data_144 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 144 _Entry.Title ; Two-dimensional 1H Nuclear Magnetic Resonance Study of Pike pI 5.0 Parvalbumin (Esox lucius) Sequential Resonance Assignments and Folding of the Polypeptide Chain ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Andre Padilla . . . 144 2 Adrien Cave . . . 144 3 Joseph Parello . . . 144 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 144 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 681 144 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 5 . . 2010-06-10 . revision BMRB 'Complete natural source information' 144 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 144 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 144 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 144 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 144 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 144 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Padilla, Andre, Cave, Adrien, Parello, Joseph, "Two-dimensional 1H Nuclear Magnetic Resonance Study of Pike pI 5.0 Parvalbumin (Esox lucius) Sequential Resonance Assignments and Folding of the Polypeptide Chain," J. Mol. Biol. 204, 995-1017 (1988). ; _Citation.Title ; Two-dimensional 1H Nuclear Magnetic Resonance Study of Pike pI 5.0 Parvalbumin (Esox lucius) Sequential Resonance Assignments and Folding of the Polypeptide Chain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 204 _Citation.Journal_issue . _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 995 _Citation.Page_last 1017 _Citation.Year 1988 _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 Andre Padilla . . . 144 1 2 Adrien Cave . . . 144 1 3 Joseph Parello . . . 144 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_parvalbumin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_parvalbumin _Assembly.Entry_ID 144 _Assembly.ID 1 _Assembly.Name parvalbumin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _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 parvalbumin 1 $parvalbumin . . . . . . . . . 144 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID parvalbumin system 144 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_parvalbumin _Entity.Sf_category entity _Entity.Sf_framecode parvalbumin _Entity.Entry_ID 144 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name parvalbumin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XAKDLLKADDIKKALDAVKA EGSFNHKKFFALVGLKAMSA NDVKKVFKAIDADASGFIEE EELKFVLKSFAADGRDLTDA ETKAFLKAADKDGDGKIGID EFETLVHEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 109 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 3471 . parvalbumin . . . . . 99.08 108 100.00 100.00 2.66e-63 . . . . 144 1 2 no BMRB 3472 . parvalbumin . . . . . 99.08 109 100.00 100.00 2.75e-63 . . . . 144 1 3 no PDB 1PVA . "Comparison Between The Crystal And The Solution Structures Of The Ef Hand Parvalbumin (alpha Component From Pike Muscle)" . . . . . 99.08 110 100.00 100.00 3.16e-63 . . . . 144 1 4 no PDB 2PAS . "Comparison Between The Crystal And The Solution Structures Of The Ef Hand Parvalbumin" . . . . . 99.08 110 100.00 100.00 3.16e-63 . . . . 144 1 5 no PDB 3PAT . "Comparison Between The Crystal And The Solution Structures Of The Ef Hand Parvalbumin" . . . . . 99.08 110 100.00 100.00 3.16e-63 . . . . 144 1 6 no REF XP_010870996 . "PREDICTED: parvalbumin alpha [Esox lucius]" . . . . . 99.08 110 97.22 100.00 4.75e-61 . . . . 144 1 7 no SP P02628 . "RecName: Full=Parvalbumin alpha; AltName: Full=Parvalbumin III; AltName: Full=Parvalbumin pI 5.0; AltName: Full=Parvalbumin-3" . . . . . 99.08 108 100.00 100.00 2.66e-63 . . . . 144 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID parvalbumin common 144 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 . AYA . 144 1 2 . ALA . 144 1 3 . LYS . 144 1 4 . ASP . 144 1 5 . LEU . 144 1 6 . LEU . 144 1 7 . LYS . 144 1 8 . ALA . 144 1 9 . ASP . 144 1 10 . ASP . 144 1 11 . ILE . 144 1 12 . LYS . 144 1 13 . LYS . 144 1 14 . ALA . 144 1 15 . LEU . 144 1 16 . ASP . 144 1 17 . ALA . 144 1 18 . VAL . 144 1 19 . LYS . 144 1 20 . ALA . 144 1 21 . GLU . 144 1 22 . GLY . 144 1 23 . SER . 144 1 24 . PHE . 144 1 25 . ASN . 144 1 26 . HIS . 144 1 27 . LYS . 144 1 28 . LYS . 144 1 29 . PHE . 144 1 30 . PHE . 144 1 31 . ALA . 144 1 32 . LEU . 144 1 33 . VAL . 144 1 34 . GLY . 144 1 35 . LEU . 144 1 36 . LYS . 144 1 37 . ALA . 144 1 38 . MET . 144 1 39 . SER . 144 1 40 . ALA . 144 1 41 . ASN . 144 1 42 . ASP . 144 1 43 . VAL . 144 1 44 . LYS . 144 1 45 . LYS . 144 1 46 . VAL . 144 1 47 . PHE . 144 1 48 . LYS . 144 1 49 . ALA . 144 1 50 . ILE . 144 1 51 . ASP . 144 1 52 . ALA . 144 1 53 . ASP . 144 1 54 . ALA . 144 1 55 . SER . 144 1 56 . GLY . 144 1 57 . PHE . 144 1 58 . ILE . 144 1 59 . GLU . 144 1 60 . GLU . 144 1 61 . GLU . 144 1 62 . GLU . 144 1 63 . LEU . 144 1 64 . LYS . 144 1 65 . PHE . 144 1 66 . VAL . 144 1 67 . LEU . 144 1 68 . LYS . 144 1 69 . SER . 144 1 70 . PHE . 144 1 71 . ALA . 144 1 72 . ALA . 144 1 73 . ASP . 144 1 74 . GLY . 144 1 75 . ARG . 144 1 76 . ASP . 144 1 77 . LEU . 144 1 78 . THR . 144 1 79 . ASP . 144 1 80 . ALA . 144 1 81 . GLU . 144 1 82 . THR . 144 1 83 . LYS . 144 1 84 . ALA . 144 1 85 . PHE . 144 1 86 . LEU . 144 1 87 . LYS . 144 1 88 . ALA . 144 1 89 . ALA . 144 1 90 . ASP . 144 1 91 . LYS . 144 1 92 . ASP . 144 1 93 . GLY . 144 1 94 . ASP . 144 1 95 . GLY . 144 1 96 . LYS . 144 1 97 . ILE . 144 1 98 . GLY . 144 1 99 . ILE . 144 1 100 . ASP . 144 1 101 . GLU . 144 1 102 . PHE . 144 1 103 . GLU . 144 1 104 . THR . 144 1 105 . LEU . 144 1 106 . VAL . 144 1 107 . HIS . 144 1 108 . GLU . 144 1 109 . ALA . 144 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 . AYA 1 1 144 1 . ALA 2 2 144 1 . LYS 3 3 144 1 . ASP 4 4 144 1 . LEU 5 5 144 1 . LEU 6 6 144 1 . LYS 7 7 144 1 . ALA 8 8 144 1 . ASP 9 9 144 1 . ASP 10 10 144 1 . ILE 11 11 144 1 . LYS 12 12 144 1 . LYS 13 13 144 1 . ALA 14 14 144 1 . LEU 15 15 144 1 . ASP 16 16 144 1 . ALA 17 17 144 1 . VAL 18 18 144 1 . LYS 19 19 144 1 . ALA 20 20 144 1 . GLU 21 21 144 1 . GLY 22 22 144 1 . SER 23 23 144 1 . PHE 24 24 144 1 . ASN 25 25 144 1 . HIS 26 26 144 1 . LYS 27 27 144 1 . LYS 28 28 144 1 . PHE 29 29 144 1 . PHE 30 30 144 1 . ALA 31 31 144 1 . LEU 32 32 144 1 . VAL 33 33 144 1 . GLY 34 34 144 1 . LEU 35 35 144 1 . LYS 36 36 144 1 . ALA 37 37 144 1 . MET 38 38 144 1 . SER 39 39 144 1 . ALA 40 40 144 1 . ASN 41 41 144 1 . ASP 42 42 144 1 . VAL 43 43 144 1 . LYS 44 44 144 1 . LYS 45 45 144 1 . VAL 46 46 144 1 . PHE 47 47 144 1 . LYS 48 48 144 1 . ALA 49 49 144 1 . ILE 50 50 144 1 . ASP 51 51 144 1 . ALA 52 52 144 1 . ASP 53 53 144 1 . ALA 54 54 144 1 . SER 55 55 144 1 . GLY 56 56 144 1 . PHE 57 57 144 1 . ILE 58 58 144 1 . GLU 59 59 144 1 . GLU 60 60 144 