LEU HD23 H 1 0.68 0.02 . . . . . B 45 LEU HD23 . 18088 1 527 . 1 1 45 45 LEU CA C 13 57.24 0.20 . . . . . B 45 LEU CA . 18088 1 528 . 1 1 45 45 LEU CB C 13 41.52 0.20 . . . . . B 45 LEU CB . 18088 1 529 . 1 1 45 45 LEU CG C 13 27.41 0.20 . . . . . B 45 LEU CG . 18088 1 530 . 1 1 45 45 LEU CD1 C 13 24.11 0.20 . . . . . B 45 LEU CD1 . 18088 1 531 . 1 1 45 45 LEU CD2 C 13 26.36 0.20 . . . . . B 45 LEU CD2 . 18088 1 532 . 1 1 45 45 LEU N N 15 116.88 0.20 . . . . . B 45 LEU N . 18088 1 533 . 1 1 46 46 ASP H H 1 7.46 0.02 . . . . . B 46 ASP H . 18088 1 534 . 1 1 46 46 ASP HA H 1 4.72 0.02 . . . . . B 46 ASP HA . 18088 1 535 . 1 1 46 46 ASP HB2 H 1 2.75 0.02 . . . . . B 46 ASP HB2 . 18088 1 536 . 1 1 46 46 ASP HB3 H 1 2.78 0.02 . . . . . B 46 ASP HB3 . 18088 1 537 . 1 1 46 46 ASP CA C 13 55.13 0.20 . . . . . B 46 ASP CA . 18088 1 538 . 1 1 46 46 ASP CB C 13 41.46 0.20 . . . . . B 46 ASP CB . 18088 1 539 . 1 1 46 46 ASP N N 15 119.26 0.20 . . . . . B 46 ASP N . 18088 1 540 . 1 1 47 47 ALA H H 1 7.62 0.02 . . . . . B 47 ALA H . 18088 1 541 . 1 1 47 47 ALA HA H 1 4.54 0.02 . . . . . B 47 ALA HA . 18088 1 542 . 1 1 47 47 ALA HB1 H 1 1.33 0.02 . . . . . B 47 ALA HB1 . 18088 1 543 . 1 1 47 47 ALA HB2 H 1 1.33 0.02 . . . . . B 47 ALA HB2 . 18088 1 544 . 1 1 47 47 ALA HB3 H 1 1.33 0.02 . . . . . B 47 ALA HB3 . 18088 1 545 . 1 1 47 47 ALA CA C 13 50.69 0.20 . . . . . B 47 ALA CA . 18088 1 546 . 1 1 47 47 ALA CB C 13 18.79 0.20 . . . . . B 47 ALA CB . 18088 1 547 . 1 1 47 47 ALA N N 15 124.85 0.20 . . . . . B 47 ALA N . 18088 1 548 . 1 1 48 48 GLN H H 1 7.74 0.02 . . . . . B 48 GLN H . 18088 1 549 . 1 1 48 48 GLN HA H 1 3.80 0.02 . . . . . B 48 GLN HA . 18088 1 550 . 1 1 48 48 GLN HB2 H 1 2.11 0.02 . . . . . B 48 GLN HB2 . 18088 1 551 . 1 1 48 48 GLN HB3 H 1 1.94 0.02 . . . . . B 48 GLN HB3 . 18088 1 552 . 1 1 48 48 GLN HG2 H 1 2.67 0.02 . . . . . B 48 GLN HG2 . 18088 1 553 . 1 1 48 48 GLN HG3 H 1 2.47 0.02 . . . . . B 48 GLN HG3 . 18088 1 554 . 1 1 48 48 GLN HE21 H 1 6.50 0.02 . . . . . B 48 GLN HE21 . 18088 1 555 . 1 1 48 48 GLN HE22 H 1 7.61 0.02 . . . . . B 48 GLN HE22 . 18088 1 556 . 1 1 48 48 GLN CA C 13 57.15 0.20 . . . . . B 48 GLN CA . 18088 1 557 . 1 1 48 48 GLN CB C 13 29.81 0.20 . . . . . B 48 GLN CB . 18088 1 558 . 1 1 48 48 GLN CG C 13 33.17 0.20 . . . . . B 48 GLN CG . 18088 1 559 . 1 1 48 48 GLN N N 15 116.83 0.20 . . . . . B 48 GLN N . 18088 1 560 . 1 1 48 48 GLN NE2 N 15 108.54 0.20 . . . . . B 48 GLN NE2 . 18088 1 561 . 1 1 49 49 LYS H H 1 7.79 0.02 . . . . . B 49 LYS H . 18088 1 562 . 1 1 49 49 LYS HA H 1 4.12 0.02 . . . . . B 49 LYS HA . 18088 1 563 . 1 1 49 49 LYS HB2 H 1 0.29 0.02 . . . . . B 49 LYS HB2 . 18088 1 564 . 1 1 49 49 LYS HB3 H 1 0.45 0.02 . . . . . B 49 LYS HB3 . 18088 1 565 . 1 1 49 49 LYS HG2 H 1 0.80 0.02 . . . . . B 49 LYS HG2 . 18088 1 566 . 1 1 49 49 LYS HG3 H 1 0.96 0.02 . . . . . B 49 LYS HG3 . 18088 1 567 . 1 1 49 49 LYS HD2 H 1 1.22 0.02 . . . . . B 49 LYS HD2 . 18088 1 568 . 1 1 49 49 LYS HD3 H 1 1.19 0.02 . . . . . B 49 LYS HD3 . 18088 1 569 . 1 1 49 49 LYS HE2 H 1 2.67 0.02 . . . . . B 49 LYS HE2 . 18088 1 570 . 1 1 49 49 LYS HE3 H 1 2.73 0.02 . . . . . B 49 LYS HE3 . 18088 1 571 . 1 1 49 49 LYS CA C 13 55.83 0.20 . . . . . B 49 LYS CA . 18088 1 572 . 1 1 49 49 LYS CB C 13 31.05 0.20 . . . . . B 49 LYS CB . 18088 1 573 . 1 1 49 49 LYS CG C 13 24.58 0.20 . . . . . B 49 LYS CG . 18088 1 574 . 1 1 49 49 LYS CD C 13 27.82 0.20 . . . . . B 49 LYS CD . 18088 1 575 . 1 1 49 49 LYS CE C 13 42.16 0.20 . . . . . B 49 LYS CE . 18088 1 576 . 1 1 49 49 LYS N N 15 121.57 0.20 . . . . . B 49 LYS N . 18088 1 577 . 1 1 50 50 ASP H H 1 7.48 0.02 . . . . . B 50 ASP H . 18088 1 578 . 1 1 50 50 ASP HA H 1 4.69 0.02 . . . . . B 50 ASP HA . 18088 1 579 . 1 1 50 50 ASP HB2 H 1 3.06 0.02 . . . . . B 50 ASP HB2 . 18088 1 580 . 1 1 50 50 ASP HB3 H 1 2.64 0.02 . . . . . B 50 ASP HB3 . 18088 1 581 . 1 1 50 50 ASP CA C 13 51.83 0.20 . . . . . B 50 ASP CA . 18088 1 582 . 1 1 50 50 ASP CB C 13 39.95 0.20 . . . . . B 50 ASP CB . 18088 1 583 . 1 1 50 50 ASP N N 15 118.91 0.20 . . . . . B 50 ASP N . 18088 1 584 . 1 1 51 51 VAL H H 1 7.82 0.02 . . . . . B 51 VAL H . 18088 1 585 . 1 1 51 51 VAL HA H 1 3.90 0.02 . . . . . B 51 VAL HA . 18088 1 586 . 1 1 51 51 VAL HB H 1 2.04 0.02 . . . . . B 51 VAL HB . 18088 1 587 . 1 1 51 51 VAL HG11 H 1 0.97 0.02 . . . . . B 51 VAL HG11 . 18088 1 588 . 1 1 51 51 VAL HG12 H 1 0.97 0.02 . . . . . B 51 VAL HG12 . 18088 1 589 . 1 1 51 51 VAL HG13 H 1 0.97 0.02 . . . . . B 51 VAL HG13 . 18088 1 590 . 1 1 51 51 VAL HG21 H 1 0.95 0.02 . . . . . B 51 VAL HG21 . 18088 1 591 . 1 1 51 51 VAL HG22 H 1 0.95 0.02 . . . . . B 51 VAL HG22 . 18088 1 592 . 1 1 51 51 VAL HG23 H 1 0.95 0.02 . . . . . B 51 VAL HG23 . 18088 1 593 . 1 1 51 51 VAL CA C 13 64.73 0.20 . . . . . B 51 VAL CA . 18088 1 594 . 1 1 51 51 VAL CB C 13 31.95 0.20 . . . . . B 51 VAL CB . 18088 1 595 . 