data_5504 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5504 _Entry.Title ; 1H, 13C and 15N chemical shift assignments of the SH2 domain of the Csk homologous kinase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-08-20 _Entry.Accession_date 2002-08-21 _Entry.Last_release_date 2002-12-23 _Entry.Original_release_date 2002-12-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Terrence Mulhern . D. . 5504 2 Catherine To . . . 5504 3 Heung-Chin Cheng . . . 5504 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5504 coupling_constants 1 5504 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 352 5504 '15N chemical shifts' 122 5504 '1H chemical shifts' 868 5504 'coupling constants' 102 5504 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 . . 2002-12-23 2002-08-20 original author . 5504 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5504 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H, 13C and 15N chemical shift assignments of the SH2 domain of the Csk homologous kinase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 24 _Citation.Journal_issue 4 _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 363 _Citation.Page_last 364 _Citation.Year 2002 _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 Terrence Mulhern . D. . 5504 1 2 Catherine To . . . 5504 1 3 Heung-Chin Cheng . . . 5504 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CHK _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CHK _Assembly.Entry_ID 5504 _Assembly.ID 1 _Assembly.Name 'Csk homologous kinase SH2 domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 2.7.1.112 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5504 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'CHK SH2 subunit 1' 1 $CHK_SH2 . . . native . . . . . 5504 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CHK abbreviation 5504 1 'Csk homologous kinase SH2 domain' system 5504 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID kinase 5504 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CHK_SH2 _Entity.Sf_category entity _Entity.Sf_framecode CHK_SH2 _Entity.Entry_ID 5504 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Csk homologous kinase Src homology-2 domain' _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 ; GPLGSALSTDPKLSLMPWFH GKISGQEAIQQLQPPEDGLF LVRESARHPGDYVLCVSFGR DVIHYRVLHRDGHLTIDEAV CFCNLMDMVEHYTRDKGAIC TKLVKPKRKQGAKSAEEELA KAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 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 DBJ BAA08199 . "ctk [Mus musculus]" . . . . . 95.93 465 98.31 100.00 3.26e-77 . . . . 5504 1 2 no DBJ BAB28926 . "unnamed protein product [Mus musculus]" . . . . . 95.93 465 98.31 100.00 3.40e-77 . . . . 5504 1 3 no EMBL CAA58806 . "HYL tyrosine kinase [Mus musculus]" . . . . . 95.93 465 98.31 100.00 4.04e-77 . . . . 5504 1 4 no GB AAA18829 . "Ctk [Mus musculus]" . . . . . 97.56 465 97.50 99.17 6.95e-78 . . . . 5504 1 5 no GB AAA64524 . "non-receptor protein kinase [Rattus norvegicus]" . . . . . 95.93 467 100.00 100.00 4.14e-78 . . . . 5504 1 6 no GB AAB33566 . "nonreceptor protein-tyrosine kinase [Mus sp.]" . . . . . 95.93 511 98.31 100.00 1.15e-76 . . . . 5504 1 7 no GB AAB59677 . "tyrosine protein kinase [Mus musculus domesticus]" . . . . . 95.93 505 98.31 100.00 8.47e-77 . . . . 5504 1 8 no GB AAH87726 . "Megakaryocyte-associated tyrosine kinase [Rattus norvegicus]" . . . . . 95.93 467 100.00 100.00 4.14e-78 . . . . 5504 1 9 no REF NP_001272782 . "megakaryocyte-associated tyrosine-protein kinase isoform 2 [Mus musculus]" . . . . . 95.93 466 98.31 100.00 3.34e-77 . . . . 5504 1 10 no REF NP_001272783 . "megakaryocyte-associated tyrosine-protein kinase isoform 3 [Mus musculus]" . . . . . 95.93 465 98.31 100.00 3.26e-77 . . . . 5504 1 11 no REF NP_001272784 . "megakaryocyte-associated tyrosine-protein kinase isoform 3 [Mus musculus]" . . . . . 95.93 465 98.31 100.00 3.26e-77 . . . . 5504 1 12 no REF NP_034898 . "megakaryocyte-associated tyrosine-protein kinase isoform 1 [Mus musculus]" . . . . . 95.93 505 98.31 100.00 8.47e-77 . . . . 5504 1 13 no REF NP_068631 . "megakaryocyte-associated tyrosine-protein kinase [Rattus norvegicus]" . . . . . 95.93 467 100.00 100.00 4.14e-78 . . . . 5504 1 14 no SP P41242 . "RecName: Full=Megakaryocyte-associated tyrosine-protein kinase; AltName: Full=Protein kinase NTK; AltName: Full=Tyrosine-protei" . . . . . 97.56 505 97.50 99.17 1.72e-77 . . . . 5504 1 15 no SP P41243 . "RecName: Full=Megakaryocyte-associated tyrosine-protein kinase; AltName: Full=Protein kinase BATK; AltName: Full=Tyrosine-prote" . . . . . 95.93 467 100.00 100.00 4.14e-78 . . . . 5504 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CHK SH2' abbreviation 5504 1 'Csk homologous kinase Src homology-2 domain' common 5504 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 64 GLY . 5504 1 2 65 PRO . 5504 1 3 66 LEU . 5504 1 4 67 GLY . 5504 1 5 68 SER . 5504 1 6 69 ALA . 5504 1 7 70 LEU . 5504 1 8 71 SER . 5504 1 9 72 THR . 5504 1 10 73 ASP . 5504 1 11 74 PRO . 5504 1 12 75 LYS . 5504 1 13 76 LEU . 5504 1 14 77 SER . 5504 1 15 78 LEU . 5504 1 16 79 MET . 5504 1 17 80 PRO . 5504 1 18 81 TRP . 5504 1 19 82 PHE . 5504 1 20 83 HIS . 5504 1 21 84 GLY . 5504 1 22 85 LYS . 5504 1 23 86 ILE . 5504 1 24 87 SER . 5504 1 25 88 GLY . 5504 1 26 89 GLN . 5504 1 27 90 GLU . 5504 1 28 91 ALA . 5504 1 29 92 ILE . 5504 1 30 93 GLN . 5504 1 31 94 GLN . 5504 1 32 95 LEU . 5504 1 33 96 GLN . 5504 1 34 97 PRO . 5504 1 35 98 PRO . 5504 1 36 99 GLU . 5504 1 37 100 ASP . 5504 1 38 101 GLY . 5504 1 39 102 LEU . 5504 1 40 103 PHE . 5504 1 41 104 LEU . 5504 1 42 105 VAL . 5504 1 43 106 ARG . 5504 1 44 107 GLU . 5504 1 45 108 SER . 5504 1 46 109 ALA . 5504 1 47 110 ARG . 5504 1 48 111 HIS . 5504 1 49 112 PRO . 5504 1 50 113 GLY . 5504 1 51 114 ASP . 5504 1 52 115 TYR . 5504 1 53 116 VAL . 5504 1 54 117 LEU . 5504 1 55 118 CYS . 5504 1 56 119 VAL . 5504 1 57 120 SER . 5504 1 58 121 PHE . 5504 1 59 122 GLY . 5504 1 60 123 ARG . 5504 1 61 124 ASP . 5504 1 62 125 VAL . 5504 1 63 126 ILE . 5504 1 64 127 HIS . 5504 1 65 128 TYR . 5504 1 66 129 ARG . 5504 1 67 130 VAL . 5504 1 68 131 LEU . 5504 1 69 132 HIS . 5504 1 70 133 ARG . 5504 1 71 134 ASP . 5504 1 72 135 GLY . 5504 1 73 136 HIS . 5504 1 74 137 LEU . 5504 1 75 138 THR . 5504 1 76 139 ILE . 5504 1 77 140 ASP . 5504 1 78 141 GLU . 5504 1 79 142 ALA . 5504 1 80 143 VAL . 5504 1 81 144 CYS . 5504 1 82 145 PHE . 5504 1 83 146 CYS . 5504 1 84 147 ASN . 5504 1 85 148 LEU . 5504 1 86 149 MET . 5504 1 87 150 ASP . 5504 1 88 151 MET . 5504 1 89 152 VAL . 5504 1 90 153 GLU . 5504 1 91 154 HIS . 5504 1 92 155 TYR . 5504 1 93 156 THR . 5504 1 94 157 ARG . 5504 1 95 158 ASP . 5504 1 96 159 LYS . 5504 1 97 160 GLY . 5504 1 98 161 ALA . 5504 1 99 162 ILE . 5504 1 100 163 CYS . 5504 1 101 164 THR . 5504 1 102 165 LYS . 5504 1 103 166 LEU . 5504 1 104 167 VAL . 5504 1 105 168 LYS . 5504 1 106 169 PRO . 5504 1 107 170 LYS . 5504 1 108 171 ARG . 5504 1 109 172 LYS . 5504 1 110 173 GLN . 5504 1 111 174 GLY . 5504 1 112 175 ALA . 5504 1 113 176 LYS . 5504 1 114 177 SER . 5504 1 115 178 ALA . 5504 1 116 179 GLU . 5504 1 117 180 GLU . 5504 1 118 181 GLU . 5504 1 119 182 LEU . 5504 1 120 183 ALA . 5504 1 121 184 LYS . 5504 1 122 185 ALA . 5504 1 123 186 GLY . 5504 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 5504 1 . PRO 2 2 5504 1 . LEU 3 3 5504 1 . GLY 4 4 5504 1 . SER 5 5 5504 1 . ALA 6 6 5504 1 . LEU 7 7 5504 1 . SER 8 8 5504 1 . THR 9 9 5504 1 . ASP 10 10 5504 1 . PRO 11 11 5504 1 . LYS 12 12 5504 1 . LEU 13 13 5504 1 . SER 14 14 5504 1 . LEU 15 15 5504 1 . MET 16 16 5504 1 . PRO 17 17 5504 1 . TRP 18 18 5504 1 . PHE 19 19 5504 1 . HIS 20 20 5504 1 . GLY 21 21 5504 1 . LYS 22 22 5504 1 . ILE 23 23 5504 1 . SER 24 24 5504 1 . GLY 25 25 5504 1 . GLN 26 26 5504 1 . GLU 27 27 5504 1 . ALA 28 28 5504 1 . ILE 29 29 5504 1 . GLN 30 30 5504 1 . GLN 31 31 5504 1 . LEU 32 32 5504 1 . GLN 33 33 5504 1 . PRO 34 34 5504 1 . PRO 35 35 5504 1 . GLU 36 36 5504 1 . ASP 37 37 5504 1 . GLY 38 38 5504 1 . LEU 39 39 5504 1 . PHE 40 40 5504 1 . LEU 41 41 5504 1 . VAL 42 42 5504 1 . ARG 43 43 5504 1 . GLU 44 44 5504 1 . SER 45 45 5504 1 . ALA 46 46 5504 1 . ARG 47 47 5504 1 . HIS 48 48 5504 1 . PRO 49 49 5504 1 . GLY 50 50 5504 1 . ASP 51 51 5504 1 . TYR 52 52 5504 1 . VAL 53 53 5504 1 . LEU 54 54 5504 1 . CYS 55 55 5504 1 . VAL 56 56 5504 1 . SER 57 57 5504 1 . PHE 58 58 5504 1 . GLY 59 59 5504 1 . ARG 60 60 5504 1 . ASP 61 61 5504 1 . VAL 62 62 5504 1 . ILE 63 63 5504 1 . HIS 64 64 5504 1 . TYR 65 65 5504 1 . ARG 66 66 5504 1 . VAL 67 67 5504 1 . LEU 68 68 5504 1 . HIS 69 69 5504 1 . ARG 70 70 5504 1 . ASP 71 71 5504 1 . GLY 72 72 5504 1 . HIS 73 73 5504 1 . LEU 74 74 5504 1 . THR 75 75 5504 1 . ILE 76 76 5504 1 . ASP 77 77 5504 1 . GLU 78 78 5504 1 . ALA 79 79 5504 1 . VAL 80 80 5504 1 . CYS 81 81 5504 1 . PHE 82 82 5504 1 . CYS 83 83 5504 1 . ASN 84 84 5504 1 . LEU 85 85 5504 1 . MET 86 86 5504 1 . ASP 87 87 5504 1 . MET 88 88 5504 1 . VAL 89 89 5504 1 . GLU 90 90 5504 1 . HIS 91 91 5504 1 . TYR 92 92 5504 1 . THR 93 93 5504 1 . ARG 94 94 5504 1 . ASP 95 95 5504 1 . LYS 96 96 5504 1 . GLY 97 97 5504 1 . ALA 98 98 5504 1 . ILE 99 99 5504 1 . CYS 100 100 5504 1 . THR 101 101 5504 1 . LYS 102 102 5504 1 . LEU 103 103 5504 1 . VAL 104 104 5504 1 . LYS 105 105 5504 1 . PRO 106 106 5504 1 . LYS 107 107 5504 1 . ARG 108 108 5504 1 . LYS 109 109 5504 1 . GLN 110 110 5504 1 . GLY 111 111 5504 1 . ALA 112 112 5504 1 . LYS 113 113 5504 1 . SER 114 114 5504 1 . ALA 115 115 5504 1 . GLU 116 116 5504 1 . GLU 117 117 5504 1 . GLU 118 118 5504 1 . LEU 119 119 5504 1 . ALA 120 120 5504 1 . LYS 121 121 5504 1 . ALA 122 122 5504 1 . GLY 123 123 5504 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5504 _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 $CHK_SH2 . 10116 . . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 5504 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 5504 _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 $CHK_SH2 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5504 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5504 _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 'Csk homologous kinase Src homology-2 domain' '[U-99% 13C; U-99% 15N]' . . 1 $CHK_SH2 . . 0.5 . . mM . . . . 5504 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5504 _Sample.ID 2 _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 'Csk homologous kinase Src homology-2 domain' '[U-99% 15N]' . . 1 $CHK_SH2 . . 0.2 . . mM . . . . 5504 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5504 _Sample.ID 3 _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 'Csk homologous kinase Src homology-2 domain' . . . 1 $CHK_SH2 . . 0.2 . . mM . . . . 5504 3 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5504 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.1 n/a 5504 1 temperature 298 0.5 K 5504 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5504 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5504 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5504 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian Inova . 600 . . . 5504 1 2 NMR_spectrometer_2 Varian Inova . 500 . . . 5504 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5504 _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 '1H-1H DQF-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5504 1 2 '1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5504 1 3 '1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5504 1 4 '1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5504 1 5 '1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5504 1 6 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5504 1 7 HNHB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5504 1 8 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5504 1 9 HN(CA)CO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5504 1 10 CBCANH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5504 1 11 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5504 1 12 H(CCO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5504 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5504 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-1H DQF-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5504 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5504 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5504 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5504 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5504 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5504 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNHB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5504 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5504 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HN(CA)CO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5504 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name CBCANH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5504 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5504 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name H(CCO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5504 _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 . . . . . . . . . 5504 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5504 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5504 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5504 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5504 1 . . 2 $sample_2 . 5504 1 . . 3 $sample_3 . 5504 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO CA C 13 64.124 0.05 . . . . . . . . . . 5504 1 2 . 1 1 2 2 PRO HA H 1 4.505 0.02 . . . . . . . . . . 5504 1 3 . 1 1 2 2 PRO CB C 13 31.704 0.05 . . . . . . . . . . 5504 1 4 . 1 1 2 2 PRO HB2 H 1 2.326 0.02 . . . . . . . . . . 5504 1 5 . 1 1 2 2 PRO HB3 H 1 1.960 0.02 . . . . . . . . . . 5504 1 6 . 1 1 2 2 PRO HG2 H 1 2.039 0.02 . 1 . . . . . . . . 5504 1 7 . 1 1 2 2 PRO HG3 H 1 2.039 0.02 . 1 . . . . . . . . 5504 1 8 . 1 1 2 2 PRO HD2 H 1 3.589 0.02 . 1 . . . . . . . . 5504 1 9 . 1 1 2 2 PRO HD3 H 1 3.589 0.02 . 1 . . . . . . . . 5504 1 10 . 1 1 2 2 PRO C C 13 176.523 0.05 . . . . . . . . . . 5504 1 11 . 1 1 3 3 LEU N N 15 122.364 0.05 . . . . . . . . . . 