1 . GLU 61 61 144 1 . GLU 62 62 144 1 . LEU 63 63 144 1 . LYS 64 64 144 1 . PHE 65 65 144 1 . VAL 66 66 144 1 . LEU 67 67 144 1 . LYS 68 68 144 1 . SER 69 69 144 1 . PHE 70 70 144 1 . ALA 71 71 144 1 . ALA 72 72 144 1 . ASP 73 73 144 1 . GLY 74 74 144 1 . ARG 75 75 144 1 . ASP 76 76 144 1 . LEU 77 77 144 1 . THR 78 78 144 1 . ASP 79 79 144 1 . ALA 80 80 144 1 . GLU 81 81 144 1 . THR 82 82 144 1 . LYS 83 83 144 1 . ALA 84 84 144 1 . PHE 85 85 144 1 . LEU 86 86 144 1 . LYS 87 87 144 1 . ALA 88 88 144 1 . ALA 89 89 144 1 . ASP 90 90 144 1 . LYS 91 91 144 1 . ASP 92 92 144 1 . GLY 93 93 144 1 . ASP 94 94 144 1 . GLY 95 95 144 1 . LYS 96 96 144 1 . ILE 97 97 144 1 . GLY 98 98 144 1 . ILE 99 99 144 1 . ASP 100 100 144 1 . GLU 101 101 144 1 . PHE 102 102 144 1 . GLU 103 103 144 1 . THR 104 104 144 1 . LEU 105 105 144 1 . VAL 106 106 144 1 . HIS 107 107 144 1 . GLU 108 108 144 1 . ALA 109 109 144 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 144 _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 $parvalbumin . 8010 organism . 'Esox lucius' pike . . Eukaryota Metazoa Esox lucius generic . . . . . . . . . . . . . . . . . . . . 144 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 144 _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 $parvalbumin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 144 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AYA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AYA _Chem_comp.Entry_ID 144 _Chem_comp.ID AYA _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYLALANINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AYA _Chem_comp.PDB_code AYA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code AYA _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/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 ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AH4 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(=O)O)NC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 144 AYA C[C@@H](C(=O)O)NC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 144 AYA C[C@H](NC(C)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 144 AYA C[CH](NC(C)=O)C(O)=O SMILES CACTVS 3.341 144 AYA InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 144 AYA KTHDTJVBEPMMGL-VKHMYHEASA-N InChIKey InChI 1.03 144 AYA O=C(NC(C(=O)O)C)C SMILES ACDLabs 10.04 144 AYA 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-acetamidopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 144 AYA N-acetyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 144 AYA 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 . . . . 44.622 . 32.559 . 107.594 . -0.348 -0.312 0.665 1 . 144 AYA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 43.401 . 33.356 . 107.549 . 0.492 0.079 -0.468 2 . 144 AYA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 43.788 . 34.825 . 107.681 . 1.614 -0.945 -0.648 3 . 144 AYA C C C C . C . . N 0 . . . 1 no no . . . . 42.519 . 33.186 . 106.308 . -0.344 0.133 -1.719 4 . 144 AYA O O O O . O . . N 0 . . . 1 no no . . . . 41.309 . 33.373 . 106.377 . -1.523 -0.128 -1.669 5 . 144 AYA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 43.167 . 32.860 . 105.184 . 0.218 0.471 -2.890 6 . 144 AYA CT CT CT CT . C . . N 0 . . . 1 no no . . . . 44.582 . 31.225 . 107.628 . -0.054 0.126 1.905 7 . 144 AYA OT OT OT OT . O . . N 0 . . . 1 no no . . . . 43.881 . 30.626 . 108.445 . 0.906 0.845 2.083 8 . 144 AYA CM CM CM CM . C . . N 0 . . . 1 no no . . . . 45.343 . 30.495 . 106.529 . -0.919 -0.276 3.072 9 . 144 AYA H H H HN . H . . N 0 . . . 1 no no . . . . 45.386 . 32.953 . 108.073 . -1.116 -0.887 0.524 10 . 144 AYA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 42.773 . 32.983 . 108.392 . 0.925 1.061 -0.277 11 . 144 AYA HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 42.854 . 35.434 . 107.646 . 1.182 -1.927 -0.839 12 . 144 AYA HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 44.401 . 35.028 . 108.589 . 2.240 -0.653 -1.492 13 . 144 AYA HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 44.537 . 35.142 . 106.919 . 2.220 -0.984 0.256 14 . 144 AYA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 42.620 . 32.754 . 104.414 . -0.319 0.506 -3.693 15 . 144 AYA HM1 HM1 HM1 1HM . H . . N 0 . . . 1 no no . . . . 45.309 . 29.380 . 106.557 . -0.528 0.171 3.986 16 . 144 AYA HM2 HM2 HM2 2HM . H . . N 0 . . . 1 no no . . . . 44.999 . 30.855 . 105.531 . -1.938 0.070 2.905 17 . 144 AYA HM3 HM3 HM3 3HM . H . . N 0 . . . 1 no no . . . . 46.403 . 30.838 . 106.515 . -0.915 -1.362 3.169 18 . 144 AYA 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 . 144 AYA 2 . SING N CT no N 2 . 144 AYA 3 . SING N H no N 3 . 144 AYA 4 . SING CA CB no N 4 . 144 AYA 5 . SING CA C no N 5 . 144 AYA 6 . SING CA HA no N 6 . 144 AYA 7 . SING CB HB1 no N 7 . 144 AYA 8 . SING CB HB2 no N 8 . 144 AYA 9 . SING CB HB3 no N 9 . 144 AYA 10 . DOUB C O no N 10 . 144 AYA 11 . SING C OXT no N 11 . 144 AYA 12 . SING OXT HXT no N 12 . 144 AYA 13 . DOUB CT OT no N 13 . 144 AYA 14 . SING CT CM no N 14 . 144 AYA 15 . SING CM HM1 no N 15 . 144 AYA 16 . SING CM HM2 no N 16 . 144 AYA 17 . SING CM HM3 no N 17 . 144 AYA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 144 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 144 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.1 . n/a 144 1 temperature 335 . K 144 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 144 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 144 _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 unknown unknown . 0 'spectrometer information not available' . . 144 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 144 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 144 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 144 _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 . TSP . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 144 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_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 144 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 144 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 AYA HM1 H 1 1.95 . . 1 . . . . . . . . 144 1 2 . 1 1 1 1 AYA HM2 H 1 1.95 . . 1 . . . . . . . . 144 1 3 . 1 1 1 1 AYA HM3 H 1 1.95 . . 1 . . . . . . . . 144 1 4 . 1 1 1 1 AYA H H 1 8.16 . . 1 . . . . . . . . 144 1 5 . 1 1 1 1 AYA HA H 1 4.19 . . 1 . . . . . . . . 144 1 6 . 1 1 1 1 AYA HB1 H 1 1.39 . . 1 . . . . . . . . 144 1 7 . 1 1 1 1 AYA HB2 H 1 1.39 . . 1 . . . . . . . . 144 1 8 . 1 1 1 1 AYA HB3 H 1 1.39 . . 1 . . . . . . . . 144 1 9 . 1 1 2 2 ALA H H 1 8.45 . . 1 . . . . . . . . 144 1 10 . 1 1 2 2 ALA HA H 1 4.17 . . 1 . . . . . . . . 144 1 11 . 1 1 2 2 ALA HB1 H 1 1.02 . . 1 . . . . . . . . 144 1 12 . 1 1 2 2 ALA HB2 H 1 1.02 . . 