data_16665 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16665 _Entry.Title ; Solution NMR structure of Sterol Carrier Protein - 2 from Aedes aegypti (AeSCP-2) complex with C16 fatty acid (palmitate) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-01-04 _Entry.Accession_date 2010-01-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 'Kiran Kumar' Singarapu . . . 16665 2 James Radek . T. . 16665 3 Marco Tonelli . . . 16665 4 Que Lan . . . 16665 5 John Markley . L. . 16665 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16665 RDCs 1 16665 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 376 16665 '15N chemical shifts' 112 16665 '1H chemical shifts' 818 16665 'residual dipolar couplings' 92 16665 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 3 . . 2010-06-03 2010-04-01 update BMRB 'edit assembly name' 16665 2 . . 2010-05-25 2010-04-01 update BMRB 'complete entry citation' 16665 1 . . 2010-05-05 2010-04-01 original author 'original release' 16665 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16662 'apo Sterol Carrier Protein - 2 from Aedes aegypti (AeSCP-2)' 16665 stop_ save_ ############### # Citations # ############### save_AeSCP-2-PA_citations _Citation.Sf_category citations _Citation.Sf_framecode AeSCP-2-PA_citations _Citation.Entry_ID 16665 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20356842 _Citation.Full_citation . _Citation.Title 'Differences in the Structure and Dynamics of the Apo- and Palmitate-ligated Forms of Aedes aegypti Sterol Carrier Protein 2 (AeSCP-2).' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 285 _Citation.Journal_issue 22 _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 17046 _Citation.Page_last 17053 _Citation.Year 2010 _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 Kiran Singarapu . K. . 16665 1 2 James Radek . T. . 16665 1 3 Marco Tonelli . . . 16665 1 4 John Markley . L. . 16665 1 5 Que Lan . . . 16665 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16665 _Assembly.ID 1 _Assembly.Name AeSCP-2-PA _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $AeSCP-2-PA A . yes native no no . . . 16665 1 2 'PALMITIC ACID' 2 $entity_PLM B . yes native no no . . . 16665 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AeSCP-2-PA _Entity.Sf_category entity _Entity.Sf_framecode AeSCP-2-PA _Entity.Entry_ID 16665 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AeSCP-2-PA _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 ; MSLKSDEVFAKIAKRLESID PANRQVEHVYKFRITQGGKV VKNWVMDLKNVKLVESDDAA EATLTMEDDIMFAIGTGALP AKEAMAQDKMEVDGQVELIF LLEPFIASLK ; _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 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12287.329 _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 16662 . AeSCP-2 . . . . . 100.00 110 100.00 100.00 5.27e-72 . . . . 16665 1 2 no PDB 1PZ4 . "The Structural Determination Of An Insect (Mosquito) Sterol Carrier Protein-2 With A Ligand Bound C16 Fatty Acid At 1.35 A Reso" . . . . . 100.00 116 100.00 100.00 9.03e-72 . . . . 16665 1 3 no PDB 2KSH . "Solution Nmr Structure Of Apo Sterol Carrier Protein - 2 From Aedes Aegypti (Aescp-2)" . . . . . 100.00 110 100.00 100.00 5.27e-72 . . . . 16665 1 4 no PDB 2KSI . "Solution Nmr Structure Of Sterol Carrier Protein - 2 From Aedes Aegypti (Aescp-2) Complex With C16 Fatty Acid (Palmitate)" . . . . . 100.00 110 100.00 100.00 5.27e-72 . . . . 16665 1 5 no GB AAN16385 . "sterol carrier protein 2 variant 2 [Aedes aegypti]" . . . . . 100.00 110 97.27 100.00 1.57e-70 . . . . 16665 1 6 no GB AAN16392 . "sterol carrier protein 2 variant 2 [Aedes aegypti]" . . . . . 100.00 110 98.18 100.00 8.52e-71 . . . . 16665 1 7 no GB AAO34708 . "sterol carrier protein 2 [Aedes aegypti]" . . . . . 100.00 110 100.00 100.00 5.27e-72 . . . . 16665 1 8 no GB AAO43438 . "sterol carrier protein 2 variant 2 [Culex quinquefasciatus]" . . . . . 100.00 110 99.09 100.00 1.83e-71 . . . . 16665 1 9 no GB AAQ08007 . "sterol carrier protein-2 [Aedes aegypti]" . . . . . 100.00 110 100.00 100.00 5.27e-72 . . . . 16665 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 . 16665 1 2 . SER . 16665 1 3 . LEU . 16665 1 4 . LYS . 16665 1 5 . SER . 16665 1 6 . ASP . 16665 1 7 . GLU . 16665 1 8 . VAL . 16665 1 9 . PHE . 16665 1 10 . ALA . 16665 1 11 . LYS . 16665 1 12 . ILE . 16665 1 13 . ALA . 16665 1 14 . LYS . 16665 1 15 . ARG . 16665 1 16 . LEU . 16665 1 17 . GLU . 16665 1 18 . SER . 16665 1 19 . ILE . 16665 1 20 . ASP . 16665 1 21 . PRO . 16665 1 22 . ALA . 16665 1 23 . ASN . 16665 1 24 . ARG . 16665 1 25 . GLN . 16665 1 26 . VAL . 16665 1 27 . GLU . 16665 1 28 . HIS . 16665 1 29 . VAL . 16665 1 30 . TYR . 16665 1 31 . LYS . 16665 1 32 . PHE . 16665 1 33 . ARG . 16665 1 34 . ILE . 16665 1 35 . THR . 16665 1 36 . GLN . 16665 1 37 . GLY . 16665 1 38 . GLY . 16665 1 39 . LYS . 16665 1 40 . VAL . 16665 1 41 . VAL . 16665 1 42 . LYS . 16665 1 43 . ASN . 16665 1 44 . TRP . 16665 1 45 . VAL . 16665 1 46 . MET . 16665 1 47 . ASP . 16665 1 48 . LEU . 16665 1 49 . LYS . 16665 1 50 . ASN . 16665 1 51 . VAL . 16665 1 52 . LYS . 16665 1 53 . LEU . 16665 1 54 . VAL . 16665 1 55 . GLU . 16665 1 56 . SER . 16665 1 57 . ASP . 16665 1 58 . ASP . 16665 1 59 . ALA . 16665 1 60 . ALA . 16665 1 61 . GLU . 16665 1 62 . ALA . 16665 1 63 . THR . 16665 1 64 . LEU . 16665 1 65 . THR . 16665 1 66 . MET . 16665 1 67 . GLU . 16665 1 68 . ASP . 16665 1 69 . ASP . 16665 1 70 . ILE . 16665 1 71 . MET . 16665 1 72 . PHE . 16665 1 73 . ALA . 16665 1 74 . ILE . 16665 1 75 . GLY . 16665 1 76 . THR . 16665 1 77 . GLY . 16665 1 78 . ALA . 16665 1 79 . LEU . 16665 1 80 . PRO . 16665 1 81 . ALA . 16665 1 82 . LYS . 16665 1 83 . GLU . 16665 1 84 . ALA . 16665 1 85 . MET . 16665 1 86 . ALA . 16665 1 87 . GLN . 16665 1 88 . ASP . 16665 1 89 . LYS . 16665 1 90 . MET . 16665 1 91 . GLU . 16665 1 92 . VAL . 16665 1 93 . ASP . 16665 1 94 . GLY . 16665 1 95 . GLN . 16665 1 96 . VAL . 16665 1 97 . GLU . 16665 1 98 . LEU . 16665 1 99 . ILE . 16665 1 100 . PHE . 16665 1 101 . LEU . 16665 1 102 . LEU . 16665 1 103 . GLU . 16665 1 104 . PRO . 16665 1 105 . PHE . 16665 1 106 . ILE . 16665 1 107 . ALA . 16665 1 108 . SER . 16665 1 109 . LEU . 16665 1 110 . LYS . 16665 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 16665 1 . SER 2 2 16665 1 . LEU 3 3 16665 1 . LYS 4 4 16665 1 . SER 5 5 16665 1 . ASP 6 6 16665 1 . GLU 7 7 16665 1 . VAL 8 8 16665 1 . PHE 9 9 16665 1 . ALA 10 10 16665 1 . LYS 11 11 16665 1 . ILE 12 12 16665 1 . ALA 13 13 16665 1 . LYS 14 14 16665 1 . ARG 15 15 16665 1 . LEU 16 16 16665 1 . GLU 17 17 16665 1 . SER 18 18 16665 1 . ILE 19 19 16665 1 . ASP 20 20 16665 1 . PRO 21 21 16665 1 . ALA 22 22 16665 1 . ASN 23 23 16665 1 . ARG 24 24 16665 1 . GLN 25 25 16665 1 . VAL 26 26 16665 1 . GLU 27 27 16665 1 . HIS 28 28 16665 1 . VAL 29 29 16665 1 . TYR 30 30 16665 1 . LYS 31 31 16665 1 . PHE 32 32 16665 1 . ARG 33 33 16665 1 . ILE 34 34 16665 1 . THR 35 35 16665 1 . GLN 36 36 16665 1 . GLY 37 37 16665 1 . GLY 38 38 16665 1 . LYS 39 39 16665 1 . VAL 40 40 16665 1 . VAL 41 41 16665 1 . LYS 42 42 16665 1 . ASN 43 43 16665 1 . TRP 44 44 16665 1 . VAL 45 45 16665 1 . MET 46 46 16665 1 . ASP 47 47 16665 1 . LEU 48 48 16665 1 . LYS 49 49 16665 1 . ASN 50 50 16665 1 . VAL 51 51 16665 1 . LYS 52 52 16665 1 . LEU 53 53 16665 1 . VAL 54 54 16665 1 . GLU 55 55 16665 1 . SER 56 56 16665 1 . ASP 57 57 16665 1 . ASP 58 58 16665 1 . ALA 59 59 16665 1 . ALA 60 60 16665 1 . GLU 61 61 16665 1 . ALA 62 62 16665 1 . THR 63 63 16665 1 . LEU 64 64 16665 1 . THR 65 65 16665 1 . MET 66 66 16665 1 . GLU 67 67 16665 1 . ASP 68 68 16665 1 . ASP 69 69 16665 1 . ILE 70 70 16665 1 . MET 71 71 16665 1 . PHE 72 72 16665 1 . ALA 73 73 16665 1 . ILE 74 74 16665 1 . GLY 75 75 16665 1 . THR 76 76 16665 1 . GLY 77 77 16665 1 . ALA 78 78 16665 1 . LEU 79 79 16665 1 . PRO 80 80 16665 1 . ALA 81 81 16665 1 . LYS 82 82 16665 1 . GLU 83 83 16665 1 . ALA 84 84 16665 1 . MET 85 85 16665 1 . ALA 86 86 16665 1 . GLN 87 87 16665 1 . ASP 88 88 16665 1 . LYS 89 89 16665 1 . MET 90 90 16665 1 . GLU 91 91 16665 1 . VAL 92 92 16665 1 . ASP 93 93 16665 1 . GLY 94 94 16665 1 . GLN 95 95 16665 1 . VAL 96 96 16665 1 . GLU 97 97 16665 1 . LEU 98 98 16665 1 . ILE 99 99 16665 1 . PHE 100 100 16665 1 . LEU 101 101 16665 1 . LEU 102 102 16665 1 . GLU 103 103 16665 1 . PRO 104 104 16665 1 . PHE 105 105 16665 1 . ILE 106 106 16665 1 . ALA 107 107 16665 1 . SER 108 108 16665 1 . LEU 109 109 16665 1 . LYS 110 110 16665 1 stop_ save_ save_entity_PLM _Entity.Sf_category entity _Entity.Sf_framecode entity_PLM _Entity.Entry_ID 16665 _Entity.ID 2 _Entity.BMRB_code PLM _Entity.Name 'PALMITIC ACID' _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 PLM _Entity.Nonpolymer_comp_label $chem_comp_PLM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 256.424 _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 'PALMITIC ACID' BMRB 16665 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PALMITIC ACID' BMRB 16665 2 PLM 'Three letter code' 16665 2 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 PLM $chem_comp_PLM 16665 2 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 PLM C1 16665 2 2 1 PLM C2 16665 2 3 1 PLM C3 16665 2 4 1 PLM C4 16665 2 5 1 PLM C5 16665 2 6 1 PLM C6 16665 2 7 1 PLM C7 16665 2 8 1 PLM C8 16665 2 9 1 PLM C9 16665 2 10 1 PLM CA 16665 2 11 1 PLM CB 16665 2 12 1 PLM CC 16665 2 13 1 PLM CD 16665 2 14 1 PLM CE 16665 2 15 1 PLM CF 16665 2 16 1 PLM CG 16665 2 17 1 PLM H 16665 2 18 1 PLM H21 16665 2 19 1 PLM H22 16665 2 20 1 PLM H31 16665 2 21 1 PLM H32 16665 2 22 1 PLM H41 16665 2 23 1 PLM H42 16665 2 24 1 PLM H51 16665 2 25 1 PLM H52 16665 2 26 1 PLM H61 16665 2 27 1 PLM H62 16665 2 28 1 PLM H71 16665 2 29 1 PLM H72 16665 2 30 1 PLM H81 16665 2 31 1 PLM H82 16665 2 32 1 PLM H91 16665 2 33 1 PLM H92 16665 2 34 1 PLM HA1 16665 2 35 1 PLM HA2 16665 2 36 1 PLM HB1 16665 2 37 1 PLM HB2 16665 2 38 1 PLM HC1 16665 2 39 1 PLM HC2 16665 2 40 1 PLM HD1 16665 2 41 1 PLM HD2 16665 2 42 1 PLM HE1 16665 2 43 1 PLM HE2 16665 2 44 1 PLM HF1 16665 2 45 1 PLM HF2 16665 2 46 1 PLM HG1 16665 2 47 1 PLM HG2 16665 2 48 1 PLM HG3 16665 2 49 1 PLM O1 16665 2 50 1 PLM O2 16665 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16665 _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 $AeSCP-2-PA . 7159 organism . 'Aedes aegypti' 'yellow fever mosquito' . . Eukaryota Metazoa Aedes aegypti . . . . . . . . . . . . . . . . . . . . . 16665 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 16665 _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 $AeSCP-2-PA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pGEX-4T-2 tag' . . . . . . 16665 1 2 2 $entity_PLM . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16665 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PLM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PLM _Chem_comp.Entry_ID 16665 _Chem_comp.ID PLM _Chem_comp.Provenance PDB _Chem_comp.Name 'PALMITIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PLM _Chem_comp.PDB_code PLM _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 FAT,PLY _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PLM _Chem_comp.Number_atoms_all 50 _Chem_comp.Number_atoms_nh 18 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) _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 no _Chem_comp.Formula 'C16 H32 O2' _Chem_comp.Formula_weight 256.424 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1LIE _Chem_comp.Processing_site PDBJ _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 CCCCCCCCCCCCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 16665 PLM CCCCCCCCCCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16665 PLM CCCCCCCCCCCCCCCC(O)=O SMILES CACTVS 3.341 16665 PLM CCCCCCCCCCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.341 16665 PLM InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) InChI InChI 1.03 16665 PLM IPCSVZSSVZVIGE-UHFFFAOYSA-N InChIKey InChI 1.03 16665 PLM O=C(O)CCCCCCCCCCCCCCC SMILES ACDLabs 10.04 16665 PLM 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 'hexadecanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 16665 PLM 'hexadecanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16665 PLM 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -44.797 . 67.181 . -6.007 . 0.142 0.001 -8.190 1 . 16665 PLM O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -45.197 . 66.011 . -6.150 . -0.449 -0.004 -9.395 2 . 16665 PLM O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -43.601 . 67.509 . -6.162 . 1.347 0.014 -8.109 3 . 16665 PLM C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -45.810 . 68.243 . -5.609 . -0.697 -0.007 -6.939 4 . 16665 PLM C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -45.543 . 69.607 . -6.238 . 0.215 0.002 -5.711 5 . 16665 PLM C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -46.461 . 70.654 . -5.622 . -0.636 -0.007 -4.441 6 . 16665 PLM C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -46.177 . 72.051 . -6.141 . 0.276 0.003 -3.214 7 . 16665 PLM C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -46.910 . 72.314 . -7.437 . -0.576 -0.006 -1.943 8 . 16665 PLM C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -48.412 . 72.321 . -7.219 . 0.337 0.003 -0.716 9 . 16665 PLM C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -49.152 . 72.429 . -8.534 . -0.515 -0.005 0.553 10 . 16665 PLM C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . -50.654 . 72.326 . -8.324 . 0.398 0.004 1.781 11 . 16665 PLM CA CA CA CA . C . . N 0 . . . 1 no no . . . . -51.400 . 72.369 . -9.642 . -0.454 -0.005 3.051 12 . 16665 PLM CB CB CB CB . C . . N 0 . . . 1 no no . . . . -51.090 . 71.161 . -10.508 . 0.459 0.005 4.279 13 . 16665 PLM CC CC CC CC . C . . N 0 . . . 1 no no . . . . -51.661 . 71.343 . -11.904 . -0.393 -0.004 5.549 14 . 16665 PLM CD CD CD CD . C . . N 0 . . . 1 no no . . . . -51.577 . 70.068 . -12.725 . 0.520 0.005 6.776 15 . 16665 PLM CE CE CE CE . C . . N 0 . . . 1 no no . . . . -51.979 . 70.319 . -14.179 . -0.332 -0.003 8.047 16 . 16665 PLM CF CF CF CF . C . . N 0 . . . 1 no no . . . . -53.353 . 70.967 . -14.294 . 0.580 0.006 9.274 17 . 16665 PLM CG CG CG CG . C . . N 0 . . . 1 no no . . . . -53.698 . 71.281 . -15.743 . -0.271 -0.003 10.544 18 . 16665 PLM H H H H . H . . N 0 . . . 1 no no . . . . -46.106 . 65.761 . -6.032 . 0.089 0.001 -10.198 19 . 16665 PLM H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . -46.847 . 67.901 . -5.833 . -1.317 -0.904 -6.923 20 . 16665 PLM H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . -45.877 . 68.327 . -4.499 . -1.336 0.875 -6.923 21 . 16665 PLM H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . -44.469 . 69.897 . -6.164 . 0.835 0.899 -5.727 22 . 16665 PLM H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . -45.628 . 69.578 . -7.349 . 0.854 -0.880 -5.727 23 . 16665 PLM H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . -47.532 . 70.382 . -5.765 . -1.256 -0.903 -4.426 24 . 16665 PLM H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . -46.415 . 70.622 . -4.508 . -1.275 0.876 -4.426 25 . 16665 PLM H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . -46.408 . 72.827 . -5.374 . 0.896 0.899 -3.229 26 . 16665 PLM H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . -45.082 . 72.234 . -6.245 . 0.915 -0.880 -3.229 27 . 16665 PLM H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -46.560 . 73.254 . -7.924 . -1.195 -0.903 -1.928 28 . 16665 PLM H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -46.612 . 71.590 . -8.232 . -1.214 0.876 -1.928 29 . 16665 PLM H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . -48.745 . 71.434 . -6.631 . 0.956 0.900 -0.731 30 . 16665 PLM H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . -48.720 . 73.122 . -6.507 . 0.976 -0.879 -0.731 31 . 16665 PLM H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . -48.876 . 73.358 . -9.085 . -1.134 -0.902 0.569 32 . 16665 PLM H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . -48.787 . 71.678 . -9.273 . -1.154 0.877 0.569 33 . 16665 PLM H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . -50.922 . 71.420 . -7.731 . 1.017 0.901 1.766 34 . 16665 PLM H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . -51.022 . 73.107 . -7.619 . 1.037 -0.878 1.766 35 . 