data_19989 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19989 _Entry.Title ; Structural Basis of Receptor Sulfotyrosine Recognition by a CC Chemokine: the N-terminal Region of CCR3 Bound to CCL11/Eotaxin-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-05-26 _Entry.Accession_date 2014-05-26 _Entry.Last_release_date 2014-12-08 _Entry.Original_release_date 2014-12-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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.Entry_ID 1 Christopher Millard . J. . 19989 2 Justin Ludeman . P. . 19989 3 Meritxell Canals . . . 19989 4 Jessica Bridgford . L. . 19989 5 Mark Hinds . G. . 19989 6 Daniel Clayton . J. . 19989 7 Arthur Christopoulos . . . 19989 8 Richard Payne . J. . 19989 9 Martin Stone . J. . 19989 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' . 19989 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Chemokine . 19989 Eotaxin . 19989 CCL11 . 19989 'Chemokine Receptor' . 19989 CCR3 . 19989 Sulfopeptide . 19989 Sulfotyrosine . 19989 NMR . 19989 Structure . 19989 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19989 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 576 19989 '13C chemical shifts' 225 19989 '15N chemical shifts' 74 19989 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-12-08 2014-05-26 original author . 19989 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1EOT 'Solution Structure of Eotaxin, An Ensemble of 32 NMR Solution Structures' 19989 PDB 2EOT 'Solution NMR Structure of Eotaxin, Minimized Average Structre' 19989 PDB 2MPM 'BMRB Entry Tracking System' 19989 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19989 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25450766 _Citation.Full_citation . _Citation.Title 'Structural Basis of Receptor Sulfotyrosine Recognition by a CC Chemokine: The N-Terminal Region of CCR3 Bound to CCL11/Eotaxin-1' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 22 _Citation.Journal_issue 11 _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 1571 _Citation.Page_last 1581 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Christopher Millard . J. . 19989 1 2 Justin Ludeman . P. . 19989 1 3 Meritxell Canals . . . 19989 1 4 Jessica Bridgford . L. . 19989 1 5 Mark Hinds . G. . 19989 1 6 Daniel Clayton . J. . 19989 1 7 Arthur Christopoulos . . . 19989 1 8 Richard Payne . J. . 19989 1 9 Martin Stone . J. . 19989 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19989 _Assembly.ID 1 _Assembly.Name 'N-terminal Region of CCR3 Bound to CCL11/Eotaxin-1' _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 $entity_1 A . yes native no no . . . 19989 1 2 entity_2 2 $entity_2 B . yes native no no . . . 19989 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19989 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPASVPTTCCFNLANRKIPL QRLESYRRITSGKCPQKAVI FKTKLAKDICADPKKKWVQD SMKYLDQKSPTPKP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 74 _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 8381.003 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4155 . Eotaxin . . . . . 98.65 74 100.00 100.00 4.30e-44 . . . . 19989 1 2 no BMRB 4390 . "CC-chemokine eotaxin" . . . . . 100.00 74 100.00 100.00 3.37e-45 . . . . 19989 1 3 no PDB 1EOT . "Solution Nmr Structure Of Eotaxin, Minimized Average Structure" . . . . . 100.00 74 100.00 100.00 3.37e-45 . . . . 19989 1 4 no PDB 2EOT . "Solution Structure Of Eotaxin, An Ensemble Of 32 Nmr Solution Structures" . . . . . 100.00 74 100.00 100.00 3.37e-45 . . . . 19989 1 5 no PDB 2MPM . "Structural Basis Of Receptor Sulfotyrosine Recognition By A Cc Chemokine: The N-terminal Region Of Ccr3 Bound To Ccl11/eotaxin-" . . . . . 100.00 74 100.00 100.00 3.37e-45 . . . . 19989 1 6 no DBJ BAA08370 . "eotaxin [Homo sapiens]" . . . . . 100.00 97 100.00 100.00 1.71e-45 . . . . 19989 1 7 no DBJ BAG72995 . "chemokine (C-C motif) ligand 11 [synthetic construct]" . . . . . 100.00 97 100.00 100.00 1.71e-45 . . . . 19989 1 8 no EMBL CAA99997 . "CC-chemokine [Homo sapiens]" . . . . . 100.00 97 98.65 100.00 3.66e-45 . . . . 19989 1 9 no EMBL CAA99998 . "CC-chemokine [Homo sapiens]" . . . . . 51.35 61 97.37 97.37 2.75e-17 . . . . 19989 1 10 no EMBL CAB07027 . "eotaxin [Homo sapiens]" . . . . . 100.00 97 98.65 100.00 3.66e-45 . . . . 19989 1 11 no EMBL CAG33702 . "CCL11 [Homo sapiens]" . . . . . 100.00 97 100.00 100.00 1.71e-45 . . . . 19989 1 12 no GB AAA98957 . "eotaxin precursor [Homo sapiens]" . . . . . 100.00 97 100.00 100.00 1.71e-45 . . . . 19989 1 13 no GB AAC50369 . "eotaxin precursor [Homo sapiens]" . . . . . 100.00 97 100.00 100.00 1.71e-45 . . . . 19989 1 14 no GB AAC51297 . "eotaxin precursor [Homo sapiens]" . . . . . 100.00 97 100.00 100.00 1.71e-45 . . . . 19989 1 15 no GB AAH17850 . "Chemokine (C-C motif) ligand 11 [Homo sapiens]" . . . . . 100.00 97 100.00 100.00 1.71e-45 . . . . 19989 1 16 no GB ABK41951 . "chemokine (C-C motif) ligand 11 [Homo sapiens]" . . . . . 100.00 97 100.00 100.00 1.71e-45 . . . . 19989 1 17 no PRF 2208449A . eotaxin . . . . . 100.00 97 100.00 100.00 1.71e-45 . . . . 19989 1 18 no REF NP_002977 . "eotaxin precursor [Homo sapiens]" . . . . . 100.00 97 100.00 100.00 1.71e-45 . . . . 19989 1 19 no REF XP_002827294 . "PREDICTED: eotaxin [Pongo abelii]" . . . . . 100.00 97 97.30 98.65 7.60e-44 . . . . 19989 1 20 no REF XP_003818054 . "PREDICTED: eotaxin [Pan paniscus]" . . . . . 100.00 97 100.00 100.00 1.71e-45 . . . . 19989 1 21 no REF XP_004041989 . "PREDICTED: eotaxin-like [Gorilla gorilla gorilla]" . . . . . 100.00 97 98.65 98.65 2.00e-44 . . . . 19989 1 22 no REF XP_004041990 . "PREDICTED: eotaxin-like [Gorilla gorilla gorilla]" . . . . . 100.00 97 98.65 98.65 2.00e-44 . . . . 19989 1 23 no SP P51671 . "RecName: Full=Eotaxin; AltName: Full=C-C motif chemokine 11; AltName: Full=Eosinophil chemotactic protein; AltName: Full=Small-" . . . . . 100.00 97 100.00 100.00 1.71e-45 . . . . 19989 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 GLY . 19989 1 2 2 PRO . 19989 1 3 3 ALA . 19989 1 4 4 SER . 19989 1 5 5 VAL . 19989 1 6 6 PRO . 19989 1 7 7 THR . 19989 1 8 8 THR . 19989 1 9 9 CYS . 19989 1 10 10 CYS . 19989 1 11 11 PHE . 19989 1 12 12 ASN . 19989 1 13 13 LEU . 19989 1 14 14 ALA . 19989 1 15 15 ASN . 19989 1 16 16 ARG . 19989 1 17 17 LYS . 19989 1 18 18 ILE . 19989 1 19 19 PRO . 19989 1 20 20 LEU . 19989 1 21 21 GLN . 19989 1 22 22 ARG . 19989 1 23 23 LEU . 19989 1 24 24 GLU . 19989 1 25 25 SER . 19989 1 26 26 TYR . 19989 1 27 27 ARG . 19989 1 28 28 ARG . 19989 1 29 29 ILE . 19989 1 30 30 THR . 19989 1 31 31 SER . 19989 1 32 32 GLY . 19989 1 33 33 LYS . 19989 1 34 34 CYS . 19989 1 35 35 PRO . 19989 1 36 36 GLN . 19989 1 37 37 LYS . 19989 1 38 38 ALA . 19989 1 39 39 VAL . 19989 1 40 40 ILE . 19989 1 41 41 PHE . 19989 1 42 42 LYS . 19989 1 43 43 THR . 19989 1 44 44 LYS . 19989 1 45 45 LEU . 19989 1 46 46 ALA . 19989 1 47 47 LYS . 19989 1 48 48 ASP . 19989 1 49 49 ILE . 19989 1 50 50 CYS . 19989 1 51 51 ALA . 19989 1 52 52 ASP . 19989 1 53 53 PRO . 19989 1 54 54 LYS . 19989 1 55 55 LYS . 19989 1 56 56 LYS . 19989 1 57 57 TRP . 19989 1 58 58 VAL . 19989 1 59 59 GLN . 19989 1 60 60 ASP . 19989 1 61 61 SER . 19989 1 62 62 MET . 19989 1 63 63 LYS . 19989 1 64 64 TYR . 19989 1 65 65 LEU . 19989 1 66 66 ASP . 19989 1 67 67 GLN . 19989 1 68 68 LYS . 19989 1 69 69 SER . 19989 1 70 70 PRO . 19989 1 71 71 THR . 19989 1 72 72 PRO . 19989 1 73 73 LYS . 19989 1 74 74 PRO . 19989 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 19989 1 . PRO 2 2 19989 1 . ALA 3 3 19989 1 . SER 4 4 19989 1 . VAL 5 5 19989 1 . PRO 6 6 19989 1 . THR 7 7 19989 1 . THR 8 8 19989 1 . CYS 9 9 19989 1 . CYS 10 10 19989 1 . PHE 11 11 19989 1 . ASN 12 12 19989 1 . LEU 13 13 19989 1 . ALA 14 14 19989 1 . ASN 15 15 19989 1 . ARG 16 16 19989 1 . LYS 17 17 19989 1 . ILE 18 18 19989 1 . PRO 19 19 19989 1 . LEU 20 20 19989 1 . GLN 21 21 19989 1 . ARG 22 22 19989 1 . LEU 23 23 19989 1 . GLU 24 24 19989 1 . SER 25 25 19989 1 . TYR 26 26 19989 1 . ARG 27 27 19989 1 . ARG 28 28 19989 1 . ILE 29 29 19989 1 . THR 30 30 19989 1 . SER 31 31 19989 1 . GLY 32 32 19989 1 . LYS 33 33 19989 1 . CYS 34 34 19989 1 . PRO 35 35 19989 1 . GLN 36 36 19989 1 . LYS 37 37 19989 1 . ALA 38 38 19989 1 . VAL 39 39 19989 1 . ILE 40 40 19989 1 . PHE 41 41 19989 1 . LYS 42 42 19989 1 . THR 43 43 19989 1 . LYS 44 44 19989 1 . LEU 45 45 19989 1 . ALA 46 46 19989 1 . LYS 47 47 19989 1 . ASP 48 48 19989 1 . ILE 49 49 19989 1 . CYS 50 50 19989 1 . ALA 51 51 19989 1 . ASP 52 52 19989 1 . PRO 53 53 19989 1 . LYS 54 54 19989 1 . LYS 55 55 19989 1 . LYS 56 56 19989 1 . TRP 57 57 19989 1 . VAL 58 58 19989 1 . GLN 59 59 19989 1 . ASP 60 60 19989 1 . SER 61 61 19989 1 . MET 62 62 19989 1 . LYS 63 63 19989 1 . TYR 64 64 19989 1 . LEU 65 65 19989 1 . ASP 66 66 19989 1 . GLN 67 67 19989 1 . LYS 68 68 19989 1 . SER 69 69 19989 1 . PRO 70 70 19989 1 . THR 71 71 19989 1 . PRO 72 72 19989 1 . LYS 73 73 19989 1 . PRO 74 74 19989 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 19989 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code VETFGTTSXXDDVGLL _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1940.029 _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 1 208 VAL . 19989 2 2 209 GLU . 19989 2 3 210 THR . 19989 2 4 211 PHE . 19989 2 5 212 GLY . 19989 2 6 213 THR . 19989 2 7 214 THR . 19989 2 8 215 SER . 19989 2 9 216 TYS . 19989 2 10 217 TYS . 19989 2 11 218 ASP . 19989 2 12 219 ASP . 19989 2 13 220 VAL . 19989 2 14 221 GLY . 19989 2 15 222 LEU . 19989 2 16 223 LEU . 19989 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 . VAL 1 1 19989 2 . GLU 2 2 19989 2 . THR 3 3 19989 2 . PHE 4 4 19989 2 . GLY 5 5 19989 2 . THR 6 6 19989 2 . THR 7 7 19989 2 . SER 8 8 19989 2 . TYS 9 9 19989 2 . TYS 10 10 19989 2 . ASP 11 11 19989 2 . ASP 12 12 19989 2 . VAL 13 13 19989 2 . GLY 14 14 19989 2 . LEU 15 15 19989 2 . LEU 16 16 19989 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 19989 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19989 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 19989 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . . . . . . . . . . . pET-28a . . . 'Eotaxin-1/CCL11 grown in minimal media for >99.8% incorporation of 13C and 15N' . . 