1 . . . . . . . . 144 1 13 . 1 1 2 2 ALA HB3 H 1 1.02 . . 1 . . . . . . . . 144 1 14 . 1 1 3 3 LYS H H 1 7.61 . . 1 . . . . . . . . 144 1 15 . 1 1 3 3 LYS HA H 1 4.05 . . 1 . . . . . . . . 144 1 16 . 1 1 3 3 LYS HB2 H 1 1.94 . . 1 . . . . . . . . 144 1 17 . 1 1 3 3 LYS HB3 H 1 1.94 . . 1 . . . . . . . . 144 1 18 . 1 1 4 4 ASP H H 1 7.84 . . 1 . . . . . . . . 144 1 19 . 1 1 4 4 ASP HA H 1 4.65 . . 1 . . . . . . . . 144 1 20 . 1 1 4 4 ASP HB2 H 1 2.8 . . 2 . . . . . . . . 144 1 21 . 1 1 4 4 ASP HB3 H 1 2.61 . . 2 . . . . . . . . 144 1 22 . 1 1 5 5 LEU H H 1 7.61 . . 1 . . . . . . . . 144 1 23 . 1 1 5 5 LEU HA H 1 4.36 . . 1 . . . . . . . . 144 1 24 . 1 1 5 5 LEU HB2 H 1 1.61 . . 2 . . . . . . . . 144 1 25 . 1 1 5 5 LEU HB3 H 1 1.75 . . 2 . . . . . . . . 144 1 26 . 1 1 5 5 LEU HG H 1 1.67 . . 1 . . . . . . . . 144 1 27 . 1 1 5 5 LEU HD11 H 1 .86 . . 2 . . . . . . . . 144 1 28 . 1 1 5 5 LEU HD12 H 1 .86 . . 2 . . . . . . . . 144 1 29 . 1 1 5 5 LEU HD13 H 1 .86 . . 2 . . . . . . . . 144 1 30 . 1 1 5 5 LEU HD21 H 1 .87 . . 2 . . . . . . . . 144 1 31 . 1 1 5 5 LEU HD22 H 1 .87 . . 2 . . . . . . . . 144 1 32 . 1 1 5 5 LEU HD23 H 1 .87 . . 2 . . . . . . . . 144 1 33 . 1 1 6 6 LEU H H 1 7.33 . . 1 . . . . . . . . 144 1 34 . 1 1 6 6 LEU HA H 1 4.7 . . 1 . . . . . . . . 144 1 35 . 1 1 6 6 LEU HB2 H 1 1.72 . . 1 . . . . . . . . 144 1 36 . 1 1 6 6 LEU HB3 H 1 1.72 . . 1 . . . . . . . . 144 1 37 . 1 1 6 6 LEU HG H 1 1.71 . . 1 . . . . . . . . 144 1 38 . 1 1 6 6 LEU HD11 H 1 1.01 . . 2 . . . . . . . . 144 1 39 . 1 1 6 6 LEU HD12 H 1 1.01 . . 2 . . . . . . . . 144 1 40 . 1 1 6 6 LEU HD13 H 1 1.01 . . 2 . . . . . . . . 144 1 41 . 1 1 6 6 LEU HD21 H 1 1.06 . . 2 . . . . . . . . 144 1 42 . 1 1 6 6 LEU HD22 H 1 1.06 . . 2 . . . . . . . . 144 1 43 . 1 1 6 6 LEU HD23 H 1 1.06 . . 2 . . . . . . . . 144 1 44 . 1 1 7 7 LYS H H 1 8.58 . . 1 . . . . . . . . 144 1 45 . 1 1 7 7 LYS HA H 1 4.44 . . 1 . . . . . . . . 144 1 46 . 1 1 7 7 LYS HB2 H 1 1.9 . . 1 . . . . . . . . 144 1 47 . 1 1 7 7 LYS HB3 H 1 1.9 . . 1 . . . . . . . . 144 1 48 . 1 1 8 8 ALA H H 1 8.97 . . 1 . . . . . . . . 144 1 49 . 1 1 8 8 ALA HA H 1 4.08 . . 1 . . . . . . . . 144 1 50 . 1 1 8 8 ALA HB1 H 1 1.57 . . 1 . . . . . . . . 144 1 51 . 1 1 8 8 ALA HB2 H 1 1.57 . . 1 . . . . . . . . 144 1 52 . 1 1 8 8 ALA HB3 H 1 1.57 . . 1 . . . . . . . . 144 1 53 . 1 1 9 9 ASP H H 1 8.85 . . 1 . . . . . . . . 144 1 54 . 1 1 9 9 ASP HA H 1 4.41 . . 1 . . . . . . . . 144 1 55 . 1 1 9 9 ASP HB2 H 1 2.55 . . 2 . . . . . . . . 144 1 56 . 1 1 9 9 ASP HB3 H 1 2.72 . . 2 . . . . . . . . 144 1 57 . 1 1 10 10 ASP H H 1 7.05 . . 1 . . . . . . . . 144 1 58 . 1 1 10 10 ASP HA H 1 4.51 . . 1 . . . . . . . . 144 1 59 . 1 1 10 10 ASP HB2 H 1 2.91 . . 2 . . . . . . . . 144 1 60 . 1 1 10 10 ASP HB3 H 1 3.03 . . 2 . . . . . . . . 144 1 61 . 1 1 11 11 ILE H H 1 7.84 . . 1 . . . . . . . . 144 1 62 . 1 1 11 11 ILE HA H 1 3.6 . . 1 . . . . . . . . 144 1 63 . 1 1 11 11 ILE HB H 1 2.03 . . 1 . . . . . . . . 144 1 64 . 1 1 11 11 ILE HG12 H 1 .95 . . 2 . . . . . . . . 144 1 65 . 1 1 11 11 ILE HG13 H 1 1.91 . . 2 . . . . . . . . 144 1 66 . 1 1 11 11 ILE HG21 H 1 1.08 . . 1 . . . . . . . . 144 1 67 . 1 1 11 11 ILE HG22 H 1 1.08 . . 1 . . . . . . . . 144 1 68 . 1 1 11 11 ILE HG23 H 1 1.08 . . 1 . . . . . . . . 144 1 69 . 1 1 11 11 ILE HD11 H 1 1.15 . . 1 . . . . . . . . 144 1 70 . 1 1 11 11 ILE HD12 H 1 1.15 . . 1 . . . . . . . . 144 1 71 . 1 1 11 11 ILE HD13 H 1 1.15 . . 1 . . . . . . . . 144 1 72 . 1 1 12 12 LYS H H 1 7.83 . . 1 . . . . . . . . 144 1 73 . 1 1 12 12 LYS HA H 1 3.96 . . 1 . . . . . . . . 144 1 74 . 1 1 12 12 LYS HB2 H 1 1.97 . . 1 . . . . . . . . 144 1 75 . 1 1 12 12 LYS HB3 H 1 1.97 . . 1 . . . . . . . . 144 1 76 . 1 1 13 13 LYS H H 1 7.58 . . 1 . . . . . . . . 144 1 77 . 1 1 13 13 LYS HA H 1 4.09 . . 1 . . . . . . . . 144 1 78 . 1 1 13 13 LYS HB2 H 1 1.87 . . 2 . . . . . . . . 144 1 79 . 1 1 13 13 LYS HB3 H 1 2.02 . . 2 . . . . . . . . 144 1 80 . 1 1 14 14 ALA H H 1 8.23 . . 1 . . . . . . . . 144 1 81 . 1 1 14 14 ALA HA H 1 3.95 . . 1 . . . . . . . . 144 1 82 . 1 1 14 14 ALA HB1 H 1 1.08 . . 1 . . . . . . . . 144 1 83 . 1 1 14 14 ALA HB2 H 1 1.08 . . 1 . . . . . . . . 144 1 84 . 1 1 14 14 ALA HB3 H 1 1.08 . . 1 . . . . . . . . 144 1 85 . 1 1 15 15 LEU H H 1 8.58 . . 1 . . . . . . . . 144 1 86 . 1 1 15 15 LEU HA H 1 4.15 . . 1 . . . . . . . . 144 1 87 . 1 1 15 15 LEU HB2 H 1 2.01 . . 1 . . . . . . . . 144 1 88 . 1 1 15 15 LEU HB3 H 1 2.01 . . 1 . . . . . . . . 144 1 89 . 1 1 15 15 LEU HG H 1 2.01 . . 1 . . . . . . . . 144 1 90 . 1 1 15 15 LEU HD11 H 1 .97 . . 2 . . . . . . . . 144 1 91 . 1 1 15 15 LEU HD12 H 1 .97 . . 2 . . . . . . . . 144 1 92 . 1 1 15 15 LEU HD13 H 1 .97 . . 2 . . . . . . . . 144 1 93 . 1 1 15 15 LEU HD21 H 1 1.02 . . 2 . . . . . . . . 144 1 94 . 1 1 15 15 LEU HD22 H 1 1.02 . . 2 . . . . . . . . 144 1 95 . 1 1 15 15 LEU HD23 H 1 1.02 . . 2 . . . . . . . . 144 1 96 . 1 1 16 16 ASP H H 1 8.27 . . 1 . . . . . . . . 144 1 97 . 1 1 16 16 ASP HA H 1 4.43 . . 1 . . . . . . . . 144 1 98 . 1 1 16 16 ASP HB2 H 1 2.64 . . 2 . . . . . . . . 144 1 99 . 1 1 16 16 ASP HB3 H 1 2.86 . . 2 . . . . . . . . 144 1 100 . 1 1 17 17 ALA H H 1 7.58 . . 1 . . . . . . . . 144 1 101 . 1 1 17 17 ALA HA H 1 4.24 . . 1 . . . . . . . . 144 1 102 . 1 1 17 17 ALA HB1 H 1 1.52 . . 1 . . . . . . . . 144 1 103 . 1 1 17 17 ALA HB2 H 1 1.52 . . 1 . . . . . . . . 144 1 104 . 1 1 17 17 ALA HB3 H 1 1.52 . . 1 . . . . . . . . 144 1 105 . 1 1 18 18 VAL H H 1 7.25 . . 1 . . . . . . . . 144 1 106 . 1 1 18 18 VAL HA H 1 5.03 . . 1 . . . . . . . . 144 1 107 . 1 1 18 18 VAL HB H 1 2.47 . . 1 . . . . . . . . 144 1 108 . 1 1 18 18 VAL HG11 H 1 .91 . . 2 . . . . . . . . 144 1 109 . 1 1 18 18 VAL HG12 H 1 .91 . . 2 . . . . . . . . 144 1 110 . 1 1 18 18 VAL HG13 H 1 .91 . . 2 . . . . . . . . 144 1 111 . 1 1 18 18 VAL HG21 H 1 1.18 . . 2 . . . . . . . . 144 1 112 . 1 1 18 18 VAL HG22 H 1 1.18 . . 2 . . . . . . . . 144 1 113 . 1 1 18 18 VAL HG23 H 1 1.18 . . 2 . . . . . . . . 144 1 114 . 1 1 19 19 LYS H H 1 7.07 . . 1 . . . . . . . . 144 1 115 . 1 1 19 19 LYS HA H 1 4.02 . . 1 . . . . . . . . 144 1 116 . 1 1 19 19 LYS HB2 H 1 1.91 . . 2 . . . . . . . . 144 1 117 . 1 1 19 19 LYS HB3 H 1 2.07 . . 2 . . . . . . . . 144 1 118 . 1 1 20 20 ALA H H 1 7.95 . . 1 . . . . . . . . 144 1 119 . 1 1 20 20 ALA HA H 1 4.35 . . 1 . . . . . . . . 144 1 120 . 1 1 20 20 ALA HB1 H 1 1.36 . . 1 . . . . . . . . 144 1 121 . 1 1 20 20 ALA HB2 H 1 1.36 . . 1 . . . . . . . . 144 1 122 . 1 1 20 20 ALA HB3 H 1 1.36 . . 1 . . . . . . . . 144 1 123 . 1 1 21 21 GLU H H 1 9.03 . . 1 . . . . . . . . 144 1 124 . 1 1 21 21 GLU HA H 1 3.79 . . 1 . . . . . . . . 144 1 125 . 1 1 21 21 GLU HB2 H 1 1.98 . . 2 . . . . . . . . 144 1 126 . 1 1 21 21 GLU HB3 H 1 2.08 . . 2 . . . . . . . . 