1 1 51 51 VAL CG1 C 13 21.16 0.20 . . . . . B 51 VAL CG1 . 18088 1 596 . 1 1 51 51 VAL CG2 C 13 21.01 0.20 . . . . . B 51 VAL CG2 . 18088 1 597 . 1 1 51 51 VAL N N 15 122.06 0.20 . . . . . B 51 VAL N . 18088 1 598 . 1 1 52 52 ASP H H 1 8.19 0.02 . . . . . B 52 ASP H . 18088 1 599 . 1 1 52 52 ASP HA H 1 4.38 0.02 . . . . . B 52 ASP HA . 18088 1 600 . 1 1 52 52 ASP HB2 H 1 2.73 0.02 . . . . . B 52 ASP HB2 . 18088 1 601 . 1 1 52 52 ASP HB3 H 1 2.64 0.02 . . . . . B 52 ASP HB3 . 18088 1 602 . 1 1 52 52 ASP CA C 13 57.26 0.20 . . . . . B 52 ASP CA . 18088 1 603 . 1 1 52 52 ASP CB C 13 40.58 0.20 . . . . . B 52 ASP CB . 18088 1 604 . 1 1 52 52 ASP N N 15 120.09 0.20 . . . . . B 52 ASP N . 18088 1 605 . 1 1 53 53 ALA H H 1 7.62 0.02 . . . . . B 53 ALA H . 18088 1 606 . 1 1 53 53 ALA HA H 1 4.04 0.02 . . . . . B 53 ALA HA . 18088 1 607 . 1 1 53 53 ALA HB1 H 1 1.43 0.02 . . . . . B 53 ALA HB1 . 18088 1 608 . 1 1 53 53 ALA HB2 H 1 1.43 0.02 . . . . . B 53 ALA HB2 . 18088 1 609 . 1 1 53 53 ALA HB3 H 1 1.43 0.02 . . . . . B 53 ALA HB3 . 18088 1 610 . 1 1 53 53 ALA CA C 13 54.60 0.20 . . . . . B 53 ALA CA . 18088 1 611 . 1 1 53 53 ALA CB C 13 18.68 0.20 . . . . . B 53 ALA CB . 18088 1 612 . 1 1 53 53 ALA N N 15 122.11 0.20 . . . . . B 53 ALA N . 18088 1 613 . 1 1 54 54 VAL H H 1 7.38 0.02 . . . . . B 54 VAL H . 18088 1 614 . 1 1 54 54 VAL HA H 1 3.42 0.02 . . . . . B 54 VAL HA . 18088 1 615 . 1 1 54 54 VAL HB H 1 2.28 0.02 . . . . . B 54 VAL HB . 18088 1 616 . 1 1 54 54 VAL HG11 H 1 0.91 0.02 . . . . . B 54 VAL HG11 . 18088 1 617 . 1 1 54 54 VAL HG12 H 1 0.91 0.02 . . . . . B 54 VAL HG12 . 18088 1 618 . 1 1 54 54 VAL HG13 H 1 0.91 0.02 . . . . . B 54 VAL HG13 . 18088 1 619 . 1 1 54 54 VAL HG21 H 1 1.44 0.02 . . . . . B 54 VAL HG21 . 18088 1 620 . 1 1 54 54 VAL HG22 H 1 1.44 0.02 . . . . . B 54 VAL HG22 . 18088 1 621 . 1 1 54 54 VAL HG23 H 1 1.44 0.02 . . . . . B 54 VAL HG23 . 18088 1 622 . 1 1 54 54 VAL CA C 13 66.34 0.20 . . . . . B 54 VAL CA . 18088 1 623 . 1 1 54 54 VAL CB C 13 32.01 0.20 . . . . . B 54 VAL CB . 18088 1 624 . 1 1 54 54 VAL CG1 C 13 21.80 0.20 . . . . . B 54 VAL CG1 . 18088 1 625 . 1 1 54 54 VAL CG2 C 13 23.53 0.20 . . . . . B 54 VAL CG2 . 18088 1 626 . 1 1 54 54 VAL N N 15 118.07 0.20 . . . . . B 54 VAL N . 18088 1 627 . 1 1 55 55 ASP H H 1 8.50 0.02 . . . . . B 55 ASP H . 18088 1 628 . 1 1 55 55 ASP HA H 1 4.31 0.02 . . . . . B 55 ASP HA . 18088 1 629 . 1 1 55 55 ASP HB2 H 1 2.81 0.02 . . . . . B 55 ASP HB2 . 18088 1 630 . 1 1 55 55 ASP HB3 H 1 2.61 0.02 . . . . . B 55 ASP HB3 . 18088 1 631 . 1 1 55 55 ASP CA C 13 57.37 0.20 . . . . . B 55 ASP CA . 18088 1 632 . 1 1 55 55 ASP CB C 13 40.96 0.20 . . . . . B 55 ASP CB . 18088 1 633 . 1 1 55 55 ASP N N 15 119.59 0.20 . . . . . B 55 ASP N . 18088 1 634 . 1 1 56 56 LYS H H 1 7.97 0.02 . . . . . B 56 LYS H . 18088 1 635 . 1 1 56 56 LYS HA H 1 3.94 0.02 . . . . . B 56 LYS HA . 18088 1 636 . 1 1 56 56 LYS HB2 H 1 1.92 0.02 . . . . . B 56 LYS HB2 . 18088 1 637 . 1 1 56 56 LYS HB3 H 1 1.92 0.02 . . . . . B 56 LYS HB3 . 18088 1 638 . 1 1 56 56 LYS HD2 H 1 1.65 0.02 . . . . . B 56 LYS HD2 . 18088 1 639 . 1 1 56 56 LYS HD3 H 1 1.65 0.02 . . . . . B 56 LYS HD3 . 18088 1 640 . 1 1 56 56 LYS HE2 H 1 2.96 0.02 . . . . . B 56 LYS HE2 . 18088 1 641 . 1 1 56 56 LYS HE3 H 1 2.96 0.02 . . . . . B 56 LYS HE3 . 18088 1 642 . 1 1 56 56 LYS CA C 13 59.76 0.20 . . . . . B 56 LYS CA . 18088 1 643 . 1 1 56 56 LYS CB C 13 32.51 0.20 . . . . . B 56 LYS CB . 18088 1 644 . 1 1 56 56 LYS CD C 13 29.24 0.20 . . . . . B 56 LYS CD . 18088 1 645 . 1 1 56 56 LYS CE C 13 41.73 0.20 . . . . . B 56 LYS CE . 18088 1 646 . 1 1 56 56 LYS N N 15 118.01 0.20 . . . . . B 56 LYS N . 18088 1 647 . 1 1 57 57 VAL H H 1 7.31 0.02 . . . . . B 57 VAL H . 18088 1 648 . 1 1 57 57 VAL HA H 1 3.71 0.02 . . . . . B 57 VAL HA . 18088 1 649 . 1 1 57 57 VAL HB H 1 2.24 0.02 . . . . . B 57 VAL HB . 18088 1 650 . 1 1 57 57 VAL HG11 H 1 1.01 0.02 . . . . . B 57 VAL HG11 . 18088 1 651 . 1 1 57 57 VAL HG12 H 1 1.01 0.02 . . . . . B 57 VAL HG12 . 18088 1 652 . 1 1 57 57 VAL HG13 H 1 1.01 0.02 . . . . . B 57 VAL HG13 . 18088 1 653 . 1 1 57 57 VAL HG21 H 1 0.90 0.02 . . . . . B 57 VAL HG21 . 18088 1 654 . 1 1 57 57 VAL HG22 H 1 0.90 0.02 . . . . . B 57 VAL HG22 . 18088 1 655 . 1 1 57 57 VAL HG23 H 1 0.90 0.02 . . . . . B 57 VAL HG23 . 18088 1 656 . 1 1 57 57 VAL CA C 13 66.04 0.20 . . . . . B 57 VAL CA . 18088 1 657 . 1 1 57 57 VAL CB C 13 32.10 0.20 . . . . . B 57 VAL CB . 18088 1 658 . 1 1 57 57 VAL CG1 C 13 22.36 0.20 . . . . . B 57 VAL CG1 . 18088 1 659 . 1 1 57 57 VAL CG2 C 13 21.02 0.20 . . . . . B 57 VAL CG2 . 18088 1 660 . 1 1 57 57 VAL N N 15 119.39 0.20 . . . . . B 57 VAL N . 18088 1 661 . 1 1 58 58 MET H H 1 8.37 0.02 . . . . . B 58 MET H . 18088 1 662 . 1 1 58 58 MET HA H 1 4.12 0.02 . . . . . B 58 MET HA . 18088 1 663 . 1 1 58 58 MET HB2 H 1 2.30 0.02 . . . . . B 58 MET HB2 . 