19989 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TYS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TYS _Chem_comp.Entry_ID 19989 _Chem_comp.ID TYS _Chem_comp.Provenance PDB _Chem_comp.Name O-SULFO-L-TYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TYS _Chem_comp.PDB_code TYS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-27 _Chem_comp.Modified_date 2012-11-27 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces STY _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code TYS _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 17 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/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 TYR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H11 N O6 S' _Chem_comp.Formula_weight 261.252 _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 . _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 c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 19989 TYS c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19989 TYS CIQHWLTYGMYQQR-QMMMGPOBSA-N InChIKey InChI 1.03 19989 TYS InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1 InChI InChI 1.03 19989 TYS N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 19989 TYS N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES CACTVS 3.370 19989 TYS O=C(O)C(N)Cc1ccc(OS(=O)(=O)O)cc1 SMILES ACDLabs 12.01 19989 TYS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-azanyl-3-(4-sulfooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19989 TYS O-sulfo-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 12.01 19989 TYS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 16.013 . 1.950 . -4.617 . -3.373 1.476 -0.740 1 . 19989 TYS CA CA CA CA . C . . S 0 . . . 1 no no . . . . 16.552 . 1.871 . -3.258 . -3.510 0.055 -0.396 2 . 19989 TYS CB CB CB CB . C . . N 0 . . . 1 no no . . . . 15.386 . 1.742 . -2.268 . -2.563 -0.284 0.757 3 . 19989 TYS CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 14.473 . 2.961 . -2.241 . -1.136 -0.121 0.299 4 . 19989 TYS CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 15.001 . 4.212 . -1.950 . -0.502 1.099 0.441 5 . 19989 TYS CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 13.124 . 2.796 . -2.486 . -0.463 -1.192 -0.257 6 . 19989 TYS CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 14.186 . 5.316 . -1.930 . 0.806 1.252 0.023 7 . 19989 TYS CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 12.300 . 3.899 . -2.461 . 0.845 -1.045 -0.677 8 . 19989 TYS CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 12.840 . 5.140 . -2.179 . 1.482 0.180 -0.541 9 . 19989 TYS OH OH OH OH . O . . N 0 . . . 1 no no . . . . 12.096 . 6.125 . -2.152 . 2.768 0.327 -0.954 10 . 19989 TYS S S S S . S . . N 0 . . . 1 no no . . . . 11.372 . 6.454 . -0.939 . 3.803 0.015 0.118 11 . 19989 TYS O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 12.284 . 6.826 . 0.109 . 5.061 0.409 -0.412 12 . 19989 TYS O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 10.523 . 5.390 . -0.492 . 3.280 0.520 1.339 13 . 19989 TYS O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 10.554 . 7.603 . -1.197 . 3.855 -1.499 0.266 14 . 19989 TYS C C C C . C . . N 0 . . . 1 no no . . . . 17.545 . 0.752 . -2.992 . -4.931 -0.226 0.023 15 . 19989 TYS O O O O . O . . N 0 . . . 1 no no . . . . 18.218 . 0.693 . -1.959 . -5.645 0.680 0.381 16 . 19989 TYS OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.577 . -0.181 . -3.935 . -5.402 -1.483 -0.004 17 . 19989 TYS H H H HN1 . H . . N 0 . . . 1 no no . . . . 16.765 . 2.034 . -5.270 . -3.941 1.710 -1.541 18 . 19989 TYS HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 15.490 . 1.122 . -4.817 . -3.600 2.063 0.048 19 . 19989 TYS HA HA HA HA . H . . N 0 . . . 1 no no . . . . 17.061 . 2.821 . -3.038 . -3.260 -0.555 -1.263 20 . 19989 TYS HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 14.786 . 0.864 . -2.549 . -2.755 0.387 1.594 21 . 19989 TYS HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 15.800 . 1.595 . -1.260 . -2.728 -1.315 1.072 22 . 19989 TYS HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 16.055 . 4.316 . -1.739 . -1.028 1.934 0.880 23 . 19989 TYS HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 12.721 . 1.816 . -2.694 . -0.960 -2.146 -0.363 24 . 19989 TYS HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 14.588 . 6.297 . -1.725 . 1.301 2.205 0.133 25 . 19989 TYS HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 11.243 . 3.796 . -2.660 . 1.371 -1.883 -1.111 26 . 19989 TYS HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 10.813 . 8.313 . -0.621 . 4.487 -1.808 0.929 27 . 19989 TYS HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 18.183 . -0.868 . -3.681 . -6.319 -1.613 0.273 28 . 19989 TYS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 19989 TYS 2 . SING N H no N 2 . 19989 TYS 3 . SING N HN2 no N 3 . 19989 TYS 4 . SING CA CB no N 4 . 19989 TYS 5 . SING CA C no N 5 . 19989 TYS 6 . SING CA HA no N 6 . 19989 TYS 7 . SING CB CG no N 7 . 19989 TYS 8 . SING CB HB2 no N 8 . 19989 TYS 9 . SING CB HB3 no N 9 . 19989 TYS 10 . DOUB CG CD1 yes N 10 . 19989 TYS 11 . SING CG CD2 yes N 11 . 19989 TYS 12 . SING CD1 CE1 yes N 12 . 19989 TYS 13 . SING CD1 HD1 no N 13 . 19989 TYS 14 . DOUB CD2 CE2 yes N 14 . 19989 TYS 15 . SING CD2 HD2 no N 15 . 19989 TYS 16 . DOUB CE1 CZ yes N 16 . 19989 TYS 17 . SING CE1 HE1 no N 17 . 19989 TYS 18 . SING CE2 CZ yes N 18 . 19989 TYS 19 . SING CE2 HE2 no N 19 . 19989 TYS 20 . SING CZ OH no N 20 . 19989 TYS 21 . SING OH S no N 21 . 19989 TYS 22 . DOUB S O1 no N 22 . 19989 TYS 23 . DOUB S O2 no N 23 . 19989 TYS 24 . SING S O3 no N 24 . 19989 TYS 25 . SING O3 HO3 no N 25 . 19989 TYS 26 . DOUB C O no N 26 . 19989 TYS 27 . SING C OXT no N 27 . 19989 TYS 28 . SING OXT HXT no N 28 . 19989 TYS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19989 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.2-0.4 mM 13C15N CCL11/ Eotaxin-1 in a 1:1 or binary complex with CCR3 Su1617 (residues 8-23) sulfopeptide. 20 mM sodium acetate-d6 (pH 6.5) containing 5% v/v D2O, 0.02% sodium azide as preservative and 20 uM DSS as internal standard. ; _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 CCL11/Eotaxin-1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . . 0.2 0.4 mM . . . . 19989 1 2 'CCR3 Su1617 sulfopeptide' 'natural abundance' . . 2 $entity_2 . . . 0.2 0.4 mM . . . . 19989 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19989 1 4 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 19989 1 5 'sodium acetate-d6' '[U-100% 2H]' . . . . . . 20 . . mM . . . . 19989 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 19989 1 7 DSS 'natural abundance' . . . . . . 20 . . uM . . . . 19989 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19989 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Binary complex samples of CCL11/Su1617 were monitored at 313K, pH 7.0, at atmospheric pressure and at low ionic strength' 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 temperature 313 0.1 K 19989 1 pH 7.0 0.1 pH 19989 1 pressure 1 . atm 19989 1 'ionic strength' 20 . mM 19989 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19989 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.1 _Software.Details 'TopSpin v.3.1 (Bruker) was used to acquire and process NMR spectral data' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19989 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19989 1 processing 19989 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19989 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.92 _Software.Details 'SPARKY used for all peak assignments in 2D and 3D spectra' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19989 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 19989 2 'chemical shift assignment' 19989 2 'chemical shift calculation' 19989 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19989 _Software.ID 3 _Software.Name CYANA _Software.Version 2.1 _Software.Details 'used to perform restrained torsion angle dynamics' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19989 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19989 3 'structure solution' 19989 3 stop_ save_ save_CANDID _Software.Sf_category software _Software.Sf_framecode CANDID _Software.Entry_ID 19989 _Software.ID 4 _Software.Name CANDID _Software.Version 2.1 _Software.Details 'CANDID module of CYANA used for initial assignment of NOEs followed by repeated manual checks' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 19989 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19989 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19989 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details 'TALOS used to calculate protein backbone torsion angle constraints' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 19989 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19989 5 'structure solution' 19989 5 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19989 _Software.ID 6 _Software.Name X-PLOR_NIH _Software.Version 2.32 _Software.Details 'X-PLOR NIH used for refinement by restrained torsion angle dynamics followed by cartesian minimization' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19989 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19989 6 'structure solution' 19989 6 stop_ save_ save_AQUA _Software.Sf_category software _Software.Sf_framecode AQUA _Software.Entry_ID 19989 _Software.ID 7 _Software.Name AQUA _Software.Version . _Software.Details 'AQUA used for validation of structure quality' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rullmann, Doreleijers and Kaptein' . . 19989 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19989 7 'structure solution' 19989 7 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 19989 _Software.ID 8 _Software.Name ProcheckNMR _Software.Version . _Software.Details 'ProcheckNMR used for validation of structure quality' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 19989 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19989 8 'structure solution' 19989 8 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 19989 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with triple-resonance cryoprobe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19989 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'equipped with triple-resonance cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19989 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 'equipped with triple-resonance cryoprobe' . . 19989 1 2 spectrometer_2 Bruker Avance . 600 'equipped with triple-resonance cryoprobe' . . 