data_5251 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5251 _Entry.Title ; Complete backbone and partial side chain 1H, 15N and 13C assignments for human lymphotactin at 45 C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-01-08 _Entry.Accession_date 2002-01-09 _Entry.Last_release_date 2002-01-09 _Entry.Original_release_date 2002-01-09 _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 E. Kuloglu . Sonay . . 5251 2 Darrell McCaslin . R. . . 5251 3 John Markley . L. . . 5251 4 Brian Volkman . F. . . 5251 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5251 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 262 5251 '15N chemical shifts' 86 5251 '1H chemical shifts' 313 5251 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-06-13 . original BMRB . 5251 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5251 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22001373 _Citation.DOI . _Citation.PubMed_ID 11889129 _Citation.Full_citation . _Citation.Title ; Structural Rearrangement of Human Lymphotactin, a C Chemokine, under Physiological Solution Conditions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 277 _Citation.Journal_issue 20 _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 17863 _Citation.Page_last 17870 _Citation.Year 2002 _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 E. Kuloglu . Sonay . . 5251 1 2 Darrell McCaslin . R. . . 5251 1 3 John Markley . L. . . 5251 1 4 Brian Volkman . F. . . 5251 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 5251 1 chemokine 5251 1 'conformational change' 5251 1 lymphotactin 5251 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ltn _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ltn _Assembly.Entry_ID 5251 _Assembly.ID 1 _Assembly.Name lymphotactin _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 'all disulfide bound' _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 dimer 5251 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 'lymphotactin, chain A' 1 $lymphotactin . . . native . . 1 . . 5251 1 2 'lymphotactin, chain B' 1 $lymphotactin . . . native . . 1 . . 5251 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 11 11 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . . . 5251 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID ltn abbreviation 5251 1 lymphotactin system 5251 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lymphotactin _Entity.Sf_category entity _Entity.Sf_framecode lymphotactin _Entity.Entry_ID 5251 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name lymphotactin _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 ; VGSEVSDKRTCVSLTTQRLP VSRIKTYTITEGSLRAVIFI TKRGLKVCADPQATWVRDVV RSMDRKSNTRNNMIQTKPTG TQQSTNTAVTLTG ; _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 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10254 _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 . no BMRB 15215 . XCL1 . . . . . 100.00 93 100.00 100.00 5.51e-46 . . . . 5251 1 . no BMRB 5042 . 'human lymphotactin' . . . . . 100.00 93 100.00 100.00 5.51e-46 . . . . 5251 1 . no PDB 1J8I . 'Solution Structure Of Human Lymphotactin' . . . . . 98.92 93 100.00 100.00 1.52e-45 . . . . 5251 1 . no PDB 1J9O . 'Solution Structure Of Human Lymphotactin' . . . . . 98.92 93 100.00 100.00 1.52e-45 . . . . 5251 1 . no PDB 2JP1 . 'Solution Structure Of The Alternative Conformation Of Xcl1LYMPHOTACTIN' . . . . . 100.00 93 100.00 100.00 5.51e-46 . . . . 5251 1 . no PDB 2NYZ . 'Viral Chemokine Binding Protein M3 From Murine Gammaherpesvirus68 In Complex With The C- Chemokine Xcl1' . . . . . 100.00 93 100.00 100.00 5.51e-46 . . . . 5251 1 . no DBJ BAA07825 . 'cytokine [Homo sapiens]' . . . . . 100.00 114 100.00 100.00 2.85e-46 . . . . 5251 1 . no DBJ BAA09859 . 'SCM-1alpha precursor [Homo sapiens]' . . . . . 100.00 114 100.00 100.00 2.85e-46 . . . . 5251 1 . no EMBL CAA60198 . 'CD8+T cell specific protein [Homo sapiens]' . . . . . 100.00 114 100.00 100.00 2.85e-46 . . . . 5251 1 . no EMBL CAB46691 . 'chemokine (C motif) ligand 1 [Homo sapiens]' . . . . . 100.00 114 100.00 100.00 2.85e-46 . . . . 5251 1 . no GenBank AAC50164 . 'lymphotactin precursor' . . . . . 100.00 114 100.00 100.00 2.85e-46 . . . . 5251 1 . no GenBank AAH69817 . 'Chemokine (C motif) ligand 1 [Homo sapiens]' . . . . . 100.00 114 100.00 100.00 2.85e-46 . . . . 5251 1 . no GenBank AAH70309 . 'Chemokine (C motif) ligand 1 [Homo sapiens]' . . . . . 100.00 114 100.00 100.00 2.85e-46 . . . . 5251 1 . no GenBank EAW90827 . 'chemokine (C motif) ligand 2 [Homo sapiens]' . . . . . 100.00 114 100.00 100.00 2.85e-46 . . . . 5251 1 . no GenBank EAW90828 . 'chemokine (C motif) ligand 1 [Homo sapiens]' . . . . . 100.00 114 100.00 100.00 2.85e-46 . . . . 5251 1 . no REF NP_002986 . 'chemokine (C motif) ligand 1 [Homo sapiens]' . . . . . 100.00 114 100.00 100.00 2.85e-46 . . . . 5251 1 . no REF XP_524955 . 'PREDICTED: similar to CD8+T cell specific protein [Pan troglodytes]' . . . . . 100.00 114 100.00 100.00 3.85e-46 . . . . 5251 1 . no SWISS-PROT P47992 . ; Lymphotactin precursor (C motif chemokine 1) (Cytokine SCM-1) (ATAC) (Lymphotaxin) (SCM-1-alpha) (Small-inducible cytokine C1) (XC chemokine ligand 1) ; . . . . . 100.00 114 100.00 100.00 2.85e-46 . . . . 5251 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ltn abbreviation 5251 1 lymphotactin common 5251 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 . VAL . 5251 1 2 . GLY . 5251 1 3 . SER . 5251 1 4 . GLU . 5251 1 5 . VAL . 5251 1 6 . SER . 5251 1 7 . ASP . 5251 1 8 . LYS . 5251 1 9 . ARG . 5251 1 10 . THR . 5251 1 11 . CYS . 5251 1 12 . VAL . 5251 1 13 . SER . 5251 1 14 . LEU . 5251 1 15 . THR . 5251 1 16 . THR . 5251 1 17 . GLN . 5251 1 18 . ARG . 5251 1 19 . LEU . 5251 1 20 . PRO . 5251 1 21 . VAL . 5251 1 22 . SER . 5251 1 23 . ARG . 5251 1 24 . ILE . 5251 1 25 . LYS . 5251 1 26 . THR . 5251 1 27 . TYR . 5251 1 28 . THR . 5251 1 29 . ILE . 5251 1 30 . THR . 5251 1 31 . GLU . 5251 1 32 . GLY . 5251 1 33 . SER . 5251 1 34 . LEU . 5251 1 35 . ARG . 5251 1 36 . ALA . 5251 1 37 . VAL . 5251 1 38 . ILE . 5251 1 39 . PHE . 5251 1 40 . ILE . 5251 1 41 . THR . 5251 1 42 . LYS . 5251 1 43 . ARG . 5251 1 44 . GLY . 5251 1 45 . LEU . 5251 1 46 . LYS . 5251 1 47 . VAL . 5251 1 48 . CYS . 5251 1 49 . ALA . 5251 1 50 . ASP . 5251 1 51 . PRO . 5251 1 52 . GLN . 5251 1 53 . ALA . 5251 1 54 . THR . 5251 1 55 . TRP . 5251 1 56 . VAL . 5251 1 57 . ARG . 5251 1 58 . ASP . 5251 1 59 . VAL . 5251 1 60 . VAL . 5251 1 61 . ARG . 5251 1 62 . SER . 5251 1 63 . MET . 5251 1 64 . ASP . 5251 1 65 . ARG . 5251 1 66 . LYS . 5251 1 67 . SER . 5251 1 68 . ASN . 5251 1 69 . THR . 5251 1 70 . ARG . 5251 1 71 . ASN . 5251 1 72 . ASN . 