18088 1 664 . 1 1 58 58 MET HB3 H 1 1.90 0.02 . . . . . B 58 MET HB3 . 18088 1 665 . 1 1 58 58 MET HG2 H 1 2.85 0.02 . . . . . B 58 MET HG2 . 18088 1 666 . 1 1 58 58 MET HG3 H 1 2.85 0.02 . . . . . B 58 MET HG3 . 18088 1 667 . 1 1 58 58 MET HE1 H 1 1.99 0.02 . . . . . B 58 MET HE . 18088 1 668 . 1 1 58 58 MET HE2 H 1 1.99 0.02 . . . . . B 58 MET HE . 18088 1 669 . 1 1 58 58 MET HE3 H 1 1.99 0.02 . . . . . B 58 MET HE . 18088 1 670 . 1 1 58 58 MET CA C 13 57.43 0.20 . . . . . B 58 MET CA . 18088 1 671 . 1 1 58 58 MET CB C 13 31.26 0.20 . . . . . B 58 MET CB . 18088 1 672 . 1 1 58 58 MET CG C 13 33.36 0.20 . . . . . B 58 MET CG . 18088 1 673 . 1 1 58 58 MET CE C 13 18.20 0.20 . . . . . B 58 MET CE . 18088 1 674 . 1 1 58 58 MET N N 15 116.04 0.20 . . . . . B 58 MET N . 18088 1 675 . 1 1 59 59 LYS H H 1 8.60 0.02 . . . . . B 59 LYS H . 18088 1 676 . 1 1 59 59 LYS HA H 1 4.07 0.02 . . . . . B 59 LYS HA . 18088 1 677 . 1 1 59 59 LYS HB2 H 1 1.81 0.02 . . . . . B 59 LYS HB2 . 18088 1 678 . 1 1 59 59 LYS HB3 H 1 1.81 0.02 . . . . . B 59 LYS HB3 . 18088 1 679 . 1 1 59 59 LYS HG2 H 1 1.53 0.02 . . . . . B 59 LYS HG2 . 18088 1 680 . 1 1 59 59 LYS HG3 H 1 1.64 0.02 . . . . . B 59 LYS HG3 . 18088 1 681 . 1 1 59 59 LYS HD2 H 1 1.64 0.02 . . . . . B 59 LYS HD2 . 18088 1 682 . 1 1 59 59 LYS HD3 H 1 1.64 0.02 . . . . . B 59 LYS HD3 . 18088 1 683 . 1 1 59 59 LYS HE2 H 1 2.97 0.02 . . . . . B 59 LYS HE2 . 18088 1 684 . 1 1 59 59 LYS HE3 H 1 2.97 0.02 . . . . . B 59 LYS HE3 . 18088 1 685 . 1 1 59 59 LYS CA C 13 59.13 0.20 . . . . . B 59 LYS CA . 18088 1 686 . 1 1 59 59 LYS CB C 13 32.39 0.20 . . . . . B 59 LYS CB . 18088 1 687 . 1 1 59 59 LYS CG C 13 25.24 0.20 . . . . . B 59 LYS CG . 18088 1 688 . 1 1 59 59 LYS CD C 13 29.01 0.20 . . . . . B 59 LYS CD . 18088 1 689 . 1 1 59 59 LYS CE C 13 41.73 0.20 . . . . . B 59 LYS CE . 18088 1 690 . 1 1 59 59 LYS N N 15 118.90 0.20 . . . . . B 59 LYS N . 18088 1 691 . 1 1 60 60 GLU H H 1 7.43 0.02 . . . . . B 60 GLU H . 18088 1 692 . 1 1 60 60 GLU HA H 1 4.04 0.02 . . . . . B 60 GLU HA . 18088 1 693 . 1 1 60 60 GLU HB2 H 1 2.10 0.02 . . . . . B 60 GLU HB2 . 18088 1 694 . 1 1 60 60 GLU HB3 H 1 2.23 0.02 . . . . . B 60 GLU HB3 . 18088 1 695 . 1 1 60 60 GLU HG2 H 1 2.27 0.02 . . . . . B 60 GLU HG2 . 18088 1 696 . 1 1 60 60 GLU HG3 H 1 2.38 0.02 . . . . . B 60 GLU HG3 . 18088 1 697 . 1 1 60 60 GLU CA C 13 59.53 0.20 . . . . . B 60 GLU CA . 18088 1 698 . 1 1 60 60 GLU CB C 13 28.55 0.20 . . . . . B 60 GLU CB . 18088 1 699 . 1 1 60 60 GLU CG C 13 36.42 0.20 . . . . . B 60 GLU CG . 18088 1 700 . 1 1 60 60 GLU N N 15 119.88 0.20 . . . . . B 60 GLU N . 18088 1 701 . 1 1 61 61 LEU H H 1 7.60 0.02 . . . . . B 61 LEU H . 18088 1 702 . 1 1 61 61 LEU HA H 1 3.94 0.02 . . . . . B 61 LEU HA . 18088 1 703 . 1 1 61 61 LEU HB2 H 1 1.86 0.02 . . . . . B 61 LEU HB2 . 18088 1 704 . 1 1 61 61 LEU HB3 H 1 1.47 0.02 . . . . . B 61 LEU HB3 . 18088 1 705 . 1 1 61 61 LEU HG H 1 2.19 0.02 . . . . . B 61 LEU HG . 18088 1 706 . 1 1 61 61 LEU HD11 H 1 0.84 0.02 . . . . . B 61 LEU HD11 . 18088 1 707 . 1 1 61 61 LEU HD12 H 1 0.84 0.02 . . . . . B 61 LEU HD12 . 18088 1 708 . 1 1 61 61 LEU HD13 H 1 0.84 0.02 . . . . . B 61 LEU HD13 . 18088 1 709 . 1 1 61 61 LEU HD21 H 1 0.78 0.02 . . . . . B 61 LEU HD21 . 18088 1 710 . 1 1 61 61 LEU HD22 H 1 0.78 0.02 . . . . . B 61 LEU HD22 . 18088 1 711 . 1 1 61 61 LEU HD23 H 1 0.78 0.02 . . . . . B 61 LEU HD23 . 18088 1 712 . 1 1 61 61 LEU CA C 13 57.21 0.20 . . . . . B 61 LEU CA . 18088 1 713 . 1 1 61 61 LEU CB C 13 40.53 0.20 . . . . . B 61 LEU CB . 18088 1 714 . 1 1 61 61 LEU CG C 13 26.15 0.20 . . . . . B 61 LEU CG . 18088 1 715 . 1 1 61 61 LEU CD1 C 13 22.41 0.20 . . . . . B 61 LEU CD1 . 18088 1 716 . 1 1 61 61 LEU CD2 C 13 26.25 0.20 . . . . . B 61 LEU CD2 . 18088 1 717 . 1 1 61 61 LEU N N 15 116.90 0.20 . . . . . B 61 LEU N . 18088 1 718 . 1 1 62 62 ASP H H 1 7.59 0.02 . . . . . B 62 ASP H . 18088 1 719 . 1 1 62 62 ASP HA H 1 4.47 0.02 . . . . . B 62 ASP HA . 18088 1 720 . 1 1 62 62 ASP HB2 H 1 2.69 0.02 . . . . . B 62 ASP HB2 . 18088 1 721 . 1 1 62 62 ASP HB3 H 1 2.69 0.02 . . . . . B 62 ASP HB3 . 18088 1 722 . 1 1 62 62 ASP CA C 13 56.12 0.20 . . . . . B 62 ASP CA . 18088 1 723 . 1 1 62 62 ASP CB C 13 41.53 0.20 . . . . . B 62 ASP CB . 18088 1 724 . 1 1 62 62 ASP N N 15 115.99 0.20 . . . . . B 62 ASP N . 18088 1 725 . 1 1 63 63 GLU H H 1 8.12 0.02 . . . . . B 63 GLU H . 18088 1 726 . 1 1 63 63 GLU HA H 1 4.11 0.02 . . . . . B 63 GLU HA . 18088 1 727 . 1 1 63 63 GLU HB2 H 1 2.04 0.02 . . . . . B 63 GLU HB2 . 18088 1 728 . 1 1 63 63 GLU HB3 H 1 2.04 0.02 . . . . . B 63 GLU HB3 . 18088 1 729 . 1 1 63 63 GLU HG2 H 1 2.27 0.02 . . . . . B 63 GLU HG2 . 18088 1 730 . 1 1 63 63 GLU HG3 H 1 2.43 0.02 . . . . . B 63 GLU HG3 . 18088 1 731 . 1 1 63 63 GLU CA C 13 58.03 0.20 . . . . . B 63 GLU CA . 18088 1 732 . 1 1 63 63 GLU CB C 13 30.00 0.20 . . . . . B 63 GLU CB . 