19989 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 19989 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19989 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19989 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19989 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19989 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19989 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19989 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19989 1 8 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19989 1 9 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19989 1 10 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19989 1 11 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19989 1 12 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19989 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19989 1 14 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19989 1 15 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19989 1 16 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19989 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 19989 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19989 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19989 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19989 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_Chemical_Shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Chemical_Shifts _Assigned_chem_shift_list.Entry_ID 19989 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19989 1 2 '2D 1H-13C HSQC' . . . 19989 1 3 '2D 1H-13C HSQC aliphatic' . . . 19989 1 4 '2D 1H-13C HSQC aromatic' . . . 19989 1 5 '2D 1H-1H TOCSY' . . . 19989 1 6 '2D 1H-1H NOESY' . . . 19989 1 7 '3D CBCA(CO)NH' . . . 19989 1 8 '3D C(CO)NH' . . . 19989 1 9 '3D HNCACB' . . . 19989 1 10 '3D HBHA(CO)NH' . . . 19989 1 11 '3D HNCA' . . . 19989 1 12 '3D H(CCO)NH' . . . 19989 1 13 '3D HCCH-TOCSY' . . . 19989 1 14 '3D 1H-15N NOESY' . . . 19989 1 15 '3D 1H-15N TOCSY' . . . 19989 1 16 '3D 1H-13C NOESY' . . . 19989 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 19989 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 GLY HA2 H 1 3.949 0.005 . . . . . A 1 GLY HA2 . 19989 1 2 . 1 1 1 1 GLY HA3 H 1 3.949 0.005 . . . . . A 1 GLY HA3 . 19989 1 3 . 1 1 1 1 GLY CA C 13 43.492 0.127 . . . . . A 1 GLY CA . 19989 1 4 . 1 1 2 2 PRO HA H 1 4.469 0.01 . . . . . A 2 PRO HA . 19989 1 5 . 1 1 2 2 PRO HB2 H 1 1.921 0.005 . . . . . A 2 PRO HB2 . 19989 1 6 . 1 1 2 2 PRO HB3 H 1 2.278 0.006 . . . . . A 2 PRO HB3 . 19989 1 7 . 1 1 2 2 PRO HG2 H 1 2.007 0.006 . . . . . A 2 PRO HG2 . 19989 1 8 . 1 1 2 2 PRO HG3 H 1 2.007 0.006 . . . . . A 2 PRO HG3 . 19989 1 9 . 1 1 2 2 PRO HD2 H 1 3.767 0.007 . . . . . A 2 PRO HD2 . 19989 1 10 . 1 1 2 2 PRO HD3 H 1 3.767 0.007 . . . . . A 2 PRO HD3 . 19989 1 11 . 1 1 2 2 PRO CA C 13 63.292 0.1 . . . . . A 2 PRO CA . 19989 1 12 . 1 1 2 2 PRO CB C 13 32.371 0.025 . . . . . A 2 PRO CB . 19989 1 13 . 1 1 2 2 PRO CG C 13 27.557 0.024 . . . . . A 2 PRO CG . 19989 1 14 . 1 1 2 2 PRO CD C 13 51.101 0.022 . . . . . A 2 PRO CD . 19989 1 15 . 1 1 2 2 PRO N N 15 134.478 0.03 . . . . . A 2 PRO N . 19989 1 16 . 1 1 3 3 ALA HA H 1 4.367 0.004 . . . . . A 3 ALA HA . 19989 1 17 . 1 1 3 3 ALA HB1 H 1 1.4 0.012 . . . . . A 3 ALA HB1 . 19989 1 18 . 1 1 3 3 ALA HB2 H 1 1.4 0.012 . . . . . A 3 ALA HB2 . 19989 1 19 . 1 1 3 3 ALA HB3 H 1 1.4 0.012 . . . . . A 3 ALA HB3 . 19989 1 20 . 1 1 3 3 ALA CA C 13 52.532 0.124 . . . . . A 3 ALA CA . 19989 1 21 . 1 1 3 3 ALA CB C 13 19.384 0.038 . . . . . A 3 ALA CB . 19989 1 22 . 1 1 3 3 ALA N N 15 124.06 0.046 . . . . . A 3 ALA N . 19989 1 23 . 1 1 4 4 SER HA H 1 4.465 0.001 . . . . . A 4 SER HA . 19989 1 24 . 1 1 4 4 SER HB2 H 1 3.842 0 . . . . . A 4 SER HB2 . 19989 1 25 . 1 1 4 4 SER HB3 H 1 3.842 0 . . . . . A 4 SER HB3 . 19989 1 26 . 1 1 4 4 SER CA C 13 58.115 0.021 . . . . . A 4 SER CA . 19989 1 27 . 1 1 4 4 SER CB C 13 63.932 0.085 . . . . . A 4 SER CB . 19989 1 28 . 1 1 4 4 SER N N 15 115.075 0.016 . . . . . A 4 SER N . 19989 1 29 . 1 1 5 5 VAL HA H 1 4.472 0.002 . . . . . A 5 VAL HA . 19989 1 30 . 1 1 5 5 VAL HB H 1 2.087 0.001 . . . . . A 5 VAL HB . 19989 1 31 . 1 1 5 5 VAL HG11 H 1 0.981 0 . . . . . A 5 VAL HG11 . 19989 1 32 . 1 1 5 5 VAL HG12 H 1 0.981 0 . . . . . A 5 VAL HG12 . 19989 1 33 . 1 1 5 5 VAL HG13 H 1 0.981 0 . . . . . A 5 VAL HG13 . 19989 1 34 . 1 1 5 5 VAL HG21 H 1 0.981 0 . . . . . A 5 VAL HG21 . 19989 1 35 . 1 1 5 5 VAL HG22 H 1 0.981 0 . . . . . A 5 VAL HG22 . 19989 1 36 . 1 1 5 5 VAL HG23 H 1 0.981 0 . . . . . A 5 VAL HG23 . 19989 1 37 . 1 1 5 5 VAL CA C 13 59.918 0.035 . . . . . A 5 VAL CA . 19989 1 38 . 1 1 5 5 VAL CB C 13 32.948 0.103 . . . . . A 5 VAL CB . 19989 1 39 . 1 1 5 5 VAL CG1 C 13 21.04 0.093 . . . . . A 5 VAL CG1 . 19989 1 40 . 1 1 5 5 VAL N N 15 122.575 0.022 . . . . . A 5 VAL N . 19989 1 41 . 1 1 6 6 PRO HA H 1 4.498 0.003 . . . . . A 6 PRO HA . 19989 1 42 . 1 1 6 6 PRO CA C 13 63.349 0.003 . . . . . A 6 PRO CA . 19989 1 43 . 1 1 6 6 PRO N N 15 139.629 0.04 . . . . . A 6 PRO N . 19989 1 44 . 1 1 11 11 PHE HA H 1 4.529 0.001 . . . . . A 11 PHE HA . 19989 1 45 . 1 1 11 11 PHE HB2 H 1 3.227 0.004 . . . . . A 11 PHE HB2 . 19989 1 46 . 1 1 11 11 PHE HB3 H 1 2.899 0.002 . . . . . A 11 PHE HB3 . 19989 1 47 . 1 1 11 11 PHE HD1 H 1 7.271 0.017 . . . . . A 11 PHE HD1 . 19989 1 48 . 1 1 11 11 PHE HD2 H 1 7.271 0.017 . . . . . A 11 PHE HD2 . 19989 1 49 . 1 1 11 11 PHE HE1 H 1 7.338 0.009 . . . . . A 11 PHE HE1 . 19989 1 50 . 1 1 11 11 PHE HE2 H 1 7.338 0.009 . . . . . A 11 PHE HE2 . 19989 1 51 . 1 1 11 11 PHE CA C 13 58.651 0 . . . . . A 11 PHE CA . 19989 1 52 . 1 1 11 11 PHE CB C 13 40.025 0.035 . . . . . A 11 PHE CB . 19989 1 53 . 1 1 12 12 ASN HA H 1 4.839 0.011 . . . . . A 12 ASN HA . 19989 1 54 . 1 1 12 12 ASN HB2 H 1 2.739 0.018 . . . . . A 12 ASN HB2 . 19989 1 55 . 1 1 12 12 ASN HB3 H 1 2.56 0.024 . . . . . A 12 ASN HB3 . 19989 1 56 . 1 1 12 12 ASN CA C 13 52.546 0.039 . . . . . A 12 ASN CA . 19989 1 57 . 1 1 12 12 ASN CB C 13 41.659 0.062 . . . . . A 12 ASN CB . 19989 1 58 . 1 1 12 12 ASN N N 15 114.142 0 . . . . . A 12 ASN N . 19989 1 59 . 1 1 13 13 LEU HA H 1 4.409 0.004 . . . . . A 13 LEU HA . 19989 1 60 . 1 1 13 13 LEU HB2 H 1 1.772 0.004 . . . . . A 13 LEU HB2 . 19989 1 61 . 1 1 13 13 LEU HB3 H 1 1.398 0.007 . . . . . A 13 LEU HB3 . 19989 1 62 . 1 1 13 13 LEU HG H 1 1.516 0.006 . . . . . A 13 LEU HG . 19989 1 63 . 1 1 13 13 LEU HD11 H 1 0.823 0.004 . . . . . A 13 LEU HD11 . 19989 1 64 . 1 1 13 13 LEU HD12 H 1 0.823 0.004 . . . . . A 13 LEU HD12 . 19989 1 65 . 1 1 13 13 LEU HD13 H 1 0.823 0.004 . . . . . A 13 LEU HD13 . 19989 1 66 . 1 1 13 13 LEU HD21 H 1 0.65 0.002 . . . . . A 13 LEU HD21 . 19989 1 67 . 1 1 13 13 LEU HD22 H 1 0.65 0.002 . . . . . A 13 LEU HD22 . 19989 1 68 . 1 1 13 13 LEU HD23 H 1 0.65 0.002 . . . . . A 13 LEU HD23 . 19989 1 69 . 1 1 13 13 LEU CA C 13 54.193 0.258 . . . . . A 13 LEU CA . 19989 1 70 . 1 1 13 13 LEU CB C 13 43.034 0.153 . . . . . A 13 LEU CB . 19989 1 71 . 1 1 13 13 LEU CG C 13 27.135 0.105 . . . . . A 13 LEU CG . 19989 1 72 . 1 1 13 13 LEU CD1 C 13 25.595 0.121 . . . . . A 13 LEU CD1 . 19989 1 73 . 1 1 13 13 LEU CD2 C 13 23.952 0.026 . . . . . A 13 LEU CD2 . 19989 1 74 . 1 1 13 13 LEU N N 15 121.265 0.018 . . . . . A 13 LEU N . 19989 1 75 . 1 1 14 14 ALA H H 1 8.801 0.003 . . . . . A 14 ALA H . 19989 1 76 . 1 1 14 14 ALA HA H 1 4.354 0.01 . . . . . A 14 ALA HA . 19989 1 77 . 1 1 14 14 ALA HB1 H 1 1.623 0.001 . . . . . A 14 ALA HB1 . 19989 1 78 . 1 1 14 14 ALA HB2 H 1 1.623 0.001 . . . . . A 14 ALA HB2 . 19989 1 79 . 1 1 14 14 ALA HB3 H 1 1.623 0.001 . . . . . A 14 ALA HB3 . 19989 1 80 . 1 1 14 14 ALA CA C 13 53.126 0.195 . . . . . A 14 ALA CA . 19989 1 81 . 1 1 14 14 ALA CB C 13 19.295 0.077 . . . . . A 14 ALA CB . 19989 1 82 . 1 1 14 14 ALA N N 15 125.366 0.117 . . . . . A 14 ALA N . 19989 1 83 . 1 1 15 15 ASN HA H 1 5.002 0.008 . . . . . A 15 ASN HA . 19989 1 84 . 1 1 15 15 ASN HB2 H 1 2.908 0.005 . . . . . A 15 ASN HB2 . 19989 1 85 . 1 1 15 15 ASN HB3 H 1 2.908 0.005 . . . . . A 15 ASN HB3 . 19989 1 86 . 1 1 15 15 ASN HD21 H 1 7.541 0 . . . . . A 15 ASN HD21 . 19989 1 87 . 1 1 15 15 ASN HD22 H 1 6.901 0 . . . . . A 15 ASN HD22 . 19989 1 88 . 1 1 15 15 ASN CA C 13 53.62 0.092 . . . . . A 15 ASN CA . 19989 1 89 . 1 1 15 15 ASN CB C 13 39.984 0.052 . . . . . A 15 ASN CB . 19989 1 90 . 1 1 15 15 ASN N N 15 120.002 0.097 . . . . . A 15 ASN N . 19989 1 91 . 1 1 15 15 ASN ND2 N 15 112.941 0.01 . . . . . A 15 ASN ND2 . 19989 1 92 . 1 1 16 16 ARG H H 1 7.702 0.003 . . . . . A 16 ARG H . 19989 1 93 . 1 1 16 16 ARG HA H 1 4.242 0.007 . . . . . A 16 ARG HA . 19989 1 94 . 1 1 16 16 ARG HB2 H 1 1.631 0.004 . . . . . A 16 ARG HB2 . 19989 1 95 . 1 1 16 16 ARG HB3 H 1 1.557 0.007 . . . . . A 16 ARG HB3 . 19989 1 96 . 1 1 16 16 ARG HG2 H 1 1.486 0.012 . . . . . A 16 ARG HG2 . 19989 1 97 . 1 1 16 16 ARG HG3 H 1 1.376 0.005 . . . . . A 16 ARG HG3 . 19989 1 98 . 1 1 16 16 ARG HD2 H 1 3.017 0.004 . . . . . A 16 ARG HD2 . 19989 1 99 . 1 1 16 16 ARG HD3 H 1 2.801 0.003 . . . . . A 16 ARG HD3 . 19989 1 100 . 1 1 16 16 ARG CA C 13 55.011 0.057 . . . . . A 16 ARG CA . 19989 1 101 . 1 1 16 16 ARG CB C 13 32.211 0.073 . . . . . A 16 ARG CB . 19989 1 102 . 1 1 16 16 ARG CG C 13 26.588 0.46 . . . . . A 16 ARG CG . 19989 1 103 . 1 1 16 16 ARG CD C 13 43.62 0 . . . . . A 16 ARG CD . 19989 1 104 . 1 1 16 16 ARG N N 15 120.137 0.028 . . . . . A 16 ARG N . 19989 1 105 . 1 1 17 17 LYS H H 1 7.395 0.002 . . . . . A 17 LYS H . 19989 1 106 . 1 1 17 17 LYS HA H 1 1.457 0.002 . . . . . A 17 LYS HA . 19989 1 107 . 1 1 17 17 LYS HB2 H 1 0.811 0.003 . . . . . A 17 LYS HB2 . 19989 1 108 . 1 1 17 17 LYS HB3 H 1 0.701 0.004 . . . . . A 17 LYS HB3 . 19989 1 109 . 1 1 17 17 LYS HG2 H 1 0.626 0.002 . . . . . A 17 LYS HG2 . 19989 1 110 . 1 1 17 17 LYS HG3 H 1 0.393 0.001 . . . . . A 17 LYS HG3 . 19989 1 111 . 1 1 17 17 LYS HD2 H 1 1.337 0.002 . . . . . A 17 LYS HD2 . 19989 1 112 . 1 1 17 17 LYS HD3 H 1 1.268 0.001 . . . . . A 17 LYS HD3 . 19989 1 113 . 1 1 17 17 LYS HE2 H 1 2.736 0.003 . . . . . A 17 LYS HE2 . 19989 1 114 . 1 1 17 17 LYS HE3 H 1 2.628 0.002 . . . . . A 17 LYS HE3 . 19989 1 115 . 1 1 17 17 LYS CA C 13 55.899 0.057 . . . . . A 17 LYS CA . 19989 1 116 . 1 1 17 17 LYS CB C 13 32.835 0.158 . . . . . A 17 LYS CB . 19989 1 117 . 1 1 17 17 LYS CG C 13 24.147 0.085 . . . . . A 17 LYS CG . 19989 1 118 . 1 1 17 17 LYS CD C 13 29.573 0.016 . . . . . A 17 LYS CD . 19989 1 119 . 1 1 17 17 LYS CE C 13 41.842 0.014 . . . . . A 17 LYS CE . 19989 1 120 . 1 1 17 17 LYS N N 15 119.879 0.171 . . . . . A 17 LYS N . 19989 1 121 . 1 1 18 18 ILE H H 1 5.286 0.006 . . . . . A 18 ILE H . 19989 1 122 . 1 1 18 18 ILE HA H 1 4.102 0.003 . . . . . A 18 ILE HA . 19989 1 123 . 1 1 18 18 ILE HB H 1 1.294 0.001 . . . . . A 18 ILE HB . 19989 1 124 . 1 1 18 18 ILE HG12 H 1 1.433 0.011 . . . . . A 18 ILE HG12 . 19989 1 125 . 1 1 18 18 ILE HG13 H 1 0.787 0.004 . . . . . A 18 ILE HG13 . 19989 1 126 . 1 1 18 18 ILE HG21 H 1 0.699 0.017 . . . . . A 18 ILE HG21 . 19989 1 127 . 1 1 18 18 ILE HG22 H 1 0.699 0.017 . . . . . A 18 ILE HG22 . 19989 1 128 . 1 1 18 18 ILE HG23 H 1 0.699 0.017 . . . . . A 18 ILE HG23 . 19989 1 129 . 1 1 18 18 ILE HD11 H 1 0.709 0.01 . . . . . A 18 ILE HD11 . 19989 1 130 . 1 1 18 18 ILE HD12 H 1 0.709 0.01 . . . . . A 18 ILE HD12 . 19989 1 131 . 1 1 18 18 ILE HD13 H 1 0.709 0.01 . . . . . A 18 ILE HD13 . 19989 1 132 . 