16665 PLM HA1 HA1 HA1 1HA . H . . N 0 . . . 1 no no . . . . -52.497 . 72.482 . -9.482 . -1.073 -0.901 3.067 36 . 16665 PLM HA2 HA2 HA2 2HA . H . . N 0 . . . 1 no no . . . . -51.202 . 73.320 . -10.188 . -1.093 0.878 3.067 37 . 16665 PLM HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . -49.997 . 70.939 . -10.533 . 1.078 0.901 4.263 38 . 16665 PLM HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . -51.441 . 70.213 . -10.037 . 1.098 -0.878 4.263 39 . 16665 PLM HC1 HC1 HC1 1HC . H . . N 0 . . . 1 no no . . . . -52.705 . 71.731 . -11.866 . -1.012 -0.901 5.564 40 . 16665 PLM HC2 HC2 HC2 2HC . H . . N 0 . . . 1 no no . . . . -51.174 . 72.196 . -12.431 . -1.032 0.878 5.564 41 . 16665 PLM HD1 HD1 HD1 1HD . H . . N 0 . . . 1 no no . . . . -50.567 . 69.600 . -12.653 . 1.139 0.902 6.761 42 . 16665 PLM HD2 HD2 HD2 2HD . H . . N 0 . . . 1 no no . . . . -52.178 . 69.246 . -12.269 . 1.158 -0.877 6.761 43 . 16665 PLM HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . -51.205 . 70.917 . -14.713 . -0.952 -0.900 8.062 44 . 16665 PLM HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . -51.924 . 69.381 . -14.779 . -0.971 0.879 8.062 45 . 16665 PLM HF1 HF1 HF1 1HF . H . . N 0 . . . 1 no no . . . . -54.141 . 70.342 . -13.812 . 1.200 0.903 9.259 46 . 16665 PLM HF2 HF2 HF2 2HF . H . . N 0 . . . 1 no no . . . . -53.433 . 71.872 . -13.649 . 1.219 -0.876 9.259 47 . 16665 PLM HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . -54.703 . 71.755 . -15.827 . 0.379 0.004 11.419 48 . 16665 PLM HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . -52.909 . 71.905 . -16.225 . -0.910 0.880 10.560 49 . 16665 PLM HG3 HG3 HG3 3HG . H . . N 0 . . . 1 no no . . . . -53.617 . 70.375 . -16.388 . -0.891 -0.899 10.560 50 . 16665 PLM 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 C1 O1 no N 1 . 16665 PLM 2 . DOUB C1 O2 no N 2 . 16665 PLM 3 . SING C1 C2 no N 3 . 16665 PLM 4 . SING O1 H no N 4 . 16665 PLM 5 . SING C2 C3 no N 5 . 16665 PLM 6 . SING C2 H21 no N 6 . 16665 PLM 7 . SING C2 H22 no N 7 . 16665 PLM 8 . SING C3 C4 no N 8 . 16665 PLM 9 . SING C3 H31 no N 9 . 16665 PLM 10 . SING C3 H32 no N 10 . 16665 PLM 11 . SING C4 C5 no N 11 . 16665 PLM 12 . SING C4 H41 no N 12 . 16665 PLM 13 . SING C4 H42 no N 13 . 16665 PLM 14 . SING C5 C6 no N 14 . 16665 PLM 15 . SING C5 H51 no N 15 . 16665 PLM 16 . SING C5 H52 no N 16 . 16665 PLM 17 . SING C6 C7 no N 17 . 16665 PLM 18 . SING C6 H61 no N 18 . 16665 PLM 19 . SING C6 H62 no N 19 . 16665 PLM 20 . SING C7 C8 no N 20 . 16665 PLM 21 . SING C7 H71 no N 21 . 16665 PLM 22 . SING C7 H72 no N 22 . 16665 PLM 23 . SING C8 C9 no N 23 . 16665 PLM 24 . SING C8 H81 no N 24 . 16665 PLM 25 . SING C8 H82 no N 25 . 16665 PLM 26 . SING C9 CA no N 26 . 16665 PLM 27 . SING C9 H91 no N 27 . 16665 PLM 28 . SING C9 H92 no N 28 . 16665 PLM 29 . SING CA CB no N 29 . 16665 PLM 30 . SING CA HA1 no N 30 . 16665 PLM 31 . SING CA HA2 no N 31 . 16665 PLM 32 . SING CB CC no N 32 . 16665 PLM 33 . SING CB HB1 no N 33 . 16665 PLM 34 . SING CB HB2 no N 34 . 16665 PLM 35 . SING CC CD no N 35 . 16665 PLM 36 . SING CC HC1 no N 36 . 16665 PLM 37 . SING CC HC2 no N 37 . 16665 PLM 38 . SING CD CE no N 38 . 16665 PLM 39 . SING CD HD1 no N 39 . 16665 PLM 40 . SING CD HD2 no N 40 . 16665 PLM 41 . SING CE CF no N 41 . 16665 PLM 42 . SING CE HE1 no N 42 . 16665 PLM 43 . SING CE HE2 no N 43 . 16665 PLM 44 . SING CF CG no N 44 . 16665 PLM 45 . SING CF HF1 no N 45 . 16665 PLM 46 . SING CF HF2 no N 46 . 16665 PLM 47 . SING CG HG1 no N 47 . 16665 PLM 48 . SING CG HG2 no N 48 . 16665 PLM 49 . SING CG HG3 no N 49 . 16665 PLM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16665 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 AeSCP-2-PA '[U-100% 13C; U-100% 15N]' . . 1 $AeSCP-2-PA . . 2 . . mM . . . . 16665 1 2 AeSCP-2-PA '[U-100% 15N]' . . 1 $AeSCP-2-PA . . 1 . . mM . . . . 16665 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16665 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 AeSCP-2-PA '[U-100% 15N]' . . 1 $AeSCP-2-PA . . 2 . . mM . . . . 16665 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16665 _Sample.ID 3 _Sample.Type 'filamentous virus' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 AeSCP-2-PA '[U-100% 15N]' . . 1 $AeSCP-2-PA . . 2 . . mM . . . . 16665 3 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 16665 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . M 16665 1 pH 7.8 . pH 16665 1 pressure 1 . atm 16665 1 temperature 298 . K 16665 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16665 _Software.ID 1 _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' . . 16665 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16665 1 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 16665 _Software.ID 2 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 16665 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16665 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 16665 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16665 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16665 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16665 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16665 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16665 4 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 16665 _Software.ID 5 _Software.Name PINE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 16665 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16665 5 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 16665 _Software.ID 6 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 16665 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16665 6 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 16665 _Software.ID 7 _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' . . 16665 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16665 7 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 16665 _Software.ID 8 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 16665 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16665 8 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 16665 _Software.ID 9 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 16665 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16665 9 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 16665 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16665 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 16665 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 16665 1 2 spectrometer_2 Varian INOVA . 900 . . . 16665 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 16665 _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 . . . . . . . . . . . . . . . . . . . . . 16665 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16665 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16665 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16665 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16665 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16665 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16665 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16665 1 9 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16665 1 10 '15N,13C filtered 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16665 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16665 1 12 '2D 1H-15N TROSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16665 1 13 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16665 1 14 '2D 1H-15N TROSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16665 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 16665 _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 . indirect 0.251449530 . . . . . . . . . 16665 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16665 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16665 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 16665 _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' . . . 16665 1 2 '2D 1H-13C HSQC' . . . 16665 1 3 '3D CBCA(CO)NH' . . . 16665 1 4 '3D HNCACB' . . . 16665 1 5 '3D HCCH-TOCSY' . . . 16665 1 6 '3D H(CCO)NH' . . . 16665 1 7 '3D 1H-15N NOESY' . . . 16665 1 8 '3D 1H-13C NOESY' . . . 16665 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 2 2 SER H H 1 7.290 0.000 . 1 . . . . 2 SER H . 16665 1 2 . 1 1 2 2 SER HA H 1 4.621 0.007 . 1 . . . . 2 SER HA . 16665 1 3 . 1 1 2 2 SER HB2 H 1 3.791 0.002 . 2 . . . . 2 SER HB2 . 16665 1 4 . 1 1 2 2 SER HB3 H 1 3.861 0.006 . 2 . . . . 2 SER HB3 . 16665 1 5 . 1 1 2 2 SER CA C 13 58.015 0.000 . 1 . . . . 2 SER CA . 16665 1 6 . 1 1 2 2 SER CB C 13 63.632 0.000 . 1 . . . . 2 SER CB . 16665 1 7 . 1 1 3 3 LEU H H 1 8.492 0.008 . 1 . . . . 3 LEU H . 16665 1 8 . 1 1 3 3 LEU HA H 1 4.632 0.001 . 1 . . . . 3 LEU HA . 16665 1 9 . 1 1 3 3 LEU HB2 H 1 1.678 0.007 . 2 . . . . 3 LEU HB2 . 16665 1 10 . 1 1 3 3 LEU HB3 H 1 1.877 0.004 . 2 . . . . 3 LEU HB3 . 16665 1 11 . 1 1 3 3 LEU HD11 H 1 0.814 0.003 . 2 . . . . 3 LEU QD1 . 16665 1 12 . 1 1 3 3 LEU HD12 H 1 0.814 0.003 . 2 . . . . 3 LEU QD1 . 16665 1 13 . 1 1 3 3 LEU HD13 H 1 0.814 0.003 . 2 . . . . 3 LEU QD1 . 16665 1 14 . 1 1 3 3 LEU HD21 H 1 0.901 0.004 . 2 . . . . 3 LEU QD2 . 16665 1 15 . 1 1 3 3 LEU HD22 H 1 0.901 0.004 . 2 . . . . 3 LEU QD2 . 16665 1 16 . 1 1 3 3 LEU HD23 H 1 0.901 0.004 . 2 . . . . 3 LEU QD2 . 16665 1 17 . 1 1 3 3 LEU HG H 1 1.552 0.004 . 1 . . . . 3 LEU HG . 16665 1 18 . 1 1 3 3 LEU CA C 13 53.803 0.000 . 1 . . . . 3 LEU CA . 16665 1 19 . 1 1 3 3 LEU CB C 13 41.848 0.000 . 1 . . . . 3 LEU CB . 16665 1 20 . 1 1 3 3 LEU CD1 C 13 22.882 0.000 . 1 . . . . 3 LEU CD1 . 16665 1 21 . 1 1 3 3 LEU CD2 C 13 26.610 0.000 . 1 . . . . 3 LEU CD2 . 16665 1 22 . 1 1 3 3 LEU CG C 13 26.293 0.080 . 1 . . . . 3 LEU CG . 16665 1 23 . 1 1 3 3 LEU N N 15 126.130 0.000 . 1 . . . . 3 LEU N . 16665 1 24 . 1 1 4 4 LYS H H 1 10.698 0.009 . 1 . . . . 4 LYS H . 16665 1 25 . 1 1 4 4 LYS HA H 1 3.914 0.005 . 1 . . . . 4 LYS HA . 16665 1 26 . 1 1 4 4 LYS HB2 H 1 1.296 0.000 . 2 . . . . 4 LYS HB2 . 16665 1 27 . 1 1 4 4 LYS HB3 H 1 1.552 0.005 . 2 . . . . 4 LYS HB3 . 16665 1 28 . 1 1 4 4 LYS HD2 H 1 1.134 0.008 . 2 . . . . 4 LYS HD2 . 16665 1 29 . 1 1 4 4 LYS HD3 H 1 1.353 0.004 . 2 . . . . 4 LYS HD3 . 16665 1 30 . 1 1 4 4 LYS HE2 H 1 2.421 0.008 . 1 . . . . 4 LYS HE2 . 16665 1 31 . 1 1 4 4 LYS HE3 H 1 2.421 0.006 . 1 . . . . 4 LYS HE3 . 16665 1 32 . 1 1 4 4 LYS HG2 H 1 1.082 0.003 . 2 . . . . 4 LYS HG2 . 16665 1 33 . 1 1 4 4 LYS HG3 H 1 1.298 0.004 . 2 . . . . 4 LYS HG3 . 16665 1 34 . 1 1 4 4 LYS CA C 13 59.378 0.000 . 1 . . . . 4 LYS CA . 16665 1 35 . 1 1 4 4 LYS CB C 13 31.876 0.000 . 1 . . . . 4 LYS CB . 16665 1 36 . 1 1 4 4 LYS CD C 13 28.816 0.035 . 1 . . . . 4 LYS CD . 16665 1 37 . 1 1 4 4 LYS CE C 13 41.247 0.000 . 1 . . . . 4 LYS CE . 16665 1 38 . 1 1 4 4 LYS CG C 13 24.751 0.130 . 1 . . . . 4 LYS CG . 16665 1 39 . 1 1 4 4 LYS N N 15 130.327 0.000 . 1 . . . . 4 LYS N . 16665 1 40 . 1 1 5 5 SER H H 1 10.875 0.003 . 1 . . . . 5 SER H . 16665 1 41 . 1 1 5 5 SER HA H 1 3.885 0.009 . 1 . . . . 5 SER HA . 16665 1 42 . 1 1 5 5 SER HB2 H 1 4.056 0.000 . 2 . . . . 5 SER HB2 . 16665 1 43 . 1 1 5 5 SER HB3 H 1 4.315 0.002 . 2 . . . . 5 SER HB3 . 16665 1 44 . 1 1 5 5 SER HG H 1 6.246 0.012 . 1 . . . . 5 SER HG . 16665 1 45 . 1 1 5 5 SER CA C 13 61.791 0.000 . 1 . . . . 5 SER CA . 16665 1 46 . 1 1 5 5 SER CB C 13 63.049 0.000 . 1 . . . . 5 SER CB . 16665 1 47 . 1 1 5 5 SER N N 15 111.618 0.000 . 1 . . . . 5 SER N . 16665 1 48 . 1 1 6 6 ASP H H 1 7.825 0.012 . 1 . . . . 6 ASP H . 16665 1 49 . 1 1 6 6 ASP HA H 1 4.736 0.005 . 1 . . . . 6 ASP HA . 16665 1 50 . 1 1 6 6 ASP HB2 H 1 2.900 0.008 . 2 . . . . 6 ASP HB2 . 16665 1 51 . 1 1 6 6 ASP HB3 H 1 3.019 0.003 . 2 . . . . 6 ASP HB3 . 16665 1 52 . 1 1 6 6 ASP CA C 13 58.753 0.000 . 1 . . . . 6 ASP CA . 16665 1 53 . 1 1 6 6 ASP CB C 13 39.537 0.000 . 1 . . . . 6 ASP CB . 16665 1 54 . 1 1 6 6 ASP N N 15 125.594 0.000 . 1 . . . . 6 ASP N . 16665 1 55 . 1 1 7 7 GLU H H 1 7.752 0.006 . 1 . . . . 7 GLU H . 16665 1 56 . 1 1 7 7 GLU HA H 1 4.201 0.008 . 1 . . . . 7 GLU HA . 16665 1 57 . 1 1 7 7 GLU HB2 H 1 2.090 0.001 . 2 . . . . 7 GLU HB2 . 16665 1 58 . 1 1 7 7 GLU HB3 H 1 2.286 0.001 . 2 . . . . 7 GLU HB3 . 16665 1 59 . 1 1 7 7 GLU HG2 H 1 2.286 0.002 . 2 . . . . 7 GLU HG2 . 16665 1 60 . 1 1 7 7 GLU HG3 H 1 2.387 0.012 . 2 . . . . 7 GLU HG3 . 16665 1 61 . 1 1 7 7 GLU CA C 13 58.848 0.000 . 1 . . . . 7 GLU CA . 16665 1 62 . 1 1 7 7 GLU CB C 13 30.296 0.000 . 1 . . . . 7 GLU CB . 16665 1 63 . 1 1 7 7 GLU CG C 13 36.098 0.004 . 1 . . . . 7 GLU CG . 16665 1 64 . 1 1 7 7 GLU N N 15 118.450 0.000 . 1 . . . . 7 GLU N . 16665 1 65 . 1 1 8 8 VAL H H 1 7.010 0.005 . 1 . . . . 8 VAL H . 16665 1 66 . 1 1 8 8 VAL HA H 1 3.333 0.004 . 1 . . . . 8 VAL HA . 16665 1 67 . 1 1 8 8 VAL HB H 1 1.764 0.005 . 1 . . . . 8 VAL HB . 16665 1 68 . 1 1 8 8 VAL HG11 H 1 0.209 0.004 . 2 . . . . 8 VAL QG1 . 16665 1 69 . 1 1 8 8 VAL HG12 H 1 0.209 0.004 . 2 . . . . 8 VAL QG1 . 16665 1 70 . 1 1 8 8 VAL HG13 H 1 0.209 0.004 . 2 . . . . 8 VAL QG1 . 16665 1 71 . 1 1 8 8 VAL HG21 H 1 0.779 0.004 . 2 . . . . 8 VAL QG2 . 16665 1 72 . 1 1 8 8 VAL HG22 H 1 0.779 0.004 . 2 . . . . 8 VAL QG2 . 16665 1 73 . 1 1 8 8 VAL HG23 H 1 0.779 0.004 . 2 . . . . 8 VAL QG2 . 16665 1 74 . 1 1 8 8 VAL CA C 13 65.332 0.000 . 1 . . . . 8 VAL CA . 16665 1 75 . 1 1 8 8 VAL CB C 13 31.011 0.074 . 1 . . . . 8 VAL CB . 16665 1 76 . 1 1 8 8 VAL CG1 C 13 20.517 0.000 . 1 . . . . 8 VAL CG1 . 16665 1 77 . 1 1 8 8 VAL CG2 C 13 22.554 0.000 . 1 . . . . 8 VAL CG2 . 16665 1 78 . 1 1 8 8 VAL N N 15 117.914 0.000 . 1 . . . . 8 VAL N . 16665 1 79 . 1 1 9 9 PHE H H 1 7.384 0.009 . 1 . . . . 9 PHE H . 16665 1 80 . 1 1 9 9 PHE HA H 1 3.507 0.004 . 1 . . . . 9 PHE HA . 16665 1 81 . 1 1 9 9 PHE HB2 H 1 1.739 0.000 . 2 . . . . 9 PHE HB2 . 16665 1 82 . 1 1 9 9 PHE HB3 H 1 1.992 0.009 . 2 . . . . 9 PHE HB3 . 16665 1 83 . 1 1 9 9 PHE HD1 H 1 6.536 0.006 . 1 . . . . 9 PHE HD1 . 16665 1 84 . 1 1 9 9 PHE HD2 H 1 6.536 0.006 . 1 . . . . 9 PHE HD2 . 16665 1 85 . 1 1 9 9 PHE HE1 H 1 6.389 0.006 . 1 . . . . 9 PHE HE1 . 16665 1 86 . 1 1 9 9 PHE HE2 H 1 6.389 0.006 . 1 . . . . 9 PHE HE2 . 16665 1 87 . 1 1 9 9 PHE HZ H 1 6.461 0.003 . 1 . . . . 9 PHE HZ . 16665 1 88 . 1 1 9 9 PHE CA C 13 63.331 0.000 . 1 . . . . 9 PHE CA . 16665 1 89 . 1 1 9 9 PHE CB C 13 37.028 0.000 . 1 . . . . 9 PHE CB . 16665 1 90 . 1 1 9 9 PHE CD1 C 13 129.539 0.000 . 1 . . . . 9 PHE CD1 . 16665 1 91 . 1 1 9 9 PHE CE1 C 13 127.297 0.000 . 1 . . . . 9 PHE CE1 . 16665 1 92 . 1 1 9 9 PHE CZ C 13 127.230 0.000 . 1 . . . . 9 PHE CZ . 16665 1 93 . 1 1 9 9 PHE N N 15 117.845 0.000 . 1 . . . . 9 PHE N . 16665 1 94 . 1 1 10 10 ALA H H 1 7.910 0.007 . 1 . . . . 10 ALA H . 16665 1 95 . 1 1 10 10 ALA HA H 1 4.183 0.001 . 1 . . . . 10 ALA HA . 16665 1 96 . 1 1 10 10 ALA HB1 H 1 1.506 0.003 . 1 . . . . 10 ALA QB . 16665 1 97 . 1 1 10 10 ALA HB2 H 1 1.506 0.003 . 1 . . . . 10 ALA QB . 16665 1 98 . 1 1 10 10 ALA HB3 H 1 1.506 0.003 . 1 . . . . 10 ALA QB . 16665 1 99 . 1 1 10 10 ALA CA C 13 54.941 0.000 . 1 . . . . 10 ALA CA . 16665 1 100 . 1 1 10 10 ALA CB C 13 17.546 0.000 . 1 . . . . 10 ALA CB . 16665 1 101 . 1 1 10 10 ALA N N 15 122.781 0.000 . 1 . . . . 10 ALA N . 16665 1 102 . 1 1 11 11 LYS H H 1 7.356 0.002 . 1 . . . . 11 LYS H . 16665 1 103 . 1 1 11 11 LYS HA H 1 4.030 0.001 . 1 . . . . 11 LYS HA . 16665 1 104 . 1 1 11 11 LYS HB2 H 1 1.708 0.007 . 2 . . . . 11 LYS HB2 . 16665 1 105 . 1 1 11 11 LYS HB3 H 1 2.009 0.006 . 2 . . . . 11 LYS HB3 . 16665 1 106 . 1 1 11 11 LYS HD2 H 1 1.554 0.005 . 1 . . . . 11 LYS HD2 . 16665 1 107 . 1 1 11 11 LYS HE2 H 1 2.842 0.000 . 2 . . . . 11 LYS HE2 . 16665 1 108 . 1 1 11 11 LYS HE3 H 1 2.854 0.012 . 2 . . . . 11 LYS HE3 . 16665 1 109 . 1 1 11 11 LYS HG2 H 1 1.428 0.008 . 2 . . . . 11 LYS HG2 . 16665 1 110 . 1 1 11 11 LYS HG3 H 1 1.710 0.004 . 2 . . . . 11 LYS HG3 . 16665 1 111 . 1 1 11 11 LYS CA C 13 59.500 0.000 . 1 . . . . 11 LYS CA . 16665 1 112 . 1 1 11 11 LYS CB C 13 32.367 0.000 . 1 . . . . 11 LYS CB . 16665 1 113 . 1 1 11 11 LYS CD C 13 29.235 0.067 . 1 . . . . 11 LYS CD . 16665 1 114 . 1 1 11 11 LYS CE C 13 42.105 0.036 . 1 . . . . 11 LYS CE . 16665 1 115 . 1 1 11 11 LYS CG C 13 25.819 0.138 . 1 . . . . 11 LYS CG . 16665 1 116 . 1 1 11 11 LYS N N 15 118.673 0.000 . 