data_6997 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6997 _Entry.Title ; Structural Insights of the Specificity and Catalysis of a Dimeric Viral SET Domain Histone H3 Lysine-27 Methyltransferase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-02-21 _Entry.Accession_date 2006-02-21 _Entry.Last_release_date 2007-02-07 _Entry.Original_release_date 2007-02-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Chengmin Qian . . . 6997 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6997 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 364 6997 '15N chemical shifts' 110 6997 '1H chemical shifts' 829 6997 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-02-07 2006-02-21 original author . 6997 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2G46 'BMRB Entry Tracking System' 6997 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6997 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16603186 _Citation.Full_citation . _Citation.Title ; Structural Insights of the Specificity and Catalysis of a Viral Histone H3 Lysine 27 Methyltransferase. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 359 _Citation.Journal_issue 1 _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 86 _Citation.Page_last 89 _Citation.Year 2006 _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 Chengmin Qian . . . 6997 1 2 Xueqi Wang . . . 6997 1 3 Karishma Manzur . . . 6997 1 4 . Sachchidanand . . . 6997 1 5 Amjad Farooq . . . 6997 1 6 Lei Zeng . . . 6997 1 7 Rong Wang . . . 6997 1 8 Ming-Ming Zhou . . . 6997 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6997 _Assembly.ID 1 _Assembly.Name 'vSET complex with meK27 H3 Pept and cofactor product SAH' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites yes _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _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 vSET 1 $vSET . . no native no no . . . 6997 1 2 me_K27_H3_Peptide 2 $me_K27_H3_Peptide . . no native no no . . . 6997 1 3 SAH 3 $SAH . . no native no no . . . 6997 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_vSET _Entity.Sf_category entity _Entity.Sf_framecode vSET _Entity.Entry_ID 6997 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '13C/15N vSET complex' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MFNDRVIVKKSPLGGYGVFA RKSFEKGELVEECLCIVRHN DDWGTALEDYLFSRKNMSAM ALGFGAIFNHSKDPNARHEL TAGLKRMRIFTIKPIAIGEE ITISYGDDYWLSRPRLTQN ; _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 119 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 PDB 2G46 . "Structure Of Vset In Complex With Mek27 H3 Pept. And Cofactor Product Sah" . . . . . 100.00 21 100.00 100.00 1.77e-02 . . . . 6997 1 2 no PDB 3AVR . "Catalytic Fragment Of UtxKDM6A BOUND WITH HISTONE H3K27ME3 PEPTIDE, N-Oxyalylglycine, And Ni(Ii)" . . . . . 80.95 22 100.00 100.00 8.30e+00 . . . . 6997 1 3 no PDB 4V2W . "Jmjd2a Complexed With Ni(ii), Nog And Histone H3k27me3 Peptide (16-35)" . . . . . 85.71 20 100.00 100.00 9.77e-01 . . . . 6997 1 4 no DBJ BAM62356 . "histone 3, partial [Anisodevonia ohshimai]" . . . . . 100.00 109 100.00 100.00 8.86e-03 . . . . 6997 1 5 no GB AAY18719 . "histone 3 [Dilocarcinus laevifrons]" . . . . . 100.00 102 100.00 100.00 8.91e-03 . . . . 6997 1 6 no GB ABB83163 . "histone H3 [Pomacea bridgesi]" . . . . . 95.24 91 100.00 100.00 5.00e-02 . . . . 6997 1 7 no GB ABL95239 . "histone H3 [Anelosimus studiosus]" . . . . . 100.00 117 100.00 100.00 7.80e-03 . . . . 6997 1 8 no GB ABL95241 . "histone H3 [Anelosimus studiosus]" . . . . . 100.00 118 100.00 100.00 8.17e-03 . . . . 6997 1 9 no GB ABN80289 . "histone H3 [Plexippus paykulli]" . . . . . 100.00 116 100.00 100.00 8.31e-03 . . . . 6997 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 . 6997 1 2 . PHE . 6997 1 3 . ASN . 6997 1 4 . ASP . 6997 1 5 . ARG . 6997 1 6 . VAL . 6997 1 7 . ILE . 6997 1 8 . VAL . 6997 1 9 . LYS . 6997 1 10 . LYS . 6997 1 11 . SER . 6997 1 12 . PRO . 6997 1 13 . LEU . 6997 1 14 . GLY . 6997 1 15 . GLY . 6997 1 16 . TYR . 6997 1 17 . GLY . 6997 1 18 . VAL . 6997 1 19 . PHE . 6997 1 20 . ALA . 6997 1 21 . ARG . 6997 1 22 . LYS . 6997 1 23 . SER . 6997 1 24 . PHE . 6997 1 25 . GLU . 6997 1 26 . LYS . 6997 1 27 . GLY . 6997 1 28 . GLU . 6997 1 29 . LEU . 6997 1 30 . VAL . 6997 1 31 . GLU . 6997 1 32 . GLU . 6997 1 33 . CYS . 6997 1 34 . LEU . 6997 1 35 . CYS . 6997 1 36 . ILE . 6997 1 37 . VAL . 6997 1 38 . ARG . 6997 1 39 . HIS . 6997 1 40 . ASN . 6997 1 41 . ASP . 6997 1 42 . ASP . 6997 1 43 . TRP . 6997 1 44 . GLY . 6997 1 45 . THR . 6997 1 46 . ALA . 6997 1 47 . LEU . 6997 1 48 . GLU . 6997 1 49 . ASP . 6997 1 50 . TYR . 6997 1 51 . LEU . 6997 1 52 . PHE . 6997 1 53 . SER . 6997 1 54 . ARG . 6997 1 55 . LYS . 6997 1 56 . ASN . 6997 1 57 . MET . 6997 1 58 . SER . 6997 1 59 . ALA . 6997 1 60 . MET . 6997 1 61 . ALA . 6997 1 62 . LEU . 6997 1 63 . GLY . 6997 1 64 . PHE . 6997 1 65 . GLY . 6997 1 66 . ALA . 6997 1 67 . ILE . 6997 1 68 . PHE . 6997 1 69 . ASN . 6997 1 70 . HIS . 6997 1 71 . SER . 6997 1 72 . LYS . 6997 1 73 . ASP . 6997 1 74 . PRO . 6997 1 75 . ASN . 6997 1 76 . ALA . 6997 1 77 . ARG . 6997 1 78 . HIS . 6997 1 79 . GLU . 6997 1 80 . LEU . 6997 1 81 . THR . 6997 1 82 . ALA . 6997 1 83 . GLY . 6997 1 84 . LEU . 6997 1 85 . LYS . 6997 1 86 . ARG . 6997 1 87 . MET . 6997 1 88 . ARG . 6997 1 89 . ILE . 6997 1 90 . PHE . 6997 1 91 . THR . 6997 1 92 . ILE . 6997 1 93 . LYS . 6997 1 94 . PRO . 6997 1 95 . ILE . 6997 1 96 . ALA . 6997 1 97 . ILE . 6997 1 98 . GLY . 6997 1 99 . GLU . 6997 1 100 . GLU . 6997 1 101 . ILE . 6997 1 102 . THR . 6997 1 103 . ILE . 6997 1 104 . SER . 6997 1 105 . TYR . 6997 1 106 . GLY . 6997 1 107 . ASP . 6997 1 108 . ASP . 6997 1 109 . TYR . 6997 1 110 . TRP . 6997 1 111 . LEU . 6997 1 112 . SER . 6997 1 113 . ARG . 6997 1 114 . PRO . 6997 1 115 . ARG . 6997 1 116 . LEU . 6997 1 117 . THR . 6997 1 118 . GLN . 6997 1 119 . ASN . 6997 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 6997 1 . PHE 2 2 6997 1 . ASN 3 3 6997 1 . ASP 4 4 6997 1 . ARG 5 5 6997 1 . VAL 6 6 6997 1 . ILE 7 7 6997 1 . VAL 8 8 6997 1 . LYS 9 9 6997 1 . LYS 10 10 6997 1 . SER 11 11 6997 1 . PRO 12 12 6997 1 . LEU 13 13 6997 1 . GLY 14 14 6997 1 . GLY 15 15 6997 1 . TYR 16 16 6997 1 . GLY 17 17 6997 1 . VAL 18 18 6997 1 . PHE 19 19 6997 1 . ALA 20 20 6997 1 . ARG 21 21 6997 1 . LYS 22 22 6997 1 . SER 23 23 6997 1 . PHE 24 24 6997 1 . GLU 25 25 6997 1 . LYS 26 26 6997 1 . GLY 27 27 6997 1 . GLU 28 28 6997 1 . LEU 29 29 6997 1 . VAL 30 30 6997 1 . GLU 31 31 6997 1 . GLU 32 32 6997 1 . CYS 33 33 6997 1 . LEU 34 34 6997 1 . CYS 35 35 6997 1 . ILE 36 36 6997 1 . VAL 37 37 6997 1 . ARG 38 38 6997 1 . HIS 39 39 6997 1 . ASN 40 40 6997 1 . ASP 41 41 6997 1 . ASP 42 42 6997 1 . TRP 43 43 6997 1 . GLY 44 44 6997 1 . THR 45 45 6997 1 . ALA 46 46 6997 1 . LEU 47 47 6997 1 . GLU 48 48 6997 1 . ASP 49 49 6997 1 . TYR 50 50 6997 1 . LEU 51 51 6997 1 . PHE 52 52 6997 1 . SER 53 53 6997 1 . ARG 54 54 6997 1 . LYS 55 55 6997 1 . ASN 56 56 6997 1 . MET 57 57 6997 1 . SER 58 58 6997 1 . ALA 59 59 6997 1 . MET 60 60 6997 1 . ALA 61 61 6997 1 . LEU 62 62 6997 1 . GLY 63 63 6997 1 . PHE 64 64 6997 1 . GLY 65 65 6997 1 . ALA 66 66 6997 1 . ILE 67 67 6997 1 . PHE 68 68 6997 1 . ASN 69 69 6997 1 . HIS 70 70 6997 1 . SER 71 71 6997 1 . LYS 72 72 6997 1 . ASP 73 73 6997 1 . PRO 74 74 6997 1 . ASN 75 75 6997 1 . ALA 76 76 6997 1 . ARG 77 77 6997 1 . HIS 78 78 6997 1 . GLU 79 79 6997 1 . LEU 80 80 6997 1 . THR 81 81 6997 1 . ALA 82 82 6997 1 . GLY 83 83 6997 1 . LEU 84 84 6997 1 . LYS 85 85 6997 1 . ARG 86 86 6997 1 . MET 87 87 6997 1 . ARG 88 88 6997 1 . ILE 89 89 6997 1 . PHE 90 90 6997 1 . THR 91 91 6997 1 . ILE 92 92 6997 1 . LYS 93 93 6997 1 . PRO 94 94 6997 1 . ILE 95 95 6997 1 . ALA 96 96 6997 1 . ILE 97 97 6997 1 . GLY 98 98 6997 1 . GLU 99 99 6997 1 . GLU 100 100 6997 1 . ILE 101 101 6997 1 . THR 102 102 6997 1 . ILE 103 103 6997 1 . SER 104 104 6997 1 . TYR 105 105 6997 1 . GLY 106 106 6997 1 . ASP 107 107 6997 1 . ASP 108 108 6997 1 . TYR 109 109 6997 1 . TRP 110 110 6997 1 . LEU 111 111 6997 1 . SER 112 112 6997 1 . ARG 113 113 6997 1 . PRO 114 114 6997 1 . ARG 115 115 6997 1 . LEU 116 116 6997 1 . THR 117 117 6997 1 . GLN 118 118 6997 1 . ASN 119 119 6997 1 stop_ save_ save_me_K27_H3_Peptide _Entity.Sf_category entity _Entity.Sf_framecode me_K27_H3_Peptide _Entity.Entry_ID 6997 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name me_K27_H3_Peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GKAPRKQLATKAARXSAPAT G ; _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 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 201 GLY . 6997 2 2 202 LYS . 6997 2 3 203 ALA . 6997 2 4 204 PRO . 6997 2 5 205 ARG . 6997 2 6 206 LYS . 6997 2 7 207 GLN . 6997 2 8 208 LEU . 6997 2 9 209 ALA . 6997 2 10 210 THR . 6997 2 11 211 LYS . 6997 2 12 212 ALA . 6997 2 13 213 ALA . 6997 2 14 214 ARG . 6997 2 15 215 MEK . 6997 2 16 216 SER . 6997 2 17 217 ALA . 6997 2 18 218 PRO . 6997 2 19 219 ALA . 6997 2 20 220 THR . 6997 2 21 221 GLY . 6997 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 6997 2 . LYS 2 2 6997 2 . ALA 3 3 6997 2 . PRO 4 4 6997 2 . ARG 5 5 6997 2 . LYS 6 6 6997 2 . GLN 7 7 6997 2 . LEU 8 8 6997 2 . ALA 9 9 6997 2 . THR 10 10 6997 2 . LYS 11 11 6997 2 . ALA 12 12 6997 2 . ALA 13 13 6997 2 . ARG 14 14 6997 2 . MEK 15 15 6997 2 . SER 16 16 6997 2 . ALA 17 17 6997 2 . PRO 18 18 6997 2 . ALA 19 19 6997 2 . THR 20 20 6997 2 . GLY 21 21 6997 2 stop_ save_ save_SAH _Entity.Sf_category entity _Entity.Sf_framecode SAH _Entity.Entry_ID 6997 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name SAH _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID SAH _Entity.Nonpolymer_comp_label $chem_comp_SAH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . SAH . 6997 3 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 6997 _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 $vSET . 74790 virus . 'Paramecium bursaria' 'Paramecium bursaria' . . Viruses . Paramecium bursaria . . . . . . . . . . . . . . . . . . . . . 6997 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 6997 _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 $vSET . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6997 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MLZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MLZ _Chem_comp.Entry_ID 6997 _Chem_comp.ID MLZ _Chem_comp.Provenance . _Chem_comp.Name N-METHYL-LYSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code MLZ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code MLZ _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _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 'C7 H16 N2 O2' _Chem_comp.Formula_weight 160.214 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1XER _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 29 17:19:45 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CNCCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6997 MLZ CNCCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6997 MLZ CNCCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6997 MLZ CNCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 6997 MLZ InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1 InChI InChI 1.03 6997 MLZ O=C(O)C(N)CCCCNC SMILES ACDLabs 10.04 6997 MLZ PQNASZJZHFPQLE-LURJTMIESA-N InChIKey InChI 1.03 6997 MLZ stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-6-methylamino-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6997 MLZ N~6~-methyl-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 6997 MLZ stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 21.135 . 7.501 . 5.557 . 0.306 -2.126 -2.601 1 . 6997 MLZ CA . CA . . C . . S 0 . . . . no no . . . . 20.063 . 8.383 . 5.107 . 0.164 -0.696 -2.695 2 . 6997 MLZ CB . CB . . C . . N 0 . . . . no no . . . . 19.940 . 8.313 . 3.578 . 1.172 0.050 -1.819 3 . 6997 MLZ CG . CG . . C . . N 0 . . . . no no . . . . 20.779 . 9.328 . 2.812 . 1.029 -0.210 -0.314 4 . 6997 MLZ CD . CD . . C . . N 0 . . . . no no . . . . 22.231 . 9.360 . 3.277 . 2.018 0.595 0.536 5 . 6997 MLZ CE . CE . . C . . N 0 . . . . no no . . . . 23.069 . 10.325 . 2.425 . 1.909 0.286 2.031 6 . 6997 MLZ NZ . NZ . . N . . N 0 . . . . no no . . . . 24.346 . 10.709 . 3.091 . 2.885 1.034 2.814 7 . 6997 MLZ CM . CM . . C . . N 0 . . . . no no . . . . . . . . . . 2.795 0.688 4.225 8 . 6997 MLZ C . C . . C . . N 0 . . . . no no . . . . 18.696 . 8.162 . 5.743 . 0.373 -0.338 -4.153 9 . 6997 MLZ O . O . . O . . N 0 . . . . no no . . . . 17.917 . 9.106 . 5.896 . 1.159 -0.891 -4.911 10 . 6997 MLZ OXT . OXT . . O . . N 0 . . . . no yes . . . . 18.410 . 6.921 . 6.117 . -0.389 0.723 -4.529 11 . 6997 MLZ H . H . . H . . N 0 . . . . no no . . . . 21.216 . 7.547 . 6.572 . -0.419 -2.715 -2.974 12 . 6997 MLZ H2 . H2 . . H . . N 0 . . . . no yes . . . . 22.019 . 7.703 . 5.091 . 1.013 -2.509 -1.994 13 . 6997 MLZ HA . HA . . H . . N 0 . . . . no no . . . . 20.372 . 9.397 . 5.451 . -0.871 -0.473 -2.418 14 . 6997 MLZ HB2 . HB2 . . H . . N 0 . . . . no no . . . . 20.167 . 7.281 . 3.221 . 2.192 -0.230 -2.117 15 . 6997 MLZ HB3 . HB3 . . H . . N 0 . . . . no no . . . . 18.869 . 8.393 . 3.275 . 1.090 1.129 -2.004 16 . 6997 MLZ HG2 . HG2 . . H . . N 0 . . . . no no . . . . 20.714 . 9.152 . 1.712 . 1.197 -1.280 -0.139 17 . 6997 MLZ HG3 . HG3 . . H . . N 0 . . . . no no . . . . 20.320 . 10.343 . 2.859 . 0.000 0.000 0.000 18 . 6997 MLZ HD2 . HD2 . . H . . N 0 . . . . no no . . . . 22.307 . 9.601 . 4.362 . 1.866 1.669 0.377 19 . 6997 MLZ HD3 . HD3 . . H . . N 0 . . . . no no . . . . 22.677 . 8.338 . 3.296 . 3.041 0.368 0.210 20 . 6997 MLZ HE2 . HE2 . . H . . N 0 . . . . no no . . . . 23.256 . 9.905 . 1.409 . 0.902 0.522 2.390 21 . 6997 MLZ HE3 . HE3 . . H . . N 0 . . . . no no . . . . 22.477 . 11.226 . 2.139 . 2.071 -0.786 2.190 22 . 6997 MLZ HZ . HZ . . H . . N 0 . . . . no no . . . . 25.127 . 11.257 . 3.450 . 2.710 2.032 2.701 23 . 6997 MLZ HCM1 . HCM1 . . H . . N 0 . . . . no no . . . . 0.955 . 0.287 . 0.498 . 2.237 1.456 4.766 24 . 6997 MLZ HCM2 . HCM2 . . H . . N 0 . . . . no no . . . . -1.085 . -0.122 . -0.224 . 3.796 0.608 4.659 25 . 6997 MLZ HCM3 . HCM3 . . H . . N 0 . . . . no no . . . . -0.853 . -0.599 . -0.392 . 2.283 -0.271 4.347 26 . 6997 MLZ HXT . HXT . . H . . N 0 . . . . no yes . . . . 17.557 . 6.783 . 6.513 . -0.266 1.020 -5.456 27 . 6997 MLZ stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 6997 MLZ 2 . SING N H no N 2 . 6997 MLZ 3 . SING N H2 no N 3 . 6997 MLZ 4 . SING CA CB no N 4 . 6997 MLZ 5 . SING CA C no N 5 . 6997 MLZ 6 . SING CA HA no N 6 . 6997 MLZ 7 . SING CB CG no N 7 . 