data_25799 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25799 _Entry.Title ; NMR structure of human I-type lectin domain-glycan complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-09-07 _Entry.Accession_date 2015-09-27 _Entry.Last_release_date 2016-07-05 _Entry.Original_release_date 2016-07-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Johannes Proepster . M. . . 25799 2 Fan Yang . . . . 25799 3 Said Rabbani . . . . 25799 4 Beat Ernst . . . . 25799 5 Frederic Allain . H.-T. . . 25799 6 Mario Schubert . . . . 25799 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25799 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'I-type lectin' . 25799 SAF-2 . 25799 'Sialic acid-binding immunoglobulin-like lectin 8' . 25799 Siglec8 . 25799 'carbohydrate recognition' . 25799 'carbohydrate-binding receptor' . 25799 'protein/glycan complex' . 25799 'sulfated sialyl Lewis X' . 25799 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 25799 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 623 25799 '15N chemical shifts' 154 25799 '1H chemical shifts' 1042 25799 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 2 . . 2016-07-22 2015-09-07 update BMRB 'update entry citation' 25799 1 . . 2016-07-05 2015-09-07 original author 'original release' 25799 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25798 'NMR structure of human I-type lectin domain' 25799 PDB 2N7B 'BMRB Entry Tracking System' 25799 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25799 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27357658 _Citation.Full_citation . _Citation.Title ; Structural basis for sulfation-dependent self-glycan recognition by the human immune-inhibitory receptor Siglec-8 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 113 _Citation.Journal_issue 29 _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 4170 _Citation.Page_last 4179 _Citation.Year 2016 _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 Johannes Proepster . M. . . 25799 1 2 Fan Yang . . . . 25799 1 3 Said Rabbani . . . . 25799 1 4 Beat Ernst . . . . 25799 1 5 Frederic Allain . H.-T. . . 25799 1 6 Mario Schubert . . . . 25799 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25799 _Assembly.ID 1 _Assembly.Name 'human I-type lectin domain-glycan complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $Siglec-8 A . yes native no no . . . 25799 1 2 'SUGAR (5-MER)' 2 $SUGAR_(5-MER) B . yes native no no . . . 25799 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 entity_1 1 CYS 31 31 SG . 1 entity_1 1 CYS 91 91 SG . . 31 CYS . . . 91 CYS . 25799 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 31 31 HG . 31 . . 25799 1 2 . 1 1 CYS 91 91 HG . 91 . . 25799 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Siglec-8 _Entity.Sf_category entity _Entity.Sf_framecode Siglec-8 _Entity.Entry_ID 25799 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Siglec-8 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MEGDRQYGDGYLLQVQELVT VQEGLSVHVPCSFSYPQDGW TDSDPVHGYWFRAGDRPYQD APVATNNPDREVQAETQGRF QLLGDIWSNDCSLSIRDARK RDKGSYFFRLERGSMKWSYK SQLNYKTKQLSVFVTALTHG SLVPR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'numbering corresponds to mature protein sequence' _Entity.Polymer_author_seq_details ; Construct includes Siglec-8 residues M1-H139 (carrying a C26S point mutation to enable soluble expression; numbering corresponds to mature protein), followed by six non-native C-terminal residues G140-R145 (remainder of the thrombin cleavage site after affinity-tag removal) ; _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 145 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'N-terminal lectin domain' _Entity.Mutation C26S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 16665.598 _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 NCBI NM_014442.2 . 'human Siglec-8' . . . . . . . . . . . . . . 25799 1 2 yes GB BC053319.1 . 'human Siglec-8' . . . . . . . . . . . . . . 25799 1 3 yes UniProt Q9NYZ4 . SIGL8_HUMAN . . . . . . . . . . . . . . 25799 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 1 MET . 25799 1 2 2 GLU . 25799 1 3 3 GLY . 25799 1 4 4 ASP . 25799 1 5 5 ARG . 25799 1 6 6 GLN . 25799 1 7 7 TYR . 25799 1 8 8 GLY . 25799 1 9 9 ASP . 25799 1 10 10 GLY . 25799 1 11 11 TYR . 25799 1 12 12 LEU . 25799 1 13 13 LEU . 25799 1 14 14 GLN . 25799 1 15 15 VAL . 25799 1 16 16 GLN . 25799 1 17 17 GLU . 25799 1 18 18 LEU . 25799 1 19 19 VAL . 25799 1 20 20 THR . 25799 1 21 21 VAL . 25799 1 22 22 GLN . 25799 1 23 23 GLU . 25799 1 24 24 GLY . 25799 1 25 25 LEU . 25799 1 26 26 SER . 25799 1 27 27 VAL . 25799 1 28 28 HIS . 25799 1 29 29 VAL . 25799 1 30 30 PRO . 25799 1 31 31 CYS . 25799 1 32 32 SER . 25799 1 33 33 PHE . 25799 1 34 34 SER . 25799 1 35 35 TYR . 25799 1 36 36 PRO . 25799 1 37 37 GLN . 25799 1 38 38 ASP . 25799 1 39 39 GLY . 25799 1 40 40 TRP . 25799 1 41 41 THR . 25799 1 42 42 ASP . 25799 1 43 43 SER . 25799 1 44 44 ASP . 25799 1 45 45 PRO . 25799 1 46 46 VAL . 25799 1 47 47 HIS . 25799 1 48 48 GLY . 25799 1 49 49 TYR . 25799 1 50 50 TRP . 25799 1 51 51 PHE . 25799 1 52 52 ARG . 25799 1 53 53 ALA . 25799 1 54 54 GLY . 25799 1 55 55 ASP . 25799 1 56 56 ARG . 25799 1 57 57 PRO . 25799 1 58 58 TYR . 25799 1 59 59 GLN . 25799 1 60 60 ASP . 25799 1 61 61 ALA . 25799 1 62 62 PRO . 25799 1 63 63 VAL . 25799 1 64 64 ALA . 25799 1 65 65 THR . 25799 1 66 66 ASN . 25799 1 67 67 ASN . 25799 1 68 68 PRO . 25799 1 69 69 ASP . 25799 1 70 70 ARG . 25799 1 71 71 GLU . 25799 1 72 72 VAL . 25799 1 73 73 GLN . 25799 1 74 74 ALA . 25799 1 75 75 GLU . 25799 1 76 76 THR . 25799 1 77 77 GLN . 25799 1 78 78 GLY . 25799 1 79 79 ARG . 25799 1 80 80 PHE . 25799 1 81 81 GLN . 25799 1 82 82 LEU . 25799 1 83 83 LEU . 25799 1 84 84 GLY . 25799 1 85 85 ASP . 25799 1 86 86 ILE . 25799 1 87 87 TRP . 25799 1 88 88 SER . 25799 1 89 89 ASN . 25799 1 90 90 ASP . 25799 1 91 91 CYS . 25799 1 92 92 SER . 25799 1 93 93 LEU . 25799 1 94 94 SER . 25799 1 95 95 ILE . 25799 1 96 96 ARG . 25799 1 97 97 ASP . 25799 1 98 98 ALA . 25799 1 99 99 ARG . 25799 1 100 100 LYS . 25799 1 101 101 ARG . 25799 1 102 102 ASP . 25799 1 103 103 LYS . 25799 1 104 104 GLY . 25799 1 105 105 SER . 25799 1 106 106 TYR . 25799 1 107 107 PHE . 25799 1 108 108 PHE . 25799 1 109 109 ARG . 25799 1 110 110 LEU . 25799 1 111 111 GLU . 25799 1 112 112 ARG . 25799 1 113 113 GLY . 25799 1 114 114 SER . 25799 1 115 115 MET . 25799 1 116 116 LYS . 25799 1 117 117 TRP . 25799 1 118 118 SER . 25799 1 119 119 TYR . 25799 1 120 120 LYS . 25799 1 121 121 SER . 25799 1 122 122 GLN . 25799 1 123 123 LEU . 25799 1 124 124 ASN . 25799 1 125 125 TYR . 25799 1 126 126 LYS . 25799 1 127 127 THR . 25799 1 128 128 LYS . 25799 1 129 129 GLN . 25799 1 130 130 LEU . 25799 1 131 131 SER . 25799 1 132 132 VAL . 25799 1 133 133 PHE . 25799 1 134 134 VAL . 25799 1 135 135 THR . 25799 1 136 136 ALA . 25799 1 137 137 LEU . 25799 1 138 138 THR . 25799 1 139 139 HIS . 25799 1 140 140 GLY . 25799 1 141 141 SER . 25799 1 142 142 LEU . 25799 1 143 143 VAL . 25799 1 144 144 PRO . 25799 1 145 145 ARG . 25799 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 25799 1 . GLU 2 2 25799 1 . GLY 3 3 25799 1 . ASP 4 4 25799 1 . ARG 5 5 25799 1 . GLN 6 6 25799 1 . TYR 7 7 25799 1 . GLY 8 8 25799 1 . ASP 9 9 25799 1 . GLY 10 10 25799 1 . TYR 11 11 25799 1 . LEU 12 12 25799 1 . LEU 13 13 25799 1 . GLN 14 14 25799 1 . VAL 15 15 25799 1 . GLN 16 16 25799 1 . GLU 17 17 25799 1 . LEU 18 18 25799 1 . VAL 19 19 25799 1 . THR 20 20 25799 1 . VAL 21 21 25799 1 . GLN 22 22 25799 1 . GLU 23 23 25799 1 . GLY 24 24 25799 1 . LEU 25 25 25799 1 . SER 26 26 25799 1 . VAL 27 27 25799 1 . HIS 28 28 25799 1 . VAL 29 29 25799 1 . PRO 30 30 25799 1 . CYS 31 31 25799 1 . SER 32 32 25799 1 . PHE 33 33 25799 1 . SER 34 34 25799 1 . TYR 35 35 25799 1 . PRO 36 36 25799 1 . GLN 37 37 25799 1 . ASP 38 38 25799 1 . GLY 39 39 25799 1 . TRP 40 40 25799 1 . THR 41 41 25799 1 . ASP 42 42 25799 1 . SER 43 43 25799 1 . ASP 44 44 25799 1 . PRO 45 45 25799 1 . VAL 46 46 25799 1 . HIS 47 47 25799 1 . GLY 48 48 25799 1 . TYR 49 49 25799 1 . TRP 50 50 25799 1 . PHE 51 51 25799 1 . ARG 52 52 25799 1 . ALA 53 53 25799 1 . GLY 54 54 25799 1 . ASP 55 55 25799 1 . ARG 56 56 25799 1 . PRO 57 57 25799 1 . TYR 58 58 25799 1 . GLN 59 59 25799 1 . ASP 60 60 25799 1 . ALA 61 61 25799 1 . PRO 62 62 25799 1 . VAL 63 63 25799 1 . ALA 64 64 25799 1 . THR 65 65 25799 1 . ASN 66 66 25799 1 . ASN 67 67 25799 1 . PRO 68 68 25799 1 . ASP 69 69 25799 1 . ARG 70 70 25799 1 . GLU 71 71 25799 1 . VAL 72 72 25799 1 . GLN 73 73 25799 1 . ALA 74 74 25799 1 . GLU 75 75 25799 1 . THR 76 76 25799 1 . GLN 77 77 25799 1 . GLY 78 78 25799 1 . ARG 79 79 25799 1 . PHE 80 80 25799 1 . GLN 81 81 25799 1 . LEU 82 82 25799 1 . LEU 83 83 25799 1 . GLY 84 84 25799 1 . ASP 85 85 25799 1 . ILE 86 86 25799 1 . TRP 87 87 25799 1 . SER 88 88 25799 1 . ASN 89 89 25799 1 . ASP 90 90 25799 1 . CYS 91 91 25799 1 . SER 92 92 25799 1 . LEU 93 93 25799 1 . SER 94 94 25799 1 . ILE 95 95 25799 1 . ARG 96 96 25799 1 . ASP 97 97 25799 1 . ALA 98 98 25799 1 . ARG 99 99 25799 1 . LYS 100 100 25799 1 . ARG 101 101 25799 1 . ASP 102 102 25799 1 . LYS 103 103 25799 1 . GLY 104 104 25799 1 . SER 105 105 25799 1 . TYR 106 106 25799 1 . PHE 107 107 25799 1 . PHE 108 108 25799 1 . ARG 109 109 25799 1 . LEU 110 110 25799 1 . GLU 111 111 25799 1 . ARG 112 112 25799 1 . GLY 113 113 25799 1 . SER 114 114 25799 1 . MET 115 115 25799 1 . LYS 116 116 25799 1 . TRP 117 117 25799 1 . SER 118 118 25799 1 . TYR 119 119 25799 1 . LYS 120 120 25799 1 . SER 121 121 25799 1 . GLN 122 122 25799 1 . LEU 123 123 25799 1 . ASN 124 124 25799 1 . TYR 125 125 25799 1 . LYS 126 126 25799 1 . THR 127 127 25799 1 . LYS 128 128 25799 1 . GLN 129 129 25799 1 . LEU 130 130 25799 1 . SER 131 131 25799 1 . VAL 132 132 25799 1 . PHE 133 133 25799 1 . VAL 134 134 25799 1 . THR 135 135 25799 1 . ALA 136 136 25799 1 . LEU 137 137 25799 1 . THR 138 138 25799 1 . HIS 139 139 25799 1 . GLY 140 140 25799 1 . SER 141 141 25799 1 . LEU 142 142 25799 1 . VAL 143 143 25799 1 . PRO 144 144 25799 1 . ARG 145 145 25799 1 stop_ save_ save_SUGAR_(5-MER) _Entity.Sf_category entity _Entity.Sf_framecode SUGAR_(5-MER) _Entity.Entry_ID 25799 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name SUGAR_(5-MER) _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 146, 0D8 147, NAG 148, FUC 149, G6S 150, SIA ; _Entity.Polymer_author_seq_details ; Neu5Ac_alpha2-3[6O-SO3-]Gal_beta1-4(Fuc_alpha1-3)GlcNAc_beta_spacer //Ligand = 6-"prime"-sulfo-sialyl Lewis X tetrasaccharide with artificial chemical linker/spacer (SP) (attached to NAG C1-atom) ; _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 5 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 975.920 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 147 0D8 . 25799 2 2 148 NAG . 25799 2 3 149 FUC . 25799 2 4 150 G6S . 25799 2 5 150 SIA . 25799 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . 0D8 1 1 25799 2 . NAG 2 2 25799 2 . FUC 3 3 25799 2 . G6S 4 4 25799 2 . SIA 5 5 25799 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25799 _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 $Siglec-8 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . SIGLEC8 . . . . . . . . . . 'Full-lenght cDNA clone: IRAUp969G05104D(imaGenes GmbH, Germany);' 25799 1 2 2 $SUGAR_(5-MER) . . organism . 'not applicable' . . . . . . . . . . . . . . . . . . . . 25799 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 25799 _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 $Siglec-8 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli 'Rosetta-gami B (DE3)' . . . . . pET-43.1a . . ; Insert encoding for Siglec-8 lectin domain including residues M1-H139 (carrying C26S point mutation). Construct design described in: Proepster, J.M., et al, Protein Expr. Purif. 2015, 109C: 14-22 ; 25799 1 2 2 $SUGAR_(5-MER) . 'chemical synthesis' . . . . . . . . . . . . . . . ; 6"prime"-sulfo sialyl Lewis X-O-(3-amino)propyl glycoside: Neu5Ac alpha2-3[6O-SO3-]Gal beta1-4(Fuc alpha1-3)GlcNAc-beta-O(CH2)3NH3+ ; 25799 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_0D8 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_0D8 _Chem_comp.Entry_ID 25799 _Chem_comp.ID 0D8 _Chem_comp.Provenance PDB _Chem_comp.Name 3-aminopropan-1-ol _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 0D8 _Chem_comp.PDB_code 0D8 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 0D8 _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 5 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H9 N O' _Chem_comp.Formula_weight 75.110 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1MTR _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CN)CO SMILES 'OpenEye OEToolkits' 1.7.6 25799 0D8 C(CN)CO SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25799 0D8 InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2 InChI InChI 1.03 25799 0D8 NCCCO SMILES CACTVS 3.370 25799 0D8 NCCCO SMILES_CANONICAL CACTVS 3.370 25799 0D8 OCCCN SMILES ACDLabs 12.01 25799 0D8 WUGQZFFCHPXWKQ-UHFFFAOYSA-N InChIKey InChI 1.03 25799 0D8 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 3-aminopropan-1-ol 'SYSTEMATIC NAME' ACDLabs 12.01 25799 0D8 3-azanylpropan-1-ol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25799 0D8 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID OH OH OH O6 . O . . N 0 . . . 1 no no . . . . 3.018 . -8.249 . 16.778 . 2.389 -0.332 -0.009 1 . 25799 0D8 N3 N3 N3 N4 . N . . N 0 . . . 1 no no . . . . 6.543 . -7.355 . 17.370 . -2.476 -0.318 -0.047 2 . 25799 0D8 CA3 CA3 CA3 C31 . C . . N 0 . . . 1 no no . . . . 6.161 . -8.448 . 18.247 . -1.270 0.520 0.007 3 . 25799 0D8 C7 C7 C7 C32 . C . . N 0 . . . 1 no no . . . . 5.077 . -9.284 . 17.577 . -0.027 -0.372 -0.031 4 . 25799 0D8 C8 C8 C8 C33 . C . . N 0 . . . 1 no no . . . . 3.687 . -8.760 . 17.916 . 1.228 0.501 0.026 5 . 25799 0D8 H3 H3 H3 H50 . H . . N 0 . . . 1 no no . . . . 7.254 . -6.807 . 17.810 . -2.478 -0.997 0.699 6 . 25799 0D8 HA21 HA21 HA21 H52 . H . . N 0 . . . 0 no no . . . . 7.039 . -9.080 . 18.449 . -1.258 1.196 -0.848 7 . 25799 0D8 HA3 HA3 HA3 H53 . H . . N 0 . . . 1 no no . . . . 5.777 . -8.041 . 19.194 . -1.273 1.101 0.929 8 . 25799 0D8 H14 H14 H14 H55 . H . . N 0 . . . 1 no no . . . . 3.091 . -9.583 . 18.338 . 1.226 1.082 0.948 9 . 25799 0D8 H24 H24 H24 H56 . H . . N 0 . . . 1 no no . . . . 3.783 . -7.957 . 18.661 . 1.240 1.176 -0.829 10 . 25799 0D8 H89 H89 H89 H89 . H . . N 0 . . . 1 no no . . . . 5.218 . -9.247 . 16.487 . -0.039 -1.048 0.825 11 . 25799 0D8 H99 H99 H99 H99 . H . . N 0 . . . 1 no no . . . . 5.162 . -10.325 . 17.923 . -0.025 -0.953 -0.953 12 . 25799 0D8 H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 2.158 . -7.933 . 17.031 . 3.224 0.155 0.023 13 . 25799 0D8 H1 H1 H1 H1 . H . . N 0 . . . 1 no yes . . . . 6.892 . -7.725 . 16.509 . -3.310 0.248 -0.024 14 . 25799 0D8 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N3 CA3 no N 1 . 25799 0D8 2 . SING N3 H3 no N 2 . 25799 0D8 3 . SING CA3 C7 no N 3 . 25799 0D8 4 . SING CA3 HA21 no N 4 . 25799 0D8 5 . SING CA3 HA3 no N 5 . 25799 0D8 6 . SING C8 H14 no N 6 . 25799 0D8 7 . SING C8 H24 no N 7 . 25799 0D8 8 . SING C7 C8 no N 8 . 25799 0D8 9 . SING C7 H89 no N 9 . 25799 0D8 10 . SING C7 H99 no N 10 . 25799 0D8 11 . SING OH C8 no N 11 . 25799 0D8 12 . SING OH H2 no N 12 . 25799 0D8 13 . SING N3 H1 no N 13 . 25799 0D8 stop_ save_ save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 25799 _Chem_comp.ID NAG _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code NAG _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-04-02 _Chem_comp.Modified_date 2014-04-02 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 15 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 8PCH _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.6 25799 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25799 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 25799 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 25799 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 25799 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 25799 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 25799 NAG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 25799 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25799 NAG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 25799 NAG C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 25799 NAG C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 25799 NAG C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 25799 NAG C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 25799 NAG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 25799 NAG C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 25799 NAG C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 25799 NAG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 25799 NAG O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 25799 NAG O3 O3 O3 O3 . O . . N 0 . . . 1 no yes . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 25799 NAG O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 25799 NAG O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 25799 NAG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 25799 NAG O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 25799 NAG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 8.477 . 28.257 . 26.481 . 0.133 1.040 -1.509 16 . 25799 NAG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 5.888 . 29.146 . 27.803 . 0.879 -0.163 1.197 17 . 25799 NAG H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 8.729 . 29.321 . 28.892 . -0.174 -1.478 -1.350 18 . 25799 NAG H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 6.544 . 27.403 . 29.831 . -1.483 -1.091 1.382 19 . 25799 NAG H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 8.971 . 26.674 . 28.128 . -2.123 0.154 -1.332 20 . 25799 NAG H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 7.816 . 24.492 . 27.961 . -4.088 -0.333 0.157 21 . 25799 NAG H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 8.232 . 24.910 . 29.657 . -3.320 0.645 1.431 22 . 25799 NAG H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 25799 NAG H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 25799 NAG H83 H83 H83 H83 . H . . N 0 . . . 1 no no . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 25799 NAG HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 25799 NAG HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 25799 NAG HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 25799 NAG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no yes . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 25799 NAG HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 25799 NAG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 25799 NAG 2 . SING C1 O1 no N 2 . 25799 NAG 3 . SING C1 O5 no N 3 . 25799 NAG 4 . SING C1 H1 no N 4 . 25799 NAG 5 . SING C2 C3 no N 5 . 25799 NAG 6 . SING C2 N2 no N 6 . 25799 NAG 7 . SING C2 H2 no N 7 . 25799 NAG 8 . SING C3 C4 no N 8 . 25799 NAG 9 . SING C3 O3 no N 9 . 25799 NAG 10 . SING C3 H3 no N 10 . 25799 NAG 11 . SING C4 C5 no N 11 . 25799 NAG 12 . SING C4 O4 no N 12 . 25799 NAG 13 . SING C4 H4 no N 13 . 25799 NAG 14 . SING C5 C6 no N 14 . 25799 NAG 15 . SING C5 O5 no N 15 . 25799 NAG 16 . SING C5 H5 no N 16 . 25799 NAG 17 . SING C6 O6 no N 17 . 25799 NAG 18 . SING C6 H61 no N 18 . 25799 NAG 19 . SING C6 H62 no N 19 . 25799 NAG 20 . SING C7 C8 no N 20 . 25799 NAG 21 . SING C7 N2 no N 21 . 25799 NAG 22 . DOUB C7 O7 no N 22 . 25799 NAG 23 . SING C8 H81 no N 23 . 25799 NAG 24 . SING C8 H82 no N 24 . 25799 NAG 25 . SING C8 H83 no N 25 . 25799 NAG 26 . SING N2 HN2 no N 26 . 25799 NAG 27 . SING O1 HO1 no N 27 . 25799 NAG 28 . SING O3 HO3 no N 28 . 25799 NAG 29 . SING O4 HO4 no N 29 . 25799 NAG 30 . SING O6 HO6 no N 30 . 25799 NAG stop_ save_ save_chem_comp_FUC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FUC _Chem_comp.Entry_ID 25799 _Chem_comp.ID FUC _Chem_comp.Provenance PDB _Chem_comp.Name ALPHA-L-FUCOSE _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code FUC _Chem_comp.PDB_code FUC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FUC _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O5' _Chem_comp.Formula_weight 164.156 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AX0 _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1C(C(C(C(O1)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 25799 FUC C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 25799 FUC C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25799 FUC C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 25799 FUC InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 InChI InChI 1.03 25799 FUC OC1C(O)C(OC(O)C1O)C SMILES ACDLabs 10.04 25799 FUC SHZGCJCMOBCMKK-SXUWKVJYSA-N InChIKey InChI 1.03 25799 FUC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25799 FUC 6-deoxy-alpha-L-galactopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 25799 FUC stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . -7.415 . -4.708 . 4.071 . 1.410 0.468 -0.410 1 . 25799 FUC C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -7.978 . -3.315 . 4.329 . 0.120 0.513 -1.233 2 . 25799 FUC C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . -8.027 . -2.528 . 3.024 . -0.831 -0.576 -0.728 3 . 25799 FUC C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . -8.835 . -3.301 . 1.987 . -1.016 -0.402 0.783 4 . 25799 FUC C5 C5 C5 C5 . C . . S 0 . . . 1 no no . . . . -8.262 . -4.708 . 1.820 . 0.359 -0.379 1.454 5 . 25799 FUC C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -9.101 . -5.570 . 0.898 . 0.185 -0.241 2.967 6 . 25799 FUC O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -6.071 . -4.612 . 3.693 . 2.007 -0.823 -0.535 7 . 25799 FUC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -7.160 . -2.636 . 5.269 . 0.424 0.284 -2.610 8 . 25799 FUC O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -8.624 . -1.259 . 3.250 . -2.094 -0.452 -1.385 9 . 25799 FUC O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -10.192 . -3.382 . 2.400 . -1.700 0.824 1.044 10 . 25799 FUC O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -8.205 . -5.378 . 3.096 . 