data_6308 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6308 _Entry.Title ; Structure of the domain a of the glycoprotein chaperone ERp57 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-08-30 _Entry.Accession_date 2004-08-30 _Entry.Last_release_date 2004-08-30 _Entry.Original_release_date 2004-08-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Laura Silvennoinen . . . . 6308 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6308 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 339 6308 '15N chemical shifts' 111 6308 '1H chemical shifts' 700 6308 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2005-02-21 . original author 'original release' 6308 1 . . 2005-02-28 . update author 'update of entry' 6308 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6308 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR Assignment of the N-terminal Domain a of the Glycoprotein Chaperone ERp57 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 33 _Citation.Journal_issue 2 _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 136 _Citation.Page_last 136 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Laura Silvennoinen . . . . 6308 1 2 Peppi Koivunen . . . . 6308 1 3 Johanna Myllyharju . . . . 6308 1 4 Ilkka Kilpelainen . . . . 6308 1 5 Perttu Permi . . . . 6308 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ERp57_domain_a _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ERp57_domain_a _Assembly.Entry_ID 6308 _Assembly.ID 1 _Assembly.Name 'ERp57, domain a' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'disulfide bound and free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6308 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'ERp57 domain a' 1 $ERp57 . . . native . . . . . 6308 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 61 61 SG . 1 . 1 CYS 68 68 SG . . . . . . . . . . . . 6308 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'ERp57, domain a' abbreviation 6308 1 'ERp57, domain a' system 6308 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ERp57 _Entity.Sf_category entity _Entity.Sf_framecode ERp57 _Entity.Entry_ID 6308 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ERp57 _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 ; SDVLELTDDNFESRISDTGS AGLMLVEFFAPWCGHCKRLA PEYEAAATRLKGIVPLAKVD CTANTNTCNKYGVSGYPTLK IFRDGEEAGAYDGPRTADGI VSHLKKQAGPASV ; _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 113 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'disulfide bound and free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 PDB 2ALB . 'Nmr Structure Of The N-Terminal Domain A Of The Glycoprotein Chaperone Erp57' . . . . . 100.00 113 100.00 100.00 9.22e-61 . . . . 6308 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ERp57 abbreviation 6308 1 ERp57 common 6308 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 . SER . 6308 1 2 . ASP . 6308 1 3 . VAL . 6308 1 4 . LEU . 6308 1 5 . GLU . 6308 1 6 . LEU . 6308 1 7 . THR . 6308 1 8 . ASP . 6308 1 9 . ASP . 6308 1 10 . ASN . 6308 1 11 . PHE . 6308 1 12 . GLU . 6308 1 13 . SER . 6308 1 14 . ARG . 6308 1 15 . ILE . 6308 1 16 . SER . 6308 1 17 . ASP . 6308 1 18 . THR . 6308 1 19 . GLY . 6308 1 20 . SER . 6308 1 21 . ALA . 6308 1 22 . GLY . 6308 1 23 . LEU . 6308 1 24 . MET . 6308 1 25 . LEU . 6308 1 26 . VAL . 6308 1 27 . GLU . 6308 1 28 . PHE . 6308 1 29 . PHE . 6308 1 30 . ALA . 6308 1 31 . PRO . 6308 1 32 . TRP . 6308 1 33 . CYS . 6308 1 34 . GLY . 6308 1 35 . HIS . 6308 1 36 . CYS . 6308 1 37 . LYS . 6308 1 38 . ARG . 6308 1 39 . LEU . 6308 1 40 . ALA . 6308 1 41 . PRO . 6308 1 42 . GLU . 6308 1 43 . TYR . 6308 1 44 . GLU . 6308 1 45 . ALA . 6308 1 46 . ALA . 6308 1 47 . ALA . 6308 1 48 . THR . 6308 1 49 . ARG . 6308 1 50 . LEU . 6308 1 51 . LYS . 6308 1 52 . GLY . 6308 1 53 . ILE . 6308 1 54 . VAL . 6308 1 55 . PRO . 6308 1 56 . LEU . 6308 1 57 . ALA . 6308 1 58 . LYS . 6308 1 59 . VAL . 6308 1 60 . ASP . 6308 1 61 . CYS . 6308 1 62 . THR . 6308 1 63 . ALA . 6308 1 64 . ASN . 6308 1 65 . THR . 6308 1 66 . ASN . 6308 1 67 . THR . 6308 1 68 . CYS . 6308 1 69 . ASN . 6308 1 70 . LYS . 6308 1 71 . TYR . 6308 1 72 . GLY . 6308 1 73 . VAL . 6308 1 74 . SER . 6308 1 75 . GLY . 6308 1 76 . TYR . 6308 1 77 . PRO . 6308 1 78 . THR . 6308 1 79 . LEU . 6308 1 80 . LYS . 6308 1 81 . ILE . 6308 1 82 . PHE . 6308 1 83 . ARG . 6308 1 84 . ASP . 6308 1 85 . GLY . 6308 1 86 . GLU . 6308 1 87 . GLU . 6308 1 88 . ALA . 6308 1 89 . GLY . 6308 1 90 . ALA . 6308 1 91 . TYR . 6308 1 92 . ASP . 6308 1 93 . GLY . 6308 1 94 . PRO . 6308 1 95 . ARG . 6308 1 96 . THR . 6308 1 97 . ALA . 6308 1 98 . ASP . 6308 1 99 . GLY . 6308 1 100 . ILE . 6308 1 101 . VAL . 6308 1 102 . SER . 6308 1 103 . HIS . 6308 1 104 . LEU . 6308 1 105 . LYS . 6308 1 106 . LYS . 6308 1 107 . GLN . 6308 1 108 . ALA . 6308 1 109 . GLY . 6308 1 110 . PRO . 6308 1 111 . ALA . 6308 1 112 . SER . 6308 1 113 . VAL . 6308 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 . SER 1 1 6308 1 . ASP 2 2 6308 1 . VAL 3 3 6308 1 . LEU 4 4 6308 1 . GLU 5 5 6308 1 . LEU 6 6 6308 1 . THR 7 7 6308 1 . ASP 8 8 6308 1 . ASP 9 9 6308 1 . ASN 10 10 6308 1 . PHE 11 11 6308 1 . GLU 12 12 6308 1 . SER 13 13 6308 1 . ARG 14 14 6308 1 . ILE 15 15 6308 1 . SER 16 16 6308 1 . ASP 17 17 6308 1 . THR 18 18 6308 1 . GLY 19 19 6308 1 . SER 20 20 6308 1 . ALA 21 21 6308 1 . GLY 22 22 6308 1 . LEU 23 23 6308 1 . MET 24 24 6308 1 . LEU 25 25 6308 1 . VAL 26 26 6308 1 . GLU 27 27 6308 1 . PHE 28 28 6308 1 . PHE 29 29 6308 1 . ALA 30 30 6308 1 . PRO 31 31 6308 1 . TRP 32 32 6308 1 . CYS 33 33 6308 1 . GLY 34 34 6308 1 . HIS 35 35 6308 1 . CYS 36 36 6308 1 . LYS 37 37 6308 1 . ARG 38 38 6308 1 . LEU 39 39 6308 1 . ALA 40 40 6308 1 . PRO 41 41 6308 1 . GLU 42 42 6308 1 . TYR 43 43 6308 1 . GLU 44 44 6308 1 . ALA 45 45 6308 1 . ALA 46 46 6308 1 . ALA 47 47 6308 1 . THR 48 48 6308 1 . ARG 49 49 6308 1 . LEU 50 50 6308 1 . LYS 51 51 6308 1 . GLY 52 52 6308 1 . ILE 53 53 6308 1 . VAL 54 54 6308 1 . PRO 55 55 6308 1 . LEU 56 56 6308 1 . ALA 57 57 6308 1 . LYS 58 58 6308 1 . VAL 59 59 6308 1 . ASP 60 60 6308 1 . CYS 61 61 6308 1 . THR 62 62 6308 1 . ALA 63 63 6308 1 . ASN 64 64 6308 1 . THR 65 65 6308 1 . ASN 66 66 6308 1 . THR 67 67 6308 1 . CYS 68 68 6308 1 . ASN 69 69 6308 1 . LYS 70 70 6308 1 . TYR 71 71 6308 1 . GLY 72 72 6308 1 . VAL 73 73 6308 1 . SER 74 74 6308 1 . GLY 75 75 6308 1 . TYR 76 76 6308 1 . PRO 77 77 6308 1 . THR 78 78 6308 1 . LEU 79 79 6308 1 . LYS 80 80 6308 1 . ILE 81 81 6308 1 . PHE 82 82 6308 1 . ARG 83 83 6308 1 . ASP 84 84 6308 1 . GLY 85 85 6308 1 . GLU 86 86 6308 1 . GLU 87 87 6308 1 . ALA 88 88 6308 1 . GLY 89 89 6308 1 . ALA 90 90 6308 1 . TYR 91 91 6308 1 . ASP 92 92 6308 1 . GLY 93 93 6308 1 . PRO 94 94 6308 1 . ARG 95 95 6308 1 . THR 96 96 6308 1 . ALA 97 97 6308 1 . ASP 98 98 6308 1 . GLY 99 99 6308 1 . ILE 100 100 6308 1 . VAL 101 101 6308 1 . SER 102 102 6308 1 . HIS 103 103 6308 1 . LEU 104 104 6308 1 . LYS 105 105 6308 1 . LYS 106 106 6308 1 . GLN 107 107 6308 1 . ALA 108 108 6308 1 . GLY 109 109 6308 1 . PRO 110 110 6308 1 . ALA 111 111 6308 1 . SER 112 112 6308 1 . VAL 113 113 6308 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 6308 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ERp57 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 6308 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 6308 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ERp57 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . plasmid . . pET21(+) . . . 6308 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6308 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ERp57 '[U-13C; U-15N]' . . 1 $ERp57 . . . 0.2 1.5 mM . . . . 6308 1 stop_ save_ ####################### # Sample conditions # ####################### save_Cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Cond_1 _Sample_condition_list.Entry_ID 6308 _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 6.3 0.1 pH 6308 1 temperature 298 0.5 K 6308 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6308 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version 6.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra processing' 6308 1 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 6308 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 6308 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6308 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6308 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6308 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 6308 1 2 NMR_spectrometer_2 Varian INOVA . 800 . . . 6308 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 6308 _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 '15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6308 1 2 '13C CT-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6308 1 3 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6308 1 4 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6308 1 5 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6308 1 6 HCCH-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6308 1 7 CBCACONH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6308 1 8 '1H-15N NOESY HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6308 1 9 CC(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6308 1 10 HCC(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6308 1 11 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6308 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6308 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . 6308 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 6308 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 6308 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_Set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Set_1 _Assigned_chem_shift_list.Entry_ID 6308 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '15N HSQC' 1 $sample_1 . 6308 1 2 '13C CT-HSQC' 1 $sample_1 . 6308 1 3 HNCA 1 $sample_1 . 6308 1 4 HNCACB 1 $sample_1 . 6308 1 5 HCCH-TOCSY 1 $sample_1 . 6308 1 6 HCCH-COSY 1 $sample_1 . 6308 1 7 CBCACONH 1 $sample_1 . 6308 1 8 '1H-15N NOESY HSQC' 1 $sample_1 . 6308 1 9 CC(CO)NH 1 $sample_1 . 6308 1 10 HCC(CO)NH 1 $sample_1 . 6308 1 11 HNCO 1 $sample_1 . 6308 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER H H 1 8.113 0.005 . . . . . . . . . . . 6308 1 2 . 1 1 1 1 SER N N 15 116.226 0.008 . . . . . . . . . . . 6308 1 3 . 1 1 1 1 SER CA C 13 58.218 0.121 . . . . . . . . . . . 6308 1 4 . 1 1 1 1 SER HA H 1 4.278 0.017 . . . . . . . . . . . 6308 1 5 . 1 1 1 1 SER CB C 13 64.069 0.004 . . . . . . . . . . . 6308 1 6 . 1 1 1 1 SER HB2 H 1 3.869 0.003 . . . . . . . . . . . 6308 1 7 . 1 1 1 1 SER HB3 H 1 3.513 0.000 . . . . . . . . . . . 6308 1 8 . 1 1 2 2 ASP H H 1 9.078 0.003 . . . . . . . . . . . 6308 1 9 . 1 1 2 2 ASP N N 15 125.260 0.024 . . . . . . . . . . . 6308 1 10 . 1 1 2 2 ASP CA C 13 55.507 0.041 . . . . . . . . . . . 6308 1 11 . 1 1 2 2 ASP HA H 1 4.773 0.009 . . . . . . . . . . . 6308 1 12 . 1 1 2 2 ASP CB C 13 41.886 0.020 . . . . . . . . . . . 6308 1 13 . 1 1 2 2 ASP HB2 H 1 2.562 0.001 . . . . . . . . . . . 6308 1 14 . 1 1 2 2 ASP HB3 H 1 2.102 0.006 . . . . . . . . . . . 6308 1 15 . 1 1 3 3 VAL H H 1 8.608 0.003 . . . . . . . . . . . 6308 1 16 . 1 1 3 3 VAL N N 15 123.482 0.008 . . . . . . . . . . . 