5251 1 73 . MET . 5251 1 74 . ILE . 5251 1 75 . GLN . 5251 1 76 . THR . 5251 1 77 . LYS . 5251 1 78 . PRO . 5251 1 79 . THR . 5251 1 80 . GLY . 5251 1 81 . THR . 5251 1 82 . GLN . 5251 1 83 . GLN . 5251 1 84 . SER . 5251 1 85 . THR . 5251 1 86 . ASN . 5251 1 87 . THR . 5251 1 88 . ALA . 5251 1 89 . VAL . 5251 1 90 . THR . 5251 1 91 . LEU . 5251 1 92 . THR . 5251 1 93 . GLY . 5251 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 . VAL 1 1 5251 1 . GLY 2 2 5251 1 . SER 3 3 5251 1 . GLU 4 4 5251 1 . VAL 5 5 5251 1 . SER 6 6 5251 1 . ASP 7 7 5251 1 . LYS 8 8 5251 1 . ARG 9 9 5251 1 . THR 10 10 5251 1 . CYS 11 11 5251 1 . VAL 12 12 5251 1 . SER 13 13 5251 1 . LEU 14 14 5251 1 . THR 15 15 5251 1 . THR 16 16 5251 1 . GLN 17 17 5251 1 . ARG 18 18 5251 1 . LEU 19 19 5251 1 . PRO 20 20 5251 1 . VAL 21 21 5251 1 . SER 22 22 5251 1 . ARG 23 23 5251 1 . ILE 24 24 5251 1 . LYS 25 25 5251 1 . THR 26 26 5251 1 . TYR 27 27 5251 1 . THR 28 28 5251 1 . ILE 29 29 5251 1 . THR 30 30 5251 1 . GLU 31 31 5251 1 . GLY 32 32 5251 1 . SER 33 33 5251 1 . LEU 34 34 5251 1 . ARG 35 35 5251 1 . ALA 36 36 5251 1 . VAL 37 37 5251 1 . ILE 38 38 5251 1 . PHE 39 39 5251 1 . ILE 40 40 5251 1 . THR 41 41 5251 1 . LYS 42 42 5251 1 . ARG 43 43 5251 1 . GLY 44 44 5251 1 . LEU 45 45 5251 1 . LYS 46 46 5251 1 . VAL 47 47 5251 1 . CYS 48 48 5251 1 . ALA 49 49 5251 1 . ASP 50 50 5251 1 . PRO 51 51 5251 1 . GLN 52 52 5251 1 . ALA 53 53 5251 1 . THR 54 54 5251 1 . TRP 55 55 5251 1 . VAL 56 56 5251 1 . ARG 57 57 5251 1 . ASP 58 58 5251 1 . VAL 59 59 5251 1 . VAL 60 60 5251 1 . ARG 61 61 5251 1 . SER 62 62 5251 1 . MET 63 63 5251 1 . ASP 64 64 5251 1 . ARG 65 65 5251 1 . LYS 66 66 5251 1 . SER 67 67 5251 1 . ASN 68 68 5251 1 . THR 69 69 5251 1 . ARG 70 70 5251 1 . ASN 71 71 5251 1 . ASN 72 72 5251 1 . MET 73 73 5251 1 . ILE 74 74 5251 1 . GLN 75 75 5251 1 . THR 76 76 5251 1 . LYS 77 77 5251 1 . PRO 78 78 5251 1 . THR 79 79 5251 1 . GLY 80 80 5251 1 . THR 81 81 5251 1 . GLN 82 82 5251 1 . GLN 83 83 5251 1 . SER 84 84 5251 1 . THR 85 85 5251 1 . ASN 86 86 5251 1 . THR 87 87 5251 1 . ALA 88 88 5251 1 . VAL 89 89 5251 1 . THR 90 90 5251 1 . LEU 91 91 5251 1 . THR 92 92 5251 1 . GLY 93 93 5251 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 5251 _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 $lymphotactin . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 5251 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 5251 _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 $lymphotactin . 'recombinant technology' . . . . . . . . . . . . . . . . 5251 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5251 _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 lymphotactin '[U-13C; U-15N]' . . 1 $lymphotactin . . . 0.5 1.0 mM . . . . 5251 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5251 _Sample.ID 2 _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 lymphotactin [U-15N] . . 1 $lymphotactin . . . 0.5 1.0 mM . . . . 5251 2 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5251 _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 6.0 0.2 n/a 5251 1 temperature 318 1 K 5251 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5251 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 5251 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5251 _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 Bruker DMX . 600 . . . 5251 1 2 NMR_spectrometer_2 Bruker DMX . 750 . . . 5251 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 5251 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5251 1 2 '13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5251 1 3 '15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5251 1 4 '15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5251 1 5 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5251 1 6 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5251 1 7 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5251 1 8 C(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5251 1 9 '13C NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5251 1 10 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5251 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 5251 _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 . . . . . 5251 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5251 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 5251 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5251 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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' . . . 5251 1 2 '13C HSQC' . . . 5251 1 3 '15N NOESY' . . . 5251 1 4 '15N TOCSY' . . . 5251 1 5 HNCA . . . 5251 1 6 HN(CO)CA . . . 5251 1 7 HNCO . . . 5251 1 8 C(CO)NH . . . 5251 1 9 '13C NOESY' . . . 5251 1 10 HCCH-TOCSY . . . 5251 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 2 2 GLY CA C 13 45.4 . . 1 . . . . . . . . . 5251 1 2 . 1 1 2 2 GLY C C 13 174.0 . . 1 . . . . . . . . . 5251 1 3 . 1 1 3 3 SER N N 15 116.0 . . 1 . . . . . . . . . 5251 1 4 . 1 1 3 3 SER H H 1 8.29 . . 1 . . . . . . . . . 5251 1 5 . 1 1 3 3 SER CA C 13 58.5 . . 1 . . . . . . . . . 5251 1 6 . 1 1 3 3 SER CB C 13 63.9 . . 1 . . . . . . . . . 5251 1 7 . 1 1 3 3 SER C C 13 174.5 . . 1 . . . . . . . . . 5251 1 8 . 1 1 4 4 GLU N N 15 122.9 . . 1 . . . . . . . . . 5251 1 9 . 1 1 4 4 GLU H H 1 8.54 . . 1 . . . . . . . . . 5251 1 10 . 1 1 4 4 GLU CA C 13 56.9 . . 1 . . . . . . . . . 5251 1 11 . 1 1 4 4 GLU CB C 13 30.6 . . 1 . . . . . . . . . 5251 1 12 . 1 1 4 4 GLU CG C 13 36.3 . . 1 . . . . . . . . . 5251 1 13 . 1 1 4 4 GLU C C 13 176.6 . . 1 . . . . . . . . . 5251 1 14 . 1 1 5 5 VAL N N 15 120.3 . . 1 . . . . . . . . . 5251 1 15 . 1 1 5 5 VAL H H 1 8.04 . . 1 . . . . . . . . . 5251 1 16 . 1 1 5 5 VAL CA C 13 62.5 . . 1 . . . . . . . . . 5251 1 17 . 1 1 5 5 VAL HA H 1 4.15 . . 1 . . . . . . . . . 5251 1 18 . 1 1 5 5 VAL CB C 13 32.9 . . 1 . . . . . . . . . 5251 1 19 . 1 1 5 5 VAL HB H 1 2.09 . . 1 . . . . . . . . . 5251 1 20 . 1 1 5 5 VAL HG11 H 1 0.93 . . 2 . . . . . . . . . 5251 1 21 . 1 1 5 5 VAL HG12 H 1 0.93 . . 2 . . . . . . . . . 5251 1 22 . 1 1 5 5 VAL HG13 H 1 0.93 . . 2 . . . . . . . . . 5251 1 23 . 1 1 5 5 VAL CG1 C 13 21.0 . . 1 . . . . . . . . . 5251 1 24 . 1 1 5 5 VAL C C 13 176.2 . . 1 . . . . . . . . . 5251 1 25 . 1 1 6 6 SER N N 15 118.7 . . 1 . . . . . . . . . 5251 1 26 . 1 1 6 6 SER H H 1 8.21 . . 1 . . . . . . . . . 5251 1 27 . 1 1 6 6 SER CA C 13 58.5 . . 1 . . . . . . . . . 5251 1 28 . 1 1 6 6 SER CB C 13 64.0 . . 1 . . . . . . . . . 5251 1 29 . 1 1 6 6 SER HB2 H 1 3.83 . . 1 . . . . . . . . . 5251 1 30 . 1 1 6 6 SER HB3 H 1 3.83 . . 1 . . . . . . . . . 5251 1 31 . 1 1 6 6 SER C C 13 174.3 . . 1 . . . . . . . . . 5251 1 32 . 