1.116 0.724 0.961 11 . 25799 FUC H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -7.457 . -5.315 . 5.005 . 2.101 1.225 -0.780 12 . 25799 FUC H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -9.010 . -3.406 . 4.739 . -0.350 1.489 -1.121 13 . 25799 FUC H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -6.988 . -2.381 . 2.645 . -0.406 -1.558 -0.935 14 . 25799 FUC H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -8.777 . -2.767 . 1.009 . -1.598 -1.235 1.178 15 . 25799 FUC H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -7.245 . -4.579 . 1.379 . 0.886 -1.307 1.232 16 . 25799 FUC H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -8.683 . -6.596 . 0.776 . 1.164 -0.226 3.446 17 . 25799 FUC H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -10.162 . -5.606 . 1.238 . -0.341 0.686 3.190 18 . 25799 FUC H63 H63 H63 3H6 . H . . N 0 . . . 1 no no . . . . -9.246 . -5.076 . -0.090 . -0.391 -1.085 3.345 19 . 25799 FUC HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . -5.720 . -5.480 . 3.532 . 2.818 -0.808 -0.008 20 . 25799 FUC HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -7.510 . -1.767 . 5.429 . 1.029 0.986 -2.884 21 . 25799 FUC HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . -8.654 . -0.768 . 2.436 . -1.928 -0.555 -2.332 22 . 25799 FUC HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . -10.695 . -3.863 . 1.754 . -1.794 0.893 2.004 23 . 25799 FUC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 25799 FUC 2 . SING C1 O1 no N 2 . 25799 FUC 3 . SING C1 O5 no N 3 . 25799 FUC 4 . SING C1 H1 no N 4 . 25799 FUC 5 . SING C2 C3 no N 5 . 25799 FUC 6 . SING C2 O2 no N 6 . 25799 FUC 7 . SING C2 H2 no N 7 . 25799 FUC 8 . SING C3 C4 no N 8 . 25799 FUC 9 . SING C3 O3 no N 9 . 25799 FUC 10 . SING C3 H3 no N 10 . 25799 FUC 11 . SING C4 C5 no N 11 . 25799 FUC 12 . SING C4 O4 no N 12 . 25799 FUC 13 . SING C4 H4 no N 13 . 25799 FUC 14 . SING C5 C6 no N 14 . 25799 FUC 15 . SING C5 O5 no N 15 . 25799 FUC 16 . SING C5 H5 no N 16 . 25799 FUC 17 . SING C6 H61 no N 17 . 25799 FUC 18 . SING C6 H62 no N 18 . 25799 FUC 19 . SING C6 H63 no N 19 . 25799 FUC 20 . SING O1 HO1 no N 20 . 25799 FUC 21 . SING O2 HO2 no N 21 . 25799 FUC 22 . SING O3 HO3 no N 22 . 25799 FUC 23 . SING O4 HO4 no N 23 . 25799 FUC stop_ save_ save_chem_comp_G6S _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_G6S _Chem_comp.Entry_ID 25799 _Chem_comp.ID G6S _Chem_comp.Provenance PDB _Chem_comp.Name D-GALACTOSE-6-SULFATE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code G6S _Chem_comp.PDB_code G6S _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code G6S _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O9 S' _Chem_comp.Formula_weight 260.219 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1KES _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C1C(C(C(C(O1)O)O)O)O)OS(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 25799 G6S C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 25799 G6S InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 InChI InChI 1.03 25799 G6S O=S(=O)(O)OCC1OC(O)C(O)C(O)C1O SMILES ACDLabs 12.01 25799 G6S OKUVUONOJCDUJY-FPRJBGLDSA-N InChIKey InChI 1.03 25799 G6S O[C@@H]1O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@H](O)[C@H]1O SMILES_CANONICAL CACTVS 3.370 25799 G6S O[CH]1O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.370 25799 G6S stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 6-O-sulfo-beta-D-galactopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 25799 G6S '[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 25799 G6S stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 1.195 . 0.434 . 2.038 . -2.069 1.427 0.208 1 . 25799 G6S C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 1.152 . -0.273 . 3.386 . -3.120 0.373 -0.149 2 . 25799 G6S C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 1.658 . 0.647 . 4.487 . -2.782 -0.937 0.569 3 . 25799 G6S C4 C4 C4 C4 . C . . R 0 . . . 1 no no . . . . 3.032 . 1.196 . 4.125 . -1.367 -1.372 0.175 4 . 25799 G6S C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 2.999 . 1.820 . 2.734 . -0.383 -0.251 0.520 5 . 25799 G6S C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 4.363 . 2.283 . 2.268 . 1.024 -0.653 0.075 6 . 25799 G6S O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 0.850 . -0.481 . 1.052 . -2.345 2.636 -0.502 7 . 25799 G6S O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -0.181 . -0.694 . 3.653 . -4.410 0.826 0.266 8 . 25799 G6S O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 4.004 . 0.149 . 4.131 . -1.321 -1.634 -1.229 9 . 25799 G6S O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 2.532 . 0.862 . 1.772 . -0.772 0.947 -0.156 10 . 25799 G6S O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 4.305 . 2.887 . 0.977 . 1.960 0.340 0.499 11 . 25799 G6S S S S S . S . . N 0 . . . 1 no no . . . . 5.696 . 3.414 . 0.386 . 3.400 0.041 0.108 12 . 25799 G6S O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 6.623 . 2.305 . 0.270 . 4.205 1.007 0.772 13 . 25799 G6S O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . 6.251 . 4.416 . 1.275 . 3.577 -1.360 0.268 14 . 25799 G6S O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . 5.476 . 3.998 . -0.923 . 3.531 0.324 -1.381 15 . 25799 G6S O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 1.737 . -0.075 . 5.717 . -3.717 -1.948 0.184 16 . 25799 G6S H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 0.508 . 1.293 . 2.049 . -2.097 1.620 1.280 17 . 25799 G6S H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 1.809 . -1.155 . 3.356 . -3.120 0.209 -1.227 18 . 25799 G6S H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 0.958 . 1.488 . 4.599 . -2.831 -0.786 1.647 19 . 25799 G6S H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 3.303 . 1.957 . 4.871 . -1.097 -2.274 0.724 20 . 25799 G6S H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 2.327 . 2.687 . 2.808 . -0.389 -0.079 1.596 21 . 25799 G6S H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 4.749 . 3.022 . 2.986 . 1.286 -1.612 0.521 22 . 25799 G6S H6A H6A H6A H6A . H . . N 0 . . . 1 no no . . . . 5.034 . 1.412 . 2.220 . 1.052 -0.737 -1.012 23 . 25799 G6S HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -0.212 . -1.136 . 4.494 . -4.687 1.656 -0.146 24 . 25799 G6S HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 4.855 . 0.505 . 3.904 . -1.924 -2.332 -1.519 25 . 25799 G6S HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 2.053 . 0.501 . 6.403 . -4.636 -1.735 0.397 26 . 25799 G6S HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . 0.872 . -0.056 . 0.203 . -1.717 3.349 -0.324 27 . 25799 G6S HO9 HO9 HO9 HO9 . H . . N 0 . . . 1 no no . . . . 5.987 . 3.527 . -1.570 . 4.416 0.165 -1.736 28 . 25799 G6S stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 25799 G6S 2 . SING C1 O1 no N 2 . 25799 G6S 3 . SING C1 O5 no N 3 . 25799 G6S 4 . SING C2 C3 no N 4 . 25799 G6S 5 . SING C2 O2 no N 5 . 25799 G6S 6 . SING C3 C4 no N 6 . 25799 G6S 7 . SING C3 O3 no N 7 . 25799 G6S 8 . SING C4 C5 no N 8 . 25799 G6S 9 . SING C4 O4 no N 9 . 25799 G6S 10 . SING C5 C6 no N 10 . 25799 G6S 11 . SING C5 O5 no N 11 . 25799 G6S 12 . SING C6 O6 no N 12 . 25799 G6S 13 . SING O6 S no N 13 . 25799 G6S 14 . DOUB S O7 no N 14 . 25799 G6S 15 . DOUB S O8 no N 15 . 25799 G6S 16 . SING S O9 no N 16 . 25799 G6S 17 . SING C1 H1 no N 17 . 25799 G6S 18 . SING C2 H2 no N 18 . 25799 G6S 19 . SING C3 H3 no N 19 . 25799 G6S 20 . SING C4 H4 no N 20 . 25799 G6S 21 . SING C5 H5 no N 21 . 25799 G6S 22 . SING C6 H6 no N 22 . 25799 G6S 23 . SING C6 H6A no N 23 . 25799 G6S 24 . SING O2 HO2 no N 24 . 25799 G6S 25 . SING O4 HO4 no N 25 . 25799 G6S 26 . SING O3 HO3 no N 26 . 25799 G6S 27 . SING O1 HO1 no N 27 . 25799 G6S 28 . SING O9 HO9 no N 28 . 25799 G6S stop_ save_ save_chem_comp_SIA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SIA _Chem_comp.Entry_ID 25799 _Chem_comp.ID SIA _Chem_comp.Provenance PDB _Chem_comp.Name 'O-SIALIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SIA _Chem_comp.PDB_code SIA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces NAN _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SIA _Chem_comp.Number_atoms_all 40 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H19 N O9' _Chem_comp.Formula_weight 309.270 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 25799 SIA CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O SMILES_CANONICAL CACTVS 3.341 25799 SIA CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25799 SIA CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O SMILES CACTVS 3.341 25799 SIA ; InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1 ; InChI InChI 1.03 25799 SIA O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 SMILES ACDLabs 10.04 25799 SIA SQVRNKJHWKZAKO-YRMXFSIDSA-N InChIKey InChI 1.03 25799 SIA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25799 SIA '5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 25799 SIA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -2.196 . 58.872 . -5.981 . -2.502 -0.832 0.174 1 . 25799 SIA C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . -1.870 . 58.021 . -7.211 . -2.171 0.628 0.342 2 . 25799 SIA C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . -0.844 . 56.899 . -7.306 . -1.789 0.898 1.800 3 . 25799 SIA C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . -1.157 . 55.904 . -8.413 . -0.586 0.023 2.171 4 . 25799 SIA C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . -2.015 . 56.516 . -9.517 . 0.529 0.264 1.148 5 . 25799 SIA C6 C6 C6 C6 . C . . R 0 . . . 1 no no . . . . -3.352 . 56.956 . -8.912 . -0.026 0.043 -0.259 6 . 25799 SIA C7 C7 C7 C7 . C . . R 0 . . . 1 no no . . . . -4.224 . 57.698 . -9.942 . 1.088 0.251 -1.286 7 . 25799 SIA C8 C8 C8 C8 . C . . R 0 . . . 1 no no . . . . -5.571 . 58.131 . -9.360 . 0.535 0.021 -2.694 8 . 25799 SIA C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . -6.601 . 58.674 . -10.381 . 1.650 0.229 -3.721 9 . 25799 SIA C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . -1.897 . 55.374 . -11.759 . 2.632 -0.329 2.226 10 . 25799 SIA C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -2.200 . 54.057 . -12.454 . 3.763 -1.292 2.478 11 . 25799 SIA N5 N5 N5 N5 . N . . N 0 . . . 1 no no . . . . -2.202 . 55.444 . -10.478 . 1.629 -0.671 1.394 12 . 25799 SIA O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . -1.289 . 58.815 . -5.130 . -2.191 -1.408 -0.841 13 . 25799 SIA O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . -3.210 . 59.504 . -5.631 . -3.141 -1.493 1.152 14 . 25799 SIA O2 O2 O2 O2 . O . . N 0 . . . 1 no yes . . . . -1.768 . 59.214 . -7.992 . -3.312 1.416 -0.003 15 . 25799 SIA O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 0.072 . 55.523 . -8.986 . -0.123 0.370 3.478 16 . 25799 SIA O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . -3.149 . 57.908 . -7.847 . -1.082 0.968 -0.513 17 . 25799 SIA O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . -3.594 . 58.883 . -10.402 . 1.588 1.586 -1.183 18 . 25799 SIA O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . -6.119 . 56.946 . -8.828 . 0.035 -1.313 -2.797 19 . 25799 SIA O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . -6.931 . 57.687 . -11.346 . 1.133 0.014 -5.035 20 . 25799 SIA O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . -1.423 . 56.357 . -12.331 . 2.624 0.753 2.772 21 . 25799 SIA H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . -0.702 . 56.484 . -6.300 . -2.631 0.655 2.448 22 . 25799 SIA H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 0.120 . 57.408 . -7.182 . -1.526 1.949 1.919 23 . 25799 SIA H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -1.651 . 55.060 . -7.897 . -0.878 -1.026 2.153 24 . 25799 SIA H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -1.506 . 57.375 . -9.979 . 0.893 1.287 1.240 25 . 25799 SIA H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -3.850 . 56.075 . -8.492 . -0.408 -0.973 -0.341 26 . 25799 SIA H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . -4.339 . 57.176 . -10.907 . 1.896 -0.454 -1.093 27 . 25799 SIA H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -5.473 . 58.871 . -8.553 . -0.272 0.728 -2.887 28 . 25799 SIA H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . -6.054 . 59.459 . -10.925 . 2.031 1.247 -3.642 29 . 25799 SIA H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . -7.587 . 59.029 . -10.055 . 2.457 -0.476 -3.528 30 . 25799 SIA H111 H111 H111 1H11 . H . . N 0 . . . 0 no no . . . . -3.215 . 53.728 . -12.207 . 4.474 -0.844 3.172 31 . 25799 SIA H112 H112 H112 2H11 . H . . N 0 . . . 0 no no . . . . -1.550 . 53.279 . -12.033 . 3.368 -2.213 2.907 32 . 25799 SIA H113 H113 H113 3H11 . H . . N 0 . . . 0 no no . . . . -2.005 . 54.041 . -13.531 . 4.266 -1.516 1.537 33 . 25799 SIA HN5 HN5 HN5 HN5 . H . . N 0 . . . 1 no no . . . . -2.566 . 54.658 . -10.003 . 1.635 -1.538 0.957 34 . 25799 SIA HOB1 HOB1 HOB1 1HOB . H . . N 0 . . . 0 no no . . . . -3.412 . 60.032 . -4.867 . -3.353 -2.430 1.044 35 . 25799 SIA HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -0.905 . 59.113 . -8.438 . -3.519 1.217 -0.926 36 . 25799 SIA HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 0.427 . 54.801 . -8.430 . -0.854 0.203 4.087 37 . 25799 SIA HO7 HO7 HO7 HO7 . H . . N 0 . . . 1 no no . . . . -3.109 . 58.884 . -9.548 . 0.844 2.177 -1.360 38 . 25799 SIA HO8 HO8 HO8 HO8 . H . . N 0 . . . 1 no no . . . . -7.071 . 57.051 . -8.962 . 0.779 -1.904 -2.620 39 . 25799 SIA HO9 HO9 HO9 HO9 . H . . N 0 . . . 1 no no . . . . -6.783 . 56.885 . -10.808 . 1.866 0.155 -5.650 40 . 25799 SIA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 25799 SIA 2 . DOUB C1 O1A no N 2 . 25799 SIA 3 . SING C1 O1B no N 3 . 25799 SIA 4 . SING C2 C3 no N 4 . 25799 SIA 5 . SING C2 O2 no N 5 . 25799 SIA 6 . SING C2 O6 no N 6 . 25799 SIA 7 . SING C3 C4 no N 7 . 25799 SIA 8 . SING C3 H31 no N 8 . 25799 SIA 9 . SING C3 H32 no N 9 . 25799 SIA 10 . SING C4 C5 no N 10 . 25799 SIA 11 . SING C4 O4 no N 11 . 25799 SIA 12 . SING C4 H4 no N 12 . 25799 SIA 13 . SING C5 C6 no N 13 . 25799 SIA 14 . SING C5 N5 no N 14 . 25799 SIA 15 . SING C5 H5 no N 15 . 25799 SIA 16 . SING C6 C7 no N 16 . 25799 SIA 17 . SING C6 O6 no N 17 . 25799 SIA 18 . SING C6 H6 no N 18 . 25799 SIA 19 . SING C7 C8 no N 19 . 25799 SIA 20 . SING C7 O7 no N 20 . 25799 SIA 21 . SING C7 H7 no N 21 . 25799 SIA 22 . SING C8 C9 no N 22 . 25799 SIA 23 . SING C8 O8 no N 23 . 25799 SIA 24 . SING C8 H8 no N 24 . 25799 SIA 25 . SING C9 O9 no N 25 . 25799 SIA 26 . SING C9 H91 no N 26 . 25799 SIA 27 . SING C9 H92 no N 27 . 25799 SIA 28 . SING C10 C11 no N 28 . 25799 SIA 29 . SING C10 N5 no N 29 . 25799 SIA 30 . DOUB C10 O10 no N 30 . 25799 SIA 31 . SING C11 H111 no N 31 . 25799 SIA 32 . SING C11 H112 no N 32 . 25799 SIA 33 . SING C11 H113 no N 33 . 25799 SIA 34 . SING N5 HN5 no N 34 . 25799 SIA 35 . SING O1B HOB1 no N 35 . 25799 SIA 36 . SING O2 HO2 no N 36 . 25799 SIA 37 . SING O4 HO4 no N 37 . 25799 SIA 38 . SING O7 HO7 no N 38 . 25799 SIA 39 . SING O8 HO8 no N 39 . 25799 SIA 40 . SING O9 HO9 no N 40 . 25799 SIA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25799 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Siglec-8 '[U-100% 15N]' . . 1 $Siglec-8 . protein . 0.7 1.2 mM . . . . 25799 1 2 'potassium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 25799 1 3 'sodium chloride' 'natural abundance' . . . . . salt 40 . . mM . . . . 25799 1 4 'SUGAR (5-MER)' 'natural abundance' . . 2 $SUGAR_(5-MER) . . . 0.7 2.4 mM . . . . 25799 1 5 D2O [U-2H] . . . . . solvent 5 . . % . . . . 25799 1 6 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 25799 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25799 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Siglec-8 '[U-100% 13C; U-100% 15N]' . . 1 $Siglec-8 . protein . 0.3 1.2 mM . . . . 25799 2 2 'potassium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 25799 2 3 'sodium chloride' 'natural abundance' . . . . . salt 40 . . mM . . . . 25799 2 4 'SUGAR (5-MER)' 'natural abundance' . . 2 $SUGAR_(5-MER) . . . 0.7 2.4 mM . . . . 25799 2 5 D2O [U-2H] . . . . . solvent 5 . . % . . . . 25799 2 6 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 25799 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 25799 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Siglec-8 '[U-100% 13C; U-100% 15N]' . . 1 $Siglec-8 . protein . 0.3 1.2 mM . . . . 25799 3 2 'potassium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 25799 3 3 'sodium chloride' 'natural abundance' . . . . . salt 40 . . mM . . . . 25799 3 4 'SUGAR (5-MER)' 'natural abundance' . . 2 $SUGAR_(5-MER) . . . 0.7 2.4 mM . . . . 25799 3 5 D2O [U-2H] . . . . . solvent 100 . . % . . . . 25799 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 25799 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Siglec-8 '[U-100% 15N]' . . 1 $Siglec-8 . protein . 0.3 1.2 mM . . . . 25799 4 2 'potassium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 25799 4 3 'sodium chloride' 'natural abundance' . . . . . salt 40 . . mM . . . . 25799 4 4 'SUGAR (5-MER)' 'natural abundance' . . 2 $SUGAR_(5-MER) . . . 0.7 2.4 mM . . . . 25799 4 5 D2O [U-2H] . . . . . solvent 100 . . % . . . . 25799 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions1 _Sample_condition_list.Entry_ID 25799 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.092 . M 25799 1 pH 7.4 . pH 25799 1 pressure 1 . atm 25799 1 temperature 293 . K 25799 1 stop_ save_ save_sample_conditions2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions2 _Sample_condition_list.Entry_ID 25799 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.092 . M 25799 2 pH 7.4 . pH 25799 2 pressure 1 . atm 25799 2 temperature 303 . K 25799 2 stop_ save_ save_sample_conditions1-2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions1-2 _Sample_condition_list.Entry_ID 25799 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.092 . M 25799 3 pH 7.4 . pH 25799 3 pressure 1 . atm 25799 3 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25799 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25799 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25799 1 'data analysis' 25799 1 processing 25799 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25799 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25799 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25799 2 'data analysis' 25799 2 stop_ save_ save_ATNOS-CANDID _Software.Sf_category software _Software.Sf_framecode ATNOS-CANDID _Software.Entry_ID 25799 _Software.ID 3 _Software.Name ATNOS/CANDID _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 25799 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 25799 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25799 _Software.ID 4 _Software.Name CYANA _Software.Version 3.0 _Software.Details 'simulated annealing and automated NOE assignment' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25799 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 25799 4 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 25799 _Software.ID 5 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25799 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'protein backbone torsion angle prediction from NMR chemical shifts' 25799 5 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 25799 _Software.ID 6 _Software.Name ProcheckNMR _Software.Version v.3.5.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 25799 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID validation 25799 6 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 25799 _Software.ID 7 _Software.Name AMBER _Software.Version 12 _Software.Details 'force-field ff12SB' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 25799 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25799 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25799 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25799 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25799 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 25799 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_5 _NMR_spectrometer.Entry_ID 25799 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25799 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 25799 1 2 spectrometer_2 Bruker Avance . 600 . . . 25799 1 3 spectrometer_3 Bruker Avance . 700 . . . 25799 1 4 spectrometer_4 Bruker Avance . 750 . . . 25799 1 5 spectrometer_5 Bruker Avance . 900 . . . 25799 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 25799 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions1-2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25799 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions1-2 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 25799 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions1-2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25799 1 4 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25799 1 5 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25799 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25799 1 7 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25799 1 8 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25799 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25799 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 25799 1 11 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 3 $sample_conditions1-2 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 25799 1 12 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 25799 1 13 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 25799 1 14 '2D 1H-1H TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 25799 1 15 '2D 13C F2-filtered NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions1-2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25799 1 16 '2D 13C F1-filtered TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 25799 1 17 '2D 13C F1-filtered TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25799 1 18 '2D 13C F1-filtered F2-filtered NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25799 1 19 '3D 13C F1-edited F3-filtered NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 2 $sample_conditions2 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25799 1 20 '2D 13C/15N F2-filtered NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25799 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25799 _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.