1 1 18 18 ILE CA C 13 57.292 0.034 . . . . . A 18 ILE CA . 19989 1 133 . 1 1 18 18 ILE CB C 13 40.746 0.015 . . . . . A 18 ILE CB . 19989 1 134 . 1 1 18 18 ILE CG1 C 13 27.027 0.032 . . . . . A 18 ILE CG1 . 19989 1 135 . 1 1 18 18 ILE CG2 C 13 16.842 0.066 . . . . . A 18 ILE CG2 . 19989 1 136 . 1 1 18 18 ILE CD1 C 13 13.84 0.206 . . . . . A 18 ILE CD1 . 19989 1 137 . 1 1 18 18 ILE N N 15 124.806 0.148 . . . . . A 18 ILE N . 19989 1 138 . 1 1 19 19 PRO HA H 1 4.109 0.005 . . . . . A 19 PRO HA . 19989 1 139 . 1 1 19 19 PRO HB2 H 1 2.291 0.007 . . . . . A 19 PRO HB2 . 19989 1 140 . 1 1 19 19 PRO HB3 H 1 1.627 0.004 . . . . . A 19 PRO HB3 . 19989 1 141 . 1 1 19 19 PRO HG2 H 1 1.893 0.003 . . . . . A 19 PRO HG2 . 19989 1 142 . 1 1 19 19 PRO HG3 H 1 1.82 0.006 . . . . . A 19 PRO HG3 . 19989 1 143 . 1 1 19 19 PRO HD2 H 1 3.732 0.004 . . . . . A 19 PRO HD2 . 19989 1 144 . 1 1 19 19 PRO HD3 H 1 3.24 0.006 . . . . . A 19 PRO HD3 . 19989 1 145 . 1 1 19 19 PRO CA C 13 63.25 0.063 . . . . . A 19 PRO CA . 19989 1 146 . 1 1 19 19 PRO CB C 13 32.322 0.072 . . . . . A 19 PRO CB . 19989 1 147 . 1 1 19 19 PRO CG C 13 27.951 0.191 . . . . . A 19 PRO CG . 19989 1 148 . 1 1 19 19 PRO CD C 13 51.371 0.105 . . . . . A 19 PRO CD . 19989 1 149 . 1 1 19 19 PRO N N 15 139.109 0.038 . . . . . A 19 PRO N . 19989 1 150 . 1 1 20 20 LEU H H 1 8.015 0.001 . . . . . A 20 LEU H . 19989 1 151 . 1 1 20 20 LEU HA H 1 3.646 0.003 . . . . . A 20 LEU HA . 19989 1 152 . 1 1 20 20 LEU HB2 H 1 1.353 0.006 . . . . . A 20 LEU HB2 . 19989 1 153 . 1 1 20 20 LEU HB3 H 1 0.862 0.003 . . . . . A 20 LEU HB3 . 19989 1 154 . 1 1 20 20 LEU HG H 1 1.462 0.003 . . . . . A 20 LEU HG . 19989 1 155 . 1 1 20 20 LEU HD11 H 1 0.541 0.006 . . . . . A 20 LEU HD11 . 19989 1 156 . 1 1 20 20 LEU HD12 H 1 0.541 0.006 . . . . . A 20 LEU HD12 . 19989 1 157 . 1 1 20 20 LEU HD13 H 1 0.541 0.006 . . . . . A 20 LEU HD13 . 19989 1 158 . 1 1 20 20 LEU HD21 H 1 0.48 0.009 . . . . . A 20 LEU HD21 . 19989 1 159 . 1 1 20 20 LEU HD22 H 1 0.48 0.009 . . . . . A 20 LEU HD22 . 19989 1 160 . 1 1 20 20 LEU HD23 H 1 0.48 0.009 . . . . . A 20 LEU HD23 . 19989 1 161 . 1 1 20 20 LEU CA C 13 58.242 0.057 . . . . . A 20 LEU CA . 19989 1 162 . 1 1 20 20 LEU CB C 13 41.696 0.104 . . . . . A 20 LEU CB . 19989 1 163 . 1 1 20 20 LEU CG C 13 26.69 0 . . . . . A 20 LEU CG . 19989 1 164 . 1 1 20 20 LEU CD1 C 13 24.168 0.208 . . . . . A 20 LEU CD1 . 19989 1 165 . 1 1 20 20 LEU CD2 C 13 23.747 0.237 . . . . . A 20 LEU CD2 . 19989 1 166 . 1 1 20 20 LEU N N 15 124.304 0.065 . . . . . A 20 LEU N . 19989 1 167 . 1 1 21 21 GLN H H 1 8.594 0.001 . . . . . A 21 GLN H . 19989 1 168 . 1 1 21 21 GLN HA H 1 4.179 0.005 . . . . . A 21 GLN HA . 19989 1 169 . 1 1 21 21 GLN HB2 H 1 2.114 0.002 . . . . . A 21 GLN HB2 . 19989 1 170 . 1 1 21 21 GLN HB3 H 1 2.045 0.005 . . . . . A 21 GLN HB3 . 19989 1 171 . 1 1 21 21 GLN HG2 H 1 2.404 0.002 . . . . . A 21 GLN HG2 . 19989 1 172 . 1 1 21 21 GLN HG3 H 1 2.404 0.002 . . . . . A 21 GLN HG3 . 19989 1 173 . 1 1 21 21 GLN HE21 H 1 7.341 0 . . . . . A 21 GLN HE21 . 19989 1 174 . 1 1 21 21 GLN HE22 H 1 6.798 0.037 . . . . . A 21 GLN HE22 . 19989 1 175 . 1 1 21 21 GLN CA C 13 58.062 0.02 . . . . . A 21 GLN CA . 19989 1 176 . 1 1 21 21 GLN CB C 13 27.706 0.023 . . . . . A 21 GLN CB . 19989 1 177 . 1 1 21 21 GLN CG C 13 34.002 0.048 . . . . . A 21 GLN CG . 19989 1 178 . 1 1 21 21 GLN N N 15 113.324 0.085 . . . . . A 21 GLN N . 19989 1 179 . 1 1 21 21 GLN NE2 N 15 110.978 0.326 . . . . . A 21 GLN NE2 . 19989 1 180 . 1 1 22 22 ARG H H 1 7.843 0.002 . . . . . A 22 ARG H . 19989 1 181 . 1 1 22 22 ARG HA H 1 4.34 0.006 . . . . . A 22 ARG HA . 19989 1 182 . 1 1 22 22 ARG HB2 H 1 2.192 0.009 . . . . . A 22 ARG HB2 . 19989 1 183 . 1 1 22 22 ARG HB3 H 1 1.715 0.004 . . . . . A 22 ARG HB3 . 19989 1 184 . 1 1 22 22 ARG HG2 H 1 1.589 0.003 . . . . . A 22 ARG HG2 . 19989 1 185 . 1 1 22 22 ARG HG3 H 1 1.589 0.003 . . . . . A 22 ARG HG3 . 19989 1 186 . 1 1 22 22 ARG HD2 H 1 3.154 0.005 . . . . . A 22 ARG HD2 . 19989 1 187 . 1 1 22 22 ARG HD3 H 1 3.025 0.004 . . . . . A 22 ARG HD3 . 19989 1 188 . 1 1 22 22 ARG CA C 13 55.518 0.105 . . . . . A 22 ARG CA . 19989 1 189 . 1 1 22 22 ARG CB C 13 30.378 0.043 . . . . . A 22 ARG CB . 19989 1 190 . 1 1 22 22 ARG CG C 13 27.323 0.069 . . . . . A 22 ARG CG . 19989 1 191 . 1 1 22 22 ARG CD C 13 42.987 0.103 . . . . . A 22 ARG CD . 19989 1 192 . 1 1 22 22 ARG N N 15 115.277 0.048 . . . . . A 22 ARG N . 19989 1 193 . 1 1 23 23 LEU H H 1 7.645 0.002 . . . . . A 23 LEU H . 19989 1 194 . 1 1 23 23 LEU HA H 1 4.353 0.004 . . . . . A 23 LEU HA . 19989 1 195 . 1 1 23 23 LEU HB2 H 1 2.237 0.004 . . . . . A 23 LEU HB2 . 19989 1 196 . 1 1 23 23 LEU HB3 H 1 1.346 0.003 . . . . . A 23 LEU HB3 . 19989 1 197 . 1 1 23 23 LEU HG H 1 1.71 0.005 . . . . . A 23 LEU HG . 19989 1 198 . 1 1 23 23 LEU HD11 H 1 0.628 0.002 . . . . . A 23 LEU HD11 . 19989 1 199 . 1 1 23 23 LEU HD12 H 1 0.628 0.002 . . . . . A 23 LEU HD12 . 19989 1 200 . 1 1 23 23 LEU HD13 H 1 0.628 0.002 . . . . . A 23 LEU HD13 . 19989 1 201 . 1 1 23 23 LEU HD21 H 1 0.516 0.002 . . . . . A 23 LEU HD21 . 19989 1 202 . 1 1 23 23 LEU HD22 H 1 0.516 0.002 . . . . . A 23 LEU HD22 . 19989 1 203 . 1 1 23 23 LEU HD23 H 1 0.516 0.002 . . . . . A 23 LEU HD23 . 19989 1 204 . 1 1 23 23 LEU CA C 13 55.567 0.073 . . . . . A 23 LEU CA . 19989 1 205 . 1 1 23 23 LEU CB C 13 44.537 0.039 . . . . . A 23 LEU CB . 19989 1 206 . 1 1 23 23 LEU CG C 13 25.707 0.006 . . . . . A 23 LEU CG . 19989 1 207 . 1 1 23 23 LEU CD1 C 13 23.65 0 . . . . . A 23 LEU CD1 . 19989 1 208 . 1 1 23 23 LEU CD2 C 13 25.817 0.004 . . . . . A 23 LEU CD2 . 19989 1 209 . 1 1 23 23 LEU N N 15 119.2 0.016 . . . . . A 23 LEU N . 19989 1 210 . 1 1 24 24 GLU H H 1 9.173 0.006 . . . . . A 24 GLU H . 19989 1 211 . 1 1 24 24 GLU HA H 1 4.657 0.004 . . . . . A 24 GLU HA . 19989 1 212 . 1 1 24 24 GLU HB2 H 1 1.898 0.006 . . . . . A 24 GLU HB2 . 19989 1 213 . 1 1 24 24 GLU HB3 H 1 1.668 0.002 . . . . . A 24 GLU HB3 . 19989 1 214 . 1 1 24 24 GLU HG2 H 1 2.149 0.002 . . . . . A 24 GLU HG2 . 19989 1 215 . 1 1 24 24 GLU HG3 H 1 2.149 0.002 . . . . . A 24 GLU HG3 . 19989 1 216 . 1 1 24 24 GLU CA C 13 57.712 0.151 . . . . . A 24 GLU CA . 19989 1 217 . 1 1 24 24 GLU CB C 13 33.147 0.08 . . . . . A 24 GLU CB . 19989 1 218 . 1 1 24 24 GLU CG C 13 36.47 0 . . . . . A 24 GLU CG . 19989 1 219 . 1 1 24 24 GLU N N 15 120.73 0.075 . . . . . A 24 GLU N . 19989 1 220 . 1 1 25 25 SER H H 1 8.156 0.004 . . . . . A 25 SER H . 19989 1 221 . 1 1 25 25 SER HA H 1 4.773 0.003 . . . . . A 25 SER HA . 19989 1 222 . 1 1 25 25 SER HB2 H 1 3.966 0.001 . . . . . A 25 SER HB2 . 19989 1 223 . 1 1 25 25 SER HB3 H 1 4.071 0.002 . . . . . A 25 SER HB3 . 19989 1 224 . 1 1 25 25 SER CA C 13 58.339 0.044 . . . . . A 25 SER CA . 19989 1 225 . 1 1 25 25 SER CB C 13 64.465 0.066 . . . . . A 25 SER CB . 19989 1 226 . 1 1 25 25 SER N N 15 109.289 0.067 . . . . . A 25 SER N . 19989 1 227 . 1 1 26 26 TYR H H 1 8.574 0.003 . . . . . A 26 TYR H . 19989 1 228 . 1 1 26 26 TYR HA H 1 5.746 0.002 . . . . . A 26 TYR HA . 19989 1 229 . 1 1 26 26 TYR HB2 H 1 2.319 0.002 . . . . . A 26 TYR HB2 . 19989 1 230 . 1 1 26 26 TYR HB3 H 1 2.841 0.001 . . . . . A 26 TYR HB3 . 19989 1 231 . 1 1 26 26 TYR HD1 H 1 6.731 0.011 . . . . . A 26 TYR HD1 . 19989 1 232 . 1 1 26 26 TYR HD2 H 1 6.731 0.011 . . . . . A 26 TYR HD2 . 19989 1 233 . 1 1 26 26 TYR HE1 H 1 6.819 0 . . . . . A 26 TYR HE1 . 19989 1 234 . 1 1 26 26 TYR HE2 H 1 6.819 0 . . . . . A 26 TYR HE2 . 19989 1 235 . 1 1 26 26 TYR CA C 13 56.771 0.082 . . . . . A 26 TYR CA . 19989 1 236 . 1 1 26 26 TYR CB C 13 42.593 0.117 . . . . . A 26 TYR CB . 19989 1 237 . 1 1 26 26 TYR N N 15 115.677 0.056 . . . . . A 26 TYR N . 19989 1 238 . 1 1 27 27 ARG H H 1 8.666 0.002 . . . . . A 27 ARG H . 19989 1 239 . 1 1 27 27 ARG HA H 1 4.521 0.011 . . . . . A 27 ARG HA . 19989 1 240 . 1 1 27 27 ARG HB2 H 1 1.732 0.005 . . . . . A 27 ARG HB2 . 19989 1 241 . 1 1 27 27 ARG HB3 H 1 1.732 0.005 . . . . . A 27 ARG HB3 . 19989 1 242 . 1 1 27 27 ARG HG2 H 1 1.645 0.004 . . . . . A 27 ARG HG2 . 19989 1 243 . 1 1 27 27 ARG HG3 H 1 1.422 0.006 . . . . . A 27 ARG HG3 . 19989 1 244 . 1 1 27 27 ARG HD2 H 1 3.111 0.003 . . . . . A 27 ARG HD2 . 19989 1 245 . 1 1 27 27 ARG HD3 H 1 3.111 0.003 . . . . . A 27 ARG HD3 . 19989 1 246 . 1 1 27 27 ARG CA C 13 54.427 0.087 . . . . . A 27 ARG CA . 19989 1 247 . 1 1 27 27 ARG CB C 13 33.458 0.051 . . . . . A 27 ARG CB . 19989 1 248 . 1 1 27 27 ARG CG C 13 26.54 0 . . . . . A 27 ARG CG . 19989 1 249 . 1 1 27 27 ARG CD C 13 43.77 0 . . . . . A 27 ARG CD . 19989 1 250 . 1 1 27 27 ARG N N 15 117.676 0.053 . . . . . A 27 ARG N . 19989 1 251 . 1 1 28 28 ARG H H 1 8.845 0.003 . . . . . A 28 ARG H . 19989 1 252 . 1 1 28 28 ARG HA H 1 4.718 0.006 . . . . . A 28 ARG HA . 19989 1 253 . 1 1 28 28 ARG HB2 H 1 1.828 0.005 . . . . . A 28 ARG HB2 . 19989 1 254 . 1 1 28 28 ARG HB3 H 1 1.708 0.003 . . . . . A 28 ARG HB3 . 19989 1 255 . 1 1 28 28 ARG HG2 H 1 1.79 0.006 . . . . . A 28 ARG HG2 . 19989 1 256 . 1 1 28 28 ARG HG3 H 1 1.543 0.002 . . . . . A 28 ARG HG3 . 19989 1 257 . 1 1 28 28 ARG HD2 H 1 3.207 0.004 . . . . . A 28 ARG HD2 . 19989 1 258 . 1 1 28 28 ARG HD3 H 1 3.207 0.004 . . . . . A 28 ARG HD3 . 19989 1 259 . 1 1 28 28 ARG CA C 13 56.041 0.1 . . . . . A 28 ARG CA . 19989 1 260 . 1 1 28 28 ARG CB C 13 31.867 0.034 . . . . . A 28 ARG CB . 19989 1 261 . 1 1 28 28 ARG CG C 13 28.67 0 . . . . . A 28 ARG CG . 19989 1 262 . 1 1 28 28 ARG CD C 13 43.65 0 . . . . . A 28 ARG CD . 19989 1 263 . 1 1 28 28 ARG N N 15 121.136 0.092 . . . . . A 28 ARG N . 19989 1 264 . 1 1 29 29 ILE H H 1 8.345 0.003 . . . . . A 29 ILE H . 19989 1 265 . 1 1 29 29 ILE HA H 1 4.351 0.003 . . . . . A 29 ILE HA . 19989 1 266 . 1 1 29 29 ILE HB H 1 1.936 0.003 . . . . . A 29 ILE HB . 19989 1 267 . 1 1 29 29 ILE HG12 H 1 1.424 0.002 . . . . . A 29 ILE HG12 . 19989 1 268 . 1 1 29 29 ILE HG13 H 1 1.212 0.005 . . . . . A 29 ILE HG13 . 19989 1 269 . 1 1 29 29 ILE HG21 H 1 1.024 0.005 . . . . . A 29 ILE HG21 . 19989 1 270 . 1 1 29 29 ILE HG22 H 1 1.024 0.005 . . . . . A 29 ILE HG22 . 19989 1 271 . 1 1 29 29 ILE HG23 H 1 1.024 0.005 . . . . . A 29 ILE HG23 . 19989 1 272 . 1 1 29 29 ILE HD11 H 1 0.859 0.001 . . . . . A 29 ILE HD11 . 19989 1 273 . 1 1 29 29 ILE HD12 H 1 0.859 0.001 . . . . . A 29 ILE HD12 . 19989 1 274 . 1 1 29 29 ILE HD13 H 1 0.859 0.001 . . . . . A 29 ILE HD13 . 19989 1 275 . 1 1 29 29 ILE CA C 13 60.628 0.035 . . . . . A 29 ILE CA . 19989 1 276 . 1 1 29 29 ILE CB C 13 38.377 0.085 . . . . . A 29 ILE CB . 19989 1 277 . 1 1 29 29 ILE CG1 C 13 27.401 0.007 . . . . . A 29 ILE CG1 . 19989 1 278 . 1 1 29 29 ILE CG2 C 13 18.306 0.002 . . . . . A 29 ILE CG2 . 19989 1 279 . 1 1 29 29 ILE CD1 C 13 13.096 0.013 . . . . . A 29 ILE CD1 . 19989 1 280 . 