data_53519 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53519 _Entry.Title ; Solid-state NMR assignment data of CalY2 filaments ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-02-02 _Entry.Accession_date 2026-02-02 _Entry.Last_release_date 2026-02-05 _Entry.Original_release_date 2026-02-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Florian Lindemann . . . 0000-0002-5183-3120 53519 2 Hartmut Oschkinat . . . 0000-0002-4384-9544 53519 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53519 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 293 53519 '15N chemical shifts' 81 53519 '1H chemical shifts' 81 53519 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 . . 2026-03-02 . original BMRB . 53519 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53519 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41611200 _Citation.DOI 10.1016/j.jmb.2026.169661 _Citation.Full_citation . _Citation.Title ; Conservation and specificity in Bacillus biofilm dynamics: on structure and function of B. cereus Camelysins. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 169661 _Citation.Page_last 169661 _Citation.Year 2026 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Anne Diehl A. . . . 53519 1 2 Florian Lindemann F. . . . 53519 1 3 Nils Cremer N. . . . 53519 1 4 Yvette Roske Y. . . . 53519 1 5 Matthias Hiller M. . . . 53519 1 6 Barth 'van Rossum' B. . . . 53519 1 7 Martina Leidert M. . . . 53519 1 8 Kursad Turgay K. . . . 53519 1 9 Hartmut Oschkinat H. . . . 53519 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53519 _Assembly.ID 1 _Assembly.Name 'CalY2 filament' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CalY2 1 $entity_1 . . yes native no no . . . 53519 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53519 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FFSDKEVSNNTFAAGTLDLA LNPSTVVNVSNLKPGDTIEK EFKLENKGSLDIKKVLLKTD YNVEDVKKDNKDDFGKHIKV TFLKNVDKHETIVKQTTLDK LKGDTLTAVDNDLSAWFWDE KGISAGKSDKFKVKFEFVDN GKDQNQFQGDKLQLNWTFDA QQTAGEER ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'sequence start with residue 28 (phenylalanine)' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 168 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 19010.25 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes UNP A0A0E3SV09 . 'CalY family protein' . . . . . . . . . . . . . . 53519 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Biofilm protein' 53519 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 28 PHE . 53519 1 2 29 PHE . 53519 1 3 30 SER . 53519 1 4 31 ASP . 53519 1 5 32 LYS . 53519 1 6 33 GLU . 53519 1 7 34 VAL . 53519 1 8 35 SER . 53519 1 9 36 ASN . 53519 1 10 37 ASN . 53519 1 11 38 THR . 53519 1 12 39 PHE . 53519 1 13 40 ALA . 53519 1 14 41 ALA . 53519 1 15 42 GLY . 53519 1 16 43 THR . 53519 1 17 44 LEU . 53519 1 18 45 ASP . 53519 1 19 46 LEU . 53519 1 20 47 ALA . 53519 1 21 48 LEU . 53519 1 22 49 ASN . 53519 1 23 50 PRO . 53519 1 24 51 SER . 53519 1 25 52 THR . 53519 1 26 53 VAL . 53519 1 27 54 VAL . 53519 1 28 55 ASN . 53519 1 29 56 VAL . 53519 1 30 57 SER . 53519 1 31 58 ASN . 53519 1 32 59 LEU . 53519 1 33 60 LYS . 53519 1 34 61 PRO . 53519 1 35 62 GLY . 53519 1 36 63 ASP . 53519 1 37 64 THR . 53519 1 38 65 ILE . 53519 1 39 66 GLU . 53519 1 40 67 LYS . 53519 1 41 68 GLU . 53519 1 42 69 PHE . 53519 1 43 70 LYS . 53519 1 44 71 LEU . 53519 1 45 72 GLU . 53519 1 46 73 ASN . 53519 1 47 74 LYS . 53519 1 48 75 GLY . 53519 1 49 76 SER . 53519 1 50 77 LEU . 53519 1 51 78 ASP . 53519 1 52 79 ILE . 53519 1 53 80 LYS . 53519 1 54 81 LYS . 53519 1 55 82 VAL . 53519 1 56 83 LEU . 53519 1 57 84 LEU . 53519 1 58 85 LYS . 53519 1 59 86 THR . 53519 1 60 87 ASP . 53519 1 61 88 TYR . 53519 1 62 89 ASN . 53519 1 63 90 VAL . 53519 1 64 91 GLU . 53519 1 65 92 ASP . 53519 1 66 93 VAL . 53519 1 67 94 LYS . 53519 1 68 95 LYS . 53519 1 69 96 ASP . 53519 1 70 97 ASN . 53519 1 71 98 LYS . 53519 1 72 99 ASP . 53519 1 73 100 ASP . 53519 1 74 101 PHE . 53519 1 75 102 GLY . 53519 1 76 103 LYS . 53519 1 77 104 HIS . 53519 1 78 105 ILE . 53519 1 79 106 LYS . 53519 1 80 107 VAL . 53519 1 81 108 THR . 53519 1 82 109 PHE . 53519 1 83 110 LEU . 53519 1 84 111 LYS . 53519 1 85 112 ASN . 53519 1 86 113 VAL . 53519 1 87 114 ASP . 53519 1 88 115 LYS . 53519 1 89 116 HIS . 53519 1 90 117 GLU . 53519 1 91 118 THR . 53519 1 92 119 ILE . 53519 1 93 120 VAL . 53519 1 94 121 LYS . 53519 1 95 122 GLN . 53519 1 96 123 THR . 53519 1 97 124 THR . 53519 1 98 125 LEU . 53519 1 99 126 ASP . 53519 1 100 127 LYS . 53519 1 101 128 LEU . 53519 1 102 129 LYS . 53519 1 103 130 GLY . 53519 1 104 131 ASP . 53519 1 105 132 THR . 53519 1 106 133 LEU . 53519 1 107 134 THR . 53519 1 108 135 ALA . 53519 1 109 136 VAL . 53519 1 110 137 ASP . 53519 1 111 138 ASN . 53519 1 112 139 ASP . 53519 1 113 140 LEU . 53519 1 114 141 SER . 53519 1 115 142 ALA . 53519 1 116 143 TRP . 53519 1 117 144 PHE . 53519 1 118 145 TRP . 53519 1 119 146 ASP . 53519 1 120 147 GLU . 53519 1 121 148 LYS . 53519 1 122 149 GLY . 53519 1 123 150 ILE . 53519 1 124 151 SER . 53519 1 125 152 ALA . 53519 1 126 153 GLY . 53519 1 127 154 LYS . 53519 1 128 155 SER . 53519 1 129 156 ASP . 53519 1 130 157 LYS . 53519 1 131 158 PHE . 53519 1 132 159 LYS . 53519 1 133 160 VAL . 53519 1 134 161 LYS . 53519 1 135 162 PHE . 53519 1 136 163 GLU . 53519 1 137 164 PHE . 53519 1 138 165 VAL . 53519 1 139 166 ASP . 53519 1 140 167 ASN . 53519 1 141 168 GLY . 53519 1 142 169 LYS . 53519 1 143 170 ASP . 53519 1 144 171 GLN . 53519 1 145 172 ASN . 53519 1 146 173 GLN . 53519 1 147 174 PHE . 53519 1 148 175 GLN . 53519 1 149 176 GLY . 53519 1 150 177 ASP . 53519 1 151 178 LYS . 53519 1 152 179 LEU . 53519 1 153 180 GLN . 53519 1 154 181 LEU . 53519 1 155 182 ASN . 53519 1 156 183 TRP . 53519 1 157 184 THR . 53519 1 158 185 PHE . 53519 1 159 186 ASP . 53519 1 160 187 ALA . 53519 1 161 188 GLN . 53519 1 162 189 GLN . 53519 1 163 190 THR . 53519 1 164 191 ALA . 53519 1 165 192 GLY . 53519 1 166 193 GLU . 53519 1 167 194 GLU . 53519 1 168 195 ARG . 