6997 MLZ 8 . SING CB HB2 no N 8 . 6997 MLZ 9 . SING CB HB3 no N 9 . 6997 MLZ 10 . SING CG CD no N 10 . 6997 MLZ 11 . SING CG HG2 no N 11 . 6997 MLZ 12 . SING CG HG3 no N 12 . 6997 MLZ 13 . SING CD CE no N 13 . 6997 MLZ 14 . SING CD HD2 no N 14 . 6997 MLZ 15 . SING CD HD3 no N 15 . 6997 MLZ 16 . SING CE NZ no N 16 . 6997 MLZ 17 . SING CE HE2 no N 17 . 6997 MLZ 18 . SING CE HE3 no N 18 . 6997 MLZ 19 . SING NZ CM no N 19 . 6997 MLZ 20 . SING NZ HZ no N 20 . 6997 MLZ 21 . SING CM HCM1 no N 21 . 6997 MLZ 22 . SING CM HCM2 no N 22 . 6997 MLZ 23 . SING CM HCM3 no N 23 . 6997 MLZ 24 . DOUB C O no N 24 . 6997 MLZ 25 . SING C OXT no N 25 . 6997 MLZ 26 . SING OXT HXT no N 26 . 6997 MLZ stop_ save_ save_chem_comp_SAH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SAH _Chem_comp.Entry_ID 6997 _Chem_comp.ID SAH _Chem_comp.Provenance . _Chem_comp.Name S-ADENOSYL-L-HOMOCYSTEINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code SAH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code SAH _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID CYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C14 H20 N6 O5 S' _Chem_comp.Formula_weight 384.411 _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 1VP9 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 29 17:18:30 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6997 SAH c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6997 SAH InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 InChI InChI 1.03 6997 SAH N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O SMILES_CANONICAL CACTVS 3.341 6997 SAH N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O SMILES CACTVS 3.341 6997 SAH O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 6997 SAH ZJUKTBDSGOFHSH-WFMPWKQPSA-N InChIKey InChI 1.03 6997 SAH stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 10.04 6997 SAH '(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6997 SAH stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . -3.939 . 12.949 . 23.901 . 0.663 0.742 6.843 1 . 6997 SAH CA . CA . . C . . S 0 . . . . no no . . . . -4.200 . 11.982 . 24.960 . -0.668 0.558 6.251 2 . 6997 SAH CB . CB . . C . . N 0 . . . . no no . . . . -2.943 . 11.132 . 25.184 . -0.553 -0.315 5.000 3 . 6997 SAH CG . CG . . C . . N 0 . . . . no no . . . . -2.492 . 10.496 . 23.863 . 0.365 0.365 3.985 4 . 6997 SAH SD . SD . . S . . N 0 . . . . no no . . . . -1.157 . 9.287 . 23.889 . 0.501 -0.669 2.501 5 . 6997 SAH C . C . . C . . N 0 . . . . no no . . . . -4.719 . 12.651 . 26.250 . -1.573 -0.112 7.251 6 . 6997 SAH O . O . . O . . N 0 . . . . no no . . . . -5.617 . 13.513 . 26.083 . -1.112 -0.872 8.070 7 . 6997 SAH OXT . OXT . . O . . N 0 . . . . no yes . . . . -4.557 . 12.062 . 27.354 . -2.893 0.132 7.232 8 . 6997 SAH C5' . C5' . . C . . N 0 . . . . no no . . . . -1.266 . 8.748 . 22.187 . 1.616 0.354 1.503 9 . 6997 SAH C4' . C4' . . C . . S 0 . . . . no no . . . . -2.548 . 8.017 . 21.888 . 1.883 -0.337 0.164 10 . 6997 SAH O4' . O4' . . O . . N 0 . . . . no no . . . . -2.591 . 7.839 . 20.440 . 0.652 -0.486 -0.561 11 . 6997 SAH C3' . C3' . . C . . S 0 . . . . no no . . . . -2.781 . 6.590 . 22.615 . 2.824 0.529 -0.694 12 . 6997 SAH O3' . O3' . . O . . N 0 . . . . no no . . . . -3.878 . 6.611 . 23.589 . 4.026 -0.179 -1.001 13 . 6997 SAH C2' . C2' . . C . . R 0 . . . . no no . . . . -3.023 . 5.688 . 21.355 . 2.009 0.800 -1.986 14 . 6997 SAH O2' . O2' . . O . . N 0 . . . . no no . . . . -3.902 . 4.527 . 21.448 . 2.844 0.710 -3.143 15 . 6997 SAH C1' . C1' . . C . . R 0 . . . . no no . . . . -3.483 . 6.739 . 20.313 . 0.970 -0.349 -1.963 16 . 6997 SAH N9 . N9 . . N . . N 0 . . . . yes no . . . . -3.468 . 6.341 . 18.914 . -0.223 0.014 -2.730 17 . 6997 SAH C8 . C8 . . C . . N 0 . . . . yes no . . . . -2.455 . 5.677 . 18.202 . -1.297 0.715 -2.267 18 . 6997 SAH N7 . N7 . . N . . N 0 . . . . yes no . . . . -2.858 . 5.266 . 17.036 . -2.176 0.859 -3.215 19 . 6997 SAH C5 . C5 . . C . . N 0 . . . . yes no . . . . -4.192 . 5.728 . 16.955 . -1.724 0.261 -4.344 20 . 6997 SAH C6 . C6 . . C . . N 0 . . . . yes no . . . . -5.166 . 5.614 . 15.968 . -2.228 0.098 -5.645 21 . 6997 SAH N6 . N6 . . N . . N 0 . . . . no no . . . . -4.869 . 5.106 . 14.769 . -3.462 0.617 -5.997 22 . 6997 SAH N1 . N1 . . N . . N 0 . . . . yes no . . . . -6.425 . 5.947 . 16.306 . -1.493 -0.566 -6.531 23 . 6997 SAH C2 . C2 . . C . . N 0 . . . . yes no . . . . -6.694 . 6.366 . 17.522 . -0.314 -1.065 -6.204 24 . 6997 SAH N3 . N3 . . N . . N 0 . . . . yes no . . . . -5.859 . 6.623 . 18.501 . 0.196 -0.936 -4.998 25 . 6997 SAH C4 . C4 . . C . . N 0 . . . . yes no . . . . -4.599 . 6.290 . 18.133 . -0.463 -0.283 -4.048 26 . 6997 SAH HN1 . HN1 . . H . . N 0 . . . . no no . . . . -4.774 . 13.514 . 23.752 . 1.260 1.096 6.110 27 . 6997 SAH HN2 . HN2 . . H . . N 0 . . . . no no . . . . -3.612 . 12.505 . 23.042 . 1.006 -0.176 7.077 28 . 6997 SAH HA . HA . . H . . N 0 . . . . no no . . . . -5.026 . 11.304 . 24.641 . -1.082 1.528 5.979 29 . 6997 SAH HB1 . HB1 . . H . . N 0 . . . . no no . . . . -2.124 . 11.716 . 25.665 . -0.139 -1.286 5.272 30 . 6997 SAH HB2 . HB2 . . H . . N 0 . . . . no no . . . . -3.092 . 10.369 . 25.983 . -1.541 -0.452 4.561 31 . 6997 SAH HG1 . HG1 . . H . . N 0 . . . . no no . . . . -3.378 . 10.042 . 23.361 . -0.048 1.336 3.713 32 . 6997 SAH HG2 . HG2 . . H . . N 0 . . . . no no . . . . -2.228 . 11.307 . 23.145 . 1.354 0.502 4.424 33 . 6997 SAH HXT . HXT . . H . . N 0 . . . . no yes . . . . -4.876 . 12.473 . 28.148 . -3.474 -0.297 7.874 34 . 6997 SAH H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . -1.121 . 9.603 . 21.486 . 1.155 1.325 1.324 35 . 6997 SAH H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . -0.380 . 8.132 . 21.905 . 2.557 0.491 2.035 36 . 6997 SAH H4' . H4' . . H . . N 0 . . . . no no . . . . -3.369 . 8.644 . 22.305 . 2.333 -1.315 0.336 37 . 6997 SAH H3' . H3' . . H . . N 0 . . . . no no . . . . -1.945 . 6.236 . 23.263 . 3.052 1.464 -0.184 38 . 6997 SAH HO3' . HO3' . . H . . N 0 . . . . no no . . . . -4.014 . 5.773 . 24.015 . 4.544 0.389 -1.587 39 . 6997 SAH H2' . H2' . . H . . N 0 . . . . no no . . . . -2.095 . 5.118 . 21.112 . 1.516 1.771 -1.940 40 . 6997 SAH HO2' . HO2' . . H . . N 0 . . . . no no . . . . -4.048 . 3.980 . 20.684 . 3.465 1.449 -3.098 41 . 6997 SAH H1' . H1' . . H . . N 0 . . . . no no . . . . -4.554 . 6.943 . 20.542 . 1.407 -1.269 -2.349 42 . 6997 SAH H8 . H8 . . H . . N 0 . . . . no no . . . . -1.419 . 5.492 . 18.534 . -1.402 1.095 -1.262 43 . 6997 SAH HN61 . HN61 . . H . . N 0 . . . . no no . . . . -5.583 . 5.022 . 14.045 . -3.799 0.498 -6.899 44 . 6997 SAH HN62 . HN62 . . H . . N 0 . . . . no no . . . . -4.448 . 4.187 . 14.908 . -3.989 1.101 -5.343 45 . 6997 SAH H2 . H2 . . H . . N 0 . . . . no yes . . . . -7.761 . 6.522 . 17.751 . 0.250 -1.598 -6.954 46 . 6997 SAH stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 6997 SAH 2 . SING N HN1 no N 2 . 6997 SAH 3 . SING N HN2 no N 3 . 6997 SAH 4 . SING CA CB no N 4 . 6997 SAH 5 . SING CA C no N 5 . 6997 SAH 6 . SING CA HA no N 6 . 6997 SAH 7 . SING CB CG no N 7 . 6997 SAH 8 . SING CB HB1 no N 8 . 6997 SAH 9 . SING CB HB2 no N 9 . 6997 SAH 10 . SING CG SD no N 10 . 6997 SAH 11 . SING CG HG1 no N 11 . 6997 SAH 12 . SING CG HG2 no N 12 . 6997 SAH 13 . SING SD C5' no N 13 . 6997 SAH 14 . DOUB C O no N 14 . 6997 SAH 15 . SING C OXT no N 15 . 6997 SAH 16 . SING OXT HXT no N 16 . 6997 SAH 17 . SING C5' C4' no N 17 . 6997 SAH 18 . SING C5' H5'1 no N 18 . 6997 SAH 19 . SING C5' H5'2 no N 19 . 6997 SAH 20 . SING C4' O4' no N 20 . 6997 SAH 21 . SING C4' C3' no N 21 . 6997 SAH 22 . SING C4' H4' no N 22 . 6997 SAH 23 . SING O4' C1' no N 23 . 6997 SAH 24 . SING C3' O3' no N 24 . 6997 SAH 25 . SING C3' C2' no N 25 . 6997 SAH 26 . SING C3' H3' no N 26 . 6997 SAH 27 . SING O3' HO3' no N 27 . 6997 SAH 28 . SING C2' O2' no N 28 . 6997 SAH 29 . SING C2' C1' no N 29 . 6997 SAH 30 . SING C2' H2' no N 30 . 6997 SAH 31 . SING O2' HO2' no N 31 . 6997 SAH 32 . SING C1' N9 no N 32 . 6997 SAH 33 . SING C1' H1' no N 33 . 6997 SAH 34 . SING N9 C8 yes N 34 . 6997 SAH 35 . SING N9 C4 yes N 35 . 6997 SAH 36 . DOUB C8 N7 yes N 36 . 6997 SAH 37 . SING C8 H8 no N 37 . 6997 SAH 38 . SING N7 C5 yes N 38 . 6997 SAH 39 . SING C5 C6 yes N 39 . 6997 SAH 40 . DOUB C5 C4 yes N 40 . 6997 SAH 41 . SING C6 N6 no N 41 . 6997 SAH 42 . DOUB C6 N1 yes N 42 . 6997 SAH 43 . SING N6 HN61 no N 43 . 6997 SAH 44 . SING N6 HN62 no N 44 . 6997 SAH 45 . SING N1 C2 yes N 45 . 6997 SAH 46 . DOUB C2 N3 yes N 46 . 6997 SAH 47 . SING C2 H2 no N 47 . 6997 SAH 48 . SING N3 C4 yes N 48 . 6997 SAH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6997 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '13C/15N vSET complex' '[U-13C; U-15N]' . . 1 $vSET . . 5.0 . . mM . . . . 6997 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6997 _Sample_condition_list.ID 1 _Sample_condition_list.Details '13C/15N labeled in pH=6.5, at 310K' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 pH 6997 1 temperature 310 . K 6997 1 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 6997 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6997 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 6997 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6997 _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 HNCA no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6997 1 2 HN(CO)CA no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6997 1 3 HNCACB no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6997 1 4 HN(CO)CACB no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6997 1 5 (H)C(CO)NH-TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6997 1 6 HCCH-COSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6997 1 7 '2D ROESY and TOCSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6997 1 8 '15N or 13C-edited 3D NOESY or 2D homonuclear NOESY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6997 1 9 '3D 13C-F1 edited' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6997 1 10 '13C/15N-F3 filtered NOESY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6997 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6997 _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 0.0 . indirect 0.251449530 . . . . . . . . . 6997 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 external indirect 1.0 'outside sample' cylindrical perpendicular . . . . . . 6997 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6997 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6997 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 6997 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 3.84 0.03 . 1 . . . . 1 MET HA . 6997 1 2 . 1 1 1 1 MET HB2 H 1 1.84 0.03 . 1 . . . . 1 MET HB2 . 6997 1 3 . 1 1 1 1 MET HB3 H 1 2.50 0.03 . 1 . . . . 1 MET HB3 . 6997 1 4 . 1 1 1 1 MET HG2 H 1 2.51 0.03 . 1 . . . . 1 MET HG2 . 6997 1 5 . 1 1 1 1 MET HG3 H 1 2.72 0.03 . 1 . . . . 1 MET HG3 . 6997 1 6 . 1 1 1 1 MET HE1 H 1 1.77 0.03 . 1 . . . . 1 MET HE . 6997 1 7 . 1 1 1 1 MET HE2 H 1 1.77 0.03 . 1 . . . . 1 MET HE . 6997 1 8 . 1 1 1 1 MET HE3 H 1 1.77 0.03 . 1 . . . . 1 MET HE . 6997 1 9 . 1 1 1 1 MET CA C 13 55.35 0.30 . 1 . . . . 1 MET CA . 6997 1 10 . 1 1 1 1 MET CB C 13 35.63 0.30 . 1 . . . . 1 MET CB . 6997 1 11 . 1 1 1 1 MET CG C 13 32.33 0.30 . 1 . . . . 1 MET CG . 6997 1 12 . 1 1 1 1 MET CE C 13 16.16 0.30 . 1 . . . . 1 MET CE . 6997 1 13 . 1 1 2 2 PHE HA H 1 5.44 0.03 . 1 . . . . 2 PHE HA . 6997 1 14 . 1 1 2 2 PHE HB2 H 1 3.49 0.03 . 1 . . . . 2 PHE HB2 . 6997 1 15 . 1 1 2 2 PHE HB3 H 1 3.59 0.03 . 1 . . . . 2 PHE HB3 . 6997 1 16 . 1 1 2 2 PHE HD1 H 1 7.22 0.03 . 3 . . . . 2 PHE HD1 . 6997 1 17 . 1 1 2 2 PHE HE1 H 1 7.20 0.03 . 3 . . . . 2 PHE HE1 . 6997 1 18 . 1 1 2 2 PHE HZ H 1 6.87 0.03 . 1 . . . . 2 PHE HZ . 6997 1 19 . 1 1 2 2 PHE CA C 13 55.99 0.30 . 1 . . . . 2 PHE CA . 6997 1 20 . 1 1 2 2 PHE CB C 13 41.30 0.30 . 1 . . . . 2 PHE CB . 6997 1 21 . 1 1 2 2 PHE CD1 C 13 131.72 0.30 . 3 . . . . 2 PHE CD1 . 6997 1 22 . 1 1 2 2 PHE CE1 C 13 132.59 0.30 . 3 . . . . 2 PHE CE1 . 6997 1 23 . 1 1 2 2 PHE CZ C 13 128.92 0.30 . 1 . . . . 2 PHE CZ . 6997 1 24 . 1 1 3 3 ASN H H 1 9.43 0.03 . 1 . . . . 3 ASN H . 6997 1 25 . 1 1 3 3 ASN HA H 1 5.14 0.03 . 1 . . . . 3 ASN HA . 6997 1 26 . 1 1 3 3 ASN HB2 H 1 3.45 0.03 . 1 . . . . 3 ASN HB2 . 6997 1 27 . 1 1 3 3 ASN HB3 H 1 3.74 0.03 . 1 . . . . 3 ASN HB3 . 6997 1 28 . 1 1 3 3 ASN CA C 13 53.10 0.30 . 1 . . . . 3 ASN CA . 6997 1 29 . 1 1 3 3 ASN CB C 13 38.84 0.30 . 1 . . . . 3 ASN CB . 6997 1 30 . 1 1 3 3 ASN N N 15 120.30 0.30 . 1 . . . . 3 ASN N . 6997 1 31 . 1 1 4 4 ASP H H 1 9.17 0.03 . 1 . . . . 4 ASP H . 6997 1 32 . 1 1 4 4 ASP HA H 1 4.67 0.03 . 1 . . . . 4 ASP HA . 6997 1 33 . 1 1 4 4 ASP HB2 H 1 2.95 0.03 . 1 . . . . 4 ASP HB2 . 6997 1 34 . 1 1 4 4 ASP HB3 H 1 3.40 0.03 . 1 . . . . 4 ASP HB3 . 6997 1 35 . 1 1 4 4 ASP CA C 13 56.59 0.30 . 1 . . . . 4 ASP CA . 6997 1 36 . 1 1 4 4 ASP CB C 13 40.81 0.30 . 1 . . . . 4 ASP CB . 6997 1 37 . 1 1 4 4 ASP N N 15 116.14 0.30 . 1 . . . . 4 ASP N . 6997 1 38 . 1 1 5 5 ARG H H 1 9.03 0.03 . 1 . . . . 5 ARG H . 6997 1 39 . 1 1 5 5 ARG HA H 1 4.42 0.03 . 1 . . . . 5 ARG HA . 6997 1 40 . 1 1 5 5 ARG HB3 H 1 2.28 0.03 . 1 . . . . 5 ARG HB3 . 6997 1 41 . 1 1 5 5 ARG HG2 H 1 1.45 0.03 . 1 . . . . 5 ARG HG2 . 6997 1 42 . 1 1 5 5 ARG HG3 H 1 1.64 0.03 . 1 . . . . 5 ARG HG3 . 6997 1 43 . 1 1 5 5 ARG HD2 H 1 2.46 0.03 . 1 . . . . 5 ARG HD2 . 6997 1 44 . 1 1 5 5 ARG HD3 H 1 2.91 0.03 . 1 . . . . 5 ARG HD3 . 6997 1 45 . 1 1 5 5 ARG CA C 13 58.56 0.30 . 1 . . . . 5 ARG CA . 6997 1 46 . 1 1 5 5 ARG CB C 13 33.57 0.30 . 1 . . . . 5 ARG CB . 6997 1 47 . 1 1 5 5 ARG CG C 13 28.73 0.30 . 1 . . . . 5 ARG CG . 6997 1 48 . 1 1 5 5 ARG N N 15 117.53 0.30 . 1 . . . . 5 ARG N . 6997 1 49 . 1 1 6 6 VAL H H 1 8.65 0.03 . 1 . . . . 6 VAL H . 6997 1 50 . 1 1 6 6 VAL HA H 1 5.67 0.03 . 1 . . . . 6 VAL HA . 6997 1 51 . 1 1 6 6 VAL HB H 1 2.10 0.03 . 1 . . . . 6 VAL HB . 6997 1 52 . 1 1 6 6 VAL HG11 H 1 0.87 0.03 . 1 . . . . 6 VAL HG1 . 6997 1 53 . 1 1 6 6 VAL HG12 H 1 0.87 0.03 . 1 . . . . 6 VAL HG1 . 6997 1 54 . 1 1 6 6 VAL HG13 H 1 0.87 0.03 . 1 . . . . 6 VAL HG1 . 6997 1 55 . 1 1 6 6 VAL HG21 H 1 0.50 0.03 . 1 . . . . 6 VAL HG2 . 6997 1 56 . 1 1 6 6 VAL HG22 H 1 0.50 0.03 . 1 . . . . 6 VAL HG2 . 6997 1 57 . 1 1 6 6 VAL HG23 H 1 0.50 0.03 . 1 . . . . 6 VAL HG2 . 6997 1 58 . 1 1 6 6 VAL CA C 13 59.20 0.30 . 1 . . . . 6 VAL CA . 6997 1 59 . 1 1 6 6 VAL CB C 13 37.11 0.30 . 1 . . . . 6 VAL CB . 6997 1 60 . 1 1 6 6 VAL CG1 C 13 22.82 0.30 . 1 . . . . 6 VAL CG1 . 6997 1 61 . 1 1 6 6 VAL CG2 C 13 18.37 0.30 . 