data_18844 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18844 _Entry.Title ; ubiquitin-like domain-containing C-terminal domain phosphatase (UBLCP1) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-11-19 _Entry.Accession_date 2012-11-19 _Entry.Last_release_date 2013-05-30 _Entry.Original_release_date 2013-05-30 _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 'NMR, 20 STRUCTURES' _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 Weontae Lee . . . 18844 2 Ji-Hye Yun . . . 18844 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' . 18844 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ubiquitin-like domain-containing C-terminal domain phosphatase (UBLCP1)' . 18844 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18844 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 258 18844 '15N chemical shifts' 77 18844 '1H chemical shifts' 565 18844 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2013-05-30 2012-11-19 original author . 18844 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18844 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23667555 _Citation.Full_citation . _Citation.Title 'Solution Structure and Rpn1 Interaction of the UBL Domain of Human RNA Polymerase II C-Terminal Domain Phosphatase.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 8 _Citation.Journal_issue 5 _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 e62981 _Citation.Page_last e62981 _Citation.Year 2013 _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 Ji-Hye Yun . . . 18844 1 2 Sunggeon Ko . . . 18844 1 3 Chung-Kyung Lee . . . 18844 1 4 Hae-Kap Cheong . . . 18844 1 5 Chaejoon Cheong . . . 18844 1 6 Jong-Bok Yoon . . . 18844 1 7 Weontae Lee . . . 18844 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18844 _Assembly.ID 1 _Assembly.Name UBLCP1 _Assembly.BMRB_code . _Assembly.Number_of_components 8 _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 UBLCP1 1 $entity_1 A . yes native no no . . . 18844 1 2 PL 2 $PL B . yes native no no . . . 18844 1 3 LL5_1 3 $entity_LL5 C . yes native no no . . . 18844 1 4 LL5_2 3 $entity_LL5 D . yes native no no . . . 18844 1 5 LL5_3 3 $entity_LL5 E . yes native no no . . . 18844 1 6 LL5_4 3 $entity_LL5 F . yes native no no . . . 18844 1 7 LL5_5 3 $entity_LL5 G . yes native no no . . . 18844 1 8 ORI 4 $ORI H . yes native no no . . . 18844 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 18844 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MALPIIVKWGGQEYSVTTLS EDDTVLDLKQFLKTLTGVLP ERQKLLGLKVKGKPAENDVK LGALKLKPNTKIMMMGTREE SX ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8997.747 _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 16899 . UBLCP1 . . . . . 98.78 81 98.77 100.00 5.88e-48 . . . . 18844 1 2 no BMRB 16908 . UBLCP1 . . . . . 98.78 81 100.00 100.00 1.64e-48 . . . . 18844 1 3 no BMRB 17805 . UBIQUITIN-LIKE_DOMAIN-CONTAINING_CTD_PHOSPHATASE_1 . . . . . 98.78 81 100.00 100.00 1.64e-48 . . . . 18844 1 4 no PDB 1V5T . "Solution Structure Of The Ubiquitin-Like Domain From Mouse Hypothetical 8430435i17rik Protein" . . . . . 96.34 90 97.47 97.47 9.94e-46 . . . . 18844 1 5 no PDB 2KX3 . "The Solution Structure Of The Mutant Of Ubl Domain Of Ublcp1, I5m" . . . . . 98.78 81 98.77 100.00 5.88e-48 . . . . 18844 1 6 no PDB 2LGD . "The High Resolution Structure Of Ubiquitin Like Domain Of Ublcp1" . . . . . 98.78 83 100.00 100.00 1.68e-48 . . . . 18844 1 7 no PDB 2M17 . "Ubiquitin-like Domain-containing C-terminal Domain Phosphatase (ublcp1)" . . . . . 98.78 82 100.00 100.00 1.69e-48 . . . . 18844 1 8 no DBJ BAB71628 . "unnamed protein product [Homo sapiens]" . . . . . 98.78 318 100.00 100.00 4.73e-46 . . . . 18844 1 9 no DBJ BAC31711 . "unnamed protein product [Mus musculus]" . . . . . 98.78 318 100.00 100.00 3.62e-46 . . . . 18844 1 10 no DBJ BAC34039 . "unnamed protein product [Mus musculus]" . . . . . 98.78 318 100.00 100.00 3.62e-46 . . . . 18844 1 11 no DBJ BAE28110 . "unnamed protein product [Mus musculus]" . . . . . 98.78 318 100.00 100.00 3.62e-46 . . . . 18844 1 12 no DBJ BAI46037 . "ubiquitin-like domain containing CTD phosphatase 1 [synthetic construct]" . . . . . 98.78 318 100.00 100.00 4.30e-46 . . . . 18844 1 13 no EMBL CAH93392 . "hypothetical protein [Pongo abelii]" . . . . . 98.78 318 100.00 100.00 4.83e-46 . . . . 18844 1 14 no GB AAH13425 . "Ubiquitin-like domain containing CTD phosphatase 1 [Homo sapiens]" . . . . . 98.78 318 100.00 100.00 4.30e-46 . . . . 18844 1 15 no GB AAH85111 . "Ubiquitin-like domain containing CTD phosphatase 1 [Mus musculus]" . . . . . 98.78 318 100.00 100.00 3.62e-46 . . . . 18844 1 16 no GB AAH89210 . "Ubiquitin-like domain containing CTD phosphatase 1 [Rattus norvegicus]" . . . . . 98.78 318 98.77 100.00 1.13e-45 . . . . 18844 1 17 no GB AAI05395 . "Ubiquitin-like domain containing CTD phosphatase 1 [Bos taurus]" . . . . . 98.78 318 100.00 100.00 4.30e-46 . . . . 18844 1 18 no GB AAI06094 . "Ubiquitin-like domain containing CTD phosphatase 1 [Mus musculus]" . . . . . 98.78 318 100.00 100.00 3.62e-46 . . . . 18844 1 19 no REF NP_001014139 . "ubiquitin-like domain-containing CTD phosphatase 1 [Rattus norvegicus]" . . . . . 98.78 318 98.77 100.00 1.13e-45 . . . . 18844 1 20 no REF NP_001039459 . "ubiquitin-like domain-containing CTD phosphatase 1 [Bos taurus]" . . . . . 98.78 318 100.00 100.00 4.30e-46 . . . . 18844 1 21 no REF NP_001126990 . "ubiquitin-like domain-containing CTD phosphatase 1 [Pongo abelii]" . . . . . 98.78 318 100.00 100.00 4.83e-46 . . . . 18844 1 22 no REF NP_001253320 . "ubiquitin-like domain-containing CTD phosphatase 1 [Macaca mulatta]" . . . . . 98.78 318 100.00 100.00 4.30e-46 . . . . 18844 1 23 no REF NP_077795 . "ubiquitin-like domain-containing CTD phosphatase 1 [Mus musculus]" . . . . . 98.78 318 100.00 100.00 3.62e-46 . . . . 18844 1 24 no SP Q2KJD7 . "RecName: Full=Ubiquitin-like domain-containing CTD phosphatase 1; AltName: Full=Nuclear proteasome inhibitor UBLCP1" . . . . . 98.78 318 100.00 100.00 4.30e-46 . . . . 18844 1 25 no SP Q5FWT7 . "RecName: Full=Ubiquitin-like domain-containing CTD phosphatase 1; AltName: Full=Nuclear proteasome inhibitor UBLCP1" . . . . . 98.78 318 98.77 100.00 1.13e-45 . . . . 18844 1 26 no SP Q5R4C4 . "RecName: Full=Ubiquitin-like domain-containing CTD phosphatase 1; AltName: Full=Nuclear proteasome inhibitor UBLCP1" . . . . . 98.78 318 100.00 100.00 4.83e-46 . . . . 18844 1 27 no SP Q8BGR9 . "RecName: Full=Ubiquitin-like domain-containing CTD phosphatase 1; AltName: Full=Nuclear proteasome inhibitor UBLCP1" . . . . . 98.78 318 100.00 100.00 3.62e-46 . . . . 18844 1 28 no SP Q8WVY7 . "RecName: Full=Ubiquitin-like domain-containing CTD phosphatase 1; AltName: Full=Nuclear proteasome inhibitor UBLCP1" . . . . . 98.78 318 100.00 100.00 4.30e-46 . . . . 18844 1 29 no TPG DAA27217 . "TPA: ubiquitin-like domain-containing CTD phosphatase 1 [Bos taurus]" . . . . . 98.78 318 100.00 100.00 4.30e-46 . . . . 18844 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 . MET . 18844 1 2 . ALA . 18844 1 3 . LEU . 18844 1 4 . PRO . 18844 1 5 . ILE . 18844 1 6 . ILE . 18844 1 7 . VAL . 18844 1 8 . LYS . 18844 1 9 . TRP . 18844 1 10 . GLY . 18844 1 11 . GLY . 18844 1 12 . GLN . 18844 1 13 . GLU . 18844 1 14 . TYR . 18844 1 15 . SER . 18844 1 16 . VAL . 18844 1 17 . THR . 18844 1 18 . THR . 18844 1 19 . LEU . 18844 1 20 . SER . 18844 1 21 . GLU . 18844 1 22 . ASP . 18844 1 23 . ASP . 18844 1 24 . THR . 18844 1 25 . VAL . 18844 1 26 . LEU . 18844 1 27 . ASP . 18844 1 28 . LEU . 18844 1 29 . LYS . 18844 1 30 . GLN . 18844 1 31 . PHE . 18844 1 32 . LEU . 18844 1 33 . LYS . 18844 1 34 . THR . 18844 1 35 . LEU . 18844 1 36 . THR . 18844 1 37 . GLY . 18844 1 38 . VAL . 18844 1 39 . LEU . 18844 1 40 . PRO . 18844 1 41 . GLU . 18844 1 42 . ARG . 18844 1 43 . GLN . 18844 1 44 . LYS . 18844 1 45 . LEU . 18844 1 46 . LEU . 18844 1 47 . GLY . 18844 1 48 . LEU . 18844 1 49 . LYS . 18844 1 50 . VAL . 18844 1 51 . LYS . 18844 1 52 . GLY . 18844 1 53 . LYS . 18844 1 54 . PRO . 18844 1 55 . ALA . 18844 1 56 . GLU . 18844 1 57 . ASN . 18844 1 58 . ASP . 18844 1 59 . VAL . 18844 1 60 . LYS . 18844 1 61 . LEU . 18844 1 62 . GLY . 18844 1 63 . ALA . 18844 1 64 . LEU . 18844 1 65 . LYS . 18844 1 66 . LEU . 18844 1 67 . LYS . 18844 1 68 . PRO . 18844 1 69 . ASN . 18844 1 70 . THR . 18844 1 71 . LYS . 18844 1 72 . ILE . 18844 1 73 . MET . 18844 1 74 . MET . 18844 1 75 . MET . 18844 1 76 . GLY . 18844 1 77 . THR . 18844 1 78 . ARG . 18844 1 79 . GLU . 18844 1 80 . GLU . 18844 1 81 . SER . 18844 1 82 . NH2 . 18844 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 . MET 1 1 18844 1 . ALA 2 2 18844 1 . LEU 3 3 18844 1 . PRO 4 4 18844 1 . ILE 5 5 18844 1 . ILE 6 6 18844 1 . VAL 7 7 18844 1 . LYS 8 8 18844 1 . TRP 9 9 18844 1 . GLY 10 10 18844 1 . GLY 11 11 18844 1 . GLN 12 12 18844 1 . GLU 13 13 18844 1 . TYR 14 14 18844 1 . SER 15 15 18844 1 . VAL 16 16 18844 1 . THR 17 17 18844 1 . THR 18 18 18844 1 . LEU 19 19 18844 1 . SER 20 20 18844 1 . GLU 21 21 18844 1 . ASP 22 22 18844 1 . ASP 23 23 18844 1 . THR 24 24 18844 1 . VAL 25 25 18844 1 . LEU 26 26 18844 1 . ASP 27 27 18844 1 . LEU 28 28 18844 1 . LYS 29 29 18844 1 . GLN 30 30 18844 1 . PHE 31 31 18844 1 . LEU 32 32 18844 1 . LYS 33 33 18844 1 . THR 34 34 18844 1 . LEU 35 35 18844 1 . THR 36 36 18844 1 . GLY 37 37 18844 1 . VAL 38 38 18844 1 . LEU 39 39 18844 1 . PRO 40 40 18844 1 . GLU 41 41 18844 1 . ARG 42 42 18844 1 . GLN 43 43 18844 1 . LYS 44 44 18844 1 . LEU 45 45 18844 1 . LEU 46 46 18844 1 . GLY 47 47 18844 1 . LEU 48 48 18844 1 . LYS 49 49 18844 1 . VAL 50 50 18844 1 . LYS 51 51 18844 1 . GLY 52 52 18844 1 . LYS 53 53 18844 1 . PRO 54 54 18844 1 . ALA 55 55 18844 1 . GLU 56 56 18844 1 . ASN 57 57 18844 1 . ASP 58 58 18844 1 . VAL 59 59 18844 1 . LYS 60 60 18844 1 . LEU 61 61 18844 1 . GLY 62 62 18844 1 . ALA 63 63 18844 1 . LEU 64 64 18844 1 . LYS 65 65 18844 1 . LEU 66 66 18844 1 . LYS 67 67 18844 1 . PRO 68 68 18844 1 . ASN 69 69 18844 1 . THR 70 70 18844 1 . LYS 71 71 18844 1 . ILE 72 72 18844 1 . MET 73 73 18844 1 . MET 74 74 18844 1 . MET 75 75 18844 1 . GLY 76 76 18844 1 . THR 77 77 18844 1 . ARG 78 78 18844 1 . GLU 79 79 18844 1 . GLU 80 80 18844 1 . SER 81 81 18844 1 . NH2 82 82 18844 1 stop_ save_ save_PL _Entity.Sf_category entity _Entity.Sf_framecode PL _Entity.Entry_ID 18844 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PL _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . save_ save_entity_LL5 _Entity.Sf_category entity _Entity.Sf_framecode entity_LL5 _Entity.Entry_ID 18844 _Entity.ID 3 _Entity.BMRB_code LL5 _Entity.Name entity_LL5 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID LL5 _Entity.Nonpolymer_comp_label $chem_comp_LL5 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 334.436 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one BMRB 18844 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one BMRB 18844 3 LL5 'Three letter code' 18844 3 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 1 LL5 $chem_comp_LL5 18844 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 LL5 C14 18844 3 2 1 LL5 C19 18844 3 3 1 LL5 C2 18844 3 4 1 LL5 C20 18844 3 5 1 LL5 C21 18844 3 6 1 LL5 C22 18844 3 7 1 LL5 C24 18844 3 8 1 LL5 C27 18844 3 9 1 LL5 C29 18844 3 10 1 LL5 C3 18844 3 11 1 LL5 C30 18844 3 12 1 LL5 C31 18844 3 13 1 LL5 C4 18844 3 14 1 LL5 C5 18844 3 15 1 LL5 C6 18844 3 16 1 LL5 C7 18844 3 17 1 LL5 H19 18844 3 18 1 LL5 H2 18844 3 19 1 LL5 H20 18844 3 20 1 LL5 H21 18844 3 21 1 LL5 H21A 18844 3 22 1 LL5 H21B 18844 3 23 1 LL5 H22 18844 3 24 1 LL5 H22A 18844 3 25 1 LL5 H22B 18844 3 26 1 LL5 H29 18844 3 27 1 LL5 H2A 18844 3 28 1 LL5 H3 18844 3 29 1 LL5 H30 18844 3 30 1 LL5 H31 18844 3 31 1 LL5 H3A 18844 3 32 1 LL5 H4 18844 3 33 1 LL5 H5 18844 3 34 1 LL5 H5A 18844 3 35 1 LL5 H6 18844 3 36 1 LL5 H6A 18844 3 37 1 LL5 HN33 18844 3 38 1 LL5 HN3A 18844 3 39 1 LL5 N1 18844 3 40 1 LL5 N23 18844 3 41 1 LL5 N25 18844 3 42 1 LL5 N33 18844 3 43 1 LL5 O26 18844 3 44 1 LL5 O32 18844 3 45 1 LL5 S28 18844 3 stop_ save_ save_ORI _Entity.Sf_category entity _Entity.Sf_framecode ORI _Entity.Entry_ID 18844 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name ORI _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 18844 _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 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 18844 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 18844 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pGEX 4T-1' . . . . . . 