1 . . . . 11 LYS N . 16665 1 117 . 1 1 12 12 ILE H H 1 8.424 0.006 . 1 . . . . 12 ILE H . 16665 1 118 . 1 1 12 12 ILE HA H 1 3.284 0.005 . 1 . . . . 12 ILE HA . 16665 1 119 . 1 1 12 12 ILE HB H 1 1.728 0.007 . 1 . . . . 12 ILE HB . 16665 1 120 . 1 1 12 12 ILE HD11 H 1 0.030 0.008 . 1 . . . . 12 ILE QD1 . 16665 1 121 . 1 1 12 12 ILE HD12 H 1 0.030 0.008 . 1 . . . . 12 ILE QD1 . 16665 1 122 . 1 1 12 12 ILE HD13 H 1 0.030 0.008 . 1 . . . . 12 ILE QD1 . 16665 1 123 . 1 1 12 12 ILE HG12 H 1 1.589 0.001 . 2 . . . . 12 ILE HG12 . 16665 1 124 . 1 1 12 12 ILE HG13 H 1 0.556 0.006 . 2 . . . . 12 ILE HG13 . 16665 1 125 . 1 1 12 12 ILE HG21 H 1 0.784 0.002 . 1 . . . . 12 ILE QG2 . 16665 1 126 . 1 1 12 12 ILE HG22 H 1 0.784 0.002 . 1 . . . . 12 ILE QG2 . 16665 1 127 . 1 1 12 12 ILE HG23 H 1 0.784 0.002 . 1 . . . . 12 ILE QG2 . 16665 1 128 . 1 1 12 12 ILE CA C 13 66.128 0.000 . 1 . . . . 12 ILE CA . 16665 1 129 . 1 1 12 12 ILE CB C 13 37.318 0.000 . 1 . . . . 12 ILE CB . 16665 1 130 . 1 1 12 12 ILE CD1 C 13 13.276 0.000 . 1 . . . . 12 ILE CD1 . 16665 1 131 . 1 1 12 12 ILE CG1 C 13 29.441 0.054 . 1 . . . . 12 ILE CG1 . 16665 1 132 . 1 1 12 12 ILE CG2 C 13 18.395 0.000 . 1 . . . . 12 ILE CG2 . 16665 1 133 . 1 1 12 12 ILE N N 15 123.004 0.000 . 1 . . . . 12 ILE N . 16665 1 134 . 1 1 13 13 ALA H H 1 8.206 0.004 . 1 . . . . 13 ALA H . 16665 1 135 . 1 1 13 13 ALA HA H 1 3.824 0.004 . 1 . . . . 13 ALA HA . 16665 1 136 . 1 1 13 13 ALA HB1 H 1 1.566 0.004 . 1 . . . . 13 ALA QB . 16665 1 137 . 1 1 13 13 ALA HB2 H 1 1.566 0.004 . 1 . . . . 13 ALA QB . 16665 1 138 . 1 1 13 13 ALA HB3 H 1 1.566 0.004 . 1 . . . . 13 ALA QB . 16665 1 139 . 1 1 13 13 ALA CA C 13 55.721 0.000 . 1 . . . . 13 ALA CA . 16665 1 140 . 1 1 13 13 ALA CB C 13 17.611 0.000 . 1 . . . . 13 ALA CB . 16665 1 141 . 1 1 13 13 ALA N N 15 121.053 0.000 . 1 . . . . 13 ALA N . 16665 1 142 . 1 1 14 14 LYS H H 1 7.244 0.007 . 1 . . . . 14 LYS H . 16665 1 143 . 1 1 14 14 LYS HA H 1 4.124 0.002 . 1 . . . . 14 LYS HA . 16665 1 144 . 1 1 14 14 LYS HB2 H 1 1.902 0.005 . 1 . . . . 14 LYS HB2 . 16665 1 145 . 1 1 14 14 LYS HB3 H 1 1.902 0.005 . 1 . . . . 14 LYS HB3 . 16665 1 146 . 1 1 14 14 LYS HD2 H 1 1.703 0.010 . 2 . . . . 14 LYS HD2 . 16665 1 147 . 1 1 14 14 LYS HD3 H 1 1.732 0.000 . 2 . . . . 14 LYS HD3 . 16665 1 148 . 1 1 14 14 LYS HE2 H 1 2.938 0.010 . 1 . . . . 14 LYS HE2 . 16665 1 149 . 1 1 14 14 LYS HG2 H 1 1.505 0.008 . 2 . . . . 14 LYS HG2 . 16665 1 150 . 1 1 14 14 LYS HG3 H 1 1.495 0.014 . 2 . . . . 14 LYS HG3 . 16665 1 151 . 1 1 14 14 LYS CA C 13 58.069 0.000 . 1 . . . . 14 LYS CA . 16665 1 152 . 1 1 14 14 LYS CB C 13 31.584 0.082 . 1 . . . . 14 LYS CB . 16665 1 153 . 1 1 14 14 LYS CD C 13 28.158 0.000 . 1 . . . . 14 LYS CD . 16665 1 154 . 1 1 14 14 LYS CE C 13 41.803 0.089 . 1 . . . . 14 LYS CE . 16665 1 155 . 1 1 14 14 LYS CG C 13 24.215 0.000 . 1 . . . . 14 LYS CG . 16665 1 156 . 1 1 14 14 LYS N N 15 115.968 0.035 . 1 . . . . 14 LYS N . 16665 1 157 . 1 1 15 15 ARG H H 1 8.116 0.011 . 1 . . . . 15 ARG H . 16665 1 158 . 1 1 15 15 ARG HA H 1 4.309 0.001 . 1 . . . . 15 ARG HA . 16665 1 159 . 1 1 15 15 ARG HB2 H 1 1.823 0.001 . 2 . . . . 15 ARG HB2 . 16665 1 160 . 1 1 15 15 ARG HB3 H 1 2.180 0.002 . 2 . . . . 15 ARG HB3 . 16665 1 161 . 1 1 15 15 ARG HD2 H 1 3.028 0.003 . 1 . . . . 15 ARG HD2 . 16665 1 162 . 1 1 15 15 ARG HG2 H 1 1.412 0.007 . 1 . . . . 15 ARG HG2 . 16665 1 163 . 1 1 15 15 ARG CA C 13 56.467 0.000 . 1 . . . . 15 ARG CA . 16665 1 164 . 1 1 15 15 ARG CB C 13 28.950 0.002 . 1 . . . . 15 ARG CB . 16665 1 165 . 1 1 15 15 ARG N N 15 123.094 0.000 . 1 . . . . 15 ARG N . 16665 1 166 . 1 1 16 16 LEU H H 1 8.153 0.008 . 1 . . . . 16 LEU H . 16665 1 167 . 1 1 16 16 LEU HA H 1 3.898 0.004 . 1 . . . . 16 LEU HA . 16665 1 168 . 1 1 16 16 LEU HB2 H 1 1.874 0.004 . 2 . . . . 16 LEU HB2 . 16665 1 169 . 1 1 16 16 LEU HB3 H 1 1.426 0.004 . 2 . . . . 16 LEU HB3 . 16665 1 170 . 1 1 16 16 LEU HD11 H 1 0.590 0.002 . 2 . . . . 16 LEU QD1 . 16665 1 171 . 1 1 16 16 LEU HD12 H 1 0.590 0.002 . 2 . . . . 16 LEU QD1 . 16665 1 172 . 1 1 16 16 LEU HD13 H 1 0.590 0.002 . 2 . . . . 16 LEU QD1 . 16665 1 173 . 1 1 16 16 LEU HD21 H 1 0.714 0.005 . 2 . . . . 16 LEU QD2 . 16665 1 174 . 1 1 16 16 LEU HD22 H 1 0.714 0.005 . 2 . . . . 16 LEU QD2 . 16665 1 175 . 1 1 16 16 LEU HD23 H 1 0.714 0.005 . 2 . . . . 16 LEU QD2 . 16665 1 176 . 1 1 16 16 LEU HG H 1 2.066 0.002 . 1 . . . . 16 LEU HG . 16665 1 177 . 1 1 16 16 LEU CA C 13 56.621 0.000 . 1 . . . . 16 LEU CA . 16665 1 178 . 1 1 16 16 LEU CB C 13 39.877 0.000 . 1 . . . . 16 LEU CB . 16665 1 179 . 1 1 16 16 LEU CD1 C 13 22.795 0.000 . 1 . . . . 16 LEU CD1 . 16665 1 180 . 1 1 16 16 LEU CD2 C 13 24.590 0.148 . 1 . . . . 16 LEU CD2 . 16665 1 181 . 1 1 16 16 LEU CG C 13 26.466 0.000 . 1 . . . . 16 LEU CG . 16665 1 182 . 1 1 16 16 LEU N N 15 118.896 0.000 . 1 . . . . 16 LEU N . 16665 1 183 . 1 1 17 17 GLU H H 1 7.456 0.003 . 1 . . . . 17 GLU H . 16665 1 184 . 1 1 17 17 GLU HA H 1 4.122 0.006 . 1 . . . . 17 GLU HA . 16665 1 185 . 1 1 17 17 GLU HB2 H 1 2.200 0.006 . 1 . . . . 17 GLU HB2 . 16665 1 186 . 1 1 17 17 GLU HB3 H 1 2.199 0.007 . 1 . . . . 17 GLU HB3 . 16665 1 187 . 1 1 17 17 GLU HG2 H 1 2.321 0.006 . 2 . . . . 17 GLU HG2 . 16665 1 188 . 1 1 17 17 GLU HG3 H 1 2.659 0.001 . 2 . . . . 17 GLU HG3 . 16665 1 189 . 1 1 17 17 GLU CA C 13 58.289 0.000 . 1 . . . . 17 GLU CA . 16665 1 190 . 1 1 17 17 GLU CB C 13 29.554 0.000 . 1 . . . . 17 GLU CB . 16665 1 191 . 1 1 17 17 GLU CG C 13 36.222 0.000 . 1 . . . . 17 GLU CG . 16665 1 192 . 1 1 17 17 GLU N N 15 114.967 0.000 . 1 . . . . 17 GLU N . 16665 1 193 . 1 1 18 18 SER H H 1 7.395 0.005 . 1 . . . . 18 SER H . 16665 1 194 . 1 1 18 18 SER HA H 1 4.680 0.001 . 1 . . . . 18 SER HA . 16665 1 195 . 1 1 18 18 SER HB2 H 1 3.930 0.003 . 2 . . . . 18 SER HB2 . 16665 1 196 . 1 1 18 18 SER HB3 H 1 4.036 0.000 . 2 . . . . 18 SER HB3 . 16665 1 197 . 1 1 18 18 SER CA C 13 57.372 0.000 . 1 . . . . 18 SER CA . 16665 1 198 . 1 1 18 18 SER CB C 13 63.309 0.000 . 1 . . . . 18 SER CB . 16665 1 199 . 1 1 18 18 SER N N 15 110.010 0.000 . 1 . . . . 18 SER N . 16665 1 200 . 1 1 19 19 ILE H H 1 6.982 0.004 . 1 . . . . 19 ILE H . 16665 1 201 . 1 1 19 19 ILE HA H 1 3.877 0.002 . 1 . . . . 19 ILE HA . 16665 1 202 . 1 1 19 19 ILE HB H 1 1.814 0.000 . 1 . . . . 19 ILE HB . 16665 1 203 . 1 1 19 19 ILE HD11 H 1 0.866 0.004 . 1 . . . . 19 ILE QD1 . 16665 1 204 . 1 1 19 19 ILE HD12 H 1 0.866 0.004 . 1 . . . . 19 ILE QD1 . 16665 1 205 . 1 1 19 19 ILE HD13 H 1 0.866 0.004 . 1 . . . . 19 ILE QD1 . 16665 1 206 . 1 1 19 19 ILE HG12 H 1 1.597 0.003 . 2 . . . . 19 ILE HG12 . 16665 1 207 . 1 1 19 19 ILE HG13 H 1 1.194 0.001 . 2 . . . . 19 ILE HG13 . 16665 1 208 . 1 1 19 19 ILE HG21 H 1 0.744 0.002 . 1 . . . . 19 ILE QG2 . 16665 1 209 . 1 1 19 19 ILE HG22 H 1 0.744 0.002 . 1 . . . . 19 ILE QG2 . 16665 1 210 . 1 1 19 19 ILE HG23 H 1 0.744 0.002 . 1 . . . . 19 ILE QG2 . 16665 1 211 . 1 1 19 19 ILE CA C 13 62.800 0.000 . 1 . . . . 19 ILE CA . 16665 1 212 . 1 1 19 19 ILE CB C 13 38.174 0.000 . 1 . . . . 19 ILE CB . 16665 1 213 . 1 1 19 19 ILE CD1 C 13 14.670 0.000 . 1 . . . . 19 ILE CD1 . 16665 1 214 . 1 1 19 19 ILE CG1 C 13 29.445 0.000 . 1 . . . . 19 ILE CG1 . 16665 1 215 . 1 1 19 19 ILE CG2 C 13 16.672 0.000 . 1 . . . . 19 ILE CG2 . 16665 1 216 . 1 1 19 19 ILE N N 15 122.245 0.000 . 1 . . . . 19 ILE N . 16665 1 217 . 1 1 20 20 ASP H H 1 8.908 0.003 . 1 . . . . 20 ASP H . 16665 1 218 . 1 1 20 20 ASP HA H 1 5.107 0.003 . 1 . . . . 20 ASP HA . 16665 1 219 . 1 1 20 20 ASP HB2 H 1 2.941 0.008 . 2 . . . . 20 ASP HB2 . 16665 1 220 . 1 1 20 20 ASP HB3 H 1 2.665 0.002 . 2 . . . . 20 ASP HB3 . 16665 1 221 . 1 1 20 20 ASP CA C 13 49.626 0.000 . 1 . . . . 20 ASP CA . 16665 1 222 . 1 1 20 20 ASP CB C 13 42.099 0.195 . 1 . . . . 20 ASP CB . 16665 1 223 . 1 1 20 20 ASP N N 15 128.809 0.000 . 1 . . . . 20 ASP N . 16665 1 224 . 1 1 21 21 PRO HA H 1 4.064 0.004 . 1 . . . . 21 PRO HA . 16665 1 225 . 1 1 21 21 PRO HB2 H 1 1.971 0.010 . 2 . . . . 21 PRO HB2 . 16665 1 226 . 1 1 21 21 PRO HB3 H 1 2.378 0.003 . 2 . . . . 21 PRO HB3 . 16665 1 227 . 1 1 21 21 PRO HD2 H 1 4.103 0.000 . 2 . . . . 21 PRO HD2 . 16665 1 228 . 1 1 21 21 PRO HD3 H 1 3.991 0.000 . 2 . . . . 21 PRO HD3 . 16665 1 229 . 1 1 21 21 PRO HG2 H 1 1.988 0.007 . 2 . . . . 21 PRO HG2 . 16665 1 230 . 1 1 21 21 PRO HG3 H 1 2.060 0.002 . 2 . . . . 21 PRO HG3 . 16665 1 231 . 1 1 21 21 PRO CA C 13 63.725 0.000 . 1 . . . . 21 PRO CA . 16665 1 232 . 1 1 21 21 PRO CB C 13 32.283 0.080 . 1 . . . . 21 PRO CB . 16665 1 233 . 1 1 21 21 PRO CD C 13 51.178 0.000 . 1 . . . . 21 PRO CD . 16665 1 234 . 1 1 21 21 PRO CG C 13 27.068 0.000 . 1 . . . . 21 PRO CG . 16665 1 235 . 1 1 22 22 ALA H H 1 8.012 0.009 . 1 . . . . 22 ALA H . 16665 1 236 . 1 1 22 22 ALA HA H 1 4.353 0.004 . 1 . . . . 22 ALA HA . 16665 1 237 . 1 1 22 22 ALA HB1 H 1 1.397 0.005 . 1 . . . . 22 ALA QB . 16665 1 238 . 1 1 22 22 ALA HB2 H 1 1.397 0.005 . 1 . . . . 22 ALA QB . 16665 1 239 . 1 1 22 22 ALA HB3 H 1 1.397 0.005 . 1 . . . . 22 ALA QB . 16665 1 240 . 1 1 22 22 ALA CA C 13 52.144 0.000 . 1 . . . . 22 ALA CA . 16665 1 241 . 1 1 22 22 ALA CB C 13 19.319 0.000 . 1 . . . . 22 ALA CB . 16665 1 242 . 1 1 22 22 ALA N N 15 118.092 0.000 . 1 . . . . 22 ALA N . 16665 1 243 . 1 1 23 23 ASN H H 1 7.940 0.004 . 1 . . . . 23 ASN H . 16665 1 244 . 1 1 23 23 ASN HA H 1 4.956 0.003 . 1 . . . . 23 ASN HA . 16665 1 245 . 1 1 23 23 ASN HB2 H 1 2.382 0.002 . 2 . . . . 23 ASN HB2 . 16665 1 246 . 1 1 23 23 ASN HB3 H 1 2.655 0.005 . 2 . . . . 23 ASN HB3 . 16665 1 247 . 1 1 23 23 ASN HD21 H 1 8.763 0.004 . 2 . . . . 23 ASN HD21 . 16665 1 248 . 1 1 23 23 ASN HD22 H 1 6.997 0.019 . 2 . . . . 23 ASN HD22 . 16665 1 249 . 1 1 23 23 ASN CA C 13 51.906 0.000 . 1 . . . . 23 ASN CA . 16665 1 250 . 1 1 23 23 ASN CB C 13 39.807 0.132 . 1 . . . . 23 ASN CB . 16665 1 251 . 1 1 23 23 ASN N N 15 119.242 0.000 . 1 . . . . 23 ASN N . 16665 1 252 . 1 1 23 23 ASN ND2 N 15 118.061 0.000 . 1 . . . . 23 ASN ND2 . 16665 1 253 . 1 1 24 24 ARG H H 1 8.839 0.015 . 1 . . . . 24 ARG H . 16665 1 254 . 1 1 24 24 ARG HA H 1 4.347 0.004 . 1 . . . . 24 ARG HA . 16665 1 255 . 1 1 24 24 ARG HB2 H 1 1.458 0.000 . 2 . . . . 24 ARG HB2 . 16665 1 256 . 1 1 24 24 ARG HB3 H 1 1.791 0.010 . 2 . . . . 24 ARG HB3 . 16665 1 257 . 1 1 24 24 ARG HD2 H 1 3.226 0.003 . 2 . . . . 24 ARG HD2 . 16665 1 258 . 1 1 24 24 ARG HD3 H 1 3.210 0.007 . 2 . . . . 24 ARG HD3 . 16665 1 259 . 1 1 24 24 ARG HG2 H 1 1.503 0.001 . 2 . . . . 24 ARG HG2 . 16665 1 260 . 1 1 24 24 ARG HG3 H 1 1.865 0.006 . 2 . . . . 24 ARG HG3 . 16665 1 261 . 1 1 24 24 ARG CA C 13 53.622 0.000 . 1 . . . . 24 ARG CA . 16665 1 262 . 1 1 24 24 ARG CB C 13 28.941 0.000 . 1 . . . . 24 ARG CB . 16665 1 263 . 1 1 24 24 ARG CD C 13 39.736 0.000 . 1 . . . . 24 ARG CD . 16665 1 264 . 1 1 24 24 ARG CG C 13 23.071 0.000 . 1 . . . . 24 ARG CG . 16665 1 265 . 1 1 24 24 ARG N N 15 120.816 0.000 . 1 . . . . 24 ARG N . 16665 1 266 . 1 1 25 25 GLN H H 1 9.496 0.005 . 1 . . . . 25 GLN H . 16665 1 267 . 1 1 25 25 GLN HA H 1 4.568 0.004 . 1 . . . . 25 GLN HA . 16665 1 268 . 1 1 25 25 GLN HB2 H 1 1.735 0.003 . 2 . . . . 25 GLN HB2 . 16665 1 269 . 1 1 25 25 GLN HB3 H 1 2.413 0.011 . 2 . . . . 25 GLN HB3 . 16665 1 270 . 1 1 25 25 GLN HE21 H 1 7.329 0.000 . 2 . . . . 25 GLN HE21 . 16665 1 271 . 1 1 25 25 GLN HE22 H 1 6.940 0.008 . 2 . . . . 25 GLN HE22 . 16665 1 272 . 1 1 25 25 GLN HG2 H 1 2.331 0.011 . 2 . . . . 25 GLN HG2 . 16665 1 273 . 1 1 25 25 GLN HG3 H 1 2.464 0.003 . 2 . . . . 25 GLN HG3 . 16665 1 274 . 1 1 25 25 GLN CA C 13 56.953 0.000 . 1 . . . . 25 GLN CA . 16665 1 275 . 1 1 25 25 GLN CB C 13 33.525 0.012 . 1 . . . . 25 GLN CB . 16665 1 276 . 1 1 25 25 GLN CG C 13 34.305 0.000 . 1 . . . . 25 GLN CG . 16665 1 277 . 1 1 25 25 GLN N N 15 119.485 0.029 . 1 . . . . 25 GLN N . 16665 1 278 . 1 1 25 25 GLN NE2 N 15 112.288 0.000 . 1 . . . . 25 GLN NE2 . 16665 1 279 . 1 1 26 26 VAL H H 1 8.469 0.003 . 1 . . . . 26 VAL H . 16665 1 280 . 1 1 26 26 VAL HA H 1 4.281 0.004 . 1 . . . . 26 VAL HA . 16665 1 281 . 1 1 26 26 VAL HB H 1 2.086 0.004 . 1 . . . . 26 VAL HB . 16665 1 282 . 1 1 26 26 VAL HG11 H 1 1.034 0.001 . 2 . . . . 26 VAL QG1 . 16665 1 283 . 1 1 26 26 VAL HG12 H 1 1.034 0.001 . 2 . . . . 26 VAL QG1 . 16665 1 284 . 1 1 26 26 VAL HG13 H 1 1.034 0.001 . 2 . . . . 26 VAL QG1 . 16665 1 285 . 1 1 26 26 VAL HG21 H 1 1.178 0.000 . 2 . . . . 26 VAL QG2 . 16665 1 286 . 1 1 26 26 VAL HG22 H 1 1.178 0.000 . 2 . . . . 26 VAL QG2 . 16665 1 287 . 1 1 26 26 VAL HG23 H 1 1.178 0.000 . 2 . . . . 26 VAL QG2 . 16665 1 288 . 1 1 26 26 VAL CA C 13 61.778 0.000 . 1 . . . . 26 VAL CA . 16665 1 289 . 1 1 26 26 VAL CB C 13 34.316 0.000 . 1 . . . . 26 VAL CB . 16665 1 290 . 1 1 26 26 VAL CG1 C 13 21.672 0.063 . 1 . . . . 26 VAL CG1 . 16665 1 291 . 1 1 26 26 VAL CG2 C 13 23.849 0.000 . 1 . . . . 26 VAL CG2 . 16665 1 292 . 1 1 26 26 VAL N N 15 119.879 0.000 . 1 . . . . 26 VAL N . 16665 1 293 . 1 1 27 27 GLU H H 1 8.718 0.002 . 1 . . . . 27 GLU H . 16665 1 294 . 1 1 27 27 GLU HA H 1 4.333 0.001 . 1 . . . . 27 GLU HA . 16665 1 295 . 1 1 27 27 GLU HB2 H 1 1.604 0.003 . 2 . . . . 27 GLU HB2 . 16665 1 296 . 1 1 27 27 GLU HB3 H 1 1.807 0.000 . 2 . . . . 27 GLU HB3 . 16665 1 297 . 1 1 27 27 GLU HG2 H 1 1.800 0.013 . 2 . . . . 27 GLU HG2 . 16665 1 298 . 1 1 27 27 GLU HG3 H 1 1.874 0.009 . 2 . . . . 27 GLU HG3 . 16665 1 299 . 1 1 27 27 GLU CA C 13 53.467 0.000 . 1 . . . . 27 GLU CA . 16665 1 300 . 1 1 27 27 GLU CB C 13 30.897 0.000 . 1 . . . . 27 GLU CB . 16665 1 301 . 1 1 27 27 GLU CG C 13 37.634 0.113 . 1 . . . . 27 GLU CG . 16665 1 302 . 1 1 27 27 GLU N N 15 125.728 0.000 . 1 . . . . 27 GLU N . 16665 1 303 . 1 1 28 28 HIS H H 1 6.271 0.001 . 1 . . . . 28 HIS H . 16665 1 304 . 1 1 28 28 HIS HA H 1 5.023 0.003 . 1 . . . . 28 HIS HA . 16665 1 305 . 1 1 28 28 HIS HB2 H 1 2.534 0.006 . 2 . . . . 28 HIS HB2 . 16665 1 306 . 1 1 28 28 HIS HB3 H 1 2.636 0.008 . 2 . . . . 28 HIS HB3 . 16665 1 307 . 1 1 28 28 HIS HD2 H 1 7.139 0.006 . 1 . . . . 28 HIS HD2 . 16665 1 308 . 1 1 28 28 HIS HE1 H 1 8.080 0.000 . 1 . . . . 28 HIS HE1 . 16665 1 309 . 1 1 28 28 HIS CA C 13 54.648 0.000 . 1 . . . . 28 HIS CA . 16665 1 310 . 1 1 28 28 HIS CB C 13 33.375 0.093 . 1 . . . . 28 HIS CB . 16665 1 311 . 1 1 28 28 HIS CD2 C 13 119.840 0.000 . 1 . . . . 28 HIS CD2 . 16665 1 312 . 1 1 28 28 HIS CE1 C 13 136.050 0.000 . 1 . . . . 28 HIS CE1 . 16665 1 313 . 1 1 28 28 HIS N N 15 115.190 0.000 . 1 . . . . 28 HIS N . 16665 1 314 . 1 1 29 29 VAL H H 1 8.645 0.014 . 1 . . . . 29 VAL H . 16665 1 315 . 1 1 29 29 VAL HA H 1 4.800 0.004 . 1 . . . . 29 VAL HA . 16665 1 316 . 1 1 29 29 VAL HB H 1 1.989 0.006 . 1 . . . . 29 VAL HB . 16665 1 317 . 1 1 29 29 VAL HG11 H 1 0.987 0.003 . 2 . . . . 29 VAL QG1 . 16665 1 318 . 1 1 29 29 VAL HG12 H 1 0.987 0.003 . 2 . . . . 29 VAL QG1 . 16665 1 319 . 1 1 29 29 VAL HG13 H 1 0.987 0.003 . 2 . . . . 29 VAL QG1 . 16665 1 320 . 1 1 29 29 VAL HG21 H 1 0.865 0.007 . 2 . . . . 29 VAL QG2 . 16665 1 321 . 1 1 29 29 VAL HG22 H 1 0.865 0.007 . 2 . . . . 29 VAL QG2 . 16665 1 322 . 1 1 29 29 VAL HG23 H 1 0.865 0.007 . 2 . . . . 29 VAL QG2 . 16665 1 323 . 1 1 29 29 VAL CA C 13 62.641 0.000 . 1 . . . . 29 VAL CA . 16665 1 324 . 1 1 29 29 VAL CB C 13 33.359 0.000 . 1 . . . . 29 VAL CB . 16665 1 325 . 1 1 29 29 VAL CG1 C 13 21.178 0.035 . 1 . . . . 29 VAL CG1 . 16665 1 326 . 1 1 29 29 VAL CG2 C 13 21.148 0.029 . 1 . . . . 29 VAL CG2 . 16665 1 327 . 1 1 29 29 VAL N N 15 121.129 0.000 . 1 . . . . 29 VAL N . 16665 1 328 . 1 1 30 30 TYR H H 1 8.723 0.006 . 1 . . . . 30 TYR H . 16665 1 329 . 1 1 30 30 TYR HA H 1 5.133 0.004 . 1 . . . . 30 TYR HA . 16665 1 330 . 1 1 30 30 TYR HB2 H 1 2.383 0.010 . 2 . . . . 30 TYR HB2 . 16665 1 331 . 1 1 30 30 TYR HB3 H 1 2.768 0.007 . 2 . . . . 30 TYR HB3 . 16665 1 332 . 1 1 30 30 TYR HD1 H 1 6.861 0.004 . 1 . . . . 30 TYR HD1 . 16665 1 333 . 1 1 30 30 TYR HD2 H 1 6.861 0.004 . 1 . . . . 30 TYR HD2 . 16665 1 334 . 1 1 30 30 TYR HE1 H 1 6.185 0.004 . 1 . . . . 30 TYR HE1 . 16665 1 335 . 1 1 30 30 TYR HE2 H 1 6.185 0.004 . 1 . . . . 30 TYR HE2 . 16665 1 336 . 1 1 30 30 TYR CA C 13 56.470 0.000 . 1 . . . . 30 TYR CA . 16665 1 337 . 1 1 30 30 TYR CB C 13 42.805 0.000 . 1 . . . . 30 TYR CB . 16665 1 338 . 1 1 30 30 TYR CD1 C 13 131.422 0.000 . 1 . . . . 