18088 1 733 . 1 1 63 63 GLU CG C 13 36.24 0.20 . . . . . B 63 GLU CG . 18088 1 734 . 1 1 63 63 GLU N N 15 118.92 0.20 . . . . . B 63 GLU N . 18088 1 735 . 1 1 64 64 ASN H H 1 7.73 0.02 . . . . . B 64 ASN H . 18088 1 736 . 1 1 64 64 ASN HA H 1 5.17 0.02 . . . . . B 64 ASN HA . 18088 1 737 . 1 1 64 64 ASN HB2 H 1 2.92 0.02 . . . . . B 64 ASN HB2 . 18088 1 738 . 1 1 64 64 ASN HB3 H 1 2.66 0.02 . . . . . B 64 ASN HB3 . 18088 1 739 . 1 1 64 64 ASN HD21 H 1 8.10 0.02 . . . . . B 64 ASN HD21 . 18088 1 740 . 1 1 64 64 ASN HD22 H 1 7.05 0.02 . . . . . B 64 ASN HD22 . 18088 1 741 . 1 1 64 64 ASN CA C 13 51.87 0.20 . . . . . B 64 ASN CA . 18088 1 742 . 1 1 64 64 ASN CB C 13 38.61 0.20 . . . . . B 64 ASN CB . 18088 1 743 . 1 1 64 64 ASN N N 15 117.75 0.20 . . . . . B 64 ASN N . 18088 1 744 . 1 1 64 64 ASN ND2 N 15 115.05 0.20 . . . . . B 64 ASN ND2 . 18088 1 745 . 1 1 65 65 GLY H H 1 7.75 0.02 . . . . . B 65 GLY H . 18088 1 746 . 1 1 65 65 GLY HA2 H 1 3.97 0.02 . . . . . B 65 GLY HA2 . 18088 1 747 . 1 1 65 65 GLY HA3 H 1 3.97 0.02 . . . . . B 65 GLY HA3 . 18088 1 748 . 1 1 65 65 GLY CA C 13 47.88 0.20 . . . . . B 65 GLY CA . 18088 1 749 . 1 1 65 65 GLY N N 15 107.10 0.20 . . . . . B 65 GLY N . 18088 1 750 . 1 1 66 66 ASP H H 1 8.32 0.02 . . . . . B 66 ASP H . 18088 1 751 . 1 1 66 66 ASP HA H 1 4.83 0.02 . . . . . B 66 ASP HA . 18088 1 752 . 1 1 66 66 ASP HB2 H 1 2.67 0.02 . . . . . B 66 ASP HB2 . 18088 1 753 . 1 1 66 66 ASP HB3 H 1 2.79 0.02 . . . . . B 66 ASP HB3 . 18088 1 754 . 1 1 66 66 ASP CA C 13 54.05 0.20 . . . . . B 66 ASP CA . 18088 1 755 . 1 1 66 66 ASP CB C 13 40.56 0.20 . . . . . B 66 ASP CB . 18088 1 756 . 1 1 66 66 ASP N N 15 115.63 0.20 . . . . . B 66 ASP N . 18088 1 757 . 1 1 67 67 GLY H H 1 8.26 0.02 . . . . . B 67 GLY H . 18088 1 758 . 1 1 67 67 GLY HA2 H 1 3.86 0.02 . . . . . B 67 GLY HA2 . 18088 1 759 . 1 1 67 67 GLY HA3 H 1 4.20 0.02 . . . . . B 67 GLY HA3 . 18088 1 760 . 1 1 67 67 GLY CA C 13 44.79 0.20 . . . . . B 67 GLY CA . 18088 1 761 . 1 1 67 67 GLY N N 15 109.24 0.20 . . . . . B 67 GLY N . 18088 1 762 . 1 1 68 68 GLU H H 1 8.50 0.02 . . . . . B 68 GLU H . 18088 1 763 . 1 1 68 68 GLU HA H 1 5.25 0.02 . . . . . B 68 GLU HA . 18088 1 764 . 1 1 68 68 GLU HB2 H 1 1.90 0.02 . . . . . B 68 GLU HB2 . 18088 1 765 . 1 1 68 68 GLU HB3 H 1 1.90 0.02 . . . . . B 68 GLU HB3 . 18088 1 766 . 1 1 68 68 GLU HG2 H 1 2.08 0.02 . . . . . B 68 GLU HG2 . 18088 1 767 . 1 1 68 68 GLU HG3 H 1 2.24 0.02 . . . . . B 68 GLU HG3 . 18088 1 768 . 1 1 68 68 GLU CA C 13 54.97 0.20 . . . . . B 68 GLU CA . 18088 1 769 . 1 1 68 68 GLU CB C 13 33.89 0.20 . . . . . B 68 GLU CB . 18088 1 770 . 1 1 68 68 GLU CG C 13 36.06 0.20 . . . . . B 68 GLU CG . 18088 1 771 . 1 1 68 68 GLU N N 15 117.54 0.20 . . . . . B 68 GLU N . 18088 1 772 . 1 1 69 69 VAL H H 1 9.19 0.02 . . . . . B 69 VAL H . 18088 1 773 . 1 1 69 69 VAL HA H 1 4.96 0.02 . . . . . B 69 VAL HA . 18088 1 774 . 1 1 69 69 VAL HB H 1 2.46 0.02 . . . . . B 69 VAL HB . 18088 1 775 . 1 1 69 69 VAL HG11 H 1 0.99 0.02 . . . . . B 69 VAL HG11 . 18088 1 776 . 1 1 69 69 VAL HG12 H 1 0.99 0.02 . . . . . B 69 VAL HG12 . 18088 1 777 . 1 1 69 69 VAL HG13 H 1 0.99 0.02 . . . . . B 69 VAL HG13 . 18088 1 778 . 1 1 69 69 VAL HG21 H 1 0.89 0.02 . . . . . B 69 VAL HG21 . 18088 1 779 . 1 1 69 69 VAL HG22 H 1 0.89 0.02 . . . . . B 69 VAL HG22 . 18088 1 780 . 1 1 69 69 VAL HG23 H 1 0.89 0.02 . . . . . B 69 VAL HG23 . 18088 1 781 . 1 1 69 69 VAL CA C 13 59.07 0.20 . . . . . B 69 VAL CA . 18088 1 782 . 1 1 69 69 VAL CB C 13 35.01 0.20 . . . . . B 69 VAL CB . 18088 1 783 . 1 1 69 69 VAL CG1 C 13 20.12 0.20 . . . . . B 69 VAL CG1 . 18088 1 784 . 1 1 69 69 VAL CG2 C 13 22.18 0.20 . . . . . B 69 VAL CG2 . 18088 1 785 . 1 1 69 69 VAL N N 15 115.55 0.20 . . . . . B 69 VAL N . 18088 1 786 . 1 1 70 70 ASP H H 1 8.32 0.02 . . . . . B 70 ASP H . 18088 1 787 . 1 1 70 70 ASP HA H 1 5.56 0.02 . . . . . B 70 ASP HA . 18088 1 788 . 1 1 70 70 ASP HB2 H 1 2.74 0.02 . . . . . B 70 ASP HB2 . 18088 1 789 . 1 1 70 70 ASP HB3 H 1 3.54 0.02 . . . . . B 70 ASP HB3 . 18088 1 790 . 1 1 70 70 ASP CA C 13 51.00 0.20 . . . . . B 70 ASP CA . 18088 1 791 . 1 1 70 70 ASP CB C 13 42.67 0.20 . . . . . B 70 ASP CB . 18088 1 792 . 1 1 70 70 ASP N N 15 121.13 0.20 . . . . . B 70 ASP N . 18088 1 793 . 1 1 71 71 PHE H H 1 9.48 0.02 . . . . . B 71 PHE H . 18088 1 794 . 1 1 71 71 PHE HA H 1 3.47 0.02 . . . . . B 71 PHE HA . 18088 1 795 . 1 1 71 71 PHE HB2 H 1 2.71 0.02 . . . . . B 71 PHE HB2 . 18088 1 796 . 1 1 71 71 PHE HB3 H 1 2.71 0.02 . . . . . B 71 PHE HB3 . 18088 1 797 . 1 1 71 71 PHE HD1 H 1 6.49 0.02 . . . . . B 71 PHE HD1 . 18088 1 798 . 1 1 71 71 PHE HD2 H 1 6.49 0.02 . . . . . B 71 PHE HD2 . 18088 1 799 . 1 1 71 71 PHE HE1 H 1 7.02 0.02 . . . . . B 71 PHE HE1 . 18088 1 800 . 1 1 71 71 PHE HE2 H 1 7.02 0.02 . . . . . B 71 PHE HE2 . 18088 1 801 . 1 1 71 71 PHE HZ H 1 7.07 0.02 . . . . . B 71 PHE HZ . 