5504 1 12 . 1 1 3 3 LEU H H 1 8.581 0.02 . . . . . . . . . . 5504 1 13 . 1 1 3 3 LEU CA C 13 55.190 0.05 . . . . . . . . . . 5504 1 14 . 1 1 3 3 LEU HA H 1 4.391 0.02 . . . . . . . . . . 5504 1 15 . 1 1 3 3 LEU CB C 13 42.358 0.05 . . . . . . . . . . 5504 1 16 . 1 1 3 3 LEU HB2 H 1 1.699 0.02 . 1 . . . . . . . . 5504 1 17 . 1 1 3 3 LEU HB3 H 1 1.699 0.02 . 1 . . . . . . . . 5504 1 18 . 1 1 3 3 LEU HG H 1 1.649 0.02 . . . . . . . . . . 5504 1 19 . 1 1 3 3 LEU HD11 H 1 0.953 0.02 . 1 . . . . . . . . 5504 1 20 . 1 1 3 3 LEU HD12 H 1 0.953 0.02 . 1 . . . . . . . . 5504 1 21 . 1 1 3 3 LEU HD13 H 1 0.953 0.02 . 1 . . . . . . . . 5504 1 22 . 1 1 3 3 LEU HD21 H 1 0.898 0.02 . 1 . . . . . . . . 5504 1 23 . 1 1 3 3 LEU HD22 H 1 0.898 0.02 . 1 . . . . . . . . 5504 1 24 . 1 1 3 3 LEU HD23 H 1 0.898 0.02 . 1 . . . . . . . . 5504 1 25 . 1 1 3 3 LEU C C 13 177.985 0.05 . . . . . . . . . . 5504 1 26 . 1 1 4 4 GLY N N 15 109.897 0.05 . . . . . . . . . . 5504 1 27 . 1 1 4 4 GLY H H 1 8.452 0.02 . . . . . . . . . . 5504 1 28 . 1 1 4 4 GLY CA C 13 45.566 0.05 . . . . . . . . . . 5504 1 29 . 1 1 4 4 GLY HA2 H 1 4.184 0.02 . 1 . . . . . . . . 5504 1 30 . 1 1 4 4 GLY HA3 H 1 4.184 0.02 . 1 . . . . . . . . 5504 1 31 . 1 1 4 4 GLY C C 13 174.312 0.05 . . . . . . . . . . 5504 1 32 . 1 1 5 5 SER N N 15 115.775 0.05 . . . . . . . . . . 5504 1 33 . 1 1 5 5 SER H H 1 8.256 0.02 . . . . . . . . . . 5504 1 34 . 1 1 5 5 SER CA C 13 60.221 0.05 . . . . . . . . . . 5504 1 35 . 1 1 5 5 SER HA H 1 4.540 0.02 . . . . . . . . . . 5504 1 36 . 1 1 5 5 SER CB C 13 64.470 0.05 . . . . . . . . . . 5504 1 37 . 1 1 5 5 SER HB2 H 1 3.944 0.02 . . . . . . . . . . 5504 1 38 . 1 1 5 5 SER HB3 H 1 3.887 0.02 . . . . . . . . . . 5504 1 39 . 1 1 5 5 SER C C 13 174.445 0.05 . . . . . . . . . . 5504 1 40 . 1 1 6 6 ALA N N 15 125.883 0.05 . . . . . . . . . . 5504 1 41 . 1 1 6 6 ALA H H 1 8.426 0.02 . . . . . . . . . . 5504 1 42 . 1 1 6 6 ALA CA C 13 52.584 0.05 . . . . . . . . . . 5504 1 43 . 1 1 6 6 ALA HA H 1 4.241 0.02 . . . . . . . . . . 5504 1 44 . 1 1 6 6 ALA HB1 H 1 1.462 0.02 . 1 . . . . . . . . 5504 1 45 . 1 1 6 6 ALA HB2 H 1 1.462 0.02 . 1 . . . . . . . . 5504 1 46 . 1 1 6 6 ALA HB3 H 1 1.462 0.02 . 1 . . . . . . . . 5504 1 47 . 1 1 6 6 ALA CB C 13 18.899 0.05 . . . . . . . . . . 5504 1 48 . 1 1 6 6 ALA C C 13 177.513 0.05 . . . . . . . . . . 5504 1 49 . 1 1 7 7 LEU N N 15 120.692 0.05 . . . . . . . . . . 5504 1 50 . 1 1 7 7 LEU H H 1 8.219 0.02 . . . . . . . . . . 5504 1 51 . 1 1 7 7 LEU CA C 13 55.190 0.05 . . . . . . . . . . 5504 1 52 . 1 1 7 7 LEU HA H 1 4.361 0.02 . . . . . . . . . . 5504 1 53 . 1 1 7 7 LEU CB C 13 42.559 0.05 . . . . . . . . . . 5504 1 54 . 1 1 7 7 LEU HB2 H 1 1.662 0.02 . 1 . . . . . . . . 5504 1 55 . 1 1 7 7 LEU HB3 H 1 1.662 0.02 . 1 . . . . . . . . 5504 1 56 . 1 1 7 7 LEU HG H 1 1.698 0.02 . . . . . . . . . . 5504 1 57 . 1 1 7 7 LEU HD11 H 1 0.957 0.02 . 1 . . . . . . . . 5504 1 58 . 1 1 7 7 LEU HD12 H 1 0.957 0.02 . 1 . . . . . . . . 5504 1 59 . 1 1 7 7 LEU HD13 H 1 0.957 0.02 . 1 . . . . . . . . 5504 1 60 . 1 1 7 7 LEU HD21 H 1 0.957 0.02 . 1 . . . . . . . . 5504 1 61 . 1 1 7 7 LEU HD22 H 1 0.957 0.02 . 1 . . . . . . . . 5504 1 62 . 1 1 7 7 LEU HD23 H 1 0.957 0.02 . 1 . . . . . . . . 5504 1 63 . 1 1 7 7 LEU C C 13 177.567 0.05 . . . . . . . . . . 5504 1 64 . 1 1 8 8 SER N N 15 116.118 0.05 . . . . . . . . . . 5504 1 65 . 1 1 8 8 SER H H 1 8.304 0.02 . . . . . . . . . . 5504 1 66 . 1 1 8 8 SER CA C 13 58.198 0.05 . . . . . . . . . . 5504 1 67 . 1 1 8 8 SER HA H 1 4.558 0.02 . . . . . . . . . . 5504 1 68 . 1 1 8 8 SER CB C 13 63.812 0.05 . . . . . . . . . . 5504 1 69 . 1 1 8 8 SER HB2 H 1 4.022 0.02 . . . . . . . . . . 5504 1 70 . 1 1 8 8 SER HB3 H 1 3.906 0.02 . . . . . . . . . . 5504 1 71 . 1 1 8 8 SER C C 13 174.647 0.05 . . . . . . . . . . 5504 1 72 . 1 1 9 9 THR N N 15 116.082 0.05 . . . . . . . . . . 5504 1 73 . 1 1 9 9 THR H H 1 8.144 0.02 . . . . . . . . . . 5504 1 74 . 1 1 9 9 THR CA C 13 61.807 0.05 . . . . . . . . . . 5504 1 75 . 1 1 9 9 THR HA H 1 4.343 0.02 . . . . . . . . . . 5504 1 76 . 1 1 9 9 THR CB C 13 69.827 0.05 . . . . . . . . . . 5504 1 77 . 1 1 9 9 THR HB H 1 4.235 0.02 . . . . . . . . . . 5504 1 78 . 1 1 9 9 THR HG21 H 1 1.224 0.02 . 1 . . . . . . . . 5504 1 79 . 1 1 9 9 THR HG22 H 1 1.224 0.02 . 1 . . . . . . . . 5504 1 80 . 1 1 9 9 THR HG23 H 1 1.224 0.02 . 1 . . . . . . . . 5504 1 81 . 1 1 9 9 THR C C 13 174.009 0.05 . . . . . . . . . . 5504 1 82 . 1 1 10 10 ASP N N 15 125.135 0.05 . . . . . . . . . . 5504 1 83 . 1 1 10 10 ASP H H 1 8.326 0.02 . . . . . . . . . . 5504 1 84 . 1 1 10 10 ASP CA C 13 52.183 0.05 . . . . . . . . . . 5504 1 85 . 1 1 10 10 ASP HA H 1 4.861 0.02 . . . . . . . . . . 5504 1 86 . 1 1 10 10 ASP CB C 13 41.757 0.05 . . . . . . . . . . 5504 1 87 . 1 1 10 10 ASP HB2 H 1 2.759 0.02 . . . . . . . . . . 5504 1 88 . 1 1 10 10 ASP HB3 H 1 2.633 0.02 . . . . . . . . . . 5504 1 89 . 1 1 10 10 ASP C C 13 175.302 0.05 . . . . . . . . . . 5504 1 90 . 1 1 11 11 PRO CA C 13 57.323 0.05 . . . . . . . . . . 5504 1 91 . 1 1 11 11 PRO HA H 1 4.389 0.02 . . . . . . . . . . 5504 1 92 . 1 1 11 11 PRO CB C 13 30.251 0.05 . . . . . . . . . . 5504 1 93 . 1 1 11 11 PRO HB2 H 1 2.348 0.02 . . . . . . . . . . 5504 1 94 . 1 1 11 11 PRO HB3 H 1 2.270 0.02 . . . . . . . . . . 5504 1 95 . 1 1 11 11 PRO HG2 H 1 2.085 0.02 . . . . . . . . . . 5504 1 96 . 1 1 11 11 PRO HG3 H 1 1.952 0.02 . . . . . . . . . . 5504 1 97 . 1 1 11 11 PRO HD2 H 1 3.974 0.02 . . . . . . . . . . 5504 1 98 . 1 1 11 11 PRO HD3 H 1 3.910 0.02 . . . . . . . . . . 5504 1 99 . 1 1 11 11 PRO C C 13 177.228 0.05 . . . . . . . . . . 5504 1 100 . 1 1 12 12 LYS N N 15 118.740 0.05 . . . . . . . . . . 5504 1 101 . 1 1 12 12 LYS H H 1 8.336 0.02 . . . . . . . . . . 5504 1 102 . 1 1 12 12 LYS CA C 13 57.616 0.05 . . . . . . . . . . 5504 1 103 . 1 1 12 12 LYS HA H 1 4.105 0.02 . . . . . . . . . . 5504 1 104 . 1 1 12 12 LYS CB C 13 32.328 0.05 . . . . . . . . . . 5504 1 105 . 1 1 12 12 LYS HB2 H 1 2.048 0.02 . . . . . . . . . . 5504 1 106 . 1 1 12 12 LYS HB3 H 1 1.791 0.02 . . . . . . . . . . 5504 1 107 . 1 1 12 12 LYS HG2 H 1 1.036 0.02 . 1 . . . . . . . . 5504 1 108 . 1 1 12 12 LYS HG3 H 1 1.036 0.02 . 1 . . . . . . . . 5504 1 109 . 1 1 12 12 LYS HD2 H 1 1.489 0.02 . 1 . . . . . . . . 5504 1 110 . 1 1 12 12 LYS HD3 H 1 1.489 0.02 . 1 . . . . . . . . 5504 1 111 . 1 1 12 12 LYS HE2 H 1 2.951 0.02 . 1 . . . . . . . . 5504 1 112 . 1 1 12 12 LYS HE3 H 1 2.951 0.02 . 1 . . . . . . . . 5504 1 113 . 1 1 12 12 LYS C C 13 178.225 0.05 . . . . . . . . . . 5504 1 114 . 1 1 13 13 LEU N N 15 120.499 0.05 . . . . . . . . . . 5504 1 115 . 1 1 13 13 LEU H H 1 7.744 0.02 . . . . . . . . . . 5504 1 116 . 1 1 13 13 LEU CA C 13 57.305 0.05 . . . . . . . . . . 5504 1 117 . 1 1 13 13 LEU HA H 1 3.782 0.02 . . . . . . . . . . 5504 1 118 . 1 1 13 13 LEU CB C 13 41.356 0.05 . . . . . . . . . . 5504 1 119 . 1 1 13 13 LEU HB2 H 1 1.354 0.02 . . . . . . . . . . 5504 1 120 . 1 1 13 13 LEU HB3 H 1 1.118 0.02 . . . . . . . . . . 5504 1 121 . 1 1 13 13 LEU HG H 1 1.024 0.02 . . . . . . . . . . 5504 1 122 . 1 1 13 13 LEU HD11 H 1 0.565 0.02 . 1 . . . . . . . . 5504 1 123 . 1 1 13 13 LEU HD12 H 1 0.565 0.02 . 1 . . . . . . . . 5504 1 124 . 1 1 13 13 LEU HD13 H 1 0.565 0.02 . 1 . . . . . . . . 5504 1 125 . 1 1 13 13 LEU HD21 H 1 0.477 0.02 . 1 . . . . . . . . 5504 1 126 . 1 1 13 13 LEU HD22 H 1 0.477 0.02 . 1 . . . . . . . . 5504 1 127 . 1 1 13 13 LEU HD23 H 1 0.477 0.02 . 1 . . . . . . . . 5504 1 128 . 1 1 13 13 LEU C C 13 178.493 0.05 . . . . . . . . . . 5504 1 129 . 1 1 14 14 SER N N 15 110.831 0.05 . . . . . . . . . . 5504 1 130 . 1 1 14 14 SER H H 1 7.719 0.02 . . . . . . . . . . 5504 1 131 . 1 1 14 14 SER CA C 13 60.604 0.05 . . . . . . . . . . 5504 1 132 . 1 1 14 14 SER HA H 1 4.190 0.02 . . . . . . . . . . 5504 1 133 . 1 1 14 14 SER CB C 13 63.010 0.05 . . . . . . . . . . 5504 1 134 . 1 1 14 14 SER HB2 H 1 3.915 0.02 . 1 . . . . . . . . 5504 1 135 . 1 1 14 14 SER HB3 H 1 3.915 0.02 . 1 . . . . . . . . 5504 1 136 . 1 1 14 14 SER C C 13 175.081 0.05 . . . . . . . . . . 5504 1 137 . 1 1 15 15 LEU N N 15 119.608 0.05 . . . . . . . . . . 5504 1 138 . 1 1 15 15 LEU H H 1 7.361 0.02 . . . . . . . . . . 5504 1 139 . 1 1 15 15 LEU CA C 13 54.388 0.05 . . . . . . . . . . 5504 1 140 . 1 1 15 15 LEU HA H 1 4.322 0.02 . . . . . . . . . . 5504 1 141 . 1 1 15 15 LEU CB C 13 42.358 0.05 . . . . . . . . . . 5504 1 142 . 1 1 15 15 LEU HB2 H 1 1.739 0.02 . . . . . . . . . . 5504 1 143 . 1 1 15 15 LEU HB3 H 1 1.696 0.02 . . . . . . . . . . 5504 1 144 . 1 1 15 15 LEU HG H 1 1.654 0.02 . . . . . . . . . . 5504 1 145 . 1 1 15 15 LEU HD11 H 1 0.913 0.02 . 1 . . . . . . . . 5504 1 146 . 1 1 15 15 LEU HD12 H 1 0.913 0.02 . 1 . . . . . . . . 5504 1 147 . 1 1 15 15 LEU HD13 H 1 0.913 0.02 . 1 . . . . . . . . 5504 1 148 . 1 1 15 15 LEU HD21 H 1 0.832 0.02 . 1 . . . . . . . . 5504 1 149 . 1 1 15 15 LEU HD22 H 1 0.832 0.02 . 1 . . . . . . . . 5504 1 150 . 1 1 15 15 LEU HD23 H 1 0.832 0.02 . 1 . . . . . . . . 5504 1 151 . 1 1 15 15 LEU C C 13 177.682 0.05 . . . . . . . . . . 5504 1 152 . 1 1 16 16 MET N N 15 119.514 0.05 . . . . . . . . . . 5504 1 153 . 1 1 16 16 MET H H 1 7.683 0.02 . . . . . . . . . . 5504 1 154 . 1 1 16 16 MET CA C 13 51.180 0.05 . . . . . . . . . . 5504 1 155 . 1 1 16 16 MET HA H 1 3.980 0.02 . . . . . . . . . . 5504 1 156 . 1 1 16 16 MET CB C 13 31.731 0.05 . . . . . . . . . . 5504 1 157 . 1 1 16 16 MET HB2 H 1 2.137 0.02 . . . . . . . . . . 5504 1 158 . 1 1 16 16 MET HB3 H 1 2.052 0.02 . . . . . . . . . . 5504 1 159 . 1 1 16 16 MET HG2 H 1 2.512 0.02 . . . . . . . . . . 5504 1 160 . 1 1 16 16 MET HG3 H 1 2.453 0.02 . . . . . . . . . . 5504 1 161 . 1 1 16 16 MET HE1 H 1 2.012 0.02 . 1 . . . . . . . . 5504 1 162 . 1 1 16 16 MET HE2 H 1 2.012 0.02 . 1 . . . . . . . . 5504 1 163 . 1 1 16 16 MET HE3 H 1 2.012 0.02 . 1 . . . . . . . . 5504 1 164 . 1 1 16 16 MET C C 13 176.133 0.05 . . . . . . . . . . 5504 1 165 . 1 1 17 17 PRO CA C 13 64.735 0.05 . . . . . . . . . . 5504 1 166 . 1 1 17 17 PRO HA H 1 3.789 0.02 . . . . . . . . . . 5504 1 167 . 1 1 17 17 PRO CB C 13 32.223 0.05 . . . . . . . . . . 5504 1 168 . 1 1 17 17 PRO HB2 H 1 2.244 0.02 . . . . . . . . . . 5504 1 169 . 1 1 17 17 PRO HB3 H 1 2.022 0.02 . . . . . . . . . . 5504 1 170 . 1 1 17 17 PRO HG2 H 1 2.379 0.02 . . . . . . . . . . 5504 1 171 . 1 1 17 17 PRO HG3 H 1 1.407 0.02 . . . . . . . . . . 5504 1 172 . 1 1 17 17 PRO HD2 H 1 4.468 0.02 . . . . . . . . . . 5504 1 173 . 1 1 17 17 PRO HD3 H 1 -0.257 0.02 . . . . . . . . . . 5504 1 174 . 1 1 17 17 PRO C C 13 175.087 0.05 . . . . . . . . . . 5504 1 175 . 1 1 18 18 TRP N N 15 106.704 0.05 . . . . . . . . . . 5504 1 176 . 1 1 18 18 TRP H H 1 5.865 0.02 . . . . . . . . . . 5504 1 177 . 1 1 18 18 TRP CA C 13 52.784 0.05 . . . . . . . . . . 5504 1 178 . 1 1 18 18 TRP HA H 1 4.766 0.02 . . . . . . . . . . 5504 1 179 . 1 1 18 18 TRP CB C 13 30.801 0.05 . . . . . . . . . . 5504 1 180 . 1 1 18 18 TRP HB2 H 1 3.539 0.02 . . . . . . . . . . 5504 1 181 . 1 1 18 18 TRP HB3 H 1 2.707 0.02 . . . . . . . . . . 5504 1 182 . 1 1 18 18 TRP NE1 N 15 134.901 0.05 . . . . . . . . . . 5504 1 183 . 1 1 18 18 TRP HD1 H 1 7.437 0.02 . . . . . . . . . . 5504 1 184 . 1 1 18 18 TRP HE3 H 1 6.814 0.02 . . . . . . . . . . 5504 1 185 . 1 1 18 18 TRP HE1 H 1 11.209 0.02 . . . . . . . . . . 5504 1 186 . 1 1 18 18 TRP HZ3 H 1 7.422 0.02 . . . . . . . . . . 5504 1 187 . 1 1 18 18 TRP HZ2 H 1 7.672 0.02 . . . . . . . . . . 5504 1 188 . 1 1 18 18 TRP HH2 H 1 6.768 0.02 . . . . . . . . . . 5504 1 189 . 1 1 18 18 TRP C C 13 176.217 0.05 . . . . . . . . . . 5504 1 190 . 1 1 19 19 PHE N N 15 123.750 0.05 . . . . . . . . . . 5504 1 191 . 1 1 19 19 PHE H H 1 7.657 0.02 . . . . . . . . . . 5504 1 192 . 1 1 19 19 PHE CA C 13 57.997 0.05 . . . . . . . . . . 5504 1 193 . 1 1 19 19 PHE HA H 1 5.415 0.02 . . . . . . . . . . 5504 1 194 . 1 1 19 19 PHE CB C 13 38.865 0.05 . . . . . . . . . . 5504 1 195 . 1 1 19 19 PHE HB2 H 1 3.137 0.02 . . . . . . . . . . 5504 1 196 . 1 1 19 19 PHE HB3 H 1 2.540 0.02 . . . . . . . . . . 5504 1 197 . 1 1 19 19 PHE HZ H 1 7.876 0.02 . . . . . . . . . . 5504 1 198 . 1 1 19 19 PHE HD1 H 1 7.200 0.02 . 1 . . . . . . . . 5504 1 199 . 1 1 19 19 PHE HD2 H 1 7.200 0.02 . 1 . . . . . . . . 5504 1 200 . 1 1 19 19 PHE HE1 H 1 7.424 0.02 . 1 . . . . . . . . 5504 1 201 . 1 1 19 19 PHE HE2 H 1 7.424 0.02 . 1 . . . . . . . . 5504 1 202 . 1 1 19 19 PHE C C 13 174.898 0.05 . . . . . . . . . . 5504 1 203 . 1 1 20 20 HIS N N 15 126.912 0.05 . . . . . . . . . . 5504 1 204 . 1 1 20 20 HIS H H 1 9.097 0.02 . . . . . . . . . . 5504 1 205 . 1 1 20 20 HIS CA C 13 56.594 0.05 . . . . . . . . . . 5504 1 206 . 1 1 20 20 HIS HA H 1 4.354 0.02 . . . . . . . . . . 5504 1 207 . 1 1 20 20 HIS CB C 13 33.560 0.05 . . . . . . . . . . 5504 1 208 . 1 1 20 20 HIS HB2 H 1 3.284 0.02 . . . . . . . . . . 5504 1 209 . 1 1 20 20 HIS HB3 H 1 2.618 0.02 . . . . . . . . . . 5504 1 210 . 1 1 20 20 HIS HD2 H 1 7.133 0.02 . . . . . . . . . . 5504 1 211 . 1 1 20 20 HIS HE1 H 1 7.441 0.02 . . . . . . . . . . 5504 1 212 . 1 1 20 20 HIS C C 13 174.988 0.05 . . . . . . . . . . 5504 1 213 . 1 1 21 21 GLY N N 15 103.366 0.05 . . . . . . . . . . 5504 1 214 . 1 1 21 21 GLY H H 1 5.295 0.02 . . . . . . . . . . 5504 1 215 . 1 1 21 21 GLY CA C 13 46.970 0.05 . . . . . . . . . . 5504 1 216 . 1 1 21 21 GLY HA2 H 1 3.849 0.02 . . . . . . . . . . 5504 1 217 . 1 1 21 21 GLY HA3 H 1 3.417 0.02 . . . . . . . . . . 5504 1 218 . 1 1 21 21 GLY C C 13 174.356 0.05 . . . . . . . . . . 5504 1 219 . 1 1 22 22 LYS N N 15 127.648 0.05 . . . . . . . . . . 5504 1 220 . 1 1 22 22 LYS H H 1 8.758 0.02 . . . . . . . . . . 5504 1 221 . 1 1 22 22 LYS CA C 13 56.193 0.05 . . . . . . . . . . 5504 1 222 . 1 1 22 22 LYS HA H 1 4.783 0.02 . . . . . . . . . . 5504 1 223 . 1 1 22 22 LYS CB C 13 30.929 0.05 . . . . . . . . . . 5504 1 224 . 1 1 22 22 LYS HB2 H 1 1.880 0.02 . . . . . . . . . . 5504 1 225 . 1 1 22 22 LYS HB3 H 1 1.715 0.02 . . . . . . . . . . 5504 1 226 . 1 1 22 22 LYS HG2 H 1 1.407 0.02 . . . . . . . . . . 5504 1 227 . 1 1 22 22 LYS HG3 H 1 1.208 0.02 . . . . . . . . . . 5504 1 228 . 1 1 22 22 LYS HD2 H 1 1.433 0.02 . 1 . . . . . . . . 5504 1 229 . 