1 1 7 7 ASP N N 15 122.5 . . 1 . . . . . . . . . 5251 1 33 . 1 1 7 7 ASP H H 1 8.23 . . 1 . . . . . . . . . 5251 1 34 . 1 1 7 7 ASP CA C 13 54.5 . . 1 . . . . . . . . . 5251 1 35 . 1 1 7 7 ASP CB C 13 41.3 . . 1 . . . . . . . . . 5251 1 36 . 1 1 7 7 ASP HB2 H 1 2.68 . . 1 . . . . . . . . . 5251 1 37 . 1 1 7 7 ASP HB3 H 1 2.68 . . 1 . . . . . . . . . 5251 1 38 . 1 1 7 7 ASP C C 13 176.1 . . 1 . . . . . . . . . 5251 1 39 . 1 1 8 8 LYS N N 15 120.5 . . 1 . . . . . . . . . 5251 1 40 . 1 1 8 8 LYS H H 1 8.12 . . 1 . . . . . . . . . 5251 1 41 . 1 1 8 8 LYS CA C 13 56.2 . . 1 . . . . . . . . . 5251 1 42 . 1 1 8 8 LYS HA H 1 4.35 . . 1 . . . . . . . . . 5251 1 43 . 1 1 8 8 LYS CB C 13 30.7 . . 1 . . . . . . . . . 5251 1 44 . 1 1 8 8 LYS HB2 H 1 1.89 . . 1 . . . . . . . . . 5251 1 45 . 1 1 8 8 LYS HB3 H 1 1.89 . . 1 . . . . . . . . . 5251 1 46 . 1 1 8 8 LYS HG2 H 1 1.73 . . 1 . . . . . . . . . 5251 1 47 . 1 1 8 8 LYS HG3 H 1 1.73 . . 1 . . . . . . . . . 5251 1 48 . 1 1 8 8 LYS HD2 H 1 1.46 . . 1 . . . . . . . . . 5251 1 49 . 1 1 8 8 LYS HD3 H 1 1.46 . . 1 . . . . . . . . . 5251 1 50 . 1 1 8 8 LYS CE C 13 43.5 . . 1 . . . . . . . . . 5251 1 51 . 1 1 8 8 LYS C C 13 174.8 . . 1 . . . . . . . . . 5251 1 52 . 1 1 9 9 ARG N N 15 121.8 . . 1 . . . . . . . . . 5251 1 53 . 1 1 9 9 ARG H H 1 8.26 . . 1 . . . . . . . . . 5251 1 54 . 1 1 9 9 ARG CA C 13 56.8 . . 1 . . . . . . . . . 5251 1 55 . 1 1 9 9 ARG CB C 13 31.6 . . 1 . . . . . . . . . 5251 1 56 . 1 1 9 9 ARG CD C 13 43.8 . . 1 . . . . . . . . . 5251 1 57 . 1 1 9 9 ARG C C 13 176.2 . . 1 . . . . . . . . . 5251 1 58 . 1 1 10 10 THR N N 15 117.7 . . 1 . . . . . . . . . 5251 1 59 . 1 1 10 10 THR H H 1 8.36 . . 1 . . . . . . . . . 5251 1 60 . 1 1 10 10 THR CA C 13 62.0 . . 1 . . . . . . . . . 5251 1 61 . 1 1 10 10 THR HB H 1 4.25 . . 1 . . . . . . . . . 5251 1 62 . 1 1 10 10 THR HG21 H 1 1.27 . . 1 . . . . . . . . . 5251 1 63 . 1 1 10 10 THR HG22 H 1 1.27 . . 1 . . . . . . . . . 5251 1 64 . 1 1 10 10 THR HG23 H 1 1.27 . . 1 . . . . . . . . . 5251 1 65 . 1 1 10 10 THR C C 13 174.3 . . 1 . . . . . . . . . 5251 1 66 . 1 1 11 11 CYS N N 15 121.2 . . 1 . . . . . . . . . 5251 1 67 . 1 1 11 11 CYS H H 1 8.33 . . 1 . . . . . . . . . 5251 1 68 . 1 1 11 11 CYS CA C 13 55.5 . . 1 . . . . . . . . . 5251 1 69 . 1 1 11 11 CYS HA H 1 6.04 . . 1 . . . . . . . . . 5251 1 70 . 1 1 11 11 CYS HB2 H 1 2.66 . . 2 . . . . . . . . . 5251 1 71 . 1 1 11 11 CYS HB3 H 1 3.11 . . 2 . . . . . . . . . 5251 1 72 . 1 1 11 11 CYS C C 13 173.7 . . 1 . . . . . . . . . 5251 1 73 . 1 1 12 12 VAL N N 15 118.0 . . 1 . . . . . . . . . 5251 1 74 . 1 1 12 12 VAL H H 1 9.11 . . 1 . . . . . . . . . 5251 1 75 . 1 1 12 12 VAL CA C 13 60.4 . . 1 . . . . . . . . . 5251 1 76 . 1 1 12 12 VAL HA H 1 4.63 . . 1 . . . . . . . . . 5251 1 77 . 1 1 12 12 VAL HB H 1 2.03 . . 1 . . . . . . . . . 5251 1 78 . 1 1 12 12 VAL HG11 H 1 0.87 . . 2 . . . . . . . . . 5251 1 79 . 1 1 12 12 VAL HG12 H 1 0.87 . . 2 . . . . . . . . . 5251 1 80 . 1 1 12 12 VAL HG13 H 1 0.87 . . 2 . . . . . . . . . 5251 1 81 . 1 1 12 12 VAL C C 13 173.9 . . 1 . . . . . . . . . 5251 1 82 . 1 1 13 13 SER N N 15 118.3 . . 1 . . . . . . . . . 5251 1 83 . 1 1 13 13 SER H H 1 8.48 . . 1 . . . . . . . . . 5251 1 84 . 1 1 13 13 SER CA C 13 57.8 . . 1 . . . . . . . . . 5251 1 85 . 1 1 13 13 SER HA H 1 5.27 . . 1 . . . . . . . . . 5251 1 86 . 1 1 13 13 SER HB2 H 1 3.71 . . 1 . . . . . . . . . 5251 1 87 . 1 1 13 13 SER HB3 H 1 3.71 . . 1 . . . . . . . . . 5251 1 88 . 1 1 13 13 SER C C 13 172.6 . . 1 . . . . . . . . . 5251 1 89 . 1 1 14 14 LEU N N 15 125.7 . . 1 . . . . . . . . . 5251 1 90 . 1 1 14 14 LEU H H 1 8.88 . . 1 . . . . . . . . . 5251 1 91 . 1 1 14 14 LEU CA C 13 54.5 . . 1 . . . . . . . . . 5251 1 92 . 1 1 14 14 LEU HA H 1 4.66 . . 1 . . . . . . . . . 5251 1 93 . 1 1 14 14 LEU HB2 H 1 1.67 . . 2 . . . . . . . . . 5251 1 94 . 1 1 14 14 LEU HB3 H 1 1.35 . . 2 . . . . . . . . . 5251 1 95 . 1 1 14 14 LEU C C 13 175.8 . . 1 . . . . . . . . . 5251 1 96 . 1 1 15 15 THR N N 15 120.6 . . 1 . . . . . . . . . 5251 1 97 . 1 1 15 15 THR H H 1 8.29 . . 1 . . . . . . . . . 5251 1 98 . 1 1 15 15 THR CA C 13 62.3 . . 1 . . . . . . . . . 5251 1 99 . 1 1 15 15 THR HA H 1 4.18 . . 1 . . . . . . . . . 5251 1 100 . 1 1 15 15 THR HG21 H 1 0.91 . . 1 . . . . . . . . . 5251 1 101 . 1 1 15 15 THR HG22 H 1 0.91 . . 1 . . . . . . . . . 5251 1 102 . 1 1 15 15 THR HG23 H 1 0.91 . . 1 . . . . . . . . . 5251 1 103 . 1 1 15 15 THR C C 13 175.9 . . 1 . . . . . . . . . 5251 1 104 . 1 1 16 16 THR N N 15 116.3 . . 1 . . . . . . . . . 5251 1 105 . 1 1 16 16 THR H H 1 8.07 . . 1 . . . . . . . . . 5251 1 106 . 1 1 16 16 THR CA C 13 60.7 . . 1 . . . . . . . . . 5251 1 107 . 1 1 16 16 THR C C 13 174.6 . . 1 . . . . . . . . . 5251 1 108 . 1 1 17 17 GLN N N 15 119.3 . . 1 . . . . . . . . . 5251 1 109 . 1 1 17 17 GLN H H 1 8.10 . . 1 . . . . . . . . . 5251 1 110 . 1 1 17 17 GLN CA C 13 56.2 . . 1 . . . . . . . . . 5251 1 111 . 1 1 17 17 GLN CG C 13 33.7 . . 1 . . . . . . . . . 5251 1 112 . 1 1 17 17 GLN NE2 N 15 111.6 . . 1 . . . . . . . . . 5251 1 113 . 1 1 17 17 GLN HE21 H 1 7.44 . . 2 . . . . . . . . . 5251 1 114 . 1 1 17 17 GLN HE22 H 1 6.76 . . 2 . . . . . . . . . 5251 1 115 . 1 1 17 17 GLN C C 13 174.9 . . 1 . . . . . . . . . 5251 1 116 . 1 1 18 18 ARG N N 15 119.7 . . 1 . . . . . . . . . 5251 1 117 . 1 1 18 18 ARG H H 1 8.10 . . 1 . . . . . . . . . 5251 1 118 . 1 1 18 18 ARG CA C 13 56.7 . . 1 . . . . . . . . . 5251 1 119 . 1 1 18 18 ARG HA H 1 4.35 . . 1 . . . . . . . . . 5251 1 120 . 1 1 18 18 ARG HB2 H 1 1.76 . . 1 . . . . . . . . . 5251 1 121 . 1 1 18 18 ARG HB3 H 1 1.76 . . 1 . . . . . . . . . 5251 1 122 . 1 1 18 18 ARG HG2 H 1 0.97 . . 1 . . . . . . . . . 5251 1 123 . 1 1 18 18 ARG HG3 H 1 0.97 . . 1 . . . . . . . . . 5251 1 124 . 1 1 18 18 ARG CD C 13 43.5 . . 1 . . . . . . . . . 5251 1 125 . 1 1 18 18 ARG C C 13 176.2 . . 1 . . . . . . . . . 5251 1 126 . 1 1 19 19 LEU N N 15 125.9 . . 1 . . . . . . . . . 5251 1 127 . 1 1 19 19 LEU H H 1 8.50 . . 1 . . . . . . . . . 5251 1 128 . 1 1 19 19 LEU CA C 13 52.0 . . 1 . . . . . . . . . 5251 1 129 . 1 1 19 19 LEU HA H 1 4.82 . . 1 . . . . . . . . . 5251 1 130 . 1 1 20 20 PRO CA C 13 62.8 . . 1 . . . . . . . . . 5251 1 131 . 1 1 20 20 PRO CB C 13 27.3 . . 1 . . . . . . . . . 5251 1 132 . 1 1 20 20 PRO CG C 13 24.2 . . 1 . . . . . . . . . 5251 1 133 . 1 1 20 20 PRO C C 13 175.7 . . 1 . . . . . . . . . 5251 1 134 . 1 1 21 21 VAL N N 15 119.2 . . 1 . . . . . . . . . 5251 1 135 . 1 1 21 21 VAL H H 1 7.72 . . 1 . . . . . . . . . 5251 1 136 . 1 1 21 21 VAL CA C 13 61.0 . . 1 . . . . . . . . . 5251 1 137 . 1 1 21 21 VAL HA H 1 4.28 . . 1 . . . . . . . . . 5251 1 138 . 1 1 21 21 VAL HB H 1 1.97 . . 1 . . . . . . . . . 