18088 1 802 . 1 1 71 71 PHE CA C 13 61.46 0.20 . . . . . B 71 PHE CA . 18088 1 803 . 1 1 71 71 PHE CB C 13 40.23 0.20 . . . . . B 71 PHE CB . 18088 1 804 . 1 1 71 71 PHE CD1 C 13 132.20 0.20 . . . . . B 71 PHE CD1 . 18088 1 805 . 1 1 71 71 PHE CD2 C 13 132.20 0.20 . . . . . B 71 PHE CD2 . 18088 1 806 . 1 1 71 71 PHE CE1 C 13 130.34 0.20 . . . . . B 71 PHE CE1 . 18088 1 807 . 1 1 71 71 PHE CE2 C 13 130.34 0.20 . . . . . B 71 PHE CE2 . 18088 1 808 . 1 1 71 71 PHE CZ C 13 128.75 0.20 . . . . . B 71 PHE CZ . 18088 1 809 . 1 1 71 71 PHE N N 15 119.29 0.20 . . . . . B 71 PHE N . 18088 1 810 . 1 1 72 72 GLN H H 1 8.14 0.02 . . . . . B 72 GLN H . 18088 1 811 . 1 1 72 72 GLN HA H 1 3.41 0.02 . . . . . B 72 GLN HA . 18088 1 812 . 1 1 72 72 GLN HB2 H 1 2.10 0.02 . . . . . B 72 GLN HB2 . 18088 1 813 . 1 1 72 72 GLN HB3 H 1 2.10 0.02 . . . . . B 72 GLN HB3 . 18088 1 814 . 1 1 72 72 GLN HG2 H 1 2.11 0.02 . . . . . B 72 GLN HG2 . 18088 1 815 . 1 1 72 72 GLN HG3 H 1 2.27 0.02 . . . . . B 72 GLN HG3 . 18088 1 816 . 1 1 72 72 GLN HE21 H 1 7.71 0.02 . . . . . B 72 GLN HE21 . 18088 1 817 . 1 1 72 72 GLN HE22 H 1 6.86 0.02 . . . . . B 72 GLN HE22 . 18088 1 818 . 1 1 72 72 GLN CA C 13 60.65 0.20 . . . . . B 72 GLN CA . 18088 1 819 . 1 1 72 72 GLN CB C 13 28.73 0.20 . . . . . B 72 GLN CB . 18088 1 820 . 1 1 72 72 GLN CG C 13 36.34 0.20 . . . . . B 72 GLN CG . 18088 1 821 . 1 1 72 72 GLN N N 15 116.81 0.20 . . . . . B 72 GLN N . 18088 1 822 . 1 1 72 72 GLN NE2 N 15 111.57 0.20 . . . . . B 72 GLN NE2 . 18088 1 823 . 1 1 73 73 GLU H H 1 8.26 0.02 . . . . . B 73 GLU H . 18088 1 824 . 1 1 73 73 GLU HA H 1 3.96 0.02 . . . . . B 73 GLU HA . 18088 1 825 . 1 1 73 73 GLU HB2 H 1 1.97 0.02 . . . . . B 73 GLU HB2 . 18088 1 826 . 1 1 73 73 GLU HB3 H 1 2.35 0.02 . . . . . B 73 GLU HB3 . 18088 1 827 . 1 1 73 73 GLU HG2 H 1 2.23 0.02 . . . . . B 73 GLU HG2 . 18088 1 828 . 1 1 73 73 GLU HG3 H 1 2.52 0.02 . . . . . B 73 GLU HG3 . 18088 1 829 . 1 1 73 73 GLU CA C 13 59.13 0.20 . . . . . B 73 GLU CA . 18088 1 830 . 1 1 73 73 GLU CB C 13 30.19 0.20 . . . . . B 73 GLU CB . 18088 1 831 . 1 1 73 73 GLU CG C 13 36.64 0.20 . . . . . B 73 GLU CG . 18088 1 832 . 1 1 73 73 GLU N N 15 119.59 0.20 . . . . . B 73 GLU N . 18088 1 833 . 1 1 74 74 TYR H H 1 8.24 0.02 . . . . . B 74 TYR H . 18088 1 834 . 1 1 74 74 TYR HA H 1 4.33 0.02 . . . . . B 74 TYR HA . 18088 1 835 . 1 1 74 74 TYR HB2 H 1 3.13 0.02 . . . . . B 74 TYR HB2 . 18088 1 836 . 1 1 74 74 TYR HB3 H 1 3.35 0.02 . . . . . B 74 TYR HB3 . 18088 1 837 . 1 1 74 74 TYR HD1 H 1 6.98 0.02 . . . . . B 74 TYR HD1 . 18088 1 838 . 1 1 74 74 TYR HD2 H 1 6.98 0.02 . . . . . B 74 TYR HD2 . 18088 1 839 . 1 1 74 74 TYR HE1 H 1 6.53 0.02 . . . . . B 74 TYR HE1 . 18088 1 840 . 1 1 74 74 TYR HE2 H 1 6.53 0.02 . . . . . B 74 TYR HE2 . 18088 1 841 . 1 1 74 74 TYR CA C 13 60.12 0.20 . . . . . B 74 TYR CA . 18088 1 842 . 1 1 74 74 TYR CB C 13 36.71 0.20 . . . . . B 74 TYR CB . 18088 1 843 . 1 1 74 74 TYR CD1 C 13 134.60 0.20 . . . . . B 74 TYR CD1 . 18088 1 844 . 1 1 74 74 TYR CD2 C 13 134.60 0.20 . . . . . B 74 TYR CD2 . 18088 1 845 . 1 1 74 74 TYR CE1 C 13 117.50 0.20 . . . . . B 74 TYR CE1 . 18088 1 846 . 1 1 74 74 TYR CE2 C 13 117.50 0.20 . . . . . B 74 TYR CE2 . 18088 1 847 . 1 1 74 74 TYR N N 15 122.52 0.20 . . . . . B 74 TYR N . 18088 1 848 . 1 1 75 75 VAL H H 1 7.98 0.02 . . . . . B 75 VAL H . 18088 1 849 . 1 1 75 75 VAL HA H 1 2.65 0.02 . . . . . B 75 VAL HA . 18088 1 850 . 1 1 75 75 VAL HB H 1 1.60 0.02 . . . . . B 75 VAL HB . 18088 1 851 . 1 1 75 75 VAL HG11 H 1 0.40 0.02 . . . . . B 75 VAL HG11 . 18088 1 852 . 1 1 75 75 VAL HG12 H 1 0.40 0.02 . . . . . B 75 VAL HG12 . 18088 1 853 . 1 1 75 75 VAL HG13 H 1 0.40 0.02 . . . . . B 75 VAL HG13 . 18088 1 854 . 1 1 75 75 VAL HG21 H 1 0.17 0.02 . . . . . B 75 VAL HG21 . 18088 1 855 . 1 1 75 75 VAL HG22 H 1 0.17 0.02 . . . . . B 75 VAL HG22 . 18088 1 856 . 1 1 75 75 VAL HG23 H 1 0.17 0.02 . . . . . B 75 VAL HG23 . 18088 1 857 . 1 1 75 75 VAL CA C 13 66.88 0.20 . . . . . B 75 VAL CA . 18088 1 858 . 1 1 75 75 VAL CB C 13 30.43 0.20 . . . . . B 75 VAL CB . 18088 1 859 . 1 1 75 75 VAL CG1 C 13 22.39 0.20 . . . . . B 75 VAL CG1 . 18088 1 860 . 1 1 75 75 VAL CG2 C 13 23.64 0.20 . . . . . B 75 VAL CG2 . 18088 1 861 . 1 1 75 75 VAL N N 15 120.30 0.20 . . . . . B 75 VAL N . 18088 1 862 . 1 1 76 76 VAL H H 1 7.56 0.02 . . . . . B 76 VAL H . 18088 1 863 . 1 1 76 76 VAL HA H 1 3.33 0.02 . . . . . B 76 VAL HA . 18088 1 864 . 1 1 76 76 VAL HB H 1 2.14 0.02 . . . . . B 76 VAL HB . 18088 1 865 . 1 1 76 76 VAL HG11 H 1 0.85 0.02 . . . . . B 76 VAL HG11 . 18088 1 866 . 1 1 76 76 VAL HG12 H 1 0.85 0.02 . . . . . B 76 VAL HG12 . 18088 1 867 . 1 1 76 76 VAL HG13 H 1 0.85 0.02 . . . . . B 76 VAL HG13 . 18088 1 868 . 1 1 76 76 VAL HG21 H 1 0.99 0.02 . . . . . B 76 VAL HG21 . 18088 1 869 . 1 1 76 76 VAL HG22 H 1 0.99 0.02 . . . . . B 76 VAL HG22 . 