1 1 22 22 LYS HD3 H 1 1.433 0.02 . 1 . . . . . . . . 5504 1 230 . 1 1 22 22 LYS HE2 H 1 3.018 0.02 . 1 . . . . . . . . 5504 1 231 . 1 1 22 22 LYS HE3 H 1 3.018 0.02 . 1 . . . . . . . . 5504 1 232 . 1 1 22 22 LYS C C 13 175.940 0.05 . . . . . . . . . . 5504 1 233 . 1 1 23 23 ILE N N 15 118.061 0.05 . . . . . . . . . . 5504 1 234 . 1 1 23 23 ILE H H 1 7.520 0.02 . . . . . . . . . . 5504 1 235 . 1 1 23 23 ILE CA C 13 59.602 0.05 . . . . . . . . . . 5504 1 236 . 1 1 23 23 ILE HA H 1 4.761 0.02 . . . . . . . . . . 5504 1 237 . 1 1 23 23 ILE CB C 13 40.754 0.05 . . . . . . . . . . 5504 1 238 . 1 1 23 23 ILE HB H 1 2.049 0.02 . . . . . . . . . . 5504 1 239 . 1 1 23 23 ILE HG21 H 1 1.042 0.02 . 1 . . . . . . . . 5504 1 240 . 1 1 23 23 ILE HG22 H 1 1.042 0.02 . 1 . . . . . . . . 5504 1 241 . 1 1 23 23 ILE HG23 H 1 1.042 0.02 . 1 . . . . . . . . 5504 1 242 . 1 1 23 23 ILE HG12 H 1 0.881 0.02 . 1 . . . . . . . . 5504 1 243 . 1 1 23 23 ILE HG13 H 1 0.881 0.02 . 1 . . . . . . . . 5504 1 244 . 1 1 23 23 ILE HD11 H 1 0.755 0.02 . 1 . . . . . . . . 5504 1 245 . 1 1 23 23 ILE HD12 H 1 0.755 0.02 . 1 . . . . . . . . 5504 1 246 . 1 1 23 23 ILE HD13 H 1 0.755 0.02 . 1 . . . . . . . . 5504 1 247 . 1 1 23 23 ILE C C 13 175.662 0.05 . . . . . . . . . . 5504 1 248 . 1 1 24 24 SER N N 15 119.930 0.05 . . . . . . . . . . 5504 1 249 . 1 1 24 24 SER H H 1 9.215 0.02 . . . . . . . . . . 5504 1 250 . 1 1 24 24 SER CA C 13 57.195 0.05 . . . . . . . . . . 5504 1 251 . 1 1 24 24 SER HA H 1 4.641 0.02 . . . . . . . . . . 5504 1 252 . 1 1 24 24 SER CB C 13 66.018 0.05 . . . . . . . . . . 5504 1 253 . 1 1 24 24 SER HB2 H 1 4.386 0.02 . . . . . . . . . . 5504 1 254 . 1 1 24 24 SER HB3 H 1 4.015 0.02 . . . . . . . . . . 5504 1 255 . 1 1 24 24 SER C C 13 175.616 0.05 . . . . . . . . . . 5504 1 256 . 1 1 25 25 GLY N N 15 108.827 0.05 . . . . . . . . . . 5504 1 257 . 1 1 25 25 GLY H H 1 9.391 0.02 . . . . . . . . . . 5504 1 258 . 1 1 25 25 GLY CA C 13 47.972 0.05 . . . . . . . . . . 5504 1 259 . 1 1 25 25 GLY HA2 H 1 4.014 0.02 . . . . . . . . . . 5504 1 260 . 1 1 25 25 GLY HA3 H 1 3.692 0.02 . . . . . . . . . . 5504 1 261 . 1 1 25 25 GLY C C 13 176.101 0.05 . . . . . . . . . . 5504 1 262 . 1 1 26 26 GLN N N 15 119.695 0.05 . . . . . . . . . . 5504 1 263 . 1 1 26 26 GLN H H 1 8.235 0.02 . . . . . . . . . . 5504 1 264 . 1 1 26 26 GLN CA C 13 59.000 0.05 . . . . . . . . . . 5504 1 265 . 1 1 26 26 GLN HA H 1 4.098 0.02 . . . . . . . . . . 5504 1 266 . 1 1 26 26 GLN CB C 13 28.122 0.05 . . . . . . . . . . 5504 1 267 . 1 1 26 26 GLN HB2 H 1 2.012 0.02 . . . . . . . . . . 5504 1 268 . 1 1 26 26 GLN HB3 H 1 1.541 0.02 . . . . . . . . . . 5504 1 269 . 1 1 26 26 GLN HG2 H 1 2.437 0.02 . . . . . . . . . . 5504 1 270 . 1 1 26 26 GLN HG3 H 1 2.130 0.02 . . . . . . . . . . 5504 1 271 . 1 1 26 26 GLN NE2 N 15 112.227 0.05 . . . . . . . . . . 5504 1 272 . 1 1 26 26 GLN HE21 H 1 7.529 0.02 . . . . . . . . . . 5504 1 273 . 1 1 26 26 GLN HE22 H 1 6.864 0.02 . . . . . . . . . . 5504 1 274 . 1 1 26 26 GLN C C 13 179.026 0.05 . . . . . . . . . . 5504 1 275 . 1 1 27 27 GLU N N 15 121.174 0.05 . . . . . . . . . . 5504 1 276 . 1 1 27 27 GLU H H 1 8.009 0.02 . . . . . . . . . . 5504 1 277 . 1 1 27 27 GLU CA C 13 56.794 0.05 . . . . . . . . . . 5504 1 278 . 1 1 27 27 GLU HA H 1 4.097 0.02 . . . . . . . . . . 5504 1 279 . 1 1 27 27 GLU CB C 13 29.927 0.05 . . . . . . . . . . 5504 1 280 . 1 1 27 27 GLU HB2 H 1 2.103 0.02 . . . . . . . . . . 5504 1 281 . 1 1 27 27 GLU HB3 H 1 2.007 0.02 . . . . . . . . . . 5504 1 282 . 1 1 27 27 GLU HG2 H 1 2.337 0.02 . 1 . . . . . . . . 5504 1 283 . 1 1 27 27 GLU HG3 H 1 2.337 0.02 . 1 . . . . . . . . 5504 1 284 . 1 1 27 27 GLU C C 13 179.194 0.05 . . . . . . . . . . 5504 1 285 . 1 1 28 28 ALA N N 15 122.243 0.05 . . . . . . . . . . 5504 1 286 . 1 1 28 28 ALA H H 1 8.418 0.02 . . . . . . . . . . 5504 1 287 . 1 1 28 28 ALA CA C 13 55.190 0.05 . . . . . . . . . . 5504 1 288 . 1 1 28 28 ALA HA H 1 3.717 0.02 . . . . . . . . . . 5504 1 289 . 1 1 28 28 ALA HB1 H 1 1.535 0.02 . 1 . . . . . . . . 5504 1 290 . 1 1 28 28 ALA HB2 H 1 1.535 0.02 . 1 . . . . . . . . 5504 1 291 . 1 1 28 28 ALA HB3 H 1 1.535 0.02 . 1 . . . . . . . . 5504 1 292 . 1 1 28 28 ALA CB C 13 19.701 0.05 . . . . . . . . . . 5504 1 293 . 1 1 28 28 ALA C C 13 178.533 0.05 . . . . . . . . . . 5504 1 294 . 1 1 29 29 ILE N N 15 116.357 0.05 . . . . . . . . . . 5504 1 295 . 1 1 29 29 ILE H H 1 7.827 0.02 . . . . . . . . . . 5504 1 296 . 1 1 29 29 ILE CA C 13 65.416 0.05 . . . . . . . . . . 5504 1 297 . 1 1 29 29 ILE HA H 1 3.553 0.02 . . . . . . . . . . 5504 1 298 . 1 1 29 29 ILE CB C 13 38.549 0.05 . . . . . . . . . . 5504 1 299 . 1 1 29 29 ILE HB H 1 1.990 0.02 . . . . . . . . . . 5504 1 300 . 1 1 29 29 ILE HG21 H 1 1.021 0.02 . 1 . . . . . . . . 5504 1 301 . 1 1 29 29 ILE HG22 H 1 1.021 0.02 . 1 . . . . . . . . 5504 1 302 . 1 1 29 29 ILE HG23 H 1 1.021 0.02 . 1 . . . . . . . . 5504 1 303 . 1 1 29 29 ILE HG12 H 1 2.004 0.02 . 1 . . . . . . . . 5504 1 304 . 1 1 29 29 ILE HG13 H 1 2.004 0.02 . 1 . . . . . . . . 5504 1 305 . 1 1 29 29 ILE HD11 H 1 0.909 0.02 . 1 . . . . . . . . 5504 1 306 . 1 1 29 29 ILE HD12 H 1 0.909 0.02 . 1 . . . . . . . . 5504 1 307 . 1 1 29 29 ILE HD13 H 1 0.909 0.02 . 1 . . . . . . . . 5504 1 308 . 1 1 29 29 ILE C C 13 178.531 0.05 . . . . . . . . . . 5504 1 309 . 1 1 30 30 GLN N N 15 116.863 0.05 . . . . . . . . . . 5504 1 310 . 1 1 30 30 GLN H H 1 7.465 0.02 . . . . . . . . . . 5504 1 311 . 1 1 30 30 GLN CA C 13 57.797 0.05 . . . . . . . . . . 5504 1 312 . 1 1 30 30 GLN HA H 1 3.985 0.02 . . . . . . . . . . 5504 1 313 . 1 1 30 30 GLN CB C 13 28.323 0.05 . . . . . . . . . . 5504 1 314 . 1 1 30 30 GLN HB2 H 1 2.171 0.02 . 1 . . . . . . . . 5504 1 315 . 1 1 30 30 GLN HB3 H 1 2.171 0.02 . 1 . . . . . . . . 5504 1 316 . 1 1 30 30 GLN HG2 H 1 2.509 0.02 . . . . . . . . . . 5504 1 317 . 1 1 30 30 GLN HG3 H 1 2.436 0.02 . . . . . . . . . . 5504 1 318 . 1 1 30 30 GLN NE2 N 15 111.726 0.05 . . . . . . . . . . 5504 1 319 . 1 1 30 30 GLN HE21 H 1 7.437 0.02 . . . . . . . . . . 5504 1 320 . 1 1 30 30 GLN HE22 H 1 6.862 0.02 . . . . . . . . . . 5504 1 321 . 1 1 30 30 GLN C C 13 178.487 0.05 . . . . . . . . . . 5504 1 322 . 1 1 31 31 GLN N N 15 116.147 0.05 . . . . . . . . . . 5504 1 323 . 1 1 31 31 GLN H H 1 7.946 0.02 . . . . . . . . . . 5504 1 324 . 1 1 31 31 GLN CA C 13 57.199 0.05 . . . . . . . . . . 5504 1 325 . 1 1 31 31 GLN HA H 1 4.022 0.02 . . . . . . . . . . 5504 1 326 . 1 1 31 31 GLN CB C 13 29.343 0.05 . . . . . . . . . . 5504 1 327 . 1 1 31 31 GLN HB2 H 1 2.235 0.02 . . . . . . . . . . 5504 1 328 . 1 1 31 31 GLN HB3 H 1 2.006 0.02 . . . . . . . . . . 5504 1 329 . 1 1 31 31 GLN HG2 H 1 2.604 0.02 . 1 . . . . . . . . 5504 1 330 . 1 1 31 31 GLN HG3 H 1 2.604 0.02 . 1 . . . . . . . . 5504 1 331 . 1 1 31 31 GLN NE2 N 15 114.234 0.05 . . . . . . . . . . 5504 1 332 . 1 1 31 31 GLN HE21 H 1 7.703 0.02 . . . . . . . . . . 5504 1 333 . 1 1 31 31 GLN HE22 H 1 6.896 0.02 . . . . . . . . . . 5504 1 334 . 1 1 31 31 GLN C C 13 177.764 0.05 . . . . . . . . . . 5504 1 335 . 1 1 32 32 LEU N N 15 121.617 0.05 . . . . . . . . . . 5504 1 336 . 1 1 32 32 LEU H H 1 7.200 0.02 . . . . . . . . . . 5504 1 337 . 1 1 32 32 LEU CA C 13 52.958 0.05 . . . . . . . . . . 5504 1 338 . 1 1 32 32 LEU HA H 1 4.332 0.02 . . . . . . . . . . 5504 1 339 . 1 1 32 32 LEU CB C 13 39.551 0.05 . . . . . . . . . . 5504 1 340 . 1 1 32 32 LEU HB2 H 1 1.692 0.02 . 1 . . . . . . . . 5504 1 341 . 1 1 32 32 LEU HB3 H 1 1.692 0.02 . 1 . . . . . . . . 5504 1 342 . 1 1 32 32 LEU C C 13 173.342 0.05 . . . . . . . . . . 5504 1 343 . 1 1 32 32 LEU HG H 1 1.428 0.02 . . . . . . . . . . 5504 1 344 . 1 1 32 32 LEU HD11 H 1 0.638 0.02 . 1 . . . . . . . . 5504 1 345 . 1 1 32 32 LEU HD12 H 1 0.638 0.02 . 1 . . . . . . . . 5504 1 346 . 1 1 32 32 LEU HD13 H 1 0.638 0.02 . 1 . . . . . . . . 5504 1 347 . 1 1 32 32 LEU HD21 H 1 0.497 0.02 . 1 . . . . . . . . 5504 1 348 . 1 1 32 32 LEU HD22 H 1 0.497 0.02 . 1 . . . . . . . . 5504 1 349 . 1 1 32 32 LEU HD23 H 1 0.497 0.02 . 1 . . . . . . . . 5504 1 350 . 1 1 33 33 GLN N N 15 113.958 0.05 . . . . . . . . . . 5504 1 351 . 1 1 33 33 GLN H H 1 7.183 0.02 . . . . . . . . . . 5504 1 352 . 1 1 33 33 GLN CA C 13 51.381 0.05 . . . . . . . . . . 5504 1 353 . 1 1 33 33 GLN HA H 1 4.358 0.02 . . . . . . . . . . 5504 1 354 . 1 1 33 33 GLN CB C 13 30.729 0.05 . . . . . . . . . . 5504 1 355 . 1 1 33 33 GLN HB2 H 1 1.615 0.02 . 1 . . . . . . . . 5504 1 356 . 1 1 33 33 GLN HB3 H 1 1.615 0.02 . 1 . . . . . . . . 5504 1 357 . 1 1 33 33 GLN HG2 H 1 2.031 0.02 . 1 . . . . . . . . 5504 1 358 . 1 1 33 33 GLN HG3 H 1 2.031 0.02 . 1 . . . . . . . . 5504 1 359 . 1 1 33 33 GLN NE2 N 15 112.307 0.05 . . . . . . . . . . 5504 1 360 . 1 1 33 33 GLN HE21 H 1 7.233 0.02 . . . . . . . . . . 5504 1 361 . 1 1 33 33 GLN HE22 H 1 6.853 0.02 . . . . . . . . . . 5504 1 362 . 1 1 33 33 GLN C C 13 174.827 0.05 . . . . . . . . . . 5504 1 363 . 1 1 34 34 PRO HA H 1 4.548 0.02 . . . . . . . . . . 5504 1 364 . 1 1 34 34 PRO HB2 H 1 2.412 0.02 . . . . . . . . . . 5504 1 365 . 1 1 34 34 PRO HB3 H 1 1.853 0.02 . . . . . . . . . . 5504 1 366 . 1 1 34 34 PRO HG2 H 1 2.142 0.02 . . . . . . . . . . 5504 1 367 . 1 1 34 34 PRO HG3 H 1 1.949 0.02 . . . . . . . . . . 5504 1 368 . 1 1 34 34 PRO HD2 H 1 4.121 0.02 . 1 . . . . . . . . 5504 1 369 . 1 1 34 34 PRO HD3 H 1 4.121 0.02 . 1 . . . . . . . . 5504 1 370 . 1 1 35 35 PRO CA C 13 63.561 0.05 . . . . . . . . . . 5504 1 371 . 1 1 35 35 PRO HA H 1 4.190 0.02 . . . . . . . . . . 5504 1 372 . 1 1 35 35 PRO CB C 13 32.489 0.05 . . . . . . . . . . 5504 1 373 . 1 1 35 35 PRO HB2 H 1 2.281 0.02 . . . . . . . . . . 5504 1 374 . 1 1 35 35 PRO HB3 H 1 2.019 0.02 . . . . . . . . . . 5504 1 375 . 1 1 35 35 PRO HG2 H 1 1.782 0.02 . 1 . . . . . . . . 5504 1 376 . 1 1 35 35 PRO HG3 H 1 1.782 0.02 . 1 . . . . . . . . 5504 1 377 . 1 1 35 35 PRO HD2 H 1 3.589 0.02 . 1 . . . . . . . . 5504 1 378 . 1 1 35 35 PRO HD3 H 1 3.589 0.02 . 1 . . . . . . . . 5504 1 379 . 1 1 35 35 PRO C C 13 179.334 0.05 . . . . . . . . . . 5504 1 380 . 1 1 36 36 GLU N N 15 121.560 0.05 . . . . . . . . . . 5504 1 381 . 1 1 36 36 GLU H H 1 7.170 0.02 . . . . . . . . . . 5504 1 382 . 1 1 36 36 GLU CA C 13 56.135 0.05 . . . . . . . . . . 5504 1 383 . 1 1 36 36 GLU HA H 1 4.266 0.02 . . . . . . . . . . 5504 1 384 . 1 1 36 36 GLU CB C 13 33.099 0.05 . . . . . . . . . . 5504 1 385 . 1 1 36 36 GLU HB2 H 1 1.974 0.02 . 1 . . . . . . . . 5504 1 386 . 1 1 36 36 GLU HB3 H 1 1.974 0.02 . 1 . . . . . . . . 5504 1 387 . 1 1 36 36 GLU HG2 H 1 2.139 0.02 . 1 . . . . . . . . 5504 1 388 . 1 1 36 36 GLU HG3 H 1 2.139 0.02 . 1 . . . . . . . . 5504 1 389 . 1 1 36 36 GLU C C 13 174.708 0.05 . . . . . . . . . . 5504 1 390 . 1 1 37 37 ASP N N 15 126.304 0.05 . . . . . . . . . . 5504 1 391 . 1 1 37 37 ASP H H 1 8.952 0.02 . . . . . . . . . . 5504 1 392 . 1 1 37 37 ASP CA C 13 56.015 0.05 . . . . . . . . . . 5504 1 393 . 1 1 37 37 ASP HA H 1 4.831 0.02 . . . . . . . . . . 5504 1 394 . 1 1 37 37 ASP CB C 13 39.752 0.05 . . . . . . . . . . 5504 1 395 . 1 1 37 37 ASP HB2 H 1 2.808 0.02 . . . . . . . . . . 5504 1 396 . 1 1 37 37 ASP HB3 H 1 2.777 0.02 . . . . . . . . . . 5504 1 397 . 1 1 37 37 ASP C C 13 178.447 0.05 . . . . . . . . . . 5504 1 398 . 1 1 38 38 GLY N N 15 109.666 0.05 . . . . . . . . . . 5504 1 399 . 1 1 38 38 GLY H H 1 9.266 0.02 . . . . . . . . . . 5504 1 400 . 1 1 38 38 GLY CA C 13 46.168 0.05 . . . . . . . . . . 5504 1 401 . 1 1 38 38 GLY HA2 H 1 4.553 0.02 . . . . . . . . . . 5504 1 402 . 1 1 38 38 GLY HA3 H 1 3.554 0.02 . . . . . . . . . . 5504 1 403 . 1 1 38 38 GLY C C 13 174.778 0.05 . . . . . . . . . . 5504 1 404 . 1 1 39 39 LEU N N 15 127.311 0.05 . . . . . . . . . . 5504 1 405 . 1 1 39 39 LEU H H 1 8.198 0.02 . . . . . . . . . . 5504 1 406 . 1 1 39 39 LEU CA C 13 54.990 0.05 . . . . . . . . . . 5504 1 407 . 1 1 39 39 LEU HA H 1 5.618 0.02 . . . . . . . . . . 5504 1 408 . 1 1 39 39 LEU CB C 13 44.564 0.05 . . . . . . . . . . 5504 1 409 . 1 1 39 39 LEU HB2 H 1 2.160 0.02 . 1 . . . . . . . . 5504 1 410 . 1 1 39 39 LEU HB3 H 1 2.160 0.02 . 1 . . . . . . . . 5504 1 411 . 1 1 39 39 LEU HG H 1 1.529 0.02 . . . . . . . . . . 5504 1 412 . 1 1 39 39 LEU HD11 H 1 0.870 0.02 . 1 . . . . . . . . 5504 1 413 . 1 1 39 39 LEU HD12 H 1 0.870 0.02 . 1 . . . . . . . . 5504 1 414 . 1 1 39 39 LEU HD13 H 1 0.870 0.02 . 1 . . . . . . . . 5504 1 415 . 1 1 39 39 LEU HD21 H 1 0.870 0.02 . 1 . . . . . . . . 5504 1 416 . 1 1 39 39 LEU HD22 H 1 0.870 0.02 . 1 . . . . . . . . 5504 1 417 . 1 1 39 39 LEU HD23 H 1 0.870 0.02 . 1 . . . . . . . . 5504 1 418 . 1 1 39 39 LEU C C 13 176.812 0.05 . . . . . . . . . . 5504 1 419 . 1 1 40 40 PHE N N 15 122.665 0.05 . . . . . . . . . . 5504 1 420 . 1 1 40 40 PHE H H 1 8.369 0.02 . . . . . . . . . . 5504 1 421 . 1 1 40 40 PHE CA C 13 56.027 0.05 . . . . . . . . . . 5504 1 422 . 1 1 40 40 PHE HA H 1 6.095 0.02 . . . . . . . . . . 5504 1 423 . 1 1 40 40 PHE CB C 13 44.954 0.05 . . . . . . . . . . 5504 1 424 . 1 1 40 40 PHE HB2 H 1 3.121 0.02 . . . . . . . . . . 5504 1 425 . 1 1 40 40 PHE HB3 H 1 2.789 0.02 . . . . . . . . . . 5504 1 426 . 1 1 40 40 PHE HD1 H 1 7.589 0.02 . . . . . . . . . . 5504 1 427 . 1 1 40 40 PHE HE1 H 1 6.804 0.02 . . . . . . . . . . 5504 1 428 . 1 1 40 40 PHE HZ H 1 6.534 0.02 . . . . . . . . . . 5504 1 429 . 1 1 40 40 PHE HE2 H 1 6.739 0.02 . . . . . . . . . . 5504 1 430 . 1 1 40 40 PHE HD2 H 1 6.202 0.02 . . . . . . . . . . 5504 1 431 . 1 1 40 40 PHE C C 13 172.020 0.05 . . . . . . . . . . 5504 1 432 . 1 1 41 41 LEU N N 15 113.467 0.05 . . . . . . . . . . 5504 1 433 . 1 1 41 41 LEU H H 1 9.075 0.02 . . . . . . . . . . 5504 1 434 . 1 1 41 41 LEU CA C 13 54.589 0.05 . . . . . . . . . . 5504 1 435 . 1 1 41 41 LEU HA H 1 4.987 0.02 . . . . . . . . . . 5504 1 436 . 1 1 41 41 LEU CB C 13 44.862 0.05 . . . . . . . . . . 5504 1 437 . 1 1 41 41 LEU HB2 H 1 1.777 0.02 . 1 . . . . . . . . 5504 1 438 . 1 1 41 41 LEU HB3 H 1 1.777 0.02 . 1 . . . . . . . . 5504 1 439 . 1 1 41 41 LEU HG H 1 1.662 0.02 . . . . . . . . . . 5504 1 440 . 1 1 41 41 LEU HD11 H 1 0.592 0.02 . 1 . . . . . . . . 5504 1 441 . 1 1 41 41 LEU HD12 H 1 0.592 0.02 . 1 . . . . . . . . 5504 1 442 . 1 1 41 41 LEU HD13 H 1 0.592 0.02 . 1 . . . . . . . . 5504 1 443 . 