30 TYR CD1 . 16665 1 339 . 1 1 30 30 TYR CE1 C 13 115.563 0.000 . 1 . . . . 30 TYR CE1 . 16665 1 340 . 1 1 30 30 TYR N N 15 126.166 0.000 . 1 . . . . 30 TYR N . 16665 1 341 . 1 1 31 31 LYS H H 1 8.629 0.002 . 1 . . . . 31 LYS H . 16665 1 342 . 1 1 31 31 LYS HA H 1 5.791 0.006 . 1 . . . . 31 LYS HA . 16665 1 343 . 1 1 31 31 LYS HB2 H 1 1.349 0.013 . 2 . . . . 31 LYS HB2 . 16665 1 344 . 1 1 31 31 LYS HB3 H 1 1.966 0.007 . 2 . . . . 31 LYS HB3 . 16665 1 345 . 1 1 31 31 LYS HD2 H 1 1.422 0.003 . 1 . . . . 31 LYS HD2 . 16665 1 346 . 1 1 31 31 LYS HE2 H 1 2.831 0.000 . 2 . . . . 31 LYS HE2 . 16665 1 347 . 1 1 31 31 LYS HE3 H 1 2.818 0.000 . 2 . . . . 31 LYS HE3 . 16665 1 348 . 1 1 31 31 LYS HG2 H 1 1.135 0.008 . 2 . . . . 31 LYS HG2 . 16665 1 349 . 1 1 31 31 LYS HG3 H 1 1.755 0.006 . 2 . . . . 31 LYS HG3 . 16665 1 350 . 1 1 31 31 LYS CA C 13 53.852 0.000 . 1 . . . . 31 LYS CA . 16665 1 351 . 1 1 31 31 LYS CB C 13 35.162 0.000 . 1 . . . . 31 LYS CB . 16665 1 352 . 1 1 31 31 LYS CD C 13 28.976 0.156 . 1 . . . . 31 LYS CD . 16665 1 353 . 1 1 31 31 LYS CE C 13 41.758 0.099 . 1 . . . . 31 LYS CE . 16665 1 354 . 1 1 31 31 LYS CG C 13 24.180 0.118 . 1 . . . . 31 LYS CG . 16665 1 355 . 1 1 31 31 LYS N N 15 122.602 0.000 . 1 . . . . 31 LYS N . 16665 1 356 . 1 1 32 32 PHE H H 1 10.058 0.006 . 1 . . . . 32 PHE H . 16665 1 357 . 1 1 32 32 PHE HA H 1 5.386 0.001 . 1 . . . . 32 PHE HA . 16665 1 358 . 1 1 32 32 PHE HB2 H 1 3.120 0.008 . 2 . . . . 32 PHE HB2 . 16665 1 359 . 1 1 32 32 PHE HB3 H 1 3.324 0.003 . 2 . . . . 32 PHE HB3 . 16665 1 360 . 1 1 32 32 PHE HD1 H 1 7.364 0.002 . 1 . . . . 32 PHE HD1 . 16665 1 361 . 1 1 32 32 PHE HD2 H 1 7.364 0.002 . 1 . . . . 32 PHE HD2 . 16665 1 362 . 1 1 32 32 PHE HE1 H 1 7.127 0.005 . 1 . . . . 32 PHE HE1 . 16665 1 363 . 1 1 32 32 PHE HE2 H 1 7.127 0.005 . 1 . . . . 32 PHE HE2 . 16665 1 364 . 1 1 32 32 PHE HZ H 1 6.714 0.005 . 1 . . . . 32 PHE HZ . 16665 1 365 . 1 1 32 32 PHE CA C 13 55.923 0.000 . 1 . . . . 32 PHE CA . 16665 1 366 . 1 1 32 32 PHE CB C 13 41.573 0.000 . 1 . . . . 32 PHE CB . 16665 1 367 . 1 1 32 32 PHE CD1 C 13 131.070 0.103 . 1 . . . . 32 PHE CD1 . 16665 1 368 . 1 1 32 32 PHE CE1 C 13 128.572 0.000 . 1 . . . . 32 PHE CE1 . 16665 1 369 . 1 1 32 32 PHE CZ C 13 125.617 0.000 . 1 . . . . 32 PHE CZ . 16665 1 370 . 1 1 32 32 PHE N N 15 125.575 0.000 . 1 . . . . 32 PHE N . 16665 1 371 . 1 1 33 33 ARG H H 1 9.861 0.003 . 1 . . . . 33 ARG H . 16665 1 372 . 1 1 33 33 ARG HA H 1 5.009 0.003 . 1 . . . . 33 ARG HA . 16665 1 373 . 1 1 33 33 ARG HB2 H 1 1.765 0.006 . 2 . . . . 33 ARG HB2 . 16665 1 374 . 1 1 33 33 ARG HB3 H 1 2.029 0.007 . 2 . . . . 33 ARG HB3 . 16665 1 375 . 1 1 33 33 ARG HD2 H 1 3.101 0.011 . 2 . . . . 33 ARG HD2 . 16665 1 376 . 1 1 33 33 ARG HD3 H 1 3.066 0.006 . 2 . . . . 33 ARG HD3 . 16665 1 377 . 1 1 33 33 ARG HG2 H 1 1.459 0.003 . 2 . . . . 33 ARG HG2 . 16665 1 378 . 1 1 33 33 ARG HG3 H 1 1.671 0.001 . 2 . . . . 33 ARG HG3 . 16665 1 379 . 1 1 33 33 ARG CA C 13 55.256 0.000 . 1 . . . . 33 ARG CA . 16665 1 380 . 1 1 33 33 ARG CB C 13 31.206 0.000 . 1 . . . . 33 ARG CB . 16665 1 381 . 1 1 33 33 ARG CD C 13 44.087 0.000 . 1 . . . . 33 ARG CD . 16665 1 382 . 1 1 33 33 ARG CG C 13 26.471 0.049 . 1 . . . . 33 ARG CG . 16665 1 383 . 1 1 33 33 ARG N N 15 126.701 0.000 . 1 . . . . 33 ARG N . 16665 1 384 . 1 1 34 34 ILE H H 1 9.061 0.008 . 1 . . . . 34 ILE H . 16665 1 385 . 1 1 34 34 ILE HA H 1 5.189 0.008 . 1 . . . . 34 ILE HA . 16665 1 386 . 1 1 34 34 ILE HB H 1 2.251 0.008 . 1 . . . . 34 ILE HB . 16665 1 387 . 1 1 34 34 ILE HD11 H 1 1.063 0.000 . 1 . . . . 34 ILE QD1 . 16665 1 388 . 1 1 34 34 ILE HD12 H 1 1.063 0.000 . 1 . . . . 34 ILE QD1 . 16665 1 389 . 1 1 34 34 ILE HD13 H 1 1.063 0.000 . 1 . . . . 34 ILE QD1 . 16665 1 390 . 1 1 34 34 ILE HG12 H 1 1.664 0.003 . 2 . . . . 34 ILE HG12 . 16665 1 391 . 1 1 34 34 ILE HG13 H 1 1.961 0.007 . 2 . . . . 34 ILE HG13 . 16665 1 392 . 1 1 34 34 ILE HG21 H 1 1.099 0.010 . 1 . . . . 34 ILE QG2 . 16665 1 393 . 1 1 34 34 ILE HG22 H 1 1.099 0.010 . 1 . . . . 34 ILE QG2 . 16665 1 394 . 1 1 34 34 ILE HG23 H 1 1.099 0.010 . 1 . . . . 34 ILE QG2 . 16665 1 395 . 1 1 34 34 ILE CA C 13 57.467 0.000 . 1 . . . . 34 ILE CA . 16665 1 396 . 1 1 34 34 ILE CB C 13 36.257 0.113 . 1 . . . . 34 ILE CB . 16665 1 397 . 1 1 34 34 ILE CD1 C 13 9.405 0.000 . 1 . . . . 34 ILE CD1 . 16665 1 398 . 1 1 34 34 ILE CG1 C 13 26.672 0.000 . 1 . . . . 34 ILE CG1 . 16665 1 399 . 1 1 34 34 ILE CG2 C 13 17.929 0.000 . 1 . . . . 34 ILE CG2 . 16665 1 400 . 1 1 34 34 ILE N N 15 123.913 0.105 . 1 . . . . 34 ILE N . 16665 1 401 . 1 1 35 35 THR H H 1 9.081 0.001 . 1 . . . . 35 THR H . 16665 1 402 . 1 1 35 35 THR HA H 1 5.376 0.003 . 1 . . . . 35 THR HA . 16665 1 403 . 1 1 35 35 THR HB H 1 3.696 0.009 . 1 . . . . 35 THR HB . 16665 1 404 . 1 1 35 35 THR HG21 H 1 0.809 0.012 . 1 . . . . 35 THR QG2 . 16665 1 405 . 1 1 35 35 THR HG22 H 1 0.809 0.012 . 1 . . . . 35 THR QG2 . 16665 1 406 . 1 1 35 35 THR HG23 H 1 0.809 0.012 . 1 . . . . 35 THR QG2 . 16665 1 407 . 1 1 35 35 THR CA C 13 59.345 0.000 . 1 . . . . 35 THR CA . 16665 1 408 . 1 1 35 35 THR CB C 13 71.306 0.000 . 1 . . . . 35 THR CB . 16665 1 409 . 1 1 35 35 THR CG2 C 13 21.125 0.000 . 1 . . . . 35 THR CG2 . 16665 1 410 . 1 1 35 35 THR N N 15 118.316 0.000 . 1 . . . . 35 THR N . 16665 1 411 . 1 1 36 36 GLN H H 1 8.735 0.005 . 1 . . . . 36 GLN H . 16665 1 412 . 1 1 36 36 GLN HA H 1 4.893 0.002 . 1 . . . . 36 GLN HA . 16665 1 413 . 1 1 36 36 GLN HB2 H 1 1.879 0.006 . 2 . . . . 36 GLN HB2 . 16665 1 414 . 1 1 36 36 GLN HB3 H 1 2.039 0.002 . 2 . . . . 36 GLN HB3 . 16665 1 415 . 1 1 36 36 GLN HE21 H 1 7.615 0.007 . 2 . . . . 36 GLN HE21 . 16665 1 416 . 1 1 36 36 GLN HE22 H 1 6.814 0.015 . 2 . . . . 36 GLN HE22 . 16665 1 417 . 1 1 36 36 GLN HG2 H 1 2.300 0.003 . 2 . . . . 36 GLN HG2 . 16665 1 418 . 1 1 36 36 GLN HG3 H 1 2.310 0.000 . 2 . . . . 36 GLN HG3 . 16665 1 419 . 1 1 36 36 GLN CA C 13 55.852 0.000 . 1 . . . . 36 GLN CA . 16665 1 420 . 1 1 36 36 GLN CB C 13 32.495 0.071 . 1 . . . . 36 GLN CB . 16665 1 421 . 1 1 36 36 GLN CG C 13 34.703 0.000 . 1 . . . . 36 GLN CG . 16665 1 422 . 1 1 36 36 GLN N N 15 118.628 0.000 . 1 . . . . 36 GLN N . 16665 1 423 . 1 1 36 36 GLN NE2 N 15 111.796 0.000 . 1 . . . . 36 GLN NE2 . 16665 1 424 . 1 1 37 37 GLY H H 1 10.636 0.002 . 1 . . . . 37 GLY H . 16665 1 425 . 1 1 37 37 GLY HA2 H 1 3.931 0.007 . 2 . . . . 37 GLY HA2 . 16665 1 426 . 1 1 37 37 GLY HA3 H 1 3.949 0.008 . 2 . . . . 37 GLY HA3 . 16665 1 427 . 1 1 37 37 GLY CA C 13 47.003 0.000 . 1 . . . . 37 GLY CA . 16665 1 428 . 1 1 37 37 GLY N N 15 122.600 0.000 . 1 . . . . 37 GLY N . 16665 1 429 . 1 1 38 38 GLY H H 1 9.429 0.004 . 1 . . . . 38 GLY H . 16665 1 430 . 1 1 38 38 GLY HA2 H 1 3.503 0.002 . 2 . . . . 38 GLY HA2 . 16665 1 431 . 1 1 38 38 GLY HA3 H 1 4.227 0.001 . 2 . . . . 38 GLY HA3 . 16665 1 432 . 1 1 38 38 GLY CA C 13 44.925 0.000 . 1 . . . . 38 GLY CA . 16665 1 433 . 1 1 38 38 GLY N N 15 106.126 0.000 . 1 . . . . 38 GLY N . 16665 1 434 . 1 1 39 39 LYS H H 1 7.289 0.005 . 1 . . . . 39 LYS H . 16665 1 435 . 1 1 39 39 LYS HA H 1 4.575 0.007 . 1 . . . . 39 LYS HA . 16665 1 436 . 1 1 39 39 LYS HB2 H 1 1.788 0.005 . 2 . . . . 39 LYS HB2 . 16665 1 437 . 1 1 39 39 LYS HB3 H 1 1.734 0.005 . 2 . . . . 39 LYS HB3 . 16665 1 438 . 1 1 39 39 LYS HD2 H 1 1.652 0.006 . 1 . . . . 39 LYS HD2 . 16665 1 439 . 1 1 39 39 LYS HE2 H 1 2.930 0.000 . 1 . . . . 39 LYS HE2 . 16665 1 440 . 1 1 39 39 LYS HG2 H 1 1.335 0.006 . 1 . . . . 39 LYS HG2 . 16665 1 441 . 1 1 39 39 LYS HG3 H 1 1.335 0.005 . 1 . . . . 39 LYS HG3 . 16665 1 442 . 1 1 39 39 LYS CA C 13 54.074 0.000 . 1 . . . . 39 LYS CA . 16665 1 443 . 1 1 39 39 LYS CB C 13 33.451 0.100 . 1 . . . . 39 LYS CB . 16665 1 444 . 1 1 39 39 LYS CD C 13 28.924 0.000 . 1 . . . . 39 LYS CD . 16665 1 445 . 1 1 39 39 LYS CE C 13 41.780 0.000 . 1 . . . . 39 LYS CE . 16665 1 446 . 1 1 39 39 LYS CG C 13 24.463 0.191 . 1 . . . . 39 LYS CG . 16665 1 447 . 1 1 39 39 LYS N N 15 120.140 0.000 . 1 . . . . 39 LYS N . 16665 1 448 . 1 1 40 40 VAL H H 1 8.848 0.004 . 1 . . . . 40 VAL H . 16665 1 449 . 1 1 40 40 VAL HA H 1 3.649 0.003 . 1 . . . . 40 VAL HA . 16665 1 450 . 1 1 40 40 VAL HB H 1 1.903 0.005 . 1 . . . . 40 VAL HB . 16665 1 451 . 1 1 40 40 VAL HG11 H 1 0.773 0.001 . 2 . . . . 40 VAL QG1 . 16665 1 452 . 1 1 40 40 VAL HG12 H 1 0.773 0.001 . 2 . . . . 40 VAL QG1 . 16665 1 453 . 1 1 40 40 VAL HG13 H 1 0.773 0.001 . 2 . . . . 40 VAL QG1 . 16665 1 454 . 1 1 40 40 VAL HG21 H 1 0.891 0.001 . 2 . . . . 40 VAL QG2 . 16665 1 455 . 1 1 40 40 VAL HG22 H 1 0.891 0.001 . 2 . . . . 40 VAL QG2 . 16665 1 456 . 1 1 40 40 VAL HG23 H 1 0.891 0.001 . 2 . . . . 40 VAL QG2 . 16665 1 457 . 1 1 40 40 VAL CA C 13 64.629 0.000 . 1 . . . . 40 VAL CA . 16665 1 458 . 1 1 40 40 VAL CB C 13 31.401 0.000 . 1 . . . . 40 VAL CB . 16665 1 459 . 1 1 40 40 VAL CG1 C 13 21.099 0.000 . 1 . . . . 40 VAL CG1 . 16665 1 460 . 1 1 40 40 VAL CG2 C 13 22.114 0.046 . 1 . . . . 40 VAL CG2 . 16665 1 461 . 1 1 40 40 VAL N N 15 124.340 0.000 . 1 . . . . 40 VAL N . 16665 1 462 . 1 1 41 41 VAL H H 1 9.263 0.001 . 1 . . . . 41 VAL H . 16665 1 463 . 1 1 41 41 VAL HA H 1 4.496 0.001 . 1 . . . . 41 VAL HA . 16665 1 464 . 1 1 41 41 VAL HB H 1 2.183 0.008 . 1 . . . . 41 VAL HB . 16665 1 465 . 1 1 41 41 VAL HG11 H 1 0.853 0.006 . 2 . . . . 41 VAL QG1 . 16665 1 466 . 1 1 41 41 VAL HG12 H 1 0.853 0.006 . 2 . . . . 41 VAL QG1 . 16665 1 467 . 1 1 41 41 VAL HG13 H 1 0.853 0.006 . 2 . . . . 41 VAL QG1 . 16665 1 468 . 1 1 41 41 VAL HG21 H 1 0.991 0.003 . 2 . . . . 41 VAL QG2 . 16665 1 469 . 1 1 41 41 VAL HG22 H 1 0.991 0.003 . 2 . . . . 41 VAL QG2 . 16665 1 470 . 1 1 41 41 VAL HG23 H 1 0.991 0.003 . 2 . . . . 41 VAL QG2 . 16665 1 471 . 1 1 41 41 VAL CA C 13 61.495 0.000 . 1 . . . . 41 VAL CA . 16665 1 472 . 1 1 41 41 VAL CB C 13 33.759 0.000 . 1 . . . . 41 VAL CB . 16665 1 473 . 1 1 41 41 VAL CG1 C 13 20.170 0.000 . 1 . . . . 41 VAL CG1 . 16665 1 474 . 1 1 41 41 VAL CG2 C 13 21.936 0.000 . 1 . . . . 41 VAL CG2 . 16665 1 475 . 1 1 41 41 VAL N N 15 122.513 0.000 . 1 . . . . 41 VAL N . 16665 1 476 . 1 1 42 42 LYS H H 1 7.656 0.002 . 1 . . . . 42 LYS H . 16665 1 477 . 1 1 42 42 LYS HA H 1 4.254 0.006 . 1 . . . . 42 LYS HA . 16665 1 478 . 1 1 42 42 LYS HB2 H 1 1.307 0.004 . 2 . . . . 42 LYS HB2 . 16665 1 479 . 1 1 42 42 LYS HB3 H 1 1.509 0.004 . 2 . . . . 42 LYS HB3 . 16665 1 480 . 1 1 42 42 LYS HD2 H 1 1.645 0.008 . 2 . . . . 42 LYS HD2 . 16665 1 481 . 1 1 42 42 LYS HD3 H 1 1.619 0.013 . 2 . . . . 42 LYS HD3 . 16665 1 482 . 1 1 42 42 LYS HE2 H 1 2.564 0.006 . 2 . . . . 42 LYS HE2 . 16665 1 483 . 1 1 42 42 LYS HE3 H 1 2.659 0.004 . 2 . . . . 42 LYS HE3 . 16665 1 484 . 1 1 42 42 LYS HG2 H 1 0.842 0.005 . 2 . . . . 42 LYS HG2 . 16665 1 485 . 1 1 42 42 LYS HG3 H 1 1.016 0.005 . 2 . . . . 42 LYS HG3 . 16665 1 486 . 1 1 42 42 LYS CA C 13 57.173 0.000 . 1 . . . . 42 LYS CA . 16665 1 487 . 1 1 42 42 LYS CB C 13 36.838 0.000 . 1 . . . . 42 LYS CB . 16665 1 488 . 1 1 42 42 LYS CD C 13 29.882 0.000 . 1 . . . . 42 LYS CD . 16665 1 489 . 1 1 42 42 LYS CE C 13 41.715 0.163 . 1 . . . . 42 LYS CE . 16665 1 490 . 1 1 42 42 LYS CG C 13 25.700 0.088 . 1 . . . . 42 LYS CG . 16665 1 491 . 1 1 42 42 LYS N N 15 121.350 0.000 . 1 . . . . 42 LYS N . 16665 1 492 . 1 1 43 43 ASN H H 1 7.827 0.005 . 1 . . . . 43 ASN H . 16665 1 493 . 1 1 43 43 ASN HA H 1 5.703 0.000 . 1 . . . . 43 ASN HA . 16665 1 494 . 1 1 43 43 ASN HB2 H 1 2.319 0.007 . 2 . . . . 43 ASN HB2 . 16665 1 495 . 1 1 43 43 ASN HB3 H 1 2.288 0.007 . 2 . . . . 43 ASN HB3 . 16665 1 496 . 1 1 43 43 ASN HD21 H 1 6.254 0.006 . 2 . . . . 43 ASN HD21 . 16665 1 497 . 1 1 43 43 ASN HD22 H 1 7.089 0.003 . 2 . . . . 43 ASN HD22 . 16665 1 498 . 1 1 43 43 ASN CA C 13 52.348 0.000 . 1 . . . . 43 ASN CA . 16665 1 499 . 1 1 43 43 ASN CB C 13 43.512 0.000 . 1 . . . . 43 ASN CB . 16665 1 500 . 1 1 43 43 ASN N N 15 120.739 0.000 . 1 . . . . 43 ASN N . 16665 1 501 . 1 1 43 43 ASN ND2 N 15 111.395 0.000 . 1 . . . . 43 ASN ND2 . 16665 1 502 . 1 1 44 44 TRP H H 1 9.309 0.005 . 1 . . . . 44 TRP H . 16665 1 503 . 1 1 44 44 TRP HA H 1 5.207 0.003 . 1 . . . . 44 TRP HA . 16665 1 504 . 1 1 44 44 TRP HB2 H 1 2.729 0.006 . 2 . . . . 44 TRP HB2 . 16665 1 505 . 1 1 44 44 TRP HB3 H 1 2.731 0.006 . 2 . . . . 44 TRP HB3 . 16665 1 506 . 1 1 44 44 TRP HD1 H 1 6.069 0.003 . 1 . . . . 44 TRP HD1 . 16665 1 507 . 1 1 44 44 TRP HE1 H 1 10.076 0.010 . 1 . . . . 44 TRP HE1 . 16665 1 508 . 1 1 44 44 TRP HE3 H 1 6.936 0.003 . 1 . . . . 44 TRP HE3 . 16665 1 509 . 1 1 44 44 TRP HH2 H 1 7.031 0.000 . 1 . . . . 44 TRP HH2 . 16665 1 510 . 1 1 44 44 TRP HZ2 H 1 7.237 0.005 . 1 . . . . 44 TRP HZ2 . 16665 1 511 . 1 1 44 44 TRP HZ3 H 1 6.826 0.002 . 1 . . . . 44 TRP HZ3 . 16665 1 512 . 1 1 44 44 TRP CA C 13 55.282 0.000 . 1 . . . . 44 TRP CA . 16665 1 513 . 1 1 44 44 TRP CB C 13 33.651 0.000 . 1 . . . . 44 TRP CB . 16665 1 514 . 1 1 44 44 TRP CD1 C 13 125.000 0.000 . 1 . . . . 44 TRP CD1 . 16665 1 515 . 1 1 44 44 TRP CE3 C 13 117.200 0.000 . 1 . . . . 44 TRP CE3 . 16665 1 516 . 1 1 44 44 TRP CH2 C 13 122.306 0.000 . 1 . . . . 44 TRP CH2 . 16665 1 517 . 1 1 44 44 TRP CZ2 C 13 111.917 0.000 . 1 . . . . 44 TRP CZ2 . 16665 1 518 . 1 1 44 44 TRP CZ3 C 13 119.287 0.000 . 1 . . . . 44 TRP CZ3 . 16665 1 519 . 1 1 44 44 TRP N N 15 120.615 0.062 . 1 . . . . 44 TRP N . 16665 1 520 . 1 1 45 45 VAL H H 1 9.802 0.006 . 1 . . . . 45 VAL H . 16665 1 521 . 1 1 45 45 VAL HA H 1 4.938 0.002 . 1 . . . . 45 VAL HA . 16665 1 522 . 1 1 45 45 VAL HB H 1 2.002 0.007 . 1 . . . . 45 VAL HB . 16665 1 523 . 1 1 45 45 VAL HG11 H 1 0.873 0.008 . 2 . . . . 45 VAL QG1 . 16665 1 524 . 1 1 45 45 VAL HG12 H 1 0.873 0.008 . 2 . . . . 45 VAL QG1 . 16665 1 525 . 1 1 45 45 VAL HG13 H 1 0.873 0.008 . 2 . . . . 45 VAL QG1 . 16665 1 526 . 1 1 45 45 VAL HG21 H 1 0.859 0.002 . 2 . . . . 45 VAL QG2 . 16665 1 527 . 1 1 45 45 VAL HG22 H 1 0.859 0.002 . 2 . . . . 45 VAL QG2 . 16665 1 528 . 1 1 45 45 VAL HG23 H 1 0.859 0.002 . 2 . . . . 45 VAL QG2 . 16665 1 529 . 1 1 45 45 VAL CA C 13 62.406 0.000 . 1 . . . . 45 VAL CA . 16665 1 530 . 1 1 45 45 VAL CB C 13 33.135 0.000 . 1 . . . . 45 VAL CB . 16665 1 531 . 1 1 45 45 VAL CG1 C 13 22.163 0.044 . 1 . . . . 45 VAL CG1 . 16665 1 532 . 1 1 45 45 VAL CG2 C 13 21.908 0.112 . 1 . . . . 45 VAL CG2 . 16665 1 533 . 1 1 45 45 VAL N N 15 122.468 0.000 . 1 . . . . 45 VAL N . 16665 1 534 . 1 1 46 46 MET H H 1 9.708 0.006 . 1 . . . . 46 MET H . 16665 1 535 . 1 1 46 46 MET HA H 1 5.011 0.005 . 1 . . . . 46 MET HA . 16665 1 536 . 1 1 46 46 MET HB2 H 1 1.794 0.003 . 2 . . . . 46 MET HB2 . 16665 1 537 . 1 1 46 46 MET HB3 H 1 2.867 0.003 . 2 . . . . 46 MET HB3 . 16665 1 538 . 1 1 46 46 MET HE1 H 1 2.035 0.000 . 1 . . . . 46 MET QE . 16665 1 539 . 1 1 46 46 MET HE2 H 1 2.035 0.000 . 1 . . . . 46 MET QE . 16665 1 540 . 1 1 46 46 MET HE3 H 1 2.035 0.000 . 1 . . . . 46 MET QE . 16665 1 541 . 1 1 46 46 MET HG2 H 1 2.193 0.005 . 2 . . . . 46 MET HG2 . 16665 1 542 . 1 1 46 46 MET HG3 H 1 2.384 0.009 . 2 . . . . 46 MET HG3 . 16665 1 543 . 1 1 46 46 MET CA C 13 54.274 0.000 . 1 . . . . 46 MET CA . 16665 1 544 . 1 1 46 46 MET CB C 13 35.952 0.000 . 1 . . . . 46 MET CB . 16665 1 545 . 1 1 46 46 MET CE C 13 17.839 0.000 . 1 . . . . 46 MET CE . 16665 1 546 . 1 1 46 46 MET CG C 13 31.436 0.129 . 1 . . . . 46 MET CG . 16665 1 547 . 1 1 46 46 MET N N 15 129.138 0.059 . 1 . . . . 46 MET N . 16665 1 548 . 1 1 47 47 ASP H H 1 9.258 0.005 . 1 . . . . 47 ASP H . 16665 1 549 . 1 1 47 47 ASP HA H 1 4.937 0.007 . 1 . . . . 47 ASP HA . 16665 1 550 . 1 1 47 47 ASP HB2 H 1 2.540 0.002 . 2 . . . . 47 ASP HB2 . 16665 1 551 . 1 1 47 47 ASP HB3 H 1 3.258 0.004 . 2 . . . . 47 ASP HB3 . 16665 1 552 . 1 1 47 47 ASP CA C 13 52.315 0.000 . 1 . . . . 47 ASP CA . 16665 1 553 . 1 1 47 47 ASP CB C 13 41.340 0.014 . 1 . . . . 47 ASP CB . 16665 1 554 . 1 1 47 47 ASP N N 15 127.023 0.000 . 1 . . . . 47 ASP N . 16665 1 555 . 1 1 48 48 LEU H H 1 8.334 0.001 . 1 . . . . 48 LEU H . 16665 1 556 . 1 1 48 48 LEU HA H 1 4.544 0.008 . 1 . . . . 48 LEU HA . 16665 1 557 . 1 1 48 48 LEU HB2 H 1 2.211 0.006 . 2 . . . . 48 LEU HB2 . 16665 1 558 . 1 1 48 48 LEU HB3 H 1 2.552 0.005 . 2 . . . . 48 LEU HB3 . 16665 1 559 . 1 1 48 48 LEU HD11 H 1 0.875 0.000 . 2 . . . . 48 LEU QD1 . 16665 1 560 . 1 1 48 48 LEU HD12 H 1 0.875 0.000 . 2 . . . . 