1 1 29 29 ILE N N 15 122.817 0.111 . . . . . A 29 ILE N . 19989 1 281 . 1 1 30 30 THR HA H 1 4.471 0.005 . . . . . A 30 THR HA . 19989 1 282 . 1 1 30 30 THR HB H 1 4.345 0.004 . . . . . A 30 THR HB . 19989 1 283 . 1 1 30 30 THR HG21 H 1 1.118 0.003 . . . . . A 30 THR HG21 . 19989 1 284 . 1 1 30 30 THR HG22 H 1 1.118 0.003 . . . . . A 30 THR HG22 . 19989 1 285 . 1 1 30 30 THR HG23 H 1 1.118 0.003 . . . . . A 30 THR HG23 . 19989 1 286 . 1 1 30 30 THR CA C 13 61.32 0.231 . . . . . A 30 THR CA . 19989 1 287 . 1 1 30 30 THR CB C 13 70.259 0.166 . . . . . A 30 THR CB . 19989 1 288 . 1 1 30 30 THR CG2 C 13 21.551 0.11 . . . . . A 30 THR CG2 . 19989 1 289 . 1 1 30 30 THR N N 15 117.029 0.024 . . . . . A 30 THR N . 19989 1 290 . 1 1 31 31 SER HA H 1 4.481 0.007 . . . . . A 31 SER HA . 19989 1 291 . 1 1 31 31 SER CA C 13 58.398 0.086 . . . . . A 31 SER CA . 19989 1 292 . 1 1 31 31 SER CB C 13 63.974 0 . . . . . A 31 SER CB . 19989 1 293 . 1 1 31 31 SER N N 15 116.826 0.01 . . . . . A 31 SER N . 19989 1 294 . 1 1 32 32 GLY HA2 H 1 3.98 0.003 . . . . . A 32 GLY HA2 . 19989 1 295 . 1 1 32 32 GLY HA3 H 1 3.98 0.003 . . . . . A 32 GLY HA3 . 19989 1 296 . 1 1 32 32 GLY CA C 13 45.477 0.042 . . . . . A 32 GLY CA . 19989 1 297 . 1 1 32 32 GLY N N 15 110.589 0.033 . . . . . A 32 GLY N . 19989 1 298 . 1 1 33 33 LYS N N 15 119.924 0.021 . . . . . A 33 LYS N . 19989 1 299 . 1 1 34 34 CYS H H 1 7.494 0 . . . . . A 34 CYS H . 19989 1 300 . 1 1 34 34 CYS HA H 1 5.158 0.003 . . . . . A 34 CYS HA . 19989 1 301 . 1 1 34 34 CYS HB2 H 1 3.427 0.005 . . . . . A 34 CYS HB2 . 19989 1 302 . 1 1 34 34 CYS HB3 H 1 2.628 0.005 . . . . . A 34 CYS HB3 . 19989 1 303 . 1 1 34 34 CYS CA C 13 51.057 0.107 . . . . . A 34 CYS CA . 19989 1 304 . 1 1 34 34 CYS CB C 13 37.22 0.124 . . . . . A 34 CYS CB . 19989 1 305 . 1 1 34 34 CYS N N 15 116.935 0.015 . . . . . A 34 CYS N . 19989 1 306 . 1 1 35 35 PRO HA H 1 4.36 0.004 . . . . . A 35 PRO HA . 19989 1 307 . 1 1 35 35 PRO HB2 H 1 2.361 0.004 . . . . . A 35 PRO HB2 . 19989 1 308 . 1 1 35 35 PRO HB3 H 1 2.361 0.004 . . . . . A 35 PRO HB3 . 19989 1 309 . 1 1 35 35 PRO HG2 H 1 2.074 0.042 . . . . . A 35 PRO HG2 . 19989 1 310 . 1 1 35 35 PRO HG3 H 1 2.008 0.01 . . . . . A 35 PRO HG3 . 19989 1 311 . 1 1 35 35 PRO HD2 H 1 3.566 0.003 . . . . . A 35 PRO HD2 . 19989 1 312 . 1 1 35 35 PRO HD3 H 1 3.566 0.003 . . . . . A 35 PRO HD3 . 19989 1 313 . 1 1 35 35 PRO CA C 13 64.795 0.08 . . . . . A 35 PRO CA . 19989 1 314 . 1 1 35 35 PRO CB C 13 31.994 0.009 . . . . . A 35 PRO CB . 19989 1 315 . 1 1 35 35 PRO CG C 13 27.147 0 . . . . . A 35 PRO CG . 19989 1 316 . 1 1 35 35 PRO CD C 13 50.35 0 . . . . . A 35 PRO CD . 19989 1 317 . 1 1 35 35 PRO N N 15 134.735 0.002 . . . . . A 35 PRO N . 19989 1 318 . 1 1 36 36 GLN H H 1 7.123 0.003 . . . . . A 36 GLN H . 19989 1 319 . 1 1 36 36 GLN HA H 1 4.574 0.004 . . . . . A 36 GLN HA . 19989 1 320 . 1 1 36 36 GLN HB2 H 1 2.039 0.006 . . . . . A 36 GLN HB2 . 19989 1 321 . 1 1 36 36 GLN HB3 H 1 1.913 0.001 . . . . . A 36 GLN HB3 . 19989 1 322 . 1 1 36 36 GLN HG2 H 1 2.155 0.001 . . . . . A 36 GLN HG2 . 19989 1 323 . 1 1 36 36 GLN HG3 H 1 2.155 0.001 . . . . . A 36 GLN HG3 . 19989 1 324 . 1 1 36 36 GLN HE21 H 1 7.254 0 . . . . . A 36 GLN HE21 . 19989 1 325 . 1 1 36 36 GLN HE22 H 1 6.61 0.01 . . . . . A 36 GLN HE22 . 19989 1 326 . 1 1 36 36 GLN CA C 13 54.242 0.043 . . . . . A 36 GLN CA . 19989 1 327 . 1 1 36 36 GLN CB C 13 30.94 0.121 . . . . . A 36 GLN CB . 19989 1 328 . 1 1 36 36 GLN CG C 13 33.12 0.054 . . . . . A 36 GLN CG . 19989 1 329 . 1 1 36 36 GLN N N 15 112.417 0.088 . . . . . A 36 GLN N . 19989 1 330 . 1 1 36 36 GLN NE2 N 15 110.238 0.027 . . . . . A 36 GLN NE2 . 19989 1 331 . 1 1 37 37 LYS HA H 1 4.25 0.007 . . . . . A 37 LYS HA . 19989 1 332 . 1 1 37 37 LYS HB2 H 1 1.807 0.008 . . . . . A 37 LYS HB2 . 19989 1 333 . 1 1 37 37 LYS HB3 H 1 1.807 0.008 . . . . . A 37 LYS HB3 . 19989 1 334 . 1 1 37 37 LYS HG2 H 1 1.421 0.001 . . . . . A 37 LYS HG2 . 19989 1 335 . 1 1 37 37 LYS HG3 H 1 1.417 0 . . . . . A 37 LYS HG3 . 19989 1 336 . 1 1 37 37 LYS HD2 H 1 1.653 0 . . . . . A 37 LYS HD2 . 19989 1 337 . 1 1 37 37 LYS HD3 H 1 1.653 0 . . . . . A 37 LYS HD3 . 19989 1 338 . 1 1 37 37 LYS HE2 H 1 2.966 0.004 . . . . . A 37 LYS HE2 . 19989 1 339 . 1 1 37 37 LYS HE3 H 1 2.966 0.004 . . . . . A 37 LYS HE3 . 19989 1 340 . 1 1 37 37 LYS CA C 13 56.388 0.077 . . . . . A 37 LYS CA . 19989 1 341 . 1 1 37 37 LYS CB C 13 31.857 0.077 . . . . . A 37 LYS CB . 19989 1 342 . 1 1 37 37 LYS CG C 13 25.52 0 . . . . . A 37 LYS CG . 19989 1 343 . 1 1 37 37 LYS CD C 13 29.22 0 . . . . . A 37 LYS CD . 19989 1 344 . 1 1 37 37 LYS CE C 13 42.38 0 . . . . . A 37 LYS CE . 19989 1 345 . 1 1 37 37 LYS N N 15 124.167 0.02 . . . . . A 37 LYS N . 19989 1 346 . 1 1 38 38 ALA H H 1 7.707 0.001 . . . . . A 38 ALA H . 19989 1 347 . 1 1 38 38 ALA HA H 1 4.729 0.002 . . . . . A 38 ALA HA . 19989 1 348 . 1 1 38 38 ALA HB1 H 1 1.343 0.003 . . . . . A 38 ALA HB1 . 19989 1 349 . 1 1 38 38 ALA HB2 H 1 1.343 0.003 . . . . . A 38 ALA HB2 . 19989 1 350 . 1 1 38 38 ALA HB3 H 1 1.343 0.003 . . . . . A 38 ALA HB3 . 19989 1 351 . 1 1 38 38 ALA CA C 13 51.5 0.084 . . . . . A 38 ALA CA . 19989 1 352 . 1 1 38 38 ALA CB C 13 23.16 0.087 . . . . . A 38 ALA CB . 19989 1 353 . 1 1 38 38 ALA N N 15 121.687 0.077 . . . . . A 38 ALA N . 19989 1 354 . 1 1 39 39 VAL H H 1 8.402 0.003 . . . . . A 39 VAL H . 19989 1 355 . 1 1 39 39 VAL HA H 1 4.49 0.008 . . . . . A 39 VAL HA . 19989 1 356 . 1 1 39 39 VAL HB H 1 1.409 0.002 . . . . . A 39 VAL HB . 19989 1 357 . 1 1 39 39 VAL HG11 H 1 0.512 0.003 . . . . . A 39 VAL HG11 . 19989 1 358 . 1 1 39 39 VAL HG12 H 1 0.512 0.003 . . . . . A 39 VAL HG12 . 19989 1 359 . 1 1 39 39 VAL HG13 H 1 0.512 0.003 . . . . . A 39 VAL HG13 . 19989 1 360 . 1 1 39 39 VAL HG21 H 1 0.235 0.002 . . . . . A 39 VAL HG21 . 19989 1 361 . 1 1 39 39 VAL HG22 H 1 0.235 0.002 . . . . . A 39 VAL HG22 . 19989 1 362 . 1 1 39 39 VAL HG23 H 1 0.235 0.002 . . . . . A 39 VAL HG23 . 19989 1 363 . 1 1 39 39 VAL CA C 13 61.027 0.106 . . . . . A 39 VAL CA . 19989 1 364 . 1 1 39 39 VAL CB C 13 35.01 0.146 . . . . . A 39 VAL CB . 19989 1 365 . 1 1 39 39 VAL CG2 C 13 21.446 0.09 . . . . . A 39 VAL CG2 . 19989 1 366 . 1 1 39 39 VAL N N 15 118.743 0.038 . . . . . A 39 VAL N . 19989 1 367 . 1 1 40 40 ILE H H 1 8.778 0.001 . . . . . A 40 ILE H . 19989 1 368 . 1 1 40 40 ILE HA H 1 4.821 0.005 . . . . . A 40 ILE HA . 19989 1 369 . 1 1 40 40 ILE HB H 1 1.556 0.003 . . . . . A 40 ILE HB . 19989 1 370 . 1 1 40 40 ILE HG12 H 1 1.448 0.008 . . . . . A 40 ILE HG12 . 19989 1 371 . 1 1 40 40 ILE HG13 H 1 0.935 0.004 . . . . . A 40 ILE HG13 . 19989 1 372 . 1 1 40 40 ILE HG21 H 1 0.754 0.007 . . . . . A 40 ILE HG21 . 19989 1 373 . 1 1 40 40 ILE HG22 H 1 0.754 0.007 . . . . . A 40 ILE HG22 . 19989 1 374 . 1 1 40 40 ILE HG23 H 1 0.754 0.007 . . . . . A 40 ILE HG23 . 19989 1 375 . 1 1 40 40 ILE HD11 H 1 0.714 0.006 . . . . . A 40 ILE HD11 . 19989 1 376 . 1 1 40 40 ILE HD12 H 1 0.714 0.006 . . . . . A 40 ILE HD12 . 19989 1 377 . 1 1 40 40 ILE HD13 H 1 0.714 0.006 . . . . . A 40 ILE HD13 . 19989 1 378 . 1 1 40 40 ILE CA C 13 59.913 0.02 . . . . . A 40 ILE CA . 19989 1 379 . 1 1 40 40 ILE CB C 13 40.08 0.05 . . . . . A 40 ILE CB . 19989 1 380 . 1 1 40 40 ILE CG1 C 13 28.026 0.045 . . . . . A 40 ILE CG1 . 19989 1 381 . 1 1 40 40 ILE CG2 C 13 18.302 0.01 . . . . . A 40 ILE CG2 . 19989 1 382 . 1 1 40 40 ILE CD1 C 13 14.115 0.032 . . . . . A 40 ILE CD1 . 19989 1 383 . 1 1 40 40 ILE N N 15 123.186 0.059 . . . . . A 40 ILE N . 19989 1 384 . 1 1 41 41 PHE H H 1 9.441 0.003 . . . . . A 41 PHE H . 19989 1 385 . 1 1 41 41 PHE HA H 1 5.229 0.005 . . . . . A 41 PHE HA . 19989 1 386 . 1 1 41 41 PHE HB2 H 1 3.022 0.003 . . . . . A 41 PHE HB2 . 19989 1 387 . 1 1 41 41 PHE HB3 H 1 2.88 0.003 . . . . . A 41 PHE HB3 . 19989 1 388 . 1 1 41 41 PHE HD1 H 1 7.215 0.017 . . . . . A 41 PHE HD1 . 19989 1 389 . 1 1 41 41 PHE HD2 H 1 7.215 0.017 . . . . . A 41 PHE HD2 . 19989 1 390 . 1 1 41 41 PHE HE1 H 1 6.779 0.008 . . . . . A 41 PHE HE1 . 19989 1 391 . 1 1 41 41 PHE HE2 H 1 6.779 0.008 . . . . . A 41 PHE HE2 . 19989 1 392 . 1 1 41 41 PHE CA C 13 58.06 0.074 . . . . . A 41 PHE CA . 19989 1 393 . 1 1 41 41 PHE CB C 13 41.769 0.109 . . . . . A 41 PHE CB . 19989 1 394 . 1 1 41 41 PHE N N 15 126.82 0.044 . . . . . A 41 PHE N . 19989 1 395 . 1 1 42 42 LYS H H 1 8.881 0.003 . . . . . A 42 LYS H . 19989 1 396 . 1 1 42 42 LYS HA H 1 5.492 0.002 . . . . . A 42 LYS HA . 19989 1 397 . 1 1 42 42 LYS HB2 H 1 1.716 0.003 . . . . . A 42 LYS HB2 . 19989 1 398 . 1 1 42 42 LYS HB3 H 1 1.95 0.001 . . . . . A 42 LYS HB3 . 19989 1 399 . 1 1 42 42 LYS HG2 H 1 1.542 0.003 . . . . . A 42 LYS HG2 . 19989 1 400 . 1 1 42 42 LYS HG3 H 1 1.447 0.001 . . . . . A 42 LYS HG3 . 19989 1 401 . 1 1 42 42 LYS HD2 H 1 1.613 0.005 . . . . . A 42 LYS HD2 . 19989 1 402 . 1 1 42 42 LYS HD3 H 1 1.613 0.005 . . . . . A 42 LYS HD3 . 19989 1 403 . 1 1 42 42 LYS HE2 H 1 2.917 0.002 . . . . . A 42 LYS HE2 . 19989 1 404 . 1 1 42 42 LYS HE3 H 1 2.917 0.002 . . . . . A 42 LYS HE3 . 19989 1 405 . 1 1 42 42 LYS CA C 13 54.754 0.043 . . . . . A 42 LYS CA . 19989 1 406 . 1 1 42 42 LYS CB C 13 33.722 0.063 . . . . . A 42 LYS CB . 19989 1 407 . 1 1 42 42 LYS CG C 13 24.35 0 . . . . . A 42 LYS CG . 19989 1 408 . 1 1 42 42 LYS CD C 13 28.87 0 . . . . . A 42 LYS CD . 19989 1 409 . 1 1 42 42 LYS CE C 13 41.82 0 . . . . . A 42 LYS CE . 19989 1 410 . 1 1 42 42 LYS N N 15 123.088 0.035 . . . . . A 42 LYS N . 19989 1 411 . 1 1 43 43 THR H H 1 9.149 0.002 . . . . . A 43 THR H . 19989 1 412 . 1 1 43 43 THR HA H 1 5.326 0.003 . . . . . A 43 THR HA . 19989 1 413 . 1 1 43 43 THR HB H 1 4.934 0.003 . . . . . A 43 THR HB . 19989 1 414 . 1 1 43 43 THR HG21 H 1 1.28 0.009 . . . . . A 43 THR HG21 . 19989 1 415 . 1 1 43 43 THR HG22 H 1 1.28 0.009 . . . . . A 43 THR HG22 . 19989 1 416 . 1 1 43 43 THR HG23 H 1 1.28 0.009 . . . . . A 43 THR HG23 . 19989 1 417 . 1 1 43 43 THR CA C 13 60.39 0.05 . . . . . A 43 THR CA . 19989 1 418 . 1 1 43 43 THR CB C 13 72.412 0.145 . . . . . A 43 THR CB . 19989 1 419 . 1 1 43 43 THR CG2 C 13 21.62 0.117 . . . . . A 43 THR CG2 . 19989 1 420 . 1 1 43 43 THR N N 15 116.776 0.054 . . . . . A 43 THR N . 19989 1 421 . 1 1 44 44 LYS H H 1 8.729 0.001 . . . . . A 44 LYS H . 19989 1 422 . 1 1 44 44 LYS HA H 1 5.229 0 . . . . . A 44 LYS HA . 19989 1 423 . 1 1 44 44 LYS HB2 H 1 2.038 0 . . . . . A 44 LYS HB2 . 19989 1 424 . 1 1 44 44 LYS HB3 H 1 1.714 0 . . . . . A 44 LYS HB3 . 19989 1 425 . 1 1 44 44 LYS HE2 H 1 3.024 0.001 . . . . . A 44 LYS HE2 . 19989 1 426 . 1 1 44 44 LYS HE3 H 1 2.87 0.001 . . . . . A 44 LYS HE3 . 19989 1 427 . 1 1 44 44 LYS CA C 13 58.519 0.002 . . . . . A 44 LYS CA . 19989 1 428 . 1 1 44 44 LYS CB C 13 32.745 0 . . . . . A 44 LYS CB . 19989 1 429 . 