1 . . . . 6 VAL CG2 . 6997 1 62 . 1 1 6 6 VAL N N 15 113.01 0.30 . 1 . . . . 6 VAL N . 6997 1 63 . 1 1 7 7 ILE H H 1 9.07 0.03 . 1 . . . . 7 ILE H . 6997 1 64 . 1 1 7 7 ILE HA H 1 4.96 0.03 . 1 . . . . 7 ILE HA . 6997 1 65 . 1 1 7 7 ILE HB H 1 1.74 0.03 . 1 . . . . 7 ILE HB . 6997 1 66 . 1 1 7 7 ILE HG12 H 1 1.89 0.03 . 1 . . . . 7 ILE HG12 . 6997 1 67 . 1 1 7 7 ILE HG13 H 1 1.11 0.03 . 1 . . . . 7 ILE HG13 . 6997 1 68 . 1 1 7 7 ILE HG21 H 1 0.98 0.03 . 1 . . . . 7 ILE HG2 . 6997 1 69 . 1 1 7 7 ILE HG22 H 1 0.98 0.03 . 1 . . . . 7 ILE HG2 . 6997 1 70 . 1 1 7 7 ILE HG23 H 1 0.98 0.03 . 1 . . . . 7 ILE HG2 . 6997 1 71 . 1 1 7 7 ILE HD11 H 1 0.92 0.03 . 1 . . . . 7 ILE HD1 . 6997 1 72 . 1 1 7 7 ILE HD12 H 1 0.92 0.03 . 1 . . . . 7 ILE HD1 . 6997 1 73 . 1 1 7 7 ILE HD13 H 1 0.92 0.03 . 1 . . . . 7 ILE HD1 . 6997 1 74 . 1 1 7 7 ILE CA C 13 59.70 0.30 . 1 . . . . 7 ILE CA . 6997 1 75 . 1 1 7 7 ILE CB C 13 43.34 0.30 . 1 . . . . 7 ILE CB . 6997 1 76 . 1 1 7 7 ILE CG1 C 13 29.38 0.30 . 1 . . . . 7 ILE CG1 . 6997 1 77 . 1 1 7 7 ILE CG2 C 13 16.41 0.30 . 1 . . . . 7 ILE CG2 . 6997 1 78 . 1 1 7 7 ILE CD1 C 13 14.68 0.30 . 1 . . . . 7 ILE CD1 . 6997 1 79 . 1 1 7 7 ILE N N 15 116.48 0.30 . 1 . . . . 7 ILE N . 6997 1 80 . 1 1 8 8 VAL H H 1 8.55 0.03 . 1 . . . . 8 VAL H . 6997 1 81 . 1 1 8 8 VAL HA H 1 5.12 0.03 . 1 . . . . 8 VAL HA . 6997 1 82 . 1 1 8 8 VAL HB H 1 2.07 0.03 . 1 . . . . 8 VAL HB . 6997 1 83 . 1 1 8 8 VAL HG11 H 1 0.97 0.03 . 1 . . . . 8 VAL HG1 . 6997 1 84 . 1 1 8 8 VAL HG12 H 1 0.97 0.03 . 1 . . . . 8 VAL HG1 . 6997 1 85 . 1 1 8 8 VAL HG13 H 1 0.97 0.03 . 1 . . . . 8 VAL HG1 . 6997 1 86 . 1 1 8 8 VAL HG21 H 1 0.48 0.03 . 1 . . . . 8 VAL HG2 . 6997 1 87 . 1 1 8 8 VAL HG22 H 1 0.48 0.03 . 1 . . . . 8 VAL HG2 . 6997 1 88 . 1 1 8 8 VAL HG23 H 1 0.48 0.03 . 1 . . . . 8 VAL HG2 . 6997 1 89 . 1 1 8 8 VAL CA C 13 61.67 0.30 . 1 . . . . 8 VAL CA . 6997 1 90 . 1 1 8 8 VAL CB C 13 32.09 0.30 . 1 . . . . 8 VAL CB . 6997 1 91 . 1 1 8 8 VAL CG1 C 13 22.07 0.30 . 1 . . . . 8 VAL CG1 . 6997 1 92 . 1 1 8 8 VAL CG2 C 13 22.32 0.30 . 1 . . . . 8 VAL CG2 . 6997 1 93 . 1 1 8 8 VAL N N 15 127.25 0.30 . 1 . . . . 8 VAL N . 6997 1 94 . 1 1 9 9 LYS H H 1 8.56 0.03 . 1 . . . . 9 LYS H . 6997 1 95 . 1 1 9 9 LYS HA H 1 4.90 0.03 . 1 . . . . 9 LYS HA . 6997 1 96 . 1 1 9 9 LYS HB2 H 1 1.54 0.03 . 1 . . . . 9 LYS HB2 . 6997 1 97 . 1 1 9 9 LYS HB3 H 1 1.84 0.03 . 1 . . . . 9 LYS HB3 . 6997 1 98 . 1 1 9 9 LYS HG2 H 1 1.00 0.03 . 1 . . . . 9 LYS HG2 . 6997 1 99 . 1 1 9 9 LYS HG3 H 1 1.18 0.03 . 1 . . . . 9 LYS HG3 . 6997 1 100 . 1 1 9 9 LYS HD3 H 1 1.22 0.03 . 1 . . . . 9 LYS HD3 . 6997 1 101 . 1 1 9 9 LYS HE2 H 1 2.14 0.03 . 1 . . . . 9 LYS HE2 . 6997 1 102 . 1 1 9 9 LYS HE3 H 1 2.28 0.03 . 1 . . . . 9 LYS HE3 . 6997 1 103 . 1 1 9 9 LYS CA C 13 54.62 0.30 . 1 . . . . 9 LYS CA . 6997 1 104 . 1 1 9 9 LYS CB C 13 36.03 0.30 . 1 . . . . 9 LYS CB . 6997 1 105 . 1 1 9 9 LYS CG C 13 24.29 0.30 . 1 . . . . 9 LYS CG . 6997 1 106 . 1 1 9 9 LYS CD C 13 28.98 0.30 . 1 . . . . 9 LYS CD . 6997 1 107 . 1 1 9 9 LYS CE C 13 41.06 0.30 . 1 . . . . 9 LYS CE . 6997 1 108 . 1 1 9 9 LYS N N 15 122.56 0.30 . 1 . . . . 9 LYS N . 6997 1 109 . 1 1 10 10 LYS H H 1 8.35 0.03 . 1 . . . . 10 LYS H . 6997 1 110 . 1 1 10 10 LYS HA H 1 3.99 0.03 . 1 . . . . 10 LYS HA . 6997 1 111 . 1 1 10 10 LYS HB3 H 1 1.65 0.03 . 1 . . . . 10 LYS HB3 . 6997 1 112 . 1 1 10 10 LYS HG3 H 1 1.36 0.03 . 1 . . . . 10 LYS HG3 . 6997 1 113 . 1 1 10 10 LYS HD3 H 1 1.80 0.03 . 1 . . . . 10 LYS HD3 . 6997 1 114 . 1 1 10 10 LYS HE3 H 1 2.91 0.03 . 1 . . . . 10 LYS HE3 . 6997 1 115 . 1 1 10 10 LYS CA C 13 57.82 0.30 . 1 . . . . 10 LYS CA . 6997 1 116 . 1 1 10 10 LYS CB C 13 32.18 0.30 . 1 . . . . 10 LYS CB . 6997 1 117 . 1 1 10 10 LYS CG C 13 25.03 0.30 . 1 . . . . 10 LYS CG . 6997 1 118 . 1 1 10 10 LYS N N 15 121.17 0.30 . 1 . . . . 10 LYS N . 6997 1 119 . 1 1 11 11 SER H H 1 8.49 0.03 . 1 . . . . 11 SER H . 6997 1 120 . 1 1 11 11 SER HA H 1 5.53 0.03 . 1 . . . . 11 SER HA . 6997 1 121 . 1 1 11 11 SER HB2 H 1 3.34 0.03 . 1 . . . . 11 SER HB2 . 6997 1 122 . 1 1 11 11 SER HB3 H 1 3.83 0.03 . 1 . . . . 11 SER HB3 . 6997 1 123 . 1 1 11 11 SER CA C 13 53.29 0.30 . 1 . . . . 11 SER CA . 6997 1 124 . 1 1 11 11 SER CB C 13 64.23 0.30 . 1 . . . . 11 SER CB . 6997 1 125 . 1 1 11 11 SER N N 15 115.62 0.30 . 1 . . . . 11 SER N . 6997 1 126 . 1 1 12 12 PRO HA H 1 4.60 0.03 . 1 . . . . 12 PRO HA . 6997 1 127 . 1 1 12 12 PRO HB2 H 1 2.50 0.03 . 1 . . . . 12 PRO HB2 . 6997 1 128 . 1 1 12 12 PRO HB3 H 1 2.13 0.03 . 1 . . . . 12 PRO HB3 . 6997 1 129 . 1 1 12 12 PRO HG2 H 1 2.15 0.03 . 1 . . . . 12 PRO HG2 . 6997 1 130 . 1 1 12 12 PRO HG3 H 1 2.24 0.03 . 1 . . . . 12 PRO HG3 . 6997 1 131 . 1 1 12 12 PRO HD2 H 1 4.06 0.03 . 1 . . . . 12 PRO HD2 . 6997 1 132 . 1 1 12 12 PRO HD3 H 1 4.53 0.03 . 1 . . . . 12 PRO HD3 . 6997 1 133 . 1 1 12 12 PRO CA C 13 64.23 0.30 . 1 . . . . 12 PRO CA . 6997 1 134 . 1 1 12 12 PRO CB C 13 32.09 0.30 . 1 . . . . 12 PRO CB . 6997 1 135 . 1 1 12 12 PRO CG C 13 27.25 0.30 . 1 . . . . 12 PRO CG . 6997 1 136 . 1 1 12 12 PRO CD C 13 53.39 0.30 . 1 . . . . 12 PRO CD . 6997 1 137 . 1 1 13 13 LEU H H 1 9.00 0.03 . 1 . . . . 13 LEU H . 6997 1 138 . 1 1 13 13 LEU HA H 1 4.33 0.03 . 1 . . . . 13 LEU HA . 6997 1 139 . 1 1 13 13 LEU HB2 H 1 1.70 0.03 . 1 . . . . 13 LEU HB2 . 6997 1 140 . 1 1 13 13 LEU HB3 H 1 1.96 0.03 . 1 . . . . 13 LEU HB3 . 6997 1 141 . 1 1 13 13 LEU HD11 H 1 0.94 0.03 . 1 . . . . 13 LEU HD1 . 6997 1 142 . 1 1 13 13 LEU HD12 H 1 0.94 0.03 . 1 . . . . 13 LEU HD1 . 6997 1 143 . 1 1 13 13 LEU HD13 H 1 0.94 0.03 . 1 . . . . 13 LEU HD1 . 6997 1 144 . 1 1 13 13 LEU HD21 H 1 0.85 0.03 . 1 . . . . 13 LEU HD2 . 6997 1 145 . 1 1 13 13 LEU HD22 H 1 0.85 0.03 . 1 . . . . 13 LEU HD2 . 6997 1 146 . 1 1 13 13 LEU HD23 H 1 0.85 0.03 . 1 . . . . 13 LEU HD2 . 6997 1 147 . 1 1 13 13 LEU CA C 13 55.60 0.30 . 1 . . . . 13 LEU CA . 6997 1 148 . 1 1 13 13 LEU CB C 13 41.06 0.30 . 1 . . . . 13 LEU CB . 6997 1 149 . 1 1 13 13 LEU CD1 C 13 22.30 0.30 . 1 . . . . 13 LEU CD1 . 6997 1 150 . 1 1 13 13 LEU CD2 C 13 25.28 0.30 . 1 . . . . 13 LEU CD2 . 6997 1 151 . 1 1 13 13 LEU N N 15 119.44 0.30 . 1 . . . . 13 LEU N . 6997 1 152 . 1 1 14 14 GLY H H 1 7.50 0.03 . 1 . . . . 14 GLY H . 6997 1 153 . 1 1 14 14 GLY HA2 H 1 3.52 0.03 . 1 . . . . 14 GLY HA2 . 6997 1 154 . 1 1 14 14 GLY HA3 H 1 4.54 0.03 . 1 . . . . 14 GLY HA3 . 6997 1 155 . 1 1 14 14 GLY CA C 13 45.01 0.30 . 1 . . . . 14 GLY CA . 6997 1 156 . 1 1 14 14 GLY N N 15 108.98 0.30 . 1 . . . . 14 GLY N . 6997 1 157 . 1 1 15 15 GLY H H 1 8.36 0.03 . 1 . . . . 15 GLY H . 6997 1 158 . 1 1 15 15 GLY HA2 H 1 3.85 0.03 . 1 . . . . 15 GLY HA2 . 6997 1 159 . 1 1 15 15 GLY HA3 H 1 4.20 0.03 . 1 . . . . 15 GLY HA3 . 6997 1 160 . 1 1 15 15 GLY CA C 13 45.99 0.30 . 1 . . . . 15 GLY CA . 6997 1 161 . 1 1 15 15 GLY N N 15 112.67 0.30 . 1 . . . . 15 GLY N . 6997 1 162 . 1 1 16 16 TYR H H 1 8.54 0.03 . 1 . . . . 16 TYR H . 6997 1 163 . 1 1 16 16 TYR HA H 1 4.86 0.03 . 1 . . . . 16 TYR HA . 6997 1 164 . 1 1 16 16 TYR HB2 H 1 2.77 0.03 . 1 . . . . 16 TYR HB2 . 6997 1 165 . 1 1 16 16 TYR HB3 H 1 2.67 0.03 . 1 . . . . 16 TYR HB3 . 6997 1 166 . 1 1 16 16 TYR HD1 H 1 6.97 0.03 . 3 . . . . 16 TYR HD1 . 6997 1 167 . 1 1 16 16 TYR HE1 H 1 6.90 0.03 . 3 . . . . 16 TYR HE1 . 6997 1 168 . 1 1 16 16 TYR CA C 13 58.31 0.30 . 1 . . . . 16 TYR CA . 6997 1 169 . 1 1 16 16 TYR CB C 13 41.06 0.30 . 1 . . . . 16 TYR CB . 6997 1 170 . 1 1 16 16 TYR CD1 C 13 133.08 0.30 . 3 . . . . 16 TYR CD1 . 6997 1 171 . 1 1 16 16 TYR CE1 C 13 118.14 0.30 . 3 . . . . 16 TYR CE1 . 6997 1 172 . 1 1 16 16 TYR N N 15 122.56 0.30 . 1 . . . . 16 TYR N . 6997 1 173 . 1 1 17 17 GLY H H 1 9.07 0.03 . 1 . . . . 17 GLY H . 6997 1 174 . 1 1 17 17 GLY HA2 H 1 3.77 0.03 . 1 . . . . 17 GLY HA2 . 6997 1 175 . 1 1 17 17 GLY HA3 H 1 4.70 0.03 . 1 . . . . 17 GLY HA3 . 6997 1 176 . 1 1 17 17 GLY CA C 13 43.52 0.30 . 1 . . . . 17 GLY CA . 6997 1 177 . 1 1 17 17 GLY N N 15 128.64 0.30 . 1 . . . . 17 GLY N . 6997 1 178 . 1 1 18 18 VAL H H 1 8.76 0.03 . 1 . . . . 18 VAL H . 6997 1 179 . 1 1 18 18 VAL HA H 1 4.25 0.03 . 1 . . . . 18 VAL HA . 6997 1 180 . 1 1 18 18 VAL HB H 1 1.41 0.03 . 1 . . . . 18 VAL HB . 6997 1 181 . 1 1 18 18 VAL HG11 H 1 0.49 0.03 . 1 . . . . 18 VAL HG1 . 6997 1 182 . 1 1 18 18 VAL HG12 H 1 0.49 0.03 . 1 . . . . 18 VAL HG1 . 6997 1 183 . 1 1 18 18 VAL HG13 H 1 0.49 0.03 . 1 . . . . 18 VAL HG1 . 6997 1 184 . 1 1 18 18 VAL HG21 H 1 -0.23 0.03 . 1 . . . . 18 VAL HG2 . 6997 1 185 . 1 1 18 18 VAL HG22 H 1 -0.23 0.03 . 1 . . . . 18 VAL HG2 . 6997 1 186 . 1 1 18 18 VAL HG23 H 1 -0.23 0.03 . 1 . . . . 18 VAL HG2 . 6997 1 187 . 1 1 18 18 VAL CA C 13 61.91 0.30 . 1 . . . . 18 VAL CA . 6997 1 188 . 1 1 18 18 VAL CB C 13 32.92 0.30 . 1 . . . . 18 VAL CB . 6997 1 189 . 1 1 18 18 VAL CG1 C 13 22.32 0.30 . 1 . . . . 18 VAL CG1 . 6997 1 190 . 1 1 18 18 VAL CG2 C 13 20.50 0.30 . 1 . . . . 18 VAL CG2 . 6997 1 191 . 1 1 18 18 VAL N N 15 119.61 0.30 . 1 . . . . 18 VAL N . 6997 1 192 . 1 1 19 19 PHE H H 1 9.40 0.03 . 1 . . . . 19 PHE H . 6997 1 193 . 1 1 19 19 PHE HA H 1 5.14 0.03 . 1 . . . . 19 PHE HA . 6997 1 194 . 1 1 19 19 PHE HB3 H 1 2.56 0.03 . 1 . . . . 19 PHE HB3 . 6997 1 195 . 1 1 19 19 PHE HD1 H 1 7.31 0.03 . 3 . . . . 19 PHE HD1 . 6997 1 196 . 1 1 19 19 PHE CA C 13 56.00 0.30 . 1 . . . . 19 PHE CA . 6997 1 197 . 1 1 19 19 PHE CB C 13 41.79 0.30 . 1 . . . . 19 PHE CB . 6997 1 198 . 1 1 19 19 PHE CD1 C 13 132.37 0.30 . 3 . . . . 19 PHE CD1 . 6997 1 199 . 1 1 19 19 PHE N N 15 124.64 0.30 . 1 . . . . 19 PHE N . 6997 1 200 . 1 1 20 20 ALA H H 1 8.80 0.03 . 1 . . . . 20 ALA H . 6997 1 201 . 1 1 20 20 ALA HA H 1 4.70 0.03 . 1 . . . . 20 ALA HA . 6997 1 202 . 1 1 20 20 ALA HB1 H 1 2.13 0.03 . 1 . . . . 20 ALA HB . 6997 1 203 . 1 1 20 20 ALA HB2 H 1 2.13 0.03 . 1 . . . . 20 ALA HB . 6997 1 204 . 1 1 20 20 ALA HB3 H 1 2.13 0.03 . 1 . . . . 20 ALA HB . 6997 1 205 . 1 1 20 20 ALA CA C 13 54.05 0.30 . 1 . . . . 20 ALA CA . 6997 1 206 . 1 1 20 20 ALA CB C 13 19.76 0.30 . 1 . . . . 20 ALA CB . 6997 1 207 . 1 1 20 20 ALA N N 15 123.08 0.30 . 1 . . . . 20 ALA N . 6997 1 208 . 1 1 21 21 ARG H H 1 9.65 0.03 . 1 . . . . 21 ARG H . 6997 1 209 . 1 1 21 21 ARG HA H 1 4.49 0.03 . 1 . . . . 21 ARG HA . 6997 1 210 . 1 1 21 21 ARG HB2 H 1 1.50 0.03 . 1 . . . . 21 ARG HB2 . 6997 1 211 . 1 1 21 21 ARG HB3 H 1 1.93 0.03 . 1 . . . . 21 ARG HB3 . 6997 1 212 . 1 1 21 21 ARG HG2 H 1 1.63 0.03 . 1 . . . . 21 ARG HG2 . 6997 1 213 . 1 1 21 21 ARG HG3 H 1 1.76 0.03 . 1 . . . . 21 ARG HG3 . 6997 1 214 . 1 1 21 21 ARG HD2 H 1 3.23 0.03 . 1 . . . . 21 ARG HD2 . 6997 1 215 . 1 1 21 21 ARG HD3 H 1 3.38 0.03 . 1 . . . . 21 ARG HD3 . 6997 1 216 . 1 1 21 21 ARG CA C 13 56.25 0.30 . 1 . . . . 21 ARG CA . 6997 1 217 . 1 1 21 21 ARG CB C 13 32.43 0.30 . 1 . . . . 21 ARG CB . 6997 1 218 . 1 1 21 21 ARG CG C 13 27.01 0.30 . 1 . . . . 21 ARG CG . 6997 1 219 . 1 1 21 21 ARG CD C 13 44.26 0.30 . 1 . . . . 21 ARG CD . 6997 1 220 . 1 1 21 21 ARG N N 15 125.51 0.30 . 1 . . . . 21 ARG N . 6997 1 221 . 1 1 22 22 LYS H H 1 7.68 0.03 . 1 . . . . 22 LYS H . 6997 1 222 . 1 1 22 22 LYS HA H 1 4.59 0.03 . 1 . . . . 22 LYS HA . 6997 1 223 . 1 1 22 22 LYS HB2 H 1 1.69 0.03 . 1 . . . . 22 LYS HB2 . 6997 1 224 . 1 1 22 22 LYS HB3 H 1 1.79 0.03 . 1 . . . . 22 LYS HB3 . 6997 1 225 . 1 1 22 22 LYS HE3 H 1 3.20 0.03 . 1 . . . . 22 LYS HE3 . 6997 1 226 . 1 1 22 22 LYS CA C 13 53.38 0.30 . 1 . . . . 22 LYS CA . 6997 1 227 . 1 1 22 22 LYS CB C 13 34.89 0.30 . 1 . . . . 22 LYS CB . 6997 1 228 . 1 1 22 22 LYS N N 15 116.83 0.30 . 1 . . . . 22 LYS N . 6997 1 229 . 1 1 23 23 SER H H 1 8.11 0.03 . 1 . . . . 23 SER H . 6997 1 230 . 1 1 23 23 SER HA H 1 4.93 0.03 . 1 . . . . 23 SER HA . 6997 1 231 . 1 1 23 23 SER HB2 H 1 4.08 0.03 . 1 . . . . 23 SER HB2 . 6997 1 232 . 1 1 23 23 SER HB3 H 1 4.04 0.03 . 1 . . . . 23 SER HB3 . 6997 1 233 . 1 1 23 23 SER CA C 13 57.82 0.30 . 1 . . . . 23 SER CA . 6997 1 234 . 1 1 23 23 SER CB C 13 63.98 0.30 . 1 . . . . 23 SER CB . 6997 1 235 . 1 1 23 23 SER N N 15 112.00 0.30 . 1 . . . . 23 SER N . 6997 1 236 . 1 1 24 24 PHE H H 1 9.46 0.03 . 1 . . . . 24 PHE H . 6997 1 237 . 1 1 24 24 PHE HA H 1 5.06 0.03 . 1 . . . . 24 PHE HA . 6997 1 238 . 1 1 24 24 PHE HB2 H 1 2.93 0.03 . 1 . . . . 24 PHE HB2 . 6997 1 239 . 1 1 24 24 PHE HB3 H 1 3.28 0.03 . 1 . . . . 24 PHE HB3 . 6997 1 240 . 1 1 24 24 PHE HD1 H 1 7.25 0.03 . 3 . . . . 24 PHE HD1 . 6997 1 241 . 1 1 24 24 PHE HE1 H 1 7.49 0.03 . 3 . . . . 24 PHE HE1 . 6997 1 242 . 1 1 24 24 PHE HZ H 1 7.36 0.03 . 1 . . . . 24 PHE HZ . 6997 1 243 . 1 1 24 24 PHE CA C 13 57.33 0.30 . 1 . . . . 24 PHE CA . 6997 1 244 . 1 1 24 24 PHE CB C 13 43.77 0.30 . 1 . . . . 24 PHE CB . 6997 1 245 . 1 1 24 24 PHE CD1 C 13 132.58 0.30 . 3 . . . . 24 PHE CD1 . 6997 1 246 . 1 1 24 24 PHE CE1 C 13 131.72 0.30 . 3 . . . . 24 PHE CE1 . 6997 1 247 . 1 1 24 24 PHE CZ C 13 128.92 0.30 . 1 . . . . 24 PHE CZ . 6997 1 248 . 1 1 24 24 PHE N N 15 121.17 0.30 . 1 . . . . 24 PHE N . 6997 1 249 . 1 1 25 25 GLU H H 1 9.18 0.03 . 1 . . . . 25 GLU H . 6997 1 250 . 1 1 25 25 GLU HA H 1 4.58 0.03 . 1 . . . . 25 GLU HA . 6997 1 251 . 1 1 25 25 GLU HB2 H 1 2.00 0.03 . 1 . . . . 25 GLU HB2 . 6997 1 252 . 1 1 25 25 GLU HB3 H 1 2.31 0.03 . 1 . . . . 25 GLU HB3 . 6997 1 253 . 1 1 25 25 GLU HG2 H 1 2.43 0.03 . 1 . . . . 25 GLU HG2 . 6997 1 254 . 1 1 25 25 GLU HG3 H 1 2.52 0.03 . 1 . . . . 25 GLU HG3 . 6997 1 255 . 1 1 25 25 GLU CA C 13 54.37 0.30 . 1 . . . . 25 GLU CA . 6997 1 256 . 1 1 25 25 GLU CB C 13 31.23 0.30 . 1 . . . . 25 GLU CB . 6997 1 257 . 1 1 25 25 GLU CG C 13 36.37 0.30 . 1 . . . . 25 GLU CG . 6997 1 258 . 1 1 25 25 GLU N N 15 122.39 0.30 . 1 . . . . 25 GLU N . 6997 1 259 . 1 1 26 26 LYS H H 1 8.93 0.03 . 1 . . . . 26 LYS H . 6997 1 260 . 1 1 26 26 LYS HA H 1 3.63 0.03 . 1 . . . . 26 LYS HA . 6997 1 261 . 1 1 26 26 LYS HB2 H 1 1.47 0.03 . 1 . . . . 26 LYS HB2 . 6997 1 262 . 1 1 26 26 LYS HB3 H 1 1.80 0.03 . 1 . . . . 26 LYS HB3 . 6997 1 263 . 1 1 26 26 LYS HG2 H 1 1.06 0.03 . 1 . . . . 26 LYS HG2 . 6997 1 264 . 1 1 26 26 LYS HG3 H 1 1.24 0.03 . 1 . . . . 26 LYS HG3 . 6997 1 265 . 1 1 26 26 LYS HD3 H 1 1.75 0.03 . 1 . . . . 26 LYS HD3 . 6997 1 266 . 1 1 26 26 LYS HE3 H 1 3.07 0.03 . 1 . . . . 26 LYS HE3 . 6997 1 267 . 1 1 26 26 LYS CA C 13 58.46 0.30 . 1 . . . . 26 LYS CA . 6997 1 268 . 1 1 26 26 LYS CB C 13 32.92 0.30 . 1 . . . . 26 LYS CB . 6997 1 269 . 1 1 26 26 LYS CG C 13 25.03 0.30 . 1 . . . . 26 LYS CG . 6997 1 270 . 1 1 26 26 LYS CD C 13 29.72 0.30 . 1 . . . . 26 LYS CD . 6997 1 271 . 1 1 26 26 LYS CE C 13 41.55 0.30 . 1 . . . . 26 LYS CE . 6997 1 272 . 1 1 26 26 LYS N N 15 122.39 0.30 . 1 . . . . 