6308 1 17 . 1 1 3 3 VAL CA C 13 62.320 0.029 . . . . . . . . . . . 6308 1 18 . 1 1 3 3 VAL HA H 1 3.781 0.006 . . . . . . . . . . . 6308 1 19 . 1 1 3 3 VAL CB C 13 32.057 0.034 . . . . . . . . . . . 6308 1 20 . 1 1 3 3 VAL HB H 1 1.938 0.002 . . . . . . . . . . . 6308 1 21 . 1 1 3 3 VAL CG1 C 13 21.930 0.061 . . . . . . . . . . . 6308 1 22 . 1 1 3 3 VAL HG11 H 1 0.707 0.006 . . . . . . . . . . . 6308 1 23 . 1 1 3 3 VAL HG12 H 1 0.707 0.006 . . . . . . . . . . . 6308 1 24 . 1 1 3 3 VAL HG13 H 1 0.707 0.006 . . . . . . . . . . . 6308 1 25 . 1 1 3 3 VAL CG2 C 13 23.339 0.012 . . . . . . . . . . . 6308 1 26 . 1 1 3 3 VAL HG21 H 1 0.638 0.003 . . . . . . . . . . . 6308 1 27 . 1 1 3 3 VAL HG22 H 1 0.638 0.003 . . . . . . . . . . . 6308 1 28 . 1 1 3 3 VAL HG23 H 1 0.638 0.003 . . . . . . . . . . . 6308 1 29 . 1 1 4 4 LEU H H 1 9.085 0.002 . . . . . . . . . . . 6308 1 30 . 1 1 4 4 LEU N N 15 130.918 0.012 . . . . . . . . . . . 6308 1 31 . 1 1 4 4 LEU CA C 13 55.043 0.037 . . . . . . . . . . . 6308 1 32 . 1 1 4 4 LEU HA H 1 4.223 0.002 . . . . . . . . . . . 6308 1 33 . 1 1 4 4 LEU CB C 13 43.078 0.083 . . . . . . . . . . . 6308 1 34 . 1 1 4 4 LEU HB2 H 1 1.510 0.004 . . . . . . . . . . . 6308 1 35 . 1 1 4 4 LEU HB3 H 1 1.253 0.005 . . . . . . . . . . . 6308 1 36 . 1 1 4 4 LEU CG C 13 27.311 0.051 . . . . . . . . . . . 6308 1 37 . 1 1 4 4 LEU CD1 C 13 25.084 0.021 . . . . . . . . . . . 6308 1 38 . 1 1 4 4 LEU HD11 H 1 0.766 0.008 . . . . . . . . . . . 6308 1 39 . 1 1 4 4 LEU HD12 H 1 0.766 0.008 . . . . . . . . . . . 6308 1 40 . 1 1 4 4 LEU HD13 H 1 0.766 0.008 . . . . . . . . . . . 6308 1 41 . 1 1 4 4 LEU CD2 C 13 24.185 0.008 . . . . . . . . . . . 6308 1 42 . 1 1 4 4 LEU HD21 H 1 0.688 0.003 . . . . . . . . . . . 6308 1 43 . 1 1 4 4 LEU HD22 H 1 0.688 0.003 . . . . . . . . . . . 6308 1 44 . 1 1 4 4 LEU HD23 H 1 0.688 0.003 . . . . . . . . . . . 6308 1 45 . 1 1 4 4 LEU HG H 1 1.564 0.004 . . . . . . . . . . . 6308 1 46 . 1 1 5 5 GLU H H 1 8.635 0.004 . . . . . . . . . . . 6308 1 47 . 1 1 5 5 GLU N N 15 125.342 0.023 . . . . . . . . . . . 6308 1 48 . 1 1 5 5 GLU CA C 13 55.939 0.050 . . . . . . . . . . . 6308 1 49 . 1 1 5 5 GLU HA H 1 4.635 0.003 . . . . . . . . . . . 6308 1 50 . 1 1 5 5 GLU CB C 13 30.374 0.027 . . . . . . . . . . . 6308 1 51 . 1 1 5 5 GLU HB2 H 1 1.964 0.007 . . . . . . . . . . . 6308 1 52 . 1 1 5 5 GLU HB3 H 1 1.806 0.004 . . . . . . . . . . . 6308 1 53 . 1 1 5 5 GLU CG C 13 36.917 0.004 . . . . . . . . . . . 6308 1 54 . 1 1 5 5 GLU HG2 H 1 2.151 0.001 . . . . . . . . . . . 6308 1 55 . 1 1 5 5 GLU HG3 H 1 1.975 0.000 . . . . . . . . . . . 6308 1 56 . 1 1 6 6 LEU H H 1 8.526 0.004 . . . . . . . . . . . 6308 1 57 . 1 1 6 6 LEU N N 15 127.078 0.014 . . . . . . . . . . . 6308 1 58 . 1 1 6 6 LEU CA C 13 53.103 0.031 . . . . . . . . . . . 6308 1 59 . 1 1 6 6 LEU HA H 1 5.151 0.002 . . . . . . . . . . . 6308 1 60 . 1 1 6 6 LEU CB C 13 44.369 0.051 . . . . . . . . . . . 6308 1 61 . 1 1 6 6 LEU HB2 H 1 1.614 0.002 . . . . . . . . . . . 6308 1 62 . 1 1 6 6 LEU HB3 H 1 1.393 0.005 . . . . . . . . . . . 6308 1 63 . 1 1 6 6 LEU CG C 13 27.686 0.013 . . . . . . . . . . . 6308 1 64 . 1 1 6 6 LEU CD1 C 13 23.763 0.000 . . . . . . . . . . . 6308 1 65 . 1 1 6 6 LEU HD11 H 1 0.437 0.004 . . . . . . . . . . . 6308 1 66 . 1 1 6 6 LEU HD12 H 1 0.437 0.004 . . . . . . . . . . . 6308 1 67 . 1 1 6 6 LEU HD13 H 1 0.437 0.004 . . . . . . . . . . . 6308 1 68 . 1 1 6 6 LEU CD2 C 13 26.539 0.052 . . . . . . . . . . . 6308 1 69 . 1 1 6 6 LEU HD21 H 1 0.221 0.002 . . . . . . . . . . . 6308 1 70 . 1 1 6 6 LEU HD22 H 1 0.221 0.002 . . . . . . . . . . . 6308 1 71 . 1 1 6 6 LEU HD23 H 1 0.221 0.002 . . . . . . . . . . . 6308 1 72 . 1 1 6 6 LEU HG H 1 1.341 0.007 . . . . . . . . . . . 6308 1 73 . 1 1 7 7 THR H H 1 8.866 0.005 . . . . . . . . . . . 6308 1 74 . 1 1 7 7 THR N N 15 110.157 0.008 . . . . . . . . . . . 6308 1 75 . 1 1 7 7 THR CA C 13 58.618 0.039 . . . . . . . . . . . 6308 1 76 . 1 1 7 7 THR HA H 1 4.625 0.002 . . . . . . . . . . . 6308 1 77 . 1 1 7 7 THR CB C 13 73.670 0.071 . . . . . . . . . . . 6308 1 78 . 1 1 7 7 THR HB H 1 4.644 0.000 . . . . . . . . . . . 6308 1 79 . 1 1 7 7 THR CG2 C 13 21.714 0.075 . . . . . . . . . . . 6308 1 80 . 1 1 7 7 THR HG21 H 1 1.085 0.002 . . . . . . . . . . . 6308 1 81 . 1 1 7 7 THR HG22 H 1 1.085 0.002 . . . . . . . . . . . 6308 1 82 . 1 1 7 7 THR HG23 H 1 1.085 0.002 . . . . . . . . . . . 6308 1 83 . 1 1 8 8 ASP H H 1 8.841 0.001 . . . . . . . . . . . 6308 1 84 . 1 1 8 8 ASP N N 15 118.984 0.012 . . . . . . . . . . . 6308 1 85 . 1 1 8 8 ASP CA C 13 57.269 0.034 . . . . . . . . . . . 6308 1 86 . 1 1 8 8 ASP HA H 1 4.321 0.011 . . . . . . . . . . . 6308 1 87 . 1 1 8 8 ASP CB C 13 41.150 0.019 . . . . . . . . . . . 6308 1 88 . 1 1 8 8 ASP HB2 H 1 2.784 0.017 . . . . . . . . . . . 6308 1 89 . 1 1 8 8 ASP HB3 H 1 2.719 0.003 . . . . . . . . . . . 6308 1 90 . 1 1 9 9 ASP H H 1 7.919 0.002 . . . . . . . . . . . 6308 1 91 . 1 1 9 9 ASP N N 15 115.512 0.038 . . . . . . . . . . . 6308 1 92 . 1 1 9 9 ASP CA C 13 56.385 0.044 . . . . . . . . . . . 6308 1 93 . 1 1 9 9 ASP HA H 1 4.547 0.003 . . . . . . . . . . . 6308 1 94 . 1 1 9 9 ASP CB C 13 41.974 0.057 . . . . . . . . . . . 6308 1 95 . 1 1 9 9 ASP HB2 H 1 2.544 0.007 . . . . . . . . . . . 6308 1 96 . 1 1 9 9 ASP HB3 H 1 2.440 0.009 . . . . . . . . . . . 6308 1 97 . 1 1 10 10 ASN H H 1 7.538 0.001 . . . . . . . . . . . 6308 1 98 . 1 1 10 10 ASN N N 15 115.597 0.012 . . . . . . . . . . . 6308 1 99 . 1 1 10 10 ASN CA C 13 52.492 0.050 . . . . . . . . . . . 6308 1 100 . 1 1 10 10 ASN HA H 1 4.891 0.004 . . . . . . . . . . . 6308 1 101 . 1 1 10 10 ASN CB C 13 40.049 0.035 . . . . . . . . . . . 6308 1 102 . 1 1 10 10 ASN HB2 H 1 3.085 0.004 . . . . . . . . . . . 6308 1 103 . 1 1 10 10 ASN HB3 H 1 2.551 0.001 . . . . . . . . . . . 6308 1 104 . 1 1 10 10 ASN ND2 N 15 106.917 0.001 . . . . . . . . . . . 6308 1 105 . 1 1 10 10 ASN HD21 H 1 7.323 0.000 . . . . . . . . . . . 6308 1 106 . 1 1 10 10 ASN HD22 H 1 6.404 0.000 . . . . . . . . . . . 6308 1 107 . 1 1 11 11 PHE H H 1 8.509 0.005 . . . . . . . . . . . 6308 1 108 . 1 1 11 11 PHE N N 15 123.122 0.022 . . . . . . . . . . . 6308 1 109 . 1 1 11 11 PHE CA C 13 64.412 0.051 . . . . . . . . . . . 6308 1 110 . 1 1 11 11 PHE HA H 1 3.604 0.002 . . . . . . . . . . . 6308 1 111 . 1 1 11 11 PHE CB C 13 39.812 0.026 . . . . . . . . . . . 6308 1 112 . 1 1 11 11 PHE HB2 H 1 3.251 0.000 . . . . . . . . . . . 6308 1 113 . 1 1 11 11 PHE HB3 H 1 3.025 0.000 . . . . . . . . . . . 6308 1 114 . 1 1 11 11 PHE CD1 C 13 56.594 0.000 . . . . . . . . . . . 6308 1 115 . 1 1 11 11 PHE HD1 H 1 6.792 0.002 . . . . . . . . . . . 6308 1 116 . 1 1 11 11 PHE CE1 C 13 56.576 0.007 . . . . . . . . . . . 6308 1 117 . 1 1 11 11 PHE HE1 H 1 6.646 0.007 . . . . . . . . . . . 6308 1 118 . 1 1 11 11 PHE HZ H 1 6.825 0.000 . . . . . . . . . . . 6308 1 119 . 1 1 12 12 GLU H H 1 8.557 0.003 . . . . . . . . . . . 6308 1 120 . 1 1 12 12 GLU N N 15 114.781 0.017 . . . . . . . . . . . 6308 1 121 . 1 1 12 12 GLU CA C 13 59.328 0.028 . . . . . . . . . . . 6308 1 122 . 1 1 12 12 GLU HA H 1 3.862 0.002 . . . . . . . . . . . 6308 1 123 . 1 1 12 12 GLU CB C 13 29.301 0.019 . . . . . . . . . . . 6308 1 124 . 1 1 12 12 GLU HB2 H 1 2.018 0.011 . . . . . . . . . . . 6308 1 125 . 1 1 12 12 GLU HB3 H 1 1.993 0.000 . . . . . . . . . . . 6308 1 126 . 1 1 12 12 GLU CG C 13 37.069 0.000 . . . . . . . . . . . 6308 1 127 . 1 1 12 12 GLU HG2 H 1 2.395 0.003 . . . . . . . . . . . 6308 1 128 . 1 1 13 13 SER H H 1 7.895 0.003 . . . . . . . . . . . 6308 1 129 . 1 1 13 13 SER N N 15 112.931 0.024 . . . . . . . . . . . 6308 1 130 . 1 1 13 13 SER CA C 13 60.387 0.076 . . . . . . . . . . . 6308 1 131 . 1 1 13 13 SER HA H 1 4.168 0.001 . . . . . . . . . . . 6308 1 132 . 1 1 13 13 SER CB C 13 63.277 0.056 . . . . . . . . . . . 6308 1 133 . 1 1 13 13 SER HB2 H 1 3.827 0.027 . . . . . . . . . . . 6308 1 134 . 1 1 13 13 SER HB3 H 1 3.797 0.000 . . . . . . . . . . . 6308 1 135 . 1 1 13 13 SER HG H 1 4.679 0.000 . . . . . . . . . . . 6308 1 136 . 1 1 14 14 ARG H H 1 7.833 0.002 . . . . . . . . . . . 6308 1 137 . 1 1 14 14 ARG N N 15 119.467 0.028 . . . . . . . . . . . 6308 1 138 . 1 1 14 14 ARG CA C 13 56.863 0.034 . . . . . . . . . . . 6308 1 139 . 1 1 14 14 ARG HA H 1 4.162 0.000 . . . . . . . . . . . 6308 1 140 . 1 1 14 14 ARG CB C 13 30.657 0.047 . . . . . . . . . . . 6308 1 141 . 1 1 14 14 ARG HB2 H 1 1.509 0.004 . . . . . . . . . . . 6308 1 142 . 1 1 14 14 ARG HB3 H 1 1.419 0.000 . . . . . . . . . . . 6308 1 143 . 1 1 14 14 ARG CG C 13 26.536 0.049 . . . . . . . . . . . 6308 1 144 . 1 1 14 14 ARG HG2 H 1 1.544 0.000 . . . . . . . . . . . 6308 1 145 . 1 1 14 14 ARG HG3 H 1 1.431 0.000 . . . . . . . . . . . 6308 1 146 . 1 1 14 14 ARG CD C 13 42.331 0.047 . . . . . . . . . . . 6308 1 147 . 1 1 14 14 ARG HD2 H 1 3.009 0.005 . . . . . . . . . . . 6308 1 148 . 1 1 14 14 ARG NE N 15 119.929 0.000 . . . . . . . . . . . 6308 1 149 . 1 1 14 14 ARG HE H 1 7.379 0.000 . . . . . . . . . . . 6308 1 150 . 1 1 15 15 ILE H H 1 7.783 0.003 . . . . . . . . . . . 6308 1 151 . 1 1 15 15 ILE N N 15 116.303 0.035 . . . . . . . . . . . 6308 1 152 . 1 1 15 15 ILE CA C 13 61.454 0.040 . . . . . . . . . . . 6308 1 153 . 1 1 15 15 ILE HA H 1 3.697 0.001 . . . . . . . . . . . 6308 1 154 . 1 1 15 15 ILE CB C 13 37.846 0.035 . . . . . . . . . . . 6308 1 155 . 1 1 15 15 ILE HB H 1 1.014 0.004 . . . . . . . . . . . 6308 1 156 . 1 1 15 15 ILE CG2 C 13 18.397 0.003 . . . . . . . . . . . 6308 1 157 . 1 1 15 15 ILE CG1 C 13 27.516 0.025 . . . . . . . . . . . 6308 1 158 . 1 1 15 15 ILE HG12 H 1 0.750 0.002 . . . . . . . . . . . 6308 1 159 . 1 1 15 15 ILE HG13 H 1 0.593 0.004 . . . . . . . . . . . 6308 1 160 . 1 1 15 15 ILE CD1 C 13 14.504 0.009 . . . . . . . . . . . 6308 1 161 . 1 1 15 15 ILE HD11 H 1 -0.053 0.002 . . . . . . . . . . . 6308 1 162 . 1 1 15 15 ILE HD12 H 1 -0.053 0.002 . . . . . . . . . . . 6308 1 163 . 1 1 15 15 ILE HD13 H 1 -0.053 0.002 . . . . . . . . . . . 6308 1 164 . 1 1 15 15 ILE HG21 H 1 0.227 0.003 . . . . . . . . . . . 6308 1 165 . 1 1 15 15 ILE HG22 H 1 0.227 0.003 . . . . . . . . . . . 6308 1 166 . 1 1 15 15 ILE HG23 H 1 0.227 0.003 . . . . . . . . . . . 6308 1 167 . 1 1 16 16 SER H H 1 7.003 0.002 . . . . . . . . . . . 6308 1 168 . 1 1 16 16 SER N N 15 112.323 0.019 . . . . . . . . . . . 6308 1 169 . 1 1 16 16 SER CA C 13 58.334 0.009 . . . . . . . . . . . 6308 1 170 . 1 1 16 16 SER HA H 1 4.261 0.000 . . . . . . . . . . . 6308 1 171 . 1 1 16 16 SER CB C 13 63.760 0.067 . . . . . . . . . . . 6308 1 172 . 1 1 16 16 SER HB2 H 1 3.856 0.000 . . . . . . . . . . . 6308 1 173 . 1 1 16 16 SER HB3 H 1 3.760 0.009 . . . . . . . . . . . 6308 1 174 . 1 1 17 17 ASP H H 1 7.510 0.003 . . . . . . . . . . . 6308 1 175 . 1 1 17 17 ASP N N 15 124.615 0.011 . . . . . . . . . . . 6308 1 176 . 1 1 17 17 ASP CA C 13 53.570 0.034 . . . . . . . . . . . 6308 1 177 . 1 1 17 17 ASP HA H 1 4.733 0.004 . . . . . . . . . . . 6308 1 178 . 1 1 17 17 ASP CB C 13 39.885 0.043 . . . . . . . . . . . 6308 1 179 . 1 1 17 17 ASP HB2 H 1 2.756 0.006 . . . . . . . . . . . 6308 1 180 . 1 1 17 17 ASP HB3 H 1 2.531 0.004 . . . . . . . . . . . 6308 1 181 . 1 1 18 18 THR H H 1 7.853 0.002 . . . . . . . . . . . 6308 1 182 . 1 1 18 18 THR N N 15 111.639 0.015 . . . . . . . . . . . 