1 1 41 41 LEU HD21 H 1 0.105 0.02 . 1 . . . . . . . . 5504 1 444 . 1 1 41 41 LEU HD22 H 1 0.105 0.02 . 1 . . . . . . . . 5504 1 445 . 1 1 41 41 LEU HD23 H 1 0.105 0.02 . 1 . . . . . . . . 5504 1 446 . 1 1 41 41 LEU C C 13 174.628 0.05 . . . . . . . . . . 5504 1 447 . 1 1 42 42 VAL N N 15 119.610 0.05 . . . . . . . . . . 5504 1 448 . 1 1 42 42 VAL H H 1 9.469 0.02 . . . . . . . . . . 5504 1 449 . 1 1 42 42 VAL CA C 13 61.005 0.05 . . . . . . . . . . 5504 1 450 . 1 1 42 42 VAL HA H 1 5.442 0.02 . . . . . . . . . . 5504 1 451 . 1 1 42 42 VAL CB C 13 35.140 0.05 . . . . . . . . . . 5504 1 452 . 1 1 42 42 VAL HB H 1 2.472 0.02 . . . . . . . . . . 5504 1 453 . 1 1 42 42 VAL HG11 H 1 1.348 0.02 . 1 . . . . . . . . 5504 1 454 . 1 1 42 42 VAL HG12 H 1 1.348 0.02 . 1 . . . . . . . . 5504 1 455 . 1 1 42 42 VAL HG13 H 1 1.348 0.02 . 1 . . . . . . . . 5504 1 456 . 1 1 42 42 VAL HG21 H 1 1.020 0.02 . 1 . . . . . . . . 5504 1 457 . 1 1 42 42 VAL HG22 H 1 1.020 0.02 . 1 . . . . . . . . 5504 1 458 . 1 1 42 42 VAL HG23 H 1 1.020 0.02 . 1 . . . . . . . . 5504 1 459 . 1 1 42 42 VAL C C 13 173.568 0.05 . . . . . . . . . . 5504 1 460 . 1 1 43 43 ARG N N 15 124.045 0.05 . . . . . . . . . . 5504 1 461 . 1 1 43 43 ARG H H 1 9.379 0.02 . . . . . . . . . . 5504 1 462 . 1 1 43 43 ARG CA C 13 52.383 0.05 . . . . . . . . . . 5504 1 463 . 1 1 43 43 ARG HA H 1 5.362 0.02 . . . . . . . . . . 5504 1 464 . 1 1 43 43 ARG CB C 13 34.833 0.05 . . . . . . . . . . 5504 1 465 . 1 1 43 43 ARG HB2 H 1 2.305 0.02 . . . . . . . . . . 5504 1 466 . 1 1 43 43 ARG HB3 H 1 1.291 0.02 . . . . . . . . . . 5504 1 467 . 1 1 43 43 ARG HG2 H 1 1.730 0.02 . . . . . . . . . . 5504 1 468 . 1 1 43 43 ARG HG3 H 1 1.372 0.02 . . . . . . . . . . 5504 1 469 . 1 1 43 43 ARG HD2 H 1 4.380 0.02 . . . . . . . . . . 5504 1 470 . 1 1 43 43 ARG HD3 H 1 2.928 0.02 . . . . . . . . . . 5504 1 471 . 1 1 43 43 ARG C C 13 173.901 0.05 . . . . . . . . . . 5504 1 472 . 1 1 44 44 GLU N N 15 122.331 0.05 . . . . . . . . . . 5504 1 473 . 1 1 44 44 GLU H H 1 8.477 0.02 . . . . . . . . . . 5504 1 474 . 1 1 44 44 GLU CA C 13 55.305 0.05 . . . . . . . . . . 5504 1 475 . 1 1 44 44 GLU HA H 1 4.851 0.02 . . . . . . . . . . 5504 1 476 . 1 1 44 44 GLU CB C 13 32.533 0.05 . . . . . . . . . . 5504 1 477 . 1 1 44 44 GLU HB2 H 1 1.951 0.02 . 1 . . . . . . . . 5504 1 478 . 1 1 44 44 GLU HB3 H 1 1.951 0.02 . 1 . . . . . . . . 5504 1 479 . 1 1 44 44 GLU HG2 H 1 2.559 0.02 . . . . . . . . . . 5504 1 480 . 1 1 44 44 GLU HG3 H 1 2.225 0.02 . . . . . . . . . . 5504 1 481 . 1 1 44 44 GLU C C 13 175.296 0.05 . . . . . . . . . . 5504 1 482 . 1 1 45 45 SER N N 15 116.263 0.05 . . . . . . . . . . 5504 1 483 . 1 1 45 45 SER H H 1 8.056 0.02 . . . . . . . . . . 5504 1 484 . 1 1 45 45 SER CA C 13 57.596 0.05 . . . . . . . . . . 5504 1 485 . 1 1 45 45 SER HA H 1 4.467 0.02 . . . . . . . . . . 5504 1 486 . 1 1 45 45 SER CB C 13 63.612 0.05 . . . . . . . . . . 5504 1 487 . 1 1 45 45 SER HB2 H 1 3.973 0.02 . . . . . . . . . . 5504 1 488 . 1 1 45 45 SER HB3 H 1 3.706 0.02 . . . . . . . . . . 5504 1 489 . 1 1 45 45 SER C C 13 175.345 0.05 . . . . . . . . . . 5504 1 490 . 1 1 46 46 ALA N N 15 131.586 0.05 . . . . . . . . . . 5504 1 491 . 1 1 46 46 ALA H H 1 9.689 0.02 . . . . . . . . . . 5504 1 492 . 1 1 46 46 ALA CA C 13 53.473 0.05 . . . . . . . . . . 5504 1 493 . 1 1 46 46 ALA HA H 1 4.790 0.02 . . . . . . . . . . 5504 1 494 . 1 1 46 46 ALA CB C 13 19.478 0.05 . . . . . . . . . . 5504 1 495 . 1 1 46 46 ALA HB1 H 1 1.430 0.02 . 1 . . . . . . . . 5504 1 496 . 1 1 46 46 ALA HB2 H 1 1.430 0.02 . 1 . . . . . . . . 5504 1 497 . 1 1 46 46 ALA HB3 H 1 1.430 0.02 . 1 . . . . . . . . 5504 1 498 . 1 1 46 46 ALA C C 13 177.953 0.05 . . . . . . . . . . 5504 1 499 . 1 1 47 47 ARG N N 15 117.703 0.05 . . . . . . . . . . 5504 1 500 . 1 1 47 47 ARG H H 1 8.345 0.02 . . . . . . . . . . 5504 1 501 . 1 1 47 47 ARG CA C 13 57.362 0.05 . . . . . . . . . . 5504 1 502 . 1 1 47 47 ARG HA H 1 4.039 0.02 . . . . . . . . . . 5504 1 503 . 1 1 47 47 ARG CB C 13 31.176 0.05 . . . . . . . . . . 5504 1 504 . 1 1 47 47 ARG HB2 H 1 1.648 0.02 . 1 . . . . . . . . 5504 1 505 . 1 1 47 47 ARG HB3 H 1 1.648 0.02 . 1 . . . . . . . . 5504 1 506 . 1 1 47 47 ARG HG2 H 1 1.427 0.02 . 1 . . . . . . . . 5504 1 507 . 1 1 47 47 ARG HG3 H 1 1.427 0.02 . 1 . . . . . . . . 5504 1 508 . 1 1 47 47 ARG HD2 H 1 3.135 0.02 . 1 . . . . . . . . 5504 1 509 . 1 1 47 47 ARG HD3 H 1 3.135 0.02 . 1 . . . . . . . . 5504 1 510 . 1 1 47 47 ARG C C 13 176.211 0.05 . . . . . . . . . . 5504 1 511 . 1 1 48 48 HIS N N 15 118.292 0.05 . . . . . . . . . . 5504 1 512 . 1 1 48 48 HIS H H 1 7.823 0.02 . . . . . . . . . . 5504 1 513 . 1 1 48 48 HIS CA C 13 52.183 0.05 . . . . . . . . . . 5504 1 514 . 1 1 48 48 HIS HA H 1 4.964 0.02 . . . . . . . . . . 5504 1 515 . 1 1 48 48 HIS CB C 13 29.526 0.05 . . . . . . . . . . 5504 1 516 . 1 1 48 48 HIS HB2 H 1 3.040 0.02 . 1 . . . . . . . . 5504 1 517 . 1 1 48 48 HIS HB3 H 1 3.040 0.02 . 1 . . . . . . . . 5504 1 518 . 1 1 48 48 HIS HD2 H 1 7.014 0.02 . . . . . . . . . . 5504 1 519 . 1 1 48 48 HIS HE1 H 1 7.939 0.02 . . . . . . . . . . 5504 1 520 . 1 1 48 48 HIS C C 13 170.554 0.05 . . . . . . . . . . 5504 1 521 . 1 1 49 49 PRO CA C 13 64.735 0.05 . . . . . . . . . . 5504 1 522 . 1 1 49 49 PRO HA H 1 4.375 0.02 . . . . . . . . . . 5504 1 523 . 1 1 49 49 PRO CB C 13 32.223 0.05 . . . . . . . . . . 5504 1 524 . 1 1 49 49 PRO HB2 H 1 2.323 0.02 . . . . . . . . . . 5504 1 525 . 1 1 49 49 PRO HB3 H 1 2.054 0.02 . . . . . . . . . . 5504 1 526 . 1 1 49 49 PRO HG2 H 1 1.891 0.02 . 1 . . . . . . . . 5504 1 527 . 1 1 49 49 PRO HG3 H 1 1.891 0.02 . 1 . . . . . . . . 5504 1 528 . 1 1 49 49 PRO HD2 H 1 3.979 0.02 . . . . . . . . . . 5504 1 529 . 1 1 49 49 PRO HD3 H 1 3.614 0.02 . . . . . . . . . . 5504 1 530 . 1 1 49 49 PRO C C 13 175.054 0.05 . . . . . . . . . . 5504 1 531 . 1 1 50 50 GLY N N 15 114.967 0.05 . . . . . . . . . . 5504 1 532 . 1 1 50 50 GLY H H 1 9.420 0.02 . . . . . . . . . . 5504 1 533 . 1 1 50 50 GLY CA C 13 45.165 0.05 . . . . . . . . . . 5504 1 534 . 1 1 50 50 GLY HA2 H 1 3.409 0.02 . . . . . . . . . . 5504 1 535 . 1 1 50 50 GLY HA3 H 1 4.244 0.02 . . . . . . . . . . 5504 1 536 . 1 1 50 50 GLY C C 13 172.794 0.05 . . . . . . . . . . 5504 1 537 . 1 1 51 51 ASP N N 15 119.948 0.05 . . . . . . . . . . 5504 1 538 . 1 1 51 51 ASP H H 1 7.937 0.02 . . . . . . . . . . 5504 1 539 . 1 1 51 51 ASP CA C 13 52.985 0.05 . . . . . . . . . . 5504 1 540 . 1 1 51 51 ASP HA H 1 5.140 0.02 . . . . . . . . . . 5504 1 541 . 1 1 51 51 ASP CB C 13 41.155 0.05 . . . . . . . . . . 5504 1 542 . 1 1 51 51 ASP HB2 H 1 3.099 0.02 . . . . . . . . . . 5504 1 543 . 1 1 51 51 ASP HB3 H 1 2.946 0.02 . . . . . . . . . . 5504 1 544 . 1 1 51 51 ASP C C 13 175.937 0.05 . . . . . . . . . . 5504 1 545 . 1 1 52 52 TYR N N 15 118.205 0.05 . . . . . . . . . . 5504 1 546 . 1 1 52 52 TYR H H 1 8.745 0.02 . . . . . . . . . . 5504 1 547 . 1 1 52 52 TYR CA C 13 56.594 0.05 . . . . . . . . . . 5504 1 548 . 1 1 52 52 TYR HA H 1 5.521 0.02 . . . . . . . . . . 5504 1 549 . 1 1 52 52 TYR CB C 13 41.692 0.05 . . . . . . . . . . 5504 1 550 . 1 1 52 52 TYR HB2 H 1 3.266 0.02 . . . . . . . . . . 5504 1 551 . 1 1 52 52 TYR HB3 H 1 2.581 0.02 . . . . . . . . . . 5504 1 552 . 1 1 52 52 TYR HE1 H 1 6.876 0.02 . 1 . . . . . . . . 5504 1 553 . 1 1 52 52 TYR HE2 H 1 6.876 0.02 . 1 . . . . . . . . 5504 1 554 . 1 1 52 52 TYR HD1 H 1 7.067 0.02 . 1 . . . . . . . . 5504 1 555 . 1 1 52 52 TYR HD2 H 1 7.067 0.02 . 1 . . . . . . . . 5504 1 556 . 1 1 52 52 TYR C C 13 174.706 0.05 . . . . . . . . . . 5504 1 557 . 1 1 53 53 VAL N N 15 120.701 0.05 . . . . . . . . . . 5504 1 558 . 1 1 53 53 VAL H H 1 9.399 0.02 . . . . . . . . . . 5504 1 559 . 1 1 53 53 VAL CA C 13 61.607 0.05 . . . . . . . . . . 5504 1 560 . 1 1 53 53 VAL HA H 1 4.947 0.02 . . . . . . . . . . 5504 1 561 . 1 1 53 53 VAL CB C 13 35.541 0.05 . . . . . . . . . . 5504 1 562 . 1 1 53 53 VAL HB H 1 1.874 0.02 . . . . . . . . . . 5504 1 563 . 1 1 53 53 VAL HG11 H 1 1.061 0.02 . 1 . . . . . . . . 5504 1 564 . 1 1 53 53 VAL HG12 H 1 1.061 0.02 . 1 . . . . . . . . 5504 1 565 . 1 1 53 53 VAL HG13 H 1 1.061 0.02 . 1 . . . . . . . . 5504 1 566 . 1 1 53 53 VAL HG21 H 1 0.899 0.02 . 1 . . . . . . . . 5504 1 567 . 1 1 53 53 VAL HG22 H 1 0.899 0.02 . 1 . . . . . . . . 5504 1 568 . 1 1 53 53 VAL HG23 H 1 0.899 0.02 . 1 . . . . . . . . 5504 1 569 . 1 1 53 53 VAL C C 13 174.735 0.05 . . . . . . . . . . 5504 1 570 . 1 1 54 54 LEU N N 15 129.853 0.05 . . . . . . . . . . 5504 1 571 . 1 1 54 54 LEU H H 1 9.372 0.02 . . . . . . . . . . 5504 1 572 . 1 1 54 54 LEU CA C 13 54.063 0.05 . . . . . . . . . . 5504 1 573 . 1 1 54 54 LEU HA H 1 5.028 0.02 . . . . . . . . . . 5504 1 574 . 1 1 54 54 LEU CB C 13 44.579 0.05 . . . . . . . . . . 5504 1 575 . 1 1 54 54 LEU HB2 H 1 2.089 0.02 . . . . . . . . . . 5504 1 576 . 1 1 54 54 LEU HB3 H 1 1.104 0.02 . . . . . . . . . . 5504 1 577 . 1 1 54 54 LEU HG H 1 1.533 0.02 . . . . . . . . . . 5504 1 578 . 1 1 54 54 LEU HD11 H 1 0.749 0.02 . 1 . . . . . . . . 5504 1 579 . 1 1 54 54 LEU HD12 H 1 0.749 0.02 . 1 . . . . . . . . 5504 1 580 . 1 1 54 54 LEU HD13 H 1 0.749 0.02 . 1 . . . . . . . . 5504 1 581 . 1 1 54 54 LEU HD21 H 1 0.475 0.02 . 1 . . . . . . . . 5504 1 582 . 1 1 54 54 LEU HD22 H 1 0.475 0.02 . 1 . . . . . . . . 5504 1 583 . 1 1 54 54 LEU HD23 H 1 0.475 0.02 . 1 . . . . . . . . 5504 1 584 . 1 1 54 54 LEU C C 13 174.372 0.05 . . . . . . . . . . 5504 1 585 . 1 1 55 55 CYS N N 15 127.600 0.05 . . . . . . . . . . 5504 1 586 . 1 1 55 55 CYS H H 1 9.268 0.02 . . . . . . . . . . 5504 1 587 . 1 1 55 55 CYS CA C 13 57.195 0.05 . . . . . . . . . . 5504 1 588 . 1 1 55 55 CYS HA H 1 5.212 0.02 . . . . . . . . . . 5504 1 589 . 1 1 55 55 CYS CB C 13 29.726 0.05 . . . . . . . . . . 5504 1 590 . 1 1 55 55 CYS HB2 H 1 2.445 0.02 . . . . . . . . . . 5504 1 591 . 1 1 55 55 CYS HB3 H 1 2.343 0.02 . . . . . . . . . . 5504 1 592 . 1 1 55 55 CYS C C 13 173.078 0.05 . . . . . . . . . . 5504 1 593 . 1 1 56 56 VAL N N 15 122.243 0.05 . . . . . . . . . . 5504 1 594 . 1 1 56 56 VAL H H 1 9.030 0.02 . . . . . . . . . . 5504 1 595 . 1 1 56 56 VAL CA C 13 59.602 0.05 . . . . . . . . . . 5504 1 596 . 1 1 56 56 VAL HA H 1 5.021 0.02 . . . . . . . . . . 5504 1 597 . 1 1 56 56 VAL CB C 13 36.142 0.05 . . . . . . . . . . 5504 1 598 . 1 1 56 56 VAL HB H 1 1.867 0.02 . . . . . . . . . . 5504 1 599 . 1 1 56 56 VAL HG11 H 1 1.015 0.02 . 1 . . . . . . . . 5504 1 600 . 1 1 56 56 VAL HG12 H 1 1.015 0.02 . 1 . . . . . . . . 5504 1 601 . 1 1 56 56 VAL HG13 H 1 1.015 0.02 . 1 . . . . . . . . 5504 1 602 . 1 1 56 56 VAL HG21 H 1 0.883 0.02 . 1 . . . . . . . . 5504 1 603 . 1 1 56 56 VAL HG22 H 1 0.883 0.02 . 1 . . . . . . . . 5504 1 604 . 1 1 56 56 VAL HG23 H 1 0.883 0.02 . 1 . . . . . . . . 5504 1 605 . 1 1 56 56 VAL C C 13 173.835 0.05 . . . . . . . . . . 5504 1 606 . 1 1 57 57 SER N N 15 121.174 0.05 . . . . . . . . . . 5504 1 607 . 1 1 57 57 SER H H 1 9.091 0.02 . . . . . . . . . . 5504 1 608 . 1 1 57 57 SER CA C 13 57.396 0.05 . . . . . . . . . . 5504 1 609 . 1 1 57 57 SER HA H 1 5.209 0.02 . . . . . . . . . . 5504 1 610 . 1 1 57 57 SER CB C 13 64.414 0.05 . . . . . . . . . . 5504 1 611 . 1 1 57 57 SER HB2 H 1 4.749 0.02 . . . . . . . . . . 5504 1 612 . 1 1 57 57 SER HB3 H 1 3.731 0.02 . . . . . . . . . . 5504 1 613 . 1 1 57 57 SER C C 13 174.486 0.05 . . . . . . . . . . 5504 1 614 . 1 1 58 58 PHE N N 15 129.154 0.05 . . . . . . . . . . 5504 1 615 . 1 1 58 58 PHE H H 1 9.241 0.02 . . . . . . . . . . 5504 1 616 . 1 1 58 58 PHE CA C 13 58.398 0.05 . . . . . . . . . . 5504 1 617 . 1 1 58 58 PHE HA H 1 5.061 0.02 . . . . . . . . . . 5504 1 618 . 1 1 58 58 PHE CB C 13 42.559 0.05 . . . . . . . . . . 5504 1 619 . 1 1 58 58 PHE HB2 H 1 3.258 0.02 . . . . . . . . . . 5504 1 620 . 1 1 58 58 PHE HB3 H 1 2.752 0.02 . . . . . . . . . . 5504 1 621 . 1 1 58 58 PHE HZ H 1 7.347 0.02 . . . . . . . . . . 5504 1 622 . 1 1 58 58 PHE HD1 H 1 7.123 0.02 . 1 . . . . . . . . 5504 1 623 . 1 1 58 58 PHE HD2 H 1 7.123 0.02 . 1 . . . . . . . . 5504 1 624 . 1 1 58 58 PHE HE1 H 1 7.405 0.02 . 1 . . . . . . . . 5504 1 625 . 1 1 58 58 PHE HE2 H 1 7.405 0.02 . 1 . . . . . . . . 5504 1 626 . 1 1 58 58 PHE C C 13 176.568 0.05 . . . . . . . . . . 5504 1 627 . 1 1 59 59 GLY N N 15 121.460 0.05 . . . . . . . . . . 5504 1 628 . 1 1 59 59 GLY H H 1 9.307 0.02 . . . . . . . . . . 5504 1 629 . 1 1 59 59 GLY CA C 13 47.170 0.05 . . . . . . . . . . 5504 1 630 . 1 1 59 59 GLY HA2 H 1 3.648 0.02 . . . . . . . . . . 5504 1 631 . 1 1 59 59 GLY HA3 H 1 3.446 0.02 . . . . . . . . . . 5504 1 632 . 1 1 59 59 GLY C C 13 175.223 0.05 . . . . . . . . . . 5504 1 633 . 1 1 60 60 ARG N N 15 112.433 0.05 . . . . . . . . . . 5504 1 634 . 1 1 60 60 ARG H H 1 8.759 0.02 . . . . . . . . . . 5504 1 635 . 1 1 60 60 ARG CA C 13 57.544 0.05 . . . . . . . . . . 5504 1 636 . 1 1 60 60 ARG HA H 1 3.675 0.02 . . . . . . . . . . 5504 1 637 . 1 1 60 60 ARG CB C 13 27.922 0.05 . . . . . . . . . . 5504 1 638 . 1 1 60 60 ARG HB2 H 1 2.184 0.02 . . . . . . . . . . 5504 1 639 . 1 1 60 60 ARG HB3 H 1 2.034 0.02 . . . . . . . . . . 5504 1 640 . 1 1 60 60 ARG HG2 H 1 1.554 0.02 . 1 . . . . . . . . 5504 1 641 . 1 1 60 60 ARG HG3 H 1 1.554 0.02 . 1 . . . . . . . . 5504 1 642 . 1 1 60 60 ARG HD2 H 1 3.239 0.02 . 1 . . . . . . . . 5504 1 643 . 1 1 60 60 ARG HD3 H 1 3.239 0.02 . 1 . . . . . . . . 5504 1 644 . 1 1 60 60 ARG C C 13 174.214 0.05 . . . . . . . . . . 5504 1 645 . 1 1 61 61 ASP N N 15 121.466 0.05 . . . . . . . . . . 5504 1 646 . 1 1 61 61 ASP H H 1 7.817 0.02 . . . . . . . . . . 5504 1 647 . 1 1 61 61 ASP CA C 13 52.383 0.05 . . . . . . . . . . 5504 1 648 . 1 1 61 61 ASP HA H 1 5.055 0.02 . . . . . . . . . . 5504 1 649 . 1 1 61 61 ASP CB C 13 44.564 0.05 . . . . . . . . . . 5504 1 650 . 1 1 61 61 ASP HB2 H 1 2.729 0.02 . . . . . . . . . . 5504 1 651 . 1 1 61 61 ASP HB3 H 1 2.609 0.02 . . . . . . . . . . 5504 1 652 . 1 1 61 61 ASP C C 13 176.923 0.05 . . . . . . . . . . 5504 1 653 . 1 1 62 62 VAL N N 15 118.465 0.05 . . . . . . . . . . 5504 1 654 . 1 1 62 62 VAL H H 1 8.457 0.02 . . . . . . . . . . 5504 1 655 . 1 1 62 62 VAL CA C 13 61.850 0.05 . . . . . . . . . . 5504 1 656 . 1 1 62 62 VAL HA H 1 4.639 0.02 . . . . . . . . . . 5504 1 657 . 1 1 62 62 VAL CB C 13 33.524 0.05 . . . . . . . . . . 