1 1 44 44 LYS CE C 13 41.603 0 . . . . . A 44 LYS CE . 19989 1 430 . 1 1 44 44 LYS N N 15 119.85 0.038 . . . . . A 44 LYS N . 19989 1 431 . 1 1 45 45 LEU H H 1 7.741 0 . . . . . A 45 LEU H . 19989 1 432 . 1 1 45 45 LEU HA H 1 4.511 0.003 . . . . . A 45 LEU HA . 19989 1 433 . 1 1 45 45 LEU HB2 H 1 1.82 0.002 . . . . . A 45 LEU HB2 . 19989 1 434 . 1 1 45 45 LEU HB3 H 1 1.629 0.006 . . . . . A 45 LEU HB3 . 19989 1 435 . 1 1 45 45 LEU HG H 1 1.621 0.006 . . . . . A 45 LEU HG . 19989 1 436 . 1 1 45 45 LEU HD11 H 1 0.942 0.004 . . . . . A 45 LEU HD11 . 19989 1 437 . 1 1 45 45 LEU HD12 H 1 0.942 0.004 . . . . . A 45 LEU HD12 . 19989 1 438 . 1 1 45 45 LEU HD13 H 1 0.942 0.004 . . . . . A 45 LEU HD13 . 19989 1 439 . 1 1 45 45 LEU HD21 H 1 0.871 0.003 . . . . . A 45 LEU HD21 . 19989 1 440 . 1 1 45 45 LEU HD22 H 1 0.871 0.003 . . . . . A 45 LEU HD22 . 19989 1 441 . 1 1 45 45 LEU HD23 H 1 0.871 0.003 . . . . . A 45 LEU HD23 . 19989 1 442 . 1 1 45 45 LEU CA C 13 54.645 0.064 . . . . . A 45 LEU CA . 19989 1 443 . 1 1 45 45 LEU CB C 13 40.727 0.032 . . . . . A 45 LEU CB . 19989 1 444 . 1 1 45 45 LEU CG C 13 27.75 0.014 . . . . . A 45 LEU CG . 19989 1 445 . 1 1 45 45 LEU CD1 C 13 25.063 0.154 . . . . . A 45 LEU CD1 . 19989 1 446 . 1 1 45 45 LEU CD2 C 13 23.266 0 . . . . . A 45 LEU CD2 . 19989 1 447 . 1 1 45 45 LEU N N 15 117.279 0 . . . . . A 45 LEU N . 19989 1 448 . 1 1 46 46 ALA H H 1 8.064 0.006 . . . . . A 46 ALA H . 19989 1 449 . 1 1 46 46 ALA HA H 1 3.896 0.003 . . . . . A 46 ALA HA . 19989 1 450 . 1 1 46 46 ALA HB1 H 1 1.474 0.003 . . . . . A 46 ALA HB1 . 19989 1 451 . 1 1 46 46 ALA HB2 H 1 1.474 0.003 . . . . . A 46 ALA HB2 . 19989 1 452 . 1 1 46 46 ALA HB3 H 1 1.474 0.003 . . . . . A 46 ALA HB3 . 19989 1 453 . 1 1 46 46 ALA CA C 13 53.25 0.073 . . . . . A 46 ALA CA . 19989 1 454 . 1 1 46 46 ALA CB C 13 16.362 0.118 . . . . . A 46 ALA CB . 19989 1 455 . 1 1 46 46 ALA N N 15 118.639 0.128 . . . . . A 46 ALA N . 19989 1 456 . 1 1 47 47 LYS H H 1 7.228 0.005 . . . . . A 47 LYS H . 19989 1 457 . 1 1 47 47 LYS HA H 1 4.556 0.004 . . . . . A 47 LYS HA . 19989 1 458 . 1 1 47 47 LYS HB2 H 1 1.727 0.005 . . . . . A 47 LYS HB2 . 19989 1 459 . 1 1 47 47 LYS HB3 H 1 1.727 0.005 . . . . . A 47 LYS HB3 . 19989 1 460 . 1 1 47 47 LYS HG2 H 1 1.321 0.002 . . . . . A 47 LYS HG2 . 19989 1 461 . 1 1 47 47 LYS HG3 H 1 1.321 0.002 . . . . . A 47 LYS HG3 . 19989 1 462 . 1 1 47 47 LYS HD2 H 1 1.63 0.015 . . . . . A 47 LYS HD2 . 19989 1 463 . 1 1 47 47 LYS HD3 H 1 1.63 0.015 . . . . . A 47 LYS HD3 . 19989 1 464 . 1 1 47 47 LYS HE2 H 1 2.95 0.009 . . . . . A 47 LYS HE2 . 19989 1 465 . 1 1 47 47 LYS HE3 H 1 2.95 0.009 . . . . . A 47 LYS HE3 . 19989 1 466 . 1 1 47 47 LYS CA C 13 55.063 0.027 . . . . . A 47 LYS CA . 19989 1 467 . 1 1 47 47 LYS CB C 13 33.836 0.06 . . . . . A 47 LYS CB . 19989 1 468 . 1 1 47 47 LYS CG C 13 24.93 0 . . . . . A 47 LYS CG . 19989 1 469 . 1 1 47 47 LYS CD C 13 28.799 0.155 . . . . . A 47 LYS CD . 19989 1 470 . 1 1 47 47 LYS CE C 13 42.37 0 . . . . . A 47 LYS CE . 19989 1 471 . 1 1 47 47 LYS N N 15 117.5 0.12 . . . . . A 47 LYS N . 19989 1 472 . 1 1 48 48 ASP H H 1 8.257 0.001 . . . . . A 48 ASP H . 19989 1 473 . 1 1 48 48 ASP HA H 1 5.685 0.002 . . . . . A 48 ASP HA . 19989 1 474 . 1 1 48 48 ASP HB2 H 1 2.361 0.001 . . . . . A 48 ASP HB2 . 19989 1 475 . 1 1 48 48 ASP HB3 H 1 2.59 0.003 . . . . . A 48 ASP HB3 . 19989 1 476 . 1 1 48 48 ASP CA C 13 53.547 0.139 . . . . . A 48 ASP CA . 19989 1 477 . 1 1 48 48 ASP CB C 13 42.58 0.15 . . . . . A 48 ASP CB . 19989 1 478 . 1 1 48 48 ASP N N 15 122.773 0.059 . . . . . A 48 ASP N . 19989 1 479 . 1 1 49 49 ILE H H 1 9.37 0.002 . . . . . A 49 ILE H . 19989 1 480 . 1 1 49 49 ILE HA H 1 4.543 0.018 . . . . . A 49 ILE HA . 19989 1 481 . 1 1 49 49 ILE HB H 1 1.879 0.009 . . . . . A 49 ILE HB . 19989 1 482 . 1 1 49 49 ILE HG12 H 1 1.411 0.01 . . . . . A 49 ILE HG12 . 19989 1 483 . 1 1 49 49 ILE HG13 H 1 1.193 0.009 . . . . . A 49 ILE HG13 . 19989 1 484 . 1 1 49 49 ILE HG21 H 1 1.041 0.004 . . . . . A 49 ILE HG21 . 19989 1 485 . 1 1 49 49 ILE HG22 H 1 1.041 0.004 . . . . . A 49 ILE HG22 . 19989 1 486 . 1 1 49 49 ILE HG23 H 1 1.041 0.004 . . . . . A 49 ILE HG23 . 19989 1 487 . 1 1 49 49 ILE HD11 H 1 0.672 0.004 . . . . . A 49 ILE HD11 . 19989 1 488 . 1 1 49 49 ILE HD12 H 1 0.672 0.004 . . . . . A 49 ILE HD12 . 19989 1 489 . 1 1 49 49 ILE HD13 H 1 0.672 0.004 . . . . . A 49 ILE HD13 . 19989 1 490 . 1 1 49 49 ILE CA C 13 59.999 0.044 . . . . . A 49 ILE CA . 19989 1 491 . 1 1 49 49 ILE CB C 13 41.624 0.109 . . . . . A 49 ILE CB . 19989 1 492 . 1 1 49 49 ILE CG1 C 13 27.38 0 . . . . . A 49 ILE CG1 . 19989 1 493 . 1 1 49 49 ILE CG2 C 13 17.604 0.182 . . . . . A 49 ILE CG2 . 19989 1 494 . 1 1 49 49 ILE CD1 C 13 12.98 0.089 . . . . . A 49 ILE CD1 . 19989 1 495 . 1 1 49 49 ILE N N 15 122.97 0.116 . . . . . A 49 ILE N . 19989 1 496 . 1 1 50 50 CYS H H 1 8.837 0.002 . . . . . A 50 CYS H . 19989 1 497 . 1 1 50 50 CYS HA H 1 5.263 0.006 . . . . . A 50 CYS HA . 19989 1 498 . 1 1 50 50 CYS HB2 H 1 3.729 0.007 . . . . . A 50 CYS HB2 . 19989 1 499 . 1 1 50 50 CYS HB3 H 1 2.874 0.003 . . . . . A 50 CYS HB3 . 19989 1 500 . 1 1 50 50 CYS CA C 13 57.733 0.125 . . . . . A 50 CYS CA . 19989 1 501 . 1 1 50 50 CYS CB C 13 46.567 0.12 . . . . . A 50 CYS CB . 19989 1 502 . 1 1 50 50 CYS N N 15 126.779 0.035 . . . . . A 50 CYS N . 19989 1 503 . 1 1 51 51 ALA H H 1 9.632 0.005 . . . . . A 51 ALA H . 19989 1 504 . 1 1 51 51 ALA HA H 1 4.86 0.004 . . . . . A 51 ALA HA . 19989 1 505 . 1 1 51 51 ALA HB1 H 1 1.363 0.002 . . . . . A 51 ALA HB1 . 19989 1 506 . 1 1 51 51 ALA HB2 H 1 1.363 0.002 . . . . . A 51 ALA HB2 . 19989 1 507 . 1 1 51 51 ALA HB3 H 1 1.363 0.002 . . . . . A 51 ALA HB3 . 19989 1 508 . 1 1 51 51 ALA CA C 13 51.597 0.083 . . . . . A 51 ALA CA . 19989 1 509 . 1 1 51 51 ALA CB C 13 24.402 0.147 . . . . . A 51 ALA CB . 19989 1 510 . 1 1 51 51 ALA N N 15 125.049 0.075 . . . . . A 51 ALA N . 19989 1 511 . 1 1 52 52 ASP H H 1 8.591 0.001 . . . . . A 52 ASP H . 19989 1 512 . 1 1 52 52 ASP HA H 1 4.765 0.004 . . . . . A 52 ASP HA . 19989 1 513 . 1 1 52 52 ASP HB2 H 1 2.941 0.004 . . . . . A 52 ASP HB2 . 19989 1 514 . 1 1 52 52 ASP HB3 H 1 2.53 0.004 . . . . . A 52 ASP HB3 . 19989 1 515 . 1 1 52 52 ASP CA C 13 51.173 0.16 . . . . . A 52 ASP CA . 19989 1 516 . 1 1 52 52 ASP CB C 13 43.341 0.029 . . . . . A 52 ASP CB . 19989 1 517 . 1 1 52 52 ASP N N 15 120.582 0.026 . . . . . A 52 ASP N . 19989 1 518 . 1 1 53 53 PRO HA H 1 4.051 0.002 . . . . . A 53 PRO HA . 19989 1 519 . 1 1 53 53 PRO HB2 H 1 1.938 0.008 . . . . . A 53 PRO HB2 . 19989 1 520 . 1 1 53 53 PRO HB3 H 1 1.938 0.008 . . . . . A 53 PRO HB3 . 19989 1 521 . 1 1 53 53 PRO HG2 H 1 1.827 0.003 . . . . . A 53 PRO HG2 . 19989 1 522 . 1 1 53 53 PRO HG3 H 1 1.779 0.024 . . . . . A 53 PRO HG3 . 19989 1 523 . 1 1 53 53 PRO HD2 H 1 4.063 0.047 . . . . . A 53 PRO HD2 . 19989 1 524 . 1 1 53 53 PRO HD3 H 1 4.063 0.047 . . . . . A 53 PRO HD3 . 19989 1 525 . 1 1 53 53 PRO CA C 13 63.863 0.086 . . . . . A 53 PRO CA . 19989 1 526 . 1 1 53 53 PRO CB C 13 31.872 0.06 . . . . . A 53 PRO CB . 19989 1 527 . 1 1 53 53 PRO CG C 13 26.68 0 . . . . . A 53 PRO CG . 19989 1 528 . 1 1 53 53 PRO CD C 13 51.047 0.009 . . . . . A 53 PRO CD . 19989 1 529 . 1 1 53 53 PRO N N 15 134.852 0.067 . . . . . A 53 PRO N . 19989 1 530 . 1 1 54 54 LYS H H 1 8.291 0.005 . . . . . A 54 LYS H . 19989 1 531 . 1 1 54 54 LYS HA H 1 4.003 0.003 . . . . . A 54 LYS HA . 19989 1 532 . 1 1 54 54 LYS HB2 H 1 1.789 0.01 . . . . . A 54 LYS HB2 . 19989 1 533 . 1 1 54 54 LYS HB3 H 1 1.789 0.01 . . . . . A 54 LYS HB3 . 19989 1 534 . 1 1 54 54 LYS HG2 H 1 1.407 0.002 . . . . . A 54 LYS HG2 . 19989 1 535 . 1 1 54 54 LYS HG3 H 1 1.407 0.002 . . . . . A 54 LYS HG3 . 19989 1 536 . 1 1 54 54 LYS HD2 H 1 1.696 0.003 . . . . . A 54 LYS HD2 . 19989 1 537 . 1 1 54 54 LYS HD3 H 1 1.696 0.003 . . . . . A 54 LYS HD3 . 19989 1 538 . 1 1 54 54 LYS HE2 H 1 3.005 0.002 . . . . . A 54 LYS HE2 . 19989 1 539 . 1 1 54 54 LYS HE3 H 1 3.005 0.002 . . . . . A 54 LYS HE3 . 19989 1 540 . 1 1 54 54 LYS CA C 13 57.619 0.044 . . . . . A 54 LYS CA . 19989 1 541 . 1 1 54 54 LYS CB C 13 32.148 0.104 . . . . . A 54 LYS CB . 19989 1 542 . 1 1 54 54 LYS CG C 13 25.27 0 . . . . . A 54 LYS CG . 19989 1 543 . 1 1 54 54 LYS CD C 13 29.02 0 . . . . . A 54 LYS CD . 19989 1 544 . 1 1 54 54 LYS CE C 13 41.86 0 . . . . . A 54 LYS CE . 19989 1 545 . 1 1 54 54 LYS N N 15 117.362 0.141 . . . . . A 54 LYS N . 19989 1 546 . 1 1 55 55 LYS H H 1 7.537 0.002 . . . . . A 55 LYS H . 19989 1 547 . 1 1 55 55 LYS HA H 1 4.293 0.003 . . . . . A 55 LYS HA . 19989 1 548 . 1 1 55 55 LYS HB2 H 1 1.581 0.003 . . . . . A 55 LYS HB2 . 19989 1 549 . 1 1 55 55 LYS HB3 H 1 1.825 0.006 . . . . . A 55 LYS HB3 . 19989 1 550 . 1 1 55 55 LYS HG2 H 1 1.653 0.005 . . . . . A 55 LYS HG2 . 19989 1 551 . 1 1 55 55 LYS HG3 H 1 1.469 0.004 . . . . . A 55 LYS HG3 . 19989 1 552 . 1 1 55 55 LYS HD2 H 1 1.836 0 . . . . . A 55 LYS HD2 . 19989 1 553 . 1 1 55 55 LYS HD3 H 1 1.836 0 . . . . . A 55 LYS HD3 . 19989 1 554 . 1 1 55 55 LYS HE2 H 1 3.219 0.004 . . . . . A 55 LYS HE2 . 19989 1 555 . 1 1 55 55 LYS HE3 H 1 3.141 0.031 . . . . . A 55 LYS HE3 . 19989 1 556 . 1 1 55 55 LYS CA C 13 54.859 0.081 . . . . . A 55 LYS CA . 19989 1 557 . 1 1 55 55 LYS CB C 13 32.872 0.037 . . . . . A 55 LYS CB . 19989 1 558 . 1 1 55 55 LYS CG C 13 26.081 0.012 . . . . . A 55 LYS CG . 19989 1 559 . 1 1 55 55 LYS CD C 13 28.607 0 . . . . . A 55 LYS CD . 19989 1 560 . 1 1 55 55 LYS CE C 13 42.347 0 . . . . . A 55 LYS CE . 19989 1 561 . 1 1 55 55 LYS N N 15 118.404 0.02 . . . . . A 55 LYS N . 19989 1 562 . 1 1 56 56 LYS HA H 1 3.847 0.003 . . . . . A 56 LYS HA . 19989 1 563 . 1 1 56 56 LYS HB2 H 1 1.992 0.001 . . . . . A 56 LYS HB2 . 19989 1 564 . 1 1 56 56 LYS HB3 H 1 1.992 0.001 . . . . . A 56 LYS HB3 . 19989 1 565 . 1 1 56 56 LYS HG2 H 1 1.476 0.003 . . . . . A 56 LYS HG2 . 19989 1 566 . 1 1 56 56 LYS HG3 H 1 1.476 0.003 . . . . . A 56 LYS HG3 . 19989 1 567 . 1 1 56 56 LYS HD2 H 1 1.784 0.007 . . . . . A 56 LYS HD2 . 19989 1 568 . 1 1 56 56 LYS HD3 H 1 1.649 0.004 . . . . . A 56 LYS HD3 . 19989 1 569 . 1 1 56 56 LYS HE2 H 1 3.065 0.002 . . . . . A 56 LYS HE2 . 19989 1 570 . 1 1 56 56 LYS HE3 H 1 3.065 0.002 . . . . . A 56 LYS HE3 . 19989 1 571 . 1 1 56 56 LYS CA C 13 59.874 0.098 . . . . . A 56 LYS CA . 19989 1 572 . 1 1 56 56 LYS CB C 13 32.041 0.112 . . . . . A 56 LYS CB . 19989 1 573 . 1 1 56 56 LYS CG C 13 25.11 0 . . . . . A 56 LYS CG . 19989 1 574 . 1 1 56 56 LYS CD C 13 28.99 0 . . . . . A 56 LYS CD . 19989 1 575 . 1 1 56 56 LYS CE C 13 42.79 0 . . . . . A 56 LYS CE . 19989 1 576 . 1 1 56 56 LYS N N 15 126.391 0.064 . . . . . A 56 LYS N . 19989 1 577 . 1 1 57 57 TRP H H 1 8.503 0.001 . . . . . A 57 TRP H . 19989 1 578 . 