6308 1 183 . 1 1 18 18 THR CA C 13 61.722 0.056 . . . . . . . . . . . 6308 1 184 . 1 1 18 18 THR HA H 1 4.108 0.015 . . . . . . . . . . . 6308 1 185 . 1 1 18 18 THR CB C 13 70.073 0.033 . . . . . . . . . . . 6308 1 186 . 1 1 18 18 THR HB H 1 4.228 0.033 . . . . . . . . . . . 6308 1 187 . 1 1 18 18 THR CG2 C 13 22.178 0.012 . . . . . . . . . . . 6308 1 188 . 1 1 18 18 THR HG21 H 1 0.913 0.004 . . . . . . . . . . . 6308 1 189 . 1 1 18 18 THR HG22 H 1 0.913 0.004 . . . . . . . . . . . 6308 1 190 . 1 1 18 18 THR HG23 H 1 0.913 0.004 . . . . . . . . . . . 6308 1 191 . 1 1 19 19 GLY H H 1 8.261 0.002 . . . . . . . . . . . 6308 1 192 . 1 1 19 19 GLY N N 15 109.291 0.025 . . . . . . . . . . . 6308 1 193 . 1 1 19 19 GLY CA C 13 45.183 0.003 . . . . . . . . . . . 6308 1 194 . 1 1 19 19 GLY HA2 H 1 4.095 0.000 . . . . . . . . . . . 6308 1 195 . 1 1 19 19 GLY HA3 H 1 3.862 0.000 . . . . . . . . . . . 6308 1 196 . 1 1 20 20 SER H H 1 8.539 0.004 . . . . . . . . . . . 6308 1 197 . 1 1 20 20 SER N N 15 117.581 0.024 . . . . . . . . . . . 6308 1 198 . 1 1 20 20 SER CA C 13 60.438 0.011 . . . . . . . . . . . 6308 1 199 . 1 1 20 20 SER HA H 1 4.665 0.018 . . . . . . . . . . . 6308 1 200 . 1 1 20 20 SER CB C 13 63.178 0.015 . . . . . . . . . . . 6308 1 201 . 1 1 20 20 SER HB2 H 1 4.166 0.000 . . . . . . . . . . . 6308 1 202 . 1 1 20 20 SER HB3 H 1 3.857 0.000 . . . . . . . . . . . 6308 1 203 . 1 1 21 21 ALA H H 1 8.420 0.002 . . . . . . . . . . . 6308 1 204 . 1 1 21 21 ALA N N 15 122.633 0.016 . . . . . . . . . . . 6308 1 205 . 1 1 21 21 ALA CA C 13 53.468 0.026 . . . . . . . . . . . 6308 1 206 . 1 1 21 21 ALA HA H 1 4.324 0.005 . . . . . . . . . . . 6308 1 207 . 1 1 21 21 ALA CB C 13 19.741 0.019 . . . . . . . . . . . 6308 1 208 . 1 1 21 21 ALA HB1 H 1 1.501 0.005 . . . . . . . . . . . 6308 1 209 . 1 1 21 21 ALA HB2 H 1 1.501 0.005 . . . . . . . . . . . 6308 1 210 . 1 1 21 21 ALA HB3 H 1 1.501 0.005 . . . . . . . . . . . 6308 1 211 . 1 1 22 22 GLY H H 1 7.857 0.002 . . . . . . . . . . . 6308 1 212 . 1 1 22 22 GLY N N 15 104.943 0.009 . . . . . . . . . . . 6308 1 213 . 1 1 22 22 GLY CA C 13 46.127 0.095 . . . . . . . . . . . 6308 1 214 . 1 1 22 22 GLY HA2 H 1 4.071 0.001 . . . . . . . . . . . 6308 1 215 . 1 1 22 22 GLY HA3 H 1 3.907 0.003 . . . . . . . . . . . 6308 1 216 . 1 1 23 23 LEU H H 1 7.316 0.001 . . . . . . . . . . . 6308 1 217 . 1 1 23 23 LEU N N 15 118.489 0.023 . . . . . . . . . . . 6308 1 218 . 1 1 23 23 LEU CA C 13 54.065 0.037 . . . . . . . . . . . 6308 1 219 . 1 1 23 23 LEU HA H 1 5.401 0.003 . . . . . . . . . . . 6308 1 220 . 1 1 23 23 LEU CB C 13 46.532 0.020 . . . . . . . . . . . 6308 1 221 . 1 1 23 23 LEU HB2 H 1 1.575 0.002 . . . . . . . . . . . 6308 1 222 . 1 1 23 23 LEU HB3 H 1 1.324 0.008 . . . . . . . . . . . 6308 1 223 . 1 1 23 23 LEU CG C 13 26.991 0.000 . . . . . . . . . . . 6308 1 224 . 1 1 23 23 LEU CD1 C 13 26.009 0.018 . . . . . . . . . . . 6308 1 225 . 1 1 23 23 LEU HD11 H 1 0.712 0.006 . . . . . . . . . . . 6308 1 226 . 1 1 23 23 LEU HD12 H 1 0.712 0.006 . . . . . . . . . . . 6308 1 227 . 1 1 23 23 LEU HD13 H 1 0.712 0.006 . . . . . . . . . . . 6308 1 228 . 1 1 23 23 LEU CD2 C 13 24.636 0.012 . . . . . . . . . . . 6308 1 229 . 1 1 23 23 LEU HD21 H 1 0.736 0.004 . . . . . . . . . . . 6308 1 230 . 1 1 23 23 LEU HD22 H 1 0.736 0.004 . . . . . . . . . . . 6308 1 231 . 1 1 23 23 LEU HD23 H 1 0.736 0.004 . . . . . . . . . . . 6308 1 232 . 1 1 23 23 LEU HG H 1 1.517 0.004 . . . . . . . . . . . 6308 1 233 . 1 1 24 24 MET H H 1 8.737 0.003 . . . . . . . . . . . 6308 1 234 . 1 1 24 24 MET N N 15 119.652 0.025 . . . . . . . . . . . 6308 1 235 . 1 1 24 24 MET CA C 13 55.737 0.065 . . . . . . . . . . . 6308 1 236 . 1 1 24 24 MET HA H 1 4.600 0.010 . . . . . . . . . . . 6308 1 237 . 1 1 24 24 MET CB C 13 37.682 0.053 . . . . . . . . . . . 6308 1 238 . 1 1 24 24 MET HB2 H 1 1.818 0.011 . . . . . . . . . . . 6308 1 239 . 1 1 24 24 MET HB3 H 1 1.542 0.006 . . . . . . . . . . . 6308 1 240 . 1 1 24 24 MET CG C 13 30.471 0.075 . . . . . . . . . . . 6308 1 241 . 1 1 24 24 MET HG2 H 1 2.242 0.010 . . . . . . . . . . . 6308 1 242 . 1 1 24 24 MET CE C 13 16.948 0.000 . . . . . . . . . . . 6308 1 243 . 1 1 24 24 MET HE1 H 1 1.983 0.000 . . . . . . . . . . . 6308 1 244 . 1 1 24 24 MET HE2 H 1 1.983 0.000 . . . . . . . . . . . 6308 1 245 . 1 1 24 24 MET HE3 H 1 1.983 0.000 . . . . . . . . . . . 6308 1 246 . 1 1 25 25 LEU H H 1 7.879 0.003 . . . . . . . . . . . 6308 1 247 . 1 1 25 25 LEU N N 15 127.666 0.013 . . . . . . . . . . . 6308 1 248 . 1 1 25 25 LEU CA C 13 53.839 0.035 . . . . . . . . . . . 6308 1 249 . 1 1 25 25 LEU HA H 1 5.037 0.003 . . . . . . . . . . . 6308 1 250 . 1 1 25 25 LEU CB C 13 44.268 0.057 . . . . . . . . . . . 6308 1 251 . 1 1 25 25 LEU HB2 H 1 1.845 0.013 . . . . . . . . . . . 6308 1 252 . 1 1 25 25 LEU HB3 H 1 0.914 0.009 . . . . . . . . . . . 6308 1 253 . 1 1 25 25 LEU CG C 13 26.382 0.022 . . . . . . . . . . . 6308 1 254 . 1 1 25 25 LEU CD1 C 13 26.675 0.036 . . . . . . . . . . . 6308 1 255 . 1 1 25 25 LEU HD11 H 1 0.727 0.006 . . . . . . . . . . . 6308 1 256 . 1 1 25 25 LEU HD12 H 1 0.727 0.006 . . . . . . . . . . . 6308 1 257 . 1 1 25 25 LEU HD13 H 1 0.727 0.006 . . . . . . . . . . . 6308 1 258 . 1 1 25 25 LEU CD2 C 13 27.507 0.038 . . . . . . . . . . . 6308 1 259 . 1 1 25 25 LEU HD21 H 1 0.542 0.004 . . . . . . . . . . . 6308 1 260 . 1 1 25 25 LEU HD22 H 1 0.542 0.004 . . . . . . . . . . . 6308 1 261 . 1 1 25 25 LEU HD23 H 1 0.542 0.004 . . . . . . . . . . . 6308 1 262 . 1 1 25 25 LEU HG H 1 1.853 0.002 . . . . . . . . . . . 6308 1 263 . 1 1 26 26 VAL H H 1 9.190 0.001 . . . . . . . . . . . 6308 1 264 . 1 1 26 26 VAL N N 15 125.184 0.016 . . . . . . . . . . . 6308 1 265 . 1 1 26 26 VAL CA C 13 61.233 0.039 . . . . . . . . . . . 6308 1 266 . 1 1 26 26 VAL HA H 1 4.174 0.002 . . . . . . . . . . . 6308 1 267 . 1 1 26 26 VAL CB C 13 34.791 0.011 . . . . . . . . . . . 6308 1 268 . 1 1 26 26 VAL HB H 1 1.784 0.006 . . . . . . . . . . . 6308 1 269 . 1 1 26 26 VAL CG1 C 13 22.220 0.009 . . . . . . . . . . . 6308 1 270 . 1 1 26 26 VAL HG11 H 1 -0.129 0.002 . . . . . . . . . . . 6308 1 271 . 1 1 26 26 VAL HG12 H 1 -0.129 0.002 . . . . . . . . . . . 6308 1 272 . 1 1 26 26 VAL HG13 H 1 -0.129 0.002 . . . . . . . . . . . 6308 1 273 . 1 1 26 26 VAL CG2 C 13 22.062 0.002 . . . . . . . . . . . 6308 1 274 . 1 1 26 26 VAL HG21 H 1 0.367 0.001 . . . . . . . . . . . 6308 1 275 . 1 1 26 26 VAL HG22 H 1 0.367 0.001 . . . . . . . . . . . 6308 1 276 . 1 1 26 26 VAL HG23 H 1 0.367 0.001 . . . . . . . . . . . 6308 1 277 . 1 1 27 27 GLU H H 1 8.241 0.003 . . . . . . . . . . . 6308 1 278 . 1 1 27 27 GLU N N 15 126.586 0.025 . . . . . . . . . . . 6308 1 279 . 1 1 27 27 GLU CA C 13 53.832 0.045 . . . . . . . . . . . 6308 1 280 . 1 1 27 27 GLU HA H 1 4.821 0.004 . . . . . . . . . . . 6308 1 281 . 1 1 27 27 GLU CB C 13 29.051 0.022 . . . . . . . . . . . 6308 1 282 . 1 1 27 27 GLU HB2 H 1 1.742 0.003 . . . . . . . . . . . 6308 1 283 . 1 1 27 27 GLU HB3 H 1 1.114 0.006 . . . . . . . . . . . 6308 1 284 . 1 1 27 27 GLU CG C 13 32.303 0.000 . . . . . . . . . . . 6308 1 285 . 1 1 27 27 GLU HG2 H 1 1.705 0.000 . . . . . . . . . . . 6308 1 286 . 1 1 27 27 GLU HG3 H 1 1.663 0.000 . . . . . . . . . . . 6308 1 287 . 1 1 28 28 PHE H H 1 9.792 0.004 . . . . . . . . . . . 6308 1 288 . 1 1 28 28 PHE N N 15 129.657 0.019 . . . . . . . . . . . 6308 1 289 . 1 1 28 28 PHE CA C 13 57.304 0.034 . . . . . . . . . . . 6308 1 290 . 1 1 28 28 PHE HA H 1 5.330 0.003 . . . . . . . . . . . 6308 1 291 . 1 1 28 28 PHE CB C 13 40.441 0.044 . . . . . . . . . . . 6308 1 292 . 1 1 28 28 PHE HB2 H 1 3.370 0.003 . . . . . . . . . . . 6308 1 293 . 1 1 28 28 PHE HB3 H 1 3.186 0.005 . . . . . . . . . . . 6308 1 294 . 1 1 28 28 PHE CD1 C 13 58.233 0.000 . . . . . . . . . . . 6308 1 295 . 1 1 28 28 PHE HD1 H 1 7.400 0.003 . . . . . . . . . . . 6308 1 296 . 1 1 28 28 PHE CE1 C 13 54.588 0.000 . . . . . . . . . . . 6308 1 297 . 1 1 28 28 PHE HE1 H 1 6.915 0.003 . . . . . . . . . . . 6308 1 298 . 1 1 29 29 PHE H H 1 8.977 0.003 . . . . . . . . . . . 6308 1 299 . 1 1 29 29 PHE N N 15 122.311 0.020 . . . . . . . . . . . 6308 1 300 . 1 1 29 29 PHE CA C 13 55.429 0.026 . . . . . . . . . . . 6308 1 301 . 1 1 29 29 PHE HA H 1 4.959 0.005 . . . . . . . . . . . 6308 1 302 . 1 1 29 29 PHE CB C 13 43.248 0.013 . . . . . . . . . . . 6308 1 303 . 1 1 29 29 PHE HB2 H 1 2.770 0.002 . . . . . . . . . . . 6308 1 304 . 1 1 29 29 PHE HB3 H 1 2.583 0.001 . . . . . . . . . . . 6308 1 305 . 1 1 29 29 PHE CD1 C 13 55.439 0.009 . . . . . . . . . . . 6308 1 306 . 1 1 29 29 PHE HD1 H 1 6.612 0.000 . . . . . . . . . . . 6308 1 307 . 1 1 29 29 PHE HE1 H 1 6.772 0.000 . . . . . . . . . . . 6308 1 308 . 1 1 30 30 ALA H H 1 6.052 0.005 . . . . . . . . . . . 6308 1 309 . 1 1 30 30 ALA N N 15 118.132 0.020 . . . . . . . . . . . 6308 1 310 . 1 1 30 30 ALA CA C 13 49.021 0.053 . . . . . . . . . . . 6308 1 311 . 1 1 30 30 ALA HA H 1 3.983 0.002 . . . . . . . . . . . 6308 1 312 . 1 1 30 30 ALA CB C 13 20.533 0.002 . . . . . . . . . . . 6308 1 313 . 1 1 30 30 ALA HB1 H 1 -0.314 0.001 . . . . . . . . . . . 6308 1 314 . 1 1 30 30 ALA HB2 H 1 -0.314 0.001 . . . . . . . . . . . 6308 1 315 . 1 1 30 30 ALA HB3 H 1 -0.314 0.001 . . . . . . . . . . . 6308 1 316 . 1 1 31 31 PRO CA C 13 65.127 0.022 . . . . . . . . . . . 6308 1 317 . 1 1 31 31 PRO HA H 1 4.238 0.005 . . . . . . . . . . . 6308 1 318 . 1 1 31 31 PRO HB2 H 1 2.305 0.000 . . . . . . . . . . . 6308 1 319 . 1 1 31 31 PRO HB3 H 1 1.840 0.000 . . . . . . . . . . . 6308 1 320 . 1 1 31 31 PRO HG2 H 1 1.982 0.001 . . . . . . . . . . . 6308 1 321 . 1 1 31 31 PRO HG3 H 1 1.868 0.000 . . . . . . . . . . . 6308 1 322 . 1 1 31 31 PRO CD C 13 51.490 0.024 . . . . . . . . . . . 6308 1 323 . 1 1 31 31 PRO HD2 H 1 3.373 0.009 . . . . . . . . . . . 6308 1 324 . 1 1 31 31 PRO HD3 H 1 3.213 0.000 . . . . . . . . . . . 6308 1 325 . 1 1 32 32 TRP CA C 13 54.579 0.000 . . . . . . . . . . . 6308 1 326 . 1 1 32 32 TRP HA H 1 4.518 0.010 . . . . . . . . . . . 6308 1 327 . 1 1 32 32 TRP CB C 13 28.817 0.079 . . . . . . . . . . . 6308 1 328 . 1 1 32 32 TRP HB2 H 1 3.535 0.015 . . . . . . . . . . . 6308 1 329 . 1 1 32 32 TRP HB3 H 1 3.167 0.008 . . . . . . . . . . . 6308 1 330 . 1 1 32 32 TRP CD1 C 13 53.005 0.000 . . . . . . . . . . . 6308 1 331 . 1 1 32 32 TRP HD1 H 1 7.261 0.002 . . . . . . . . . . . 6308 1 332 . 1 1 32 32 TRP NE1 N 15 130.668 0.000 . . . . . . . . . . . 6308 1 333 . 1 1 32 32 TRP HE1 H 1 10.209 0.000 . . . . . . . . . . . 6308 1 334 . 1 1 32 32 TRP CZ2 C 13 39.630 0.000 . . . . . . . . . . . 6308 1 335 . 1 1 32 32 TRP HZ2 H 1 7.453 0.003 . . . . . . . . . . . 6308 1 336 . 1 1 32 32 TRP HH2 H 1 7.293 0.000 . . . . . . . . . . . 6308 1 337 . 1 1 33 33 CYS CA C 13 56.102 0.017 . . . . . . . . . . . 6308 1 338 . 1 1 33 33 CYS HA H 1 4.507 0.014 . . . . . . . . . . . 6308 1 339 . 1 1 33 33 CYS CB C 13 30.274 0.018 . . . . . . . . . . . 6308 1 340 . 1 1 33 33 CYS HB2 H 1 3.091 0.012 . . . . . . . . . . . 6308 1 341 . 1 1 33 33 CYS HB3 H 1 3.001 0.006 . . . . . . . . . . . 6308 1 342 . 1 1 34 34 GLY H H 1 8.324 0.004 . . . . . . . . . . . 6308 1 343 . 1 1 34 34 GLY N N 15 110.954 0.008 . . . . . . . . . . . 6308 1 344 . 1 1 34 34 GLY CA C 13 45.415 0.071 . . . . . . . . . . . 6308 1 345 . 