18088 1 870 . 1 1 76 76 VAL HG23 H 1 0.99 0.02 . . . . . B 76 VAL HG23 . 18088 1 871 . 1 1 76 76 VAL CA C 13 66.65 0.20 . . . . . B 76 VAL CA . 18088 1 872 . 1 1 76 76 VAL CB C 13 31.59 0.20 . . . . . B 76 VAL CB . 18088 1 873 . 1 1 76 76 VAL CG1 C 13 20.83 0.20 . . . . . B 76 VAL CG1 . 18088 1 874 . 1 1 76 76 VAL CG2 C 13 23.54 0.20 . . . . . B 76 VAL CG2 . 18088 1 875 . 1 1 76 76 VAL N N 15 119.18 0.20 . . . . . B 76 VAL N . 18088 1 876 . 1 1 77 77 LEU H H 1 7.74 0.02 . . . . . B 77 LEU H . 18088 1 877 . 1 1 77 77 LEU HA H 1 4.14 0.02 . . . . . B 77 LEU HA . 18088 1 878 . 1 1 77 77 LEU HB2 H 1 1.30 0.02 . . . . . B 77 LEU HB2 . 18088 1 879 . 1 1 77 77 LEU HB3 H 1 1.95 0.02 . . . . . B 77 LEU HB3 . 18088 1 880 . 1 1 77 77 LEU HG H 1 1.84 0.02 . . . . . B 77 LEU HG . 18088 1 881 . 1 1 77 77 LEU HD11 H 1 0.92 0.02 . . . . . B 77 LEU HD11 . 18088 1 882 . 1 1 77 77 LEU HD12 H 1 0.92 0.02 . . . . . B 77 LEU HD12 . 18088 1 883 . 1 1 77 77 LEU HD13 H 1 0.92 0.02 . . . . . B 77 LEU HD13 . 18088 1 884 . 1 1 77 77 LEU HD21 H 1 0.89 0.02 . . . . . B 77 LEU HD21 . 18088 1 885 . 1 1 77 77 LEU HD22 H 1 0.89 0.02 . . . . . B 77 LEU HD22 . 18088 1 886 . 1 1 77 77 LEU HD23 H 1 0.89 0.02 . . . . . B 77 LEU HD23 . 18088 1 887 . 1 1 77 77 LEU CA C 13 58.18 0.20 . . . . . B 77 LEU CA . 18088 1 888 . 1 1 77 77 LEU CB C 13 41.95 0.20 . . . . . B 77 LEU CB . 18088 1 889 . 1 1 77 77 LEU CG C 13 27.40 0.20 . . . . . B 77 LEU CG . 18088 1 890 . 1 1 77 77 LEU CD1 C 13 26.41 0.20 . . . . . B 77 LEU CD1 . 18088 1 891 . 1 1 77 77 LEU CD2 C 13 23.65 0.20 . . . . . B 77 LEU CD2 . 18088 1 892 . 1 1 77 77 LEU N N 15 121.44 0.20 . . . . . B 77 LEU N . 18088 1 893 . 1 1 78 78 VAL H H 1 8.32 0.02 . . . . . B 78 VAL H . 18088 1 894 . 1 1 78 78 VAL HA H 1 3.44 0.02 . . . . . B 78 VAL HA . 18088 1 895 . 1 1 78 78 VAL HB H 1 1.83 0.02 . . . . . B 78 VAL HB . 18088 1 896 . 1 1 78 78 VAL HG11 H 1 0.64 0.02 . . . . . B 78 VAL HG11 . 18088 1 897 . 1 1 78 78 VAL HG12 H 1 0.64 0.02 . . . . . B 78 VAL HG12 . 18088 1 898 . 1 1 78 78 VAL HG13 H 1 0.64 0.02 . . . . . B 78 VAL HG13 . 18088 1 899 . 1 1 78 78 VAL HG21 H 1 0.93 0.02 . . . . . B 78 VAL HG21 . 18088 1 900 . 1 1 78 78 VAL HG22 H 1 0.93 0.02 . . . . . B 78 VAL HG22 . 18088 1 901 . 1 1 78 78 VAL HG23 H 1 0.93 0.02 . . . . . B 78 VAL HG23 . 18088 1 902 . 1 1 78 78 VAL CA C 13 67.13 0.20 . . . . . B 78 VAL CA . 18088 1 903 . 1 1 78 78 VAL CB C 13 31.31 0.20 . . . . . B 78 VAL CB . 18088 1 904 . 1 1 78 78 VAL CG1 C 13 23.74 0.20 . . . . . B 78 VAL CG1 . 18088 1 905 . 1 1 78 78 VAL CG2 C 13 22.75 0.20 . . . . . B 78 VAL CG2 . 18088 1 906 . 1 1 78 78 VAL N N 15 119.22 0.20 . . . . . B 78 VAL N . 18088 1 907 . 1 1 79 79 ALA H H 1 9.00 0.02 . . . . . B 79 ALA H . 18088 1 908 . 1 1 79 79 ALA HA H 1 4.01 0.02 . . . . . B 79 ALA HA . 18088 1 909 . 1 1 79 79 ALA HB1 H 1 1.41 0.02 . . . . . B 79 ALA HB1 . 18088 1 910 . 1 1 79 79 ALA HB2 H 1 1.41 0.02 . . . . . B 79 ALA HB2 . 18088 1 911 . 1 1 79 79 ALA HB3 H 1 1.41 0.02 . . . . . B 79 ALA HB3 . 18088 1 912 . 1 1 79 79 ALA CA C 13 55.86 0.20 . . . . . B 79 ALA CA . 18088 1 913 . 1 1 79 79 ALA CB C 13 17.96 0.20 . . . . . B 79 ALA CB . 18088 1 914 . 1 1 79 79 ALA N N 15 124.78 0.20 . . . . . B 79 ALA N . 18088 1 915 . 1 1 80 80 ALA H H 1 8.24 0.02 . . . . . B 80 ALA H . 18088 1 916 . 1 1 80 80 ALA HA H 1 3.92 0.02 . . . . . B 80 ALA HA . 18088 1 917 . 1 1 80 80 ALA HB1 H 1 1.46 0.02 . . . . . B 80 ALA HB1 . 18088 1 918 . 1 1 80 80 ALA HB2 H 1 1.46 0.02 . . . . . B 80 ALA HB2 . 18088 1 919 . 1 1 80 80 ALA HB3 H 1 1.46 0.02 . . . . . B 80 ALA HB3 . 18088 1 920 . 1 1 80 80 ALA CA C 13 55.17 0.20 . . . . . B 80 ALA CA . 18088 1 921 . 1 1 80 80 ALA CB C 13 17.48 0.20 . . . . . B 80 ALA CB . 18088 1 922 . 1 1 80 80 ALA N N 15 121.76 0.20 . . . . . B 80 ALA N . 18088 1 923 . 1 1 81 81 LEU H H 1 7.92 0.02 . . . . . B 81 LEU H . 18088 1 924 . 1 1 81 81 LEU HA H 1 3.65 0.02 . . . . . B 81 LEU HA . 18088 1 925 . 1 1 81 81 LEU HB2 H 1 1.04 0.02 . . . . . B 81 LEU HB2 . 18088 1 926 . 1 1 81 81 LEU HB3 H 1 1.80 0.02 . . . . . B 81 LEU HB3 . 18088 1 927 . 1 1 81 81 LEU HG H 1 1.62 0.02 . . . . . B 81 LEU HG . 18088 1 928 . 1 1 81 81 LEU HD11 H 1 0.86 0.02 . . . . . B 81 LEU HD11 . 18088 1 929 . 1 1 81 81 LEU HD12 H 1 0.86 0.02 . . . . . B 81 LEU HD12 . 18088 1 930 . 1 1 81 81 LEU HD13 H 1 0.86 0.02 . . . . . B 81 LEU HD13 . 18088 1 931 . 1 1 81 81 LEU HD21 H 1 0.81 0.02 . . . . . B 81 LEU HD21 . 18088 1 932 . 1 1 81 81 LEU HD22 H 1 0.81 0.02 . . . . . B 81 LEU HD22 . 18088 1 933 . 1 1 81 81 LEU HD23 H 1 0.81 0.02 . . . . . B 81 LEU HD23 . 18088 1 934 . 1 1 81 81 LEU CA C 13 57.31 0.20 . . . . . B 81 LEU CA . 18088 1 935 . 1 1 81 81 LEU CB C 13 40.65 0.20 . . . . . B 81 LEU CB . 18088 1 936 . 1 1 81 81 LEU CG C 13 26.95 0.20 . . . . . B 81 LEU CG . 18088 1 937 . 1 1 81 81 LEU CD1 C 13 27.59 0.20 . . . . . B 81 LEU CD1 . 18088 1 938 . 