18844 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PL _Chem_comp.Entry_ID 18844 _Chem_comp.ID PL _Chem_comp.Provenance . _Chem_comp.Name . _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code PL _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 . _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ save_chem_comp_LL5 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LL5 _Chem_comp.Entry_ID 18844 _Chem_comp.ID LL5 _Chem_comp.Provenance PDB _Chem_comp.Name (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code LL5 _Chem_comp.PDB_code LL5 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LL5 _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C16H22N4O2S/c1-10(2)13(17)16(21)20-7-5-11(6-8-20)15-18-14(19-22-15)12-4-3-9-23-12/h3-4,9-11,13H,5-8,17H2,1-2H3/t13-/m0/s1 _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 . _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 yes _Chem_comp.Formula 'C16 H22 N4 O2 S' _Chem_comp.Formula_weight 334.436 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3Q0W _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 CC(C)C(C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N SMILES 'OpenEye OEToolkits' 1.7.0 18844 LL5 CC(C)[C@@H](C(=O)N1CCC(CC1)c2nc(no2)c3cccs3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 18844 LL5 CC(C)[C@H](N)C(=O)N1CC[C@H](CC1)c2onc(n2)c3sccc3 SMILES_CANONICAL CACTVS 3.370 18844 LL5 CC(C)[CH](N)C(=O)N1CC[CH](CC1)c2onc(n2)c3sccc3 SMILES CACTVS 3.370 18844 LL5 InChI=1S/C16H22N4O2S/c1-10(2)13(17)16(21)20-7-5-11(6-8-20)15-18-14(19-22-15)12-4-3-9-23-12/h3-4,9-11,13H,5-8,17H2,1-2H3/t13-/m0/s1 InChI InChI 1.03 18844 LL5 O=C(N3CCC(c1onc(n1)c2sccc2)CC3)C(N)C(C)C SMILES ACDLabs 12.01 18844 LL5 XUGKZTMKTMWUPY-ZDUSSCGKSA-N InChIKey InChI 1.03 18844 LL5 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 (2S)-2-amino-3-methyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one 'SYSTEMATIC NAME' ACDLabs 12.01 18844 LL5 (2S)-2-azanyl-3-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 18844 LL5 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 C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 37.123 . 61.689 . 11.818 . -4.798 -2.170 -0.219 1 . 18844 LL5 C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 37.656 . 60.493 . 12.576 . -5.755 -1.036 0.155 2 . 18844 LL5 C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 38.823 . 60.761 . 13.575 . -6.718 -1.519 1.242 3 . 18844 LL5 C19 C19 C19 C19 . C . . S 0 . . . 1 no no . . . . 36.486 . 59.759 . 13.301 . -4.953 0.157 0.678 4 . 18844 LL5 N33 N33 N33 N33 . N . . N 0 . . . 1 no no . . . . 36.890 . 58.319 . 13.254 . -5.875 1.195 1.157 5 . 18844 LL5 C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 35.177 . 59.969 . 12.515 . -4.101 0.715 -0.433 6 . 18844 LL5 O32 O32 O32 O32 . O . . N 0 . . . 1 no no . . . . 34.854 . 59.272 . 11.529 . -4.507 1.643 -1.100 7 . 18844 LL5 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 34.306 . 60.894 . 12.856 . -2.889 0.184 -0.686 8 . 18844 LL5 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 34.536 . 61.889 . 13.937 . -2.082 0.663 -1.816 9 . 18844 LL5 C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 34.750 . 63.227 . 13.202 . -0.696 1.063 -1.298 10 . 18844 LL5 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 33.094 . 61.142 . 12.042 . -2.346 -0.882 0.168 11 . 18844 LL5 C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 33.180 . 62.540 . 11.385 . -0.958 -0.462 0.659 12 . 18844 LL5 C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 33.474 . 63.619 . 12.487 . -0.080 -0.116 -0.540 13 . 18844 LL5 C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 33.648 . 64.966 . 11.807 . 1.297 0.266 -0.062 14 . 18844 LL5 N23 N23 N23 N23 . N . . N 0 . . . 1 yes no . . . . 33.288 . 66.072 . 12.334 . 2.421 -0.330 -0.373 15 . 18844 LL5 O26 O26 O26 O26 . O . . N 0 . . . 1 yes no . . . . 34.194 . 65.137 . 10.621 . 1.601 1.279 0.756 16 . 18844 LL5 N25 N25 N25 N25 . N . . N 0 . . . 1 yes no . . . . 34.202 . 66.600 . 10.421 . 2.798 1.316 0.946 17 . 18844 LL5 C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . 33.582 . 67.079 . 11.476 . 3.388 0.352 0.284 18 . 18844 LL5 C27 C27 C27 C27 . C . . N 0 . . . 1 yes no . . . . 33.353 . 68.399 . 11.714 . 4.837 0.064 0.258 19 . 18844 LL5 C31 C31 C31 C31 . C . . N 0 . . . 1 yes no . . . . 33.060 . 68.968 . 12.862 . 5.781 0.760 0.922 20 . 18844 LL5 C30 C30 C30 C30 . C . . N 0 . . . 1 yes no . . . . 33.007 . 70.337 . 12.688 . 7.069 0.302 0.743 21 . 18844 LL5 C29 C29 C29 C29 . C . . N 0 . . . 1 yes no . . . . 33.225 . 70.903 . 11.454 . 7.185 -0.762 -0.059 22 . 18844 LL5 S28 S28 S28 S28 . S . . N 0 . . . 1 yes no . . . . 33.550 . 69.588 . 10.497 . 5.596 -1.246 -0.637 23 . 18844 LL5 H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 37.953 . 62.201 . 11.310 . -4.175 -2.418 0.640 24 . 18844 LL5 H22A H22A H22A H22A . H . . N 0 . . . 0 no no . . . . 36.388 . 61.352 . 11.072 . -5.373 -3.047 -0.516 25 . 18844 LL5 H22B H22B H22B H22B . H . . N 0 . . . 0 no no . . . . 36.640 . 62.383 . 12.521 . -4.165 -1.852 -1.048 26 . 18844 LL5 H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 38.111 . 59.861 . 11.799 . -6.323 -0.734 -0.725 27 . 18844 LL5 H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . 39.117 . 59.817 . 14.058 . -6.150 -1.821 2.122 28 . 18844 LL5 H21A H21A H21A H21A . H . . N 0 . . . 0 no no . . . . 39.683 . 61.177 . 13.030 . -7.399 -0.711 1.508 29 . 18844 LL5 H21B H21B H21B H21B . H . . N 0 . . . 0 no no . . . . 38.492 . 61.477 . 14.341 . -7.289 -2.369 0.869 30 . 18844 LL5 H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 36.312 . 60.121 . 14.325 . -4.312 -0.168 1.498 31 . 18844 LL5 HN33 HN33 HN33 HN33 . H . . N 0 . . . 0 no no . . . . 36.191 . 57.761 . 13.702 . -5.369 1.966 1.567 32 . 18844 LL5 HN3A HN3A HN3A HN3A . H . . N 0 . . . 0 no no . . . . 36.986 . 58.031 . 12.301 . -6.479 1.512 0.415 33 . 18844 LL5 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 33.671 . 61.944 . 14.614 . -1.980 -0.131 -2.555 34 . 18844 LL5 H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 35.418 . 61.623 . 14.538 . -2.567 1.526 -2.271 35 . 18844 LL5 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 35.017 . 64.007 . 13.930 . -0.056 1.329 -2.139 36 . 18844 LL5 H3A H3A H3A H3A . H . . N 0 . . . 1 no no . . . . 35.562 . 63.117 . 12.469 . -0.791 1.917 -0.628 37 . 18844 LL5 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 33.018 . 60.375 . 11.258 . -3.005 -1.036 1.023 38 . 18844 LL5 H6A H6A H6A H6A . H . . N 0 . . . 1 no no . . . . 32.205 . 61.097 . 12.689 . -2.269 -1.806 -0.405 39 . 18844 LL5 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 33.990 . 62.546 . 10.641 . -1.049 0.410 1.308 40 . 18844 LL5 H5A H5A H5A H5A . H . . N 0 . . . 1 no no . . . . 32.225 . 62.772 . 10.890 . -0.504 -1.283 1.214 41 . 18844 LL5 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 32.650 . 63.682 . 13.212 . -0.009 -0.981 -1.200 42 . 18844 LL5 H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 32.888 . 68.448 . 13.793 . 5.548 1.611 1.545 43 . 18844 LL5 H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 32.791 . 70.973 . 13.534 . 7.921 0.767 1.216 44 . 18844 LL5 H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 33.193 . 71.946 . 11.176 . 8.114 -1.252 -0.311 45 . 18844 LL5 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 C22 C20 no N 1 . 18844 LL5 2 . SING C22 H22 no N 2 . 18844 LL5 3 . SING C22 H22A no N 3 . 18844 LL5 4 . SING C22 H22B no N 4 . 18844 LL5 5 . SING C20 C19 no N 5 . 18844 LL5 6 . SING C20 C21 no N 6 . 18844 LL5 7 . SING C20 H20 no N 7 . 18844 LL5 8 . SING C21 H21 no N 8 . 18844 LL5 9 . SING C21 H21A no N 9 . 18844 LL5 10 . SING C21 H21B no N 10 . 18844 LL5 11 . SING C7 C19 no N 11 . 18844 LL5 12 . SING N33 C19 no N 12 . 18844 LL5 13 . SING C19 H19 no N 13 . 18844 LL5 14 . SING N33 HN33 no N 14 . 18844 LL5 15 . SING N33 HN3A no N 15 . 18844 LL5 16 . DOUB O32 C7 no N 16 . 18844 LL5 17 . SING C7 N1 no N 17 . 18844 LL5 18 . SING C6 N1 no N 18 . 18844 LL5 19 . SING N1 C2 no N 19 . 18844 LL5 20 . SING C3 C2 no N 20 . 18844 LL5 21 . SING C2 H2 no N 21 . 18844 LL5 22 . SING C2 H2A no N 22 . 18844 LL5 23 . SING C4 C3 no N 23 . 18844 LL5 24 . SING C3 H3 no N 24 . 18844 LL5 25 . SING C3 H3A no N 25 . 18844 LL5 26 . SING C5 C6 no N 26 . 18844 LL5 27 . SING C6 H6 no N 27 . 18844 LL5 28 . SING C6 H6A no N 28 . 18844 LL5 29 . SING C5 C4 no N 29 . 18844 LL5 30 . SING C5 H5 no N 30 . 18844 LL5 31 . SING C5 H5A no N 31 . 18844 LL5 32 . SING C14 C4 no N 32 . 18844 LL5 33 . SING C4 H4 no N 33 . 18844 LL5 34 . SING O26 C14 yes N 34 . 18844 LL5 35 . DOUB C14 N23 yes N 35 . 18844 LL5 36 . SING C24 N23 yes N 36 . 18844 LL5 37 . SING N25 O26 yes N 37 . 18844 LL5 38 . DOUB N25 C24 yes N 38 . 18844 LL5 39 . SING C24 C27 yes N 39 . 18844 LL5 40 . SING S28 C27 yes N 40 . 18844 LL5 41 . DOUB C27 C31 yes N 41 . 18844 LL5 42 . SING C30 C31 yes N 42 . 18844 LL5 43 . SING C31 H31 no N 43 . 18844 LL5 44 . DOUB C29 C30 yes N 44 . 18844 LL5 45 . SING C30 H30 no N 45 . 18844 LL5 46 . SING S28 C29 yes N 46 . 18844 LL5 47 . SING C29 H29 no N 47 . 18844 LL5 stop_ save_ save_chem_comp_ORI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORI _Chem_comp.Entry_ID 18844 _Chem_comp.ID ORI _Chem_comp.Provenance . _Chem_comp.Name . _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code ORI _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 . _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18844 _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 entity_1 [U-15N] . . 1 $entity_1 . . 0.6 . . mM . . . . 