53519 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 . PHE 1 1 53519 1 . PHE 2 2 53519 1 . SER 3 3 53519 1 . ASP 4 4 53519 1 . LYS 5 5 53519 1 . GLU 6 6 53519 1 . VAL 7 7 53519 1 . SER 8 8 53519 1 . ASN 9 9 53519 1 . ASN 10 10 53519 1 . THR 11 11 53519 1 . PHE 12 12 53519 1 . ALA 13 13 53519 1 . ALA 14 14 53519 1 . GLY 15 15 53519 1 . THR 16 16 53519 1 . LEU 17 17 53519 1 . ASP 18 18 53519 1 . LEU 19 19 53519 1 . ALA 20 20 53519 1 . LEU 21 21 53519 1 . ASN 22 22 53519 1 . PRO 23 23 53519 1 . SER 24 24 53519 1 . THR 25 25 53519 1 . VAL 26 26 53519 1 . VAL 27 27 53519 1 . ASN 28 28 53519 1 . VAL 29 29 53519 1 . SER 30 30 53519 1 . ASN 31 31 53519 1 . LEU 32 32 53519 1 . LYS 33 33 53519 1 . PRO 34 34 53519 1 . GLY 35 35 53519 1 . ASP 36 36 53519 1 . THR 37 37 53519 1 . ILE 38 38 53519 1 . GLU 39 39 53519 1 . LYS 40 40 53519 1 . GLU 41 41 53519 1 . PHE 42 42 53519 1 . LYS 43 43 53519 1 . LEU 44 44 53519 1 . GLU 45 45 53519 1 . ASN 46 46 53519 1 . LYS 47 47 53519 1 . GLY 48 48 53519 1 . SER 49 49 53519 1 . LEU 50 50 53519 1 . ASP 51 51 53519 1 . ILE 52 52 53519 1 . LYS 53 53 53519 1 . LYS 54 54 53519 1 . VAL 55 55 53519 1 . LEU 56 56 53519 1 . LEU 57 57 53519 1 . LYS 58 58 53519 1 . THR 59 59 53519 1 . ASP 60 60 53519 1 . TYR 61 61 53519 1 . ASN 62 62 53519 1 . VAL 63 63 53519 1 . GLU 64 64 53519 1 . ASP 65 65 53519 1 . VAL 66 66 53519 1 . LYS 67 67 53519 1 . LYS 68 68 53519 1 . ASP 69 69 53519 1 . ASN 70 70 53519 1 . LYS 71 71 53519 1 . ASP 72 72 53519 1 . ASP 73 73 53519 1 . PHE 74 74 53519 1 . GLY 75 75 53519 1 . LYS 76 76 53519 1 . HIS 77 77 53519 1 . ILE 78 78 53519 1 . LYS 79 79 53519 1 . VAL 80 80 53519 1 . THR 81 81 53519 1 . PHE 82 82 53519 1 . LEU 83 83 53519 1 . LYS 84 84 53519 1 . ASN 85 85 53519 1 . VAL 86 86 53519 1 . ASP 87 87 53519 1 . LYS 88 88 53519 1 . HIS 89 89 53519 1 . GLU 90 90 53519 1 . THR 91 91 53519 1 . ILE 92 92 53519 1 . VAL 93 93 53519 1 . LYS 94 94 53519 1 . GLN 95 95 53519 1 . THR 96 96 53519 1 . THR 97 97 53519 1 . LEU 98 98 53519 1 . ASP 99 99 53519 1 . LYS 100 100 53519 1 . LEU 101 101 53519 1 . LYS 102 102 53519 1 . GLY 103 103 53519 1 . ASP 104 104 53519 1 . THR 105 105 53519 1 . LEU 106 106 53519 1 . THR 107 107 53519 1 . ALA 108 108 53519 1 . VAL 109 109 53519 1 . ASP 110 110 53519 1 . ASN 111 111 53519 1 . ASP 112 112 53519 1 . LEU 113 113 53519 1 . SER 114 114 53519 1 . ALA 115 115 53519 1 . TRP 116 116 53519 1 . PHE 117 117 53519 1 . TRP 118 118 53519 1 . ASP 119 119 53519 1 . GLU 120 120 53519 1 . LYS 121 121 53519 1 . GLY 122 122 53519 1 . ILE 123 123 53519 1 . SER 124 124 53519 1 . ALA 125 125 53519 1 . GLY 126 126 53519 1 . LYS 127 127 53519 1 . SER 128 128 53519 1 . ASP 129 129 53519 1 . LYS 130 130 53519 1 . PHE 131 131 53519 1 . LYS 132 132 53519 1 . VAL 133 133 53519 1 . LYS 134 134 53519 1 . PHE 135 135 53519 1 . GLU 136 136 53519 1 . PHE 137 137 53519 1 . VAL 138 138 53519 1 . ASP 139 139 53519 1 . ASN 140 140 53519 1 . GLY 141 141 53519 1 . LYS 142 142 53519 1 . ASP 143 143 53519 1 . GLN 144 144 53519 1 . ASN 145 145 53519 1 . GLN 146 146 53519 1 . PHE 147 147 53519 1 . GLN 148 148 53519 1 . GLY 149 149 53519 1 . ASP 150 150 53519 1 . LYS 151 151 53519 1 . LEU 152 152 53519 1 . GLN 153 153 53519 1 . LEU 154 154 53519 1 . ASN 155 155 53519 1 . TRP 156 156 53519 1 . THR 157 157 53519 1 . PHE 158 158 53519 1 . ASP 159 159 53519 1 . ALA 160 160 53519 1 . GLN 161 161 53519 1 . GLN 162 162 53519 1 . THR 163 163 53519 1 . ALA 164 164 53519 1 . GLY 165 165 53519 1 . GLU 166 166 53519 1 . GLU 167 167 53519 1 . ARG 168 168 53519 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53519 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1396 organism . 'Bacillus cereus' 'Bacillus cereus' . . Bacteria . Bacillus cereus . . . . . . . . . . . caly2 . 53519 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53519 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli T7Express . . plasmid . . pCA528 . . . 53519 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53519 _Sample.ID 1 _Sample.Name 'CalY2 filament sediment' _Sample.Type 'gel solution' _Sample.Sub_type . _Sample.Details 'Sedimentation for 230,000 xg and 30 minutes hours at 8degC' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% H2O' _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 'CalY2 filament' '[U-100% 13C; U-100% 15N, U-100% 2H, back-exchanged]' . . 1 $entity_1 . . 100 . . mM 100 . . . 53519 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53519 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'CalY2 filament conditions' _Sample_condition_list.Details '1.3 mm ZrO2 rotor spun at 60 kHz with cooling by BCU II (1200 liter per hour | 252 K)' 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 7.5 . pH 53519 1 pressure 1 . atm 53519 1 temperature 25 . K 53519 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53519 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.3.2.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53519 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 53519 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53519 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53519 1 2 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53519 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53519 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53519 1 5 '3D CBCANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53519 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53519 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53519 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Measured nuclei' _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.251449530 . . . . . 53519 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 53519 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 53519 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53519 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'CalY3 assignments' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' . . . 53519 1 2 '3D HNCACO' . . . 53519 1 3 '3D HNCO' . . . 53519 1 4 '3D HN(CO)CA' . . . 53519 1 5 '3D CBCANH' . . . 53519 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53519 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 PHE C C 13 172.487662 0.02675505398 . 1 . . . . . 28 PHE C . 53519 1 2 . 1 . 1 1 1 PHE CA C 13 55.49013298 0.02802750518 . 1 . . . . . 28 PHE CA . 53519 1 3 . 1 . 1 1 1 PHE CB C 13 39.61911424 . . 1 . . . . . 28 PHE CB . 53519 1 4 . 1 . 1 2 2 PHE H H 1 10.37571857 0.005702385297 . 1 . . . . . 29 PHE H . 53519 1 5 . 1 . 1 2 2 PHE C C 13 175.5764547 0.03451817795 . 1 . . . . . 29 PHE C . 53519 1 6 . 1 . 1 2 2 PHE CA C 13 51.06626649 0.04649181452 . 1 . . . . . 29 PHE CA . 53519 1 7 . 1 . 1 2 2 PHE CB C 13 39.64846281 0.08043660953 . 1 . . . . . 29 PHE CB . 53519 1 8 . 1 . 1 2 2 PHE N N 15 120.1720804 0.03736728089 . 1 . . . . . 29 PHE N . 53519 1 9 . 1 . 1 3 3 SER H H 1 10.47314789 0.01396814366 . 1 . . . . . 30 SER H . 53519 1 10 . 1 . 1 3 3 SER C C 13 172.6258816 0.04473806472 . 1 . . . . . 30 SER C . 53519 1 11 . 1 . 1 3 3 SER CA C 13 58.22183464 0.07250179503 . 1 . . . . . 