144 1 127 . 1 1 21 21 GLU HG2 H 1 2.42 . . 1 . . . . . . . . 144 1 128 . 1 1 21 21 GLU HG3 H 1 2.42 . . 1 . . . . . . . . 144 1 129 . 1 1 22 22 GLY H H 1 7.94 . . 1 . . . . . . . . 144 1 130 . 1 1 22 22 GLY HA2 H 1 3.71 . . 2 . . . . . . . . 144 1 131 . 1 1 22 22 GLY HA3 H 1 4.47 . . 2 . . . . . . . . 144 1 132 . 1 1 23 23 SER H H 1 7.98 . . 1 . . . . . . . . 144 1 133 . 1 1 23 23 SER HA H 1 4.51 . . 1 . . . . . . . . 144 1 134 . 1 1 23 23 SER HB2 H 1 3.75 . . 2 . . . . . . . . 144 1 135 . 1 1 23 23 SER HB3 H 1 4.15 . . 2 . . . . . . . . 144 1 136 . 1 1 24 24 PHE H H 1 9.13 . . 1 . . . . . . . . 144 1 137 . 1 1 24 24 PHE HA H 1 3.76 . . 1 . . . . . . . . 144 1 138 . 1 1 24 24 PHE HB2 H 1 2.83 . . 2 . . . . . . . . 144 1 139 . 1 1 24 24 PHE HB3 H 1 2.93 . . 2 . . . . . . . . 144 1 140 . 1 1 24 24 PHE HD1 H 1 7.01 . . 1 . . . . . . . . 144 1 141 . 1 1 24 24 PHE HD2 H 1 7.01 . . 1 . . . . . . . . 144 1 142 . 1 1 24 24 PHE HE1 H 1 6.3 . . 1 . . . . . . . . 144 1 143 . 1 1 24 24 PHE HE2 H 1 6.3 . . 1 . . . . . . . . 144 1 144 . 1 1 24 24 PHE HZ H 1 6.3 . . 1 . . . . . . . . 144 1 145 . 1 1 25 25 ASN H H 1 5.32 . . 1 . . . . . . . . 144 1 146 . 1 1 25 25 ASN HA H 1 4.5 . . 1 . . . . . . . . 144 1 147 . 1 1 25 25 ASN HB2 H 1 2.29 . . 2 . . . . . . . . 144 1 148 . 1 1 25 25 ASN HB3 H 1 2.54 . . 2 . . . . . . . . 144 1 149 . 1 1 26 26 HIS HA H 1 3.24 . . 1 . . . . . . . . 144 1 150 . 1 1 26 26 HIS HB2 H 1 2.02 . . 2 . . . . . . . . 144 1 151 . 1 1 26 26 HIS HB3 H 1 2.24 . . 2 . . . . . . . . 144 1 152 . 1 1 26 26 HIS HD2 H 1 6.69 . . 1 . . . . . . . . 144 1 153 . 1 1 26 26 HIS HE1 H 1 7.68 . . 1 . . . . . . . . 144 1 154 . 1 1 27 27 LYS H H 1 6.88 . . 1 . . . . . . . . 144 1 155 . 1 1 27 27 LYS HA H 1 3.75 . . 1 . . . . . . . . 144 1 156 . 1 1 27 27 LYS HB2 H 1 1.57 . . 2 . . . . . . . . 144 1 157 . 1 1 27 27 LYS HB3 H 1 1.65 . . 2 . . . . . . . . 144 1 158 . 1 1 27 27 LYS HG2 H 1 .97 . . 2 . . . . . . . . 144 1 159 . 1 1 27 27 LYS HG3 H 1 1.15 . . 2 . . . . . . . . 144 1 160 . 1 1 28 28 LYS H H 1 7.11 . . 1 . . . . . . . . 144 1 161 . 1 1 28 28 LYS HA H 1 3.95 . . 1 . . . . . . . . 144 1 162 . 1 1 28 28 LYS HB2 H 1 1.54 . . 2 . . . . . . . . 144 1 163 . 1 1 28 28 LYS HB3 H 1 1.66 . . 2 . . . . . . . . 144 1 164 . 1 1 28 28 LYS HG2 H 1 1.25 . . 1 . . . . . . . . 144 1 165 . 1 1 28 28 LYS HG3 H 1 1.25 . . 1 . . . . . . . . 144 1 166 . 1 1 29 29 PHE H H 1 7.91 . . 1 . . . . . . . . 144 1 167 . 1 1 29 29 PHE HA H 1 3.78 . . 1 . . . . . . . . 144 1 168 . 1 1 29 29 PHE HB2 H 1 2.32 . . 2 . . . . . . . . 144 1 169 . 1 1 29 29 PHE HB3 H 1 2.53 . . 2 . . . . . . . . 144 1 170 . 1 1 29 29 PHE HD1 H 1 6.7 . . 1 . . . . . . . . 144 1 171 . 1 1 29 29 PHE HD2 H 1 6.7 . . 1 . . . . . . . . 144 1 172 . 1 1 29 29 PHE HE1 H 1 6.58 . . 1 . . . . . . . . 144 1 173 . 1 1 29 29 PHE HE2 H 1 6.58 . . 1 . . . . . . . . 144 1 174 . 1 1 29 29 PHE HZ H 1 6.12 . . 1 . . . . . . . . 144 1 175 . 1 1 30 30 PHE H H 1 8.48 . . 1 . . . . . . . . 144 1 176 . 1 1 30 30 PHE HA H 1 4.29 . . 1 . . . . . . . . 144 1 177 . 1 1 30 30 PHE HB2 H 1 3.35 . . 2 . . . . . . . . 144 1 178 . 1 1 30 30 PHE HB3 H 1 3.02 . . 2 . . . . . . . . 144 1 179 . 1 1 30 30 PHE HD1 H 1 7.38 . . 1 . . . . . . . . 144 1 180 . 1 1 30 30 PHE HD2 H 1 7.38 . . 1 . . . . . . . . 144 1 181 . 1 1 30 30 PHE HE1 H 1 7.31 . . 1 . . . . . . . . 144 1 182 . 1 1 30 30 PHE HE2 H 1 7.31 . . 1 . . . . . . . . 144 1 183 . 1 1 30 30 PHE HZ H 1 7.31 . . 1 . . . . . . . . 144 1 184 . 1 1 31 31 ALA H H 1 7.6 . . 1 . . . . . . . . 144 1 185 . 1 1 31 31 ALA HA H 1 4.16 . . 1 . . . . . . . . 144 1 186 . 1 1 31 31 ALA HB1 H 1 1.53 . . 1 . . . . . . . . 144 1 187 . 1 1 31 31 ALA HB2 H 1 1.53 . . 1 . . . . . . . . 144 1 188 . 1 1 31 31 ALA HB3 H 1 1.53 . . 1 . . . . . . . . 144 1 189 . 1 1 32 32 LEU H H 1 7.99 . . 1 . . . . . . . . 144 1 190 . 1 1 32 32 LEU HA H 1 4.02 . . 1 . . . . . . . . 144 1 191 . 1 1 32 32 LEU HB2 H 1 1.67 . . 1 . . . . . . . . 144 1 192 . 1 1 32 32 LEU HB3 H 1 1.67 . . 1 . . . . . . . . 144 1 193 . 1 1 32 32 LEU HG H 1 1.83 . . 1 . . . . . . . . 144 1 194 . 1 1 32 32 LEU HD11 H 1 .78 . . 2 . . . . . . . . 144 1 195 . 1 1 32 32 LEU HD12 H 1 .78 . . 2 . . . . . . . . 144 1 196 . 1 1 32 32 LEU HD13 H 1 .78 . . 2 . . . . . . . . 144 1 197 . 1 1 32 32 LEU HD21 H 1 .82 . . 2 . . . . . . . . 144 1 198 . 1 1 32 32 LEU HD22 H 1 .82 . . 2 . . . . . . . . 144 1 199 . 1 1 32 32 LEU HD23 H 1 .82 . . 2 . . . . . . . . 144 1 200 . 1 1 33 33 VAL H H 1 7.83 . . 1 . . . . . . . . 144 1 201 . 1 1 33 33 VAL HA H 1 3.71 . . 1 . . . . . . . . 144 1 202 . 1 1 33 33 VAL HB H 1 1.29 . . 1 . . . . . . . . 144 1 203 . 1 1 33 33 VAL HG11 H 1 .65 . . 2 . . . . . . . . 144 1 204 . 1 1 33 33 VAL HG12 H 1 .65 . . 2 . . . . . . . . 144 1 205 . 1 1 33 33 VAL HG13 H 1 .65 . . 2 . . . . . . . . 144 1 206 . 1 1 33 33 VAL HG21 H 1 .78 . . 2 . . . . . . . . 144 1 207 . 1 1 33 33 VAL HG22 H 1 .78 . . 2 . . . . . . . . 144 1 208 . 1 1 33 33 VAL HG23 H 1 .78 . . 2 . . . . . . . . 144 1 209 . 1 1 34 34 GLY H H 1 7.01 . . 1 . . . . . . . . 144 1 210 . 1 1 34 34 GLY HA2 H 1 3.87 . . 2 . . . . . . . . 144 1 211 . 1 1 34 34 GLY HA3 H 1 4.37 . . 2 . . . . . . . . 144 1 212 . 1 1 35 35 LEU H H 1 7.3 . . 1 . . . . . . . . 144 1 213 . 1 1 35 35 LEU HA H 1 4.16 . . 1 . . . . . . . . 144 1 214 . 1 1 35 35 LEU HB2 H 1 1.51 . . 1 . . . . . . . . 144 1 215 . 1 1 35 35 LEU HB3 H 1 1.51 . . 1 . . . . . . . . 144 1 216 . 1 1 35 35 LEU HG H 1 1.77 . . 1 . . . . . . . . 144 1 217 . 1 1 35 35 LEU HD11 H 1 .94 . . 2 . . . . . . . . 144 1 218 . 1 1 35 35 LEU HD12 H 1 .94 . . 2 . . . . . . . . 144 1 219 . 1 1 35 35 LEU HD13 H 1 .94 . . 2 . . . . . . . . 144 1 220 . 1 1 35 35 LEU HD21 H 1 .98 . . 2 . . . . . . . . 144 1 221 . 1 1 35 35 LEU HD22 H 1 .98 . . 2 . . . . . . . . 144 1 222 . 1 1 35 35 LEU HD23 H 1 .98 . . 2 . . . . . . . . 144 1 223 . 1 1 36 36 LYS H H 1 7.6 . . 1 . . . . . . . . 144 1 224 . 1 1 36 36 LYS HA H 1 3.91 . . 1 . . . . . . . . 144 1 225 . 1 1 36 36 LYS HB2 H 1 1.78 . . 2 . . . . . . . . 144 1 226 . 1 1 36 36 LYS HB3 H 1 1.85 . . 2 . . . . . . . . 144 1 227 . 1 1 37 37 ALA H H 1 7.1 . . 1 . . . . . . . . 144 1 228 . 1 1 37 37 ALA HA H 1 4.46 . . 1 . . . . . . . . 144 1 229 . 1 1 37 37 ALA HB1 H 1 1.43 . . 1 . . . . . . . . 144 1 230 . 1 1 37 37 ALA HB2 H 1 1.43 . . 1 . . . . . . . . 144 1 231 . 1 1 37 37 ALA HB3 H 1 1.43 . . 1 . . . . . . . . 144 1 232 . 1 1 38 38 MET H H 1 7.22 . . 1 . . . . . . . . 144 1 233 . 1 1 38 38 MET HA H 1 4.53 . . 1 . . . . . . . . 144 1 234 . 1 1 38 38 MET HB2 H 1 2.24 . . 1 . . . . . . . . 144 1 235 . 1 1 38 38 MET HB3 H 1 2.24 . . 1 . . . . . . . . 144 1 236 . 1 1 38 38 MET HG2 H 1 2.75 . . 2 . . . . . . . . 144 1 237 . 1 1 38 38 MET HG3 H 1 2.88 . . 2 . . . . . . . . 144 1 238 . 1 1 38 38 MET HE1 H 1 2.08 . . 