5251 1 139 . 1 1 21 21 VAL HG11 H 1 0.72 . . 2 . . . . . . . . . 5251 1 140 . 1 1 21 21 VAL HG12 H 1 0.72 . . 2 . . . . . . . . . 5251 1 141 . 1 1 21 21 VAL HG13 H 1 0.72 . . 2 . . . . . . . . . 5251 1 142 . 1 1 22 22 SER CA C 13 59.1 . . 1 . . . . . . . . . 5251 1 143 . 1 1 22 22 SER C C 13 174.1 . . 1 . . . . . . . . . 5251 1 144 . 1 1 23 23 ARG N N 15 120.2 . . 1 . . . . . . . . . 5251 1 145 . 1 1 23 23 ARG H H 1 7.70 . . 1 . . . . . . . . . 5251 1 146 . 1 1 23 23 ARG CA C 13 55.0 . . 1 . . . . . . . . . 5251 1 147 . 1 1 23 23 ARG CB C 13 31.9 . . 1 . . . . . . . . . 5251 1 148 . 1 1 23 23 ARG CG C 13 26.6 . . 1 . . . . . . . . . 5251 1 149 . 1 1 23 23 ARG CD C 13 43.5 . . 1 . . . . . . . . . 5251 1 150 . 1 1 23 23 ARG C C 13 174.3 . . 1 . . . . . . . . . 5251 1 151 . 1 1 24 24 ILE N N 15 120.4 . . 1 . . . . . . . . . 5251 1 152 . 1 1 24 24 ILE H H 1 7.99 . . 1 . . . . . . . . . 5251 1 153 . 1 1 24 24 ILE CA C 13 62.1 . . 1 . . . . . . . . . 5251 1 154 . 1 1 24 24 ILE HA H 1 4.29 . . 1 . . . . . . . . . 5251 1 155 . 1 1 24 24 ILE CB C 13 39.2 . . 1 . . . . . . . . . 5251 1 156 . 1 1 24 24 ILE HB H 1 1.77 . . 1 . . . . . . . . . 5251 1 157 . 1 1 24 24 ILE HG21 H 1 1.13 . . 1 . . . . . . . . . 5251 1 158 . 1 1 24 24 ILE HG22 H 1 1.13 . . 1 . . . . . . . . . 5251 1 159 . 1 1 24 24 ILE HG23 H 1 1.13 . . 1 . . . . . . . . . 5251 1 160 . 1 1 24 24 ILE CG2 C 13 17.125 . . 1 . . . . . . . . . 5251 1 161 . 1 1 24 24 ILE HD11 H 1 0.93 . . 1 . . . . . . . . . 5251 1 162 . 1 1 24 24 ILE HD12 H 1 0.93 . . 1 . . . . . . . . . 5251 1 163 . 1 1 24 24 ILE HD13 H 1 0.93 . . 1 . . . . . . . . . 5251 1 164 . 1 1 24 24 ILE C C 13 175.9 . . 1 . . . . . . . . . 5251 1 165 . 1 1 25 25 LYS N N 15 127.1 . . 1 . . . . . . . . . 5251 1 166 . 1 1 25 25 LYS H H 1 8.36 . . 1 . . . . . . . . . 5251 1 167 . 1 1 25 25 LYS CA C 13 55.0 . . 1 . . . . . . . . . 5251 1 168 . 1 1 25 25 LYS HA H 1 4.63 . . 1 . . . . . . . . . 5251 1 169 . 1 1 25 25 LYS CB C 13 35.4 . . 1 . . . . . . . . . 5251 1 170 . 1 1 25 25 LYS HB2 H 1 1.68 . . 1 . . . . . . . . . 5251 1 171 . 1 1 25 25 LYS HB3 H 1 1.68 . . 1 . . . . . . . . . 5251 1 172 . 1 1 25 25 LYS HG2 H 1 1.40 . . 1 . . . . . . . . . 5251 1 173 . 1 1 25 25 LYS HG3 H 1 1.40 . . 1 . . . . . . . . . 5251 1 174 . 1 1 25 25 LYS C C 13 174.9 . . 1 . . . . . . . . . 5251 1 175 . 1 1 26 26 THR N N 15 115.3 . . 1 . . . . . . . . . 5251 1 176 . 1 1 26 26 THR H H 1 7.94 . . 1 . . . . . . . . . 5251 1 177 . 1 1 26 26 THR CA C 13 60.2 . . 1 . . . . . . . . . 5251 1 178 . 1 1 26 26 THR HA H 1 5.28 . . 1 . . . . . . . . . 5251 1 179 . 1 1 26 26 THR HB H 1 3.67 . . 1 . . . . . . . . . 5251 1 180 . 1 1 26 26 THR HG21 H 1 0.78 . . 1 . . . . . . . . . 5251 1 181 . 1 1 26 26 THR HG22 H 1 0.78 . . 1 . . . . . . . . . 5251 1 182 . 1 1 26 26 THR HG23 H 1 0.78 . . 1 . . . . . . . . . 5251 1 183 . 1 1 26 26 THR C C 13 173.5 . . 1 . . . . . . . . . 5251 1 184 . 1 1 27 27 TYR N N 15 123.5 . . 1 . . . . . . . . . 5251 1 185 . 1 1 27 27 TYR H H 1 8.84 . . 1 . . . . . . . . . 5251 1 186 . 1 1 27 27 TYR CA C 13 57.0 . . 1 . . . . . . . . . 5251 1 187 . 1 1 27 27 TYR HA H 1 4.71 . . 1 . . . . . . . . . 5251 1 188 . 1 1 27 27 TYR HB2 H 1 2.89 . . 2 . . . . . . . . . 5251 1 189 . 1 1 27 27 TYR HB3 H 1 2.56 . . 2 . . . . . . . . . 5251 1 190 . 1 1 27 27 TYR C C 13 174.4 . . 1 . . . . . . . . . 5251 1 191 . 1 1 28 28 THR N N 15 116.9 . . 1 . . . . . . . . . 5251 1 192 . 1 1 28 28 THR H H 1 8.41 . . 1 . . . . . . . . . 5251 1 193 . 1 1 28 28 THR CA C 13 61.6 . . 1 . . . . . . . . . 5251 1 194 . 1 1 28 28 THR C C 13 173.6 . . 1 . . . . . . . . . 5251 1 195 . 1 1 29 29 ILE N N 15 125.7 . . 1 . . . . . . . . . 5251 1 196 . 1 1 29 29 ILE H H 1 8.85 . . 1 . . . . . . . . . 5251 1 197 . 1 1 29 29 ILE CA C 13 60.0 . . 1 . . . . . . . . . 5251 1 198 . 1 1 29 29 ILE HA H 1 4.22 . . 1 . . . . . . . . . 5251 1 199 . 1 1 29 29 ILE HB H 1 1.43 . . 1 . . . . . . . . . 5251 1 200 . 1 1 29 29 ILE HG21 H 1 0.48 . . 1 . . . . . . . . . 5251 1 201 . 1 1 29 29 ILE HG22 H 1 0.48 . . 1 . . . . . . . . . 5251 1 202 . 1 1 29 29 ILE HG23 H 1 0.48 . . 1 . . . . . . . . . 5251 1 203 . 1 1 29 29 ILE C C 13 174.5 . . 1 . . . . . . . . . 5251 1 204 . 1 1 30 30 THR N N 15 120.2 . . 1 . . . . . . . . . 5251 1 205 . 1 1 30 30 THR H H 1 8.35 . . 1 . . . . . . . . . 5251 1 206 . 1 1 30 30 THR CA C 13 60.4 . . 1 . . . . . . . . . 5251 1 207 . 1 1 30 30 THR HA H 1 5.03 . . 1 . . . . . . . . . 5251 1 208 . 1 1 30 30 THR HB H 1 4.02 . . 1 . . . . . . . . . 5251 1 209 . 1 1 30 30 THR HG21 H 1 1.09 . . 1 . . . . . . . . . 5251 1 210 . 1 1 30 30 THR HG22 H 1 1.09 . . 1 . . . . . . . . . 5251 1 211 . 1 1 30 30 THR HG23 H 1 1.09 . . 1 . . . . . . . . . 5251 1 212 . 1 1 30 30 THR C C 13 173.9 . . 1 . . . . . . . . . 5251 1 213 . 1 1 31 31 GLU N N 15 126.5 . . 1 . . . . . . . . . 5251 1 214 . 1 1 31 31 GLU H H 1 8.47 . . 1 . . . . . . . . . 5251 1 215 . 1 1 31 31 GLU CA C 13 54.8 . . 1 . . . . . . . . . 5251 1 216 . 1 1 31 31 GLU HA H 1 4.54 . . 1 . . . . . . . . . 5251 1 217 . 1 1 31 31 GLU HB2 H 1 1.86 . . 2 . . . . . . . . . 5251 1 218 . 1 1 31 31 GLU HB3 H 1 2.13 . . 2 . . . . . . . . . 5251 1 219 . 1 1 31 31 GLU C C 13 175.6 . . 1 . . . . . . . . . 5251 1 220 . 1 1 32 32 GLY N N 15 116.2 . . 1 . . . . . . . . . 5251 1 221 . 1 1 32 32 GLY H H 1 8.88 . . 1 . . . . . . . . . 5251 1 222 . 1 1 32 32 GLY CA C 13 47.4 . . 1 . . . . . . . . . 5251 1 223 . 1 1 32 32 GLY C C 13 174.9 . . 1 . . . . . . . . . 5251 1 224 . 1 1 33 33 SER N N 15 121.4 . . 1 . . . . . . . . . 5251 1 225 . 1 1 33 33 SER H H 1 8.50 . . 1 . . . . . . . . . 5251 1 226 . 1 1 33 33 SER CA C 13 59.0 . . 1 . . . . . . . . . 5251 1 227 . 1 1 33 33 SER CB C 13 62.3 . . 1 . . . . . . . . . 5251 1 228 . 1 1 33 33 SER C C 13 173.5 . . 1 . . . . . . . . . 5251 1 229 . 1 1 34 34 LEU N N 15 124.4 . . 1 . . . . . . . . . 5251 1 230 . 1 1 34 34 LEU H H 1 8.08 . . 1 . . . . . . . . . 5251 1 231 . 1 1 34 34 LEU CA C 13 54.9 . . 1 . . . . . . . . . 5251 1 232 . 1 1 34 34 LEU HA H 1 4.45 . . 1 . . . . . . . . . 5251 1 233 . 1 1 34 34 LEU HB2 H 1 2.05 . . 1 . . . . . . . . . 5251 1 234 . 1 1 34 34 LEU HB3 H 1 2.05 . . 1 . . . . . . . . . 5251 1 235 . 1 1 34 34 LEU HG H 1 1.43 . . 1 . . . . . . . . . 5251 1 236 . 1 1 34 34 LEU HD11 H 1 1.02 . . 2 . . . . . . . . . 5251 1 237 . 1 1 34 34 LEU HD12 H 1 1.02 . . 2 . . . . . . . . . 5251 1 238 . 1 1 34 34 LEU HD13 H 1 1.02 . . 2 . . . . . . . . . 5251 1 239 . 1 1 34 34 LEU HD21 H 1 0.88 . . 2 . . . . . . . . . 5251 1 240 . 1 1 34 34 LEU HD22 H 1 0.88 . . 2 . . . . . . . . . 5251 1 241 . 1 1 34 34 LEU HD23 H 1 0.88 . . 2 . . . . . . . . . 5251 1 242 . 1 1 34 34 LEU C C 13 174.8 . . 1 . . . . . . . . . 5251 1 243 . 1 1 35 35 ARG N N 15 126.7 . . 