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 0.00 na indirect 0.251449530 . . . . . 25799 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25799 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25799 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_Siglec8_bound_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Siglec8_bound_chemical_shifts _Assigned_chem_shift_list.Entry_ID 25799 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 1H-15N NOESY' 2 $sample_2 isotropic 25799 1 2 '3D 1H-13C NOESY aliphatic' 2 $sample_2 isotropic 25799 1 3 '3D 1H-13C NOESY aromatic' 2 $sample_2 isotropic 25799 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 3.93 0.02 . 1 . . . A 1 MET HA . 25799 1 2 . 1 1 1 1 MET HB2 H 1 2.112 0.02 . 2 . . . A 1 MET HB2 . 25799 1 3 . 1 1 1 1 MET HB3 H 1 2.063 0.02 . 2 . . . A 1 MET HB3 . 25799 1 4 . 1 1 1 1 MET HG2 H 1 2.615 0.02 . 1 . . . A 1 MET HG2 . 25799 1 5 . 1 1 1 1 MET HG3 H 1 2.615 0.02 . 1 . . . A 1 MET HG3 . 25799 1 6 . 1 1 1 1 MET HE1 H 1 2.121 0.02 . 1 . . . A 1 MET HE1 . 25799 1 7 . 1 1 1 1 MET HE2 H 1 2.121 0.02 . 1 . . . A 1 MET HE2 . 25799 1 8 . 1 1 1 1 MET HE3 H 1 2.121 0.02 . 1 . . . A 1 MET HE3 . 25799 1 9 . 1 1 1 1 MET CA C 13 55.509 0.4 . 1 . . . A 1 MET CA . 25799 1 10 . 1 1 1 1 MET CB C 13 34.13 0.4 . 1 . . . A 1 MET CB . 25799 1 11 . 1 1 1 1 MET CG C 13 31.367 0.4 . 1 . . . A 1 MET CG . 25799 1 12 . 1 1 1 1 MET CE C 13 16.917 0.4 . 1 . . . A 1 MET CE . 25799 1 13 . 1 1 2 2 GLU HA H 1 4.296 0.02 . 1 . . . A 2 GLU HA . 25799 1 14 . 1 1 2 2 GLU HB2 H 1 2.061 0.02 . 2 . . . A 2 GLU HB2 . 25799 1 15 . 1 1 2 2 GLU HB3 H 1 1.987 0.02 . 2 . . . A 2 GLU HB3 . 25799 1 16 . 1 1 2 2 GLU HG2 H 1 2.301 0.02 . 1 . . . A 2 GLU HG2 . 25799 1 17 . 1 1 2 2 GLU HG3 H 1 2.301 0.02 . 1 . . . A 2 GLU HG3 . 25799 1 18 . 1 1 2 2 GLU C C 13 176.889 0.4 . 1 . . . A 2 GLU C . 25799 1 19 . 1 1 2 2 GLU CA C 13 57.112 0.4 . 1 . . . A 2 GLU CA . 25799 1 20 . 1 1 2 2 GLU CB C 13 30.136 0.4 . 1 . . . A 2 GLU CB . 25799 1 21 . 1 1 2 2 GLU CG C 13 36.201 0.4 . 1 . . . A 2 GLU CG . 25799 1 22 . 1 1 3 3 GLY H H 1 8.655 0.02 . 1 . . . A 3 GLY H . 25799 1 23 . 1 1 3 3 GLY HA2 H 1 4.061 0.02 . 2 . . . A 3 GLY HA2 . 25799 1 24 . 1 1 3 3 GLY HA3 H 1 3.92 0.02 . 2 . . . A 3 GLY HA3 . 25799 1 25 . 1 1 3 3 GLY C C 13 174.002 0.4 . 1 . . . A 3 GLY C . 25799 1 26 . 1 1 3 3 GLY CA C 13 45.202 0.4 . 1 . . . A 3 GLY CA . 25799 1 27 . 1 1 3 3 GLY N N 15 111.225 0.4 . 1 . . . A 3 GLY N . 25799 1 28 . 1 1 4 4 ASP H H 1 8.22 0.02 . 1 . . . A 4 ASP H . 25799 1 29 . 1 1 4 4 ASP HA H 1 4.628 0.02 . 1 . . . A 4 ASP HA . 25799 1 30 . 1 1 4 4 ASP HB2 H 1 2.714 0.02 . 2 . . . A 4 ASP HB2 . 25799 1 31 . 1 1 4 4 ASP HB3 H 1 2.67 0.02 . 2 . . . A 4 ASP HB3 . 25799 1 32 . 1 1 4 4 ASP C C 13 176.379 0.4 . 1 . . . A 4 ASP C . 25799 1 33 . 1 1 4 4 ASP CA C 13 54.406 0.4 . 1 . . . A 4 ASP CA . 25799 1 34 . 1 1 4 4 ASP CB C 13 41.26 0.4 . 1 . . . A 4 ASP CB . 25799 1 35 . 1 1 4 4 ASP N N 15 120.457 0.4 . 1 . . . A 4 ASP N . 25799 1 36 . 1 1 5 5 ARG H H 1 8.366 0.02 . 1 . . . A 5 ARG H . 25799 1 37 . 1 1 5 5 ARG HA H 1 4.377 0.02 . 1 . . . A 5 ARG HA . 25799 1 38 . 1 1 5 5 ARG HB2 H 1 1.895 0.02 . 1 . . . A 5 ARG HB2 . 25799 1 39 . 1 1 5 5 ARG HB3 H 1 1.819 0.02 . 1 . . . A 5 ARG HB3 . 25799 1 40 . 1 1 5 5 ARG HG2 H 1 1.662 0.02 . 1 . . . A 5 ARG HG2 . 25799 1 41 . 1 1 5 5 ARG HG3 H 1 1.708 0.02 . 1 . . . A 5 ARG HG3 . 25799 1 42 . 1 1 5 5 ARG HD2 H 1 3.227 0.02 . 1 . . . A 5 ARG HD2 . 25799 1 43 . 1 1 5 5 ARG HD3 H 1 3.227 0.02 . 1 . . . A 5 ARG HD3 . 25799 1 44 . 1 1 5 5 ARG C C 13 176.391 0.4 . 1 . . . A 5 ARG C . 25799 1 45 . 1 1 5 5 ARG CA C 13 56.227 0.4 . 1 . . . A 5 ARG CA . 25799 1 46 . 1 1 5 5 ARG CB C 13 31.18 0.4 . 1 . . . A 5 ARG CB . 25799 1 47 . 1 1 5 5 ARG CG C 13 27.144 0.4 . 1 . . . A 5 ARG CG . 25799 1 48 . 1 1 5 5 ARG CD C 13 43.436 0.4 . 1 . . . A 5 ARG CD . 25799 1 49 . 1 1 5 5 ARG N N 15 121.437 0.4 . 1 . . . A 5 ARG N . 25799 1 50 . 1 1 6 6 GLN H H 1 8.788 0.02 . 1 . . . A 6 GLN H . 25799 1 51 . 1 1 6 6 GLN HA H 1 4.471 0.02 . 1 . . . A 6 GLN HA . 25799 1 52 . 1 1 6 6 GLN HB2 H 1 2.228 0.02 . 1 . . . A 6 GLN HB2 . 25799 1 53 . 1 1 6 6 GLN HB3 H 1 2.124 0.02 . 1 . . . A 6 GLN HB3 . 25799 1 54 . 1 1 6 6 GLN HG2 H 1 2.465 0.02 . 1 . . . A 6 GLN HG2 . 25799 1 55 . 1 1 6 6 GLN HG3 H 1 2.229 0.02 . 1 . . . A 6 GLN HG3 . 25799 1 56 . 1 1 6 6 GLN HE21 H 1 6.946 0.02 . 1 . . . A 6 GLN HE21 . 25799 1 57 . 1 1 6 6 GLN HE22 H 1 7.739 0.02 . 1 . . . A 6 GLN HE22 . 25799 1 58 . 1 1 6 6 GLN C C 13 176.08 0.4 . 1 . . . A 6 GLN C . 25799 1 59 . 1 1 6 6 GLN CA C 13 54.944 0.4 . 1 . . . A 6 GLN CA . 25799 1 60 . 1 1 6 6 GLN CB C 13 30.145 0.4 . 1 . . . A 6 GLN CB . 25799 1 61 . 1 1 6 6 GLN CG C 13 34.142 0.4 . 1 . . . A 6 GLN CG . 25799 1 62 . 1 1 6 6 GLN N N 15 122.713 0.4 . 1 . . . A 6 GLN N . 25799 1 63 . 1 1 6 6 GLN NE2 N 15 113.54 0.4 . 1 . . . A 6 GLN NE2 . 25799 1 64 . 1 1 7 7 TYR H H 1 8.761 0.02 . 1 . . . A 7 TYR H . 25799 1 65 . 1 1 7 7 TYR HA H 1 4.397 0.02 . 1 . . . A 7 TYR HA . 25799 1 66 . 1 1 7 7 TYR HB2 H 1 3.07 0.02 . 1 . . . A 7 TYR HB2 . 25799 1 67 . 1 1 7 7 TYR HB3 H 1 3.229 0.02 . 1 . . . A 7 TYR HB3 . 25799 1 68 . 1 1 7 7 TYR HD1 H 1 7.211 0.02 . 1 . . . A 7 TYR HD1 . 25799 1 69 . 1 1 7 7 TYR HD2 H 1 7.211 0.02 . 1 . . . A 7 TYR HD2 . 25799 1 70 . 1 1 7 7 TYR HE1 H 1 6.748 0.02 . 1 . . . A 7 TYR HE1 . 25799 1 71 . 1 1 7 7 TYR HE2 H 1 6.748 0.02 . 1 . . . A 7 TYR HE2 . 25799 1 72 . 1 1 7 7 TYR C C 13 177.316 0.4 . 1 . . . A 7 TYR C . 25799 1 73 . 1 1 7 7 TYR CA C 13 60.144 0.4 . 1 . . . A 7 TYR CA . 25799 1 74 . 1 1 7 7 TYR CB C 13 38.334 0.4 . 1 . . . A 7 TYR CB . 25799 1 75 . 1 1 7 7 TYR CD2 C 13 133.251 0.4 . 1 . . . A 7 TYR CD2 . 25799 1 76 . 1 1 7 7 TYR CE2 C 13 118.355 0.4 . 1 . . . A 7 TYR CE2 . 25799 1 77 . 1 1 7 7 TYR N N 15 124.9 0.4 . 1 . . . A 7 TYR N . 25799 1 78 . 1 1 8 8 GLY H H 1 8.872 0.02 . 1 . . . A 8 GLY H . 25799 1 79 . 1 1 8 8 GLY HA2 H 1 2.98 0.02 . 1 . . . A 8 GLY HA2 . 25799 1 80 . 1 1 8 8 GLY HA3 H 1 3.867 0.02 . 1 . . . A 8 GLY HA3 . 25799 1 81 . 1 1 8 8 GLY C C 13 174.483 0.4 . 1 . . . A 8 GLY C . 25799 1 82 . 1 1 8 8 GLY CA C 13 45.845 0.4 . 1 . . . A 8 GLY CA . 25799 1 83 . 1 1 8 8 GLY N N 15 116.38 0.4 . 1 . . . A 8 GLY N . 25799 1 84 . 1 1 9 9 ASP H H 1 7.938 0.02 . 1 . . . A 9 ASP H . 25799 1 85 . 1 1 9 9 ASP HA H 1 4.399 0.02 . 1 . . . A 9 ASP HA . 25799 1 86 . 1 1 9 9 ASP HB2 H 1 2.825 0.02 . 1 . . . A 9 ASP HB2 . 25799 1 87 . 1 1 9 9 ASP HB3 H 1 2.619 0.02 . 1 . . . A 9 ASP HB3 . 25799 1 88 . 1 1 9 9 ASP C C 13 177.317 0.4 . 1 . . . A 9 ASP C . 25799 1 89 . 1 1 9 9 ASP CA C 13 56.391 0.4 . 1 . . . A 9 ASP CA . 25799 1 90 . 1 1 9 9 ASP CB C 13 40.915 0.4 . 1 . . . A 9 ASP CB . 25799 1 91 . 1 1 9 9 ASP N N 15 122.704 0.4 . 1 . . . A 9 ASP N . 25799 1 92 . 1 1 10 10 GLY H H 1 8.752 0.02 . 1 . . . A 10 GLY H . 25799 1 93 . 1 1 10 10 GLY HA2 H 1 3.852 0.02 . 1 . . . A 10 GLY HA2 . 25799 1 94 . 1 1 10 10 GLY HA3 H 1 3.458 0.02 . 1 . . . A 10 GLY HA3 . 25799 1 95 . 1 1 10 10 GLY C C 13 174.06 0.4 . 1 . . . A 10 GLY C . 25799 1 96 . 1 1 10 10 GLY CA C 13 44.935 0.4 . 1 . . . A 10 GLY CA . 25799 1 97 . 1 1 10 10 GLY N N 15 110.936 0.4 . 1 . . . A 10 GLY N . 25799 1 98 . 1 1 11 11 TYR H H 1 7.792 0.02 . 1 . . . A 11 TYR H . 25799 1 99 . 1 1 11 11 TYR HA H 1 5.073 0.02 . 1 . . . A 11 TYR HA . 25799 1 100 . 1 1 11 11 TYR HB2 H 1 2.486 0.02 . 1 . . . A 11 TYR HB2 . 25799 1 101 . 1 1 11 11 TYR HB3 H 1 2.486 0.02 . 1 . . . A 11 TYR HB3 . 25799 1 102 . 1 1 11 11 TYR HD1 H 1 5.895 0.02 . 1 . . . A 11 TYR HD1 . 25799 1 103 . 1 1 11 11 TYR HD2 H 1 5.895 0.02 . 1 . . . A 11 TYR HD2 . 25799 1 104 . 1 1 11 11 TYR HE1 H 1 6.244 0.02 . 1 . . . A 11 TYR HE1 . 25799 1 105 . 1 1 11 11 TYR HE2 H 1 6.244 0.02 . 1 . . . A 11 TYR HE2 . 25799 1 106 . 1 1 11 11 TYR C C 13 176.129 0.4 . 1 . . . A 11 TYR C . 25799 1 107 . 1 1 11 11 TYR CA C 13 57.714 0.4 . 1 . . . A 11 TYR CA . 25799 1 108 . 1 1 11 11 TYR CB C 13 36.422 0.4 . 1 . . . A 11 TYR CB . 25799 1 109 . 1 1 11 11 TYR CD2 C 13 132.165 0.4 . 1 . . . A 11 TYR CD2 . 25799 1 110 . 1 1 11 11 TYR CE2 C 13 117.479 0.4 . 1 . . . A 11 TYR CE2 . 25799 1 111 . 1 1 11 11 TYR N N 15 120.466 0.4 . 1 . . . A 11 TYR N . 25799 1 112 . 1 1 12 12 LEU H H 1 7.956 0.02 . 1 . . . A 12 LEU H . 25799 1 113 . 1 1 12 12 LEU HA H 1 5.213 0.02 . 1 . . . A 12 LEU HA . 25799 1 114 . 1 1 12 12 LEU HB2 H 1 1.574 0.02 . 1 . . . A 12 LEU HB2 . 25799 1 115 . 1 1 12 12 LEU HB3 H 1 1.728 0.02 . 1 . . . A 12 LEU HB3 . 25799 1 116 . 1 1 12 12 LEU HG H 1 1.489 0.02 . 1 . . . A 12 LEU HG . 25799 1 117 . 1 1 12 12 LEU HD11 H 1 0.907 0.02 . 1 . . . A 12 LEU HD11 . 25799 1 118 . 1 1 12 12 LEU HD12 H 1 0.907 0.02 . 1 . . . A 12 LEU HD12 . 25799 1 119 . 1 1 12 12 LEU HD13 H 1 0.907 0.02 . 1 . . . A 12 LEU HD13 . 25799 1 120 . 1 1 12 12 LEU HD21 H 1 0.976 0.02 . 1 . . . A 12 LEU HD21 . 25799 1 121 . 1 1 12 12 LEU HD22 H 1 0.976 0.02 . 1 . . . A 12 LEU HD22 . 25799 1 122 . 1 1 12 12 LEU HD23 H 1 0.976 0.02 . 1 . . . A 12 LEU HD23 . 25799 1 123 . 1 1 12 12 LEU C C 13 174.444 0.4 . 1 . . . A 12 LEU C . 25799 1 124 . 1 1 12 12 LEU CA C 13 54.141 0.4 . 1 . . . A 12 LEU CA . 25799 1 125 . 1 1 12 12 LEU CB C 13 45.461 0.4 . 1 . . . A 12 LEU CB . 25799 1 126 . 1 1 12 12 LEU CG C 13 27.486 0.4 . 1 . . . A 12 LEU CG . 25799 1 127 . 1 1 12 12 LEU CD1 C 13 24.965 0.4 . 1 . . . A 12 LEU CD1 . 25799 1 128 . 1 1 12 12 LEU CD2 C 13 24.051 0.4 . 1 . . . A 12 LEU CD2 . 25799 1 129 . 1 1 12 12 LEU N N 15 127.834 0.4 . 1 . . . A 12 LEU N . 25799 1 130 . 1 1 13 13 LEU H H 1 8.357 0.02 . 1 . . . A 13 LEU H . 25799 1 131 . 1 1 13 13 LEU HB2 H 1 1.192 0.02 . 1 . . . A 13 LEU HB2 . 25799 1 132 . 1 1 13 13 LEU HB3 H 1 1.73 0.02 . 1 . . . A 13 LEU HB3 . 25799 1 133 . 1 1 13 13 LEU HG H 1 1.385 0.02 . 1 . . . A 13 LEU HG . 25799 1 134 . 1 1 13 13 LEU HD11 H 1 0.403 0.02 . 1 . . . A 13 LEU HD11 . 25799 1 135 . 1 1 13 13 LEU HD12 H 1 0.403 0.02 . 1 . . . A 13 LEU HD12 . 25799 1 136 . 1 1 13 13 LEU HD13 H 1 0.403 0.02 . 1 . . . A 13 LEU HD13 . 25799 1 137 . 1 1 13 13 LEU HD21 H 1 0.883 0.02 . 1 . . . A 13 LEU HD21 . 25799 1 138 . 1 1 13 13 LEU HD22 H 1 0.883 0.02 . 1 . . . A 13 LEU HD22 . 25799 1 139 . 1 1 13 13 LEU HD23 H 1 0.883 0.02 . 1 . . . A 13 LEU HD23 . 25799 1 140 . 1 1 13 13 LEU C C 13 175.149 0.4 . 1 . . . A 13 LEU C . 25799 1 141 . 1 1 13 13 LEU CA C 13 55.227 0.4 . 1 . . . A 13 LEU CA . 25799 1 142 . 1 1 13 13 LEU CB C 13 45.754 0.4 . 1 . . . A 13 LEU CB . 25799 1 143 . 1 1 13 13 LEU CG C 13 27.356 0.4 . 1 . . . A 13 LEU CG . 25799 1 144 . 1 1 13 13 LEU CD1 C 13 27.297 0.4 . 1 . . . A 13 LEU CD1 . 25799 1 145 . 1 1 13 13 LEU CD2 C 13 27.542 0.4 . 1 . . . A 13 LEU CD2 . 25799 1 146 . 1 1 13 13 LEU N N 15 124.694 0.4 . 1 . . . A 13 LEU N . 25799 1 147 . 1 1 14 14 GLN H H 1 9.172 0.02 . 1 . . . A 14 GLN H . 25799 1 148 . 1 1 14 14 GLN HA H 1 4.713 0.02 . 1 . . . A 14 GLN HA . 25799 1 149 . 1 1 14 14 GLN HB2 H 1 1.997 0.02 . 1 . . . A 14 GLN HB2 . 25799 1 150 . 1 1 14 14 GLN HB3 H 1 1.997 0.02 . 1 . . . A 14 GLN HB3 . 25799 1 151 . 1 1 14 14 GLN HG2 H 1 2.278 0.02 . 1 . . . A 14 GLN HG2 . 25799 1 152 . 1 1 14 14 GLN HG3 H 1 2.206 0.02 . 1 . . . A 14 GLN HG3 . 25799 1 153 . 1 1 14 14 GLN HE21 H 1 7.462 0.02 . 1 . . . A 14 GLN HE21 . 25799 1 154 . 1 1 14 14 GLN HE22 H 1 6.823 0.02 . 1 . . . A 14 GLN HE22 . 25799 1 155 . 1 1 14 14 GLN C C 13 172.525 0.4 . 1 . . . A 14 GLN C . 25799 1 156 . 1 1 14 14 GLN CA C 13 54.891 0.4 . 1 . . . A 14 GLN CA . 25799 1 157 . 1 1 14 14 GLN CB C 13 29.595 0.4 . 1 . . . A 14 GLN CB . 25799 1 158 . 1 1 14 14 GLN CG C 13 33.155 0.4 . 1 . . . A 14 GLN CG . 25799 1 159 . 1 1 14 14 GLN N N 15 126.243 0.4 . 1 . . . A 14 GLN N . 25799 1 160 . 1 1 14 14 GLN NE2 N 15 111.588 0.4 . 1 . . . A 14 GLN NE2 . 25799 1 161 . 1 1 15 15 VAL H H 1 7.122 0.02 . 1 . . . A 15 VAL H . 25799 1 162 . 1 1 15 15 VAL HA H 1 4.521 0.02 . 1 . . . A 15 VAL HA . 25799 1 163 . 1 1 15 15 VAL HB H 1 2.205 0.02 . 1 . . . A 15 VAL HB . 25799 1 164 . 1 1 15 15 VAL HG11 H 1 0.613 0.02 . 1 . . . A 15 VAL HG11 . 25799 1 165 . 1 1 15 15 VAL HG12 H 1 0.613 0.02 . 1 . . . A 15 VAL HG12 . 25799 1 166 . 1 1 15 15 VAL HG13 H 1 0.613 0.02 . 1 . . . A 15 VAL HG13 . 25799 1 167 . 1 1 15 15 VAL HG21 H 1 1.211 0.02 . 1 . . . A 15 VAL HG21 . 25799 1 168 . 1 1 15 15 VAL HG22 H 1 1.211 0.02 . 1 . . . A 15 VAL HG22 . 25799 1 169 . 1 1 15 15 VAL HG23 H 1 1.211 0.02 . 1 . . . A 15 VAL HG23 . 25799 1 170 . 1 1 15 15 VAL C C 13 172.422 0.4 . 1 . . . A 15 VAL C . 25799 1 171 . 1 1 15 15 VAL CA C 13 59.819 0.4 . 1 . . . A 15 VAL CA . 25799 1 172 . 1 1 15 15 VAL CB C 13 34.86 0.4 . 1 . . . A 15 VAL CB . 25799 1 173 . 1 1 15 15 VAL CG1 C 13 18.431 0.4 . 1 . . . A 15 VAL CG1 . 25799 1 174 . 1 1 15 15 VAL CG2 C 13 21.772 0.4 . 1 . . . A 15 VAL CG2 . 25799 1 175 . 1 1 15 15 VAL N N 15 123.045 0.4 . 1 . . . A 15 VAL N . 25799 1 176 . 1 1 16 16 GLN H H 1 8.175 0.02 . 1 . . . A 16 GLN H . 25799 1 177 . 1 1 16 16 GLN HA H 1 4.304 0.02 . 1 . . . A 16 GLN HA . 25799 1 178 . 1 1 16 16 GLN HB2 H 1 2.167 0.02 . 1 . . . A 16 GLN HB2 . 25799 1 179 . 1 1 16 16 GLN HB3 H 1 1.934 0.02 . 1 . . . A 16 GLN HB3 . 25799 1 180 . 1 1 16 16 GLN HG2 H 1 2.247 0.02 . 1 . . . A 16 GLN HG2 . 25799 1 181 . 1 1 16 16 GLN HG3 H 1 2.247 0.02 . 1 . . . A 16 GLN HG3 . 25799 1 182 . 1 1 16 16 GLN HE21 H 1 7.899 0.02 . 1 . . . A 16 GLN HE21 . 25799 1 183 . 1 1 16 16 GLN HE22 H 1 7.127 0.02 . 1 . . . A 16 GLN HE22 . 25799 1 184 . 1 1 16 16 GLN C C 13 173.613 0.4 . 1 . . . A 16 GLN C . 25799 1 185 . 1 1 16 16 GLN CA C 13 56.081 0.4 . 1 . . . A 16 GLN CA . 25799 1 186 . 1 1 16 16 GLN CB C 13 29.361 0.4 . 1 . . . A 16 GLN CB . 25799 1 187 . 1 1 16 16 GLN CG C 13 33.822 0.4 . 1 . . . A 16 GLN CG . 25799 1 188 . 1 1 16 16 GLN N N 15 127.111 0.4 . 1 . . . A 16 GLN N . 25799 1 189 . 1 1 16 16 GLN NE2 N 15 112.612 0.4 . 1 . . . A 16 GLN NE2 . 25799 1 190 . 1 1 17 17 GLU H H 1 8.128 0.02 . 1 . . . A 17 GLU H . 25799 1 191 . 1 1 17 17 GLU HA H 1 4.737 0.02 . 1 . . . A 17 GLU HA . 25799 1 192 . 1 1 17 17 GLU HB2 H 1 2.064 0.02 . 1 . . . A 17 GLU HB2 . 25799 1 193 . 1 1 17 17 GLU HB3 H 1 2.316 0.02 . 1 . . . A 17 GLU HB3 . 25799 1 194 . 1 1 17 17 GLU HG2 H 1 2.543 0.02 . 1 . . . A 17 GLU HG2 . 25799 1 195 . 1 1 17 17 GLU HG3 H 1 2.543 0.02 . 1 . . . A 17 GLU HG3 . 25799 1 196 . 1 1 17 17 GLU C C 13 176.975 0.4 . 1 . . . A 17 GLU C . 25799 1 197 . 1 1 17 17 GLU CA C 13 58.53 0.4 . 1 . . . A 17 GLU CA . 25799 1 198 . 1 1 17 17 GLU CB C 13 31.495 0.4 . 1 . . . A 17 GLU CB . 25799 1 199 . 1 1 17 17 GLU CG C 13 38.772 0.4 . 1 . . . A 17 GLU CG . 25799 1 200 . 1 1 17 17 GLU N N 15 119.38 0.4 . 1 . . . A 17 GLU N . 25799 1 201 . 1 1 18 18 LEU H H 1 7.754 0.02 . 1 . . . A 18 LEU H . 25799 1 202 . 1 1 18 18 LEU HA H 1 5.365 0.02 . 1 . . . A 18 LEU HA . 25799 1 203 . 1 1 18 18 LEU HB2 H 1 1.645 0.02 . 1 . . . A 18 LEU HB2 . 25799 1 204 . 1 1 18 18 LEU HB3 H 1 1.573 0.02 . 1 . . . A 18 LEU HB3 . 25799 1 205 . 1 1 18 18 LEU HG H 1 1.482 0.02 . 1 . . . A 18 LEU HG . 25799 1 206 . 1 1 18 18 LEU HD11 H 1 0.838 0.02 . 1 . . . A 18 LEU HD11 . 25799 1 207 . 1 1 18 18 LEU HD12 H 1 0.838 0.02 . 1 . . . A 18 LEU HD12 . 25799 1 208 . 1 1 18 18 LEU HD13 H 1 0.838 0.02 . 1 . . . A 18 LEU HD13 . 25799 1 209 . 1 1 18 18 LEU HD21 H 1 0.838 0.02 . 1 . . . A 18 LEU HD21 . 25799 1 210 . 1 1 18 18 LEU HD22 H 1 0.838 0.02 . 1 . . . A 18 LEU HD22 . 25799 1 211 . 1 1 18 18 LEU HD23 H 1 0.838 0.02 . 1 . . . A 18 LEU HD23 . 25799 1 212 . 1 1 18 18 LEU C C 13 175.983 0.4 . 1 . . . A 18 LEU C . 25799 1 213 . 1 1 18 18 LEU CA C 13 54.252 0.4 . 1 . . . A 18 LEU CA . 25799 1 214 . 1 1 18 18 LEU CB C 13 44.373 0.4 . 1 . . . A 18 LEU CB . 25799 1 215 . 1 1 18 18 LEU CG C 13 27.641 0.4 . 1 . . . A 18 LEU CG . 25799 1 216 . 1 1 18 18 LEU CD1 C 13 24.503 0.4 . 1 . . . A 18 LEU CD1 . 25799 1 217 . 1 1 18 18 LEU CD2 C 13 25.133 0.4 . 1 . . . A 18 LEU CD2 . 25799 1 218 . 1 1 18 18 LEU N N 15 119.667 0.4 . 1 . . . A 18 LEU N . 25799 1 219 . 1 1 19 19 VAL H H 1 9.079 0.02 . 1 . . . A 19 VAL H . 25799 1 220 . 1 1 19 19 VAL HA H 1 4.463 0.02 . 1 . . . A 19 VAL HA . 25799 1 221 . 1 1 19 19 VAL HB H 1 1.85 0.02 . 1 . . . A 19 VAL HB . 25799 1 222 . 1 1 19 19 VAL HG11 H 1 0.771 0.02 . 1 . . . A 19 VAL HG11 . 25799 1 223 . 1 1 19 19 VAL HG12 H 1 0.771 0.02 . 1 . . . A 19 VAL HG12 . 25799 1 224 . 1 1 19 19 VAL HG13 H 1 0.771 0.02 . 1 . . . A 19 VAL HG13 . 25799 1 225 . 1 1 19 19 VAL HG21 H 1 0.841 0.02 . 1 . . . A 19 VAL HG21 . 25799 1 226 . 1 1 19 19 VAL HG22 H 1 0.841 0.02 . 1 . . . A 19 VAL HG22 . 25799 1 227 . 1 1 19 19 VAL HG23 H 1 0.841 0.02 . 1 . . . A 19 VAL HG23 . 25799 1 228 . 1 1 19 19 VAL C C 13 172.85 0.4 . 1 . . . A 19 VAL C . 25799 1 229 . 1 1 19 19 VAL CA C 13 60.678 0.4 . 1 . . . A 19 VAL CA . 25799 1 230 . 1 1 19 19 VAL CB C 13 35.304 0.4 . 1 . . . A 19 VAL CB . 25799 1 231 . 1 1 19 19 VAL CG1 C 13 21.309 0.4 . 1 . . . A 19 VAL CG1 . 25799 1 232 . 1 1 19 19 VAL CG2 C 13 22.164 0.4 . 1 . . . A 19 VAL CG2 . 25799 1 233 . 1 1 19 19 VAL N N 15 126.919 0.4 . 1 . . . A 19 VAL N . 25799 1 234 . 1 1 20 20 THR H H 1 8.389 0.02 . 1 . . . A 20 THR H . 25799 1 235 . 1 1 20 20 THR HA H 1 5.552 0.02 . 1 . . . A 20 THR HA . 25799 1 236 . 1 1 20 20 THR HB H 1 3.92 0.02 . 1 . . . A 20 THR HB . 25799 1 237 . 1 1 20 20 THR HG21 H 1 1.152 0.02 . 1 . . . A 20 THR HG21 . 25799 1 238 . 1 1 20 20 THR HG22 H 1 1.152 0.02 . 1 . . . A 20 THR HG22 . 25799 1 239 . 1 1 20 20 THR HG23 H 1 1.152 0.02 . 1 . . . A 20 THR HG23 . 25799 1 240 . 1 1 20 20 THR C C 13 172.959 0.4 . 1 . . . A 20 THR C . 25799 1 241 . 1 1 20 20 THR CA C 13 60.635 0.4 . 1 . . . A 20 THR CA . 25799 1 242 . 1 1 20 20 THR CB C 13 70.32 0.4 . 1 . . . A 20 THR CB . 25799 1 243 . 1 1 20 20 THR CG2 C 13 21.695 0.4 . 1 . . . A 20 THR CG2 . 25799 1 244 . 1 1 20 20 THR N N 15 121.925 0.4 . 1 . . . A 20 THR N . 25799 1 245 . 1 1 21 21 VAL H H 1 8.764 0.02 . 1 . . . A 21 VAL H . 25799 1 246 . 1 1 21 21 VAL HA H 1 4.502 0.02 . 1 . . . A 21 VAL HA . 25799 1 247 . 1 1 21 21 VAL HB H 1 1.661 0.02 . 1 . . . A 21 VAL HB . 25799 1 248 . 1 1 21 21 VAL HG11 H 1 0.558 0.02 . 1 . . . A 21 VAL HG11 . 25799 1 249 . 1 1 21 21 VAL HG12 H 1 0.558 0.02 . 1 . . . A 21 VAL HG12 . 25799 1 250 . 1 1 21 21 VAL HG13 H 1 0.558 0.02 . 1 . . . A 21 VAL HG13 . 25799 1 251 . 1 1 21 21 VAL HG21 H 1 0.77 0.02 . 1 . . . A 21 VAL HG21 . 25799 1 252 . 1 1 21 21 VAL HG22 H 1 0.77 0.02 . 1 . . . A 21 VAL HG22 . 25799 1 253 . 1 1 21 21 VAL HG23 H 1 0.77 0.02 . 1 . . . A 21 VAL HG23 . 25799 1 254 . 1 1 21 21 VAL C C 13 171.845 0.4 . 1 . . . A 21 VAL C . 25799 1 255 . 1 1 21 21 VAL CA C 13 58.724 0.4 . 1 . . . A 21 VAL CA . 25799 1 256 . 1 1 21 21 VAL CB C 13 35.021 0.4 . 1 . . . A 21 VAL CB . 25799 1 257 . 1 1 21 21 VAL CG1 C 13 18.747 0.4 . 1 . . . A 21 VAL CG1 . 25799 1 258 . 1 1 21 21 VAL CG2 C 13 21.331 0.4 . 1 . . . A 21 VAL CG2 . 25799 1 259 . 1 1 21 21 VAL N N 15 124.999 0.4 . 1 . . . A 21 VAL N . 25799 1 260 . 1 1 22 22 GLN H H 1 8.234 0.02 . 1 . . . A 22 GLN H . 25799 1 261 . 1 1 22 22 GLN HA H 1 4.577 0.02 . 1 . . . A 22 GLN HA . 25799 1 262 . 1 1 22 22 GLN HB2 H 1 1.868 0.02 . 1 . . . A 22 GLN HB2 . 25799 1 263 . 1 1 22 22 GLN HB3 H 1 1.868 0.02 . 1 . . . A 22 GLN HB3 . 25799 1 264 . 1 1 22 22 GLN HG2 H 1 2.232 0.02 . 1 . . . A 22 GLN HG2 . 25799 1 265 . 1 1 22 22 GLN HG3 H 1 2.486 0.02 . 1 . . . A 22 GLN HG3 . 25799 1 266 . 1 1 22 22 GLN HE21 H 1 7.505 0.02 . 1 . . . A 22 GLN HE21 . 25799 1 267 . 1 1 22 22 GLN HE22 H 1 6.897 0.02 . 1 . . . A 22 GLN HE22 . 25799 1 268 . 1 1 22 22 GLN C C 13 175.365 0.4 . 1 . . . A 22 GLN C . 25799 1 269 . 1 1 22 22 GLN CA C 13 55.317 0.4 . 1 . . . A 22 GLN CA . 25799 1 270 . 1 1 22 22 GLN CB C 13 30.076 0.4 . 1 . . . A 22 GLN CB . 25799 1 271 . 1 1 22 22 GLN CG C 13 34.135 0.4 . 1 . . . A 22 GLN CG . 25799 1 272 . 1 1 22 22 GLN N N 15 127.899 0.4 . 1 . . . A 22 GLN N . 25799 1 273 . 1 1 22 22 GLN NE2 N 15 112.424 0.4 . 1 . . . A 22 GLN NE2 . 25799 1 274 . 1 1 23 23 GLU H H 1 8.435 0.02 . 1 . . . A 23 GLU H . 25799 1 275 . 1 1 23 23 GLU HA H 1 3.5 0.02 . 1 . . . A 23 GLU HA . 25799 1 276 . 1 1 23 23 GLU HB2 H 1 1.838 0.02 . 1 . . . A 23 GLU HB2 . 25799 1 277 . 1 1 23 23 GLU HB3 H 1 1.968 0.02 . 1 . . . A 23 GLU HB3 . 25799 1 278 . 1 1 23 23 GLU HG2 H 1 2.299 0.02 . 1 . . . A 23 GLU HG2 . 25799 1 279 . 1 1 23 23 GLU HG3 H 1 2.205 0.02 . 1 . . . A 23 GLU HG3 . 25799 1 280 . 1 1 23 23 GLU C C 13 176.019 0.4 . 1 . . . A 23 GLU C . 25799 1 281 . 1 1 23 23 GLU CA C 13 58.231 0.4 . 1 . . . A 23 GLU CA . 25799 1 282 . 1 1 23 23 GLU CB C 13 30.209 0.4 . 1 . . . A 23 GLU CB . 25799 1 283 . 1 1 23 23 GLU CG C 13 36.14 0.4 . 1 . . . A 23 GLU CG . 25799 1 284 . 1 1 23 23 GLU N N 15 124.413 0.4 . 1 . . . A 23 GLU N . 25799 1 285 . 1 1 24 24 GLY H H 1 9.752 0.02 . 1 . . . A 24 GLY H . 25799 1 286 . 1 1 24 24 GLY HA2 H 1 4.341 0.02 . 1 . . . A 24 GLY HA2 . 25799 1 287 . 1 1 24 24 GLY HA3 H 1 3.846 0.02 . 1 . . . A 24 GLY HA3 . 25799 1 288 . 1 1 24 24 GLY C C 13 174.892 0.4 . 1 . . . A 24 GLY C . 25799 1 289 . 1 1 24 24 GLY CA C 13 44.793 0.4 . 1 . . . A 24 GLY CA . 25799 1 290 . 1 1 24 24 GLY N N 15 113.997 0.4 . 1 . . . A 24 GLY N . 25799 1 291 . 1 1 25 25 LEU H H 1 8.387 0.02 . 1 . . . A 25 LEU H . 25799 1 292 . 1 1 25 25 LEU HA H 1 4.761 0.02 . 1 . . . A 25 LEU HA . 25799 1 293 . 1 1 25 25 LEU HB2 H 1 1.777 0.02 . 1 . . . A 25 LEU HB2 . 25799 1 294 . 1 1 25 25 LEU HB3 H 1 2.008 0.02 . 1 . . . A 25 LEU HB3 . 25799 1 295 . 1 1 25 25 LEU HG H 1 1.546 0.02 . 1 . . . A 25 LEU HG . 25799 1 296 . 1 1 25 25 LEU HD11 H 1 0.939 0.02 . 1 . . . A 25 LEU HD11 . 25799 1 297 . 1 1 25 25 LEU HD12 H 1 0.939 0.02 . 1 . . . A 25 LEU HD12 . 25799 1 298 . 1 1 25 25 LEU HD13 H 1 0.939 0.02 . 1 . . . A 25 LEU HD13 . 25799 1 299 . 1 1 25 25 LEU HD21 H 1 0.866 0.02 . 1 . . . A 25 LEU HD21 . 25799 1 300 . 1 1 25 25 LEU HD22 H 1 0.866 0.02 . 1 . . . A 25 LEU HD22 . 25799 1 301 . 1 1 25 25 LEU HD23 H 1 0.866 0.02 . 1 . . . A 25 LEU HD23 . 25799 1 302 . 1 1 25 25 LEU C C 13 174.524 0.4 . 1 . . . A 25 LEU C . 25799 1 303 . 1 1 25 25 LEU CA C 13 53.997 0.4 . 1 . . . A 25 LEU CA . 25799 1 304 . 1 1 25 25 LEU CB C 13 40.96 0.4 . 1 . . . A 25 LEU CB . 25799 1 305 . 