1 1 81 81 LEU CD2 C 13 24.23 0.20 . . . . . B 81 LEU CD2 . 18088 1 939 . 1 1 81 81 LEU N N 15 118.31 0.20 . . . . . B 81 LEU N . 18088 1 940 . 1 1 82 82 THR H H 1 8.12 0.02 . . . . . B 82 THR H . 18088 1 941 . 1 1 82 82 THR HA H 1 3.71 0.02 . . . . . B 82 THR HA . 18088 1 942 . 1 1 82 82 THR HB H 1 4.59 0.02 . . . . . B 82 THR HB . 18088 1 943 . 1 1 82 82 THR HG21 H 1 1.21 0.02 . . . . . B 82 THR HG21 . 18088 1 944 . 1 1 82 82 THR HG22 H 1 1.21 0.02 . . . . . B 82 THR HG22 . 18088 1 945 . 1 1 82 82 THR HG23 H 1 1.21 0.02 . . . . . B 82 THR HG23 . 18088 1 946 . 1 1 82 82 THR CA C 13 68.77 0.20 . . . . . B 82 THR CA . 18088 1 947 . 1 1 82 82 THR CB C 13 67.42 0.20 . . . . . B 82 THR CB . 18088 1 948 . 1 1 82 82 THR CG2 C 13 21.83 0.20 . . . . . B 82 THR CG2 . 18088 1 949 . 1 1 82 82 THR N N 15 116.24 0.20 . . . . . B 82 THR N . 18088 1 950 . 1 1 83 83 VAL H H 1 7.78 0.02 . . . . . B 83 VAL H . 18088 1 951 . 1 1 83 83 VAL HA H 1 3.03 0.02 . . . . . B 83 VAL HA . 18088 1 952 . 1 1 83 83 VAL HB H 1 1.66 0.02 . . . . . B 83 VAL HB . 18088 1 953 . 1 1 83 83 VAL HG11 H 1 0.38 0.02 . . . . . B 83 VAL HG11 . 18088 1 954 . 1 1 83 83 VAL HG12 H 1 0.38 0.02 . . . . . B 83 VAL HG12 . 18088 1 955 . 1 1 83 83 VAL HG13 H 1 0.38 0.02 . . . . . B 83 VAL HG13 . 18088 1 956 . 1 1 83 83 VAL HG21 H 1 0.37 0.02 . . . . . B 83 VAL HG21 . 18088 1 957 . 1 1 83 83 VAL HG22 H 1 0.37 0.02 . . . . . B 83 VAL HG22 . 18088 1 958 . 1 1 83 83 VAL HG23 H 1 0.37 0.02 . . . . . B 83 VAL HG23 . 18088 1 959 . 1 1 83 83 VAL CA C 13 64.95 0.20 . . . . . B 83 VAL CA . 18088 1 960 . 1 1 83 83 VAL CB C 13 30.85 0.20 . . . . . B 83 VAL CB . 18088 1 961 . 1 1 83 83 VAL CG1 C 13 22.07 0.20 . . . . . B 83 VAL CG1 . 18088 1 962 . 1 1 83 83 VAL CG2 C 13 20.51 0.20 . . . . . B 83 VAL CG2 . 18088 1 963 . 1 1 83 83 VAL N N 15 120.00 0.20 . . . . . B 83 VAL N . 18088 1 964 . 1 1 84 84 ALA H H 1 7.03 0.02 . . . . . B 84 ALA H . 18088 1 965 . 1 1 84 84 ALA HA H 1 4.49 0.02 . . . . . B 84 ALA HA . 18088 1 966 . 1 1 84 84 ALA HB1 H 1 1.65 0.02 . . . . . B 84 ALA HB1 . 18088 1 967 . 1 1 84 84 ALA HB2 H 1 1.65 0.02 . . . . . B 84 ALA HB2 . 18088 1 968 . 1 1 84 84 ALA HB3 H 1 1.65 0.02 . . . . . B 84 ALA HB3 . 18088 1 969 . 1 1 84 84 ALA CA C 13 53.59 0.20 . . . . . B 84 ALA CA . 18088 1 970 . 1 1 84 84 ALA CB C 13 20.38 0.20 . . . . . B 84 ALA CB . 18088 1 971 . 1 1 84 84 ALA N N 15 117.63 0.20 . . . . . B 84 ALA N . 18088 1 972 . 1 1 85 85 SNC H H 1 7.48 0.02 . . . . . B 85 SNC H . 18088 1 973 . 1 1 85 85 SNC N N 15 112.33 0.20 . . . . . B 85 SNC N . 18088 1 974 . 1 1 86 86 ASN H H 1 8.19 0.02 . . . . . B 86 ASN H . 18088 1 975 . 1 1 86 86 ASN HA H 1 4.59 0.02 . . . . . B 86 ASN HA . 18088 1 976 . 1 1 86 86 ASN HB2 H 1 2.15 0.02 . . . . . B 86 ASN HB2 . 18088 1 977 . 1 1 86 86 ASN HB3 H 1 2.73 0.02 . . . . . B 86 ASN HB3 . 18088 1 978 . 1 1 86 86 ASN HD21 H 1 7.29 0.02 . . . . . B 86 ASN HD21 . 18088 1 979 . 1 1 86 86 ASN HD22 H 1 5.87 0.02 . . . . . B 86 ASN HD22 . 18088 1 980 . 1 1 86 86 ASN CA C 13 54.35 0.20 . . . . . B 86 ASN CA . 18088 1 981 . 1 1 86 86 ASN CB C 13 42.58 0.20 . . . . . B 86 ASN CB . 18088 1 982 . 1 1 86 86 ASN N N 15 117.84 0.20 . . . . . B 86 ASN N . 18088 1 983 . 1 1 86 86 ASN ND2 N 15 113.55 0.20 . . . . . B 86 ASN ND2 . 18088 1 984 . 1 1 87 87 ASN H H 1 9.13 0.02 . . . . . B 87 ASN H . 18088 1 985 . 1 1 87 87 ASN HA H 1 4.23 0.02 . . . . . B 87 ASN HA . 18088 1 986 . 1 1 87 87 ASN HB2 H 1 2.77 0.02 . . . . . B 87 ASN HB2 . 18088 1 987 . 1 1 87 87 ASN HB3 H 1 2.77 0.02 . . . . . B 87 ASN HB3 . 18088 1 988 . 1 1 87 87 ASN HD21 H 1 7.54 0.02 . . . . . B 87 ASN HD21 . 18088 1 989 . 1 1 87 87 ASN HD22 H 1 6.87 0.02 . . . . . B 87 ASN HD22 . 18088 1 990 . 1 1 87 87 ASN CA C 13 56.03 0.20 . . . . . B 87 ASN CA . 18088 1 991 . 1 1 87 87 ASN CB C 13 38.27 0.20 . . . . . B 87 ASN CB . 18088 1 992 . 1 1 87 87 ASN N N 15 124.81 0.20 . . . . . B 87 ASN N . 18088 1 993 . 1 1 87 87 ASN ND2 N 15 111.98 0.20 . . . . . B 87 ASN ND2 . 18088 1 994 . 1 1 88 88 PHE H H 1 8.65 0.02 . . . . . B 88 PHE H . 18088 1 995 . 1 1 88 88 PHE HA H 1 4.09 0.02 . . . . . B 88 PHE HA . 18088 1 996 . 1 1 88 88 PHE HB2 H 1 2.02 0.02 . . . . . B 88 PHE HB2 . 18088 1 997 . 1 1 88 88 PHE HB3 H 1 3.17 0.02 . . . . . B 88 PHE HB3 . 18088 1 998 . 1 1 88 88 PHE HD1 H 1 5.78 0.02 . . . . . B 88 PHE HD1 . 18088 1 999 . 1 1 88 88 PHE HD2 H 1 5.78 0.02 . . . . . B 88 PHE HD2 . 18088 1 1000 . 1 1 88 88 PHE HE1 H 1 6.30 0.02 . . . . . B 88 PHE HE1 . 18088 1 1001 . 1 1 88 88 PHE HE2 H 1 6.30 0.02 . . . . . B 88 PHE HE2 . 18088 1 1002 . 1 1 88 88 PHE HZ H 1 6.69 0.02 . . . . . B 88 PHE HZ . 18088 1 1003 . 1 1 88 88 PHE CA C 13 60.83 0.20 . . . . . B 88 PHE CA . 18088 1 1004 . 1 1 88 88 PHE CB C 13 39.31 0.20 . . . . . B 88 PHE CB . 18088 1 1005 . 1 1 88 88 PHE CD1 C 13 131.60 0.20 . . . . . B 88 PHE CD1 . 18088 1 1006 . 1 1 88 88 PHE CD2 C 13 131.60 0.20 . . . . . B 88 PHE CD2 . 