1 . . . . . . . . . 5251 1 244 . 1 1 35 35 ARG H H 1 8.19 . . 1 . . . . . . . . . 5251 1 245 . 1 1 35 35 ARG CA C 13 55.1 . . 1 . . . . . . . . . 5251 1 246 . 1 1 35 35 ARG HA H 1 5.04 . . 1 . . . . . . . . . 5251 1 247 . 1 1 35 35 ARG HB2 H 1 1.70 . . 1 . . . . . . . . . 5251 1 248 . 1 1 35 35 ARG HB3 H 1 1.70 . . 1 . . . . . . . . . 5251 1 249 . 1 1 35 35 ARG CD C 13 43.5 . . 1 . . . . . . . . . 5251 1 250 . 1 1 35 35 ARG C C 13 174.3 . . 1 . . . . . . . . . 5251 1 251 . 1 1 36 36 ALA N N 15 126.9 . . 1 . . . . . . . . . 5251 1 252 . 1 1 36 36 ALA H H 1 9.02 . . 1 . . . . . . . . . 5251 1 253 . 1 1 36 36 ALA CA C 13 50.1 . . 1 . . . . . . . . . 5251 1 254 . 1 1 36 36 ALA HA H 1 5.22 . . 1 . . . . . . . . . 5251 1 255 . 1 1 36 36 ALA HB1 H 1 1.06 . . 1 . . . . . . . . . 5251 1 256 . 1 1 36 36 ALA HB2 H 1 1.06 . . 1 . . . . . . . . . 5251 1 257 . 1 1 36 36 ALA HB3 H 1 1.06 . . 1 . . . . . . . . . 5251 1 258 . 1 1 36 36 ALA CB C 13 21.2 . . 1 . . . . . . . . . 5251 1 259 . 1 1 36 36 ALA C C 13 174.9 . . 1 . . . . . . . . . 5251 1 260 . 1 1 37 37 VAL N N 15 120.6 . . 1 . . . . . . . . . 5251 1 261 . 1 1 37 37 VAL H H 1 8.77 . . 1 . . . . . . . . . 5251 1 262 . 1 1 37 37 VAL CA C 13 60.8 . . 1 . . . . . . . . . 5251 1 263 . 1 1 37 37 VAL HA H 1 4.63 . . 1 . . . . . . . . . 5251 1 264 . 1 1 37 37 VAL HB H 1 1.58 . . 1 . . . . . . . . . 5251 1 265 . 1 1 37 37 VAL HG11 H 1 0.61 . . 2 . . . . . . . . . 5251 1 266 . 1 1 37 37 VAL HG12 H 1 0.61 . . 2 . . . . . . . . . 5251 1 267 . 1 1 37 37 VAL HG13 H 1 0.61 . . 2 . . . . . . . . . 5251 1 268 . 1 1 37 37 VAL HG21 H 1 0.33 . . 2 . . . . . . . . . 5251 1 269 . 1 1 37 37 VAL HG22 H 1 0.33 . . 2 . . . . . . . . . 5251 1 270 . 1 1 37 37 VAL HG23 H 1 0.33 . . 2 . . . . . . . . . 5251 1 271 . 1 1 37 37 VAL CG2 C 13 21.3 . . 1 . . . . . . . . . 5251 1 272 . 1 1 37 37 VAL C C 13 173.5 . . 1 . . . . . . . . . 5251 1 273 . 1 1 38 38 ILE N N 15 126.4 . . 1 . . . . . . . . . 5251 1 274 . 1 1 38 38 ILE H H 1 8.93 . . 1 . . . . . . . . . 5251 1 275 . 1 1 38 38 ILE CA C 13 59.9 . . 1 . . . . . . . . . 5251 1 276 . 1 1 38 38 ILE HA H 1 4.79 . . 1 . . . . . . . . . 5251 1 277 . 1 1 38 38 ILE HB H 1 1.76 . . 1 . . . . . . . . . 5251 1 278 . 1 1 38 38 ILE HG21 H 1 0.76 . . 1 . . . . . . . . . 5251 1 279 . 1 1 38 38 ILE HG22 H 1 0.76 . . 1 . . . . . . . . . 5251 1 280 . 1 1 38 38 ILE HG23 H 1 0.76 . . 1 . . . . . . . . . 5251 1 281 . 1 1 38 38 ILE C C 13 174.2 . . 1 . . . . . . . . . 5251 1 282 . 1 1 39 39 PHE N N 15 124.5 . . 1 . . . . . . . . . 5251 1 283 . 1 1 39 39 PHE H H 1 9.54 . . 1 . . . . . . . . . 5251 1 284 . 1 1 39 39 PHE CA C 13 56.2 . . 1 . . . . . . . . . 5251 1 285 . 1 1 39 39 PHE HA H 1 5.24 . . 1 . . . . . . . . . 5251 1 286 . 1 1 39 39 PHE CB C 13 41.3 . . 1 . . . . . . . . . 5251 1 287 . 1 1 39 39 PHE HB2 H 1 3.02 . . 2 . . . . . . . . . 5251 1 288 . 1 1 39 39 PHE HB3 H 1 2.78 . . 2 . . . . . . . . . 5251 1 289 . 1 1 39 39 PHE C C 13 175.4 . . 1 . . . . . . . . . 5251 1 290 . 1 1 40 40 ILE N N 15 124.4 . . 1 . . . . . . . . . 5251 1 291 . 1 1 40 40 ILE H H 1 9.23 . . 1 . . . . . . . . . 5251 1 292 . 1 1 40 40 ILE CA C 13 61.5 . . 1 . . . . . . . . . 5251 1 293 . 1 1 40 40 ILE HA H 1 4.56 . . 1 . . . . . . . . . 5251 1 294 . 1 1 40 40 ILE HB H 1 1.95 . . 1 . . . . . . . . . 5251 1 295 . 1 1 40 40 ILE HG21 H 1 0.87 . . 1 . . . . . . . . . 5251 1 296 . 1 1 40 40 ILE HG22 H 1 0.87 . . 1 . . . . . . . . . 5251 1 297 . 1 1 40 40 ILE HG23 H 1 0.87 . . 1 . . . . . . . . . 5251 1 298 . 1 1 40 40 ILE C C 13 175.0 . . 1 . . . . . . . . . 5251 1 299 . 1 1 41 41 THR N N 15 116.5 . . 1 . . . . . . . . . 5251 1 300 . 1 1 41 41 THR H H 1 8.40 . . 1 . . . . . . . . . 5251 1 301 . 1 1 41 41 THR CA C 13 59.4 . . 1 . . . . . . . . . 5251 1 302 . 1 1 41 41 THR HA H 1 4.91 . . 1 . . . . . . . . . 5251 1 303 . 1 1 41 41 THR C C 13 174.2 . . 1 . . . . . . . . . 5251 1 304 . 1 1 42 42 LYS N N 15 116.2 . . 1 . . . . . . . . . 5251 1 305 . 1 1 42 42 LYS H H 1 8.53 . . 1 . . . . . . . . . 5251 1 306 . 1 1 42 42 LYS CA C 13 59.1 . . 1 . . . . . . . . . 5251 1 307 . 1 1 42 42 LYS CB C 13 32.8 . . 1 . . . . . . . . . 5251 1 308 . 1 1 42 42 LYS CD C 13 25.314 . . 1 . . . . . . . . . 5251 1 309 . 1 1 42 42 LYS C C 13 176.9 . . 1 . . . . . . . . . 5251 1 310 . 1 1 43 43 ARG N N 15 114.0 . . 1 . . . . . . . . . 5251 1 311 . 1 1 43 43 ARG H H 1 7.66 . . 1 . . . . . . . . . 5251 1 312 . 1 1 43 43 ARG CA C 13 54.9 . . 1 . . . . . . . . . 5251 1 313 . 1 1 43 43 ARG CB C 13 31.0 . . 1 . . . . . . . . . 5251 1 314 . 1 1 43 43 ARG HB2 H 1 2.07 . . 1 . . . . . . . . . 5251 1 315 . 1 1 43 43 ARG HB3 H 1 2.07 . . 1 . . . . . . . . . 5251 1 316 . 1 1 43 43 ARG HG2 H 1 1.53 . . 1 . . . . . . . . . 5251 1 317 . 1 1 43 43 ARG HG3 H 1 1.53 . . 1 . . . . . . . . . 5251 1 318 . 1 1 43 43 ARG CD C 13 43.3 . . 1 . . . . . . . . . 5251 1 319 . 1 1 43 43 ARG HD2 H 1 3.17 . . 1 . . . . . . . . . 5251 1 320 . 1 1 43 43 ARG HD3 H 1 3.17 . . 1 . . . . . . . . . 5251 1 321 . 1 1 43 43 ARG C C 13 175.7 . . 1 . . . . . . . . . 5251 1 322 . 1 1 44 44 GLY N N 15 107.3 . . 1 . . . . . . . . . 5251 1 323 . 1 1 44 44 GLY H H 1 7.37 . . 1 . . . . . . . . . 5251 1 324 . 1 1 44 44 GLY CA C 13 45.7 . . 1 . . . . . . . . . 5251 1 325 . 1 1 44 44 GLY HA2 H 1 4.86 . . 2 . . . . . . . . . 5251 1 326 . 1 1 44 44 GLY HA3 H 1 3.81 . . 2 . . . . . . . . . 5251 1 327 . 1 1 44 44 GLY C C 13 172.2 . . 1 . . . . . . . . . 5251 1 328 . 1 1 45 45 LEU N N 15 120.5 . . 1 . . . . . . . . . 5251 1 329 . 1 1 45 45 LEU H H 1 8.28 . . 1 . . . . . . . . . 5251 1 330 . 1 1 45 45 LEU CA C 13 53.9 . . 1 . . . . . . . . . 5251 1 331 . 1 1 45 45 LEU HA H 1 5.40 . . 1 . . . . . . . . . 5251 1 332 . 1 1 45 45 LEU HB2 H 1 1.53 . . 1 . . . . . . . . . 5251 1 333 . 1 1 45 45 LEU HB3 H 1 1.53 . . 1 . . . . . . . . . 5251 1 334 . 1 1 45 45 LEU C C 13 175.5 . . 1 . . . . . . . . . 5251 1 335 . 1 1 46 46 LYS N N 15 125.5 . . 1 . . . . . . . . . 5251 1 336 . 1 1 46 46 LYS H H 1 9.11 . . 1 . . . . . . . . . 5251 1 337 . 1 1 46 46 LYS CA C 13 55.3 . . 1 . . . . . . . . . 5251 1 338 . 1 1 46 46 LYS HA H 1 5.22 . . 1 . . . . . . . . . 5251 1 339 . 1 1 46 46 LYS HB2 H 1 1.82 . . 1 . . . . . . . . . 5251 1 340 . 1 1 46 46 LYS HB3 H 1 1.82 . . 1 . . . . . . . . . 5251 1 341 . 1 1 46 46 LYS HG2 H 1 1.40 . . 1 . . . . . . . . . 5251 1 342 . 1 1 46 46 LYS HG3 H 1 1.40 . . 1 . . . . . . . . . 5251 1 343 . 1 1 46 46 LYS HD2 H 1 0.81 . . 1 . . . . . . . . . 5251 1 344 . 1 1 46 46 LYS HD3 H 1 0.81 . . 1 . . . . . . . . . 5251 1 345 . 1 1 46 46 LYS C C 13 174.2 . . 1 . . . . . . . . . 5251 1 346 . 1 1 47 47 VAL N N 15 125.2 . . 1 . . . . . . . . . 5251 1 347 . 1 1 47 47 VAL H H 1 9.10 . . 1 . . . . . . . . . 5251 1 348 . 