1 1 34 34 GLY HA2 H 1 4.165 0.003 . . . . . . . . . . . 6308 1 346 . 1 1 34 34 GLY HA3 H 1 3.576 0.003 . . . . . . . . . . . 6308 1 347 . 1 1 35 35 HIS CA C 13 59.041 0.050 . . . . . . . . . . . 6308 1 348 . 1 1 35 35 HIS HA H 1 4.489 0.003 . . . . . . . . . . . 6308 1 349 . 1 1 35 35 HIS CB C 13 30.873 0.002 . . . . . . . . . . . 6308 1 350 . 1 1 35 35 HIS HB2 H 1 3.104 0.004 . . . . . . . . . . . 6308 1 351 . 1 1 35 35 HIS CD2 C 13 43.619 0.000 . . . . . . . . . . . 6308 1 352 . 1 1 35 35 HIS HD2 H 1 7.132 0.004 . . . . . . . . . . . 6308 1 353 . 1 1 36 36 CYS H H 1 8.694 0.005 . . . . . . . . . . . 6308 1 354 . 1 1 36 36 CYS N N 15 117.235 0.015 . . . . . . . . . . . 6308 1 355 . 1 1 36 36 CYS CA C 13 63.825 0.051 . . . . . . . . . . . 6308 1 356 . 1 1 36 36 CYS HA H 1 4.134 0.004 . . . . . . . . . . . 6308 1 357 . 1 1 36 36 CYS CB C 13 33.932 0.000 . . . . . . . . . . . 6308 1 358 . 1 1 36 36 CYS HB2 H 1 2.864 0.000 . . . . . . . . . . . 6308 1 359 . 1 1 37 37 LYS H H 1 8.028 0.005 . . . . . . . . . . . 6308 1 360 . 1 1 37 37 LYS N N 15 123.624 0.019 . . . . . . . . . . . 6308 1 361 . 1 1 37 37 LYS CA C 13 59.871 0.037 . . . . . . . . . . . 6308 1 362 . 1 1 37 37 LYS HA H 1 4.025 0.003 . . . . . . . . . . . 6308 1 363 . 1 1 37 37 LYS CB C 13 32.325 0.037 . . . . . . . . . . . 6308 1 364 . 1 1 37 37 LYS HB2 H 1 1.998 0.001 . . . . . . . . . . . 6308 1 365 . 1 1 37 37 LYS HB3 H 1 1.929 0.001 . . . . . . . . . . . 6308 1 366 . 1 1 37 37 LYS CG C 13 25.464 0.047 . . . . . . . . . . . 6308 1 367 . 1 1 37 37 LYS HG2 H 1 1.615 0.003 . . . . . . . . . . . 6308 1 368 . 1 1 37 37 LYS HG3 H 1 1.432 0.004 . . . . . . . . . . . 6308 1 369 . 1 1 37 37 LYS CD C 13 29.503 0.000 . . . . . . . . . . . 6308 1 370 . 1 1 37 37 LYS HD2 H 1 1.680 0.000 . . . . . . . . . . . 6308 1 371 . 1 1 37 37 LYS CE C 13 42.299 0.043 . . . . . . . . . . . 6308 1 372 . 1 1 37 37 LYS HZ1 H 1 2.955 0.001 . . . . . . . . . . . 6308 1 373 . 1 1 37 37 LYS HZ2 H 1 2.955 0.001 . . . . . . . . . . . 6308 1 374 . 1 1 37 37 LYS HZ3 H 1 2.955 0.001 . . . . . . . . . . . 6308 1 375 . 1 1 38 38 ARG H H 1 7.483 0.002 . . . . . . . . . . . 6308 1 376 . 1 1 38 38 ARG N N 15 117.486 0.011 . . . . . . . . . . . 6308 1 377 . 1 1 38 38 ARG CA C 13 58.671 0.016 . . . . . . . . . . . 6308 1 378 . 1 1 38 38 ARG HA H 1 4.057 0.030 . . . . . . . . . . . 6308 1 379 . 1 1 38 38 ARG CB C 13 30.424 0.038 . . . . . . . . . . . 6308 1 380 . 1 1 38 38 ARG HB2 H 1 1.873 0.002 . . . . . . . . . . . 6308 1 381 . 1 1 38 38 ARG CG C 13 27.760 0.057 . . . . . . . . . . . 6308 1 382 . 1 1 38 38 ARG HG2 H 1 1.749 0.002 . . . . . . . . . . . 6308 1 383 . 1 1 38 38 ARG HG3 H 1 1.660 0.005 . . . . . . . . . . . 6308 1 384 . 1 1 38 38 ARG CD C 13 43.398 0.049 . . . . . . . . . . . 6308 1 385 . 1 1 38 38 ARG HD2 H 1 3.185 0.002 . . . . . . . . . . . 6308 1 386 . 1 1 39 39 LEU H H 1 7.313 0.001 . . . . . . . . . . . 6308 1 387 . 1 1 39 39 LEU N N 15 117.160 0.013 . . . . . . . . . . . 6308 1 388 . 1 1 39 39 LEU CA C 13 56.009 0.029 . . . . . . . . . . . 6308 1 389 . 1 1 39 39 LEU HA H 1 4.260 0.007 . . . . . . . . . . . 6308 1 390 . 1 1 39 39 LEU CB C 13 42.540 0.059 . . . . . . . . . . . 6308 1 391 . 1 1 39 39 LEU HB2 H 1 1.684 0.005 . . . . . . . . . . . 6308 1 392 . 1 1 39 39 LEU HB3 H 1 1.594 0.003 . . . . . . . . . . . 6308 1 393 . 1 1 39 39 LEU CG C 13 27.460 0.014 . . . . . . . . . . . 6308 1 394 . 1 1 39 39 LEU CD1 C 13 23.268 0.036 . . . . . . . . . . . 6308 1 395 . 1 1 39 39 LEU HD11 H 1 0.823 0.005 . . . . . . . . . . . 6308 1 396 . 1 1 39 39 LEU HD12 H 1 0.823 0.005 . . . . . . . . . . . 6308 1 397 . 1 1 39 39 LEU HD13 H 1 0.823 0.005 . . . . . . . . . . . 6308 1 398 . 1 1 39 39 LEU CD2 C 13 26.763 0.031 . . . . . . . . . . . 6308 1 399 . 1 1 39 39 LEU HD21 H 1 0.624 0.009 . . . . . . . . . . . 6308 1 400 . 1 1 39 39 LEU HD22 H 1 0.624 0.009 . . . . . . . . . . . 6308 1 401 . 1 1 39 39 LEU HD23 H 1 0.624 0.009 . . . . . . . . . . . 6308 1 402 . 1 1 39 39 LEU HG H 1 1.435 0.002 . . . . . . . . . . . 6308 1 403 . 1 1 40 40 ALA H H 1 7.208 0.003 . . . . . . . . . . . 6308 1 404 . 1 1 40 40 ALA N N 15 120.672 0.018 . . . . . . . . . . . 6308 1 405 . 1 1 40 40 ALA CA C 13 57.409 0.045 . . . . . . . . . . . 6308 1 406 . 1 1 40 40 ALA HA H 1 4.157 0.002 . . . . . . . . . . . 6308 1 407 . 1 1 40 40 ALA CB C 13 15.687 0.020 . . . . . . . . . . . 6308 1 408 . 1 1 40 40 ALA HB1 H 1 1.378 0.002 . . . . . . . . . . . 6308 1 409 . 1 1 40 40 ALA HB2 H 1 1.378 0.002 . . . . . . . . . . . 6308 1 410 . 1 1 40 40 ALA HB3 H 1 1.378 0.002 . . . . . . . . . . . 6308 1 411 . 1 1 41 41 PRO CA C 13 66.032 0.067 . . . . . . . . . . . 6308 1 412 . 1 1 41 41 PRO HA H 1 4.285 0.004 . . . . . . . . . . . 6308 1 413 . 1 1 41 41 PRO CB C 13 31.046 0.049 . . . . . . . . . . . 6308 1 414 . 1 1 41 41 PRO HB2 H 1 2.239 0.005 . . . . . . . . . . . 6308 1 415 . 1 1 41 41 PRO HB3 H 1 1.882 0.003 . . . . . . . . . . . 6308 1 416 . 1 1 41 41 PRO CG C 13 28.630 0.052 . . . . . . . . . . . 6308 1 417 . 1 1 41 41 PRO HG2 H 1 2.030 0.005 . . . . . . . . . . . 6308 1 418 . 1 1 41 41 PRO CD C 13 49.839 0.000 . . . . . . . . . . . 6308 1 419 . 1 1 41 41 PRO HD2 H 1 3.868 0.000 . . . . . . . . . . . 6308 1 420 . 1 1 41 41 PRO HD3 H 1 3.593 0.000 . . . . . . . . . . . 6308 1 421 . 1 1 42 42 GLU H H 1 6.962 0.004 . . . . . . . . . . . 6308 1 422 . 1 1 42 42 GLU N N 15 117.419 0.023 . . . . . . . . . . . 6308 1 423 . 1 1 42 42 GLU CA C 13 57.937 0.047 . . . . . . . . . . . 6308 1 424 . 1 1 42 42 GLU HA H 1 4.142 0.004 . . . . . . . . . . . 6308 1 425 . 1 1 42 42 GLU CB C 13 29.346 0.011 . . . . . . . . . . . 6308 1 426 . 1 1 42 42 GLU HB2 H 1 2.187 0.006 . . . . . . . . . . . 6308 1 427 . 1 1 42 42 GLU HB3 H 1 1.982 0.000 . . . . . . . . . . . 6308 1 428 . 1 1 42 42 GLU CG C 13 35.377 0.017 . . . . . . . . . . . 6308 1 429 . 1 1 42 42 GLU HG2 H 1 2.631 0.002 . . . . . . . . . . . 6308 1 430 . 1 1 42 42 GLU HG3 H 1 2.336 0.003 . . . . . . . . . . . 6308 1 431 . 1 1 43 43 TYR H H 1 8.444 0.003 . . . . . . . . . . . 6308 1 432 . 1 1 43 43 TYR N N 15 123.302 0.087 . . . . . . . . . . . 6308 1 433 . 1 1 43 43 TYR CA C 13 62.942 0.034 . . . . . . . . . . . 6308 1 434 . 1 1 43 43 TYR HA H 1 3.569 0.003 . . . . . . . . . . . 6308 1 435 . 1 1 43 43 TYR CB C 13 39.776 0.044 . . . . . . . . . . . 6308 1 436 . 1 1 43 43 TYR HB2 H 1 2.970 0.008 . . . . . . . . . . . 6308 1 437 . 1 1 43 43 TYR HB3 H 1 2.508 0.000 . . . . . . . . . . . 6308 1 438 . 1 1 43 43 TYR CD1 C 13 56.634 0.000 . . . . . . . . . . . 6308 1 439 . 1 1 43 43 TYR HD1 H 1 6.530 0.003 . . . . . . . . . . . 6308 1 440 . 1 1 43 43 TYR CE1 C 13 42.513 0.000 . . . . . . . . . . . 6308 1 441 . 1 1 43 43 TYR HE1 H 1 6.143 0.003 . . . . . . . . . . . 6308 1 442 . 1 1 44 44 GLU H H 1 8.135 0.001 . . . . . . . . . . . 6308 1 443 . 1 1 44 44 GLU N N 15 114.714 0.017 . . . . . . . . . . . 6308 1 444 . 1 1 44 44 GLU CA C 13 58.872 0.045 . . . . . . . . . . . 6308 1 445 . 1 1 44 44 GLU HA H 1 3.624 0.005 . . . . . . . . . . . 6308 1 446 . 1 1 44 44 GLU CB C 13 29.675 0.055 . . . . . . . . . . . 6308 1 447 . 1 1 44 44 GLU HB2 H 1 2.021 0.006 . . . . . . . . . . . 6308 1 448 . 1 1 44 44 GLU HB3 H 1 1.889 0.001 . . . . . . . . . . . 6308 1 449 . 1 1 44 44 GLU CG C 13 35.556 0.003 . . . . . . . . . . . 6308 1 450 . 1 1 44 44 GLU HG2 H 1 2.368 0.000 . . . . . . . . . . . 6308 1 451 . 1 1 44 44 GLU HG3 H 1 2.280 0.000 . . . . . . . . . . . 6308 1 452 . 1 1 45 45 ALA H H 1 7.246 0.002 . . . . . . . . . . . 6308 1 453 . 1 1 45 45 ALA N N 15 120.148 0.010 . . . . . . . . . . . 6308 1 454 . 1 1 45 45 ALA CA C 13 54.877 0.041 . . . . . . . . . . . 6308 1 455 . 1 1 45 45 ALA HA H 1 4.040 0.001 . . . . . . . . . . . 6308 1 456 . 1 1 45 45 ALA CB C 13 18.236 0.016 . . . . . . . . . . . 6308 1 457 . 1 1 45 45 ALA HB1 H 1 1.383 0.005 . . . . . . . . . . . 6308 1 458 . 1 1 45 45 ALA HB2 H 1 1.383 0.005 . . . . . . . . . . . 6308 1 459 . 1 1 45 45 ALA HB3 H 1 1.383 0.005 . . . . . . . . . . . 6308 1 460 . 1 1 46 46 ALA H H 1 8.242 0.002 . . . . . . . . . . . 6308 1 461 . 1 1 46 46 ALA N N 15 120.387 0.011 . . . . . . . . . . . 6308 1 462 . 1 1 46 46 ALA CA C 13 54.812 0.044 . . . . . . . . . . . 6308 1 463 . 1 1 46 46 ALA HA H 1 3.574 0.003 . . . . . . . . . . . 6308 1 464 . 1 1 46 46 ALA CB C 13 18.213 0.055 . . . . . . . . . . . 6308 1 465 . 1 1 46 46 ALA HB1 H 1 1.137 0.006 . . . . . . . . . . . 6308 1 466 . 1 1 46 46 ALA HB2 H 1 1.137 0.006 . . . . . . . . . . . 6308 1 467 . 1 1 46 46 ALA HB3 H 1 1.137 0.006 . . . . . . . . . . . 6308 1 468 . 1 1 47 47 ALA H H 1 8.058 0.003 . . . . . . . . . . . 6308 1 469 . 1 1 47 47 ALA N N 15 119.681 0.017 . . . . . . . . . . . 6308 1 470 . 1 1 47 47 ALA CA C 13 54.903 0.031 . . . . . . . . . . . 6308 1 471 . 1 1 47 47 ALA HA H 1 3.652 0.001 . . . . . . . . . . . 6308 1 472 . 1 1 47 47 ALA CB C 13 19.514 0.025 . . . . . . . . . . . 6308 1 473 . 1 1 47 47 ALA HB1 H 1 1.102 0.003 . . . . . . . . . . . 6308 1 474 . 1 1 47 47 ALA HB2 H 1 1.102 0.003 . . . . . . . . . . . 6308 1 475 . 1 1 47 47 ALA HB3 H 1 1.102 0.003 . . . . . . . . . . . 6308 1 476 . 1 1 48 48 THR H H 1 7.781 0.002 . . . . . . . . . . . 6308 1 477 . 1 1 48 48 THR N N 15 116.071 0.052 . . . . . . . . . . . 6308 1 478 . 1 1 48 48 THR CA C 13 66.648 0.048 . . . . . . . . . . . 6308 1 479 . 1 1 48 48 THR HA H 1 3.933 0.002 . . . . . . . . . . . 6308 1 480 . 1 1 48 48 THR CB C 13 69.218 0.044 . . . . . . . . . . . 6308 1 481 . 1 1 48 48 THR HB H 1 3.937 0.000 . . . . . . . . . . . 6308 1 482 . 1 1 48 48 THR CG2 C 13 22.284 0.122 . . . . . . . . . . . 6308 1 483 . 1 1 48 48 THR HG21 H 1 1.183 0.015 . . . . . . . . . . . 6308 1 484 . 1 1 48 48 THR HG22 H 1 1.183 0.015 . . . . . . . . . . . 6308 1 485 . 1 1 48 48 THR HG23 H 1 1.183 0.015 . . . . . . . . . . . 6308 1 486 . 1 1 49 49 ARG H H 1 7.793 0.004 . . . . . . . . . . . 6308 1 487 . 1 1 49 49 ARG N N 15 120.889 0.015 . . . . . . . . . . . 6308 1 488 . 1 1 49 49 ARG CA C 13 59.290 0.029 . . . . . . . . . . . 6308 1 489 . 1 1 49 49 ARG HA H 1 3.981 0.000 . . . . . . . . . . . 6308 1 490 . 1 1 49 49 ARG CB C 13 31.660 0.027 . . . . . . . . . . . 6308 1 491 . 1 1 49 49 ARG HB2 H 1 1.912 0.000 . . . . . . . . . . . 6308 1 492 . 1 1 49 49 ARG HB3 H 1 1.633 0.000 . . . . . . . . . . . 6308 1 493 . 1 1 49 49 ARG HG2 H 1 1.834 0.000 . . . . . . . . . . . 6308 1 494 . 1 1 49 49 ARG HG3 H 1 1.712 0.000 . . . . . . . . . . . 6308 1 495 . 1 1 49 49 ARG CD C 13 44.448 0.036 . . . . . . . . . . . 6308 1 496 . 1 1 49 49 ARG HD2 H 1 3.143 0.003 . . . . . . . . . . . 6308 1 497 . 1 1 49 49 ARG HD3 H 1 2.747 0.008 . . . . . . . . . . . 6308 1 498 . 1 1 50 50 LEU H H 1 7.810 0.004 . . . . . . . . . . . 6308 1 499 . 1 1 50 50 LEU N N 15 117.825 0.022 . . . . . . . . . . . 6308 1 500 . 1 1 50 50 LEU CA C 13 54.054 0.041 . . . . . . . . . . . 6308 1 501 . 1 1 50 50 LEU HA H 1 4.268 0.007 . . . . . . . . . . . 6308 1 502 . 1 1 50 50 LEU CB C 13 42.494 0.053 . . . . . . . . . . . 6308 1 503 . 1 1 50 50 LEU HB2 H 1 2.022 0.009 . . . . . . . . . . . 6308 1 504 . 1 1 50 50 LEU HB3 H 1 1.618 0.000 . . . . . . . . . . . 6308 1 505 . 1 1 50 50 LEU CD1 C 13 23.229 0.000 . . . . . . . . . . . 6308 1 506 . 1 1 50 50 LEU HD11 H 1 0.809 0.000 . . . . . . . . . . . 6308 1 507 . 1 1 50 50 LEU HD12 H 1 0.809 0.000 . . . . . . . . . . . 