5504 1 658 . 1 1 62 62 VAL HB H 1 1.888 0.02 . . . . . . . . . . 5504 1 659 . 1 1 62 62 VAL HG11 H 1 1.031 0.02 . 1 . . . . . . . . 5504 1 660 . 1 1 62 62 VAL HG12 H 1 1.031 0.02 . 1 . . . . . . . . 5504 1 661 . 1 1 62 62 VAL HG13 H 1 1.031 0.02 . 1 . . . . . . . . 5504 1 662 . 1 1 62 62 VAL HG21 H 1 0.235 0.02 . 1 . . . . . . . . 5504 1 663 . 1 1 62 62 VAL HG22 H 1 0.235 0.02 . 1 . . . . . . . . 5504 1 664 . 1 1 62 62 VAL HG23 H 1 0.235 0.02 . 1 . . . . . . . . 5504 1 665 . 1 1 62 62 VAL C C 13 174.572 0.05 . . . . . . . . . . 5504 1 666 . 1 1 63 63 ILE N N 15 131.089 0.05 . . . . . . . . . . 5504 1 667 . 1 1 63 63 ILE H H 1 9.263 0.02 . . . . . . . . . . 5504 1 668 . 1 1 63 63 ILE CA C 13 59.201 0.05 . . . . . . . . . . 5504 1 669 . 1 1 63 63 ILE HA H 1 4.179 0.02 . . . . . . . . . . 5504 1 670 . 1 1 63 63 ILE CB C 13 37.546 0.05 . . . . . . . . . . 5504 1 671 . 1 1 63 63 ILE HB H 1 1.817 0.02 . . . . . . . . . . 5504 1 672 . 1 1 63 63 ILE HG21 H 1 0.890 0.02 . 1 . . . . . . . . 5504 1 673 . 1 1 63 63 ILE HG22 H 1 0.890 0.02 . 1 . . . . . . . . 5504 1 674 . 1 1 63 63 ILE HG23 H 1 0.890 0.02 . 1 . . . . . . . . 5504 1 675 . 1 1 63 63 ILE HG12 H 1 1.544 0.02 . 1 . . . . . . . . 5504 1 676 . 1 1 63 63 ILE HG13 H 1 1.544 0.02 . 1 . . . . . . . . 5504 1 677 . 1 1 63 63 ILE HD11 H 1 0.506 0.02 . 1 . . . . . . . . 5504 1 678 . 1 1 63 63 ILE HD12 H 1 0.506 0.02 . 1 . . . . . . . . 5504 1 679 . 1 1 63 63 ILE HD13 H 1 0.506 0.02 . 1 . . . . . . . . 5504 1 680 . 1 1 63 63 ILE C C 13 174.094 0.05 . . . . . . . . . . 5504 1 681 . 1 1 64 64 HIS N N 15 125.319 0.05 . . . . . . . . . . 5504 1 682 . 1 1 64 64 HIS H H 1 8.256 0.02 . . . . . . . . . . 5504 1 683 . 1 1 64 64 HIS CA C 13 54.589 0.05 . . . . . . . . . . 5504 1 684 . 1 1 64 64 HIS HA H 1 5.014 0.02 . . . . . . . . . . 5504 1 685 . 1 1 64 64 HIS CB C 13 32.395 0.05 . . . . . . . . . . 5504 1 686 . 1 1 64 64 HIS HB2 H 1 2.943 0.02 . . . . . . . . . . 5504 1 687 . 1 1 64 64 HIS HB3 H 1 2.687 0.02 . . . . . . . . . . 5504 1 688 . 1 1 64 64 HIS HD2 H 1 6.987 0.02 . . . . . . . . . . 5504 1 689 . 1 1 64 64 HIS HE1 H 1 7.452 0.02 . . . . . . . . . . 5504 1 690 . 1 1 64 64 HIS C C 13 175.407 0.05 . . . . . . . . . . 5504 1 691 . 1 1 65 65 TYR N N 15 122.804 0.05 . . . . . . . . . . 5504 1 692 . 1 1 65 65 TYR H H 1 9.597 0.02 . . . . . . . . . . 5504 1 693 . 1 1 65 65 TYR CA C 13 56.995 0.05 . . . . . . . . . . 5504 1 694 . 1 1 65 65 TYR HA H 1 4.763 0.02 . . . . . . . . . . 5504 1 695 . 1 1 65 65 TYR CB C 13 40.445 0.05 . . . . . . . . . . 5504 1 696 . 1 1 65 65 TYR HB2 H 1 2.947 0.02 . . . . . . . . . . 5504 1 697 . 1 1 65 65 TYR HB3 H 1 2.832 0.02 . . . . . . . . . . 5504 1 698 . 1 1 65 65 TYR HE1 H 1 6.658 0.02 . 1 . . . . . . . . 5504 1 699 . 1 1 65 65 TYR HE2 H 1 6.658 0.02 . 1 . . . . . . . . 5504 1 700 . 1 1 65 65 TYR HD1 H 1 7.035 0.02 . 1 . . . . . . . . 5504 1 701 . 1 1 65 65 TYR HD2 H 1 7.035 0.02 . 1 . . . . . . . . 5504 1 702 . 1 1 65 65 TYR C C 13 174.833 0.05 . . . . . . . . . . 5504 1 703 . 1 1 66 66 ARG N N 15 125.322 0.05 . . . . . . . . . . 5504 1 704 . 1 1 66 66 ARG H H 1 8.927 0.02 . . . . . . . . . . 5504 1 705 . 1 1 66 66 ARG CA C 13 57.115 0.05 . . . . . . . . . . 5504 1 706 . 1 1 66 66 ARG HA H 1 4.396 0.02 . . . . . . . . . . 5504 1 707 . 1 1 66 66 ARG CB C 13 30.063 0.05 . . . . . . . . . . 5504 1 708 . 1 1 66 66 ARG HB2 H 1 1.892 0.02 . . . . . . . . . . 5504 1 709 . 1 1 66 66 ARG HB3 H 1 1.809 0.02 . . . . . . . . . . 5504 1 710 . 1 1 66 66 ARG HG2 H 1 1.560 0.02 . 1 . . . . . . . . 5504 1 711 . 1 1 66 66 ARG HG3 H 1 1.560 0.02 . 1 . . . . . . . . 5504 1 712 . 1 1 66 66 ARG HD2 H 1 3.118 0.02 . 1 . . . . . . . . 5504 1 713 . 1 1 66 66 ARG HD3 H 1 3.118 0.02 . 1 . . . . . . . . 5504 1 714 . 1 1 66 66 ARG C C 13 174.602 0.05 . . . . . . . . . . 5504 1 715 . 1 1 67 67 VAL N N 15 127.769 0.05 . . . . . . . . . . 5504 1 716 . 1 1 67 67 VAL H H 1 8.922 0.02 . . . . . . . . . . 5504 1 717 . 1 1 67 67 VAL CA C 13 62.008 0.05 . . . . . . . . . . 5504 1 718 . 1 1 67 67 VAL HA H 1 4.162 0.02 . . . . . . . . . . 5504 1 719 . 1 1 67 67 VAL CB C 13 30.877 0.05 . . . . . . . . . . 5504 1 720 . 1 1 67 67 VAL HB H 1 2.286 0.02 . . . . . . . . . . 5504 1 721 . 1 1 67 67 VAL HG11 H 1 0.981 0.02 . 1 . . . . . . . . 5504 1 722 . 1 1 67 67 VAL HG12 H 1 0.981 0.02 . 1 . . . . . . . . 5504 1 723 . 1 1 67 67 VAL HG13 H 1 0.981 0.02 . 1 . . . . . . . . 5504 1 724 . 1 1 67 67 VAL HG21 H 1 0.860 0.02 . 1 . . . . . . . . 5504 1 725 . 1 1 67 67 VAL HG22 H 1 0.860 0.02 . 1 . . . . . . . . 5504 1 726 . 1 1 67 67 VAL HG23 H 1 0.860 0.02 . 1 . . . . . . . . 5504 1 727 . 1 1 67 67 VAL C C 13 175.178 0.05 . . . . . . . . . . 5504 1 728 . 1 1 68 68 LEU N N 15 128.588 0.05 . . . . . . . . . . 5504 1 729 . 1 1 68 68 LEU H H 1 9.050 0.02 . . . . . . . . . . 5504 1 730 . 1 1 68 68 LEU CA C 13 54.388 0.05 . . . . . . . . . . 5504 1 731 . 1 1 68 68 LEU HA H 1 4.472 0.02 . . . . . . . . . . 5504 1 732 . 1 1 68 68 LEU CB C 13 42.888 0.05 . . . . . . . . . . 5504 1 733 . 1 1 68 68 LEU HB2 H 1 1.857 0.02 . 1 . . . . . . . . 5504 1 734 . 1 1 68 68 LEU HB3 H 1 1.857 0.02 . 1 . . . . . . . . 5504 1 735 . 1 1 68 68 LEU HG H 1 1.818 0.02 . . . . . . . . . . 5504 1 736 . 1 1 68 68 LEU HD11 H 1 1.372 0.02 . 1 . . . . . . . . 5504 1 737 . 1 1 68 68 LEU HD12 H 1 1.372 0.02 . 1 . . . . . . . . 5504 1 738 . 1 1 68 68 LEU HD13 H 1 1.372 0.02 . 1 . . . . . . . . 5504 1 739 . 1 1 68 68 LEU HD21 H 1 0.838 0.02 . 1 . . . . . . . . 5504 1 740 . 1 1 68 68 LEU HD22 H 1 0.838 0.02 . 1 . . . . . . . . 5504 1 741 . 1 1 68 68 LEU HD23 H 1 0.838 0.02 . 1 . . . . . . . . 5504 1 742 . 1 1 68 68 LEU C C 13 176.492 0.05 . . . . . . . . . . 5504 1 743 . 1 1 69 69 HIS N N 15 120.857 0.05 . . . . . . . . . . 5504 1 744 . 1 1 69 69 HIS H H 1 8.770 0.02 . . . . . . . . . . 5504 1 745 . 1 1 69 69 HIS CA C 13 54.491 0.05 . . . . . . . . . . 5504 1 746 . 1 1 69 69 HIS HA H 1 5.461 0.02 . . . . . . . . . . 5504 1 747 . 1 1 69 69 HIS CB C 13 30.500 0.05 . . . . . . . . . . 5504 1 748 . 1 1 69 69 HIS HB2 H 1 3.282 0.02 . . . . . . . . . . 5504 1 749 . 1 1 69 69 HIS HB3 H 1 3.080 0.02 . . . . . . . . . . 5504 1 750 . 1 1 69 69 HIS HD2 H 1 7.064 0.02 . . . . . . . . . . 5504 1 751 . 1 1 69 69 HIS HE1 H 1 8.147 0.02 . . . . . . . . . . 5504 1 752 . 1 1 69 69 HIS C C 13 175.718 0.05 . . . . . . . . . . 5504 1 753 . 1 1 70 70 ARG N N 15 125.913 0.05 . . . . . . . . . . 5504 1 754 . 1 1 70 70 ARG H H 1 8.797 0.02 . . . . . . . . . . 5504 1 755 . 1 1 70 70 ARG CA C 13 54.356 0.05 . . . . . . . . . . 5504 1 756 . 1 1 70 70 ARG HA H 1 4.544 0.02 . . . . . . . . . . 5504 1 757 . 1 1 70 70 ARG CB C 13 32.506 0.05 . . . . . . . . . . 5504 1 758 . 1 1 70 70 ARG HB2 H 1 1.679 0.02 . . . . . . . . . . 5504 1 759 . 1 1 70 70 ARG HB3 H 1 1.534 0.02 . . . . . . . . . . 5504 1 760 . 1 1 70 70 ARG HG2 H 1 1.373 0.02 . 1 . . . . . . . . 5504 1 761 . 1 1 70 70 ARG HG3 H 1 1.373 0.02 . 1 . . . . . . . . 5504 1 762 . 1 1 70 70 ARG HD2 H 1 4.106 0.02 . 1 . . . . . . . . 5504 1 763 . 1 1 70 70 ARG HD3 H 1 4.106 0.02 . 1 . . . . . . . . 5504 1 764 . 1 1 70 70 ARG C C 13 176.926 0.05 . . . . . . . . . . 5504 1 765 . 1 1 71 71 ASP N N 15 121.174 0.05 . . . . . . . . . . 5504 1 766 . 1 1 71 71 ASP H H 1 8.621 0.02 . . . . . . . . . . 5504 1 767 . 1 1 71 71 ASP CA C 13 55.548 0.05 . . . . . . . . . . 5504 1 768 . 1 1 71 71 ASP HA H 1 4.313 0.02 . . . . . . . . . . 5504 1 769 . 1 1 71 71 ASP CB C 13 39.880 0.05 . . . . . . . . . . 5504 1 770 . 1 1 71 71 ASP HB2 H 1 2.930 0.02 . . . . . . . . . . 5504 1 771 . 1 1 71 71 ASP HB3 H 1 2.563 0.02 . . . . . . . . . . 5504 1 772 . 1 1 71 71 ASP C C 13 176.101 0.05 . . . . . . . . . . 5504 1 773 . 1 1 72 72 GLY N N 15 105.539 0.05 . . . . . . . . . . 5504 1 774 . 1 1 72 72 GLY H H 1 8.709 0.02 . . . . . . . . . . 5504 1 775 . 1 1 72 72 GLY CA C 13 45.767 0.05 . . . . . . . . . . 5504 1 776 . 1 1 72 72 GLY HA2 H 1 4.155 0.02 . . . . . . . . . . 5504 1 777 . 1 1 72 72 GLY HA3 H 1 3.838 0.02 . . . . . . . . . . 5504 1 778 . 1 1 72 72 GLY C C 13 173.768 0.05 . . . . . . . . . . 5504 1 779 . 1 1 73 73 HIS N N 15 118.675 0.05 . . . . . . . . . . 5504 1 780 . 1 1 73 73 HIS H H 1 8.124 0.02 . . . . . . . . . . 5504 1 781 . 1 1 73 73 HIS CA C 13 54.589 0.05 . . . . . . . . . . 5504 1 782 . 1 1 73 73 HIS HA H 1 5.141 0.02 . . . . . . . . . . 5504 1 783 . 1 1 73 73 HIS CB C 13 32.533 0.05 . . . . . . . . . . 5504 1 784 . 1 1 73 73 HIS HB2 H 1 3.143 0.02 . . . . . . . . . . 5504 1 785 . 1 1 73 73 HIS HB3 H 1 3.076 0.02 . . . . . . . . . . 5504 1 786 . 1 1 73 73 HIS HD2 H 1 6.769 0.02 . . . . . . . . . . 5504 1 787 . 1 1 73 73 HIS HE1 H 1 8.025 0.02 . . . . . . . . . . 5504 1 788 . 1 1 73 73 HIS C C 13 173.243 0.05 . . . . . . . . . . 5504 1 789 . 1 1 74 74 LEU N N 15 119.924 0.05 . . . . . . . . . . 5504 1 790 . 1 1 74 74 LEU H H 1 9.284 0.02 . . . . . . . . . . 5504 1 791 . 1 1 74 74 LEU CA C 13 53.386 0.05 . . . . . . . . . . 5504 1 792 . 1 1 74 74 LEU HA H 1 5.744 0.02 . . . . . . . . . . 5504 1 793 . 1 1 74 74 LEU CB C 13 44.965 0.05 . . . . . . . . . . 5504 1 794 . 1 1 74 74 LEU HB2 H 1 1.390 0.02 . . . . . . . . . . 5504 1 795 . 1 1 74 74 LEU HB3 H 1 1.550 0.02 . . . . . . . . . . 5504 1 796 . 1 1 74 74 LEU HG H 1 1.663 0.02 . . . . . . . . . . 5504 1 797 . 1 1 74 74 LEU HD11 H 1 0.828 0.02 . 1 . . . . . . . . 5504 1 798 . 1 1 74 74 LEU HD12 H 1 0.828 0.02 . 1 . . . . . . . . 5504 1 799 . 1 1 74 74 LEU HD13 H 1 0.828 0.02 . 1 . . . . . . . . 5504 1 800 . 1 1 74 74 LEU HD21 H 1 0.744 0.02 . 1 . . . . . . . . 5504 1 801 . 1 1 74 74 LEU HD22 H 1 0.744 0.02 . 1 . . . . . . . . 5504 1 802 . 1 1 74 74 LEU HD23 H 1 0.744 0.02 . 1 . . . . . . . . 5504 1 803 . 1 1 74 74 LEU C C 13 177.468 0.05 . . . . . . . . . . 5504 1 804 . 1 1 75 75 THR N N 15 115.525 0.05 . . . . . . . . . . 5504 1 805 . 1 1 75 75 THR H H 1 9.037 0.02 . . . . . . . . . . 5504 1 806 . 1 1 75 75 THR CA C 13 61.406 0.05 . . . . . . . . . . 5504 1 807 . 1 1 75 75 THR HA H 1 4.829 0.02 . . . . . . . . . . 5504 1 808 . 1 1 75 75 THR CB C 13 69.627 0.05 . . . . . . . . . . 5504 1 809 . 1 1 75 75 THR HB H 1 4.381 0.02 . . . . . . . . . . 5504 1 810 . 1 1 75 75 THR HG21 H 1 1.050 0.02 . 1 . . . . . . . . 5504 1 811 . 1 1 75 75 THR HG22 H 1 1.050 0.02 . 1 . . . . . . . . 5504 1 812 . 1 1 75 75 THR HG23 H 1 1.050 0.02 . 1 . . . . . . . . 5504 1 813 . 1 1 75 75 THR C C 13 170.396 0.05 . . . . . . . . . . 5504 1 814 . 1 1 76 76 ILE N N 15 125.292 0.05 . . . . . . . . . . 5504 1 815 . 1 1 76 76 ILE H H 1 9.509 0.02 . . . . . . . . . . 5504 1 816 . 1 1 76 76 ILE CA C 13 63.010 0.05 . . . . . . . . . . 5504 1 817 . 1 1 76 76 ILE HA H 1 4.796 0.02 . . . . . . . . . . 5504 1 818 . 1 1 76 76 ILE CB C 13 43.548 0.05 . . . . . . . . . . 5504 1 819 . 1 1 76 76 ILE HB H 1 1.620 0.02 . . . . . . . . . . 5504 1 820 . 1 1 76 76 ILE HG21 H 1 0.764 0.02 . 1 . . . . . . . . 5504 1 821 . 1 1 76 76 ILE HG22 H 1 0.764 0.02 . 1 . . . . . . . . 5504 1 822 . 1 1 76 76 ILE HG23 H 1 0.764 0.02 . 1 . . . . . . . . 5504 1 823 . 1 1 76 76 ILE HG12 H 1 1.309 0.02 . . . . . . . . . . 5504 1 824 . 1 1 76 76 ILE HG13 H 1 1.028 0.02 . . . . . . . . . . 5504 1 825 . 1 1 76 76 ILE HD11 H 1 0.472 0.02 . 1 . . . . . . . . 5504 1 826 . 1 1 76 76 ILE HD12 H 1 0.472 0.02 . 1 . . . . . . . . 5504 1 827 . 1 1 76 76 ILE HD13 H 1 0.472 0.02 . 1 . . . . . . . . 5504 1 828 . 1 1 76 76 ILE C C 13 174.178 0.05 . . . . . . . . . . 5504 1 829 . 1 1 77 77 ASP N N 15 118.474 0.05 . . . . . . . . . . 5504 1 830 . 1 1 77 77 ASP H H 1 8.468 0.02 . . . . . . . . . . 5504 1 831 . 1 1 77 77 ASP CA C 13 53.586 0.05 . . . . . . . . . . 5504 1 832 . 1 1 77 77 ASP HA H 1 4.626 0.02 . . . . . . . . . . 5504 1 833 . 1 1 77 77 ASP CB C 13 42.723 0.05 . . . . . . . . . . 5504 1 834 . 1 1 77 77 ASP HB2 H 1 3.151 0.02 . . . . . . . . . . 5504 1 835 . 1 1 77 77 ASP HB3 H 1 2.292 0.02 . . . . . . . . . . 5504 1 836 . 1 1 77 77 ASP C C 13 177.260 0.05 . . . . . . . . . . 5504 1 837 . 1 1 78 78 GLU N N 15 113.698 0.05 . . . . . . . . . . 5504 1 838 . 1 1 78 78 GLU H H 1 8.485 0.02 . . . . . . . . . . 5504 1 839 . 1 1 78 78 GLU CA C 13 59.401 0.05 . . . . . . . . . . 5504 1 840 . 1 1 78 78 GLU HA H 1 3.619 0.02 . . . . . . . . . . 5504 1 841 . 1 1 78 78 GLU CB C 13 27.877 0.05 . . . . . . . . . . 5504 1 842 . 1 1 78 78 GLU HB2 H 1 2.065 0.02 . . . . . . . . . . 5504 1 843 . 1 1 78 78 GLU HB3 H 1 1.910 0.02 . . . . . . . . . . 5504 1 844 . 1 1 78 78 GLU HG2 H 1 2.437 0.02 . . . . . . . . . . 5504 1 845 . 1 1 78 78 GLU HG3 H 1 2.193 0.02 . . . . . . . . . . 5504 1 846 . 1 1 78 78 GLU C C 13 173.842 0.05 . . . . . . . . . . 5504 1 847 . 1 1 79 79 ALA N N 15 124.033 0.05 . . . . . . . . . . 5504 1 848 . 1 1 79 79 ALA H H 1 8.763 0.02 . . . . . . . . . . 5504 1 849 . 1 1 79 79 ALA CA C 13 53.386 0.05 . . . . . . . . . . 5504 1 850 . 1 1 79 79 ALA HA H 1 4.425 0.02 . . . . . . . . . . 5504 1 851 . 1 1 79 79 ALA CB C 13 21.073 0.05 . . . . . . . . . . 5504 1 852 . 1 1 79 79 ALA HB1 H 1 1.302 0.02 . 1 . . . . . . . . 5504 1 853 . 1 1 79 79 ALA HB2 H 1 1.302 0.02 . 1 . . . . . . . . 5504 1 854 . 1 1 79 79 ALA HB3 H 1 1.302 0.02 . 1 . . . . . . . . 5504 1 855 . 1 1 79 79 ALA C C 13 177.368 0.05 . . . . . . . . . . 5504 1 856 . 1 1 80 80 VAL N N 15 122.079 0.05 . . . . . . . . . . 5504 1 857 . 1 1 80 80 VAL H H 1 9.451 0.02 . . . . . . . . . . 5504 1 858 . 1 1 80 80 VAL CA C 13 61.005 0.05 . . . . . . . . . . 5504 1 859 . 1 1 80 80 VAL HA H 1 4.112 0.02 . . . . . . . . . . 5504 1 860 . 1 1 80 80 VAL CB C 13 33.032 0.05 . . . . . . . . . . 5504 1 861 . 1 1 80 80 VAL HB H 1 1.828 0.02 . . . . . . . . . . 5504 1 862 . 1 1 80 80 VAL HG11 H 1 0.752 0.02 . 1 . . . . . . . . 5504 1 863 . 1 1 80 80 VAL HG12 H 1 0.752 0.02 . 1 . . . . . . . . 5504 1 864 . 1 1 80 80 VAL HG13 H 1 0.752 0.02 . 1 . . . . . . . . 5504 1 865 . 1 1 80 80 VAL HG21 H 1 0.553 0.02 . 1 . . . . . . . . 5504 1 866 . 1 1 80 80 VAL HG22 H 1 0.553 0.02 . 1 . . . . . . . . 5504 1 867 . 1 1 80 80 VAL HG23 H 1 0.553 0.02 . 1 . . . . . . . . 5504 1 868 . 1 1 80 80 VAL C C 13 175.458 0.05 . . . . . . . . . . 5504 1 869 . 1 1 81 81 CYS N N 15 126.461 0.05 . . . . . . . . . . 5504 1 870 . 1 1 81 81 CYS H H 1 8.293 0.02 . . . . . . . . . . 5504 1 871 . 1 1 81 81 CYS CA C 13 55.792 0.05 . . . . . . . . . . 