18844 1 2 entity_1 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 18844 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 18844 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 . pH 18844 1 pressure 1 . atm 18844 1 temperature 298 . K 18844 1 stop_ save_ ############################ # Computer software used # ############################ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18844 _Software.ID 1 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18844 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18844 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18844 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18844 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18844 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18844 _Software.ID 3 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18844 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18844 3 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 18844 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18844 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 18844 _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 Bruker DRX . 500 . . . 18844 1 2 spectrometer_2 Bruker Avance . 900 . . . 18844 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 18844 _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 . . . . . . . . . . . . . . . . . . . . . 18844 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18844 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18844 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18844 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18844 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18844 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18844 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18844 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18844 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 18844 _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 . . . . . . . . . 18844 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18844 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18844 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 18844 _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' . . . 18844 1 2 '3D HNCA' . . . 18844 1 3 '3D HNCACB' . . . 18844 1 4 '3D HNCO' . . . 18844 1 5 '3D CBCA(CO)NH' . . . 18844 1 6 '3D HCCH-TOCSY' . . . 18844 1 7 '3D 1H-15N NOESY' . . . 18844 1 8 '3D 1H-13C NOESY' . . . 18844 1 9 '3D HBHA(CO)NH' . . . 18844 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 MET HA H 1 4.412 0.003 . . . . . A 1 MET HA . 18844 1 2 . 1 1 1 1 MET HB2 H 1 1.930 0.016 . . . . . A 1 MET HB2 . 18844 1 3 . 1 1 1 1 MET HB3 H 1 1.930 0.016 . . . . . A 1 MET HB3 . 18844 1 4 . 1 1 1 1 MET H H 1 8.962 0.002 . . . . . A 1 MET H1 . 18844 1 5 . 1 1 1 1 MET CA C 13 55.355 0.007 . . . . . A 1 MET CA . 18844 1 6 . 1 1 1 1 MET CB C 13 33.581 0.052 . . . . . A 1 MET CB . 18844 1 7 . 1 1 1 1 MET N N 15 120.525 0.046 . . . . . A 1 MET N . 18844 1 8 . 1 1 2 2 ALA H H 1 8.410 0.002 . . . . . A 2 ALA H . 18844 1 9 . 1 1 2 2 ALA HA H 1 4.033 0.005 . . . . . A 2 ALA HA . 18844 1 10 . 1 1 2 2 ALA HB1 H 1 1.202 0.004 . . . . . A 2 ALA HB1 . 18844 1 11 . 1 1 2 2 ALA HB2 H 1 1.202 0.004 . . . . . A 2 ALA HB2 . 18844 1 12 . 1 1 2 2 ALA HB3 H 1 1.202 0.004 . . . . . A 2 ALA HB3 . 18844 1 13 . 1 1 2 2 ALA CA C 13 53.215 0.026 . . . . . A 2 ALA CA . 18844 1 14 . 1 1 2 2 ALA CB C 13 19.376 0.023 . . . . . A 2 ALA CB . 18844 1 15 . 1 1 2 2 ALA N N 15 126.014 0.052 . . . . . A 2 ALA N . 18844 1 16 . 1 1 3 3 LEU H H 1 8.271 0.003 . . . . . A 3 LEU H . 18844 1 17 . 1 1 3 3 LEU HA H 1 4.646 0.004 . . . . . A 3 LEU HA . 18844 1 18 . 1 1 3 3 LEU HB2 H 1 1.430 0.009 . . . . . A 3 LEU HB2 . 18844 1 19 . 1 1 3 3 LEU HB3 H 1 1.048 0.093 . . . . . A 3 LEU HB3 . 18844 1 20 . 1 1 3 3 LEU HG H 1 1.395 0.005 . . . . . A 3 LEU HG . 18844 1 21 . 1 1 3 3 LEU HD11 H 1 0.622 0.003 . . . . . A 3 LEU HD11 . 18844 1 22 . 1 1 3 3 LEU HD12 H 1 0.622 0.003 . . . . . A 3 LEU HD12 . 18844 1 23 . 1 1 3 3 LEU HD13 H 1 0.622 0.003 . . . . . A 3 LEU HD13 . 18844 1 24 . 1 1 3 3 LEU CA C 13 51.817 0.032 . . . . . A 3 LEU CA . 18844 1 25 . 1 1 3 3 LEU CB C 13 43.557 0.032 . . . . . A 3 LEU CB . 18844 1 26 . 1 1 3 3 LEU CG C 13 27.410 0.001 . . . . . A 3 LEU CG . 18844 1 27 . 1 1 3 3 LEU CD1 C 13 25.969 0.028 . . . . . A 3 LEU CD1 . 18844 1 28 . 1 1 3 3 LEU N N 15 123.255 0.040 . . . . . A 3 LEU N . 18844 1 29 . 1 1 4 4 PRO HA H 1 4.606 0.003 . . . . . A 4 PRO HA . 18844 1 30 . 1 1 4 4 PRO HB2 H 1 1.886 0.002 . . . . . A 4 PRO HB2 . 18844 1 31 . 1 1 4 4 PRO HB3 H 1 2.021 0.006 . . . . . A 4 PRO HB3 . 18844 1 32 . 1 1 4 4 PRO HG2 H 1 2.000 0.003 . . . . . A 4 PRO HG2 . 18844 1 33 . 1 1 4 4 PRO HG3 H 1 1.902 0.004 . . . . . A 4 PRO HG3 . 18844 1 34 . 1 1 4 4 PRO HD2 H 1 3.516 0.006 . . . . . A 4 PRO HD2 . 18844 1 35 . 1 1 4 4 PRO HD3 H 1 3.516 0.006 . . . . . A 4 PRO HD3 . 18844 1 36 . 1 1 4 4 PRO CA C 13 63.240 0.022 . . . . . A 4 PRO CA . 18844 1 37 . 1 1 4 4 PRO CB C 13 32.070 0.081 . . . . . A 4 PRO CB . 18844 1 38 . 1 1 4 4 PRO CG C 13 28.149 0.002 . . . . . A 4 PRO CG . 18844 1 39 . 1 1 4 4 PRO CD C 13 50.521 0.001 . . . . . A 4 PRO CD . 18844 1 40 . 1 1 5 5 ILE H H 1 8.317 0.005 . . . . . A 5 ILE H . 18844 1 41 . 1 1 5 5 ILE HA H 1 4.359 0.005 . . . . . A 5 ILE HA . 18844 1 42 . 1 1 5 5 ILE HB H 1 1.555 0.006 . . . . . A 5 ILE HB . 18844 1 43 . 1 1 5 5 ILE HG12 H 1 1.507 0.004 . . . . . A 5 ILE HG12 . 18844 1 44 . 1 1 5 5 ILE HG13 H 1 0.878 0.004 . . . . . A 5 ILE HG13 . 18844 1 45 . 1 1 5 5 ILE HG21 H 1 0.729 0.005 . . . . . A 5 ILE HG21 . 18844 1 46 . 1 1 5 5 ILE HG22 H 1 0.729 0.005 . . . . . A 5 ILE HG22 . 18844 1 47 . 1 1 5 5 ILE HG23 H 1 0.729 0.005 . . . . . A 5 ILE HG23 . 18844 1 48 . 1 1 5 5 ILE HD11 H 1 0.605 0.007 . . . . . A 5 ILE HD11 . 18844 1 49 . 1 1 5 5 ILE HD12 H 1 0.605 0.007 . . . . . A 5 ILE HD12 . 18844 1 50 . 1 1 5 5 ILE HD13 H 1 0.605 0.007 . . . . . A 5 ILE HD13 . 18844 1 51 . 1 1 5 5 ILE CA C 13 60.833 0.030 . . . . . A 5 ILE CA . 18844 1 52 . 1 1 5 5 ILE CB C 13 43.943 0.098 . . . . . A 5 ILE CB . 18844 1 53 . 1 1 5 5 ILE CG1 C 13 27.203 0.031 . . . . . A 5 ILE CG1 . 18844 1 54 . 1 1 5 5 ILE CG2 C 13 18.205 0.015 . . . . . A 5 ILE CG2 . 18844 1 55 . 1 1 5 5 ILE CD1 C 13 14.599 0.010 . . . . . A 5 ILE CD1 . 18844 1 56 . 1 1 5 5 ILE N N 15 122.161 0.029 . . . . . A 5 ILE N . 18844 1 57 . 1 1 6 6 ILE H H 1 8.408 0.006 . . . . . A 6 ILE H . 18844 1 58 . 1 1 6 6 ILE HA H 1 4.921 0.004 . . . . . A 6 ILE HA . 18844 1 59 . 1 1 6 6 ILE HB H 1 1.545 0.006 . . . . . A 6 ILE HB . 18844 1 60 . 1 1 6 6 ILE HG12 H 1 1.350 0.005 . . . . . A 6 ILE HG12 . 18844 1 61 . 1 1 6 6 ILE HG13 H 1 0.976 0.006 . . . . . A 6 ILE HG13 . 18844 1 62 . 1 1 6 6 ILE HG21 H 1 0.690 0.008 . . . . . A 6 ILE HG21 . 18844 1 63 . 1 1 6 6 ILE HG22 H 1 0.690 0.008 . . . . . A 6 ILE HG22 . 18844 1 64 . 1 1 6 6 ILE HG23 H 1 0.690 0.008 . . . . . A 6 ILE HG23 . 18844 1 65 . 1 1 6 6 ILE HD11 H 1 0.689 0.006 . . . . . A 6 ILE HD11 . 18844 1 66 . 1 1 6 6 ILE HD12 H 1 0.689 0.006 . . . . . A 6 ILE HD12 . 18844 1 67 . 1 1 6 6 ILE HD13 H 1 0.689 0.006 . . . . . A 6 ILE HD13 . 18844 1 68 . 1 1 6 6 ILE CA C 13 59.865 0.074 . . . . . A 6 ILE CA . 18844 1 69 . 1 1 6 6 ILE CB C 13 40.264 0.053 . . . . . A 6 ILE CB . 18844 1 70 . 1 1 6 6 ILE CG1 C 13 28.159 0.030 . . . . . A 6 ILE CG1 . 18844 1 71 . 1 1 6 6 ILE CG2 C 13 18.042 0.023 . . . . . A 6 ILE CG2 . 18844 1 72 . 1 1 6 6 ILE CD1 C 13 13.314 0.015 . . . . . A 6 ILE CD1 . 18844 1 73 . 1 1 6 6 ILE N N 15 125.649 0.071 . . . . . A 6 ILE N . 18844 1 74 . 1 1 7 7 VAL H H 1 9.155 0.005 . . . . . A 7 VAL H . 18844 1 75 . 1 1 7 7 VAL HA H 1 4.930 0.006 . . . . . A 7 VAL HA . 18844 1 76 . 1 1 7 7 VAL HB H 1 1.861 0.006 . . . . . A 7 VAL HB . 18844 1 77 . 1 1 7 7 VAL HG11 H 1 0.840 0.002 . . . . . A 7 VAL HG11 . 18844 1 78 . 1 1 7 7 VAL HG12 H 1 0.840 0.002 . . . . . A 7 VAL HG12 . 18844 1 79 . 1 1 7 7 VAL HG13 H 1 0.840 0.002 . . . . . A 7 VAL HG13 . 18844 1 80 . 1 1 7 7 VAL CA C 13 60.363 0.065 . . . . . A 7 VAL CA . 18844 1 81 . 1 1 7 7 VAL CB C 13 34.759 0.047 . . . . . A 7 VAL CB . 18844 1 82 . 1 1 7 7 VAL CG1 C 13 21.786 0.015 . . . . . A 7 VAL CG1 . 18844 1 83 . 1 1 7 7 VAL N N 15 125.741 0.049 . . . . . A 7 VAL N . 18844 1 84 . 1 1 8 8 LYS H H 1 9.174 0.003 . . . . . A 8 LYS H . 18844 1 85 . 1 1 8 8 LYS HA H 1 5.232 0.006 . . . . . A 8 LYS HA . 18844 1 86 . 1 1 8 8 LYS HB2 H 1 2.006 0.007 . . . . . A 8 LYS HB2 . 18844 1 87 . 1 1 8 8 LYS HB3 H 1 1.553 0.007 . . . . . A 8 LYS HB3 . 18844 1 88 . 1 1 8 8 LYS HG2 H 1 1.331 0.003 . . . . . A 8 LYS HG2 . 18844 1 89 . 1 1 8 8 LYS HG3 H 1 1.286 0.003 . . . . . A 8 LYS HG3 . 18844 1 90 . 1 1 8 8 LYS HD2 H 1 1.582 0.005 . . . . . A 8 LYS HD2 . 18844 1 91 . 1 1 8 8 LYS HD3 H 1 1.582 0.005 . . . . . A 8 LYS HD3 . 18844 1 92 . 1 1 8 8 LYS HE2 H 1 2.856 0.006 . . . . . A 8 LYS HE2 . 18844 1 93 . 1 1 8 8 LYS HE3 H 1 2.784 0.003 . . . . . A 8 LYS HE3 . 18844 1 94 . 1 1 8 8 LYS CA C 13 55.275 0.014 . . . . . A 8 LYS CA . 18844 1 95 . 1 1 8 8 LYS CB C 13 34.935 0.035 . . . . . A 8 LYS CB . 18844 1 96 . 1 1 8 8 LYS CG C 13 25.461 0.019 . . . . . A 8 LYS CG . 18844 1 97 . 1 1 8 8 LYS CD C 13 29.787 0.015 . . . . . A 8 LYS CD . 18844 1 98 . 1 1 8 8 LYS N N 15 128.098 0.027 . . . . . A 8 LYS N . 18844 1 99 . 1 1 9 9 TRP H H 1 8.844 0.006 . . . . . A 9 TRP H . 18844 1 100 . 1 1 9 9 TRP HA H 1 5.185 0.002 . . . . . A 9 TRP HA . 18844 1 101 . 1 1 9 9 TRP HB2 H 1 3.237 0.002 . . . . . A 9 TRP HB2 . 18844 1 102 . 1 1 9 9 TRP HB3 H 1 3.116 0.002 . . . . . A 9 TRP HB3 . 18844 1 103 . 1 1 9 9 TRP HD1 H 1 6.949 0.009 . . . . . A 9 TRP HD1 . 18844 1 104 . 1 1 9 9 TRP HE1 H 1 10.238 0.000 . . . . . A 9 TRP HE1 . 18844 1 105 . 1 1 9 9 TRP HE3 H 1 7.605 0.002 . . . . . A 9 TRP HE3 . 18844 1 106 . 1 1 9 9 TRP HZ2 H 1 7.662 0.004 . . . . . A 9 TRP HZ2 . 18844 1 107 . 1 1 9 9 TRP CA C 13 57.734 0.040 . . . . . A 9 TRP CA . 18844 1 108 . 1 1 9 9 TRP CB C 13 31.561 0.048 . . . . . A 9 TRP CB . 18844 1 109 . 1 1 9 9 TRP N N 15 125.952 0.081 . . . . . A 9 TRP N . 18844 1 110 . 1 1 9 9 TRP NE1 N 15 128.679 0.000 . . . . . A 9 TRP NE1 . 18844 1 111 . 1 1 10 10 GLY H H 1 8.683 0.005 . . . . . A 10 GLY H . 18844 1 112 . 1 1 10 10 GLY HA2 H 1 3.309 0.004 . . . . . A 10 GLY HA2 . 18844 1 113 . 1 1 10 10 GLY HA3 H 1 3.132 0.002 . . . . . A 10 GLY HA3 . 18844 1 114 . 1 1 10 10 GLY CA C 13 47.101 0.050 . . . . . A 10 GLY CA . 18844 1 115 . 1 1 10 10 GLY N N 15 117.044 0.042 . . . . . A 10 GLY N . 18844 1 116 . 1 1 11 11 GLY H H 1 8.600 0.005 . . . . . A 11 GLY H . 18844 1 117 . 1 1 11 11 GLY HA2 H 1 3.863 0.007 . . . . . A 11 GLY HA2 . 18844 1 118 . 1 1 11 11 GLY HA3 H 1 3.749 0.002 . . . . . A 11 GLY HA3 . 18844 1 119 . 1 1 11 11 GLY CA C 13 45.460 0.030 . . . . . A 11 GLY CA . 18844 1 120 . 1 1 11 11 GLY N N 15 109.364 0.048 . . . . . A 11 GLY N . 18844 1 121 . 1 1 12 12 GLN H H 1 7.865 0.002 . . . . . A 12 GLN H . 18844 1 122 . 1 1 12 12 GLN HA H 1 4.483 0.007 . . . . . A 12 GLN HA . 18844 1 123 . 1 1 12 12 GLN HB2 H 1 2.124 0.005 . . . . . A 12 GLN HB2 . 18844 1 124 . 1 1 12 12 GLN HB3 H 1 1.808 0.005 . . . . . A 12 GLN HB3 . 18844 1 125 . 1 1 12 12 GLN HG2 H 1 2.047 0.002 . . . . . A 12 GLN HG2 . 18844 1 126 . 1 1 12 12 GLN HG3 H 1 2.047 0.002 . . . . . A 12 GLN HG3 . 18844 1 127 . 1 1 12 12 GLN CA C 13 54.502 0.041 . . . . . A 12 GLN CA . 18844 1 128 . 1 1 12 12 GLN CB C 13 32.178 0.033 . . . . . A 12 GLN CB . 18844 1 129 . 1 1 12 12 GLN CG C 13 32.510 0.003 . . . . . A 12 GLN CG . 18844 1 130 . 1 1 12 12 GLN N N 15 119.388 0.023 . . . . . A 12 GLN N . 18844 1 131 . 1 1 13 13 GLU H H 1 8.172 0.002 . . . . . A 13 GLU H . 18844 1 132 . 