data_53420 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53420 _Entry.Title ; Chemical Shift Assignment of ipilimumab variable light domain (VL) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-11-06 _Entry.Accession_date 2025-11-06 _Entry.Last_release_date 2025-11-06 _Entry.Original_release_date 2025-11-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Faustine Henot . . . . 53420 2 Beatrice Vibert . . . . 53420 3 Jerome Boisbouvier . . . . 53420 4 Oriane Frances . . . . 53420 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53420 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 288 53420 '15N chemical shifts' 77 53420 '1H chemical shifts' 248 53420 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 . . 2025-11-14 . original BMRB . 53420 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53421 'Assignment of methyl group resonances of the Single chain Fragment variable (ScFv) from ipilimumab' 53420 BMRB 53422 'Assignment of methyl group resonances of Fab fragment from ipilimumab' 53420 BMRB 53423 'Assignment of methyl group resonances of anti-LAMP1 Fab' 53420 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53420 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A fast and efficient strategy for the NMR assignment of Fab methyl groups ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Faustine Henot . . . . 53420 1 2 Beatrice Vibert . . . . 53420 1 3 Arthur Giraud . . . . 53420 1 4 Sarra Dbira . . . . 53420 1 5 Lionel Imbert . . . . 53420 1 6 Adrien Favier . . . . 53420 1 7 Peter Guntert . . . . 53420 1 8 Severine Clavier . . . . 53420 1 9 Elodie Crublet . . . . 53420 1 10 Camille Doyen . . . . 53420 1 11 Jerome Boisbouvier . . . . 53420 1 12 Oriane Frances . . . . 53420 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Cell-free 53420 1 'IgG1 Fab' 53420 1 'Isotope labelling' 53420 1 'Methyl groups' 53420 1 'NMR assignment' 53420 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53420 _Assembly.ID 1 _Assembly.Name 'Variable Light Domain (VL) from ipilimumab' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 VL-ipilimumab 1 $entity_1 . . yes native no no . . . 53420 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 49 49 SG . 1 . 1 CYS 115 115 SG . . . 23 CYS SG . . . 89 CYS SG 53420 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53420 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSGSHHHHHHSSGIEGRGRE NLYFQGEIVLTQSPGTLSLS PGERATLSCRASQSVGSSYL AWYQQKPGQAPRLLIYGAFS RATGIPDRFSGSGSGTDFTL TISRLEPEDFAVYYCQQYGS SPWTFGQGTKVEIKRT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 136 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'VL ipilimumab' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 -25 MET . 53420 1 2 -24 SER . 53420 1 3 -23 GLY . 53420 1 4 -22 SER . 53420 1 5 -21 HIS . 53420 1 6 -20 HIS . 53420 1 7 -19 HIS . 53420 1 8 -18 HIS . 53420 1 9 -17 HIS . 53420 1 10 -16 HIS . 53420 1 11 -15 SER . 53420 1 12 -14 SER . 53420 1 13 -13 GLY . 53420 1 14 -12 ILE . 53420 1 15 -11 GLU . 53420 1 16 -10 GLY . 53420 1 17 -9 ARG . 53420 1 18 -8 GLY . 53420 1 19 -7 ARG . 53420 1 20 -6 GLU . 53420 1 21 -5 ASN . 53420 1 22 -4 LEU . 53420 1 23 -3 TYR . 53420 1 24 -2 PHE . 53420 1 25 -1 GLN . 53420 1 26 0 GLY . 53420 1 27 1 GLU . 53420 1 28 2 ILE . 53420 1 29 3 VAL . 53420 1 30 4 LEU . 53420 1 31 5 THR . 53420 1 32 6 GLN . 53420 1 33 7 SER . 53420 1 34 8 PRO . 53420 1 35 9 GLY . 53420 1 36 10 THR . 53420 1 37 11 LEU . 53420 1 38 12 SER . 53420 1 39 13 LEU . 53420 1 40 14 SER . 53420 1 41 15 PRO . 53420 1 42 16 GLY . 53420 1 43 17 GLU . 53420 1 44 18 ARG . 53420 1 45 19 ALA . 53420 1 46 20 THR . 53420 1 47 21 LEU . 53420 1 48 22 SER . 53420 1 49 23 CYS . 53420 1 50 24 ARG . 53420 1 51 25 ALA . 53420 1 52 26 SER . 53420 1 53 27 GLN . 53420 1 54 28 SER . 53420 1 55 29 VAL . 53420 1 56 30 GLY . 53420 1 57 31 SER . 53420 1 58 32 SER . 53420 1 59 33 TYR . 53420 1 60 34 LEU . 53420 1 61 35 ALA . 53420 1 62 36 TRP . 53420 1 63 37 TYR . 53420 1 64 38 GLN . 53420 1 65 39 GLN . 53420 1 66 40 LYS . 53420 1 67 41 PRO . 53420 1 68 42 GLY . 53420 1 69 43 GLN . 53420 1 70 44 ALA . 53420 1 71 45 PRO . 53420 1 72 46 ARG . 53420 1 73 47 LEU . 53420 1 74 48 LEU . 53420 1 75 49 ILE . 53420 1 76 50 TYR . 53420 1 77 51 GLY . 53420 1 78 52 ALA . 53420 1 79 53 PHE . 53420 1 80 54 SER . 53420 1 81 55 ARG . 53420 1 82 56 ALA . 53420 1 83 57 THR . 53420 1 84 58 GLY . 53420 1 85 59 ILE . 53420 1 86 60 PRO . 53420 1 87 61 ASP . 53420 1 88 62 ARG . 53420 1 89 63 PHE . 53420 1 90 64 SER . 53420 1 91 65 GLY . 53420 1 92 66 SER . 53420 1 93 67 GLY . 53420 1 94 68 SER . 53420 1 95 69 GLY . 53420 1 96 70 THR . 53420 1 97 71 ASP . 53420 1 98 72 PHE . 53420 1 99 73 THR . 53420 1 100 74 LEU . 53420 1 101 75 THR . 53420 1 102 76 ILE . 53420 1 103 77 SER . 53420 1 104 78 ARG . 53420 1 105 79 LEU . 53420 1 106 80 GLU . 53420 1 107 81 PRO . 53420 1 108 82 GLU . 53420 1 109 83 ASP . 53420 1 110 84 PHE . 53420 1 111 85 ALA . 53420 1 112 86 VAL . 53420 1 113 87 TYR . 53420 1 114 88 TYR . 53420 1 115 89 CYS . 53420 1 116 90 GLN . 53420 1 117 91 GLN . 53420 1 118 92 TYR . 53420 1 119 93 GLY . 53420 1 120 94 SER . 53420 1 121 95 SER . 53420 1 122 96 PRO . 53420 1 123 97 TRP . 53420 1 124 98 THR . 53420 1 125 99 PHE . 53420 1 126 100 GLY . 53420 1 127 101 GLN . 53420 1 128 102 GLY . 53420 1 129 103 THR . 53420 1 130 104 LYS . 53420 1 131 105 VAL . 53420 1 132 106 GLU . 53420 1 133 107 ILE . 53420 1 134 108 LYS . 53420 1 135 109 ARG . 53420 1 136 110 THR . 53420 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 53420 1 . SER 2 2 53420 1 . GLY 3 3 53420 1 . SER 4 4 53420 1 . HIS 5 5 53420 1 . HIS 6 6 53420 1 . HIS 7 7 53420 1 . HIS 8 8 53420 1 . HIS 9 9 53420 1 . HIS 10 10 53420 1 . SER 11 11 53420 1 . SER 12 12 53420 1 . GLY 13 13 53420 1 . ILE 14 14 53420 1 . GLU 15 15 53420 1 . GLY 16 16 53420 1 . ARG 17 17 53420 1 . GLY 18 18 53420 1 . ARG 19 19 53420 1 . GLU 20 20 53420 1 . ASN 21 21 53420 1 . LEU 22 22 53420 1 . TYR 23 23 53420 1 . PHE 24 24 53420 1 . GLN 25 25 53420 1 . GLY 26 26 53420 1 . GLU 27 27 53420 1 . ILE 28 28 53420 1 . VAL 29 29 53420 1 . LEU 30 30 53420 1 . THR 31 31 53420 1 . GLN 32 32 53420 1 . SER 33 33 53420 1 . PRO 34 34 53420 1 . GLY 35 35 53420 1 . THR 36 36 53420 1 . LEU 37 37 53420 1 . SER 38 38 53420 1 . LEU 39 39 53420 1 . SER 40 40 53420 1 . PRO 41 41 53420 1 . GLY 42 42 53420 1 . GLU 43 43 53420 1 . ARG 44 44 53420 1 . ALA 45 45 53420 1 . THR 46 46 53420 1 . LEU 47 47 53420 1 . SER 48 48 53420 1 . CYS 49 49 53420 1 . ARG 50 50 53420 1 . ALA 51 51 53420 1 . SER 52 52 53420 1 . GLN 53 53 53420 1 . SER 54 54 53420 1 . VAL 55 55 53420 1 . GLY 56 56 53420 1 . SER 57 57 53420 1 . SER 58 58 53420 1 . TYR 59 59 53420 1 . LEU 60 60 53420 1 . ALA 61 61 53420 1 . TRP 62 62 53420 1 . TYR 63 63 53420 1 . GLN 64 64 53420 1 . GLN 65 65 53420 1 . LYS 66 66 53420 1 . PRO 67 67 53420 1 . GLY 68 68 53420 1 . GLN 69 69 53420 1 . ALA 70 70 53420 1 . PRO 71 71 53420 1 . ARG 72 72 53420 1 . LEU 73 73 53420 1 . LEU 74 74 53420 1 . ILE 75 75 53420 1 . TYR 76 76 53420 1 . GLY 77 77 53420 1 . ALA 78 78 53420 1 . PHE 79 79 53420 1 . SER 80 80 53420 1 . ARG 81 81 53420 1 . ALA 82 82 53420 1 . THR 83 83 53420 1 . GLY 84 84 53420 1 . ILE 85 85 53420 1 . PRO 86 86 53420 1 . ASP 87 87 53420 1 . ARG 88 88 53420 1 . PHE 89 89 53420 1 . SER 90 90 53420 1 . GLY 91 91 53420 1 . SER 92 92 53420 1 . GLY 93 93 53420 1 . SER 94 94 53420 1 . GLY 95 95 53420 1 . THR 96 96 53420 1 . ASP 97 97 53420 1 . PHE 98 98 53420 1 . THR 99 99 53420 1 . LEU 100 100 53420 1 . THR 101 101 53420 1 . ILE 102 102 53420 1 . SER 103 103 53420 1 . ARG 104 104 53420 1 . LEU 105 105 53420 1 . GLU 106 106 53420 1 . PRO 107 107 53420 1 . GLU 108 108 53420 1 . ASP 109 109 53420 1 . PHE 110 110 53420 1 . ALA 111 111 53420 1 . VAL 112 112 53420 1 . TYR 113 113 53420 1 . TYR 114 114 53420 1 . CYS 115 115 53420 1 . GLN 116 116 53420 1 . GLN 117 117 53420 1 . TYR 118 118 53420 1 . GLY 119 119 53420 1 . SER 120 120 53420 1 . SER 121 121 53420 1 . PRO 122 122 53420 1 . TRP 123 123 53420 1 . THR 124 124 53420 1 . PHE 125 125 53420 1 . GLY 126 126 53420 1 . GLN 127 127 53420 1 . GLY 128 128 53420 1 . THR 129 129 53420 1 . LYS 130 130 53420 1 . VAL 131 131 53420 1 . GLU 132 132 53420 1 . ILE 133 133 53420 1 . LYS 134 134 53420 1 . ARG 135 135 53420 1 . THR 136 136 53420 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53420 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 53420 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53420 _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 $entity_1 . 'cell free synthesis' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'pIVEX 2.4d' . . . 53420 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53420 _Sample.ID 1 _Sample.Name 'VL - ipilimumab Met/Ala' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Variable Light Domain (VL) from ipilimumab' '[Met, Ala: 13CH3]' . . 1 $entity_1 . . 140 . . uM . . . . 53420 1 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 53420 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 53420 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53420 _Sample.ID 2 _Sample.Name 'VL - ipilimumab Met/Ile-d1/Val-pro-S' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Variable Light Domain (VL) from ipilimumab' '[Met / Ile-d1 / V-pro-S 13CH3]' . . 1 $entity_1 . . 95 . . uM . . . . 53420 2 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 53420 2 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 53420 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 53420 _Sample.ID 3 _Sample.Name 'VL - ipilimumab Met/Thr' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Variable Light Domain (VL) from ipilimumab' '[Met / Thr 13CH3]' . . 1 $entity_1 . . 108 . . uM . . . . 53420 3 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 53420 3 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 53420 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 53420 _Sample.ID 4 _Sample.Name 'VL - ipilimumab Met/Val-proS/Val-proR' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Variable Light Domain (VL) from ipilimumab' '[Met / Val-proS/Val-proR 13CH3]' . . 1 $entity_1 . . 45 . . uM . . . . 53420 4 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 53420 4 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 53420 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 53420 _Sample.ID 5 _Sample.Name 'VL - ipilimumab Met/Leu-proS' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Variable Light Domain (VL) from ipilimumab' '[Met / Leu-proS 13CH3]' . . 1 $entity_1 . . 16 . . uM . . . . 53420 5 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 53420 5 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 53420 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 53420 _Sample.ID 6 _Sample.Name 'VL - ipilimumab 1H 15N 13C' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Variable Light Domain (VL) from ipilimumab' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 370 . . uM . . . . 53420 6 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 53420 6 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 53420 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 53420 _Sample.ID 7 _Sample.Name 'VL - ipilimumab 1H 15N 13C - ndeg2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Variable Light Domain (VL) from ipilimumab' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.38 . . mM . . . . 53420 7 2 MES 'natural abundance' . . . . . . 50 . . mM . . . . 53420 7 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 53420 7 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53420 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Samples in 100% D2O' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.125 . M 53420 1 pH 6.9 . pH 53420 1 pressure 1 . atm 53420 1 temperature 308 . K 53420 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 53420 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'Samples in 10% D2O' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.125 . M 53420 2 pH 6.5 . pH 53420 2 pressure 1 . atm 53420 2 temperature 308 . K 53420 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53420 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53420 1 'peak picking' . 53420 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53420 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53420 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53420 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53420 3 processing . 53420 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53420 _Software.ID 4 _Software.Type . _Software.Name Chimera _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53420 4 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 53420 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 53420 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 700' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 53420 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker 850' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53420 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HMQC' yes no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53420 1 2 '2D 1H-13C HMQC' yes no . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53420 1 3 '2D 1H-13C HMQC' yes no . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53420 1 4 '2D 1H-13C HMQC' yes no . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53420 1 5 '2D 1H-13C HMQC' yes no . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53420 1 6 '2D 1H-13C HMQC' yes no . . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53420 1 7 '2D 1H-15N TROSY' yes no . . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53420 1 8 '3D HCCH-TOCSY' yes no . . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53420 1 9 '3D HN(COCA)CB' yes no . . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53420 1 10 '3D HCCH-TOCSY' yes no . . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53420 1 11 '3D HN(CA)CO' yes no . . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53420 1 12 '3D HNCA' yes no . . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53420 1 13 '3D HN(CO)CA' yes no . . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53420 1 14 HN(CA)CB yes no . . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53420 1 15 '3D HNCO' yes no . . . . . . . . . . . 6 $sample_6 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53420 1 16 'NOESY HCH' yes no . . . . . . . . . . . 7 $sample_7 isotropic . . 2 $sample_conditions_2 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 53420 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-13C HMQC' HMQC_Met_Ala.zip . 'Time-domain (raw spectral data)' . . 53420 1 2 '2D 1H-13C HMQC' HMQC_Met_Ile_Val-proS.zip . 'Time-domain (raw spectral data)' . . 53420 1 3 '2D 1H-13C HMQC' HMQC_Met_Thr.zip . 'Time-domain (raw spectral data)' . . 53420 1 4 '2D 1H-13C HMQC' HMQC_Met_Val_proR-proS.zip . 'Time-domain (raw spectral data)' . . 53420 1 5 '2D 1H-13C HMQC' HMQC_Met_Leu-proS.zip . 'Time-domain (raw spectral data)' . . 53420 1 6 '2D 1H-13C HMQC' HMQC_Methyl_all.zip . 'Time-domain (raw spectral data)' . . 53420 1 7 '2D 1H-15N TROSY' BTROSY.zip . 'Time-domain (raw spectral data)' . . 53420 1 8 '3D HCCH-TOCSY' hCCH-10ms.zip . 'Time-domain (raw spectral data)' . . 53420 1 9 '3D HN(COCA)CB' HNCOCACB.zip . 'Time-domain (raw spectral data)' . . 53420 1 10 '3D HCCH-TOCSY' hCCH-10ms.zip . 'Time-domain (raw spectral data)' . . 53420 1 11 '3D HN(CA)CO' HNCACO.zip . 'Time-domain (raw spectral data)' . . 53420 1 12 '3D HNCA' HNCA.zip . 'Time-domain (raw spectral data)' . . 53420 1 13 '3D HN(CO)CA' HNCOCA.zip . 'Time-domain (raw spectral data)' . . 53420 1 14 HN(CA)CB HNCACB.zip . 'Time-domain (raw spectral data)' . . 53420 1 15 '3D HNCO' HNCO.zip . 'Time-domain (raw spectral data)' . . 53420 1 16 'NOESY HCH' NOESY.zip . 'Time-domain (raw spectral data)' . . 53420 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53420 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'VL_ipilimumab chemical shifts' _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 carbons' . . . . ppm 0 na direct 1 . . . . . 53420 1 H 1 DSS 'methyl protons' . . . . ppm 0 na direct 1 . . . . . 53420 1 N 15 DSS nitrogen . . . . ppm 0 na direct 1 . . . . . 53420 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53420 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'VL_ipilimumab chemical shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HMQC' . . . 53420 1 2 '2D 1H-13C HMQC' . . . 53420 1 3 '2D 1H-13C HMQC' . . . 53420 1 4 '2D 1H-13C HMQC' . . . 53420 1 5 '2D 1H-13C HMQC' . . . 53420 1 6 '2D 1H-13C HMQC' . . . 53420 1 7 '2D 1H-15N TROSY' . . . 53420 1 8 '3D HCCH-TOCSY' . . . 53420 1 9 '3D HN(COCA)CB' . . . 53420 1 10 '3D HCCH-TOCSY' . . . 53420 1 11 '3D HN(CA)CO' . . . 53420 1 12 '3D HNCA' . . . 53420 1 13 '3D HN(CO)CA' . . . 53420 1 14 HN(CA)CB . . . 53420 1 15 '3D HNCO' . . . 53420 1 16 'NOESY HCH' . . . 53420 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53420 1 4 $software_4 . . 53420 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 13 13 GLY C C 13 174.13 0.08 . 1 . . . . . -13 GLY C . 53420 1 2 . 1 . 1 13 13 GLY CA C 13 45.35 0.08 . 1 . . . . . -13 GLY CA . 53420 1 3 . 1 . 1 14 14 ILE H H 1 8.16 0.08 . 1 . . . . . -12 ILE H . 53420 1 4 . 1 . 1 14 14 ILE HG21 H 1 0.9 0.08 . 1 . . . . . -12 ILE MG . 53420 1 5 . 1 . 1 14 14 ILE HG22 H 1 0.9 0.08 . 1 . . . . . -12 ILE MG . 53420 1 6 . 1 . 1 14 14 ILE HG23 H 1 0.9 0.08 . 1 . . . . . -12 ILE MG . 53420 1 7 . 1 . 1 14 14 ILE HD11 H 1 0.82 0.08 . 1 . . . . . -12 ILE MD . 53420 1 8 . 1 . 1 14 14 ILE HD12 H 1 0.82 0.08 . 1 . . . . . -12 ILE MD . 53420 1 9 . 1 . 1 14 14 ILE HD13 H 1 0.82 0.08 . 1 . . . . . -12 ILE MD . 53420 1 10 . 1 . 1 14 14 ILE C C 13 176.42 0.08 . 1 . . . . . -12 ILE C . 53420 1 11 . 1 . 1 14 14 ILE CA C 13 61.48 0.08 . 1 . . . . . -12 ILE CA . 53420 1 12 . 1 . 1 14 14 ILE CB C 13 38.79 0.08 . 1 . . . . . -12 ILE CB . 53420 1 13 . 1 . 1 14 14 ILE CG2 C 13 17.65 0.08 . 1 . . . . . -12 ILE CG2 . 53420 1 14 . 1 . 1 14 14 ILE CD1 C 13 13.15 0.08 . 1 . . . . . -12 ILE CD1 . 53420 1 15 . 1 . 1 14 14 ILE N N 15 120.11 0.08 . 1 . . . . . -12 ILE N . 53420 1 16 . 1 . 1 15 15 GLU H H 1 8.55 0.08 . 1 . . . . . -11 GLU H . 53420 1 17 . 1 . 1 15 15 GLU C C 13 177.01 0.08 . 1 . . . . . -11 GLU C . 53420 1 18 . 1 . 1 15 15 GLU CA C 13 57.02 0.08 . 1 . . . . . -11 GLU CA . 53420 1 19 . 1 . 1 15 15 GLU CB C 13 30.09 0.08 . 1 . . . . . -11 GLU CB . 53420 1 20 . 1 . 1 15 15 GLU N N 15 124.59 0.08 . 1 . . . . . -11 GLU N . 53420 1 21 . 1 . 1 16 16 GLY H H 1 8.39 0.08 . 1 . . . . . -10 GLY H . 53420 1 22 . 1 . 1 16 16 GLY C C 13 174.3 0.08 . 1 . . . . . -10 GLY C . 53420 1 23 . 1 . 1 16 16 GLY CA C 13 45.57 0.08 . 1 . . . . . -10 GLY CA . 53420 1 24 . 1 . 1 16 16 GLY N N 15 109.93 0.08 . 1 . . . . . -10 GLY N . 53420 1 25 . 1 . 1 20 20 GLU C C 13 176.25 0.08 . 1 . . . . . -6 GLU C . 53420 1 26 . 1 . 1 20 20 GLU CA C 13 57.17 0.08 . 1 . . . . . -6 GLU CA . 53420 1 27 . 1 . 1 21 21 ASN H H 1 8.34 0.08 . 1 . . . . . -5 ASN H . 53420 1 28 . 1 . 1 21 21 ASN C C 13 174.84 0.08 . 1 . . . . . -5 ASN C . 53420 1 29 . 1 . 1 21 21 ASN CA C 13 53.39 0.08 . 1 . . . . . -5 ASN CA . 53420 1 30 . 1 . 1 21 21 ASN CB C 13 38.88 0.08 . 1 . . . . . -5 ASN CB . 53420 1 31 . 1 . 1 21 21 ASN N N 15 118.82 0.08 . 