5504 1 872 . 1 1 81 81 CYS HA H 1 4.987 0.02 . . . . . . . . . . 5504 1 873 . 1 1 81 81 CYS CB C 13 30.929 0.05 . . . . . . . . . . 5504 1 874 . 1 1 81 81 CYS HB2 H 1 2.556 0.02 . . . . . . . . . . 5504 1 875 . 1 1 81 81 CYS HB3 H 1 2.358 0.02 . . . . . . . . . . 5504 1 876 . 1 1 81 81 CYS C C 13 172.681 0.05 . . . . . . . . . . 5504 1 877 . 1 1 82 82 PHE N N 15 117.176 0.05 . . . . . . . . . . 5504 1 878 . 1 1 82 82 PHE H H 1 9.332 0.02 . . . . . . . . . . 5504 1 879 . 1 1 82 82 PHE CA C 13 55.916 0.05 . . . . . . . . . . 5504 1 880 . 1 1 82 82 PHE HA H 1 5.086 0.02 . . . . . . . . . . 5504 1 881 . 1 1 82 82 PHE CB C 13 44.564 0.05 . . . . . . . . . . 5504 1 882 . 1 1 82 82 PHE HB2 H 1 3.516 0.02 . . . . . . . . . . 5504 1 883 . 1 1 82 82 PHE HB3 H 1 2.559 0.02 . . . . . . . . . . 5504 1 884 . 1 1 82 82 PHE HZ H 1 7.036 0.02 . . . . . . . . . . 5504 1 885 . 1 1 82 82 PHE HD1 H 1 7.090 0.02 . 1 . . . . . . . . 5504 1 886 . 1 1 82 82 PHE HD2 H 1 7.090 0.02 . 1 . . . . . . . . 5504 1 887 . 1 1 82 82 PHE HE1 H 1 6.192 0.02 . 1 . . . . . . . . 5504 1 888 . 1 1 82 82 PHE HE2 H 1 6.192 0.02 . 1 . . . . . . . . 5504 1 889 . 1 1 82 82 PHE C C 13 176.327 0.05 . . . . . . . . . . 5504 1 890 . 1 1 83 83 CYS N N 15 119.556 0.05 . . . . . . . . . . 5504 1 891 . 1 1 83 83 CYS H H 1 10.252 0.02 . . . . . . . . . . 5504 1 892 . 1 1 83 83 CYS CA C 13 60.805 0.05 . . . . . . . . . . 5504 1 893 . 1 1 83 83 CYS HA H 1 4.526 0.02 . . . . . . . . . . 5504 1 894 . 1 1 83 83 CYS CB C 13 28.043 0.05 . . . . . . . . . . 5504 1 895 . 1 1 83 83 CYS HB2 H 1 3.156 0.02 . . . . . . . . . . 5504 1 896 . 1 1 83 83 CYS HB3 H 1 3.008 0.02 . . . . . . . . . . 5504 1 897 . 1 1 83 83 CYS C C 13 174.432 0.05 . . . . . . . . . . 5504 1 898 . 1 1 84 84 ASN N N 15 109.861 0.05 . . . . . . . . . . 5504 1 899 . 1 1 84 84 ASN H H 1 7.547 0.02 . . . . . . . . . . 5504 1 900 . 1 1 84 84 ASN CA C 13 52.383 0.05 . . . . . . . . . . 5504 1 901 . 1 1 84 84 ASN HA H 1 4.675 0.02 . . . . . . . . . . 5504 1 902 . 1 1 84 84 ASN CB C 13 40.563 0.05 . . . . . . . . . . 5504 1 903 . 1 1 84 84 ASN HB2 H 1 3.163 0.02 . . . . . . . . . . 5504 1 904 . 1 1 84 84 ASN HB3 H 1 2.992 0.02 . . . . . . . . . . 5504 1 905 . 1 1 84 84 ASN ND2 N 15 115.948 0.05 . . . . . . . . . . 5504 1 906 . 1 1 84 84 ASN HD21 H 1 7.666 0.02 . . . . . . . . . . 5504 1 907 . 1 1 84 84 ASN HD22 H 1 6.765 0.02 . . . . . . . . . . 5504 1 908 . 1 1 84 84 ASN C C 13 174.870 0.05 . . . . . . . . . . 5504 1 909 . 1 1 85 85 LEU N N 15 118.285 0.05 . . . . . . . . . . 5504 1 910 . 1 1 85 85 LEU H H 1 9.281 0.02 . . . . . . . . . . 5504 1 911 . 1 1 85 85 LEU CA C 13 56.995 0.05 . . . . . . . . . . 5504 1 912 . 1 1 85 85 LEU HA H 1 3.883 0.02 . . . . . . . . . . 5504 1 913 . 1 1 85 85 LEU CB C 13 44.170 0.05 . . . . . . . . . . 5504 1 914 . 1 1 85 85 LEU HB2 H 1 1.834 0.02 . 1 . . . . . . . . 5504 1 915 . 1 1 85 85 LEU HB3 H 1 1.834 0.02 . 1 . . . . . . . . 5504 1 916 . 1 1 85 85 LEU HG H 1 1.429 0.02 . . . . . . . . . . 5504 1 917 . 1 1 85 85 LEU HD11 H 1 0.642 0.02 . 1 . . . . . . . . 5504 1 918 . 1 1 85 85 LEU HD12 H 1 0.642 0.02 . 1 . . . . . . . . 5504 1 919 . 1 1 85 85 LEU HD13 H 1 0.642 0.02 . 1 . . . . . . . . 5504 1 920 . 1 1 85 85 LEU HD21 H 1 0.204 0.02 . 1 . . . . . . . . 5504 1 921 . 1 1 85 85 LEU HD22 H 1 0.204 0.02 . 1 . . . . . . . . 5504 1 922 . 1 1 85 85 LEU HD23 H 1 0.204 0.02 . 1 . . . . . . . . 5504 1 923 . 1 1 85 85 LEU C C 13 177.941 0.05 . . . . . . . . . . 5504 1 924 . 1 1 86 86 MET N N 15 119.702 0.05 . . . . . . . . . . 5504 1 925 . 1 1 86 86 MET H H 1 8.340 0.02 . . . . . . . . . . 5504 1 926 . 1 1 86 86 MET CA C 13 60.604 0.05 . . . . . . . . . . 5504 1 927 . 1 1 86 86 MET HA H 1 4.263 0.02 . . . . . . . . . . 5504 1 928 . 1 1 86 86 MET CB C 13 30.801 0.05 . . . . . . . . . . 5504 1 929 . 1 1 86 86 MET HB2 H 1 2.393 0.02 . . . . . . . . . . 5504 1 930 . 1 1 86 86 MET HB3 H 1 2.281 0.02 . . . . . . . . . . 5504 1 931 . 1 1 86 86 MET HG2 H 1 2.942 0.02 . . . . . . . . . . 5504 1 932 . 1 1 86 86 MET HG3 H 1 2.784 0.02 . . . . . . . . . . 5504 1 933 . 1 1 86 86 MET HE1 H 1 2.124 0.02 . 1 . . . . . . . . 5504 1 934 . 1 1 86 86 MET HE2 H 1 2.124 0.02 . 1 . . . . . . . . 5504 1 935 . 1 1 86 86 MET HE3 H 1 2.124 0.02 . 1 . . . . . . . . 5504 1 936 . 1 1 86 86 MET C C 13 178.690 0.05 . . . . . . . . . . 5504 1 937 . 1 1 87 87 ASP N N 15 120.788 0.05 . . . . . . . . . . 5504 1 938 . 1 1 87 87 ASP H H 1 8.757 0.02 . . . . . . . . . . 5504 1 939 . 1 1 87 87 ASP CA C 13 56.995 0.05 . . . . . . . . . . 5504 1 940 . 1 1 87 87 ASP HA H 1 4.342 0.02 . . . . . . . . . . 5504 1 941 . 1 1 87 87 ASP CB C 13 40.554 0.05 . . . . . . . . . . 5504 1 942 . 1 1 87 87 ASP HB2 H 1 2.965 0.02 . . . . . . . . . . 5504 1 943 . 1 1 87 87 ASP HB3 H 1 2.761 0.02 . . . . . . . . . . 5504 1 944 . 1 1 87 87 ASP C C 13 178.432 0.05 . . . . . . . . . . 5504 1 945 . 1 1 88 88 MET N N 15 120.785 0.05 . . . . . . . . . . 5504 1 946 . 1 1 88 88 MET H H 1 6.852 0.02 . . . . . . . . . . 5504 1 947 . 1 1 88 88 MET CA C 13 58.198 0.05 . . . . . . . . . . 5504 1 948 . 1 1 88 88 MET HA H 1 1.864 0.02 . . . . . . . . . . 5504 1 949 . 1 1 88 88 MET CB C 13 33.736 0.05 . . . . . . . . . . 5504 1 950 . 1 1 88 88 MET HB2 H 1 3.873 0.02 . . . . . . . . . . 5504 1 951 . 1 1 88 88 MET HB3 H 1 1.810 0.02 . . . . . . . . . . 5504 1 952 . 1 1 88 88 MET HG2 H 1 2.136 0.02 . . . . . . . . . . 5504 1 953 . 1 1 88 88 MET HG3 H 1 1.333 0.02 . . . . . . . . . . 5504 1 954 . 1 1 88 88 MET HE1 H 1 1.543 0.02 . 1 . . . . . . . . 5504 1 955 . 1 1 88 88 MET HE2 H 1 1.543 0.02 . 1 . . . . . . . . 5504 1 956 . 1 1 88 88 MET HE3 H 1 1.543 0.02 . 1 . . . . . . . . 5504 1 957 . 1 1 88 88 MET C C 13 176.309 0.05 . . . . . . . . . . 5504 1 958 . 1 1 89 89 VAL N N 15 118.935 0.05 . . . . . . . . . . 5504 1 959 . 1 1 89 89 VAL H H 1 7.915 0.02 . . . . . . . . . . 5504 1 960 . 1 1 89 89 VAL CA C 13 66.419 0.05 . . . . . . . . . . 5504 1 961 . 1 1 89 89 VAL HA H 1 2.934 0.02 . . . . . . . . . . 5504 1 962 . 1 1 89 89 VAL CB C 13 31.862 0.05 . . . . . . . . . . 5504 1 963 . 1 1 89 89 VAL HB H 1 1.539 0.02 . . . . . . . . . . 5504 1 964 . 1 1 89 89 VAL HG11 H 1 0.127 0.02 . 1 . . . . . . . . 5504 1 965 . 1 1 89 89 VAL HG12 H 1 0.127 0.02 . 1 . . . . . . . . 5504 1 966 . 1 1 89 89 VAL HG13 H 1 0.127 0.02 . 1 . . . . . . . . 5504 1 967 . 1 1 89 89 VAL HG21 H 1 -0.370 0.02 . 1 . . . . . . . . 5504 1 968 . 1 1 89 89 VAL HG22 H 1 -0.370 0.02 . 1 . . . . . . . . 5504 1 969 . 1 1 89 89 VAL HG23 H 1 -0.370 0.02 . 1 . . . . . . . . 5504 1 970 . 1 1 89 89 VAL C C 13 178.443 0.05 . . . . . . . . . . 5504 1 971 . 1 1 90 90 GLU N N 15 119.631 0.05 . . . . . . . . . . 5504 1 972 . 1 1 90 90 GLU H H 1 8.069 0.02 . . . . . . . . . . 5504 1 973 . 1 1 90 90 GLU CA C 13 59.802 0.05 . . . . . . . . . . 5504 1 974 . 1 1 90 90 GLU HA H 1 3.844 0.02 . . . . . . . . . . 5504 1 975 . 1 1 90 90 GLU CB C 13 29.316 0.05 . . . . . . . . . . 5504 1 976 . 1 1 90 90 GLU HB2 H 1 2.093 0.02 . . . . . . . . . . 5504 1 977 . 1 1 90 90 GLU HB3 H 1 2.031 0.02 . . . . . . . . . . 5504 1 978 . 1 1 90 90 GLU HG2 H 1 2.387 0.02 . . . . . . . . . . 5504 1 979 . 1 1 90 90 GLU HG3 H 1 2.284 0.02 . . . . . . . . . . 5504 1 980 . 1 1 90 90 GLU C C 13 179.159 0.05 . . . . . . . . . . 5504 1 981 . 1 1 91 91 HIS N N 15 119.631 0.05 . . . . . . . . . . 5504 1 982 . 1 1 91 91 HIS H H 1 7.710 0.02 . . . . . . . . . . 5504 1 983 . 1 1 91 91 HIS CA C 13 60.661 0.05 . . . . . . . . . . 5504 1 984 . 1 1 91 91 HIS HA H 1 3.967 0.02 . . . . . . . . . . 5504 1 985 . 1 1 91 91 HIS CB C 13 31.438 0.05 . . . . . . . . . . 5504 1 986 . 1 1 91 91 HIS HB2 H 1 2.958 0.02 . . . . . . . . . . 5504 1 987 . 1 1 91 91 HIS HB3 H 1 2.875 0.02 . . . . . . . . . . 5504 1 988 . 1 1 91 91 HIS HD2 H 1 6.894 0.02 . . . . . . . . . . 5504 1 989 . 1 1 91 91 HIS HE1 H 1 7.693 0.02 . . . . . . . . . . 5504 1 990 . 1 1 91 91 HIS C C 13 178.114 0.05 . . . . . . . . . . 5504 1 991 . 1 1 92 92 TYR N N 15 115.250 0.05 . . . . . . . . . . 5504 1 992 . 1 1 92 92 TYR H H 1 7.528 0.02 . . . . . . . . . . 5504 1 993 . 1 1 92 92 TYR CA C 13 60.203 0.05 . . . . . . . . . . 5504 1 994 . 1 1 92 92 TYR HA H 1 5.081 0.02 . . . . . . . . . . 5504 1 995 . 1 1 92 92 TYR CB C 13 37.362 0.05 . . . . . . . . . . 5504 1 996 . 1 1 92 92 TYR HB2 H 1 3.216 0.02 . . . . . . . . . . 5504 1 997 . 1 1 92 92 TYR HB3 H 1 2.224 0.02 . . . . . . . . . . 5504 1 998 . 1 1 92 92 TYR HE1 H 1 6.750 0.02 . 1 . . . . . . . . 5504 1 999 . 1 1 92 92 TYR HE2 H 1 6.750 0.02 . 1 . . . . . . . . 5504 1 1000 . 1 1 92 92 TYR HD1 H 1 7.174 0.02 . 1 . . . . . . . . 5504 1 1001 . 1 1 92 92 TYR HD2 H 1 7.174 0.02 . 1 . . . . . . . . 5504 1 1002 . 1 1 92 92 TYR C C 13 175.966 0.05 . . . . . . . . . . 5504 1 1003 . 1 1 93 93 THR N N 15 114.484 0.05 . . . . . . . . . . 5504 1 1004 . 1 1 93 93 THR H H 1 7.471 0.02 . . . . . . . . . . 5504 1 1005 . 1 1 93 93 THR CA C 13 64.213 0.05 . . . . . . . . . . 5504 1 1006 . 1 1 93 93 THR HA H 1 4.669 0.02 . . . . . . . . . . 5504 1 1007 . 1 1 93 93 THR CB C 13 69.528 0.05 . . . . . . . . . . 5504 1 1008 . 1 1 93 93 THR HB H 1 4.246 0.02 . . . . . . . . . . 5504 1 1009 . 1 1 93 93 THR HG21 H 1 1.210 0.02 . 1 . . . . . . . . 5504 1 1010 . 1 1 93 93 THR HG22 H 1 1.210 0.02 . 1 . . . . . . . . 5504 1 1011 . 1 1 93 93 THR HG23 H 1 1.210 0.02 . 1 . . . . . . . . 5504 1 1012 . 1 1 93 93 THR HG1 H 1 5.199 0.02 . . . . . . . . . . 5504 1 1013 . 1 1 93 93 THR C C 13 175.296 0.05 . . . . . . . . . . 5504 1 1014 . 1 1 94 94 ARG N N 15 120.297 0.05 . . . . . . . . . . 5504 1 1015 . 1 1 94 94 ARG H H 1 7.169 0.02 . . . . . . . . . . 5504 1 1016 . 1 1 94 94 ARG CA C 13 57.396 0.05 . . . . . . . . . . 5504 1 1017 . 1 1 94 94 ARG HA H 1 4.224 0.02 . . . . . . . . . . 5504 1 1018 . 1 1 94 94 ARG CB C 13 31.383 0.05 . . . . . . . . . . 5504 1 1019 . 1 1 94 94 ARG HB2 H 1 1.772 0.02 . . . . . . . . . . 5504 1 1020 . 1 1 94 94 ARG HB3 H 1 1.684 0.02 . . . . . . . . . . 5504 1 1021 . 1 1 94 94 ARG HG2 H 1 1.540 0.02 . 1 . . . . . . . . 5504 1 1022 . 1 1 94 94 ARG HG3 H 1 1.540 0.02 . 1 . . . . . . . . 5504 1 1023 . 1 1 94 94 ARG HD2 H 1 3.143 0.02 . 1 . . . . . . . . 5504 1 1024 . 1 1 94 94 ARG HD3 H 1 3.143 0.02 . 1 . . . . . . . . 5504 1 1025 . 1 1 94 94 ARG C C 13 176.291 0.05 . . . . . . . . . . 5504 1 1026 . 1 1 95 95 ASP N N 15 119.268 0.05 . . . . . . . . . . 5504 1 1027 . 1 1 95 95 ASP H H 1 7.768 0.02 . . . . . . . . . . 5504 1 1028 . 1 1 95 95 ASP CA C 13 53.386 0.05 . . . . . . . . . . 5504 1 1029 . 1 1 95 95 ASP HA H 1 4.525 0.02 . . . . . . . . . . 5504 1 1030 . 1 1 95 95 ASP CB C 13 44.372 0.05 . . . . . . . . . . 5504 1 1031 . 1 1 95 95 ASP HB2 H 1 2.260 0.02 . . . . . . . . . . 5504 1 1032 . 1 1 95 95 ASP HB3 H 1 2.143 0.02 . . . . . . . . . . 5504 1 1033 . 1 1 95 95 ASP C C 13 173.289 0.05 . . . . . . . . . . 5504 1 1034 . 1 1 96 96 LYS N N 15 121.560 0.05 . . . . . . . . . . 5504 1 1035 . 1 1 96 96 LYS H H 1 8.257 0.02 . . . . . . . . . . 5504 1 1036 . 1 1 96 96 LYS CA C 13 57.952 0.05 . . . . . . . . . . 5504 1 1037 . 1 1 96 96 LYS HA H 1 3.857 0.02 . . . . . . . . . . 5504 1 1038 . 1 1 96 96 LYS CB C 13 32.506 0.05 . . . . . . . . . . 5504 1 1039 . 1 1 96 96 LYS HB2 H 1 1.406 0.02 . . . . . . . . . . 5504 1 1040 . 1 1 96 96 LYS HB3 H 1 1.338 0.02 . . . . . . . . . . 5504 1 1041 . 1 1 96 96 LYS HG2 H 1 1.156 0.02 . 1 . . . . . . . . 5504 1 1042 . 1 1 96 96 LYS HG3 H 1 1.156 0.02 . 1 . . . . . . . . 5504 1 1043 . 1 1 96 96 LYS HD2 H 1 1.544 0.02 . 1 . . . . . . . . 5504 1 1044 . 1 1 96 96 LYS HD3 H 1 1.544 0.02 . 1 . . . . . . . . 5504 1 1045 . 1 1 96 96 LYS HE2 H 1 3.007 0.02 . 1 . . . . . . . . 5504 1 1046 . 1 1 96 96 LYS HE3 H 1 3.007 0.02 . 1 . . . . . . . . 5504 1 1047 . 1 1 96 96 LYS C C 13 175.497 0.05 . . . . . . . . . . 5504 1 1048 . 1 1 97 97 GLY N N 15 103.836 0.05 . . . . . . . . . . 5504 1 1049 . 1 1 97 97 GLY H H 1 7.919 0.02 . . . . . . . . . . 5504 1 1050 . 1 1 97 97 GLY CA C 13 48.173 0.05 . . . . . . . . . . 5504 1 1051 . 1 1 97 97 GLY HA2 H 1 3.895 0.02 . . . . . . . . . . 5504 1 1052 . 1 1 97 97 GLY HA3 H 1 3.721 0.02 . . . . . . . . . . 5504 1 1053 . 1 1 97 97 GLY C C 13 175.408 0.05 . . . . . . . . . . 5504 1 1054 . 1 1 98 98 ALA N N 15 126.865 0.05 . . . . . . . . . . 5504 1 1055 . 1 1 98 98 ALA H H 1 8.477 0.02 . . . . . . . . . . 5504 1 1056 . 1 1 98 98 ALA CA C 13 52.784 0.05 . . . . . . . . . . 5504 1 1057 . 1 1 98 98 ALA HA H 1 4.363 0.02 . . . . . . . . . . 5504 1 1058 . 1 1 98 98 ALA CB C 13 20.904 0.05 . . . . . . . . . . 5504 1 1059 . 1 1 98 98 ALA HB1 H 1 1.538 0.02 . 1 . . . . . . . . 5504 1 1060 . 1 1 98 98 ALA HB2 H 1 1.538 0.02 . 1 . . . . . . . . 5504 1 1061 . 1 1 98 98 ALA HB3 H 1 1.538 0.02 . 1 . . . . . . . . 5504 1 1062 . 1 1 98 98 ALA C C 13 179.001 0.05 . . . . . . . . . . 5504 1 1063 . 1 1 99 99 ILE N N 15 113.461 0.05 . . . . . . . . . . 5504 1 1064 . 1 1 99 99 ILE H H 1 8.224 0.02 . . . . . . . . . . 5504 1 1065 . 1 1 99 99 ILE CA C 13 61.005 0.05 . . . . . . . . . . 5504 1 1066 . 1 1 99 99 ILE HA H 1 4.288 0.02 . . . . . . . . . . 5504 1 1067 . 1 1 99 99 ILE CB C 13 40.153 0.05 . . . . . . . . . . 5504 1 1068 . 1 1 99 99 ILE HB H 1 1.372 0.02 . . . . . . . . . . 5504 1 1069 . 1 1 99 99 ILE HG21 H 1 -0.345 0.02 . 1 . . . . . . . . 5504 1 1070 . 1 1 99 99 ILE HG22 H 1 -0.345 0.02 . 1 . . . . . . . . 5504 1 1071 . 1 1 99 99 ILE HG23 H 1 -0.345 0.02 . 1 . . . . . . . . 5504 1 1072 . 1 1 99 99 ILE HG12 H 1 1.021 0.02 . 1 . . . . . . . . 5504 1 1073 . 1 1 99 99 ILE HG13 H 1 1.021 0.02 . 1 . . . . . . . . 5504 1 1074 . 1 1 99 99 ILE HD11 H 1 0.245 0.02 . 1 . . . . . . . . 5504 1 1075 . 1 1 99 99 ILE HD12 H 1 0.245 0.02 . 1 . . . . . . . . 5504 1 1076 . 1 1 99 99 ILE HD13 H 1 0.245 0.02 . 1 . . . . . . . . 5504 1 1077 . 1 1 99 99 ILE C C 13 176.163 0.05 . . . . . . . . . . 5504 1 1078 . 1 1 100 100 CYS N N 15 112.968 0.05 . . . . . . . . . . 5504 1 1079 . 1 1 100 100 CYS H H 1 7.516 0.02 . . . . . . . . . . 5504 1 1080 . 1 1 100 100 CYS CA C 13 58.398 0.05 . . . . . . . . . . 5504 1 1081 . 1 1 100 100 CYS HA H 1 3.898 0.02 . . . . . . . . . . 5504 1 1082 . 1 1 100 100 CYS CB C 13 28.323 0.05 . . . . . . . . . . 5504 1 1083 . 1 1 100 100 CYS HB2 H 1 2.804 0.02 . . . . . . . . . . 5504 1 1084 . 