1 1 13 13 GLU HA H 1 4.880 0.003 . . . . . A 13 GLU HA . 18844 1 133 . 1 1 13 13 GLU HB2 H 1 1.648 0.014 . . . . . A 13 GLU HB2 . 18844 1 134 . 1 1 13 13 GLU HB3 H 1 1.648 0.014 . . . . . A 13 GLU HB3 . 18844 1 135 . 1 1 13 13 GLU HG2 H 1 2.118 0.003 . . . . . A 13 GLU HG2 . 18844 1 136 . 1 1 13 13 GLU HG3 H 1 1.801 0.006 . . . . . A 13 GLU HG3 . 18844 1 137 . 1 1 13 13 GLU CA C 13 55.655 0.026 . . . . . A 13 GLU CA . 18844 1 138 . 1 1 13 13 GLU CB C 13 32.306 0.073 . . . . . A 13 GLU CB . 18844 1 139 . 1 1 13 13 GLU CG C 13 37.597 0.020 . . . . . A 13 GLU CG . 18844 1 140 . 1 1 13 13 GLU N N 15 119.756 0.053 . . . . . A 13 GLU N . 18844 1 141 . 1 1 14 14 TYR H H 1 9.381 0.006 . . . . . A 14 TYR H . 18844 1 142 . 1 1 14 14 TYR HA H 1 4.601 0.005 . . . . . A 14 TYR HA . 18844 1 143 . 1 1 14 14 TYR HB2 H 1 2.791 0.007 . . . . . A 14 TYR HB2 . 18844 1 144 . 1 1 14 14 TYR HB3 H 1 2.680 0.028 . . . . . A 14 TYR HB3 . 18844 1 145 . 1 1 14 14 TYR HD1 H 1 7.111 0.000 . . . . . A 14 TYR HD1 . 18844 1 146 . 1 1 14 14 TYR HE1 H 1 6.955 0.002 . . . . . A 14 TYR HE1 . 18844 1 147 . 1 1 14 14 TYR CA C 13 57.246 0.049 . . . . . A 14 TYR CA . 18844 1 148 . 1 1 14 14 TYR CB C 13 40.544 0.050 . . . . . A 14 TYR CB . 18844 1 149 . 1 1 14 14 TYR N N 15 122.812 0.030 . . . . . A 14 TYR N . 18844 1 150 . 1 1 15 15 SER H H 1 8.802 0.004 . . . . . A 15 SER H . 18844 1 151 . 1 1 15 15 SER HA H 1 4.747 0.006 . . . . . A 15 SER HA . 18844 1 152 . 1 1 15 15 SER HB2 H 1 3.714 0.004 . . . . . A 15 SER HB2 . 18844 1 153 . 1 1 15 15 SER HB3 H 1 3.714 0.004 . . . . . A 15 SER HB3 . 18844 1 154 . 1 1 15 15 SER CA C 13 58.099 0.071 . . . . . A 15 SER CA . 18844 1 155 . 1 1 15 15 SER CB C 13 63.394 0.052 . . . . . A 15 SER CB . 18844 1 156 . 1 1 15 15 SER N N 15 118.339 0.042 . . . . . A 15 SER N . 18844 1 157 . 1 1 16 16 VAL H H 1 9.005 0.004 . . . . . A 16 VAL H . 18844 1 158 . 1 1 16 16 VAL HA H 1 4.205 0.005 . . . . . A 16 VAL HA . 18844 1 159 . 1 1 16 16 VAL HB H 1 2.022 0.006 . . . . . A 16 VAL HB . 18844 1 160 . 1 1 16 16 VAL HG11 H 1 0.737 0.006 . . . . . A 16 VAL HG11 . 18844 1 161 . 1 1 16 16 VAL HG12 H 1 0.737 0.006 . . . . . A 16 VAL HG12 . 18844 1 162 . 1 1 16 16 VAL HG13 H 1 0.737 0.006 . . . . . A 16 VAL HG13 . 18844 1 163 . 1 1 16 16 VAL HG21 H 1 0.465 0.006 . . . . . A 16 VAL HG21 . 18844 1 164 . 1 1 16 16 VAL HG22 H 1 0.465 0.006 . . . . . A 16 VAL HG22 . 18844 1 165 . 1 1 16 16 VAL HG23 H 1 0.465 0.006 . . . . . A 16 VAL HG23 . 18844 1 166 . 1 1 16 16 VAL CA C 13 62.344 0.044 . . . . . A 16 VAL CA . 18844 1 167 . 1 1 16 16 VAL CB C 13 32.528 0.053 . . . . . A 16 VAL CB . 18844 1 168 . 1 1 16 16 VAL CG1 C 13 20.319 0.045 . . . . . A 16 VAL CG1 . 18844 1 169 . 1 1 16 16 VAL CG2 C 13 20.730 0.010 . . . . . A 16 VAL CG2 . 18844 1 170 . 1 1 16 16 VAL N N 15 128.611 0.028 . . . . . A 16 VAL N . 18844 1 171 . 1 1 17 17 THR H H 1 8.746 0.005 . . . . . A 17 THR H . 18844 1 172 . 1 1 17 17 THR HA H 1 4.533 0.010 . . . . . A 17 THR HA . 18844 1 173 . 1 1 17 17 THR HB H 1 4.389 0.007 . . . . . A 17 THR HB . 18844 1 174 . 1 1 17 17 THR HG21 H 1 1.016 0.004 . . . . . A 17 THR HG21 . 18844 1 175 . 1 1 17 17 THR HG22 H 1 1.016 0.004 . . . . . A 17 THR HG22 . 18844 1 176 . 1 1 17 17 THR HG23 H 1 1.016 0.004 . . . . . A 17 THR HG23 . 18844 1 177 . 1 1 17 17 THR CA C 13 62.331 0.047 . . . . . A 17 THR CA . 18844 1 178 . 1 1 17 17 THR CB C 13 70.040 0.073 . . . . . A 17 THR CB . 18844 1 179 . 1 1 17 17 THR CG2 C 13 21.863 0.004 . . . . . A 17 THR CG2 . 18844 1 180 . 1 1 17 17 THR N N 15 116.170 0.030 . . . . . A 17 THR N . 18844 1 181 . 1 1 18 18 THR H H 1 6.812 0.003 . . . . . A 18 THR H . 18844 1 182 . 1 1 18 18 THR HA H 1 4.173 0.003 . . . . . A 18 THR HA . 18844 1 183 . 1 1 18 18 THR HB H 1 4.270 0.003 . . . . . A 18 THR HB . 18844 1 184 . 1 1 18 18 THR HG21 H 1 1.012 0.003 . . . . . A 18 THR HG21 . 18844 1 185 . 1 1 18 18 THR HG22 H 1 1.012 0.003 . . . . . A 18 THR HG22 . 18844 1 186 . 1 1 18 18 THR HG23 H 1 1.012 0.003 . . . . . A 18 THR HG23 . 18844 1 187 . 1 1 18 18 THR CA C 13 61.772 0.063 . . . . . A 18 THR CA . 18844 1 188 . 1 1 18 18 THR CB C 13 69.121 0.048 . . . . . A 18 THR CB . 18844 1 189 . 1 1 18 18 THR CG2 C 13 22.475 0.012 . . . . . A 18 THR CG2 . 18844 1 190 . 1 1 18 18 THR N N 15 107.517 0.048 . . . . . A 18 THR N . 18844 1 191 . 1 1 19 19 LEU H H 1 8.388 0.002 . . . . . A 19 LEU H . 18844 1 192 . 1 1 19 19 LEU HA H 1 4.583 0.006 . . . . . A 19 LEU HA . 18844 1 193 . 1 1 19 19 LEU HB2 H 1 1.579 0.005 . . . . . A 19 LEU HB2 . 18844 1 194 . 1 1 19 19 LEU HB3 H 1 1.273 0.008 . . . . . A 19 LEU HB3 . 18844 1 195 . 1 1 19 19 LEU HG H 1 1.189 0.004 . . . . . A 19 LEU HG . 18844 1 196 . 1 1 19 19 LEU HD11 H 1 0.569 0.011 . . . . . A 19 LEU HD11 . 18844 1 197 . 1 1 19 19 LEU HD12 H 1 0.569 0.011 . . . . . A 19 LEU HD12 . 18844 1 198 . 1 1 19 19 LEU HD13 H 1 0.569 0.011 . . . . . A 19 LEU HD13 . 18844 1 199 . 1 1 19 19 LEU HD21 H 1 0.555 0.006 . . . . . A 19 LEU HD21 . 18844 1 200 . 1 1 19 19 LEU HD22 H 1 0.555 0.006 . . . . . A 19 LEU HD22 . 18844 1 201 . 1 1 19 19 LEU HD23 H 1 0.555 0.006 . . . . . A 19 LEU HD23 . 18844 1 202 . 1 1 19 19 LEU CA C 13 54.180 0.022 . . . . . A 19 LEU CA . 18844 1 203 . 1 1 19 19 LEU CB C 13 42.711 0.025 . . . . . A 19 LEU CB . 18844 1 204 . 1 1 19 19 LEU CG C 13 27.283 0.010 . . . . . A 19 LEU CG . 18844 1 205 . 1 1 19 19 LEU CD1 C 13 27.131 0.050 . . . . . A 19 LEU CD1 . 18844 1 206 . 1 1 19 19 LEU CD2 C 13 23.389 0.019 . . . . . A 19 LEU CD2 . 18844 1 207 . 1 1 19 19 LEU N N 15 123.019 0.024 . . . . . A 19 LEU N . 18844 1 208 . 1 1 20 20 SER H H 1 9.714 0.003 . . . . . A 20 SER H . 18844 1 209 . 1 1 20 20 SER HA H 1 4.863 0.004 . . . . . A 20 SER HA . 18844 1 210 . 1 1 20 20 SER HB2 H 1 3.793 0.008 . . . . . A 20 SER HB2 . 18844 1 211 . 1 1 20 20 SER HB3 H 1 3.624 0.006 . . . . . A 20 SER HB3 . 18844 1 212 . 1 1 20 20 SER CA C 13 56.832 0.024 . . . . . A 20 SER CA . 18844 1 213 . 1 1 20 20 SER CB C 13 67.845 0.036 . . . . . A 20 SER CB . 18844 1 214 . 1 1 20 20 SER N N 15 117.870 0.034 . . . . . A 20 SER N . 18844 1 215 . 1 1 21 21 GLU H H 1 8.491 0.005 . . . . . A 21 GLU H . 18844 1 216 . 1 1 21 21 GLU HA H 1 3.740 0.009 . . . . . A 21 GLU HA . 18844 1 217 . 1 1 21 21 GLU HB2 H 1 1.940 0.005 . . . . . A 21 GLU HB2 . 18844 1 218 . 1 1 21 21 GLU HB3 H 1 1.940 0.005 . . . . . A 21 GLU HB3 . 18844 1 219 . 1 1 21 21 GLU HG2 H 1 2.355 0.004 . . . . . A 21 GLU HG2 . 18844 1 220 . 1 1 21 21 GLU HG3 H 1 2.046 0.005 . . . . . A 21 GLU HG3 . 18844 1 221 . 1 1 21 21 GLU CA C 13 59.134 0.011 . . . . . A 21 GLU CA . 18844 1 222 . 1 1 21 21 GLU CB C 13 30.854 0.016 . . . . . A 21 GLU CB . 18844 1 223 . 1 1 21 21 GLU CG C 13 37.949 0.019 . . . . . A 21 GLU CG . 18844 1 224 . 1 1 21 21 GLU N N 15 116.130 0.069 . . . . . A 21 GLU N . 18844 1 225 . 1 1 22 22 ASP H H 1 7.936 0.002 . . . . . A 22 ASP H . 18844 1 226 . 1 1 22 22 ASP HA H 1 4.650 0.004 . . . . . A 22 ASP HA . 18844 1 227 . 1 1 22 22 ASP HB2 H 1 2.713 0.008 . . . . . A 22 ASP HB2 . 18844 1 228 . 1 1 22 22 ASP HB3 H 1 2.282 0.007 . . . . . A 22 ASP HB3 . 18844 1 229 . 1 1 22 22 ASP CA C 13 55.156 0.042 . . . . . A 22 ASP CA . 18844 1 230 . 1 1 22 22 ASP CB C 13 42.579 0.039 . . . . . A 22 ASP CB . 18844 1 231 . 1 1 22 22 ASP N N 15 115.741 0.024 . . . . . A 22 ASP N . 18844 1 232 . 1 1 23 23 ASP H H 1 7.313 0.003 . . . . . A 23 ASP H . 18844 1 233 . 1 1 23 23 ASP HA H 1 4.841 0.002 . . . . . A 23 ASP HA . 18844 1 234 . 1 1 23 23 ASP HB2 H 1 2.832 0.006 . . . . . A 23 ASP HB2 . 18844 1 235 . 1 1 23 23 ASP HB3 H 1 2.832 0.006 . . . . . A 23 ASP HB3 . 18844 1 236 . 1 1 23 23 ASP CA C 13 55.223 0.045 . . . . . A 23 ASP CA . 18844 1 237 . 1 1 23 23 ASP CB C 13 42.782 0.065 . . . . . A 23 ASP CB . 18844 1 238 . 1 1 23 23 ASP N N 15 119.945 0.027 . . . . . A 23 ASP N . 18844 1 239 . 1 1 24 24 THR H H 1 9.630 0.004 . . . . . A 24 THR H . 18844 1 240 . 1 1 24 24 THR HA H 1 5.328 0.005 . . . . . A 24 THR HA . 18844 1 241 . 1 1 24 24 THR HB H 1 4.574 0.009 . . . . . A 24 THR HB . 18844 1 242 . 1 1 24 24 THR HG21 H 1 1.065 0.003 . . . . . A 24 THR HG21 . 18844 1 243 . 1 1 24 24 THR HG22 H 1 1.065 0.003 . . . . . A 24 THR HG22 . 18844 1 244 . 1 1 24 24 THR HG23 H 1 1.065 0.003 . . . . . A 24 THR HG23 . 18844 1 245 . 1 1 24 24 THR CA C 13 60.989 0.037 . . . . . A 24 THR CA . 18844 1 246 . 1 1 24 24 THR CB C 13 74.287 0.090 . . . . . A 24 THR CB . 18844 1 247 . 1 1 24 24 THR CG2 C 13 22.168 0.011 . . . . . A 24 THR CG2 . 18844 1 248 . 1 1 24 24 THR N N 15 107.918 0.049 . . . . . A 24 THR N . 18844 1 249 . 1 1 25 25 VAL H H 1 8.260 0.003 . . . . . A 25 VAL H . 18844 1 250 . 1 1 25 25 VAL HA H 1 3.334 0.003 . . . . . A 25 VAL HA . 18844 1 251 . 1 1 25 25 VAL HB H 1 2.268 0.007 . . . . . A 25 VAL HB . 18844 1 252 . 1 1 25 25 VAL HG11 H 1 0.812 0.003 . . . . . A 25 VAL HG11 . 18844 1 253 . 1 1 25 25 VAL HG12 H 1 0.812 0.003 . . . . . A 25 VAL HG12 . 18844 1 254 . 1 1 25 25 VAL HG13 H 1 0.812 0.003 . . . . . A 25 VAL HG13 . 18844 1 255 . 1 1 25 25 VAL HG21 H 1 0.741 0.005 . . . . . A 25 VAL HG21 . 18844 1 256 . 1 1 25 25 VAL HG22 H 1 0.741 0.005 . . . . . A 25 VAL HG22 . 18844 1 257 . 1 1 25 25 VAL HG23 H 1 0.741 0.005 . . . . . A 25 VAL HG23 . 18844 1 258 . 1 1 25 25 VAL CA C 13 67.626 0.021 . . . . . A 25 VAL CA . 18844 1 259 . 1 1 25 25 VAL CB C 13 32.149 0.068 . . . . . A 25 VAL CB . 18844 1 260 . 1 1 25 25 VAL CG1 C 13 24.442 0.044 . . . . . A 25 VAL CG1 . 18844 1 261 . 1 1 25 25 VAL CG2 C 13 21.711 0.033 . . . . . A 25 VAL CG2 . 18844 1 262 . 1 1 25 25 VAL N N 15 120.192 0.050 . . . . . A 25 VAL N . 18844 1 263 . 1 1 26 26 LEU H H 1 8.523 0.003 . . . . . A 26 LEU H . 18844 1 264 . 1 1 26 26 LEU HA H 1 3.872 0.006 . . . . . A 26 LEU HA . 18844 1 265 . 1 1 26 26 LEU HB2 H 1 1.727 0.004 . . . . . A 26 LEU HB2 . 18844 1 266 . 1 1 26 26 LEU HB3 H 1 1.208 0.004 . . . . . A 26 LEU HB3 . 18844 1 267 . 1 1 26 26 LEU HG H 1 1.459 0.006 . . . . . A 26 LEU HG . 18844 1 268 . 1 1 26 26 LEU HD11 H 1 0.779 0.006 . . . . . A 26 LEU HD11 . 18844 1 269 . 1 1 26 26 LEU HD12 H 1 0.779 0.006 . . . . . A 26 LEU HD12 . 18844 1 270 . 1 1 26 26 LEU HD13 H 1 0.779 0.006 . . . . . A 26 LEU HD13 . 18844 1 271 . 1 1 26 26 LEU HD21 H 1 0.804 0.005 . . . . . A 26 LEU HD21 . 18844 1 272 . 1 1 26 26 LEU HD22 H 1 0.804 0.005 . . . . . A 26 LEU HD22 . 18844 1 273 . 1 1 26 26 LEU HD23 H 1 0.804 0.005 . . . . . A 26 LEU HD23 . 18844 1 274 . 1 1 26 26 LEU CA C 13 58.592 0.019 . . . . . A 26 LEU CA . 18844 1 275 . 1 1 26 26 LEU CB C 13 41.716 0.039 . . . . . A 26 LEU CB . 18844 1 276 . 1 1 26 26 LEU CG C 13 27.024 0.027 . . . . . A 26 LEU CG . 18844 1 277 . 1 1 26 26 LEU CD1 C 13 25.810 0.010 . . . . . A 26 LEU CD1 . 18844 1 278 . 1 1 26 26 LEU CD2 C 13 22.569 0.036 . . . . . A 26 LEU CD2 . 18844 1 279 . 1 1 26 26 LEU N N 15 119.941 0.049 . . . . . A 26 LEU N . 18844 1 280 . 1 1 27 27 ASP H H 1 7.581 0.005 . . . . . A 27 ASP H . 18844 1 281 . 1 1 27 27 ASP HA H 1 4.273 0.003 . . . . . A 27 ASP HA . 18844 1 282 . 1 1 27 27 ASP HB2 H 1 3.127 0.007 . . . . . A 27 ASP HB2 . 18844 1 283 . 1 1 27 27 ASP HB3 H 1 2.514 0.003 . . . . . A 27 ASP HB3 . 18844 1 284 . 1 1 27 27 ASP CA C 13 58.663 0.036 . . . . . A 27 ASP CA . 18844 1 285 . 1 1 27 27 ASP CB C 13 40.931 0.029 . . . . . A 27 ASP CB . 