1 . . . . . -5 ASN N . 53420 1 32 . 1 . 1 22 22 LEU H H 1 7.99 0.08 . 1 . . . . . -4 LEU H . 53420 1 33 . 1 . 1 22 22 LEU HD11 H 1 0.87 0.08 . 1 . . . . . -4 LEU MD1 . 53420 1 34 . 1 . 1 22 22 LEU HD12 H 1 0.87 0.08 . 1 . . . . . -4 LEU MD1 . 53420 1 35 . 1 . 1 22 22 LEU HD13 H 1 0.87 0.08 . 1 . . . . . -4 LEU MD1 . 53420 1 36 . 1 . 1 22 22 LEU HD21 H 1 0.8 0.08 . 1 . . . . . -4 LEU MD2 . 53420 1 37 . 1 . 1 22 22 LEU HD22 H 1 0.8 0.08 . 1 . . . . . -4 LEU MD2 . 53420 1 38 . 1 . 1 22 22 LEU HD23 H 1 0.8 0.08 . 1 . . . . . -4 LEU MD2 . 53420 1 39 . 1 . 1 22 22 LEU C C 13 176.71 0.08 . 1 . . . . . -4 LEU C . 53420 1 40 . 1 . 1 22 22 LEU CA C 13 55.44 0.08 . 1 . . . . . -4 LEU CA . 53420 1 41 . 1 . 1 22 22 LEU CB C 13 42.41 0.08 . 1 . . . . . -4 LEU CB . 53420 1 42 . 1 . 1 22 22 LEU CD1 C 13 24.98 0.08 . 1 . . . . . -4 LEU CD1 . 53420 1 43 . 1 . 1 22 22 LEU CD2 C 13 23.48 0.08 . 1 . . . . . -4 LEU CD2 . 53420 1 44 . 1 . 1 22 22 LEU N N 15 121.89 0.08 . 1 . . . . . -4 LEU N . 53420 1 45 . 1 . 1 23 23 TYR H H 1 7.95 0.08 . 1 . . . . . -3 TYR H . 53420 1 46 . 1 . 1 23 23 TYR C C 13 175.3 0.08 . 1 . . . . . -3 TYR C . 53420 1 47 . 1 . 1 23 23 TYR CA C 13 57.58 0.08 . 1 . . . . . -3 TYR CA . 53420 1 48 . 1 . 1 23 23 TYR CB C 13 38.81 0.08 . 1 . . . . . -3 TYR CB . 53420 1 49 . 1 . 1 23 23 TYR N N 15 119.49 0.08 . 1 . . . . . -3 TYR N . 53420 1 50 . 1 . 1 24 24 PHE H H 1 8.07 0.08 . 1 . . . . . -2 PHE H . 53420 1 51 . 1 . 1 24 24 PHE C C 13 175.18 0.08 . 1 . . . . . -2 PHE C . 53420 1 52 . 1 . 1 24 24 PHE CA C 13 57.61 0.08 . 1 . . . . . -2 PHE CA . 53420 1 53 . 1 . 1 24 24 PHE CB C 13 39.83 0.08 . 1 . . . . . -2 PHE CB . 53420 1 54 . 1 . 1 24 24 PHE N N 15 121.91 0.08 . 1 . . . . . -2 PHE N . 53420 1 55 . 1 . 1 25 25 GLN H H 1 8.26 0.08 . 1 . . . . . -1 GLN H . 53420 1 56 . 1 . 1 25 25 GLN C C 13 175.59 0.08 . 1 . . . . . -1 GLN C . 53420 1 57 . 1 . 1 25 25 GLN CA C 13 55.83 0.08 . 1 . . . . . -1 GLN CA . 53420 1 58 . 1 . 1 25 25 GLN CB C 13 29.55 0.08 . 1 . . . . . -1 GLN CB . 53420 1 59 . 1 . 1 25 25 GLN N N 15 123.04 0.08 . 1 . . . . . -1 GLN N . 53420 1 60 . 1 . 1 26 26 GLY H H 1 7.54 0.08 . 1 . . . . . 0 GLY H . 53420 1 61 . 1 . 1 26 26 GLY C C 13 173.23 0.08 . 1 . . . . . 0 GLY C . 53420 1 62 . 1 . 1 26 26 GLY CA C 13 45.03 0.08 . 1 . . . . . 0 GLY CA . 53420 1 63 . 1 . 1 26 26 GLY N N 15 109.19 0.08 . 1 . . . . . 0 GLY N . 53420 1 64 . 1 . 1 27 27 GLU C C 13 176.04 0.08 . 1 . . . . . 1 GLU C . 53420 1 65 . 1 . 1 27 27 GLU CA C 13 55.8 0.08 . 1 . . . . . 1 GLU CA . 53420 1 66 . 1 . 1 27 27 GLU CB C 13 30.78 0.08 . 1 . . . . . 1 GLU CB . 53420 1 67 . 1 . 1 28 28 ILE H H 1 8.73 0.08 . 1 . . . . . 2 ILE H . 53420 1 68 . 1 . 1 28 28 ILE HG21 H 1 0.75 0.08 . 1 . . . . . 2 ILE MG . 53420 1 69 . 1 . 1 28 28 ILE HG22 H 1 0.75 0.08 . 1 . . . . . 2 ILE MG . 53420 1 70 . 1 . 1 28 28 ILE HG23 H 1 0.75 0.08 . 1 . . . . . 2 ILE MG . 53420 1 71 . 1 . 1 28 28 ILE HD11 H 1 0.61 0.08 . 1 . . . . . 2 ILE MD . 53420 1 72 . 1 . 1 28 28 ILE HD12 H 1 0.61 0.08 . 1 . . . . . 2 ILE MD . 53420 1 73 . 1 . 1 28 28 ILE HD13 H 1 0.61 0.08 . 1 . . . . . 2 ILE MD . 53420 1 74 . 1 . 1 28 28 ILE C C 13 175.1 0.08 . 1 . . . . . 2 ILE C . 53420 1 75 . 1 . 1 28 28 ILE CA C 13 62.39 0.08 . 1 . . . . . 2 ILE CA . 53420 1 76 . 1 . 1 28 28 ILE CB C 13 37.37 0.08 . 1 . . . . . 2 ILE CB . 53420 1 77 . 1 . 1 28 28 ILE CG2 C 13 17.87 0.08 . 1 . . . . . 2 ILE CG2 . 53420 1 78 . 1 . 1 28 28 ILE CD1 C 13 12.85 0.08 . 1 . . . . . 2 ILE CD1 . 53420 1 79 . 1 . 1 28 28 ILE N N 15 123.73 0.08 . 1 . . . . . 2 ILE N . 53420 1 80 . 1 . 1 29 29 VAL H H 1 8.48 0.08 . 1 . . . . . 3 VAL H . 53420 1 81 . 1 . 1 29 29 VAL HG11 H 1 0.93 0.08 . 1 . . . . . 3 VAL MG1 . 53420 1 82 . 1 . 1 29 29 VAL HG12 H 1 0.93 0.08 . 1 . . . . . 3 VAL MG1 . 53420 1 83 . 1 . 1 29 29 VAL HG13 H 1 0.93 0.08 . 1 . . . . . 3 VAL MG1 . 53420 1 84 . 1 . 1 29 29 VAL HG21 H 1 0.98 0.08 . 1 . . . . . 3 VAL MG2 . 53420 1 85 . 1 . 1 29 29 VAL HG22 H 1 0.98 0.08 . 1 . . . . . 3 VAL MG2 . 53420 1 86 . 1 . 1 29 29 VAL HG23 H 1 0.98 0.08 . 1 . . . . . 3 VAL MG2 . 53420 1 87 . 1 . 1 29 29 VAL C C 13 176.16 0.08 . 1 . . . . . 3 VAL C . 53420 1 88 . 1 . 1 29 29 VAL CA C 13 62.04 0.08 . 1 . . . . . 3 VAL CA . 53420 1 89 . 1 . 1 29 29 VAL CB C 13 33.57 0.08 . 1 . . . . . 3 VAL CB . 53420 1 90 . 1 . 1 29 29 VAL CG1 C 13 21.18 0.08 . 1 . . . . . 3 VAL CG1 . 53420 1 91 . 1 . 1 29 29 VAL CG2 C 13 21.38 0.08 . 1 . . . . . 3 VAL CG2 . 53420 1 92 . 1 . 1 29 29 VAL N N 15 130.85 0.08 . 1 . . . . . 3 VAL N . 53420 1 93 . 1 . 1 30 30 LEU H H 1 9.17 0.08 . 1 . . . . . 4 LEU H . 53420 1 94 . 1 . 1 30 30 LEU HD11 H 1 0.69 0.08 . 1 . . . . . 4 LEU MD1 . 53420 1 95 . 1 . 1 30 30 LEU HD12 H 1 0.69 0.08 . 1 . . . . . 4 LEU MD1 . 53420 1 96 . 1 . 1 30 30 LEU HD13 H 1 0.69 0.08 . 1 . . . . . 4 LEU MD1 . 53420 1 97 . 1 . 1 30 30 LEU HD21 H 1 0.6 0.08 . 1 . . . . . 4 LEU MD2 . 53420 1 98 . 1 . 1 30 30 LEU HD22 H 1 0.6 0.08 . 1 . . . . . 4 LEU MD2 . 53420 1 99 . 1 . 1 30 30 LEU HD23 H 1 0.6 0.08 . 1 . . . . . 4 LEU MD2 . 53420 1 100 . 1 . 1 30 30 LEU C C 13 176.1 0.08 . 1 . . . . . 4 LEU C . 53420 1 101 . 1 . 1 30 30 LEU CA C 13 53.04 0.08 . 1 . . . . . 4 LEU CA . 53420 1 102 . 1 . 1 30 30 LEU CB C 13 42.61 0.08 . 1 . . . . . 4 LEU CB . 53420 1 103 . 1 . 1 30 30 LEU CD1 C 13 20.7 0.08 . 1 . . . . . 4 LEU CD1 . 53420 1 104 . 1 . 1 30 30 LEU CD2 C 13 24.05 0.08 . 1 . . . . . 4 LEU CD2 . 53420 1 105 . 1 . 1 30 30 LEU N N 15 130.96 0.08 . 1 . . . . . 4 LEU N . 53420 1 106 . 1 . 1 31 31 THR H H 1 9.56 0.08 . 1 . . . . . 5 THR H . 53420 1 107 . 1 . 1 31 31 THR HG21 H 1 1.23 0.08 . 1 . . . . . 5 THR MG . 53420 1 108 . 1 . 1 31 31 THR HG22 H 1 1.23 0.08 . 1 . . . . . 5 THR MG . 53420 1 109 . 1 . 1 31 31 THR HG23 H 1 1.23 0.08 . 1 . . . . . 5 THR MG . 53420 1 110 . 1 . 1 31 31 THR C C 13 175.29 0.08 . 1 . . . . . 5 THR C . 53420 1 111 . 1 . 1 31 31 THR CA C 13 61.88 0.08 . 1 . . . . . 5 THR CA . 53420 1 112 . 1 . 1 31 31 THR CB C 13 70.25 0.08 . 1 . . . . . 5 THR CB . 53420 1 113 . 1 . 1 31 31 THR CG2 C 13 21.47 0.08 . 1 . . . . . 5 THR CG2 . 53420 1 114 . 1 . 1 31 31 THR N N 15 119.27 0.08 . 1 . . . . . 5 THR N . 53420 1 115 . 1 . 1 32 32 GLN H H 1 9.96 0.08 . 1 . . . . . 6 GLN H . 53420 1 116 . 1 . 1 32 32 GLN C C 13 175.3 0.08 . 1 . . . . . 6 GLN C . 53420 1 117 . 1 . 1 32 32 GLN CA C 13 55.77 0.08 . 1 . . . . . 6 GLN CA . 53420 1 118 . 1 . 1 32 32 GLN N N 15 130.23 0.08 . 1 . . . . . 6 GLN N . 53420 1 119 . 1 . 1 33 33 SER H H 1 8.38 0.08 . 1 . . . . . 