1 1 57 57 TRP HA H 1 4.551 0.002 . . . . . A 57 TRP HA . 19989 1 579 . 1 1 57 57 TRP HB2 H 1 3.467 0.001 . . . . . A 57 TRP HB2 . 19989 1 580 . 1 1 57 57 TRP HB3 H 1 3.239 0.008 . . . . . A 57 TRP HB3 . 19989 1 581 . 1 1 57 57 TRP HD1 H 1 7.608 0.008 . . . . . A 57 TRP HD1 . 19989 1 582 . 1 1 57 57 TRP HE1 H 1 10.212 0 . . . . . A 57 TRP HE1 . 19989 1 583 . 1 1 57 57 TRP HE3 H 1 7.287 0.001 . . . . . A 57 TRP HE3 . 19989 1 584 . 1 1 57 57 TRP HZ3 H 1 7.104 0.005 . . . . . A 57 TRP HZ3 . 19989 1 585 . 1 1 57 57 TRP CA C 13 59.657 0.077 . . . . . A 57 TRP CA . 19989 1 586 . 1 1 57 57 TRP CB C 13 26.948 0.101 . . . . . A 57 TRP CB . 19989 1 587 . 1 1 57 57 TRP N N 15 114.734 0.1 . . . . . A 57 TRP N . 19989 1 588 . 1 1 57 57 TRP NE1 N 15 129.702 0 . . . . . A 57 TRP NE1 . 19989 1 589 . 1 1 58 58 VAL H H 1 6.237 0.001 . . . . . A 58 VAL H . 19989 1 590 . 1 1 58 58 VAL HA H 1 2.928 0.003 . . . . . A 58 VAL HA . 19989 1 591 . 1 1 58 58 VAL HB H 1 1.969 0.002 . . . . . A 58 VAL HB . 19989 1 592 . 1 1 58 58 VAL HG11 H 1 0.504 0.003 . . . . . A 58 VAL HG11 . 19989 1 593 . 1 1 58 58 VAL HG12 H 1 0.504 0.003 . . . . . A 58 VAL HG12 . 19989 1 594 . 1 1 58 58 VAL HG13 H 1 0.504 0.003 . . . . . A 58 VAL HG13 . 19989 1 595 . 1 1 58 58 VAL HG21 H 1 -0.586 0.002 . . . . . A 58 VAL HG21 . 19989 1 596 . 1 1 58 58 VAL HG22 H 1 -0.586 0.002 . . . . . A 58 VAL HG22 . 19989 1 597 . 1 1 58 58 VAL HG23 H 1 -0.586 0.002 . . . . . A 58 VAL HG23 . 19989 1 598 . 1 1 58 58 VAL CA C 13 66.137 0.04 . . . . . A 58 VAL CA . 19989 1 599 . 1 1 58 58 VAL CB C 13 31.103 0.101 . . . . . A 58 VAL CB . 19989 1 600 . 1 1 58 58 VAL CG1 C 13 21.29 0.057 . . . . . A 58 VAL CG1 . 19989 1 601 . 1 1 58 58 VAL CG2 C 13 21.535 0.173 . . . . . A 58 VAL CG2 . 19989 1 602 . 1 1 58 58 VAL N N 15 126.381 0.041 . . . . . A 58 VAL N . 19989 1 603 . 1 1 59 59 GLN H H 1 7.454 0.012 . . . . . A 59 GLN H . 19989 1 604 . 1 1 59 59 GLN HA H 1 3.928 0.002 . . . . . A 59 GLN HA . 19989 1 605 . 1 1 59 59 GLN HB2 H 1 2.122 0.002 . . . . . A 59 GLN HB2 . 19989 1 606 . 1 1 59 59 GLN HB3 H 1 2.122 0.002 . . . . . A 59 GLN HB3 . 19989 1 607 . 1 1 59 59 GLN HG2 H 1 2.423 0.007 . . . . . A 59 GLN HG2 . 19989 1 608 . 1 1 59 59 GLN HG3 H 1 2.318 0.003 . . . . . A 59 GLN HG3 . 19989 1 609 . 1 1 59 59 GLN HE21 H 1 7.403 0.001 . . . . . A 59 GLN HE21 . 19989 1 610 . 1 1 59 59 GLN HE22 H 1 6.597 0 . . . . . A 59 GLN HE22 . 19989 1 611 . 1 1 59 59 GLN CA C 13 59.258 0.085 . . . . . A 59 GLN CA . 19989 1 612 . 1 1 59 59 GLN CB C 13 27.752 0.054 . . . . . A 59 GLN CB . 19989 1 613 . 1 1 59 59 GLN CG C 13 33.439 0.076 . . . . . A 59 GLN CG . 19989 1 614 . 1 1 59 59 GLN N N 15 120.418 0.136 . . . . . A 59 GLN N . 19989 1 615 . 1 1 59 59 GLN NE2 N 15 110.669 0.161 . . . . . A 59 GLN NE2 . 19989 1 616 . 1 1 60 60 ASP H H 1 8.953 0.005 . . . . . A 60 ASP H . 19989 1 617 . 1 1 60 60 ASP HA H 1 4.374 0.003 . . . . . A 60 ASP HA . 19989 1 618 . 1 1 60 60 ASP HB3 H 1 2.682 0.006 . . . . . A 60 ASP HB3 . 19989 1 619 . 1 1 60 60 ASP CA C 13 57.69 0.223 . . . . . A 60 ASP CA . 19989 1 620 . 1 1 60 60 ASP CB C 13 40.054 0.102 . . . . . A 60 ASP CB . 19989 1 621 . 1 1 60 60 ASP N N 15 120.017 0.031 . . . . . A 60 ASP N . 19989 1 622 . 1 1 61 61 SER H H 1 7.954 0.006 . . . . . A 61 SER H . 19989 1 623 . 1 1 61 61 SER HA H 1 4.218 0.006 . . . . . A 61 SER HA . 19989 1 624 . 1 1 61 61 SER HB2 H 1 3.48 0.001 . . . . . A 61 SER HB2 . 19989 1 625 . 1 1 61 61 SER HB3 H 1 3.48 0.001 . . . . . A 61 SER HB3 . 19989 1 626 . 1 1 61 61 SER CA C 13 63.3 0.123 . . . . . A 61 SER CA . 19989 1 627 . 1 1 61 61 SER CB C 13 63.777 0.162 . . . . . A 61 SER CB . 19989 1 628 . 1 1 61 61 SER N N 15 118.424 0.021 . . . . . A 61 SER N . 19989 1 629 . 1 1 62 62 MET H H 1 8.11 0.004 . . . . . A 62 MET H . 19989 1 630 . 1 1 62 62 MET HA H 1 3.625 0.003 . . . . . A 62 MET HA . 19989 1 631 . 1 1 62 62 MET HB2 H 1 2.015 0.004 . . . . . A 62 MET HB2 . 19989 1 632 . 1 1 62 62 MET HB3 H 1 1.672 0.006 . . . . . A 62 MET HB3 . 19989 1 633 . 1 1 62 62 MET HG2 H 1 2.245 0.002 . . . . . A 62 MET HG2 . 19989 1 634 . 1 1 62 62 MET HG3 H 1 0.514 0.003 . . . . . A 62 MET HG3 . 19989 1 635 . 1 1 62 62 MET HE1 H 1 1.788 0 . . . . . A 62 MET HE1 . 19989 1 636 . 1 1 62 62 MET HE2 H 1 1.788 0 . . . . . A 62 MET HE2 . 19989 1 637 . 1 1 62 62 MET HE3 H 1 1.788 0 . . . . . A 62 MET HE3 . 19989 1 638 . 1 1 62 62 MET CA C 13 60.422 0.021 . . . . . A 62 MET CA . 19989 1 639 . 1 1 62 62 MET CB C 13 34.113 0.062 . . . . . A 62 MET CB . 19989 1 640 . 1 1 62 62 MET CG C 13 30.652 0.028 . . . . . A 62 MET CG . 19989 1 641 . 1 1 62 62 MET CE C 13 16.234 0.113 . . . . . A 62 MET CE . 19989 1 642 . 1 1 62 62 MET N N 15 120.993 0.019 . . . . . A 62 MET N . 19989 1 643 . 1 1 63 63 LYS H H 1 7.6 0.001 . . . . . A 63 LYS H . 19989 1 644 . 1 1 63 63 LYS HA H 1 4.083 0.001 . . . . . A 63 LYS HA . 19989 1 645 . 1 1 63 63 LYS HB2 H 1 1.936 0.002 . . . . . A 63 LYS HB2 . 19989 1 646 . 1 1 63 63 LYS HB3 H 1 1.936 0.002 . . . . . A 63 LYS HB3 . 19989 1 647 . 1 1 63 63 LYS HG2 H 1 1.612 0.003 . . . . . A 63 LYS HG2 . 19989 1 648 . 1 1 63 63 LYS HG3 H 1 1.476 0.003 . . . . . A 63 LYS HG3 . 19989 1 649 . 1 1 63 63 LYS HD2 H 1 1.74 0.002 . . . . . A 63 LYS HD2 . 19989 1 650 . 1 1 63 63 LYS HD3 H 1 1.74 0.002 . . . . . A 63 LYS HD3 . 19989 1 651 . 1 1 63 63 LYS HE2 H 1 2.985 0.011 . . . . . A 63 LYS HE2 . 19989 1 652 . 1 1 63 63 LYS HE3 H 1 2.985 0.011 . . . . . A 63 LYS HE3 . 19989 1 653 . 1 1 63 63 LYS CA C 13 59.723 0.062 . . . . . A 63 LYS CA . 19989 1 654 . 1 1 63 63 LYS CB C 13 32.271 0.03 . . . . . A 63 LYS CB . 19989 1 655 . 1 1 63 63 LYS CG C 13 25.152 0.004 . . . . . A 63 LYS CG . 19989 1 656 . 1 1 63 63 LYS CD C 13 29.43 0 . . . . . A 63 LYS CD . 19989 1 657 . 1 1 63 63 LYS CE C 13 42.38 0 . . . . . A 63 LYS CE . 19989 1 658 . 1 1 63 63 LYS N N 15 117.208 0.042 . . . . . A 63 LYS N . 19989 1 659 . 1 1 64 64 TYR H H 1 7.782 0.001 . . . . . A 64 TYR H . 19989 1 660 . 1 1 64 64 TYR HA H 1 4.262 0.002 . . . . . A 64 TYR HA . 19989 1 661 . 1 1 64 64 TYR HB2 H 1 3.218 0.002 . . . . . A 64 TYR HB2 . 19989 1 662 . 1 1 64 64 TYR HB3 H 1 3.218 0.002 . . . . . A 64 TYR HB3 . 19989 1 663 . 1 1 64 64 TYR HD1 H 1 7.096 0.01 . . . . . A 64 TYR HD1 . 19989 1 664 . 1 1 64 64 TYR HD2 H 1 7.096 0.01 . . . . . A 64 TYR HD2 . 19989 1 665 . 1 1 64 64 TYR HE1 H 1 6.835 0.004 . . . . . A 64 TYR HE1 . 19989 1 666 . 1 1 64 64 TYR HE2 H 1 6.835 0.004 . . . . . A 64 TYR HE2 . 19989 1 667 . 1 1 64 64 TYR CA C 13 61.209 0.137 . . . . . A 64 TYR CA . 19989 1 668 . 1 1 64 64 TYR CB C 13 38.64 0.032 . . . . . A 64 TYR CB . 19989 1 669 . 1 1 64 64 TYR N N 15 118.896 0.034 . . . . . A 64 TYR N . 19989 1 670 . 1 1 65 65 LEU H H 1 8.103 0.001 . . . . . A 65 LEU H . 19989 1 671 . 1 1 65 65 LEU HA H 1 3.989 0.003 . . . . . A 65 LEU HA . 19989 1 672 . 1 1 65 65 LEU HB2 H 1 2.276 0.005 . . . . . A 65 LEU HB2 . 19989 1 673 . 1 1 65 65 LEU HB3 H 1 1.743 0.005 . . . . . A 65 LEU HB3 . 19989 1 674 . 1 1 65 65 LEU HG H 1 2.215 0.004 . . . . . A 65 LEU HG . 19989 1 675 . 1 1 65 65 LEU HD11 H 1 1.163 0.003 . . . . . A 65 LEU HD11 . 19989 1 676 . 1 1 65 65 LEU HD12 H 1 1.163 0.003 . . . . . A 65 LEU HD12 . 19989 1 677 . 1 1 65 65 LEU HD13 H 1 1.163 0.003 . . . . . A 65 LEU HD13 . 19989 1 678 . 1 1 65 65 LEU HD21 H 1 0.889 0.006 . . . . . A 65 LEU HD21 . 19989 1 679 . 1 1 65 65 LEU HD22 H 1 0.889 0.006 . . . . . A 65 LEU HD22 . 19989 1 680 . 1 1 65 65 LEU HD23 H 1 0.889 0.006 . . . . . A 65 LEU HD23 . 19989 1 681 . 1 1 65 65 LEU CA C 13 57.597 0.052 . . . . . A 65 LEU CA . 19989 1 682 . 1 1 65 65 LEU CB C 13 41.858 0.045 . . . . . A 65 LEU CB . 19989 1 683 . 1 1 65 65 LEU CG C 13 27.22 0 . . . . . A 65 LEU CG . 19989 1 684 . 1 1 65 65 LEU CD1 C 13 27.213 0.036 . . . . . A 65 LEU CD1 . 19989 1 685 . 1 1 65 65 LEU CD2 C 13 21.969 0 . . . . . A 65 LEU CD2 . 19989 1 686 . 1 1 65 65 LEU N N 15 119.92 0.016 . . . . . A 65 LEU N . 19989 1 687 . 1 1 66 66 ASP H H 1 8.736 0 . . . . . A 66 ASP H . 19989 1 688 . 1 1 66 66 ASP HA H 1 4.545 0.001 . . . . . A 66 ASP HA . 19989 1 689 . 1 1 66 66 ASP HB3 H 1 2.748 0.001 . . . . . A 66 ASP HB3 . 19989 1 690 . 1 1 66 66 ASP CA C 13 56.877 0.058 . . . . . A 66 ASP CA . 19989 1 691 . 1 1 66 66 ASP CB C 13 40.435 0.032 . . . . . A 66 ASP CB . 19989 1 692 . 1 1 66 66 ASP N N 15 120.801 0.043 . . . . . A 66 ASP N . 19989 1 693 . 1 1 67 67 GLN H H 1 7.563 0.004 . . . . . A 67 GLN H . 19989 1 694 . 1 1 67 67 GLN HA H 1 4.236 0.002 . . . . . A 67 GLN HA . 19989 1 695 . 1 1 67 67 GLN HB2 H 1 2.126 0.003 . . . . . A 67 GLN HB2 . 19989 1 696 . 1 1 67 67 GLN HB3 H 1 2.126 0.003 . . . . . A 67 GLN HB3 . 19989 1 697 . 1 1 67 67 GLN HG2 H 1 2.58 0.003 . . . . . A 67 GLN HG2 . 19989 1 698 . 1 1 67 67 GLN HG3 H 1 2.399 0.003 . . . . . A 67 GLN HG3 . 19989 1 699 . 1 1 67 67 GLN HE22 H 1 6.799 0.036 . . . . . A 67 GLN HE22 . 19989 1 700 . 1 1 67 67 GLN CA C 13 56.822 0.071 . . . . . A 67 GLN CA . 19989 1 701 . 1 1 67 67 GLN CB C 13 28.988 0.032 . . . . . A 67 GLN CB . 19989 1 702 . 1 1 67 67 GLN CG C 13 34.331 0.053 . . . . . A 67 GLN CG . 19989 1 703 . 1 1 67 67 GLN N N 15 116.93 0.05 . . . . . A 67 GLN N . 19989 1 704 . 1 1 67 67 GLN NE2 N 15 111.179 0.47 . . . . . A 67 GLN NE2 . 19989 1 705 . 1 1 68 68 LYS H H 1 7.541 0.003 . . . . . A 68 LYS H . 19989 1 706 . 1 1 68 68 LYS HA H 1 4.209 0.005 . . . . . A 68 LYS HA . 19989 1 707 . 1 1 68 68 LYS HB2 H 1 1.804 0.002 . . . . . A 68 LYS HB2 . 19989 1 708 . 1 1 68 68 LYS HB3 H 1 1.703 0.003 . . . . . A 68 LYS HB3 . 19989 1 709 . 1 1 68 68 LYS HG2 H 1 1.359 0.002 . . . . . A 68 LYS HG2 . 19989 1 710 . 1 1 68 68 LYS HG3 H 1 1.359 0.002 . . . . . A 68 LYS HG3 . 19989 1 711 . 1 1 68 68 LYS HD2 H 1 1.603 0.002 . . . . . A 68 LYS HD2 . 19989 1 712 . 1 1 68 68 LYS HD3 H 1 1.603 0.002 . . . . . A 68 LYS HD3 . 19989 1 713 . 1 1 68 68 LYS HE2 H 1 2.93 0.007 . . . . . A 68 LYS HE2 . 19989 1 714 . 1 1 68 68 LYS HE3 H 1 2.93 0.007 . . . . . A 68 LYS HE3 . 19989 1 715 . 1 1 68 68 LYS CA C 13 56.616 0.012 . . . . . A 68 LYS CA . 19989 1 716 . 1 1 68 68 LYS CB C 13 32.776 0.064 . . . . . A 68 LYS CB . 19989 1 717 . 1 1 68 68 LYS CG C 13 24.46 0 . . . . . A 68 LYS CG . 19989 1 718 . 1 1 68 68 LYS CD C 13 29.07 0 . . . . . A 68 LYS CD . 19989 1 719 . 1 1 68 68 LYS CE C 13 42.171 0 . . . . . A 68 LYS CE . 19989 1 720 . 1 1 68 68 LYS N N 15 119.459 0.049 . . . . . A 68 LYS N . 19989 1 721 . 1 1 69 69 SER H H 1 7.924 0.001 . . . . . A 69 SER H . 19989 1 722 . 1 1 69 69 SER HA H 1 4.764 0.003 . . . . . A 69 SER HA . 19989 1 723 . 1 1 69 69 SER HB2 H 1 3.868 0.013 . . . . . A 69 SER HB2 . 19989 1 724 . 1 1 69 69 SER HB3 H 1 3.868 0.013 . . . . . A 69 SER HB3 . 19989 1 725 . 1 1 69 69 SER CA C 13 56.466 0.087 . . . . . A 69 SER CA . 19989 1 726 . 1 1 69 69 SER CB C 13 63.625 0.034 . . . . . A 69 SER CB . 