6308 1 508 . 1 1 50 50 LEU HD13 H 1 0.809 0.000 . . . . . . . . . . . 6308 1 509 . 1 1 50 50 LEU CD2 C 13 27.869 0.034 . . . . . . . . . . . 6308 1 510 . 1 1 50 50 LEU HD21 H 1 0.636 0.004 . . . . . . . . . . . 6308 1 511 . 1 1 50 50 LEU HD22 H 1 0.636 0.004 . . . . . . . . . . . 6308 1 512 . 1 1 50 50 LEU HD23 H 1 0.636 0.004 . . . . . . . . . . . 6308 1 513 . 1 1 50 50 LEU HG H 1 1.539 0.001 . . . . . . . . . . . 6308 1 514 . 1 1 51 51 LYS H H 1 7.104 0.004 . . . . . . . . . . . 6308 1 515 . 1 1 51 51 LYS N N 15 125.231 0.014 . . . . . . . . . . . 6308 1 516 . 1 1 51 51 LYS CA C 13 59.000 0.028 . . . . . . . . . . . 6308 1 517 . 1 1 51 51 LYS HA H 1 4.016 0.009 . . . . . . . . . . . 6308 1 518 . 1 1 51 51 LYS CB C 13 32.484 0.030 . . . . . . . . . . . 6308 1 519 . 1 1 51 51 LYS HB2 H 1 1.796 0.000 . . . . . . . . . . . 6308 1 520 . 1 1 51 51 LYS CG C 13 24.333 0.050 . . . . . . . . . . . 6308 1 521 . 1 1 51 51 LYS HG2 H 1 1.359 0.002 . . . . . . . . . . . 6308 1 522 . 1 1 51 51 LYS CD C 13 29.661 0.000 . . . . . . . . . . . 6308 1 523 . 1 1 51 51 LYS HD2 H 1 1.600 0.000 . . . . . . . . . . . 6308 1 524 . 1 1 51 51 LYS CE C 13 42.232 0.000 . . . . . . . . . . . 6308 1 525 . 1 1 51 51 LYS HZ1 H 1 2.888 0.012 . . . . . . . . . . . 6308 1 526 . 1 1 51 51 LYS HZ2 H 1 2.888 0.012 . . . . . . . . . . . 6308 1 527 . 1 1 51 51 LYS HZ3 H 1 2.888 0.012 . . . . . . . . . . . 6308 1 528 . 1 1 52 52 GLY H H 1 9.131 0.004 . . . . . . . . . . . 6308 1 529 . 1 1 52 52 GLY N N 15 115.980 0.020 . . . . . . . . . . . 6308 1 530 . 1 1 52 52 GLY CA C 13 45.392 0.013 . . . . . . . . . . . 6308 1 531 . 1 1 52 52 GLY HA2 H 1 4.179 0.000 . . . . . . . . . . . 6308 1 532 . 1 1 52 52 GLY HA3 H 1 3.591 0.000 . . . . . . . . . . . 6308 1 533 . 1 1 53 53 ILE H H 1 8.535 0.002 . . . . . . . . . . . 6308 1 534 . 1 1 53 53 ILE N N 15 121.029 0.015 . . . . . . . . . . . 6308 1 535 . 1 1 53 53 ILE CA C 13 63.280 0.030 . . . . . . . . . . . 6308 1 536 . 1 1 53 53 ILE HA H 1 4.178 0.001 . . . . . . . . . . . 6308 1 537 . 1 1 53 53 ILE CB C 13 39.959 0.057 . . . . . . . . . . . 6308 1 538 . 1 1 53 53 ILE HB H 1 1.649 0.006 . . . . . . . . . . . 6308 1 539 . 1 1 53 53 ILE CG2 C 13 17.634 0.010 . . . . . . . . . . . 6308 1 540 . 1 1 53 53 ILE CG1 C 13 26.913 0.000 . . . . . . . . . . . 6308 1 541 . 1 1 53 53 ILE HG12 H 1 1.331 0.003 . . . . . . . . . . . 6308 1 542 . 1 1 53 53 ILE HG13 H 1 0.848 0.000 . . . . . . . . . . . 6308 1 543 . 1 1 53 53 ILE CD1 C 13 13.489 0.011 . . . . . . . . . . . 6308 1 544 . 1 1 53 53 ILE HD11 H 1 0.783 0.002 . . . . . . . . . . . 6308 1 545 . 1 1 53 53 ILE HD12 H 1 0.783 0.002 . . . . . . . . . . . 6308 1 546 . 1 1 53 53 ILE HD13 H 1 0.783 0.002 . . . . . . . . . . . 6308 1 547 . 1 1 53 53 ILE HG21 H 1 0.833 0.005 . . . . . . . . . . . 6308 1 548 . 1 1 53 53 ILE HG22 H 1 0.833 0.005 . . . . . . . . . . . 6308 1 549 . 1 1 53 53 ILE HG23 H 1 0.833 0.005 . . . . . . . . . . . 6308 1 550 . 1 1 54 54 VAL H H 1 7.991 0.005 . . . . . . . . . . . 6308 1 551 . 1 1 54 54 VAL N N 15 117.514 0.023 . . . . . . . . . . . 6308 1 552 . 1 1 54 54 VAL CA C 13 59.764 0.055 . . . . . . . . . . . 6308 1 553 . 1 1 54 54 VAL HA H 1 4.442 0.004 . . . . . . . . . . . 6308 1 554 . 1 1 54 54 VAL CB C 13 37.217 0.029 . . . . . . . . . . . 6308 1 555 . 1 1 54 54 VAL HB H 1 1.836 0.006 . . . . . . . . . . . 6308 1 556 . 1 1 54 54 VAL CG1 C 13 22.643 0.000 . . . . . . . . . . . 6308 1 557 . 1 1 54 54 VAL HG11 H 1 0.817 0.007 . . . . . . . . . . . 6308 1 558 . 1 1 54 54 VAL HG12 H 1 0.817 0.007 . . . . . . . . . . . 6308 1 559 . 1 1 54 54 VAL HG13 H 1 0.817 0.007 . . . . . . . . . . . 6308 1 560 . 1 1 55 55 PRO CA C 13 62.235 0.047 . . . . . . . . . . . 6308 1 561 . 1 1 55 55 PRO HA H 1 4.359 0.012 . . . . . . . . . . . 6308 1 562 . 1 1 55 55 PRO CB C 13 32.452 0.086 . . . . . . . . . . . 6308 1 563 . 1 1 55 55 PRO HB2 H 1 2.193 0.013 . . . . . . . . . . . 6308 1 564 . 1 1 55 55 PRO HB3 H 1 1.678 0.008 . . . . . . . . . . . 6308 1 565 . 1 1 55 55 PRO CG C 13 27.841 0.071 . . . . . . . . . . . 6308 1 566 . 1 1 55 55 PRO HG2 H 1 2.057 0.000 . . . . . . . . . . . 6308 1 567 . 1 1 55 55 PRO HG3 H 1 1.932 0.000 . . . . . . . . . . . 6308 1 568 . 1 1 55 55 PRO CD C 13 51.192 0.025 . . . . . . . . . . . 6308 1 569 . 1 1 55 55 PRO HD2 H 1 4.367 0.000 . . . . . . . . . . . 6308 1 570 . 1 1 55 55 PRO HD3 H 1 3.555 0.000 . . . . . . . . . . . 6308 1 571 . 1 1 56 56 LEU H H 1 8.490 0.003 . . . . . . . . . . . 6308 1 572 . 1 1 56 56 LEU N N 15 126.055 0.012 . . . . . . . . . . . 6308 1 573 . 1 1 56 56 LEU CA C 13 54.647 0.036 . . . . . . . . . . . 6308 1 574 . 1 1 56 56 LEU HA H 1 4.791 0.006 . . . . . . . . . . . 6308 1 575 . 1 1 56 56 LEU CB C 13 44.938 0.037 . . . . . . . . . . . 6308 1 576 . 1 1 56 56 LEU HB2 H 1 1.234 0.004 . . . . . . . . . . . 6308 1 577 . 1 1 56 56 LEU HB3 H 1 0.902 0.008 . . . . . . . . . . . 6308 1 578 . 1 1 56 56 LEU CG C 13 31.102 0.000 . . . . . . . . . . . 6308 1 579 . 1 1 56 56 LEU CD1 C 13 24.013 0.007 . . . . . . . . . . . 6308 1 580 . 1 1 56 56 LEU HD11 H 1 0.437 0.004 . . . . . . . . . . . 6308 1 581 . 1 1 56 56 LEU HD12 H 1 0.437 0.004 . . . . . . . . . . . 6308 1 582 . 1 1 56 56 LEU HD13 H 1 0.437 0.004 . . . . . . . . . . . 6308 1 583 . 1 1 56 56 LEU CD2 C 13 25.918 0.000 . . . . . . . . . . . 6308 1 584 . 1 1 56 56 LEU HD21 H 1 -0.299 0.005 . . . . . . . . . . . 6308 1 585 . 1 1 56 56 LEU HD22 H 1 -0.299 0.005 . . . . . . . . . . . 6308 1 586 . 1 1 56 56 LEU HD23 H 1 -0.299 0.005 . . . . . . . . . . . 6308 1 587 . 1 1 56 56 LEU HG H 1 1.383 0.003 . . . . . . . . . . . 6308 1 588 . 1 1 57 57 ALA H H 1 9.138 0.004 . . . . . . . . . . . 6308 1 589 . 1 1 57 57 ALA N N 15 121.385 0.006 . . . . . . . . . . . 6308 1 590 . 1 1 57 57 ALA CA C 13 49.405 0.037 . . . . . . . . . . . 6308 1 591 . 1 1 57 57 ALA HA H 1 5.704 0.001 . . . . . . . . . . . 6308 1 592 . 1 1 57 57 ALA CB C 13 26.094 0.027 . . . . . . . . . . . 6308 1 593 . 1 1 57 57 ALA HB1 H 1 1.191 0.005 . . . . . . . . . . . 6308 1 594 . 1 1 57 57 ALA HB2 H 1 1.191 0.005 . . . . . . . . . . . 6308 1 595 . 1 1 57 57 ALA HB3 H 1 1.191 0.005 . . . . . . . . . . . 6308 1 596 . 1 1 58 58 LYS H H 1 9.140 0.003 . . . . . . . . . . . 6308 1 597 . 1 1 58 58 LYS N N 15 121.385 0.007 . . . . . . . . . . . 6308 1 598 . 1 1 58 58 LYS CA C 13 54.721 0.049 . . . . . . . . . . . 6308 1 599 . 1 1 58 58 LYS HA H 1 5.460 0.002 . . . . . . . . . . . 6308 1 600 . 1 1 58 58 LYS CB C 13 36.547 0.063 . . . . . . . . . . . 6308 1 601 . 1 1 58 58 LYS HB2 H 1 1.704 0.002 . . . . . . . . . . . 6308 1 602 . 1 1 58 58 LYS HB3 H 1 1.400 0.001 . . . . . . . . . . . 6308 1 603 . 1 1 58 58 LYS CG C 13 23.697 0.064 . . . . . . . . . . . 6308 1 604 . 1 1 58 58 LYS HG2 H 1 1.235 0.004 . . . . . . . . . . . 6308 1 605 . 1 1 58 58 LYS CD C 13 29.827 0.054 . . . . . . . . . . . 6308 1 606 . 1 1 58 58 LYS HD2 H 1 0.971 0.002 . . . . . . . . . . . 6308 1 607 . 1 1 58 58 LYS HD3 H 1 1.127 0.000 . . . . . . . . . . . 6308 1 608 . 1 1 58 58 LYS CE C 13 46.396 0.000 . . . . . . . . . . . 6308 1 609 . 1 1 58 58 LYS HE2 H 1 2.680 0.000 . . . . . . . . . . . 6308 1 610 . 1 1 58 58 LYS HE3 H 1 2.618 0.001 . . . . . . . . . . . 6308 1 611 . 1 1 59 59 VAL H H 1 8.734 0.003 . . . . . . . . . . . 6308 1 612 . 1 1 59 59 VAL N N 15 119.477 0.084 . . . . . . . . . . . 6308 1 613 . 1 1 59 59 VAL CA C 13 60.695 0.032 . . . . . . . . . . . 6308 1 614 . 1 1 59 59 VAL HA H 1 4.375 0.004 . . . . . . . . . . . 6308 1 615 . 1 1 59 59 VAL CB C 13 36.079 0.044 . . . . . . . . . . . 6308 1 616 . 1 1 59 59 VAL HB H 1 1.651 0.004 . . . . . . . . . . . 6308 1 617 . 1 1 59 59 VAL CG1 C 13 21.575 0.019 . . . . . . . . . . . 6308 1 618 . 1 1 59 59 VAL HG11 H 1 0.644 0.011 . . . . . . . . . . . 6308 1 619 . 1 1 59 59 VAL HG12 H 1 0.644 0.011 . . . . . . . . . . . 6308 1 620 . 1 1 59 59 VAL HG13 H 1 0.644 0.011 . . . . . . . . . . . 6308 1 621 . 1 1 59 59 VAL CG2 C 13 21.733 0.015 . . . . . . . . . . . 6308 1 622 . 1 1 59 59 VAL HG21 H 1 0.547 0.003 . . . . . . . . . . . 6308 1 623 . 1 1 59 59 VAL HG22 H 1 0.547 0.003 . . . . . . . . . . . 6308 1 624 . 1 1 59 59 VAL HG23 H 1 0.547 0.003 . . . . . . . . . . . 6308 1 625 . 1 1 60 60 ASP H H 1 9.074 0.003 . . . . . . . . . . . 6308 1 626 . 1 1 60 60 ASP N N 15 125.486 0.016 . . . . . . . . . . . 6308 1 627 . 1 1 60 60 ASP CA C 13 51.813 0.027 . . . . . . . . . . . 6308 1 628 . 1 1 60 60 ASP HA H 1 3.125 0.004 . . . . . . . . . . . 6308 1 629 . 1 1 60 60 ASP CB C 13 39.940 0.028 . . . . . . . . . . . 6308 1 630 . 1 1 60 60 ASP HB2 H 1 2.561 0.039 . . . . . . . . . . . 6308 1 631 . 1 1 60 60 ASP HB3 H 1 2.229 0.004 . . . . . . . . . . . 6308 1 632 . 1 1 61 61 CYS H H 1 8.938 0.004 . . . . . . . . . . . 6308 1 633 . 1 1 61 61 CYS N N 15 126.364 0.006 . . . . . . . . . . . 6308 1 634 . 1 1 61 61 CYS CA C 13 54.800 0.048 . . . . . . . . . . . 6308 1 635 . 1 1 61 61 CYS HA H 1 4.540 0.006 . . . . . . . . . . . 6308 1 636 . 1 1 61 61 CYS CB C 13 39.022 0.043 . . . . . . . . . . . 6308 1 637 . 1 1 61 61 CYS HB2 H 1 3.324 0.001 . . . . . . . . . . . 6308 1 638 . 1 1 61 61 CYS HB3 H 1 2.312 0.005 . . . . . . . . . . . 6308 1 639 . 1 1 62 62 THR H H 1 8.764 0.002 . . . . . . . . . . . 6308 1 640 . 1 1 62 62 THR N N 15 113.199 0.017 . . . . . . . . . . . 6308 1 641 . 1 1 62 62 THR CA C 13 64.340 0.047 . . . . . . . . . . . 6308 1 642 . 1 1 62 62 THR HA H 1 4.152 0.004 . . . . . . . . . . . 6308 1 643 . 1 1 62 62 THR CB C 13 68.436 0.041 . . . . . . . . . . . 6308 1 644 . 1 1 62 62 THR HB H 1 4.190 0.000 . . . . . . . . . . . 6308 1 645 . 1 1 62 62 THR CG2 C 13 23.481 0.000 . . . . . . . . . . . 6308 1 646 . 1 1 62 62 THR HG21 H 1 1.194 0.004 . . . . . . . . . . . 6308 1 647 . 1 1 62 62 THR HG22 H 1 1.194 0.004 . . . . . . . . . . . 6308 1 648 . 1 1 62 62 THR HG23 H 1 1.194 0.004 . . . . . . . . . . . 6308 1 649 . 1 1 63 63 ALA H H 1 6.503 0.002 . . . . . . . . . . . 6308 1 650 . 1 1 63 63 ALA N N 15 122.410 0.025 . . . . . . . . . . . 6308 1 651 . 1 1 63 63 ALA CA C 13 51.995 0.019 . . . . . . . . . . . 6308 1 652 . 1 1 63 63 ALA HA H 1 4.508 0.003 . . . . . . . . . . . 6308 1 653 . 1 1 63 63 ALA CB C 13 21.475 0.039 . . . . . . . . . . . 6308 1 654 . 1 1 63 63 ALA HB1 H 1 1.283 0.003 . . . . . . . . . . . 6308 1 655 . 1 1 63 63 ALA HB2 H 1 1.283 0.003 . . . . . . . . . . . 6308 1 656 . 1 1 63 63 ALA HB3 H 1 1.283 0.003 . . . . . . . . . . . 6308 1 657 . 1 1 64 64 ASN H H 1 7.391 0.003 . . . . . . . . . . . 6308 1 658 . 1 1 64 64 ASN N N 15 119.241 0.013 . . . . . . . . . . . 6308 1 659 . 1 1 64 64 ASN CA C 13 52.719 0.038 . . . . . . . . . . . 6308 1 660 . 1 1 64 64 ASN HA H 1 5.192 0.004 . . . . . . . . . . . 6308 1 661 . 1 1 64 64 ASN CB C 13 39.337 0.037 . . . . . . . . . . . 6308 1 662 . 1 1 64 64 ASN HB2 H 1 2.639 0.002 . . . . . . . . . . . 6308 1 663 . 1 1 64 64 ASN HB3 H 1 2.419 0.006 . . . . . . . . . . . 6308 1 664 . 1 1 65 65 THR H H 1 7.663 0.002 . . . . . . . . . . . 6308 1 665 . 1 1 65 65 THR N N 15 113.772 0.016 . . . . . . . . . . . 6308 1 666 . 1 1 65 65 THR CA C 13 65.580 0.055 . . . . . . . . . . . 6308 1 667 . 1 1 65 65 THR HA H 1 3.853 0.006 . . . . . . . . . . . 6308 1 668 . 1 1 65 65 THR CB C 13 69.108 0.052 . . . . . . . . . . . 6308 1 669 . 1 1 65 65 THR HB H 1 3.991 0.000 . . . . . . . . . . . 6308 1 670 . 