7 SER H . 53420 1 120 . 1 . 1 33 33 SER C C 13 171.76 0.08 . 1 . . . . . 7 SER C . 53420 1 121 . 1 . 1 33 33 SER CA C 13 55.83 0.08 . 1 . . . . . 7 SER CA . 53420 1 122 . 1 . 1 33 33 SER N N 15 116.21 0.08 . 1 . . . . . 7 SER N . 53420 1 123 . 1 . 1 35 35 GLY C C 13 175.16 0.08 . 1 . . . . . 9 GLY C . 53420 1 124 . 1 . 1 35 35 GLY CA C 13 47.67 0.08 . 1 . . . . . 9 GLY CA . 53420 1 125 . 1 . 1 36 36 THR H H 1 7.81 0.08 . 1 . . . . . 10 THR H . 53420 1 126 . 1 . 1 36 36 THR HG21 H 1 1.14 0.08 . 1 . . . . . 10 THR MG . 53420 1 127 . 1 . 1 36 36 THR HG22 H 1 1.14 0.08 . 1 . . . . . 10 THR MG . 53420 1 128 . 1 . 1 36 36 THR HG23 H 1 1.14 0.08 . 1 . . . . . 10 THR MG . 53420 1 129 . 1 . 1 36 36 THR C C 13 172.46 0.08 . 1 . . . . . 10 THR C . 53420 1 130 . 1 . 1 36 36 THR CA C 13 61.28 0.08 . 1 . . . . . 10 THR CA . 53420 1 131 . 1 . 1 36 36 THR CB C 13 72.13 0.08 . 1 . . . . . 10 THR CB . 53420 1 132 . 1 . 1 36 36 THR CG2 C 13 21.64 0.08 . 1 . . . . . 10 THR CG2 . 53420 1 133 . 1 . 1 36 36 THR N N 15 115.41 0.08 . 1 . . . . . 10 THR N . 53420 1 134 . 1 . 1 37 37 LEU H H 1 9.16 0.08 . 1 . . . . . 11 LEU H . 53420 1 135 . 1 . 1 37 37 LEU HD11 H 1 0.94 0.08 . 1 . . . . . 11 LEU MD1 . 53420 1 136 . 1 . 1 37 37 LEU HD12 H 1 0.94 0.08 . 1 . . . . . 11 LEU MD1 . 53420 1 137 . 1 . 1 37 37 LEU HD13 H 1 0.94 0.08 . 1 . . . . . 11 LEU MD1 . 53420 1 138 . 1 . 1 37 37 LEU HD21 H 1 1.01 0.08 . 1 . . . . . 11 LEU MD2 . 53420 1 139 . 1 . 1 37 37 LEU HD22 H 1 1.01 0.08 . 1 . . . . . 11 LEU MD2 . 53420 1 140 . 1 . 1 37 37 LEU HD23 H 1 1.01 0.08 . 1 . . . . . 11 LEU MD2 . 53420 1 141 . 1 . 1 37 37 LEU C C 13 173.98 0.08 . 1 . . . . . 11 LEU C . 53420 1 142 . 1 . 1 37 37 LEU CA C 13 53.83 0.08 . 1 . . . . . 11 LEU CA . 53420 1 143 . 1 . 1 37 37 LEU CB C 13 46.32 0.08 . 1 . . . . . 11 LEU CB . 53420 1 144 . 1 . 1 37 37 LEU CD1 C 13 24.92 0.08 . 1 . . . . . 11 LEU CD1 . 53420 1 145 . 1 . 1 37 37 LEU CD2 C 13 25.65 0.08 . 1 . . . . . 11 LEU CD2 . 53420 1 146 . 1 . 1 37 37 LEU N N 15 127.68 0.08 . 1 . . . . . 11 LEU N . 53420 1 147 . 1 . 1 38 38 SER C C 13 173.95 0.08 . 1 . . . . . 12 SER C . 53420 1 148 . 1 . 1 38 38 SER CA C 13 56.35 0.08 . 1 . . . . . 12 SER CA . 53420 1 149 . 1 . 1 38 38 SER CB C 13 62.92 0.08 . 1 . . . . . 12 SER CB . 53420 1 150 . 1 . 1 39 39 LEU H H 1 8.59 0.08 . 1 . . . . . 13 LEU H . 53420 1 151 . 1 . 1 39 39 LEU HD11 H 1 0.82 0.08 . 1 . . . . . 13 LEU MD1 . 53420 1 152 . 1 . 1 39 39 LEU HD12 H 1 0.82 0.08 . 1 . . . . . 13 LEU MD1 . 53420 1 153 . 1 . 1 39 39 LEU HD13 H 1 0.82 0.08 . 1 . . . . . 13 LEU MD1 . 53420 1 154 . 1 . 1 39 39 LEU HD21 H 1 1.03 0.08 . 1 . . . . . 13 LEU MD2 . 53420 1 155 . 1 . 1 39 39 LEU HD22 H 1 1.03 0.08 . 1 . . . . . 13 LEU MD2 . 53420 1 156 . 1 . 1 39 39 LEU HD23 H 1 1.03 0.08 . 1 . . . . . 13 LEU MD2 . 53420 1 157 . 1 . 1 39 39 LEU C C 13 175.55 0.08 . 1 . . . . . 13 LEU C . 53420 1 158 . 1 . 1 39 39 LEU CA C 13 53.28 0.08 . 1 . . . . . 13 LEU CA . 53420 1 159 . 1 . 1 39 39 LEU CB C 13 48.25 0.08 . 1 . . . . . 13 LEU CB . 53420 1 160 . 1 . 1 39 39 LEU CD1 C 13 28.01 0.08 . 1 . . . . . 13 LEU CD1 . 53420 1 161 . 1 . 1 39 39 LEU CD2 C 13 23.52 0.08 . 1 . . . . . 13 LEU CD2 . 53420 1 162 . 1 . 1 39 39 LEU N N 15 125.89 0.08 . 1 . . . . . 13 LEU N . 53420 1 163 . 1 . 1 40 40 SER H H 1 9.09 0.08 . 1 . . . . . 14 SER H . 53420 1 164 . 1 . 1 40 40 SER C C 13 171.79 0.08 . 1 . . . . . 14 SER C . 53420 1 165 . 1 . 1 40 40 SER CA C 13 56.96 0.08 . 1 . . . . . 14 SER CA . 53420 1 166 . 1 . 1 40 40 SER CB C 13 63.14 0.08 . 1 . . . . . 14 SER CB . 53420 1 167 . 1 . 1 40 40 SER N N 15 117.78 0.08 . 1 . . . . . 14 SER N . 53420 1 168 . 1 . 1 41 41 PRO C C 13 176.97 0.08 . 1 . . . . . 15 PRO C . 53420 1 169 . 1 . 1 41 41 PRO CA C 13 64.17 0.08 . 1 . . . . . 15 PRO CA . 53420 1 170 . 1 . 1 41 41 PRO CB C 13 31.35 0.08 . 1 . . . . . 15 PRO CB . 53420 1 171 . 1 . 1 42 42 GLY H H 1 9.73 0.08 . 1 . . . . . 16 GLY H . 53420 1 172 . 1 . 1 42 42 GLY C C 13 174.35 0.08 . 1 . . . . . 16 GLY C . 53420 1 173 . 1 . 1 42 42 GLY CA C 13 44.84 0.08 . 1 . . . . . 16 GLY CA . 53420 1 174 . 1 . 1 42 42 GLY N N 15 113.14 0.08 . 1 . . . . . 16 GLY N . 53420 1 175 . 1 . 1 43 43 GLU H H 1 7.59 0.08 . 1 . . . . . 17 GLU H . 53420 1 176 . 1 . 1 43 43 GLU C C 13 173.81 0.08 . 1 . . . . . 17 GLU C . 53420 1 177 . 1 . 1 43 43 GLU CA C 13 57.02 0.08 . 1 . . . . . 17 GLU CA . 53420 1 178 . 1 . 1 43 43 GLU CB C 13 31.5 0.08 . 1 . . . . . 17 GLU CB . 53420 1 179 . 1 . 1 43 43 GLU N N 15 119.86 0.08 . 1 . . . . . 17 GLU N . 53420 1 180 . 1 . 1 44 44 ARG H H 1 8.06 0.08 . 1 . . . . . 18 ARG H . 53420 1 181 . 1 . 1 44 44 ARG C C 13 175.25 0.08 . 1 . . . . . 18 ARG C . 53420 1 182 . 1 . 1 44 44 ARG CA C 13 54.84 0.08 . 1 . . . . . 18 ARG CA . 53420 1 183 . 1 . 1 44 44 ARG CB C 13 32.29 0.08 . 1 . . . . . 18 ARG CB . 53420 1 184 . 1 . 1 44 44 ARG N N 15 120.36 0.08 . 1 . . . . . 18 ARG N . 53420 1 185 . 1 . 1 45 45 ALA H H 1 8.53 0.08 . 1 . . . . . 19 ALA H . 53420 1 186 . 1 . 1 45 45 ALA HB1 H 1 0.97 0.08 . 1 . . . . . 19 ALA MB . 53420 1 187 . 1 . 1 45 45 ALA HB2 H 1 0.97 0.08 . 1 . . . . . 19 ALA MB . 53420 1 188 . 1 . 1 45 45 ALA HB3 H 1 0.97 0.08 . 1 . . . . . 19 ALA MB . 53420 1 189 . 1 . 1 45 45 ALA C C 13 175.44 0.08 . 1 . . . . . 19 ALA C . 53420 1 190 . 1 . 1 45 45 ALA CA C 13 50.27 0.08 . 1 . . . . . 19 ALA CA . 53420 1 191 . 1 . 1 45 45 ALA CB C 13 22.47 0.08 . 1 . . . . . 19 ALA CB . 53420 1 192 . 1 . 1 45 45 ALA N N 15 126.76 0.08 . 1 . . . . . 19 ALA N . 53420 1 193 . 1 . 1 46 46 THR H H 1 8.02 0.08 . 1 . . . . . 20 THR H . 53420 1 194 . 1 . 1 46 46 THR HG21 H 1 1.01 0.08 . 1 . . . . . 20 THR MG . 53420 1 195 . 1 . 1 46 46 THR HG22 H 1 1.01 0.08 . 1 . . . . . 20 THR MG . 53420 1 196 . 1 . 1 46 46 THR HG23 H 1 1.01 0.08 . 1 . . . . . 20 THR MG . 53420 1 197 . 1 . 1 46 46 THR C C 13 172.5 0.08 . 1 . . . . . 20 THR C . 53420 1 198 . 1 . 1 46 46 THR CA C 13 62.21 0.08 . 1 . . . . . 20 THR CA . 53420 1 199 . 1 . 1 46 46 THR CB C 13 70.32 0.08 . 1 . . . . . 20 THR CB . 53420 1 200 . 1 . 1 46 46 THR CG2 C 13 21.59 0.08 . 1 . . . . . 20 THR CG2 . 53420 1 201 . 1 . 1 46 46 THR N N 15 116.8 0.08 . 1 . . . . . 20 THR N . 53420 1 202 . 1 . 1 47 47 LEU H H 1 9.27 0.08 . 1 . . . . . 21 LEU H . 53420 1 203 . 1 . 1 47 47 LEU HD11 H 1 0.39 0.08 . 1 . . . . . 21 LEU MD1 . 53420 1 204 . 1 . 1 47 47 LEU HD12 H 1 0.39 0.08 . 1 . . . . . 21 LEU MD1 . 53420 1 205 . 1 . 1 47 47 LEU HD13 H 1 0.39 0.08 . 1 . . . . . 21 LEU MD1 . 53420 1 206 . 1 . 