48 LEU QD1 . 16665 1 561 . 1 1 48 48 LEU HD13 H 1 0.875 0.000 . 2 . . . . 48 LEU QD1 . 16665 1 562 . 1 1 48 48 LEU HD21 H 1 0.869 0.011 . 2 . . . . 48 LEU QD2 . 16665 1 563 . 1 1 48 48 LEU HD22 H 1 0.869 0.011 . 2 . . . . 48 LEU QD2 . 16665 1 564 . 1 1 48 48 LEU HD23 H 1 0.869 0.011 . 2 . . . . 48 LEU QD2 . 16665 1 565 . 1 1 48 48 LEU HG H 1 1.050 0.001 . 1 . . . . 48 LEU HG . 16665 1 566 . 1 1 48 48 LEU CA C 13 54.696 0.000 . 1 . . . . 48 LEU CA . 16665 1 567 . 1 1 48 48 LEU CB C 13 41.304 0.000 . 1 . . . . 48 LEU CB . 16665 1 568 . 1 1 48 48 LEU CD1 C 13 22.943 0.143 . 1 . . . . 48 LEU CD1 . 16665 1 569 . 1 1 48 48 LEU CD2 C 13 22.181 0.017 . 1 . . . . 48 LEU CD2 . 16665 1 570 . 1 1 48 48 LEU CG C 13 26.768 0.000 . 1 . . . . 48 LEU CG . 16665 1 571 . 1 1 48 48 LEU N N 15 121.261 0.000 . 1 . . . . 48 LEU N . 16665 1 572 . 1 1 49 49 LYS H H 1 8.692 0.003 . 1 . . . . 49 LYS H . 16665 1 573 . 1 1 49 49 LYS HA H 1 4.211 0.000 . 1 . . . . 49 LYS HA . 16665 1 574 . 1 1 49 49 LYS HB2 H 1 1.843 0.005 . 1 . . . . 49 LYS HB2 . 16665 1 575 . 1 1 49 49 LYS HB3 H 1 1.843 0.005 . 1 . . . . 49 LYS HB3 . 16665 1 576 . 1 1 49 49 LYS HD2 H 1 1.554 0.009 . 1 . . . . 49 LYS HD2 . 16665 1 577 . 1 1 49 49 LYS HE2 H 1 2.887 0.000 . 1 . . . . 49 LYS HE2 . 16665 1 578 . 1 1 49 49 LYS HG2 H 1 1.012 0.002 . 2 . . . . 49 LYS HG2 . 16665 1 579 . 1 1 49 49 LYS HG3 H 1 1.045 0.000 . 2 . . . . 49 LYS HG3 . 16665 1 580 . 1 1 49 49 LYS CA C 13 59.477 0.000 . 1 . . . . 49 LYS CA . 16665 1 581 . 1 1 49 49 LYS CB C 13 31.791 0.000 . 1 . . . . 49 LYS CB . 16665 1 582 . 1 1 49 49 LYS CD C 13 29.198 0.011 . 1 . . . . 49 LYS CD . 16665 1 583 . 1 1 49 49 LYS CE C 13 42.072 0.000 . 1 . . . . 49 LYS CE . 16665 1 584 . 1 1 49 49 LYS CG C 13 25.498 0.000 . 1 . . . . 49 LYS CG . 16665 1 585 . 1 1 49 49 LYS N N 15 122.904 0.000 . 1 . . . . 49 LYS N . 16665 1 586 . 1 1 50 50 ASN H H 1 8.578 0.007 . 1 . . . . 50 ASN H . 16665 1 587 . 1 1 50 50 ASN HA H 1 4.549 0.002 . 1 . . . . 50 ASN HA . 16665 1 588 . 1 1 50 50 ASN HB2 H 1 2.333 0.014 . 2 . . . . 50 ASN HB2 . 16665 1 589 . 1 1 50 50 ASN HB3 H 1 2.652 0.000 . 2 . . . . 50 ASN HB3 . 16665 1 590 . 1 1 50 50 ASN HD21 H 1 7.812 0.005 . 2 . . . . 50 ASN HD21 . 16665 1 591 . 1 1 50 50 ASN HD22 H 1 6.824 0.001 . 2 . . . . 50 ASN HD22 . 16665 1 592 . 1 1 50 50 ASN CA C 13 53.369 0.000 . 1 . . . . 50 ASN CA . 16665 1 593 . 1 1 50 50 ASN CB C 13 39.402 0.000 . 1 . . . . 50 ASN CB . 16665 1 594 . 1 1 50 50 ASN N N 15 116.574 0.000 . 1 . . . . 50 ASN N . 16665 1 595 . 1 1 50 50 ASN ND2 N 15 113.761 0.000 . 1 . . . . 50 ASN ND2 . 16665 1 596 . 1 1 51 51 VAL H H 1 7.321 0.008 . 1 . . . . 51 VAL H . 16665 1 597 . 1 1 51 51 VAL HA H 1 3.386 0.006 . 1 . . . . 51 VAL HA . 16665 1 598 . 1 1 51 51 VAL HB H 1 2.616 0.004 . 1 . . . . 51 VAL HB . 16665 1 599 . 1 1 51 51 VAL HG11 H 1 0.713 0.000 . 2 . . . . 51 VAL QG1 . 16665 1 600 . 1 1 51 51 VAL HG12 H 1 0.713 0.000 . 2 . . . . 51 VAL QG1 . 16665 1 601 . 1 1 51 51 VAL HG13 H 1 0.713 0.000 . 2 . . . . 51 VAL QG1 . 16665 1 602 . 1 1 51 51 VAL HG21 H 1 0.922 0.002 . 2 . . . . 51 VAL QG2 . 16665 1 603 . 1 1 51 51 VAL HG22 H 1 0.922 0.002 . 2 . . . . 51 VAL QG2 . 16665 1 604 . 1 1 51 51 VAL HG23 H 1 0.922 0.002 . 2 . . . . 51 VAL QG2 . 16665 1 605 . 1 1 51 51 VAL CA C 13 65.086 0.000 . 1 . . . . 51 VAL CA . 16665 1 606 . 1 1 51 51 VAL CB C 13 27.861 0.000 . 1 . . . . 51 VAL CB . 16665 1 607 . 1 1 51 51 VAL CG1 C 13 22.104 0.000 . 1 . . . . 51 VAL CG1 . 16665 1 608 . 1 1 51 51 VAL CG2 C 13 24.883 0.000 . 1 . . . . 51 VAL CG2 . 16665 1 609 . 1 1 51 51 VAL N N 15 116.753 0.000 . 1 . . . . 51 VAL N . 16665 1 610 . 1 1 52 52 LYS H H 1 8.592 0.003 . 1 . . . . 52 LYS H . 16665 1 611 . 1 1 52 52 LYS HA H 1 4.599 0.002 . 1 . . . . 52 LYS HA . 16665 1 612 . 1 1 52 52 LYS HB2 H 1 1.882 0.007 . 2 . . . . 52 LYS HB2 . 16665 1 613 . 1 1 52 52 LYS HB3 H 1 1.670 0.007 . 2 . . . . 52 LYS HB3 . 16665 1 614 . 1 1 52 52 LYS HD2 H 1 1.611 0.005 . 1 . . . . 52 LYS HD2 . 16665 1 615 . 1 1 52 52 LYS HE2 H 1 2.931 0.005 . 1 . . . . 52 LYS HE2 . 16665 1 616 . 1 1 52 52 LYS HG2 H 1 1.312 0.010 . 2 . . . . 52 LYS HG2 . 16665 1 617 . 1 1 52 52 LYS HG3 H 1 1.326 0.013 . 2 . . . . 52 LYS HG3 . 16665 1 618 . 1 1 52 52 LYS CA C 13 55.367 0.111 . 1 . . . . 52 LYS CA . 16665 1 619 . 1 1 52 52 LYS CB C 13 36.193 0.000 . 1 . . . . 52 LYS CB . 16665 1 620 . 1 1 52 52 LYS CD C 13 29.016 0.124 . 1 . . . . 52 LYS CD . 16665 1 621 . 1 1 52 52 LYS CE C 13 41.780 0.000 . 1 . . . . 52 LYS CE . 16665 1 622 . 1 1 52 52 LYS CG C 13 24.321 0.000 . 1 . . . . 52 LYS CG . 16665 1 623 . 1 1 52 52 LYS N N 15 121.583 0.000 . 1 . . . . 52 LYS N . 16665 1 624 . 1 1 53 53 LEU H H 1 8.750 0.009 . 1 . . . . 53 LEU H . 16665 1 625 . 1 1 53 53 LEU HA H 1 5.664 0.001 . 1 . . . . 53 LEU HA . 16665 1 626 . 1 1 53 53 LEU HB2 H 1 1.129 0.005 . 2 . . . . 53 LEU HB2 . 16665 1 627 . 1 1 53 53 LEU HB3 H 1 1.991 0.000 . 2 . . . . 53 LEU HB3 . 16665 1 628 . 1 1 53 53 LEU HD11 H 1 1.023 0.002 . 2 . . . . 53 LEU QD1 . 16665 1 629 . 1 1 53 53 LEU HD12 H 1 1.023 0.002 . 2 . . . . 53 LEU QD1 . 16665 1 630 . 1 1 53 53 LEU HD13 H 1 1.023 0.002 . 2 . . . . 53 LEU QD1 . 16665 1 631 . 1 1 53 53 LEU HD21 H 1 0.852 0.001 . 2 . . . . 53 LEU QD2 . 16665 1 632 . 1 1 53 53 LEU HD22 H 1 0.852 0.001 . 2 . . . . 53 LEU QD2 . 16665 1 633 . 1 1 53 53 LEU HD23 H 1 0.852 0.001 . 2 . . . . 53 LEU QD2 . 16665 1 634 . 1 1 53 53 LEU HG H 1 1.667 0.004 . 1 . . . . 53 LEU HG . 16665 1 635 . 1 1 53 53 LEU CA C 13 53.923 0.000 . 1 . . . . 53 LEU CA . 16665 1 636 . 1 1 53 53 LEU CB C 13 44.429 0.000 . 1 . . . . 53 LEU CB . 16665 1 637 . 1 1 53 53 LEU CD1 C 13 23.557 0.000 . 1 . . . . 53 LEU CD1 . 16665 1 638 . 1 1 53 53 LEU CD2 C 13 27.709 0.040 . 1 . . . . 53 LEU CD2 . 16665 1 639 . 1 1 53 53 LEU CG C 13 27.622 0.000 . 1 . . . . 53 LEU CG . 16665 1 640 . 1 1 53 53 LEU N N 15 125.757 0.053 . 1 . . . . 53 LEU N . 16665 1 641 . 1 1 54 54 VAL H H 1 9.112 0.009 . 1 . . . . 54 VAL H . 16665 1 642 . 1 1 54 54 VAL HA H 1 4.815 0.011 . 1 . . . . 54 VAL HA . 16665 1 643 . 1 1 54 54 VAL HB H 1 2.092 0.002 . 1 . . . . 54 VAL HB . 16665 1 644 . 1 1 54 54 VAL HG11 H 1 0.989 0.008 . 2 . . . . 54 VAL QG1 . 16665 1 645 . 1 1 54 54 VAL HG12 H 1 0.989 0.008 . 2 . . . . 54 VAL QG1 . 16665 1 646 . 1 1 54 54 VAL HG13 H 1 0.989 0.008 . 2 . . . . 54 VAL QG1 . 16665 1 647 . 1 1 54 54 VAL HG21 H 1 0.970 0.000 . 2 . . . . 54 VAL QG2 . 16665 1 648 . 1 1 54 54 VAL HG22 H 1 0.970 0.000 . 2 . . . . 54 VAL QG2 . 16665 1 649 . 1 1 54 54 VAL HG23 H 1 0.970 0.000 . 2 . . . . 54 VAL QG2 . 16665 1 650 . 1 1 54 54 VAL CA C 13 59.180 0.000 . 1 . . . . 54 VAL CA . 16665 1 651 . 1 1 54 54 VAL CB C 13 36.437 0.000 . 1 . . . . 54 VAL CB . 16665 1 652 . 1 1 54 54 VAL CG1 C 13 21.466 0.000 . 1 . . . . 54 VAL CG1 . 16665 1 653 . 1 1 54 54 VAL CG2 C 13 21.402 0.000 . 1 . . . . 54 VAL CG2 . 16665 1 654 . 1 1 54 54 VAL N N 15 122.424 0.000 . 1 . . . . 54 VAL N . 16665 1 655 . 1 1 55 55 GLU H H 1 8.627 0.003 . 1 . . . . 55 GLU H . 16665 1 656 . 1 1 55 55 GLU HA H 1 4.570 0.007 . 1 . . . . 55 GLU HA . 16665 1 657 . 1 1 55 55 GLU HB2 H 1 1.350 0.005 . 2 . . . . 55 GLU HB2 . 16665 1 658 . 1 1 55 55 GLU HB3 H 1 1.618 0.007 . 2 . . . . 55 GLU HB3 . 16665 1 659 . 1 1 55 55 GLU HG2 H 1 0.839 0.008 . 2 . . . . 55 GLU HG2 . 16665 1 660 . 1 1 55 55 GLU HG3 H 1 1.189 0.006 . 2 . . . . 55 GLU HG3 . 16665 1 661 . 1 1 55 55 GLU CA C 13 55.566 0.095 . 1 . . . . 55 GLU CA . 16665 1 662 . 1 1 55 55 GLU CB C 13 28.711 0.114 . 1 . . . . 55 GLU CB . 16665 1 663 . 1 1 55 55 GLU CG C 13 35.607 0.000 . 1 . . . . 55 GLU CG . 16665 1 664 . 1 1 55 55 GLU N N 15 126.256 0.000 . 1 . . . . 55 GLU N . 16665 1 665 . 1 1 56 56 SER H H 1 7.598 0.007 . 1 . . . . 56 SER H . 16665 1 666 . 1 1 56 56 SER HA H 1 4.283 0.003 . 1 . . . . 56 SER HA . 16665 1 667 . 1 1 56 56 SER HB2 H 1 3.400 0.001 . 2 . . . . 56 SER HB2 . 16665 1 668 . 1 1 56 56 SER HB3 H 1 3.849 0.002 . 2 . . . . 56 SER HB3 . 16665 1 669 . 1 1 56 56 SER CA C 13 56.995 0.000 . 1 . . . . 56 SER CA . 16665 1 670 . 1 1 56 56 SER CB C 13 64.426 0.000 . 1 . . . . 56 SER CB . 16665 1 671 . 1 1 56 56 SER N N 15 121.514 0.000 . 1 . . . . 56 SER N . 16665 1 672 . 1 1 57 57 ASP H H 1 8.077 0.007 . 1 . . . . 57 ASP H . 16665 1 673 . 1 1 57 57 ASP HA H 1 4.972 0.003 . 1 . . . . 57 ASP HA . 16665 1 674 . 1 1 57 57 ASP HB2 H 1 2.206 0.002 . 2 . . . . 57 ASP HB2 . 16665 1 675 . 1 1 57 57 ASP HB3 H 1 2.562 0.012 . 2 . . . . 57 ASP HB3 . 16665 1 676 . 1 1 57 57 ASP CA C 13 51.304 0.000 . 1 . . . . 57 ASP CA . 16665 1 677 . 1 1 57 57 ASP CB C 13 41.241 0.000 . 1 . . . . 57 ASP CB . 16665 1 678 . 1 1 57 57 ASP N N 15 119.923 0.000 . 1 . . . . 57 ASP N . 16665 1 679 . 1 1 58 58 ASP H H 1 7.255 0.003 . 1 . . . . 58 ASP H . 16665 1 680 . 1 1 58 58 ASP HA H 1 4.433 0.003 . 1 . . . . 58 ASP HA . 16665 1 681 . 1 1 58 58 ASP HB2 H 1 2.351 0.007 . 2 . . . . 58 ASP HB2 . 16665 1 682 . 1 1 58 58 ASP HB3 H 1 2.806 0.009 . 2 . . . . 58 ASP HB3 . 16665 1 683 . 1 1 58 58 ASP CA C 13 54.116 0.000 . 1 . . . . 58 ASP CA . 16665 1 684 . 1 1 58 58 ASP CB C 13 41.938 0.000 . 1 . . . . 58 ASP CB . 16665 1 685 . 1 1 58 58 ASP N N 15 119.834 0.000 . 1 . . . . 58 ASP N . 16665 1 686 . 1 1 59 59 ALA H H 1 8.090 0.003 . 1 . . . . 59 ALA H . 16665 1 687 . 1 1 59 59 ALA HA H 1 4.022 0.008 . 1 . . . . 59 ALA HA . 16665 1 688 . 1 1 59 59 ALA HB1 H 1 1.249 0.002 . 1 . . . . 59 ALA QB . 16665 1 689 . 1 1 59 59 ALA HB2 H 1 1.249 0.002 . 1 . . . . 59 ALA QB . 16665 1 690 . 1 1 59 59 ALA HB3 H 1 1.249 0.002 . 1 . . . . 59 ALA QB . 16665 1 691 . 1 1 59 59 ALA CA C 13 52.744 0.000 . 1 . . . . 59 ALA CA . 16665 1 692 . 1 1 59 59 ALA CB C 13 19.250 0.000 . 1 . . . . 59 ALA CB . 16665 1 693 . 1 1 59 59 ALA N N 15 121.307 0.000 . 1 . . . . 59 ALA N . 16665 1 694 . 1 1 60 60 ALA H H 1 8.086 0.003 . 1 . . . . 60 ALA H . 16665 1 695 . 1 1 60 60 ALA HA H 1 4.423 0.001 . 1 . . . . 60 ALA HA . 16665 1 696 . 1 1 60 60 ALA HB1 H 1 1.120 0.004 . 1 . . . . 60 ALA QB . 16665 1 697 . 1 1 60 60 ALA HB2 H 1 1.120 0.004 . 1 . . . . 60 ALA QB . 16665 1 698 . 1 1 60 60 ALA HB3 H 1 1.120 0.004 . 1 . . . . 60 ALA QB . 16665 1 699 . 1 1 60 60 ALA CA C 13 50.178 0.000 . 1 . . . . 60 ALA CA . 16665 1 700 . 1 1 60 60 ALA CB C 13 24.347 0.000 . 1 . . . . 60 ALA CB . 16665 1 701 . 1 1 60 60 ALA N N 15 118.896 0.000 . 1 . . . . 60 ALA N . 16665 1 702 . 1 1 61 61 GLU H H 1 7.884 0.008 . 1 . . . . 61 GLU H . 16665 1 703 . 1 1 61 61 GLU HA H 1 4.059 0.005 . 1 . . . . 61 GLU HA . 16665 1 704 . 1 1 61 61 GLU HB2 H 1 1.942 0.009 . 1 . . . . 61 GLU HB2 . 16665 1 705 . 1 1 61 61 GLU HB3 H 1 1.942 0.009 . 1 . . . . 61 GLU HB3 . 16665 1 706 . 1 1 61 61 GLU HG2 H 1 2.216 0.005 . 2 . . . . 61 GLU HG2 . 16665 1 707 . 1 1 61 61 GLU HG3 H 1 2.288 0.004 . 2 . . . . 61 GLU HG3 . 16665 1 708 . 1 1 61 61 GLU CA C 13 58.110 0.000 . 1 . . . . 61 GLU CA . 16665 1 709 . 1 1 61 61 GLU CB C 13 31.974 0.000 . 1 . . . . 61 GLU CB . 16665 1 710 . 1 1 61 61 GLU CG C 13 38.415 0.000 . 1 . . . . 61 GLU CG . 16665 1 711 . 1 1 61 61 GLU N N 15 119.209 0.000 . 1 . . . . 61 GLU N . 16665 1 712 . 1 1 62 62 ALA H H 1 7.163 0.004 . 1 . . . . 62 ALA H . 16665 1 713 . 1 1 62 62 ALA HA H 1 4.884 0.001 . 1 . . . . 62 ALA HA . 16665 1 714 . 1 1 62 62 ALA HB1 H 1 1.048 0.001 . 1 . . . . 62 ALA QB . 16665 1 715 . 1 1 62 62 ALA HB2 H 1 1.048 0.001 . 1 . . . . 62 ALA QB . 16665 1 716 . 1 1 62 62 ALA HB3 H 1 1.048 0.001 . 1 . . . . 62 ALA QB . 16665 1 717 . 1 1 62 62 ALA CA C 13 51.952 0.000 . 1 . . . . 62 ALA CA . 16665 1 718 . 1 1 62 62 ALA CB C 13 21.082 0.000 . 1 . . . . 62 ALA CB . 16665 1 719 . 1 1 62 62 ALA N N 15 118.733 0.053 . 1 . . . . 62 ALA N . 16665 1 720 . 1 1 63 63 THR H H 1 8.598 0.010 . 1 . . . . 63 THR H . 16665 1 721 . 1 1 63 63 THR HA H 1 5.181 0.012 . 1 . . . . 63 THR HA . 16665 1 722 . 1 1 63 63 THR HB H 1 3.815 0.005 . 1 . . . . 63 THR HB . 16665 1 723 . 1 1 63 63 THR HG21 H 1 0.975 0.003 . 1 . . . . 63 THR QG2 . 16665 1 724 . 1 1 63 63 THR HG22 H 1 0.975 0.003 . 1 . . . . 63 THR QG2 . 16665 1 725 . 1 1 63 63 THR HG23 H 1 0.975 0.003 . 1 . . . . 63 THR QG2 . 16665 1 726 . 1 1 63 63 THR CA C 13 61.649 0.000 . 1 . . . . 63 THR CA . 16665 1 727 . 1 1 63 63 THR CB C 13 70.764 0.000 . 1 . . . . 63 THR CB . 16665 1 728 . 1 1 63 63 THR CG2 C 13 21.277 0.000 . 1 . . . . 63 THR CG2 . 16665 1 729 . 1 1 63 63 THR N N 15 118.003 0.000 . 1 . . . . 63 THR N . 16665 1 730 . 1 1 64 64 LEU H H 1 9.617 0.007 . 1 . . . . 64 LEU H . 16665 1 731 . 1 1 64 64 LEU HA H 1 5.230 0.006 . 1 . . . . 64 LEU HA . 16665 1 732 . 1 1 64 64 LEU HB2 H 1 1.645 0.004 . 2 . . . . 64 LEU HB2 . 16665 1 733 . 1 1 64 64 LEU HB3 H 1 1.679 0.011 . 2 . . . . 64 LEU HB3 . 16665 1 734 . 1 1 64 64 LEU HD11 H 1 0.858 0.005 . 2 . . . . 64 LEU QD1 . 16665 1 735 . 1 1 64 64 LEU HD12 H 1 0.858 0.005 . 2 . . . . 64 LEU QD1 . 16665 1 736 . 1 1 64 64 LEU HD13 H 1 0.858 0.005 . 2 . . . . 64 LEU QD1 . 16665 1 737 . 1 1 64 64 LEU HD21 H 1 0.555 0.004 . 2 . . . . 64 LEU QD2 . 16665 1 738 . 1 1 64 64 LEU HD22 H 1 0.555 0.004 . 2 . . . . 64 LEU QD2 . 16665 1 739 . 1 1 64 64 LEU HD23 H 1 0.555 0.004 . 2 . . . . 64 LEU QD2 . 16665 1 740 . 1 1 64 64 LEU HG H 1 1.579 0.006 . 1 . . . . 64 LEU HG . 16665 1 741 . 1 1 64 64 LEU CA C 13 55.367 0.000 . 1 . . . . 64 LEU CA . 16665 1 742 . 1 1 64 64 LEU CB C 13 43.857 0.000 . 1 . . . . 64 LEU CB . 16665 1 743 . 1 1 64 64 LEU CD1 C 13 27.686 0.042 . 1 . . . . 64 LEU CD1 . 16665 1 744 . 1 1 64 64 LEU CD2 C 13 24.650 0.000 . 1 . . . . 64 LEU CD2 . 16665 1 745 . 1 1 64 64 LEU CG C 13 29.573 0.000 . 1 . . . . 64 LEU CG . 16665 1 746 . 1 1 64 64 LEU N N 15 131.002 0.018 . 1 . . . . 64 LEU N . 16665 1 747 . 1 1 65 65 THR H H 1 9.162 0.003 . 1 . . . . 65 THR H . 16665 1 748 . 1 1 65 65 THR HA H 1 5.813 0.005 . 1 . . . . 65 THR HA . 16665 1 749 . 1 1 65 65 THR HB H 1 3.947 0.000 . 1 . . . . 65 THR HB . 16665 1 750 . 1 1 65 65 THR HG21 H 1 1.141 0.004 . 1 . . . . 65 THR QG2 . 16665 1 751 . 1 1 65 65 THR HG22 H 1 1.141 0.004 . 1 . . . . 65 THR QG2 . 16665 1 752 . 1 1 65 65 THR HG23 H 1 1.141 0.004 . 1 . . . . 65 THR QG2 . 16665 1 753 . 1 1 65 65 THR CA C 13 61.767 0.000 . 1 . . . . 65 THR CA . 16665 1 754 . 1 1 65 65 THR CB C 13 70.246 0.000 . 1 . . . . 65 THR CB . 16665 1 755 . 1 1 65 65 THR CG2 C 13 20.776 0.000 . 1 . . . . 65 THR CG2 . 16665 1 756 . 1 1 65 65 THR N N 15 120.253 0.063 . 1 . . . . 65 THR N . 16665 1 757 . 1 1 66 66 MET H H 1 9.053 0.003 . 1 . . . . 66 MET H . 16665 1 758 . 1 1 66 66 MET HA H 1 4.829 0.010 . 1 . . . . 66 MET HA . 16665 1 759 . 1 1 66 66 MET HB2 H 1 2.327 0.010 . 1 . . . . 66 MET HB2 . 16665 1 760 . 1 1 66 66 MET HB3 H 1 2.327 0.010 . 1 . . . . 66 MET HB3 . 16665 1 761 . 1 1 66 66 MET HG2 H 1 2.254 0.004 . 2 . . . . 66 MET HG2 . 16665 1 762 . 1 1 66 66 MET HG3 H 1 2.644 0.007 . 2 . . . . 66 MET HG3 . 16665 1 763 . 1 1 66 66 MET CA C 13 54.886 0.000 . 1 . . . . 66 MET CA . 16665 1 764 . 1 1 66 66 MET CB C 13 37.130 0.000 . 1 . . . . 66 MET CB . 16665 1 765 . 1 1 66 66 MET CG C 13 31.431 0.191 . 1 . . . . 66 MET CG . 16665 1 766 . 1 1 66 66 MET N N 15 123.602 0.152 . 1 . . . . 66 MET N . 16665 1 767 . 1 1 67 67 GLU H H 1 8.906 0.007 . 1 . . . . 67 GLU H . 16665 1 768 . 1 1 67 67 GLU HA H 1 4.984 0.003 . 1 . . . . 67 GLU HA . 16665 1 769 . 1 1 67 67 GLU HB2 H 1 2.051 0.007 . 2 . . . . 67 GLU HB2 . 16665 1 770 . 1 1 67 67 GLU HB3 H 1 2.456 0.013 . 2 . . . . 67 GLU HB3 . 16665 1 771 . 1 1 67 67 GLU HG2 H 1 2.251 0.005 . 2 . . . . 67 GLU HG2 . 16665 1 772 . 1 1 67 67 GLU HG3 H 1 2.529 0.004 . 2 . . . . 67 GLU HG3 . 16665 1 773 . 1 1 67 67 GLU CA C 13 55.326 0.000 . 1 . . . . 67 GLU CA . 16665 1 774 . 1 1 67 67 GLU CB C 13 31.261 0.061 . 1 . . . . 67 GLU CB . 16665 1 775 . 1 1 67 67 GLU CG C 13 37.946 0.114 . 1 . . . . 67 GLU CG . 16665 1 776 . 1 1 67 67 GLU N N 15 119.611 0.000 . 1 . . . . 67 GLU N . 16665 1 777 . 1 1 68 68 ASP H H 1 8.690 0.006 . 1 . . . . 68 ASP H . 16665 1 778 . 1 1 68 68 ASP HA H 1 4.373 0.006 . 1 . . . . 68 ASP HA . 16665 1 779 . 1 1 68 68 ASP HB2 H 1 2.634 0.002 . 2 . . . . 68 ASP HB2 . 16665 1 780 . 1 1 68 68 ASP HB3 H 1 2.950 0.007 . 2 . . . . 68 ASP HB3 . 16665 1 781 . 1 1 68 68 ASP CA C 13 58.842 0.000 . 1 . . . . 68 ASP CA . 16665 1 782 . 1 1 68 68 ASP CB C 13 43.328 0.000 . 1 . . . . 68 ASP CB . 16665 1 783 . 1 1 68 68 ASP N N 15 122.290 0.000 . 