1 1 65 65 THR CG2 C 13 22.128 0.000 . . . . . . . . . . . 6308 1 671 . 1 1 65 65 THR HG21 H 1 1.190 0.000 . . . . . . . . . . . 6308 1 672 . 1 1 65 65 THR HG22 H 1 1.190 0.000 . . . . . . . . . . . 6308 1 673 . 1 1 65 65 THR HG23 H 1 1.190 0.000 . . . . . . . . . . . 6308 1 674 . 1 1 66 66 ASN H H 1 9.296 0.001 . . . . . . . . . . . 6308 1 675 . 1 1 66 66 ASN N N 15 121.280 0.011 . . . . . . . . . . . 6308 1 676 . 1 1 66 66 ASN CA C 13 57.106 0.063 . . . . . . . . . . . 6308 1 677 . 1 1 66 66 ASN HA H 1 4.289 0.003 . . . . . . . . . . . 6308 1 678 . 1 1 66 66 ASN CB C 13 37.789 0.023 . . . . . . . . . . . 6308 1 679 . 1 1 66 66 ASN HB2 H 1 2.716 0.002 . . . . . . . . . . . 6308 1 680 . 1 1 66 66 ASN HB3 H 1 2.595 0.006 . . . . . . . . . . . 6308 1 681 . 1 1 66 66 ASN ND2 N 15 113.740 0.001 . . . . . . . . . . . 6308 1 682 . 1 1 66 66 ASN HD21 H 1 7.532 0.000 . . . . . . . . . . . 6308 1 683 . 1 1 66 66 ASN HD22 H 1 6.926 0.000 . . . . . . . . . . . 6308 1 684 . 1 1 67 67 THR H H 1 8.787 0.005 . . . . . . . . . . . 6308 1 685 . 1 1 67 67 THR N N 15 119.524 0.044 . . . . . . . . . . . 6308 1 686 . 1 1 67 67 THR CA C 13 68.081 0.041 . . . . . . . . . . . 6308 1 687 . 1 1 67 67 THR HA H 1 3.578 0.007 . . . . . . . . . . . 6308 1 688 . 1 1 67 67 THR CB C 13 68.089 0.000 . . . . . . . . . . . 6308 1 689 . 1 1 67 67 THR HB H 1 3.879 0.002 . . . . . . . . . . . 6308 1 690 . 1 1 67 67 THR HG21 H 1 0.542 0.004 . . . . . . . . . . . 6308 1 691 . 1 1 67 67 THR HG22 H 1 0.542 0.004 . . . . . . . . . . . 6308 1 692 . 1 1 67 67 THR HG23 H 1 0.542 0.004 . . . . . . . . . . . 6308 1 693 . 1 1 68 68 CYS H H 1 7.362 0.001 . . . . . . . . . . . 6308 1 694 . 1 1 68 68 CYS N N 15 116.516 0.015 . . . . . . . . . . . 6308 1 695 . 1 1 68 68 CYS CA C 13 61.909 0.026 . . . . . . . . . . . 6308 1 696 . 1 1 68 68 CYS HA H 1 4.086 0.020 . . . . . . . . . . . 6308 1 697 . 1 1 68 68 CYS CB C 13 43.395 0.026 . . . . . . . . . . . 6308 1 698 . 1 1 68 68 CYS HB2 H 1 3.681 0.006 . . . . . . . . . . . 6308 1 699 . 1 1 68 68 CYS HB3 H 1 2.921 0.004 . . . . . . . . . . . 6308 1 700 . 1 1 69 69 ASN H H 1 8.407 0.006 . . . . . . . . . . . 6308 1 701 . 1 1 69 69 ASN N N 15 117.710 0.017 . . . . . . . . . . . 6308 1 702 . 1 1 69 69 ASN CA C 13 55.709 0.066 . . . . . . . . . . . 6308 1 703 . 1 1 69 69 ASN HA H 1 4.397 0.007 . . . . . . . . . . . 6308 1 704 . 1 1 69 69 ASN CB C 13 37.846 0.049 . . . . . . . . . . . 6308 1 705 . 1 1 69 69 ASN HB2 H 1 2.817 0.002 . . . . . . . . . . . 6308 1 706 . 1 1 69 69 ASN HB3 H 1 2.684 0.010 . . . . . . . . . . . 6308 1 707 . 1 1 69 69 ASN ND2 N 15 111.909 0.001 . . . . . . . . . . . 6308 1 708 . 1 1 69 69 ASN HD21 H 1 7.568 0.000 . . . . . . . . . . . 6308 1 709 . 1 1 69 69 ASN HD22 H 1 6.827 0.000 . . . . . . . . . . . 6308 1 710 . 1 1 70 70 LYS H H 1 7.864 0.003 . . . . . . . . . . . 6308 1 711 . 1 1 70 70 LYS N N 15 123.246 0.012 . . . . . . . . . . . 6308 1 712 . 1 1 70 70 LYS CA C 13 59.508 0.075 . . . . . . . . . . . 6308 1 713 . 1 1 70 70 LYS HA H 1 3.694 0.003 . . . . . . . . . . . 6308 1 714 . 1 1 70 70 LYS CB C 13 31.978 0.046 . . . . . . . . . . . 6308 1 715 . 1 1 70 70 LYS HB2 H 1 1.621 0.001 . . . . . . . . . . . 6308 1 716 . 1 1 70 70 LYS HB3 H 1 1.466 0.013 . . . . . . . . . . . 6308 1 717 . 1 1 70 70 LYS CG C 13 24.639 0.050 . . . . . . . . . . . 6308 1 718 . 1 1 70 70 LYS HG2 H 1 0.912 0.001 . . . . . . . . . . . 6308 1 719 . 1 1 70 70 LYS HG3 H 1 0.314 0.005 . . . . . . . . . . . 6308 1 720 . 1 1 70 70 LYS CD C 13 29.715 0.059 . . . . . . . . . . . 6308 1 721 . 1 1 70 70 LYS HD2 H 1 1.378 0.004 . . . . . . . . . . . 6308 1 722 . 1 1 70 70 LYS CE C 13 42.296 0.040 . . . . . . . . . . . 6308 1 723 . 1 1 70 70 LYS HZ1 H 1 2.752 0.000 . . . . . . . . . . . 6308 1 724 . 1 1 70 70 LYS HZ2 H 1 2.752 0.000 . . . . . . . . . . . 6308 1 725 . 1 1 70 70 LYS HZ3 H 1 2.752 0.000 . . . . . . . . . . . 6308 1 726 . 1 1 71 71 TYR H H 1 6.754 0.004 . . . . . . . . . . . 6308 1 727 . 1 1 71 71 TYR N N 15 112.648 0.009 . . . . . . . . . . . 6308 1 728 . 1 1 71 71 TYR CA C 13 58.599 0.032 . . . . . . . . . . . 6308 1 729 . 1 1 71 71 TYR HA H 1 4.457 0.001 . . . . . . . . . . . 6308 1 730 . 1 1 71 71 TYR CB C 13 37.574 0.051 . . . . . . . . . . . 6308 1 731 . 1 1 71 71 TYR HB2 H 1 3.120 0.004 . . . . . . . . . . . 6308 1 732 . 1 1 71 71 TYR HB3 H 1 1.960 0.008 . . . . . . . . . . . 6308 1 733 . 1 1 71 71 TYR CD1 C 13 57.817 0.000 . . . . . . . . . . . 6308 1 734 . 1 1 71 71 TYR HD1 H 1 7.248 0.001 . . . . . . . . . . . 6308 1 735 . 1 1 71 71 TYR CE1 C 13 43.320 0.000 . . . . . . . . . . . 6308 1 736 . 1 1 71 71 TYR HE1 H 1 6.678 0.006 . . . . . . . . . . . 6308 1 737 . 1 1 72 72 GLY H H 1 7.459 0.004 . . . . . . . . . . . 6308 1 738 . 1 1 72 72 GLY N N 15 108.176 0.010 . . . . . . . . . . . 6308 1 739 . 1 1 72 72 GLY CA C 13 47.421 0.027 . . . . . . . . . . . 6308 1 740 . 1 1 72 72 GLY HA2 H 1 3.742 0.002 . . . . . . . . . . . 6308 1 741 . 1 1 72 72 GLY HA3 H 1 3.624 0.005 . . . . . . . . . . . 6308 1 742 . 1 1 73 73 VAL H H 1 7.654 0.001 . . . . . . . . . . . 6308 1 743 . 1 1 73 73 VAL N N 15 119.638 0.015 . . . . . . . . . . . 6308 1 744 . 1 1 73 73 VAL CA C 13 63.927 0.040 . . . . . . . . . . . 6308 1 745 . 1 1 73 73 VAL HA H 1 3.631 0.001 . . . . . . . . . . . 6308 1 746 . 1 1 73 73 VAL CB C 13 31.342 0.023 . . . . . . . . . . . 6308 1 747 . 1 1 73 73 VAL HB H 1 1.788 0.009 . . . . . . . . . . . 6308 1 748 . 1 1 73 73 VAL CG1 C 13 22.502 0.018 . . . . . . . . . . . 6308 1 749 . 1 1 73 73 VAL HG11 H 1 0.882 0.005 . . . . . . . . . . . 6308 1 750 . 1 1 73 73 VAL HG12 H 1 0.882 0.005 . . . . . . . . . . . 6308 1 751 . 1 1 73 73 VAL HG13 H 1 0.882 0.005 . . . . . . . . . . . 6308 1 752 . 1 1 73 73 VAL CG2 C 13 21.422 0.015 . . . . . . . . . . . 6308 1 753 . 1 1 73 73 VAL HG21 H 1 0.192 0.001 . . . . . . . . . . . 6308 1 754 . 1 1 73 73 VAL HG22 H 1 0.192 0.001 . . . . . . . . . . . 6308 1 755 . 1 1 73 73 VAL HG23 H 1 0.192 0.001 . . . . . . . . . . . 6308 1 756 . 1 1 74 74 SER H H 1 8.852 0.009 . . . . . . . . . . . 6308 1 757 . 1 1 74 74 SER N N 15 123.733 0.013 . . . . . . . . . . . 6308 1 758 . 1 1 74 74 SER CA C 13 57.568 0.048 . . . . . . . . . . . 6308 1 759 . 1 1 74 74 SER HA H 1 4.417 0.003 . . . . . . . . . . . 6308 1 760 . 1 1 74 74 SER CB C 13 64.534 0.043 . . . . . . . . . . . 6308 1 761 . 1 1 74 74 SER HB2 H 1 3.783 0.005 . . . . . . . . . . . 6308 1 762 . 1 1 74 74 SER HB3 H 1 3.547 0.003 . . . . . . . . . . . 6308 1 763 . 1 1 75 75 GLY H H 1 7.213 0.003 . . . . . . . . . . . 6308 1 764 . 1 1 75 75 GLY N N 15 109.775 0.062 . . . . . . . . . . . 6308 1 765 . 1 1 75 75 GLY CA C 13 44.100 0.054 . . . . . . . . . . . 6308 1 766 . 1 1 75 75 GLY HA2 H 1 3.473 0.005 . . . . . . . . . . . 6308 1 767 . 1 1 75 75 GLY HA3 H 1 3.534 0.023 . . . . . . . . . . . 6308 1 768 . 1 1 76 76 TYR H H 1 8.365 0.006 . . . . . . . . . . . 6308 1 769 . 1 1 76 76 TYR N N 15 117.706 0.049 . . . . . . . . . . . 6308 1 770 . 1 1 76 76 TYR CA C 13 53.516 0.034 . . . . . . . . . . . 6308 1 771 . 1 1 76 76 TYR HA H 1 5.195 0.009 . . . . . . . . . . . 6308 1 772 . 1 1 76 76 TYR CB C 13 40.694 0.009 . . . . . . . . . . . 6308 1 773 . 1 1 76 76 TYR HB2 H 1 2.992 0.002 . . . . . . . . . . . 6308 1 774 . 1 1 76 76 TYR HB3 H 1 2.818 0.002 . . . . . . . . . . . 6308 1 775 . 1 1 76 76 TYR CD1 C 13 57.725 0.000 . . . . . . . . . . . 6308 1 776 . 1 1 76 76 TYR HD1 H 1 6.673 0.003 . . . . . . . . . . . 6308 1 777 . 1 1 76 76 TYR CE1 C 13 42.933 0.000 . . . . . . . . . . . 6308 1 778 . 1 1 76 76 TYR HE1 H 1 6.620 0.001 . . . . . . . . . . . 6308 1 779 . 1 1 77 77 PRO CA C 13 63.220 0.044 . . . . . . . . . . . 6308 1 780 . 1 1 77 77 PRO HA H 1 5.223 0.001 . . . . . . . . . . . 6308 1 781 . 1 1 77 77 PRO CB C 13 34.231 0.046 . . . . . . . . . . . 6308 1 782 . 1 1 77 77 PRO HB2 H 1 2.431 0.006 . . . . . . . . . . . 6308 1 783 . 1 1 77 77 PRO HB3 H 1 1.737 0.002 . . . . . . . . . . . 6308 1 784 . 1 1 77 77 PRO CG C 13 24.435 0.063 . . . . . . . . . . . 6308 1 785 . 1 1 77 77 PRO HG2 H 1 2.010 0.001 . . . . . . . . . . . 6308 1 786 . 1 1 77 77 PRO HG3 H 1 1.738 0.006 . . . . . . . . . . . 6308 1 787 . 1 1 77 77 PRO CD C 13 50.129 0.000 . . . . . . . . . . . 6308 1 788 . 1 1 77 77 PRO HD2 H 1 3.855 0.002 . . . . . . . . . . . 6308 1 789 . 1 1 77 77 PRO HD3 H 1 3.335 0.006 . . . . . . . . . . . 6308 1 790 . 1 1 78 78 THR H H 1 8.954 0.003 . . . . . . . . . . . 6308 1 791 . 1 1 78 78 THR N N 15 118.212 0.018 . . . . . . . . . . . 6308 1 792 . 1 1 78 78 THR CA C 13 63.446 0.079 . . . . . . . . . . . 6308 1 793 . 1 1 78 78 THR HA H 1 4.642 0.000 . . . . . . . . . . . 6308 1 794 . 1 1 78 78 THR CB C 13 72.021 0.067 . . . . . . . . . . . 6308 1 795 . 1 1 78 78 THR HB H 1 4.177 0.005 . . . . . . . . . . . 6308 1 796 . 1 1 78 78 THR HG21 H 1 1.294 0.008 . . . . . . . . . . . 6308 1 797 . 1 1 78 78 THR HG22 H 1 1.294 0.008 . . . . . . . . . . . 6308 1 798 . 1 1 78 78 THR HG23 H 1 1.294 0.008 . . . . . . . . . . . 6308 1 799 . 1 1 79 79 LEU H H 1 9.498 0.003 . . . . . . . . . . . 6308 1 800 . 1 1 79 79 LEU N N 15 131.468 0.010 . . . . . . . . . . . 6308 1 801 . 1 1 79 79 LEU CA C 13 54.716 0.029 . . . . . . . . . . . 6308 1 802 . 1 1 79 79 LEU HA H 1 5.689 0.002 . . . . . . . . . . . 6308 1 803 . 1 1 79 79 LEU CB C 13 44.505 0.024 . . . . . . . . . . . 6308 1 804 . 1 1 79 79 LEU HB2 H 1 2.147 0.004 . . . . . . . . . . . 6308 1 805 . 1 1 79 79 LEU HB3 H 1 1.532 0.009 . . . . . . . . . . . 6308 1 806 . 1 1 79 79 LEU CG C 13 29.567 0.034 . . . . . . . . . . . 6308 1 807 . 1 1 79 79 LEU CD1 C 13 25.636 0.007 . . . . . . . . . . . 6308 1 808 . 1 1 79 79 LEU HD11 H 1 0.912 0.004 . . . . . . . . . . . 6308 1 809 . 1 1 79 79 LEU HD12 H 1 0.912 0.004 . . . . . . . . . . . 6308 1 810 . 1 1 79 79 LEU HD13 H 1 0.912 0.004 . . . . . . . . . . . 6308 1 811 . 1 1 79 79 LEU CD2 C 13 26.600 0.015 . . . . . . . . . . . 6308 1 812 . 1 1 79 79 LEU HD21 H 1 0.826 0.003 . . . . . . . . . . . 6308 1 813 . 1 1 79 79 LEU HD22 H 1 0.826 0.003 . . . . . . . . . . . 6308 1 814 . 1 1 79 79 LEU HD23 H 1 0.826 0.003 . . . . . . . . . . . 6308 1 815 . 1 1 79 79 LEU HG H 1 1.518 0.002 . . . . . . . . . . . 6308 1 816 . 1 1 80 80 LYS H H 1 9.294 0.002 . . . . . . . . . . . 6308 1 817 . 1 1 80 80 LYS N N 15 122.597 0.022 . . . . . . . . . . . 6308 1 818 . 1 1 80 80 LYS CA C 13 55.386 0.056 . . . . . . . . . . . 6308 1 819 . 1 1 80 80 LYS HA H 1 5.000 0.006 . . . . . . . . . . . 6308 1 820 . 1 1 80 80 LYS CB C 13 38.617 0.031 . . . . . . . . . . . 6308 1 821 . 1 1 80 80 LYS HB2 H 1 1.809 0.002 . . . . . . . . . . . 6308 1 822 . 1 1 80 80 LYS HB3 H 1 1.721 0.001 . . . . . . . . . . . 6308 1 823 . 1 1 80 80 LYS CG C 13 26.630 0.057 . . . . . . . . . . . 6308 1 824 . 1 1 80 80 LYS HG2 H 1 1.395 0.011 . . . . . . . . . . . 6308 1 825 . 1 1 80 80 LYS CD C 13 29.193 0.000 . . . . . . . . . . . 6308 1 826 . 1 1 80 80 LYS HD2 H 1 1.543 0.000 . . . . . . . . . . . 6308 1 827 . 1 1 80 80 LYS CE C 13 42.070 0.047 . . . . . . . . . . . 6308 1 828 . 1 1 80 80 LYS HZ1 H 1 2.617 0.000 . . . . . . . . . . . 6308 1 829 . 1 1 80 80 LYS HZ2 H 1 2.617 0.000 . . . . . . . . . . . 6308 1 830 . 1 1 80 80 LYS HZ3 H 1 2.617 0.000 . . . . . . . . . . . 6308 1 831 . 1 1 81 81 ILE H H 1 8.708 0.002 . . . . . . . . . . . 6308 1 832 . 1 1 81 81 ILE N N 15 122.626 0.018 . . . . . . . . . . . 