1 47 47 LEU HD21 H 1 0.62 0.08 . 1 . . . . . 21 LEU MD2 . 53420 1 207 . 1 . 1 47 47 LEU HD22 H 1 0.62 0.08 . 1 . . . . . 21 LEU MD2 . 53420 1 208 . 1 . 1 47 47 LEU HD23 H 1 0.62 0.08 . 1 . . . . . 21 LEU MD2 . 53420 1 209 . 1 . 1 47 47 LEU C C 13 175.46 0.08 . 1 . . . . . 21 LEU C . 53420 1 210 . 1 . 1 47 47 LEU CA C 13 55.5 0.08 . 1 . . . . . 21 LEU CA . 53420 1 211 . 1 . 1 47 47 LEU CB C 13 42.52 0.08 . 1 . . . . . 21 LEU CB . 53420 1 212 . 1 . 1 47 47 LEU CD1 C 13 24.88 0.08 . 1 . . . . . 21 LEU CD1 . 53420 1 213 . 1 . 1 47 47 LEU CD2 C 13 27.32 0.08 . 1 . . . . . 21 LEU CD2 . 53420 1 214 . 1 . 1 47 47 LEU N N 15 129.8 0.08 . 1 . . . . . 21 LEU N . 53420 1 215 . 1 . 1 48 48 SER H H 1 8.61 0.08 . 1 . . . . . 22 SER H . 53420 1 216 . 1 . 1 48 48 SER C C 13 174.98 0.08 . 1 . . . . . 22 SER C . 53420 1 217 . 1 . 1 48 48 SER CA C 13 58.14 0.08 . 1 . . . . . 22 SER CA . 53420 1 218 . 1 . 1 48 48 SER CB C 13 65.28 0.08 . 1 . . . . . 22 SER CB . 53420 1 219 . 1 . 1 48 48 SER N N 15 114.36 0.08 . 1 . . . . . 22 SER N . 53420 1 220 . 1 . 1 50 50 ARG H H 1 8.87 0.08 . 1 . . . . . 24 ARG H . 53420 1 221 . 1 . 1 50 50 ARG C C 13 175.08 0.08 . 1 . . . . . 24 ARG C . 53420 1 222 . 1 . 1 50 50 ARG CA C 13 54.18 0.08 . 1 . . . . . 24 ARG CA . 53420 1 223 . 1 . 1 50 50 ARG CB C 13 32.76 0.08 . 1 . . . . . 24 ARG CB . 53420 1 224 . 1 . 1 50 50 ARG N N 15 128.27 0.08 . 1 . . . . . 24 ARG N . 53420 1 225 . 1 . 1 51 51 ALA H H 1 9.39 0.08 . 1 . . . . . 25 ALA H . 53420 1 226 . 1 . 1 51 51 ALA HB1 H 1 1.45 0.08 . 1 . . . . . 25 ALA MB . 53420 1 227 . 1 . 1 51 51 ALA HB2 H 1 1.45 0.08 . 1 . . . . . 25 ALA MB . 53420 1 228 . 1 . 1 51 51 ALA HB3 H 1 1.45 0.08 . 1 . . . . . 25 ALA MB . 53420 1 229 . 1 . 1 51 51 ALA C C 13 178.14 0.08 . 1 . . . . . 25 ALA C . 53420 1 230 . 1 . 1 51 51 ALA CA C 13 50.34 0.08 . 1 . . . . . 25 ALA CA . 53420 1 231 . 1 . 1 51 51 ALA CB C 13 23.32 0.08 . 1 . . . . . 25 ALA CB . 53420 1 232 . 1 . 1 51 51 ALA N N 15 128.53 0.08 . 1 . . . . . 25 ALA N . 53420 1 233 . 1 . 1 52 52 SER H H 1 8.56 0.08 . 1 . . . . . 26 SER H . 53420 1 234 . 1 . 1 52 52 SER C C 13 173.71 0.08 . 1 . . . . . 26 SER C . 53420 1 235 . 1 . 1 52 52 SER CA C 13 60.5 0.08 . 1 . . . . . 26 SER CA . 53420 1 236 . 1 . 1 52 52 SER CB C 13 62.83 0.08 . 1 . . . . . 26 SER CB . 53420 1 237 . 1 . 1 52 52 SER N N 15 114.86 0.08 . 1 . . . . . 26 SER N . 53420 1 238 . 1 . 1 53 53 GLN H H 1 7.34 0.08 . 1 . . . . . 27 GLN H . 53420 1 239 . 1 . 1 53 53 GLN C C 13 173.09 0.08 . 1 . . . . . 27 GLN C . 53420 1 240 . 1 . 1 53 53 GLN CA C 13 53.75 0.08 . 1 . . . . . 27 GLN CA . 53420 1 241 . 1 . 1 53 53 GLN CB C 13 32.72 0.08 . 1 . . . . . 27 GLN CB . 53420 1 242 . 1 . 1 53 53 GLN N N 15 117.45 0.08 . 1 . . . . . 27 GLN N . 53420 1 243 . 1 . 1 54 54 SER H H 1 8.18 0.08 . 1 . . . . . 28 SER H . 53420 1 244 . 1 . 1 54 54 SER C C 13 174.34 0.08 . 1 . . . . . 28 SER C . 53420 1 245 . 1 . 1 54 54 SER CA C 13 59.71 0.08 . 1 . . . . . 28 SER CA . 53420 1 246 . 1 . 1 54 54 SER CB C 13 63.18 0.08 . 1 . . . . . 28 SER CB . 53420 1 247 . 1 . 1 54 54 SER N N 15 112.61 0.08 . 1 . . . . . 28 SER N . 53420 1 248 . 1 . 1 55 55 VAL H H 1 8.38 0.08 . 1 . . . . . 29 VAL H . 53420 1 249 . 1 . 1 55 55 VAL HG11 H 1 0.77 0.08 . 1 . . . . . 29 VAL MG1 . 53420 1 250 . 1 . 1 55 55 VAL HG12 H 1 0.77 0.08 . 1 . . . . . 29 VAL MG1 . 53420 1 251 . 1 . 1 55 55 VAL HG13 H 1 0.77 0.08 . 1 . . . . . 29 VAL MG1 . 53420 1 252 . 1 . 1 55 55 VAL HG21 H 1 0.84 0.08 . 1 . . . . . 29 VAL MG2 . 53420 1 253 . 1 . 1 55 55 VAL HG22 H 1 0.84 0.08 . 1 . . . . . 29 VAL MG2 . 53420 1 254 . 1 . 1 55 55 VAL HG23 H 1 0.84 0.08 . 1 . . . . . 29 VAL MG2 . 53420 1 255 . 1 . 1 55 55 VAL C C 13 176.35 0.08 . 1 . . . . . 29 VAL C . 53420 1 256 . 1 . 1 55 55 VAL CA C 13 61.48 0.08 . 1 . . . . . 29 VAL CA . 53420 1 257 . 1 . 1 55 55 VAL CB C 13 33.6 0.08 . 1 . . . . . 29 VAL CB . 53420 1 258 . 1 . 1 55 55 VAL CG1 C 13 21.74 0.08 . 1 . . . . . 29 VAL CG1 . 53420 1 259 . 1 . 1 55 55 VAL CG2 C 13 21.3 0.08 . 1 . . . . . 29 VAL CG2 . 53420 1 260 . 1 . 1 55 55 VAL N N 15 125.44 0.08 . 1 . . . . . 29 VAL N . 53420 1 261 . 1 . 1 60 60 LEU HD11 H 1 0.02 0.08 . 1 . . . . . 34 LEU MD1 . 53420 1 262 . 1 . 1 60 60 LEU HD12 H 1 0.02 0.08 . 1 . . . . . 34 LEU MD1 . 53420 1 263 . 1 . 1 60 60 LEU HD13 H 1 0.02 0.08 . 1 . . . . . 34 LEU MD1 . 53420 1 264 . 1 . 1 60 60 LEU HD21 H 1 0.12 0.08 . 1 . . . . . 34 LEU MD2 . 53420 1 265 . 1 . 1 60 60 LEU HD22 H 1 0.12 0.08 . 1 . . . . . 34 LEU MD2 . 53420 1 266 . 1 . 1 60 60 LEU HD23 H 1 0.12 0.08 . 1 . . . . . 34 LEU MD2 . 53420 1 267 . 1 . 1 60 60 LEU CD1 C 13 23.01 0.08 . 1 . . . . . 34 LEU CD1 . 53420 1 268 . 1 . 1 60 60 LEU CD2 C 13 22.66 0.08 . 1 . . . . . 34 LEU CD2 . 53420 1 269 . 1 . 1 61 61 ALA HB1 H 1 1.44 0.08 . 1 . . . . . 35 ALA MB . 53420 1 270 . 1 . 1 61 61 ALA HB2 H 1 1.44 0.08 . 1 . . . . . 35 ALA MB . 53420 1 271 . 1 . 1 61 61 ALA HB3 H 1 1.44 0.08 . 1 . . . . . 35 ALA MB . 53420 1 272 . 1 . 1 61 61 ALA CB C 13 23.75 0.08 . 1 . . . . . 35 ALA C . 53420 1 273 . 1 . 1 67 67 PRO CA C 13 64.2 0.08 . 1 . . . . . 41 PRO CA . 53420 1 274 . 1 . 1 68 68 GLY H H 1 8.62 0.08 . 1 . . . . . 42 GLY H . 53420 1 275 . 1 . 1 68 68 GLY C C 13 174.02 0.08 . 1 . . . . . 42 GLY C . 53420 1 276 . 1 . 1 68 68 GLY CA C 13 45.85 0.08 . 1 . . . . . 42 GLY CA . 53420 1 277 . 1 . 1 68 68 GLY N N 15 112.99 0.08 . 1 . . . . . 42 GLY N . 53420 1 278 . 1 . 1 69 69 GLN H H 1 8.04 0.08 . 1 . . . . . 43 GLN H . 53420 1 279 . 1 . 1 69 69 GLN C C 13 174.82 0.08 . 1 . . . . . 43 GLN C . 53420 1 280 . 1 . 1 69 69 GLN CA C 13 54.02 0.08 . 1 . . . . . 43 GLN CA . 53420 1 281 . 1 . 1 69 69 GLN CB C 13 32.17 0.08 . 1 . . . . . 43 GLN CB . 53420 1 282 . 1 . 1 69 69 GLN N N 15 119.19 0.08 . 1 . . . . . 43 GLN N . 53420 1 283 . 1 . 1 70 70 ALA H H 1 8.35 0.08 . 1 . . . . . 44 ALA H . 53420 1 284 . 1 . 1 70 70 ALA HB1 H 1 1.28 0.08 . 1 . . . . . 44 ALA MB . 53420 1 285 . 1 . 1 70 70 ALA HB2 H 1 1.28 0.08 . 1 . . . . . 44 ALA MB . 53420 1 286 . 1 . 1 70 70 ALA HB3 H 1 1.28 0.08 . 1 . . . . . 44 ALA MB . 53420 1 287 . 1 . 1 70 70 ALA C C 13 175.5 0.08 . 1 . . . . . 44 ALA C . 53420 1 288 . 1 . 1 70 70 ALA CA C 13 50.34 0.08 . 1 . . . . . 44 ALA CA . 53420 1 289 . 1 . 1 70 70 ALA CB C 13 18.96 0.08 . 1 . . . . . 44 ALA CB . 53420 1 290 . 1 . 1 70 70 ALA N N 15 121.76 0.08 . 1 . . . . . 44 ALA N . 53420 1 291 . 1 . 1 73 73 LEU HD11 H 1 0.38 0.08 . 1 . . . . . 47 LEU MD1 . 53420 1 292 . 1 . 1 73 73 LEU HD12 H 1 0.38 0.08 . 