18844 1 286 . 1 1 27 27 ASP N N 15 118.322 0.028 . . . . . A 27 ASP N . 18844 1 287 . 1 1 28 28 LEU H H 1 7.837 0.005 . . . . . A 28 LEU H . 18844 1 288 . 1 1 28 28 LEU HA H 1 4.083 0.005 . . . . . A 28 LEU HA . 18844 1 289 . 1 1 28 28 LEU HB2 H 1 2.377 0.004 . . . . . A 28 LEU HB2 . 18844 1 290 . 1 1 28 28 LEU HB3 H 1 1.203 0.005 . . . . . A 28 LEU HB3 . 18844 1 291 . 1 1 28 28 LEU HG H 1 1.432 0.003 . . . . . A 28 LEU HG . 18844 1 292 . 1 1 28 28 LEU HD11 H 1 0.808 0.004 . . . . . A 28 LEU HD11 . 18844 1 293 . 1 1 28 28 LEU HD12 H 1 0.808 0.004 . . . . . A 28 LEU HD12 . 18844 1 294 . 1 1 28 28 LEU HD13 H 1 0.808 0.004 . . . . . A 28 LEU HD13 . 18844 1 295 . 1 1 28 28 LEU HD21 H 1 0.682 0.003 . . . . . A 28 LEU HD21 . 18844 1 296 . 1 1 28 28 LEU HD22 H 1 0.682 0.003 . . . . . A 28 LEU HD22 . 18844 1 297 . 1 1 28 28 LEU HD23 H 1 0.682 0.003 . . . . . A 28 LEU HD23 . 18844 1 298 . 1 1 28 28 LEU CA C 13 58.772 0.024 . . . . . A 28 LEU CA . 18844 1 299 . 1 1 28 28 LEU CB C 13 41.225 0.033 . . . . . A 28 LEU CB . 18844 1 300 . 1 1 28 28 LEU CG C 13 27.837 0.006 . . . . . A 28 LEU CG . 18844 1 301 . 1 1 28 28 LEU CD1 C 13 23.700 0.000 . . . . . A 28 LEU CD1 . 18844 1 302 . 1 1 28 28 LEU CD2 C 13 26.705 0.005 . . . . . A 28 LEU CD2 . 18844 1 303 . 1 1 28 28 LEU N N 15 122.021 0.038 . . . . . A 28 LEU N . 18844 1 304 . 1 1 29 29 LYS H H 1 8.467 0.004 . . . . . A 29 LYS H . 18844 1 305 . 1 1 29 29 LYS HA H 1 4.520 0.005 . . . . . A 29 LYS HA . 18844 1 306 . 1 1 29 29 LYS HB2 H 1 1.909 0.003 . . . . . A 29 LYS HB2 . 18844 1 307 . 1 1 29 29 LYS HB3 H 1 1.358 0.005 . . . . . A 29 LYS HB3 . 18844 1 308 . 1 1 29 29 LYS HG2 H 1 1.501 0.004 . . . . . A 29 LYS HG2 . 18844 1 309 . 1 1 29 29 LYS HG3 H 1 1.501 0.004 . . . . . A 29 LYS HG3 . 18844 1 310 . 1 1 29 29 LYS HD2 H 1 1.578 0.002 . . . . . A 29 LYS HD2 . 18844 1 311 . 1 1 29 29 LYS HD3 H 1 1.412 0.006 . . . . . A 29 LYS HD3 . 18844 1 312 . 1 1 29 29 LYS HE2 H 1 2.627 0.007 . . . . . A 29 LYS HE2 . 18844 1 313 . 1 1 29 29 LYS HE3 H 1 2.565 0.002 . . . . . A 29 LYS HE3 . 18844 1 314 . 1 1 29 29 LYS CA C 13 59.787 0.021 . . . . . A 29 LYS CA . 18844 1 315 . 1 1 29 29 LYS CB C 13 34.297 0.048 . . . . . A 29 LYS CB . 18844 1 316 . 1 1 29 29 LYS CG C 13 26.295 0.005 . . . . . A 29 LYS CG . 18844 1 317 . 1 1 29 29 LYS CD C 13 30.301 0.030 . . . . . A 29 LYS CD . 18844 1 318 . 1 1 29 29 LYS N N 15 119.086 0.048 . . . . . A 29 LYS N . 18844 1 319 . 1 1 30 30 GLN H H 1 9.049 0.005 . . . . . A 30 GLN H . 18844 1 320 . 1 1 30 30 GLN HA H 1 3.932 0.003 . . . . . A 30 GLN HA . 18844 1 321 . 1 1 30 30 GLN HB2 H 1 2.130 0.006 . . . . . A 30 GLN HB2 . 18844 1 322 . 1 1 30 30 GLN HB3 H 1 2.049 0.005 . . . . . A 30 GLN HB3 . 18844 1 323 . 1 1 30 30 GLN HG2 H 1 2.477 0.005 . . . . . A 30 GLN HG2 . 18844 1 324 . 1 1 30 30 GLN HG3 H 1 2.297 0.005 . . . . . A 30 GLN HG3 . 18844 1 325 . 1 1 30 30 GLN CA C 13 59.663 0.025 . . . . . A 30 GLN CA . 18844 1 326 . 1 1 30 30 GLN CB C 13 27.806 0.034 . . . . . A 30 GLN CB . 18844 1 327 . 1 1 30 30 GLN CG C 13 33.829 0.029 . . . . . A 30 GLN CG . 18844 1 328 . 1 1 30 30 GLN N N 15 119.268 0.026 . . . . . A 30 GLN N . 18844 1 329 . 1 1 31 31 PHE H H 1 8.039 0.003 . . . . . A 31 PHE H . 18844 1 330 . 1 1 31 31 PHE HA H 1 4.218 0.004 . . . . . A 31 PHE HA . 18844 1 331 . 1 1 31 31 PHE HB2 H 1 3.158 0.009 . . . . . A 31 PHE HB2 . 18844 1 332 . 1 1 31 31 PHE HB3 H 1 3.158 0.009 . . . . . A 31 PHE HB3 . 18844 1 333 . 1 1 31 31 PHE HD1 H 1 7.020 0.006 . . . . . A 31 PHE HD1 . 18844 1 334 . 1 1 31 31 PHE CA C 13 61.967 0.022 . . . . . A 31 PHE CA . 18844 1 335 . 1 1 31 31 PHE CB C 13 39.374 0.050 . . . . . A 31 PHE CB . 18844 1 336 . 1 1 31 31 PHE N N 15 121.690 0.036 . . . . . A 31 PHE N . 18844 1 337 . 1 1 32 32 LEU H H 1 8.776 0.004 . . . . . A 32 LEU H . 18844 1 338 . 1 1 32 32 LEU HA H 1 3.637 0.004 . . . . . A 32 LEU HA . 18844 1 339 . 1 1 32 32 LEU HB2 H 1 2.181 0.005 . . . . . A 32 LEU HB2 . 18844 1 340 . 1 1 32 32 LEU HB3 H 1 0.745 0.009 . . . . . A 32 LEU HB3 . 18844 1 341 . 1 1 32 32 LEU HG H 1 1.826 0.007 . . . . . A 32 LEU HG . 18844 1 342 . 1 1 32 32 LEU HD11 H 1 0.754 0.007 . . . . . A 32 LEU HD11 . 18844 1 343 . 1 1 32 32 LEU HD12 H 1 0.754 0.007 . . . . . A 32 LEU HD12 . 18844 1 344 . 1 1 32 32 LEU HD13 H 1 0.754 0.007 . . . . . A 32 LEU HD13 . 18844 1 345 . 1 1 32 32 LEU HD21 H 1 0.545 0.006 . . . . . A 32 LEU HD21 . 18844 1 346 . 1 1 32 32 LEU HD22 H 1 0.545 0.006 . . . . . A 32 LEU HD22 . 18844 1 347 . 1 1 32 32 LEU HD23 H 1 0.545 0.006 . . . . . A 32 LEU HD23 . 18844 1 348 . 1 1 32 32 LEU CA C 13 57.708 0.048 . . . . . A 32 LEU CA . 18844 1 349 . 1 1 32 32 LEU CB C 13 41.270 0.036 . . . . . A 32 LEU CB . 18844 1 350 . 1 1 32 32 LEU CG C 13 27.568 0.048 . . . . . A 32 LEU CG . 18844 1 351 . 1 1 32 32 LEU CD1 C 13 26.420 0.001 . . . . . A 32 LEU CD1 . 18844 1 352 . 1 1 32 32 LEU CD2 C 13 22.100 0.022 . . . . . A 32 LEU CD2 . 18844 1 353 . 1 1 32 32 LEU N N 15 118.232 0.039 . . . . . A 32 LEU N . 18844 1 354 . 1 1 33 33 LYS H H 1 8.237 0.003 . . . . . A 33 LYS H . 18844 1 355 . 1 1 33 33 LYS HA H 1 3.802 0.008 . . . . . A 33 LYS HA . 18844 1 356 . 1 1 33 33 LYS HB2 H 1 2.010 0.005 . . . . . A 33 LYS HB2 . 18844 1 357 . 1 1 33 33 LYS HB3 H 1 1.675 0.006 . . . . . A 33 LYS HB3 . 18844 1 358 . 1 1 33 33 LYS HG2 H 1 1.203 0.003 . . . . . A 33 LYS HG2 . 18844 1 359 . 1 1 33 33 LYS HG3 H 1 0.983 0.007 . . . . . A 33 LYS HG3 . 18844 1 360 . 1 1 33 33 LYS HD2 H 1 1.497 0.009 . . . . . A 33 LYS HD2 . 18844 1 361 . 1 1 33 33 LYS HD3 H 1 1.373 0.005 . . . . . A 33 LYS HD3 . 18844 1 362 . 1 1 33 33 LYS HE2 H 1 2.735 0.002 . . . . . A 33 LYS HE2 . 18844 1 363 . 1 1 33 33 LYS CA C 13 60.116 0.021 . . . . . A 33 LYS CA . 18844 1 364 . 1 1 33 33 LYS CB C 13 31.701 0.033 . . . . . A 33 LYS CB . 18844 1 365 . 1 1 33 33 LYS CG C 13 24.887 0.050 . . . . . A 33 LYS CG . 18844 1 366 . 1 1 33 33 LYS CD C 13 29.513 0.035 . . . . . A 33 LYS CD . 18844 1 367 . 1 1 33 33 LYS N N 15 125.920 0.019 . . . . . A 33 LYS N . 18844 1 368 . 1 1 34 34 THR H H 1 7.281 0.004 . . . . . A 34 THR H . 18844 1 369 . 1 1 34 34 THR HA H 1 3.773 0.007 . . . . . A 34 THR HA . 18844 1 370 . 1 1 34 34 THR HB H 1 4.027 0.006 . . . . . A 34 THR HB . 18844 1 371 . 1 1 34 34 THR HG21 H 1 1.101 0.002 . . . . . A 34 THR HG21 . 18844 1 372 . 1 1 34 34 THR HG22 H 1 1.101 0.002 . . . . . A 34 THR HG22 . 18844 1 373 . 1 1 34 34 THR HG23 H 1 1.101 0.002 . . . . . A 34 THR HG23 . 18844 1 374 . 1 1 34 34 THR CA C 13 65.749 0.048 . . . . . A 34 THR CA . 18844 1 375 . 1 1 34 34 THR CB C 13 68.620 0.083 . . . . . A 34 THR CB . 18844 1 376 . 1 1 34 34 THR CG2 C 13 22.068 0.013 . . . . . A 34 THR CG2 . 18844 1 377 . 1 1 34 34 THR N N 15 114.544 0.028 . . . . . A 34 THR N . 18844 1 378 . 1 1 35 35 LEU H H 1 6.752 0.004 . . . . . A 35 LEU H . 18844 1 379 . 1 1 35 35 LEU HA H 1 4.018 0.003 . . . . . A 35 LEU HA . 18844 1 380 . 1 1 35 35 LEU HB2 H 1 1.118 0.006 . . . . . A 35 LEU HB2 . 18844 1 381 . 1 1 35 35 LEU HB3 H 1 1.045 0.004 . . . . . A 35 LEU HB3 . 18844 1 382 . 1 1 35 35 LEU HG H 1 1.172 0.003 . . . . . A 35 LEU HG . 18844 1 383 . 1 1 35 35 LEU HD11 H 1 0.614 0.007 . . . . . A 35 LEU HD11 . 18844 1 384 . 1 1 35 35 LEU HD12 H 1 0.614 0.007 . . . . . A 35 LEU HD12 . 18844 1 385 . 1 1 35 35 LEU HD13 H 1 0.614 0.007 . . . . . A 35 LEU HD13 . 18844 1 386 . 1 1 35 35 LEU HD21 H 1 0.620 0.006 . . . . . A 35 LEU HD21 . 18844 1 387 . 1 1 35 35 LEU HD22 H 1 0.620 0.006 . . . . . A 35 LEU HD22 . 18844 1 388 . 1 1 35 35 LEU HD23 H 1 0.620 0.006 . . . . . A 35 LEU HD23 . 18844 1 389 . 1 1 35 35 LEU CA C 13 57.015 0.028 . . . . . A 35 LEU CA . 18844 1 390 . 1 1 35 35 LEU CB C 13 44.003 0.029 . . . . . A 35 LEU CB . 18844 1 391 . 1 1 35 35 LEU CG C 13 26.566 0.079 . . . . . A 35 LEU CG . 18844 1 392 . 1 1 35 35 LEU CD1 C 13 25.790 0.001 . . . . . A 35 LEU CD1 . 18844 1 393 . 1 1 35 35 LEU CD2 C 13 22.495 0.050 . . . . . A 35 LEU CD2 . 18844 1 394 . 1 1 35 35 LEU N N 15 117.590 0.043 . . . . . A 35 LEU N . 18844 1 395 . 1 1 36 36 THR H H 1 7.675 0.004 . . . . . A 36 THR H . 18844 1 396 . 1 1 36 36 THR HA H 1 3.967 0.002 . . . . . A 36 THR HA . 18844 1 397 . 1 1 36 36 THR HB H 1 2.435 0.006 . . . . . A 36 THR HB . 18844 1 398 . 1 1 36 36 THR HG21 H 1 0.126 0.002 . . . . . A 36 THR HG21 . 18844 1 399 . 1 1 36 36 THR HG22 H 1 0.126 0.002 . . . . . A 36 THR HG22 . 18844 1 400 . 1 1 36 36 THR HG23 H 1 0.126 0.002 . . . . . A 36 THR HG23 . 18844 1 401 . 1 1 36 36 THR CA C 13 62.756 0.032 . . . . . A 36 THR CA . 18844 1 402 . 1 1 36 36 THR CB C 13 72.343 0.058 . . . . . A 36 THR CB . 18844 1 403 . 1 1 36 36 THR CG2 C 13 20.417 0.011 . . . . . A 36 THR CG2 . 18844 1 404 . 1 1 36 36 THR N N 15 104.865 0.048 . . . . . A 36 THR N . 18844 1 405 . 1 1 37 37 GLY H H 1 7.971 0.005 . . . . . A 37 GLY H . 18844 1 406 . 1 1 37 37 GLY HA2 H 1 4.039 0.008 . . . . . A 37 GLY HA2 . 18844 1 407 . 1 1 37 37 GLY HA3 H 1 3.532 0.005 . . . . . A 37 GLY HA3 . 18844 1 408 . 1 1 37 37 GLY CA C 13 45.559 0.016 . . . . . A 37 GLY CA . 18844 1 409 . 1 1 37 37 GLY N N 15 109.795 0.042 . . . . . A 37 GLY N . 18844 1 410 . 1 1 38 38 VAL H H 1 7.533 0.005 . . . . . A 38 VAL H . 18844 1 411 . 1 1 38 38 VAL HA H 1 3.638 0.005 . . . . . A 38 VAL HA . 18844 1 412 . 1 1 38 38 VAL HB H 1 1.175 0.004 . . . . . A 38 VAL HB . 18844 1 413 . 1 1 38 38 VAL HG11 H 1 0.598 0.003 . . . . . A 38 VAL HG11 . 18844 1 414 . 1 1 38 38 VAL HG12 H 1 0.598 0.003 . . . . . A 38 VAL HG12 . 18844 1 415 . 1 1 38 38 VAL HG13 H 1 0.598 0.003 . . . . . A 38 VAL HG13 . 18844 1 416 . 1 1 38 38 VAL HG21 H 1 0.041 0.004 . . . . . A 38 VAL HG21 . 18844 1 417 . 1 1 38 38 VAL HG22 H 1 0.041 0.004 . . . . . A 38 VAL HG22 . 18844 1 418 . 1 1 38 38 VAL HG23 H 1 0.041 0.004 . . . . . A 38 VAL HG23 . 18844 1 419 . 1 1 38 38 VAL CA C 13 62.437 0.022 . . . . . A 38 VAL CA . 18844 1 420 . 1 1 38 38 VAL CB C 13 31.390 0.063 . . . . . A 38 VAL CB . 18844 1 421 . 1 1 38 38 VAL CG1 C 13 22.264 0.027 . . . . . A 38 VAL CG1 . 18844 1 422 . 1 1 38 38 VAL CG2 C 13 22.061 0.012 . . . . . A 38 VAL CG2 . 18844 1 423 . 1 1 38 38 VAL N N 15 122.557 0.046 . . . . . A 38 VAL N . 18844 1 424 . 1 1 39 39 LEU H H 1 8.634 0.009 . . . . . A 39 LEU H . 18844 1 425 . 1 1 39 39 LEU HA H 1 3.994 0.004 . . . . . A 39 LEU HA . 18844 1 426 . 1 1 39 39 LEU HB2 H 1 1.588 0.007 . . . . . A 39 LEU HB2 . 18844 1 427 . 1 1 39 39 LEU HB3 H 1 1.322 0.006 . . . . . A 39 LEU HB3 . 18844 1 428 . 1 1 39 39 LEU HG H 1 1.748 0.003 . . . . . A 39 LEU HG . 18844 1 429 . 1 1 39 39 LEU HD11 H 1 0.844 0.006 . . . . . A 39 LEU HD11 . 18844 1 430 . 1 1 39 39 LEU HD12 H 1 0.844 0.006 . . . . . A 39 LEU HD12 . 18844 1 431 . 1 1 39 39 LEU HD13 H 1 0.844 0.006 . . . . . A 39 LEU HD13 . 18844 1 432 . 1 1 39 39 LEU HD21 H 1 0.800 0.005 . . . . . A 39 LEU HD21 . 18844 1 433 . 1 1 39 39 LEU HD22 H 1 0.800 0.005 . . . . . A 39 LEU HD22 . 18844 1 434 . 1 1 39 39 LEU HD23 H 1 0.800 0.005 . . . . . A 39 LEU HD23 . 18844 1 435 . 1 1 39 39 LEU CA C 13 54.437 0.020 . . . . . A 39 LEU CA . 18844 1 436 . 1 1 39 39 LEU CB C 13 40.557 0.038 . . . . . A 39 LEU CB . 18844 1 437 . 1 1 39 39 LEU CG C 13 27.462 0.007 . . . . . A 39 LEU CG . 18844 1 438 . 1 1 39 39 LEU CD1 C 13 25.515 0.065 . . . . . A 39 LEU CD1 . 18844 1 439 . 