1 1 100 100 CYS HB3 H 1 2.049 0.02 . . . . . . . . . . 5504 1 1085 . 1 1 100 100 CYS C C 13 173.335 0.05 . . . . . . . . . . 5504 1 1086 . 1 1 101 101 THR N N 15 115.554 0.05 . . . . . . . . . . 5504 1 1087 . 1 1 101 101 THR H H 1 7.111 0.02 . . . . . . . . . . 5504 1 1088 . 1 1 101 101 THR CA C 13 59.802 0.05 . . . . . . . . . . 5504 1 1089 . 1 1 101 101 THR HA H 1 4.099 0.02 . . . . . . . . . . 5504 1 1090 . 1 1 101 101 THR CB C 13 69.426 0.05 . . . . . . . . . . 5504 1 1091 . 1 1 101 101 THR HB H 1 3.553 0.02 . . . . . . . . . . 5504 1 1092 . 1 1 101 101 THR HG21 H 1 1.021 0.02 . 1 . . . . . . . . 5504 1 1093 . 1 1 101 101 THR HG22 H 1 1.021 0.02 . 1 . . . . . . . . 5504 1 1094 . 1 1 101 101 THR HG23 H 1 1.021 0.02 . 1 . . . . . . . . 5504 1 1095 . 1 1 101 101 THR C C 13 169.943 0.05 . . . . . . . . . . 5504 1 1096 . 1 1 102 102 LYS N N 15 120.508 0.05 . . . . . . . . . . 5504 1 1097 . 1 1 102 102 LYS H H 1 7.469 0.02 . . . . . . . . . . 5504 1 1098 . 1 1 102 102 LYS CA C 13 57.315 0.05 . . . . . . . . . . 5504 1 1099 . 1 1 102 102 LYS HA H 1 4.130 0.02 . . . . . . . . . . 5504 1 1100 . 1 1 102 102 LYS CB C 13 32.964 0.05 . . . . . . . . . . 5504 1 1101 . 1 1 102 102 LYS HB2 H 1 2.214 0.02 . 1 . . . . . . . . 5504 1 1102 . 1 1 102 102 LYS HB3 H 1 2.214 0.02 . 1 . . . . . . . . 5504 1 1103 . 1 1 102 102 LYS HG2 H 1 1.281 0.02 . . . . . . . . . . 5504 1 1104 . 1 1 102 102 LYS HG3 H 1 1.186 0.02 . . . . . . . . . . 5504 1 1105 . 1 1 102 102 LYS HD2 H 1 1.542 0.02 . 1 . . . . . . . . 5504 1 1106 . 1 1 102 102 LYS HD3 H 1 1.542 0.02 . 1 . . . . . . . . 5504 1 1107 . 1 1 102 102 LYS HE2 H 1 2.926 0.02 . 1 . . . . . . . . 5504 1 1108 . 1 1 102 102 LYS HE3 H 1 2.926 0.02 . 1 . . . . . . . . 5504 1 1109 . 1 1 102 102 LYS C C 13 176.887 0.05 . . . . . . . . . . 5504 1 1110 . 1 1 103 103 LEU N N 15 120.948 0.05 . . . . . . . . . . 5504 1 1111 . 1 1 103 103 LEU H H 1 8.007 0.02 . . . . . . . . . . 5504 1 1112 . 1 1 103 103 LEU CA C 13 54.589 0.05 . . . . . . . . . . 5504 1 1113 . 1 1 103 103 LEU HA H 1 3.903 0.02 . . . . . . . . . . 5504 1 1114 . 1 1 103 103 LEU CB C 13 38.348 0.05 . . . . . . . . . . 5504 1 1115 . 1 1 103 103 LEU HB2 H 1 1.204 0.02 . . . . . . . . . . 5504 1 1116 . 1 1 103 103 LEU HB3 H 1 0.728 0.02 . . . . . . . . . . 5504 1 1117 . 1 1 103 103 LEU HG H 1 1.189 0.02 . . . . . . . . . . 5504 1 1118 . 1 1 103 103 LEU HD11 H 1 0.208 0.02 . 1 . . . . . . . . 5504 1 1119 . 1 1 103 103 LEU HD12 H 1 0.208 0.02 . 1 . . . . . . . . 5504 1 1120 . 1 1 103 103 LEU HD13 H 1 0.208 0.02 . 1 . . . . . . . . 5504 1 1121 . 1 1 103 103 LEU HD21 H 1 -0.152 0.02 . 1 . . . . . . . . 5504 1 1122 . 1 1 103 103 LEU HD22 H 1 -0.152 0.02 . 1 . . . . . . . . 5504 1 1123 . 1 1 103 103 LEU HD23 H 1 -0.152 0.02 . 1 . . . . . . . . 5504 1 1124 . 1 1 103 103 LEU C C 13 176.805 0.05 . . . . . . . . . . 5504 1 1125 . 1 1 104 104 VAL N N 15 121.077 0.05 . . . . . . . . . . 5504 1 1126 . 1 1 104 104 VAL H H 1 8.757 0.02 . . . . . . . . . . 5504 1 1127 . 1 1 104 104 VAL CA C 13 63.754 0.05 . . . . . . . . . . 5504 1 1128 . 1 1 104 104 VAL HA H 1 4.242 0.02 . . . . . . . . . . 5504 1 1129 . 1 1 104 104 VAL CB C 13 34.682 0.05 . . . . . . . . . . 5504 1 1130 . 1 1 104 104 VAL HB H 1 1.993 0.02 . . . . . . . . . . 5504 1 1131 . 1 1 104 104 VAL HG11 H 1 1.018 0.02 . 1 . . . . . . . . 5504 1 1132 . 1 1 104 104 VAL HG12 H 1 1.018 0.02 . 1 . . . . . . . . 5504 1 1133 . 1 1 104 104 VAL HG13 H 1 1.018 0.02 . 1 . . . . . . . . 5504 1 1134 . 1 1 104 104 VAL HG21 H 1 0.893 0.02 . 1 . . . . . . . . 5504 1 1135 . 1 1 104 104 VAL HG22 H 1 0.893 0.02 . 1 . . . . . . . . 5504 1 1136 . 1 1 104 104 VAL HG23 H 1 0.893 0.02 . 1 . . . . . . . . 5504 1 1137 . 1 1 104 104 VAL C C 13 176.005 0.05 . . . . . . . . . . 5504 1 1138 . 1 1 105 105 LYS N N 15 120.403 0.05 . . . . . . . . . . 5504 1 1139 . 1 1 105 105 LYS CA C 13 52.695 0.05 . . . . . . . . . . 5504 1 1140 . 1 1 105 105 LYS HA H 1 5.052 0.02 . . . . . . . . . . 5504 1 1141 . 1 1 105 105 LYS CB C 13 35.763 0.05 . . . . . . . . . . 5504 1 1142 . 1 1 105 105 LYS HB2 H 1 1.736 0.02 . 1 . . . . . . . . 5504 1 1143 . 1 1 105 105 LYS HB3 H 1 1.736 0.02 . 1 . . . . . . . . 5504 1 1144 . 1 1 105 105 LYS HG2 H 1 1.415 0.02 . . . . . . . . . . 5504 1 1145 . 1 1 105 105 LYS HG3 H 1 1.291 0.02 . . . . . . . . . . 5504 1 1146 . 1 1 105 105 LYS HD2 H 1 1.636 0.02 . 1 . . . . . . . . 5504 1 1147 . 1 1 105 105 LYS HD3 H 1 1.636 0.02 . 1 . . . . . . . . 5504 1 1148 . 1 1 105 105 LYS C C 13 171.445 0.05 . . . . . . . . . . 5504 1 1149 . 1 1 105 105 LYS H H 1 7.760 0.02 . . . . . . . . . . 5504 1 1150 . 1 1 105 105 LYS HE2 H 1 2.924 0.02 . 1 . . . . . . . . 5504 1 1151 . 1 1 105 105 LYS HE3 H 1 2.924 0.02 . 1 . . . . . . . . 5504 1 1152 . 1 1 106 106 PRO CA C 13 61.005 0.05 . . . . . . . . . . 5504 1 1153 . 1 1 106 106 PRO HA H 1 3.572 0.02 . . . . . . . . . . 5504 1 1154 . 1 1 106 106 PRO CB C 13 33.059 0.05 . . . . . . . . . . 5504 1 1155 . 1 1 106 106 PRO HB2 H 1 2.260 0.02 . . . . . . . . . . 5504 1 1156 . 1 1 106 106 PRO HB3 H 1 1.528 0.02 . . . . . . . . . . 5504 1 1157 . 1 1 106 106 PRO HG2 H 1 1.880 0.02 . 1 . . . . . . . . 5504 1 1158 . 1 1 106 106 PRO HG3 H 1 1.880 0.02 . 1 . . . . . . . . 5504 1 1159 . 1 1 106 106 PRO HD2 H 1 3.892 0.02 . 1 . . . . . . . . 5504 1 1160 . 1 1 106 106 PRO HD3 H 1 3.892 0.02 . 1 . . . . . . . . 5504 1 1161 . 1 1 106 106 PRO C C 13 176.616 0.05 . . . . . . . . . . 5504 1 1162 . 1 1 107 107 LYS N N 15 124.750 0.05 . . . . . . . . . . 5504 1 1163 . 1 1 107 107 LYS H H 1 8.695 0.02 . . . . . . . . . . 5504 1 1164 . 1 1 107 107 LYS CA C 13 53.787 0.05 . . . . . . . . . . 5504 1 1165 . 1 1 107 107 LYS HA H 1 4.538 0.02 . . . . . . . . . . 5504 1 1166 . 1 1 107 107 LYS CB C 13 31.589 0.05 . . . . . . . . . . 5504 1 1167 . 1 1 107 107 LYS HB2 H 1 1.812 0.02 . . . . . . . . . . 5504 1 1168 . 1 1 107 107 LYS HB3 H 1 1.669 0.02 . . . . . . . . . . 5504 1 1169 . 1 1 107 107 LYS HG2 H 1 1.608 0.02 . . . . . . . . . . 5504 1 1170 . 1 1 107 107 LYS HG3 H 1 1.220 0.02 . . . . . . . . . . 5504 1 1171 . 1 1 107 107 LYS HD2 H 1 1.942 0.02 . . . . . . . . . . 5504 1 1172 . 1 1 107 107 LYS HD3 H 1 1.763 0.02 . . . . . . . . . . 5504 1 1173 . 1 1 107 107 LYS HE2 H 1 3.312 0.02 . 1 . . . . . . . . 5504 1 1174 . 1 1 107 107 LYS HE3 H 1 3.312 0.02 . 1 . . . . . . . . 5504 1 1175 . 1 1 107 107 LYS C C 13 175.371 0.05 . . . . . . . . . . 5504 1 1176 . 1 1 108 108 ARG N N 15 129.594 0.05 . . . . . . . . . . 5504 1 1177 . 1 1 108 108 ARG H H 1 8.615 0.02 . . . . . . . . . . 5504 1 1178 . 1 1 108 108 ARG CA C 13 56.393 0.05 . . . . . . . . . . 5504 1 1179 . 1 1 108 108 ARG HA H 1 4.240 0.02 . . . . . . . . . . 5504 1 1180 . 1 1 108 108 ARG CB C 13 30.558 0.05 . . . . . . . . . . 5504 1 1181 . 1 1 108 108 ARG HB2 H 1 1.795 0.02 . . . . . . . . . . 5504 1 1182 . 1 1 108 108 ARG HB3 H 1 1.707 0.02 . . . . . . . . . . 5504 1 1183 . 1 1 108 108 ARG HG2 H 1 1.532 0.02 . 1 . . . . . . . . 5504 1 1184 . 1 1 108 108 ARG HG3 H 1 1.532 0.02 . 1 . . . . . . . . 5504 1 1185 . 1 1 108 108 ARG HD2 H 1 3.267 0.02 . 1 . . . . . . . . 5504 1 1186 . 1 1 108 108 ARG HD3 H 1 3.267 0.02 . 1 . . . . . . . . 5504 1 1187 . 1 1 108 108 ARG C C 13 176.499 0.05 . . . . . . . . . . 5504 1 1188 . 1 1 109 109 LYS N N 15 124.250 0.05 . . . . . . . . . . 5504 1 1189 . 1 1 109 109 LYS H H 1 8.277 0.02 . . . . . . . . . . 5504 1 1190 . 1 1 109 109 LYS CA C 13 56.183 0.05 . . . . . . . . . . 5504 1 1191 . 1 1 109 109 LYS HA H 1 3.747 0.02 . . . . . . . . . . 5504 1 1192 . 1 1 109 109 LYS CB C 13 32.333 0.05 . . . . . . . . . . 5504 1 1193 . 1 1 109 109 LYS HB2 H 1 1.102 0.02 . 1 . . . . . . . . 5504 1 1194 . 1 1 109 109 LYS HB3 H 1 1.102 0.02 . 1 . . . . . . . . 5504 1 1195 . 1 1 109 109 LYS HG2 H 1 1.014 0.02 . 1 . . . . . . . . 5504 1 1196 . 1 1 109 109 LYS HG3 H 1 1.014 0.02 . 1 . . . . . . . . 5504 1 1197 . 1 1 109 109 LYS HD2 H 1 1.505 0.02 . 1 . . . . . . . . 5504 1 1198 . 1 1 109 109 LYS HD3 H 1 1.505 0.02 . 1 . . . . . . . . 5504 1 1199 . 1 1 109 109 LYS HE2 H 1 2.894 0.02 . 1 . . . . . . . . 5504 1 1200 . 1 1 109 109 LYS HE3 H 1 2.894 0.02 . 1 . . . . . . . . 5504 1 1201 . 1 1 109 109 LYS C C 13 175.970 0.05 . . . . . . . . . . 5504 1 1202 . 1 1 110 110 GLN N N 15 123.780 0.05 . . . . . . . . . . 5504 1 1203 . 1 1 110 110 GLN H H 1 8.626 0.02 . . . . . . . . . . 5504 1 1204 . 1 1 110 110 GLN CA C 13 56.054 0.05 . . . . . . . . . . 5504 1 1205 . 1 1 110 110 GLN HA H 1 4.290 0.02 . . . . . . . . . . 5504 1 1206 . 1 1 110 110 GLN CB C 13 29.526 0.05 . . . . . . . . . . 5504 1 1207 . 1 1 110 110 GLN HB2 H 1 2.026 0.02 . 1 . . . . . . . . 5504 1 1208 . 1 1 110 110 GLN HB3 H 1 2.026 0.02 . 1 . . . . . . . . 5504 1 1209 . 1 1 110 110 GLN HG2 H 1 2.405 0.02 . 1 . . . . . . . . 5504 1 1210 . 1 1 110 110 GLN HG3 H 1 2.405 0.02 . 1 . . . . . . . . 5504 1 1211 . 1 1 110 110 GLN NE2 N 15 112.577 0.05 . . . . . . . . . . 5504 1 1212 . 1 1 110 110 GLN HE21 H 1 7.611 0.02 . . . . . . . . . . 5504 1 1213 . 1 1 110 110 GLN HE22 H 1 6.952 0.02 . . . . . . . . . . 5504 1 1214 . 1 1 110 110 GLN C C 13 176.357 0.05 . . . . . . . . . . 5504 1 1215 . 1 1 111 111 GLY N N 15 111.218 0.05 . . . . . . . . . . 5504 1 1216 . 1 1 111 111 GLY H H 1 8.552 0.02 . . . . . . . . . . 5504 1 1217 . 1 1 111 111 GLY CA C 13 44.965 0.05 . . . . . . . . . . 5504 1 1218 . 1 1 111 111 GLY HA2 H 1 3.968 0.02 . . . . . . . . . . 5504 1 1219 . 1 1 111 111 GLY HA3 H 1 3.916 0.02 . . . . . . . . . . 5504 1 1220 . 1 1 111 111 GLY C C 13 173.693 0.05 . . . . . . . . . . 5504 1 1221 . 1 1 112 112 ALA N N 15 123.786 0.05 . . . . . . . . . . 5504 1 1222 . 1 1 112 112 ALA H H 1 8.177 0.02 . . . . . . . . . . 5504 1 1223 . 1 1 112 112 ALA CA C 13 52.383 0.05 . . . . . . . . . . 5504 1 1224 . 1 1 112 112 ALA HA H 1 4.793 0.02 . . . . . . . . . . 5504 1 1225 . 1 1 112 112 ALA HB1 H 1 1.429 0.02 . 1 . . . . . . . . 5504 1 1226 . 1 1 112 112 ALA HB2 H 1 1.429 0.02 . 1 . . . . . . . . 5504 1 1227 . 1 1 112 112 ALA HB3 H 1 1.429 0.02 . 1 . . . . . . . . 5504 1 1228 . 1 1 112 112 ALA CB C 13 19.701 0.05 . . . . . . . . . . 5504 1 1229 . 1 1 112 112 ALA C C 13 177.818 0.05 . . . . . . . . . . 5504 1 1230 . 1 1 113 113 LYS N N 15 121.132 0.05 . . . . . . . . . . 5504 1 1231 . 1 1 113 113 LYS H H 1 8.455 0.02 . . . . . . . . . . 5504 1 1232 . 1 1 113 113 LYS CA C 13 56.393 0.05 . . . . . . . . . . 5504 1 1233 . 1 1 113 113 LYS HA H 1 4.386 0.02 . . . . . . . . . . 5504 1 1234 . 1 1 113 113 LYS CB C 13 33.335 0.05 . . . . . . . . . . 5504 1 1235 . 1 1 113 113 LYS HB2 H 1 1.911 0.02 . 1 . . . . . . . . 5504 1 1236 . 1 1 113 113 LYS HB3 H 1 1.911 0.02 . 1 . . . . . . . . 5504 1 1237 . 1 1 113 113 LYS HG2 H 1 1.484 0.02 . 1 . . . . . . . . 5504 1 1238 . 1 1 113 113 LYS HG3 H 1 1.484 0.02 . 1 . . . . . . . . 5504 1 1239 . 1 1 113 113 LYS HD2 H 1 1.787 0.02 . 1 . . . . . . . . 5504 1 1240 . 1 1 113 113 LYS HD3 H 1 1.787 0.02 . 1 . . . . . . . . 5504 1 1241 . 1 1 113 113 LYS HE2 H 1 3.038 0.02 . 1 . . . . . . . . 5504 1 1242 . 1 1 113 113 LYS HE3 H 1 3.038 0.02 . 1 . . . . . . . . 5504 1 1243 . 1 1 113 113 LYS C C 13 176.755 0.05 . . . . . . . . . . 5504 1 1244 . 1 1 114 114 SER N N 15 117.586 0.05 . . . . . . . . . . 5504 1 1245 . 1 1 114 114 SER H H 1 8.469 0.02 . . . . . . . . . . 5504 1 1246 . 1 1 114 114 SER CA C 13 57.997 0.05 . . . . . . . . . . 5504 1 1247 . 1 1 114 114 SER HA H 1 4.464 0.02 . . . . . . . . . . 5504 1 1248 . 1 1 114 114 SER CB C 13 64.815 0.05 . . . . . . . . . . 5504 1 1249 . 1 1 114 114 SER HB2 H 1 3.958 0.02 . . . . . . . . . . 5504 1 1250 . 1 1 114 114 SER HB3 H 1 3.880 0.02 . . . . . . . . . . 5504 1 1251 . 1 1 114 114 SER C C 13 174.593 0.05 . . . . . . . . . . 5504 1 1252 . 1 1 115 115 ALA N N 15 125.840 0.05 . . . . . . . . . . 5504 1 1253 . 1 1 115 115 ALA H H 1 8.524 0.02 . . . . . . . . . . 5504 1 1254 . 1 1 115 115 ALA CA C 13 53.586 0.05 . . . . . . . . . . 5504 1 1255 . 1 1 115 115 ALA HA H 1 4.330 0.02 . . . . . . . . . . 5504 1 1256 . 1 1 115 115 ALA HB1 H 1 1.426 0.02 . 1 . . . . . . . . 5504 1 1257 . 1 1 115 115 ALA HB2 H 1 1.426 0.02 . 1 . . . . . . . . 5504 1 1258 . 1 1 115 115 ALA HB3 H 1 1.426 0.02 . 1 . . . . . . . . 5504 1 1259 . 1 1 115 115 ALA CB C 13 18.899 0.05 . . . . . . . . . . 5504 1 1260 . 1 1 115 115 ALA C C 13 178.508 0.05 . . . . . . . . . . 5504 1 1261 . 1 1 116 116 GLU N N 15 118.906 0.05 . . . . . . . . . . 5504 1 1262 . 1 1 116 116 GLU H H 1 8.480 0.02 . . . . . . . . . . 5504 1 1263 . 1 1 116 116 GLU CA C 13 57.596 0.05 . . . . . . . . . . 5504 1 1264 . 1 1 116 116 GLU HA H 1 4.214 0.02 . . . . . . . . . . 5504 1 1265 . 1 1 116 116 GLU CB C 13 29.726 0.05 . . . . . . . . . . 5504 1 1266 . 1 1 116 116 GLU HB2 H 1 2.077 0.02 . . . . . . . . . . 5504 1 1267 . 1 1 116 116 GLU HB3 H 1 2.012 0.02 . . . . . . . . . . 5504 1 1268 . 1 1 116 116 GLU HG2 H 1 2.338 0.02 . 1 . . . . . . . . 5504 1 1269 . 1 1 116 116 GLU HG3 H 1 2.338 0.02 . 1 . . . . . . . . 5504 1 1270 . 1 1 116 116 GLU C C 13 177.366 0.05 . . . . . . . . . . 5504 1 1271 . 1 1 117 117 GLU N N 15 118.906 0.05 . . . . . . . . . . 5504 1 1272 . 1 1 117 117 GLU H H 1 8.444 0.02 . . . . . . . . . . 5504 1 1273 . 1 1 117 117 GLU CA C 13 63.561 0.05 . . . . . . . . . . 5504 1 1274 . 1 1 117 117 GLU HA H 1 4.174 0.02 . . . . . . . . . . 5504 1 1275 . 1 1 117 117 GLU CB C 13 32.489 0.05 . . . . . . . . . . 5504 1 1276 . 1 1 117 117 GLU HB2 H 1 2.059 0.02 . . . . . . . . . . 5504 1 1277 . 1 1 117 117 GLU HB3 H 1 1.986 0.02 . . . . . . . . . . 5504 1 1278 . 1 1 117 117 GLU HG2 H 1 2.298 0.02 . 1 . . . . . . . . 5504 1 1279 . 1 1 117 117 GLU HG3 H 1 2.298 0.02 . 1 . . . . . . . . 5504 1 1280 . 1 1 117 117 GLU C C 13 177.084 0.05 . . . . . . . . . . 5504 1 1281 . 1 1 118 118 GLU N N 15 121.321 0.05 . . . . . . . . . . 5504 1 1282 . 1 1 118 118 GLU H H 1 8.217 0.02 . . . . . . . . . . 5504 1 1283 . 1 1 118 118 GLU CA C 13 57.139 0.05 . . . . . . . . . . 5504 1 1284 . 1 1 118 118 GLU HA H 1 4.250 0.02 . . . . . . . . . . 5504 1 1285 . 1 1 118 118 GLU CB C 13 30.470 0.05 . . . . . . . . . . 5504 1 1286 . 1 1 118 118 GLU HB2 H 1 1.978 0.02 . 1 . . . . . . . . 5504 1 1287 . 1 1 118 118 GLU HB3 H 1 1.978 0.02 . 1 . . . . . . . . 5504 1 1288 . 1 1 118 118 GLU HG2 H 1 2.265 0.02 . 1 . . . . . . . . 5504 1 1289 . 1 1 118 118 GLU HG3 H 1 2.265 0.02 . 