1 . . . . . 47 LEU MD1 . 53420 1 293 . 1 . 1 73 73 LEU HD13 H 1 0.38 0.08 . 1 . . . . . 47 LEU MD1 . 53420 1 294 . 1 . 1 73 73 LEU HD21 H 1 0.35 0.08 . 1 . . . . . 47 LEU MD2 . 53420 1 295 . 1 . 1 73 73 LEU HD22 H 1 0.35 0.08 . 1 . . . . . 47 LEU MD2 . 53420 1 296 . 1 . 1 73 73 LEU HD23 H 1 0.35 0.08 . 1 . . . . . 47 LEU MD2 . 53420 1 297 . 1 . 1 73 73 LEU CD1 C 13 23.12 0.08 . 1 . . . . . 47 LEU CD1 . 53420 1 298 . 1 . 1 73 73 LEU CD2 C 13 27.48 0.08 . 1 . . . . . 47 LEU CD2 . 53420 1 299 . 1 . 1 74 74 LEU HD11 H 1 0.69 0.08 . 1 . . . . . 48 LEU MD1 . 53420 1 300 . 1 . 1 74 74 LEU HD12 H 1 0.69 0.08 . 1 . . . . . 48 LEU MD1 . 53420 1 301 . 1 . 1 74 74 LEU HD13 H 1 0.69 0.08 . 1 . . . . . 48 LEU MD1 . 53420 1 302 . 1 . 1 74 74 LEU HD21 H 1 0.38 0.08 . 1 . . . . . 48 LEU MD2 . 53420 1 303 . 1 . 1 74 74 LEU HD22 H 1 0.38 0.08 . 1 . . . . . 48 LEU MD2 . 53420 1 304 . 1 . 1 74 74 LEU HD23 H 1 0.38 0.08 . 1 . . . . . 48 LEU MD2 . 53420 1 305 . 1 . 1 74 74 LEU C C 13 175.92 0.08 . 1 . . . . . 48 LEU C . 53420 1 306 . 1 . 1 74 74 LEU CA C 13 54.98 0.08 . 1 . . . . . 48 LEU CA . 53420 1 307 . 1 . 1 74 74 LEU CD1 C 13 27.15 0.08 . 1 . . . . . 48 LEU CD1 . 53420 1 308 . 1 . 1 74 74 LEU CD2 C 13 23.12 0.08 . 1 . . . . . 48 LEU CD2 . 53420 1 309 . 1 . 1 75 75 ILE H H 1 7.12 0.08 . 1 . . . . . 49 ILE H . 53420 1 310 . 1 . 1 75 75 ILE HG21 H 1 0.63 0.08 . 1 . . . . . 49 ILE MG . 53420 1 311 . 1 . 1 75 75 ILE HG22 H 1 0.63 0.08 . 1 . . . . . 49 ILE MG . 53420 1 312 . 1 . 1 75 75 ILE HG23 H 1 0.63 0.08 . 1 . . . . . 49 ILE MG . 53420 1 313 . 1 . 1 75 75 ILE HD11 H 1 0.49 0.08 . 1 . . . . . 49 ILE MD . 53420 1 314 . 1 . 1 75 75 ILE HD12 H 1 0.49 0.08 . 1 . . . . . 49 ILE MD . 53420 1 315 . 1 . 1 75 75 ILE HD13 H 1 0.49 0.08 . 1 . . . . . 49 ILE MD . 53420 1 316 . 1 . 1 75 75 ILE C C 13 173.88 0.08 . 1 . . . . . 49 ILE C . 53420 1 317 . 1 . 1 75 75 ILE CA C 13 56.76 0.08 . 1 . . . . . 49 ILE CA . 53420 1 318 . 1 . 1 75 75 ILE CB C 13 43.19 0.08 . 1 . . . . . 49 ILE CB . 53420 1 319 . 1 . 1 75 75 ILE CG2 C 13 17.67 0.08 . 1 . . . . . 49 ILE CG2 . 53420 1 320 . 1 . 1 75 75 ILE CD1 C 13 11.6 0.08 . 1 . . . . . 49 ILE CD1 . 53420 1 321 . 1 . 1 75 75 ILE N N 15 117.4 0.08 . 1 . . . . . 49 ILE N . 53420 1 322 . 1 . 1 76 76 TYR H H 1 9.08 0.08 . 1 . . . . . 50 TYR H . 53420 1 323 . 1 . 1 76 76 TYR C C 13 173.25 0.08 . 1 . . . . . 50 TYR C . 53420 1 324 . 1 . 1 76 76 TYR CA C 13 55.19 0.08 . 1 . . . . . 50 TYR CA . 53420 1 325 . 1 . 1 76 76 TYR CB C 13 40.55 0.08 . 1 . . . . . 50 TYR CB . 53420 1 326 . 1 . 1 76 76 TYR N N 15 122.37 0.08 . 1 . . . . . 50 TYR N . 53420 1 327 . 1 . 1 77 77 GLY H H 1 7.92 0.08 . 1 . . . . . 51 GLY H . 53420 1 328 . 1 . 1 77 77 GLY C C 13 177.93 0.08 . 1 . . . . . 51 GLY C . 53420 1 329 . 1 . 1 77 77 GLY CA C 13 48.54 0.08 . 1 . . . . . 51 GLY CA . 53420 1 330 . 1 . 1 77 77 GLY N N 15 110.32 0.08 . 1 . . . . . 51 GLY N . 53420 1 331 . 1 . 1 78 78 ALA H H 1 9.1 0.08 . 1 . . . . . 52 ALA H . 53420 1 332 . 1 . 1 78 78 ALA HB1 H 1 1.42 0.08 . 1 . . . . . 52 ALA MB . 53420 1 333 . 1 . 1 78 78 ALA HB2 H 1 1.42 0.08 . 1 . . . . . 52 ALA MB . 53420 1 334 . 1 . 1 78 78 ALA HB3 H 1 1.42 0.08 . 1 . . . . . 52 ALA MB . 53420 1 335 . 1 . 1 78 78 ALA C C 13 178.7 0.08 . 1 . . . . . 52 ALA C . 53420 1 336 . 1 . 1 78 78 ALA CA C 13 57.68 0.08 . 1 . . . . . 52 ALA CA . 53420 1 337 . 1 . 1 78 78 ALA CB C 13 19.24 0.08 . 1 . . . . . 52 ALA CB . 53420 1 338 . 1 . 1 78 78 ALA N N 15 116.62 0.08 . 1 . . . . . 52 ALA N . 53420 1 339 . 1 . 1 79 79 PHE H H 1 8.2 0.08 . 1 . . . . . 53 PHE H . 53420 1 340 . 1 . 1 79 79 PHE C C 13 177.32 0.08 . 1 . . . . . 53 PHE C . 53420 1 341 . 1 . 1 79 79 PHE CA C 13 56.1 0.08 . 1 . . . . . 53 PHE CA . 53420 1 342 . 1 . 1 79 79 PHE CB C 13 42.11 0.08 . 1 . . . . . 53 PHE CB . 53420 1 343 . 1 . 1 79 79 PHE N N 15 114.48 0.08 . 1 . . . . . 53 PHE N . 53420 1 344 . 1 . 1 80 80 SER H H 1 8.15 0.08 . 1 . . . . . 54 SER H . 53420 1 345 . 1 . 1 80 80 SER C C 13 172.12 0.08 . 1 . . . . . 54 SER C . 53420 1 346 . 1 . 1 80 80 SER CA C 13 59.17 0.08 . 1 . . . . . 54 SER CA . 53420 1 347 . 1 . 1 80 80 SER CB C 13 62.51 0.08 . 1 . . . . . 54 SER CB . 53420 1 348 . 1 . 1 80 80 SER N N 15 119.28 0.08 . 1 . . . . . 54 SER N . 53420 1 349 . 1 . 1 81 81 ARG H H 1 8.64 0.08 . 1 . . . . . 55 ARG H . 53420 1 350 . 1 . 1 81 81 ARG C C 13 177.19 0.08 . 1 . . . . . 55 ARG C . 53420 1 351 . 1 . 1 81 81 ARG CA C 13 56.49 0.08 . 1 . . . . . 55 ARG CA . 53420 1 352 . 1 . 1 81 81 ARG CB C 13 31.69 0.08 . 1 . . . . . 55 ARG CB . 53420 1 353 . 1 . 1 81 81 ARG N N 15 125.28 0.08 . 1 . . . . . 55 ARG N . 53420 1 354 . 1 . 1 82 82 ALA H H 1 7.96 0.08 . 1 . . . . . 56 ALA H . 53420 1 355 . 1 . 1 82 82 ALA HB1 H 1 1.17 0.08 . 1 . . . . . 56 ALA MB . 53420 1 356 . 1 . 1 82 82 ALA HB2 H 1 1.17 0.08 . 1 . . . . . 56 ALA MB . 53420 1 357 . 1 . 1 82 82 ALA HB3 H 1 1.17 0.08 . 1 . . . . . 56 ALA MB . 53420 1 358 . 1 . 1 82 82 ALA C C 13 176.66 0.08 . 1 . . . . . 56 ALA C . 53420 1 359 . 1 . 1 82 82 ALA CA C 13 51.76 0.08 . 1 . . . . . 56 ALA CA . 53420 1 360 . 1 . 1 82 82 ALA CB C 13 18.75 0.08 . 1 . . . . . 56 ALA CB . 53420 1 361 . 1 . 1 82 82 ALA N N 15 126.32 0.08 . 1 . . . . . 56 ALA N . 53420 1 362 . 1 . 1 83 83 THR H H 1 7.88 0.08 . 1 . . . . . 57 THR H . 53420 1 363 . 1 . 1 83 83 THR HG21 H 1 1.16 0.08 . 1 . . . . . 57 THR MG . 53420 1 364 . 1 . 1 83 83 THR HG22 H 1 1.16 0.08 . 1 . . . . . 57 THR MG . 53420 1 365 . 1 . 1 83 83 THR HG23 H 1 1.16 0.08 . 1 . . . . . 57 THR MG . 53420 1 366 . 1 . 1 83 83 THR CA C 13 64.6 0.08 . 1 . . . . . 57 THR CA . 53420 1 367 . 1 . 1 83 83 THR CB C 13 69.25 0.08 . 1 . . . . . 57 THR CB . 53420 1 368 . 1 . 1 83 83 THR CG2 C 13 21.74 0.08 . 1 . . . . . 57 THR CG2 . 53420 1 369 . 1 . 1 83 83 THR N N 15 116.64 0.08 . 1 . . . . . 57 THR N . 53420 1 370 . 1 . 1 85 85 ILE HG21 H 1 0.97 0.08 . 1 . . . . . 59 ILE MG . 53420 1 371 . 1 . 1 85 85 ILE HG22 H 1 0.97 0.08 . 1 . . . . . 59 ILE MG . 53420 1 372 . 1 . 1 85 85 ILE HG23 H 1 0.97 0.08 . 1 . . . . . 59 ILE MG . 53420 1 373 . 1 . 1 85 85 ILE HD11 H 1 0.66 0.08 . 1 . . . . . 59 ILE MD . 53420 1 374 . 1 . 1 85 85 ILE HD12 H 1 0.66 0.08 . 1 . . . . . 59 ILE MD . 53420 1 375 . 1 . 1 85 85 ILE HD13 H 1 0.66 0.08 . 1 . . . . . 59 ILE MD . 53420 1 376 . 1 . 1 85 85 ILE CG2 C 13 16.2 0.08 . 1 . . . . . 59 ILE CG2 . 53420 1 377 . 1 . 1 85 85 ILE CD1 C 13 8.51 0.08 . 1 . . . . . 59 ILE CD1 . 53420 1 378 . 1 . 1 87 87 ASP C C 13 176.22 0.08 . 1 . . . . . 61 ASP C . 