30 SER CA . 53519 1 12 . 1 . 1 3 3 SER CB C 13 65.74981768 0.006686072429 . 1 . . . . . 30 SER CB . 53519 1 13 . 1 . 1 3 3 SER N N 15 116.9046926 0.05749645136 . 1 . . . . . 30 SER N . 53519 1 14 . 1 . 1 4 4 ASP H H 1 8.127659814 0.02205568153 . 1 . . . . . 31 ASP H . 53519 1 15 . 1 . 1 4 4 ASP C C 13 173.7196038 0.06719950827 . 1 . . . . . 31 ASP C . 53519 1 16 . 1 . 1 4 4 ASP CA C 13 54.60762582 0.0249331886 . 1 . . . . . 31 ASP CA . 53519 1 17 . 1 . 1 4 4 ASP CB C 13 43.92647434 . . 1 . . . . . 31 ASP CB . 53519 1 18 . 1 . 1 4 4 ASP N N 15 113.1916214 0.06916501386 . 1 . . . . . 31 ASP N . 53519 1 19 . 1 . 1 11 11 THR C C 13 174.9995274 0.03764872404 . 1 . . . . . 38 THR C . 53519 1 20 . 1 . 1 11 11 THR CA C 13 61.33935103 0.06495911102 . 1 . . . . . 38 THR CA . 53519 1 21 . 1 . 1 12 12 PHE H H 1 6.982960686 0.01883693058 . 1 . . . . . 39 PHE H . 53519 1 22 . 1 . 1 12 12 PHE C C 13 173.5143517 0.1173411738 . 1 . . . . . 39 PHE C . 53519 1 23 . 1 . 1 12 12 PHE CA C 13 55.11682707 0.07850992841 . 1 . . . . . 39 PHE CA . 53519 1 24 . 1 . 1 12 12 PHE N N 15 118.7017393 0.1211352645 . 1 . . . . . 39 PHE N . 53519 1 25 . 1 . 1 13 13 ALA H H 1 8.54462126 0.004627275789 . 1 . . . . . 40 ALA H . 53519 1 26 . 1 . 1 13 13 ALA C C 13 175.6152642 0.01594794336 . 1 . . . . . 40 ALA C . 53519 1 27 . 1 . 1 13 13 ALA CA C 13 50.22312905 0.06107539863 . 1 . . . . . 40 ALA CA . 53519 1 28 . 1 . 1 13 13 ALA CB C 13 20.38722824 0.1328515376 . 1 . . . . . 40 ALA CB . 53519 1 29 . 1 . 1 13 13 ALA N N 15 125.674312 0.06034790506 . 1 . . . . . 40 ALA N . 53519 1 30 . 1 . 1 14 14 ALA H H 1 9.354544885 0.006709301955 . 1 . . . . . 41 ALA H . 53519 1 31 . 1 . 1 14 14 ALA C C 13 179.6600577 0.006657112619 . 1 . . . . . 41 ALA C . 53519 1 32 . 1 . 1 14 14 ALA CA C 13 51.03414718 0.06991000034 . 1 . . . . . 41 ALA CA . 53519 1 33 . 1 . 1 14 14 ALA CB C 13 20.32030745 0.114578748 . 1 . . . . . 41 ALA CB . 53519 1 34 . 1 . 1 14 14 ALA N N 15 124.9896812 0.04958831429 . 1 . . . . . 41 ALA N . 53519 1 35 . 1 . 1 15 15 GLY H H 1 9.858168445 0.006069112649 . 1 . . . . . 42 GLY H . 53519 1 36 . 1 . 1 15 15 GLY C C 13 171.1738386 0.01067690015 . 1 . . . . . 42 GLY C . 53519 1 37 . 1 . 1 15 15 GLY CA C 13 43.65772589 0.06390650731 . 1 . . . . . 42 GLY CA . 53519 1 38 . 1 . 1 15 15 GLY N N 15 108.3318425 0.04073740708 . 1 . . . . . 42 GLY N . 53519 1 39 . 1 . 1 16 16 THR H H 1 8.041011724 0.01496729342 . 1 . . . . . 43 THR H . 53519 1 40 . 1 . 1 16 16 THR C C 13 171.7967782 0.02773162125 . 1 . . . . . 43 THR C . 53519 1 41 . 1 . 1 16 16 THR CA C 13 58.14192787 0.07722368747 . 1 . . . . . 43 THR CA . 53519 1 42 . 1 . 1 16 16 THR CB C 13 71.88641184 0.1336550012 . 1 . . . . . 43 THR CB . 53519 1 43 . 1 . 1 16 16 THR CG2 C 13 21.177563 0.05270275446 . 1 . . . . . 43 THR CG2 . 53519 1 44 . 1 . 1 16 16 THR N N 15 104.6607363 0.0889109686 . 1 . . . . . 43 THR N . 53519 1 45 . 1 . 1 17 17 LEU H H 1 8.312288418 0.01076481478 . 1 . . . . . 44 LEU H . 53519 1 46 . 1 . 1 17 17 LEU C C 13 174.5032414 0.04233541753 . 1 . . . . . 44 LEU C . 53519 1 47 . 1 . 1 17 17 LEU CA C 13 52.40154394 0.08237788215 . 1 . . . . . 44 LEU CA . 53519 1 48 . 1 . 1 17 17 LEU CB C 13 43.86888114 0.2189634394 . 1 . . . . . 44 LEU CB . 53519 1 49 . 1 . 1 17 17 LEU CD1 C 13 25.04149271 . . 1 . . . . . 44 LEU CD1 . 53519 1 50 . 1 . 1 17 17 LEU N N 15 126.5791367 0.1462320896 . 1 . . . . . 44 LEU N . 53519 1 51 . 1 . 1 23 23 PRO C C 13 173.907183 0.02120232144 . 1 . . . . . 50 PRO C . 53519 1 52 . 1 . 1 23 23 PRO CA C 13 63.00012954 0.2059012481 . 1 . . . . . 50 PRO CA . 53519 1 53 . 1 . 1 23 23 PRO CG C 13 27.1530006 . . 1 . . . . . 50 PRO CG . 53519 1 54 . 1 . 1 24 24 SER H H 1 8.047766757 0.00999356243 . 1 . . . . . 51 SER H . 53519 1 55 . 1 . 1 24 24 SER C C 13 175.7263083 0.007624243189 . 1 . . . . . 51 SER C . 53519 1 56 . 1 . 1 24 24 SER CA C 13 60.50637203 0.05980266719 . 1 . . . . . 51 SER CA . 53519 1 57 . 1 . 1 24 24 SER CB C 13 62.98163046 0.2106287891 . 1 . . . . . 51 SER CB . 53519 1 58 . 1 . 1 24 24 SER N N 15 109.1444244 0.1204420846 . 1 . . . . . 51 SER N . 53519 1 59 . 1 . 1 25 25 THR H H 1 7.889128638 0.01356612015 . 1 . . . . . 52 THR H . 53519 1 60 . 1 . 1 25 25 THR C C 13 172.9656243 0.05589528281 . 1 . . . . . 52 THR C . 53519 1 61 . 1 . 1 25 25 THR CA C 13 61.98271827 0.09269847414 . 1 . . . . . 52 THR CA . 53519 1 62 . 1 . 1 25 25 THR CB C 13 69.36312772 0.3054699542 . 1 . . . . . 52 THR CB . 53519 1 63 . 1 . 1 25 25 THR CG2 C 13 20.70992184 0.08663328403 . 1 . . . . . 52 THR CG2 . 53519 1 64 . 1 . 1 25 25 THR N N 15 117.224152 0.1214471961 . 1 . . . . . 52 THR N . 53519 1 65 . 1 . 1 26 26 VAL H H 1 7.965197551 0.01918928398 . 1 . . . . . 53 VAL H . 53519 1 66 . 1 . 1 26 26 VAL C C 13 175.9566275 0.03416009154 . 1 . . . . . 53 VAL C . 53519 1 67 . 1 . 1 26 26 VAL CA C 13 64.96015707 0.1967838666 . 1 . . . . . 53 VAL CA . 53519 1 68 . 1 . 1 26 26 VAL N N 15 128.6661387 0.1414788371 . 1 . . . . . 53 VAL N . 53519 1 69 . 1 . 1 27 27 VAL H H 1 8.72144611 0.01865967687 . 1 . . . . . 54 VAL H . 53519 1 70 . 1 . 1 27 27 VAL C C 13 173.1910125 0.05474510848 . 1 . . . . . 54 VAL C . 53519 1 71 . 1 . 1 27 27 VAL CA C 13 60.48102599 0.1647479596 . 1 . . . . . 54 VAL CA . 53519 1 72 . 1 . 1 27 27 VAL CG1 C 13 19.96970271 0.1967228526 . 1 . . . . . 54 VAL CG1 . 53519 1 73 . 1 . 1 27 27 VAL N N 15 116.8807727 0.1169172691 . 1 . . . . . 54 VAL N . 53519 1 74 . 1 . 1 28 28 ASN H H 1 8.441805747 0.0108377619 . 1 . . . . . 55 ASN H . 53519 1 75 . 1 . 1 28 28 ASN C C 13 173.8490292 0.009435242867 . 1 . . . . . 55 ASN C . 53519 1 76 . 1 . 1 28 28 ASN CA C 13 52.18406343 0.03490969477 . 1 . . . . . 55 ASN CA . 53519 1 77 . 1 . 1 28 28 ASN CB C 13 37.37116083 0.049137879 . 1 . . . . . 55 ASN CB . 53519 1 78 . 1 . 1 28 28 ASN N N 15 125.3638753 0.07714109076 . 1 . . . . . 55 ASN N . 53519 1 79 . 1 . 1 29 29 VAL H H 1 8.057941902 0.007789860171 . 1 . . . . . 56 VAL H . 53519 1 80 . 1 . 1 29 29 VAL C C 13 172.9467046 0.0221842506 . 1 . . . . . 56 VAL C . 53519 1 81 . 1 . 1 29 29 VAL CA C 13 59.59778745 0.1383517454 . 1 . . . . . 56 VAL CA . 53519 1 82 . 1 . 1 29 29 VAL CB C 13 34.23332385 0.02136542537 . 1 . . . . . 56 VAL CB . 53519 1 83 . 1 . 1 29 29 VAL CG1 C 13 20.32889548 0.03153929943 . 1 . . . . . 56 VAL CG1 . 53519 1 84 . 1 . 1 29 29 VAL N N 15 122.1083157 0.06530777301 . 1 . . . . . 56 VAL N . 53519 1 85 . 1 . 1 30 30 SER H H 1 8.684858843 0.01028507088 . 1 . . . . . 57 SER H . 53519 1 86 . 1 . 1 30 30 SER C C 13 173.7224872 0.02244523291 . 1 . . . . . 57 SER C . 53519 1 87 . 1 . 