19989 1 727 . 1 1 69 69 SER N N 15 116.863 0.093 . . . . . A 69 SER N . 19989 1 728 . 1 1 70 70 PRO HA H 1 4.537 0.004 . . . . . A 70 PRO HA . 19989 1 729 . 1 1 70 70 PRO HB2 H 1 2.294 0.004 . . . . . A 70 PRO HB2 . 19989 1 730 . 1 1 70 70 PRO HB3 H 1 1.937 0.005 . . . . . A 70 PRO HB3 . 19989 1 731 . 1 1 70 70 PRO HG2 H 1 2.03 0.008 . . . . . A 70 PRO HG2 . 19989 1 732 . 1 1 70 70 PRO HG3 H 1 2.03 0.008 . . . . . A 70 PRO HG3 . 19989 1 733 . 1 1 70 70 PRO HD2 H 1 3.776 0.013 . . . . . A 70 PRO HD2 . 19989 1 734 . 1 1 70 70 PRO HD3 H 1 3.727 0.006 . . . . . A 70 PRO HD3 . 19989 1 735 . 1 1 70 70 PRO CA C 13 63.416 0.06 . . . . . A 70 PRO CA . 19989 1 736 . 1 1 70 70 PRO CB C 13 32.16 0.047 . . . . . A 70 PRO CB . 19989 1 737 . 1 1 70 70 PRO CG C 13 27.39 0 . . . . . A 70 PRO CG . 19989 1 738 . 1 1 70 70 PRO CD C 13 50.92 0 . . . . . A 70 PRO CD . 19989 1 739 . 1 1 70 70 PRO N N 15 138.38 0.103 . . . . . A 70 PRO N . 19989 1 740 . 1 1 71 71 THR H H 1 8.129 0.002 . . . . . A 71 THR H . 19989 1 741 . 1 1 71 71 THR HA H 1 4.571 0.003 . . . . . A 71 THR HA . 19989 1 742 . 1 1 71 71 THR HB H 1 4.128 0.002 . . . . . A 71 THR HB . 19989 1 743 . 1 1 71 71 THR HG21 H 1 1.25 0.009 . . . . . A 71 THR HG21 . 19989 1 744 . 1 1 71 71 THR HG22 H 1 1.25 0.009 . . . . . A 71 THR HG22 . 19989 1 745 . 1 1 71 71 THR HG23 H 1 1.25 0.009 . . . . . A 71 THR HG23 . 19989 1 746 . 1 1 71 71 THR CA C 13 59.876 0.09 . . . . . A 71 THR CA . 19989 1 747 . 1 1 71 71 THR CB C 13 69.925 0.064 . . . . . A 71 THR CB . 19989 1 748 . 1 1 71 71 THR CG2 C 13 21.635 0.121 . . . . . A 71 THR CG2 . 19989 1 749 . 1 1 71 71 THR N N 15 116.753 0.036 . . . . . A 71 THR N . 19989 1 750 . 1 1 72 72 PRO HA H 1 4.416 0.002 . . . . . A 72 PRO HA . 19989 1 751 . 1 1 72 72 PRO HB2 H 1 2.281 0.005 . . . . . A 72 PRO HB2 . 19989 1 752 . 1 1 72 72 PRO HB3 H 1 1.876 0.008 . . . . . A 72 PRO HB3 . 19989 1 753 . 1 1 72 72 PRO HG2 H 1 2.028 0 . . . . . A 72 PRO HG2 . 19989 1 754 . 1 1 72 72 PRO HG3 H 1 1.968 0 . . . . . A 72 PRO HG3 . 19989 1 755 . 1 1 72 72 PRO HD2 H 1 3.854 0.002 . . . . . A 72 PRO HD2 . 19989 1 756 . 1 1 72 72 PRO HD3 H 1 3.696 0.002 . . . . . A 72 PRO HD3 . 19989 1 757 . 1 1 72 72 PRO CA C 13 63.357 0.075 . . . . . A 72 PRO CA . 19989 1 758 . 1 1 72 72 PRO CB C 13 32.218 0.044 . . . . . A 72 PRO CB . 19989 1 759 . 1 1 72 72 PRO CG C 13 27.5 0 . . . . . A 72 PRO CG . 19989 1 760 . 1 1 72 72 PRO CD C 13 51.39 0 . . . . . A 72 PRO CD . 19989 1 761 . 1 1 72 72 PRO N N 15 139.756 0.045 . . . . . A 72 PRO N . 19989 1 762 . 1 1 73 73 LYS H H 1 8.235 0.002 . . . . . A 73 LYS H . 19989 1 763 . 1 1 73 73 LYS HA H 1 4.61 0.002 . . . . . A 73 LYS HA . 19989 1 764 . 1 1 73 73 LYS HB2 H 1 1.866 0.009 . . . . . A 73 LYS HB2 . 19989 1 765 . 1 1 73 73 LYS HB3 H 1 1.866 0.009 . . . . . A 73 LYS HB3 . 19989 1 766 . 1 1 73 73 LYS HG2 H 1 1.507 0 . . . . . A 73 LYS HG2 . 19989 1 767 . 1 1 73 73 LYS HG3 H 1 1.507 0 . . . . . A 73 LYS HG3 . 19989 1 768 . 1 1 73 73 LYS HD2 H 1 1.709 0.001 . . . . . A 73 LYS HD2 . 19989 1 769 . 1 1 73 73 LYS HD3 H 1 1.709 0.001 . . . . . A 73 LYS HD3 . 19989 1 770 . 1 1 73 73 LYS HE2 H 1 3.014 0.012 . . . . . A 73 LYS HE2 . 19989 1 771 . 1 1 73 73 LYS HE3 H 1 3.014 0.012 . . . . . A 73 LYS HE3 . 19989 1 772 . 1 1 73 73 LYS CA C 13 54.059 0.021 . . . . . A 73 LYS CA . 19989 1 773 . 1 1 73 73 LYS CB C 13 32.471 0.128 . . . . . A 73 LYS CB . 19989 1 774 . 1 1 73 73 LYS CG C 13 26.433 0 . . . . . A 73 LYS CG . 19989 1 775 . 1 1 73 73 LYS CD C 13 29.15 0.004 . . . . . A 73 LYS CD . 19989 1 776 . 1 1 73 73 LYS CE C 13 42.18 0.029 . . . . . A 73 LYS CE . 19989 1 777 . 1 1 73 73 LYS N N 15 123.346 0.042 . . . . . A 73 LYS N . 19989 1 778 . 1 1 74 74 PRO N N 15 142.905 0.004 . . . . . A 74 PRO N . 19989 1 779 . 2 2 1 1 VAL HA H 1 3.77 0.016 . . . . . . 208 VAL HA . 19989 1 780 . 2 2 1 1 VAL HB H 1 2.185 0.001 . . . . . . 208 VAL HB . 19989 1 781 . 2 2 1 1 VAL HG11 H 1 0.99 0.005 . . . . . . 208 VAL QQG . 19989 1 782 . 2 2 1 1 VAL HG12 H 1 0.99 0.005 . . . . . . 208 VAL QQG . 19989 1 783 . 2 2 1 1 VAL HG13 H 1 0.99 0.005 . . . . . . 208 VAL QQG . 19989 1 784 . 2 2 1 1 VAL HG21 H 1 0.99 0.005 . . . . . . 208 VAL QQG . 19989 1 785 . 2 2 1 1 VAL HG22 H 1 0.99 0.005 . . . . . . 208 VAL QQG . 19989 1 786 . 2 2 1 1 VAL HG23 H 1 0.99 0.005 . . . . . . 208 VAL QQG . 19989 1 787 . 2 2 2 2 GLU HA H 1 4.409 0.002 . . . . . . 209 GLU HA . 19989 1 788 . 2 2 2 2 GLU HB2 H 1 1.932 0.004 . . . . . . 209 GLU HB2 . 19989 1 789 . 2 2 2 2 GLU HB3 H 1 1.82 0 . . . . . . 209 GLU HB3 . 19989 1 790 . 2 2 2 2 GLU HG2 H 1 2.194 0.007 . . . . . . 209 GLU QG . 19989 1 791 . 2 2 2 2 GLU HG3 H 1 2.194 0.007 . . . . . . 209 GLU QG . 19989 1 792 . 2 2 3 3 THR HA H 1 4.276 0.004 . . . . . . 210 THR HA . 19989 1 793 . 2 2 3 3 THR HB H 1 4.086 0.025 . . . . . . 210 THR HB . 19989 1 794 . 2 2 3 3 THR HG21 H 1 1.092 0.006 . . . . . . 210 THR QG2 . 19989 1 795 . 2 2 3 3 THR HG22 H 1 1.092 0.006 . . . . . . 210 THR QG2 . 19989 1 796 . 2 2 3 3 THR HG23 H 1 1.092 0.006 . . . . . . 210 THR QG2 . 19989 1 797 . 2 2 4 4 PHE HA H 1 4.636 0.018 . . . . . . 211 PHE HA . 19989 1 798 . 2 2 4 4 PHE HB2 H 1 3.169 0.002 . . . . . . 211 PHE HB2 . 19989 1 799 . 2 2 4 4 PHE HB3 H 1 3.009 0.007 . . . . . . 211 PHE HB3 . 19989 1 800 . 2 2 4 4 PHE HD1 H 1 7.226 0.009 . . . . . . 211 PHE QD . 19989 1 801 . 2 2 4 4 PHE HD2 H 1 7.226 0.009 . . . . . . 211 PHE QD . 19989 1 802 . 2 2 4 4 PHE HE1 H 1 7.31 0 . . . . . . 211 PHE QE . 19989 1 803 . 2 2 4 4 PHE HE2 H 1 7.31 0 . . . . . . 211 PHE QE . 19989 1 804 . 2 2 4 4 PHE HZ H 1 7.268 0 . . . . . . 211 PHE HZ . 19989 1 805 . 2 2 5 5 GLY HA2 H 1 3.956 0.003 . . . . . . 212 GLY QA . 19989 1 806 . 2 2 5 5 GLY HA3 H 1 3.956 0.003 . . . . . . 212 GLY QA . 19989 1 807 . 2 2 6 6 THR HA H 1 4.402 0 . . . . . . 213 THR HA . 19989 1 808 . 2 2 6 6 THR HB H 1 4.241 0.005 . . . . . . 213 THR HB . 19989 1 809 . 2 2 6 6 THR HG21 H 1 1.177 0.005 . . . . . . 213 THR QG2 . 19989 1 810 . 2 2 6 6 THR HG22 H 1 1.177 0.005 . . . . . . 213 THR QG2 . 19989 1 811 . 2 2 6 6 THR HG23 H 1 1.177 0.005 . . . . . . 213 THR QG2 . 19989 1 812 . 2 2 7 7 THR H H 1 8.116 0 . . . . . . 214 THR H . 19989 1 813 . 2 2 7 7 THR HA H 1 4.345 0.006 . . . . . . 214 THR HA . 19989 1 814 . 2 2 7 7 THR HB H 1 4.148 0.007 . . . . . . 214 THR HB . 19989 1 815 . 2 2 7 7 THR HG21 H 1 1.12 0.014 . . . . . . 214 THR QG2 . 19989 1 816 . 2 2 7 7 THR HG22 H 1 1.12 0.014 . . . . . . 214 THR QG2 . 19989 1 817 . 2 2 7 7 THR HG23 H 1 1.12 0.014 . . . . . . 214 THR QG2 . 19989 1 818 . 2 2 8 8 SER HA H 1 4.428 0 . . . . . . 215 SER HA . 19989 1 819 . 2 2 8 8 SER HB2 H 1 3.724 0.007 . . . . . . 215 SER QB . 19989 1 820 . 2 2 8 8 SER HB3 H 1 3.724 0.007 . . . . . . 215 SER QB . 19989 1 821 . 2 2 9 9 TYS H H 1 8.037 0.006 . . . . . . 216 TYS H . 19989 1 822 . 2 2 9 9 TYS HA H 1 4.426 0.006 . . . . . . 216 TYS HA . 19989 1 823 . 2 2 9 9 TYS HB2 H 1 2.86 0.012 . . . . . . 216 TYS HB2 . 19989 1 824 . 2 2 9 9 TYS HB3 H 1 2.712 0.009 . . . . . . 216 TYS HB3 . 19989 1 825 . 2 2 9 9 TYS HD1 H 1 7.026 0.007 . . . . . . 216 TYS QD . 19989 1 826 . 2 2 9 9 TYS HD2 H 1 7.026 0.007 . . . . . . 216 TYS QD . 19989 1 827 . 2 2 9 9 TYS HE1 H 1 7.12 0.008 . . . . . . 216 TYS QE . 19989 1 828 . 2 2 9 9 TYS HE2 H 1 7.12 0.008 . . . . . . 216 TYS QE . 19989 1 829 . 2 2 10 10 TYS H H 1 7.747 0.001 . . . . . . 217 TYS H . 19989 1 830 . 2 2 10 10 TYS HA H 1 4.498 0.06 . . . . . . 217 TYS HA . 19989 1 831 . 2 2 10 10 TYS HB2 H 1 3.223 0.015 . . . . . . 217 TYS HB2 . 19989 1 832 . 2 2 10 10 TYS HB3 H 1 2.874 0.026 . . . . . . 217 TYS HB3 . 19989 1 833 . 2 2 10 10 TYS HD1 H 1 7.198 0.008 . . . . . . 217 TYS QR . 19989 1 834 . 2 2 10 10 TYS HD2 H 1 7.198 0.008 . . . . . . 217 TYS QR . 19989 1 835 . 2 2 10 10 TYS HE1 H 1 7.198 0.008 . . . . . . 217 TYS QR . 19989 1 836 . 2 2 10 10 TYS HE2 H 1 7.198 0.008 . . . . . . 217 TYS QR . 19989 1 837 . 2 2 11 11 ASP HA H 1 4.588 0.001 . . . . . . 218 ASP HA . 19989 1 838 . 2 2 11 11 ASP HB2 H 1 2.674 0.009 . . . . . . 218 ASP HB2 . 19989 1 839 . 2 2 11 11 ASP HB3 H 1 2.624 0.013 . . . . . . 218 ASP HB3 . 19989 1 840 . 2 2 12 12 ASP HA H 1 4.603 0.01 . . . . . . 219 ASP HA . 19989 1 841 . 2 2 12 12 ASP HB2 H 1 2.683 0.007 . . . . . . 219 ASP HB2 . 19989 1 842 . 2 2 12 12 ASP HB3 H 1 2.628 0.012 . . . . . . 219 ASP HB3 . 19989 1 843 . 2 2 13 13 VAL H H 1 7.942 0.006 . . . . . . 220 VAL H . 19989 1 844 . 2 2 13 13 VAL HA H 1 4.108 0.007 . . . . . . 220 VAL HA . 19989 1 845 . 2 2 13 13 VAL HB H 1 2.15 0.007 . . . . . . 220 VAL HB . 19989 1 846 . 2 2 13 13 VAL HG11 H 1 0.911 0.01 . . . . . . 220 VAL QQG . 19989 1 847 . 2 2 13 13 VAL HG12 H 1 0.911 0.01 . . . . . . 220 VAL QQG . 19989 1 848 . 2 2 13 13 VAL HG13 H 1 0.911 0.01 . . . . . . 220 VAL QQG . 19989 1 849 . 2 2 13 13 VAL HG21 H 1 0.911 0.01 . . . . . . 220 VAL QQG . 19989 1 850 . 2 2 13 13 VAL HG22 H 1 0.911 0.01 . . . . . . 220 VAL QQG . 19989 1 851 . 2 2 13 13 VAL HG23 H 1 0.911 0.01 . . . . . . 220 VAL QQG . 19989 1 852 . 2 2 14 14 GLY H H 1 8.363 0.001 . . . . . . 221 GLY H . 19989 1 853 . 2 2 14 14 GLY HA2 H 1 3.933 0.012 . . . . . . 221 GLY HA2 . 19989 1 854 . 2 2 14 14 GLY HA3 H 1 3.901 0.006 . . . . . . 221 GLY HA3 . 19989 1 855 . 2 2 15 15 LEU H H 1 7.877 0.008 . . . . . . 222 LEU H . 19989 1 856 . 2 2 15 15 LEU HA H 1 4.366 0.006 . . . . . . 222 LEU HA . 19989 1 857 . 2 2 15 15 LEU HB2 H 1 1.597 0.008 . . . . . . 222 LEU QB . 19989 1 858 . 2 2 15 15 LEU HB3 H 1 1.597 0.008 . . . . . . 222 LEU QB . 19989 1 859 . 2 2 15 15 LEU HD11 H 1 0.799 0.005 . . . . . . 222 LEU QQD . 19989 1 860 . 2 2 15 15 LEU HD12 H 1 0.799 0.005 . . . . . . 222 LEU QQD . 19989 1 861 . 2 2 15 15 LEU HD13 H 1 0.799 0.005 . . . . . . 222 LEU QQD . 19989 1 862 . 2 2 15 15 LEU HD21 H 1 0.799 0.005 . . . . . . 222 LEU QQD . 19989 1 863 . 2 2 15 15 LEU HD22 H 1 0.799 0.005 . . . . . . 222 LEU QQD . 19989 1 864 . 2 2 15 15 LEU HD23 H 1 0.799 0.005 . . . . . . 222 LEU QQD . 19989 1 865 . 2 2 16 16 LEU H H 1 7.655 0.007 . . . . . . 223 LEU H . 19989 1 866 . 2 2 16 16 LEU HA H 1 4.188 0.008 . . . . . . 223 LEU HA . 19989 1 867 . 2 2 16 16 LEU HB2 H 1 1.584 0.008 . . . . . . 223 LEU QB . 19989 1 868 . 2 2 16 16 LEU HB3 H 1 1.584 0.008 . . . . . . 223 LEU QB . 19989 1 869 . 2 2 16 16 LEU HG H 1 1.555 0 . . . . . . 223 LEU HG . 19989 1 870 . 2 2 16 16 LEU HD11 H 1 0.853 0.01 . . . . . . 223 LEU QQD . 19989 1 871 . 2 2 16 16 LEU HD12 H 1 0.853 0.01 . . . . . . 223 LEU QQD . 19989 1 872 . 2 2 16 16 LEU HD13 H 1 0.853 0.01 . . . . . . 223 LEU QQD . 19989 1 873 . 2 2 16 16 LEU HD21 H 1 0.853 0.01 . . . . . . 223 LEU QQD . 19989 1 874 . 2 2 16 16 LEU HD22 H 1 0.853 0.01 . . . . . . 223 LEU QQD . 19989 1 875 . 2 2 16 16 LEU HD23 H 1 0.853 0.01 . . . . . . 223 LEU QQD . 19989 1 stop_ save_