26 LYS N . 6997 1 273 . 1 1 27 27 GLY H H 1 7.92 0.03 . 1 . . . . 27 GLY H . 6997 1 274 . 1 1 27 27 GLY HA2 H 1 3.85 0.03 . 1 . . . . 27 GLY HA2 . 6997 1 275 . 1 1 27 27 GLY HA3 H 1 4.26 0.03 . 1 . . . . 27 GLY HA3 . 6997 1 276 . 1 1 27 27 GLY CA C 13 45.00 0.30 . 1 . . . . 27 GLY CA . 6997 1 277 . 1 1 27 27 GLY N N 15 117.00 0.30 . 1 . . . . 27 GLY N . 6997 1 278 . 1 1 28 28 GLU H H 1 7.66 0.03 . 1 . . . . 28 GLU H . 6997 1 279 . 1 1 28 28 GLU HA H 1 4.49 0.03 . 1 . . . . 28 GLU HA . 6997 1 280 . 1 1 28 28 GLU HB3 H 1 2.27 0.03 . 1 . . . . 28 GLU HB3 . 6997 1 281 . 1 1 28 28 GLU HG2 H 1 2.60 0.03 . 1 . . . . 28 GLU HG2 . 6997 1 282 . 1 1 28 28 GLU HG3 H 1 2.51 0.03 . 1 . . . . 28 GLU HG3 . 6997 1 283 . 1 1 28 28 GLU CA C 13 57.10 0.30 . 1 . . . . 28 GLU CA . 6997 1 284 . 1 1 28 28 GLU CB C 13 32.58 0.30 . 1 . . . . 28 GLU CB . 6997 1 285 . 1 1 28 28 GLU CG C 13 37.61 0.30 . 1 . . . . 28 GLU CG . 6997 1 286 . 1 1 28 28 GLU N N 15 121.00 0.30 . 1 . . . . 28 GLU N . 6997 1 287 . 1 1 29 29 LEU H H 1 8.77 0.03 . 1 . . . . 29 LEU H . 6997 1 288 . 1 1 29 29 LEU HA H 1 4.13 0.03 . 1 . . . . 29 LEU HA . 6997 1 289 . 1 1 29 29 LEU HB2 H 1 1.51 0.03 . 1 . . . . 29 LEU HB2 . 6997 1 290 . 1 1 29 29 LEU HB3 H 1 1.98 0.03 . 1 . . . . 29 LEU HB3 . 6997 1 291 . 1 1 29 29 LEU HG H 1 1.20 0.03 . 1 . . . . 29 LEU HG . 6997 1 292 . 1 1 29 29 LEU HD11 H 1 0.39 0.03 . 1 . . . . 29 LEU HD1 . 6997 1 293 . 1 1 29 29 LEU HD12 H 1 0.39 0.03 . 1 . . . . 29 LEU HD1 . 6997 1 294 . 1 1 29 29 LEU HD13 H 1 0.39 0.03 . 1 . . . . 29 LEU HD1 . 6997 1 295 . 1 1 29 29 LEU HD21 H 1 0.92 0.03 . 1 . . . . 29 LEU HD2 . 6997 1 296 . 1 1 29 29 LEU HD22 H 1 0.92 0.03 . 1 . . . . 29 LEU HD2 . 6997 1 297 . 1 1 29 29 LEU HD23 H 1 0.92 0.03 . 1 . . . . 29 LEU HD2 . 6997 1 298 . 1 1 29 29 LEU CA C 13 55.75 0.30 . 1 . . . . 29 LEU CA . 6997 1 299 . 1 1 29 29 LEU CB C 13 42.20 0.30 . 1 . . . . 29 LEU CB . 6997 1 300 . 1 1 29 29 LEU CG C 13 27.01 0.30 . 1 . . . . 29 LEU CG . 6997 1 301 . 1 1 29 29 LEU CD1 C 13 23.06 0.30 . 1 . . . . 29 LEU CD1 . 6997 1 302 . 1 1 29 29 LEU CD2 C 13 26.31 0.30 . 1 . . . . 29 LEU CD2 . 6997 1 303 . 1 1 29 29 LEU N N 15 125.34 0.30 . 1 . . . . 29 LEU N . 6997 1 304 . 1 1 30 30 VAL H H 1 9.25 0.03 . 1 . . . . 30 VAL H . 6997 1 305 . 1 1 30 30 VAL HA H 1 3.99 0.03 . 1 . . . . 30 VAL HA . 6997 1 306 . 1 1 30 30 VAL HB H 1 1.48 0.03 . 1 . . . . 30 VAL HB . 6997 1 307 . 1 1 30 30 VAL HG11 H 1 0.81 0.03 . 1 . . . . 30 VAL HG1 . 6997 1 308 . 1 1 30 30 VAL HG12 H 1 0.81 0.03 . 1 . . . . 30 VAL HG1 . 6997 1 309 . 1 1 30 30 VAL HG13 H 1 0.81 0.03 . 1 . . . . 30 VAL HG1 . 6997 1 310 . 1 1 30 30 VAL HG21 H 1 0.43 0.03 . 1 . . . . 30 VAL HG2 . 6997 1 311 . 1 1 30 30 VAL HG22 H 1 0.43 0.03 . 1 . . . . 30 VAL HG2 . 6997 1 312 . 1 1 30 30 VAL HG23 H 1 0.43 0.03 . 1 . . . . 30 VAL HG2 . 6997 1 313 . 1 1 30 30 VAL CA C 13 63.94 0.30 . 1 . . . . 30 VAL CA . 6997 1 314 . 1 1 30 30 VAL CB C 13 33.57 0.30 . 1 . . . . 30 VAL CB . 6997 1 315 . 1 1 30 30 VAL CG1 C 13 21.83 0.30 . 1 . . . . 30 VAL CG1 . 6997 1 316 . 1 1 30 30 VAL CG2 C 13 21.83 0.30 . 1 . . . . 30 VAL CG2 . 6997 1 317 . 1 1 30 30 VAL N N 15 128.12 0.30 . 1 . . . . 30 VAL N . 6997 1 318 . 1 1 31 31 GLU H H 1 7.00 0.03 . 1 . . . . 31 GLU H . 6997 1 319 . 1 1 31 31 GLU HA H 1 5.09 0.03 . 1 . . . . 31 GLU HA . 6997 1 320 . 1 1 31 31 GLU HB3 H 1 2.21 0.03 . 1 . . . . 31 GLU HB3 . 6997 1 321 . 1 1 31 31 GLU HG3 H 1 2.34 0.03 . 1 . . . . 31 GLU HG3 . 6997 1 322 . 1 1 31 31 GLU CA C 13 54.62 0.30 . 1 . . . . 31 GLU CA . 6997 1 323 . 1 1 31 31 GLU N N 15 117.70 0.30 . 1 . . . . 31 GLU N . 6997 1 324 . 1 1 32 32 GLU H H 1 7.80 0.03 . 1 . . . . 32 GLU H . 6997 1 325 . 1 1 32 32 GLU HA H 1 5.33 0.03 . 1 . . . . 32 GLU HA . 6997 1 326 . 1 1 32 32 GLU HB3 H 1 2.02 0.03 . 1 . . . . 32 GLU HB3 . 6997 1 327 . 1 1 32 32 GLU HG3 H 1 2.17 0.03 . 1 . . . . 32 GLU HG3 . 6997 1 328 . 1 1 32 32 GLU CA C 13 54.86 0.30 . 1 . . . . 32 GLU CA . 6997 1 329 . 1 1 32 32 GLU N N 15 127.28 0.30 . 1 . . . . 32 GLU N . 6997 1 330 . 1 1 33 33 CYS H H 1 9.40 0.03 . 1 . . . . 33 CYS H . 6997 1 331 . 1 1 33 33 CYS HA H 1 4.98 0.03 . 1 . . . . 33 CYS HA . 6997 1 332 . 1 1 33 33 CYS HB2 H 1 2.65 0.03 . 1 . . . . 33 CYS HB2 . 6997 1 333 . 1 1 33 33 CYS HB3 H 1 3.22 0.03 . 1 . . . . 33 CYS HB3 . 6997 1 334 . 1 1 33 33 CYS CA C 13 54.54 0.30 . 1 . . . . 33 CYS CA . 6997 1 335 . 1 1 33 33 CYS CB C 13 32.63 0.30 . 1 . . . . 33 CYS CB . 6997 1 336 . 1 1 33 33 CYS N N 15 122.39 0.30 . 1 . . . . 33 CYS N . 6997 1 337 . 1 1 34 34 LEU H H 1 7.99 0.03 . 1 . . . . 34 LEU H . 6997 1 338 . 1 1 34 34 LEU HA H 1 4.55 0.03 . 1 . . . . 34 LEU HA . 6997 1 339 . 1 1 34 34 LEU HB2 H 1 1.38 0.03 . 1 . . . . 34 LEU HB2 . 6997 1 340 . 1 1 34 34 LEU HB3 H 1 1.47 0.03 . 1 . . . . 34 LEU HB3 . 6997 1 341 . 1 1 34 34 LEU HG H 1 1.47 0.03 . 1 . . . . 34 LEU HG . 6997 1 342 . 1 1 34 34 LEU HD11 H 1 0.52 0.03 . 1 . . . . 34 LEU HD1 . 6997 1 343 . 1 1 34 34 LEU HD12 H 1 0.52 0.03 . 1 . . . . 34 LEU HD1 . 6997 1 344 . 1 1 34 34 LEU HD13 H 1 0.52 0.03 . 1 . . . . 34 LEU HD1 . 6997 1 345 . 1 1 34 34 LEU HD21 H 1 0.39 0.03 . 1 . . . . 34 LEU HD2 . 6997 1 346 . 1 1 34 34 LEU HD22 H 1 0.39 0.03 . 1 . . . . 34 LEU HD2 . 6997 1 347 . 1 1 34 34 LEU HD23 H 1 0.39 0.03 . 1 . . . . 34 LEU HD2 . 6997 1 348 . 1 1 34 34 LEU CA C 13 54.86 0.30 . 1 . . . . 34 LEU CA . 6997 1 349 . 1 1 34 34 LEU CB C 13 44.24 0.30 . 1 . . . . 34 LEU CB . 6997 1 350 . 1 1 34 34 LEU CG C 13 26.76 0.30 . 1 . . . . 34 LEU CG . 6997 1 351 . 1 1 34 34 LEU CD1 C 13 23.31 0.30 . 1 . . . . 34 LEU CD1 . 6997 1 352 . 1 1 34 34 LEU CD2 C 13 24.96 0.30 . 1 . . . . 34 LEU CD2 . 6997 1 353 . 1 1 34 34 LEU N N 15 121.69 0.30 . 1 . . . . 34 LEU N . 6997 1 354 . 1 1 35 35 CYS H H 1 7.64 0.03 . 1 . . . . 35 CYS H . 6997 1 355 . 1 1 35 35 CYS HA H 1 5.39 0.03 . 1 . . . . 35 CYS HA . 6997 1 356 . 1 1 35 35 CYS HB2 H 1 2.46 0.03 . 1 . . . . 35 CYS HB2 . 6997 1 357 . 1 1 35 35 CYS HB3 H 1 3.27 0.03 . 1 . . . . 35 CYS HB3 . 6997 1 358 . 1 1 35 35 CYS CA C 13 55.35 0.30 . 1 . . . . 35 CYS CA . 6997 1 359 . 1 1 35 35 CYS CB C 13 31.35 0.30 . 1 . . . . 35 CYS CB . 6997 1 360 . 1 1 35 35 CYS N N 15 115.96 0.30 . 1 . . . . 35 CYS N . 6997 1 361 . 1 1 36 36 ILE H H 1 8.75 0.03 . 1 . . . . 36 ILE H . 6997 1 362 . 1 1 36 36 ILE HA H 1 4.39 0.03 . 1 . . . . 36 ILE HA . 6997 1 363 . 1 1 36 36 ILE HB H 1 1.78 0.03 . 1 . . . . 36 ILE HB . 6997 1 364 . 1 1 36 36 ILE HG12 H 1 1.03 0.03 . 1 . . . . 36 ILE HG12 . 6997 1 365 . 1 1 36 36 ILE HG13 H 1 1.31 0.03 . 1 . . . . 36 ILE HG13 . 6997 1 366 . 1 1 36 36 ILE HG21 H 1 0.94 0.03 . 1 . . . . 36 ILE HG2 . 6997 1 367 . 1 1 36 36 ILE HG22 H 1 0.94 0.03 . 1 . . . . 36 ILE HG2 . 6997 1 368 . 1 1 36 36 ILE HG23 H 1 0.94 0.03 . 1 . . . . 36 ILE HG2 . 6997 1 369 . 1 1 36 36 ILE HD11 H 1 0.31 0.03 . 1 . . . . 36 ILE HD1 . 6997 1 370 . 1 1 36 36 ILE HD12 H 1 0.31 0.03 . 1 . . . . 36 ILE HD1 . 6997 1 371 . 1 1 36 36 ILE HD13 H 1 0.31 0.03 . 1 . . . . 36 ILE HD1 . 6997 1 372 . 1 1 36 36 ILE CA C 13 60.93 0.30 . 1 . . . . 36 ILE CA . 6997 1 373 . 1 1 36 36 ILE CB C 13 39.09 0.30 . 1 . . . . 36 ILE CB . 6997 1 374 . 1 1 36 36 ILE CG1 C 13 27.05 0.30 . 1 . . . . 36 ILE CG1 . 6997 1 375 . 1 1 36 36 ILE CG2 C 13 17.39 0.30 . 1 . . . . 36 ILE CG2 . 6997 1 376 . 1 1 36 36 ILE CD1 C 13 12.95 0.30 . 1 . . . . 36 ILE CD1 . 6997 1 377 . 1 1 36 36 ILE N N 15 122.56 0.30 . 1 . . . . 36 ILE N . 6997 1 378 . 1 1 37 37 VAL H H 1 8.54 0.03 . 1 . . . . 37 VAL H . 6997 1 379 . 1 1 37 37 VAL HA H 1 5.30 0.03 . 1 . . . . 37 VAL HA . 6997 1 380 . 1 1 37 37 VAL HB H 1 2.08 0.03 . 1 . . . . 37 VAL HB . 6997 1 381 . 1 1 37 37 VAL HG11 H 1 1.10 0.03 . 1 . . . . 37 VAL HG1 . 6997 1 382 . 1 1 37 37 VAL HG12 H 1 1.10 0.03 . 1 . . . . 37 VAL HG1 . 6997 1 383 . 1 1 37 37 VAL HG13 H 1 1.10 0.03 . 1 . . . . 37 VAL HG1 . 6997 1 384 . 1 1 37 37 VAL HG21 H 1 0.97 0.03 . 1 . . . . 37 VAL HG2 . 6997 1 385 . 1 1 37 37 VAL HG22 H 1 0.97 0.03 . 1 . . . . 37 VAL HG2 . 6997 1 386 . 1 1 37 37 VAL HG23 H 1 0.97 0.03 . 1 . . . . 37 VAL HG2 . 6997 1 387 . 1 1 37 37 VAL CA C 13 61.42 0.30 . 1 . . . . 37 VAL CA . 6997 1 388 . 1 1 37 37 VAL CB C 13 33.88 0.30 . 1 . . . . 37 VAL CB . 6997 1 389 . 1 1 37 37 VAL CG1 C 13 21.34 0.30 . 1 . . . . 37 VAL CG1 . 6997 1 390 . 1 1 37 37 VAL CG2 C 13 22.07 0.30 . 1 . . . . 37 VAL CG2 . 6997 1 391 . 1 1 37 37 VAL N N 15 127.77 0.30 . 1 . . . . 37 VAL N . 6997 1 392 . 1 1 38 38 ARG H H 1 9.32 0.03 . 1 . . . . 38 ARG H . 6997 1 393 . 1 1 38 38 ARG HA H 1 4.99 0.03 . 1 . . . . 38 ARG HA . 6997 1 394 . 1 1 38 38 ARG HB2 H 1 1.56 0.03 . 1 . . . . 38 ARG HB2 . 6997 1 395 . 1 1 38 38 ARG HB3 H 1 2.09 0.03 . 1 . . . . 38 ARG HB3 . 6997 1 396 . 1 1 38 38 ARG HG2 H 1 1.24 0.03 . 1 . . . . 38 ARG HG2 . 6997 1 397 . 1 1 38 38 ARG HG3 H 1 1.43 0.03 . 1 . . . . 38 ARG HG3 . 6997 1 398 . 1 1 38 38 ARG HD2 H 1 3.30 0.03 . 1 . . . . 38 ARG HD2 . 6997 1 399 . 1 1 38 38 ARG HD3 H 1 3.57 0.03 . 1 . . . . 38 ARG HD3 . 6997 1 400 . 1 1 38 38 ARG CA C 13 53.38 0.30 . 1 . . . . 38 ARG CA . 6997 1 401 . 1 1 38 38 ARG CB C 13 34.35 0.30 . 1 . . . . 38 ARG CB . 6997 1 402 . 1 1 38 38 ARG CG C 13 27.75 0.30 . 1 . . . . 38 ARG CG . 6997 1 403 . 1 1 38 38 ARG CD C 13 42.69 0.30 . 1 . . . . 38 ARG CD . 6997 1 404 . 1 1 38 38 ARG N N 15 126.55 0.30 . 1 . . . . 38 ARG N . 6997 1 405 . 1 1 39 39 HIS H H 1 9.08 0.03 . 1 . . . . 39 HIS H . 6997 1 406 . 1 1 39 39 HIS HA H 1 4.92 0.03 . 1 . . . . 39 HIS HA . 6997 1 407 . 1 1 39 39 HIS HB2 H 1 3.15 0.03 . 1 . . . . 39 HIS HB2 . 6997 1 408 . 1 1 39 39 HIS HB3 H 1 3.25 0.03 . 1 . . . . 39 HIS HB3 . 6997 1 409 . 1 1 39 39 HIS HD2 H 1 7.26 0.03 . 1 . . . . 39 HIS HD2 . 6997 1 410 . 1 1 39 39 HIS CA C 13 58.81 0.30 . 1 . . . . 39 HIS CA . 6997 1 411 . 1 1 39 39 HIS CB C 13 31.20 0.30 . 1 . . . . 39 HIS CB . 6997 1 412 . 1 1 39 39 HIS CD2 C 13 118.78 0.30 . 1 . . . . 39 HIS CD2 . 6997 1 413 . 1 1 39 39 HIS N N 15 124.64 0.30 . 1 . . . . 39 HIS N . 6997 1 414 . 1 1 40 40 ASN H H 1 8.31 0.03 . 1 . . . . 40 ASN H . 6997 1 415 . 1 1 40 40 ASN HA H 1 4.68 0.03 . 1 . . . . 40 ASN HA . 6997 1 416 . 1 1 40 40 ASN HB2 H 1 2.67 0.03 . 1 . . . . 40 ASN HB2 . 6997 1 417 . 1 1 40 40 ASN HB3 H 1 2.87 0.03 . 1 . . . . 40 ASN HB3 . 6997 1 418 . 1 1 40 40 ASN CA C 13 56.90 0.30 . 1 . . . . 40 ASN CA . 6997 1 419 . 1 1 40 40 ASN CB C 13 38.34 0.30 . 1 . . . . 40 ASN CB . 6997 1 420 . 1 1 40 40 ASN N N 15 123.78 0.30 . 1 . . . . 40 ASN N . 6997 1 421 . 1 1 41 41 ASP H H 1 10.65 0.03 . 1 . . . . 41 ASP H . 6997 1 422 . 1 1 41 41 ASP HA H 1 4.64 0.03 . 1 . . . . 41 ASP HA . 6997 1 423 . 1 1 41 41 ASP HB3 H 1 2.84 0.03 . 1 . . . . 41 ASP HB3 . 6997 1 424 . 1 1 41 41 ASP N N 15 120.65 0.30 . 1 . . . . 41 ASP N . 6997 1 425 . 1 1 42 42 ASP H H 1 8.38 0.03 . 1 . . . . 42 ASP H . 6997 1 426 . 1 1 42 42 ASP HA H 1 4.64 0.03 . 1 . . . . 42 ASP HA . 6997 1 427 . 1 1 42 42 ASP HB2 H 1 2.38 0.03 . 1 . . . . 42 ASP HB2 . 6997 1 428 . 1 1 42 42 ASP HB3 H 1 2.48 0.03 . 1 . . . . 42 ASP HB3 . 6997 1 429 . 1 1 42 42 ASP CA C 13 55.35 0.30 . 1 . . . . 42 ASP CA . 6997 1 430 . 1 1 42 42 ASP CB C 13 40.47 0.30 . 1 . . . . 42 ASP CB . 6997 1 431 . 1 1 42 42 ASP N N 15 118.92 0.30 . 1 . . . . 42 ASP N . 6997 1 432 . 1 1 43 43 TRP H H 1 7.37 0.03 . 1 . . . . 43 TRP H . 6997 1 433 . 1 1 43 43 TRP HA H 1 5.01 0.03 . 1 . . . . 43 TRP HA . 6997 1 434 . 1 1 43 43 TRP HB2 H 1 3.15 0.03 . 1 . . . . 43 TRP HB2 . 6997 1 435 . 1 1 43 43 TRP HB3 H 1 3.52 0.03 . 1 . . . . 43 TRP HB3 . 6997 1 436 . 1 1 43 43 TRP HD1 H 1 7.56 0.03 . 1 . . . . 43 TRP HD1 . 6997 1 437 . 1 1 43 43 TRP HE3 H 1 8.29 0.03 . 1 . . . . 43 TRP HE3 . 6997 1 438 . 1 1 43 43 TRP HZ2 H 1 7.49 0.03 . 1 . . . . 43 TRP HZ2 . 6997 1 439 . 1 1 43 43 TRP HZ3 H 1 7.02 0.03 . 1 . . . . 43 TRP HZ3 . 6997 1 440 . 1 1 43 43 TRP HH2 H 1 6.93 0.03 . 1 . . . . 43 TRP HH2 . 6997 1 441 . 1 1 43 43 TRP CA C 13 56.55 0.30 . 1 . . . . 43 TRP CA . 6997 1 442 . 1 1 43 43 TRP CB C 13 30.46 0.30 . 1 . . . . 43 TRP CB . 6997 1 443 . 1 1 43 43 TRP CD1 C 13 128.06 0.30 . 1 . . . . 43 TRP CD1 . 6997 1 444 . 1 1 43 43 TRP CE3 C 13 123.31 0.30 . 1 . . . . 43 TRP CE3 . 6997 1 445 . 1 1 43 43 TRP CZ2 C 13 113.82 0.30 . 1 . . . . 43 TRP CZ2 . 6997 1 446 . 1 1 43 43 TRP CZ3 C 13 121.59 0.30 . 1 . . . . 43 TRP CZ3 . 6997 1 447 . 1 1 43 43 TRP CH2 C 13 124.18 0.30 . 1 . . . . 43 TRP CH2 . 6997 1 448 . 1 1 43 43 TRP N N 15 121.00 0.30 . 1 . . . . 43 TRP N . 6997 1 449 . 1 1 44 44 GLY H H 1 9.86 0.03 . 1 . . . . 44 GLY H . 6997 1 450 . 1 1 44 44 GLY HA2 H 1 4.63 0.03 . 1 . . . . 44 GLY HA2 . 6997 1 451 . 1 1 44 44 GLY HA3 H 1 4.09 0.03 . 1 . . . . 44 GLY HA3 . 6997 1 452 . 1 1 44 44 GLY CA C 13 43.77 0.30 . 1 . . . . 44 GLY CA . 6997 1 453 . 1 1 44 44 GLY N N 15 114.58 0.30 . 1 . . . . 44 GLY N . 6997 1 454 . 1 1 45 45 THR H H 1 8.22 0.03 . 1 . . . . 45 THR H . 6997 1 455 . 1 1 45 45 THR HA H 1 4.34 0.03 . 1 . . . . 45 THR HA . 6997 1 456 . 1 1 45 45 THR HB H 1 4.33 0.03 . 1 . . . . 45 THR HB . 6997 1 457 . 1 1 45 45 THR HG21 H 1 1.30 0.03 . 1 . . . . 45 THR HG2 . 6997 1 458 . 1 1 45 45 THR HG22 H 1 1.30 0.03 . 1 . . . . 45 THR HG2 . 6997 1 459 . 1 1 45 45 THR HG23 H 1 1.30 0.03 . 1 . . . . 45 THR HG2 . 6997 1 460 . 1 1 45 45 THR CA C 13 63.00 0.30 . 1 . . . . 45 THR CA . 6997 1 461 . 1 1 45 45 THR CB C 13 69.41 0.30 . 1 . . . . 45 THR CB . 6997 1 462 . 1 1 45 45 THR CG2 C 13 22.07 0.30 . 1 . . . . 45 THR CG2 . 6997 1 463 . 1 1 45 45 THR N N 15 113.77 0.30 . 1 . . . . 45 THR N . 6997 1 464 . 1 1 46 46 ALA H H 1 8.01 0.03 . 1 . . . . 46 ALA H . 6997 1 465 . 1 1 46 46 ALA HA H 1 3.56 0.03 . 1 . . . . 46 ALA HA . 6997 1 466 . 1 1 46 46 ALA HB1 H 1 0.04 0.03 . 1 . . . . 46 ALA HB . 6997 1 467 . 1 1 46 46 ALA HB2 H 1 0.04 0.03 . 1 . . . . 46 ALA HB . 6997 1 468 . 1 1 46 46 ALA HB3 H 1 0.04 0.03 . 1 . . . . 46 ALA HB . 6997 1 469 . 1 1 46 46 ALA CA C 13 55.50 0.30 . 1 . . . . 46 ALA CA . 6997 1 470 . 1 1 46 46 ALA CB C 13 18.18 0.30 . 1 . . . . 46 ALA CB . 6997 1 471 . 1 1 46 46 ALA N N 15 124.47 0.30 . 1 . . . . 46 ALA N . 6997 1 472 . 1 1 47 47 LEU H H 1 8.91 0.03 . 1 . . . . 47 LEU H . 6997 1 473 . 1 1 47 47 LEU HA H 1 4.82 0.03 . 1 . . . . 47 LEU HA . 6997 1 474 . 1 1 47 47 LEU HB3 H 1 2.00 0.03 . 1 . . . . 47 LEU HB3 . 6997 1 475 . 1 1 47 47 LEU HG H 1 1.75 0.03 . 1 . . . . 47 LEU HG . 6997 1 476 . 1 1 47 47 LEU HD11 H 1 1.46 0.03 . 1 . . . . 47 LEU HD1 . 6997 1 477 . 1 1 47 47 LEU HD12 H 1 1.46 0.03 . 1 . . . . 47 LEU HD1 . 6997 1 478 . 1 1 47 47 LEU HD13 H 1 1.46 0.03 . 1 . . . . 47 LEU HD1 . 6997 1 479 . 1 1 47 47 LEU HD21 H 1 0.89 0.03 . 1 . . . . 47 LEU HD2 . 6997 1 480 . 1 1 47 47 LEU HD22 H 1 0.89 0.03 . 1 . . . . 47 LEU HD2 . 6997 1 481 . 1 1 47 47 LEU HD23 H 1 0.89 0.03 . 