1 30 30 SER CA C 13 56.04064379 0.05280771931 . 1 . . . . . 57 SER CA . 53519 1 88 . 1 . 1 30 30 SER CB C 13 65.27000584 0.09342903478 . 1 . . . . . 57 SER CB . 53519 1 89 . 1 . 1 30 30 SER N N 15 122.3130549 0.05394296971 . 1 . . . . . 57 SER N . 53519 1 90 . 1 . 1 31 31 ASN H H 1 9.021065386 0.007513034193 . 1 . . . . . 58 ASN H . 53519 1 91 . 1 . 1 31 31 ASN C C 13 174.6793266 0.03137414243 . 1 . . . . . 58 ASN C . 53519 1 92 . 1 . 1 31 31 ASN CA C 13 52.67515292 0.0995407109 . 1 . . . . . 58 ASN CA . 53519 1 93 . 1 . 1 31 31 ASN CB C 13 38.48654653 0.02678452554 . 1 . . . . . 58 ASN CB . 53519 1 94 . 1 . 1 31 31 ASN N N 15 120.3426748 0.08321933313 . 1 . . . . . 58 ASN N . 53519 1 95 . 1 . 1 32 32 LEU H H 1 9.31587412 0.008635344065 . 1 . . . . . 59 LEU H . 53519 1 96 . 1 . 1 32 32 LEU C C 13 176.5931205 0.02915014737 . 1 . . . . . 59 LEU C . 53519 1 97 . 1 . 1 32 32 LEU CA C 13 55.32531437 0.1766321848 . 1 . . . . . 59 LEU CA . 53519 1 98 . 1 . 1 32 32 LEU CB C 13 44.43242206 0.1191753789 . 1 . . . . . 59 LEU CB . 53519 1 99 . 1 . 1 32 32 LEU CD1 C 13 25.89423656 0.1478603086 . 1 . . . . . 59 LEU CD1 . 53519 1 100 . 1 . 1 32 32 LEU N N 15 116.5039365 0.1029757333 . 1 . . . . . 59 LEU N . 53519 1 101 . 1 . 1 33 33 LYS H H 1 8.691152809 0.007743943686 . 1 . . . . . 60 LYS H . 53519 1 102 . 1 . 1 33 33 LYS C C 13 171.8730412 0.03742874751 . 1 . . . . . 60 LYS C . 53519 1 103 . 1 . 1 33 33 LYS CA C 13 52.18154721 0.07650627224 . 1 . . . . . 60 LYS CA . 53519 1 104 . 1 . 1 33 33 LYS CB C 13 33.11307423 0.08388614951 . 1 . . . . . 60 LYS CB . 53519 1 105 . 1 . 1 33 33 LYS CG C 13 20.54504835 . . 1 . . . . . 60 LYS CG . 53519 1 106 . 1 . 1 33 33 LYS CD C 13 27.75850433 . . 1 . . . . . 60 LYS CD . 53519 1 107 . 1 . 1 33 33 LYS N N 15 118.8796383 0.1071047247 . 1 . . . . . 60 LYS N . 53519 1 108 . 1 . 1 34 34 PRO C C 13 176.532445 0.0349120753 . 1 . . . . . 61 PRO C . 53519 1 109 . 1 . 1 34 34 PRO CA C 13 62.9993113 0.1765750456 . 1 . . . . . 61 PRO CA . 53519 1 110 . 1 . 1 34 34 PRO CG C 13 27.95765894 . . 1 . . . . . 61 PRO CG . 53519 1 111 . 1 . 1 35 35 GLY H H 1 10.07703668 0.009905481791 . 1 . . . . . 62 GLY H . 53519 1 112 . 1 . 1 35 35 GLY C C 13 175.0864207 0.0247290502 . 1 . . . . . 62 GLY C . 53519 1 113 . 1 . 1 35 35 GLY CA C 13 43.83958519 0.1522543401 . 1 . . . . . 62 GLY CA . 53519 1 114 . 1 . 1 35 35 GLY N N 15 114.4916671 0.08923280016 . 1 . . . . . 62 GLY N . 53519 1 115 . 1 . 1 36 36 ASP H H 1 8.442350378 0.009356515513 . 1 . . . . . 63 ASP H . 53519 1 116 . 1 . 1 36 36 ASP C C 13 175.9655071 0.01152446166 . 1 . . . . . 63 ASP C . 53519 1 117 . 1 . 1 36 36 ASP CA C 13 54.89984832 0.122805786 . 1 . . . . . 63 ASP CA . 53519 1 118 . 1 . 1 36 36 ASP CB C 13 41.51593397 0.1034886455 . 1 . . . . . 63 ASP CB . 53519 1 119 . 1 . 1 36 36 ASP N N 15 123.6229756 0.06409532292 . 1 . . . . . 63 ASP N . 53519 1 120 . 1 . 1 37 37 THR H H 1 8.393935894 0.01293263302 . 1 . . . . . 64 THR H . 53519 1 121 . 1 . 1 37 37 THR C C 13 173.3472587 0.01456506505 . 1 . . . . . 64 THR C . 53519 1 122 . 1 . 1 37 37 THR CA C 13 58.62834235 0.1504878187 . 1 . . . . . 64 THR CA . 53519 1 123 . 1 . 1 37 37 THR CB C 13 72.47479466 0.06164366753 . 1 . . . . . 64 THR CB . 53519 1 124 . 1 . 1 37 37 THR CG2 C 13 19.98920399 0.100528491 . 1 . . . . . 64 THR CG2 . 53519 1 125 . 1 . 1 37 37 THR N N 15 108.1032804 0.09096587327 . 1 . . . . . 64 THR N . 53519 1 126 . 1 . 1 38 38 ILE H H 1 9.041993534 0.01398040788 . 1 . . . . . 65 ILE H . 53519 1 127 . 1 . 1 38 38 ILE C C 13 173.6690233 0.01082751102 . 1 . . . . . 65 ILE C . 53519 1 128 . 1 . 1 38 38 ILE CA C 13 60.48635064 0.09707484309 . 1 . . . . . 65 ILE CA . 53519 1 129 . 1 . 1 38 38 ILE CB C 13 42.38940864 0.1627084315 . 1 . . . . . 65 ILE CB . 53519 1 130 . 1 . 1 38 38 ILE CG2 C 13 18.35632541 . . 1 . . . . . 65 ILE CG2 . 53519 1 131 . 1 . 1 38 38 ILE N N 15 118.8506846 0.1170960666 . 1 . . . . . 65 ILE N . 53519 1 132 . 1 . 1 39 39 GLU H H 1 9.180805335 0.02030953945 . 1 . . . . . 66 GLU H . 53519 1 133 . 1 . 1 39 39 GLU C C 13 176.0367579 0.07593420808 . 1 . . . . . 66 GLU C . 53519 1 134 . 1 . 1 39 39 GLU CA C 13 54.3752622 0.06008807516 . 1 . . . . . 66 GLU CA . 53519 1 135 . 1 . 1 39 39 GLU CB C 13 31.62404864 0.2589846957 . 1 . . . . . 66 GLU CB . 53519 1 136 . 1 . 1 39 39 GLU CG C 13 36.19981484 0.02335165343 . 1 . . . . . 66 GLU CG . 53519 1 137 . 1 . 1 39 39 GLU N N 15 129.8280895 0.1123443198 . 1 . . . . . 66 GLU N . 53519 1 138 . 1 . 1 40 40 LYS H H 1 9.244878593 0.007820959669 . 1 . . . . . 67 LYS H . 53519 1 139 . 1 . 1 40 40 LYS C C 13 174.8911734 0.01310052144 . 1 . . . . . 67 LYS C . 53519 1 140 . 1 . 1 40 40 LYS CA C 13 52.84609946 0.1129472605 . 1 . . . . . 67 LYS CA . 53519 1 141 . 1 . 1 40 40 LYS CB C 13 38.1149361 0.04869538751 . 1 . . . . . 67 LYS CB . 53519 1 142 . 1 . 1 40 40 LYS CG C 13 22.66629109 0.07712373976 . 1 . . . . . 67 LYS CG . 53519 1 143 . 1 . 1 40 40 LYS CD C 13 27.34100368 0.3214968152 . 1 . . . . . 67 LYS CD . 53519 1 144 . 1 . 1 40 40 LYS CE C 13 41.94820097 0.3114338168 . 1 . . . . . 67 LYS CE . 53519 1 145 . 1 . 1 40 40 LYS N N 15 124.1125031 0.1429785027 . 1 . . . . . 67 LYS N . 53519 1 146 . 1 . 1 41 41 GLU H H 1 8.385379846 0.01336756613 . 1 . . . . . 68 GLU H . 53519 1 147 . 1 . 1 41 41 GLU C C 13 175.7327212 0.01218862965 . 1 . . . . . 68 GLU C . 53519 1 148 . 1 . 1 41 41 GLU CA C 13 54.15715577 0.0185857459 . 1 . . . . . 68 GLU CA . 53519 1 149 . 1 . 1 41 41 GLU CB C 13 32.70491169 . . 1 . . . . . 68 GLU CB . 53519 1 150 . 1 . 1 41 41 GLU CG C 13 36.27657154 . . 1 . . . . . 68 GLU CG . 53519 1 151 . 1 . 1 41 41 GLU N N 15 118.5241725 0.07162673131 . 1 . . . . . 68 GLU N . 53519 1 152 . 1 . 1 58 58 LYS C C 13 175.0867575 0.01463902924 . 1 . . . . . 85 LYS C . 53519 1 153 . 1 . 1 58 58 LYS CA C 13 54.62835169 0.01702936273 . 1 . . . . . 85 LYS CA . 53519 1 154 . 1 . 1 59 59 THR H H 1 8.930863767 0.00582198573 . 1 . . . . . 86 THR H . 53519 1 155 . 1 . 1 59 59 THR C C 13 172.941786 0.1019352842 . 1 . . . . . 86 THR C . 53519 1 156 . 1 . 1 59 59 THR CA C 13 62.81687503 0.1309482007 . 1 . . . . . 86 THR CA . 53519 1 157 . 1 . 1 59 59 THR CB C 13 70.89505876 . . 1 . . . . . 86 THR CB . 53519 1 158 . 1 . 1 59 59 THR CG2 C 13 19.94059494 0.1677728612 . 1 . . . . . 86 THR CG2 . 53519 1 159 . 1 . 1 59 59 THR N N 15 120.3279373 0.1227911727 . 1 . . . . . 86 THR N . 53519 1 160 . 1 . 1 60 60 ASP H H 1 8.912911028 0.01802242081 . 1 . . . . . 87 ASP H . 53519 1 161 . 1 . 1 60 60 ASP C C 13 173.4256156 0.02549702375 . 1 . . . . . 87 ASP C . 53519 1 162 . 1 . 