6308 1 833 . 1 1 81 81 ILE CA C 13 60.328 0.007 . . . . . . . . . . . 6308 1 834 . 1 1 81 81 ILE HA H 1 4.643 0.000 . . . . . . . . . . . 6308 1 835 . 1 1 81 81 ILE CB C 13 39.373 0.047 . . . . . . . . . . . 6308 1 836 . 1 1 81 81 ILE HB H 1 1.569 0.000 . . . . . . . . . . . 6308 1 837 . 1 1 81 81 ILE CG2 C 13 18.850 0.007 . . . . . . . . . . . 6308 1 838 . 1 1 81 81 ILE CG1 C 13 29.391 0.006 . . . . . . . . . . . 6308 1 839 . 1 1 81 81 ILE CD1 C 13 13.915 0.002 . . . . . . . . . . . 6308 1 840 . 1 1 81 81 ILE HD11 H 1 0.894 0.001 . . . . . . . . . . . 6308 1 841 . 1 1 81 81 ILE HD12 H 1 0.894 0.001 . . . . . . . . . . . 6308 1 842 . 1 1 81 81 ILE HD13 H 1 0.894 0.001 . . . . . . . . . . . 6308 1 843 . 1 1 81 81 ILE HG12 H 1 0.913 0.007 . . . . . . . . . . . 6308 1 844 . 1 1 81 81 ILE HG21 H 1 0.776 0.003 . . . . . . . . . . . 6308 1 845 . 1 1 81 81 ILE HG22 H 1 0.776 0.003 . . . . . . . . . . . 6308 1 846 . 1 1 81 81 ILE HG23 H 1 0.776 0.003 . . . . . . . . . . . 6308 1 847 . 1 1 82 82 PHE H H 1 9.180 0.002 . . . . . . . . . . . 6308 1 848 . 1 1 82 82 PHE N N 15 126.768 0.021 . . . . . . . . . . . 6308 1 849 . 1 1 82 82 PHE CA C 13 56.705 0.026 . . . . . . . . . . . 6308 1 850 . 1 1 82 82 PHE HA H 1 4.910 0.003 . . . . . . . . . . . 6308 1 851 . 1 1 82 82 PHE CB C 13 42.297 0.046 . . . . . . . . . . . 6308 1 852 . 1 1 82 82 PHE HB2 H 1 2.631 0.004 . . . . . . . . . . . 6308 1 853 . 1 1 82 82 PHE HB3 H 1 2.495 0.001 . . . . . . . . . . . 6308 1 854 . 1 1 82 82 PHE CD1 C 13 56.594 0.000 . . . . . . . . . . . 6308 1 855 . 1 1 82 82 PHE HD1 H 1 6.771 0.000 . . . . . . . . . . . 6308 1 856 . 1 1 82 82 PHE CE1 C 13 55.048 0.000 . . . . . . . . . . . 6308 1 857 . 1 1 82 82 PHE HE1 H 1 6.965 0.004 . . . . . . . . . . . 6308 1 858 . 1 1 83 83 ARG H H 1 9.083 0.004 . . . . . . . . . . . 6308 1 859 . 1 1 83 83 ARG N N 15 122.283 0.033 . . . . . . . . . . . 6308 1 860 . 1 1 83 83 ARG CA C 13 54.779 0.060 . . . . . . . . . . . 6308 1 861 . 1 1 83 83 ARG HA H 1 5.034 0.001 . . . . . . . . . . . 6308 1 862 . 1 1 83 83 ARG CB C 13 33.605 0.071 . . . . . . . . . . . 6308 1 863 . 1 1 83 83 ARG HB2 H 1 1.700 0.002 . . . . . . . . . . . 6308 1 864 . 1 1 83 83 ARG HB3 H 1 1.391 0.018 . . . . . . . . . . . 6308 1 865 . 1 1 83 83 ARG CG C 13 27.982 0.030 . . . . . . . . . . . 6308 1 866 . 1 1 83 83 ARG HG2 H 1 1.438 0.001 . . . . . . . . . . . 6308 1 867 . 1 1 83 83 ARG CD C 13 43.535 0.066 . . . . . . . . . . . 6308 1 868 . 1 1 83 83 ARG HD2 H 1 3.163 0.014 . . . . . . . . . . . 6308 1 869 . 1 1 83 83 ARG HD3 H 1 3.082 0.025 . . . . . . . . . . . 6308 1 870 . 1 1 83 83 ARG NE N 15 120.445 0.000 . . . . . . . . . . . 6308 1 871 . 1 1 83 83 ARG HE H 1 7.295 0.000 . . . . . . . . . . . 6308 1 872 . 1 1 84 84 ASP H H 1 9.409 0.004 . . . . . . . . . . . 6308 1 873 . 1 1 84 84 ASP N N 15 128.000 0.010 . . . . . . . . . . . 6308 1 874 . 1 1 84 84 ASP CA C 13 55.803 0.056 . . . . . . . . . . . 6308 1 875 . 1 1 84 84 ASP HA H 1 4.359 0.006 . . . . . . . . . . . 6308 1 876 . 1 1 84 84 ASP CB C 13 39.897 0.043 . . . . . . . . . . . 6308 1 877 . 1 1 84 84 ASP HB2 H 1 2.910 0.002 . . . . . . . . . . . 6308 1 878 . 1 1 84 84 ASP HB3 H 1 2.632 0.000 . . . . . . . . . . . 6308 1 879 . 1 1 85 85 GLY H H 1 8.967 0.003 . . . . . . . . . . . 6308 1 880 . 1 1 85 85 GLY N N 15 103.006 0.000 . . . . . . . . . . . 6308 1 881 . 1 1 85 85 GLY CA C 13 45.708 0.036 . . . . . . . . . . . 6308 1 882 . 1 1 85 85 GLY HA2 H 1 4.105 0.002 . . . . . . . . . . . 6308 1 883 . 1 1 85 85 GLY HA3 H 1 3.284 0.002 . . . . . . . . . . . 6308 1 884 . 1 1 86 86 GLU H H 1 7.867 0.004 . . . . . . . . . . . 6308 1 885 . 1 1 86 86 GLU N N 15 118.981 0.015 . . . . . . . . . . . 6308 1 886 . 1 1 86 86 GLU CA C 13 54.204 0.049 . . . . . . . . . . . 6308 1 887 . 1 1 86 86 GLU HA H 1 4.811 0.001 . . . . . . . . . . . 6308 1 888 . 1 1 86 86 GLU CB C 13 32.925 0.029 . . . . . . . . . . . 6308 1 889 . 1 1 86 86 GLU HB2 H 1 2.081 0.004 . . . . . . . . . . . 6308 1 890 . 1 1 86 86 GLU HB3 H 1 1.905 0.007 . . . . . . . . . . . 6308 1 891 . 1 1 86 86 GLU CG C 13 36.013 0.005 . . . . . . . . . . . 6308 1 892 . 1 1 86 86 GLU HG2 H 1 2.272 0.013 . . . . . . . . . . . 6308 1 893 . 1 1 86 86 GLU HG3 H 1 2.207 0.000 . . . . . . . . . . . 6308 1 894 . 1 1 87 87 GLU H H 1 8.970 0.002 . . . . . . . . . . . 6308 1 895 . 1 1 87 87 GLU N N 15 125.180 0.014 . . . . . . . . . . . 6308 1 896 . 1 1 87 87 GLU CA C 13 58.754 0.025 . . . . . . . . . . . 6308 1 897 . 1 1 87 87 GLU HA H 1 2.896 0.005 . . . . . . . . . . . 6308 1 898 . 1 1 87 87 GLU CB C 13 29.824 0.047 . . . . . . . . . . . 6308 1 899 . 1 1 87 87 GLU HB2 H 1 1.875 0.004 . . . . . . . . . . . 6308 1 900 . 1 1 87 87 GLU HB3 H 1 1.679 0.000 . . . . . . . . . . . 6308 1 901 . 1 1 87 87 GLU CG C 13 37.023 0.009 . . . . . . . . . . . 6308 1 902 . 1 1 87 87 GLU HG2 H 1 1.823 0.000 . . . . . . . . . . . 6308 1 903 . 1 1 87 87 GLU HG3 H 1 1.743 0.000 . . . . . . . . . . . 6308 1 904 . 1 1 88 88 ALA H H 1 9.094 0.005 . . . . . . . . . . . 6308 1 905 . 1 1 88 88 ALA N N 15 130.401 0.015 . . . . . . . . . . . 6308 1 906 . 1 1 88 88 ALA CA C 13 51.602 0.040 . . . . . . . . . . . 6308 1 907 . 1 1 88 88 ALA HA H 1 4.567 0.003 . . . . . . . . . . . 6308 1 908 . 1 1 88 88 ALA CB C 13 20.056 0.015 . . . . . . . . . . . 6308 1 909 . 1 1 88 88 ALA HB1 H 1 1.154 0.002 . . . . . . . . . . . 6308 1 910 . 1 1 88 88 ALA HB2 H 1 1.154 0.002 . . . . . . . . . . . 6308 1 911 . 1 1 88 88 ALA HB3 H 1 1.154 0.002 . . . . . . . . . . . 6308 1 912 . 1 1 89 89 GLY H H 1 7.605 0.008 . . . . . . . . . . . 6308 1 913 . 1 1 89 89 GLY N N 15 106.886 0.101 . . . . . . . . . . . 6308 1 914 . 1 1 89 89 GLY CA C 13 44.721 0.076 . . . . . . . . . . . 6308 1 915 . 1 1 89 89 GLY HA2 H 1 4.277 0.001 . . . . . . . . . . . 6308 1 916 . 1 1 89 89 GLY HA3 H 1 3.825 0.004 . . . . . . . . . . . 6308 1 917 . 1 1 90 90 ALA H H 1 8.413 0.001 . . . . . . . . . . . 6308 1 918 . 1 1 90 90 ALA N N 15 121.338 0.006 . . . . . . . . . . . 6308 1 919 . 1 1 90 90 ALA CA C 13 51.709 0.016 . . . . . . . . . . . 6308 1 920 . 1 1 90 90 ALA HA H 1 4.717 0.014 . . . . . . . . . . . 6308 1 921 . 1 1 90 90 ALA CB C 13 20.291 0.011 . . . . . . . . . . . 6308 1 922 . 1 1 90 90 ALA HB1 H 1 1.339 0.004 . . . . . . . . . . . 6308 1 923 . 1 1 90 90 ALA HB2 H 1 1.339 0.004 . . . . . . . . . . . 6308 1 924 . 1 1 90 90 ALA HB3 H 1 1.339 0.004 . . . . . . . . . . . 6308 1 925 . 1 1 91 91 TYR H H 1 8.084 0.003 . . . . . . . . . . . 6308 1 926 . 1 1 91 91 TYR N N 15 120.164 0.039 . . . . . . . . . . . 6308 1 927 . 1 1 91 91 TYR CA C 13 57.740 0.056 . . . . . . . . . . . 6308 1 928 . 1 1 91 91 TYR HA H 1 4.526 0.001 . . . . . . . . . . . 6308 1 929 . 1 1 91 91 TYR CB C 13 38.907 0.024 . . . . . . . . . . . 6308 1 930 . 1 1 91 91 TYR HB2 H 1 2.679 0.002 . . . . . . . . . . . 6308 1 931 . 1 1 91 91 TYR HB3 H 1 2.527 0.001 . . . . . . . . . . . 6308 1 932 . 1 1 91 91 TYR CD1 C 13 57.476 0.000 . . . . . . . . . . . 6308 1 933 . 1 1 91 91 TYR HD1 H 1 6.707 0.005 . . . . . . . . . . . 6308 1 934 . 1 1 91 91 TYR CE1 C 13 42.860 0.000 . . . . . . . . . . . 6308 1 935 . 1 1 91 91 TYR HE1 H 1 6.284 0.002 . . . . . . . . . . . 6308 1 936 . 1 1 92 92 ASP H H 1 8.444 0.003 . . . . . . . . . . . 6308 1 937 . 1 1 92 92 ASP N N 15 130.543 0.016 . . . . . . . . . . . 6308 1 938 . 1 1 92 92 ASP CA C 13 53.160 0.037 . . . . . . . . . . . 6308 1 939 . 1 1 92 92 ASP HA H 1 4.619 0.030 . . . . . . . . . . . 6308 1 940 . 1 1 92 92 ASP CB C 13 41.473 0.035 . . . . . . . . . . . 6308 1 941 . 1 1 92 92 ASP HB2 H 1 2.466 0.006 . . . . . . . . . . . 6308 1 942 . 1 1 92 92 ASP HB3 H 1 2.418 0.007 . . . . . . . . . . . 6308 1 943 . 1 1 94 94 PRO CA C 13 62.798 0.000 . . . . . . . . . . . 6308 1 944 . 1 1 94 94 PRO HA H 1 4.365 0.000 . . . . . . . . . . . 6308 1 945 . 1 1 94 94 PRO CB C 13 32.578 0.052 . . . . . . . . . . . 6308 1 946 . 1 1 94 94 PRO HB2 H 1 2.363 0.004 . . . . . . . . . . . 6308 1 947 . 1 1 94 94 PRO HB3 H 1 1.787 0.000 . . . . . . . . . . . 6308 1 948 . 1 1 94 94 PRO CG C 13 27.686 0.000 . . . . . . . . . . . 6308 1 949 . 1 1 94 94 PRO HG2 H 1 1.954 0.000 . . . . . . . . . . . 6308 1 950 . 1 1 94 94 PRO CD C 13 49.712 0.025 . . . . . . . . . . . 6308 1 951 . 1 1 94 94 PRO HD2 H 1 3.460 0.000 . . . . . . . . . . . 6308 1 952 . 1 1 94 94 PRO HD3 H 1 3.216 0.003 . . . . . . . . . . . 6308 1 953 . 1 1 95 95 ARG H H 1 9.251 0.005 . . . . . . . . . . . 6308 1 954 . 1 1 95 95 ARG N N 15 127.788 0.044 . . . . . . . . . . . 6308 1 955 . 1 1 95 95 ARG CA C 13 55.800 0.029 . . . . . . . . . . . 6308 1 956 . 1 1 95 95 ARG HA H 1 4.308 0.053 . . . . . . . . . . . 6308 1 957 . 1 1 95 95 ARG CB C 13 28.313 0.060 . . . . . . . . . . . 6308 1 958 . 1 1 95 95 ARG HB2 H 1 2.035 0.004 . . . . . . . . . . . 6308 1 959 . 1 1 95 95 ARG HB3 H 1 1.716 0.004 . . . . . . . . . . . 6308 1 960 . 1 1 95 95 ARG CG C 13 29.289 0.063 . . . . . . . . . . . 6308 1 961 . 1 1 95 95 ARG HG2 H 1 1.505 0.004 . . . . . . . . . . . 6308 1 962 . 1 1 95 95 ARG CD C 13 44.059 0.035 . . . . . . . . . . . 6308 1 963 . 1 1 95 95 ARG HD2 H 1 3.260 0.001 . . . . . . . . . . . 6308 1 964 . 1 1 95 95 ARG HD3 H 1 3.097 0.000 . . . . . . . . . . . 6308 1 965 . 1 1 95 95 ARG NE N 15 118.153 2.511 . . . . . . . . . . . 6308 1 966 . 1 1 95 95 ARG HE H 1 7.583 0.004 . . . . . . . . . . . 6308 1 967 . 1 1 96 96 THR H H 1 7.484 0.001 . . . . . . . . . . . 6308 1 968 . 1 1 96 96 THR N N 15 107.280 0.012 . . . . . . . . . . . 6308 1 969 . 1 1 96 96 THR CA C 13 58.253 0.119 . . . . . . . . . . . 6308 1 970 . 1 1 96 96 THR HA H 1 4.391 0.001 . . . . . . . . . . . 6308 1 971 . 1 1 96 96 THR CB C 13 71.841 0.042 . . . . . . . . . . . 6308 1 972 . 1 1 96 96 THR HB H 1 4.440 0.005 . . . . . . . . . . . 6308 1 973 . 1 1 96 96 THR CG2 C 13 22.032 0.079 . . . . . . . . . . . 6308 1 974 . 1 1 96 96 THR HG21 H 1 1.079 0.006 . . . . . . . . . . . 6308 1 975 . 1 1 96 96 THR HG22 H 1 1.079 0.006 . . . . . . . . . . . 6308 1 976 . 1 1 96 96 THR HG23 H 1 1.079 0.006 . . . . . . . . . . . 6308 1 977 . 1 1 97 97 ALA H H 1 10.038 0.004 . . . . . . . . . . . 6308 1 978 . 1 1 97 97 ALA N N 15 126.537 0.015 . . . . . . . . . . . 6308 1 979 . 1 1 97 97 ALA CA C 13 56.334 0.035 . . . . . . . . . . . 6308 1 980 . 1 1 97 97 ALA HA H 1 3.880 0.002 . . . . . . . . . . . 6308 1 981 . 1 1 97 97 ALA CB C 13 18.717 0.036 . . . . . . . . . . . 6308 1 982 . 1 1 97 97 ALA HB1 H 1 1.461 0.000 . . . . . . . . . . . 6308 1 983 . 1 1 97 97 ALA HB2 H 1 1.461 0.000 . . . . . . . . . . . 6308 1 984 . 1 1 97 97 ALA HB3 H 1 1.461 0.000 . . . . . . . . . . . 6308 1 985 . 1 1 98 98 ASP H H 1 8.608 0.002 . . . . . . . . . . . 6308 1 986 . 1 1 98 98 ASP N N 15 114.331 0.019 . . . . . . . . . . . 6308 1 987 . 1 1 98 98 ASP CA C 13 57.398 0.048 . . . . . . . . . . . 6308 1 988 . 1 1 98 98 ASP HA H 1 4.159 0.001 . . . . . . . . . . . 6308 1 989 . 1 1 98 98 ASP CB C 13 40.558 0.041 . . . . . . . . . . . 6308 1 990 . 1 1 98 98 ASP HB2 H 1 2.580 0.002 . . . . . . . . . . . 6308 1 991 . 1 1 98 98 ASP HB3 H 1 2.401 0.002 . . . . . . . . . . . 6308 1 992 . 1 1 99 99 GLY H H 1 8.253 0.006 . . . . . . . . . . . 6308 1 993 . 1 1 99 99 GLY N N 15 109.492 0.085 . . . . . . . . . . . 6308 1 994 . 1 1 99 99 GLY CA C 13 47.200 0.042 . . . . . . . . . . . 6308 1 995 . 