1 . . . . 47 LEU HD2 . 6997 1 482 . 1 1 47 47 LEU CA C 13 52.89 0.30 . 1 . . . . 47 LEU CA . 6997 1 483 . 1 1 47 47 LEU CB C 13 40.96 0.30 . 1 . . . . 47 LEU CB . 6997 1 484 . 1 1 47 47 LEU CG C 13 26.02 0.30 . 1 . . . . 47 LEU CG . 6997 1 485 . 1 1 47 47 LEU CD1 C 13 27.40 0.30 . 1 . . . . 47 LEU CD1 . 6997 1 486 . 1 1 47 47 LEU CD2 C 13 24.20 0.30 . 1 . . . . 47 LEU CD2 . 6997 1 487 . 1 1 47 47 LEU N N 15 113.19 0.30 . 1 . . . . 47 LEU N . 6997 1 488 . 1 1 48 48 GLU H H 1 7.41 0.03 . 1 . . . . 48 GLU H . 6997 1 489 . 1 1 48 48 GLU HA H 1 3.78 0.03 . 1 . . . . 48 GLU HA . 6997 1 490 . 1 1 48 48 GLU HB2 H 1 1.99 0.03 . 1 . . . . 48 GLU HB2 . 6997 1 491 . 1 1 48 48 GLU HB3 H 1 2.13 0.03 . 1 . . . . 48 GLU HB3 . 6997 1 492 . 1 1 48 48 GLU HG2 H 1 2.28 0.03 . 1 . . . . 48 GLU HG2 . 6997 1 493 . 1 1 48 48 GLU HG3 H 1 2.39 0.03 . 1 . . . . 48 GLU HG3 . 6997 1 494 . 1 1 48 48 GLU CA C 13 60.04 0.30 . 1 . . . . 48 GLU CA . 6997 1 495 . 1 1 48 48 GLU CB C 13 29.47 0.30 . 1 . . . . 48 GLU CB . 6997 1 496 . 1 1 48 48 GLU CG C 13 35.54 0.30 . 1 . . . . 48 GLU CG . 6997 1 497 . 1 1 48 48 GLU N N 15 120.83 0.30 . 1 . . . . 48 GLU N . 6997 1 498 . 1 1 49 49 ASP H H 1 8.56 0.03 . 1 . . . . 49 ASP H . 6997 1 499 . 1 1 49 49 ASP HA H 1 4.39 0.03 . 1 . . . . 49 ASP HA . 6997 1 500 . 1 1 49 49 ASP HB2 H 1 2.05 0.03 . 1 . . . . 49 ASP HB2 . 6997 1 501 . 1 1 49 49 ASP HB3 H 1 2.36 0.03 . 1 . . . . 49 ASP HB3 . 6997 1 502 . 1 1 49 49 ASP CA C 13 56.00 0.30 . 1 . . . . 49 ASP CA . 6997 1 503 . 1 1 49 49 ASP CB C 13 40.32 0.30 . 1 . . . . 49 ASP CB . 6997 1 504 . 1 1 49 49 ASP N N 15 115.79 0.30 . 1 . . . . 49 ASP N . 6997 1 505 . 1 1 50 50 TYR H H 1 8.13 0.03 . 1 . . . . 50 TYR H . 6997 1 506 . 1 1 50 50 TYR HA H 1 4.61 0.03 . 1 . . . . 50 TYR HA . 6997 1 507 . 1 1 50 50 TYR HB2 H 1 2.67 0.03 . 1 . . . . 50 TYR HB2 . 6997 1 508 . 1 1 50 50 TYR HB3 H 1 3.19 0.03 . 1 . . . . 50 TYR HB3 . 6997 1 509 . 1 1 50 50 TYR HD1 H 1 7.20 0.03 . 3 . . . . 50 TYR HD1 . 6997 1 510 . 1 1 50 50 TYR HE1 H 1 6.94 0.03 . 3 . . . . 50 TYR HE1 . 6997 1 511 . 1 1 50 50 TYR CA C 13 58.46 0.30 . 1 . . . . 50 TYR CA . 6997 1 512 . 1 1 50 50 TYR CD1 C 13 133.67 0.30 . 3 . . . . 50 TYR CD1 . 6997 1 513 . 1 1 50 50 TYR CE1 C 13 118.35 0.30 . 3 . . . . 50 TYR CE1 . 6997 1 514 . 1 1 50 50 TYR N N 15 115.96 0.30 . 1 . . . . 50 TYR N . 6997 1 515 . 1 1 51 51 LEU H H 1 6.77 0.03 . 1 . . . . 51 LEU H . 6997 1 516 . 1 1 51 51 LEU HA H 1 4.13 0.03 . 1 . . . . 51 LEU HA . 6997 1 517 . 1 1 51 51 LEU HB2 H 1 0.79 0.03 . 1 . . . . 51 LEU HB2 . 6997 1 518 . 1 1 51 51 LEU HB3 H 1 1.35 0.03 . 1 . . . . 51 LEU HB3 . 6997 1 519 . 1 1 51 51 LEU HG H 1 1.56 0.03 . 1 . . . . 51 LEU HG . 6997 1 520 . 1 1 51 51 LEU HD11 H 1 -0.41 0.03 . 1 . . . . 51 LEU HD1 . 6997 1 521 . 1 1 51 51 LEU HD12 H 1 -0.41 0.03 . 1 . . . . 51 LEU HD1 . 6997 1 522 . 1 1 51 51 LEU HD13 H 1 -0.41 0.03 . 1 . . . . 51 LEU HD1 . 6997 1 523 . 1 1 51 51 LEU HD21 H 1 0.03 0.03 . 1 . . . . 51 LEU HD2 . 6997 1 524 . 1 1 51 51 LEU HD22 H 1 0.03 0.03 . 1 . . . . 51 LEU HD2 . 6997 1 525 . 1 1 51 51 LEU HD23 H 1 0.03 0.03 . 1 . . . . 51 LEU HD2 . 6997 1 526 . 1 1 51 51 LEU CA C 13 55.60 0.30 . 1 . . . . 51 LEU CA . 6997 1 527 . 1 1 51 51 LEU CB C 13 43.43 0.30 . 1 . . . . 51 LEU CB . 6997 1 528 . 1 1 51 51 LEU CG C 13 25.28 0.30 . 1 . . . . 51 LEU CG . 6997 1 529 . 1 1 51 51 LEU CD1 C 13 20.85 0.30 . 1 . . . . 51 LEU CD1 . 6997 1 530 . 1 1 51 51 LEU CD2 C 13 24.20 0.30 . 1 . . . . 51 LEU CD2 . 6997 1 531 . 1 1 51 51 LEU N N 15 117.01 0.30 . 1 . . . . 51 LEU N . 6997 1 532 . 1 1 52 52 PHE H H 1 8.51 0.03 . 1 . . . . 52 PHE H . 6997 1 533 . 1 1 52 52 PHE HA H 1 4.83 0.03 . 1 . . . . 52 PHE HA . 6997 1 534 . 1 1 52 52 PHE HB2 H 1 2.81 0.03 . 1 . . . . 52 PHE HB2 . 6997 1 535 . 1 1 52 52 PHE HB3 H 1 3.13 0.03 . 1 . . . . 52 PHE HB3 . 6997 1 536 . 1 1 52 52 PHE HD1 H 1 7.26 0.03 . 3 . . . . 52 PHE HD1 . 6997 1 537 . 1 1 52 52 PHE HE1 H 1 7.03 0.03 . 3 . . . . 52 PHE HE1 . 6997 1 538 . 1 1 52 52 PHE CA C 13 57.23 0.30 . 1 . . . . 52 PHE CA . 6997 1 539 . 1 1 52 52 PHE CB C 13 41.55 0.30 . 1 . . . . 52 PHE CB . 6997 1 540 . 1 1 52 52 PHE CD1 C 13 131.94 0.30 . 3 . . . . 52 PHE CD1 . 6997 1 541 . 1 1 52 52 PHE N N 15 120.13 0.30 . 1 . . . . 52 PHE N . 6997 1 542 . 1 1 53 53 SER H H 1 8.76 0.03 . 1 . . . . 53 SER H . 6997 1 543 . 1 1 53 53 SER HA H 1 5.51 0.03 . 1 . . . . 53 SER HA . 6997 1 544 . 1 1 53 53 SER HB2 H 1 3.70 0.03 . 1 . . . . 53 SER HB2 . 6997 1 545 . 1 1 53 53 SER HB3 H 1 3.46 0.03 . 1 . . . . 53 SER HB3 . 6997 1 546 . 1 1 53 53 SER CA C 13 57.66 0.30 . 1 . . . . 53 SER CA . 6997 1 547 . 1 1 53 53 SER CB C 13 66.20 0.30 . 1 . . . . 53 SER CB . 6997 1 548 . 1 1 53 53 SER N N 15 116.66 0.30 . 1 . . . . 53 SER N . 6997 1 549 . 1 1 54 54 ARG H H 1 8.69 0.03 . 1 . . . . 54 ARG H . 6997 1 550 . 1 1 54 54 ARG HA H 1 4.45 0.03 . 1 . . . . 54 ARG HA . 6997 1 551 . 1 1 54 54 ARG HD3 H 1 3.58 0.03 . 1 . . . . 54 ARG HD3 . 6997 1 552 . 1 1 54 54 ARG N N 15 124.12 0.30 . 1 . . . . 54 ARG N . 6997 1 553 . 1 1 55 55 LYS H H 1 9.22 0.03 . 1 . . . . 55 LYS H . 6997 1 554 . 1 1 55 55 LYS HA H 1 4.66 0.03 . 1 . . . . 55 LYS HA . 6997 1 555 . 1 1 55 55 LYS N N 15 125.16 0.30 . 1 . . . . 55 LYS N . 6997 1 556 . 1 1 56 56 ASN H H 1 8.38 0.03 . 1 . . . . 56 ASN H . 6997 1 557 . 1 1 56 56 ASN HA H 1 4.81 0.03 . 1 . . . . 56 ASN HA . 6997 1 558 . 1 1 56 56 ASN HB2 H 1 2.93 0.03 . 1 . . . . 56 ASN HB2 . 6997 1 559 . 1 1 56 56 ASN HB3 H 1 3.06 0.03 . 1 . . . . 56 ASN HB3 . 6997 1 560 . 1 1 56 56 ASN CA C 13 53.74 0.30 . 1 . . . . 56 ASN CA . 6997 1 561 . 1 1 56 56 ASN CB C 13 38.20 0.30 . 1 . . . . 56 ASN CB . 6997 1 562 . 1 1 56 56 ASN N N 15 118.57 0.30 . 1 . . . . 56 ASN N . 6997 1 563 . 1 1 57 57 MET H H 1 7.84 0.03 . 1 . . . . 57 MET H . 6997 1 564 . 1 1 57 57 MET HA H 1 5.03 0.03 . 1 . . . . 57 MET HA . 6997 1 565 . 1 1 57 57 MET HB2 H 1 1.81 0.03 . 1 . . . . 57 MET HB2 . 6997 1 566 . 1 1 57 57 MET HB3 H 1 2.08 0.03 . 1 . . . . 57 MET HB3 . 6997 1 567 . 1 1 57 57 MET HG2 H 1 2.52 0.03 . 1 . . . . 57 MET HG2 . 6997 1 568 . 1 1 57 57 MET HG3 H 1 2.73 0.03 . 1 . . . . 57 MET HG3 . 6997 1 569 . 1 1 57 57 MET HE1 H 1 2.11 0.03 . 1 . . . . 57 MET HE . 6997 1 570 . 1 1 57 57 MET HE2 H 1 2.11 0.03 . 1 . . . . 57 MET HE . 6997 1 571 . 1 1 57 57 MET HE3 H 1 2.11 0.03 . 1 . . . . 57 MET HE . 6997 1 572 . 1 1 57 57 MET CA C 13 53.78 0.30 . 1 . . . . 57 MET CA . 6997 1 573 . 1 1 57 57 MET CB C 13 35.69 0.30 . 1 . . . . 57 MET CB . 6997 1 574 . 1 1 57 57 MET CG C 13 32.18 0.30 . 1 . . . . 57 MET CG . 6997 1 575 . 1 1 57 57 MET CE C 13 17.64 0.30 . 1 . . . . 57 MET CE . 6997 1 576 . 1 1 57 57 MET N N 15 117.36 0.30 . 1 . . . . 57 MET N . 6997 1 577 . 1 1 58 58 SER H H 1 8.71 0.03 . 1 . . . . 58 SER H . 6997 1 578 . 1 1 58 58 SER HA H 1 5.63 0.03 . 1 . . . . 58 SER HA . 6997 1 579 . 1 1 58 58 SER HB2 H 1 3.29 0.03 . 1 . . . . 58 SER HB2 . 6997 1 580 . 1 1 58 58 SER HB3 H 1 3.30 0.03 . 1 . . . . 58 SER HB3 . 6997 1 581 . 1 1 58 58 SER CA C 13 57.82 0.30 . 1 . . . . 58 SER CA . 6997 1 582 . 1 1 58 58 SER CB C 13 67.93 0.30 . 1 . . . . 58 SER CB . 6997 1 583 . 1 1 58 58 SER N N 15 113.88 0.30 . 1 . . . . 58 SER N . 6997 1 584 . 1 1 59 59 ALA H H 1 9.19 0.03 . 1 . . . . 59 ALA H . 6997 1 585 . 1 1 59 59 ALA HA H 1 5.76 0.03 . 1 . . . . 59 ALA HA . 6997 1 586 . 1 1 59 59 ALA HB1 H 1 1.41 0.03 . 1 . . . . 59 ALA HB . 6997 1 587 . 1 1 59 59 ALA HB2 H 1 1.41 0.03 . 1 . . . . 59 ALA HB . 6997 1 588 . 1 1 59 59 ALA HB3 H 1 1.41 0.03 . 1 . . . . 59 ALA HB . 6997 1 589 . 1 1 59 59 ALA CA C 13 49.94 0.30 . 1 . . . . 59 ALA CA . 6997 1 590 . 1 1 59 59 ALA CB C 13 24.94 0.30 . 1 . . . . 59 ALA CB . 6997 1 591 . 1 1 59 59 ALA N N 15 123.95 0.30 . 1 . . . . 59 ALA N . 6997 1 592 . 1 1 60 60 MET H H 1 8.75 0.03 . 1 . . . . 60 MET H . 6997 1 593 . 1 1 60 60 MET HA H 1 4.99 0.03 . 1 . . . . 60 MET HA . 6997 1 594 . 1 1 60 60 MET HB2 H 1 2.26 0.03 . 1 . . . . 60 MET HB2 . 6997 1 595 . 1 1 60 60 MET HB3 H 1 2.57 0.03 . 1 . . . . 60 MET HB3 . 6997 1 596 . 1 1 60 60 MET HE1 H 1 1.81 0.03 . 1 . . . . 60 MET HE . 6997 1 597 . 1 1 60 60 MET HE2 H 1 1.81 0.03 . 1 . . . . 60 MET HE . 6997 1 598 . 1 1 60 60 MET HE3 H 1 1.81 0.03 . 1 . . . . 60 MET HE . 6997 1 599 . 1 1 60 60 MET CA C 13 52.55 0.30 . 1 . . . . 60 MET CA . 6997 1 600 . 1 1 60 60 MET CB C 13 34.30 0.30 . 1 . . . . 60 MET CB . 6997 1 601 . 1 1 60 60 MET CE C 13 19.12 0.30 . 1 . . . . 60 MET CE . 6997 1 602 . 1 1 60 60 MET N N 15 121.00 0.30 . 1 . . . . 60 MET N . 6997 1 603 . 1 1 61 61 ALA H H 1 8.92 0.03 . 1 . . . . 61 ALA H . 6997 1 604 . 1 1 61 61 ALA HA H 1 4.72 0.03 . 1 . . . . 61 ALA HA . 6997 1 605 . 1 1 61 61 ALA HB1 H 1 1.56 0.03 . 1 . . . . 61 ALA HB . 6997 1 606 . 1 1 61 61 ALA HB2 H 1 1.56 0.03 . 1 . . . . 61 ALA HB . 6997 1 607 . 1 1 61 61 ALA HB3 H 1 1.56 0.03 . 1 . . . . 61 ALA HB . 6997 1 608 . 1 1 61 61 ALA CA C 13 52.89 0.30 . 1 . . . . 61 ALA CA . 6997 1 609 . 1 1 61 61 ALA CB C 13 20.60 0.30 . 1 . . . . 61 ALA CB . 6997 1 610 . 1 1 61 61 ALA N N 15 109.37 0.30 . 1 . . . . 61 ALA N . 6997 1 611 . 1 1 62 62 LEU H H 1 8.62 0.03 . 1 . . . . 62 LEU H . 6997 1 612 . 1 1 62 62 LEU HA H 1 4.47 0.03 . 1 . . . . 62 LEU HA . 6997 1 613 . 1 1 62 62 LEU HB3 H 1 1.81 0.03 . 1 . . . . 62 LEU HB3 . 6997 1 614 . 1 1 62 62 LEU HG H 1 1.68 0.03 . 1 . . . . 62 LEU HG . 6997 1 615 . 1 1 62 62 LEU HD11 H 1 0.76 0.03 . 1 . . . . 62 LEU HD1 . 6997 1 616 . 1 1 62 62 LEU HD12 H 1 0.76 0.03 . 1 . . . . 62 LEU HD1 . 6997 1 617 . 1 1 62 62 LEU HD13 H 1 0.76 0.03 . 1 . . . . 62 LEU HD1 . 6997 1 618 . 1 1 62 62 LEU HD21 H 1 0.71 0.03 . 1 . . . . 62 LEU HD2 . 6997 1 619 . 1 1 62 62 LEU HD22 H 1 0.71 0.03 . 1 . . . . 62 LEU HD2 . 6997 1 620 . 1 1 62 62 LEU HD23 H 1 0.71 0.03 . 1 . . . . 62 LEU HD2 . 6997 1 621 . 1 1 62 62 LEU CA C 13 52.30 0.30 . 1 . . . . 62 LEU CA . 6997 1 622 . 1 1 62 62 LEU CB C 13 39.38 0.30 . 1 . . . . 62 LEU CB . 6997 1 623 . 1 1 62 62 LEU CG C 13 27.50 0.30 . 1 . . . . 62 LEU CG . 6997 1 624 . 1 1 62 62 LEU CD1 C 13 24.79 0.30 . 1 . . . . 62 LEU CD1 . 6997 1 625 . 1 1 62 62 LEU CD2 C 13 20.60 0.30 . 1 . . . . 62 LEU CD2 . 6997 1 626 . 1 1 62 62 LEU N N 15 120.13 0.30 . 1 . . . . 62 LEU N . 6997 1 627 . 1 1 63 63 GLY H H 1 7.98 0.03 . 1 . . . . 63 GLY H . 6997 1 628 . 1 1 63 63 GLY HA2 H 1 3.29 0.03 . 1 . . . . 63 GLY HA2 . 6997 1 629 . 1 1 63 63 GLY HA3 H 1 3.80 0.03 . 1 . . . . 63 GLY HA3 . 6997 1 630 . 1 1 63 63 GLY CA C 13 46.91 0.30 . 1 . . . . 63 GLY CA . 6997 1 631 . 1 1 63 63 GLY N N 15 126.90 0.30 . 1 . . . . 63 GLY N . 6997 1 632 . 1 1 64 64 PHE H H 1 9.69 0.03 . 1 . . . . 64 PHE H . 6997 1 633 . 1 1 64 64 PHE HA H 1 4.87 0.03 . 1 . . . . 64 PHE HA . 6997 1 634 . 1 1 64 64 PHE HB2 H 1 2.61 0.03 . 1 . . . . 64 PHE HB2 . 6997 1 635 . 1 1 64 64 PHE HB3 H 1 3.09 0.03 . 1 . . . . 64 PHE HB3 . 6997 1 636 . 1 1 64 64 PHE HD1 H 1 6.99 0.03 . 3 . . . . 64 PHE HD1 . 6997 1 637 . 1 1 64 64 PHE HE1 H 1 7.21 0.03 . 3 . . . . 64 PHE HE1 . 6997 1 638 . 1 1 64 64 PHE CA C 13 55.60 0.30 . 1 . . . . 64 PHE CA . 6997 1 639 . 1 1 64 64 PHE CB C 13 38.59 0.30 . 1 . . . . 64 PHE CB . 6997 1 640 . 1 1 64 64 PHE CD1 C 13 130.43 0.30 . 3 . . . . 64 PHE CD1 . 6997 1 641 . 1 1 64 64 PHE CE1 C 13 131.72 0.30 . 3 . . . . 64 PHE CE1 . 6997 1 642 . 1 1 64 64 PHE N N 15 126.38 0.30 . 1 . . . . 64 PHE N . 6997 1 643 . 1 1 65 65 GLY H H 1 8.38 0.03 . 1 . . . . 65 GLY H . 6997 1 644 . 1 1 65 65 GLY HA2 H 1 3.83 0.03 . 1 . . . . 65 GLY HA2 . 6997 1 645 . 1 1 65 65 GLY HA3 H 1 4.27 0.03 . 1 . . . . 65 GLY HA3 . 6997 1 646 . 1 1 65 65 GLY CA C 13 49.69 0.30 . 1 . . . . 65 GLY CA . 6997 1 647 . 1 1 65 65 GLY N N 15 129.50 0.30 . 1 . . . . 65 GLY N . 6997 1 648 . 1 1 66 66 ALA H H 1 9.45 0.03 . 1 . . . . 66 ALA H . 6997 1 649 . 1 1 66 66 ALA HA H 1 4.72 0.03 . 1 . . . . 66 ALA HA . 6997 1 650 . 1 1 66 66 ALA HB1 H 1 1.67 0.03 . 1 . . . . 66 ALA HB . 6997 1 651 . 1 1 66 66 ALA HB2 H 1 1.67 0.03 . 1 . . . . 66 ALA HB . 6997 1 652 . 1 1 66 66 ALA HB3 H 1 1.67 0.03 . 1 . . . . 66 ALA HB . 6997 1 653 . 1 1 66 66 ALA CA C 13 52.91 0.30 . 1 . . . . 66 ALA CA . 6997 1 654 . 1 1 66 66 ALA CB C 13 19.04 0.30 . 1 . . . . 66 ALA CB . 6997 1 655 . 1 1 66 66 ALA N N 15 120.30 0.30 . 1 . . . . 66 ALA N . 6997 1 656 . 1 1 67 67 ILE H H 1 7.95 0.03 . 1 . . . . 67 ILE H . 6997 1 657 . 1 1 67 67 ILE HA H 1 4.08 0.03 . 1 . . . . 67 ILE HA . 6997 1 658 . 1 1 67 67 ILE HB H 1 1.57 0.03 . 1 . . . . 67 ILE HB . 6997 1 659 . 1 1 67 67 ILE HG12 H 1 0.79 0.03 . 1 . . . . 67 ILE HG12 . 6997 1 660 . 1 1 67 67 ILE HG13 H 1 1.57 0.03 . 1 . . . . 67 ILE HG13 . 6997 1 661 . 1 1 67 67 ILE HG21 H 1 0.83 0.03 . 1 . . . . 67 ILE HG2 . 6997 1 662 . 1 1 67 67 ILE HG22 H 1 0.83 0.03 . 1 . . . . 67 ILE HG2 . 6997 1 663 . 1 1 67 67 ILE HG23 H 1 0.83 0.03 . 1 . . . . 67 ILE HG2 . 6997 1 664 . 1 1 67 67 ILE HD11 H 1 0.85 0.03 . 1 . . . . 67 ILE HD1 . 6997 1 665 . 1 1 67 67 ILE HD12 H 1 0.85 0.03 . 1 . . . . 67 ILE HD1 . 6997 1 666 . 1 1 67 67 ILE HD13 H 1 0.85 0.03 . 1 . . . . 67 ILE HD1 . 6997 1 667 . 1 1 67 67 ILE CA C 13 60.78 0.30 . 1 . . . . 67 ILE CA . 6997 1 668 . 1 1 67 67 ILE CB C 13 38.10 0.30 . 1 . . . . 67 ILE CB . 6997 1 669 . 1 1 67 67 ILE CG1 C 13 28.73 0.30 . 1 . . . . 67 ILE CG1 . 6997 1 670 . 1 1 67 67 ILE CG2 C 13 18.88 0.30 . 1 . . . . 67 ILE CG2 . 6997 1 671 . 1 1 67 67 ILE CD1 C 13 14.93 0.30 . 1 . . . . 67 ILE CD1 . 6997 1 672 . 1 1 67 67 ILE N N 15 116.83 0.30 . 1 . . . . 67 ILE N . 6997 1 673 . 1 1 68 68 PHE H H 1 6.52 0.03 . 1 . . . . 68 PHE H . 6997 1 674 . 1 1 68 68 PHE HA H 1 59.70 0.03 . 1 . . . . 68 PHE HA . 6997 1 675 . 1 1 68 68 PHE HB2 H 1 2.75 0.03 . 1 . . . . 68 PHE HB2 . 6997 1 676 . 1 1 68 68 PHE HB3 H 1 2.92 0.03 . 1 . . . . 68 PHE HB3 . 6997 1 677 . 1 1 68 68 PHE HD1 H 1 7.49 0.03 . 3 . . . . 68 PHE HD1 . 6997 1 678 . 1 1 68 68 PHE HE1 H 1 6.90 0.03 . 3 . . . . 68 PHE HE1 . 6997 1 679 . 1 1 68 68 PHE HZ H 1 6.86 0.03 . 1 . . . . 68 PHE HZ . 6997 1 680 . 1 1 68 68 PHE CA C 13 59.70 0.30 . 1 . . . . 68 PHE CA . 6997 1 681 . 1 1 68 68 PHE CB C 13 39.82 0.30 . 1 . . . . 68 PHE CB . 6997 1 682 . 1 1 68 68 PHE CD1 C 13 133.02 0.30 . 3 . . . . 68 PHE CD1 . 6997 1 683 . 1 1 68 68 PHE CE1 C 13 131.29 0.30 . 3 . . . . 68 PHE CE1 . 6997 1 684 . 1 1 68 68 PHE N N 15 114.23 0.30 . 1 . . . . 68 PHE N . 6997 1 685 . 1 1 69 69 ASN H H 1 9.96 0.03 . 1 . . . . 69 ASN H . 6997 1 686 . 1 1 69 69 ASN HA H 1 5.01 0.03 . 1 . . . . 69 ASN HA . 6997 1 687 . 1 1 69 69 ASN HB2 H 1 2.75 0.03 . 1 . . . . 69 ASN HB2 . 6997 1 688 . 1 1 69 69 ASN HB3 H 1 2.84 0.03 . 1 . . . . 69 ASN HB3 . 6997 1 689 . 1 1 69 69 ASN CA C 13 52.40 0.30 . 1 . . . . 69 ASN CA . 6997 1 690 . 1 1 69 69 ASN CB C 13 39.09 0.30 . 