1 1 25 25 LEU CG C 13 27.418 0.4 . 1 . . . A 25 LEU CG . 25799 1 306 . 1 1 25 25 LEU CD1 C 13 25.789 0.4 . 1 . . . A 25 LEU CD1 . 25799 1 307 . 1 1 25 25 LEU CD2 C 13 22.483 0.4 . 1 . . . A 25 LEU CD2 . 25799 1 308 . 1 1 25 25 LEU N N 15 123.112 0.4 . 1 . . . A 25 LEU N . 25799 1 309 . 1 1 26 26 SER H H 1 7.608 0.02 . 1 . . . A 26 SER H . 25799 1 310 . 1 1 26 26 SER HA H 1 5.582 0.02 . 1 . . . A 26 SER HA . 25799 1 311 . 1 1 26 26 SER HB2 H 1 3.847 0.02 . 1 . . . A 26 SER HB2 . 25799 1 312 . 1 1 26 26 SER HB3 H 1 3.773 0.02 . 1 . . . A 26 SER HB3 . 25799 1 313 . 1 1 26 26 SER C C 13 173.637 0.4 . 1 . . . A 26 SER C . 25799 1 314 . 1 1 26 26 SER CA C 13 56.289 0.4 . 1 . . . A 26 SER CA . 25799 1 315 . 1 1 26 26 SER CB C 13 66.558 0.4 . 1 . . . A 26 SER CB . 25799 1 316 . 1 1 26 26 SER N N 15 110.05 0.4 . 1 . . . A 26 SER N . 25799 1 317 . 1 1 27 27 VAL H H 1 9.037 0.02 . 1 . . . A 27 VAL H . 25799 1 318 . 1 1 27 27 VAL HA H 1 4.529 0.02 . 1 . . . A 27 VAL HA . 25799 1 319 . 1 1 27 27 VAL HB H 1 1.887 0.02 . 1 . . . A 27 VAL HB . 25799 1 320 . 1 1 27 27 VAL HG11 H 1 0.579 0.02 . 1 . . . A 27 VAL HG11 . 25799 1 321 . 1 1 27 27 VAL HG12 H 1 0.579 0.02 . 1 . . . A 27 VAL HG12 . 25799 1 322 . 1 1 27 27 VAL HG13 H 1 0.579 0.02 . 1 . . . A 27 VAL HG13 . 25799 1 323 . 1 1 27 27 VAL HG21 H 1 0.869 0.02 . 1 . . . A 27 VAL HG21 . 25799 1 324 . 1 1 27 27 VAL HG22 H 1 0.869 0.02 . 1 . . . A 27 VAL HG22 . 25799 1 325 . 1 1 27 27 VAL HG23 H 1 0.869 0.02 . 1 . . . A 27 VAL HG23 . 25799 1 326 . 1 1 27 27 VAL C C 13 171.026 0.4 . 1 . . . A 27 VAL C . 25799 1 327 . 1 1 27 27 VAL CA C 13 60.519 0.4 . 1 . . . A 27 VAL CA . 25799 1 328 . 1 1 27 27 VAL CB C 13 35.323 0.4 . 1 . . . A 27 VAL CB . 25799 1 329 . 1 1 27 27 VAL CG1 C 13 19.179 0.4 . 1 . . . A 27 VAL CG1 . 25799 1 330 . 1 1 27 27 VAL CG2 C 13 21.515 0.4 . 1 . . . A 27 VAL CG2 . 25799 1 331 . 1 1 27 27 VAL N N 15 119.904 0.4 . 1 . . . A 27 VAL N . 25799 1 332 . 1 1 28 28 HIS H H 1 8.335 0.02 . 1 . . . A 28 HIS H . 25799 1 333 . 1 1 28 28 HIS HA H 1 4.906 0.02 . 1 . . . A 28 HIS HA . 25799 1 334 . 1 1 28 28 HIS HB2 H 1 2.898 0.02 . 1 . . . A 28 HIS HB2 . 25799 1 335 . 1 1 28 28 HIS HB3 H 1 2.898 0.02 . 1 . . . A 28 HIS HB3 . 25799 1 336 . 1 1 28 28 HIS HD2 H 1 6.721 0.02 . 1 . . . A 28 HIS HD2 . 25799 1 337 . 1 1 28 28 HIS HE1 H 1 7.54 0.02 . 1 . . . A 28 HIS HE1 . 25799 1 338 . 1 1 28 28 HIS C C 13 174.135 0.4 . 1 . . . A 28 HIS C . 25799 1 339 . 1 1 28 28 HIS CA C 13 55.316 0.4 . 1 . . . A 28 HIS CA . 25799 1 340 . 1 1 28 28 HIS CB C 13 32.864 0.4 . 1 . . . A 28 HIS CB . 25799 1 341 . 1 1 28 28 HIS CD2 C 13 118.735 0.4 . 1 . . . A 28 HIS CD2 . 25799 1 342 . 1 1 28 28 HIS CE1 C 13 138.243 0.4 . 1 . . . A 28 HIS CE1 . 25799 1 343 . 1 1 28 28 HIS N N 15 127.076 0.4 . 1 . . . A 28 HIS N . 25799 1 344 . 1 1 29 29 VAL H H 1 8.844 0.02 . 1 . . . A 29 VAL H . 25799 1 345 . 1 1 29 29 VAL HA H 1 4.213 0.02 . 1 . . . A 29 VAL HA . 25799 1 346 . 1 1 29 29 VAL HB H 1 2.007 0.02 . 1 . . . A 29 VAL HB . 25799 1 347 . 1 1 29 29 VAL HG11 H 1 0.715 0.02 . 1 . . . A 29 VAL HG11 . 25799 1 348 . 1 1 29 29 VAL HG12 H 1 0.715 0.02 . 1 . . . A 29 VAL HG12 . 25799 1 349 . 1 1 29 29 VAL HG13 H 1 0.715 0.02 . 1 . . . A 29 VAL HG13 . 25799 1 350 . 1 1 29 29 VAL HG21 H 1 0.573 0.02 . 1 . . . A 29 VAL HG21 . 25799 1 351 . 1 1 29 29 VAL HG22 H 1 0.573 0.02 . 1 . . . A 29 VAL HG22 . 25799 1 352 . 1 1 29 29 VAL HG23 H 1 0.573 0.02 . 1 . . . A 29 VAL HG23 . 25799 1 353 . 1 1 29 29 VAL C C 13 172.58 0.4 . 1 . . . A 29 VAL C . 25799 1 354 . 1 1 29 29 VAL CA C 13 59.263 0.4 . 1 . . . A 29 VAL CA . 25799 1 355 . 1 1 29 29 VAL CB C 13 32.96 0.4 . 1 . . . A 29 VAL CB . 25799 1 356 . 1 1 29 29 VAL CG1 C 13 21.814 0.4 . 1 . . . A 29 VAL CG1 . 25799 1 357 . 1 1 29 29 VAL CG2 C 13 20.225 0.4 . 1 . . . A 29 VAL CG2 . 25799 1 358 . 1 1 29 29 VAL N N 15 127.879 0.4 . 1 . . . A 29 VAL N . 25799 1 359 . 1 1 30 30 PRO HA H 1 4.457 0.02 . 1 . . . A 30 PRO HA . 25799 1 360 . 1 1 30 30 PRO HB2 H 1 2.317 0.02 . 1 . . . A 30 PRO HB2 . 25799 1 361 . 1 1 30 30 PRO HB3 H 1 1.885 0.02 . 1 . . . A 30 PRO HB3 . 25799 1 362 . 1 1 30 30 PRO HG2 H 1 1.958 0.02 . 1 . . . A 30 PRO HG2 . 25799 1 363 . 1 1 30 30 PRO HG3 H 1 2.152 0.02 . 1 . . . A 30 PRO HG3 . 25799 1 364 . 1 1 30 30 PRO HD2 H 1 3.827 0.02 . 1 . . . A 30 PRO HD2 . 25799 1 365 . 1 1 30 30 PRO HD3 H 1 3.718 0.02 . 1 . . . A 30 PRO HD3 . 25799 1 366 . 1 1 30 30 PRO C C 13 176.945 0.4 . 1 . . . A 30 PRO C . 25799 1 367 . 1 1 30 30 PRO CA C 13 62.233 0.4 . 1 . . . A 30 PRO CA . 25799 1 368 . 1 1 30 30 PRO CB C 13 32.369 0.4 . 1 . . . A 30 PRO CB . 25799 1 369 . 1 1 30 30 PRO CG C 13 27.646 0.4 . 1 . . . A 30 PRO CG . 25799 1 370 . 1 1 30 30 PRO CD C 13 51.08 0.4 . 1 . . . A 30 PRO CD . 25799 1 371 . 1 1 31 31 CYS H H 1 8.33 0.02 . 1 . . . A 31 CYS H . 25799 1 372 . 1 1 31 31 CYS HA H 1 5.451 0.02 . 1 . . . A 31 CYS HA . 25799 1 373 . 1 1 31 31 CYS HB2 H 1 2.422 0.02 . 1 . . . A 31 CYS HB2 . 25799 1 374 . 1 1 31 31 CYS HB3 H 1 2.916 0.02 . 1 . . . A 31 CYS HB3 . 25799 1 375 . 1 1 31 31 CYS C C 13 174.111 0.4 . 1 . . . A 31 CYS C . 25799 1 376 . 1 1 31 31 CYS CA C 13 55.566 0.4 . 1 . . . A 31 CYS CA . 25799 1 377 . 1 1 31 31 CYS CB C 13 40.524 0.4 . 1 . . . A 31 CYS CB . 25799 1 378 . 1 1 31 31 CYS N N 15 124.745 0.4 . 1 . . . A 31 CYS N . 25799 1 379 . 1 1 32 32 SER H H 1 9.241 0.02 . 1 . . . A 32 SER H . 25799 1 380 . 1 1 32 32 SER HA H 1 5.425 0.02 . 1 . . . A 32 SER HA . 25799 1 381 . 1 1 32 32 SER HB2 H 1 3.943 0.02 . 2 . . . A 32 SER HB2 . 25799 1 382 . 1 1 32 32 SER HB3 H 1 3.89 0.02 . 2 . . . A 32 SER HB3 . 25799 1 383 . 1 1 32 32 SER C C 13 171.626 0.4 . 1 . . . A 32 SER C . 25799 1 384 . 1 1 32 32 SER CA C 13 58.2 0.4 . 1 . . . A 32 SER CA . 25799 1 385 . 1 1 32 32 SER CB C 13 66.286 0.4 . 1 . . . A 32 SER CB . 25799 1 386 . 1 1 32 32 SER N N 15 126.177 0.4 . 1 . . . A 32 SER N . 25799 1 387 . 1 1 33 33 PHE H H 1 7.733 0.02 . 1 . . . A 33 PHE H . 25799 1 388 . 1 1 33 33 PHE HA H 1 5.618 0.02 . 1 . . . A 33 PHE HA . 25799 1 389 . 1 1 33 33 PHE HB2 H 1 3.188 0.02 . 1 . . . A 33 PHE HB2 . 25799 1 390 . 1 1 33 33 PHE HB3 H 1 2.867 0.02 . 1 . . . A 33 PHE HB3 . 25799 1 391 . 1 1 33 33 PHE HD1 H 1 6.979 0.02 . 1 . . . A 33 PHE HD1 . 25799 1 392 . 1 1 33 33 PHE HD2 H 1 6.979 0.02 . 1 . . . A 33 PHE HD2 . 25799 1 393 . 1 1 33 33 PHE HE1 H 1 7.072 0.02 . 1 . . . A 33 PHE HE1 . 25799 1 394 . 1 1 33 33 PHE HE2 H 1 7.072 0.02 . 1 . . . A 33 PHE HE2 . 25799 1 395 . 1 1 33 33 PHE HZ H 1 7.396 0.02 . 1 . . . A 33 PHE HZ . 25799 1 396 . 1 1 33 33 PHE C C 13 173.536 0.4 . 1 . . . A 33 PHE C . 25799 1 397 . 1 1 33 33 PHE CA C 13 55.656 0.4 . 1 . . . A 33 PHE CA . 25799 1 398 . 1 1 33 33 PHE CB C 13 41.06 0.4 . 1 . . . A 33 PHE CB . 25799 1 399 . 1 1 33 33 PHE CD2 C 13 132.781 0.4 . 1 . . . A 33 PHE CD2 . 25799 1 400 . 1 1 33 33 PHE CE2 C 13 131.46 0.4 . 1 . . . A 33 PHE CE2 . 25799 1 401 . 1 1 33 33 PHE CZ C 13 129.471 0.4 . 1 . . . A 33 PHE CZ . 25799 1 402 . 1 1 33 33 PHE N N 15 117.083 0.4 . 1 . . . A 33 PHE N . 25799 1 403 . 1 1 34 34 SER H H 1 9.547 0.02 . 1 . . . A 34 SER H . 25799 1 404 . 1 1 34 34 SER HA H 1 4.729 0.02 . 1 . . . A 34 SER HA . 25799 1 405 . 1 1 34 34 SER HB2 H 1 3.763 0.02 . 1 . . . A 34 SER HB2 . 25799 1 406 . 1 1 34 34 SER HB3 H 1 3.763 0.02 . 1 . . . A 34 SER HB3 . 25799 1 407 . 1 1 34 34 SER C C 13 173.046 0.4 . 1 . . . A 34 SER C . 25799 1 408 . 1 1 34 34 SER CA C 13 57.602 0.4 . 1 . . . A 34 SER CA . 25799 1 409 . 1 1 34 34 SER CB C 13 66.19 0.4 . 1 . . . A 34 SER CB . 25799 1 410 . 1 1 34 34 SER N N 15 113.731 0.4 . 1 . . . A 34 SER N . 25799 1 411 . 1 1 35 35 TYR H H 1 7.926 0.02 . 1 . . . A 35 TYR H . 25799 1 412 . 1 1 35 35 TYR HA H 1 4.746 0.02 . 1 . . . A 35 TYR HA . 25799 1 413 . 1 1 35 35 TYR HB2 H 1 3.207 0.02 . 1 . . . A 35 TYR HB2 . 25799 1 414 . 1 1 35 35 TYR HB3 H 1 2.8 0.02 . 1 . . . A 35 TYR HB3 . 25799 1 415 . 1 1 35 35 TYR HD1 H 1 7.107 0.02 . 1 . . . A 35 TYR HD1 . 25799 1 416 . 1 1 35 35 TYR HD2 H 1 7.107 0.02 . 1 . . . A 35 TYR HD2 . 25799 1 417 . 1 1 35 35 TYR HE1 H 1 6.088 0.02 . 1 . . . A 35 TYR HE1 . 25799 1 418 . 1 1 35 35 TYR HE2 H 1 6.088 0.02 . 1 . . . A 35 TYR HE2 . 25799 1 419 . 1 1 35 35 TYR C C 13 171.863 0.4 . 1 . . . A 35 TYR C . 25799 1 420 . 1 1 35 35 TYR CA C 13 54.687 0.4 . 1 . . . A 35 TYR CA . 25799 1 421 . 1 1 35 35 TYR CB C 13 36.986 0.4 . 1 . . . A 35 TYR CB . 25799 1 422 . 1 1 35 35 TYR CD1 C 13 135.097 0.4 . 1 . . . A 35 TYR CD1 . 25799 1 423 . 1 1 35 35 TYR CE1 C 13 116.837 0.4 . 1 . . . A 35 TYR CE1 . 25799 1 424 . 1 1 35 35 TYR N N 15 121.048 0.4 . 1 . . . A 35 TYR N . 25799 1 425 . 1 1 36 36 PRO HA H 1 4.53 0.02 . 1 . . . A 36 PRO HA . 25799 1 426 . 1 1 36 36 PRO HB2 H 1 1.881 0.02 . 1 . . . A 36 PRO HB2 . 25799 1 427 . 1 1 36 36 PRO HB3 H 1 2.11 0.02 . 1 . . . A 36 PRO HB3 . 25799 1 428 . 1 1 36 36 PRO HG2 H 1 1.603 0.02 . 1 . . . A 36 PRO HG2 . 25799 1 429 . 1 1 36 36 PRO HG3 H 1 1.525 0.02 . 1 . . . A 36 PRO HG3 . 25799 1 430 . 1 1 36 36 PRO HD2 H 1 2.541 0.02 . 1 . . . A 36 PRO HD2 . 25799 1 431 . 1 1 36 36 PRO HD3 H 1 1.894 0.02 . 1 . . . A 36 PRO HD3 . 25799 1 432 . 1 1 36 36 PRO C C 13 175.996 0.4 . 1 . . . A 36 PRO C . 25799 1 433 . 1 1 36 36 PRO CA C 13 61.986 0.4 . 1 . . . A 36 PRO CA . 25799 1 434 . 1 1 36 36 PRO CB C 13 32.727 0.4 . 1 . . . A 36 PRO CB . 25799 1 435 . 1 1 36 36 PRO CG C 13 27.358 0.4 . 1 . . . A 36 PRO CG . 25799 1 436 . 1 1 36 36 PRO CD C 13 48.886 0.4 . 1 . . . A 36 PRO CD . 25799 1 437 . 1 1 37 37 GLN H H 1 8.435 0.02 . 1 . . . A 37 GLN H . 25799 1 438 . 1 1 37 37 GLN HA H 1 4.181 0.02 . 1 . . . A 37 GLN HA . 25799 1 439 . 1 1 37 37 GLN HB2 H 1 1.695 0.02 . 1 . . . A 37 GLN HB2 . 25799 1 440 . 1 1 37 37 GLN HB3 H 1 1.908 0.02 . 1 . . . A 37 GLN HB3 . 25799 1 441 . 1 1 37 37 GLN HG2 H 1 2.026 0.02 . 1 . . . A 37 GLN HG2 . 25799 1 442 . 1 1 37 37 GLN HG3 H 1 1.643 0.02 . 1 . . . A 37 GLN HG3 . 25799 1 443 . 1 1 37 37 GLN HE21 H 1 7.033 0.02 . 1 . . . A 37 GLN HE21 . 25799 1 444 . 1 1 37 37 GLN HE22 H 1 6.413 0.02 . 1 . . . A 37 GLN HE22 . 25799 1 445 . 1 1 37 37 GLN C C 13 174.506 0.4 . 1 . . . A 37 GLN C . 25799 1 446 . 1 1 37 37 GLN CA C 13 55.718 0.4 . 1 . . . A 37 GLN CA . 25799 1 447 . 1 1 37 37 GLN CB C 13 28.161 0.4 . 1 . . . A 37 GLN CB . 25799 1 448 . 1 1 37 37 GLN CG C 13 33.635 0.4 . 1 . . . A 37 GLN CG . 25799 1 449 . 1 1 37 37 GLN N N 15 118.185 0.4 . 1 . . . A 37 GLN N . 25799 1 450 . 1 1 37 37 GLN NE2 N 15 112.051 0.4 . 1 . . . A 37 GLN NE2 . 25799 1 451 . 1 1 38 38 ASP H H 1 7.041 0.02 . 1 . . . A 38 ASP H . 25799 1 452 . 1 1 38 38 ASP HA H 1 4.512 0.02 . 1 . . . A 38 ASP HA . 25799 1 453 . 1 1 38 38 ASP HB2 H 1 2.617 0.02 . 1 . . . A 38 ASP HB2 . 25799 1 454 . 1 1 38 38 ASP HB3 H 1 2.485 0.02 . 1 . . . A 38 ASP HB3 . 25799 1 455 . 1 1 38 38 ASP C C 13 175.918 0.4 . 1 . . . A 38 ASP C . 25799 1 456 . 1 1 38 38 ASP CA C 13 54.284 0.4 . 1 . . . A 38 ASP CA . 25799 1 457 . 1 1 38 38 ASP CB C 13 41.944 0.4 . 1 . . . A 38 ASP CB . 25799 1 458 . 1 1 38 38 ASP N N 15 120.379 0.4 . 1 . . . A 38 ASP N . 25799 1 459 . 1 1 39 39 GLY H H 1 8.561 0.02 . 1 . . . A 39 GLY H . 25799 1 460 . 1 1 39 39 GLY HA2 H 1 4.281 0.02 . 1 . . . A 39 GLY HA2 . 25799 1 461 . 1 1 39 39 GLY HA3 H 1 3.723 0.02 . 1 . . . A 39 GLY HA3 . 25799 1 462 . 1 1 39 39 GLY C C 13 172.796 0.4 . 1 . . . A 39 GLY C . 25799 1 463 . 1 1 39 39 GLY CA C 13 45.939 0.4 . 1 . . . A 39 GLY CA . 25799 1 464 . 1 1 39 39 GLY N N 15 109.366 0.4 . 1 . . . A 39 GLY N . 25799 1 465 . 1 1 40 40 TRP H H 1 7.134 0.02 . 1 . . . A 40 TRP H . 25799 1 466 . 1 1 40 40 TRP HA H 1 5.268 0.02 . 1 . . . A 40 TRP HA . 25799 1 467 . 1 1 40 40 TRP HB2 H 1 3.486 0.02 . 1 . . . A 40 TRP HB2 . 25799 1 468 . 1 1 40 40 TRP HB3 H 1 3.486 0.02 . 1 . . . A 40 TRP HB3 . 25799 1 469 . 1 1 40 40 TRP HD1 H 1 7.288 0.02 . 1 . . . A 40 TRP HD1 . 25799 1 470 . 1 1 40 40 TRP HE1 H 1 10.53 0.02 . 1 . . . A 40 TRP HE1 . 25799 1 471 . 1 1 40 40 TRP HE3 H 1 7.413 0.02 . 1 . . . A 40 TRP HE3 . 25799 1 472 . 1 1 40 40 TRP HZ2 H 1 7.241 0.02 . 1 . . . A 40 TRP HZ2 . 25799 1 473 . 1 1 40 40 TRP HZ3 H 1 7.085 0.02 . 1 . . . A 40 TRP HZ3 . 25799 1 474 . 1 1 40 40 TRP HH2 H 1 7.144 0.02 . 1 . . . A 40 TRP HH2 . 25799 1 475 . 1 1 40 40 TRP C C 13 174.95 0.4 . 1 . . . A 40 TRP C . 25799 1 476 . 1 1 40 40 TRP CA C 13 54.108 0.4 . 1 . . . A 40 TRP CA . 25799 1 477 . 1 1 40 40 TRP CB C 13 32.015 0.4 . 1 . . . A 40 TRP CB . 25799 1 478 . 1 1 40 40 TRP CD1 C 13 128.878 0.4 . 1 . . . A 40 TRP CD1 . 25799 1 479 . 1 1 40 40 TRP CE3 C 13 120.687 0.4 . 1 . . . A 40 TRP CE3 . 25799 1 480 . 1 1 40 40 TRP CZ2 C 13 114.827 0.4 . 1 . . . A 40 TRP CZ2 . 25799 1 481 . 1 1 40 40 TRP CZ3 C 13 122.307 0.4 . 1 . . . A 40 TRP CZ3 . 25799 1 482 . 1 1 40 40 TRP CH2 C 13 124.634 0.4 . 1 . . . A 40 TRP CH2 . 25799 1 483 . 1 1 40 40 TRP N N 15 115.178 0.4 . 1 . . . A 40 TRP N . 25799 1 484 . 1 1 40 40 TRP NE1 N 15 129.374 0.4 . 1 . . . A 40 TRP NE1 . 25799 1 485 . 1 1 41 41 THR H H 1 9.745 0.02 . 1 . . . A 41 THR H . 25799 1 486 . 1 1 41 41 THR HA H 1 4.792 0.02 . 1 . . . A 41 THR HA . 25799 1 487 . 1 1 41 41 THR HB H 1 4.446 0.02 . 1 . . . A 41 THR HB . 25799 1 488 . 1 1 41 41 THR HG21 H 1 1.236 0.02 . 1 . . . A 41 THR HG21 . 25799 1 489 . 1 1 41 41 THR HG22 H 1 1.236 0.02 . 1 . . . A 41 THR HG22 . 25799 1 490 . 1 1 41 41 THR HG23 H 1 1.236 0.02 . 1 . . . A 41 THR HG23 . 25799 1 491 . 1 1 41 41 THR C C 13 176.198 0.4 . 1 . . . A 41 THR C . 25799 1 492 . 1 1 41 41 THR CA C 13 60.159 0.4 . 1 . . . A 41 THR CA . 25799 1 493 . 1 1 41 41 THR CB C 13 72.099 0.4 . 1 . . . A 41 THR CB . 25799 1 494 . 1 1 41 41 THR CG2 C 13 21.004 0.4 . 1 . . . A 41 THR CG2 . 25799 1 495 . 1 1 41 41 THR N N 15 113.112 0.4 . 1 . . . A 41 THR N . 25799 1 496 . 1 1 42 42 ASP H H 1 8.806 0.02 . 1 . . . A 42 ASP H . 25799 1 497 . 1 1 42 42 ASP HA H 1 4.695 0.02 . 1 . . . A 42 ASP HA . 25799 1 498 . 1 1 42 42 ASP HB2 H 1 2.818 0.02 . 1 . . . A 42 ASP HB2 . 25799 1 499 . 1 1 42 42 ASP HB3 H 1 2.763 0.02 . 1 . . . A 42 ASP HB3 . 25799 1 500 . 1 1 42 42 ASP C C 13 176.787 0.4 . 1 . . . A 42 ASP C . 25799 1 501 . 1 1 42 42 ASP CA C 13 57.632 0.4 . 1 . . . A 42 ASP CA . 25799 1 502 . 1 1 42 42 ASP CB C 13 40.789 0.4 . 1 . . . A 42 ASP CB . 25799 1 503 . 1 1 42 42 ASP N N 15 121.361 0.4 . 1 . . . A 42 ASP N . 25799 1 504 . 1 1 43 43 SER H H 1 7.89 0.02 . 1 . . . A 43 SER H . 25799 1 505 . 1 1 43 43 SER HA H 1 4.44 0.02 . 1 . . . A 43 SER HA . 25799 1 506 . 1 1 43 43 SER HB2 H 1 4.033 0.02 . 2 . . . A 43 SER HB2 . 25799 1 507 . 1 1 43 43 SER HB3 H 1 3.893 0.02 . 2 . . . A 43 SER HB3 . 25799 1 508 . 1 1 43 43 SER C C 13 174.963 0.4 . 1 . . . A 43 SER C . 25799 1 509 . 1 1 43 43 SER CA C 13 59.078 0.4 . 1 . . . A 43 SER CA . 25799 1 510 . 1 1 43 43 SER CB C 13 63.502 0.4 . 1 . . . A 43 SER CB . 25799 1 511 . 1 1 43 43 SER N N 15 110.406 0.4 . 1 . . . A 43 SER N . 25799 1 512 . 1 1 44 44 ASP H H 1 8.311 0.02 . 1 . . . A 44 ASP H . 25799 1 513 . 1 1 44 44 ASP HA H 1 5.12 0.02 . 1 . . . A 44 ASP HA . 25799 1 514 . 1 1 44 44 ASP HB2 H 1 3.2 0.02 . 2 . . . A 44 ASP HB2 . 25799 1 515 . 1 1 44 44 ASP HB3 H 1 2.679 0.02 . 2 . . . A 44 ASP HB3 . 25799 1 516 . 1 1 44 44 ASP CA C 13 53.114 0.4 . 1 . . . A 44 ASP CA . 25799 1 517 . 1 1 44 44 ASP CB C 13 42.208 0.4 . 1 . . . A 44 ASP CB . 25799 1 518 . 1 1 44 44 ASP N N 15 125.045 0.4 . 1 . . . A 44 ASP N . 25799 1 519 . 1 1 45 45 PRO HA H 1 4.12 0.02 . 1 . . . A 45 PRO HA . 25799 1 520 . 1 1 45 45 PRO HB2 H 1 1.209 0.02 . 1 . . . A 45 PRO HB2 . 25799 1 521 . 1 1 45 45 PRO HB3 H 1 1.209 0.02 . 1 . . . A 45 PRO HB3 . 25799 1 522 . 1 1 45 45 PRO HG2 H 1 1.847 0.02 . 1 . . . A 45 PRO HG2 . 25799 1 523 . 1 1 45 45 PRO HG3 H 1 2.054 0.02 . 1 . . . A 45 PRO HG3 . 25799 1 524 . 1 1 45 45 PRO HD2 H 1 3.986 0.02 . 1 . . . A 45 PRO HD2 . 25799 1 525 . 1 1 45 45 PRO HD3 H 1 4.208 0.02 . 1 . . . A 45 PRO HD3 . 25799 1 526 . 1 1 45 45 PRO CA C 13 62.257 0.4 . 1 . . . A 45 PRO CA . 25799 1 527 . 1 1 45 45 PRO CB C 13 32.467 0.4 . 1 . . . A 45 PRO CB . 25799 1 528 . 1 1 45 45 PRO CG C 13 27.195 0.4 . 1 . . . A 45 PRO CG . 25799 1 529 . 1 1 45 45 PRO CD C 13 51.163 0.4 . 1 . . . A 45 PRO CD . 25799 1 530 . 1 1 46 46 VAL HA H 1 3.771 0.02 . 1 . . . A 46 VAL HA . 25799 1 531 . 1 1 46 46 VAL HB H 1 1.489 0.02 . 1 . . . A 46 VAL HB . 25799 1 532 . 1 1 46 46 VAL HG11 H 1 0.534 0.02 . 1 . . . A 46 VAL HG11 . 25799 1 533 . 1 1 46 46 VAL HG12 H 1 0.534 0.02 . 1 . . . A 46 VAL HG12 . 25799 1 534 . 1 1 46 46 VAL HG13 H 1 0.534 0.02 . 1 . . . A 46 VAL HG13 . 25799 1 535 . 1 1 46 46 VAL HG21 H 1 0.466 0.02 . 1 . . . A 46 VAL HG21 . 25799 1 536 . 1 1 46 46 VAL HG22 H 1 0.466 0.02 . 1 . . . A 46 VAL HG22 . 25799 1 537 . 1 1 46 46 VAL HG23 H 1 0.466 0.02 . 1 . . . A 46 VAL HG23 . 25799 1 538 . 1 1 46 46 VAL C C 13 174.23 0.4 . 1 . . . A 46 VAL C . 25799 1 539 . 1 1 46 46 VAL CA C 13 60.682 0.4 . 1 . . . A 46 VAL CA . 25799 1 540 . 1 1 46 46 VAL CB C 13 31.793 0.4 . 1 . . . A 46 VAL CB . 25799 1 541 . 1 1 46 46 VAL CG1 C 13 21.017 0.4 . 1 . . . A 46 VAL CG1 . 25799 1 542 . 1 1 46 46 VAL CG2 C 13 20.207 0.4 . 1 . . . A 46 VAL CG2 . 25799 1 543 . 1 1 47 47 HIS H H 1 8.471 0.02 . 1 . . . A 47 HIS H . 25799 1 544 . 1 1 47 47 HIS HA H 1 5.271 0.02 . 1 . . . A 47 HIS HA . 25799 1 545 . 1 1 47 47 HIS HB2 H 1 3.292 0.02 . 1 . . . A 47 HIS HB2 . 25799 1 546 . 1 1 47 47 HIS HB3 H 1 2.602 0.02 . 1 . . . A 47 HIS HB3 . 25799 1 547 . 1 1 47 47 HIS HD2 H 1 6.658 0.02 . 1 . . . A 47 HIS HD2 . 25799 1 548 . 1 1 47 47 HIS HE1 H 1 7.625 0.02 . 1 . . . A 47 HIS HE1 . 25799 1 549 . 1 1 47 47 HIS C C 13 173.385 0.4 . 1 . . . A 47 HIS C . 25799 1 550 . 1 1 47 47 HIS CA C 13 54.301 0.4 . 1 . . . A 47 HIS CA . 25799 1 551 . 1 1 47 47 HIS CB C 13 33.322 0.4 . 1 . . . A 47 HIS CB . 25799 1 552 . 1 1 47 47 HIS CD2 C 13 118.487 0.4 . 1 . . . A 47 HIS CD2 . 25799 1 553 . 1 1 47 47 HIS CE1 C 13 137.914 0.4 . 1 . . . A 47 HIS CE1 . 25799 1 554 . 1 1 47 47 HIS N N 15 126.294 0.4 . 1 . . . A 47 HIS N . 25799 1 555 . 1 1 48 48 GLY H H 1 9.051 0.02 . 1 . . . A 48 GLY H . 25799 1 556 . 1 1 48 48 GLY HA2 H 1 4.836 0.02 . 1 . . . A 48 GLY HA2 . 25799 1 557 . 1 1 48 48 GLY HA3 H 1 3.277 0.02 . 1 . . . A 48 GLY HA3 . 25799 1 558 . 1 1 48 48 GLY CA C 13 43.347 0.4 . 1 . . . A 48 GLY CA . 25799 1 559 . 1 1 48 48 GLY N N 15 109.378 0.4 . 1 . . . A 48 GLY N . 25799 1 560 . 1 1 49 49 TYR H H 1 8.077 0.02 . 1 . . . A 49 TYR H . 25799 1 561 . 1 1 49 49 TYR HA H 1 4.958 0.02 . 1 . . . A 49 TYR HA . 25799 1 562 . 1 1 49 49 TYR HB2 H 1 2.596 0.02 . 1 . . . A 49 TYR HB2 . 25799 1 563 . 1 1 49 49 TYR HB3 H 1 2.342 0.02 . 1 . . . A 49 TYR HB3 . 25799 1 564 . 1 1 49 49 TYR HD1 H 1 6.762 0.02 . 1 . . . A 49 TYR HD1 . 25799 1 565 . 1 1 49 49 TYR HD2 H 1 6.762 0.02 . 1 . . . A 49 TYR HD2 . 25799 1 566 . 1 1 49 49 TYR HE1 H 1 6.473 0.02 . 1 . . . A 49 TYR HE1 . 25799 1 567 . 1 1 49 49 TYR HE2 H 1 6.473 0.02 . 1 . . . A 49 TYR HE2 . 25799 1 568 . 1 1 49 49 TYR C C 13 173.526 0.4 . 1 . . . A 49 TYR C . 25799 1 569 . 1 1 49 49 TYR CA C 13 56.163 0.4 . 1 . . . A 49 TYR CA . 25799 1 570 . 1 1 49 49 TYR CB C 13 44.799 0.4 . 1 . . . A 49 TYR CB . 25799 1 571 . 1 1 49 49 TYR CD1 C 13 132.665 0.4 . 1 . . . A 49 TYR CD1 . 25799 1 572 . 1 1 49 49 TYR CE1 C 13 119.366 0.4 . 1 . . . A 49 TYR CE1 . 25799 1 573 . 1 1 49 49 TYR N N 15 119.584 0.4 . 1 . . . A 49 TYR N . 25799 1 574 . 1 1 50 50 TRP H H 1 8.54 0.02 . 1 . . . A 50 TRP H . 25799 1 575 . 1 1 50 50 TRP HA H 1 5.438 0.02 . 1 . . . A 50 TRP HA . 25799 1 576 . 1 1 50 50 TRP HB2 H 1 2.959 0.02 . 1 . . . A 50 TRP HB2 . 25799 1 577 . 1 1 50 50 TRP HB3 H 1 2.693 0.02 . 1 . . . A 50 TRP HB3 . 25799 1 578 . 1 1 50 50 TRP HD1 H 1 6.777 0.02 . 1 . . . A 50 TRP HD1 . 25799 1 579 . 1 1 50 50 TRP HE1 H 1 9.686 0.02 . 1 . . . A 50 TRP HE1 . 25799 1 580 . 1 1 50 50 TRP HE3 H 1 7.495 0.02 . 1 . . . A 50 TRP HE3 . 25799 1 581 . 1 1 50 50 TRP HZ2 H 1 7.77 0.02 . 1 . . . A 50 TRP HZ2 . 25799 1 582 . 1 1 50 50 TRP HZ3 H 1 7.078 0.02 . 1 . . . A 50 TRP HZ3 . 25799 1 583 . 1 1 50 50 TRP HH2 H 1 6.937 0.02 . 1 . . . A 50 TRP HH2 . 25799 1 584 . 1 1 50 50 TRP C C 13 175.217 0.4 . 1 . . . A 50 TRP C . 25799 1 585 . 1 1 50 50 TRP CA C 13 56.633 0.4 . 1 . . . A 50 TRP CA . 25799 1 586 . 1 1 50 50 TRP CB C 13 32.346 0.4 . 1 . . . A 50 TRP CB . 25799 1 587 . 1 1 50 50 TRP CD1 C 13 123.792 0.4 . 1 . . . A 50 TRP CD1 . 25799 1 588 . 1 1 50 50 TRP CE3 C 13 120.118 0.4 . 1 . . . A 50 TRP CE3 . 25799 1 589 . 1 1 50 50 TRP CZ2 C 13 115.574 0.4 . 1 . . . A 50 TRP CZ2 . 25799 1 590 . 1 1 50 50 TRP CZ3 C 13 122.301 0.4 . 1 . . . A 50 TRP CZ3 . 25799 1 591 . 1 1 50 50 TRP CH2 C 13 123.989 0.4 . 1 . . . A 50 TRP CH2 . 25799 1 592 . 1 1 50 50 TRP N N 15 119.487 0.4 . 1 . . . A 50 TRP N . 25799 1 593 . 1 1 50 50 TRP NE1 N 15 126.29 0.4 . 1 . . . A 50 TRP NE1 . 25799 1 594 . 1 1 51 51 PHE H H 1 9.463 0.02 . 1 . . . A 51 PHE H . 25799 1 595 . 1 1 51 51 PHE HA H 1 4.799 0.02 . 1 . . . A 51 PHE HA . 25799 1 596 . 1 1 51 51 PHE HB2 H 1 1.104 0.02 . 1 . . . A 51 PHE HB2 . 25799 1 597 . 1 1 51 51 PHE HB3 H 1 2.797 0.02 . 1 . . . A 51 PHE HB3 . 25799 1 598 . 1 1 51 51 PHE HD1 H 1 6.974 0.02 . 1 . . . A 51 PHE HD1 . 25799 1 599 . 1 1 51 51 PHE HD2 H 1 6.974 0.02 . 1 . . . A 51 PHE HD2 . 25799 1 600 . 1 1 51 51 PHE HE1 H 1 6.858 0.02 . 1 . . . A 51 PHE HE1 . 25799 1 601 . 1 1 51 51 PHE HE2 H 1 6.858 0.02 . 1 . . . A 51 PHE HE2 . 25799 1 602 . 1 1 51 51 PHE HZ H 1 6.907 0.02 . 1 . . . A 51 PHE HZ . 25799 1 603 . 1 1 51 51 PHE C C 13 175.755 0.4 . 1 . . . A 51 PHE C . 25799 1 604 . 1 1 51 51 PHE CA C 13 56.858 0.4 . 1 . . . A 51 PHE CA . 25799 1 605 . 1 1 51 51 PHE CB C 13 43.998 0.4 . 1 . . . A 51 PHE CB . 25799 1 606 . 1 1 51 51 PHE CD2 C 13 131.858 0.4 . 1 . . . A 51 PHE CD2 . 25799 1 607 . 1 1 51 51 PHE CE2 C 13 131.838 0.4 . 1 . . . A 51 PHE CE2 . 25799 1 608 . 1 1 51 51 PHE CZ C 13 128.588 0.4 . 1 . . . A 51 PHE CZ . 25799 1 609 . 1 1 51 51 PHE N N 15 122.018 0.4 . 1 . . . A 51 PHE N . 25799 1 610 . 1 1 52 52 ARG H H 1 9.005 0.02 . 1 . . . A 52 ARG H . 25799 1 611 . 1 1 52 52 ARG HA H 1 4.188 0.02 . 1 . . . A 52 ARG HA . 25799 1 612 . 1 1 52 52 ARG HB2 H 1 1.796 0.02 . 1 . . . A 52 ARG HB2 . 25799 1 613 . 1 1 52 52 ARG HB3 H 1 1.688 0.02 . 1 . . . A 52 ARG HB3 . 25799 1 614 . 1 1 52 52 ARG HG2 H 1 1.562 0.02 . 1 . . . A 52 ARG HG2 . 25799 1 615 . 1 1 52 52 ARG HG3 H 1 1.692 0.02 . 1 . . . A 52 ARG HG3 . 