1 . . . . . . . . 144 1 239 . 1 1 38 38 MET HE2 H 1 2.08 . . 1 . . . . . . . . 144 1 240 . 1 1 38 38 MET HE3 H 1 2.08 . . 1 . . . . . . . . 144 1 241 . 1 1 39 39 SER H H 1 8.62 . . 1 . . . . . . . . 144 1 242 . 1 1 39 39 SER HA H 1 4.47 . . 1 . . . . . . . . 144 1 243 . 1 1 39 39 SER HB2 H 1 4.12 . . 2 . . . . . . . . 144 1 244 . 1 1 39 39 SER HB3 H 1 4.35 . . 2 . . . . . . . . 144 1 245 . 1 1 40 40 ALA H H 1 8.98 . . 1 . . . . . . . . 144 1 246 . 1 1 40 40 ALA HA H 1 4.25 . . 1 . . . . . . . . 144 1 247 . 1 1 40 40 ALA HB1 H 1 1.51 . . 1 . . . . . . . . 144 1 248 . 1 1 40 40 ALA HB2 H 1 1.51 . . 1 . . . . . . . . 144 1 249 . 1 1 40 40 ALA HB3 H 1 1.51 . . 1 . . . . . . . . 144 1 250 . 1 1 41 41 ASN H H 1 8.64 . . 1 . . . . . . . . 144 1 251 . 1 1 41 41 ASN HA H 1 4.35 . . 1 . . . . . . . . 144 1 252 . 1 1 41 41 ASN HB2 H 1 2.56 . . 2 . . . . . . . . 144 1 253 . 1 1 41 41 ASN HB3 H 1 2.66 . . 2 . . . . . . . . 144 1 254 . 1 1 42 42 ASP H H 1 7.65 . . 1 . . . . . . . . 144 1 255 . 1 1 42 42 ASP HA H 1 4.76 . . 1 . . . . . . . . 144 1 256 . 1 1 42 42 ASP HB2 H 1 2.88 . . 2 . . . . . . . . 144 1 257 . 1 1 42 42 ASP HB3 H 1 2.98 . . 2 . . . . . . . . 144 1 258 . 1 1 43 43 VAL H H 1 8.41 . . 1 . . . . . . . . 144 1 259 . 1 1 43 43 VAL HA H 1 3.62 . . 1 . . . . . . . . 144 1 260 . 1 1 43 43 VAL HB H 1 2.35 . . 1 . . . . . . . . 144 1 261 . 1 1 43 43 VAL HG11 H 1 1.01 . . 1 . . . . . . . . 144 1 262 . 1 1 43 43 VAL HG12 H 1 1.01 . . 1 . . . . . . . . 144 1 263 . 1 1 43 43 VAL HG13 H 1 1.01 . . 1 . . . . . . . . 144 1 264 . 1 1 43 43 VAL HG21 H 1 1.01 . . 1 . . . . . . . . 144 1 265 . 1 1 43 43 VAL HG22 H 1 1.01 . . 1 . . . . . . . . 144 1 266 . 1 1 43 43 VAL HG23 H 1 1.01 . . 1 . . . . . . . . 144 1 267 . 1 1 44 44 LYS H H 1 7.87 . . 1 . . . . . . . . 144 1 268 . 1 1 44 44 LYS HA H 1 3.98 . . 1 . . . . . . . . 144 1 269 . 1 1 44 44 LYS HB2 H 1 2 . . 1 . . . . . . . . 144 1 270 . 1 1 44 44 LYS HB3 H 1 2 . . 1 . . . . . . . . 144 1 271 . 1 1 44 44 LYS HG2 H 1 1.7 . . 1 . . . . . . . . 144 1 272 . 1 1 44 44 LYS HG3 H 1 1.7 . . 1 . . . . . . . . 144 1 273 . 1 1 45 45 LYS H H 1 7.42 . . 1 . . . . . . . . 144 1 274 . 1 1 45 45 LYS HA H 1 4.01 . . 1 . . . . . . . . 144 1 275 . 1 1 45 45 LYS HB2 H 1 2.17 . . 1 . . . . . . . . 144 1 276 . 1 1 45 45 LYS HB3 H 1 2.17 . . 1 . . . . . . . . 144 1 277 . 1 1 45 45 LYS HG2 H 1 1.83 . . 2 . . . . . . . . 144 1 278 . 1 1 45 45 LYS HG3 H 1 1.89 . . 2 . . . . . . . . 144 1 279 . 1 1 46 46 VAL H H 1 7.72 . . 1 . . . . . . . . 144 1 280 . 1 1 46 46 VAL HA H 1 3.5 . . 1 . . . . . . . . 144 1 281 . 1 1 46 46 VAL HB H 1 2.5 . . 1 . . . . . . . . 144 1 282 . 1 1 46 46 VAL HG11 H 1 1.11 . . 1 . . . . . . . . 144 1 283 . 1 1 46 46 VAL HG12 H 1 1.11 . . 1 . . . . . . . . 144 1 284 . 1 1 46 46 VAL HG13 H 1 1.11 . . 1 . . . . . . . . 144 1 285 . 1 1 46 46 VAL HG21 H 1 1.11 . . 1 . . . . . . . . 144 1 286 . 1 1 46 46 VAL HG22 H 1 1.11 . . 1 . . . . . . . . 144 1 287 . 1 1 46 46 VAL HG23 H 1 1.11 . . 1 . . . . . . . . 144 1 288 . 1 1 47 47 PHE H H 1 8.12 . . 1 . . . . . . . . 144 1 289 . 1 1 47 47 PHE HA H 1 3.15 . . 1 . . . . . . . . 144 1 290 . 1 1 47 47 PHE HB2 H 1 2.61 . . 2 . . . . . . . . 144 1 291 . 1 1 47 47 PHE HB3 H 1 3.28 . . 2 . . . . . . . . 144 1 292 . 1 1 47 47 PHE HD1 H 1 6.56 . . 1 . . . . . . . . 144 1 293 . 1 1 47 47 PHE HD2 H 1 6.56 . . 1 . . . . . . . . 144 1 294 . 1 1 47 47 PHE HE1 H 1 6.87 . . 1 . . . . . . . . 144 1 295 . 1 1 47 47 PHE HE2 H 1 6.87 . . 1 . . . . . . . . 144 1 296 . 1 1 47 47 PHE HZ H 1 7.2 . . 1 . . . . . . . . 144 1 297 . 1 1 48 48 LYS H H 1 7.91 . . 1 . . . . . . . . 144 1 298 . 1 1 48 48 LYS HA H 1 3.89 . . 1 . . . . . . . . 144 1 299 . 1 1 48 48 LYS HB2 H 1 1.9 . . 2 . . . . . . . . 144 1 300 . 1 1 48 48 LYS HB3 H 1 1.92 . . 2 . . . . . . . . 144 1 301 . 1 1 48 48 LYS HG2 H 1 1.77 . . 1 . . . . . . . . 144 1 302 . 1 1 48 48 LYS HG3 H 1 1.77 . . 1 . . . . . . . . 144 1 303 . 1 1 49 49 ALA H H 1 7.28 . . 1 . . . . . . . . 144 1 304 . 1 1 49 49 ALA HA H 1 4.01 . . 1 . . . . . . . . 144 1 305 . 1 1 49 49 ALA HB1 H 1 1.4 . . 1 . . . . . . . . 144 1 306 . 1 1 49 49 ALA HB2 H 1 1.4 . . 1 . . . . . . . . 144 1 307 . 1 1 49 49 ALA HB3 H 1 1.4 . . 1 . . . . . . . . 144 1 308 . 1 1 50 50 ILE H H 1 7.18 . . 1 . . . . . . . . 144 1 309 . 1 1 50 50 ILE HA H 1 3.67 . . 1 . . . . . . . . 144 1 310 . 1 1 50 50 ILE HB H 1 1.3 . . 1 . . . . . . . . 144 1 311 . 1 1 50 50 ILE HG21 H 1 .78 . . 1 . . . . . . . . 144 1 312 . 1 1 50 50 ILE HG22 H 1 .78 . . 1 . . . . . . . . 144 1 313 . 1 1 50 50 ILE HG23 H 1 .78 . . 1 . . . . . . . . 144 1 314 . 1 1 51 51 ASP H H 1 7.39 . . 1 . . . . . . . . 144 1 315 . 1 1 51 51 ASP HA H 1 4.55 . . 1 . . . . . . . . 144 1 316 . 1 1 51 51 ASP HB2 H 1 1.45 . . 2 . . . . . . . . 144 1 317 . 1 1 51 51 ASP HB3 H 1 2.44 . . 2 . . . . . . . . 144 1 318 . 1 1 52 52 ALA H H 1 7.71 . . 1 . . . . . . . . 144 1 319 . 1 1 52 52 ALA HA H 1 4.01 . . 1 . . . . . . . . 144 1 320 . 1 1 52 52 ALA HB1 H 1 1.49 . . 1 . . . . . . . . 144 1 321 . 1 1 52 52 ALA HB2 H 1 1.49 . . 1 . . . . . . . . 144 1 322 . 1 1 52 52 ALA HB3 H 1 1.49 . . 1 . . . . . . . . 144 1 323 . 1 1 53 53 ASP H H 1 8.17 . . 1 . . . . . . . . 144 1 324 . 1 1 53 53 ASP HA H 1 4.59 . . 1 . . . . . . . . 144 1 325 . 1 1 53 53 ASP HB2 H 1 2.66 . . 2 . . . . . . . . 144 1 326 . 1 1 53 53 ASP HB3 H 1 3.09 . . 2 . . . . . . . . 144 1 327 . 1 1 54 54 ALA H H 1 8.05 . . 1 . . . . . . . . 144 1 328 . 1 1 54 54 ALA HA H 1 4 . . 1 . . . . . . . . 144 1 329 . 1 1 54 54 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 144 1 330 . 1 1 54 54 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 144 1 331 . 1 1 54 54 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 144 1 332 . 1 1 55 55 SER H H 1 8.83 . . 1 . . . . . . . . 144 1 333 . 1 1 55 55 SER HA H 1 4.31 . . 1 . . . . . . . . 144 1 334 . 1 1 55 55 SER HB2 H 1 4.31 . . 1 . . . . . . . . 144 1 335 . 1 1 55 55 SER HB3 H 1 4.31 . . 1 . . . . . . . . 144 1 336 . 1 1 56 56 GLY H H 1 10.33 . . 1 . . . . . . . . 144 1 337 . 1 1 56 56 GLY HA2 H 1 3.38 . . 2 . . . . . . . . 144 1 338 . 1 1 56 56 GLY HA3 H 1 4.16 . . 2 . . . . . . . . 144 1 339 . 1 1 57 57 PHE H H 1 7.97 . . 1 . . . . . . . . 144 1 340 . 1 1 57 57 PHE HA H 1 5.24 . . 1 . . . . . . . . 144 1 341 . 1 1 57 57 PHE HB2 H 1 2.49 . . 2 . . . . . . . . 144 1 342 . 1 1 57 57 PHE HB3 H 1 2.87 . . 2 . . . . . . . . 144 1 343 . 1 1 57 57 PHE HD1 H 1 7.02 . . 1 . . . . . . . . 144 1 344 . 1 1 57 57 PHE HD2 H 1 7.02 . . 1 . . . . . . . . 144 1 345 . 1 1 57 57 PHE HE1 H 1 7.44 . . 1 . . . . . . . . 144 1 346 . 1 1 57 57 PHE HE2 H 1 7.44 . . 1 . . . . . . . . 144 1 347 . 1 1 57 57 PHE HZ H 1 7.42 . . 1 . . . . . . . . 144 1 348 . 1 1 58 58 ILE H H 1 9.71 . . 1 . . . . . . . . 144 1 349 . 1 1 58 58 ILE HA H 1 4.75 . . 