1 . . . . 69 ASN CB . 6997 1 691 . 1 1 69 69 ASN N N 15 123.78 0.30 . 1 . . . . 69 ASN N . 6997 1 692 . 1 1 70 70 HIS H H 1 8.22 0.03 . 1 . . . . 70 HIS H . 6997 1 693 . 1 1 70 70 HIS HA H 1 5.28 0.03 . 1 . . . . 70 HIS HA . 6997 1 694 . 1 1 70 70 HIS N N 15 115.79 0.30 . 1 . . . . 70 HIS N . 6997 1 695 . 1 1 71 71 SER H H 1 8.30 0.03 . 1 . . . . 71 SER H . 6997 1 696 . 1 1 71 71 SER HA H 1 4.75 0.03 . 1 . . . . 71 SER HA . 6997 1 697 . 1 1 71 71 SER HB2 H 1 3.16 0.03 . 1 . . . . 71 SER HB2 . 6997 1 698 . 1 1 71 71 SER HB3 H 1 3.84 0.03 . 1 . . . . 71 SER HB3 . 6997 1 699 . 1 1 71 71 SER CA C 13 56.34 0.30 . 1 . . . . 71 SER CA . 6997 1 700 . 1 1 71 71 SER CB C 13 65.95 0.30 . 1 . . . . 71 SER CB . 6997 1 701 . 1 1 71 71 SER N N 15 113.53 0.30 . 1 . . . . 71 SER N . 6997 1 702 . 1 1 72 72 LYS H H 1 8.65 0.03 . 1 . . . . 72 LYS H . 6997 1 703 . 1 1 72 72 LYS HA H 1 4.44 0.03 . 1 . . . . 72 LYS HA . 6997 1 704 . 1 1 72 72 LYS HB2 H 1 1.93 0.03 . 1 . . . . 72 LYS HB2 . 6997 1 705 . 1 1 72 72 LYS HB3 H 1 2.03 0.03 . 1 . . . . 72 LYS HB3 . 6997 1 706 . 1 1 72 72 LYS HG2 H 1 1.63 0.03 . 1 . . . . 72 LYS HG2 . 6997 1 707 . 1 1 72 72 LYS HD2 H 1 1.83 0.03 . 1 . . . . 72 LYS HD2 . 6997 1 708 . 1 1 72 72 LYS HE2 H 1 3.05 0.03 . 1 . . . . 72 LYS HE2 . 6997 1 709 . 1 1 72 72 LYS CA C 13 57.57 0.30 . 1 . . . . 72 LYS CA . 6997 1 710 . 1 1 72 72 LYS CB C 13 32.43 0.30 . 1 . . . . 72 LYS CB . 6997 1 711 . 1 1 72 72 LYS CG C 13 25.19 0.30 . 1 . . . . 72 LYS CG . 6997 1 712 . 1 1 72 72 LYS CD C 13 29.22 0.30 . 1 . . . . 72 LYS CD . 6997 1 713 . 1 1 72 72 LYS CE C 13 41.55 0.30 . 1 . . . . 72 LYS CE . 6997 1 714 . 1 1 72 72 LYS N N 15 122.91 0.30 . 1 . . . . 72 LYS N . 6997 1 715 . 1 1 73 73 ASP H H 1 8.33 0.03 . 1 . . . . 73 ASP H . 6997 1 716 . 1 1 73 73 ASP HA H 1 5.11 0.03 . 1 . . . . 73 ASP HA . 6997 1 717 . 1 1 73 73 ASP HB2 H 1 2.40 0.03 . 1 . . . . 73 ASP HB2 . 6997 1 718 . 1 1 73 73 ASP HB3 H 1 2.73 0.03 . 1 . . . . 73 ASP HB3 . 6997 1 719 . 1 1 73 73 ASP CA C 13 51.66 0.30 . 1 . . . . 73 ASP CA . 6997 1 720 . 1 1 73 73 ASP CB C 13 41.21 0.30 . 1 . . . . 73 ASP CB . 6997 1 721 . 1 1 73 73 ASP N N 15 119.26 0.30 . 1 . . . . 73 ASP N . 6997 1 722 . 1 1 74 74 PRO HA H 1 4.62 0.03 . 1 . . . . 74 PRO HA . 6997 1 723 . 1 1 74 74 PRO HB2 H 1 1.83 0.03 . 1 . . . . 74 PRO HB2 . 6997 1 724 . 1 1 74 74 PRO HB3 H 1 2.52 0.03 . 1 . . . . 74 PRO HB3 . 6997 1 725 . 1 1 74 74 PRO HG3 H 1 1.98 0.03 . 1 . . . . 74 PRO HG3 . 6997 1 726 . 1 1 74 74 PRO HD2 H 1 3.41 0.03 . 1 . . . . 74 PRO HD2 . 6997 1 727 . 1 1 74 74 PRO HD3 H 1 3.67 0.03 . 1 . . . . 74 PRO HD3 . 6997 1 728 . 1 1 74 74 PRO CA C 13 62.65 0.30 . 1 . . . . 74 PRO CA . 6997 1 729 . 1 1 74 74 PRO CB C 13 33.17 0.30 . 1 . . . . 74 PRO CB . 6997 1 730 . 1 1 74 74 PRO CG C 13 27.01 0.30 . 1 . . . . 74 PRO CG . 6997 1 731 . 1 1 74 74 PRO CD C 13 50.42 0.30 . 1 . . . . 74 PRO CD . 6997 1 732 . 1 1 75 75 ASN H H 1 7.70 0.03 . 1 . . . . 75 ASN H . 6997 1 733 . 1 1 75 75 ASN HA H 1 4.66 0.03 . 1 . . . . 75 ASN HA . 6997 1 734 . 1 1 75 75 ASN HB2 H 1 2.89 0.03 . 1 . . . . 75 ASN HB2 . 6997 1 735 . 1 1 75 75 ASN HB3 H 1 3.17 0.03 . 1 . . . . 75 ASN HB3 . 6997 1 736 . 1 1 75 75 ASN CA C 13 51.66 0.30 . 1 . . . . 75 ASN CA . 6997 1 737 . 1 1 75 75 ASN CB C 13 38.34 0.30 . 1 . . . . 75 ASN CB . 6997 1 738 . 1 1 75 75 ASN N N 15 112.80 0.30 . 1 . . . . 75 ASN N . 6997 1 739 . 1 1 76 76 ALA H H 1 8.61 0.03 . 1 . . . . 76 ALA H . 6997 1 740 . 1 1 76 76 ALA HA H 1 5.05 0.03 . 1 . . . . 76 ALA HA . 6997 1 741 . 1 1 76 76 ALA HB1 H 1 1.01 0.03 . 1 . . . . 76 ALA HB . 6997 1 742 . 1 1 76 76 ALA HB2 H 1 1.01 0.03 . 1 . . . . 76 ALA HB . 6997 1 743 . 1 1 76 76 ALA HB3 H 1 1.01 0.03 . 1 . . . . 76 ALA HB . 6997 1 744 . 1 1 76 76 ALA CA C 13 51.41 0.30 . 1 . . . . 76 ALA CA . 6997 1 745 . 1 1 76 76 ALA CB C 13 21.84 0.30 . 1 . . . . 76 ALA CB . 6997 1 746 . 1 1 76 76 ALA N N 15 123.80 0.30 . 1 . . . . 76 ALA N . 6997 1 747 . 1 1 77 77 ARG H H 1 9.20 0.03 . 1 . . . . 77 ARG H . 6997 1 748 . 1 1 77 77 ARG HA H 1 5.24 0.03 . 1 . . . . 77 ARG HA . 6997 1 749 . 1 1 77 77 ARG HB2 H 1 1.56 0.03 . 1 . . . . 77 ARG HB2 . 6997 1 750 . 1 1 77 77 ARG HB3 H 1 1.88 0.03 . 1 . . . . 77 ARG HB3 . 6997 1 751 . 1 1 77 77 ARG HG3 H 1 1.59 0.03 . 1 . . . . 77 ARG HG3 . 6997 1 752 . 1 1 77 77 ARG HD2 H 1 2.94 0.03 . 1 . . . . 77 ARG HD2 . 6997 1 753 . 1 1 77 77 ARG HD3 H 1 3.12 0.03 . 1 . . . . 77 ARG HD3 . 6997 1 754 . 1 1 77 77 ARG CA C 13 53.88 0.30 . 1 . . . . 77 ARG CA . 6997 1 755 . 1 1 77 77 ARG CB C 13 33.41 0.30 . 1 . . . . 77 ARG CB . 6997 1 756 . 1 1 77 77 ARG CD C 13 43.03 0.30 . 1 . . . . 77 ARG CD . 6997 1 757 . 1 1 77 77 ARG N N 15 116.00 0.30 . 1 . . . . 77 ARG N . 6997 1 758 . 1 1 78 78 HIS H H 1 8.33 0.03 . 1 . . . . 78 HIS H . 6997 1 759 . 1 1 78 78 HIS HA H 1 5.90 0.03 . 1 . . . . 78 HIS HA . 6997 1 760 . 1 1 78 78 HIS HB2 H 1 2.62 0.03 . 1 . . . . 78 HIS HB2 . 6997 1 761 . 1 1 78 78 HIS HB3 H 1 2.85 0.03 . 1 . . . . 78 HIS HB3 . 6997 1 762 . 1 1 78 78 HIS HD2 H 1 6.33 0.03 . 1 . . . . 78 HIS HD2 . 6997 1 763 . 1 1 78 78 HIS CA C 13 53.63 0.30 . 1 . . . . 78 HIS CA . 6997 1 764 . 1 1 78 78 HIS CB C 13 35.14 0.30 . 1 . . . . 78 HIS CB . 6997 1 765 . 1 1 78 78 HIS CD2 C 13 117.92 0.30 . 1 . . . . 78 HIS CD2 . 6997 1 766 . 1 1 78 78 HIS N N 15 119.26 0.30 . 1 . . . . 78 HIS N . 6997 1 767 . 1 1 79 79 GLU H H 1 9.10 0.03 . 1 . . . . 79 GLU H . 6997 1 768 . 1 1 79 79 GLU HA H 1 4.49 0.03 . 1 . . . . 79 GLU HA . 6997 1 769 . 1 1 79 79 GLU HB2 H 1 1.91 0.03 . 1 . . . . 79 GLU HB2 . 6997 1 770 . 1 1 79 79 GLU HB3 H 1 2.10 0.03 . 1 . . . . 79 GLU HB3 . 6997 1 771 . 1 1 79 79 GLU HG3 H 1 2.17 0.03 . 1 . . . . 79 GLU HG3 . 6997 1 772 . 1 1 79 79 GLU CA C 13 54.87 0.30 . 1 . . . . 79 GLU CA . 6997 1 773 . 1 1 79 79 GLU CB C 13 33.66 0.30 . 1 . . . . 79 GLU CB . 6997 1 774 . 1 1 79 79 GLU CG C 13 36.37 0.30 . 1 . . . . 79 GLU CG . 6997 1 775 . 1 1 79 79 GLU N N 15 120.83 0.30 . 1 . . . . 79 GLU N . 6997 1 776 . 1 1 80 80 LEU H H 1 8.62 0.03 . 1 . . . . 80 LEU H . 6997 1 777 . 1 1 80 80 LEU HA H 1 5.34 0.03 . 1 . . . . 80 LEU HA . 6997 1 778 . 1 1 80 80 LEU HB2 H 1 1.50 0.03 . 1 . . . . 80 LEU HB2 . 6997 1 779 . 1 1 80 80 LEU HB3 H 1 1.61 0.03 . 1 . . . . 80 LEU HB3 . 6997 1 780 . 1 1 80 80 LEU HG H 1 1.39 0.03 . 1 . . . . 80 LEU HG . 6997 1 781 . 1 1 80 80 LEU HD11 H 1 0.69 0.03 . 1 . . . . 80 LEU HD1 . 6997 1 782 . 1 1 80 80 LEU HD12 H 1 0.69 0.03 . 1 . . . . 80 LEU HD1 . 6997 1 783 . 1 1 80 80 LEU HD13 H 1 0.69 0.03 . 1 . . . . 80 LEU HD1 . 6997 1 784 . 1 1 80 80 LEU HD21 H 1 0.61 0.03 . 1 . . . . 80 LEU HD2 . 6997 1 785 . 1 1 80 80 LEU HD22 H 1 0.61 0.03 . 1 . . . . 80 LEU HD2 . 6997 1 786 . 1 1 80 80 LEU HD23 H 1 0.61 0.03 . 1 . . . . 80 LEU HD2 . 6997 1 787 . 1 1 80 80 LEU CA C 13 53.78 0.30 . 1 . . . . 80 LEU CA . 6997 1 788 . 1 1 80 80 LEU CB C 13 44.02 0.30 . 1 . . . . 80 LEU CB . 6997 1 789 . 1 1 80 80 LEU CG C 13 28.73 0.30 . 1 . . . . 80 LEU CG . 6997 1 790 . 1 1 80 80 LEU CD1 C 13 25.19 0.30 . 1 . . . . 80 LEU CD1 . 6997 1 791 . 1 1 80 80 LEU CD2 C 13 24.54 0.30 . 1 . . . . 80 LEU CD2 . 6997 1 792 . 1 1 80 80 LEU N N 15 126.55 0.30 . 1 . . . . 80 LEU N . 6997 1 793 . 1 1 81 81 THR H H 1 8.43 0.03 . 1 . . . . 81 THR H . 6997 1 794 . 1 1 81 81 THR HA H 1 4.42 0.03 . 1 . . . . 81 THR HA . 6997 1 795 . 1 1 81 81 THR HB H 1 4.69 0.03 . 1 . . . . 81 THR HB . 6997 1 796 . 1 1 81 81 THR HG21 H 1 1.24 0.03 . 1 . . . . 81 THR HG2 . 6997 1 797 . 1 1 81 81 THR HG22 H 1 1.24 0.03 . 1 . . . . 81 THR HG2 . 6997 1 798 . 1 1 81 81 THR HG23 H 1 1.24 0.03 . 1 . . . . 81 THR HG2 . 6997 1 799 . 1 1 81 81 THR CA C 13 61.42 0.30 . 1 . . . . 81 THR CA . 6997 1 800 . 1 1 81 81 THR CB C 13 70.05 0.30 . 1 . . . . 81 THR CB . 6997 1 801 . 1 1 81 81 THR CG2 C 13 22.57 0.30 . 1 . . . . 81 THR CG2 . 6997 1 802 . 1 1 81 81 THR N N 15 113.36 0.30 . 1 . . . . 81 THR N . 6997 1 803 . 1 1 82 82 ALA H H 1 8.52 0.03 . 1 . . . . 82 ALA H . 6997 1 804 . 1 1 82 82 ALA HA H 1 4.25 0.03 . 1 . . . . 82 ALA HA . 6997 1 805 . 1 1 82 82 ALA HB1 H 1 1.54 0.03 . 1 . . . . 82 ALA HB . 6997 1 806 . 1 1 82 82 ALA HB2 H 1 1.54 0.03 . 1 . . . . 82 ALA HB . 6997 1 807 . 1 1 82 82 ALA HB3 H 1 1.54 0.03 . 1 . . . . 82 ALA HB . 6997 1 808 . 1 1 82 82 ALA CA C 13 54.24 0.30 . 1 . . . . 82 ALA CA . 6997 1 809 . 1 1 82 82 ALA CB C 13 18.16 0.30 . 1 . . . . 82 ALA CB . 6997 1 810 . 1 1 82 82 ALA N N 15 122.56 0.30 . 1 . . . . 82 ALA N . 6997 1 811 . 1 1 84 84 LEU H H 1 8.39 0.03 . 1 . . . . 84 LEU H . 6997 1 812 . 1 1 84 84 LEU HA H 1 3.67 0.03 . 1 . . . . 84 LEU HA . 6997 1 813 . 1 1 84 84 LEU HB2 H 1 1.70 0.03 . 1 . . . . 84 LEU HB2 . 6997 1 814 . 1 1 84 84 LEU HB3 H 1 2.27 0.03 . 1 . . . . 84 LEU HB3 . 6997 1 815 . 1 1 84 84 LEU HG H 1 1.55 0.03 . 1 . . . . 84 LEU HG . 6997 1 816 . 1 1 84 84 LEU HD11 H 1 0.83 0.03 . 1 . . . . 84 LEU HD1 . 6997 1 817 . 1 1 84 84 LEU HD12 H 1 0.83 0.03 . 1 . . . . 84 LEU HD1 . 6997 1 818 . 1 1 84 84 LEU HD13 H 1 0.83 0.03 . 1 . . . . 84 LEU HD1 . 6997 1 819 . 1 1 84 84 LEU HD21 H 1 0.90 0.03 . 1 . . . . 84 LEU HD2 . 6997 1 820 . 1 1 84 84 LEU HD22 H 1 0.90 0.03 . 1 . . . . 84 LEU HD2 . 6997 1 821 . 1 1 84 84 LEU HD23 H 1 0.90 0.03 . 1 . . . . 84 LEU HD2 . 6997 1 822 . 1 1 84 84 LEU CA C 13 56.49 0.30 . 1 . . . . 84 LEU CA . 6997 1 823 . 1 1 84 84 LEU CB C 13 38.99 0.30 . 1 . . . . 84 LEU CB . 6997 1 824 . 1 1 84 84 LEU CG C 13 27.75 0.30 . 1 . . . . 84 LEU CG . 6997 1 825 . 1 1 84 84 LEU CD1 C 13 24.54 0.30 . 1 . . . . 84 LEU CD1 . 6997 1 826 . 1 1 84 84 LEU CD2 C 13 26.17 0.30 . 1 . . . . 84 LEU CD2 . 6997 1 827 . 1 1 84 84 LEU N N 15 112.67 0.30 . 1 . . . . 84 LEU N . 6997 1 828 . 1 1 85 85 LYS H H 1 6.48 0.03 . 1 . . . . 85 LYS H . 6997 1 829 . 1 1 85 85 LYS HA H 1 3.86 0.03 . 1 . . . . 85 LYS HA . 6997 1 830 . 1 1 85 85 LYS HB2 H 1 1.83 0.03 . 1 . . . . 85 LYS HB2 . 6997 1 831 . 1 1 85 85 LYS HB3 H 1 2.01 0.03 . 1 . . . . 85 LYS HB3 . 6997 1 832 . 1 1 85 85 LYS HG2 H 1 1.52 0.03 . 1 . . . . 85 LYS HG2 . 6997 1 833 . 1 1 85 85 LYS HG3 H 1 1.69 0.03 . 1 . . . . 85 LYS HG3 . 6997 1 834 . 1 1 85 85 LYS HD2 H 1 2.00 0.03 . 1 . . . . 85 LYS HD2 . 6997 1 835 . 1 1 85 85 LYS HD3 H 1 2.11 0.03 . 1 . . . . 85 LYS HD3 . 6997 1 836 . 1 1 85 85 LYS HE3 H 1 3.17 0.03 . 1 . . . . 85 LYS HE3 . 6997 1 837 . 1 1 85 85 LYS CA C 13 59.05 0.30 . 1 . . . . 85 LYS CA . 6997 1 838 . 1 1 85 85 LYS CB C 13 33.66 0.30 . 1 . . . . 85 LYS CB . 6997 1 839 . 1 1 85 85 LYS CG C 13 26.27 0.30 . 1 . . . . 85 LYS CG . 6997 1 840 . 1 1 85 85 LYS CD C 13 29.96 0.30 . 1 . . . . 85 LYS CD . 6997 1 841 . 1 1 85 85 LYS CE C 13 42.04 0.30 . 1 . . . . 85 LYS CE . 6997 1 842 . 1 1 85 85 LYS N N 15 110.93 0.30 . 1 . . . . 85 LYS N . 6997 1 843 . 1 1 86 86 ARG H H 1 7.70 0.03 . 1 . . . . 86 ARG H . 6997 1 844 . 1 1 86 86 ARG HA H 1 5.20 0.03 . 1 . . . . 86 ARG HA . 6997 1 845 . 1 1 86 86 ARG HB2 H 1 1.70 0.03 . 1 . . . . 86 ARG HB2 . 6997 1 846 . 1 1 86 86 ARG HB3 H 1 1.77 0.03 . 1 . . . . 86 ARG HB3 . 6997 1 847 . 1 1 86 86 ARG HG2 H 1 1.63 0.03 . 1 . . . . 86 ARG HG2 . 6997 1 848 . 1 1 86 86 ARG HD2 H 1 3.20 0.03 . 1 . . . . 86 ARG HD2 . 6997 1 849 . 1 1 86 86 ARG HD3 H 1 3.07 0.03 . 1 . . . . 86 ARG HD3 . 6997 1 850 . 1 1 86 86 ARG CA C 13 54.03 0.30 . 1 . . . . 86 ARG CA . 6997 1 851 . 1 1 86 86 ARG CB C 13 34.89 0.30 . 1 . . . . 86 ARG CB . 6997 1 852 . 1 1 86 86 ARG CG C 13 27.99 0.30 . 1 . . . . 86 ARG CG . 6997 1 853 . 1 1 86 86 ARG CD C 13 43.77 0.30 . 1 . . . . 86 ARG CD . 6997 1 854 . 1 1 86 86 ARG N N 15 114.90 0.30 . 1 . . . . 86 ARG N . 6997 1 855 . 1 1 87 87 MET H H 1 8.75 0.03 . 1 . . . . 87 MET H . 6997 1 856 . 1 1 87 87 MET HA H 1 5.33 0.03 . 1 . . . . 87 MET HA . 6997 1 857 . 1 1 87 87 MET HB3 H 1 1.43 0.03 . 1 . . . . 87 MET HB3 . 6997 1 858 . 1 1 87 87 MET HG3 H 1 2.04 0.03 . 1 . . . . 87 MET HG3 . 6997 1 859 . 1 1 87 87 MET HE1 H 1 1.61 0.03 . 1 . . . . 87 MET HE . 6997 1 860 . 1 1 87 87 MET HE2 H 1 1.61 0.03 . 1 . . . . 87 MET HE . 6997 1 861 . 1 1 87 87 MET HE3 H 1 1.61 0.03 . 1 . . . . 87 MET HE . 6997 1 862 . 1 1 87 87 MET CA C 13 53.88 0.30 . 1 . . . . 87 MET CA . 6997 1 863 . 1 1 87 87 MET CB C 13 36.87 0.30 . 1 . . . . 87 MET CB . 6997 1 864 . 1 1 87 87 MET CE C 13 18.13 0.30 . 1 . . . . 87 MET CE . 6997 1 865 . 1 1 87 87 MET N N 15 121.87 0.30 . 1 . . . . 87 MET N . 6997 1 866 . 1 1 88 88 ARG H H 1 8.92 0.03 . 1 . . . . 88 ARG H . 6997 1 867 . 1 1 88 88 ARG HA H 1 5.15 0.03 . 1 . . . . 88 ARG HA . 6997 1 868 . 1 1 88 88 ARG HB3 H 1 1.38 0.03 . 1 . . . . 88 ARG HB3 . 6997 1 869 . 1 1 88 88 ARG HG2 H 1 1.57 0.03 . 1 . . . . 88 ARG HG2 . 6997 1 870 . 1 1 88 88 ARG HD3 H 1 3.21 0.03 . 1 . . . . 88 ARG HD3 . 6997 1 871 . 1 1 88 88 ARG CA C 13 54.86 0.30 . 1 . . . . 88 ARG CA . 6997 1 872 . 1 1 88 88 ARG CB C 13 34.65 0.30 . 1 . . . . 88 ARG CB . 6997 1 873 . 1 1 88 88 ARG CG C 13 28.88 0.30 . 1 . . . . 88 ARG CG . 6997 1 874 . 1 1 88 88 ARG CD C 13 43.77 0.30 . 1 . . . . 88 ARG CD . 6997 1 875 . 1 1 88 88 ARG N N 15 123.95 0.30 . 1 . . . . 88 ARG N . 6997 1 876 . 1 1 89 89 ILE H H 1 8.31 0.03 . 1 . . . . 89 ILE H . 6997 1 877 . 1 1 89 89 ILE HA H 1 5.04 0.03 . 1 . . . . 89 ILE HA . 6997 1 878 . 1 1 89 89 ILE HB H 1 1.28 0.03 . 1 . . . . 89 ILE HB . 6997 1 879 . 1 1 89 89 ILE HG12 H 1 0.59 0.03 . 1 . . . . 89 ILE HG12 . 6997 1 880 . 1 1 89 89 ILE HG13 H 1 0.95 0.03 . 1 . . . . 89 ILE HG13 . 6997 1 881 . 1 1 89 89 ILE HG21 H 1 0.09 0.03 . 1 . . . . 89 ILE HG2 . 6997 1 882 . 1 1 89 89 ILE HG22 H 1 0.09 0.03 . 1 . . . . 89 ILE HG2 . 6997 1 883 . 1 1 89 89 ILE HG23 H 1 0.09 0.03 . 1 . . . . 89 ILE HG2 . 6997 1 884 . 1 1 89 89 ILE HD11 H 1 0.40 0.03 . 1 . . . . 89 ILE HD1 . 6997 1 885 . 1 1 89 89 ILE HD12 H 1 0.40 0.03 . 1 . . . . 89 ILE HD1 . 6997 1 886 . 1 1 89 89 ILE HD13 H 1 0.40 0.03 . 1 . . . . 89 ILE HD1 . 6997 1 887 . 1 1 89 89 ILE CA C 13 59.45 0.30 . 1 . . . . 89 ILE CA . 6997 1 888 . 1 1 89 89 ILE CB C 13 39.98 0.30 . 1 . . . . 89 ILE CB . 6997 1 889 . 1 1 89 89 ILE CG1 C 13 28.48 0.30 . 1 . . . . 89 ILE CG1 . 6997 1 890 . 1 1 89 89 ILE CG2 C 13 18.62 0.30 . 1 . . . . 89 ILE CG2 . 6997 1 891 . 1 1 89 89 ILE CD1 C 13 14.19 0.30 . 1 . . . . 89 ILE CD1 . 6997 1 892 . 1 1 89 89 ILE N N 15 121.52 0.30 . 1 . . . . 89 ILE N . 6997 1 893 . 1 1 90 90 PHE H H 1 8.70 0.03 . 1 . . . . 90 PHE H . 6997 1 894 . 1 1 90 90 PHE HA H 1 5.60 0.03 . 1 . . . . 90 PHE HA . 6997 1 895 . 1 1 90 90 PHE HB2 H 1 2.51 0.03 . 1 . . . . 90 PHE HB2 . 6997 1 896 . 1 1 90 90 PHE HB3 H 1 2.86 0.03 . 1 . . . . 90 PHE HB3 . 6997 1 897 . 1 1 90 90 PHE HD1 H 1 6.92 0.03 . 3 . . . . 90 PHE HD1 . 6997 1 898 . 1 1 90 90 PHE HE1 H 1 7.27 0.03 . 3 . . . . 90 PHE HE1 . 6997 1 899 . 1 1 90 90 PHE CA C 13 55.60 0.30 . 1 . . . . 