18088 1 1007 . 1 1 88 88 PHE CE1 C 13 129.46 0.20 . . . . . B 88 PHE CE1 . 18088 1 1008 . 1 1 88 88 PHE CE2 C 13 129.46 0.20 . . . . . B 88 PHE CE2 . 18088 1 1009 . 1 1 88 88 PHE CZ C 13 128.19 0.20 . . . . . B 88 PHE CZ . 18088 1 1010 . 1 1 88 88 PHE N N 15 120.68 0.20 . . . . . B 88 PHE N . 18088 1 1011 . 1 1 89 89 PHE H H 1 7.41 0.02 . . . . . B 89 PHE H . 18088 1 1012 . 1 1 89 89 PHE HA H 1 3.80 0.02 . . . . . B 89 PHE HA . 18088 1 1013 . 1 1 89 89 PHE HB2 H 1 2.87 0.02 . . . . . B 89 PHE HB2 . 18088 1 1014 . 1 1 89 89 PHE HB3 H 1 2.87 0.02 . . . . . B 89 PHE HB3 . 18088 1 1015 . 1 1 89 89 PHE HD1 H 1 7.25 0.02 . . . . . B 89 PHE HD1 . 18088 1 1016 . 1 1 89 89 PHE HD2 H 1 7.25 0.02 . . . . . B 89 PHE HD2 . 18088 1 1017 . 1 1 89 89 PHE HE1 H 1 6.93 0.02 . . . . . B 89 PHE HE1 . 18088 1 1018 . 1 1 89 89 PHE HE2 H 1 6.93 0.02 . . . . . B 89 PHE HE2 . 18088 1 1019 . 1 1 89 89 PHE HZ H 1 5.58 0.02 . . . . . B 89 PHE HZ . 18088 1 1020 . 1 1 89 89 PHE CA C 13 58.91 0.20 . . . . . B 89 PHE CA . 18088 1 1021 . 1 1 89 89 PHE CB C 13 38.88 0.20 . . . . . B 89 PHE CB . 18088 1 1022 . 1 1 89 89 PHE CD1 C 13 132.91 0.20 . . . . . B 89 PHE CD1 . 18088 1 1023 . 1 1 89 89 PHE CD2 C 13 132.91 0.20 . . . . . B 89 PHE CD2 . 18088 1 1024 . 1 1 89 89 PHE CE1 C 13 130.43 0.20 . . . . . B 89 PHE CE1 . 18088 1 1025 . 1 1 89 89 PHE CE2 C 13 130.43 0.20 . . . . . B 89 PHE CE2 . 18088 1 1026 . 1 1 89 89 PHE CZ C 13 130.26 0.20 . . . . . B 89 PHE CZ . 18088 1 1027 . 1 1 89 89 PHE N N 15 112.58 0.20 . . . . . B 89 PHE N . 18088 1 1028 . 1 1 90 90 TRP H H 1 7.37 0.02 . . . . . B 90 TRP H . 18088 1 1029 . 1 1 90 90 TRP HA H 1 4.59 0.02 . . . . . B 90 TRP HA . 18088 1 1030 . 1 1 90 90 TRP HB2 H 1 2.67 0.02 . . . . . B 90 TRP HB2 . 18088 1 1031 . 1 1 90 90 TRP HB3 H 1 3.51 0.02 . . . . . B 90 TRP HB3 . 18088 1 1032 . 1 1 90 90 TRP HD1 H 1 7.43 0.02 . . . . . B 90 TRP HD1 . 18088 1 1033 . 1 1 90 90 TRP HE1 H 1 10.46 0.02 . . . . . B 90 TRP HE1 . 18088 1 1034 . 1 1 90 90 TRP HE3 H 1 7.66 0.02 . . . . . B 90 TRP HE3 . 18088 1 1035 . 1 1 90 90 TRP HZ2 H 1 7.46 0.02 . . . . . B 90 TRP HZ2 . 18088 1 1036 . 1 1 90 90 TRP HZ3 H 1 7.10 0.02 . . . . . B 90 TRP HZ3 . 18088 1 1037 . 1 1 90 90 TRP HH2 H 1 7.17 0.02 . . . . . B 90 TRP HH2 . 18088 1 1038 . 1 1 90 90 TRP CA C 13 56.30 0.20 . . . . . B 90 TRP CA . 18088 1 1039 . 1 1 90 90 TRP CB C 13 31.18 0.20 . . . . . B 90 TRP CB . 18088 1 1040 . 1 1 90 90 TRP CD1 C 13 127.57 0.20 . . . . . B 90 TRP CD1 . 18088 1 1041 . 1 1 90 90 TRP CE3 C 13 120.28 0.20 . . . . . B 90 TRP CE3 . 18088 1 1042 . 1 1 90 90 TRP CZ2 C 13 114.39 0.20 . . . . . B 90 TRP CZ2 . 18088 1 1043 . 1 1 90 90 TRP CZ3 C 13 121.50 0.20 . . . . . B 90 TRP CZ3 . 18088 1 1044 . 1 1 90 90 TRP CH2 C 13 123.99 0.20 . . . . . B 90 TRP CH2 . 18088 1 1045 . 1 1 90 90 TRP N N 15 118.69 0.20 . . . . . B 90 TRP N . 18088 1 1046 . 1 1 90 90 TRP NE1 N 15 129.26 0.20 . . . . . B 90 TRP NE1 . 18088 1 1047 . 1 1 91 91 GLU H H 1 7.82 0.02 . . . . . B 91 GLU H . 18088 1 1048 . 1 1 91 91 GLU HA H 1 4.34 0.02 . . . . . B 91 GLU HA . 18088 1 1049 . 1 1 91 91 GLU HB2 H 1 1.90 0.02 . . . . . B 91 GLU HB2 . 18088 1 1050 . 1 1 91 91 GLU HB3 H 1 1.99 0.02 . . . . . B 91 GLU HB3 . 18088 1 1051 . 1 1 91 91 GLU HG2 H 1 2.25 0.02 . . . . . B 91 GLU HG2 . 18088 1 1052 . 1 1 91 91 GLU HG3 H 1 2.20 0.02 . . . . . B 91 GLU HG3 . 18088 1 1053 . 1 1 91 91 GLU CA C 13 56.47 0.20 . . . . . B 91 GLU CA . 18088 1 1054 . 1 1 91 91 GLU CB C 13 30.43 0.20 . . . . . B 91 GLU CB . 18088 1 1055 . 1 1 91 91 GLU CG C 13 35.96 0.20 . . . . . B 91 GLU CG . 18088 1 1056 . 1 1 91 91 GLU N N 15 121.38 0.20 . . . . . B 91 GLU N . 18088 1 1057 . 1 1 92 92 ASN H H 1 8.56 0.02 . . . . . B 92 ASN H . 18088 1 1058 . 1 1 92 92 ASN HA H 1 4.80 0.02 . . . . . B 92 ASN HA . 18088 1 1059 . 1 1 92 92 ASN HB2 H 1 2.71 0.02 . . . . . B 92 ASN HB2 . 18088 1 1060 . 1 1 92 92 ASN HB3 H 1 2.85 0.02 . . . . . B 92 ASN HB3 . 18088 1 1061 . 1 1 92 92 ASN HD21 H 1 7.54 0.02 . . . . . B 92 ASN HD21 . 18088 1 1062 . 1 1 92 92 ASN HD22 H 1 6.87 0.02 . . . . . B 92 ASN HD22 . 18088 1 1063 . 1 1 92 92 ASN CA C 13 53.54 0.20 . . . . . B 92 ASN CA . 18088 1 1064 . 1 1 92 92 ASN CB C 13 38.98 0.20 . . . . . B 92 ASN CB . 18088 1 1065 . 1 1 92 92 ASN N N 15 120.64 0.20 . . . . . B 92 ASN N . 18088 1 1066 . 1 1 92 92 ASN ND2 N 15 112.94 0.20 . . . . . B 92 ASN ND2 . 18088 1 1067 . 1 1 93 93 SER H H 1 7.90 0.02 . . . . . B 93 SER H . 18088 1 1068 . 1 1 93 93 SER HA H 1 4.25 0.02 . . . . . B 93 SER HA . 18088 1 1069 . 1 1 93 93 SER HB2 H 1 3.85 0.02 . . . . . B 93 SER HB2 . 18088 1 1070 . 1 1 93 93 SER HB3 H 1 3.85 0.02 . . . . . B 93 SER HB3 . 18088 1 1071 . 1 1 93 93 SER CA C 13 59.98 0.20 . . . . . B 93 SER CA . 18088 1 1072 . 1 1 93 93 SER CB C 13 64.72 0.20 . . . . . B 93 SER CB . 18088 1 1073 . 1 1 93 93 SER N N 15 121.59 0.20 . . . . . B 93 SER N . 18088 1 stop_ save_