1 60 60 ASP CA C 13 52.67722895 0.04574636508 . 1 . . . . . 87 ASP CA . 53519 1 163 . 1 . 1 60 60 ASP CB C 13 44.06599042 0.08462746321 . 1 . . . . . 87 ASP CB . 53519 1 164 . 1 . 1 60 60 ASP N N 15 125.0595644 0.0729897631 . 1 . . . . . 87 ASP N . 53519 1 165 . 1 . 1 61 61 TYR H H 1 8.402154116 0.01121364548 . 1 . . . . . 88 TYR H . 53519 1 166 . 1 . 1 61 61 TYR C C 13 173.2455999 0.02075680718 . 1 . . . . . 88 TYR C . 53519 1 167 . 1 . 1 61 61 TYR CA C 13 56.6842747 0.02793470614 . 1 . . . . . 88 TYR CA . 53519 1 168 . 1 . 1 61 61 TYR CB C 13 40.57624168 0.0327424367 . 1 . . . . . 88 TYR CB . 53519 1 169 . 1 . 1 61 61 TYR N N 15 114.9792271 0.05116634416 . 1 . . . . . 88 TYR N . 53519 1 170 . 1 . 1 62 62 ASN H H 1 8.727106462 0.01376315482 . 1 . . . . . 89 ASN H . 53519 1 171 . 1 . 1 62 62 ASN C C 13 173.3018547 0.01726357916 . 1 . . . . . 89 ASN C . 53519 1 172 . 1 . 1 62 62 ASN CA C 13 51.77285255 0.04869264424 . 1 . . . . . 89 ASN CA . 53519 1 173 . 1 . 1 62 62 ASN CB C 13 42.14241056 0.1024428186 . 1 . . . . . 89 ASN CB . 53519 1 174 . 1 . 1 62 62 ASN N N 15 115.9587107 0.08407439185 . 1 . . . . . 89 ASN N . 53519 1 175 . 1 . 1 63 63 VAL H H 1 8.94462522 0.01109385662 . 1 . . . . . 90 VAL H . 53519 1 176 . 1 . 1 63 63 VAL C C 13 175.5551592 0.02441235477 . 1 . . . . . 90 VAL C . 53519 1 177 . 1 . 1 63 63 VAL CA C 13 60.98527858 0.1425333378 . 1 . . . . . 90 VAL CA . 53519 1 178 . 1 . 1 63 63 VAL CB C 13 33.58294001 0.1548003008 . 1 . . . . . 90 VAL CB . 53519 1 179 . 1 . 1 63 63 VAL CG1 C 13 19.10872861 0.2097152963 . 1 . . . . . 90 VAL CG1 . 53519 1 180 . 1 . 1 63 63 VAL CG2 C 13 16.90697416 . . 1 . . . . . 90 VAL CG2 . 53519 1 181 . 1 . 1 63 63 VAL N N 15 122.9363864 0.1008365847 . 1 . . . . . 90 VAL N . 53519 1 182 . 1 . 1 64 64 GLU H H 1 9.648287448 0.008530981255 . 1 . . . . . 91 GLU H . 53519 1 183 . 1 . 1 64 64 GLU C C 13 173.5284502 0.008228713394 . 1 . . . . . 91 GLU C . 53519 1 184 . 1 . 1 64 64 GLU CA C 13 54.97672687 0.1182013398 . 1 . . . . . 91 GLU CA . 53519 1 185 . 1 . 1 64 64 GLU CB C 13 28.96705042 0.3361750095 . 1 . . . . . 91 GLU CB . 53519 1 186 . 1 . 1 64 64 GLU CG C 13 34.89498603 0.07160939312 . 1 . . . . . 91 GLU CG . 53519 1 187 . 1 . 1 64 64 GLU N N 15 130.5691974 0.06760959761 . 1 . . . . . 91 GLU N . 53519 1 188 . 1 . 1 65 65 ASP H H 1 8.598621521 0.007516639751 . 1 . . . . . 92 ASP H . 53519 1 189 . 1 . 1 65 65 ASP C C 13 179.1973978 0.01519053249 . 1 . . . . . 92 ASP C . 53519 1 190 . 1 . 1 65 65 ASP CA C 13 50.54332029 0.08600014621 . 1 . . . . . 92 ASP CA . 53519 1 191 . 1 . 1 65 65 ASP CB C 13 39.91271819 0.07814793801 . 1 . . . . . 92 ASP CB . 53519 1 192 . 1 . 1 65 65 ASP N N 15 126.1259354 0.08307985846 . 1 . . . . . 92 ASP N . 53519 1 193 . 1 . 1 66 66 VAL H H 1 8.458326006 0.01023526294 . 1 . . . . . 93 VAL H . 53519 1 194 . 1 . 1 66 66 VAL C C 13 177.869341 0.01326345513 . 1 . . . . . 93 VAL C . 53519 1 195 . 1 . 1 66 66 VAL CA C 13 66.01734725 0.212163489 . 1 . . . . . 93 VAL CA . 53519 1 196 . 1 . 1 66 66 VAL CB C 13 30.54940893 0.05900943794 . 1 . . . . . 93 VAL CB . 53519 1 197 . 1 . 1 66 66 VAL CG1 C 13 18.57928883 0.1967269634 . 1 . . . . . 93 VAL CG1 . 53519 1 198 . 1 . 1 66 66 VAL N N 15 121.6921553 0.05451676308 . 1 . . . . . 93 VAL N . 53519 1 199 . 1 . 1 67 67 LYS H H 1 6.752159745 0.0134000712 . 1 . . . . . 94 LYS H . 53519 1 200 . 1 . 1 67 67 LYS C C 13 174.9194395 0.02054337336 . 1 . . . . . 94 LYS C . 53519 1 201 . 1 . 1 67 67 LYS CA C 13 55.28534907 0.1021018856 . 1 . . . . . 94 LYS CA . 53519 1 202 . 1 . 1 67 67 LYS CB C 13 30.80490897 0.1615044705 . 1 . . . . . 94 LYS CB . 53519 1 203 . 1 . 1 67 67 LYS CG C 13 24.4916195 0.03507037831 . 1 . . . . . 94 LYS CG . 53519 1 204 . 1 . 1 67 67 LYS CD C 13 27.61978021 . . 1 . . . . . 94 LYS CD . 53519 1 205 . 1 . 1 67 67 LYS N N 15 116.058603 0.1010621733 . 1 . . . . . 94 LYS N . 53519 1 206 . 1 . 1 68 68 LYS H H 1 7.539800264 0.01188129478 . 1 . . . . . 95 LYS H . 53519 1 207 . 1 . 1 68 68 LYS C C 13 175.5349913 0.01846747899 . 1 . . . . . 95 LYS C . 53519 1 208 . 1 . 1 68 68 LYS CA C 13 57.06664049 0.1706568567 . 1 . . . . . 95 LYS CA . 53519 1 209 . 1 . 1 68 68 LYS CB C 13 27.83898474 0.264838984 . 1 . . . . . 95 LYS CB . 53519 1 210 . 1 . 1 68 68 LYS CG C 13 23.68305862 0.1527573347 . 1 . . . . . 95 LYS CG . 53519 1 211 . 1 . 1 68 68 LYS CE C 13 40.4943367 . . 1 . . . . . 95 LYS CE . 53519 1 212 . 1 . 1 68 68 LYS N N 15 117.3197997 0.05197756099 . 1 . . . . . 95 LYS N . 53519 1 213 . 1 . 1 69 69 ASP H H 1 8.844711466 0.009977742699 . 1 . . . . . 96 ASP H . 53519 1 214 . 1 . 1 69 69 ASP C C 13 177.1145794 0.03140985963 . 1 . . . . . 96 ASP C . 53519 1 215 . 1 . 1 69 69 ASP CA C 13 52.13618062 0.05012433749 . 1 . . . . . 96 ASP CA . 53519 1 216 . 1 . 1 69 69 ASP CB C 13 40.63515878 0.1244517848 . 1 . . . . . 96 ASP CB . 53519 1 217 . 1 . 1 69 69 ASP N N 15 116.5608779 0.06197702463 . 1 . . . . . 96 ASP N . 53519 1 218 . 1 . 1 70 70 ASN H H 1 10.03664072 0.008518597675 . 1 . . . . . 97 ASN H . 53519 1 219 . 1 . 1 70 70 ASN C C 13 177.4163029 0.02918010416 . 1 . . . . . 97 ASN C . 53519 1 220 . 1 . 1 70 70 ASN CA C 13 54.38316592 0.03864234949 . 1 . . . . . 97 ASN CA . 53519 1 221 . 1 . 1 70 70 ASN CB C 13 35.53012733 0.08685144571 . 1 . . . . . 97 ASN CB . 53519 1 222 . 1 . 1 70 70 ASN N N 15 125.2388425 0.04056855057 . 1 . . . . . 97 ASN N . 53519 1 223 . 1 . 1 71 71 LYS H H 1 8.656221698 0.01887027754 . 1 . . . . . 98 LYS H . 53519 1 224 . 1 . 1 71 71 LYS C C 13 175.0945471 0.02478718258 . 1 . . . . . 98 LYS C . 53519 1 225 . 1 . 1 71 71 LYS CA C 13 54.89415376 0.133233676 . 1 . . . . . 98 LYS CA . 53519 1 226 . 1 . 1 71 71 LYS CB C 13 32.50901837 0.1242994602 . 1 . . . . . 98 LYS CB . 53519 1 227 . 1 . 1 71 71 LYS CE C 13 40.23781504 0.05322151027 . 1 . . . . . 98 LYS CE . 53519 1 228 . 1 . 1 71 71 LYS N N 15 122.2995812 0.0797934263 . 1 . . . . . 98 LYS N . 53519 1 229 . 1 . 1 72 72 ASP H H 1 7.923350486 0.01447853026 . 1 . . . . . 99 ASP H . 53519 1 230 . 1 . 1 72 72 ASP C C 13 175.028772 0.04933377186 . 1 . . . . . 99 ASP C . 53519 1 231 . 1 . 1 72 72 ASP CA C 13 51.23464138 0.1130610114 . 1 . . . . . 99 ASP CA . 53519 1 232 . 1 . 1 72 72 ASP CB C 13 44.7563811 0.1609248083 . 1 . . . . . 99 ASP CB . 53519 1 233 . 1 . 1 72 72 ASP N N 15 119.0738617 0.1286022457 . 1 . . . . . 99 ASP N . 53519 1 234 . 1 . 1 73 73 ASP H H 1 8.390215637 0.008785564558 . 1 . . . . . 100 ASP H . 53519 1 235 . 1 . 1 73 73 ASP C C 13 177.5215588 0.007114559714 . 1 . . . . . 100 ASP C . 53519 1 236 . 1 . 1 73 73 ASP CA C 13 52.95025341 0.06127241452 . 