90 PHE CA . 6997 1 900 . 1 1 90 90 PHE CB C 13 43.97 0.30 . 1 . . . . 90 PHE CB . 6997 1 901 . 1 1 90 90 PHE CD1 C 13 131.72 0.30 . 3 . . . . 90 PHE CD1 . 6997 1 902 . 1 1 90 90 PHE CE1 C 13 131.72 0.30 . 3 . . . . 90 PHE CE1 . 6997 1 903 . 1 1 90 90 PHE N N 15 124.64 0.30 . 1 . . . . 90 PHE N . 6997 1 904 . 1 1 91 91 THR H H 1 9.17 0.03 . 1 . . . . 91 THR H . 6997 1 905 . 1 1 91 91 THR HA H 1 4.62 0.03 . 1 . . . . 91 THR HA . 6997 1 906 . 1 1 91 91 THR HB H 1 5.13 0.03 . 1 . . . . 91 THR HB . 6997 1 907 . 1 1 91 91 THR HG21 H 1 1.11 0.03 . 1 . . . . 91 THR HG2 . 6997 1 908 . 1 1 91 91 THR HG22 H 1 1.11 0.03 . 1 . . . . 91 THR HG2 . 6997 1 909 . 1 1 91 91 THR HG23 H 1 1.11 0.03 . 1 . . . . 91 THR HG2 . 6997 1 910 . 1 1 91 91 THR CA C 13 62.50 0.30 . 1 . . . . 91 THR CA . 6997 1 911 . 1 1 91 91 THR CB C 13 69.06 0.30 . 1 . . . . 91 THR CB . 6997 1 912 . 1 1 91 91 THR CG2 C 13 25.03 0.30 . 1 . . . . 91 THR CG2 . 6997 1 913 . 1 1 91 91 THR N N 15 112.14 0.30 . 1 . . . . 91 THR N . 6997 1 914 . 1 1 92 92 ILE H H 1 9.00 0.03 . 1 . . . . 92 ILE H . 6997 1 915 . 1 1 92 92 ILE HA H 1 4.73 0.03 . 1 . . . . 92 ILE HA . 6997 1 916 . 1 1 92 92 ILE HB H 1 2.27 0.03 . 1 . . . . 92 ILE HB . 6997 1 917 . 1 1 92 92 ILE HG12 H 1 0.58 0.03 . 1 . . . . 92 ILE HG12 . 6997 1 918 . 1 1 92 92 ILE HG13 H 1 1.14 0.03 . 1 . . . . 92 ILE HG13 . 6997 1 919 . 1 1 92 92 ILE HG21 H 1 0.88 0.03 . 1 . . . . 92 ILE HG2 . 6997 1 920 . 1 1 92 92 ILE HG22 H 1 0.88 0.03 . 1 . . . . 92 ILE HG2 . 6997 1 921 . 1 1 92 92 ILE HG23 H 1 0.88 0.03 . 1 . . . . 92 ILE HG2 . 6997 1 922 . 1 1 92 92 ILE HD11 H 1 0.82 0.03 . 1 . . . . 92 ILE HD1 . 6997 1 923 . 1 1 92 92 ILE HD12 H 1 0.82 0.03 . 1 . . . . 92 ILE HD1 . 6997 1 924 . 1 1 92 92 ILE HD13 H 1 0.82 0.03 . 1 . . . . 92 ILE HD1 . 6997 1 925 . 1 1 92 92 ILE CA C 13 61.27 0.30 . 1 . . . . 92 ILE CA . 6997 1 926 . 1 1 92 92 ILE CB C 13 38.72 0.30 . 1 . . . . 92 ILE CB . 6997 1 927 . 1 1 92 92 ILE CG1 C 13 26.02 0.30 . 1 . . . . 92 ILE CG1 . 6997 1 928 . 1 1 92 92 ILE CG2 C 13 18.47 0.30 . 1 . . . . 92 ILE CG2 . 6997 1 929 . 1 1 92 92 ILE CD1 C 13 13.87 0.30 . 1 . . . . 92 ILE CD1 . 6997 1 930 . 1 1 92 92 ILE N N 15 115.27 0.30 . 1 . . . . 92 ILE N . 6997 1 931 . 1 1 93 93 LYS H H 1 8.11 0.03 . 1 . . . . 93 LYS H . 6997 1 932 . 1 1 93 93 LYS HA H 1 4.69 0.03 . 1 . . . . 93 LYS HA . 6997 1 933 . 1 1 93 93 LYS HB2 H 1 2.17 0.03 . 1 . . . . 93 LYS HB2 . 6997 1 934 . 1 1 93 93 LYS HB3 H 1 1.76 0.03 . 1 . . . . 93 LYS HB3 . 6997 1 935 . 1 1 93 93 LYS HG2 H 1 1.49 0.03 . 1 . . . . 93 LYS HG2 . 6997 1 936 . 1 1 93 93 LYS HE2 H 1 3.09 0.03 . 1 . . . . 93 LYS HE2 . 6997 1 937 . 1 1 93 93 LYS CA C 13 54.12 0.30 . 1 . . . . 93 LYS CA . 6997 1 938 . 1 1 93 93 LYS CB C 13 33.91 0.30 . 1 . . . . 93 LYS CB . 6997 1 939 . 1 1 93 93 LYS CG C 13 23.80 0.30 . 1 . . . . 93 LYS CG . 6997 1 940 . 1 1 93 93 LYS CE C 13 41.55 0.30 . 1 . . . . 93 LYS CE . 6997 1 941 . 1 1 93 93 LYS N N 15 120.99 0.30 . 1 . . . . 93 LYS N . 6997 1 942 . 1 1 94 94 PRO HA H 1 4.63 0.03 . 1 . . . . 94 PRO HA . 6997 1 943 . 1 1 94 94 PRO HB2 H 1 2.00 0.03 . 1 . . . . 94 PRO HB2 . 6997 1 944 . 1 1 94 94 PRO HB3 H 1 2.56 0.03 . 1 . . . . 94 PRO HB3 . 6997 1 945 . 1 1 94 94 PRO HG2 H 1 2.12 0.03 . 1 . . . . 94 PRO HG2 . 6997 1 946 . 1 1 94 94 PRO HG3 H 1 2.29 0.03 . 1 . . . . 94 PRO HG3 . 6997 1 947 . 1 1 94 94 PRO HD3 H 1 3.78 0.03 . 1 . . . . 94 PRO HD3 . 6997 1 948 . 1 1 94 94 PRO CA C 13 63.39 0.30 . 1 . . . . 94 PRO CA . 6997 1 949 . 1 1 94 94 PRO CB C 13 31.68 0.30 . 1 . . . . 94 PRO CB . 6997 1 950 . 1 1 94 94 PRO CG C 13 28.40 0.30 . 1 . . . . 94 PRO CG . 6997 1 951 . 1 1 94 94 PRO CD C 13 50.42 0.30 . 1 . . . . 94 PRO CD . 6997 1 952 . 1 1 95 95 ILE H H 1 8.43 0.03 . 1 . . . . 95 ILE H . 6997 1 953 . 1 1 95 95 ILE HA H 1 4.42 0.03 . 1 . . . . 95 ILE HA . 6997 1 954 . 1 1 95 95 ILE HB H 1 1.86 0.03 . 1 . . . . 95 ILE HB . 6997 1 955 . 1 1 95 95 ILE HG13 H 1 2.04 0.03 . 1 . . . . 95 ILE HG13 . 6997 1 956 . 1 1 95 95 ILE HG21 H 1 1.10 0.03 . 1 . . . . 95 ILE HG2 . 6997 1 957 . 1 1 95 95 ILE HG22 H 1 1.10 0.03 . 1 . . . . 95 ILE HG2 . 6997 1 958 . 1 1 95 95 ILE HG23 H 1 1.10 0.03 . 1 . . . . 95 ILE HG2 . 6997 1 959 . 1 1 95 95 ILE HD11 H 1 0.70 0.03 . 1 . . . . 95 ILE HD1 . 6997 1 960 . 1 1 95 95 ILE HD12 H 1 0.70 0.03 . 1 . . . . 95 ILE HD1 . 6997 1 961 . 1 1 95 95 ILE HD13 H 1 0.70 0.03 . 1 . . . . 95 ILE HD1 . 6997 1 962 . 1 1 95 95 ILE CA C 13 61.42 0.30 . 1 . . . . 95 ILE CA . 6997 1 963 . 1 1 95 95 ILE CB C 13 42.54 0.30 . 1 . . . . 95 ILE CB . 6997 1 964 . 1 1 95 95 ILE CG1 C 13 27.25 0.30 . 1 . . . . 95 ILE CG1 . 6997 1 965 . 1 1 95 95 ILE CG2 C 13 18.13 0.30 . 1 . . . . 95 ILE CG2 . 6997 1 966 . 1 1 95 95 ILE CD1 C 13 14.93 0.30 . 1 . . . . 95 ILE CD1 . 6997 1 967 . 1 1 95 95 ILE N N 15 122.21 0.30 . 1 . . . . 95 ILE N . 6997 1 968 . 1 1 96 96 ALA H H 1 8.92 0.03 . 1 . . . . 96 ALA H . 6997 1 969 . 1 1 96 96 ALA HA H 1 4.65 0.03 . 1 . . . . 96 ALA HA . 6997 1 970 . 1 1 96 96 ALA HB1 H 1 1.52 0.03 . 1 . . . . 96 ALA HB . 6997 1 971 . 1 1 96 96 ALA HB2 H 1 1.52 0.03 . 1 . . . . 96 ALA HB . 6997 1 972 . 1 1 96 96 ALA HB3 H 1 1.52 0.03 . 1 . . . . 96 ALA HB . 6997 1 973 . 1 1 96 96 ALA CA C 13 50.68 0.30 . 1 . . . . 96 ALA CA . 6997 1 974 . 1 1 96 96 ALA CB C 13 20.64 0.30 . 1 . . . . 96 ALA CB . 6997 1 975 . 1 1 96 96 ALA N N 15 109.02 0.30 . 1 . . . . 96 ALA N . 6997 1 976 . 1 1 97 97 ILE H H 1 8.04 0.03 . 1 . . . . 97 ILE H . 6997 1 977 . 1 1 97 97 ILE HA H 1 3.25 0.03 . 1 . . . . 97 ILE HA . 6997 1 978 . 1 1 97 97 ILE HB H 1 1.61 0.03 . 1 . . . . 97 ILE HB . 6997 1 979 . 1 1 97 97 ILE HG12 H 1 0.63 0.03 . 1 . . . . 97 ILE HG12 . 6997 1 980 . 1 1 97 97 ILE HG13 H 1 1.62 0.03 . 1 . . . . 97 ILE HG13 . 6997 1 981 . 1 1 97 97 ILE HG21 H 1 0.90 0.03 . 1 . . . . 97 ILE HG2 . 6997 1 982 . 1 1 97 97 ILE HG22 H 1 0.90 0.03 . 1 . . . . 97 ILE HG2 . 6997 1 983 . 1 1 97 97 ILE HG23 H 1 0.90 0.03 . 1 . . . . 97 ILE HG2 . 6997 1 984 . 1 1 97 97 ILE HD11 H 1 1.01 0.03 . 1 . . . . 97 ILE HD1 . 6997 1 985 . 1 1 97 97 ILE HD12 H 1 1.01 0.03 . 1 . . . . 97 ILE HD1 . 6997 1 986 . 1 1 97 97 ILE HD13 H 1 1.01 0.03 . 1 . . . . 97 ILE HD1 . 6997 1 987 . 1 1 97 97 ILE CA C 13 64.81 0.30 . 1 . . . . 97 ILE CA . 6997 1 988 . 1 1 97 97 ILE CB C 13 38.13 0.30 . 1 . . . . 97 ILE CB . 6997 1 989 . 1 1 97 97 ILE CG1 C 13 29.72 0.30 . 1 . . . . 97 ILE CG1 . 6997 1 990 . 1 1 97 97 ILE CG2 C 13 17.06 0.30 . 1 . . . . 97 ILE CG2 . 6997 1 991 . 1 1 97 97 ILE CD1 C 13 13.94 0.30 . 1 . . . . 97 ILE CD1 . 6997 1 992 . 1 1 97 97 ILE N N 15 118.20 0.30 . 1 . . . . 97 ILE N . 6997 1 993 . 1 1 98 98 GLY H H 1 8.84 0.03 . 1 . . . . 98 GLY H . 6997 1 994 . 1 1 98 98 GLY HA2 H 1 3.83 0.03 . 1 . . . . 98 GLY HA2 . 6997 1 995 . 1 1 98 98 GLY HA3 H 1 4.51 0.03 . 1 . . . . 98 GLY HA3 . 6997 1 996 . 1 1 98 98 GLY CA C 13 44.93 0.30 . 1 . . . . 98 GLY CA . 6997 1 997 . 1 1 98 98 GLY N N 15 114.92 0.30 . 1 . . . . 98 GLY N . 6997 1 998 . 1 1 99 99 GLU H H 1 8.16 0.03 . 1 . . . . 99 GLU H . 6997 1 999 . 1 1 99 99 GLU HA H 1 4.49 0.03 . 1 . . . . 99 GLU HA . 6997 1 1000 . 1 1 99 99 GLU HB3 H 1 2.26 0.03 . 1 . . . . 99 GLU HB3 . 6997 1 1001 . 1 1 99 99 GLU HG2 H 1 2.37 0.03 . 1 . . . . 99 GLU HG2 . 6997 1 1002 . 1 1 99 99 GLU HG3 H 1 2.52 0.03 . 1 . . . . 99 GLU HG3 . 6997 1 1003 . 1 1 99 99 GLU CA C 13 57.08 0.30 . 1 . . . . 99 GLU CA . 6997 1 1004 . 1 1 99 99 GLU CB C 13 31.20 0.30 . 1 . . . . 99 GLU CB . 6997 1 1005 . 1 1 99 99 GLU CG C 13 37.76 0.30 . 1 . . . . 99 GLU CG . 6997 1 1006 . 1 1 99 99 GLU N N 15 122.07 0.30 . 1 . . . . 99 GLU N . 6997 1 1007 . 1 1 100 100 GLU H H 1 8.67 0.03 . 1 . . . . 100 GLU H . 6997 1 1008 . 1 1 100 100 GLU HA H 1 3.60 0.03 . 1 . . . . 100 GLU HA . 6997 1 1009 . 1 1 100 100 GLU HB2 H 1 1.82 0.03 . 1 . . . . 100 GLU HB2 . 6997 1 1010 . 1 1 100 100 GLU HB3 H 1 2.21 0.03 . 1 . . . . 100 GLU HB3 . 6997 1 1011 . 1 1 100 100 GLU CA C 13 57.23 0.30 . 1 . . . . 100 GLU CA . 6997 1 1012 . 1 1 100 100 GLU N N 15 124.12 0.30 . 1 . . . . 100 GLU N . 6997 1 1013 . 1 1 101 101 ILE H H 1 9.27 0.03 . 1 . . . . 101 ILE H . 6997 1 1014 . 1 1 101 101 ILE HA H 1 4.75 0.03 . 1 . . . . 101 ILE HA . 6997 1 1015 . 1 1 101 101 ILE HB H 1 1.79 0.03 . 1 . . . . 101 ILE HB . 6997 1 1016 . 1 1 101 101 ILE HG12 H 1 0.90 0.03 . 1 . . . . 101 ILE HG12 . 6997 1 1017 . 1 1 101 101 ILE HG13 H 1 1.81 0.03 . 1 . . . . 101 ILE HG13 . 6997 1 1018 . 1 1 101 101 ILE HG21 H 1 0.68 0.03 . 1 . . . . 101 ILE HG2 . 6997 1 1019 . 1 1 101 101 ILE HG22 H 1 0.68 0.03 . 1 . . . . 101 ILE HG2 . 6997 1 1020 . 1 1 101 101 ILE HG23 H 1 0.68 0.03 . 1 . . . . 101 ILE HG2 . 6997 1 1021 . 1 1 101 101 ILE HD11 H 1 0.67 0.03 . 1 . . . . 101 ILE HD1 . 6997 1 1022 . 1 1 101 101 ILE HD12 H 1 0.67 0.03 . 1 . . . . 101 ILE HD1 . 6997 1 1023 . 1 1 101 101 ILE HD13 H 1 0.67 0.03 . 1 . . . . 101 ILE HD1 . 6997 1 1024 . 1 1 101 101 ILE CA C 13 61.17 0.30 . 1 . . . . 101 ILE CA . 6997 1 1025 . 1 1 101 101 ILE CB C 13 38.00 0.30 . 1 . . . . 101 ILE CB . 6997 1 1026 . 1 1 101 101 ILE CG1 C 13 27.25 0.30 . 1 . . . . 101 ILE CG1 . 6997 1 1027 . 1 1 101 101 ILE CG2 C 13 18.30 0.30 . 1 . . . . 101 ILE CG2 . 6997 1 1028 . 1 1 101 101 ILE CD1 C 13 15.17 0.30 . 1 . . . . 101 ILE CD1 . 6997 1 1029 . 1 1 101 101 ILE N N 15 108.33 0.30 . 1 . . . . 101 ILE N . 6997 1 1030 . 1 1 102 102 THR H H 1 9.50 0.03 . 1 . . . . 102 THR H . 6997 1 1031 . 1 1 102 102 THR HA H 1 5.14 0.03 . 1 . . . . 102 THR HA . 6997 1 1032 . 1 1 102 102 THR HB H 1 3.92 0.03 . 1 . . . . 102 THR HB . 6997 1 1033 . 1 1 102 102 THR HG21 H 1 0.88 0.03 . 1 . . . . 102 THR HG2 . 6997 1 1034 . 1 1 102 102 THR HG22 H 1 0.88 0.03 . 1 . . . . 102 THR HG2 . 6997 1 1035 . 1 1 102 102 THR HG23 H 1 0.88 0.03 . 1 . . . . 102 THR HG2 . 6997 1 1036 . 1 1 102 102 THR CA C 13 58.55 0.30 . 1 . . . . 102 THR CA . 6997 1 1037 . 1 1 102 102 THR CB C 13 72.36 0.30 . 1 . . . . 102 THR CB . 6997 1 1038 . 1 1 102 102 THR CG2 C 13 21.66 0.30 . 1 . . . . 102 THR CG2 . 6997 1 1039 . 1 1 102 102 THR N N 15 119.26 0.30 . 1 . . . . 102 THR N . 6997 1 1040 . 1 1 103 103 ILE H H 1 8.00 0.03 . 1 . . . . 103 ILE H . 6997 1 1041 . 1 1 103 103 ILE HA H 1 5.09 0.03 . 1 . . . . 103 ILE HA . 6997 1 1042 . 1 1 103 103 ILE HB H 1 2.10 0.03 . 1 . . . . 103 ILE HB . 6997 1 1043 . 1 1 103 103 ILE HG12 H 1 0.54 0.03 . 1 . . . . 103 ILE HG12 . 6997 1 1044 . 1 1 103 103 ILE HG21 H 1 0.45 0.03 . 1 . . . . 103 ILE HG2 . 6997 1 1045 . 1 1 103 103 ILE HG22 H 1 0.45 0.03 . 1 . . . . 103 ILE HG2 . 6997 1 1046 . 1 1 103 103 ILE HG23 H 1 0.45 0.03 . 1 . . . . 103 ILE HG2 . 6997 1 1047 . 1 1 103 103 ILE HD11 H 1 0.47 0.03 . 1 . . . . 103 ILE HD1 . 6997 1 1048 . 1 1 103 103 ILE HD12 H 1 0.47 0.03 . 1 . . . . 103 ILE HD1 . 6997 1 1049 . 1 1 103 103 ILE HD13 H 1 0.47 0.03 . 1 . . . . 103 ILE HD1 . 6997 1 1050 . 1 1 103 103 ILE CA C 13 58.96 0.30 . 1 . . . . 103 ILE CA . 6997 1 1051 . 1 1 103 103 ILE CB C 13 40.72 0.30 . 1 . . . . 103 ILE CB . 6997 1 1052 . 1 1 103 103 ILE CG2 C 13 17.89 0.30 . 1 . . . . 103 ILE CG2 . 6997 1 1053 . 1 1 103 103 ILE CD1 C 13 12.71 0.30 . 1 . . . . 103 ILE CD1 . 6997 1 1054 . 1 1 103 103 ILE N N 15 110.41 0.30 . 1 . . . . 103 ILE N . 6997 1 1055 . 1 1 104 104 SER H H 1 8.50 0.03 . 1 . . . . 104 SER H . 6997 1 1056 . 1 1 104 104 SER HA H 1 4.95 0.03 . 1 . . . . 104 SER HA . 6997 1 1057 . 1 1 104 104 SER HB2 H 1 4.17 0.03 . 1 . . . . 104 SER HB2 . 6997 1 1058 . 1 1 104 104 SER HB3 H 1 4.25 0.03 . 1 . . . . 104 SER HB3 . 6997 1 1059 . 1 1 104 104 SER CA C 13 57.97 0.30 . 1 . . . . 104 SER CA . 6997 1 1060 . 1 1 104 104 SER CB C 13 64.63 0.30 . 1 . . . . 104 SER CB . 6997 1 1061 . 1 1 104 104 SER N N 15 113.88 0.30 . 1 . . . . 104 SER N . 6997 1 1062 . 1 1 105 105 TYR HA H 1 4.47 0.03 . 1 . . . . 105 TYR HA . 6997 1 1063 . 1 1 105 105 TYR HB2 H 1 2.81 0.03 . 1 . . . . 105 TYR HB2 . 6997 1 1064 . 1 1 105 105 TYR HB3 H 1 3.03 0.03 . 1 . . . . 105 TYR HB3 . 6997 1 1065 . 1 1 105 105 TYR HD1 H 1 6.94 0.03 . 3 . . . . 105 TYR HD1 . 6997 1 1066 . 1 1 105 105 TYR HE1 H 1 6.64 0.03 . 3 . . . . 105 TYR HE1 . 6997 1 1067 . 1 1 105 105 TYR CA C 13 59.70 0.30 . 1 . . . . 105 TYR CA . 6997 1 1068 . 1 1 105 105 TYR CB C 13 38.75 0.30 . 1 . . . . 105 TYR CB . 6997 1 1069 . 1 1 105 105 TYR CD1 C 13 132.74 0.30 . 3 . . . . 105 TYR CD1 . 6997 1 1070 . 1 1 105 105 TYR CE1 C 13 117.92 0.30 . 3 . . . . 105 TYR CE1 . 6997 1 1071 . 1 1 106 106 GLY H H 1 8.47 0.03 . 1 . . . . 106 GLY H . 6997 1 1072 . 1 1 106 106 GLY HA3 H 1 4.15 0.03 . 1 . . . . 106 GLY HA3 . 6997 1 1073 . 1 1 106 106 GLY N N 15 109.19 0.30 . 1 . . . . 106 GLY N . 6997 1 1074 . 1 1 107 107 ASP H H 1 8.40 0.03 . 1 . . . . 107 ASP H . 6997 1 1075 . 1 1 107 107 ASP HA H 1 4.76 0.03 . 1 . . . . 107 ASP HA . 6997 1 1076 . 1 1 107 107 ASP HB2 H 1 2.77 0.03 . 1 . . . . 107 ASP HB2 . 6997 1 1077 . 1 1 107 107 ASP HB3 H 1 2.86 0.03 . 1 . . . . 107 ASP HB3 . 6997 1 1078 . 1 1 107 107 ASP CA C 13 55.17 0.30 . 1 . . . . 107 ASP CA . 6997 1 1079 . 1 1 107 107 ASP CB C 13 41.55 0.30 . 1 . . . . 107 ASP CB . 6997 1 1080 . 1 1 107 107 ASP N N 15 120.13 0.30 . 1 . . . . 107 ASP N . 6997 1 1081 . 1 1 108 108 ASP H H 1 8.43 0.03 . 1 . . . . 108 ASP H . 6997 1 1082 . 1 1 108 108 ASP HA H 1 4.66 0.03 . 1 . . . . 108 ASP HA . 6997 1 1083 . 1 1 108 108 ASP HB3 H 1 2.69 0.03 . 1 . . . . 108 ASP HB3 . 6997 1 1084 . 1 1 108 108 ASP N N 15 118.92 0.30 . 1 . . . . 108 ASP N . 6997 1 1085 . 1 1 109 109 TYR H H 1 7.95 0.03 . 1 . . . . 109 TYR H . 6997 1 1086 . 1 1 109 109 TYR HA H 1 4.34 0.03 . 1 . . . . 109 TYR HA . 6997 1 1087 . 1 1 109 109 TYR HB2 H 1 2.78 0.03 . 1 . . . . 109 TYR HB2 . 6997 1 1088 . 1 1 109 109 TYR HB3 H 1 3.00 0.03 . 1 . . . . 109 TYR HB3 . 6997 1 1089 . 1 1 109 109 TYR HD1 H 1 6.64 0.03 . 3 . . . . 109 TYR HD1 . 6997 1 1090 . 1 1 109 109 TYR HE1 H 1 6.52 0.03 . 3 . . . . 109 TYR HE1 . 6997 1 1091 . 1 1 109 109 TYR CA C 13 59.40 0.30 . 1 . . . . 109 TYR CA . 6997 1 1092 . 1 1 109 109 TYR CB C 13 38.84 0.30 . 1 . . . . 109 TYR CB . 6997 1 1093 . 1 1 109 109 TYR CD1 C 13 133.02 0.30 . 3 . . . . 109 TYR CD1 . 6997 1 1094 . 1 1 109 109 TYR CE1 C 13 117.92 0.30 . 3 . . . . 109 TYR CE1 . 6997 1 1095 . 1 1 109 109 TYR N N 15 120.83 0.30 . 1 . . . . 109 TYR N . 6997 1 1096 . 1 1 110 110 TRP H H 1 7.86 0.03 . 1 . . . . 110 TRP H . 6997 1 1097 . 1 1 110 110 TRP HA H 1 4.53 0.03 . 1 . . . . 110 TRP HA . 6997 1 1098 . 1 1 110 110 TRP HB2 H 1 3.22 0.03 . 1 . . . . 110 TRP HB2 . 6997 1 1099 . 1 1 110 110 TRP HB3 H 1 3.39 0.03 . 1 . . . . 110 TRP HB3 . 6997 1 1100 . 1 1 110 110 TRP HD1 H 1 7.25 0.03 . 1 . . . . 110 TRP HD1 . 6997 1 1101 . 1 1 110 110 TRP HE3 H 1 7.61 0.03 . 1 . . . . 110 TRP HE3 . 6997 1 1102 . 