1 . . . . . . . . 5504 1 1290 . 1 1 118 118 GLU C C 13 177.076 0.05 . . . . . . . . . . 5504 1 1291 . 1 1 119 119 LEU N N 15 122.331 0.05 . . . . . . . . . . 5504 1 1292 . 1 1 119 119 LEU H H 1 8.064 0.02 . . . . . . . . . . 5504 1 1293 . 1 1 119 119 LEU CA C 13 55.391 0.05 . . . . . . . . . . 5504 1 1294 . 1 1 119 119 LEU HA H 1 4.293 0.02 . . . . . . . . . . 5504 1 1295 . 1 1 119 119 LEU CB C 13 42.559 0.05 . . . . . . . . . . 5504 1 1296 . 1 1 119 119 LEU HB2 H 1 1.693 0.02 . 1 . . . . . . . . 5504 1 1297 . 1 1 119 119 LEU HB3 H 1 1.693 0.02 . 1 . . . . . . . . 5504 1 1298 . 1 1 119 119 LEU HG H 1 1.605 0.02 . . . . . . . . . . 5504 1 1299 . 1 1 119 119 LEU HD11 H 1 0.941 0.02 . 1 . . . . . . . . 5504 1 1300 . 1 1 119 119 LEU HD12 H 1 0.941 0.02 . 1 . . . . . . . . 5504 1 1301 . 1 1 119 119 LEU HD13 H 1 0.941 0.02 . 1 . . . . . . . . 5504 1 1302 . 1 1 119 119 LEU HD21 H 1 0.889 0.02 . 1 . . . . . . . . 5504 1 1303 . 1 1 119 119 LEU HD22 H 1 0.889 0.02 . 1 . . . . . . . . 5504 1 1304 . 1 1 119 119 LEU HD23 H 1 0.889 0.02 . 1 . . . . . . . . 5504 1 1305 . 1 1 119 119 LEU C C 13 177.500 0.05 . . . . . . . . . . 5504 1 1306 . 1 1 120 120 ALA N N 15 123.780 0.05 . . . . . . . . . . 5504 1 1307 . 1 1 120 120 ALA H H 1 8.081 0.02 . . . . . . . . . . 5504 1 1308 . 1 1 120 120 ALA CA C 13 52.584 0.05 . . . . . . . . . . 5504 1 1309 . 1 1 120 120 ALA HA H 1 4.295 0.02 . . . . . . . . . . 5504 1 1310 . 1 1 120 120 ALA HB1 H 1 1.407 0.02 . 1 . . . . . . . . 5504 1 1311 . 1 1 120 120 ALA HB2 H 1 1.407 0.02 . 1 . . . . . . . . 5504 1 1312 . 1 1 120 120 ALA HB3 H 1 1.407 0.02 . 1 . . . . . . . . 5504 1 1313 . 1 1 120 120 ALA CB C 13 18.899 0.05 . . . . . . . . . . 5504 1 1314 . 1 1 120 120 ALA C C 13 177.763 0.05 . . . . . . . . . . 5504 1 1315 . 1 1 121 121 LYS N N 15 120.255 0.05 . . . . . . . . . . 5504 1 1316 . 1 1 121 121 LYS H H 1 8.069 0.02 . . . . . . . . . . 5504 1 1317 . 1 1 121 121 LYS CA C 13 55.992 0.05 . . . . . . . . . . 5504 1 1318 . 1 1 121 121 LYS HA H 1 4.295 0.02 . . . . . . . . . . 5504 1 1319 . 1 1 121 121 LYS CB C 13 33.135 0.05 . . . . . . . . . . 5504 1 1320 . 1 1 121 121 LYS HB2 H 1 1.872 0.02 . 1 . . . . . . . . 5504 1 1321 . 1 1 121 121 LYS HB3 H 1 1.872 0.02 . 1 . . . . . . . . 5504 1 1322 . 1 1 121 121 LYS HG2 H 1 1.486 0.02 . 1 . . . . . . . . 5504 1 1323 . 1 1 121 121 LYS HG3 H 1 1.486 0.02 . 1 . . . . . . . . 5504 1 1324 . 1 1 121 121 LYS HD2 H 1 1.781 0.02 . 1 . . . . . . . . 5504 1 1325 . 1 1 121 121 LYS HD3 H 1 1.781 0.02 . 1 . . . . . . . . 5504 1 1326 . 1 1 121 121 LYS HE2 H 1 3.015 0.02 . 1 . . . . . . . . 5504 1 1327 . 1 1 121 121 LYS HE3 H 1 3.015 0.02 . 1 . . . . . . . . 5504 1 1328 . 1 1 121 121 LYS C C 13 176.236 0.05 . . . . . . . . . . 5504 1 1329 . 1 1 122 122 ALA N N 15 125.618 0.05 . . . . . . . . . . 5504 1 1330 . 1 1 122 122 ALA H H 1 8.243 0.02 . . . . . . . . . . 5504 1 1331 . 1 1 122 122 ALA CA C 13 52.383 0.05 . . . . . . . . . . 5504 1 1332 . 1 1 122 122 ALA HA H 1 4.366 0.02 . . . . . . . . . . 5504 1 1333 . 1 1 122 122 ALA HB1 H 1 1.418 0.02 . 1 . . . . . . . . 5504 1 1334 . 1 1 122 122 ALA HB2 H 1 1.418 0.02 . 1 . . . . . . . . 5504 1 1335 . 1 1 122 122 ALA HB3 H 1 1.418 0.02 . 1 . . . . . . . . 5504 1 1336 . 1 1 122 122 ALA CB C 13 19.701 0.05 . . . . . . . . . . 5504 1 1337 . 1 1 122 122 ALA C C 13 177.091 0.05 . . . . . . . . . . 5504 1 1338 . 1 1 123 123 GLY N N 15 114.571 0.05 . . . . . . . . . . 5504 1 1339 . 1 1 123 123 GLY H H 1 7.921 0.02 . . . . . . . . . . 5504 1 1340 . 1 1 123 123 GLY CA C 13 46.368 0.05 . . . . . . . . . . 5504 1 1341 . 1 1 123 123 GLY HA2 H 1 3.761 0.02 . 1 . . . . . . . . 5504 1 1342 . 1 1 123 123 GLY HA3 H 1 3.761 0.02 . 1 . . . . . . . . 5504 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 5504 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Ex-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 2 $sample_2 . 5504 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 LEU H . . . . 1 1 3 3 LEU HA . . . 6.4 . . 0.5 . . . . . . . . . . . 5504 1 2 3JHNHA . 1 1 5 5 SER H . . . . 1 1 5 5 SER HA . . . 4.8 . . 0.5 . . . . . . . . . . . 5504 1 3 3JHNHA . 1 1 6 6 ALA H . . . . 1 1 6 6 ALA HA . . . 1.8 . . 0.5 . . . . . . . . . . . 5504 1 4 3JHNHA . 1 1 7 7 LEU H . . . . 1 1 7 7 LEU HA . . . 4.4 . . 0.5 . . . . . . . . . . . 5504 1 5 3JHNHA . 1 1 8 8 SER H . . . . 1 1 8 8 SER HA . . . 7.6 . . 0.5 . . . . . . . . . . . 5504 1 6 3JHNHA . 1 1 9 9 THR H . . . . 1 1 9 9 THR HA . . . 7.5 . . 0.5 . . . . . . . . . . . 5504 1 7 3JHNHA . 1 1 10 10 ASP H . . . . 1 1 10 10 ASP HA . . . 5.0 . . 0.5 . . . . . . . . . . . 5504 1 8 3JHNHA . 1 1 12 12 LYS H . . . . 1 1 12 12 LYS HA . . . 5.0 . . 0.5 . . . . . . . . . . . 5504 1 9 3JHNHA . 1 1 13 13 LEU H . . . . 1 1 13 13 LEU HA . . . 3.4 . . 0.5 . . . . . . . . . . . 5504 1 10 3JHNHA . 1 1 14 14 SER H . . . . 1 1 14 14 SER HA . . . 4.0 . . 0.5 . . . . . . . . . . . 5504 1 11 3JHNHA . 1 1 15 15 LEU H . . . . 1 1 15 15 LEU HA . . . 6.2 . . 0.5 . . . . . . . . . . . 5504 1 12 3JHNHA . 1 1 16 16 MET H . . . . 1 1 16 16 MET HA . . . 2.4 . . 0.5 . . . . . . . . . . . 5504 1 13 3JHNHA . 1 1 18 18 TRP H . . . . 1 1 18 18 TRP HA . . . 7.1 . . 0.5 . . . . . . . . . . . 5504 1 14 3JHNHA . 1 1 19 19 PHE H . . . . 1 1 19 19 PHE HA . . . 8.4 . . 0.5 . . . . . . . . . . . 5504 1 15 3JHNHA . 1 1 20 20 HIS H . . . . 1 1 20 20 HIS HA . . . 8.8 . . 0.5 . . . . . . . . . . . 5504 1 16 3JHNHA . 1 1 22 22 LYS H . . . . 1 1 22 22 LYS HA . . . 5.6 . . 0.5 . . . . . . . . . . . 5504 1 17 3JHNHA . 1 1 23 23 ILE H . . . . 1 1 23 23 ILE HA . . . 9.2 . . 0.5 . . . . . . . . . . . 5504 1 18 3JHNHA . 1 1 24 24 SER H . . . . 1 1 24 24 SER HA . . . 5.6 . . 0.5 . . . . . . . . . . . 5504 1 19 3JHNHA . 1 1 26 26 GLN H . . . . 1 1 26 26 GLN HA . . . 4.7 . . 0.5 . . . . . . . . . . . 5504 1 20 3JHNHA . 1 1 27 27 GLU H . . . . 1 1 27 27 GLU HA . . . 4.1 . . 0.5 . . . . . . . . . . . 5504 1 21 3JHNHA . 1 1 28 28 ALA H . . . . 1 1 28 28 ALA HA . . . 3.2 . . 0.5 . . . . . . . . . . . 5504 1 22 3JHNHA . 1 1 29 29 ILE H . . . . 1 1 29 29 ILE HA . . . 3.3 . . 0.5 . . . . . . . . . . . 5504 1 23 3JHNHA . 1 1 30 30 GLN H . . . . 1 1 30 30 GLN HA . . . 4.6 . . 0.5 . . . . . . . . . . . 5504 1 24 3JHNHA . 1 1 31 31 GLN H . . . . 1 1 31 31 GLN HA . . . 1.9 . . 0.5 . . . . . . . . . . . 5504 1 25 3JHNHA . 1 1 32 32 LEU H . . . . 1 1 32 32 LEU HA . . . 5.4 . . 0.5 . . . . . . . . . . . 5504 1 26 3JHNHA . 1 1 33 33 GLN H . . . . 1 1 33 33 GLN HA . . . 8.2 . . 0.5 . . . . . . . . . . . 5504 1 27 3JHNHA . 1 1 36 36 GLU H . . . . 1 1 36 36 GLU HA . . . 4.5 . . 0.5 . . . . . . . . . . . 5504 1 28 3JHNHA . 1 1 37 37 ASP H . . . . 1 1 37 37 ASP HA . . . 2.4 . . 0.5 . . . . . . . . . . . 5504 1 29 3JHNHA . 1 1 39 39 LEU H . . . . 1 1 39 39 LEU HA . . . 5.6 . . 0.5 . . . . . . . . . . . 5504 1 30 3JHNHA . 1 1 40 40 PHE H . . . . 1 1 40 40 PHE HA . . . 8.6 . . 0.5 . . . . . . . . . . . 5504 1 31 3JHNHA . 1 1 41 41 LEU H . . . . 1 1 41 41 LEU HA . . . 5.1 . . 0.5 . . . . . . . . . . . 5504 1 32 3JHNHA . 1 1 42 42 VAL H . . . . 1 1 42 42 VAL HA . . . 7.9 . . 0.5 . . . . . . . . . . . 5504 1 33 3JHNHA . 1 1 43 43 ARG H . . . . 1 1 43 43 ARG HA . . . 7.6 . . 0.5 . . . . . . . . . . . 5504 1 34 3JHNHA . 1 1 44 44 GLU H . . . . 1 1 44 44 GLU HA . . . 7.8 . . 0.5 . . . . . . . . . . . 5504 1 35 3JHNHA . 1 1 45 45 SER H . . . . 1 1 45 45 SER HA . . . 4.8 . . 0.5 . . . . . . . . . . . 5504 1 36 3JHNHA . 1 1 47 47 ARG H . . . . 1 1 47 47 ARG HA . . . 6.9 . . 0.5 . . . . . . . . . . . 5504 1 37 3JHNHA . 1 1 48 48 HIS H . . . . 1 1 48 48 HIS HA . . . 9.3 . . 0.5 . . . . . . . . . . . 5504 1 38 3JHNHA . 1 1 51 51 ASP H . . . . 1 1 51 51 ASP HA . . . 7.7 . . 0.5 . . . . . . . . . . . 5504 1 39 3JHNHA . 1 1 52 52 TYR H . . . . 1 1 52 52 TYR HA . . . 8.5 . . 0.5 . . . . . . . . . . . 5504 1 40 3JHNHA . 1 1 53 53 VAL H . . . . 1 1 53 53 VAL HA . . . 7.7 . . 0.5 . . . . . . . . . . . 5504 1 41 3JHNHA . 1 1 54 54 LEU H . . . . 1 1 54 54 LEU HA . . . 8.2 . . 0.5 . . . . . . . . . . . 5504 1 42 3JHNHA . 1 1 55 55 CYS H . . . . 1 1 55 55 CYS HA . . . 8.2 . . 0.5 . . . . . . . . . . . 5504 1 43 3JHNHA . 1 1 56 56 VAL H . . . . 1 1 56 56 VAL HA . . . 8.6 . . 0.5 . . . . . . . . . . . 5504 1 44 3JHNHA . 1 1 57 57 SER H . . . . 1 1 57 57 SER HA . . . 10.0 . . 0.5 . . . . . . . . . . . 5504 1 45 3JHNHA . 1 1 58 58 PHE H . . . . 1 1 58 58 PHE HA . . . 5.5 . . 0.5 . . . . . . . . . . . 5504 1 46 3JHNHA . 1 1 60 60 ARG H . . . . 1 1 60 60 ARG HA . . . 6.3 . . 0.5 . . . . . . . . . . . 5504 1 47 3JHNHA . 1 1 61 61 ASP H . . . . 1 1 61 61 ASP HA . . . 7.2 . . 0.5 . . . . . . . . . . . 5504 1 48 3JHNHA . 1 1 62 62 VAL H . . . . 1 1 62 62 VAL HA . . . 6.3 . . 0.5 . . . . . . . . . . . 5504 1 49 3JHNHA . 1 1 63 63 ILE H . . . . 1 1 63 63 ILE HA . . . 8.6 . . 0.5 . . . . . . . . . . . 5504 1 50 3JHNHA . 1 1 64 64 HIS H . . . . 1 1 64 64 HIS HA . . . 8.1 . . 0.5 . . . . . . . . . . . 5504 1 51 3JHNHA . 1 1 65 65 TYR H . . . . 1 1 65 65 TYR HA . . . 8.3 . . 0.5 . . . . . . . . . . . 5504 1 52 3JHNHA . 1 1 66 66 ARG H . . . . 1 1 66 66 ARG HA . . . 4.9 . . 0.5 . . . . . . . . . . . 5504 1 53 3JHNHA . 1 1 67 67 VAL H . . . . 1 1 67 67 VAL HA . . . 9.0 . . 0.5 . . . . . . . . . . . 5504 1 54 3JHNHA . 1 1 68 68 LEU H . . . . 1 1 68 68 LEU HA . . . 7.1 . . 0.5 . . . . . . . . . . . 5504 1 55 3JHNHA . 1 1 69 69 HIS H . . . . 1 1 69 69 HIS HA . . . 4.9 . . 0.5 . . . . . . . . . . . 5504 1 56 3JHNHA . 1 1 70 70 ARG H . . . . 1 1 70 70 ARG HA . . . 7.5 . . 0.5 . . . . . . . . . . . 5504 1 57 3JHNHA . 1 1 73 73 HIS H . . . . 1 1 73 73 HIS HA . . . 7.2 . . 0.5 . . . . . . . . . . . 5504 1 58 3JHNHA . 1 1 74 74 LEU H . . . . 1 1 74 74 LEU HA . . . 8.3 . . 0.5 . . . . . . . . . . . 5504 1 59 3JHNHA . 1 1 75 75 THR H . . . . 1 1 75 75 THR HA . . . 6.2 . . 0.5 . . . . . . . . . . . 5504 1 60 3JHNHA . 1 1 76 76 ILE H . . . . 1 1 76 76 ILE HA . . . 9.8 . . 0.5 . . . . . . . . . . . 5504 1 61 3JHNHA . 1 1 77 77 ASP H . . . . 1 1 77 77 ASP HA . . . 7.8 . . 0.5 . . . . . . . . . . . 5504 1 62 3JHNHA . 1 1 78 78 GLU H . . . . 1 1 78 78 GLU HA . . . 6.9 . . 0.5 . . . . . . . . . . . 5504 1 63 3JHNHA . 1 1 79 79 ALA H . . . . 1 1 79 79 ALA HA . . . 8.3 . . 0.5 . . . . . . . . . . . 5504 1 64 3JHNHA . 1 1 80 80 VAL H . . . . 1 1 80 80 VAL HA . . . 7.5 . . 0.5 . . . . . . . . . . . 5504 1 65 3JHNHA . 1 1 81 81 CYS H . . . . 1 1 81 81 CYS HA . . . 8.9 . . 0.5 . . . . . . . . . . . 5504 1 66 3JHNHA . 1 1 82 82 PHE H . . . . 1 1 82 82 PHE HA . . . 10.4 . . 0.5 . . . . . . . . . . . 5504 1 67 3JHNHA . 1 1 83 83 CYS H . . . . 1 1 83 83 CYS HA . . . 5.5 . . 0.5 . . . . . . . . . . . 5504 1 68 3JHNHA . 1 1 84 84 ASN H . . . . 1 1 84 84 ASN HA . . . 6.0 . . 0.5 . . . . . . . . . . . 5504 1 69 3JHNHA . 1 1 85 85 LEU H . . . . 1 1 85 85 LEU HA . . . 3.2 . . 0.5 . . . . . . . . . . . 5504 1 70 3JHNHA . 1 1 86 86 MET H . . . . 1 1 86 86 MET HA . . . 4.8 . . 0.5 . . . . . . . . . . . 5504 1 71 3JHNHA . 1 1 87 87 ASP H . . . . 1 1 87 87 ASP HA . . . 3.2 . . 0.5 . . . . . . . . . . . 5504 1 72 3JHNHA . 1 1 88 88 MET H . . . . 1 1 88 88 MET HA . . . 3.3 . . 0.5 . . . . . . . . . . . 5504 1 73 3JHNHA . 1 1 89 89 VAL H . . . . 1 1 89 89 VAL HA . . . 3.8 . . 0.5 . . . . . . . . . . . 5504 1 74 3JHNHA . 1 1 90 90 GLU H . . . . 1 1 90 90 GLU HA . . . 4.1 . . 0.5 . . . . . . . . . . . 5504 1 75 3JHNHA . 1 1 91 91 HIS H . . . . 1 1 91 91 HIS HA . . . 2.4 . . 0.5 . . . . . . . . . . . 5504 1 76 3JHNHA . 1 1 92 92 TYR H . . . . 1 1 92 92 TYR HA . . . 6.4 . . 0.5 . . . . . . . . . . . 5504 1 77 3JHNHA . 1 1 93 93 THR H . . . . 1 1 93 93 THR HA . . . 6.5 . . 0.5 . . . . . . . . . . . 5504 1 78 3JHNHA . 1 1 94 94 ARG H . . . . 1 1 94 94 ARG HA . . . 6.8 . . 0.5 . . . . . . . . . . . 5504 1 79 3JHNHA . 1 1 95 95 ASP H . . . . 1 1 95 95 ASP HA . . . 7.9 . . 0.5 . . . . . . . . . . . 5504 1 80 3JHNHA . 1 1 96 96 LYS H . . . . 1 1 96 96 LYS HA . . . 4.8 . . 0.5 . . . . . . . . . . . 5504 1 81 3JHNHA . 1 1 98 98 ALA H . . . . 1 1 98 98 ALA HA . . . 7.0 . . 0.5 . . . . . . . . . . . 5504 1 82 3JHNHA . 1 1 99 99 ILE H . . . . 1 1 99 99 ILE HA . . . 7.7 . . 0.5 . . . . . . . . . . . 5504 1 83 3JHNHA . 1 1 100 100 CYS H . . . . 1 1 100 100 CYS HA . . . 5.0 . . 0.5 . . . . . . . . . . . 5504 1 84 3JHNHA . 1 1 101 101 THR H . . . . 1 1 101 101 THR HA . . . 5.8 . . 0.5 . . . . . . . . . . . 5504 1 85 3JHNHA . 1 1 102 102 LYS H . . . . 1 1 102 102 LYS HA . . . 4.6 . . 0.5 . . . . . . . . . . . 5504 1 86 3JHNHA . 1 1 103 103 LEU H . . . . 1 1 103 103 LEU HA . . . 4.5 . . 0.5 . . . . . . . . . . . 5504 1 87 3JHNHA . 1 1 104 104 VAL H . . . . 1 1 104 104 VAL HA . . . 9.0 . . 0.5 . . . . . . . . . . . 5504 1 88 3JHNHA . 1 1 105 105 LYS H . . . . 1 1 105 105 LYS HA . . . 6.7 . . 0.5 . . . . . . . . . . . 5504 1 89 3JHNHA . 1 1 107 107 LYS H . . . . 1 1 107 107 LYS HA . . . 8.3 . . 0.5 . . . . . . . . . . . 5504 1 90 3JHNHA . 1 1 108 108 ARG H . . . . 1 1 108 108 ARG HA . . . 4.8 . . 0.5 . . . . . . . . . . . 5504 1 91 3JHNHA . 1 1 109 109 LYS H . . . . 1 1 109 109 LYS HA . . . 5.8 . . 0.5 . . . . . . . . . . . 5504 1 92 3JHNHA . 1 1 110 110 GLN H . . . . 1 1 110 110 GLN HA . . . 5.5 . . 0.5 . . . . . . . . . . . 5504 1 93 3JHNHA . 1 1 112 112 ALA H . . . . 1 1 112 112 ALA HA . . . 5.1 . . 0.5 . . . . . . . . . . . 5504 1 94 3JHNHA . 1 1 113 113 LYS H . . . . 1 1 113 113 LYS HA . . . 6.5 . . 0.5 . . . . . . . . . . . 5504 1 95 3JHNHA . 1 1 114 114 SER H . . . . 1 1 114 114 SER HA . . . 7.3 . . 0.5 . . . . . . . . . . . 5504 1 96 3JHNHA . 1 1 115 115 ALA H . . . . 1 1 115 115 ALA HA . . . 4.6 . . 0.5 . . . . . . . . . . . 5504 1 97 3JHNHA . 1 1 116 116 GLU H . . . . 1 1 116 116 GLU HA . . . 5.7 . . 0.5 . . . . . . . . . . . 5504 1 98 3JHNHA . 1 1 118 118 GLU H . . . . 1 1 118 118 GLU HA . . . 5.6 . . 0.5 . . . . . . . . . . . 5504 1 99 3JHNHA . 1 1 119 119 LEU H . . . . 1 1 119 119 LEU HA . . . 8.0 . . 0.5 . . . . . . . . . . . 5504 1 100 3JHNHA . 1 1 120 120 ALA H . . . . 1 1 120 120 ALA HA . . . 7.9 . . 0.5 . . . . . . . . . . . 5504 1 101 3JHNHA . 1 1 121 121 LYS H . . . . 1 1 121 121 LYS HA . . . 6.2 . . 0.5 . . . . . . . . . . . 5504 1 102 3JHNHA . 1 1 122 122 ALA H . . . . 1 1 122 122 ALA HA . . . 6.6 . . 0.5 . . . . . . . . . . . 5504 1 stop_ save_