1 . . . . . 100 ASP CA . 53519 1 237 . 1 . 1 73 73 ASP CB C 13 41.3064567 0.02963568339 . 1 . . . . . 100 ASP CB . 53519 1 238 . 1 . 1 73 73 ASP N N 15 121.4549383 0.06120100997 . 1 . . . . . 100 ASP N . 53519 1 239 . 1 . 1 74 74 PHE H H 1 8.705856933 0.01354143553 . 1 . . . . . 101 PHE H . 53519 1 240 . 1 . 1 74 74 PHE C C 13 177.1220132 0.1094659125 . 1 . . . . . 101 PHE C . 53519 1 241 . 1 . 1 74 74 PHE CA C 13 55.93692008 0.1000929132 . 1 . . . . . 101 PHE CA . 53519 1 242 . 1 . 1 74 74 PHE CB C 13 38.74036202 0.05166944839 . 1 . . . . . 101 PHE CB . 53519 1 243 . 1 . 1 74 74 PHE N N 15 130.1766434 0.06951981115 . 1 . . . . . 101 PHE N . 53519 1 244 . 1 . 1 75 75 GLY H H 1 8.573603731 0.02157987797 . 1 . . . . . 102 GLY H . 53519 1 245 . 1 . 1 75 75 GLY C C 13 173.6213871 0.01210390128 . 1 . . . . . 102 GLY C . 53519 1 246 . 1 . 1 75 75 GLY CA C 13 46.0981339 0.06663558286 . 1 . . . . . 102 GLY CA . 53519 1 247 . 1 . 1 75 75 GLY N N 15 102.9827849 0.08206517146 . 1 . . . . . 102 GLY N . 53519 1 248 . 1 . 1 76 76 LYS H H 1 7.403237703 0.01196589348 . 1 . . . . . 103 LYS H . 53519 1 249 . 1 . 1 76 76 LYS C C 13 177.2177139 0.1316667158 . 1 . . . . . 103 LYS C . 53519 1 250 . 1 . 1 76 76 LYS CA C 13 57.10921317 0.1898098146 . 1 . . . . . 103 LYS CA . 53519 1 251 . 1 . 1 76 76 LYS CB C 13 31.18566703 0.3851011849 . 1 . . . . . 103 LYS CB . 53519 1 252 . 1 . 1 76 76 LYS CG C 13 24.47845281 0.03537479867 . 1 . . . . . 103 LYS CG . 53519 1 253 . 1 . 1 76 76 LYS CD C 13 28.82986735 . . 1 . . . . . 103 LYS CD . 53519 1 254 . 1 . 1 76 76 LYS CE C 13 41.22760912 . . 1 . . . . . 103 LYS CE . 53519 1 255 . 1 . 1 76 76 LYS N N 15 115.1997567 0.204516422 . 1 . . . . . 103 LYS N . 53519 1 256 . 1 . 1 77 77 HIS H H 1 7.912480872 0.011188438 . 1 . . . . . 104 HIS H . 53519 1 257 . 1 . 1 77 77 HIS C C 13 172.7371338 0.07597752195 . 1 . . . . . 104 HIS C . 53519 1 258 . 1 . 1 77 77 HIS CA C 13 55.5782724 0.05449362098 . 1 . . . . . 104 HIS CA . 53519 1 259 . 1 . 1 77 77 HIS CB C 13 31.20426267 0.3610353086 . 1 . . . . . 104 HIS CB . 53519 1 260 . 1 . 1 77 77 HIS N N 15 115.8377163 0.1037618315 . 1 . . . . . 104 HIS N . 53519 1 261 . 1 . 1 78 78 ILE H H 1 6.843409308 0.01048058961 . 1 . . . . . 105 ILE H . 53519 1 262 . 1 . 1 78 78 ILE C C 13 174.3557228 0.02589178131 . 1 . . . . . 105 ILE C . 53519 1 263 . 1 . 1 78 78 ILE CA C 13 57.54204351 0.1371748018 . 1 . . . . . 105 ILE CA . 53519 1 264 . 1 . 1 78 78 ILE CB C 13 36.15845525 . . 1 . . . . . 105 ILE CB . 53519 1 265 . 1 . 1 78 78 ILE N N 15 119.1620816 0.05835121916 . 1 . . . . . 105 ILE N . 53519 1 266 . 1 . 1 79 79 LYS H H 1 9.092619956 0.02857383078 . 1 . . . . . 106 LYS H . 53519 1 267 . 1 . 1 79 79 LYS C C 13 174.8884815 0.05014481684 . 1 . . . . . 106 LYS C . 53519 1 268 . 1 . 1 79 79 LYS CA C 13 54.64237489 0.09535590447 . 1 . . . . . 106 LYS CA . 53519 1 269 . 1 . 1 79 79 LYS CB C 13 34.44287951 0.06025795712 . 1 . . . . . 106 LYS CB . 53519 1 270 . 1 . 1 79 79 LYS CG C 13 23.31061221 0.1291719205 . 1 . . . . . 106 LYS CG . 53519 1 271 . 1 . 1 79 79 LYS CD C 13 28.65407459 . . 1 . . . . . 106 LYS CD . 53519 1 272 . 1 . 1 79 79 LYS N N 15 128.4866054 0.2147077215 . 1 . . . . . 106 LYS N . 53519 1 273 . 1 . 1 80 80 VAL H H 1 9.126945353 0.01353508577 . 1 . . . . . 107 VAL H . 53519 1 274 . 1 . 1 80 80 VAL C C 13 173.3772635 0.03143478697 . 1 . . . . . 107 VAL C . 53519 1 275 . 1 . 1 80 80 VAL CA C 13 60.0738075 0.1236443915 . 1 . . . . . 107 VAL CA . 53519 1 276 . 1 . 1 80 80 VAL CB C 13 33.0001004 . . 1 . . . . . 107 VAL CB . 53519 1 277 . 1 . 1 80 80 VAL N N 15 125.4615742 0.1283474675 . 1 . . . . . 107 VAL N . 53519 1 278 . 1 . 1 90 90 GLU C C 13 175.8340535 0.01219898644 . 1 . . . . . 117 GLU C . 53519 1 279 . 1 . 1 90 90 GLU CA C 13 54.00682259 0.04506874084 . 1 . . . . . 117 GLU CA . 53519 1 280 . 1 . 1 91 91 THR H H 1 9.322381296 0.00552934387 . 1 . . . . . 118 THR H . 53519 1 281 . 1 . 1 91 91 THR C C 13 173.3321772 0.04576012721 . 1 . . . . . 118 THR C . 53519 1 282 . 1 . 1 91 91 THR CA C 13 62.85936283 0.1502695888 . 1 . . . . . 118 THR CA . 53519 1 283 . 1 . 1 91 91 THR CB C 13 67.57079116 . . 1 . . . . . 118 THR CB . 53519 1 284 . 1 . 1 91 91 THR CG2 C 13 21.71571255 . . 1 . . . . . 118 THR CG2 . 53519 1 285 . 1 . 1 91 91 THR N N 15 125.1969392 0.1467648371 . 1 . . . . . 118 THR N . 53519 1 286 . 1 . 1 92 92 ILE H H 1 8.973729802 0.01864630557 . 1 . . . . . 119 ILE H . 53519 1 287 . 1 . 1 92 92 ILE CA C 13 62.14882568 0.08028763159 . 1 . . . . . 119 ILE CA . 53519 1 288 . 1 . 1 92 92 ILE N N 15 129.5074284 0.03368162816 . 1 . . . . . 119 ILE N . 53519 1 289 . 1 . 1 93 93 VAL H H 1 7.489185017 0.01931157382 . 1 . . . . . 120 VAL H . 53519 1 290 . 1 . 1 93 93 VAL C C 13 173.1420958 0.08019857679 . 1 . . . . . 120 VAL C . 53519 1 291 . 1 . 1 93 93 VAL CA C 13 60.28626223 0.1268594364 . 1 . . . . . 120 VAL CA . 53519 1 292 . 1 . 1 93 93 VAL CB C 13 34.96455341 . . 1 . . . . . 120 VAL CB . 53519 1 293 . 1 . 1 93 93 VAL N N 15 114.0506801 0.1250834332 . 1 . . . . . 120 VAL N . 53519 1 294 . 1 . 1 94 94 LYS H H 1 8.775084709 0.007514651671 . 1 . . . . . 121 LYS H . 53519 1 295 . 1 . 1 94 94 LYS C C 13 174.8873426 0.05474141071 . 1 . . . . . 121 LYS C . 53519 1 296 . 1 . 1 94 94 LYS CA C 13 54.95060039 0.1285222679 . 1 . . . . . 121 LYS CA . 53519 1 297 . 1 . 1 94 94 LYS CB C 13 34.46145599 0.1376470749 . 1 . . . . . 121 LYS CB . 53519 1 298 . 1 . 1 94 94 LYS N N 15 123.8755363 0.1505697646 . 1 . . . . . 121 LYS N . 53519 1 299 . 1 . 1 95 95 GLN H H 1 8.863358168 0.0166218487 . 1 . . . . . 122 GLN H . 53519 1 300 . 1 . 1 95 95 GLN C C 13 174.8642656 0.03443977586 . 1 . . . . . 122 GLN C . 53519 1 301 . 1 . 1 95 95 GLN CA C 13 55.69274682 0.1403161027 . 1 . . . . . 122 GLN CA . 53519 1 302 . 1 . 1 95 95 GLN CB C 13 30.28220411 0.01444805166 . 1 . . . . . 122 GLN CB . 53519 1 303 . 1 . 1 95 95 GLN CG C 13 23.14728546 . . 1 . . . . . 122 GLN CG . 53519 1 304 . 1 . 1 95 95 GLN N N 15 124.506351 0.1072951533 . 1 . . . . . 122 GLN N . 53519 1 305 . 1 . 1 96 96 THR H H 1 7.906451927 0.01271280583 . 1 . . . . . 123 THR H . 53519 1 306 . 1 . 1 96 96 THR C C 13 173.5493706 0.01668783083 . 1 . . . . . 123 THR C . 53519 1 307 . 1 . 1 96 96 THR CA C 13 61.56032611 0.1186990655 . 1 . . . . . 123 THR CA . 53519 1 308 . 1 . 1 96 96 THR CB C 13 72.76797705 0.3027795592 . 1 . . . . . 123 THR CB . 53519 1 309 . 1 . 1 96 96 THR CG2 C 13 20.05138748 0.009022448562 . 1 . . . . . 123 THR CG2 . 53519 1 310 . 1 . 1 96 96 THR N N 15 113.6407011 0.06630461264 . 1 . . . . . 123 THR N . 