1 1 47 47 VAL CA C 13 60.6 . . 1 . . . . . . . . . 5251 1 349 . 1 1 47 47 VAL HA H 1 5.21 . . 1 . . . . . . . . . 5251 1 350 . 1 1 47 47 VAL HB H 1 1.83 . . 1 . . . . . . . . . 5251 1 351 . 1 1 47 47 VAL HG11 H 1 0.81 . . 2 . . . . . . . . . 5251 1 352 . 1 1 47 47 VAL HG12 H 1 0.81 . . 2 . . . . . . . . . 5251 1 353 . 1 1 47 47 VAL HG13 H 1 0.81 . . 2 . . . . . . . . . 5251 1 354 . 1 1 47 47 VAL C C 13 174.9 . . 1 . . . . . . . . . 5251 1 355 . 1 1 48 48 CYS N N 15 123.2 . . 1 . . . . . . . . . 5251 1 356 . 1 1 48 48 CYS H H 1 9.30 . . 1 . . . . . . . . . 5251 1 357 . 1 1 48 48 CYS CA C 13 54.8 . . 1 . . . . . . . . . 5251 1 358 . 1 1 48 48 CYS HA H 1 5.84 . . 1 . . . . . . . . . 5251 1 359 . 1 1 48 48 CYS HB2 H 1 2.98 . . 1 . . . . . . . . . 5251 1 360 . 1 1 48 48 CYS HB3 H 1 2.98 . . 1 . . . . . . . . . 5251 1 361 . 1 1 48 48 CYS C C 13 173.3 . . 1 . . . . . . . . . 5251 1 362 . 1 1 49 49 ALA N N 15 124.4 . . 1 . . . . . . . . . 5251 1 363 . 1 1 49 49 ALA H H 1 8.89 . . 1 . . . . . . . . . 5251 1 364 . 1 1 49 49 ALA CA C 13 51.3 . . 1 . . . . . . . . . 5251 1 365 . 1 1 49 49 ALA HA H 1 4.93 . . 1 . . . . . . . . . 5251 1 366 . 1 1 49 49 ALA HB1 H 1 1.34 . . 1 . . . . . . . . . 5251 1 367 . 1 1 49 49 ALA HB2 H 1 1.34 . . 1 . . . . . . . . . 5251 1 368 . 1 1 49 49 ALA HB3 H 1 1.34 . . 1 . . . . . . . . . 5251 1 369 . 1 1 49 49 ALA CB C 13 21.5 . . 1 . . . . . . . . . 5251 1 370 . 1 1 49 49 ALA C C 13 175.6 . . 1 . . . . . . . . . 5251 1 371 . 1 1 50 50 ASP N N 15 121.5 . . 1 . . . . . . . . . 5251 1 372 . 1 1 50 50 ASP H H 1 8.44 . . 1 . . . . . . . . . 5251 1 373 . 1 1 50 50 ASP CA C 13 52.4 . . 1 . . . . . . . . . 5251 1 374 . 1 1 50 50 ASP HA H 1 5.06 . . 1 . . . . . . . . . 5251 1 375 . 1 1 50 50 ASP HB2 H 1 2.80 . . 2 . . . . . . . . . 5251 1 376 . 1 1 50 50 ASP HB3 H 1 2.57 . . 2 . . . . . . . . . 5251 1 377 . 1 1 51 51 PRO CA C 13 63.7 . . 1 . . . . . . . . . 5251 1 378 . 1 1 51 51 PRO C C 13 176.7 . . 1 . . . . . . . . . 5251 1 379 . 1 1 52 52 GLN N N 15 119.1 . . 1 . . . . . . . . . 5251 1 380 . 1 1 52 52 GLN H H 1 8.33 . . 1 . . . . . . . . . 5251 1 381 . 1 1 52 52 GLN CA C 13 55.9 . . 1 . . . . . . . . . 5251 1 382 . 1 1 52 52 GLN HA H 1 4.24 . . 1 . . . . . . . . . 5251 1 383 . 1 1 52 52 GLN HB2 H 1 1.97 . . 1 . . . . . . . . . 5251 1 384 . 1 1 52 52 GLN HB3 H 1 1.97 . . 1 . . . . . . . . . 5251 1 385 . 1 1 52 52 GLN HG2 H 1 2.30 . . 1 . . . . . . . . . 5251 1 386 . 1 1 52 52 GLN HG3 H 1 2.30 . . 1 . . . . . . . . . 5251 1 387 . 1 1 52 52 GLN NE2 N 15 111.8 . . 1 . . . . . . . . . 5251 1 388 . 1 1 52 52 GLN HE21 H 1 7.40 . . 2 . . . . . . . . . 5251 1 389 . 1 1 52 52 GLN HE22 H 1 6.69 . . 2 . . . . . . . . . 5251 1 390 . 1 1 52 52 GLN C C 13 175.8 . . 1 . . . . . . . . . 5251 1 391 . 1 1 53 53 ALA N N 15 124.5 . . 1 . . . . . . . . . 5251 1 392 . 1 1 53 53 ALA H H 1 8.06 . . 1 . . . . . . . . . 5251 1 393 . 1 1 53 53 ALA CA C 13 52.9 . . 1 . . . . . . . . . 5251 1 394 . 1 1 53 53 ALA HA H 1 4.08 . . 1 . . . . . . . . . 5251 1 395 . 1 1 53 53 ALA HB1 H 1 1.44 . . 1 . . . . . . . . . 5251 1 396 . 1 1 53 53 ALA HB2 H 1 1.44 . . 1 . . . . . . . . . 5251 1 397 . 1 1 53 53 ALA HB3 H 1 1.44 . . 1 . . . . . . . . . 5251 1 398 . 1 1 53 53 ALA CB C 13 19.2 . . 1 . . . . . . . . . 5251 1 399 . 1 1 53 53 ALA C C 13 177.7 . . 1 . . . . . . . . . 5251 1 400 . 1 1 54 54 THR N N 15 112.3 . . 1 . . . . . . . . . 5251 1 401 . 1 1 54 54 THR H H 1 7.97 . . 1 . . . . . . . . . 5251 1 402 . 1 1 54 54 THR CA C 13 62.4 . . 1 . . . . . . . . . 5251 1 403 . 1 1 54 54 THR C C 13 174.4 . . 1 . . . . . . . . . 5251 1 404 . 1 1 55 55 TRP N N 15 122.8 . . 1 . . . . . . . . . 5251 1 405 . 1 1 55 55 TRP H H 1 7.92 . . 1 . . . . . . . . . 5251 1 406 . 1 1 55 55 TRP CA C 13 57.4 . . 1 . . . . . . . . . 5251 1 407 . 1 1 55 55 TRP HA H 1 4.72 . . 1 . . . . . . . . . 5251 1 408 . 1 1 55 55 TRP HB2 H 1 3.22 . . 1 . . . . . . . . . 5251 1 409 . 1 1 55 55 TRP HB3 H 1 3.22 . . 1 . . . . . . . . . 5251 1 410 . 1 1 55 55 TRP NE1 N 15 129.276 . . 1 . . . . . . . . . 5251 1 411 . 1 1 55 55 TRP HD1 H 1 7.19 . . 1 . . . . . . . . . 5251 1 412 . 1 1 55 55 TRP HE1 H 1 10.02 . . 1 . . . . . . . . . 5251 1 413 . 1 1 57 57 ARG CA C 13 56.5 . . 1 . . . . . . . . . 5251 1 414 . 1 1 57 57 ARG CB C 13 32.4 . . 1 . . . . . . . . . 5251 1 415 . 1 1 57 57 ARG CG C 13 30.9 . . 1 . . . . . . . . . 5251 1 416 . 1 1 57 57 ARG CD C 13 43.5 . . 1 . . . . . . . . . 5251 1 417 . 1 1 57 57 ARG C C 13 176.2 . . 1 . . . . . . . . . 5251 1 418 . 1 1 58 58 ASP N N 15 121.5 . . 1 . . . . . . . . . 5251 1 419 . 1 1 58 58 ASP H H 1 8.18 . . 1 . . . . . . . . . 5251 1 420 . 1 1 58 58 ASP CA C 13 54.7 . . 1 . . . . . . . . . 5251 1 421 . 1 1 58 58 ASP CB C 13 41.5 . . 1 . . . . . . . . . 5251 1 422 . 1 1 58 58 ASP HB2 H 1 2.64 . . 1 . . . . . . . . . 5251 1 423 . 1 1 58 58 ASP HB3 H 1 2.64 . . 1 . . . . . . . . . 5251 1 424 . 1 1 58 58 ASP C C 13 176.3 . . 1 . . . . . . . . . 5251 1 425 . 1 1 59 59 VAL N N 15 119.9 . . 1 . . . . . . . . . 5251 1 426 . 1 1 59 59 VAL H H 1 7.95 . . 1 . . . . . . . . . 5251 1 427 . 1 1 59 59 VAL CA C 13 62.8 . . 1 . . . . . . . . . 5251 1 428 . 1 1 59 59 VAL HA H 1 4.08 . . 1 . . . . . . . . . 5251 1 429 . 1 1 59 59 VAL CB C 13 32.9 . . 1 . . . . . . . . . 5251 1 430 . 1 1 59 59 VAL HB H 1 2.06 . . 1 . . . . . . . . . 5251 1 431 . 1 1 59 59 VAL HG11 H 1 1.14 . . 2 . . . . . . . . . 5251 1 432 . 1 1 59 59 VAL HG12 H 1 1.14 . . 2 . . . . . . . . . 5251 1 433 . 1 1 59 59 VAL HG13 H 1 1.14 . . 2 . . . . . . . . . 5251 1 434 . 1 1 59 59 VAL HG21 H 1 0.88 . . 2 . . . . . . . . . 5251 1 435 . 1 1 59 59 VAL HG22 H 1 0.88 . . 2 . . . . . . . . . 5251 1 436 . 1 1 59 59 VAL HG23 H 1 0.88 . . 2 . . . . . . . . . 5251 1 437 . 1 1 59 59 VAL CG1 C 13 21.0 . . 1 . . . . . . . . . 5251 1 438 . 1 1 59 59 VAL C C 13 176.3 . . 1 . . . . . . . . . 5251 1 439 . 1 1 60 60 VAL N N 15 123.0 . . 1 . . . . . . . . . 5251 1 440 . 1 1 60 60 VAL H H 1 8.02 . . 1 . . . . . . . . . 5251 1 441 . 1 1 60 60 VAL CA C 13 63.0 . . 1 . . . . . . . . . 5251 1 442 . 1 1 60 60 VAL HA H 1 4.02 . . 1 . . . . . . . . . 5251 1 443 . 1 1 60 60 VAL CB C 13 32.6 . . 1 . . . . . . . . . 5251 1 444 . 1 1 60 60 VAL HB H 1 2.04 . . 1 . . . . . . . . . 5251 1 445 . 1 1 60 60 VAL HG11 H 1 0.93 . . 2 . . . . . . . . . 5251 1 446 . 1 1 60 60 VAL HG12 H 1 0.93 . . 2 . . . . . . . . . 5251 1 447 . 1 1 60 60 VAL HG13 H 1 0.93 . . 2 . . . . . . . . . 5251 1 448 . 1 1 60 60 VAL CG1 C 13 21.2 . . 1 . . . . . . . . . 5251 1 449 . 1 1 60 60 VAL C C 13 176.4 . . 1 . . . . . . . . . 5251 1 450 . 1 1 61 61 ARG N N 15 124.0 . . 1 . . . . . . . . . 5251 1 451 . 1 1 61 61 ARG H H 1 8.23 . . 1 . . . . . . . . . 5251 1 452 . 1 1 61 61 ARG CA C 13 56.3 . . 1 . . . . . . . . . 