1 . . . . . . . . 144 1 350 . 1 1 58 58 ILE HB H 1 1.69 . . 1 . . . . . . . . 144 1 351 . 1 1 58 58 ILE HG12 H 1 .17 . . 2 . . . . . . . . 144 1 352 . 1 1 58 58 ILE HG13 H 1 .9 . . 2 . . . . . . . . 144 1 353 . 1 1 58 58 ILE HG21 H 1 .73 . . 1 . . . . . . . . 144 1 354 . 1 1 58 58 ILE HG22 H 1 .73 . . 1 . . . . . . . . 144 1 355 . 1 1 58 58 ILE HG23 H 1 .73 . . 1 . . . . . . . . 144 1 356 . 1 1 58 58 ILE HD11 H 1 .19 . . 1 . . . . . . . . 144 1 357 . 1 1 58 58 ILE HD12 H 1 .19 . . 1 . . . . . . . . 144 1 358 . 1 1 58 58 ILE HD13 H 1 .19 . . 1 . . . . . . . . 144 1 359 . 1 1 59 59 GLU H H 1 7.82 . . 1 . . . . . . . . 144 1 360 . 1 1 59 59 GLU HA H 1 4.55 . . 1 . . . . . . . . 144 1 361 . 1 1 59 59 GLU HB2 H 1 2.03 . . 2 . . . . . . . . 144 1 362 . 1 1 59 59 GLU HB3 H 1 2.05 . . 2 . . . . . . . . 144 1 363 . 1 1 59 59 GLU HG2 H 1 2.55 . . 1 . . . . . . . . 144 1 364 . 1 1 59 59 GLU HG3 H 1 2.55 . . 1 . . . . . . . . 144 1 365 . 1 1 60 60 GLU H H 1 9.23 . . 1 . . . . . . . . 144 1 366 . 1 1 60 60 GLU HA H 1 3.54 . . 1 . . . . . . . . 144 1 367 . 1 1 60 60 GLU HB2 H 1 2 . . 2 . . . . . . . . 144 1 368 . 1 1 60 60 GLU HB3 H 1 2.09 . . 2 . . . . . . . . 144 1 369 . 1 1 60 60 GLU HG2 H 1 2.3 . . 1 . . . . . . . . 144 1 370 . 1 1 60 60 GLU HG3 H 1 2.3 . . 1 . . . . . . . . 144 1 371 . 1 1 61 61 GLU H H 1 8.8 . . 1 . . . . . . . . 144 1 372 . 1 1 61 61 GLU HA H 1 3.91 . . 1 . . . . . . . . 144 1 373 . 1 1 61 61 GLU HB2 H 1 2.02 . . 1 . . . . . . . . 144 1 374 . 1 1 61 61 GLU HB3 H 1 2.02 . . 1 . . . . . . . . 144 1 375 . 1 1 61 61 GLU HG2 H 1 2.31 . . 1 . . . . . . . . 144 1 376 . 1 1 61 61 GLU HG3 H 1 2.31 . . 1 . . . . . . . . 144 1 377 . 1 1 62 62 GLU H H 1 6.95 . . 1 . . . . . . . . 144 1 378 . 1 1 62 62 GLU HA H 1 4.16 . . 1 . . . . . . . . 144 1 379 . 1 1 62 62 GLU HB2 H 1 2.51 . . 2 . . . . . . . . 144 1 380 . 1 1 62 62 GLU HB3 H 1 2.55 . . 2 . . . . . . . . 144 1 381 . 1 1 62 62 GLU HG2 H 1 2.06 . . 1 . . . . . . . . 144 1 382 . 1 1 62 62 GLU HG3 H 1 2.06 . . 1 . . . . . . . . 144 1 383 . 1 1 63 63 LEU H H 1 7.75 . . 1 . . . . . . . . 144 1 384 . 1 1 63 63 LEU HA H 1 3.67 . . 1 . . . . . . . . 144 1 385 . 1 1 63 63 LEU HB2 H 1 1.47 . . 2 . . . . . . . . 144 1 386 . 1 1 63 63 LEU HB3 H 1 1.6 . . 2 . . . . . . . . 144 1 387 . 1 1 63 63 LEU HG H 1 1.4 . . 1 . . . . . . . . 144 1 388 . 1 1 63 63 LEU HD11 H 1 .3 . . 2 . . . . . . . . 144 1 389 . 1 1 63 63 LEU HD12 H 1 .3 . . 2 . . . . . . . . 144 1 390 . 1 1 63 63 LEU HD13 H 1 .3 . . 2 . . . . . . . . 144 1 391 . 1 1 63 63 LEU HD21 H 1 .33 . . 2 . . . . . . . . 144 1 392 . 1 1 63 63 LEU HD22 H 1 .33 . . 2 . . . . . . . . 144 1 393 . 1 1 63 63 LEU HD23 H 1 .33 . . 2 . . . . . . . . 144 1 394 . 1 1 64 64 LYS H H 1 7.17 . . 1 . . . . . . . . 144 1 395 . 1 1 64 64 LYS HA H 1 3.86 . . 1 . . . . . . . . 144 1 396 . 1 1 64 64 LYS HB2 H 1 1.24 . . 2 . . . . . . . . 144 1 397 . 1 1 64 64 LYS HB3 H 1 1.53 . . 2 . . . . . . . . 144 1 398 . 1 1 64 64 LYS HG2 H 1 .83 . . 1 . . . . . . . . 144 1 399 . 1 1 64 64 LYS HG3 H 1 .83 . . 1 . . . . . . . . 144 1 400 . 1 1 65 65 PHE H H 1 6.96 . . 1 . . . . . . . . 144 1 401 . 1 1 65 65 PHE HA H 1 5.13 . . 1 . . . . . . . . 144 1 402 . 1 1 65 65 PHE HB2 H 1 2.87 . . 2 . . . . . . . . 144 1 403 . 1 1 65 65 PHE HB3 H 1 3.65 . . 2 . . . . . . . . 144 1 404 . 1 1 65 65 PHE HD1 H 1 7.34 . . 1 . . . . . . . . 144 1 405 . 1 1 65 65 PHE HD2 H 1 7.34 . . 1 . . . . . . . . 144 1 406 . 1 1 65 65 PHE HE1 H 1 7.42 . . 1 . . . . . . . . 144 1 407 . 1 1 65 65 PHE HE2 H 1 7.42 . . 1 . . . . . . . . 144 1 408 . 1 1 65 65 PHE HZ H 1 7.3 . . 1 . . . . . . . . 144 1 409 . 1 1 66 66 VAL H H 1 7.71 . . 1 . . . . . . . . 144 1 410 . 1 1 66 66 VAL HA H 1 3.98 . . 1 . . . . . . . . 144 1 411 . 1 1 66 66 VAL HB H 1 2.51 . . 1 . . . . . . . . 144 1 412 . 1 1 66 66 VAL HG11 H 1 .91 . . 2 . . . . . . . . 144 1 413 . 1 1 66 66 VAL HG12 H 1 .91 . . 2 . . . . . . . . 144 1 414 . 1 1 66 66 VAL HG13 H 1 .91 . . 2 . . . . . . . . 144 1 415 . 1 1 66 66 VAL HG21 H 1 1.27 . . 2 . . . . . . . . 144 1 416 . 1 1 66 66 VAL HG22 H 1 1.27 . . 2 . . . . . . . . 144 1 417 . 1 1 66 66 VAL HG23 H 1 1.27 . . 2 . . . . . . . . 144 1 418 . 1 1 67 67 LEU H H 1 9.49 . . 1 . . . . . . . . 144 1 419 . 1 1 67 67 LEU HA H 1 4.27 . . 1 . . . . . . . . 144 1 420 . 1 1 67 67 LEU HB2 H 1 2.04 . . 1 . . . . . . . . 144 1 421 . 1 1 67 67 LEU HB3 H 1 2.04 . . 1 . . . . . . . . 144 1 422 . 1 1 67 67 LEU HG H 1 1.52 . . 1 . . . . . . . . 144 1 423 . 1 1 67 67 LEU HD11 H 1 .27 . . 2 . . . . . . . . 144 1 424 . 1 1 67 67 LEU HD12 H 1 .27 . . 2 . . . . . . . . 144 1 425 . 1 1 67 67 LEU HD13 H 1 .27 . . 2 . . . . . . . . 144 1 426 . 1 1 67 67 LEU HD21 H 1 .76 . . 2 . . . . . . . . 144 1 427 . 1 1 67 67 LEU HD22 H 1 .76 . . 2 . . . . . . . . 144 1 428 . 1 1 67 67 LEU HD23 H 1 .76 . . 2 . . . . . . . . 144 1 429 . 1 1 68 68 LYS H H 1 7.8 . . 1 . . . . . . . . 144 1 430 . 1 1 68 68 LYS HA H 1 4.83 . . 1 . . . . . . . . 144 1 431 . 1 1 68 68 LYS HB2 H 1 2.05 . . 1 . . . . . . . . 144 1 432 . 1 1 68 68 LYS HB3 H 1 2.05 . . 1 . . . . . . . . 144 1 433 . 1 1 68 68 LYS HG2 H 1 1.53 . . 1 . . . . . . . . 144 1 434 . 1 1 68 68 LYS HG3 H 1 1.53 . . 1 . . . . . . . . 144 1 435 . 1 1 69 69 SER H H 1 7.7 . . 1 . . . . . . . . 144 1 436 . 1 1 69 69 SER HA H 1 4.35 . . 1 . . . . . . . . 144 1 437 . 1 1 69 69 SER HB2 H 1 3.36 . . 2 . . . . . . . . 144 1 438 . 1 1 69 69 SER HB3 H 1 3.71 . . 2 . . . . . . . . 144 1 439 . 1 1 70 70 PHE H H 1 7.74 . . 1 . . . . . . . . 144 1 440 . 1 1 70 70 PHE HA H 1 4.32 . . 1 . . . . . . . . 144 1 441 . 1 1 70 70 PHE HB2 H 1 3.19 . . 2 . . . . . . . . 144 1 442 . 1 1 70 70 PHE HB3 H 1 3.25 . . 2 . . . . . . . . 144 1 443 . 1 1 70 70 PHE HD1 H 1 7.46 . . 1 . . . . . . . . 144 1 444 . 1 1 70 70 PHE HD2 H 1 7.46 . . 1 . . . . . . . . 144 1 445 . 1 1 70 70 PHE HE1 H 1 7.28 . . 1 . . . . . . . . 144 1 446 . 1 1 70 70 PHE HE2 H 1 7.28 . . 1 . . . . . . . . 144 1 447 . 1 1 70 70 PHE HZ H 1 7.2 . . 1 . . . . . . . . 144 1 448 . 1 1 71 71 ALA H H 1 8.05 . . 1 . . . . . . . . 144 1 449 . 1 1 71 71 ALA HA H 1 4.51 . . 1 . . . . . . . . 144 1 450 . 1 1 71 71 ALA HB1 H 1 1.4 . . 1 . . . . . . . . 144 1 451 . 1 1 71 71 ALA HB2 H 1 1.4 . . 1 . . . . . . . . 144 1 452 . 1 1 71 71 ALA HB3 H 1 1.4 . . 1 . . . . . . . . 144 1 453 . 1 1 72 72 ALA H H 1 8.24 . . 1 . . . . . . . . 144 1 454 . 1 1 72 72 ALA HA H 1 4.24 . . 1 . . . . . . . . 144 1 455 . 1 1 72 72 ALA HB1 H 1 1.46 . . 1 . . . . . . . . 144 1 456 . 1 1 72 72 ALA HB2 H 1 1.46 . . 1 . . . . . . . . 144 1 457 . 1 1 72 72 ALA HB3 H 1 1.46 . . 1 . . . . . . . . 144 1 458 . 1 1 73 73 ASP H H 1 8.2 . . 1 . . . . . . . . 144 1 459 . 1 1 73 73 ASP HA H 1 4.63 . . 1 . . . . . . . . 144 1 460 . 1 1 73 73 ASP HB2 H 1 2.56 . . 2 . . . . . . . . 144 1 461 . 