53519 1 311 . 1 . 1 97 97 THR H H 1 8.494563186 0.009945060935 . 1 . . . . . 124 THR H . 53519 1 312 . 1 . 1 97 97 THR C C 13 176.3247065 0.02210969946 . 1 . . . . . 124 THR C . 53519 1 313 . 1 . 1 97 97 THR CA C 13 61.4240034 0.1553595813 . 1 . . . . . 124 THR CA . 53519 1 314 . 1 . 1 97 97 THR CB C 13 69.04495995 0.1927138014 . 1 . . . . . 124 THR CB . 53519 1 315 . 1 . 1 97 97 THR CG2 C 13 21.84491491 0.05684329987 . 1 . . . . . 124 THR CG2 . 53519 1 316 . 1 . 1 97 97 THR N N 15 118.9983047 0.1115441372 . 1 . . . . . 124 THR N . 53519 1 317 . 1 . 1 98 98 LEU H H 1 8.087436974 0.01232165323 . 1 . . . . . 125 LEU H . 53519 1 318 . 1 . 1 98 98 LEU C C 13 178.3688191 0.03465073033 . 1 . . . . . 125 LEU C . 53519 1 319 . 1 . 1 98 98 LEU CA C 13 58.04315495 0.06174238076 . 1 . . . . . 125 LEU CA . 53519 1 320 . 1 . 1 98 98 LEU CB C 13 40.47762999 0.07733268296 . 1 . . . . . 125 LEU CB . 53519 1 321 . 1 . 1 98 98 LEU N N 15 118.5985739 0.04691600521 . 1 . . . . . 125 LEU N . 53519 1 322 . 1 . 1 99 99 ASP H H 1 8.557593939 0.01834420285 . 1 . . . . . 126 ASP H . 53519 1 323 . 1 . 1 99 99 ASP C C 13 178.0191256 0.00350056937 . 1 . . . . . 126 ASP C . 53519 1 324 . 1 . 1 99 99 ASP CA C 13 56.5866785 0.03151264676 . 1 . . . . . 126 ASP CA . 53519 1 325 . 1 . 1 99 99 ASP CB C 13 39.75319238 0.4436739427 . 1 . . . . . 126 ASP CB . 53519 1 326 . 1 . 1 99 99 ASP N N 15 116.4954023 0.07775201076 . 1 . . . . . 126 ASP N . 53519 1 327 . 1 . 1 123 123 ILE C C 13 176.6881341 . . 1 . . . . . 150 ILE C . 53519 1 328 . 1 . 1 124 124 SER H H 1 9.079043315 0.01892425992 . 1 . . . . . 151 SER H . 53519 1 329 . 1 . 1 124 124 SER CA C 13 59.35087953 0.1502229226 . 1 . . . . . 151 SER CA . 53519 1 330 . 1 . 1 124 124 SER CB C 13 63.21306144 0.07894447819 . 1 . . . . . 151 SER CB . 53519 1 331 . 1 . 1 124 124 SER N N 15 127.860104 0.1049886312 . 1 . . . . . 151 SER N . 53519 1 332 . 1 . 1 125 125 ALA H H 1 8.603457318 0.04063688732 . 1 . . . . . 152 ALA H . 53519 1 333 . 1 . 1 125 125 ALA C C 13 178.534867 0.03518064053 . 1 . . . . . 152 ALA C . 53519 1 334 . 1 . 1 125 125 ALA CA C 13 53.96218548 0.1207339887 . 1 . . . . . 152 ALA CA . 53519 1 335 . 1 . 1 125 125 ALA CB C 13 16.87187147 0.2612499593 . 1 . . . . . 152 ALA CB . 53519 1 336 . 1 . 1 125 125 ALA N N 15 124.3858311 0.08333844549 . 1 . . . . . 152 ALA N . 53519 1 337 . 1 . 1 126 126 GLY H H 1 7.718325015 0.01139123352 . 1 . . . . . 153 GLY H . 53519 1 338 . 1 . 1 126 126 GLY C C 13 174.5739048 . . 1 . . . . . 153 GLY C . 53519 1 339 . 1 . 1 126 126 GLY CA C 13 45.46007746 0.05061432439 . 1 . . . . . 153 GLY CA . 53519 1 340 . 1 . 1 126 126 GLY N N 15 111.4903775 0.04966233312 . 1 . . . . . 153 GLY N . 53519 1 341 . 1 . 1 136 136 GLU C C 13 175.3085016 0.003008922116 . 1 . . . . . 163 GLU C . 53519 1 342 . 1 . 1 136 136 GLU CA C 13 53.813348 0.08211292338 . 1 . . . . . 163 GLU CA . 53519 1 343 . 1 . 1 136 136 GLU CB C 13 34.04728964 . . 1 . . . . . 163 GLU CB . 53519 1 344 . 1 . 1 137 137 PHE H H 1 8.402059667 0.01499343684 . 1 . . . . . 164 PHE H . 53519 1 345 . 1 . 1 137 137 PHE C C 13 173.9588313 0.02243403913 . 1 . . . . . 164 PHE C . 53519 1 346 . 1 . 1 137 137 PHE CA C 13 52.08776842 0.07930022045 . 1 . . . . . 164 PHE CA . 53519 1 347 . 1 . 1 137 137 PHE CB C 13 34.61609518 0.05509702428 . 1 . . . . . 164 PHE CB . 53519 1 348 . 1 . 1 137 137 PHE N N 15 127.3823328 0.1009039849 . 1 . . . . . 164 PHE N . 53519 1 349 . 1 . 1 138 138 VAL H H 1 9.208217875 0.01037623768 . 1 . . . . . 165 VAL H . 53519 1 350 . 1 . 1 138 138 VAL C C 13 176.5462027 0.02865088892 . 1 . . . . . 165 VAL C . 53519 1 351 . 1 . 1 138 138 VAL CA C 13 63.70518713 0.135151779 . 1 . . . . . 165 VAL CA . 53519 1 352 . 1 . 1 138 138 VAL CB C 13 31.24105991 0.09486341029 . 1 . . . . . 165 VAL CB . 53519 1 353 . 1 . 1 138 138 VAL CG1 C 13 19.41828056 0.07222378402 . 1 . . . . . 165 VAL CG1 . 53519 1 354 . 1 . 1 138 138 VAL N N 15 129.33122 0.05705780642 . 1 . . . . . 165 VAL N . 53519 1 355 . 1 . 1 139 139 ASP H H 1 9.566545784 0.01093373853 . 1 . . . . . 166 ASP H . 53519 1 356 . 1 . 1 139 139 ASP C C 13 176.1769861 0.004321290174 . 1 . . . . . 166 ASP C . 53519 1 357 . 1 . 1 139 139 ASP CA C 13 52.66647117 0.02976364669 . 1 . . . . . 166 ASP CA . 53519 1 358 . 1 . 1 139 139 ASP CB C 13 39.51174125 0.02359562818 . 1 . . . . . 166 ASP CB . 53519 1 359 . 1 . 1 139 139 ASP N N 15 128.534317 0.06425696264 . 1 . . . . . 166 ASP N . 53519 1 360 . 1 . 1 140 140 ASN H H 1 7.380764634 0.02548482361 . 1 . . . . . 167 ASN H . 53519 1 361 . 1 . 1 140 140 ASN C C 13 176.7441335 0.01457558287 . 1 . . . . . 167 ASN C . 53519 1 362 . 1 . 1 140 140 ASN CA C 13 51.90475487 0.08352951039 . 1 . . . . . 167 ASN CA . 53519 1 363 . 1 . 1 140 140 ASN CB C 13 36.54871219 0.07948810746 . 1 . . . . . 167 ASN CB . 53519 1 364 . 1 . 1 140 140 ASN N N 15 125.8120629 0.04645284798 . 1 . . . . . 167 ASN N . 53519 1 365 . 1 . 1 141 141 GLY H H 1 9.319668921 0.009680722926 . 1 . . . . . 168 GLY H . 53519 1 366 . 1 . 1 141 141 GLY C C 13 173.0771659 0.01915584236 . 1 . . . . . 168 GLY C . 53519 1 367 . 1 . 1 141 141 GLY CA C 13 45.29181716 0.08310497245 . 1 . . . . . 168 GLY CA . 53519 1 368 . 1 . 1 141 141 GLY N N 15 109.0898541 0.05438217976 . 1 . . . . . 168 GLY N . 53519 1 369 . 1 . 1 142 142 LYS H H 1 7.736114138 0.01443456052 . 1 . . . . . 169 LYS H . 53519 1 370 . 1 . 1 142 142 LYS C C 13 173.9630807 0.0273654559 . 1 . . . . . 169 LYS C . 53519 1 371 . 1 . 1 142 142 LYS CA C 13 52.69093186 0.1507353101 . 1 . . . . . 169 LYS CA . 53519 1 372 . 1 . 1 142 142 LYS CB C 13 34.22961078 0.1566524882 . 1 . . . . . 169 LYS CB . 53519 1 373 . 1 . 1 142 142 LYS N N 15 118.827879 0.06119905857 . 1 . . . . . 169 LYS N . 53519 1 374 . 1 . 1 143 143 ASP H H 1 7.999398192 0.009302494164 . 1 . . . . . 170 ASP H . 53519 1 375 . 1 . 1 143 143 ASP C C 13 178.0185857 0.02416782689 . 1 . . . . . 170 ASP C . 53519 1 376 . 1 . 1 143 143 ASP CA C 13 55.23885676 0.03977165134 . 1 . . . . . 170 ASP CA . 53519 1 377 . 1 . 1 143 143 ASP CB C 13 40.05252265 0.003256874412 . 1 . . . . . 170 ASP CB . 53519 1 378 . 1 . 1 143 143 ASP N N 15 118.8755959 0.06254471381 . 1 . . . . . 170 ASP N . 53519 1 379 . 1 . 1 144 144 GLN H H 1 8.424064704 0.00574988144 . 1 . . . . . 171 GLN H . 53519 1 380 . 1 . 1 144 144 GLN C C 13 176.3256337 0.02628599424 . 1 . . . . . 171 GLN C . 53519 1 381 . 1 . 1 144 144 GLN CA C 13 54.81425656 0.09871071518 . 1 . . . . . 171 GLN CA . 53519 1 382 . 1 . 1 144 144 GLN CB C 13 30.24312447 . . 1 . . . . . 171 GLN CB . 53519 1 383 . 1 . 1 144 144 GLN N N 15 128.5589248 0.04162832529 . 