5251 1 453 . 1 1 61 61 ARG CB C 13 30.9 . . 1 . . . . . . . . . 5251 1 454 . 1 1 61 61 ARG CD C 13 43.5 . . 1 . . . . . . . . . 5251 1 455 . 1 1 61 61 ARG C C 13 176.5 . . 1 . . . . . . . . . 5251 1 456 . 1 1 62 62 SER N N 15 116.5 . . 1 . . . . . . . . . 5251 1 457 . 1 1 62 62 SER H H 1 8.17 . . 1 . . . . . . . . . 5251 1 458 . 1 1 62 62 SER CA C 13 58.8 . . 1 . . . . . . . . . 5251 1 459 . 1 1 62 62 SER CB C 13 63.8 . . 1 . . . . . . . . . 5251 1 460 . 1 1 62 62 SER C C 13 174.8 . . 1 . . . . . . . . . 5251 1 461 . 1 1 63 63 MET N N 15 121.7 . . 1 . . . . . . . . . 5251 1 462 . 1 1 63 63 MET H H 1 8.27 . . 1 . . . . . . . . . 5251 1 463 . 1 1 63 63 MET CA C 13 55.9 . . 1 . . . . . . . . . 5251 1 464 . 1 1 63 63 MET CB C 13 32.3 . . 1 . . . . . . . . . 5251 1 465 . 1 1 63 63 MET C C 13 175.9 . . 1 . . . . . . . . . 5251 1 466 . 1 1 64 64 ASP N N 15 121.2 . . 1 . . . . . . . . . 5251 1 467 . 1 1 64 64 ASP H H 1 8.12 . . 1 . . . . . . . . . 5251 1 468 . 1 1 64 64 ASP CA C 13 54.6 . . 1 . . . . . . . . . 5251 1 469 . 1 1 64 64 ASP HA H 1 4.32 . . 1 . . . . . . . . . 5251 1 470 . 1 1 64 64 ASP CB C 13 41.8 . . 1 . . . . . . . . . 5251 1 471 . 1 1 64 64 ASP HB2 H 1 2.63 . . 1 . . . . . . . . . 5251 1 472 . 1 1 64 64 ASP HB3 H 1 2.63 . . 1 . . . . . . . . . 5251 1 473 . 1 1 64 64 ASP C C 13 175.9 . . 1 . . . . . . . . . 5251 1 474 . 1 1 65 65 ARG N N 15 121.4 . . 1 . . . . . . . . . 5251 1 475 . 1 1 65 65 ARG H H 1 8.14 . . 1 . . . . . . . . . 5251 1 476 . 1 1 65 65 ARG CA C 13 56.2 . . 1 . . . . . . . . . 5251 1 477 . 1 1 65 65 ARG CB C 13 31.0 . . 1 . . . . . . . . . 5251 1 478 . 1 1 65 65 ARG CD C 13 43.5 . . 1 . . . . . . . . . 5251 1 479 . 1 1 65 65 ARG C C 13 175.7 . . 1 . . . . . . . . . 5251 1 480 . 1 1 66 66 LYS N N 15 120.0 . . 1 . . . . . . . . . 5251 1 481 . 1 1 66 66 LYS H H 1 8.35 . . 1 . . . . . . . . . 5251 1 482 . 1 1 66 66 LYS CA C 13 53.4 . . 1 . . . . . . . . . 5251 1 483 . 1 1 66 66 LYS C C 13 177.2 . . 1 . . . . . . . . . 5251 1 484 . 1 1 67 67 SER N N 15 113.9 . . 1 . . . . . . . . . 5251 1 485 . 1 1 67 67 SER H H 1 8.01 . . 1 . . . . . . . . . 5251 1 486 . 1 1 67 67 SER CA C 13 62.1 . . 1 . . . . . . . . . 5251 1 487 . 1 1 69 69 THR CA C 13 62.8 . . 1 . . . . . . . . . 5251 1 488 . 1 1 69 69 THR CB C 13 62.8 . . 1 . . . . . . . . . 5251 1 489 . 1 1 69 69 THR CG2 C 13 21.0 . . 1 . . . . . . . . . 5251 1 490 . 1 1 69 69 THR C C 13 175.7 . . 1 . . . . . . . . . 5251 1 491 . 1 1 70 70 ARG N N 15 123.5 . . 1 . . . . . . . . . 5251 1 492 . 1 1 70 70 ARG H H 1 8.01 . . 1 . . . . . . . . . 5251 1 493 . 1 1 70 70 ARG CA C 13 56.5 . . 1 . . . . . . . . . 5251 1 494 . 1 1 70 70 ARG CB C 13 30.7 . . 1 . . . . . . . . . 5251 1 495 . 1 1 70 70 ARG CD C 13 43.4 . . 1 . . . . . . . . . 5251 1 496 . 1 1 70 70 ARG C C 13 176.0 . . 1 . . . . . . . . . 5251 1 497 . 1 1 71 71 ASN N N 15 119.3 . . 1 . . . . . . . . . 5251 1 498 . 1 1 71 71 ASN H H 1 8.29 . . 1 . . . . . . . . . 5251 1 499 . 1 1 71 71 ASN CA C 13 53.5 . . 1 . . . . . . . . . 5251 1 500 . 1 1 71 71 ASN CB C 13 39.0 . . 1 . . . . . . . . . 5251 1 501 . 1 1 71 71 ASN C C 13 175.0 . . 1 . . . . . . . . . 5251 1 502 . 1 1 72 72 ASN N N 15 118.9 . . 1 . . . . . . . . . 5251 1 503 . 1 1 72 72 ASN H H 1 8.28 . . 1 . . . . . . . . . 5251 1 504 . 1 1 72 72 ASN CA C 13 53.7 . . 1 . . . . . . . . . 5251 1 505 . 1 1 72 72 ASN CB C 13 39.1 . . 1 . . . . . . . . . 5251 1 506 . 1 1 72 72 ASN C C 13 175.1 . . 1 . . . . . . . . . 5251 1 507 . 1 1 73 73 MET N N 15 120.0 . . 1 . . . . . . . . . 5251 1 508 . 1 1 73 73 MET H H 1 8.14 . . 1 . . . . . . . . . 5251 1 509 . 1 1 73 73 MET CA C 13 55.9 . . 1 . . . . . . . . . 5251 1 510 . 1 1 73 73 MET CB C 13 32.3 . . 1 . . . . . . . . . 5251 1 511 . 1 1 73 73 MET C C 13 176.0 . . 1 . . . . . . . . . 5251 1 512 . 1 1 74 74 ILE N N 15 121.4 . . 1 . . . . . . . . . 5251 1 513 . 1 1 74 74 ILE H H 1 7.94 . . 1 . . . . . . . . . 5251 1 514 . 1 1 74 74 ILE CA C 13 61.2 . . 1 . . . . . . . . . 5251 1 515 . 1 1 74 74 ILE HA H 1 4.15 . . 1 . . . . . . . . . 5251 1 516 . 1 1 74 74 ILE CB C 13 38.8 . . 1 . . . . . . . . . 5251 1 517 . 1 1 74 74 ILE HB H 1 1.85 . . 1 . . . . . . . . . 5251 1 518 . 1 1 74 74 ILE HG21 H 1 1.14 . . 1 . . . . . . . . . 5251 1 519 . 1 1 74 74 ILE HG22 H 1 1.14 . . 1 . . . . . . . . . 5251 1 520 . 1 1 74 74 ILE HG23 H 1 1.14 . . 1 . . . . . . . . . 5251 1 521 . 1 1 74 74 ILE CG2 C 13 17.6 . . 1 . . . . . . . . . 5251 1 522 . 1 1 74 74 ILE CG1 C 13 27.4 . . 1 . . . . . . . . . 5251 1 523 . 1 1 74 74 ILE HD11 H 1 0.88 . . 1 . . . . . . . . . 5251 1 524 . 1 1 74 74 ILE HD12 H 1 0.88 . . 1 . . . . . . . . . 5251 1 525 . 1 1 74 74 ILE HD13 H 1 0.88 . . 1 . . . . . . . . . 5251 1 526 . 1 1 74 74 ILE CD1 C 13 12.7 . . 1 . . . . . . . . . 5251 1 527 . 1 1 74 74 ILE C C 13 176.0 . . 1 . . . . . . . . . 5251 1 528 . 1 1 75 75 GLN N N 15 124.3 . . 1 . . . . . . . . . 5251 1 529 . 1 1 75 75 GLN H H 1 8.32 . . 1 . . . . . . . . . 5251 1 530 . 1 1 75 75 GLN CA C 13 55.8 . . 1 . . . . . . . . . 5251 1 531 . 1 1 75 75 GLN CB C 13 33.9 . . 1 . . . . . . . . . 5251 1 532 . 1 1 75 75 GLN C C 13 175.9 . . 1 . . . . . . . . . 5251 1 533 . 1 1 76 76 THR N N 15 116.1 . . 1 . . . . . . . . . 5251 1 534 . 1 1 76 76 THR H H 1 8.09 . . 1 . . . . . . . . . 5251 1 535 . 1 1 76 76 THR CA C 13 62.0 . . 1 . . . . . . . . . 5251 1 536 . 1 1 76 76 THR CB C 13 69.8 . . 1 . . . . . . . . . 5251 1 537 . 1 1 76 76 THR CG2 C 13 21.4 . . 1 . . . . . . . . . 5251 1 538 . 1 1 76 76 THR C C 13 174.1 . . 1 . . . . . . . . . 5251 1 539 . 1 1 77 77 LYS N N 15 124.4 . . 1 . . . . . . . . . 5251 1 540 . 1 1 77 77 LYS H H 1 8.17 . . 1 . . . . . . . . . 5251 1 541 . 1 1 77 77 LYS CA C 13 54.3 . . 1 . . . . . . . . . 5251 1 542 . 1 1 77 77 LYS HA H 1 4.36 . . 1 . . . . . . . . . 5251 1 543 . 1 1 77 77 LYS HB2 H 1 1.74 . . 1 . . . . . . . . . 5251 1 544 . 1 1 77 77 LYS HB3 H 1 1.74 . . 1 . . . . . . . . . 5251 1 545 . 1 1 77 77 LYS HG2 H 1 1.47 . . 1 . . . . . . . . . 5251 1 546 . 1 1 77 77 LYS HG3 H 1 1.47 . . 1 . . . . . . . . . 5251 1 547 . 1 1 78 78 PRO CD C 13 50.8 . . 1 . . . . . . . . . 5251 1 548 . 1 1 78 78 PRO CA C 13 63.3 . . 1 . . . . . . . . . 5251 1 549 . 1 1 78 78 PRO CB C 13 32.2 . . 1 . . . . . . . . . 5251 1 550 . 1 1 78 78 PRO CG C 13 27.4 . . 1 . . . . . . . . . 5251 1 551 . 1 1 78 78 PRO C C 13 177.2 . . 1 . . . . . . . . . 5251 1 552 . 1 1 79 79 THR N N 15 113.9 . . 1 . . . . . . . . . 5251 1 553 . 1 1 79 79 THR H H 1 8.13 . . 1 . . . . . . . . . 5251 1 554 . 1 1 79 79 THR CA C 13 62.0 . . 1 . . . . . . . . . 5251 1 555 . 1 1 79 79 THR HA H 1 4.32 . . 1 . . . . . . . . . 5251 1 556 . 1 1 79 79 THR CB C 13 70.0 . . 1 . . . . . . . . . 5251 1 557 . 1 1 79 79 THR CG2 C 13 21.4 . . 