25799 1 616 . 1 1 52 52 ARG HD2 H 1 3.135 0.02 . 1 . . . A 52 ARG HD2 . 25799 1 617 . 1 1 52 52 ARG HD3 H 1 3.135 0.02 . 1 . . . A 52 ARG HD3 . 25799 1 618 . 1 1 52 52 ARG HE H 1 7.473 0.02 . 1 . . . A 52 ARG HE . 25799 1 619 . 1 1 52 52 ARG C C 13 177.01 0.4 . 1 . . . A 52 ARG C . 25799 1 620 . 1 1 52 52 ARG CA C 13 56.955 0.4 . 1 . . . A 52 ARG CA . 25799 1 621 . 1 1 52 52 ARG CB C 13 30.44 0.4 . 1 . . . A 52 ARG CB . 25799 1 622 . 1 1 52 52 ARG CG C 13 28.098 0.4 . 1 . . . A 52 ARG CG . 25799 1 623 . 1 1 52 52 ARG CD C 13 43.455 0.4 . 1 . . . A 52 ARG CD . 25799 1 624 . 1 1 52 52 ARG CZ C 13 171.779 0.4 . 1 . . . A 52 ARG CZ . 25799 1 625 . 1 1 52 52 ARG N N 15 120.083 0.4 . 1 . . . A 52 ARG N . 25799 1 626 . 1 1 52 52 ARG NE N 15 84.583 0.4 . 1 . . . A 52 ARG NE . 25799 1 627 . 1 1 53 53 ALA H H 1 8.648 0.02 . 1 . . . A 53 ALA H . 25799 1 628 . 1 1 53 53 ALA HA H 1 4.341 0.02 . 1 . . . A 53 ALA HA . 25799 1 629 . 1 1 53 53 ALA HB1 H 1 1.336 0.02 . 1 . . . A 53 ALA HB1 . 25799 1 630 . 1 1 53 53 ALA HB2 H 1 1.336 0.02 . 1 . . . A 53 ALA HB2 . 25799 1 631 . 1 1 53 53 ALA HB3 H 1 1.336 0.02 . 1 . . . A 53 ALA HB3 . 25799 1 632 . 1 1 53 53 ALA C C 13 178.518 0.4 . 1 . . . A 53 ALA C . 25799 1 633 . 1 1 53 53 ALA CA C 13 54.742 0.4 . 1 . . . A 53 ALA CA . 25799 1 634 . 1 1 53 53 ALA CB C 13 18.331 0.4 . 1 . . . A 53 ALA CB . 25799 1 635 . 1 1 53 53 ALA N N 15 124.359 0.4 . 1 . . . A 53 ALA N . 25799 1 636 . 1 1 54 54 GLY HA2 H 1 4.17 0.02 . 2 . . . A 54 GLY HA2 . 25799 1 637 . 1 1 54 54 GLY HA3 H 1 3.765 0.02 . 2 . . . A 54 GLY HA3 . 25799 1 638 . 1 1 54 54 GLY C C 13 174.381 0.4 . 1 . . . A 54 GLY C . 25799 1 639 . 1 1 54 54 GLY CA C 13 45.114 0.4 . 1 . . . A 54 GLY CA . 25799 1 640 . 1 1 55 55 ASP H H 1 8.246 0.02 . 1 . . . A 55 ASP H . 25799 1 641 . 1 1 55 55 ASP HA H 1 4.873 0.02 . 1 . . . A 55 ASP HA . 25799 1 642 . 1 1 55 55 ASP HB2 H 1 3.29 0.02 . 2 . . . A 55 ASP HB2 . 25799 1 643 . 1 1 55 55 ASP HB3 H 1 2.509 0.02 . 2 . . . A 55 ASP HB3 . 25799 1 644 . 1 1 55 55 ASP C C 13 175.978 0.4 . 1 . . . A 55 ASP C . 25799 1 645 . 1 1 55 55 ASP CA C 13 54.132 0.4 . 1 . . . A 55 ASP CA . 25799 1 646 . 1 1 55 55 ASP CB C 13 41.186 0.4 . 1 . . . A 55 ASP CB . 25799 1 647 . 1 1 55 55 ASP N N 15 122.748 0.4 . 1 . . . A 55 ASP N . 25799 1 648 . 1 1 56 56 ARG H H 1 10.038 0.02 . 1 . . . A 56 ARG H . 25799 1 649 . 1 1 56 56 ARG HA H 1 4.586 0.02 . 1 . . . A 56 ARG HA . 25799 1 650 . 1 1 56 56 ARG HB2 H 1 1.615 0.02 . 1 . . . A 56 ARG HB2 . 25799 1 651 . 1 1 56 56 ARG HB3 H 1 1.615 0.02 . 1 . . . A 56 ARG HB3 . 25799 1 652 . 1 1 56 56 ARG HG2 H 1 1.618 0.02 . 1 . . . A 56 ARG HG2 . 25799 1 653 . 1 1 56 56 ARG HG3 H 1 1.618 0.02 . 1 . . . A 56 ARG HG3 . 25799 1 654 . 1 1 56 56 ARG HD2 H 1 3.059 0.02 . 1 . . . A 56 ARG HD2 . 25799 1 655 . 1 1 56 56 ARG HD3 H 1 3.184 0.02 . 1 . . . A 56 ARG HD3 . 25799 1 656 . 1 1 56 56 ARG C C 13 175.026 0.4 . 1 . . . A 56 ARG C . 25799 1 657 . 1 1 56 56 ARG CA C 13 52.719 0.4 . 1 . . . A 56 ARG CA . 25799 1 658 . 1 1 56 56 ARG CB C 13 30.957 0.4 . 1 . . . A 56 ARG CB . 25799 1 659 . 1 1 56 56 ARG CG C 13 26.041 0.4 . 1 . . . A 56 ARG CG . 25799 1 660 . 1 1 56 56 ARG CD C 13 43.326 0.4 . 1 . . . A 56 ARG CD . 25799 1 661 . 1 1 56 56 ARG N N 15 121.134 0.4 . 1 . . . A 56 ARG N . 25799 1 662 . 1 1 57 57 PRO HA H 1 3.559 0.02 . 1 . . . A 57 PRO HA . 25799 1 663 . 1 1 57 57 PRO HB2 H 1 1.136 0.02 . 1 . . . A 57 PRO HB2 . 25799 1 664 . 1 1 57 57 PRO HB3 H 1 1.35 0.02 . 1 . . . A 57 PRO HB3 . 25799 1 665 . 1 1 57 57 PRO HG2 H 1 0.548 0.02 . 1 . . . A 57 PRO HG2 . 25799 1 666 . 1 1 57 57 PRO HG3 H 1 1.499 0.02 . 1 . . . A 57 PRO HG3 . 25799 1 667 . 1 1 57 57 PRO HD2 H 1 3.574 0.02 . 1 . . . A 57 PRO HD2 . 25799 1 668 . 1 1 57 57 PRO HD3 H 1 3.65 0.02 . 1 . . . A 57 PRO HD3 . 25799 1 669 . 1 1 57 57 PRO C C 13 176.096 0.4 . 1 . . . A 57 PRO C . 25799 1 670 . 1 1 57 57 PRO CA C 13 64.379 0.4 . 1 . . . A 57 PRO CA . 25799 1 671 . 1 1 57 57 PRO CB C 13 31.364 0.4 . 1 . . . A 57 PRO CB . 25799 1 672 . 1 1 57 57 PRO CG C 13 26.813 0.4 . 1 . . . A 57 PRO CG . 25799 1 673 . 1 1 57 57 PRO CD C 13 50.87 0.4 . 1 . . . A 57 PRO CD . 25799 1 674 . 1 1 58 58 TYR H H 1 7.779 0.02 . 1 . . . A 58 TYR H . 25799 1 675 . 1 1 58 58 TYR HA H 1 4.342 0.02 . 1 . . . A 58 TYR HA . 25799 1 676 . 1 1 58 58 TYR HB2 H 1 3.053 0.02 . 1 . . . A 58 TYR HB2 . 25799 1 677 . 1 1 58 58 TYR HB3 H 1 2.985 0.02 . 1 . . . A 58 TYR HB3 . 25799 1 678 . 1 1 58 58 TYR HD1 H 1 7.077 0.02 . 1 . . . A 58 TYR HD1 . 25799 1 679 . 1 1 58 58 TYR HD2 H 1 7.077 0.02 . 1 . . . A 58 TYR HD2 . 25799 1 680 . 1 1 58 58 TYR HE1 H 1 6.732 0.02 . 1 . . . A 58 TYR HE1 . 25799 1 681 . 1 1 58 58 TYR HE2 H 1 6.732 0.02 . 1 . . . A 58 TYR HE2 . 25799 1 682 . 1 1 58 58 TYR C C 13 175.598 0.4 . 1 . . . A 58 TYR C . 25799 1 683 . 1 1 58 58 TYR CA C 13 58.89 0.4 . 1 . . . A 58 TYR CA . 25799 1 684 . 1 1 58 58 TYR CB C 13 37.004 0.4 . 1 . . . A 58 TYR CB . 25799 1 685 . 1 1 58 58 TYR CD1 C 13 132.861 0.4 . 1 . . . A 58 TYR CD1 . 25799 1 686 . 1 1 58 58 TYR CE1 C 13 118.276 0.4 . 1 . . . A 58 TYR CE1 . 25799 1 687 . 1 1 58 58 TYR N N 15 112.946 0.4 . 1 . . . A 58 TYR N . 25799 1 688 . 1 1 59 59 GLN H H 1 7.729 0.02 . 1 . . . A 59 GLN H . 25799 1 689 . 1 1 59 59 GLN HA H 1 4.496 0.02 . 1 . . . A 59 GLN HA . 25799 1 690 . 1 1 59 59 GLN HB2 H 1 1.942 0.02 . 2 . . . A 59 GLN HB2 . 25799 1 691 . 1 1 59 59 GLN HB3 H 1 1.79 0.02 . 2 . . . A 59 GLN HB3 . 25799 1 692 . 1 1 59 59 GLN HG2 H 1 2.158 0.02 . 1 . . . A 59 GLN HG2 . 25799 1 693 . 1 1 59 59 GLN HG3 H 1 2.158 0.02 . 1 . . . A 59 GLN HG3 . 25799 1 694 . 1 1 59 59 GLN HE21 H 1 7.62 0.02 . 2 . . . A 59 GLN HE21 . 25799 1 695 . 1 1 59 59 GLN HE22 H 1 6.792 0.02 . 2 . . . A 59 GLN HE22 . 25799 1 696 . 1 1 59 59 GLN C C 13 174.447 0.4 . 1 . . . A 59 GLN C . 25799 1 697 . 1 1 59 59 GLN CA C 13 56.935 0.4 . 1 . . . A 59 GLN CA . 25799 1 698 . 1 1 59 59 GLN CB C 13 32.527 0.4 . 1 . . . A 59 GLN CB . 25799 1 699 . 1 1 59 59 GLN CG C 13 33.844 0.4 . 1 . . . A 59 GLN CG . 25799 1 700 . 1 1 59 59 GLN N N 15 116.845 0.4 . 1 . . . A 59 GLN N . 25799 1 701 . 1 1 59 59 GLN NE2 N 15 112.051 0.4 . 1 . . . A 59 GLN NE2 . 25799 1 702 . 1 1 60 60 ASP H H 1 8.501 0.02 . 1 . . . A 60 ASP H . 25799 1 703 . 1 1 60 60 ASP HA H 1 4.919 0.02 . 1 . . . A 60 ASP HA . 25799 1 704 . 1 1 60 60 ASP HB2 H 1 2.702 0.02 . 2 . . . A 60 ASP HB2 . 25799 1 705 . 1 1 60 60 ASP HB3 H 1 2.442 0.02 . 2 . . . A 60 ASP HB3 . 25799 1 706 . 1 1 60 60 ASP C C 13 174.312 0.4 . 1 . . . A 60 ASP C . 25799 1 707 . 1 1 60 60 ASP CA C 13 53.678 0.4 . 1 . . . A 60 ASP CA . 25799 1 708 . 1 1 60 60 ASP CB C 13 43.577 0.4 . 1 . . . A 60 ASP CB . 25799 1 709 . 1 1 60 60 ASP N N 15 120.04 0.4 . 1 . . . A 60 ASP N . 25799 1 710 . 1 1 61 61 ALA H H 1 8.564 0.02 . 1 . . . A 61 ALA H . 25799 1 711 . 1 1 61 61 ALA HA H 1 4.772 0.02 . 1 . . . A 61 ALA HA . 25799 1 712 . 1 1 61 61 ALA HB1 H 1 1.327 0.02 . 1 . . . A 61 ALA HB1 . 25799 1 713 . 1 1 61 61 ALA HB2 H 1 1.327 0.02 . 1 . . . A 61 ALA HB2 . 25799 1 714 . 1 1 61 61 ALA HB3 H 1 1.327 0.02 . 1 . . . A 61 ALA HB3 . 25799 1 715 . 1 1 61 61 ALA C C 13 176.035 0.4 . 1 . . . A 61 ALA C . 25799 1 716 . 1 1 61 61 ALA CA C 13 50.136 0.4 . 1 . . . A 61 ALA CA . 25799 1 717 . 1 1 61 61 ALA CB C 13 17.686 0.4 . 1 . . . A 61 ALA CB . 25799 1 718 . 1 1 61 61 ALA N N 15 123.125 0.4 . 1 . . . A 61 ALA N . 25799 1 719 . 1 1 62 62 PRO HA H 1 3.971 0.02 . 1 . . . A 62 PRO HA . 25799 1 720 . 1 1 62 62 PRO HB2 H 1 0.913 0.02 . 1 . . . A 62 PRO HB2 . 25799 1 721 . 1 1 62 62 PRO HB3 H 1 0.887 0.02 . 1 . . . A 62 PRO HB3 . 25799 1 722 . 1 1 62 62 PRO HG2 H 1 1.694 0.02 . 1 . . . A 62 PRO HG2 . 25799 1 723 . 1 1 62 62 PRO HG3 H 1 1.724 0.02 . 1 . . . A 62 PRO HG3 . 25799 1 724 . 1 1 62 62 PRO HD2 H 1 4.38 0.02 . 1 . . . A 62 PRO HD2 . 25799 1 725 . 1 1 62 62 PRO HD3 H 1 3.541 0.02 . 1 . . . A 62 PRO HD3 . 25799 1 726 . 1 1 62 62 PRO C C 13 176.06 0.4 . 1 . . . A 62 PRO C . 25799 1 727 . 1 1 62 62 PRO CA C 13 62.265 0.4 . 1 . . . A 62 PRO CA . 25799 1 728 . 1 1 62 62 PRO CB C 13 31.461 0.4 . 1 . . . A 62 PRO CB . 25799 1 729 . 1 1 62 62 PRO CG C 13 26.697 0.4 . 1 . . . A 62 PRO CG . 25799 1 730 . 1 1 62 62 PRO CD C 13 49.293 0.4 . 1 . . . A 62 PRO CD . 25799 1 731 . 1 1 63 63 VAL H H 1 8.74 0.02 . 1 . . . A 63 VAL H . 25799 1 732 . 1 1 63 63 VAL HA H 1 4.182 0.02 . 1 . . . A 63 VAL HA . 25799 1 733 . 1 1 63 63 VAL HB H 1 1.678 0.02 . 1 . . . A 63 VAL HB . 25799 1 734 . 1 1 63 63 VAL HG11 H 1 0.896 0.02 . 1 . . . A 63 VAL HG11 . 25799 1 735 . 1 1 63 63 VAL HG12 H 1 0.896 0.02 . 1 . . . A 63 VAL HG12 . 25799 1 736 . 1 1 63 63 VAL HG13 H 1 0.896 0.02 . 1 . . . A 63 VAL HG13 . 25799 1 737 . 1 1 63 63 VAL HG21 H 1 0.814 0.02 . 1 . . . A 63 VAL HG21 . 25799 1 738 . 1 1 63 63 VAL HG22 H 1 0.814 0.02 . 1 . . . A 63 VAL HG22 . 25799 1 739 . 1 1 63 63 VAL HG23 H 1 0.814 0.02 . 1 . . . A 63 VAL HG23 . 25799 1 740 . 1 1 63 63 VAL C C 13 176.993 0.4 . 1 . . . A 63 VAL C . 25799 1 741 . 1 1 63 63 VAL CA C 13 62.174 0.4 . 1 . . . A 63 VAL CA . 25799 1 742 . 1 1 63 63 VAL CB C 13 31.596 0.4 . 1 . . . A 63 VAL CB . 25799 1 743 . 1 1 63 63 VAL CG1 C 13 22.975 0.4 . 1 . . . A 63 VAL CG1 . 25799 1 744 . 1 1 63 63 VAL CG2 C 13 19.667 0.4 . 1 . . . A 63 VAL CG2 . 25799 1 745 . 1 1 63 63 VAL N N 15 111.063 0.4 . 1 . . . A 63 VAL N . 25799 1 746 . 1 1 64 64 ALA H H 1 7.406 0.02 . 1 . . . A 64 ALA H . 25799 1 747 . 1 1 64 64 ALA HA H 1 4.738 0.02 . 1 . . . A 64 ALA HA . 25799 1 748 . 1 1 64 64 ALA HB1 H 1 1.313 0.02 . 1 . . . A 64 ALA HB1 . 25799 1 749 . 1 1 64 64 ALA HB2 H 1 1.313 0.02 . 1 . . . A 64 ALA HB2 . 25799 1 750 . 1 1 64 64 ALA HB3 H 1 1.313 0.02 . 1 . . . A 64 ALA HB3 . 25799 1 751 . 1 1 64 64 ALA C C 13 174.948 0.4 . 1 . . . A 64 ALA C . 25799 1 752 . 1 1 64 64 ALA CA C 13 51.641 0.4 . 1 . . . A 64 ALA CA . 25799 1 753 . 1 1 64 64 ALA CB C 13 22.74 0.4 . 1 . . . A 64 ALA CB . 25799 1 754 . 1 1 64 64 ALA N N 15 118.502 0.4 . 1 . . . A 64 ALA N . 25799 1 755 . 1 1 65 65 THR H H 1 9.181 0.02 . 1 . . . A 65 THR H . 25799 1 756 . 1 1 65 65 THR HA H 1 4.927 0.02 . 1 . . . A 65 THR HA . 25799 1 757 . 1 1 65 65 THR HB H 1 4.21 0.02 . 1 . . . A 65 THR HB . 25799 1 758 . 1 1 65 65 THR HG21 H 1 1.011 0.02 . 1 . . . A 65 THR HG21 . 25799 1 759 . 1 1 65 65 THR HG22 H 1 1.011 0.02 . 1 . . . A 65 THR HG22 . 25799 1 760 . 1 1 65 65 THR HG23 H 1 1.011 0.02 . 1 . . . A 65 THR HG23 . 25799 1 761 . 1 1 65 65 THR C C 13 170.504 0.4 . 1 . . . A 65 THR C . 25799 1 762 . 1 1 65 65 THR CA C 13 60.319 0.4 . 1 . . . A 65 THR CA . 25799 1 763 . 1 1 65 65 THR CB C 13 68.421 0.4 . 1 . . . A 65 THR CB . 25799 1 764 . 1 1 65 65 THR CG2 C 13 18.267 0.4 . 1 . . . A 65 THR CG2 . 25799 1 765 . 1 1 65 65 THR N N 15 115.886 0.4 . 1 . . . A 65 THR N . 25799 1 766 . 1 1 66 66 ASN H H 1 7.764 0.02 . 1 . . . A 66 ASN H . 25799 1 767 . 1 1 66 66 ASN HA H 1 5.011 0.02 . 1 . . . A 66 ASN HA . 25799 1 768 . 1 1 66 66 ASN HB2 H 1 3.366 0.02 . 1 . . . A 66 ASN HB2 . 25799 1 769 . 1 1 66 66 ASN HB3 H 1 2.742 0.02 . 1 . . . A 66 ASN HB3 . 25799 1 770 . 1 1 66 66 ASN HD21 H 1 7.71 0.02 . 1 . . . A 66 ASN HD21 . 25799 1 771 . 1 1 66 66 ASN C C 13 174.87 0.4 . 1 . . . A 66 ASN C . 25799 1 772 . 1 1 66 66 ASN CA C 13 52.575 0.4 . 1 . . . A 66 ASN CA . 25799 1 773 . 1 1 66 66 ASN CB C 13 38.216 0.4 . 1 . . . A 66 ASN CB . 25799 1 774 . 1 1 66 66 ASN N N 15 123.001 0.4 . 1 . . . A 66 ASN N . 25799 1 775 . 1 1 66 66 ASN ND2 N 15 112.467 0.4 . 1 . . . A 66 ASN ND2 . 25799 1 776 . 1 1 67 67 ASN H H 1 8.594 0.02 . 1 . . . A 67 ASN H . 25799 1 777 . 1 1 67 67 ASN HA H 1 4.539 0.02 . 1 . . . A 67 ASN HA . 25799 1 778 . 1 1 67 67 ASN HB2 H 1 1.786 0.02 . 1 . . . A 67 ASN HB2 . 25799 1 779 . 1 1 67 67 ASN HB3 H 1 2.872 0.02 . 1 . . . A 67 ASN HB3 . 25799 1 780 . 1 1 67 67 ASN HD21 H 1 7.191 0.02 . 1 . . . A 67 ASN HD21 . 25799 1 781 . 1 1 67 67 ASN HD22 H 1 6.931 0.02 . 1 . . . A 67 ASN HD22 . 25799 1 782 . 1 1 67 67 ASN C C 13 174.631 0.4 . 1 . . . A 67 ASN C . 25799 1 783 . 1 1 67 67 ASN CA C 13 50.029 0.4 . 1 . . . A 67 ASN CA . 25799 1 784 . 1 1 67 67 ASN CB C 13 38.237 0.4 . 1 . . . A 67 ASN CB . 25799 1 785 . 1 1 67 67 ASN N N 15 122.088 0.4 . 1 . . . A 67 ASN N . 25799 1 786 . 1 1 67 67 ASN ND2 N 15 110.657 0.4 . 1 . . . A 67 ASN ND2 . 25799 1 787 . 1 1 68 68 PRO HA H 1 4.364 0.02 . 1 . . . A 68 PRO HA . 25799 1 788 . 1 1 68 68 PRO HB2 H 1 2.315 0.02 . 1 . . . A 68 PRO HB2 . 25799 1 789 . 1 1 68 68 PRO HB3 H 1 2.028 0.02 . 1 . . . A 68 PRO HB3 . 25799 1 790 . 1 1 68 68 PRO HG2 H 1 2.08 0.02 . 1 . . . A 68 PRO HG2 . 25799 1 791 . 1 1 68 68 PRO HG3 H 1 1.977 0.02 . 1 . . . A 68 PRO HG3 . 25799 1 792 . 1 1 68 68 PRO HD2 H 1 4.242 0.02 . 1 . . . A 68 PRO HD2 . 25799 1 793 . 1 1 68 68 PRO HD3 H 1 3.911 0.02 . 1 . . . A 68 PRO HD3 . 25799 1 794 . 1 1 68 68 PRO C C 13 176.76 0.4 . 1 . . . A 68 PRO C . 25799 1 795 . 1 1 68 68 PRO CA C 13 63.992 0.4 . 1 . . . A 68 PRO CA . 25799 1 796 . 1 1 68 68 PRO CB C 13 32.287 0.4 . 1 . . . A 68 PRO CB . 25799 1 797 . 1 1 68 68 PRO CG C 13 26.846 0.4 . 1 . . . A 68 PRO CG . 25799 1 798 . 1 1 68 68 PRO CD C 13 51.163 0.4 . 1 . . . A 68 PRO CD . 25799 1 799 . 1 1 69 69 ASP H H 1 7.571 0.02 . 1 . . . A 69 ASP H . 25799 1 800 . 1 1 69 69 ASP HA H 1 4.688 0.02 . 1 . . . A 69 ASP HA . 25799 1 801 . 1 1 69 69 ASP HB2 H 1 2.819 0.02 . 1 . . . A 69 ASP HB2 . 25799 1 802 . 1 1 69 69 ASP HB3 H 1 2.406 0.02 . 1 . . . A 69 ASP HB3 . 25799 1 803 . 1 1 69 69 ASP C C 13 175.066 0.4 . 1 . . . A 69 ASP C . 25799 1 804 . 1 1 69 69 ASP CA C 13 54.368 0.4 . 1 . . . A 69 ASP CA . 25799 1 805 . 1 1 69 69 ASP CB C 13 41.587 0.4 . 1 . . . A 69 ASP CB . 25799 1 806 . 1 1 69 69 ASP N N 15 116.127 0.4 . 1 . . . A 69 ASP N . 25799 1 807 . 1 1 70 70 ARG H H 1 7.103 0.02 . 1 . . . A 70 ARG H . 25799 1 808 . 1 1 70 70 ARG HA H 1 4.565 0.02 . 1 . . . A 70 ARG HA . 25799 1 809 . 1 1 70 70 ARG HB2 H 1 1.566 0.02 . 1 . . . A 70 ARG HB2 . 25799 1 810 . 1 1 70 70 ARG HB3 H 1 1.987 0.02 . 1 . . . A 70 ARG HB3 . 25799 1 811 . 1 1 70 70 ARG HG2 H 1 1.672 0.02 . 1 . . . A 70 ARG HG2 . 25799 1 812 . 1 1 70 70 ARG HG3 H 1 1.548 0.02 . 1 . . . A 70 ARG HG3 . 25799 1 813 . 1 1 70 70 ARG HD2 H 1 3.309 0.02 . 1 . . . A 70 ARG HD2 . 25799 1 814 . 1 1 70 70 ARG HD3 H 1 3.398 0.02 . 1 . . . A 70 ARG HD3 . 25799 1 815 . 1 1 70 70 ARG HE H 1 7.792 0.02 . 1 . . . A 70 ARG HE . 25799 1 816 . 1 1 70 70 ARG C C 13 173.665 0.4 . 1 . . . A 70 ARG C . 25799 1 817 . 1 1 70 70 ARG CA C 13 52.701 0.4 . 1 . . . A 70 ARG CA . 25799 1 818 . 1 1 70 70 ARG CB C 13 31.194 0.4 . 1 . . . A 70 ARG CB . 25799 1 819 . 1 1 70 70 ARG CG C 13 26.757 0.4 . 1 . . . A 70 ARG CG . 25799 1 820 . 1 1 70 70 ARG CD C 13 41.709 0.4 . 1 . . . A 70 ARG CD . 25799 1 821 . 1 1 70 70 ARG CZ C 13 171.418 0.4 . 1 . . . A 70 ARG CZ . 25799 1 822 . 1 1 70 70 ARG N N 15 121.066 0.4 . 1 . . . A 70 ARG N . 25799 1 823 . 1 1 70 70 ARG NE N 15 83.858 0.4 . 1 . . . A 70 ARG NE . 25799 1 824 . 1 1 71 71 GLU H H 1 8.564 0.02 . 1 . . . A 71 GLU H . 25799 1 825 . 1 1 71 71 GLU HA H 1 4.213 0.02 . 1 . . . A 71 GLU HA . 25799 1 826 . 1 1 71 71 GLU HB2 H 1 1.947 0.02 . 1 . . . A 71 GLU HB2 . 25799 1 827 . 1 1 71 71 GLU HB3 H 1 1.947 0.02 . 1 . . . A 71 GLU HB3 . 25799 1 828 . 1 1 71 71 GLU HG2 H 1 2.341 0.02 . 1 . . . A 71 GLU HG2 . 25799 1 829 . 1 1 71 71 GLU HG3 H 1 2.295 0.02 . 1 . . . A 71 GLU HG3 . 25799 1 830 . 1 1 71 71 GLU C C 13 176.232 0.4 . 1 . . . A 71 GLU C . 25799 1 831 . 1 1 71 71 GLU CA C 13 56.668 0.4 . 1 . . . A 71 GLU CA . 25799 1 832 . 1 1 71 71 GLU CB C 13 30.372 0.4 . 1 . . . A 71 GLU CB . 25799 1 833 . 1 1 71 71 GLU CG C 13 36.361 0.4 . 1 . . . A 71 GLU CG . 25799 1 834 . 1 1 71 71 GLU N N 15 126.691 0.4 . 1 . . . A 71 GLU N . 25799 1 835 . 1 1 72 72 VAL H H 1 8.024 0.02 . 1 . . . A 72 VAL H . 25799 1 836 . 1 1 72 72 VAL HA H 1 4.575 0.02 . 1 . . . A 72 VAL HA . 25799 1 837 . 1 1 72 72 VAL HB H 1 1.958 0.02 . 1 . . . A 72 VAL HB . 25799 1 838 . 1 1 72 72 VAL HG11 H 1 0.847 0.02 . 1 . . . A 72 VAL HG11 . 25799 1 839 . 1 1 72 72 VAL HG12 H 1 0.847 0.02 . 1 . . . A 72 VAL HG12 . 25799 1 840 . 1 1 72 72 VAL HG13 H 1 0.847 0.02 . 1 . . . A 72 VAL HG13 . 25799 1 841 . 1 1 72 72 VAL HG21 H 1 0.873 0.02 . 1 . . . A 72 VAL HG21 . 25799 1 842 . 1 1 72 72 VAL HG22 H 1 0.873 0.02 . 1 . . . A 72 VAL HG22 . 25799 1 843 . 1 1 72 72 VAL HG23 H 1 0.873 0.02 . 1 . . . A 72 VAL HG23 . 25799 1 844 . 1 1 72 72 VAL C C 13 176.764 0.4 . 1 . . . A 72 VAL C . 25799 1 845 . 1 1 72 72 VAL CA C 13 59.551 0.4 . 1 . . . A 72 VAL CA . 25799 1 846 . 1 1 72 72 VAL CB C 13 34.405 0.4 . 1 . . . A 72 VAL CB . 25799 1 847 . 1 1 72 72 VAL CG1 C 13 22.017 0.4 . 1 . . . A 72 VAL CG1 . 25799 1 848 . 1 1 72 72 VAL CG2 C 13 19.121 0.4 . 1 . . . A 72 VAL CG2 . 25799 1 849 . 1 1 72 72 VAL N N 15 115.857 0.4 . 1 . . . A 72 VAL N . 25799 1 850 . 1 1 73 73 GLN H H 1 7.832 0.02 . 1 . . . A 73 GLN H . 25799 1 851 . 1 1 73 73 GLN HA H 1 3.839 0.02 . 1 . . . A 73 GLN HA . 25799 1 852 . 1 1 73 73 GLN HB2 H 1 2.051 0.02 . 1 . . . A 73 GLN HB2 . 25799 1 853 . 1 1 73 73 GLN HB3 H 1 2.217 0.02 . 1 . . . A 73 GLN HB3 . 25799 1 854 . 1 1 73 73 GLN HG2 H 1 2.229 0.02 . 1 . . . A 73 GLN HG2 . 25799 1 855 . 1 1 73 73 GLN HG3 H 1 2.28 0.02 . 1 . . . A 73 GLN HG3 . 25799 1 856 . 1 1 73 73 GLN HE21 H 1 7.956 0.02 . 1 . . . A 73 GLN HE21 . 25799 1 857 . 1 1 73 73 GLN HE22 H 1 6.938 0.02 . 1 . . . A 73 GLN HE22 . 25799 1 858 . 1 1 73 73 GLN C C 13 176.858 0.4 . 1 . . . A 73 GLN C . 25799 1 859 . 1 1 73 73 GLN CA C 13 56.598 0.4 . 1 . . . A 73 GLN CA . 25799 1 860 . 1 1 73 73 GLN CB C 13 27.606 0.4 . 1 . . . A 73 GLN CB . 25799 1 861 . 1 1 73 73 GLN CG C 13 33.12 0.4 . 1 . . . A 73 GLN CG . 25799 1 862 . 1 1 73 73 GLN N N 15 121.501 0.4 . 1 . . . A 73 GLN N . 25799 1 863 . 1 1 73 73 GLN NE2 N 15 112.894 0.4 . 1 . . . A 73 GLN NE2 . 25799 1 864 . 1 1 74 74 ALA H H 1 8.895 0.02 . 1 . . . A 74 ALA H . 25799 1 865 . 1 1 74 74 ALA HA H 1 4.049 0.02 . 1 . . . A 74 ALA HA . 25799 1 866 . 1 1 74 74 ALA HB1 H 1 1.478 0.02 . 1 . . . A 74 ALA HB1 . 25799 1 867 . 1 1 74 74 ALA HB2 H 1 1.478 0.02 . 1 . . . A 74 ALA HB2 . 25799 1 868 . 1 1 74 74 ALA HB3 H 1 1.478 0.02 . 1 . . . A 74 ALA HB3 . 25799 1 869 . 1 1 74 74 ALA C C 13 181.069 0.4 . 1 . . . A 74 ALA C . 25799 1 870 . 1 1 74 74 ALA CA C 13 55.407 0.4 . 1 . . . A 74 ALA CA . 25799 1 871 . 1 1 74 74 ALA CB C 13 18.186 0.4 . 1 . . . A 74 ALA CB . 25799 1 872 . 1 1 74 74 ALA N N 15 128.532 0.4 . 1 . . . A 74 ALA N . 25799 1 873 . 1 1 75 75 GLU H H 1 8.934 0.02 . 1 . . . A 75 GLU H . 25799 1 874 . 1 1 75 75 GLU HA H 1 4.173 0.02 . 1 . . . A 75 GLU HA . 25799 1 875 . 1 1 75 75 GLU HB2 H 1 2.015 0.02 . 1 . . . A 75 GLU HB2 . 25799 1 876 . 1 1 75 75 GLU HB3 H 1 2.015 0.02 . 1 . . . A 75 GLU HB3 . 25799 1 877 . 1 1 75 75 GLU HG2 H 1 2.331 0.02 . 1 . . . A 75 GLU HG2 . 25799 1 878 . 1 1 75 75 GLU HG3 H 1 2.331 0.02 . 1 . . . A 75 GLU HG3 . 25799 1 879 . 1 1 75 75 GLU C C 13 177.336 0.4 . 1 . . . A 75 GLU C . 25799 1 880 . 1 1 75 75 GLU CA C 13 58.614 0.4 . 1 . . . A 75 GLU CA . 25799 1 881 . 1 1 75 75 GLU CB C 13 30.096 0.4 . 1 . . . A 75 GLU CB . 25799 1 882 . 1 1 75 75 GLU CG C 13 37.2 0.4 . 1 . . . A 75 GLU CG . 25799 1 883 . 1 1 75 75 GLU N N 15 112.73 0.4 . 1 . . . A 75 GLU N . 25799 1 884 . 1 1 76 76 THR H H 1 7.418 0.02 . 1 . . . A 76 THR H . 25799 1 885 . 1 1 76 76 THR HA H 1 4.26 0.02 . 1 . . . A 76 THR HA . 25799 1 886 . 1 1 76 76 THR HB H 1 3.875 0.02 . 1 . . . A 76 THR HB . 25799 1 887 . 1 1 76 76 THR HG21 H 1 0.351 0.02 . 1 . . . A 76 THR HG21 . 25799 1 888 . 1 1 76 76 THR HG22 H 1 0.351 0.02 . 1 . . . A 76 THR HG22 . 25799 1 889 . 1 1 76 76 THR HG23 H 1 0.351 0.02 . 1 . . . A 76 THR HG23 . 25799 1 890 . 1 1 76 76 THR C C 13 175.031 0.4 . 1 . . . A 76 THR C . 25799 1 891 . 1 1 76 76 THR CA C 13 62.365 0.4 . 1 . . . A 76 THR CA . 25799 1 892 . 1 1 76 76 THR CB C 13 68.788 0.4 . 1 . . . A 76 THR CB . 25799 1 893 . 1 1 76 76 THR CG2 C 13 21.669 0.4 . 1 . . . A 76 THR CG2 . 25799 1 894 . 1 1 76 76 THR N N 15 106.398 0.4 . 1 . . . A 76 THR N . 25799 1 895 . 1 1 77 77 GLN H H 1 7.516 0.02 . 1 . . . A 77 GLN H . 25799 1 896 . 1 1 77 77 GLN HA H 1 4.165 0.02 . 1 . . . A 77 GLN HA . 25799 1 897 . 1 1 77 77 GLN HB2 H 1 2.085 0.02 . 1 . . . A 77 GLN HB2 . 25799 1 898 . 1 1 77 77 GLN HB3 H 1 2.085 0.02 . 1 . . . A 77 GLN HB3 . 25799 1 899 . 1 1 77 77 GLN HG2 H 1 2.398 0.02 . 1 . . . A 77 GLN HG2 . 25799 1 900 . 1 1 77 77 GLN HG3 H 1 2.398 0.02 . 1 . . . A 77 GLN HG3 . 25799 1 901 . 1 1 77 77 GLN HE21 H 1 6.894 0.02 . 1 . . . A 77 GLN HE21 . 25799 1 902 . 1 1 77 77 GLN HE22 H 1 7.446 0.02 . 1 . . . A 77 GLN HE22 . 25799 1 903 . 1 1 77 77 GLN C C 13 177.4 0.4 . 1 . . . A 77 GLN C . 25799 1 904 . 1 1 77 77 GLN CA C 13 57.81 0.4 . 1 . . . A 77 GLN CA . 25799 1 905 . 1 1 77 77 GLN CB C 13 28.259 0.4 . 1 . . . A 77 GLN CB . 25799 1 906 . 1 1 77 77 GLN CG C 13 33.372 0.4 . 1 . . . A 77 GLN CG . 25799 1 907 . 1 1 77 77 GLN N N 15 125.459 0.4 . 1 . . . A 77 GLN N . 25799 1 908 . 1 1 77 77 GLN NE2 N 15 111.349 0.4 . 1 . . . A 77 GLN NE2 . 25799 1 909 . 1 1 78 78 GLY H H 1 9.345 0.02 . 1 . . . A 78 GLY H . 25799 1 910 . 1 1 78 78 GLY HA2 H 1 4.269 0.02 . 1 . . . A 78 GLY HA2 . 25799 1 911 . 1 1 78 78 GLY HA3 H 1 3.724 0.02 . 1 . . . A 78 GLY HA3 . 25799 1 912 . 1 1 78 78 GLY C C 13 174.27 0.4 . 1 . . . A 78 GLY C . 25799 1 913 . 1 1 78 78 GLY CA C 13 46.014 0.4 . 1 . . . A 78 GLY CA . 25799 1 914 . 1 1 78 78 GLY N N 15 116.01 0.4 . 1 . . . A 78 GLY N . 25799 1 915 . 1 1 79 79 ARG H H 1 7.973 0.02 . 1 . . . A 79 ARG H . 25799 1 916 . 1 1 79 79 ARG HA H 1 4.479 0.02 . 1 . . . A 79 ARG HA . 25799 1 917 . 1 1 79 79 ARG HB2 H 1 2.493 0.02 . 2 . . . A 79 ARG HB2 . 25799 1 918 . 1 1 79 79 ARG HB3 H 1 1.719 0.02 . 2 . . . A 79 ARG HB3 . 25799 1 919 . 1 1 79 79 ARG HG2 H 1 1.402 0.02 . 1 . . . A 79 ARG HG2 . 25799 1 920 . 1 1 79 79 ARG HG3 H 1 1.662 0.02 . 1 . . . A 79 ARG HG3 . 25799 1 921 . 1 1 79 79 ARG HD2 H 1 3.634 0.02 . 2 . . . A 79 ARG HD2 . 25799 1 922 . 1 1 79 79 ARG HD3 H 1 3.376 0.02 . 2 . . . A 79 ARG HD3 . 25799 1 923 . 1 1 79 79 ARG HE H 1 6.672 0.02 . 1 . . . A 79 ARG HE . 25799 1 924 . 1 1 79 79 ARG HH12 H 1 10.281 0.02 . 1 . . . A 79 ARG HH12 . 25799 1 925 . 1 1 79 79 ARG HH22 H 1 9.579 0.02 . 1 . . . A 79 ARG HH22 . 25799 1 926 . 1 1 79 79 ARG C C 13 176.248 0.4 . 1 . . . A 79 ARG C . 25799 1 927 . 1 1 79 79 ARG CA C 13 57.88 0.4 . 