1 1 110 110 TRP HZ3 H 1 7.18 0.03 . 1 . . . . 110 TRP HZ3 . 6997 1 1103 . 1 1 110 110 TRP HH2 H 1 7.27 0.03 . 1 . . . . 110 TRP HH2 . 6997 1 1104 . 1 1 110 110 TRP CA C 13 57.82 0.30 . 1 . . . . 110 TRP CA . 6997 1 1105 . 1 1 110 110 TRP CB C 13 29.47 0.30 . 1 . . . . 110 TRP CB . 6997 1 1106 . 1 1 110 110 TRP CD1 C 13 126.98 0.30 . 1 . . . . 110 TRP CD1 . 6997 1 1107 . 1 1 110 110 TRP CE3 C 13 120.94 0.30 . 1 . . . . 110 TRP CE3 . 6997 1 1108 . 1 1 110 110 TRP CZ3 C 13 122.19 0.30 . 1 . . . . 110 TRP CZ3 . 6997 1 1109 . 1 1 110 110 TRP CH2 C 13 124.82 0.30 . 1 . . . . 110 TRP CH2 . 6997 1 1110 . 1 1 110 110 TRP N N 15 120.63 0.30 . 1 . . . . 110 TRP N . 6997 1 1111 . 1 1 111 111 LEU H H 1 7.59 0.03 . 1 . . . . 111 LEU H . 6997 1 1112 . 1 1 111 111 LEU HA H 1 4.25 0.03 . 1 . . . . 111 LEU HA . 6997 1 1113 . 1 1 111 111 LEU HB2 H 1 1.46 0.03 . 1 . . . . 111 LEU HB2 . 6997 1 1114 . 1 1 111 111 LEU HB3 H 1 1.59 0.03 . 1 . . . . 111 LEU HB3 . 6997 1 1115 . 1 1 111 111 LEU HG H 1 1.47 0.03 . 1 . . . . 111 LEU HG . 6997 1 1116 . 1 1 111 111 LEU HD11 H 1 0.92 0.03 . 1 . . . . 111 LEU HD1 . 6997 1 1117 . 1 1 111 111 LEU HD12 H 1 0.92 0.03 . 1 . . . . 111 LEU HD1 . 6997 1 1118 . 1 1 111 111 LEU HD13 H 1 0.92 0.03 . 1 . . . . 111 LEU HD1 . 6997 1 1119 . 1 1 111 111 LEU HD21 H 1 0.85 0.03 . 1 . . . . 111 LEU HD2 . 6997 1 1120 . 1 1 111 111 LEU HD22 H 1 0.85 0.03 . 1 . . . . 111 LEU HD2 . 6997 1 1121 . 1 1 111 111 LEU HD23 H 1 0.85 0.03 . 1 . . . . 111 LEU HD2 . 6997 1 1122 . 1 1 111 111 LEU CA C 13 55.70 0.30 . 1 . . . . 111 LEU CA . 6997 1 1123 . 1 1 111 111 LEU CB C 13 42.29 0.30 . 1 . . . . 111 LEU CB . 6997 1 1124 . 1 1 111 111 LEU CG C 13 26.76 0.30 . 1 . . . . 111 LEU CG . 6997 1 1125 . 1 1 111 111 LEU CD1 C 13 25.14 0.30 . 1 . . . . 111 LEU CD1 . 6997 1 1126 . 1 1 111 111 LEU CD2 C 13 23.80 0.30 . 1 . . . . 111 LEU CD2 . 6997 1 1127 . 1 1 111 111 LEU N N 15 120.83 0.30 . 1 . . . . 111 LEU N . 6997 1 1128 . 1 1 112 112 SER H H 1 7.90 0.03 . 1 . . . . 112 SER H . 6997 1 1129 . 1 1 112 112 SER HA H 1 4.45 0.03 . 1 . . . . 112 SER HA . 6997 1 1130 . 1 1 112 112 SER HB3 H 1 3.88 0.03 . 1 . . . . 112 SER HB3 . 6997 1 1131 . 1 1 112 112 SER CA C 13 58.16 0.30 . 1 . . . . 112 SER CA . 6997 1 1132 . 1 1 112 112 SER CB C 13 63.76 0.30 . 1 . . . . 112 SER CB . 6997 1 1133 . 1 1 112 112 SER N N 15 114.58 0.30 . 1 . . . . 112 SER N . 6997 1 1134 . 1 1 113 113 ARG H H 1 7.77 0.03 . 1 . . . . 113 ARG H . 6997 1 1135 . 1 1 113 113 ARG HA H 1 4.60 0.03 . 1 . . . . 113 ARG HA . 6997 1 1136 . 1 1 113 113 ARG HB2 H 1 1.72 0.03 . 1 . . . . 113 ARG HB2 . 6997 1 1137 . 1 1 113 113 ARG HB3 H 1 1.81 0.03 . 1 . . . . 113 ARG HB3 . 6997 1 1138 . 1 1 113 113 ARG HG3 H 1 1.59 0.03 . 1 . . . . 113 ARG HG3 . 6997 1 1139 . 1 1 113 113 ARG HD3 H 1 2.99 0.03 . 1 . . . . 113 ARG HD3 . 6997 1 1140 . 1 1 113 113 ARG CA C 13 53.87 0.30 . 1 . . . . 113 ARG CA . 6997 1 1141 . 1 1 113 113 ARG CB C 13 30.21 0.30 . 1 . . . . 113 ARG CB . 6997 1 1142 . 1 1 113 113 ARG CG C 13 26.51 0.30 . 1 . . . . 113 ARG CG . 6997 1 1143 . 1 1 113 113 ARG CD C 13 43.52 0.30 . 1 . . . . 113 ARG CD . 6997 1 1144 . 1 1 113 113 ARG N N 15 122.73 0.30 . 1 . . . . 113 ARG N . 6997 1 1145 . 1 1 114 114 PRO HA H 1 4.46 0.03 . 1 . . . . 114 PRO HA . 6997 1 1146 . 1 1 114 114 PRO HB2 H 1 2.28 0.03 . 1 . . . . 114 PRO HB2 . 6997 1 1147 . 1 1 114 114 PRO HB3 H 1 1.94 0.03 . 1 . . . . 114 PRO HB3 . 6997 1 1148 . 1 1 114 114 PRO HG3 H 1 2.03 0.03 . 1 . . . . 114 PRO HG3 . 6997 1 1149 . 1 1 114 114 PRO HD2 H 1 3.76 0.03 . 1 . . . . 114 PRO HD2 . 6997 1 1150 . 1 1 114 114 PRO HD3 H 1 3.63 0.03 . 1 . . . . 114 PRO HD3 . 6997 1 1151 . 1 1 114 114 PRO CA C 13 63.39 0.30 . 1 . . . . 114 PRO CA . 6997 1 1152 . 1 1 114 114 PRO CB C 13 32.09 0.30 . 1 . . . . 114 PRO CB . 6997 1 1153 . 1 1 114 114 PRO CG C 13 27.50 0.30 . 1 . . . . 114 PRO CG . 6997 1 1154 . 1 1 114 114 PRO CD C 13 50.67 0.30 . 1 . . . . 114 PRO CD . 6997 1 1155 . 1 1 115 115 ARG HA H 1 4.39 0.03 . 1 . . . . 115 ARG HA . 6997 1 1156 . 1 1 115 115 ARG HB2 H 1 1.91 0.03 . 1 . . . . 115 ARG HB2 . 6997 1 1157 . 1 1 115 115 ARG HB3 H 1 1.83 0.03 . 1 . . . . 115 ARG HB3 . 6997 1 1158 . 1 1 115 115 ARG HG2 H 1 1.69 0.03 . 1 . . . . 115 ARG HG2 . 6997 1 1159 . 1 1 115 115 ARG HD2 H 1 3.18 0.03 . 1 . . . . 115 ARG HD2 . 6997 1 1160 . 1 1 115 115 ARG CA C 13 56.34 0.30 . 1 . . . . 115 ARG CA . 6997 1 1161 . 1 1 115 115 ARG CB C 13 30.70 0.30 . 1 . . . . 115 ARG CB . 6997 1 1162 . 1 1 115 115 ARG CG C 13 27.01 0.30 . 1 . . . . 115 ARG CG . 6997 1 1163 . 1 1 115 115 ARG CD C 13 43.28 0.30 . 1 . . . . 115 ARG CD . 6997 1 1164 . 1 1 116 116 LEU H H 1 8.30 0.03 . 1 . . . . 116 LEU H . 6997 1 1165 . 1 1 116 116 LEU HA H 1 4.49 0.03 . 1 . . . . 116 LEU HA . 6997 1 1166 . 1 1 116 116 LEU HB2 H 1 1.71 0.03 . 1 . . . . 116 LEU HB2 . 6997 1 1167 . 1 1 116 116 LEU HB3 H 1 1.71 0.03 . 1 . . . . 116 LEU HB3 . 6997 1 1168 . 1 1 116 116 LEU HG H 1 1.69 0.03 . 1 . . . . 116 LEU HG . 6997 1 1169 . 1 1 116 116 LEU HD11 H 1 0.99 0.03 . 1 . . . . 116 LEU HD1 . 6997 1 1170 . 1 1 116 116 LEU HD12 H 1 0.99 0.03 . 1 . . . . 116 LEU HD1 . 6997 1 1171 . 1 1 116 116 LEU HD13 H 1 0.99 0.03 . 1 . . . . 116 LEU HD1 . 6997 1 1172 . 1 1 116 116 LEU HD21 H 1 0.94 0.03 . 1 . . . . 116 LEU HD2 . 6997 1 1173 . 1 1 116 116 LEU HD22 H 1 0.94 0.03 . 1 . . . . 116 LEU HD2 . 6997 1 1174 . 1 1 116 116 LEU HD23 H 1 0.94 0.03 . 1 . . . . 116 LEU HD2 . 6997 1 1175 . 1 1 116 116 LEU CA C 13 55.35 0.30 . 1 . . . . 116 LEU CA . 6997 1 1176 . 1 1 116 116 LEU CB C 13 42.44 0.30 . 1 . . . . 116 LEU CB . 6997 1 1177 . 1 1 116 116 LEU CG C 13 28.24 0.30 . 1 . . . . 116 LEU CG . 6997 1 1178 . 1 1 116 116 LEU CD1 C 13 25.21 0.30 . 1 . . . . 116 LEU CD1 . 6997 1 1179 . 1 1 116 116 LEU CD2 C 13 23.55 0.30 . 1 . . . . 116 LEU CD2 . 6997 1 1180 . 1 1 116 116 LEU N N 15 123.08 0.30 . 1 . . . . 116 LEU N . 6997 1 1181 . 1 1 117 117 THR H H 1 8.02 0.03 . 1 . . . . 117 THR H . 6997 1 1182 . 1 1 117 117 THR HA H 1 4.43 0.03 . 1 . . . . 117 THR HA . 6997 1 1183 . 1 1 117 117 THR HB H 1 4.32 0.03 . 1 . . . . 117 THR HB . 6997 1 1184 . 1 1 117 117 THR HG21 H 1 1.27 0.03 . 1 . . . . 117 THR HG2 . 6997 1 1185 . 1 1 117 117 THR HG22 H 1 1.27 0.03 . 1 . . . . 117 THR HG2 . 6997 1 1186 . 1 1 117 117 THR HG23 H 1 1.27 0.03 . 1 . . . . 117 THR HG2 . 6997 1 1187 . 1 1 117 117 THR CA C 13 61.50 0.30 . 1 . . . . 117 THR CA . 6997 1 1188 . 1 1 117 117 THR CB C 13 69.90 0.30 . 1 . . . . 117 THR CB . 6997 1 1189 . 1 1 117 117 THR CG2 C 13 21.30 0.30 . 1 . . . . 117 THR CG2 . 6997 1 1190 . 1 1 117 117 THR N N 15 113.88 0.30 . 1 . . . . 117 THR N . 6997 1 1191 . 1 1 118 118 GLN H H 1 8.35 0.03 . 1 . . . . 118 GLN H . 6997 1 1192 . 1 1 118 118 GLN HA H 1 4.46 0.03 . 1 . . . . 118 GLN HA . 6997 1 1193 . 1 1 118 118 GLN HB2 H 1 2.05 0.03 . 1 . . . . 118 GLN HB2 . 6997 1 1194 . 1 1 118 118 GLN HB3 H 1 2.21 0.03 . 1 . . . . 118 GLN HB3 . 6997 1 1195 . 1 1 118 118 GLN HG3 H 1 2.41 0.03 . 1 . . . . 118 GLN HG3 . 6997 1 1196 . 1 1 118 118 GLN CA C 13 55.94 0.30 . 1 . . . . 118 GLN CA . 6997 1 1197 . 1 1 118 118 GLN CB C 13 29.72 0.30 . 1 . . . . 118 GLN CB . 6997 1 1198 . 1 1 118 118 GLN CG C 13 33.88 0.30 . 1 . . . . 118 GLN CG . 6997 1 1199 . 1 1 118 118 GLN N N 15 122.56 0.30 . 1 . . . . 118 GLN N . 6997 1 1200 . 1 1 119 119 ASN H H 1 8.07 0.03 . 1 . . . . 119 ASN H . 6997 1 1201 . 1 1 119 119 ASN HA H 1 4.62 0.03 . 1 . . . . 119 ASN HA . 6997 1 1202 . 1 1 119 119 ASN HB3 H 1 2.70 0.03 . 1 . . . . 119 ASN HB3 . 6997 1 1203 . 1 1 119 119 ASN CA C 13 54.80 0.30 . 1 . . . . 119 ASN CA . 6997 1 1204 . 1 1 119 119 ASN CB C 13 41.00 0.30 . 1 . . . . 119 ASN CB . 6997 1 1205 . 1 1 119 119 ASN N N 15 125.51 0.30 . 1 . . . . 119 ASN N . 6997 1 1206 . 2 2 5 5 ARG H H 1 8.36 0.03 . 1 . . . . 205 ARG H . 6997 1 1207 . 2 2 5 5 ARG HA H 1 4.39 0.03 . 1 . . . . 205 ARG HA . 6997 1 1208 . 2 2 5 5 ARG HB2 H 1 1.88 0.03 . 1 . . . . 205 ARG HB2 . 6997 1 1209 . 2 2 5 5 ARG HB3 H 1 1.93 0.03 . 1 . . . . 205 ARG HB3 . 6997 1 1210 . 2 2 5 5 ARG HG3 H 1 1.76 0.03 . 1 . . . . 205 ARG HG3 . 6997 1 1211 . 2 2 5 5 ARG HD2 H 1 3.32 0.03 . 1 . . . . 205 ARG HD2 . 6997 1 1212 . 2 2 6 6 LYS H H 1 8.33 0.03 . 1 . . . . 206 LYS H . 6997 1 1213 . 2 2 6 6 LYS HA H 1 4.38 0.03 . 1 . . . . 206 LYS HA . 6997 1 1214 . 2 2 6 6 LYS HB2 H 1 1.92 0.03 . 1 . . . . 206 LYS HB2 . 6997 1 1215 . 2 2 6 6 LYS HB3 H 1 1.79 0.03 . 1 . . . . 206 LYS HB3 . 6997 1 1216 . 2 2 6 6 LYS HG2 H 1 1.53 0.03 . 1 . . . . 206 LYS HG2 . 6997 1 1217 . 2 2 6 6 LYS HE2 H 1 3.09 0.03 . 1 . . . . 206 LYS HE2 . 6997 1 1218 . 2 2 7 7 GLN H H 1 8.39 0.03 . 1 . . . . 207 GLN H . 6997 1 1219 . 2 2 7 7 GLN HA H 1 4.43 0.03 . 1 . . . . 207 GLN HA . 6997 1 1220 . 2 2 7 7 GLN HB2 H 1 2.17 0.03 . 1 . . . . 207 GLN HB2 . 6997 1 1221 . 2 2 7 7 GLN HB3 H 1 2.07 0.03 . 1 . . . . 207 GLN HB3 . 6997 1 1222 . 2 2 7 7 GLN HG2 H 1 2.44 0.03 . 1 . . . . 207 GLN HG2 . 6997 1 1223 . 2 2 8 8 LEU H H 1 8.26 0.03 . 1 . . . . 208 LEU H . 6997 1 1224 . 2 2 8 8 LEU HA H 1 4.42 0.03 . 1 . . . . 208 LEU HA . 6997 1 1225 . 2 2 8 8 LEU HB2 H 1 1.72 0.03 . 1 . . . . 208 LEU HB2 . 6997 1 1226 . 2 2 8 8 LEU HD11 H 1 1.02 0.03 . 1 . . . . 208 LEU HD1 . 6997 1 1227 . 2 2 8 8 LEU HD12 H 1 1.02 0.03 . 1 . . . . 208 LEU HD1 . 6997 1 1228 . 2 2 8 8 LEU HD13 H 1 1.02 0.03 . 1 . . . . 208 LEU HD1 . 6997 1 1229 . 2 2 8 8 LEU HD21 H 1 0.96 0.03 . 1 . . . . 208 LEU HD2 . 6997 1 1230 . 2 2 8 8 LEU HD22 H 1 0.96 0.03 . 1 . . . . 208 LEU HD2 . 6997 1 1231 . 2 2 8 8 LEU HD23 H 1 0.96 0.03 . 1 . . . . 208 LEU HD2 . 6997 1 1232 . 2 2 9 9 ALA H H 1 8.32 0.03 . 1 . . . . 209 ALA H . 6997 1 1233 . 2 2 9 9 ALA HA H 1 4.47 0.03 . 1 . . . . 209 ALA HA . 6997 1 1234 . 2 2 9 9 ALA HB1 H 1 1.50 0.03 . 1 . . . . 209 ALA HB . 6997 1 1235 . 2 2 9 9 ALA HB2 H 1 1.50 0.03 . 1 . . . . 209 ALA HB . 6997 1 1236 . 2 2 9 9 ALA HB3 H 1 1.50 0.03 . 1 . . . . 209 ALA HB . 6997 1 1237 . 2 2 10 10 THR H H 1 8.01 0.03 . 1 . . . . 210 THR H . 6997 1 1238 . 2 2 10 10 THR HA H 1 4.40 0.03 . 1 . . . . 210 THR HA . 6997 1 1239 . 2 2 10 10 THR HB H 1 4.32 0.03 . 1 . . . . 210 THR HB . 6997 1 1240 . 2 2 10 10 THR HG21 H 1 1.30 0.03 . 1 . . . . 210 THR HG2 . 6997 1 1241 . 2 2 10 10 THR HG22 H 1 1.30 0.03 . 1 . . . . 210 THR HG2 . 6997 1 1242 . 2 2 10 10 THR HG23 H 1 1.30 0.03 . 1 . . . . 210 THR HG2 . 6997 1 1243 . 2 2 12 12 ALA H H 1 8.21 0.03 . 1 . . . . 212 ALA H . 6997 1 1244 . 2 2 12 12 ALA HA H 1 4.37 0.03 . 1 . . . . 212 ALA HA . 6997 1 1245 . 2 2 12 12 ALA HB1 H 1 1.47 0.03 . 1 . . . . 212 ALA HB . 6997 1 1246 . 2 2 12 12 ALA HB2 H 1 1.47 0.03 . 1 . . . . 212 ALA HB . 6997 1 1247 . 2 2 12 12 ALA HB3 H 1 1.47 0.03 . 1 . . . . 212 ALA HB . 6997 1 1248 . 2 2 13 13 ALA H H 1 8.17 0.03 . 1 . . . . 213 ALA H . 6997 1 1249 . 2 2 13 13 ALA HA H 1 4.39 0.03 . 1 . . . . 213 ALA HA . 6997 1 1250 . 2 2 13 13 ALA HB1 H 1 1.48 0.03 . 1 . . . . 213 ALA HB . 6997 1 1251 . 2 2 13 13 ALA HB2 H 1 1.48 0.03 . 1 . . . . 213 ALA HB . 6997 1 1252 . 2 2 13 13 ALA HB3 H 1 1.48 0.03 . 1 . . . . 213 ALA HB . 6997 1 1253 . 2 2 14 14 ARG H H 1 8.20 0.03 . 1 . . . . 214 ARG H . 6997 1 1254 . 2 2 14 14 ARG HA H 1 4.42 0.03 . 1 . . . . 214 ARG HA . 6997 1 1255 . 2 2 14 14 ARG HB2 H 1 1.91 0.03 . 1 . . . . 214 ARG HB2 . 6997 1 1256 . 2 2 14 14 ARG HB3 H 1 1.85 0.03 . 1 . . . . 214 ARG HB3 . 6997 1 1257 . 2 2 14 14 ARG HG2 H 1 1.71 0.03 . 1 . . . . 214 ARG HG2 . 6997 1 1258 . 2 2 14 14 ARG HD2 H 1 3.27 0.03 . 1 . . . . 214 ARG HD2 . 6997 1 1259 . 2 2 15 15 MEK H H 1 8.26 0.03 . 1 . . . . 215 MEK H . 6997 1 1260 . 2 2 15 15 MEK HA H 1 4.42 0.03 . 1 . . . . 215 MEK HA . 6997 1 1261 . 2 2 15 15 MEK HB2 H 1 1.94 0.03 . 1 . . . . 215 MEK HB2 . 6997 1 1262 . 2 2 15 15 MEK HB3 H 1 1.86 0.03 . 1 . . . . 215 MEK HB3 . 6997 1 1263 . 2 2 15 15 MEK HD1 H 1 2.77 0.03 . 0 . . . . 215 MEK HD1 . 6997 1 1264 . 2 2 15 15 MEK HD2 H 1 3.05 0.03 . 0 . . . . 215 MEK HD2 . 6997 1 1265 . 2 2 15 15 MEK HM1 H 1 1.78 0.03 . 1 . . . . 215 MEK HM1 . 6997 1 1266 . 2 2 16 16 SER H H 1 8.26 0.03 . 1 . . . . 216 SER H . 6997 1 1267 . 2 2 16 16 SER HA H 1 4.53 0.03 . 1 . . . . 216 SER HA . 6997 1 1268 . 2 2 16 16 SER HB2 H 1 3.94 0.03 . 1 . . . . 216 SER HB2 . 6997 1 1269 . 2 2 17 17 ALA H H 1 8.25 0.03 . 1 . . . . 217 ALA H . 6997 1 1270 . 2 2 17 17 ALA HA H 1 4.72 0.03 . 1 . . . . 217 ALA HA . 6997 1 1271 . 2 2 17 17 ALA HB1 H 1 1.43 0.03 . 1 . . . . 217 ALA HB . 6997 1 1272 . 2 2 17 17 ALA HB2 H 1 1.43 0.03 . 1 . . . . 217 ALA HB . 6997 1 1273 . 2 2 17 17 ALA HB3 H 1 1.43 0.03 . 1 . . . . 217 ALA HB . 6997 1 1274 . 2 2 18 18 PRO HA H 1 4.52 0.03 . 1 . . . . 218 PRO HA . 6997 1 1275 . 2 2 18 18 PRO HB2 H 1 2.01 0.03 . 1 . . . . 218 PRO HB2 . 6997 1 1276 . 2 2 18 18 PRO HG2 H 1 2.36 0.03 . 1 . . . . 218 PRO HG2 . 6997 1 1277 . 2 2 18 18 PRO HG3 H 1 2.09 0.03 . 1 . . . . 218 PRO HG3 . 6997 1 1278 . 2 2 18 18 PRO HD2 H 1 3.83 0.03 . 1 . . . . 218 PRO HD2 . 6997 1 1279 . 2 2 18 18 PRO HD3 H 1 3.73 0.03 . 1 . . . . 218 PRO HD3 . 6997 1 1280 . 2 2 19 19 ALA H H 1 8.41 0.03 . 1 . . . . 219 ALA H . 6997 1 1281 . 2 2 19 19 ALA HA H 1 4.48 0.03 . 1 . . . . 219 ALA HA . 6997 1 1282 . 2 2 19 19 ALA HB1 H 1 1.46 0.03 . 1 . . . . 219 ALA HB . 6997 1 1283 . 2 2 19 19 ALA HB2 H 1 1.46 0.03 . 1 . . . . 219 ALA HB . 6997 1 1284 . 2 2 19 19 ALA HB3 H 1 1.46 0.03 . 1 . . . . 219 ALA HB . 6997 1 1285 . 2 2 20 20 THR H H 1 8.03 0.03 . 1 . . . . 220 THR H . 6997 1 1286 . 2 2 20 20 THR HA H 1 4.44 0.03 . 1 . . . . 220 THR HA . 6997 1 1287 . 2 2 20 20 THR HB H 1 1.29 0.03 . 1 . . . . 220 THR HB . 6997 1 1288 . 2 2 20 20 THR HG21 H 1 1.27 0.03 . 1 . . . . 220 THR HG2 . 6997 1 1289 . 2 2 20 20 THR HG22 H 1 1.27 0.03 . 1 . . . . 220 THR HG2 . 6997 1 1290 . 2 2 20 20 THR HG23 H 1 1.27 0.03 . 1 . . . . 220 THR HG2 . 6997 1 1291 . 2 2 21 21 GLY H H 1 7.97 0.03 . 1 . . . . 221 GLY H . 6997 1 1292 . 2 2 21 21 GLY HA2 H 1 3.87 0.03 . 1 . . . . 221 GLY HA2 . 6997 1 1293 . 3 3 1 1 SAH HA H 1 2.77 0.03 . 1 . . . . 301 SAH HA . 6997 1 1294 . 3 3 1 1 SAH HB2 H 1 2.19 0.03 . 1 . . . . 301 SAH HB2 . 6997 1 1295 . 3 3 1 1 SAH HB3 H 1 2.13 0.03 . 1 . . . . 301 SAH HB3 . 6997 1 1296 . 3 3 1 1 SAH HG1 H 1 3.10 0.03 . . . . . . 301 SAH HG1 . 6997 1 1297 . 3 3 1 1 SAH HG2 H 1 2.76 0.03 . . . . . . 301 SAH HG2 . 6997 1 1298 . 3 3 1 1 SAH HE2 H 1 3.86 0.03 . . . . . . 301 SAH HE2 . 6997 1 1299 . 3 3 1 1 SAH H1' H 1 6.13 0.03 . . . . . . 301 SAH H1' . 6997 1 1300 . 3 3 1 1 SAH H2 H 1 8.22 0.03 . . . . . . 301 SAH H2 . 6997 1 1301 . 3 3 1 1 SAH H8 H 1 8.42 0.03 . . . . . . 301 SAH H8 . 6997 1 1302 . 3 3 1 1 SAH H2'' H 1 4.92 0.03 . . . . . . 301 SAH H2'' . 6997 1 1303 . 3 3 1 1 SAH H3'' H 1 4.48 0.03 . . . . . . 301 SAH H3'' . 6997 1 stop_ save_