1 . . . . 68 ASP N . 16665 1 784 . 1 1 69 69 ASP H H 1 8.939 0.011 . 1 . . . . 69 ASP H . 16665 1 785 . 1 1 69 69 ASP HA H 1 4.242 0.008 . 1 . . . . 69 ASP HA . 16665 1 786 . 1 1 69 69 ASP HB2 H 1 2.648 0.009 . 2 . . . . 69 ASP HB2 . 16665 1 787 . 1 1 69 69 ASP HB3 H 1 2.734 0.000 . 2 . . . . 69 ASP HB3 . 16665 1 788 . 1 1 69 69 ASP CA C 13 57.698 0.058 . 1 . . . . 69 ASP CA . 16665 1 789 . 1 1 69 69 ASP CB C 13 40.231 0.000 . 1 . . . . 69 ASP CB . 16665 1 790 . 1 1 69 69 ASP N N 15 114.103 0.061 . 1 . . . . 69 ASP N . 16665 1 791 . 1 1 70 70 ILE H H 1 7.442 0.003 . 1 . . . . 70 ILE H . 16665 1 792 . 1 1 70 70 ILE HA H 1 4.010 0.005 . 1 . . . . 70 ILE HA . 16665 1 793 . 1 1 70 70 ILE HB H 1 2.437 0.003 . 1 . . . . 70 ILE HB . 16665 1 794 . 1 1 70 70 ILE HD11 H 1 0.694 0.004 . 1 . . . . 70 ILE QD1 . 16665 1 795 . 1 1 70 70 ILE HD12 H 1 0.694 0.004 . 1 . . . . 70 ILE QD1 . 16665 1 796 . 1 1 70 70 ILE HD13 H 1 0.694 0.004 . 1 . . . . 70 ILE QD1 . 16665 1 797 . 1 1 70 70 ILE HG12 H 1 1.760 0.009 . 1 . . . . 70 ILE HG12 . 16665 1 798 . 1 1 70 70 ILE HG13 H 1 1.760 0.009 . 1 . . . . 70 ILE HG13 . 16665 1 799 . 1 1 70 70 ILE HG21 H 1 0.942 0.008 . 1 . . . . 70 ILE QG2 . 16665 1 800 . 1 1 70 70 ILE HG22 H 1 0.942 0.008 . 1 . . . . 70 ILE QG2 . 16665 1 801 . 1 1 70 70 ILE HG23 H 1 0.942 0.008 . 1 . . . . 70 ILE QG2 . 16665 1 802 . 1 1 70 70 ILE CA C 13 60.750 0.000 . 1 . . . . 70 ILE CA . 16665 1 803 . 1 1 70 70 ILE CB C 13 34.909 0.000 . 1 . . . . 70 ILE CB . 16665 1 804 . 1 1 70 70 ILE CD1 C 13 8.057 0.000 . 1 . . . . 70 ILE CD1 . 16665 1 805 . 1 1 70 70 ILE CG1 C 13 26.490 0.000 . 1 . . . . 70 ILE CG1 . 16665 1 806 . 1 1 70 70 ILE CG2 C 13 16.600 0.000 . 1 . . . . 70 ILE CG2 . 16665 1 807 . 1 1 70 70 ILE N N 15 121.486 0.000 . 1 . . . . 70 ILE N . 16665 1 808 . 1 1 71 71 MET H H 1 8.181 0.000 . 1 . . . . 71 MET H . 16665 1 809 . 1 1 71 71 MET HA H 1 4.236 0.003 . 1 . . . . 71 MET HA . 16665 1 810 . 1 1 71 71 MET HB2 H 1 2.059 0.000 . 2 . . . . 71 MET HB2 . 16665 1 811 . 1 1 71 71 MET HB3 H 1 2.377 0.003 . 2 . . . . 71 MET HB3 . 16665 1 812 . 1 1 71 71 MET HG2 H 1 1.830 0.011 . 2 . . . . 71 MET HG2 . 16665 1 813 . 1 1 71 71 MET HG3 H 1 3.164 0.003 . 2 . . . . 71 MET HG3 . 16665 1 814 . 1 1 71 71 MET CA C 13 57.748 0.000 . 1 . . . . 71 MET CA . 16665 1 815 . 1 1 71 71 MET CB C 13 31.130 0.000 . 1 . . . . 71 MET CB . 16665 1 816 . 1 1 71 71 MET CG C 13 33.507 0.000 . 1 . . . . 71 MET CG . 16665 1 817 . 1 1 71 71 MET N N 15 120.727 0.000 . 1 . . . . 71 MET N . 16665 1 818 . 1 1 72 72 PHE H H 1 8.422 0.008 . 1 . . . . 72 PHE H . 16665 1 819 . 1 1 72 72 PHE HA H 1 3.861 0.005 . 1 . . . . 72 PHE HA . 16665 1 820 . 1 1 72 72 PHE HB2 H 1 2.645 0.000 . 2 . . . . 72 PHE HB2 . 16665 1 821 . 1 1 72 72 PHE HB3 H 1 3.136 0.000 . 2 . . . . 72 PHE HB3 . 16665 1 822 . 1 1 72 72 PHE HD1 H 1 6.956 0.004 . 1 . . . . 72 PHE HD1 . 16665 1 823 . 1 1 72 72 PHE HD2 H 1 6.956 0.004 . 1 . . . . 72 PHE HD2 . 16665 1 824 . 1 1 72 72 PHE HE1 H 1 7.249 0.006 . 1 . . . . 72 PHE HE1 . 16665 1 825 . 1 1 72 72 PHE HE2 H 1 7.249 0.006 . 1 . . . . 72 PHE HE2 . 16665 1 826 . 1 1 72 72 PHE HZ H 1 6.922 0.001 . 1 . . . . 72 PHE HZ . 16665 1 827 . 1 1 72 72 PHE CA C 13 62.136 0.000 . 1 . . . . 72 PHE CA . 16665 1 828 . 1 1 72 72 PHE CB C 13 39.493 0.000 . 1 . . . . 72 PHE CB . 16665 1 829 . 1 1 72 72 PHE CD1 C 13 129.566 0.000 . 1 . . . . 72 PHE CD1 . 16665 1 830 . 1 1 72 72 PHE CE1 C 13 129.964 0.000 . 1 . . . . 72 PHE CE1 . 16665 1 831 . 1 1 72 72 PHE CZ C 13 129.110 0.000 . 1 . . . . 72 PHE CZ . 16665 1 832 . 1 1 72 72 PHE N N 15 118.271 0.000 . 1 . . . . 72 PHE N . 16665 1 833 . 1 1 73 73 ALA H H 1 7.948 0.006 . 1 . . . . 73 ALA H . 16665 1 834 . 1 1 73 73 ALA HA H 1 3.828 0.006 . 1 . . . . 73 ALA HA . 16665 1 835 . 1 1 73 73 ALA HB1 H 1 1.567 0.002 . 1 . . . . 73 ALA QB . 16665 1 836 . 1 1 73 73 ALA HB2 H 1 1.567 0.002 . 1 . . . . 73 ALA QB . 16665 1 837 . 1 1 73 73 ALA HB3 H 1 1.567 0.002 . 1 . . . . 73 ALA QB . 16665 1 838 . 1 1 73 73 ALA CA C 13 55.538 0.051 . 1 . . . . 73 ALA CA . 16665 1 839 . 1 1 73 73 ALA CB C 13 18.784 0.000 . 1 . . . . 73 ALA CB . 16665 1 840 . 1 1 73 73 ALA N N 15 122.913 0.000 . 1 . . . . 73 ALA N . 16665 1 841 . 1 1 74 74 ILE H H 1 8.979 0.006 . 1 . . . . 74 ILE H . 16665 1 842 . 1 1 74 74 ILE HA H 1 4.308 0.005 . 1 . . . . 74 ILE HA . 16665 1 843 . 1 1 74 74 ILE HB H 1 1.769 0.002 . 1 . . . . 74 ILE HB . 16665 1 844 . 1 1 74 74 ILE HD11 H 1 0.702 0.001 . 1 . . . . 74 ILE QD1 . 16665 1 845 . 1 1 74 74 ILE HD12 H 1 0.702 0.001 . 1 . . . . 74 ILE QD1 . 16665 1 846 . 1 1 74 74 ILE HD13 H 1 0.702 0.001 . 1 . . . . 74 ILE QD1 . 16665 1 847 . 1 1 74 74 ILE HG12 H 1 1.345 0.008 . 2 . . . . 74 ILE HG12 . 16665 1 848 . 1 1 74 74 ILE HG13 H 1 1.104 0.009 . 2 . . . . 74 ILE HG13 . 16665 1 849 . 1 1 74 74 ILE HG21 H 1 0.790 0.009 . 1 . . . . 74 ILE QG2 . 16665 1 850 . 1 1 74 74 ILE HG22 H 1 0.790 0.009 . 1 . . . . 74 ILE QG2 . 16665 1 851 . 1 1 74 74 ILE HG23 H 1 0.790 0.009 . 1 . . . . 74 ILE QG2 . 16665 1 852 . 1 1 74 74 ILE CA C 13 63.754 0.000 . 1 . . . . 74 ILE CA . 16665 1 853 . 1 1 74 74 ILE CB C 13 38.278 0.000 . 1 . . . . 74 ILE CB . 16665 1 854 . 1 1 74 74 ILE CD1 C 13 15.078 0.000 . 1 . . . . 74 ILE CD1 . 16665 1 855 . 1 1 74 74 ILE CG1 C 13 27.678 0.000 . 1 . . . . 74 ILE CG1 . 16665 1 856 . 1 1 74 74 ILE CG2 C 13 16.741 0.000 . 1 . . . . 74 ILE CG2 . 16665 1 857 . 1 1 74 74 ILE N N 15 118.160 0.072 . 1 . . . . 74 ILE N . 16665 1 858 . 1 1 75 75 GLY H H 1 8.739 0.010 . 1 . . . . 75 GLY H . 16665 1 859 . 1 1 75 75 GLY HA2 H 1 3.496 0.008 . 2 . . . . 75 GLY HA2 . 16665 1 860 . 1 1 75 75 GLY HA3 H 1 3.316 0.001 . 2 . . . . 75 GLY HA3 . 16665 1 861 . 1 1 75 75 GLY CA C 13 46.251 0.000 . 1 . . . . 75 GLY CA . 16665 1 862 . 1 1 75 75 GLY N N 15 106.572 0.000 . 1 . . . . 75 GLY N . 16665 1 863 . 1 1 76 76 THR H H 1 7.027 0.004 . 1 . . . . 76 THR H . 16665 1 864 . 1 1 76 76 THR HA H 1 4.221 0.004 . 1 . . . . 76 THR HA . 16665 1 865 . 1 1 76 76 THR HB H 1 4.133 0.001 . 1 . . . . 76 THR HB . 16665 1 866 . 1 1 76 76 THR HG21 H 1 0.428 0.003 . 1 . . . . 76 THR QG2 . 16665 1 867 . 1 1 76 76 THR HG22 H 1 0.428 0.003 . 1 . . . . 76 THR QG2 . 16665 1 868 . 1 1 76 76 THR HG23 H 1 0.428 0.003 . 1 . . . . 76 THR QG2 . 16665 1 869 . 1 1 76 76 THR CA C 13 60.848 0.000 . 1 . . . . 76 THR CA . 16665 1 870 . 1 1 76 76 THR CB C 13 70.010 0.000 . 1 . . . . 76 THR CB . 16665 1 871 . 1 1 76 76 THR CG2 C 13 20.383 0.000 . 1 . . . . 76 THR CG2 . 16665 1 872 . 1 1 76 76 THR N N 15 104.295 0.000 . 1 . . . . 76 THR N . 16665 1 873 . 1 1 77 77 GLY H H 1 7.489 0.005 . 1 . . . . 77 GLY H . 16665 1 874 . 1 1 77 77 GLY HA2 H 1 4.049 0.002 . 2 . . . . 77 GLY HA2 . 16665 1 875 . 1 1 77 77 GLY HA3 H 1 3.748 0.007 . 2 . . . . 77 GLY HA3 . 16665 1 876 . 1 1 77 77 GLY CA C 13 45.608 0.000 . 1 . . . . 77 GLY CA . 16665 1 877 . 1 1 77 77 GLY N N 15 108.671 0.000 . 1 . . . . 77 GLY N . 16665 1 878 . 1 1 78 78 ALA H H 1 7.980 0.005 . 1 . . . . 78 ALA H . 16665 1 879 . 1 1 78 78 ALA HA H 1 4.232 0.003 . 1 . . . . 78 ALA HA . 16665 1 880 . 1 1 78 78 ALA HB1 H 1 1.331 0.002 . 1 . . . . 78 ALA QB . 16665 1 881 . 1 1 78 78 ALA HB2 H 1 1.331 0.002 . 1 . . . . 78 ALA QB . 16665 1 882 . 1 1 78 78 ALA HB3 H 1 1.331 0.002 . 1 . . . . 78 ALA QB . 16665 1 883 . 1 1 78 78 ALA CA C 13 53.185 0.000 . 1 . . . . 78 ALA CA . 16665 1 884 . 1 1 78 78 ALA CB C 13 19.294 0.000 . 1 . . . . 78 ALA CB . 16665 1 885 . 1 1 78 78 ALA N N 15 122.198 0.064 . 1 . . . . 78 ALA N . 16665 1 886 . 1 1 79 79 LEU H H 1 6.878 0.002 . 1 . . . . 79 LEU H . 16665 1 887 . 1 1 79 79 LEU HA H 1 4.846 0.004 . 1 . . . . 79 LEU HA . 16665 1 888 . 1 1 79 79 LEU HB2 H 1 1.242 0.005 . 2 . . . . 79 LEU HB2 . 16665 1 889 . 1 1 79 79 LEU HB3 H 1 1.414 0.003 . 2 . . . . 79 LEU HB3 . 16665 1 890 . 1 1 79 79 LEU HD11 H 1 0.830 0.011 . 2 . . . . 79 LEU QD1 . 16665 1 891 . 1 1 79 79 LEU HD12 H 1 0.830 0.011 . 2 . . . . 79 LEU QD1 . 16665 1 892 . 1 1 79 79 LEU HD13 H 1 0.830 0.011 . 2 . . . . 79 LEU QD1 . 16665 1 893 . 1 1 79 79 LEU HD21 H 1 0.816 0.011 . 2 . . . . 79 LEU QD2 . 16665 1 894 . 1 1 79 79 LEU HD22 H 1 0.816 0.011 . 2 . . . . 79 LEU QD2 . 16665 1 895 . 1 1 79 79 LEU HD23 H 1 0.816 0.011 . 2 . . . . 79 LEU QD2 . 16665 1 896 . 1 1 79 79 LEU HG H 1 1.384 0.006 . 1 . . . . 79 LEU HG . 16665 1 897 . 1 1 79 79 LEU CA C 13 50.949 0.000 . 1 . . . . 79 LEU CA . 16665 1 898 . 1 1 79 79 LEU CB C 13 46.042 0.000 . 1 . . . . 79 LEU CB . 16665 1 899 . 1 1 79 79 LEU CD1 C 13 23.048 0.008 . 1 . . . . 79 LEU CD1 . 16665 1 900 . 1 1 79 79 LEU CD2 C 13 26.545 0.000 . 1 . . . . 79 LEU CD2 . 16665 1 901 . 1 1 79 79 LEU CG C 13 26.498 0.000 . 1 . . . . 79 LEU CG . 16665 1 902 . 1 1 79 79 LEU N N 15 119.253 0.000 . 1 . . . . 79 LEU N . 16665 1 903 . 1 1 80 80 PRO HA H 1 4.503 0.004 . 1 . . . . 80 PRO HA . 16665 1 904 . 1 1 80 80 PRO HB2 H 1 1.789 0.004 . 2 . . . . 80 PRO HB2 . 16665 1 905 . 1 1 80 80 PRO HB3 H 1 2.627 0.008 . 2 . . . . 80 PRO HB3 . 16665 1 906 . 1 1 80 80 PRO HD2 H 1 3.889 0.000 . 2 . . . . 80 PRO HD2 . 16665 1 907 . 1 1 80 80 PRO HD3 H 1 3.589 0.004 . 2 . . . . 80 PRO HD3 . 16665 1 908 . 1 1 80 80 PRO HG2 H 1 1.967 0.007 . 2 . . . . 80 PRO HG2 . 16665 1 909 . 1 1 80 80 PRO HG3 H 1 2.107 0.007 . 2 . . . . 80 PRO HG3 . 16665 1 910 . 1 1 80 80 PRO CA C 13 62.489 0.000 . 1 . . . . 80 PRO CA . 16665 1 911 . 1 1 80 80 PRO CB C 13 32.962 0.093 . 1 . . . . 80 PRO CB . 16665 1 912 . 1 1 80 80 PRO CD C 13 51.725 0.000 . 1 . . . . 80 PRO CD . 16665 1 913 . 1 1 80 80 PRO CG C 13 27.714 0.000 . 1 . . . . 80 PRO CG . 16665 1 914 . 1 1 81 81 ALA H H 1 9.915 0.012 . 1 . . . . 81 ALA H . 16665 1 915 . 1 1 81 81 ALA HA H 1 3.803 0.009 . 1 . . . . 81 ALA HA . 16665 1 916 . 1 1 81 81 ALA HB1 H 1 1.328 0.007 . 1 . . . . 81 ALA QB . 16665 1 917 . 1 1 81 81 ALA HB2 H 1 1.328 0.007 . 1 . . . . 81 ALA QB . 16665 1 918 . 1 1 81 81 ALA HB3 H 1 1.328 0.007 . 1 . . . . 81 ALA QB . 16665 1 919 . 1 1 81 81 ALA CA C 13 55.561 0.000 . 1 . . . . 81 ALA CA . 16665 1 920 . 1 1 81 81 ALA CB C 13 17.875 0.137 . 1 . . . . 81 ALA CB . 16665 1 921 . 1 1 81 81 ALA N N 15 129.605 0.000 . 1 . . . . 81 ALA N . 16665 1 922 . 1 1 82 82 LYS H H 1 9.541 0.005 . 1 . . . . 82 LYS H . 16665 1 923 . 1 1 82 82 LYS HA H 1 4.069 0.007 . 1 . . . . 82 LYS HA . 16665 1 924 . 1 1 82 82 LYS HB2 H 1 1.774 0.006 . 2 . . . . 82 LYS HB2 . 16665 1 925 . 1 1 82 82 LYS HB3 H 1 1.823 0.000 . 2 . . . . 82 LYS HB3 . 16665 1 926 . 1 1 82 82 LYS HD2 H 1 1.560 0.000 . 2 . . . . 82 LYS HD2 . 16665 1 927 . 1 1 82 82 LYS HD3 H 1 1.623 0.009 . 2 . . . . 82 LYS HD3 . 16665 1 928 . 1 1 82 82 LYS HE2 H 1 2.930 0.000 . 1 . . . . 82 LYS HE2 . 16665 1 929 . 1 1 82 82 LYS HG2 H 1 1.339 0.000 . 2 . . . . 82 LYS HG2 . 16665 1 930 . 1 1 82 82 LYS HG3 H 1 1.553 0.009 . 2 . . . . 82 LYS HG3 . 16665 1 931 . 1 1 82 82 LYS CA C 13 60.080 0.000 . 1 . . . . 82 LYS CA . 16665 1 932 . 1 1 82 82 LYS CB C 13 32.225 0.000 . 1 . . . . 82 LYS CB . 16665 1 933 . 1 1 82 82 LYS CD C 13 29.091 0.125 . 1 . . . . 82 LYS CD . 16665 1 934 . 1 1 82 82 LYS CE C 13 41.780 0.000 . 1 . . . . 82 LYS CE . 16665 1 935 . 1 1 82 82 LYS CG C 13 26.128 0.050 . 1 . . . . 82 LYS CG . 16665 1 936 . 1 1 82 82 LYS N N 15 114.922 0.000 . 1 . . . . 82 LYS N . 16665 1 937 . 1 1 83 83 GLU H H 1 6.992 0.005 . 1 . . . . 83 GLU H . 16665 1 938 . 1 1 83 83 GLU HA H 1 4.226 0.004 . 1 . . . . 83 GLU HA . 16665 1 939 . 1 1 83 83 GLU HB2 H 1 2.018 0.012 . 2 . . . . 83 GLU HB2 . 16665 1 940 . 1 1 83 83 GLU HB3 H 1 2.040 0.007 . 2 . . . . 83 GLU HB3 . 16665 1 941 . 1 1 83 83 GLU HG2 H 1 2.176 0.005 . 2 . . . . 83 GLU HG2 . 16665 1 942 . 1 1 83 83 GLU HG3 H 1 2.235 0.007 . 2 . . . . 83 GLU HG3 . 16665 1 943 . 1 1 83 83 GLU CA C 13 58.541 0.000 . 1 . . . . 83 GLU CA . 16665 1 944 . 1 1 83 83 GLU CB C 13 29.331 0.000 . 1 . . . . 83 GLU CB . 16665 1 945 . 1 1 83 83 GLU CG C 13 35.988 0.140 . 1 . . . . 83 GLU CG . 16665 1 946 . 1 1 83 83 GLU N N 15 119.352 0.036 . 1 . . . . 83 GLU N . 16665 1 947 . 1 1 84 84 ALA H H 1 7.903 0.007 . 1 . . . . 84 ALA H . 16665 1 948 . 1 1 84 84 ALA HA H 1 3.826 0.010 . 1 . . . . 84 ALA HA . 16665 1 949 . 1 1 84 84 ALA HB1 H 1 1.343 0.005 . 1 . . . . 84 ALA QB . 16665 1 950 . 1 1 84 84 ALA HB2 H 1 1.343 0.005 . 1 . . . . 84 ALA QB . 16665 1 951 . 1 1 84 84 ALA HB3 H 1 1.343 0.005 . 1 . . . . 84 ALA QB . 16665 1 952 . 1 1 84 84 ALA CA C 13 55.721 0.000 . 1 . . . . 84 ALA CA . 16665 1 953 . 1 1 84 84 ALA CB C 13 18.182 0.000 . 1 . . . . 84 ALA CB . 16665 1 954 . 1 1 84 84 ALA N N 15 120.850 0.000 . 1 . . . . 84 ALA N . 16665 1 955 . 1 1 85 85 MET H H 1 8.162 0.003 . 1 . . . . 85 MET H . 16665 1 956 . 1 1 85 85 MET HA H 1 4.281 0.006 . 1 . . . . 85 MET HA . 16665 1 957 . 1 1 85 85 MET HB2 H 1 2.113 0.000 . 2 . . . . 85 MET HB2 . 16665 1 958 . 1 1 85 85 MET HB3 H 1 2.128 0.003 . 2 . . . . 85 MET HB3 . 16665 1 959 . 1 1 85 85 MET HE1 H 1 2.123 0.010 . 1 . . . . 85 MET QE . 16665 1 960 . 1 1 85 85 MET HE2 H 1 2.123 0.010 . 1 . . . . 85 MET QE . 16665 1 961 . 1 1 85 85 MET HE3 H 1 2.123 0.010 . 1 . . . . 85 MET QE . 16665 1 962 . 1 1 85 85 MET HG2 H 1 2.484 0.000 . 2 . . . . 85 MET HG2 . 16665 1 963 . 1 1 85 85 MET HG3 H 1 2.404 0.005 . 2 . . . . 85 MET HG3 . 16665 1 964 . 1 1 85 85 MET CA C 13 59.463 0.000 . 1 . . . . 85 MET CA . 16665 1 965 . 1 1 85 85 MET CB C 13 33.434 0.079 . 1 . . . . 85 MET CB . 16665 1 966 . 1 1 85 85 MET CE C 13 20.964 0.000 . 1 . . . . 85 MET CE . 16665 1 967 . 1 1 85 85 MET CG C 13 32.582 0.000 . 1 . . . . 85 MET CG . 16665 1 968 . 1 1 85 85 MET N N 15 115.550 0.038 . 1 . . . . 85 MET N . 16665 1 969 . 1 1 86 86 ALA H H 1 7.982 0.005 . 1 . . . . 86 ALA H . 16665 1 970 . 1 1 86 86 ALA HA H 1 4.211 0.007 . 1 . . . . 86 ALA HA . 16665 1 971 . 1 1 86 86 ALA HB1 H 1 1.588 0.008 . 1 . . . . 86 ALA QB . 16665 1 972 . 1 1 86 86 ALA HB2 H 1 1.588 0.008 . 1 . . . . 86 ALA QB . 16665 1 973 . 1 1 86 86 ALA HB3 H 1 1.588 0.008 . 1 . . . . 86 ALA QB . 16665 1 974 . 1 1 86 86 ALA CA C 13 54.755 0.000 . 1 . . . . 86 ALA CA . 16665 1 975 . 1 1 86 86 ALA CB C 13 18.284 0.000 . 1 . . . . 86 ALA CB . 16665 1 976 . 1 1 86 86 ALA N N 15 123.039 0.000 . 1 . . . . 86 ALA N . 16665 1 977 . 1 1 87 87 GLN H H 1 7.658 0.006 . 1 . . . . 87 GLN H . 16665 1 978 . 1 1 87 87 GLN HA H 1 4.373 0.002 . 1 . . . . 87 GLN HA . 16665 1 979 . 1 1 87 87 GLN HB2 H 1 1.758 0.000 . 2 . . . . 87 GLN HB2 . 16665 1 980 . 1 1 87 87 GLN HB3 H 1 2.417 0.014 . 2 . . . . 87 GLN HB3 . 16665 1 981 . 1 1 87 87 GLN HE21 H 1 7.509 0.003 . 2 . . . . 87 GLN HE21 . 16665 1 982 . 1 1 87 87 GLN HE22 H 1 6.668 0.012 . 2 . . . . 87 GLN HE22 . 16665 1 983 . 1 1 87 87 GLN HG2 H 1 2.388 0.005 . 2 . . . . 87 GLN HG2 . 16665 1 984 . 1 1 87 87 GLN HG3 H 1 2.597 0.001 . 2 . . . . 87 GLN HG3 . 16665 1 985 . 1 1 87 87 GLN CA C 13 55.036 0.000 . 1 . . . . 87 GLN CA . 16665 1 986 . 1 1 87 87 GLN CB C 13 28.821 0.000 . 1 . . . . 87 GLN CB . 16665 1 987 . 1 1 87 87 GLN CG C 13 33.794 0.019 . 1 . . . . 87 GLN CG . 16665 1 988 . 1 1 87 87 GLN N N 15 113.895 0.000 . 1 . . . . 87 GLN N . 16665 1 989 . 1 1 87 87 GLN NE2 N 15 110.356 0.000 . 1 . . . . 87 GLN NE2 . 16665 1 990 . 1 1 88 88 ASP H H 1 8.114 0.002 . 1 . . . . 88 ASP H . 16665 1 991 . 1 1 88 88 ASP HA H 1 4.500 0.007 . 1 . . . . 88 ASP HA . 16665 1 992 . 1 1 88 88 ASP HB2 H 1 2.752 0.009 . 2 . . . . 88 ASP HB2 . 16665 1 993 . 1 1 88 88 ASP HB3 H 1 3.077 0.008 . 2 . . . . 88 ASP HB3 . 16665 1 994 . 1 1 88 88 ASP CA C 13 55.941 0.000 . 1 . . . . 88 ASP CA . 16665 1 995 . 1 1 88 88 ASP CB C 13 38.778 0.000 . 1 . . . . 88 ASP CB . 16665 1 996 . 1 1 88 88 ASP N N 15 116.010 0.000 . 1 . . . . 88 ASP N . 16665 1 997 . 1 1 89 89 LYS H H 1 8.390 0.009 . 1 . . . . 89 LYS H . 16665 1 998 . 1 1 89 89 LYS HA H 1 4.440 0.001 . 1 . . . . 89 LYS HA . 16665 1 999 . 1 1 89 89 LYS HB2 H 1 1.572 0.002 . 2 . . . . 89 LYS HB2 . 16665 1 1000 . 1 1 89 89 LYS HB3 H 1 2.125 0.002 . 2 . . . . 89 LYS HB3 . 16665 1 1001 . 1 1 89 89 LYS HD2 H 1 1.610 0.000 . 1 . . . . 89 LYS HD2 . 16665 1 1002 . 1 1 89 89 LYS HE2 H 1 2.989 0.000 . 2 . . . . 89 LYS HE2 . 16665 1 1003 . 1 1 89 89 LYS HE3 H 1 2.951 0.005 . 2 . . . . 89 LYS HE3 . 16665 1 1004 . 1 1 89 89 LYS HG2 H 1 1.411 0.003 . 2 . . . . 89 LYS HG2 . 16665 1 1005 . 1 1 89 89 LYS HG3 H 1 1.454 0.006 . 2 . . . . 89 LYS HG3 . 16665 1 1006 . 