1 1 39 39 LEU CD2 C 13 22.806 0.018 . . . . . A 39 LEU CD2 . 18844 1 440 . 1 1 39 39 LEU N N 15 127.828 0.019 . . . . . A 39 LEU N . 18844 1 441 . 1 1 40 40 PRO HA H 1 3.839 0.005 . . . . . A 40 PRO HA . 18844 1 442 . 1 1 40 40 PRO HB2 H 1 1.863 0.004 . . . . . A 40 PRO HB2 . 18844 1 443 . 1 1 40 40 PRO HB3 H 1 1.863 0.004 . . . . . A 40 PRO HB3 . 18844 1 444 . 1 1 40 40 PRO HG2 H 1 2.155 0.002 . . . . . A 40 PRO HG2 . 18844 1 445 . 1 1 40 40 PRO HG3 H 1 1.500 0.003 . . . . . A 40 PRO HG3 . 18844 1 446 . 1 1 40 40 PRO HD2 H 1 3.519 0.007 . . . . . A 40 PRO HD2 . 18844 1 447 . 1 1 40 40 PRO HD3 H 1 3.519 0.007 . . . . . A 40 PRO HD3 . 18844 1 448 . 1 1 40 40 PRO CA C 13 66.989 0.069 . . . . . A 40 PRO CA . 18844 1 449 . 1 1 40 40 PRO CB C 13 32.322 0.039 . . . . . A 40 PRO CB . 18844 1 450 . 1 1 40 40 PRO CG C 13 27.880 0.023 . . . . . A 40 PRO CG . 18844 1 451 . 1 1 40 40 PRO CD C 13 50.532 0.001 . . . . . A 40 PRO CD . 18844 1 452 . 1 1 41 41 GLU H H 1 9.746 0.005 . . . . . A 41 GLU H . 18844 1 453 . 1 1 41 41 GLU HA H 1 4.071 0.006 . . . . . A 41 GLU HA . 18844 1 454 . 1 1 41 41 GLU HB2 H 1 1.967 0.003 . . . . . A 41 GLU HB2 . 18844 1 455 . 1 1 41 41 GLU HB3 H 1 1.967 0.003 . . . . . A 41 GLU HB3 . 18844 1 456 . 1 1 41 41 GLU HG2 H 1 2.205 0.003 . . . . . A 41 GLU HG2 . 18844 1 457 . 1 1 41 41 GLU HG3 H 1 2.205 0.003 . . . . . A 41 GLU HG3 . 18844 1 458 . 1 1 41 41 GLU CA C 13 58.938 0.020 . . . . . A 41 GLU CA . 18844 1 459 . 1 1 41 41 GLU CB C 13 28.824 0.033 . . . . . A 41 GLU CB . 18844 1 460 . 1 1 41 41 GLU CG C 13 36.788 0.039 . . . . . A 41 GLU CG . 18844 1 461 . 1 1 41 41 GLU N N 15 114.752 0.039 . . . . . A 41 GLU N . 18844 1 462 . 1 1 42 42 ARG H H 1 7.938 0.005 . . . . . A 42 ARG H . 18844 1 463 . 1 1 42 42 ARG HA H 1 4.315 0.005 . . . . . A 42 ARG HA . 18844 1 464 . 1 1 42 42 ARG HB2 H 1 2.132 0.005 . . . . . A 42 ARG HB2 . 18844 1 465 . 1 1 42 42 ARG HB3 H 1 1.731 0.007 . . . . . A 42 ARG HB3 . 18844 1 466 . 1 1 42 42 ARG HG2 H 1 1.620 0.004 . . . . . A 42 ARG HG2 . 18844 1 467 . 1 1 42 42 ARG HG3 H 1 1.433 0.007 . . . . . A 42 ARG HG3 . 18844 1 468 . 1 1 42 42 ARG HD2 H 1 3.192 0.005 . . . . . A 42 ARG HD2 . 18844 1 469 . 1 1 42 42 ARG HD3 H 1 3.192 0.005 . . . . . A 42 ARG HD3 . 18844 1 470 . 1 1 42 42 ARG CA C 13 55.448 0.037 . . . . . A 42 ARG CA . 18844 1 471 . 1 1 42 42 ARG CB C 13 31.105 0.039 . . . . . A 42 ARG CB . 18844 1 472 . 1 1 42 42 ARG CG C 13 28.081 0.032 . . . . . A 42 ARG CG . 18844 1 473 . 1 1 42 42 ARG N N 15 118.145 0.044 . . . . . A 42 ARG N . 18844 1 474 . 1 1 43 43 GLN H H 1 7.034 0.004 . . . . . A 43 GLN H . 18844 1 475 . 1 1 43 43 GLN HA H 1 4.251 0.005 . . . . . A 43 GLN HA . 18844 1 476 . 1 1 43 43 GLN HB2 H 1 1.642 0.009 . . . . . A 43 GLN HB2 . 18844 1 477 . 1 1 43 43 GLN HB3 H 1 1.642 0.009 . . . . . A 43 GLN HB3 . 18844 1 478 . 1 1 43 43 GLN HG2 H 1 2.260 0.002 . . . . . A 43 GLN HG2 . 18844 1 479 . 1 1 43 43 GLN HG3 H 1 1.846 0.005 . . . . . A 43 GLN HG3 . 18844 1 480 . 1 1 43 43 GLN CA C 13 56.537 0.035 . . . . . A 43 GLN CA . 18844 1 481 . 1 1 43 43 GLN CB C 13 30.992 0.043 . . . . . A 43 GLN CB . 18844 1 482 . 1 1 43 43 GLN CG C 13 33.714 0.015 . . . . . A 43 GLN CG . 18844 1 483 . 1 1 43 43 GLN N N 15 118.250 0.034 . . . . . A 43 GLN N . 18844 1 484 . 1 1 44 44 LYS H H 1 8.806 0.003 . . . . . A 44 LYS H . 18844 1 485 . 1 1 44 44 LYS HA H 1 4.464 0.006 . . . . . A 44 LYS HA . 18844 1 486 . 1 1 44 44 LYS HB2 H 1 1.672 0.008 . . . . . A 44 LYS HB2 . 18844 1 487 . 1 1 44 44 LYS HB3 H 1 1.672 0.008 . . . . . A 44 LYS HB3 . 18844 1 488 . 1 1 44 44 LYS HG2 H 1 1.351 0.005 . . . . . A 44 LYS HG2 . 18844 1 489 . 1 1 44 44 LYS HG3 H 1 1.205 0.004 . . . . . A 44 LYS HG3 . 18844 1 490 . 1 1 44 44 LYS HD2 H 1 1.626 0.010 . . . . . A 44 LYS HD2 . 18844 1 491 . 1 1 44 44 LYS HD3 H 1 1.626 0.010 . . . . . A 44 LYS HD3 . 18844 1 492 . 1 1 44 44 LYS HE2 H 1 2.868 0.001 . . . . . A 44 LYS HE2 . 18844 1 493 . 1 1 44 44 LYS CA C 13 55.552 0.052 . . . . . A 44 LYS CA . 18844 1 494 . 1 1 44 44 LYS CB C 13 34.325 0.056 . . . . . A 44 LYS CB . 18844 1 495 . 1 1 44 44 LYS CG C 13 25.132 0.025 . . . . . A 44 LYS CG . 18844 1 496 . 1 1 44 44 LYS CD C 13 29.805 0.017 . . . . . A 44 LYS CD . 18844 1 497 . 1 1 44 44 LYS N N 15 122.693 0.033 . . . . . A 44 LYS N . 18844 1 498 . 1 1 45 45 LEU H H 1 8.704 0.002 . . . . . A 45 LEU H . 18844 1 499 . 1 1 45 45 LEU HA H 1 4.943 0.005 . . . . . A 45 LEU HA . 18844 1 500 . 1 1 45 45 LEU HB2 H 1 1.810 0.006 . . . . . A 45 LEU HB2 . 18844 1 501 . 1 1 45 45 LEU HB3 H 1 1.040 0.006 . . . . . A 45 LEU HB3 . 18844 1 502 . 1 1 45 45 LEU HG H 1 1.444 0.004 . . . . . A 45 LEU HG . 18844 1 503 . 1 1 45 45 LEU HD11 H 1 0.743 0.005 . . . . . A 45 LEU HD11 . 18844 1 504 . 1 1 45 45 LEU HD12 H 1 0.743 0.005 . . . . . A 45 LEU HD12 . 18844 1 505 . 1 1 45 45 LEU HD13 H 1 0.743 0.005 . . . . . A 45 LEU HD13 . 18844 1 506 . 1 1 45 45 LEU HD21 H 1 0.655 0.003 . . . . . A 45 LEU HD21 . 18844 1 507 . 1 1 45 45 LEU HD22 H 1 0.655 0.003 . . . . . A 45 LEU HD22 . 18844 1 508 . 1 1 45 45 LEU HD23 H 1 0.655 0.003 . . . . . A 45 LEU HD23 . 18844 1 509 . 1 1 45 45 LEU CA C 13 53.542 0.021 . . . . . A 45 LEU CA . 18844 1 510 . 1 1 45 45 LEU CB C 13 41.821 0.034 . . . . . A 45 LEU CB . 18844 1 511 . 1 1 45 45 LEU CD1 C 13 26.893 0.019 . . . . . A 45 LEU CD1 . 18844 1 512 . 1 1 45 45 LEU CD2 C 13 23.357 0.031 . . . . . A 45 LEU CD2 . 18844 1 513 . 1 1 45 45 LEU N N 15 124.806 0.062 . . . . . A 45 LEU N . 18844 1 514 . 1 1 46 46 LEU H H 1 8.751 0.004 . . . . . A 46 LEU H . 18844 1 515 . 1 1 46 46 LEU HA H 1 4.358 0.006 . . . . . A 46 LEU HA . 18844 1 516 . 1 1 46 46 LEU HB2 H 1 1.710 0.003 . . . . . A 46 LEU HB2 . 18844 1 517 . 1 1 46 46 LEU HB3 H 1 1.552 0.004 . . . . . A 46 LEU HB3 . 18844 1 518 . 1 1 46 46 LEU HG H 1 1.573 0.004 . . . . . A 46 LEU HG . 18844 1 519 . 1 1 46 46 LEU HD11 H 1 0.859 0.004 . . . . . A 46 LEU HD11 . 18844 1 520 . 1 1 46 46 LEU HD12 H 1 0.859 0.004 . . . . . A 46 LEU HD12 . 18844 1 521 . 1 1 46 46 LEU HD13 H 1 0.859 0.004 . . . . . A 46 LEU HD13 . 18844 1 522 . 1 1 46 46 LEU HD21 H 1 0.791 0.005 . . . . . A 46 LEU HD21 . 18844 1 523 . 1 1 46 46 LEU HD22 H 1 0.791 0.005 . . . . . A 46 LEU HD22 . 18844 1 524 . 1 1 46 46 LEU HD23 H 1 0.791 0.005 . . . . . A 46 LEU HD23 . 18844 1 525 . 1 1 46 46 LEU CA C 13 55.759 0.047 . . . . . A 46 LEU CA . 18844 1 526 . 1 1 46 46 LEU CB C 13 42.526 0.040 . . . . . A 46 LEU CB . 18844 1 527 . 1 1 46 46 LEU CG C 13 27.850 0.001 . . . . . A 46 LEU CG . 18844 1 528 . 1 1 46 46 LEU CD1 C 13 25.437 0.024 . . . . . A 46 LEU CD1 . 18844 1 529 . 1 1 46 46 LEU CD2 C 13 23.705 0.014 . . . . . A 46 LEU CD2 . 18844 1 530 . 1 1 46 46 LEU N N 15 124.709 0.038 . . . . . A 46 LEU N . 18844 1 531 . 1 1 47 47 GLY H H 1 8.300 0.003 . . . . . A 47 GLY H . 18844 1 532 . 1 1 47 47 GLY HA2 H 1 4.167 0.003 . . . . . A 47 GLY HA2 . 18844 1 533 . 1 1 47 47 GLY HA3 H 1 3.651 0.006 . . . . . A 47 GLY HA3 . 18844 1 534 . 1 1 47 47 GLY CA C 13 45.560 0.097 . . . . . A 47 GLY CA . 18844 1 535 . 1 1 47 47 GLY N N 15 109.276 0.036 . . . . . A 47 GLY N . 18844 1 536 . 1 1 48 48 LEU H H 1 7.581 0.002 . . . . . A 48 LEU H . 18844 1 537 . 1 1 48 48 LEU HA H 1 4.590 0.006 . . . . . A 48 LEU HA . 18844 1 538 . 1 1 48 48 LEU HB2 H 1 1.791 0.004 . . . . . A 48 LEU HB2 . 18844 1 539 . 1 1 48 48 LEU HB3 H 1 1.222 0.009 . . . . . A 48 LEU HB3 . 18844 1 540 . 1 1 48 48 LEU HG H 1 1.424 0.007 . . . . . A 48 LEU HG . 18844 1 541 . 1 1 48 48 LEU HD11 H 1 0.731 0.002 . . . . . A 48 LEU HD11 . 18844 1 542 . 1 1 48 48 LEU HD12 H 1 0.731 0.002 . . . . . A 48 LEU HD12 . 18844 1 543 . 1 1 48 48 LEU HD13 H 1 0.731 0.002 . . . . . A 48 LEU HD13 . 18844 1 544 . 1 1 48 48 LEU HD21 H 1 0.743 0.006 . . . . . A 48 LEU HD21 . 18844 1 545 . 1 1 48 48 LEU HD22 H 1 0.743 0.006 . . . . . A 48 LEU HD22 . 18844 1 546 . 1 1 48 48 LEU HD23 H 1 0.743 0.006 . . . . . A 48 LEU HD23 . 18844 1 547 . 1 1 48 48 LEU CA C 13 53.945 0.045 . . . . . A 48 LEU CA . 18844 1 548 . 1 1 48 48 LEU CB C 13 41.414 0.046 . . . . . A 48 LEU CB . 18844 1 549 . 1 1 48 48 LEU CG C 13 26.780 0.050 . . . . . A 48 LEU CG . 18844 1 550 . 1 1 48 48 LEU CD1 C 13 26.385 0.024 . . . . . A 48 LEU CD1 . 18844 1 551 . 1 1 48 48 LEU CD2 C 13 24.095 0.083 . . . . . A 48 LEU CD2 . 18844 1 552 . 1 1 48 48 LEU N N 15 119.707 0.035 . . . . . A 48 LEU N . 18844 1 553 . 1 1 49 49 LYS H H 1 8.606 0.008 . . . . . A 49 LYS H . 18844 1 554 . 1 1 49 49 LYS HA H 1 4.852 0.004 . . . . . A 49 LYS HA . 18844 1 555 . 1 1 49 49 LYS HB2 H 1 1.543 0.005 . . . . . A 49 LYS HB2 . 18844 1 556 . 1 1 49 49 LYS HB3 H 1 1.318 0.006 . . . . . A 49 LYS HB3 . 18844 1 557 . 1 1 49 49 LYS HG2 H 1 1.117 0.004 . . . . . A 49 LYS HG2 . 18844 1 558 . 1 1 49 49 LYS HG3 H 1 0.929 0.006 . . . . . A 49 LYS HG3 . 18844 1 559 . 1 1 49 49 LYS HD2 H 1 1.373 0.004 . . . . . A 49 LYS HD2 . 18844 1 560 . 1 1 49 49 LYS HD3 H 1 1.373 0.004 . . . . . A 49 LYS HD3 . 18844 1 561 . 1 1 49 49 LYS HE2 H 1 2.761 0.002 . . . . . A 49 LYS HE2 . 18844 1 562 . 1 1 49 49 LYS CA C 13 55.663 0.045 . . . . . A 49 LYS CA . 18844 1 563 . 1 1 49 49 LYS CB C 13 37.581 0.035 . . . . . A 49 LYS CB . 18844 1 564 . 1 1 49 49 LYS CG C 13 25.451 0.005 . . . . . A 49 LYS CG . 18844 1 565 . 1 1 49 49 LYS CD C 13 29.855 0.017 . . . . . A 49 LYS CD . 18844 1 566 . 1 1 49 49 LYS N N 15 124.527 0.045 . . . . . A 49 LYS N . 18844 1 567 . 1 1 50 50 VAL H H 1 8.799 0.003 . . . . . A 50 VAL H . 18844 1 568 . 1 1 50 50 VAL HA H 1 4.113 0.005 . . . . . A 50 VAL HA . 18844 1 569 . 1 1 50 50 VAL HB H 1 1.882 0.005 . . . . . A 50 VAL HB . 18844 1 570 . 1 1 50 50 VAL HG21 H 1 0.862 0.004 . . . . . A 50 VAL HG21 . 18844 1 571 . 1 1 50 50 VAL HG22 H 1 0.862 0.004 . . . . . A 50 VAL HG22 . 18844 1 572 . 1 1 50 50 VAL HG23 H 1 0.862 0.004 . . . . . A 50 VAL HG23 . 18844 1 573 . 1 1 50 50 VAL CA C 13 61.865 0.038 . . . . . A 50 VAL CA . 18844 1 574 . 1 1 50 50 VAL CB C 13 34.734 0.063 . . . . . A 50 VAL CB . 18844 1 575 . 1 1 50 50 VAL CG2 C 13 21.316 0.009 . . . . . A 50 VAL CG2 . 18844 1 576 . 1 1 50 50 VAL N N 15 119.184 0.036 . . . . . A 50 VAL N . 18844 1 577 . 1 1 51 51 LYS H H 1 9.451 0.009 . . . . . A 51 LYS H . 18844 1 578 . 1 1 51 51 LYS HA H 1 3.824 0.005 . . . . . A 51 LYS HA . 18844 1 579 . 1 1 51 51 LYS HB2 H 1 1.932 0.006 . . . . . A 51 LYS HB2 . 18844 1 580 . 1 1 51 51 LYS HB3 H 1 1.748 0.005 . . . . . A 51 LYS HB3 . 18844 1 581 . 1 1 51 51 LYS HG2 H 1 1.373 0.002 . . . . . A 51 LYS HG2 . 18844 1 582 . 1 1 51 51 LYS HG3 H 1 1.373 0.002 . . . . . A 51 LYS HG3 . 18844 1 583 . 1 1 51 51 LYS HD2 H 1 1.642 0.002 . . . . . A 51 LYS HD2 . 18844 1 584 . 1 1 51 51 LYS HD3 H 1 1.642 0.002 . . . . . A 51 LYS HD3 . 18844 1 585 . 1 1 51 51 LYS HE2 H 1 2.907 0.005 . . . . . A 51 LYS HE2 . 18844 1 586 . 1 1 51 51 LYS CA C 13 57.407 0.044 . . . . . A 51 LYS CA . 18844 1 587 . 1 1 51 51 LYS CB C 13 30.655 0.022 . . . . . A 51 LYS CB . 18844 1 588 . 1 1 51 51 LYS CG C 13 25.703 0.023 . . . . . A 51 LYS CG . 18844 1 589 . 1 1 51 51 LYS CD C 13 29.363 0.035 . . . . . A 51 LYS CD . 18844 1 590 . 1 1 51 51 LYS N N 15 127.069 0.143 . . . . . A 51 LYS N . 18844 1 591 . 1 1 52 52 GLY H H 1 8.512 0.009 . . . . . A 52 GLY H . 18844 1 592 . 1 1 52 52 GLY HA2 H 1 4.096 0.006 . . . . . A 52 GLY HA2 . 18844 1 593 . 