1 1 99 99 GLY HA2 H 1 3.795 0.000 . . . . . . . . . . . 6308 1 996 . 1 1 99 99 GLY HA3 H 1 3.484 0.004 . . . . . . . . . . . 6308 1 997 . 1 1 100 100 ILE H H 1 8.456 0.006 . . . . . . . . . . . 6308 1 998 . 1 1 100 100 ILE N N 15 123.762 0.044 . . . . . . . . . . . 6308 1 999 . 1 1 100 100 ILE CA C 13 65.716 0.032 . . . . . . . . . . . 6308 1 1000 . 1 1 100 100 ILE HA H 1 3.473 0.005 . . . . . . . . . . . 6308 1 1001 . 1 1 100 100 ILE CB C 13 39.036 0.051 . . . . . . . . . . . 6308 1 1002 . 1 1 100 100 ILE HB H 1 1.479 0.001 . . . . . . . . . . . 6308 1 1003 . 1 1 100 100 ILE CG2 C 13 18.314 0.054 . . . . . . . . . . . 6308 1 1004 . 1 1 100 100 ILE CG1 C 13 29.527 0.000 . . . . . . . . . . . 6308 1 1005 . 1 1 100 100 ILE HG12 H 1 1.983 0.000 . . . . . . . . . . . 6308 1 1006 . 1 1 100 100 ILE HG13 H 1 0.328 0.000 . . . . . . . . . . . 6308 1 1007 . 1 1 100 100 ILE CD1 C 13 13.118 0.000 . . . . . . . . . . . 6308 1 1008 . 1 1 100 100 ILE HD11 H 1 0.482 0.000 . . . . . . . . . . . 6308 1 1009 . 1 1 100 100 ILE HD12 H 1 0.482 0.000 . . . . . . . . . . . 6308 1 1010 . 1 1 100 100 ILE HD13 H 1 0.482 0.000 . . . . . . . . . . . 6308 1 1011 . 1 1 100 100 ILE HG21 H 1 0.393 0.006 . . . . . . . . . . . 6308 1 1012 . 1 1 100 100 ILE HG22 H 1 0.393 0.006 . . . . . . . . . . . 6308 1 1013 . 1 1 100 100 ILE HG23 H 1 0.393 0.006 . . . . . . . . . . . 6308 1 1014 . 1 1 101 101 VAL H H 1 8.373 0.002 . . . . . . . . . . . 6308 1 1015 . 1 1 101 101 VAL N N 15 117.513 0.036 . . . . . . . . . . . 6308 1 1016 . 1 1 101 101 VAL CA C 13 67.180 0.027 . . . . . . . . . . . 6308 1 1017 . 1 1 101 101 VAL HA H 1 3.421 0.002 . . . . . . . . . . . 6308 1 1018 . 1 1 101 101 VAL CB C 13 31.863 0.041 . . . . . . . . . . . 6308 1 1019 . 1 1 101 101 VAL HB H 1 2.015 0.005 . . . . . . . . . . . 6308 1 1020 . 1 1 101 101 VAL CG1 C 13 24.140 0.023 . . . . . . . . . . . 6308 1 1021 . 1 1 101 101 VAL HG11 H 1 0.922 0.003 . . . . . . . . . . . 6308 1 1022 . 1 1 101 101 VAL HG12 H 1 0.922 0.003 . . . . . . . . . . . 6308 1 1023 . 1 1 101 101 VAL HG13 H 1 0.922 0.003 . . . . . . . . . . . 6308 1 1024 . 1 1 101 101 VAL CG2 C 13 21.433 0.005 . . . . . . . . . . . 6308 1 1025 . 1 1 101 101 VAL HG21 H 1 0.790 0.008 . . . . . . . . . . . 6308 1 1026 . 1 1 101 101 VAL HG22 H 1 0.790 0.008 . . . . . . . . . . . 6308 1 1027 . 1 1 101 101 VAL HG23 H 1 0.790 0.008 . . . . . . . . . . . 6308 1 1028 . 1 1 102 102 SER H H 1 7.983 0.004 . . . . . . . . . . . 6308 1 1029 . 1 1 102 102 SER N N 15 112.104 0.010 . . . . . . . . . . . 6308 1 1030 . 1 1 102 102 SER CA C 13 61.766 0.027 . . . . . . . . . . . 6308 1 1031 . 1 1 102 102 SER HA H 1 4.043 0.001 . . . . . . . . . . . 6308 1 1032 . 1 1 102 102 SER CB C 13 63.009 0.109 . . . . . . . . . . . 6308 1 1033 . 1 1 102 102 SER HB2 H 1 3.953 0.003 . . . . . . . . . . . 6308 1 1034 . 1 1 103 103 HIS H H 1 8.264 0.002 . . . . . . . . . . . 6308 1 1035 . 1 1 103 103 HIS N N 15 120.115 0.019 . . . . . . . . . . . 6308 1 1036 . 1 1 103 103 HIS CA C 13 60.502 0.007 . . . . . . . . . . . 6308 1 1037 . 1 1 103 103 HIS HA H 1 4.198 0.004 . . . . . . . . . . . 6308 1 1038 . 1 1 103 103 HIS CB C 13 32.031 0.132 . . . . . . . . . . . 6308 1 1039 . 1 1 103 103 HIS HB2 H 1 3.415 0.004 . . . . . . . . . . . 6308 1 1040 . 1 1 103 103 HIS HB3 H 1 3.208 0.000 . . . . . . . . . . . 6308 1 1041 . 1 1 103 103 HIS CD2 C 13 44.033 0.000 . . . . . . . . . . . 6308 1 1042 . 1 1 103 103 HIS HD2 H 1 6.716 0.002 . . . . . . . . . . . 6308 1 1043 . 1 1 104 104 LEU H H 1 8.459 0.012 . . . . . . . . . . . 6308 1 1044 . 1 1 104 104 LEU N N 15 118.463 0.012 . . . . . . . . . . . 6308 1 1045 . 1 1 104 104 LEU CA C 13 56.970 0.096 . . . . . . . . . . . 6308 1 1046 . 1 1 104 104 LEU HA H 1 4.044 0.010 . . . . . . . . . . . 6308 1 1047 . 1 1 104 104 LEU CB C 13 40.558 0.097 . . . . . . . . . . . 6308 1 1048 . 1 1 104 104 LEU HB2 H 1 1.959 0.002 . . . . . . . . . . . 6308 1 1049 . 1 1 104 104 LEU HB3 H 1 1.248 0.003 . . . . . . . . . . . 6308 1 1050 . 1 1 104 104 LEU CG C 13 27.924 0.024 . . . . . . . . . . . 6308 1 1051 . 1 1 104 104 LEU CD1 C 13 22.903 0.000 . . . . . . . . . . . 6308 1 1052 . 1 1 104 104 LEU HD11 H 1 0.820 0.003 . . . . . . . . . . . 6308 1 1053 . 1 1 104 104 LEU HD12 H 1 0.820 0.003 . . . . . . . . . . . 6308 1 1054 . 1 1 104 104 LEU HD13 H 1 0.820 0.003 . . . . . . . . . . . 6308 1 1055 . 1 1 104 104 LEU CD2 C 13 26.699 0.000 . . . . . . . . . . . 6308 1 1056 . 1 1 104 104 LEU HD21 H 1 0.724 0.007 . . . . . . . . . . . 6308 1 1057 . 1 1 104 104 LEU HD22 H 1 0.724 0.007 . . . . . . . . . . . 6308 1 1058 . 1 1 104 104 LEU HD23 H 1 0.724 0.007 . . . . . . . . . . . 6308 1 1059 . 1 1 104 104 LEU HG H 1 1.833 0.006 . . . . . . . . . . . 6308 1 1060 . 1 1 105 105 LYS H H 1 8.447 0.009 . . . . . . . . . . . 6308 1 1061 . 1 1 105 105 LYS N N 15 118.458 0.020 . . . . . . . . . . . 6308 1 1062 . 1 1 105 105 LYS CA C 13 60.507 0.050 . . . . . . . . . . . 6308 1 1063 . 1 1 105 105 LYS HA H 1 3.794 0.005 . . . . . . . . . . . 6308 1 1064 . 1 1 105 105 LYS CB C 13 32.292 0.023 . . . . . . . . . . . 6308 1 1065 . 1 1 105 105 LYS HB2 H 1 1.804 0.008 . . . . . . . . . . . 6308 1 1066 . 1 1 105 105 LYS HB3 H 1 1.746 0.000 . . . . . . . . . . . 6308 1 1067 . 1 1 105 105 LYS CG C 13 26.897 0.089 . . . . . . . . . . . 6308 1 1068 . 1 1 105 105 LYS HG2 H 1 1.610 0.000 . . . . . . . . . . . 6308 1 1069 . 1 1 105 105 LYS HG3 H 1 1.204 0.009 . . . . . . . . . . . 6308 1 1070 . 1 1 105 105 LYS CD C 13 29.676 0.071 . . . . . . . . . . . 6308 1 1071 . 1 1 105 105 LYS HD2 H 1 1.541 0.012 . . . . . . . . . . . 6308 1 1072 . 1 1 105 105 LYS CE C 13 41.678 0.125 . . . . . . . . . . . 6308 1 1073 . 1 1 105 105 LYS HE2 H 1 2.791 0.000 . . . . . . . . . . . 6308 1 1074 . 1 1 105 105 LYS HE3 H 1 2.764 0.012 . . . . . . . . . . . 6308 1 1075 . 1 1 106 106 LYS H H 1 7.210 0.002 . . . . . . . . . . . 6308 1 1076 . 1 1 106 106 LYS N N 15 117.803 0.018 . . . . . . . . . . . 6308 1 1077 . 1 1 106 106 LYS CA C 13 58.589 0.086 . . . . . . . . . . . 6308 1 1078 . 1 1 106 106 LYS HA H 1 4.047 0.020 . . . . . . . . . . . 6308 1 1079 . 1 1 106 106 LYS CB C 13 32.275 0.024 . . . . . . . . . . . 6308 1 1080 . 1 1 106 106 LYS HB2 H 1 1.815 0.000 . . . . . . . . . . . 6308 1 1081 . 1 1 106 106 LYS HB3 H 1 1.583 0.004 . . . . . . . . . . . 6308 1 1082 . 1 1 106 106 LYS CG C 13 25.095 0.071 . . . . . . . . . . . 6308 1 1083 . 1 1 106 106 LYS HG2 H 1 1.443 0.002 . . . . . . . . . . . 6308 1 1084 . 1 1 106 106 LYS HG3 H 1 1.335 0.004 . . . . . . . . . . . 6308 1 1085 . 1 1 106 106 LYS CD C 13 29.269 0.053 . . . . . . . . . . . 6308 1 1086 . 1 1 106 106 LYS HD2 H 1 1.584 0.002 . . . . . . . . . . . 6308 1 1087 . 1 1 106 106 LYS CE C 13 42.167 0.000 . . . . . . . . . . . 6308 1 1088 . 1 1 106 106 LYS HZ1 H 1 2.869 0.000 . . . . . . . . . . . 6308 1 1089 . 1 1 106 106 LYS HZ2 H 1 2.869 0.000 . . . . . . . . . . . 6308 1 1090 . 1 1 106 106 LYS HZ3 H 1 2.869 0.000 . . . . . . . . . . . 6308 1 1091 . 1 1 107 107 GLN H H 1 7.597 0.002 . . . . . . . . . . . 6308 1 1092 . 1 1 107 107 GLN N N 15 117.268 0.010 . . . . . . . . . . . 6308 1 1093 . 1 1 107 107 GLN CA C 13 57.008 0.009 . . . . . . . . . . . 6308 1 1094 . 1 1 107 107 GLN HA H 1 4.037 0.002 . . . . . . . . . . . 6308 1 1095 . 1 1 107 107 GLN CB C 13 29.099 0.034 . . . . . . . . . . . 6308 1 1096 . 1 1 107 107 GLN HB2 H 1 2.058 0.006 . . . . . . . . . . . 6308 1 1097 . 1 1 107 107 GLN HB3 H 1 1.885 0.006 . . . . . . . . . . . 6308 1 1098 . 1 1 107 107 GLN CG C 13 33.759 0.005 . . . . . . . . . . . 6308 1 1099 . 1 1 107 107 GLN HG2 H 1 2.235 0.002 . . . . . . . . . . . 6308 1 1100 . 1 1 107 107 GLN HG3 H 1 2.159 0.002 . . . . . . . . . . . 6308 1 1101 . 1 1 107 107 GLN NE2 N 15 110.944 0.000 . . . . . . . . . . . 6308 1 1102 . 1 1 107 107 GLN HE21 H 1 7.025 0.000 . . . . . . . . . . . 6308 1 1103 . 1 1 107 107 GLN HE22 H 1 6.620 0.000 . . . . . . . . . . . 6308 1 1104 . 1 1 108 108 ALA H H 1 7.813 0.008 . . . . . . . . . . . 6308 1 1105 . 1 1 108 108 ALA N N 15 121.155 0.011 . . . . . . . . . . . 6308 1 1106 . 1 1 108 108 ALA CA C 13 53.056 0.038 . . . . . . . . . . . 6308 1 1107 . 1 1 108 108 ALA HA H 1 4.138 0.004 . . . . . . . . . . . 6308 1 1108 . 1 1 108 108 ALA CB C 13 19.196 0.026 . . . . . . . . . . . 6308 1 1109 . 1 1 108 108 ALA HB1 H 1 1.270 0.005 . . . . . . . . . . . 6308 1 1110 . 1 1 108 108 ALA HB2 H 1 1.270 0.005 . . . . . . . . . . . 6308 1 1111 . 1 1 108 108 ALA HB3 H 1 1.270 0.005 . . . . . . . . . . . 6308 1 1112 . 1 1 109 109 GLY H H 1 7.618 0.001 . . . . . . . . . . . 6308 1 1113 . 1 1 109 109 GLY N N 15 106.623 0.019 . . . . . . . . . . . 6308 1 1114 . 1 1 109 109 GLY CA C 13 44.924 0.042 . . . . . . . . . . . 6308 1 1115 . 1 1 109 109 GLY HA2 H 1 4.038 0.000 . . . . . . . . . . . 6308 1 1116 . 1 1 109 109 GLY HA3 H 1 4.001 0.000 . . . . . . . . . . . 6308 1 1117 . 1 1 110 110 PRO CA C 13 63.236 0.010 . . . . . . . . . . . 6308 1 1118 . 1 1 110 110 PRO HA H 1 4.362 0.009 . . . . . . . . . . . 6308 1 1119 . 1 1 110 110 PRO CB C 13 32.234 0.057 . . . . . . . . . . . 6308 1 1120 . 1 1 110 110 PRO HB2 H 1 2.207 0.007 . . . . . . . . . . . 6308 1 1121 . 1 1 110 110 PRO HB3 H 1 1.882 0.006 . . . . . . . . . . . 6308 1 1122 . 1 1 110 110 PRO CG C 13 27.267 0.093 . . . . . . . . . . . 6308 1 1123 . 1 1 110 110 PRO HG2 H 1 1.935 0.002 . . . . . . . . . . . 6308 1 1124 . 1 1 110 110 PRO CD C 13 49.891 0.012 . . . . . . . . . . . 6308 1 1125 . 1 1 110 110 PRO HD2 H 1 3.870 0.000 . . . . . . . . . . . 6308 1 1126 . 1 1 110 110 PRO HD3 H 1 3.589 0.000 . . . . . . . . . . . 6308 1 1127 . 1 1 111 111 ALA H H 1 8.302 0.003 . . . . . . . . . . . 6308 1 1128 . 1 1 111 111 ALA N N 15 123.935 0.009 . . . . . . . . . . . 6308 1 1129 . 1 1 111 111 ALA CA C 13 52.564 0.032 . . . . . . . . . . . 6308 1 1130 . 1 1 111 111 ALA HA H 1 4.292 0.004 . . . . . . . . . . . 6308 1 1131 . 1 1 111 111 ALA CB C 13 19.405 0.033 . . . . . . . . . . . 6308 1 1132 . 1 1 111 111 ALA HB1 H 1 1.337 0.003 . . . . . . . . . . . 6308 1 1133 . 1 1 111 111 ALA HB2 H 1 1.337 0.003 . . . . . . . . . . . 6308 1 1134 . 1 1 111 111 ALA HB3 H 1 1.337 0.003 . . . . . . . . . . . 6308 1 1135 . 1 1 112 112 SER H H 1 8.159 0.003 . . . . . . . . . . . 6308 1 1136 . 1 1 112 112 SER N N 15 115.572 0.010 . . . . . . . . . . . 6308 1 1137 . 1 1 112 112 SER CA C 13 58.324 0.050 . . . . . . . . . . . 6308 1 1138 . 1 1 112 112 SER HA H 1 4.344 0.037 . . . . . . . . . . . 6308 1 1139 . 1 1 112 112 SER CB C 13 64.059 0.052 . . . . . . . . . . . 6308 1 1140 . 1 1 112 112 SER HB2 H 1 3.737 0.036 . . . . . . . . . . . 6308 1 1141 . 1 1 113 113 VAL H H 1 7.606 0.002 . . . . . . . . . . . 6308 1 1142 . 1 1 113 113 VAL N N 15 125.240 0.015 . . . . . . . . . . . 6308 1 1143 . 1 1 113 113 VAL CA C 13 63.665 0.044 . . . . . . . . . . . 6308 1 1144 . 1 1 113 113 VAL HA H 1 3.987 0.002 . . . . . . . . . . . 6308 1 1145 . 1 1 113 113 VAL CB C 13 33.401 0.021 . . . . . . . . . . . 6308 1 1146 . 1 1 113 113 VAL HB H 1 2.020 0.004 . . . . . . . . . . . 6308 1 1147 . 1 1 113 113 VAL CG1 C 13 21.716 0.003 . . . . . . . . . . . 6308 1 1148 . 1 1 113 113 VAL HG11 H 1 0.816 0.006 . . . . . . . . . . . 6308 1 1149 . 1 1 113 113 VAL HG12 H 1 0.816 0.006 . . . . . . . . . . . 6308 1 1150 . 1 1 113 113 VAL HG13 H 1 0.816 0.006 . . . . . . . . . . . 6308 1 stop_ save_