1 . . . A 79 ARG CA . 25799 1 928 . 1 1 79 79 ARG CB C 13 31.021 0.4 . 1 . . . A 79 ARG CB . 25799 1 929 . 1 1 79 79 ARG CG C 13 29.795 0.4 . 1 . . . A 79 ARG CG . 25799 1 930 . 1 1 79 79 ARG CD C 13 42.223 0.4 . 1 . . . A 79 ARG CD . 25799 1 931 . 1 1 79 79 ARG CZ C 13 172.67 0.4 . 1 . . . A 79 ARG CZ . 25799 1 932 . 1 1 79 79 ARG N N 15 118.17 0.4 . 1 . . . A 79 ARG N . 25799 1 933 . 1 1 79 79 ARG NE N 15 81.444 0.4 . 1 . . . A 79 ARG NE . 25799 1 934 . 1 1 80 80 PHE H H 1 8.105 0.02 . 1 . . . A 80 PHE H . 25799 1 935 . 1 1 80 80 PHE HA H 1 5.396 0.02 . 1 . . . A 80 PHE HA . 25799 1 936 . 1 1 80 80 PHE HB2 H 1 3.281 0.02 . 1 . . . A 80 PHE HB2 . 25799 1 937 . 1 1 80 80 PHE HB3 H 1 2.319 0.02 . 1 . . . A 80 PHE HB3 . 25799 1 938 . 1 1 80 80 PHE HD1 H 1 6.789 0.02 . 1 . . . A 80 PHE HD1 . 25799 1 939 . 1 1 80 80 PHE HD2 H 1 6.789 0.02 . 1 . . . A 80 PHE HD2 . 25799 1 940 . 1 1 80 80 PHE HE1 H 1 6.815 0.02 . 1 . . . A 80 PHE HE1 . 25799 1 941 . 1 1 80 80 PHE HE2 H 1 6.815 0.02 . 1 . . . A 80 PHE HE2 . 25799 1 942 . 1 1 80 80 PHE HZ H 1 6.992 0.02 . 1 . . . A 80 PHE HZ . 25799 1 943 . 1 1 80 80 PHE C C 13 175.686 0.4 . 1 . . . A 80 PHE C . 25799 1 944 . 1 1 80 80 PHE CA C 13 55.799 0.4 . 1 . . . A 80 PHE CA . 25799 1 945 . 1 1 80 80 PHE CB C 13 39.633 0.4 . 1 . . . A 80 PHE CB . 25799 1 946 . 1 1 80 80 PHE CD2 C 13 129.662 0.4 . 1 . . . A 80 PHE CD2 . 25799 1 947 . 1 1 80 80 PHE CE2 C 13 131.889 0.4 . 1 . . . A 80 PHE CE2 . 25799 1 948 . 1 1 80 80 PHE CZ C 13 130.164 0.4 . 1 . . . A 80 PHE CZ . 25799 1 949 . 1 1 80 80 PHE N N 15 121.381 0.4 . 1 . . . A 80 PHE N . 25799 1 950 . 1 1 81 81 GLN H H 1 9.193 0.02 . 1 . . . A 81 GLN H . 25799 1 951 . 1 1 81 81 GLN HA H 1 4.768 0.02 . 1 . . . A 81 GLN HA . 25799 1 952 . 1 1 81 81 GLN HB2 H 1 1.808 0.02 . 1 . . . A 81 GLN HB2 . 25799 1 953 . 1 1 81 81 GLN HB3 H 1 1.896 0.02 . 1 . . . A 81 GLN HB3 . 25799 1 954 . 1 1 81 81 GLN HG2 H 1 2.071 0.02 . 1 . . . A 81 GLN HG2 . 25799 1 955 . 1 1 81 81 GLN HG3 H 1 2.1 0.02 . 1 . . . A 81 GLN HG3 . 25799 1 956 . 1 1 81 81 GLN HE21 H 1 6.821 0.02 . 1 . . . A 81 GLN HE21 . 25799 1 957 . 1 1 81 81 GLN HE22 H 1 7.463 0.02 . 1 . . . A 81 GLN HE22 . 25799 1 958 . 1 1 81 81 GLN C C 13 174.101 0.4 . 1 . . . A 81 GLN C . 25799 1 959 . 1 1 81 81 GLN CA C 13 54.286 0.4 . 1 . . . A 81 GLN CA . 25799 1 960 . 1 1 81 81 GLN CB C 13 33.154 0.4 . 1 . . . A 81 GLN CB . 25799 1 961 . 1 1 81 81 GLN CG C 13 33.893 0.4 . 1 . . . A 81 GLN CG . 25799 1 962 . 1 1 81 81 GLN N N 15 121.739 0.4 . 1 . . . A 81 GLN N . 25799 1 963 . 1 1 81 81 GLN NE2 N 15 111.35 0.4 . 1 . . . A 81 GLN NE2 . 25799 1 964 . 1 1 82 82 LEU H H 1 9.197 0.02 . 1 . . . A 82 LEU H . 25799 1 965 . 1 1 82 82 LEU HA H 1 4.788 0.02 . 1 . . . A 82 LEU HA . 25799 1 966 . 1 1 82 82 LEU HB2 H 1 1.881 0.02 . 1 . . . A 82 LEU HB2 . 25799 1 967 . 1 1 82 82 LEU HB3 H 1 1.287 0.02 . 1 . . . A 82 LEU HB3 . 25799 1 968 . 1 1 82 82 LEU HG H 1 1.677 0.02 . 1 . . . A 82 LEU HG . 25799 1 969 . 1 1 82 82 LEU HD11 H 1 1.006 0.02 . 1 . . . A 82 LEU HD11 . 25799 1 970 . 1 1 82 82 LEU HD12 H 1 1.006 0.02 . 1 . . . A 82 LEU HD12 . 25799 1 971 . 1 1 82 82 LEU HD13 H 1 1.006 0.02 . 1 . . . A 82 LEU HD13 . 25799 1 972 . 1 1 82 82 LEU HD21 H 1 1.009 0.02 . 1 . . . A 82 LEU HD21 . 25799 1 973 . 1 1 82 82 LEU HD22 H 1 1.009 0.02 . 1 . . . A 82 LEU HD22 . 25799 1 974 . 1 1 82 82 LEU HD23 H 1 1.009 0.02 . 1 . . . A 82 LEU HD23 . 25799 1 975 . 1 1 82 82 LEU C C 13 176.149 0.4 . 1 . . . A 82 LEU C . 25799 1 976 . 1 1 82 82 LEU CA C 13 54.368 0.4 . 1 . . . A 82 LEU CA . 25799 1 977 . 1 1 82 82 LEU CB C 13 42.125 0.4 . 1 . . . A 82 LEU CB . 25799 1 978 . 1 1 82 82 LEU CG C 13 27.925 0.4 . 1 . . . A 82 LEU CG . 25799 1 979 . 1 1 82 82 LEU CD1 C 13 25.58 0.4 . 1 . . . A 82 LEU CD1 . 25799 1 980 . 1 1 82 82 LEU CD2 C 13 25.815 0.4 . 1 . . . A 82 LEU CD2 . 25799 1 981 . 1 1 82 82 LEU N N 15 127.952 0.4 . 1 . . . A 82 LEU N . 25799 1 982 . 1 1 83 83 LEU H H 1 8.389 0.02 . 1 . . . A 83 LEU H . 25799 1 983 . 1 1 83 83 LEU HA H 1 4.29 0.02 . 1 . . . A 83 LEU HA . 25799 1 984 . 1 1 83 83 LEU HB2 H 1 1.457 0.02 . 1 . . . A 83 LEU HB2 . 25799 1 985 . 1 1 83 83 LEU HB3 H 1 1.544 0.02 . 1 . . . A 83 LEU HB3 . 25799 1 986 . 1 1 83 83 LEU HG H 1 1.43 0.02 . 1 . . . A 83 LEU HG . 25799 1 987 . 1 1 83 83 LEU HD11 H 1 0.747 0.02 . 1 . . . A 83 LEU HD11 . 25799 1 988 . 1 1 83 83 LEU HD12 H 1 0.747 0.02 . 1 . . . A 83 LEU HD12 . 25799 1 989 . 1 1 83 83 LEU HD13 H 1 0.747 0.02 . 1 . . . A 83 LEU HD13 . 25799 1 990 . 1 1 83 83 LEU HD21 H 1 0.71 0.02 . 1 . . . A 83 LEU HD21 . 25799 1 991 . 1 1 83 83 LEU HD22 H 1 0.71 0.02 . 1 . . . A 83 LEU HD22 . 25799 1 992 . 1 1 83 83 LEU HD23 H 1 0.71 0.02 . 1 . . . A 83 LEU HD23 . 25799 1 993 . 1 1 83 83 LEU C C 13 177.965 0.4 . 1 . . . A 83 LEU C . 25799 1 994 . 1 1 83 83 LEU CA C 13 55.382 0.4 . 1 . . . A 83 LEU CA . 25799 1 995 . 1 1 83 83 LEU CB C 13 42.775 0.4 . 1 . . . A 83 LEU CB . 25799 1 996 . 1 1 83 83 LEU CG C 13 26.879 0.4 . 1 . . . A 83 LEU CG . 25799 1 997 . 1 1 83 83 LEU CD1 C 13 25.236 0.4 . 1 . . . A 83 LEU CD1 . 25799 1 998 . 1 1 83 83 LEU CD2 C 13 22.708 0.4 . 1 . . . A 83 LEU CD2 . 25799 1 999 . 1 1 83 83 LEU N N 15 125.737 0.4 . 1 . . . A 83 LEU N . 25799 1 1000 . 1 1 84 84 GLY H H 1 8.006 0.02 . 1 . . . A 84 GLY H . 25799 1 1001 . 1 1 84 84 GLY HA2 H 1 4.086 0.02 . 2 . . . A 84 GLY HA2 . 25799 1 1002 . 1 1 84 84 GLY HA3 H 1 3.926 0.02 . 2 . . . A 84 GLY HA3 . 25799 1 1003 . 1 1 84 84 GLY C C 13 173.364 0.4 . 1 . . . A 84 GLY C . 25799 1 1004 . 1 1 84 84 GLY CA C 13 45.184 0.4 . 1 . . . A 84 GLY CA . 25799 1 1005 . 1 1 84 84 GLY N N 15 107.646 0.4 . 1 . . . A 84 GLY N . 25799 1 1006 . 1 1 85 85 ASP H H 1 8.564 0.02 . 1 . . . A 85 ASP H . 25799 1 1007 . 1 1 85 85 ASP HA H 1 4.564 0.02 . 1 . . . A 85 ASP HA . 25799 1 1008 . 1 1 85 85 ASP HB2 H 1 2.897 0.02 . 2 . . . A 85 ASP HB2 . 25799 1 1009 . 1 1 85 85 ASP HB3 H 1 2.72 0.02 . 2 . . . A 85 ASP HB3 . 25799 1 1010 . 1 1 85 85 ASP CA C 13 52.728 0.4 . 1 . . . A 85 ASP CA . 25799 1 1011 . 1 1 85 85 ASP CB C 13 41.168 0.4 . 1 . . . A 85 ASP CB . 25799 1 1012 . 1 1 85 85 ASP N N 15 120.852 0.4 . 1 . . . A 85 ASP N . 25799 1 1013 . 1 1 86 86 ILE HA H 1 4.261 0.02 . 1 . . . A 86 ILE HA . 25799 1 1014 . 1 1 86 86 ILE HB H 1 1.832 0.02 . 1 . . . A 86 ILE HB . 25799 1 1015 . 1 1 86 86 ILE HG12 H 1 1.29 0.02 . 1 . . . A 86 ILE HG12 . 25799 1 1016 . 1 1 86 86 ILE HG13 H 1 1.29 0.02 . 1 . . . A 86 ILE HG13 . 25799 1 1017 . 1 1 86 86 ILE HG21 H 1 0.84 0.02 . 1 . . . A 86 ILE HG21 . 25799 1 1018 . 1 1 86 86 ILE HG22 H 1 0.84 0.02 . 1 . . . A 86 ILE HG22 . 25799 1 1019 . 1 1 86 86 ILE HG23 H 1 0.84 0.02 . 1 . . . A 86 ILE HG23 . 25799 1 1020 . 1 1 86 86 ILE HD11 H 1 0.78 0.02 . 1 . . . A 86 ILE HD11 . 25799 1 1021 . 1 1 86 86 ILE HD12 H 1 0.78 0.02 . 1 . . . A 86 ILE HD12 . 25799 1 1022 . 1 1 86 86 ILE HD13 H 1 0.78 0.02 . 1 . . . A 86 ILE HD13 . 25799 1 1023 . 1 1 86 86 ILE C C 13 176.282 0.4 . 1 . . . A 86 ILE C . 25799 1 1024 . 1 1 86 86 ILE CA C 13 62.669 0.4 . 1 . . . A 86 ILE CA . 25799 1 1025 . 1 1 86 86 ILE CB C 13 37.039 0.4 . 1 . . . A 86 ILE CB . 25799 1 1026 . 1 1 86 86 ILE CG1 C 13 26.243 0.4 . 1 . . . A 86 ILE CG1 . 25799 1 1027 . 1 1 86 86 ILE CG2 C 13 17.968 0.4 . 1 . . . A 86 ILE CG2 . 25799 1 1028 . 1 1 86 86 ILE CD1 C 13 12.89 0.4 . 1 . . . A 86 ILE CD1 . 25799 1 1029 . 1 1 87 87 TRP H H 1 8.037 0.02 . 1 . . . A 87 TRP H . 25799 1 1030 . 1 1 87 87 TRP HA H 1 4.694 0.02 . 1 . . . A 87 TRP HA . 25799 1 1031 . 1 1 87 87 TRP HB2 H 1 3.521 0.02 . 1 . . . A 87 TRP HB2 . 25799 1 1032 . 1 1 87 87 TRP HB3 H 1 3.312 0.02 . 1 . . . A 87 TRP HB3 . 25799 1 1033 . 1 1 87 87 TRP HD1 H 1 7.317 0.02 . 1 . . . A 87 TRP HD1 . 25799 1 1034 . 1 1 87 87 TRP HE1 H 1 10.218 0.02 . 1 . . . A 87 TRP HE1 . 25799 1 1035 . 1 1 87 87 TRP HE3 H 1 7.699 0.02 . 1 . . . A 87 TRP HE3 . 25799 1 1036 . 1 1 87 87 TRP HZ2 H 1 7.509 0.02 . 1 . . . A 87 TRP HZ2 . 25799 1 1037 . 1 1 87 87 TRP HZ3 H 1 7.085 0.02 . 1 . . . A 87 TRP HZ3 . 25799 1 1038 . 1 1 87 87 TRP HH2 H 1 7.192 0.02 . 1 . . . A 87 TRP HH2 . 25799 1 1039 . 1 1 87 87 TRP C C 13 176.996 0.4 . 1 . . . A 87 TRP C . 25799 1 1040 . 1 1 87 87 TRP CA C 13 57.589 0.4 . 1 . . . A 87 TRP CA . 25799 1 1041 . 1 1 87 87 TRP CB C 13 28.803 0.4 . 1 . . . A 87 TRP CB . 25799 1 1042 . 1 1 87 87 TRP CD1 C 13 127.477 0.4 . 1 . . . A 87 TRP CD1 . 25799 1 1043 . 1 1 87 87 TRP CE3 C 13 121.308 0.4 . 1 . . . A 87 TRP CE3 . 25799 1 1044 . 1 1 87 87 TRP CZ2 C 13 114.14 0.4 . 1 . . . A 87 TRP CZ2 . 25799 1 1045 . 1 1 87 87 TRP CZ3 C 13 122.133 0.4 . 1 . . . A 87 TRP CZ3 . 25799 1 1046 . 1 1 87 87 TRP CH2 C 13 124.584 0.4 . 1 . . . A 87 TRP CH2 . 25799 1 1047 . 1 1 87 87 TRP N N 15 119.656 0.4 . 1 . . . A 87 TRP N . 25799 1 1048 . 1 1 87 87 TRP NE1 N 15 129.018 0.4 . 1 . . . A 87 TRP NE1 . 25799 1 1049 . 1 1 88 88 SER H H 1 7.711 0.02 . 1 . . . A 88 SER H . 25799 1 1050 . 1 1 88 88 SER HA H 1 4.707 0.02 . 1 . . . A 88 SER HA . 25799 1 1051 . 1 1 88 88 SER HB2 H 1 4.059 0.02 . 1 . . . A 88 SER HB2 . 25799 1 1052 . 1 1 88 88 SER HB3 H 1 3.913 0.02 . 1 . . . A 88 SER HB3 . 25799 1 1053 . 1 1 88 88 SER C C 13 172.948 0.4 . 1 . . . A 88 SER C . 25799 1 1054 . 1 1 88 88 SER CA C 13 57.447 0.4 . 1 . . . A 88 SER CA . 25799 1 1055 . 1 1 88 88 SER CB C 13 64.448 0.4 . 1 . . . A 88 SER CB . 25799 1 1056 . 1 1 88 88 SER N N 15 116.68 0.4 . 1 . . . A 88 SER N . 25799 1 1057 . 1 1 89 89 ASN H H 1 7.878 0.02 . 1 . . . A 89 ASN H . 25799 1 1058 . 1 1 89 89 ASN HB2 H 1 2.795 0.02 . 1 . . . A 89 ASN HB2 . 25799 1 1059 . 1 1 89 89 ASN HB3 H 1 2.673 0.02 . 1 . . . A 89 ASN HB3 . 25799 1 1060 . 1 1 89 89 ASN HD21 H 1 6.506 0.02 . 1 . . . A 89 ASN HD21 . 25799 1 1061 . 1 1 89 89 ASN HD22 H 1 7.269 0.02 . 1 . . . A 89 ASN HD22 . 25799 1 1062 . 1 1 89 89 ASN C C 13 173.062 0.4 . 1 . . . A 89 ASN C . 25799 1 1063 . 1 1 89 89 ASN CA C 13 53.487 0.4 . 1 . . . A 89 ASN CA . 25799 1 1064 . 1 1 89 89 ASN CB C 13 34.737 0.4 . 1 . . . A 89 ASN CB . 25799 1 1065 . 1 1 89 89 ASN N N 15 117.294 0.4 . 1 . . . A 89 ASN N . 25799 1 1066 . 1 1 89 89 ASN ND2 N 15 112.16 0.4 . 1 . . . A 89 ASN ND2 . 25799 1 1067 . 1 1 90 90 ASP H H 1 7.273 0.02 . 1 . . . A 90 ASP H . 25799 1 1068 . 1 1 90 90 ASP HA H 1 5.026 0.02 . 1 . . . A 90 ASP HA . 25799 1 1069 . 1 1 90 90 ASP HB2 H 1 2.987 0.02 . 1 . . . A 90 ASP HB2 . 25799 1 1070 . 1 1 90 90 ASP HB3 H 1 2.423 0.02 . 1 . . . A 90 ASP HB3 . 25799 1 1071 . 1 1 90 90 ASP C C 13 175.551 0.4 . 1 . . . A 90 ASP C . 25799 1 1072 . 1 1 90 90 ASP CA C 13 53.343 0.4 . 1 . . . A 90 ASP CA . 25799 1 1073 . 1 1 90 90 ASP CB C 13 42.4 0.4 . 1 . . . A 90 ASP CB . 25799 1 1074 . 1 1 90 90 ASP N N 15 118.125 0.4 . 1 . . . A 90 ASP N . 25799 1 1075 . 1 1 91 91 CYS H H 1 8.093 0.02 . 1 . . . A 91 CYS H . 25799 1 1076 . 1 1 91 91 CYS HA H 1 4.611 0.02 . 1 . . . A 91 CYS HA . 25799 1 1077 . 1 1 91 91 CYS HB2 H 1 2.637 0.02 . 1 . . . A 91 CYS HB2 . 25799 1 1078 . 1 1 91 91 CYS HB3 H 1 2.637 0.02 . 1 . . . A 91 CYS HB3 . 25799 1 1079 . 1 1 91 91 CYS C C 13 174.034 0.4 . 1 . . . A 91 CYS C . 25799 1 1080 . 1 1 91 91 CYS CA C 13 53.609 0.4 . 1 . . . A 91 CYS CA . 25799 1 1081 . 1 1 91 91 CYS CB C 13 42.189 0.4 . 1 . . . A 91 CYS CB . 25799 1 1082 . 1 1 91 91 CYS N N 15 119.851 0.4 . 1 . . . A 91 CYS N . 25799 1 1083 . 1 1 92 92 SER H H 1 8.933 0.02 . 1 . . . A 92 SER H . 25799 1 1084 . 1 1 92 92 SER HA H 1 4.5 0.02 . 1 . . . A 92 SER HA . 25799 1 1085 . 1 1 92 92 SER HB2 H 1 3.596 0.02 . 1 . . . A 92 SER HB2 . 25799 1 1086 . 1 1 92 92 SER HB3 H 1 3.829 0.02 . 1 . . . A 92 SER HB3 . 25799 1 1087 . 1 1 92 92 SER C C 13 172.046 0.4 . 1 . . . A 92 SER C . 25799 1 1088 . 1 1 92 92 SER CA C 13 61.665 0.4 . 1 . . . A 92 SER CA . 25799 1 1089 . 1 1 92 92 SER CB C 13 63.368 0.4 . 1 . . . A 92 SER CB . 25799 1 1090 . 1 1 92 92 SER N N 15 118.921 0.4 . 1 . . . A 92 SER N . 25799 1 1091 . 1 1 93 93 LEU H H 1 7.964 0.02 . 1 . . . A 93 LEU H . 25799 1 1092 . 1 1 93 93 LEU HA H 1 4.829 0.02 . 1 . . . A 93 LEU HA . 25799 1 1093 . 1 1 93 93 LEU HB2 H 1 0.893 0.02 . 1 . . . A 93 LEU HB2 . 25799 1 1094 . 1 1 93 93 LEU HB3 H 1 0.667 0.02 . 1 . . . A 93 LEU HB3 . 25799 1 1095 . 1 1 93 93 LEU HG H 1 0.676 0.02 . 1 . . . A 93 LEU HG . 25799 1 1096 . 1 1 93 93 LEU HD11 H 1 0.133 0.02 . 1 . . . A 93 LEU HD11 . 25799 1 1097 . 1 1 93 93 LEU HD12 H 1 0.133 0.02 . 1 . . . A 93 LEU HD12 . 25799 1 1098 . 1 1 93 93 LEU HD13 H 1 0.133 0.02 . 1 . . . A 93 LEU HD13 . 25799 1 1099 . 1 1 93 93 LEU HD21 H 1 -0.521 0.02 . 1 . . . A 93 LEU HD21 . 25799 1 1100 . 1 1 93 93 LEU HD22 H 1 -0.521 0.02 . 1 . . . A 93 LEU HD22 . 25799 1 1101 . 1 1 93 93 LEU HD23 H 1 -0.521 0.02 . 1 . . . A 93 LEU HD23 . 25799 1 1102 . 1 1 93 93 LEU C C 13 174.219 0.4 . 1 . . . A 93 LEU C . 25799 1 1103 . 1 1 93 93 LEU CA C 13 52.706 0.4 . 1 . . . A 93 LEU CA . 25799 1 1104 . 1 1 93 93 LEU CB C 13 46.056 0.4 . 1 . . . A 93 LEU CB . 25799 1 1105 . 1 1 93 93 LEU CG C 13 26.284 0.4 . 1 . . . A 93 LEU CG . 25799 1 1106 . 1 1 93 93 LEU CD1 C 13 22.348 0.4 . 1 . . . A 93 LEU CD1 . 25799 1 1107 . 1 1 93 93 LEU CD2 C 13 24.048 0.4 . 1 . . . A 93 LEU CD2 . 25799 1 1108 . 1 1 93 93 LEU N N 15 126.402 0.4 . 1 . . . A 93 LEU N . 25799 1 1109 . 1 1 94 94 SER H H 1 8.905 0.02 . 1 . . . A 94 SER H . 25799 1 1110 . 1 1 94 94 SER HA H 1 5.1 0.02 . 1 . . . A 94 SER HA . 25799 1 1111 . 1 1 94 94 SER HB2 H 1 3.675 0.02 . 1 . . . A 94 SER HB2 . 25799 1 1112 . 1 1 94 94 SER HB3 H 1 3.675 0.02 . 1 . . . A 94 SER HB3 . 25799 1 1113 . 1 1 94 94 SER C C 13 173.172 0.4 . 1 . . . A 94 SER C . 25799 1 1114 . 1 1 94 94 SER CA C 13 56.358 0.4 . 1 . . . A 94 SER CA . 25799 1 1115 . 1 1 94 94 SER CB C 13 64.656 0.4 . 1 . . . A 94 SER CB . 25799 1 1116 . 1 1 94 94 SER N N 15 120.253 0.4 . 1 . . . A 94 SER N . 25799 1 1117 . 1 1 95 95 ILE H H 1 8.446 0.02 . 1 . . . A 95 ILE H . 25799 1 1118 . 1 1 95 95 ILE HA H 1 4.032 0.02 . 1 . . . A 95 ILE HA . 25799 1 1119 . 1 1 95 95 ILE HB H 1 1.172 0.02 . 1 . . . A 95 ILE HB . 25799 1 1120 . 1 1 95 95 ILE HG12 H 1 0.523 0.02 . 1 . . . A 95 ILE HG12 . 25799 1 1121 . 1 1 95 95 ILE HG13 H 1 -1.046 0.02 . 1 . . . A 95 ILE HG13 . 25799 1 1122 . 1 1 95 95 ILE HG21 H 1 0.184 0.02 . 1 . . . A 95 ILE HG21 . 25799 1 1123 . 1 1 95 95 ILE HG22 H 1 0.184 0.02 . 1 . . . A 95 ILE HG22 . 25799 1 1124 . 1 1 95 95 ILE HG23 H 1 0.184 0.02 . 1 . . . A 95 ILE HG23 . 25799 1 1125 . 1 1 95 95 ILE HD11 H 1 -0.095 0.02 . 1 . . . A 95 ILE HD11 . 25799 1 1126 . 1 1 95 95 ILE HD12 H 1 -0.095 0.02 . 1 . . . A 95 ILE HD12 . 25799 1 1127 . 1 1 95 95 ILE HD13 H 1 -0.095 0.02 . 1 . . . A 95 ILE HD13 . 25799 1 1128 . 1 1 95 95 ILE C C 13 174.416 0.4 . 1 . . . A 95 ILE C . 25799 1 1129 . 1 1 95 95 ILE CA C 13 60.832 0.4 . 1 . . . A 95 ILE CA . 25799 1 1130 . 1 1 95 95 ILE CB C 13 40.485 0.4 . 1 . . . A 95 ILE CB . 25799 1 1131 . 1 1 95 95 ILE CG1 C 13 25.395 0.4 . 1 . . . A 95 ILE CG1 . 25799 1 1132 . 1 1 95 95 ILE CG2 C 13 15.532 0.4 . 1 . . . A 95 ILE CG2 . 25799 1 1133 . 1 1 95 95 ILE CD1 C 13 13.324 0.4 . 1 . . . A 95 ILE CD1 . 25799 1 1134 . 1 1 95 95 ILE N N 15 125.178 0.4 . 1 . . . A 95 ILE N . 25799 1 1135 . 1 1 96 96 ARG H H 1 8.183 0.02 . 1 . . . A 96 ARG H . 25799 1 1136 . 1 1 96 96 ARG HA H 1 4.724 0.02 . 1 . . . A 96 ARG HA . 25799 1 1137 . 1 1 96 96 ARG HB2 H 1 1.714 0.02 . 1 . . . A 96 ARG HB2 . 25799 1 1138 . 1 1 96 96 ARG HB3 H 1 1.714 0.02 . 1 . . . A 96 ARG HB3 . 25799 1 1139 . 1 1 96 96 ARG HG2 H 1 1.659 0.02 . 1 . . . A 96 ARG HG2 . 25799 1 1140 . 1 1 96 96 ARG HG3 H 1 1.548 0.02 . 1 . . . A 96 ARG HG3 . 25799 1 1141 . 1 1 96 96 ARG HD2 H 1 3.149 0.02 . 1 . . . A 96 ARG HD2 . 25799 1 1142 . 1 1 96 96 ARG HD3 H 1 3.149 0.02 . 1 . . . A 96 ARG HD3 . 25799 1 1143 . 1 1 96 96 ARG C C 13 174.266 0.4 . 1 . . . A 96 ARG C . 25799 1 1144 . 1 1 96 96 ARG CA C 13 53.621 0.4 . 1 . . . A 96 ARG CA . 25799 1 1145 . 1 1 96 96 ARG CB C 13 32.638 0.4 . 1 . . . A 96 ARG CB . 25799 1 1146 . 1 1 96 96 ARG CG C 13 27.065 0.4 . 1 . . . A 96 ARG CG . 25799 1 1147 . 1 1 96 96 ARG CD C 13 43.341 0.4 . 1 . . . A 96 ARG CD . 25799 1 1148 . 1 1 96 96 ARG N N 15 125.511 0.4 . 1 . . . A 96 ARG N . 25799 1 1149 . 1 1 97 97 ASP H H 1 7.778 0.02 . 1 . . . A 97 ASP H . 25799 1 1150 . 1 1 97 97 ASP HA H 1 3.814 0.02 . 1 . . . A 97 ASP HA . 25799 1 1151 . 1 1 97 97 ASP HB2 H 1 2.351 0.02 . 1 . . . A 97 ASP HB2 . 25799 1 1152 . 1 1 97 97 ASP HB3 H 1 2.818 0.02 . 1 . . . A 97 ASP HB3 . 25799 1 1153 . 1 1 97 97 ASP C C 13 175.399 0.4 . 1 . . . A 97 ASP C . 25799 1 1154 . 1 1 97 97 ASP CA C 13 53.804 0.4 . 1 . . . A 97 ASP CA . 25799 1 1155 . 1 1 97 97 ASP CB C 13 39.475 0.4 . 1 . . . A 97 ASP CB . 25799 1 1156 . 1 1 97 97 ASP N N 15 119.351 0.4 . 1 . . . A 97 ASP N . 25799 1 1157 . 1 1 98 98 ALA H H 1 8.266 0.02 . 1 . . . A 98 ALA H . 25799 1 1158 . 1 1 98 98 ALA HA H 1 3.785 0.02 . 1 . . . A 98 ALA HA . 25799 1 1159 . 1 1 98 98 ALA HB1 H 1 1.147 0.02 . 1 . . . A 98 ALA HB1 . 25799 1 1160 . 1 1 98 98 ALA HB2 H 1 1.147 0.02 . 1 . . . A 98 ALA HB2 . 25799 1 1161 . 1 1 98 98 ALA HB3 H 1 1.147 0.02 . 1 . . . A 98 ALA HB3 . 25799 1 1162 . 1 1 98 98 ALA C C 13 178.091 0.4 . 1 . . . A 98 ALA C . 25799 1 1163 . 1 1 98 98 ALA CA C 13 53.725 0.4 . 1 . . . A 98 ALA CA . 25799 1 1164 . 1 1 98 98 ALA CB C 13 19.447 0.4 . 1 . . . A 98 ALA CB . 25799 1 1165 . 1 1 98 98 ALA N N 15 118.384 0.4 . 1 . . . A 98 ALA N . 25799 1 1166 . 1 1 99 99 ARG H H 1 9.183 0.02 . 1 . . . A 99 ARG H . 25799 1 1167 . 1 1 99 99 ARG HA H 1 4.926 0.02 . 1 . . . A 99 ARG HA . 25799 1 1168 . 1 1 99 99 ARG HB2 H 1 1.542 0.02 . 1 . . . A 99 ARG HB2 . 25799 1 1169 . 1 1 99 99 ARG HB3 H 1 2.142 0.02 . 1 . . . A 99 ARG HB3 . 25799 1 1170 . 1 1 99 99 ARG HG2 H 1 1.891 0.02 . 1 . . . A 99 ARG HG2 . 25799 1 1171 . 1 1 99 99 ARG HG3 H 1 1.852 0.02 . 1 . . . A 99 ARG HG3 . 25799 1 1172 . 1 1 99 99 ARG HD2 H 1 3.178 0.02 . 1 . . . A 99 ARG HD2 . 25799 1 1173 . 1 1 99 99 ARG HD3 H 1 3.178 0.02 . 1 . . . A 99 ARG HD3 . 25799 1 1174 . 1 1 99 99 ARG C C 13 177.543 0.4 . 1 . . . A 99 ARG C . 25799 1 1175 . 1 1 99 99 ARG CA C 13 53.133 0.4 . 1 . . . A 99 ARG CA . 25799 1 1176 . 1 1 99 99 ARG CB C 13 33.527 0.4 . 1 . . . A 99 ARG CB . 25799 1 1177 . 1 1 99 99 ARG CG C 13 26.347 0.4 . 1 . . . A 99 ARG CG . 25799 1 1178 . 1 1 99 99 ARG CD C 13 43.495 0.4 . 1 . . . A 99 ARG CD . 25799 1 1179 . 1 1 99 99 ARG N N 15 122.526 0.4 . 1 . . . A 99 ARG N . 25799 1 1180 . 1 1 100 100 LYS H H 1 9.286 0.02 . 1 . . . A 100 LYS H . 25799 1 1181 . 1 1 100 100 LYS HA H 1 3.697 0.02 . 1 . . . A 100 LYS HA . 25799 1 1182 . 1 1 100 100 LYS HB2 H 1 1.816 0.02 . 1 . . . A 100 LYS HB2 . 25799 1 1183 . 1 1 100 100 LYS HB3 H 1 1.816 0.02 . 1 . . . A 100 LYS HB3 . 25799 1 1184 . 1 1 100 100 LYS HG2 H 1 1.31 0.02 . 1 . . . A 100 LYS HG2 . 25799 1 1185 . 1 1 100 100 LYS HG3 H 1 1.579 0.02 . 1 . . . A 100 LYS HG3 . 25799 1 1186 . 1 1 100 100 LYS HD2 H 1 1.701 0.02 . 1 . . . A 100 LYS HD2 . 25799 1 1187 . 1 1 100 100 LYS HD3 H 1 1.701 0.02 . 1 . . . A 100 LYS HD3 . 25799 1 1188 . 1 1 100 100 LYS HE2 H 1 3.003 0.02 . 1 . . . A 100 LYS HE2 . 25799 1 1189 . 1 1 100 100 LYS HE3 H 1 3.003 0.02 . 1 . . . A 100 LYS HE3 . 25799 1 1190 . 1 1 100 100 LYS C C 13 179.642 0.4 . 1 . . . A 100 LYS C . 25799 1 1191 . 1 1 100 100 LYS CA C 13 61.137 0.4 . 1 . . . A 100 LYS CA . 25799 1 1192 . 1 1 100 100 LYS CB C 13 31.79 0.4 . 1 . . . A 100 LYS CB . 25799 1 1193 . 1 1 100 100 LYS CG C 13 25.737 0.4 . 1 . . . A 100 LYS CG . 25799 1 1194 . 1 1 100 100 LYS CD C 13 29.429 0.4 . 1 . . . A 100 LYS CD . 25799 1 1195 . 1 1 100 100 LYS CE C 13 41.575 0.4 . 1 . . . A 100 LYS CE . 25799 1 1196 . 1 1 100 100 LYS N N 15 123.151 0.4 . 1 . . . A 100 LYS N . 25799 1 1197 . 1 1 101 101 ARG H H 1 8.12 0.02 . 1 . . . A 101 ARG H . 25799 1 1198 . 1 1 101 101 ARG HA H 1 4.204 0.02 . 1 . . . A 101 ARG HA . 25799 1 1199 . 1 1 101 101 ARG HB2 H 1 1.94 0.02 . 2 . . . A 101 ARG HB2 . 25799 1 1200 . 1 1 101 101 ARG HB3 H 1 1.838 0.02 . 2 . . . A 101 ARG HB3 . 25799 1 1201 . 1 1 101 101 ARG HG2 H 1 1.677 0.02 . 1 . . . A 101 ARG HG2 . 25799 1 1202 . 1 1 101 101 ARG HG3 H 1 1.677 0.02 . 1 . . . A 101 ARG HG3 . 25799 1 1203 . 1 1 101 101 ARG HD2 H 1 3.171 0.02 . 1 . . . A 101 ARG HD2 . 25799 1 1204 . 1 1 101 101 ARG HD3 H 1 3.171 0.02 . 1 . . . A 101 ARG HD3 . 25799 1 1205 . 1 1 101 101 ARG C C 13 175.854 0.4 . 1 . . . A 101 ARG C . 25799 1 1206 . 1 1 101 101 ARG CA C 13 57.333 0.4 . 1 . . . A 101 ARG CA . 25799 1 1207 . 1 1 101 101 ARG CB C 13 29.116 0.4 . 1 . . . A 101 ARG CB . 25799 1 1208 . 1 1 101 101 ARG CG C 13 27.187 0.4 . 1 . . . A 101 ARG CG . 25799 1 1209 . 1 1 101 101 ARG CD C 13 42.949 0.4 . 1 . . . A 101 ARG CD . 25799 1 1210 . 1 1 101 101 ARG N N 15 114.463 0.4 . 1 . . . A 101 ARG N . 25799 1 1211 . 1 1 102 102 ASP H H 1 8.203 0.02 . 1 . . . A 102 ASP H . 25799 1 1212 . 1 1 102 102 ASP HA H 1 4.542 0.02 . 1 . . . A 102 ASP HA . 25799 1 1213 . 1 1 102 102 ASP HB2 H 1 2.723 0.02 . 1 . . . A 102 ASP HB2 . 25799 1 1214 . 1 1 102 102 ASP HB3 H 1 2.966 0.02 . 1 . . . A 102 ASP HB3 . 25799 1 1215 . 1 1 102 102 ASP C C 13 177.367 0.4 . 1 . . . A 102 ASP C . 25799 1 1216 . 1 1 102 102 ASP CA C 13 55.304 0.4 . 1 . . . A 102 ASP CA . 25799 1 1217 . 1 1 102 102 ASP CB C 13 40.847 0.4 . 1 . . . A 102 ASP CB . 25799 1 1218 . 1 1 102 102 ASP N N 15 119.04 0.4 . 1 . . . A 102 ASP N . 25799 1 1219 . 1 1 103 103 LYS H H 1 7.364 0.02 . 1 . . . A 103 LYS H . 25799 1 1220 . 1 1 103 103 LYS HA H 1 4.226 0.02 . 1 . . . A 103 LYS HA . 25799 1 1221 . 1 1 103 103 LYS HB2 H 1 1.95 0.02 . 1 . . . A 103 LYS HB2 . 25799 1 1222 . 1 1 103 103 LYS HB3 H 1 1.875 0.02 . 1 . . . A 103 LYS HB3 . 25799 1 1223 . 1 1 103 103 LYS HG2 H 1 1.516 0.02 . 1 . . . A 103 LYS HG2 . 25799 1 1224 . 1 1 103 103 LYS HG3 H 1 1.649 0.02 . 1 . . . A 103 LYS HG3 . 25799 1 1225 . 1 1 103 103 LYS HD2 H 1 1.707 0.02 . 1 . . . A 103 LYS HD2 . 25799 1 1226 . 1 1 103 103 LYS HD3 H 1 1.773 0.02 . 1 . . . A 103 LYS HD3 . 25799 1 1227 . 1 1 103 103 LYS HE2 H 1 2.948 0.02 . 1 . . . A 103 LYS HE2 . 25799 1 1228 . 1 1 103 103 LYS HE3 H 1 2.948 0.02 . 1 . . . A 103 LYS HE3 . 25799 1 1229 . 1 1 103 103 LYS C C 13 175.612 0.4 . 1 . . . A 103 LYS C . 25799 1 1230 . 1 1 103 103 LYS CA C 13 56.917 0.4 . 1 . . . A 103 LYS CA . 25799 1 1231 . 1 1 103 103 LYS CB C 13 32.965 0.4 . 1 . . . A 103 LYS CB . 25799 1 1232 . 1 1 103 103 LYS CG C 13 24.657 0.4 . 