1 1 73 73 ASP HB3 H 1 2.83 . . 2 . . . . . . . . 144 1 462 . 1 1 74 74 GLY H H 1 7.85 . . 1 . . . . . . . . 144 1 463 . 1 1 74 74 GLY HA2 H 1 3.17 . . 2 . . . . . . . . 144 1 464 . 1 1 74 74 GLY HA3 H 1 3.97 . . 2 . . . . . . . . 144 1 465 . 1 1 75 75 ARG H H 1 8.04 . . 1 . . . . . . . . 144 1 466 . 1 1 75 75 ARG HA H 1 4.47 . . 1 . . . . . . . . 144 1 467 . 1 1 75 75 ARG HB2 H 1 1.96 . . 1 . . . . . . . . 144 1 468 . 1 1 75 75 ARG HB3 H 1 1.96 . . 1 . . . . . . . . 144 1 469 . 1 1 75 75 ARG HG2 H 1 1.28 . . 1 . . . . . . . . 144 1 470 . 1 1 75 75 ARG HG3 H 1 1.28 . . 1 . . . . . . . . 144 1 471 . 1 1 75 75 ARG HD2 H 1 3.17 . . 2 . . . . . . . . 144 1 472 . 1 1 75 75 ARG HD3 H 1 3.25 . . 2 . . . . . . . . 144 1 473 . 1 1 75 75 ARG HE H 1 6.9 . . 1 . . . . . . . . 144 1 474 . 1 1 76 76 ASP H H 1 8.27 . . 1 . . . . . . . . 144 1 475 . 1 1 76 76 ASP HA H 1 4.61 . . 1 . . . . . . . . 144 1 476 . 1 1 76 76 ASP HB2 H 1 2.45 . . 2 . . . . . . . . 144 1 477 . 1 1 76 76 ASP HB3 H 1 2.52 . . 2 . . . . . . . . 144 1 478 . 1 1 77 77 LEU H H 1 8.34 . . 1 . . . . . . . . 144 1 479 . 1 1 77 77 LEU HA H 1 4.44 . . 1 . . . . . . . . 144 1 480 . 1 1 77 77 LEU HB2 H 1 1.55 . . 2 . . . . . . . . 144 1 481 . 1 1 77 77 LEU HB3 H 1 1.82 . . 2 . . . . . . . . 144 1 482 . 1 1 77 77 LEU HG H 1 1.66 . . 1 . . . . . . . . 144 1 483 . 1 1 77 77 LEU HD11 H 1 .12 . . 2 . . . . . . . . 144 1 484 . 1 1 77 77 LEU HD12 H 1 .12 . . 2 . . . . . . . . 144 1 485 . 1 1 77 77 LEU HD13 H 1 .12 . . 2 . . . . . . . . 144 1 486 . 1 1 77 77 LEU HD21 H 1 .34 . . 2 . . . . . . . . 144 1 487 . 1 1 77 77 LEU HD22 H 1 .34 . . 2 . . . . . . . . 144 1 488 . 1 1 77 77 LEU HD23 H 1 .34 . . 2 . . . . . . . . 144 1 489 . 1 1 78 78 THR H H 1 9.58 . . 1 . . . . . . . . 144 1 490 . 1 1 78 78 THR HA H 1 4.46 . . 1 . . . . . . . . 144 1 491 . 1 1 78 78 THR HB H 1 4.8 . . 1 . . . . . . . . 144 1 492 . 1 1 78 78 THR HG21 H 1 1.37 . . 1 . . . . . . . . 144 1 493 . 1 1 78 78 THR HG22 H 1 1.37 . . 1 . . . . . . . . 144 1 494 . 1 1 78 78 THR HG23 H 1 1.37 . . 1 . . . . . . . . 144 1 495 . 1 1 79 79 ASP H H 1 9.17 . . 1 . . . . . . . . 144 1 496 . 1 1 79 79 ASP HA H 1 4.43 . . 1 . . . . . . . . 144 1 497 . 1 1 79 79 ASP HB2 H 1 2.69 . . 1 . . . . . . . . 144 1 498 . 1 1 79 79 ASP HB3 H 1 2.69 . . 1 . . . . . . . . 144 1 499 . 1 1 80 80 ALA H H 1 8.29 . . 1 . . . . . . . . 144 1 500 . 1 1 80 80 ALA HA H 1 4.16 . . 1 . . . . . . . . 144 1 501 . 1 1 80 80 ALA HB1 H 1 1.5 . . 1 . . . . . . . . 144 1 502 . 1 1 80 80 ALA HB2 H 1 1.5 . . 1 . . . . . . . . 144 1 503 . 1 1 80 80 ALA HB3 H 1 1.5 . . 1 . . . . . . . . 144 1 504 . 1 1 81 81 GLU H H 1 7.93 . . 1 . . . . . . . . 144 1 505 . 1 1 81 81 GLU HA H 1 4.18 . . 1 . . . . . . . . 144 1 506 . 1 1 81 81 GLU HB2 H 1 2.57 . . 2 . . . . . . . . 144 1 507 . 1 1 81 81 GLU HB3 H 1 2.59 . . 2 . . . . . . . . 144 1 508 . 1 1 81 81 GLU HG2 H 1 1.88 . . 1 . . . . . . . . 144 1 509 . 1 1 81 81 GLU HG3 H 1 1.88 . . 1 . . . . . . . . 144 1 510 . 1 1 82 82 THR H H 1 8.62 . . 1 . . . . . . . . 144 1 511 . 1 1 82 82 THR HA H 1 3.63 . . 1 . . . . . . . . 144 1 512 . 1 1 82 82 THR HB H 1 4.32 . . 1 . . . . . . . . 144 1 513 . 1 1 82 82 THR HG21 H 1 1.09 . . 1 . . . . . . . . 144 1 514 . 1 1 82 82 THR HG22 H 1 1.09 . . 1 . . . . . . . . 144 1 515 . 1 1 82 82 THR HG23 H 1 1.09 . . 1 . . . . . . . . 144 1 516 . 1 1 83 83 LYS H H 1 8.28 . . 1 . . . . . . . . 144 1 517 . 1 1 83 83 LYS HA H 1 3.94 . . 1 . . . . . . . . 144 1 518 . 1 1 83 83 LYS HB2 H 1 1.52 . . 1 . . . . . . . . 144 1 519 . 1 1 83 83 LYS HB3 H 1 1.52 . . 1 . . . . . . . . 144 1 520 . 1 1 84 84 ALA H H 1 7.83 . . 1 . . . . . . . . 144 1 521 . 1 1 84 84 ALA HA H 1 4.21 . . 1 . . . . . . . . 144 1 522 . 1 1 84 84 ALA HB1 H 1 1.66 . . 1 . . . . . . . . 144 1 523 . 1 1 84 84 ALA HB2 H 1 1.66 . . 1 . . . . . . . . 144 1 524 . 1 1 84 84 ALA HB3 H 1 1.66 . . 1 . . . . . . . . 144 1 525 . 1 1 85 85 PHE H H 1 7.95 . . 1 . . . . . . . . 144 1 526 . 1 1 85 85 PHE HA H 1 4.55 . . 1 . . . . . . . . 144 1 527 . 1 1 85 85 PHE HB2 H 1 3.52 . . 2 . . . . . . . . 144 1 528 . 1 1 85 85 PHE HB3 H 1 3.59 . . 2 . . . . . . . . 144 1 529 . 1 1 85 85 PHE HD1 H 1 7.21 . . 1 . . . . . . . . 144 1 530 . 1 1 85 85 PHE HD2 H 1 7.21 . . 1 . . . . . . . . 144 1 531 . 1 1 85 85 PHE HE1 H 1 7.17 . . 1 . . . . . . . . 144 1 532 . 1 1 85 85 PHE HE2 H 1 7.17 . . 1 . . . . . . . . 144 1 533 . 1 1 85 85 PHE HZ H 1 7.28 . . 1 . . . . . . . . 144 1 534 . 1 1 86 86 LEU H H 1 8.54 . . 1 . . . . . . . . 144 1 535 . 1 1 86 86 LEU HA H 1 3.7 . . 1 . . . . . . . . 144 1 536 . 1 1 86 86 LEU HB2 H 1 1.47 . . 2 . . . . . . . . 144 1 537 . 1 1 86 86 LEU HB3 H 1 1.86 . . 2 . . . . . . . . 144 1 538 . 1 1 86 86 LEU HG H 1 1.58 . . 1 . . . . . . . . 144 1 539 . 1 1 86 86 LEU HD11 H 1 .71 . . 2 . . . . . . . . 144 1 540 . 1 1 86 86 LEU HD12 H 1 .71 . . 2 . . . . . . . . 144 1 541 . 1 1 86 86 LEU HD13 H 1 .71 . . 2 . . . . . . . . 144 1 542 . 1 1 86 86 LEU HD21 H 1 .82 . . 2 . . . . . . . . 144 1 543 . 1 1 86 86 LEU HD22 H 1 .82 . . 2 . . . . . . . . 144 1 544 . 1 1 86 86 LEU HD23 H 1 .82 . . 2 . . . . . . . . 144 1 545 . 1 1 87 87 LYS H H 1 8.21 . . 1 . . . . . . . . 144 1 546 . 1 1 87 87 LYS HA H 1 4.05 . . 1 . . . . . . . . 144 1 547 . 1 1 87 87 LYS HB2 H 1 1.94 . . 1 . . . . . . . . 144 1 548 . 1 1 87 87 LYS HB3 H 1 1.94 . . 1 . . . . . . . . 144 1 549 . 1 1 88 88 ALA H H 1 7.47 . . 1 . . . . . . . . 144 1 550 . 1 1 88 88 ALA HA H 1 4.2 . . 1 . . . . . . . . 144 1 551 . 1 1 88 88 ALA HB1 H 1 1.51 . . 1 . . . . . . . . 144 1 552 . 1 1 88 88 ALA HB2 H 1 1.51 . . 1 . . . . . . . . 144 1 553 . 1 1 88 88 ALA HB3 H 1 1.51 . . 1 . . . . . . . . 144 1 554 . 1 1 89 89 ALA H H 1 7.79 . . 1 . . . . . . . . 144 1 555 . 1 1 89 89 ALA HA H 1 4.37 . . 1 . . . . . . . . 144 1 556 . 1 1 89 89 ALA HB1 H 1 1.38 . . 1 . . . . . . . . 144 1 557 . 1 1 89 89 ALA HB2 H 1 1.38 . . 1 . . . . . . . . 144 1 558 . 1 1 89 89 ALA HB3 H 1 1.38 . . 1 . . . . . . . . 144 1 559 . 1 1 90 90 ASP H H 1 8.33 . . 1 . . . . . . . . 144 1 560 . 1 1 90 90 ASP HA H 1 4.7 . . 1 . . . . . . . . 144 1 561 . 1 1 90 90 ASP HB2 H 1 2.33 . . 2 . . . . . . . . 144 1 562 . 1 1 90 90 ASP HB3 H 1 2.9 . . 2 . . . . . . . . 144 1 563 . 1 1 91 91 LYS H H 1 8.36 . . 1 . . . . . . . . 144 1 564 . 1 1 91 91 LYS HA H 1 4.23 . . 1 . . . . . . . . 144 1 565 . 1 1 91 91 LYS HB2 H 1 2 . . 1 . . . . . . . . 144 1 566 . 1 1 91 91 LYS HB3 H 1 2 . . 1 . . . . . . . . 144 1 567 . 1 1 91 91 LYS HG2 H 1 1.77 . . 1 . . . . . . . . 144 1 568 . 1 1 91 91 LYS HG3 H 1 1.77 . . 1 . . . . . . . . 144 1 569 . 1 1 92 92 ASP H H 1 8.5 . . 1 . . . . . . . . 144 1 570 . 1 1 92 92 ASP HA H 1 4.65 . . 1 . . . . . . . . 144 1 571 . 1 1 92 92 ASP HB2 H 1 2.6 . . 2 . . . . . . . . 144 1 572 . 1 1 92 92 ASP HB3 H 1 3.1 . . 2 . . . . . . . . 