1 1 89 89 LYS CA C 13 55.418 0.175 . 1 . . . . 89 LYS CA . 16665 1 1007 . 1 1 89 89 LYS CB C 13 33.527 0.000 . 1 . . . . 89 LYS CB . 16665 1 1008 . 1 1 89 89 LYS CD C 13 28.991 0.000 . 1 . . . . 89 LYS CD . 16665 1 1009 . 1 1 89 89 LYS CE C 13 42.113 0.000 . 1 . . . . 89 LYS CE . 16665 1 1010 . 1 1 89 89 LYS CG C 13 25.394 0.000 . 1 . . . . 89 LYS CG . 16665 1 1011 . 1 1 89 89 LYS N N 15 113.390 0.000 . 1 . . . . 89 LYS N . 16665 1 1012 . 1 1 90 90 MET H H 1 7.225 0.005 . 1 . . . . 90 MET H . 16665 1 1013 . 1 1 90 90 MET HA H 1 4.873 0.006 . 1 . . . . 90 MET HA . 16665 1 1014 . 1 1 90 90 MET HB2 H 1 1.814 0.002 . 2 . . . . 90 MET HB2 . 16665 1 1015 . 1 1 90 90 MET HB3 H 1 1.865 0.000 . 2 . . . . 90 MET HB3 . 16665 1 1016 . 1 1 90 90 MET HG2 H 1 2.092 0.002 . 2 . . . . 90 MET HG2 . 16665 1 1017 . 1 1 90 90 MET HG3 H 1 2.251 0.004 . 2 . . . . 90 MET HG3 . 16665 1 1018 . 1 1 90 90 MET CA C 13 55.376 0.194 . 1 . . . . 90 MET CA . 16665 1 1019 . 1 1 90 90 MET CB C 13 37.343 0.000 . 1 . . . . 90 MET CB . 16665 1 1020 . 1 1 90 90 MET CG C 13 31.066 0.137 . 1 . . . . 90 MET CG . 16665 1 1021 . 1 1 90 90 MET N N 15 115.904 0.060 . 1 . . . . 90 MET N . 16665 1 1022 . 1 1 91 91 GLU H H 1 8.708 0.005 . 1 . . . . 91 GLU H . 16665 1 1023 . 1 1 91 91 GLU HA H 1 4.734 0.001 . 1 . . . . 91 GLU HA . 16665 1 1024 . 1 1 91 91 GLU HB2 H 1 2.038 0.010 . 2 . . . . 91 GLU HB2 . 16665 1 1025 . 1 1 91 91 GLU HB3 H 1 1.897 0.009 . 2 . . . . 91 GLU HB3 . 16665 1 1026 . 1 1 91 91 GLU HG2 H 1 2.227 0.003 . 2 . . . . 91 GLU HG2 . 16665 1 1027 . 1 1 91 91 GLU HG3 H 1 2.255 0.000 . 2 . . . . 91 GLU HG3 . 16665 1 1028 . 1 1 91 91 GLU CA C 13 54.742 0.000 . 1 . . . . 91 GLU CA . 16665 1 1029 . 1 1 91 91 GLU CB C 13 32.709 0.000 . 1 . . . . 91 GLU CB . 16665 1 1030 . 1 1 91 91 GLU CG C 13 36.188 0.000 . 1 . . . . 91 GLU CG . 16665 1 1031 . 1 1 91 91 GLU N N 15 124.675 0.000 . 1 . . . . 91 GLU N . 16665 1 1032 . 1 1 92 92 VAL H H 1 8.843 0.004 . 1 . . . . 92 VAL H . 16665 1 1033 . 1 1 92 92 VAL HA H 1 5.163 0.001 . 1 . . . . 92 VAL HA . 16665 1 1034 . 1 1 92 92 VAL HB H 1 1.954 0.002 . 1 . . . . 92 VAL HB . 16665 1 1035 . 1 1 92 92 VAL HG11 H 1 0.845 0.007 . 2 . . . . 92 VAL QG1 . 16665 1 1036 . 1 1 92 92 VAL HG12 H 1 0.845 0.007 . 2 . . . . 92 VAL QG1 . 16665 1 1037 . 1 1 92 92 VAL HG13 H 1 0.845 0.007 . 2 . . . . 92 VAL QG1 . 16665 1 1038 . 1 1 92 92 VAL HG21 H 1 0.907 0.003 . 2 . . . . 92 VAL QG2 . 16665 1 1039 . 1 1 92 92 VAL HG22 H 1 0.907 0.003 . 2 . . . . 92 VAL QG2 . 16665 1 1040 . 1 1 92 92 VAL HG23 H 1 0.907 0.003 . 2 . . . . 92 VAL QG2 . 16665 1 1041 . 1 1 92 92 VAL CA C 13 60.442 0.000 . 1 . . . . 92 VAL CA . 16665 1 1042 . 1 1 92 92 VAL CB C 13 34.316 0.000 . 1 . . . . 92 VAL CB . 16665 1 1043 . 1 1 92 92 VAL CG1 C 13 22.169 0.000 . 1 . . . . 92 VAL CG1 . 16665 1 1044 . 1 1 92 92 VAL CG2 C 13 21.767 0.000 . 1 . . . . 92 VAL CG2 . 16665 1 1045 . 1 1 92 92 VAL N N 15 122.379 0.000 . 1 . . . . 92 VAL N . 16665 1 1046 . 1 1 93 93 ASP H H 1 9.084 0.008 . 1 . . . . 93 ASP H . 16665 1 1047 . 1 1 93 93 ASP HA H 1 4.991 0.005 . 1 . . . . 93 ASP HA . 16665 1 1048 . 1 1 93 93 ASP HB2 H 1 2.545 0.009 . 2 . . . . 93 ASP HB2 . 16665 1 1049 . 1 1 93 93 ASP HB3 H 1 2.524 0.001 . 2 . . . . 93 ASP HB3 . 16665 1 1050 . 1 1 93 93 ASP CA C 13 52.384 0.000 . 1 . . . . 93 ASP CA . 16665 1 1051 . 1 1 93 93 ASP CB C 13 44.868 0.000 . 1 . . . . 93 ASP CB . 16665 1 1052 . 1 1 93 93 ASP N N 15 126.576 0.000 . 1 . . . . 93 ASP N . 16665 1 1053 . 1 1 94 94 GLY H H 1 8.471 0.004 . 1 . . . . 94 GLY H . 16665 1 1054 . 1 1 94 94 GLY HA2 H 1 4.391 0.003 . 2 . . . . 94 GLY HA2 . 16665 1 1055 . 1 1 94 94 GLY HA3 H 1 3.686 0.010 . 2 . . . . 94 GLY HA3 . 16665 1 1056 . 1 1 94 94 GLY CA C 13 44.767 0.000 . 1 . . . . 94 GLY CA . 16665 1 1057 . 1 1 94 94 GLY N N 15 109.830 0.000 . 1 . . . . 94 GLY N . 16665 1 1058 . 1 1 95 95 GLN H H 1 8.335 0.012 . 1 . . . . 95 GLN H . 16665 1 1059 . 1 1 95 95 GLN HA H 1 4.470 0.004 . 1 . . . . 95 GLN HA . 16665 1 1060 . 1 1 95 95 GLN HB2 H 1 1.791 0.008 . 2 . . . . 95 GLN HB2 . 16665 1 1061 . 1 1 95 95 GLN HB3 H 1 2.039 0.006 . 2 . . . . 95 GLN HB3 . 16665 1 1062 . 1 1 95 95 GLN HE21 H 1 7.650 0.004 . 2 . . . . 95 GLN HE21 . 16665 1 1063 . 1 1 95 95 GLN HE22 H 1 6.834 0.005 . 2 . . . . 95 GLN HE22 . 16665 1 1064 . 1 1 95 95 GLN HG2 H 1 2.277 0.010 . 2 . . . . 95 GLN HG2 . 16665 1 1065 . 1 1 95 95 GLN HG3 H 1 2.379 0.007 . 2 . . . . 95 GLN HG3 . 16665 1 1066 . 1 1 95 95 GLN CA C 13 55.025 0.000 . 1 . . . . 95 GLN CA . 16665 1 1067 . 1 1 95 95 GLN CB C 13 27.281 0.144 . 1 . . . . 95 GLN CB . 16665 1 1068 . 1 1 95 95 GLN CG C 13 33.850 0.000 . 1 . . . . 95 GLN CG . 16665 1 1069 . 1 1 95 95 GLN N N 15 123.674 0.000 . 1 . . . . 95 GLN N . 16665 1 1070 . 1 1 95 95 GLN NE2 N 15 111.397 0.114 . 1 . . . . 95 GLN NE2 . 16665 1 1071 . 1 1 96 96 VAL H H 1 7.858 0.002 . 1 . . . . 96 VAL H . 16665 1 1072 . 1 1 96 96 VAL HA H 1 3.261 0.003 . 1 . . . . 96 VAL HA . 16665 1 1073 . 1 1 96 96 VAL HB H 1 1.982 0.007 . 1 . . . . 96 VAL HB . 16665 1 1074 . 1 1 96 96 VAL HG11 H 1 0.918 0.007 . 2 . . . . 96 VAL QG1 . 16665 1 1075 . 1 1 96 96 VAL HG12 H 1 0.918 0.007 . 2 . . . . 96 VAL QG1 . 16665 1 1076 . 1 1 96 96 VAL HG13 H 1 0.918 0.007 . 2 . . . . 96 VAL QG1 . 16665 1 1077 . 1 1 96 96 VAL HG21 H 1 0.962 0.000 . 2 . . . . 96 VAL QG2 . 16665 1 1078 . 1 1 96 96 VAL HG22 H 1 0.962 0.000 . 2 . . . . 96 VAL QG2 . 16665 1 1079 . 1 1 96 96 VAL HG23 H 1 0.962 0.000 . 2 . . . . 96 VAL QG2 . 16665 1 1080 . 1 1 96 96 VAL CA C 13 66.067 0.000 . 1 . . . . 96 VAL CA . 16665 1 1081 . 1 1 96 96 VAL CB C 13 31.964 0.000 . 1 . . . . 96 VAL CB . 16665 1 1082 . 1 1 96 96 VAL CG1 C 13 20.683 0.000 . 1 . . . . 96 VAL CG1 . 16665 1 1083 . 1 1 96 96 VAL CG2 C 13 21.507 0.056 . 1 . . . . 96 VAL CG2 . 16665 1 1084 . 1 1 96 96 VAL N N 15 125.103 0.000 . 1 . . . . 96 VAL N . 16665 1 1085 . 1 1 97 97 GLU H H 1 9.270 0.007 . 1 . . . . 97 GLU H . 16665 1 1086 . 1 1 97 97 GLU HA H 1 4.110 0.006 . 1 . . . . 97 GLU HA . 16665 1 1087 . 1 1 97 97 GLU HB2 H 1 2.048 0.001 . 2 . . . . 97 GLU HB2 . 16665 1 1088 . 1 1 97 97 GLU HB3 H 1 2.144 0.008 . 2 . . . . 97 GLU HB3 . 16665 1 1089 . 1 1 97 97 GLU HG2 H 1 2.294 0.008 . 2 . . . . 97 GLU HG2 . 16665 1 1090 . 1 1 97 97 GLU HG3 H 1 2.362 0.000 . 2 . . . . 97 GLU HG3 . 16665 1 1091 . 1 1 97 97 GLU CA C 13 58.943 0.000 . 1 . . . . 97 GLU CA . 16665 1 1092 . 1 1 97 97 GLU CB C 13 28.009 0.000 . 1 . . . . 97 GLU CB . 16665 1 1093 . 1 1 97 97 GLU CG C 13 36.087 0.000 . 1 . . . . 97 GLU CG . 16665 1 1094 . 1 1 97 97 GLU N N 15 116.116 0.000 . 1 . . . . 97 GLU N . 16665 1 1095 . 1 1 98 98 LEU H H 1 7.801 0.005 . 1 . . . . 98 LEU H . 16665 1 1096 . 1 1 98 98 LEU HA H 1 4.017 0.008 . 1 . . . . 98 LEU HA . 16665 1 1097 . 1 1 98 98 LEU HB2 H 1 1.094 0.007 . 2 . . . . 98 LEU HB2 . 16665 1 1098 . 1 1 98 98 LEU HB3 H 1 1.628 0.004 . 2 . . . . 98 LEU HB3 . 16665 1 1099 . 1 1 98 98 LEU HD11 H 1 0.302 0.001 . 2 . . . . 98 LEU QD1 . 16665 1 1100 . 1 1 98 98 LEU HD12 H 1 0.302 0.001 . 2 . . . . 98 LEU QD1 . 16665 1 1101 . 1 1 98 98 LEU HD13 H 1 0.302 0.001 . 2 . . . . 98 LEU QD1 . 16665 1 1102 . 1 1 98 98 LEU HD21 H 1 0.075 0.002 . 2 . . . . 98 LEU QD2 . 16665 1 1103 . 1 1 98 98 LEU HD22 H 1 0.075 0.002 . 2 . . . . 98 LEU QD2 . 16665 1 1104 . 1 1 98 98 LEU HD23 H 1 0.075 0.002 . 2 . . . . 98 LEU QD2 . 16665 1 1105 . 1 1 98 98 LEU HG H 1 1.536 0.009 . 1 . . . . 98 LEU HG . 16665 1 1106 . 1 1 98 98 LEU CA C 13 56.378 0.000 . 1 . . . . 98 LEU CA . 16665 1 1107 . 1 1 98 98 LEU CB C 13 40.832 0.000 . 1 . . . . 98 LEU CB . 16665 1 1108 . 1 1 98 98 LEU CD1 C 13 26.274 0.000 . 1 . . . . 98 LEU CD1 . 16665 1 1109 . 1 1 98 98 LEU CD2 C 13 19.588 0.000 . 1 . . . . 98 LEU CD2 . 16665 1 1110 . 1 1 98 98 LEU CG C 13 25.967 0.000 . 1 . . . . 98 LEU CG . 16665 1 1111 . 1 1 98 98 LEU N N 15 115.341 0.064 . 1 . . . . 98 LEU N . 16665 1 1112 . 1 1 99 99 ILE H H 1 8.317 0.001 . 1 . . . . 99 ILE H . 16665 1 1113 . 1 1 99 99 ILE HA H 1 3.890 0.003 . 1 . . . . 99 ILE HA . 16665 1 1114 . 1 1 99 99 ILE HB H 1 1.689 0.007 . 1 . . . . 99 ILE HB . 16665 1 1115 . 1 1 99 99 ILE HD11 H 1 0.505 0.001 . 1 . . . . 99 ILE QD1 . 16665 1 1116 . 1 1 99 99 ILE HD12 H 1 0.505 0.001 . 1 . . . . 99 ILE QD1 . 16665 1 1117 . 1 1 99 99 ILE HD13 H 1 0.505 0.001 . 1 . . . . 99 ILE QD1 . 16665 1 1118 . 1 1 99 99 ILE HG12 H 1 1.087 0.007 . 2 . . . . 99 ILE HG12 . 16665 1 1119 . 1 1 99 99 ILE HG13 H 1 1.089 0.008 . 2 . . . . 99 ILE HG13 . 16665 1 1120 . 1 1 99 99 ILE HG21 H 1 0.763 0.001 . 1 . . . . 99 ILE QG2 . 16665 1 1121 . 1 1 99 99 ILE HG22 H 1 0.763 0.001 . 1 . . . . 99 ILE QG2 . 16665 1 1122 . 1 1 99 99 ILE HG23 H 1 0.763 0.001 . 1 . . . . 99 ILE QG2 . 16665 1 1123 . 1 1 99 99 ILE CA C 13 64.533 0.000 . 1 . . . . 99 ILE CA . 16665 1 1124 . 1 1 99 99 ILE CB C 13 36.960 0.000 . 1 . . . . 99 ILE CB . 16665 1 1125 . 1 1 99 99 ILE CD1 C 13 15.083 0.000 . 1 . . . . 99 ILE CD1 . 16665 1 1126 . 1 1 99 99 ILE CG1 C 13 25.626 0.000 . 1 . . . . 99 ILE CG1 . 16665 1 1127 . 1 1 99 99 ILE CG2 C 13 18.162 0.000 . 1 . . . . 99 ILE CG2 . 16665 1 1128 . 1 1 99 99 ILE N N 15 117.869 0.000 . 1 . . . . 99 ILE N . 16665 1 1129 . 1 1 100 100 PHE H H 1 6.716 0.008 . 1 . . . . 100 PHE H . 16665 1 1130 . 1 1 100 100 PHE HA H 1 4.442 0.005 . 1 . . . . 100 PHE HA . 16665 1 1131 . 1 1 100 100 PHE HB2 H 1 2.880 0.005 . 2 . . . . 100 PHE HB2 . 16665 1 1132 . 1 1 100 100 PHE HB3 H 1 3.565 0.001 . 2 . . . . 100 PHE HB3 . 16665 1 1133 . 1 1 100 100 PHE HD1 H 1 7.367 0.005 . 1 . . . . 100 PHE HD1 . 16665 1 1134 . 1 1 100 100 PHE HD2 H 1 7.367 0.005 . 1 . . . . 100 PHE HD2 . 16665 1 1135 . 1 1 100 100 PHE HE1 H 1 7.023 0.002 . 1 . . . . 100 PHE HE1 . 16665 1 1136 . 1 1 100 100 PHE HE2 H 1 7.023 0.002 . 1 . . . . 100 PHE HE2 . 16665 1 1137 . 1 1 100 100 PHE HZ H 1 6.918 0.003 . 1 . . . . 100 PHE HZ . 16665 1 1138 . 1 1 100 100 PHE CA C 13 59.642 0.000 . 1 . . . . 100 PHE CA . 16665 1 1139 . 1 1 100 100 PHE CB C 13 37.290 0.000 . 1 . . . . 100 PHE CB . 16665 1 1140 . 1 1 100 100 PHE CD1 C 13 131.265 0.162 . 1 . . . . 100 PHE CD1 . 16665 1 1141 . 1 1 100 100 PHE CE1 C 13 130.480 0.000 . 1 . . . . 100 PHE CE1 . 16665 1 1142 . 1 1 100 100 PHE CZ C 13 129.110 0.000 . 1 . . . . 100 PHE CZ . 16665 1 1143 . 1 1 100 100 PHE N N 15 117.958 0.000 . 1 . . . . 100 PHE N . 16665 1 1144 . 1 1 101 101 LEU H H 1 7.225 0.004 . 1 . . . . 101 LEU H . 16665 1 1145 . 1 1 101 101 LEU HA H 1 4.273 0.000 . 1 . . . . 101 LEU HA . 16665 1 1146 . 1 1 101 101 LEU HB2 H 1 1.739 0.001 . 2 . . . . 101 LEU HB2 . 16665 1 1147 . 1 1 101 101 LEU HB3 H 1 1.935 0.003 . 2 . . . . 101 LEU HB3 . 16665 1 1148 . 1 1 101 101 LEU HD11 H 1 1.153 0.007 . 2 . . . . 101 LEU QD1 . 16665 1 1149 . 1 1 101 101 LEU HD12 H 1 1.153 0.007 . 2 . . . . 101 LEU QD1 . 16665 1 1150 . 1 1 101 101 LEU HD13 H 1 1.153 0.007 . 2 . . . . 101 LEU QD1 . 16665 1 1151 . 1 1 101 101 LEU HD21 H 1 1.028 0.003 . 2 . . . . 101 LEU QD2 . 16665 1 1152 . 1 1 101 101 LEU HD22 H 1 1.028 0.003 . 2 . . . . 101 LEU QD2 . 16665 1 1153 . 1 1 101 101 LEU HD23 H 1 1.028 0.003 . 2 . . . . 101 LEU QD2 . 16665 1 1154 . 1 1 101 101 LEU HG H 1 1.155 0.004 . 1 . . . . 101 LEU HG . 16665 1 1155 . 1 1 101 101 LEU CA C 13 56.080 0.000 . 1 . . . . 101 LEU CA . 16665 1 1156 . 1 1 101 101 LEU CB C 13 42.386 0.000 . 1 . . . . 101 LEU CB . 16665 1 1157 . 1 1 101 101 LEU CD1 C 13 26.459 0.000 . 1 . . . . 101 LEU CD1 . 16665 1 1158 . 1 1 101 101 LEU CD2 C 13 21.671 0.000 . 1 . . . . 101 LEU CD2 . 16665 1 1159 . 1 1 101 101 LEU CG C 13 26.990 0.000 . 1 . . . . 101 LEU CG . 16665 1 1160 . 1 1 101 101 LEU N N 15 116.083 0.000 . 1 . . . . 101 LEU N . 16665 1 1161 . 1 1 102 102 LEU H H 1 7.281 0.005 . 1 . . . . 102 LEU H . 16665 1 1162 . 1 1 102 102 LEU HA H 1 4.444 0.004 . 1 . . . . 102 LEU HA . 16665 1 1163 . 1 1 102 102 LEU HB2 H 1 1.420 0.004 . 2 . . . . 102 LEU HB2 . 16665 1 1164 . 1 1 102 102 LEU HB3 H 1 1.969 0.005 . 2 . . . . 102 LEU HB3 . 16665 1 1165 . 1 1 102 102 LEU HD11 H 1 0.543 0.006 . 2 . . . . 102 LEU QD1 . 16665 1 1166 . 1 1 102 102 LEU HD12 H 1 0.543 0.006 . 2 . . . . 102 LEU QD1 . 16665 1 1167 . 1 1 102 102 LEU HD13 H 1 0.543 0.006 . 2 . . . . 102 LEU QD1 . 16665 1 1168 . 1 1 102 102 LEU HD21 H 1 -0.011 0.003 . 2 . . . . 102 LEU QD2 . 16665 1 1169 . 1 1 102 102 LEU HD22 H 1 -0.011 0.003 . 2 . . . . 102 LEU QD2 . 16665 1 1170 . 1 1 102 102 LEU HD23 H 1 -0.011 0.003 . 2 . . . . 102 LEU QD2 . 16665 1 1171 . 1 1 102 102 LEU HG H 1 1.033 0.008 . 1 . . . . 102 LEU HG . 16665 1 1172 . 1 1 102 102 LEU CA C 13 55.007 0.000 . 1 . . . . 102 LEU CA . 16665 1 1173 . 1 1 102 102 LEU CB C 13 42.591 0.000 . 1 . . . . 102 LEU CB . 16665 1 1174 . 1 1 102 102 LEU CD1 C 13 21.397 0.000 . 1 . . . . 102 LEU CD1 . 16665 1 1175 . 1 1 102 102 LEU CD2 C 13 24.460 0.000 . 1 . . . . 102 LEU CD2 . 16665 1 1176 . 1 1 102 102 LEU CG C 13 21.128 0.000 . 1 . . . . 102 LEU CG . 16665 1 1177 . 1 1 102 102 LEU N N 15 110.993 0.000 . 1 . . . . 102 LEU N . 16665 1 1178 . 1 1 103 103 GLU H H 1 7.082 0.005 . 1 . . . . 103 GLU H . 16665 1 1179 . 1 1 103 103 GLU HA H 1 4.022 0.003 . 1 . . . . 103 GLU HA . 16665 1 1180 . 1 1 103 103 GLU HB2 H 1 2.288 0.000 . 2 . . . . 103 GLU HB2 . 16665 1 1181 . 1 1 103 103 GLU HB3 H 1 2.251 0.003 . 2 . . . . 103 GLU HB3 . 16665 1 1182 . 1 1 103 103 GLU HG2 H 1 2.517 0.005 . 2 . . . . 103 GLU HG2 . 16665 1 1183 . 1 1 103 103 GLU HG3 H 1 2.251 0.000 . 2 . . . . 103 GLU HG3 . 16665 1 1184 . 1 1 103 103 GLU CA C 13 61.664 0.000 . 1 . . . . 103 GLU CA . 16665 1 1185 . 1 1 103 103 GLU CB C 13 28.286 0.000 . 1 . . . . 103 GLU CB . 16665 1 1186 . 1 1 103 103 GLU CG C 13 38.192 0.000 . 1 . . . . 103 GLU CG . 16665 1 1187 . 1 1 103 103 GLU N N 15 117.094 0.000 . 1 . . . . 103 GLU N . 16665 1 1188 . 1 1 104 104 PRO HA H 1 4.305 0.001 . 1 . . . . 104 PRO HA . 16665 1 1189 . 1 1 104 104 PRO HB2 H 1 0.937 0.011 . 2 . . . . 104 PRO HB2 . 16665 1 1190 . 1 1 104 104 PRO HB3 H 1 2.122 0.000 . 2 . . . . 104 PRO HB3 . 16665 1 1191 . 1 1 104 104 PRO HD2 H 1 3.736 0.004 . 2 . . . . 104 PRO HD2 . 16665 1 1192 . 1 1 104 104 PRO HD3 H 1 3.494 0.002 . 2 . . . . 104 PRO HD3 . 16665 1 1193 . 1 1 104 104 PRO HG2 H 1 1.799 0.010 . 2 . . . . 104 PRO HG2 . 16665 1 1194 . 1 1 104 104 PRO HG3 H 1 1.813 0.006 . 2 . . . . 104 PRO HG3 . 16665 1 1195 . 1 1 104 104 PRO CA C 13 65.050 0.000 . 1 . . . . 104 PRO CA . 16665 1 1196 . 1 1 104 104 PRO CB C 13 31.213 0.000 . 1 . . . . 104 PRO CB . 16665 1 1197 . 1 1 104 104 PRO CD C 13 50.916 0.000 . 1 . . . . 104 PRO CD . 16665 1 1198 . 1 1 104 104 PRO CG C 13 27.670 0.000 . 1 . . . . 104 PRO CG . 16665 1 1199 . 1 1 105 105 PHE H H 1 7.513 0.008 . 1 . . . . 105 PHE H . 16665 1 1200 . 1 1 105 105 PHE HA H 1 4.456 0.002 . 1 . . . . 105 PHE HA . 16665 1 1201 . 1 1 105 105 PHE HB2 H 1 2.951 0.004 . 2 . . . . 105 PHE HB2 . 16665 1 1202 . 1 1 105 105 PHE HB3 H 1 3.097 0.002 . 2 . . . . 105 PHE HB3 . 16665 1 1203 . 1 1 105 105 PHE HD1 H 1 7.300 0.006 . 1 . . . . 105 PHE HD1 . 16665 1 1204 . 1 1 105 105 PHE HD2 H 1 7.300 0.006 . 1 . . . . 105 PHE HD2 . 16665 1 1205 . 1 1 105 105 PHE HE1 H 1 7.393 0.004 . 1 . . . . 105 PHE HE1 . 16665 1 1206 . 1 1 105 105 PHE HE2 H 1 7.393 0.004 . 1 . . . . 105 PHE HE2 . 16665 1 1207 . 1 1 105 105 PHE HZ H 1 7.165 0.006 . 1 . . . . 105 PHE HZ . 16665 1 1208 . 1 1 105 105 PHE CA C 13 58.705 0.000 . 1 . . . . 105 PHE CA . 16665 1 1209 . 1 1 105 105 PHE CB C 13 40.097 0.000 . 1 . . . . 105 PHE CB . 16665 1 1210 . 1 1 105 105 PHE CD1 C 13 129.444 0.000 . 1 . . . . 105 PHE CD1 . 16665 1 1211 . 1 1 105 105 PHE CE1 C 13 130.104 0.000 . 1 . . . . 105 PHE CE1 . 16665 1 1212 . 1 1 105 105 PHE CZ C 13 127.938 0.000 . 1 . . . . 105 PHE CZ . 16665 1 1213 . 1 1 105 105 PHE N N 15 111.573 0.000 . 1 . . . . 105 PHE N . 16665 1 1214 . 1 1 106 106 ILE H H 1 7.778 0.005 . 1 . . . . 106 ILE H . 16665 1 1215 . 1 1 106 106 ILE HA H 1 3.363 0.004 . 1 . . . . 106 ILE HA . 16665 1 1216 . 1 1 106 106 ILE HB H 1 1.859 0.005 . 1 . . . . 106 ILE HB . 16665 1 1217 . 1 1 106 106 ILE HD11 H 1 1.003 0.004 . 1 . . . . 106 ILE QD1 . 16665 1 1218 . 1 1 106 106 ILE HD12 H 1 1.003 0.004 . 1 . . . . 106 ILE QD1 . 16665 1 1219 . 1 1 106 106 ILE HD13 H 1 1.003 0.004 . 1 . . . . 106 ILE QD1 . 16665 1 1220 . 1 1 106 106 ILE HG12 H 1 1.882 0.000 . 2 . . . . 106 ILE HG12 . 16665 1 1221 . 1 1 106 106 ILE HG13 H 1 0.770 0.012 . 