1 . . . A 103 LYS CG . 25799 1 1233 . 1 1 103 103 LYS CD C 13 29.809 0.4 . 1 . . . A 103 LYS CD . 25799 1 1234 . 1 1 103 103 LYS CE C 13 42.19 0.4 . 1 . . . A 103 LYS CE . 25799 1 1235 . 1 1 103 103 LYS N N 15 120.369 0.4 . 1 . . . A 103 LYS N . 25799 1 1236 . 1 1 104 104 GLY H H 1 8.561 0.02 . 1 . . . A 104 GLY H . 25799 1 1237 . 1 1 104 104 GLY HA2 H 1 4.488 0.02 . 1 . . . A 104 GLY HA2 . 25799 1 1238 . 1 1 104 104 GLY HA3 H 1 3.88 0.02 . 1 . . . A 104 GLY HA3 . 25799 1 1239 . 1 1 104 104 GLY C C 13 171.555 0.4 . 1 . . . A 104 GLY C . 25799 1 1240 . 1 1 104 104 GLY CA C 13 44.146 0.4 . 1 . . . A 104 GLY CA . 25799 1 1241 . 1 1 104 104 GLY N N 15 113.321 0.4 . 1 . . . A 104 GLY N . 25799 1 1242 . 1 1 105 105 SER H H 1 8.236 0.02 . 1 . . . A 105 SER H . 25799 1 1243 . 1 1 105 105 SER HA H 1 6.027 0.02 . 1 . . . A 105 SER HA . 25799 1 1244 . 1 1 105 105 SER HB2 H 1 3.822 0.02 . 1 . . . A 105 SER HB2 . 25799 1 1245 . 1 1 105 105 SER HB3 H 1 3.672 0.02 . 1 . . . A 105 SER HB3 . 25799 1 1246 . 1 1 105 105 SER C C 13 173.952 0.4 . 1 . . . A 105 SER C . 25799 1 1247 . 1 1 105 105 SER CA C 13 57.367 0.4 . 1 . . . A 105 SER CA . 25799 1 1248 . 1 1 105 105 SER CB C 13 65.117 0.4 . 1 . . . A 105 SER CB . 25799 1 1249 . 1 1 105 105 SER N N 15 113.96 0.4 . 1 . . . A 105 SER N . 25799 1 1250 . 1 1 106 106 TYR H H 1 9.789 0.02 . 1 . . . A 106 TYR H . 25799 1 1251 . 1 1 106 106 TYR HA H 1 5.66 0.02 . 1 . . . A 106 TYR HA . 25799 1 1252 . 1 1 106 106 TYR HB2 H 1 2.854 0.02 . 1 . . . A 106 TYR HB2 . 25799 1 1253 . 1 1 106 106 TYR HB3 H 1 3.312 0.02 . 1 . . . A 106 TYR HB3 . 25799 1 1254 . 1 1 106 106 TYR HD1 H 1 6.931 0.02 . 1 . . . A 106 TYR HD1 . 25799 1 1255 . 1 1 106 106 TYR HD2 H 1 6.931 0.02 . 1 . . . A 106 TYR HD2 . 25799 1 1256 . 1 1 106 106 TYR HE1 H 1 6.591 0.02 . 1 . . . A 106 TYR HE1 . 25799 1 1257 . 1 1 106 106 TYR HE2 H 1 6.591 0.02 . 1 . . . A 106 TYR HE2 . 25799 1 1258 . 1 1 106 106 TYR HH H 1 9.721 0.02 . 1 . . . A 106 TYR HH . 25799 1 1259 . 1 1 106 106 TYR C C 13 174.501 0.4 . 1 . . . A 106 TYR C . 25799 1 1260 . 1 1 106 106 TYR CA C 13 57.725 0.4 . 1 . . . A 106 TYR CA . 25799 1 1261 . 1 1 106 106 TYR CB C 13 43.511 0.4 . 1 . . . A 106 TYR CB . 25799 1 1262 . 1 1 106 106 TYR CD1 C 13 133.036 0.4 . 1 . . . A 106 TYR CD1 . 25799 1 1263 . 1 1 106 106 TYR CE1 C 13 117.393 0.4 . 1 . . . A 106 TYR CE1 . 25799 1 1264 . 1 1 106 106 TYR N N 15 124.183 0.4 . 1 . . . A 106 TYR N . 25799 1 1265 . 1 1 107 107 PHE H H 1 9.693 0.02 . 1 . . . A 107 PHE H . 25799 1 1266 . 1 1 107 107 PHE HA H 1 6.111 0.02 . 1 . . . A 107 PHE HA . 25799 1 1267 . 1 1 107 107 PHE HB2 H 1 3.383 0.02 . 1 . . . A 107 PHE HB2 . 25799 1 1268 . 1 1 107 107 PHE HB3 H 1 3.034 0.02 . 1 . . . A 107 PHE HB3 . 25799 1 1269 . 1 1 107 107 PHE HD1 H 1 6.977 0.02 . 1 . . . A 107 PHE HD1 . 25799 1 1270 . 1 1 107 107 PHE HD2 H 1 6.977 0.02 . 1 . . . A 107 PHE HD2 . 25799 1 1271 . 1 1 107 107 PHE HE1 H 1 7.219 0.02 . 1 . . . A 107 PHE HE1 . 25799 1 1272 . 1 1 107 107 PHE HE2 H 1 7.219 0.02 . 1 . . . A 107 PHE HE2 . 25799 1 1273 . 1 1 107 107 PHE HZ H 1 6.604 0.02 . 1 . . . A 107 PHE HZ . 25799 1 1274 . 1 1 107 107 PHE C C 13 172.01 0.4 . 1 . . . A 107 PHE C . 25799 1 1275 . 1 1 107 107 PHE CA C 13 55.326 0.4 . 1 . . . A 107 PHE CA . 25799 1 1276 . 1 1 107 107 PHE CB C 13 43.308 0.4 . 1 . . . A 107 PHE CB . 25799 1 1277 . 1 1 107 107 PHE CD1 C 13 132.44 0.4 . 1 . . . A 107 PHE CD1 . 25799 1 1278 . 1 1 107 107 PHE CE1 C 13 131.424 0.4 . 1 . . . A 107 PHE CE1 . 25799 1 1279 . 1 1 107 107 PHE CZ C 13 129.156 0.4 . 1 . . . A 107 PHE CZ . 25799 1 1280 . 1 1 107 107 PHE N N 15 117.893 0.4 . 1 . . . A 107 PHE N . 25799 1 1281 . 1 1 108 108 PHE H H 1 8.631 0.02 . 1 . . . A 108 PHE H . 25799 1 1282 . 1 1 108 108 PHE HA H 1 4.691 0.02 . 1 . . . A 108 PHE HA . 25799 1 1283 . 1 1 108 108 PHE HB2 H 1 1.017 0.02 . 1 . . . A 108 PHE HB2 . 25799 1 1284 . 1 1 108 108 PHE HB3 H 1 2.113 0.02 . 1 . . . A 108 PHE HB3 . 25799 1 1285 . 1 1 108 108 PHE HZ H 1 6.423 0.02 . 1 . . . A 108 PHE HZ . 25799 1 1286 . 1 1 108 108 PHE C C 13 173.241 0.4 . 1 . . . A 108 PHE C . 25799 1 1287 . 1 1 108 108 PHE CA C 13 55.691 0.4 . 1 . . . A 108 PHE CA . 25799 1 1288 . 1 1 108 108 PHE CB C 13 40.819 0.4 . 1 . . . A 108 PHE CB . 25799 1 1289 . 1 1 108 108 PHE CZ C 13 128.812 0.4 . 1 . . . A 108 PHE CZ . 25799 1 1290 . 1 1 108 108 PHE N N 15 124.4 0.4 . 1 . . . A 108 PHE N . 25799 1 1291 . 1 1 109 109 ARG H H 1 8.508 0.02 . 1 . . . A 109 ARG H . 25799 1 1292 . 1 1 109 109 ARG HA H 1 5.28 0.02 . 1 . . . A 109 ARG HA . 25799 1 1293 . 1 1 109 109 ARG HB3 H 1 1.653 0.02 . 1 . . . A 109 ARG HB3 . 25799 1 1294 . 1 1 109 109 ARG HG2 H 1 1.48 0.02 . 1 . . . A 109 ARG HG2 . 25799 1 1295 . 1 1 109 109 ARG HG3 H 1 1.027 0.02 . 1 . . . A 109 ARG HG3 . 25799 1 1296 . 1 1 109 109 ARG HD2 H 1 2.739 0.02 . 2 . . . A 109 ARG HD2 . 25799 1 1297 . 1 1 109 109 ARG HD3 H 1 2.626 0.02 . 2 . . . A 109 ARG HD3 . 25799 1 1298 . 1 1 109 109 ARG HE H 1 8.414 0.02 . 1 . . . A 109 ARG HE . 25799 1 1299 . 1 1 109 109 ARG C C 13 171.038 0.4 . 1 . . . A 109 ARG C . 25799 1 1300 . 1 1 109 109 ARG CA C 13 53.557 0.4 . 1 . . . A 109 ARG CA . 25799 1 1301 . 1 1 109 109 ARG CB C 13 34.8 0.4 . 1 . . . A 109 ARG CB . 25799 1 1302 . 1 1 109 109 ARG CG C 13 28.743 0.4 . 1 . . . A 109 ARG CG . 25799 1 1303 . 1 1 109 109 ARG CD C 13 43.825 0.4 . 1 . . . A 109 ARG CD . 25799 1 1304 . 1 1 109 109 ARG CZ C 13 171.404 0.4 . 1 . . . A 109 ARG CZ . 25799 1 1305 . 1 1 109 109 ARG N N 15 128.514 0.4 . 1 . . . A 109 ARG N . 25799 1 1306 . 1 1 109 109 ARG NE N 15 83.995 0.4 . 1 . . . A 109 ARG NE . 25799 1 1307 . 1 1 110 110 LEU H H 1 8.673 0.02 . 1 . . . A 110 LEU H . 25799 1 1308 . 1 1 110 110 LEU HA H 1 4.924 0.02 . 1 . . . A 110 LEU HA . 25799 1 1309 . 1 1 110 110 LEU HB2 H 1 1.387 0.02 . 1 . . . A 110 LEU HB2 . 25799 1 1310 . 1 1 110 110 LEU HB3 H 1 1.778 0.02 . 1 . . . A 110 LEU HB3 . 25799 1 1311 . 1 1 110 110 LEU HG H 1 1.224 0.02 . 1 . . . A 110 LEU HG . 25799 1 1312 . 1 1 110 110 LEU HD11 H 1 0.479 0.02 . 1 . . . A 110 LEU HD11 . 25799 1 1313 . 1 1 110 110 LEU HD12 H 1 0.479 0.02 . 1 . . . A 110 LEU HD12 . 25799 1 1314 . 1 1 110 110 LEU HD13 H 1 0.479 0.02 . 1 . . . A 110 LEU HD13 . 25799 1 1315 . 1 1 110 110 LEU HD21 H 1 0.54 0.02 . 1 . . . A 110 LEU HD21 . 25799 1 1316 . 1 1 110 110 LEU HD22 H 1 0.54 0.02 . 1 . . . A 110 LEU HD22 . 25799 1 1317 . 1 1 110 110 LEU HD23 H 1 0.54 0.02 . 1 . . . A 110 LEU HD23 . 25799 1 1318 . 1 1 110 110 LEU C C 13 175.266 0.4 . 1 . . . A 110 LEU C . 25799 1 1319 . 1 1 110 110 LEU CA C 13 52.235 0.4 . 1 . . . A 110 LEU CA . 25799 1 1320 . 1 1 110 110 LEU CB C 13 47.831 0.4 . 1 . . . A 110 LEU CB . 25799 1 1321 . 1 1 110 110 LEU CG C 13 27.439 0.4 . 1 . . . A 110 LEU CG . 25799 1 1322 . 1 1 110 110 LEU CD1 C 13 24.043 0.4 . 1 . . . A 110 LEU CD1 . 25799 1 1323 . 1 1 110 110 LEU CD2 C 13 27.282 0.4 . 1 . . . A 110 LEU CD2 . 25799 1 1324 . 1 1 110 110 LEU N N 15 127.455 0.4 . 1 . . . A 110 LEU N . 25799 1 1325 . 1 1 111 111 GLU H H 1 9.157 0.02 . 1 . . . A 111 GLU H . 25799 1 1326 . 1 1 111 111 GLU HA H 1 5.107 0.02 . 1 . . . A 111 GLU HA . 25799 1 1327 . 1 1 111 111 GLU HG2 H 1 2.236 0.02 . 1 . . . A 111 GLU HG2 . 25799 1 1328 . 1 1 111 111 GLU HG3 H 1 2.236 0.02 . 1 . . . A 111 GLU HG3 . 25799 1 1329 . 1 1 111 111 GLU C C 13 174.451 0.4 . 1 . . . A 111 GLU C . 25799 1 1330 . 1 1 111 111 GLU CA C 13 55.373 0.4 . 1 . . . A 111 GLU CA . 25799 1 1331 . 1 1 111 111 GLU CG C 13 36.87 0.4 . 1 . . . A 111 GLU CG . 25799 1 1332 . 1 1 111 111 GLU N N 15 122.787 0.4 . 1 . . . A 111 GLU N . 25799 1 1333 . 1 1 112 112 ARG H H 1 9.066 0.02 . 1 . . . A 112 ARG H . 25799 1 1334 . 1 1 112 112 ARG HA H 1 4.654 0.02 . 1 . . . A 112 ARG HA . 25799 1 1335 . 1 1 112 112 ARG HB2 H 1 1.421 0.02 . 2 . . . A 112 ARG HB2 . 25799 1 1336 . 1 1 112 112 ARG HB3 H 1 1.108 0.02 . 2 . . . A 112 ARG HB3 . 25799 1 1337 . 1 1 112 112 ARG HD2 H 1 2.2 0.02 . 2 . . . A 112 ARG HD2 . 25799 1 1338 . 1 1 112 112 ARG HD3 H 1 1.69 0.02 . 2 . . . A 112 ARG HD3 . 25799 1 1339 . 1 1 112 112 ARG HE H 1 6.746 0.02 . 1 . . . A 112 ARG HE . 25799 1 1340 . 1 1 112 112 ARG C C 13 175.184 0.4 . 1 . . . A 112 ARG C . 25799 1 1341 . 1 1 112 112 ARG CA C 13 56.072 0.4 . 1 . . . A 112 ARG CA . 25799 1 1342 . 1 1 112 112 ARG CB C 13 32.561 0.4 . 1 . . . A 112 ARG CB . 25799 1 1343 . 1 1 112 112 ARG CD C 13 43.242 0.4 . 1 . . . A 112 ARG CD . 25799 1 1344 . 1 1 112 112 ARG CZ C 13 170.398 0.4 . 1 . . . A 112 ARG CZ . 25799 1 1345 . 1 1 112 112 ARG N N 15 124.402 0.4 . 1 . . . A 112 ARG N . 25799 1 1346 . 1 1 112 112 ARG NE N 15 85.553 0.4 . 1 . . . A 112 ARG NE . 25799 1 1347 . 1 1 113 113 GLY H H 1 9.811 0.02 . 1 . . . A 113 GLY H . 25799 1 1348 . 1 1 113 113 GLY HA2 H 1 4.315 0.02 . 1 . . . A 113 GLY HA2 . 25799 1 1349 . 1 1 113 113 GLY HA3 H 1 3.721 0.02 . 1 . . . A 113 GLY HA3 . 25799 1 1350 . 1 1 113 113 GLY C C 13 175.879 0.4 . 1 . . . A 113 GLY C . 25799 1 1351 . 1 1 113 113 GLY CA C 13 46.962 0.4 . 1 . . . A 113 GLY CA . 25799 1 1352 . 1 1 113 113 GLY N N 15 117.854 0.4 . 1 . . . A 113 GLY N . 25799 1 1353 . 1 1 114 114 SER H H 1 9.239 0.02 . 1 . . . A 114 SER H . 25799 1 1354 . 1 1 114 114 SER HA H 1 4.524 0.02 . 1 . . . A 114 SER HA . 25799 1 1355 . 1 1 114 114 SER HB2 H 1 4.175 0.02 . 2 . . . A 114 SER HB2 . 25799 1 1356 . 1 1 114 114 SER HB3 H 1 4.008 0.02 . 2 . . . A 114 SER HB3 . 25799 1 1357 . 1 1 114 114 SER C C 13 174.161 0.4 . 1 . . . A 114 SER C . 25799 1 1358 . 1 1 114 114 SER CA C 13 59.209 0.4 . 1 . . . A 114 SER CA . 25799 1 1359 . 1 1 114 114 SER CB C 13 63.833 0.4 . 1 . . . A 114 SER CB . 25799 1 1360 . 1 1 114 114 SER N N 15 122.881 0.4 . 1 . . . A 114 SER N . 25799 1 1361 . 1 1 115 115 MET H H 1 8.576 0.02 . 1 . . . A 115 MET H . 25799 1 1362 . 1 1 115 115 MET HA H 1 4.537 0.02 . 1 . . . A 115 MET HA . 25799 1 1363 . 1 1 115 115 MET HB2 H 1 2.465 0.02 . 1 . . . A 115 MET HB2 . 25799 1 1364 . 1 1 115 115 MET HB3 H 1 2.783 0.02 . 1 . . . A 115 MET HB3 . 25799 1 1365 . 1 1 115 115 MET HG2 H 1 2.325 0.02 . 1 . . . A 115 MET HG2 . 25799 1 1366 . 1 1 115 115 MET HG3 H 1 2.957 0.02 . 1 . . . A 115 MET HG3 . 25799 1 1367 . 1 1 115 115 MET HE1 H 1 2.097 0.02 . 1 . . . A 115 MET HE1 . 25799 1 1368 . 1 1 115 115 MET HE2 H 1 2.097 0.02 . 1 . . . A 115 MET HE2 . 25799 1 1369 . 1 1 115 115 MET HE3 H 1 2.097 0.02 . 1 . . . A 115 MET HE3 . 25799 1 1370 . 1 1 115 115 MET C C 13 174.575 0.4 . 1 . . . A 115 MET C . 25799 1 1371 . 1 1 115 115 MET CA C 13 56.236 0.4 . 1 . . . A 115 MET CA . 25799 1 1372 . 1 1 115 115 MET CB C 13 32.707 0.4 . 1 . . . A 115 MET CB . 25799 1 1373 . 1 1 115 115 MET CG C 13 31.855 0.4 . 1 . . . A 115 MET CG . 25799 1 1374 . 1 1 115 115 MET CE C 13 17.759 0.4 . 1 . . . A 115 MET CE . 25799 1 1375 . 1 1 115 115 MET N N 15 126.422 0.4 . 1 . . . A 115 MET N . 25799 1 1376 . 1 1 116 116 LYS H H 1 8.308 0.02 . 1 . . . A 116 LYS H . 25799 1 1377 . 1 1 116 116 LYS HA H 1 5.21 0.02 . 1 . . . A 116 LYS HA . 25799 1 1378 . 1 1 116 116 LYS HB2 H 1 1.74 0.02 . 2 . . . A 116 LYS HB2 . 25799 1 1379 . 1 1 116 116 LYS HB3 H 1 1.683 0.02 . 2 . . . A 116 LYS HB3 . 25799 1 1380 . 1 1 116 116 LYS HG2 H 1 1.376 0.02 . 2 . . . A 116 LYS HG2 . 25799 1 1381 . 1 1 116 116 LYS HG3 H 1 1.281 0.02 . 2 . . . A 116 LYS HG3 . 25799 1 1382 . 1 1 116 116 LYS HD2 H 1 1.589 0.02 . 1 . . . A 116 LYS HD2 . 25799 1 1383 . 1 1 116 116 LYS HD3 H 1 1.589 0.02 . 1 . . . A 116 LYS HD3 . 25799 1 1384 . 1 1 116 116 LYS HE2 H 1 2.953 0.02 . 1 . . . A 116 LYS HE2 . 25799 1 1385 . 1 1 116 116 LYS HE3 H 1 2.953 0.02 . 1 . . . A 116 LYS HE3 . 25799 1 1386 . 1 1 116 116 LYS C C 13 175.518 0.4 . 1 . . . A 116 LYS C . 25799 1 1387 . 1 1 116 116 LYS CA C 13 54.922 0.4 . 1 . . . A 116 LYS CA . 25799 1 1388 . 1 1 116 116 LYS CB C 13 36.044 0.4 . 1 . . . A 116 LYS CB . 25799 1 1389 . 1 1 116 116 LYS CG C 13 25.415 0.4 . 1 . . . A 116 LYS CG . 25799 1 1390 . 1 1 116 116 LYS CD C 13 29.739 0.4 . 1 . . . A 116 LYS CD . 25799 1 1391 . 1 1 116 116 LYS CE C 13 42.574 0.4 . 1 . . . A 116 LYS CE . 25799 1 1392 . 1 1 116 116 LYS N N 15 126.969 0.4 . 1 . . . A 116 LYS N . 25799 1 1393 . 1 1 117 117 TRP H H 1 9.309 0.02 . 1 . . . A 117 TRP H . 25799 1 1394 . 1 1 117 117 TRP HA H 1 4.428 0.02 . 1 . . . A 117 TRP HA . 25799 1 1395 . 1 1 117 117 TRP HB2 H 1 2.686 0.02 . 2 . . . A 117 TRP HB2 . 25799 1 1396 . 1 1 117 117 TRP HB3 H 1 2.622 0.02 . 2 . . . A 117 TRP HB3 . 25799 1 1397 . 1 1 117 117 TRP HD1 H 1 4.595 0.02 . 1 . . . A 117 TRP HD1 . 25799 1 1398 . 1 1 117 117 TRP HE1 H 1 8.249 0.02 . 1 . . . A 117 TRP HE1 . 25799 1 1399 . 1 1 117 117 TRP HE3 H 1 6.969 0.02 . 1 . . . A 117 TRP HE3 . 25799 1 1400 . 1 1 117 117 TRP HZ2 H 1 5.439 0.02 . 1 . . . A 117 TRP HZ2 . 25799 1 1401 . 1 1 117 117 TRP HZ3 H 1 6.385 0.02 . 1 . . . A 117 TRP HZ3 . 25799 1 1402 . 1 1 117 117 TRP HH2 H 1 5.423 0.02 . 1 . . . A 117 TRP HH2 . 25799 1 1403 . 1 1 117 117 TRP C C 13 175.423 0.4 . 1 . . . A 117 TRP C . 25799 1 1404 . 1 1 117 117 TRP CA C 13 57.436 0.4 . 1 . . . A 117 TRP CA . 25799 1 1405 . 1 1 117 117 TRP CB C 13 33.134 0.4 . 1 . . . A 117 TRP CB . 25799 1 1406 . 1 1 117 117 TRP CD1 C 13 125.147 0.4 . 1 . . . A 117 TRP CD1 . 25799 1 1407 . 1 1 117 117 TRP CE3 C 13 120.038 0.4 . 1 . . . A 117 TRP CE3 . 25799 1 1408 . 1 1 117 117 TRP CZ2 C 13 112.871 0.4 . 1 . . . A 117 TRP CZ2 . 25799 1 1409 . 1 1 117 117 TRP CZ3 C 13 120.099 0.4 . 1 . . . A 117 TRP CZ3 . 25799 1 1410 . 1 1 117 117 TRP CH2 C 13 123.369 0.4 . 1 . . . A 117 TRP CH2 . 25799 1 1411 . 1 1 117 117 TRP N N 15 123.168 0.4 . 1 . . . A 117 TRP N . 25799 1 1412 . 1 1 117 117 TRP NE1 N 15 126.393 0.4 . 1 . . . A 117 TRP NE1 . 25799 1 1413 . 1 1 118 118 SER HA H 1 4.719 0.02 . 1 . . . A 118 SER HA . 25799 1 1414 . 1 1 118 118 SER HB2 H 1 3.504 0.02 . 2 . . . A 118 SER HB2 . 25799 1 1415 . 1 1 118 118 SER HB3 H 1 3.27 0.02 . 2 . . . A 118 SER HB3 . 25799 1 1416 . 1 1 118 118 SER C C 13 173.634 0.4 . 1 . . . A 118 SER C . 25799 1 1417 . 1 1 118 118 SER CA C 13 56.942 0.4 . 1 . . . A 118 SER CA . 25799 1 1418 . 1 1 118 118 SER CB C 13 63.257 0.4 . 1 . . . A 118 SER CB . 25799 1 1419 . 1 1 119 119 TYR H H 1 9.901 0.02 . 1 . . . A 119 TYR H . 25799 1 1420 . 1 1 119 119 TYR HA H 1 4.555 0.02 . 1 . . . A 119 TYR HA . 25799 1 1421 . 1 1 119 119 TYR HB2 H 1 3.701 0.02 . 1 . . . A 119 TYR HB2 . 25799 1 1422 . 1 1 119 119 TYR HB3 H 1 3.313 0.02 . 1 . . . A 119 TYR HB3 . 25799 1 1423 . 1 1 119 119 TYR HD1 H 1 7.627 0.02 . 1 . . . A 119 TYR HD1 . 25799 1 1424 . 1 1 119 119 TYR HD2 H 1 7.627 0.02 . 1 . . . A 119 TYR HD2 . 25799 1 1425 . 1 1 119 119 TYR HE1 H 1 6.874 0.02 . 1 . . . A 119 TYR HE1 . 25799 1 1426 . 1 1 119 119 TYR HE2 H 1 6.874 0.02 . 1 . . . A 119 TYR HE2 . 25799 1 1427 . 1 1 119 119 TYR HH H 1 7.44 0.02 . 1 . . . A 119 TYR HH . 25799 1 1428 . 1 1 119 119 TYR C C 13 173.738 0.4 . 1 . . . A 119 TYR C . 25799 1 1429 . 1 1 119 119 TYR CA C 13 58.852 0.4 . 1 . . . A 119 TYR CA . 25799 1 1430 . 1 1 119 119 TYR CB C 13 35.73 0.4 . 1 . . . A 119 TYR CB . 25799 1 1431 . 1 1 119 119 TYR CD1 C 13 135.191 0.4 . 1 . . . A 119 TYR CD1 . 25799 1 1432 . 1 1 119 119 TYR CE1 C 13 118.272 0.4 . 1 . . . A 119 TYR CE1 . 25799 1 1433 . 1 1 119 119 TYR N N 15 127.888 0.4 . 1 . . . A 119 TYR N . 25799 1 1434 . 1 1 120 120 LYS H H 1 7.427 0.02 . 1 . . . A 120 LYS H . 25799 1 1435 . 1 1 120 120 LYS HA H 1 4.504 0.02 . 1 . . . A 120 LYS HA . 25799 1 1436 . 1 1 120 120 LYS HB2 H 1 1.344 0.02 . 2 . . . A 120 LYS HB2 . 25799 1 1437 . 1 1 120 120 LYS HB3 H 1 1.033 0.02 . 2 . . . A 120 LYS HB3 . 25799 1 1438 . 1 1 120 120 LYS HG2 H 1 0.793 0.02 . 2 . . . A 120 LYS HG2 . 25799 1 1439 . 1 1 120 120 LYS HG3 H 1 0.665 0.02 . 2 . . . A 120 LYS HG3 . 25799 1 1440 . 1 1 120 120 LYS HD2 H 1 0.712 0.02 . 2 . . . A 120 LYS HD2 . 25799 1 1441 . 1 1 120 120 LYS HD3 H 1 0.63 0.02 . 2 . . . A 120 LYS HD3 . 25799 1 1442 . 1 1 120 120 LYS HE2 H 1 2.226 0.02 . 1 . . . A 120 LYS HE2 . 25799 1 1443 . 1 1 120 120 LYS HE3 H 1 2.226 0.02 . 1 . . . A 120 LYS HE3 . 25799 1 1444 . 1 1 120 120 LYS C C 13 175.312 0.4 . 1 . . . A 120 LYS C . 25799 1 1445 . 1 1 120 120 LYS CA C 13 54.187 0.4 . 1 . . . A 120 LYS CA . 25799 1 1446 . 1 1 120 120 LYS CB C 13 35.614 0.4 . 1 . . . A 120 LYS CB . 25799 1 1447 . 1 1 120 120 LYS CG C 13 24.321 0.4 . 1 . . . A 120 LYS CG . 25799 1 1448 . 1 1 120 120 LYS CD C 13 28.8 0.4 . 1 . . . A 120 LYS CD . 25799 1 1449 . 1 1 120 120 LYS CE C 13 41.038 0.4 . 1 . . . A 120 LYS CE . 25799 1 1450 . 1 1 120 120 LYS N N 15 123.296 0.4 . 1 . . . A 120 LYS N . 25799 1 1451 . 1 1 121 121 SER H H 1 8.486 0.02 . 1 . . . A 121 SER H . 25799 1 1452 . 1 1 121 121 SER HA H 1 4.563 0.02 . 1 . . . A 121 SER HA . 25799 1 1453 . 1 1 121 121 SER HB2 H 1 4.063 0.02 . 1 . . . A 121 SER HB2 . 25799 1 1454 . 1 1 121 121 SER HB3 H 1 3.82 0.02 . 1 . . . A 121 SER HB3 . 25799 1 1455 . 1 1 121 121 SER C C 13 174.024 0.4 . 1 . . . A 121 SER C . 25799 1 1456 . 1 1 121 121 SER CA C 13 59.922 0.4 . 1 . . . A 121 SER CA . 25799 1 1457 . 1 1 121 121 SER CB C 13 63.504 0.4 . 1 . . . A 121 SER CB . 25799 1 1458 . 1 1 121 121 SER N N 15 120.649 0.4 . 1 . . . A 121 SER N . 25799 1 1459 . 1 1 122 122 GLN H H 1 9.1 0.02 . 1 . . . A 122 GLN H . 25799 1 1460 . 1 1 122 122 GLN HA H 1 4.572 0.02 . 1 . . . A 122 GLN HA . 25799 1 1461 . 1 1 122 122 GLN HB2 H 1 2.073 0.02 . 1 . . . A 122 GLN HB2 . 25799 1 1462 . 1 1 122 122 GLN HB3 H 1 2.307 0.02 . 1 . . . A 122 GLN HB3 . 25799 1 1463 . 1 1 122 122 GLN HG2 H 1 2.477 0.02 . 2 . . . A 122 GLN HG2 . 25799 1 1464 . 1 1 122 122 GLN HG3 H 1 2.235 0.02 . 2 . . . A 122 GLN HG3 . 25799 1 1465 . 1 1 122 122 GLN HE21 H 1 7.463 0.02 . 2 . . . A 122 GLN HE21 . 25799 1 1466 . 1 1 122 122 GLN HE22 H 1 6.757 0.02 . 2 . . . A 122 GLN HE22 . 25799 1 1467 . 1 1 122 122 GLN C C 13 174.458 0.4 . 1 . . . A 122 GLN C . 25799 1 1468 . 1 1 122 122 GLN CA C 13 55.334 0.4 . 1 . . . A 122 GLN CA . 25799 1 1469 . 1 1 122 122 GLN CB C 13 31.669 0.4 . 1 . . . A 122 GLN CB . 25799 1 1470 . 1 1 122 122 GLN CG C 13 33.221 0.4 . 1 . . . A 122 GLN CG . 25799 1 1471 . 1 1 122 122 GLN N N 15 122.082 0.4 . 1 . . . A 122 GLN N . 25799 1 1472 . 1 1 122 122 GLN NE2 N 15 112.191 0.4 . 1 . . . A 122 GLN NE2 . 25799 1 1473 . 1 1 123 123 LEU HA H 1 3.962 0.02 . 1 . . . A 123 LEU HA . 25799 1 1474 . 1 1 123 123 LEU HB2 H 1 1.543 0.02 . 1 . . . A 123 LEU HB2 . 25799 1 1475 . 1 1 123 123 LEU HB3 H 1 1.92 0.02 . 1 . . . A 123 LEU HB3 . 25799 1 1476 . 1 1 123 123 LEU HG H 1 1.553 0.02 . 1 . . . A 123 LEU HG . 25799 1 1477 . 1 1 123 123 LEU HD11 H 1 0.761 0.02 . 1 . . . A 123 LEU HD11 . 25799 1 1478 . 1 1 123 123 LEU HD12 H 1 0.761 0.02 . 1 . . . A 123 LEU HD12 . 25799 1 1479 . 1 1 123 123 LEU HD13 H 1 0.761 0.02 . 1 . . . A 123 LEU HD13 . 25799 1 1480 . 1 1 123 123 LEU HD21 H 1 0.862 0.02 . 1 . . . A 123 LEU HD21 . 25799 1 1481 . 1 1 123 123 LEU HD22 H 1 0.862 0.02 . 1 . . . A 123 LEU HD22 . 25799 1 1482 . 1 1 123 123 LEU HD23 H 1 0.862 0.02 . 1 . . . A 123 LEU HD23 . 25799 1 1483 . 1 1 123 123 LEU C C 13 177.399 0.4 . 1 . . . A 123 LEU C . 25799 1 1484 . 1 1 123 123 LEU CA C 13 57.401 0.4 . 1 . . . A 123 LEU CA . 25799 1 1485 . 1 1 123 123 LEU CB C 13 39.719 0.4 . 1 . . . A 123 LEU CB . 25799 1 1486 . 1 1 123 123 LEU CG C 13 27.153 0.4 . 1 . . . A 123 LEU CG . 25799 1 1487 . 1 1 123 123 LEU CD1 C 13 24.757 0.4 . 1 . . . A 123 LEU CD1 . 25799 1 1488 . 1 1 123 123 LEU CD2 C 13 23.415 0.4 . 1 . . . A 123 LEU CD2 . 25799 1 1489 . 1 1 124 124 ASN H H 1 8.671 0.02 . 1 . . . A 124 ASN H . 25799 1 1490 . 1 1 124 124 ASN HA H 1 4.843 0.02 . 1 . . . A 124 ASN HA . 25799 1 1491 . 1 1 124 124 ASN HB2 H 1 2.994 0.02 . 1 . . . A 124 ASN HB2 . 25799 1 1492 . 1 1 124 124 ASN HB3 H 1 3.054 0.02 . 1 . . . A 124 ASN HB3 . 25799 1 1493 . 1 1 124 124 ASN HD21 H 1 7.743 0.02 . 1 . . . A 124 ASN HD21 . 25799 1 1494 . 1 1 124 124 ASN HD22 H 1 7.087 0.02 . 1 . . . A 124 ASN HD22 . 25799 1 1495 . 1 1 124 124 ASN C C 13 174.417 0.4 . 1 . . . A 124 ASN C . 25799 1 1496 . 1 1 124 124 ASN CA C 13 53.675 0.4 . 1 . . . A 124 ASN CA . 25799 1 1497 . 1 1 124 124 ASN CB C 13 38.326 0.4 . 1 . . . A 124 ASN CB . 25799 1 1498 . 1 1 124 124 ASN N N 15 117.835 0.4 . 1 . . . A 124 ASN N . 25799 1 1499 . 1 1 124 124 ASN ND2 N 15 113.518 0.4 . 1 . . . A 124 ASN ND2 . 25799 1 1500 . 1 1 125 125 TYR H H 1 8.428 0.02 . 1 . . . A 125 TYR H . 25799 1 1501 . 1 1 125 125 TYR HA H 1 4.927 0.02 . 1 . . . A 125 TYR HA . 25799 1 1502 . 1 1 125 125 TYR HB2 H 1 3.386 0.02 . 1 . . . A 125 TYR HB2 . 25799 1 1503 . 1 1 125 125 TYR HB3 H 1 3.235 0.02 . 1 . . . A 125 TYR HB3 . 25799 1 1504 . 1 1 125 125 TYR HD1 H 1 7.472 0.02 . 1 . . . A 125 TYR HD1 . 25799 1 1505 . 1 1 125 125 TYR HD2 H 1 7.472 0.02 . 1 . . . A 125 TYR HD2 . 25799 1 1506 . 1 1 125 125 TYR HE1 H 1 7.183 0.02 . 1 . . . A 125 TYR HE1 . 25799 1 1507 . 1 1 125 125 TYR HE2 H 1 7.183 0.02 . 1 . . . A 125 TYR HE2 . 25799 1 1508 . 1 1 125 125 TYR C C 13 173.285 0.4 . 1 . . . A 125 TYR C . 25799 1 1509 . 1 1 125 125 TYR CA C 13 57.82 0.4 . 1 . . . A 125 TYR CA . 25799 1 1510 . 1 1 125 125 TYR CB C 13 40.032 0.4 . 1 . . . A 125 TYR CB . 25799 1 1511 . 1 1 125 125 TYR CD1 C 13 134.087 0.4 . 1 . . . A 125 TYR CD1 . 25799 1 1512 . 1 1 125 125 TYR CE1 C 13 118.839 0.4 . 1 . . . A 125 TYR CE1 . 25799 1 1513 . 1 1 125 125 TYR N N 15 122.219 0.4 . 1 . . . A 125 TYR N . 25799 1 1514 . 1 1 126 126 LYS H H 1 8.559 0.02 . 1 . . . A 126 LYS H . 25799 1 1515 . 1 1 126 126 LYS HA H 1 4.625 0.02 . 1 . . . A 126 LYS HA . 25799 1 1516 . 1 1 126 126 LYS HB2 H 1 1.669 0.02 . 1 . . . A 126 LYS HB2 . 25799 1 1517 . 1 1 126 126 LYS HB3 H 1 1.76 0.02 . 1 . . . A 126 LYS HB3 . 25799 1 1518 . 1 1 126 126 LYS HG2 H 1 1.408 0.02 . 1 . . . A 126 LYS HG2 . 25799 1 1519 . 1 1 126 126 LYS HG3 H 1 1.354 0.02 . 1 . . . A 126 LYS HG3 . 25799 1 1520 . 1 1 126 126 LYS HD2 H 1 1.703 0.02 . 1 . . . A 126 LYS HD2 . 25799 1 1521 . 1 1 126 126 LYS HD3 H 1 1.703 0.02 . 1 . . . A 126 LYS HD3 . 25799 1 1522 . 1 1 126 126 LYS HE2 H 1 3.019 0.02 . 1 . . . A 126 LYS HE2 . 25799 1 1523 . 1 1 126 126 LYS HE3 H 1 3.019 0.02 . 1 . . . A 126 LYS HE3 . 25799 1 1524 . 1 1 126 126 LYS C C 13 174.591 0.4 . 1 . . . A 126 LYS C . 25799 1 1525 . 1 1 126 126 LYS CA C 13 54.156 0.4 . 1 . . . A 126 LYS CA . 25799 1 1526 . 1 1 126 126 LYS CB C 13 34.189 0.4 . 1 . . . A 126 LYS CB . 25799 1 1527 . 1 1 126 126 LYS CG C 13 24.784 0.4 . 