1 1 52 52 GLY HA3 H 1 3.498 0.006 . . . . . A 52 GLY HA3 . 18844 1 594 . 1 1 52 52 GLY CA C 13 45.810 0.011 . . . . . A 52 GLY CA . 18844 1 595 . 1 1 52 52 GLY N N 15 102.671 0.051 . . . . . A 52 GLY N . 18844 1 596 . 1 1 53 53 LYS H H 1 7.781 0.004 . . . . . A 53 LYS H . 18844 1 597 . 1 1 53 53 LYS HA H 1 4.829 0.005 . . . . . A 53 LYS HA . 18844 1 598 . 1 1 53 53 LYS HB2 H 1 1.808 0.005 . . . . . A 53 LYS HB2 . 18844 1 599 . 1 1 53 53 LYS HB3 H 1 1.654 0.004 . . . . . A 53 LYS HB3 . 18844 1 600 . 1 1 53 53 LYS HG2 H 1 1.415 0.007 . . . . . A 53 LYS HG2 . 18844 1 601 . 1 1 53 53 LYS HG3 H 1 1.364 0.004 . . . . . A 53 LYS HG3 . 18844 1 602 . 1 1 53 53 LYS HD2 H 1 1.643 0.004 . . . . . A 53 LYS HD2 . 18844 1 603 . 1 1 53 53 LYS HD3 H 1 1.643 0.004 . . . . . A 53 LYS HD3 . 18844 1 604 . 1 1 53 53 LYS HE2 H 1 2.944 0.002 . . . . . A 53 LYS HE2 . 18844 1 605 . 1 1 53 53 LYS CA C 13 53.616 0.014 . . . . . A 53 LYS CA . 18844 1 606 . 1 1 53 53 LYS CB C 13 33.940 0.020 . . . . . A 53 LYS CB . 18844 1 607 . 1 1 53 53 LYS CG C 13 24.975 0.035 . . . . . A 53 LYS CG . 18844 1 608 . 1 1 53 53 LYS CD C 13 29.251 0.024 . . . . . A 53 LYS CD . 18844 1 609 . 1 1 53 53 LYS N N 15 121.307 0.026 . . . . . A 53 LYS N . 18844 1 610 . 1 1 54 54 PRO HA H 1 4.376 0.004 . . . . . A 54 PRO HA . 18844 1 611 . 1 1 54 54 PRO HB2 H 1 1.799 0.006 . . . . . A 54 PRO HB2 . 18844 1 612 . 1 1 54 54 PRO HB3 H 1 2.329 0.006 . . . . . A 54 PRO HB3 . 18844 1 613 . 1 1 54 54 PRO HG2 H 1 2.111 0.006 . . . . . A 54 PRO HG2 . 18844 1 614 . 1 1 54 54 PRO HG3 H 1 1.911 0.002 . . . . . A 54 PRO HG3 . 18844 1 615 . 1 1 54 54 PRO HD2 H 1 3.831 0.004 . . . . . A 54 PRO HD2 . 18844 1 616 . 1 1 54 54 PRO HD3 H 1 3.540 0.006 . . . . . A 54 PRO HD3 . 18844 1 617 . 1 1 54 54 PRO CA C 13 63.817 0.017 . . . . . A 54 PRO CA . 18844 1 618 . 1 1 54 54 PRO CB C 13 32.151 0.031 . . . . . A 54 PRO CB . 18844 1 619 . 1 1 54 54 PRO CG C 13 28.450 0.030 . . . . . A 54 PRO CG . 18844 1 620 . 1 1 54 54 PRO CD C 13 50.874 0.016 . . . . . A 54 PRO CD . 18844 1 621 . 1 1 55 55 ALA H H 1 8.114 0.003 . . . . . A 55 ALA H . 18844 1 622 . 1 1 55 55 ALA HA H 1 4.138 0.004 . . . . . A 55 ALA HA . 18844 1 623 . 1 1 55 55 ALA HB1 H 1 1.107 0.004 . . . . . A 55 ALA HB1 . 18844 1 624 . 1 1 55 55 ALA HB2 H 1 1.107 0.004 . . . . . A 55 ALA HB2 . 18844 1 625 . 1 1 55 55 ALA HB3 H 1 1.107 0.004 . . . . . A 55 ALA HB3 . 18844 1 626 . 1 1 55 55 ALA CA C 13 52.664 0.031 . . . . . A 55 ALA CA . 18844 1 627 . 1 1 55 55 ALA CB C 13 20.044 0.023 . . . . . A 55 ALA CB . 18844 1 628 . 1 1 55 55 ALA N N 15 125.654 0.028 . . . . . A 55 ALA N . 18844 1 629 . 1 1 56 56 GLU H H 1 8.179 0.004 . . . . . A 56 GLU H . 18844 1 630 . 1 1 56 56 GLU HA H 1 4.215 0.005 . . . . . A 56 GLU HA . 18844 1 631 . 1 1 56 56 GLU HB2 H 1 2.264 0.008 . . . . . A 56 GLU HB2 . 18844 1 632 . 1 1 56 56 GLU HB3 H 1 1.911 0.005 . . . . . A 56 GLU HB3 . 18844 1 633 . 1 1 56 56 GLU HG2 H 1 2.372 0.003 . . . . . A 56 GLU HG2 . 18844 1 634 . 1 1 56 56 GLU HG3 H 1 2.288 0.005 . . . . . A 56 GLU HG3 . 18844 1 635 . 1 1 56 56 GLU CA C 13 56.089 0.020 . . . . . A 56 GLU CA . 18844 1 636 . 1 1 56 56 GLU CB C 13 31.086 0.024 . . . . . A 56 GLU CB . 18844 1 637 . 1 1 56 56 GLU CG C 13 36.809 0.010 . . . . . A 56 GLU CG . 18844 1 638 . 1 1 56 56 GLU N N 15 122.313 0.037 . . . . . A 56 GLU N . 18844 1 639 . 1 1 57 57 ASN H H 1 8.504 0.003 . . . . . A 57 ASN H . 18844 1 640 . 1 1 57 57 ASN HA H 1 4.229 0.004 . . . . . A 57 ASN HA . 18844 1 641 . 1 1 57 57 ASN HB2 H 1 2.792 0.005 . . . . . A 57 ASN HB2 . 18844 1 642 . 1 1 57 57 ASN HB3 H 1 2.631 0.010 . . . . . A 57 ASN HB3 . 18844 1 643 . 1 1 57 57 ASN CA C 13 55.199 0.021 . . . . . A 57 ASN CA . 18844 1 644 . 1 1 57 57 ASN CB C 13 39.227 0.021 . . . . . A 57 ASN CB . 18844 1 645 . 1 1 57 57 ASN N N 15 115.140 0.048 . . . . . A 57 ASN N . 18844 1 646 . 1 1 58 58 ASP H H 1 8.198 0.005 . . . . . A 58 ASP H . 18844 1 647 . 1 1 58 58 ASP HA H 1 4.488 0.004 . . . . . A 58 ASP HA . 18844 1 648 . 1 1 58 58 ASP HB2 H 1 2.741 0.003 . . . . . A 58 ASP HB2 . 18844 1 649 . 1 1 58 58 ASP HB3 H 1 2.522 0.003 . . . . . A 58 ASP HB3 . 18844 1 650 . 1 1 58 58 ASP CA C 13 53.608 0.047 . . . . . A 58 ASP CA . 18844 1 651 . 1 1 58 58 ASP CB C 13 40.304 0.060 . . . . . A 58 ASP CB . 18844 1 652 . 1 1 58 58 ASP N N 15 112.832 0.035 . . . . . A 58 ASP N . 18844 1 653 . 1 1 59 59 VAL H H 1 7.353 0.003 . . . . . A 59 VAL H . 18844 1 654 . 1 1 59 59 VAL HA H 1 3.593 0.009 . . . . . A 59 VAL HA . 18844 1 655 . 1 1 59 59 VAL HB H 1 2.024 0.005 . . . . . A 59 VAL HB . 18844 1 656 . 1 1 59 59 VAL HG11 H 1 0.975 0.002 . . . . . A 59 VAL HG11 . 18844 1 657 . 1 1 59 59 VAL HG12 H 1 0.975 0.002 . . . . . A 59 VAL HG12 . 18844 1 658 . 1 1 59 59 VAL HG13 H 1 0.975 0.002 . . . . . A 59 VAL HG13 . 18844 1 659 . 1 1 59 59 VAL HG21 H 1 0.866 0.005 . . . . . A 59 VAL HG21 . 18844 1 660 . 1 1 59 59 VAL HG22 H 1 0.866 0.005 . . . . . A 59 VAL HG22 . 18844 1 661 . 1 1 59 59 VAL HG23 H 1 0.866 0.005 . . . . . A 59 VAL HG23 . 18844 1 662 . 1 1 59 59 VAL CA C 13 63.840 0.017 . . . . . A 59 VAL CA . 18844 1 663 . 1 1 59 59 VAL CB C 13 32.322 0.084 . . . . . A 59 VAL CB . 18844 1 664 . 1 1 59 59 VAL CG1 C 13 24.794 0.008 . . . . . A 59 VAL CG1 . 18844 1 665 . 1 1 59 59 VAL CG2 C 13 21.657 0.009 . . . . . A 59 VAL CG2 . 18844 1 666 . 1 1 59 59 VAL N N 15 122.073 0.032 . . . . . A 59 VAL N . 18844 1 667 . 1 1 60 60 LYS H H 1 8.339 0.003 . . . . . A 60 LYS H . 18844 1 668 . 1 1 60 60 LYS HA H 1 4.447 0.006 . . . . . A 60 LYS HA . 18844 1 669 . 1 1 60 60 LYS HB2 H 1 2.066 0.006 . . . . . A 60 LYS HB2 . 18844 1 670 . 1 1 60 60 LYS HB3 H 1 1.694 0.005 . . . . . A 60 LYS HB3 . 18844 1 671 . 1 1 60 60 LYS HG2 H 1 1.540 0.010 . . . . . A 60 LYS HG2 . 18844 1 672 . 1 1 60 60 LYS HG3 H 1 1.317 0.008 . . . . . A 60 LYS HG3 . 18844 1 673 . 1 1 60 60 LYS HD2 H 1 1.626 0.007 . . . . . A 60 LYS HD2 . 18844 1 674 . 1 1 60 60 LYS HD3 H 1 1.626 0.007 . . . . . A 60 LYS HD3 . 18844 1 675 . 1 1 60 60 LYS HE2 H 1 2.962 0.004 . . . . . A 60 LYS HE2 . 18844 1 676 . 1 1 60 60 LYS CA C 13 56.185 0.028 . . . . . A 60 LYS CA . 18844 1 677 . 1 1 60 60 LYS CB C 13 33.105 0.043 . . . . . A 60 LYS CB . 18844 1 678 . 1 1 60 60 LYS CG C 13 26.283 0.017 . . . . . A 60 LYS CG . 18844 1 679 . 1 1 60 60 LYS CD C 13 29.890 0.000 . . . . . A 60 LYS CD . 18844 1 680 . 1 1 60 60 LYS N N 15 125.064 0.027 . . . . . A 60 LYS N . 18844 1 681 . 1 1 61 61 LEU H H 1 9.423 0.006 . . . . . A 61 LEU H . 18844 1 682 . 1 1 61 61 LEU HA H 1 3.776 0.007 . . . . . A 61 LEU HA . 18844 1 683 . 1 1 61 61 LEU HB2 H 1 1.754 0.006 . . . . . A 61 LEU HB2 . 18844 1 684 . 1 1 61 61 LEU HB3 H 1 1.044 0.004 . . . . . A 61 LEU HB3 . 18844 1 685 . 1 1 61 61 LEU HG H 1 1.392 0.006 . . . . . A 61 LEU HG . 18844 1 686 . 1 1 61 61 LEU HD11 H 1 0.683 0.004 . . . . . A 61 LEU HD11 . 18844 1 687 . 1 1 61 61 LEU HD12 H 1 0.683 0.004 . . . . . A 61 LEU HD12 . 18844 1 688 . 1 1 61 61 LEU HD13 H 1 0.683 0.004 . . . . . A 61 LEU HD13 . 18844 1 689 . 1 1 61 61 LEU HD21 H 1 0.509 0.005 . . . . . A 61 LEU HD21 . 18844 1 690 . 1 1 61 61 LEU HD22 H 1 0.509 0.005 . . . . . A 61 LEU HD22 . 18844 1 691 . 1 1 61 61 LEU HD23 H 1 0.509 0.005 . . . . . A 61 LEU HD23 . 18844 1 692 . 1 1 61 61 LEU CA C 13 57.987 0.018 . . . . . A 61 LEU CA . 18844 1 693 . 1 1 61 61 LEU CB C 13 40.832 0.040 . . . . . A 61 LEU CB . 18844 1 694 . 1 1 61 61 LEU CG C 13 27.807 0.014 . . . . . A 61 LEU CG . 18844 1 695 . 1 1 61 61 LEU CD1 C 13 26.090 0.001 . . . . . A 61 LEU CD1 . 18844 1 696 . 1 1 61 61 LEU CD2 C 13 22.557 0.015 . . . . . A 61 LEU CD2 . 18844 1 697 . 1 1 61 61 LEU N N 15 121.612 0.031 . . . . . A 61 LEU N . 18844 1 698 . 1 1 62 62 GLY H H 1 9.107 0.009 . . . . . A 62 GLY H . 18844 1 699 . 1 1 62 62 GLY HA2 H 1 3.994 0.005 . . . . . A 62 GLY HA2 . 18844 1 700 . 1 1 62 62 GLY HA3 H 1 3.865 0.005 . . . . . A 62 GLY HA3 . 18844 1 701 . 1 1 62 62 GLY CA C 13 46.772 0.026 . . . . . A 62 GLY CA . 18844 1 702 . 1 1 62 62 GLY N N 15 104.008 0.036 . . . . . A 62 GLY N . 18844 1 703 . 1 1 63 63 ALA H H 1 7.755 0.008 . . . . . A 63 ALA H . 18844 1 704 . 1 1 63 63 ALA HA H 1 4.273 0.006 . . . . . A 63 ALA HA . 18844 1 705 . 1 1 63 63 ALA HB1 H 1 1.471 0.006 . . . . . A 63 ALA HB1 . 18844 1 706 . 1 1 63 63 ALA HB2 H 1 1.471 0.006 . . . . . A 63 ALA HB2 . 18844 1 707 . 1 1 63 63 ALA HB3 H 1 1.471 0.006 . . . . . A 63 ALA HB3 . 18844 1 708 . 1 1 63 63 ALA CA C 13 53.421 0.034 . . . . . A 63 ALA CA . 18844 1 709 . 1 1 63 63 ALA CB C 13 18.816 0.019 . . . . . A 63 ALA CB . 18844 1 710 . 1 1 63 63 ALA N N 15 122.025 0.031 . . . . . A 63 ALA N . 18844 1 711 . 1 1 64 64 LEU H H 1 7.214 0.006 . . . . . A 64 LEU H . 18844 1 712 . 1 1 64 64 LEU HA H 1 4.068 0.006 . . . . . A 64 LEU HA . 18844 1 713 . 1 1 64 64 LEU HB2 H 1 1.492 0.004 . . . . . A 64 LEU HB2 . 18844 1 714 . 1 1 64 64 LEU HB3 H 1 1.862 0.005 . . . . . A 64 LEU HB3 . 18844 1 715 . 1 1 64 64 LEU HG H 1 1.646 0.006 . . . . . A 64 LEU HG . 18844 1 716 . 1 1 64 64 LEU HD11 H 1 0.744 0.003 . . . . . A 64 LEU HD11 . 18844 1 717 . 1 1 64 64 LEU HD12 H 1 0.744 0.003 . . . . . A 64 LEU HD12 . 18844 1 718 . 1 1 64 64 LEU HD13 H 1 0.744 0.003 . . . . . A 64 LEU HD13 . 18844 1 719 . 1 1 64 64 LEU HD21 H 1 0.594 0.005 . . . . . A 64 LEU HD21 . 18844 1 720 . 1 1 64 64 LEU HD22 H 1 0.594 0.005 . . . . . A 64 LEU HD22 . 18844 1 721 . 1 1 64 64 LEU HD23 H 1 0.594 0.005 . . . . . A 64 LEU HD23 . 18844 1 722 . 1 1 64 64 LEU CA C 13 55.567 0.021 . . . . . A 64 LEU CA . 18844 1 723 . 1 1 64 64 LEU CB C 13 42.136 0.048 . . . . . A 64 LEU CB . 18844 1 724 . 1 1 64 64 LEU CG C 13 26.740 0.001 . . . . . A 64 LEU CG . 18844 1 725 . 1 1 64 64 LEU CD1 C 13 27.496 0.014 . . . . . A 64 LEU CD1 . 18844 1 726 . 1 1 64 64 LEU CD2 C 13 23.924 0.035 . . . . . A 64 LEU CD2 . 18844 1 727 . 1 1 64 64 LEU N N 15 115.454 0.049 . . . . . A 64 LEU N . 18844 1 728 . 1 1 65 65 LYS H H 1 7.642 0.009 . . . . . A 65 LYS H . 18844 1 729 . 1 1 65 65 LYS HA H 1 3.838 0.004 . . . . . A 65 LYS HA . 18844 1 730 . 1 1 65 65 LYS HB2 H 1 1.917 0.007 . . . . . A 65 LYS HB2 . 18844 1 731 . 1 1 65 65 LYS HB3 H 1 1.745 0.003 . . . . . A 65 LYS HB3 . 18844 1 732 . 1 1 65 65 LYS HG2 H 1 1.320 0.005 . . . . . A 65 LYS HG2 . 18844 1 733 . 1 1 65 65 LYS HG3 H 1 1.248 0.015 . . . . . A 65 LYS HG3 . 18844 1 734 . 1 1 65 65 LYS HD2 H 1 1.637 0.005 . . . . . A 65 LYS HD2 . 18844 1 735 . 1 1 65 65 LYS HD3 H 1 1.596 0.002 . . . . . A 65 LYS HD3 . 18844 1 736 . 1 1 65 65 LYS HE2 H 1 2.927 0.005 . . . . . A 65 LYS HE2 . 18844 1 737 . 1 1 65 65 LYS CA C 13 56.737 0.048 . . . . . A 65 LYS CA . 18844 1 738 . 1 1 65 65 LYS CB C 13 29.307 0.027 . . . . . A 65 LYS CB . 18844 1 739 . 1 1 65 65 LYS CG C 13 25.112 0.009 . . . . . A 65 LYS CG . 18844 1 740 . 1 1 65 65 LYS CD C 13 29.560 0.010 . . . . . A 65 LYS CD . 18844 1 741 . 1 1 65 65 LYS N N 15 114.830 0.075 . . . . . A 65 LYS N . 18844 1 742 . 1 1 66 66 LEU H H 1 8.516 0.007 . . . . . A 66 LEU H . 18844 1 743 . 1 1 66 66 LEU HA H 1 4.163 0.004 . . . . . A 66 LEU HA . 18844 1 744 . 1 1 66 66 LEU HB2 H 1 1.580 0.006 . . . . . A 66 LEU HB2 . 18844 1 745 . 1 1 66 66 LEU HB3 H 1 1.229 0.005 . . . . . A 66 LEU HB3 . 18844 1 746 . 1 1 66 66 LEU HG H 1 1.517 0.004 . . . . . A 66 LEU HG . 18844 1 747 . 