2 . . . . 106 ILE HG13 . 16665 1 1222 . 1 1 106 106 ILE HG21 H 1 0.762 0.009 . 1 . . . . 106 ILE QG2 . 16665 1 1223 . 1 1 106 106 ILE HG22 H 1 0.762 0.009 . 1 . . . . 106 ILE QG2 . 16665 1 1224 . 1 1 106 106 ILE HG23 H 1 0.762 0.009 . 1 . . . . 106 ILE QG2 . 16665 1 1225 . 1 1 106 106 ILE CA C 13 66.626 0.000 . 1 . . . . 106 ILE CA . 16665 1 1226 . 1 1 106 106 ILE CB C 13 37.894 0.000 . 1 . . . . 106 ILE CB . 16665 1 1227 . 1 1 106 106 ILE CD1 C 13 14.056 0.000 . 1 . . . . 106 ILE CD1 . 16665 1 1228 . 1 1 106 106 ILE CG1 C 13 30.053 0.000 . 1 . . . . 106 ILE CG1 . 16665 1 1229 . 1 1 106 106 ILE CG2 C 13 16.646 0.000 . 1 . . . . 106 ILE CG2 . 16665 1 1230 . 1 1 106 106 ILE N N 15 124.828 0.000 . 1 . . . . 106 ILE N . 16665 1 1231 . 1 1 107 107 ALA H H 1 8.340 0.005 . 1 . . . . 107 ALA H . 16665 1 1232 . 1 1 107 107 ALA HA H 1 4.113 0.002 . 1 . . . . 107 ALA HA . 16665 1 1233 . 1 1 107 107 ALA HB1 H 1 1.363 0.004 . 1 . . . . 107 ALA QB . 16665 1 1234 . 1 1 107 107 ALA HB2 H 1 1.363 0.004 . 1 . . . . 107 ALA QB . 16665 1 1235 . 1 1 107 107 ALA HB3 H 1 1.363 0.004 . 1 . . . . 107 ALA QB . 16665 1 1236 . 1 1 107 107 ALA CA C 13 53.967 0.000 . 1 . . . . 107 ALA CA . 16665 1 1237 . 1 1 107 107 ALA CB C 13 18.091 0.000 . 1 . . . . 107 ALA CB . 16665 1 1238 . 1 1 107 107 ALA N N 15 120.459 0.000 . 1 . . . . 107 ALA N . 16665 1 1239 . 1 1 108 108 SER H H 1 7.634 0.009 . 1 . . . . 108 SER H . 16665 1 1240 . 1 1 108 108 SER HA H 1 4.461 0.005 . 1 . . . . 108 SER HA . 16665 1 1241 . 1 1 108 108 SER HB2 H 1 4.101 0.008 . 2 . . . . 108 SER HB2 . 16665 1 1242 . 1 1 108 108 SER HB3 H 1 4.185 0.009 . 2 . . . . 108 SER HB3 . 16665 1 1243 . 1 1 108 108 SER CA C 13 58.911 0.000 . 1 . . . . 108 SER CA . 16665 1 1244 . 1 1 108 108 SER CB C 13 64.367 0.000 . 1 . . . . 108 SER CB . 16665 1 1245 . 1 1 108 108 SER N N 15 111.707 0.000 . 1 . . . . 108 SER N . 16665 1 1246 . 1 1 109 109 LEU H H 1 7.457 0.005 . 1 . . . . 109 LEU H . 16665 1 1247 . 1 1 109 109 LEU HA H 1 4.231 0.005 . 1 . . . . 109 LEU HA . 16665 1 1248 . 1 1 109 109 LEU HB2 H 1 1.173 0.007 . 2 . . . . 109 LEU HB2 . 16665 1 1249 . 1 1 109 109 LEU HB3 H 1 2.036 0.008 . 2 . . . . 109 LEU HB3 . 16665 1 1250 . 1 1 109 109 LEU HD11 H 1 0.508 0.008 . 2 . . . . 109 LEU QD1 . 16665 1 1251 . 1 1 109 109 LEU HD12 H 1 0.508 0.008 . 2 . . . . 109 LEU QD1 . 16665 1 1252 . 1 1 109 109 LEU HD13 H 1 0.508 0.008 . 2 . . . . 109 LEU QD1 . 16665 1 1253 . 1 1 109 109 LEU HD21 H 1 0.542 0.003 . 2 . . . . 109 LEU QD2 . 16665 1 1254 . 1 1 109 109 LEU HD22 H 1 0.542 0.003 . 2 . . . . 109 LEU QD2 . 16665 1 1255 . 1 1 109 109 LEU HD23 H 1 0.542 0.003 . 2 . . . . 109 LEU QD2 . 16665 1 1256 . 1 1 109 109 LEU HG H 1 0.711 0.000 . 1 . . . . 109 LEU HG . 16665 1 1257 . 1 1 109 109 LEU CA C 13 54.651 0.000 . 1 . . . . 109 LEU CA . 16665 1 1258 . 1 1 109 109 LEU CB C 13 40.701 0.000 . 1 . . . . 109 LEU CB . 16665 1 1259 . 1 1 109 109 LEU CD1 C 13 22.365 0.000 . 1 . . . . 109 LEU CD1 . 16665 1 1260 . 1 1 109 109 LEU CD2 C 13 22.441 0.000 . 1 . . . . 109 LEU CD2 . 16665 1 1261 . 1 1 109 109 LEU CG C 13 24.968 0.000 . 1 . . . . 109 LEU CG . 16665 1 1262 . 1 1 109 109 LEU N N 15 122.245 0.000 . 1 . . . . 109 LEU N . 16665 1 1263 . 1 1 110 110 LYS H H 1 7.584 0.007 . 1 . . . . 110 LYS H . 16665 1 1264 . 1 1 110 110 LYS HA H 1 4.273 0.004 . 1 . . . . 110 LYS HA . 16665 1 1265 . 1 1 110 110 LYS HB2 H 1 1.786 0.004 . 1 . . . . 110 LYS HB2 . 16665 1 1266 . 1 1 110 110 LYS HD2 H 1 1.610 0.000 . 1 . . . . 110 LYS HD2 . 16665 1 1267 . 1 1 110 110 LYS HE2 H 1 2.930 0.000 . 1 . . . . 110 LYS HE2 . 16665 1 1268 . 1 1 110 110 LYS HG2 H 1 1.379 0.003 . 2 . . . . 110 LYS HG2 . 16665 1 1269 . 1 1 110 110 LYS HG3 H 1 1.327 0.000 . 2 . . . . 110 LYS HG3 . 16665 1 1270 . 1 1 110 110 LYS CA C 13 56.871 0.062 . 1 . . . . 110 LYS CA . 16665 1 1271 . 1 1 110 110 LYS CB C 13 32.830 0.000 . 1 . . . . 110 LYS CB . 16665 1 1272 . 1 1 110 110 LYS CD C 13 28.780 0.000 . 1 . . . . 110 LYS CD . 16665 1 1273 . 1 1 110 110 LYS CE C 13 41.780 0.000 . 1 . . . . 110 LYS CE . 16665 1 1274 . 1 1 110 110 LYS CG C 13 24.910 0.000 . 1 . . . . 110 LYS CG . 16665 1 1275 . 1 1 110 110 LYS N N 15 126.036 0.000 . 1 . . . . 110 LYS N . 16665 1 1276 . 2 2 1 1 PLM H21 H 1 1.902 0.000 . 1 . . . . 111 PLM H21 . 16665 1 1277 . 2 2 1 1 PLM H22 H 1 1.902 0.000 . 1 . . . . 111 PLM H22 . 16665 1 1278 . 2 2 1 1 PLM H31 H 1 0.966 0.000 . 1 . . . . 111 PLM H31 . 16665 1 1279 . 2 2 1 1 PLM H32 H 1 0.966 0.000 . 1 . . . . 111 PLM H32 . 16665 1 1280 . 2 2 1 1 PLM H41 H 1 0.996 0.021 . 1 . . . . 111 PLM H41 . 16665 1 1281 . 2 2 1 1 PLM H42 H 1 0.996 0.021 . 1 . . . . 111 PLM H42 . 16665 1 1282 . 2 2 1 1 PLM H51 H 1 1.072 0.000 . 1 . . . . 111 PLM H51 . 16665 1 1283 . 2 2 1 1 PLM H52 H 1 1.072 0.000 . 1 . . . . 111 PLM H52 . 16665 1 1284 . 2 2 1 1 PLM H61 H 1 1.036 0.000 . 1 . . . . 111 PLM H61 . 16665 1 1285 . 2 2 1 1 PLM H62 H 1 1.036 0.000 . 1 . . . . 111 PLM H62 . 16665 1 1286 . 2 2 1 1 PLM H71 H 1 1.072 0.040 . 1 . . . . 111 PLM H71 . 16665 1 1287 . 2 2 1 1 PLM H72 H 1 1.072 0.040 . 1 . . . . 111 PLM H72 . 16665 1 1288 . 2 2 1 1 PLM H81 H 1 1.055 0.000 . 1 . . . . 111 PLM H81 . 16665 1 1289 . 2 2 1 1 PLM H82 H 1 1.055 0.000 . 1 . . . . 111 PLM H82 . 16665 1 1290 . 2 2 1 1 PLM H91 H 1 1.071 0.015 . 1 . . . . 111 PLM H91 . 16665 1 1291 . 2 2 1 1 PLM H92 H 1 1.071 0.015 . 1 . . . . 111 PLM H92 . 16665 1 1292 . 2 2 1 1 PLM H101 H 1 1.035 0.000 . 1 . . . . 111 PLM H101 . 16665 1 1293 . 2 2 1 1 PLM H102 H 1 1.035 0.000 . 1 . . . . 111 PLM H102 . 16665 1 1294 . 2 2 1 1 PLM H111 H 1 1.063 0.000 . 1 . . . . 111 PLM H111 . 16665 1 1295 . 2 2 1 1 PLM H112 H 1 1.063 0.000 . 1 . . . . 111 PLM H112 . 16665 1 1296 . 2 2 1 1 PLM H121 H 1 1.063 0.000 . 1 . . . . 111 PLM H121 . 16665 1 1297 . 2 2 1 1 PLM H122 H 1 1.063 0.000 . 1 . . . . 111 PLM H122 . 16665 1 1298 . 2 2 1 1 PLM H131 H 1 1.013 0.000 . 1 . . . . 111 PLM H131 . 16665 1 1299 . 2 2 1 1 PLM H132 H 1 1.013 0.000 . 1 . . . . 111 PLM H132 . 16665 1 1300 . 2 2 1 1 PLM H141 H 1 1.071 0.000 . 1 . . . . 111 PLM H141 . 16665 1 1301 . 2 2 1 1 PLM H142 H 1 1.071 0.000 . 1 . . . . 111 PLM H142 . 16665 1 1302 . 2 2 1 1 PLM H151 H 1 1.076 0.000 . 1 . . . . 111 PLM H151 . 16665 1 1303 . 2 2 1 1 PLM H152 H 1 1.076 0.000 . 1 . . . . 111 PLM H152 . 16665 1 1304 . 2 2 1 1 PLM H161 H 1 0.694 0.000 . 1 . . . . 111 PLM H161 . 16665 1 1305 . 2 2 1 1 PLM H162 H 1 0.694 0.000 . 1 . . . . 111 PLM H162 . 16665 1 1306 . 2 2 1 1 PLM H163 H 1 0.694 0.000 . 1 . . . . 111 PLM H163 . 16665 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 16665 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 11 '2D 1H-15N HSQC' . . . 16665 1 12 '2D 1H-15N TROSY' . . . 16665 1 13 '2D 1H-15N HSQC' . . . 16665 1 14 '2D 1H-15N TROSY' . . . 16665 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DHN . 1 1 3 3 LEU H H 1 . . 1 1 3 3 LEU N N 15 . -14.91 . . 3.000 . . . . . . . . . . . 16665 1 2 DHN . 1 1 4 4 LYS H H 1 . . 1 1 4 4 LYS N N 15 . -18.24 . . 3.000 . . . . . . . . . . . 16665 1 3 DHN . 1 1 5 5 SER H H 1 . . 1 1 5 5 SER N N 15 . -12.25 . . 3.000 . . . . . . . . . . . 16665 1 4 DHN . 1 1 6 6 ASP H H 1 . . 1 1 6 6 ASP N N 15 . 15.38 . . 3.000 . . . . . . . . . . . 16665 1 5 DHN . 1 1 7 7 GLU H H 1 . . 1 1 7 7 GLU N N 15 . -8.10 . . 3.000 . . . . . . . . . . . 16665 1 6 DHN . 1 1 8 8 VAL H H 1 . . 1 1 8 8 VAL N N 15 . -0.52 . . 3.000 . . . . . . . . . . . 16665 1 7 DHN . 1 1 9 9 PHE H H 1 . . 1 1 9 9 PHE N N 15 . 9.31 . . 3.000 . . . . . . . . . . . 16665 1 8 DHN . 1 1 10 10 ALA H H 1 . . 1 1 10 10 ALA N N 15 . 2.25 . . 3.000 . . . . . . . . . . . 16665 1 9 DHN . 1 1 11 11 LYS H H 1 . . 1 1 11 11 LYS N N 15 . -13.91 . . 3.000 . . . . . . . . . . . 16665 1 10 DHN . 1 1 12 12 ILE H H 1 . . 1 1 12 12 ILE N N 15 . 3.71 . . 3.000 . . . . . . . . . . . 16665 1 11 DHN . 1 1 13 13 ALA H H 1 . . 1 1 13 13 ALA N N 15 . 13.34 . . 3.000 . . . . . . . . . . . 16665 1 12 DHN . 1 1 14 14 LYS H H 1 . . 1 1 14 14 LYS N N 15 . -0.02 . . 3.000 . . . . . . . . . . . 16665 1 13 DHN . 1 1 15 15 ARG H H 1 . . 1 1 15 15 ARG N N 15 . -6.83 . . 3.000 . . . . . . . . . . . 16665 1 14 DHN . 1 1 16 16 LEU H H 1 . . 1 1 16 16 LEU N N 15 . 24.39 . . 3.000 . . . . . . . . . . . 16665 1 15 DHN . 1 1 20 20 ASP H H 1 . . 1 1 20 20 ASP N N 15 . -1.82 . . 3.000 . . . . . . . . . . . 16665 1 16 DHN . 1 1 26 26 VAL H H 1 . . 1 1 26 26 VAL N N 15 . 12.67 . . 3.000 . . . . . . . . . . . 16665 1 17 DHN . 1 1 30 30 TYR H H 1 . . 1 1 30 30 TYR N N 15 . -4.09 . . 3.000 . . . . . . . . . . . 16665 1 18 DHN . 1 1 31 31 LYS H H 1 . . 1 1 31 31 LYS N N 15 . 11.99 . . 3.000 . . . . . . . . . . . 16665 1 19 DHN . 1 1 32 32 PHE H H 1 . . 1 1 32 32 PHE N N 15 . 0.97 . . 3.000 . . . . . . . . . . . 16665 1 20 DHN . 1 1 33 33 ARG H H 1 . . 1 1 33 33 ARG N N 15 . 22.74 . . 3.000 . . . . . . . . . . . 16665 1 21 DHN . 1 1 34 34 ILE H H 1 . . 1 1 34 34 ILE N N 15 . 2.44 . . 3.000 . . . . . . . . . . . 16665 1 22 DHN . 1 1 36 36 GLN H H 1 . . 1 1 36 36 GLN N N 15 . 2.44 . . 3.000 . . . . . . . . . . . 16665 1 23 DHN . 1 1 37 37 GLY H H 1 . . 1 1 37 37 GLY N N 15 . 18.40 . . 3.000 . . . . . . . . . . . 16665 1 24 DHN . 1 1 38 38 GLY H H 1 . . 1 1 38 38 GLY N N 15 . 4.11 . . 3.000 . . . . . . . . . . . 16665 1 25 DHN . 1 1 39 39 LYS H H 1 . . 1 1 39 39 LYS N N 15 . 10.69 . . 3.000 . . . . . . . . . . . 16665 1 26 DHN . 1 1 40 40 VAL H H 1 . . 1 1 40 40 VAL N N 15 . -1.52 . . 3.000 . . . . . . . . . . . 16665 1 27 DHN . 1 1 41 41 VAL H H 1 . . 1 1 41 41 VAL N N 15 . 26.75 . . 3.000 . . . . . . . . . . . 16665 1 28 DHN . 1 1 42 42 LYS H H 1 . . 1 1 42 42 LYS N N 15 . 15.53 . . 3.000 . . . . . . . . . . . 16665 1 29 DHN . 1 1 43 43 ASN H H 1 . . 1 1 43 43 ASN N N 15 . 15.93 . . 3.000 . . . . . . . . . . . 16665 1 30 DHN . 1 1 44 44 TRP H H 1 . . 1 1 44 44 TRP N N 15 . 0.977 . . 3.000 . . . . . . . . . . . 16665 1 31 DHN . 1 1 45 45 VAL H H 1 . . 1 1 45 45 VAL N N 15 . 16.13 . . 3.000 . . . . . . . . . . . 16665 1 32 DHN . 1 1 46 46 MET H H 1 . . 1 1 46 46 MET N N 15 . -3.29 . . 3.000 . . . . . . . . . . . 16665 1 33 DHN . 1 1 47 47 ASP H H 1 . . 1 1 47 47 ASP N N 15 . 25.41 . . 3.000 . . . . . . . . . . . 16665 1 34 DHN . 1 1 48 48 LEU H H 1 . . 1 1 48 48 LEU N N 15 . -12.29 . . 3.000 . . . . . . . . . . . 16665 1 35 DHN . 1 1 49 49 LYS H H 1 . . 1 1 49 49 LYS N N 15 . 12.81 . . 3.000 . . . . . . . . . . . 16665 1 36 DHN . 1 1 50 50 ASN H H 1 . . 1 1 50 50 ASN N N 15 . -13.91 . . 3.000 . . . . . . . . . . . 16665 1 37 DHN . 1 1 51 51 VAL H H 1 . . 1 1 51 51 VAL N N 15 . -4.69 . . 3.000 . . . . . . . . . . . 16665 1 38 DHN . 1 1 52 52 LYS H H 1 . . 1 1 52 52 LYS N N 15 . 5.19 . . 3.000 . . . . . . . . . . . 16665 1 39 DHN . 1 1 54 54 VAL H H 1 . . 1 1 54 54 VAL N N 15 . 17.20 . . 3.000 . . . . . . . . . . . 16665 1 40 DHN . 1 1 55 55 GLU H H 1 . . 1 1 55 55 GLU N N 15 . 4.02 . . 3.000 . . . . . . . . . . . 16665 1 41 DHN . 1 1 56 56 SER H H 1 . . 1 1 56 56 SER N N 15 . 9.59 . . 3.000 . . . . . . . . . . . 16665 1 42 DHN . 1 1 57 57 ASP H H 1 . . 1 1 57 57 ASP N N 15 . 14.20 . . 3.000 . . . . . . . . . . . 16665 1 43 DHN . 1 1 58 58 ASP H H 1 . . 1 1 58 58 ASP N N 15 . -0.22 . . 3.000 . . . . . . . . . . . 16665 1 44 DHN . 1 1 59 59 ALA H H 1 . . 1 1 59 59 ALA N N 15 . -3.90 . . 3.000 . . . . . . . . . . . 16665 1 45 DHN . 1 1 60 60 ALA H H 1 . . 1 1 60 60 ALA N N 15 . -14.06 . . 3.000 . . . . . . . . . . . 16665 1 46 DHN . 1 1 61 61 GLU H H 1 . . 1 1 61 61 GLU N N 15 . -36.34 . . 3.000 . . . . . . . . . . . 16665 1 47 DHN . 1 1 62 62 ALA H H 1 . . 1 1 62 62 ALA N N 15 . 3.51 . . 3.000 . . . . . . . . . . . 16665 1 48 DHN . 1 1 63 63 THR H H 1 . . 1 1 63 63 THR N N 15 . 4.67 . . 3.000 . . . . . . . . . . . 16665 1 49 DHN . 1 1 64 64 LEU H H 1 . . 1 1 64 64 LEU N N 15 . -6.14 . . 3.000 . . . . . . . . . . . 16665 1 50 DHN . 1 1 65 65 THR H H 1 . . 1 1 65 65 THR N N 15 . 20.20 . . 3.000 . . . . . . . . . . . 16665 1 51 DHN . 1 1 66 66 MET H H 1 . . 1 1 66 66 MET N N 15 . 10.41 . . 3.000 . . . . . . . . . . . 16665 1 52 DHN . 1 1 67 67 GLU H H 1 . . 1 1 67 67 GLU N N 15 . 4.85 . . 3.000 . . . . . . . . . . . 16665 1 53 DHN . 1 1 68 68 ASP H H 1 . . 1 1 68 68 ASP N N 15 . 19.74 . . 3.000 . . . . . . . . . . . 16665 1 54 DHN . 1 1 69 69 ASP H H 1 . . 1 1 69 69 ASP N N 15 . 4.18 . . 3.000 . . . . . . . . . . . 16665 1 55 DHN . 1 1 70 70 ILE H H 1 . . 1 1 70 70 ILE N N 15 . 7.38 . . 3.000 . . . . . . . . . . . 16665 1 56 DHN . 1 1 71 71 MET H H 1 . . 1 1 71 71 MET N N 15 . 27.17 . . 3.000 . . . . . . . . . . . 16665 1 57 DHN . 1 1 72 72 PHE H H 1 . . 1 1 72 72 PHE N N 15 . 11.59 . . 3.000 . . . . . . . . . . . 16665 1 58 DHN . 1 1 73 73 ALA H H 1 . . 1 1 73 73 ALA N N 15 . 0.62 . . 3.000 . . . . . . . . . . . 16665 1 59 DHN . 1 1 74 74 ILE H H 1 . . 1 1 74 74 ILE N N 15 . 12.86 . . 3.000 . . . . . . . . . . . 16665 1 60 DHN . 1 1 75 75 GLY H H 1 . . 1 1 75 75 GLY N N 15 . 20.69 . . 3.000 . . . . . . . . . . . 16665 1 61 DHN . 1 1 76 76 THR H H 1 . . 1 1 76 76 THR N N 15 . -13.81 . . 3.000 . . . . . . . . . . . 16665 1 62 DHN . 1 1 77 77 GLY H H 1 . . 1 1 77 77 GLY N N 15 . 4.35 . . 3.000 . . . . . . . . . . . 16665 1 63 DHN . 1 1 78 78 ALA H H 1 . . 1 1 78 78 ALA N N 15 . 21.22 . . 3.000 . . . . . . . . . . . 16665 1 64 DHN . 1 1 79 79 LEU H H 1 . . 1 1 79 79 LEU N N 15 . -9.30 . . 3.000 . . . . . . . . . . . 16665 1 65 DHN . 1 1 81 81 ALA H H 1 . . 1 1 81 81 ALA N N 15 . -14.81 . . 3.000 . . . . . . . . . . . 16665 1 66 DHN . 1 1 82 82 LYS H H 1 . . 1 1 82 82 LYS N N 15 . -2.62 . . 3.000 . . . . . . . . . . . 16665 1 67 DHN . 1 1 83 83 GLU H H 1 . . 1 1 83 83 GLU N N 15 . -11.28 . . 3.000 . . . . . . . . . . . 16665 1 68 DHN . 1 1 84 84 ALA H H 1 . . 1 1 84 84 ALA N N 15 . -15.81 . . 3.000 . . . . . . . . . . . 16665 1 69 DHN . 1 1 85 85 MET H H 1 . . 1 1 85 85 MET N N 15 . -0.09 . . 3.000 . . . . . . . . . . . 16665 1 70 DHN . 1 1 86 86 ALA H H 1 . . 1 1 86 86 ALA N N 15 . -8.99 . . 3.000 . . . . . . . . . . . 16665 1 71 DHN . 1 1 87 87 GLN H H 1 . . 1 1 87 87 GLN N N 15 . -19.05 . . 3.000 . . . . . . . . . . . 16665 1 72 DHN . 1 1 88 88 ASP H H 1 . . 1 1 88 88 ASP N N 15 . 37.37 . . 3.000 . . . . . . . . . . . 16665 1 73 DHN . 1 1 89 89 LYS H H 1 . . 1 1 89 89 LYS N N 15 . 33.23 . . 3.000 . . . . . . . . . . . 16665 1 74 DHN . 1 1 90 90 MET H H 1 . . 1 1 90 90 MET N N 15 . 15.60 . . 3.000 . . . . . . . . . . . 16665 1 75 DHN . 1 1 91 91 GLU H H 1 . . 1 1 91 91 GLU N N 15 . 25.50 . . 3.000 . . . . . . . . . . . 16665 1 76 DHN . 1 1 92 92 VAL H H 1 . . 1 1 92 92 VAL N N 15 . -1.35 . . 3.000 . . . . . . . . . . . 16665 1 77 DHN . 1 1 93 93 ASP H H 1 . . 1 1 93 93 ASP N N 15 . 0.84 . . 3.000 . . . . . . . . . . . 16665 1 78 DHN . 1 1 94 94 GLY H H 1 . . 1 1 94 94 GLY N N 15 . -12.04 . . 3.000 . . . . . . . . . . . 16665 1 79 DHN . 1 1 96 96 VAL H H 1 . . 1 1 96 96 VAL N N 15 . -7.17 . . 3.000 . . . . . . . . . . . 16665 1 80 DHN . 1 1 97 97 GLU H H 1 . . 1 1 97 97 GLU N N 15 . 7.98 . . 3.000 . . . . . . . . . . . 16665 1 81 DHN . 1 1 98 98 LEU H H 1 . . 1 1 98 98 LEU N N 15 . 0.77 . . 3.000 . . . . . . . . . . . 16665 1 82 DHN . 1 1 99 99 ILE H H 1 . . 1 1 99 99 ILE N N 15 . -12.37 . . 3.000 . . . . . . . . . . . 16665 1 83 DHN . 1 1 100 100 PHE H H 1 . . 1 1 100 100 PHE N N 15 . 6.71 . . 3.000 . . . . . . . . . . . 16665 1 84 DHN . 1 1 101 101 LEU H H 1 . . 1 1 101 101 LEU N N 15 . 4.11 . . 3.000 . . . . . . . . . . . 16665 1 85 DHN . 1 1 102 102 LEU H H 1 . . 1 1 102 102 LEU N N 15 . -14.59 . . 3.000 . . . . . . . . . . . 16665 1 86 DHN . 1 1 103 103 GLU H H 1 . . 1 1 103 103 GLU N N 15 . 14.06 . . 3.000 . . . . . . . . . . . 16665 1 87 DHN . 1 1 105 105 PHE H H 1 . . 1 1 105 105 PHE N N 15 . -6.00 . . 3.000 . . . . . . . . . . . 16665 1 88 DHN . 1 1 106 106 ILE H H 1 . . 1 1 106 106 ILE N N 15 . 19.64 . . 3.000 . . . . . . . . . . . 16665 1 89 DHN . 1 1 107 107 ALA H H 1 . . 1 1 107 107 ALA N N 15 . 36.03 . . 3.000 . . . . . . . . . . . 16665 1 90 DHN . 1 1 108 108 SER H H 1 . . 1 1 108 108 SER N N 15 . 14.56 . . 3.000 . . . . . . . . . . . 16665 1 91 DHN . 1 1 109 109 LEU H H 1 . . 1 1 109 109 LEU N N 15 . -5.36 . . 3.000 . . . . . . . . . . . 16665 1 92 DHN . 1 1 110 110 LYS H H 1 . . 1 1 110 110 LYS N N 15 . 11.24 . . 3.000 . . . . . . . . . . . 16665 1 stop_ save_