1 . . . . . 171 GLN N . 53519 1 384 . 1 . 1 145 145 ASN H H 1 9.401856363 0.01011647141 . 1 . . . . . 172 ASN H . 53519 1 385 . 1 . 1 145 145 ASN C C 13 177.3453918 0.001894213269 . 1 . . . . . 172 ASN C . 53519 1 386 . 1 . 1 145 145 ASN CA C 13 56.6999735 0.03581270133 . 1 . . . . . 172 ASN CA . 53519 1 387 . 1 . 1 145 145 ASN CB C 13 37.92199394 . . 1 . . . . . 172 ASN CB . 53519 1 388 . 1 . 1 145 145 ASN N N 15 119.0912741 0.05102149858 . 1 . . . . . 172 ASN N . 53519 1 389 . 1 . 1 146 146 GLN H H 1 8.771653956 0.001413467743 . 1 . . . . . 173 GLN H . 53519 1 390 . 1 . 1 146 146 GLN C C 13 174.9360945 0.02475732376 . 1 . . . . . 173 GLN C . 53519 1 391 . 1 . 1 146 146 GLN CA C 13 57.42958005 0.07204897664 . 1 . . . . . 173 GLN CA . 53519 1 392 . 1 . 1 146 146 GLN CB C 13 26.0565666 . . 1 . . . . . 173 GLN CB . 53519 1 393 . 1 . 1 146 146 GLN N N 15 120.2751504 0.05269302013 . 1 . . . . . 173 GLN N . 53519 1 394 . 1 . 1 147 147 PHE H H 1 7.829833176 0.01608233308 . 1 . . . . . 174 PHE H . 53519 1 395 . 1 . 1 147 147 PHE C C 13 175.2300093 0.01703822235 . 1 . . . . . 174 PHE C . 53519 1 396 . 1 . 1 147 147 PHE CA C 13 56.49632577 0.03294031628 . 1 . . . . . 174 PHE CA . 53519 1 397 . 1 . 1 147 147 PHE CB C 13 38.11896416 0.2329684817 . 1 . . . . . 174 PHE CB . 53519 1 398 . 1 . 1 147 147 PHE N N 15 119.0045032 0.07258530797 . 1 . . . . . 174 PHE N . 53519 1 399 . 1 . 1 148 148 GLN H H 1 7.178618938 0.008122536728 . 1 . . . . . 175 GLN H . 53519 1 400 . 1 . 1 148 148 GLN C C 13 177.9911074 0.003400456533 . 1 . . . . . 175 GLN C . 53519 1 401 . 1 . 1 148 148 GLN CA C 13 58.75837951 0.1674921065 . 1 . . . . . 175 GLN CA . 53519 1 402 . 1 . 1 148 148 GLN CB C 13 26.46598883 0.109734369 . 1 . . . . . 175 GLN CB . 53519 1 403 . 1 . 1 148 148 GLN CG C 13 31.43021459 . . 1 . . . . . 175 GLN CG . 53519 1 404 . 1 . 1 148 148 GLN N N 15 118.1569511 0.03906044719 . 1 . . . . . 175 GLN N . 53519 1 405 . 1 . 1 149 149 GLY H H 1 7.435747665 0.006638679737 . 1 . . . . . 176 GLY H . 53519 1 406 . 1 . 1 149 149 GLY C C 13 172.8543149 0.02079046162 . 1 . . . . . 176 GLY C . 53519 1 407 . 1 . 1 149 149 GLY CA C 13 45.37320064 0.1081177578 . 1 . . . . . 176 GLY CA . 53519 1 408 . 1 . 1 149 149 GLY N N 15 110.8867418 0.06393409573 . 1 . . . . . 176 GLY N . 53519 1 409 . 1 . 1 150 150 ASP H H 1 7.864213851 0.00527111909 . 1 . . . . . 177 ASP H . 53519 1 410 . 1 . 1 150 150 ASP C C 13 175.1027128 . . 1 . . . . . 177 ASP C . 53519 1 411 . 1 . 1 150 150 ASP CA C 13 54.48184308 . . 1 . . . . . 177 ASP CA . 53519 1 412 . 1 . 1 150 150 ASP CB C 13 40.54049933 . . 1 . . . . . 177 ASP CB . 53519 1 413 . 1 . 1 150 150 ASP N N 15 121.727251 0.04391873919 . 1 . . . . . 177 ASP N . 53519 1 414 . 1 . 1 161 161 GLN C C 13 176.3586692 0.03611087113 . 1 . . . . . 188 GLN C . 53519 1 415 . 1 . 1 161 161 GLN CA C 13 53.10503824 0.04856536984 . 1 . . . . . 188 GLN CA . 53519 1 416 . 1 . 1 162 162 GLN H H 1 8.046448161 0.02118325061 . 1 . . . . . 189 GLN H . 53519 1 417 . 1 . 1 162 162 GLN C C 13 176.0297368 0.06787539603 . 1 . . . . . 189 GLN C . 53519 1 418 . 1 . 1 162 162 GLN CA C 13 55.31281145 0.1575399056 . 1 . . . . . 189 GLN CA . 53519 1 419 . 1 . 1 162 162 GLN CB C 13 30.55708105 0.2095391837 . 1 . . . . . 189 GLN CB . 53519 1 420 . 1 . 1 162 162 GLN CG C 13 33.05485792 0.01905880973 . 1 . . . . . 189 GLN CG . 53519 1 421 . 1 . 1 162 162 GLN N N 15 118.2117295 0.1308976246 . 1 . . . . . 189 GLN N . 53519 1 422 . 1 . 1 163 163 THR H H 1 9.075521213 0.01798224119 . 1 . . . . . 190 THR H . 53519 1 423 . 1 . 1 163 163 THR C C 13 173.2489685 0.0432254227 . 1 . . . . . 190 THR C . 53519 1 424 . 1 . 1 163 163 THR CA C 13 60.63395453 0.1243638281 . 1 . . . . . 190 THR CA . 53519 1 425 . 1 . 1 163 163 THR CB C 13 70.16475207 0.1497087892 . 1 . . . . . 190 THR CB . 53519 1 426 . 1 . 1 163 163 THR CG2 C 13 21.9610728 . . 1 . . . . . 190 THR CG2 . 53519 1 427 . 1 . 1 163 163 THR N N 15 111.0482236 0.1348195957 . 1 . . . . . 190 THR N . 53519 1 428 . 1 . 1 164 164 ALA H H 1 8.20777062 0.01674978964 . 1 . . . . . 191 ALA H . 53519 1 429 . 1 . 1 164 164 ALA C C 13 179.2389586 0.01028735447 . 1 . . . . . 191 ALA C . 53519 1 430 . 1 . 1 164 164 ALA CA C 13 51.78483307 0.07376868466 . 1 . . . . . 191 ALA CA . 53519 1 431 . 1 . 1 164 164 ALA CB C 13 18.30441589 0.1926751347 . 1 . . . . . 191 ALA CB . 53519 1 432 . 1 . 1 164 164 ALA N N 15 119.3603644 0.1078439395 . 1 . . . . . 191 ALA N . 53519 1 433 . 1 . 1 165 165 GLY H H 1 8.867595022 0.0103434716 . 1 . . . . . 192 GLY H . 53519 1 434 . 1 . 1 165 165 GLY C C 13 172.3865577 0.01737596405 . 1 . . . . . 192 GLY C . 53519 1 435 . 1 . 1 165 165 GLY CA C 13 44.77361372 0.07113345743 . 1 . . . . . 192 GLY CA . 53519 1 436 . 1 . 1 165 165 GLY N N 15 106.9065211 0.05341717744 . 1 . . . . . 192 GLY N . 53519 1 437 . 1 . 1 166 166 GLU H H 1 9.830447385 0.02941919677 . 1 . . . . . 193 GLU H . 53519 1 438 . 1 . 1 166 166 GLU C C 13 174.5595543 0.01746434006 . 1 . . . . . 193 GLU C . 53519 1 439 . 1 . 1 166 166 GLU CA C 13 54.03241156 0.09744256246 . 1 . . . . . 193 GLU CA . 53519 1 440 . 1 . 1 166 166 GLU CB C 13 34.51092729 0.161639983 . 1 . . . . . 193 GLU CB . 53519 1 441 . 1 . 1 166 166 GLU CG C 13 35.83423906 0.01072875714 . 1 . . . . . 193 GLU CG . 53519 1 442 . 1 . 1 166 166 GLU N N 15 124.8094734 0.07878266402 . 1 . . . . . 193 GLU N . 53519 1 443 . 1 . 1 167 167 GLU H H 1 8.293964759 0.01395443766 . 1 . . . . . 194 GLU H . 53519 1 444 . 1 . 1 167 167 GLU C C 13 176.5840963 0.008167959021 . 1 . . . . . 194 GLU C . 53519 1 445 . 1 . 1 167 167 GLU CA C 13 56.0500459 0.08091401963 . 1 . . . . . 194 GLU CA . 53519 1 446 . 1 . 1 167 167 GLU CB C 13 28.04266529 0.03017056303 . 1 . . . . . 194 GLU CB . 53519 1 447 . 1 . 1 167 167 GLU CG C 13 35.44769417 0.02540884091 . 1 . . . . . 194 GLU CG . 53519 1 448 . 1 . 1 167 167 GLU N N 15 119.3297327 0.06889044011 . 1 . . . . . 194 GLU N . 53519 1 449 . 1 . 1 168 168 ARG H H 1 9.349359233 0.01989382022 . 1 . . . . . 195 ARG H . 53519 1 450 . 1 . 1 168 168 ARG C C 13 180.9759416 0.01065486688 . 1 . . . . . 195 ARG C . 53519 1 451 . 1 . 1 168 168 ARG CA C 13 53.5840391 0.09586628799 . 1 . . . . . 195 ARG CA . 53519 1 452 . 1 . 1 168 168 ARG CB C 13 28.92705654 0.04185034299 . 1 . . . . . 195 ARG CB . 53519 1 453 . 1 . 1 168 168 ARG CG C 13 23.07177881 . . 1 . . . . . 195 ARG CG . 53519 1 454 . 1 . 1 168 168 ARG CD C 13 39.83257067 . . 1 . . . . . 195 ARG CD . 53519 1 455 . 1 . 1 168 168 ARG N N 15 130.7961154 0.07812284731 . 1 . . . . . 195 ARG N . 53519 1 stop_ save_