1 . . . . . . . . . 5251 1 558 . 1 1 79 79 THR C C 13 175.2 . . 1 . . . . . . . . . 5251 1 559 . 1 1 80 80 GLY N N 15 110.8 . . 1 . . . . . . . . . 5251 1 560 . 1 1 80 80 GLY H H 1 8.31 . . 1 . . . . . . . . . 5251 1 561 . 1 1 80 80 GLY CA C 13 45.5 . . 1 . . . . . . . . . 5251 1 562 . 1 1 80 80 GLY C C 13 174.4 . . 1 . . . . . . . . . 5251 1 563 . 1 1 81 81 THR N N 15 113.4 . . 1 . . . . . . . . . 5251 1 564 . 1 1 81 81 THR H H 1 7.99 . . 1 . . . . . . . . . 5251 1 565 . 1 1 81 81 THR CA C 13 62.0 . . 1 . . . . . . . . . 5251 1 566 . 1 1 81 81 THR CB C 13 69.8 . . 1 . . . . . . . . . 5251 1 567 . 1 1 81 81 THR CG2 C 13 21.4 . . 1 . . . . . . . . . 5251 1 568 . 1 1 81 81 THR C C 13 174.8 . . 1 . . . . . . . . . 5251 1 569 . 1 1 82 82 GLN N N 15 122.5 . . 1 . . . . . . . . . 5251 1 570 . 1 1 82 82 GLN H H 1 8.35 . . 1 . . . . . . . . . 5251 1 571 . 1 1 82 82 GLN CA C 13 56.2 . . 1 . . . . . . . . . 5251 1 572 . 1 1 82 82 GLN CB C 13 29.8 . . 1 . . . . . . . . . 5251 1 573 . 1 1 82 82 GLN CG C 13 34.0 . . 1 . . . . . . . . . 5251 1 574 . 1 1 82 82 GLN C C 13 175.9 . . 1 . . . . . . . . . 5251 1 575 . 1 1 83 83 GLN N N 15 121.5 . . 1 . . . . . . . . . 5251 1 576 . 1 1 83 83 GLN H H 1 8.34 . . 1 . . . . . . . . . 5251 1 577 . 1 1 83 83 GLN CA C 13 56.1 . . 1 . . . . . . . . . 5251 1 578 . 1 1 83 83 GLN CB C 13 29.7 . . 1 . . . . . . . . . 5251 1 579 . 1 1 83 83 GLN CG C 13 33.9 . . 1 . . . . . . . . . 5251 1 580 . 1 1 83 83 GLN C C 13 176.0 . . 1 . . . . . . . . . 5251 1 581 . 1 1 84 84 SER N N 15 116.9 . . 1 . . . . . . . . . 5251 1 582 . 1 1 84 84 SER H H 1 8.31 . . 1 . . . . . . . . . 5251 1 583 . 1 1 84 84 SER CA C 13 58.5 . . 1 . . . . . . . . . 5251 1 584 . 1 1 84 84 SER CB C 13 63.9 . . 1 . . . . . . . . . 5251 1 585 . 1 1 84 84 SER C C 13 174.8 . . 1 . . . . . . . . . 5251 1 586 . 1 1 85 85 THR N N 15 115.2 . . 1 . . . . . . . . . 5251 1 587 . 1 1 85 85 THR H H 1 8.10 . . 1 . . . . . . . . . 5251 1 588 . 1 1 85 85 THR CA C 13 62.0 . . 1 . . . . . . . . . 5251 1 589 . 1 1 85 85 THR CB C 13 69.7 . . 1 . . . . . . . . . 5251 1 590 . 1 1 85 85 THR CG2 C 13 21.4 . . 1 . . . . . . . . . 5251 1 591 . 1 1 85 85 THR C C 13 174.7 . . 1 . . . . . . . . . 5251 1 592 . 1 1 86 86 ASN N N 15 122.6 . . 1 . . . . . . . . . 5251 1 593 . 1 1 86 86 ASN H H 1 8.21 . . 1 . . . . . . . . . 5251 1 594 . 1 1 86 86 ASN CA C 13 56.3 . . 1 . . . . . . . . . 5251 1 595 . 1 1 86 86 ASN CB C 13 39.5 . . 1 . . . . . . . . . 5251 1 596 . 1 1 86 86 ASN C C 13 175.3 . . 1 . . . . . . . . . 5251 1 597 . 1 1 87 87 THR N N 15 114.4 . . 1 . . . . . . . . . 5251 1 598 . 1 1 87 87 THR H H 1 8.01 . . 1 . . . . . . . . . 5251 1 599 . 1 1 87 87 THR CA C 13 62.0 . . 1 . . . . . . . . . 5251 1 600 . 1 1 87 87 THR CB C 13 69.7 . . 1 . . . . . . . . . 5251 1 601 . 1 1 87 87 THR CG2 C 13 21.4 . . 1 . . . . . . . . . 5251 1 602 . 1 1 87 87 THR C C 13 174.2 . . 1 . . . . . . . . . 5251 1 603 . 1 1 88 88 ALA N N 15 126.2 . . 1 . . . . . . . . . 5251 1 604 . 1 1 88 88 ALA H H 1 8.13 . . 1 . . . . . . . . . 5251 1 605 . 1 1 88 88 ALA CA C 13 52.6 . . 1 . . . . . . . . . 5251 1 606 . 1 1 88 88 ALA HA H 1 4.38 . . 1 . . . . . . . . . 5251 1 607 . 1 1 88 88 ALA HB1 H 1 1.38 . . 1 . . . . . . . . . 5251 1 608 . 1 1 88 88 ALA HB2 H 1 1.38 . . 1 . . . . . . . . . 5251 1 609 . 1 1 88 88 ALA HB3 H 1 1.38 . . 1 . . . . . . . . . 5251 1 610 . 1 1 88 88 ALA CB C 13 19.3 . . 1 . . . . . . . . . 5251 1 611 . 1 1 88 88 ALA C C 13 177.5 . . 1 . . . . . . . . . 5251 1 612 . 1 1 89 89 VAL N N 15 119.1 . . 1 . . . . . . . . . 5251 1 613 . 1 1 89 89 VAL H H 1 7.93 . . 1 . . . . . . . . . 5251 1 614 . 1 1 89 89 VAL CA C 13 62.3 . . 1 . . . . . . . . . 5251 1 615 . 1 1 89 89 VAL HA H 1 4.17 . . 1 . . . . . . . . . 5251 1 616 . 1 1 89 89 VAL CB C 13 33.1 . . 1 . . . . . . . . . 5251 1 617 . 1 1 89 89 VAL HB H 1 2.07 . . 1 . . . . . . . . . 5251 1 618 . 1 1 89 89 VAL HG11 H 1 0.93 . . 2 . . . . . . . . . 5251 1 619 . 1 1 89 89 VAL HG12 H 1 0.93 . . 2 . . . . . . . . . 5251 1 620 . 1 1 89 89 VAL HG13 H 1 0.93 . . 2 . . . . . . . . . 5251 1 621 . 1 1 89 89 VAL CG1 C 13 20.8 . . 1 . . . . . . . . . 5251 1 622 . 1 1 89 89 VAL C C 13 176.1 . . 1 . . . . . . . . . 5251 1 623 . 1 1 90 90 THR N N 15 118.2 . . 1 . . . . . . . . . 5251 1 624 . 1 1 90 90 THR H H 1 8.10 . . 1 . . . . . . . . . 5251 1 625 . 1 1 90 90 THR CA C 13 61.7 . . 1 . . . . . . . . . 5251 1 626 . 1 1 90 90 THR HA H 1 4.35 . . 1 . . . . . . . . . 5251 1 627 . 1 1 90 90 THR CB C 13 69.9 . . 1 . . . . . . . . . 5251 1 628 . 1 1 90 90 THR HB H 1 4.15 . . 1 . . . . . . . . . 5251 1 629 . 1 1 90 90 THR HG21 H 1 1.19 . . 1 . . . . . . . . . 5251 1 630 . 1 1 90 90 THR HG22 H 1 1.19 . . 1 . . . . . . . . . 5251 1 631 . 1 1 90 90 THR HG23 H 1 1.19 . . 1 . . . . . . . . . 5251 1 632 . 1 1 90 90 THR CG2 C 13 21.4 . . 1 . . . . . . . . . 5251 1 633 . 1 1 90 90 THR C C 13 174.3 . . 1 . . . . . . . . . 5251 1 634 . 1 1 91 91 LEU N N 15 125.3 . . 1 . . . . . . . . . 5251 1 635 . 1 1 91 91 LEU H H 1 8.24 . . 1 . . . . . . . . . 5251 1 636 . 1 1 91 91 LEU CA C 13 55.4 . . 1 . . . . . . . . . 5251 1 637 . 1 1 91 91 LEU CB C 13 42.5 . . 1 . . . . . . . . . 5251 1 638 . 1 1 91 91 LEU HB2 H 1 1.65 . . 1 . . . . . . . . . 5251 1 639 . 1 1 91 91 LEU HB3 H 1 1.65 . . 1 . . . . . . . . . 5251 1 640 . 1 1 91 91 LEU CG C 13 27.0 . . 1 . . . . . . . . . 5251 1 641 . 1 1 91 91 LEU HD11 H 1 0.88 . . 2 . . . . . . . . . 5251 1 642 . 1 1 91 91 LEU HD12 H 1 0.88 . . 2 . . . . . . . . . 5251 1 643 . 1 1 91 91 LEU HD13 H 1 0.88 . . 2 . . . . . . . . . 5251 1 644 . 1 1 91 91 LEU CD1 C 13 24.9 . . 1 . . . . . . . . . 5251 1 645 . 1 1 91 91 LEU CD2 C 13 23.5 . . 1 . . . . . . . . . 5251 1 646 . 1 1 91 91 LEU C C 13 175.4 . . 1 . . . . . . . . . 5251 1 647 . 1 1 92 92 THR N N 15 113.8 . . 1 . . . . . . . . . 5251 1 648 . 1 1 92 92 THR H H 1 7.99 . . 1 . . . . . . . . . 5251 1 649 . 1 1 92 92 THR CA C 13 61.6 . . 1 . . . . . . . . . 5251 1 650 . 1 1 92 92 THR HA H 1 4.38 . . 1 . . . . . . . . . 5251 1 651 . 1 1 92 92 THR CB C 13 70.0 . . 1 . . . . . . . . . 5251 1 652 . 1 1 92 92 THR HG21 H 1 1.17 . . 1 . . . . . . . . . 5251 1 653 . 1 1 92 92 THR HG22 H 1 1.17 . . 1 . . . . . . . . . 5251 1 654 . 1 1 92 92 THR HG23 H 1 1.17 . . 1 . . . . . . . . . 5251 1 655 . 1 1 92 92 THR CG2 C 13 21.2 . . 1 . . . . . . . . . 5251 1 656 . 1 1 92 92 THR C C 13 174.1 . . 1 . . . . . . . . . 5251 1 657 . 1 1 93 93 GLY N N 15 117.1 . . 1 . . . . . . . . . 5251 1 658 . 1 1 93 93 GLY H H 1 7.83 . . 1 . . . . . . . . . 5251 1 659 . 1 1 93 93 GLY CA C 13 46.4 . . 1 . . . . . . . . . 5251 1 660 . 1 1 93 93 GLY HA2 H 1 3.78 . . 1 . . . . . . . . . 5251 1 661 . 1 1 93 93 GLY HA3 H 1 3.78 . . 1 . . . . . . . . . 5251 1 stop_ save_