144 1 573 . 1 1 93 93 GLY H H 1 7.55 . . 1 . . . . . . . . 144 1 574 . 1 1 93 93 GLY HA2 H 1 3.83 . . 2 . . . . . . . . 144 1 575 . 1 1 93 93 GLY HA3 H 1 3.97 . . 2 . . . . . . . . 144 1 576 . 1 1 94 94 ASP H H 1 8.37 . . 1 . . . . . . . . 144 1 577 . 1 1 94 94 ASP HA H 1 4.49 . . 1 . . . . . . . . 144 1 578 . 1 1 94 94 ASP HB2 H 1 2.48 . . 2 . . . . . . . . 144 1 579 . 1 1 94 94 ASP HB3 H 1 2.89 . . 2 . . . . . . . . 144 1 580 . 1 1 95 95 GLY H H 1 10.16 . . 1 . . . . . . . . 144 1 581 . 1 1 95 95 GLY HA2 H 1 3.45 . . 2 . . . . . . . . 144 1 582 . 1 1 95 95 GLY HA3 H 1 4.07 . . 2 . . . . . . . . 144 1 583 . 1 1 96 96 LYS H H 1 7.95 . . 1 . . . . . . . . 144 1 584 . 1 1 96 96 LYS HA H 1 4.79 . . 1 . . . . . . . . 144 1 585 . 1 1 96 96 LYS HB2 H 1 1.55 . . 1 . . . . . . . . 144 1 586 . 1 1 96 96 LYS HB3 H 1 1.55 . . 1 . . . . . . . . 144 1 587 . 1 1 96 96 LYS HG2 H 1 1.06 . . 1 . . . . . . . . 144 1 588 . 1 1 96 96 LYS HG3 H 1 1.06 . . 1 . . . . . . . . 144 1 589 . 1 1 97 97 ILE H H 1 8.92 . . 1 . . . . . . . . 144 1 590 . 1 1 97 97 ILE HA H 1 5.12 . . 1 . . . . . . . . 144 1 591 . 1 1 97 97 ILE HB H 1 2.15 . . 1 . . . . . . . . 144 1 592 . 1 1 97 97 ILE HG12 H 1 .86 . . 2 . . . . . . . . 144 1 593 . 1 1 97 97 ILE HG13 H 1 1.48 . . 2 . . . . . . . . 144 1 594 . 1 1 97 97 ILE HG21 H 1 1.26 . . 1 . . . . . . . . 144 1 595 . 1 1 97 97 ILE HG22 H 1 1.26 . . 1 . . . . . . . . 144 1 596 . 1 1 97 97 ILE HG23 H 1 1.26 . . 1 . . . . . . . . 144 1 597 . 1 1 97 97 ILE HD11 H 1 .66 . . 1 . . . . . . . . 144 1 598 . 1 1 97 97 ILE HD12 H 1 .66 . . 1 . . . . . . . . 144 1 599 . 1 1 97 97 ILE HD13 H 1 .66 . . 1 . . . . . . . . 144 1 600 . 1 1 98 98 GLY H H 1 9.77 . . 1 . . . . . . . . 144 1 601 . 1 1 98 98 GLY HA2 H 1 4.16 . . 2 . . . . . . . . 144 1 602 . 1 1 98 98 GLY HA3 H 1 4.85 . . 2 . . . . . . . . 144 1 603 . 1 1 99 99 ILE H H 1 8.45 . . 1 . . . . . . . . 144 1 604 . 1 1 99 99 ILE HA H 1 3.07 . . 1 . . . . . . . . 144 1 605 . 1 1 99 99 ILE HB H 1 .87 . . 1 . . . . . . . . 144 1 606 . 1 1 99 99 ILE HG12 H 1 .82 . . 1 . . . . . . . . 144 1 607 . 1 1 99 99 ILE HG13 H 1 .82 . . 1 . . . . . . . . 144 1 608 . 1 1 99 99 ILE HG21 H 1 .73 . . 1 . . . . . . . . 144 1 609 . 1 1 99 99 ILE HG22 H 1 .73 . . 1 . . . . . . . . 144 1 610 . 1 1 99 99 ILE HG23 H 1 .73 . . 1 . . . . . . . . 144 1 611 . 1 1 99 99 ILE HD11 H 1 .57 . . 1 . . . . . . . . 144 1 612 . 1 1 99 99 ILE HD12 H 1 .57 . . 1 . . . . . . . . 144 1 613 . 1 1 99 99 ILE HD13 H 1 .57 . . 1 . . . . . . . . 144 1 614 . 1 1 100 100 ASP H H 1 8.24 . . 1 . . . . . . . . 144 1 615 . 1 1 100 100 ASP HA H 1 4.41 . . 1 . . . . . . . . 144 1 616 . 1 1 100 100 ASP HB2 H 1 2.63 . . 2 . . . . . . . . 144 1 617 . 1 1 100 100 ASP HB3 H 1 2.76 . . 2 . . . . . . . . 144 1 618 . 1 1 101 101 GLU H H 1 7.59 . . 1 . . . . . . . . 144 1 619 . 1 1 101 101 GLU HA H 1 4.1 . . 1 . . . . . . . . 144 1 620 . 1 1 101 101 GLU HB2 H 1 2.67 . . 2 . . . . . . . . 144 1 621 . 1 1 101 101 GLU HB3 H 1 2.7 . . 2 . . . . . . . . 144 1 622 . 1 1 101 101 GLU HG2 H 1 2.41 . . 2 . . . . . . . . 144 1 623 . 1 1 101 101 GLU HG3 H 1 2.51 . . 2 . . . . . . . . 144 1 624 . 1 1 102 102 PHE H H 1 8.75 . . 1 . . . . . . . . 144 1 625 . 1 1 102 102 PHE HA H 1 4.12 . . 1 . . . . . . . . 144 1 626 . 1 1 102 102 PHE HB2 H 1 3.23 . . 2 . . . . . . . . 144 1 627 . 1 1 102 102 PHE HB3 H 1 3.26 . . 2 . . . . . . . . 144 1 628 . 1 1 102 102 PHE HD1 H 1 7.08 . . 1 . . . . . . . . 144 1 629 . 1 1 102 102 PHE HD2 H 1 7.08 . . 1 . . . . . . . . 144 1 630 . 1 1 102 102 PHE HE1 H 1 7.22 . . 1 . . . . . . . . 144 1 631 . 1 1 102 102 PHE HE2 H 1 7.22 . . 1 . . . . . . . . 144 1 632 . 1 1 102 102 PHE HZ H 1 6.97 . . 1 . . . . . . . . 144 1 633 . 1 1 103 103 GLU H H 1 8.58 . . 1 . . . . . . . . 144 1 634 . 1 1 103 103 GLU HA H 1 3.66 . . 1 . . . . . . . . 144 1 635 . 1 1 103 103 GLU HB2 H 1 2.15 . . 2 . . . . . . . . 144 1 636 . 1 1 103 103 GLU HB3 H 1 2.18 . . 2 . . . . . . . . 144 1 637 . 1 1 103 103 GLU HG2 H 1 2.46 . . 1 . . . . . . . . 144 1 638 . 1 1 103 103 GLU HG3 H 1 2.46 . . 1 . . . . . . . . 144 1 639 . 1 1 104 104 THR H H 1 7.92 . . 1 . . . . . . . . 144 1 640 . 1 1 104 104 THR HA H 1 3.96 . . 1 . . . . . . . . 144 1 641 . 1 1 104 104 THR HB H 1 4.26 . . 1 . . . . . . . . 144 1 642 . 1 1 104 104 THR HG21 H 1 1.31 . . 1 . . . . . . . . 144 1 643 . 1 1 104 104 THR HG22 H 1 1.31 . . 1 . . . . . . . . 144 1 644 . 1 1 104 104 THR HG23 H 1 1.31 . . 1 . . . . . . . . 144 1 645 . 1 1 105 105 LEU H H 1 7.69 . . 1 . . . . . . . . 144 1 646 . 1 1 105 105 LEU HA H 1 4.15 . . 1 . . . . . . . . 144 1 647 . 1 1 105 105 LEU HB2 H 1 1.8 . . 2 . . . . . . . . 144 1 648 . 1 1 105 105 LEU HB3 H 1 1.87 . . 2 . . . . . . . . 144 1 649 . 1 1 105 105 LEU HG H 1 1.72 . . 1 . . . . . . . . 144 1 650 . 1 1 105 105 LEU HD11 H 1 .8 . . 2 . . . . . . . . 144 1 651 . 1 1 105 105 LEU HD12 H 1 .8 . . 2 . . . . . . . . 144 1 652 . 1 1 105 105 LEU HD13 H 1 .8 . . 2 . . . . . . . . 144 1 653 . 1 1 105 105 LEU HD21 H 1 .82 . . 2 . . . . . . . . 144 1 654 . 1 1 105 105 LEU HD22 H 1 .82 . . 2 . . . . . . . . 144 1 655 . 1 1 105 105 LEU HD23 H 1 .82 . . 2 . . . . . . . . 144 1 656 . 1 1 106 106 VAL H H 1 7.62 . . 1 . . . . . . . . 144 1 657 . 1 1 106 106 VAL HA H 1 3.33 . . 1 . . . . . . . . 144 1 658 . 1 1 106 106 VAL HB H 1 1.66 . . 1 . . . . . . . . 144 1 659 . 1 1 106 106 VAL HG11 H 1 .08 . . 2 . . . . . . . . 144 1 660 . 1 1 106 106 VAL HG12 H 1 .08 . . 2 . . . . . . . . 144 1 661 . 1 1 106 106 VAL HG13 H 1 .08 . . 2 . . . . . . . . 144 1 662 . 1 1 106 106 VAL HG21 H 1 .27 . . 2 . . . . . . . . 144 1 663 . 1 1 106 106 VAL HG22 H 1 .27 . . 2 . . . . . . . . 144 1 664 . 1 1 106 106 VAL HG23 H 1 .27 . . 2 . . . . . . . . 144 1 665 . 1 1 107 107 HIS H H 1 7.58 . . 1 . . . . . . . . 144 1 666 . 1 1 107 107 HIS HA H 1 4.69 . . 1 . . . . . . . . 144 1 667 . 1 1 107 107 HIS HB2 H 1 3.25 . . 2 . . . . . . . . 144 1 668 . 1 1 107 107 HIS HB3 H 1 3.46 . . 2 . . . . . . . . 144 1 669 . 1 1 107 107 HIS HD2 H 1 7.47 . . 1 . . . . . . . . 144 1 670 . 1 1 107 107 HIS HE1 H 1 8.43 . . 1 . . . . . . . . 144 1 671 . 1 1 108 108 GLU H H 1 7.81 . . 1 . . . . . . . . 144 1 672 . 1 1 108 108 GLU HA H 1 4.28 . . 1 . . . . . . . . 144 1 673 . 1 1 108 108 GLU HB2 H 1 2.17 . . 2 . . . . . . . . 144 1 674 . 1 1 108 108 GLU HB3 H 1 2.19 . . 2 . . . . . . . . 144 1 675 . 1 1 108 108 GLU HG2 H 1 2.52 . . 1 . . . . . . . . 144 1 676 . 1 1 108 108 GLU HG3 H 1 2.52 . . 1 . . . . . . . . 144 1 677 . 1 1 109 109 ALA H H 1 7.71 . . 1 . . . . . . . . 144 1 678 . 1 1 109 109 ALA HA H 1 4.09 . . 1 . . . . . . . . 144 1 679 . 1 1 109 109 ALA HB1 H 1 1.48 . . 1 . . . . . . . . 144 1 680 . 1 1 109 109 ALA HB2 H 1 1.48 . . 1 . . . . . . . . 144 1 681 . 1 1 109 109 ALA HB3 H 1 1.48 . . 1 . . . . . . . . 144 1 stop_ save_