1 1 66 66 LEU HD11 H 1 0.729 0.003 . . . . . A 66 LEU HD11 . 18844 1 748 . 1 1 66 66 LEU HD12 H 1 0.729 0.003 . . . . . A 66 LEU HD12 . 18844 1 749 . 1 1 66 66 LEU HD13 H 1 0.729 0.003 . . . . . A 66 LEU HD13 . 18844 1 750 . 1 1 66 66 LEU HD21 H 1 0.748 0.009 . . . . . A 66 LEU HD21 . 18844 1 751 . 1 1 66 66 LEU HD22 H 1 0.748 0.009 . . . . . A 66 LEU HD22 . 18844 1 752 . 1 1 66 66 LEU HD23 H 1 0.748 0.009 . . . . . A 66 LEU HD23 . 18844 1 753 . 1 1 66 66 LEU CA C 13 54.847 0.027 . . . . . A 66 LEU CA . 18844 1 754 . 1 1 66 66 LEU CB C 13 42.712 0.033 . . . . . A 66 LEU CB . 18844 1 755 . 1 1 66 66 LEU CG C 13 26.925 0.019 . . . . . A 66 LEU CG . 18844 1 756 . 1 1 66 66 LEU CD1 C 13 25.611 0.020 . . . . . A 66 LEU CD1 . 18844 1 757 . 1 1 66 66 LEU CD2 C 13 23.347 0.058 . . . . . A 66 LEU CD2 . 18844 1 758 . 1 1 66 66 LEU N N 15 119.305 0.023 . . . . . A 66 LEU N . 18844 1 759 . 1 1 67 67 LYS H H 1 7.955 0.008 . . . . . A 67 LYS H . 18844 1 760 . 1 1 67 67 LYS HA H 1 4.497 0.006 . . . . . A 67 LYS HA . 18844 1 761 . 1 1 67 67 LYS HB2 H 1 1.720 0.008 . . . . . A 67 LYS HB2 . 18844 1 762 . 1 1 67 67 LYS HB3 H 1 1.537 0.004 . . . . . A 67 LYS HB3 . 18844 1 763 . 1 1 67 67 LYS HG2 H 1 1.522 0.002 . . . . . A 67 LYS HG2 . 18844 1 764 . 1 1 67 67 LYS HG3 H 1 1.426 0.002 . . . . . A 67 LYS HG3 . 18844 1 765 . 1 1 67 67 LYS HE2 H 1 2.936 0.002 . . . . . A 67 LYS HE2 . 18844 1 766 . 1 1 67 67 LYS CA C 13 54.152 0.026 . . . . . A 67 LYS CA . 18844 1 767 . 1 1 67 67 LYS CB C 13 31.999 0.009 . . . . . A 67 LYS CB . 18844 1 768 . 1 1 67 67 LYS CG C 13 25.343 0.013 . . . . . A 67 LYS CG . 18844 1 769 . 1 1 67 67 LYS N N 15 121.480 0.057 . . . . . A 67 LYS N . 18844 1 770 . 1 1 68 68 PRO HA H 1 4.169 0.004 . . . . . A 68 PRO HA . 18844 1 771 . 1 1 68 68 PRO HB2 H 1 1.796 0.005 . . . . . A 68 PRO HB2 . 18844 1 772 . 1 1 68 68 PRO HB3 H 1 2.184 0.004 . . . . . A 68 PRO HB3 . 18844 1 773 . 1 1 68 68 PRO HG2 H 1 2.075 0.005 . . . . . A 68 PRO HG2 . 18844 1 774 . 1 1 68 68 PRO HG3 H 1 1.956 0.002 . . . . . A 68 PRO HG3 . 18844 1 775 . 1 1 68 68 PRO HD2 H 1 3.774 0.004 . . . . . A 68 PRO HD2 . 18844 1 776 . 1 1 68 68 PRO HD3 H 1 3.544 0.011 . . . . . A 68 PRO HD3 . 18844 1 777 . 1 1 68 68 PRO CA C 13 64.389 0.040 . . . . . A 68 PRO CA . 18844 1 778 . 1 1 68 68 PRO CB C 13 32.214 0.030 . . . . . A 68 PRO CB . 18844 1 779 . 1 1 68 68 PRO CG C 13 28.240 0.000 . . . . . A 68 PRO CG . 18844 1 780 . 1 1 68 68 PRO CD C 13 50.767 0.019 . . . . . A 68 PRO CD . 18844 1 781 . 1 1 69 69 ASN H H 1 8.966 0.010 . . . . . A 69 ASN H . 18844 1 782 . 1 1 69 69 ASN HA H 1 3.962 0.009 . . . . . A 69 ASN HA . 18844 1 783 . 1 1 69 69 ASN HB2 H 1 2.869 0.003 . . . . . A 69 ASN HB2 . 18844 1 784 . 1 1 69 69 ASN HB3 H 1 2.791 0.004 . . . . . A 69 ASN HB3 . 18844 1 785 . 1 1 69 69 ASN CA C 13 55.021 0.039 . . . . . A 69 ASN CA . 18844 1 786 . 1 1 69 69 ASN CB C 13 37.047 0.032 . . . . . A 69 ASN CB . 18844 1 787 . 1 1 69 69 ASN N N 15 115.414 0.020 . . . . . A 69 ASN N . 18844 1 788 . 1 1 70 70 THR H H 1 7.712 0.004 . . . . . A 70 THR H . 18844 1 789 . 1 1 70 70 THR HA H 1 3.949 0.006 . . . . . A 70 THR HA . 18844 1 790 . 1 1 70 70 THR HB H 1 3.988 0.005 . . . . . A 70 THR HB . 18844 1 791 . 1 1 70 70 THR HG21 H 1 1.141 0.004 . . . . . A 70 THR HG21 . 18844 1 792 . 1 1 70 70 THR HG22 H 1 1.141 0.004 . . . . . A 70 THR HG22 . 18844 1 793 . 1 1 70 70 THR HG23 H 1 1.141 0.004 . . . . . A 70 THR HG23 . 18844 1 794 . 1 1 70 70 THR CA C 13 65.247 0.042 . . . . . A 70 THR CA . 18844 1 795 . 1 1 70 70 THR CB C 13 70.132 0.091 . . . . . A 70 THR CB . 18844 1 796 . 1 1 70 70 THR CG2 C 13 21.760 0.001 . . . . . A 70 THR CG2 . 18844 1 797 . 1 1 70 70 THR N N 15 115.426 0.034 . . . . . A 70 THR N . 18844 1 798 . 1 1 71 71 LYS H H 1 8.284 0.007 . . . . . A 71 LYS H . 18844 1 799 . 1 1 71 71 LYS HA H 1 5.179 0.007 . . . . . A 71 LYS HA . 18844 1 800 . 1 1 71 71 LYS HB2 H 1 1.670 0.004 . . . . . A 71 LYS HB2 . 18844 1 801 . 1 1 71 71 LYS HB3 H 1 1.398 0.007 . . . . . A 71 LYS HB3 . 18844 1 802 . 1 1 71 71 LYS HG2 H 1 1.358 0.005 . . . . . A 71 LYS HG2 . 18844 1 803 . 1 1 71 71 LYS HG3 H 1 1.080 0.004 . . . . . A 71 LYS HG3 . 18844 1 804 . 1 1 71 71 LYS HD2 H 1 1.514 0.003 . . . . . A 71 LYS HD2 . 18844 1 805 . 1 1 71 71 LYS HD3 H 1 1.450 0.002 . . . . . A 71 LYS HD3 . 18844 1 806 . 1 1 71 71 LYS HE2 H 1 2.744 0.002 . . . . . A 71 LYS HE2 . 18844 1 807 . 1 1 71 71 LYS CA C 13 55.340 0.025 . . . . . A 71 LYS CA . 18844 1 808 . 1 1 71 71 LYS CB C 13 33.729 0.065 . . . . . A 71 LYS CB . 18844 1 809 . 1 1 71 71 LYS CG C 13 25.792 0.010 . . . . . A 71 LYS CG . 18844 1 810 . 1 1 71 71 LYS CD C 13 30.205 0.016 . . . . . A 71 LYS CD . 18844 1 811 . 1 1 71 71 LYS N N 15 124.603 0.036 . . . . . A 71 LYS N . 18844 1 812 . 1 1 72 72 ILE H H 1 9.142 0.006 . . . . . A 72 ILE H . 18844 1 813 . 1 1 72 72 ILE HA H 1 4.511 0.007 . . . . . A 72 ILE HA . 18844 1 814 . 1 1 72 72 ILE HB H 1 1.957 0.005 . . . . . A 72 ILE HB . 18844 1 815 . 1 1 72 72 ILE HG12 H 1 1.325 0.005 . . . . . A 72 ILE HG12 . 18844 1 816 . 1 1 72 72 ILE HG13 H 1 1.060 0.006 . . . . . A 72 ILE HG13 . 18844 1 817 . 1 1 72 72 ILE HG21 H 1 0.780 0.002 . . . . . A 72 ILE HG21 . 18844 1 818 . 1 1 72 72 ILE HG22 H 1 0.780 0.002 . . . . . A 72 ILE HG22 . 18844 1 819 . 1 1 72 72 ILE HG23 H 1 0.780 0.002 . . . . . A 72 ILE HG23 . 18844 1 820 . 1 1 72 72 ILE HD11 H 1 0.699 0.009 . . . . . A 72 ILE HD11 . 18844 1 821 . 1 1 72 72 ILE HD12 H 1 0.699 0.009 . . . . . A 72 ILE HD12 . 18844 1 822 . 1 1 72 72 ILE HD13 H 1 0.699 0.009 . . . . . A 72 ILE HD13 . 18844 1 823 . 1 1 72 72 ILE CA C 13 59.636 0.028 . . . . . A 72 ILE CA . 18844 1 824 . 1 1 72 72 ILE CB C 13 40.827 0.044 . . . . . A 72 ILE CB . 18844 1 825 . 1 1 72 72 ILE CG1 C 13 27.209 0.023 . . . . . A 72 ILE CG1 . 18844 1 826 . 1 1 72 72 ILE CG2 C 13 17.952 0.012 . . . . . A 72 ILE CG2 . 18844 1 827 . 1 1 72 72 ILE CD1 C 13 14.373 0.021 . . . . . A 72 ILE CD1 . 18844 1 828 . 1 1 72 72 ILE N N 15 123.505 0.061 . . . . . A 72 ILE N . 18844 1 829 . 1 1 73 73 MET H H 1 8.556 0.006 . . . . . A 73 MET H . 18844 1 830 . 1 1 73 73 MET HA H 1 5.122 0.004 . . . . . A 73 MET HA . 18844 1 831 . 1 1 73 73 MET HB2 H 1 2.009 0.006 . . . . . A 73 MET HB2 . 18844 1 832 . 1 1 73 73 MET HB3 H 1 2.009 0.006 . . . . . A 73 MET HB3 . 18844 1 833 . 1 1 73 73 MET HG2 H 1 2.584 0.003 . . . . . A 73 MET HG2 . 18844 1 834 . 1 1 73 73 MET HG3 H 1 2.487 0.002 . . . . . A 73 MET HG3 . 18844 1 835 . 1 1 73 73 MET CA C 13 54.949 0.049 . . . . . A 73 MET CA . 18844 1 836 . 1 1 73 73 MET CB C 13 35.143 0.039 . . . . . A 73 MET CB . 18844 1 837 . 1 1 73 73 MET CG C 13 32.963 0.000 . . . . . A 73 MET CG . 18844 1 838 . 1 1 73 73 MET N N 15 123.090 0.039 . . . . . A 73 MET N . 18844 1 839 . 1 1 74 74 MET H H 1 8.924 0.005 . . . . . A 74 MET H . 18844 1 840 . 1 1 74 74 MET HA H 1 5.288 0.010 . . . . . A 74 MET HA . 18844 1 841 . 1 1 74 74 MET HB2 H 1 1.908 0.006 . . . . . A 74 MET HB2 . 18844 1 842 . 1 1 74 74 MET HB3 H 1 1.532 0.006 . . . . . A 74 MET HB3 . 18844 1 843 . 1 1 74 74 MET HG2 H 1 2.260 0.002 . . . . . A 74 MET HG2 . 18844 1 844 . 1 1 74 74 MET HG3 H 1 2.087 0.007 . . . . . A 74 MET HG3 . 18844 1 845 . 1 1 74 74 MET CA C 13 54.862 0.046 . . . . . A 74 MET CA . 18844 1 846 . 1 1 74 74 MET CB C 13 36.294 0.029 . . . . . A 74 MET CB . 18844 1 847 . 1 1 74 74 MET CG C 13 33.265 0.025 . . . . . A 74 MET CG . 18844 1 848 . 1 1 74 74 MET N N 15 124.481 0.047 . . . . . A 74 MET N . 18844 1 849 . 1 1 75 75 MET H H 1 9.112 0.003 . . . . . A 75 MET H . 18844 1 850 . 1 1 75 75 MET HA H 1 5.093 0.006 . . . . . A 75 MET HA . 18844 1 851 . 1 1 75 75 MET HB2 H 1 2.180 0.009 . . . . . A 75 MET HB2 . 18844 1 852 . 1 1 75 75 MET HB3 H 1 1.934 0.004 . . . . . A 75 MET HB3 . 18844 1 853 . 1 1 75 75 MET HG2 H 1 2.583 0.001 . . . . . A 75 MET HG2 . 18844 1 854 . 1 1 75 75 MET HG3 H 1 2.512 0.002 . . . . . A 75 MET HG3 . 18844 1 855 . 1 1 75 75 MET CA C 13 54.265 0.062 . . . . . A 75 MET CA . 18844 1 856 . 1 1 75 75 MET CB C 13 35.566 0.039 . . . . . A 75 MET CB . 18844 1 857 . 1 1 75 75 MET CG C 13 32.629 0.002 . . . . . A 75 MET CG . 18844 1 858 . 1 1 75 75 MET N N 15 123.963 0.043 . . . . . A 75 MET N . 18844 1 859 . 1 1 76 76 GLY H H 1 8.711 0.004 . . . . . A 76 GLY H . 18844 1 860 . 1 1 76 76 GLY HA2 H 1 4.233 0.009 . . . . . A 76 GLY HA2 . 18844 1 861 . 1 1 76 76 GLY HA3 H 1 4.233 0.009 . . . . . A 76 GLY HA3 . 18844 1 862 . 1 1 76 76 GLY CA C 13 45.901 0.014 . . . . . A 76 GLY CA . 18844 1 863 . 1 1 76 76 GLY N N 15 109.773 0.024 . . . . . A 76 GLY N . 18844 1 864 . 1 1 77 77 THR H H 1 8.280 0.006 . . . . . A 77 THR H . 18844 1 865 . 1 1 77 77 THR HA H 1 4.787 0.003 . . . . . A 77 THR HA . 18844 1 866 . 1 1 77 77 THR HB H 1 4.207 0.004 . . . . . A 77 THR HB . 18844 1 867 . 1 1 77 77 THR HG21 H 1 1.207 0.003 . . . . . A 77 THR HG21 . 18844 1 868 . 1 1 77 77 THR HG22 H 1 1.207 0.003 . . . . . A 77 THR HG22 . 18844 1 869 . 1 1 77 77 THR HG23 H 1 1.207 0.003 . . . . . A 77 THR HG23 . 18844 1 870 . 1 1 77 77 THR CA C 13 60.728 0.022 . . . . . A 77 THR CA . 18844 1 871 . 1 1 77 77 THR CB C 13 71.481 0.067 . . . . . A 77 THR CB . 18844 1 872 . 1 1 77 77 THR CG2 C 13 22.167 0.005 . . . . . A 77 THR CG2 . 18844 1 873 . 1 1 77 77 THR N N 15 113.345 0.091 . . . . . A 77 THR N . 18844 1 874 . 1 1 78 78 ARG H H 1 8.852 0.004 . . . . . A 78 ARG H . 18844 1 875 . 1 1 78 78 ARG HA H 1 4.148 0.007 . . . . . A 78 ARG HA . 18844 1 876 . 1 1 78 78 ARG HB2 H 1 1.864 0.002 . . . . . A 78 ARG HB2 . 18844 1 877 . 1 1 78 78 ARG HB3 H 1 1.755 0.004 . . . . . A 78 ARG HB3 . 18844 1 878 . 1 1 78 78 ARG HG2 H 1 1.629 0.002 . . . . . A 78 ARG HG2 . 18844 1 879 . 1 1 78 78 ARG HG3 H 1 1.555 0.003 . . . . . A 78 ARG HG3 . 18844 1 880 . 1 1 78 78 ARG HD2 H 1 3.263 0.004 . . . . . A 78 ARG HD2 . 18844 1 881 . 1 1 78 78 ARG HD3 H 1 3.263 0.004 . . . . . A 78 ARG HD3 . 18844 1 882 . 1 1 78 78 ARG CA C 13 56.881 0.022 . . . . . A 78 ARG CA . 18844 1 883 . 1 1 78 78 ARG CB C 13 31.607 0.039 . . . . . A 78 ARG CB . 18844 1 884 . 1 1 78 78 ARG CG C 13 27.820 0.047 . . . . . A 78 ARG CG . 18844 1 885 . 1 1 78 78 ARG N N 15 122.844 0.066 . . . . . A 78 ARG N . 18844 1 886 . 1 1 79 79 GLU H H 1 8.300 0.003 . . . . . A 79 GLU H . 18844 1 887 . 1 1 79 79 GLU HA H 1 4.206 0.005 . . . . . A 79 GLU HA . 18844 1 888 . 1 1 79 79 GLU HB2 H 1 2.027 0.004 . . . . . A 79 GLU HB2 . 18844 1 889 . 1 1 79 79 GLU HB3 H 1 1.869 0.004 . . . . . A 79 GLU HB3 . 18844 1 890 . 1 1 79 79 GLU HG2 H 1 2.209 0.002 . . . . . A 79 GLU HG2 . 18844 1 891 . 1 1 79 79 GLU HG3 H 1 2.209 0.002 . . . . . A 79 GLU HG3 . 18844 1 892 . 1 1 79 79 GLU CA C 13 57.007 0.051 . . . . . A 79 GLU CA . 18844 1 893 . 1 1 79 79 GLU CB C 13 30.764 0.048 . . . . . A 79 GLU CB . 18844 1 894 . 1 1 79 79 GLU CG C 13 30.878 0.018 . . . . . A 79 GLU CG . 18844 1 895 . 1 1 79 79 GLU N N 15 122.181 0.073 . . . . . A 79 GLU N . 18844 1 896 . 1 1 80 80 GLU H H 1 8.015 0.005 . . . . . A 80 GLU H . 18844 1 897 . 1 1 80 80 GLU HA H 1 4.049 0.002 . . . . . A 80 GLU HA . 18844 1 898 . 1 1 80 80 GLU CA C 13 58.328 0.000 . . . . . A 80 GLU CA . 18844 1 899 . 1 1 80 80 GLU CB C 13 31.287 0.000 . . . . . A 80 GLU CB . 18844 1 900 . 1 1 80 80 GLU N N 15 126.965 0.071 . . . . . A 80 GLU N . 18844 1 stop_ save_