1 . . . A 126 LYS CG . 25799 1 1528 . 1 1 126 126 LYS CD C 13 29.031 0.4 . 1 . . . A 126 LYS CD . 25799 1 1529 . 1 1 126 126 LYS CE C 13 42.357 0.4 . 1 . . . A 126 LYS CE . 25799 1 1530 . 1 1 126 126 LYS N N 15 130.104 0.4 . 1 . . . A 126 LYS N . 25799 1 1531 . 1 1 127 127 THR H H 1 8.092 0.02 . 1 . . . A 127 THR H . 25799 1 1532 . 1 1 127 127 THR HA H 1 4.7 0.02 . 1 . . . A 127 THR HA . 25799 1 1533 . 1 1 127 127 THR HB H 1 3.929 0.02 . 1 . . . A 127 THR HB . 25799 1 1534 . 1 1 127 127 THR HG21 H 1 1.044 0.02 . 1 . . . A 127 THR HG21 . 25799 1 1535 . 1 1 127 127 THR HG22 H 1 1.044 0.02 . 1 . . . A 127 THR HG22 . 25799 1 1536 . 1 1 127 127 THR HG23 H 1 1.044 0.02 . 1 . . . A 127 THR HG23 . 25799 1 1537 . 1 1 127 127 THR C C 13 173.035 0.4 . 1 . . . A 127 THR C . 25799 1 1538 . 1 1 127 127 THR CA C 13 58.853 0.4 . 1 . . . A 127 THR CA . 25799 1 1539 . 1 1 127 127 THR CB C 13 69.165 0.4 . 1 . . . A 127 THR CB . 25799 1 1540 . 1 1 127 127 THR CG2 C 13 18.647 0.4 . 1 . . . A 127 THR CG2 . 25799 1 1541 . 1 1 127 127 THR N N 15 119.66 0.4 . 1 . . . A 127 THR N . 25799 1 1542 . 1 1 128 128 LYS H H 1 8.532 0.02 . 1 . . . A 128 LYS H . 25799 1 1543 . 1 1 128 128 LYS HA H 1 4.712 0.02 . 1 . . . A 128 LYS HA . 25799 1 1544 . 1 1 128 128 LYS HB2 H 1 1.837 0.02 . 1 . . . A 128 LYS HB2 . 25799 1 1545 . 1 1 128 128 LYS HB3 H 1 1.709 0.02 . 1 . . . A 128 LYS HB3 . 25799 1 1546 . 1 1 128 128 LYS HG2 H 1 1.689 0.02 . 1 . . . A 128 LYS HG2 . 25799 1 1547 . 1 1 128 128 LYS HG3 H 1 1.504 0.02 . 1 . . . A 128 LYS HG3 . 25799 1 1548 . 1 1 128 128 LYS HD2 H 1 1.947 0.02 . 1 . . . A 128 LYS HD2 . 25799 1 1549 . 1 1 128 128 LYS HD3 H 1 1.89 0.02 . 1 . . . A 128 LYS HD3 . 25799 1 1550 . 1 1 128 128 LYS HE2 H 1 3.166 0.02 . 1 . . . A 128 LYS HE2 . 25799 1 1551 . 1 1 128 128 LYS HE3 H 1 3.166 0.02 . 1 . . . A 128 LYS HE3 . 25799 1 1552 . 1 1 128 128 LYS C C 13 174.33 0.4 . 1 . . . A 128 LYS C . 25799 1 1553 . 1 1 128 128 LYS CA C 13 55.654 0.4 . 1 . . . A 128 LYS CA . 25799 1 1554 . 1 1 128 128 LYS CB C 13 36.077 0.4 . 1 . . . A 128 LYS CB . 25799 1 1555 . 1 1 128 128 LYS CG C 13 26.24 0.4 . 1 . . . A 128 LYS CG . 25799 1 1556 . 1 1 128 128 LYS CD C 13 29.623 0.4 . 1 . . . A 128 LYS CD . 25799 1 1557 . 1 1 128 128 LYS CE C 13 42.736 0.4 . 1 . . . A 128 LYS CE . 25799 1 1558 . 1 1 128 128 LYS N N 15 123.436 0.4 . 1 . . . A 128 LYS N . 25799 1 1559 . 1 1 129 129 GLN H H 1 8.456 0.02 . 1 . . . A 129 GLN H . 25799 1 1560 . 1 1 129 129 GLN HA H 1 4.916 0.02 . 1 . . . A 129 GLN HA . 25799 1 1561 . 1 1 129 129 GLN HB2 H 1 2.184 0.02 . 1 . . . A 129 GLN HB2 . 25799 1 1562 . 1 1 129 129 GLN HB3 H 1 2.555 0.02 . 1 . . . A 129 GLN HB3 . 25799 1 1563 . 1 1 129 129 GLN HG2 H 1 2.691 0.02 . 1 . . . A 129 GLN HG2 . 25799 1 1564 . 1 1 129 129 GLN HG3 H 1 2.583 0.02 . 1 . . . A 129 GLN HG3 . 25799 1 1565 . 1 1 129 129 GLN HE21 H 1 7.257 0.02 . 1 . . . A 129 GLN HE21 . 25799 1 1566 . 1 1 129 129 GLN HE22 H 1 6.778 0.02 . 1 . . . A 129 GLN HE22 . 25799 1 1567 . 1 1 129 129 GLN C C 13 173.456 0.4 . 1 . . . A 129 GLN C . 25799 1 1568 . 1 1 129 129 GLN CA C 13 54.728 0.4 . 1 . . . A 129 GLN CA . 25799 1 1569 . 1 1 129 129 GLN CB C 13 31.994 0.4 . 1 . . . A 129 GLN CB . 25799 1 1570 . 1 1 129 129 GLN CG C 13 35.304 0.4 . 1 . . . A 129 GLN CG . 25799 1 1571 . 1 1 129 129 GLN N N 15 117.883 0.4 . 1 . . . A 129 GLN N . 25799 1 1572 . 1 1 129 129 GLN NE2 N 15 109.687 0.4 . 1 . . . A 129 GLN NE2 . 25799 1 1573 . 1 1 130 130 LEU H H 1 8.322 0.02 . 1 . . . A 130 LEU H . 25799 1 1574 . 1 1 130 130 LEU HA H 1 4.931 0.02 . 1 . . . A 130 LEU HA . 25799 1 1575 . 1 1 130 130 LEU HB2 H 1 1.383 0.02 . 1 . . . A 130 LEU HB2 . 25799 1 1576 . 1 1 130 130 LEU HB3 H 1 1.941 0.02 . 1 . . . A 130 LEU HB3 . 25799 1 1577 . 1 1 130 130 LEU HG H 1 1.277 0.02 . 1 . . . A 130 LEU HG . 25799 1 1578 . 1 1 130 130 LEU HD11 H 1 0.741 0.02 . 1 . . . A 130 LEU HD11 . 25799 1 1579 . 1 1 130 130 LEU HD12 H 1 0.741 0.02 . 1 . . . A 130 LEU HD12 . 25799 1 1580 . 1 1 130 130 LEU HD13 H 1 0.741 0.02 . 1 . . . A 130 LEU HD13 . 25799 1 1581 . 1 1 130 130 LEU HD21 H 1 0.026 0.02 . 1 . . . A 130 LEU HD21 . 25799 1 1582 . 1 1 130 130 LEU HD22 H 1 0.026 0.02 . 1 . . . A 130 LEU HD22 . 25799 1 1583 . 1 1 130 130 LEU HD23 H 1 0.026 0.02 . 1 . . . A 130 LEU HD23 . 25799 1 1584 . 1 1 130 130 LEU C C 13 175.997 0.4 . 1 . . . A 130 LEU C . 25799 1 1585 . 1 1 130 130 LEU CA C 13 54.288 0.4 . 1 . . . A 130 LEU CA . 25799 1 1586 . 1 1 130 130 LEU CB C 13 45.997 0.4 . 1 . . . A 130 LEU CB . 25799 1 1587 . 1 1 130 130 LEU CG C 13 27.93 0.4 . 1 . . . A 130 LEU CG . 25799 1 1588 . 1 1 130 130 LEU CD1 C 13 24.31 0.4 . 1 . . . A 130 LEU CD1 . 25799 1 1589 . 1 1 130 130 LEU CD2 C 13 25.696 0.4 . 1 . . . A 130 LEU CD2 . 25799 1 1590 . 1 1 130 130 LEU N N 15 121.645 0.4 . 1 . . . A 130 LEU N . 25799 1 1591 . 1 1 131 131 SER H H 1 8.668 0.02 . 1 . . . A 131 SER H . 25799 1 1592 . 1 1 131 131 SER HA H 1 5.537 0.02 . 1 . . . A 131 SER HA . 25799 1 1593 . 1 1 131 131 SER HB2 H 1 4.088 0.02 . 1 . . . A 131 SER HB2 . 25799 1 1594 . 1 1 131 131 SER HB3 H 1 3.908 0.02 . 1 . . . A 131 SER HB3 . 25799 1 1595 . 1 1 131 131 SER C C 13 172.073 0.4 . 1 . . . A 131 SER C . 25799 1 1596 . 1 1 131 131 SER CA C 13 57.869 0.4 . 1 . . . A 131 SER CA . 25799 1 1597 . 1 1 131 131 SER CB C 13 64.657 0.4 . 1 . . . A 131 SER CB . 25799 1 1598 . 1 1 131 131 SER N N 15 123.043 0.4 . 1 . . . A 131 SER N . 25799 1 1599 . 1 1 132 132 VAL H H 1 9.271 0.02 . 1 . . . A 132 VAL H . 25799 1 1600 . 1 1 132 132 VAL HA H 1 4.719 0.02 . 1 . . . A 132 VAL HA . 25799 1 1601 . 1 1 132 132 VAL HB H 1 2.298 0.02 . 1 . . . A 132 VAL HB . 25799 1 1602 . 1 1 132 132 VAL HG11 H 1 0.536 0.02 . 1 . . . A 132 VAL HG11 . 25799 1 1603 . 1 1 132 132 VAL HG12 H 1 0.536 0.02 . 1 . . . A 132 VAL HG12 . 25799 1 1604 . 1 1 132 132 VAL HG13 H 1 0.536 0.02 . 1 . . . A 132 VAL HG13 . 25799 1 1605 . 1 1 132 132 VAL HG21 H 1 0.598 0.02 . 1 . . . A 132 VAL HG21 . 25799 1 1606 . 1 1 132 132 VAL HG22 H 1 0.598 0.02 . 1 . . . A 132 VAL HG22 . 25799 1 1607 . 1 1 132 132 VAL HG23 H 1 0.598 0.02 . 1 . . . A 132 VAL HG23 . 25799 1 1608 . 1 1 132 132 VAL C C 13 175.66 0.4 . 1 . . . A 132 VAL C . 25799 1 1609 . 1 1 132 132 VAL CA C 13 60.903 0.4 . 1 . . . A 132 VAL CA . 25799 1 1610 . 1 1 132 132 VAL CB C 13 33.956 0.4 . 1 . . . A 132 VAL CB . 25799 1 1611 . 1 1 132 132 VAL CG1 C 13 20.877 0.4 . 1 . . . A 132 VAL CG1 . 25799 1 1612 . 1 1 132 132 VAL CG2 C 13 21.127 0.4 . 1 . . . A 132 VAL CG2 . 25799 1 1613 . 1 1 132 132 VAL N N 15 124.903 0.4 . 1 . . . A 132 VAL N . 25799 1 1614 . 1 1 133 133 PHE H H 1 9.479 0.02 . 1 . . . A 133 PHE H . 25799 1 1615 . 1 1 133 133 PHE HA H 1 4.618 0.02 . 1 . . . A 133 PHE HA . 25799 1 1616 . 1 1 133 133 PHE HB2 H 1 2.97 0.02 . 1 . . . A 133 PHE HB2 . 25799 1 1617 . 1 1 133 133 PHE HB3 H 1 3.123 0.02 . 1 . . . A 133 PHE HB3 . 25799 1 1618 . 1 1 133 133 PHE HD1 H 1 7.225 0.02 . 1 . . . A 133 PHE HD1 . 25799 1 1619 . 1 1 133 133 PHE HD2 H 1 7.225 0.02 . 1 . . . A 133 PHE HD2 . 25799 1 1620 . 1 1 133 133 PHE HE1 H 1 7.358 0.02 . 1 . . . A 133 PHE HE1 . 25799 1 1621 . 1 1 133 133 PHE HE2 H 1 7.358 0.02 . 1 . . . A 133 PHE HE2 . 25799 1 1622 . 1 1 133 133 PHE HZ H 1 7.347 0.02 . 1 . . . A 133 PHE HZ . 25799 1 1623 . 1 1 133 133 PHE C C 13 173.608 0.4 . 1 . . . A 133 PHE C . 25799 1 1624 . 1 1 133 133 PHE CA C 13 57.629 0.4 . 1 . . . A 133 PHE CA . 25799 1 1625 . 1 1 133 133 PHE CB C 13 41.242 0.4 . 1 . . . A 133 PHE CB . 25799 1 1626 . 1 1 133 133 PHE CD2 C 13 131.599 0.4 . 1 . . . A 133 PHE CD2 . 25799 1 1627 . 1 1 133 133 PHE CE2 C 13 131.636 0.4 . 1 . . . A 133 PHE CE2 . 25799 1 1628 . 1 1 133 133 PHE CZ C 13 129.869 0.4 . 1 . . . A 133 PHE CZ . 25799 1 1629 . 1 1 133 133 PHE N N 15 130.374 0.4 . 1 . . . A 133 PHE N . 25799 1 1630 . 1 1 134 134 VAL H H 1 6.74 0.02 . 1 . . . A 134 VAL H . 25799 1 1631 . 1 1 134 134 VAL HA H 1 5.328 0.02 . 1 . . . A 134 VAL HA . 25799 1 1632 . 1 1 134 134 VAL HB H 1 1.715 0.02 . 1 . . . A 134 VAL HB . 25799 1 1633 . 1 1 134 134 VAL HG11 H 1 0.574 0.02 . 1 . . . A 134 VAL HG11 . 25799 1 1634 . 1 1 134 134 VAL HG12 H 1 0.574 0.02 . 1 . . . A 134 VAL HG12 . 25799 1 1635 . 1 1 134 134 VAL HG13 H 1 0.574 0.02 . 1 . . . A 134 VAL HG13 . 25799 1 1636 . 1 1 134 134 VAL HG21 H 1 0.746 0.02 . 1 . . . A 134 VAL HG21 . 25799 1 1637 . 1 1 134 134 VAL HG22 H 1 0.746 0.02 . 1 . . . A 134 VAL HG22 . 25799 1 1638 . 1 1 134 134 VAL HG23 H 1 0.746 0.02 . 1 . . . A 134 VAL HG23 . 25799 1 1639 . 1 1 134 134 VAL C C 13 176.274 0.4 . 1 . . . A 134 VAL C . 25799 1 1640 . 1 1 134 134 VAL CA C 13 60.048 0.4 . 1 . . . A 134 VAL CA . 25799 1 1641 . 1 1 134 134 VAL CB C 13 33.684 0.4 . 1 . . . A 134 VAL CB . 25799 1 1642 . 1 1 134 134 VAL CG1 C 13 20.138 0.4 . 1 . . . A 134 VAL CG1 . 25799 1 1643 . 1 1 134 134 VAL CG2 C 13 19.931 0.4 . 1 . . . A 134 VAL CG2 . 25799 1 1644 . 1 1 134 134 VAL N N 15 124.139 0.4 . 1 . . . A 134 VAL N . 25799 1 1645 . 1 1 135 135 THR H H 1 8.79 0.02 . 1 . . . A 135 THR H . 25799 1 1646 . 1 1 135 135 THR HA H 1 4.446 0.02 . 1 . . . A 135 THR HA . 25799 1 1647 . 1 1 135 135 THR HB H 1 4.177 0.02 . 1 . . . A 135 THR HB . 25799 1 1648 . 1 1 135 135 THR HG21 H 1 1.14 0.02 . 1 . . . A 135 THR HG21 . 25799 1 1649 . 1 1 135 135 THR HG22 H 1 1.14 0.02 . 1 . . . A 135 THR HG22 . 25799 1 1650 . 1 1 135 135 THR HG23 H 1 1.14 0.02 . 1 . . . A 135 THR HG23 . 25799 1 1651 . 1 1 135 135 THR C C 13 173.291 0.4 . 1 . . . A 135 THR C . 25799 1 1652 . 1 1 135 135 THR CA C 13 60.561 0.4 . 1 . . . A 135 THR CA . 25799 1 1653 . 1 1 135 135 THR CB C 13 69.938 0.4 . 1 . . . A 135 THR CB . 25799 1 1654 . 1 1 135 135 THR CG2 C 13 22.043 0.4 . 1 . . . A 135 THR CG2 . 25799 1 1655 . 1 1 135 135 THR N N 15 122.241 0.4 . 1 . . . A 135 THR N . 25799 1 1656 . 1 1 136 136 ALA H H 1 8.463 0.02 . 1 . . . A 136 ALA H . 25799 1 1657 . 1 1 136 136 ALA HA H 1 4.493 0.02 . 1 . . . A 136 ALA HA . 25799 1 1658 . 1 1 136 136 ALA HB1 H 1 1.392 0.02 . 1 . . . A 136 ALA HB1 . 25799 1 1659 . 1 1 136 136 ALA HB2 H 1 1.392 0.02 . 1 . . . A 136 ALA HB2 . 25799 1 1660 . 1 1 136 136 ALA HB3 H 1 1.392 0.02 . 1 . . . A 136 ALA HB3 . 25799 1 1661 . 1 1 136 136 ALA C C 13 177.975 0.4 . 1 . . . A 136 ALA C . 25799 1 1662 . 1 1 136 136 ALA CA C 13 51.846 0.4 . 1 . . . A 136 ALA CA . 25799 1 1663 . 1 1 136 136 ALA CB C 13 20.226 0.4 . 1 . . . A 136 ALA CB . 25799 1 1664 . 1 1 136 136 ALA N N 15 125.226 0.4 . 1 . . . A 136 ALA N . 25799 1 1665 . 1 1 137 137 LEU H H 1 8.806 0.02 . 1 . . . A 137 LEU H . 25799 1 1666 . 1 1 137 137 LEU HA H 1 4.345 0.02 . 1 . . . A 137 LEU HA . 25799 1 1667 . 1 1 137 137 LEU HB2 H 1 1.563 0.02 . 1 . . . A 137 LEU HB2 . 25799 1 1668 . 1 1 137 137 LEU HB3 H 1 1.6 0.02 . 1 . . . A 137 LEU HB3 . 25799 1 1669 . 1 1 137 137 LEU HG H 1 1.552 0.02 . 1 . . . A 137 LEU HG . 25799 1 1670 . 1 1 137 137 LEU HD11 H 1 0.901 0.02 . 1 . . . A 137 LEU HD11 . 25799 1 1671 . 1 1 137 137 LEU HD12 H 1 0.901 0.02 . 1 . . . A 137 LEU HD12 . 25799 1 1672 . 1 1 137 137 LEU HD13 H 1 0.901 0.02 . 1 . . . A 137 LEU HD13 . 25799 1 1673 . 1 1 137 137 LEU HD21 H 1 0.869 0.02 . 1 . . . A 137 LEU HD21 . 25799 1 1674 . 1 1 137 137 LEU HD22 H 1 0.869 0.02 . 1 . . . A 137 LEU HD22 . 25799 1 1675 . 1 1 137 137 LEU HD23 H 1 0.869 0.02 . 1 . . . A 137 LEU HD23 . 25799 1 1676 . 1 1 137 137 LEU C C 13 177.599 0.4 . 1 . . . A 137 LEU C . 25799 1 1677 . 1 1 137 137 LEU CA C 13 55.623 0.4 . 1 . . . A 137 LEU CA . 25799 1 1678 . 1 1 137 137 LEU CB C 13 42.373 0.4 . 1 . . . A 137 LEU CB . 25799 1 1679 . 1 1 137 137 LEU CG C 13 27.167 0.4 . 1 . . . A 137 LEU CG . 25799 1 1680 . 1 1 137 137 LEU CD1 C 13 24.626 0.4 . 1 . . . A 137 LEU CD1 . 25799 1 1681 . 1 1 137 137 LEU CD2 C 13 24.292 0.4 . 1 . . . A 137 LEU CD2 . 25799 1 1682 . 1 1 137 137 LEU N N 15 122.801 0.4 . 1 . . . A 137 LEU N . 25799 1 1683 . 1 1 138 138 THR H H 1 8.226 0.02 . 1 . . . A 138 THR H . 25799 1 1684 . 1 1 138 138 THR HA H 1 4.322 0.02 . 1 . . . A 138 THR HA . 25799 1 1685 . 1 1 138 138 THR HB H 1 4.194 0.02 . 1 . . . A 138 THR HB . 25799 1 1686 . 1 1 138 138 THR HG21 H 1 1.158 0.02 . 1 . . . A 138 THR HG21 . 25799 1 1687 . 1 1 138 138 THR HG22 H 1 1.158 0.02 . 1 . . . A 138 THR HG22 . 25799 1 1688 . 1 1 138 138 THR HG23 H 1 1.158 0.02 . 1 . . . A 138 THR HG23 . 25799 1 1689 . 1 1 138 138 THR C C 13 174.282 0.4 . 1 . . . A 138 THR C . 25799 1 1690 . 1 1 138 138 THR CA C 13 61.571 0.4 . 1 . . . A 138 THR CA . 25799 1 1691 . 1 1 138 138 THR CB C 13 69.935 0.4 . 1 . . . A 138 THR CB . 25799 1 1692 . 1 1 138 138 THR CG2 C 13 21.483 0.4 . 1 . . . A 138 THR CG2 . 25799 1 1693 . 1 1 138 138 THR N N 15 116.054 0.4 . 1 . . . A 138 THR N . 25799 1 1694 . 1 1 139 139 HIS HA H 1 4.591 0.02 . 1 . . . A 139 HIS HA . 25799 1 1695 . 1 1 139 139 HIS HB2 H 1 3.132 0.02 . 1 . . . A 139 HIS HB2 . 25799 1 1696 . 1 1 139 139 HIS HB3 H 1 3.066 0.02 . 1 . . . A 139 HIS HB3 . 25799 1 1697 . 1 1 139 139 HIS HD2 H 1 7.003 0.02 . 1 . . . A 139 HIS HD2 . 25799 1 1698 . 1 1 139 139 HIS HE1 H 1 7.757 0.02 . 1 . . . A 139 HIS HE1 . 25799 1 1699 . 1 1 139 139 HIS CA C 13 56.852 0.4 . 1 . . . A 139 HIS CA . 25799 1 1700 . 1 1 139 139 HIS CB C 13 31.253 0.4 . 1 . . . A 139 HIS CB . 25799 1 1701 . 1 1 139 139 HIS CD2 C 13 119.801 0.4 . 1 . . . A 139 HIS CD2 . 25799 1 1702 . 1 1 139 139 HIS CE1 C 13 138.686 0.4 . 1 . . . A 139 HIS CE1 . 25799 1 1703 . 1 1 140 140 GLY H H 1 8.458 0.02 . 1 . . . A 140 GLY H . 25799 1 1704 . 1 1 140 140 GLY HA2 H 1 3.967 0.02 . 2 . . . A 140 GLY HA2 . 25799 1 1705 . 1 1 140 140 GLY HA3 H 1 3.916 0.02 . 2 . . . A 140 GLY HA3 . 25799 1 1706 . 1 1 140 140 GLY C C 13 174.245 0.4 . 1 . . . A 140 GLY C . 25799 1 1707 . 1 1 140 140 GLY CA C 13 45.358 0.4 . 1 . . . A 140 GLY CA . 25799 1 1708 . 1 1 140 140 GLY N N 15 110.629 0.4 . 1 . . . A 140 GLY N . 25799 1 1709 . 1 1 141 141 SER H H 1 8.263 0.02 . 1 . . . A 141 SER H . 25799 1 1710 . 1 1 141 141 SER HA H 1 4.45 0.02 . 1 . . . A 141 SER HA . 25799 1 1711 . 1 1 141 141 SER HB2 H 1 3.859 0.02 . 1 . . . A 141 SER HB2 . 25799 1 1712 . 1 1 141 141 SER HB3 H 1 3.859 0.02 . 1 . . . A 141 SER HB3 . 25799 1 1713 . 1 1 141 141 SER C C 13 174.464 0.4 . 1 . . . A 141 SER C . 25799 1 1714 . 1 1 141 141 SER CA C 13 58.385 0.4 . 1 . . . A 141 SER CA . 25799 1 1715 . 1 1 141 141 SER CB C 13 63.859 0.4 . 1 . . . A 141 SER CB . 25799 1 1716 . 1 1 141 141 SER N N 15 115.603 0.4 . 1 . . . A 141 SER N . 25799 1 1717 . 1 1 142 142 LEU H H 1 8.382 0.02 . 1 . . . A 142 LEU H . 25799 1 1718 . 1 1 142 142 LEU HA H 1 4.388 0.02 . 1 . . . A 142 LEU HA . 25799 1 1719 . 1 1 142 142 LEU HB2 H 1 1.597 0.02 . 1 . . . A 142 LEU HB2 . 25799 1 1720 . 1 1 142 142 LEU HB3 H 1 1.645 0.02 . 1 . . . A 142 LEU HB3 . 25799 1 1721 . 1 1 142 142 LEU HG H 1 1.606 0.02 . 1 . . . A 142 LEU HG . 25799 1 1722 . 1 1 142 142 LEU HD11 H 1 0.909 0.02 . 1 . . . A 142 LEU HD11 . 25799 1 1723 . 1 1 142 142 LEU HD12 H 1 0.909 0.02 . 1 . . . A 142 LEU HD12 . 25799 1 1724 . 1 1 142 142 LEU HD13 H 1 0.909 0.02 . 1 . . . A 142 LEU HD13 . 25799 1 1725 . 1 1 142 142 LEU HD21 H 1 0.851 0.02 . 1 . . . A 142 LEU HD21 . 25799 1 1726 . 1 1 142 142 LEU HD22 H 1 0.851 0.02 . 1 . . . A 142 LEU HD22 . 25799 1 1727 . 1 1 142 142 LEU HD23 H 1 0.851 0.02 . 1 . . . A 142 LEU HD23 . 25799 1 1728 . 1 1 142 142 LEU C C 13 177.083 0.4 . 1 . . . A 142 LEU C . 25799 1 1729 . 1 1 142 142 LEU CA C 13 55.148 0.4 . 1 . . . A 142 LEU CA . 25799 1 1730 . 1 1 142 142 LEU CB C 13 42.28 0.4 . 1 . . . A 142 LEU CB . 25799 1 1731 . 1 1 142 142 LEU CG C 13 26.766 0.4 . 1 . . . A 142 LEU CG . 25799 1 1732 . 1 1 142 142 LEU CD1 C 13 24.855 0.4 . 1 . . . A 142 LEU CD1 . 25799 1 1733 . 1 1 142 142 LEU CD2 C 13 23.493 0.4 . 1 . . . A 142 LEU CD2 . 25799 1 1734 . 1 1 142 142 LEU N N 15 124.231 0.4 . 1 . . . A 142 LEU N . 25799 1 1735 . 1 1 143 143 VAL H H 1 8.064 0.02 . 1 . . . A 143 VAL H . 25799 1 1736 . 1 1 143 143 VAL HA H 1 4.388 0.02 . 1 . . . A 143 VAL HA . 25799 1 1737 . 1 1 143 143 VAL HB H 1 2.047 0.02 . 1 . . . A 143 VAL HB . 25799 1 1738 . 1 1 143 143 VAL HG11 H 1 0.962 0.02 . 1 . . . A 143 VAL HG11 . 25799 1 1739 . 1 1 143 143 VAL HG12 H 1 0.962 0.02 . 1 . . . A 143 VAL HG12 . 25799 1 1740 . 1 1 143 143 VAL HG13 H 1 0.962 0.02 . 1 . . . A 143 VAL HG13 . 25799 1 1741 . 1 1 143 143 VAL HG21 H 1 0.929 0.02 . 1 . . . A 143 VAL HG21 . 25799 1 1742 . 1 1 143 143 VAL HG22 H 1 0.929 0.02 . 1 . . . A 143 VAL HG22 . 25799 1 1743 . 1 1 143 143 VAL HG23 H 1 0.929 0.02 . 1 . . . A 143 VAL HG23 . 25799 1 1744 . 1 1 143 143 VAL C C 13 174.375 0.4 . 1 . . . A 143 VAL C . 25799 1 1745 . 1 1 143 143 VAL CA C 13 59.877 0.4 . 1 . . . A 143 VAL CA . 25799 1 1746 . 1 1 143 143 VAL CB C 13 32.712 0.4 . 1 . . . A 143 VAL CB . 25799 1 1747 . 1 1 143 143 VAL CG1 C 13 20.998 0.4 . 1 . . . A 143 VAL CG1 . 25799 1 1748 . 1 1 143 143 VAL CG2 C 13 20.475 0.4 . 1 . . . A 143 VAL CG2 . 25799 1 1749 . 1 1 143 143 VAL N N 15 122.834 0.4 . 1 . . . A 143 VAL N . 25799 1 1750 . 1 1 144 144 PRO HA H 1 4.388 0.02 . 1 . . . A 144 PRO HA . 25799 1 1751 . 1 1 144 144 PRO HB2 H 1 1.942 0.02 . 1 . . . A 144 PRO HB2 . 25799 1 1752 . 1 1 144 144 PRO HB3 H 1 2.265 0.02 . 1 . . . A 144 PRO HB3 . 25799 1 1753 . 1 1 144 144 PRO HG2 H 1 2.055 0.02 . 2 . . . A 144 PRO HG2 . 25799 1 1754 . 1 1 144 144 PRO HG3 H 1 1.95 0.02 . 2 . . . A 144 PRO HG3 . 25799 1 1755 . 1 1 144 144 PRO HD2 H 1 3.682 0.02 . 1 . . . A 144 PRO HD2 . 25799 1 1756 . 1 1 144 144 PRO HD3 H 1 3.873 0.02 . 1 . . . A 144 PRO HD3 . 25799 1 1757 . 1 1 144 144 PRO C C 13 175.98 0.4 . 1 . . . A 144 PRO C . 25799 1 1758 . 1 1 144 144 PRO CA C 13 63.426 0.4 . 1 . . . A 144 PRO CA . 25799 1 1759 . 1 1 144 144 PRO CB C 13 32.022 0.4 . 1 . . . A 144 PRO CB . 25799 1 1760 . 1 1 144 144 PRO CG C 13 27.391 0.4 . 1 . . . A 144 PRO CG . 25799 1 1761 . 1 1 144 144 PRO CD C 13 51.148 0.4 . 1 . . . A 144 PRO CD . 25799 1 1762 . 1 1 145 145 ARG H H 1 8.026 0.02 . 1 . . . A 145 ARG H . 25799 1 1763 . 1 1 145 145 ARG HA H 1 4.166 0.02 . 1 . . . A 145 ARG HA . 25799 1 1764 . 1 1 145 145 ARG HB2 H 1 1.838 0.02 . 2 . . . A 145 ARG HB2 . 25799 1 1765 . 1 1 145 145 ARG HB3 H 1 1.723 0.02 . 2 . . . A 145 ARG HB3 . 25799 1 1766 . 1 1 145 145 ARG HG2 H 1 1.629 0.02 . 1 . . . A 145 ARG HG2 . 25799 1 1767 . 1 1 145 145 ARG HG3 H 1 1.629 0.02 . 1 . . . A 145 ARG HG3 . 25799 1 1768 . 1 1 145 145 ARG HD2 H 1 3.192 0.02 . 1 . . . A 145 ARG HD2 . 25799 1 1769 . 1 1 145 145 ARG HD3 H 1 3.192 0.02 . 1 . . . A 145 ARG HD3 . 25799 1 1770 . 1 1 145 145 ARG CA C 13 57.401 0.4 . 1 . . . A 145 ARG CA . 25799 1 1771 . 1 1 145 145 ARG CB C 13 31.736 0.4 . 1 . . . A 145 ARG CB . 25799 1 1772 . 1 1 145 145 ARG CG C 13 27.155 0.4 . 1 . . . A 145 ARG CG . 25799 1 1773 . 1 1 145 145 ARG CD C 13 43.488 0.4 . 1 . . . A 145 ARG CD . 25799 1 1774 . 1 1 145 145 ARG N N 15 126.824 0.4 . 1 . . . A 145 ARG N . 25799 1 stop_ save_ save_sugar_bound_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode sugar_bound_chemical_shifts _Assigned_chem_shift_list.Entry_ID 25799 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 13C F1-filtered F2-filtered NOESY' 3 $sample_3 isotropic 25799 2 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 . 2 2 1 1 0D8 H14 H 1 3.987 0.004 . 2 . . . A 201 0D8 H14 . 25799 2 2 . 2 2 1 1 0D8 H24 H 1 3.682 0.002 . 2 . . . A 201 0D8 H24 . 25799 2 3 . 2 2 1 1 0D8 H89 H 1 1.936 0.003 . 1 . . . A 201 0D8 H89 . 25799 2 4 . 2 2 1 1 0D8 H99 H 1 1.936 0.003 . 1 . . . A 201 0D8 H99 . 25799 2 5 . 2 2 1 1 0D8 HA21 H 1 3.056 0.003 . 1 . . . A 201 0D8 HA21 . 25799 2 6 . 2 2 1 1 0D8 HA3 H 1 3.056 0.003 . 1 . . . A 201 0D8 HA3 . 25799 2 7 . 2 2 2 2 NAG H1 H 1 4.483 0.001 . 1 . . . A 202 NAG H1 . 25799 2 8 . 2 2 2 2 NAG H2 H 1 3.887 0.003 . 1 . . . A 202 NAG H2 . 25799 2 9 . 2 2 2 2 NAG H3 H 1 3.824 0.000 . 1 . . . A 202 NAG H3 . 25799 2 10 . 2 2 2 2 NAG H4 H 1 3.905 0.007 . 1 . . . A 202 NAG H4 . 25799 2 11 . 2 2 2 2 NAG H5 H 1 3.548 0.001 . 1 . . . A 202 NAG H5 . 25799 2 12 . 2 2 2 2 NAG H61 H 1 3.906 0.008 . 2 . . . A 202 NAG H61 . 25799 2 13 . 2 2 2 2 NAG H62 H 1 3.851 0.007 . 2 . . . A 202 NAG H62 . 25799 2 14 . 2 2 2 2 NAG H81 H 1 2.020 0.010 . 1 . . . A 202 NAG H81 . 25799 2 15 . 2 2 2 2 NAG H82 H 1 2.020 0.010 . 1 . . . A 202 NAG H82 . 25799 2 16 . 2 2 2 2 NAG H83 H 1 2.020 0.010 . 1 . . . A 202 NAG H83 . 25799 2 17 . 2 2 2 2 NAG HN2 H 1 8.382 0.003 . 1 . . . A 202 NAG HN2 . 25799 2 18 . 2 2 3 3 FUC H1 H 1 5.077 0.001 . 1 . . . A 203 FUC H1 . 25799 2 19 . 2 2 3 3 FUC H2 H 1 3.646 0.002 . 1 . . . A 203 FUC H2 . 25799 2 20 . 2 2 3 3 FUC H3 H 1 3.819 0.003 . 1 . . . A 203 FUC H3 . 25799 2 21 . 2 2 3 3 FUC H4 H 1 3.730 0.001 . 1 . . . A 203 FUC H4 . 25799 2 22 . 2 2 3 3 FUC H5 H 1 4.747 0.003 . 1 . . . A 203 FUC H5 . 25799 2 23 . 2 2 3 3 FUC H61 H 1 1.134 0.002 . 1 . . . A 203 FUC H61 . 25799 2 24 . 2 2 3 3 FUC H62 H 1 1.134 0.002 . 1 . . . A 203 FUC H62 . 25799 2 25 . 2 2 3 3 FUC H63 H 1 1.134 0.002 . 1 . . . A 203 FUC H63 . 25799 2 26 . 2 2 4 4 G6S H1 H 1 4.471 0.002 . 1 . . . A 204 G6S H1 . 25799 2 27 . 2 2 4 4 G6S H2 H 1 3.501 0.003 . 1 . . . A 204 G6S H2 . 25799 2 28 . 2 2 4 4 G6S H3 H 1 4.127 0.003 . 1 . . . A 204 G6S H3 . 25799 2 29 . 2 2 4 4 G6S H4 H 1 3.902 0.002 . 1 . . . A 204 G6S H4 . 25799 2 30 . 2 2 4 4 G6S H5 H 1 3.705 0.000 . 1 . . . A 204 G6S H5 . 25799 2 31 . 2 2 4 4 G6S H6 H 1 3.992 0.000 . 2 . . . A 204 G6S H6 . 25799 2 32 . 2 2 4 4 G6S H6A H 1 4.034 0.003 . 2 . . . A 204 G6S H6A . 25799 2 33 . 2 2 5 5 SIA H111 H 1 2.253 0.007 . 1 . . . A 205 SIA H111 . 25799 2 34 . 2 2 5 5 SIA H112 H 1 2.253 0.007 . 1 . . . A 205 SIA H112 . 25799 2 35 . 2 2 5 5 SIA H113 H 1 2.253 0.007 . 1 . . . A 205 SIA H113 . 25799 2 36 . 2 2 5 5 SIA H31 H 1 2.819 0.005 . 1 . . . A 205 SIA H31 . 25799 2 37 . 2 2 5 5 SIA H32 H 1 1.817 0.003 . 1 . . . A 205 SIA H32 . 25799 2 38 . 2 2 5 5 SIA H4 H 1 3.756 0.005 . 1 . . . A 205 SIA H4 . 25799 2 39 . 2 2 5 5 SIA H5 H 1 3.929 0.003 . 1 . . . A 205 SIA H5 . 25799 2 40 . 2 2 5 5 SIA H6 H 1 3.611 0.002 . 1 . . . A 205 SIA H6 . 25799 2 41 . 2 2 5 5 SIA H7 H 1 3.520 0.002 . 1 . . . A 205 SIA H7 . 25799 2 42 . 2 2 5 5 SIA H8 H 1 3.777 0.000 . 1 . . . A 205 SIA H8 . 25799 2 43 . 2 2 5 5 SIA H91 H 1 3.674 0.007 . 2 . . . A 205 SIA H91 . 25799 2 44 . 2 2 5 5 SIA H92 H 1 3.625 0.000 . 2 . . . A 205 SIA H92 . 25799 2 45 . 2 2 5 5 SIA HN5 H 1 8.305 0.004 . 1 . . . A 205 SIA HN5 . 25799 2 stop_ save_