53420 1 379 . 1 . 1 87 87 ASP CA C 13 55.83 0.08 . 1 . . . . . 61 ASP CA . 53420 1 380 . 1 . 1 88 88 ARG H H 1 7.06 0.08 . 1 . . . . . 62 ARG H . 53420 1 381 . 1 . 1 88 88 ARG C C 13 175.64 0.08 . 1 . . . . . 62 ARG C . 53420 1 382 . 1 . 1 88 88 ARG CA C 13 56.73 0.08 . 1 . . . . . 62 ARG CA . 53420 1 383 . 1 . 1 88 88 ARG CB C 13 29.46 0.08 . 1 . . . . . 62 ARG CB . 53420 1 384 . 1 . 1 88 88 ARG N N 15 113.64 0.08 . 1 . . . . . 62 ARG N . 53420 1 385 . 1 . 1 89 89 PHE H H 1 7.58 0.08 . 1 . . . . . 63 PHE H . 53420 1 386 . 1 . 1 89 89 PHE C C 13 174.63 0.08 . 1 . . . . . 63 PHE C . 53420 1 387 . 1 . 1 89 89 PHE CA C 13 57.96 0.08 . 1 . . . . . 63 PHE CA . 53420 1 388 . 1 . 1 89 89 PHE CB C 13 40.26 0.08 . 1 . . . . . 63 PHE CB . 53420 1 389 . 1 . 1 89 89 PHE N N 15 119.86 0.08 . 1 . . . . . 63 PHE N . 53420 1 390 . 1 . 1 90 90 SER H H 1 8.79 0.08 . 1 . . . . . 64 SER H . 53420 1 391 . 1 . 1 90 90 SER C C 13 172.75 0.08 . 1 . . . . . 64 SER C . 53420 1 392 . 1 . 1 90 90 SER CA C 13 57.38 0.08 . 1 . . . . . 64 SER CA . 53420 1 393 . 1 . 1 90 90 SER CB C 13 65.64 0.08 . 1 . . . . . 64 SER CB . 53420 1 394 . 1 . 1 90 90 SER N N 15 115.27 0.08 . 1 . . . . . 64 SER N . 53420 1 395 . 1 . 1 91 91 GLY H H 1 9.11 0.08 . 1 . . . . . 65 GLY H . 53420 1 396 . 1 . 1 91 91 GLY C C 13 172.46 0.08 . 1 . . . . . 65 GLY C . 53420 1 397 . 1 . 1 91 91 GLY CA C 13 44.02 0.08 . 1 . . . . . 65 GLY CA . 53420 1 398 . 1 . 1 91 91 GLY N N 15 112.84 0.08 . 1 . . . . . 65 GLY N . 53420 1 399 . 1 . 1 92 92 SER H H 1 8.98 0.08 . 1 . . . . . 66 SER H . 53420 1 400 . 1 . 1 92 92 SER C C 13 174.07 0.08 . 1 . . . . . 66 SER C . 53420 1 401 . 1 . 1 92 92 SER CA C 13 57.47 0.08 . 1 . . . . . 66 SER CA . 53420 1 402 . 1 . 1 92 92 SER CB C 13 65.86 0.08 . 1 . . . . . 66 SER CB . 53420 1 403 . 1 . 1 92 92 SER N N 15 113.94 0.08 . 1 . . . . . 66 SER N . 53420 1 404 . 1 . 1 93 93 GLY C C 13 171.9 0.08 . 1 . . . . . 67 GLY C . 53420 1 405 . 1 . 1 93 93 GLY CA C 13 45.57 0.08 . 1 . . . . . 67 GLY CA . 53420 1 406 . 1 . 1 94 94 SER H H 1 7.19 0.08 . 1 . . . . . 68 SER H . 53420 1 407 . 1 . 1 94 94 SER C C 13 174.17 0.08 . 1 . . . . . 68 SER C . 53420 1 408 . 1 . 1 94 94 SER CA C 13 58.29 0.08 . 1 . . . . . 68 SER CA . 53420 1 409 . 1 . 1 94 94 SER CB C 13 64.58 0.08 . 1 . . . . . 68 SER CB . 53420 1 410 . 1 . 1 94 94 SER N N 15 108.66 0.08 . 1 . . . . . 68 SER N . 53420 1 411 . 1 . 1 95 95 GLY H H 1 8.83 0.08 . 1 . . . . . 69 GLY H . 53420 1 412 . 1 . 1 95 95 GLY C C 13 172.89 0.08 . 1 . . . . . 69 GLY C . 53420 1 413 . 1 . 1 95 95 GLY CA C 13 48.03 0.08 . 1 . . . . . 69 GLY CA . 53420 1 414 . 1 . 1 95 95 GLY N N 15 111.26 0.08 . 1 . . . . . 69 GLY N . 53420 1 415 . 1 . 1 96 96 THR H H 1 8.31 0.08 . 1 . . . . . 70 THR H . 53420 1 416 . 1 . 1 96 96 THR HG21 H 1 0.93 0.08 . 1 . . . . . 70 THR MG . 53420 1 417 . 1 . 1 96 96 THR HG22 H 1 0.93 0.08 . 1 . . . . . 70 THR MG . 53420 1 418 . 1 . 1 96 96 THR HG23 H 1 0.93 0.08 . 1 . . . . . 70 THR MG . 53420 1 419 . 1 . 1 96 96 THR C C 13 173.92 0.08 . 1 . . . . . 70 THR C . 53420 1 420 . 1 . 1 96 96 THR CA C 13 61.24 0.08 . 1 . . . . . 70 THR CA . 53420 1 421 . 1 . 1 96 96 THR CB C 13 70.65 0.08 . 1 . . . . . 70 THR CB . 53420 1 422 . 1 . 1 96 96 THR CG2 C 13 20.98 0.08 . 1 . . . . . 70 THR CG2 . 53420 1 423 . 1 . 1 96 96 THR N N 15 115.32 0.08 . 1 . . . . . 70 THR N . 53420 1 424 . 1 . 1 97 97 ASP H H 1 7.37 0.08 . 1 . . . . . 71 ASP H . 53420 1 425 . 1 . 1 97 97 ASP C C 13 173.26 0.08 . 1 . . . . . 71 ASP C . 53420 1 426 . 1 . 1 97 97 ASP CA C 13 54.59 0.08 . 1 . . . . . 71 ASP CA . 53420 1 427 . 1 . 1 97 97 ASP N N 15 122.25 0.08 . 1 . . . . . 71 ASP N . 53420 1 428 . 1 . 1 98 98 PHE H H 1 8.75 0.08 . 1 . . . . . 72 PHE H . 53420 1 429 . 1 . 1 98 98 PHE C C 13 175.75 0.08 . 1 . . . . . 72 PHE C . 53420 1 430 . 1 . 1 98 98 PHE CA C 13 57.28 0.08 . 1 . . . . . 72 PHE CA . 53420 1 431 . 1 . 1 98 98 PHE N N 15 122.56 0.08 . 1 . . . . . 72 PHE N . 53420 1 432 . 1 . 1 99 99 THR H H 1 8.99 0.08 . 1 . . . . . 73 THR H . 53420 1 433 . 1 . 1 99 99 THR HG21 H 1 1.03 0.08 . 1 . . . . . 73 THR MG . 53420 1 434 . 1 . 1 99 99 THR HG22 H 1 1.03 0.08 . 1 . . . . . 73 THR MG . 53420 1 435 . 1 . 1 99 99 THR HG23 H 1 1.03 0.08 . 1 . . . . . 73 THR MG . 53420 1 436 . 1 . 1 99 99 THR C C 13 172.33 0.08 . 1 . . . . . 73 THR C . 53420 1 437 . 1 . 1 99 99 THR CA C 13 61.1 0.08 . 1 . . . . . 73 THR CA . 53420 1 438 . 1 . 1 99 99 THR CB C 13 73.02 0.08 . 1 . . . . . 73 THR CB . 53420 1 439 . 1 . 1 99 99 THR CG2 C 13 22 0.08 . 1 . . . . . 73 THR CG2 . 53420 1 440 . 1 . 1 99 99 THR N N 15 116.77 0.08 . 1 . . . . . 73 THR N . 53420 1 441 . 1 . 1 100 100 LEU H H 1 8.48 0.08 . 1 . . . . . 74 LEU H . 53420 1 442 . 1 . 1 100 100 LEU HD11 H 1 0.28 0.08 . 1 . . . . . 74 LEU MD1 . 53420 1 443 . 1 . 1 100 100 LEU HD12 H 1 0.28 0.08 . 1 . . . . . 74 LEU MD1 . 53420 1 444 . 1 . 1 100 100 LEU HD13 H 1 0.28 0.08 . 1 . . . . . 74 LEU MD1 . 53420 1 445 . 1 . 1 100 100 LEU HD21 H 1 0.23 0.08 . 1 . . . . . 74 LEU MD2 . 53420 1 446 . 1 . 1 100 100 LEU HD22 H 1 0.23 0.08 . 1 . . . . . 74 LEU MD2 . 53420 1 447 . 1 . 1 100 100 LEU HD23 H 1 0.23 0.08 . 1 . . . . . 74 LEU MD2 . 53420 1 448 . 1 . 1 100 100 LEU C C 13 174.38 0.08 . 1 . . . . . 74 LEU C . 53420 1 449 . 1 . 1 100 100 LEU CA C 13 53.14 0.08 . 1 . . . . . 74 LEU CA . 53420 1 450 . 1 . 1 100 100 LEU CB C 13 41.34 0.08 . 1 . . . . . 74 LEU CB . 53420 1 451 . 1 . 1 100 100 LEU CD1 C 13 23.8 0.08 . 1 . . . . . 74 LEU CD1 . 53420 1 452 . 1 . 1 100 100 LEU CD2 C 13 26.68 0.08 . 1 . . . . . 74 LEU CD2 . 53420 1 453 . 1 . 1 100 100 LEU N N 15 127.92 0.08 . 1 . . . . . 74 LEU N . 53420 1 454 . 1 . 1 101 101 THR H H 1 8.97 0.08 . 1 . . . . . 75 THR H . 53420 1 455 . 1 . 1 101 101 THR HG21 H 1 0.9 0.08 . 1 . . . . . 75 THR MG . 53420 1 456 . 1 . 1 101 101 THR HG22 H 1 0.9 0.08 . 1 . . . . . 75 THR MG . 53420 1 457 . 1 . 1 101 101 THR HG23 H 1 0.9 0.08 . 1 . . . . . 75 THR MG . 53420 1 458 . 1 . 1 101 101 THR C C 13 173.47 0.08 . 1 . . . . . 75 THR C . 53420 1 459 . 1 . 1 101 101 THR CA C 13 60.96 0.08 . 1 . . . . . 75 THR CA . 53420 1 460 . 1 . 1 101 101 THR CB C 13 70.42 0.08 . 1 . . . . . 75 THR CB . 53420 1 461 . 1 . 1 101 101 THR CG2 C 13 20.71 0.08 . 1 . . . . . 75 THR CG2 . 53420 1 462 . 1 . 1 101 101 THR N N 15 122.8 0.08 . 1 . . . . . 75 THR N . 53420 1 463 . 1 . 1 102 102 ILE H H 1 8.8 0.08 . 1 . . . . . 76 ILE H . 53420 1 464 . 1 . 1 102 102 ILE HG21 H 1 0.04 0.08 . 1 . . . . . 76 ILE MG . 53420 1 465 . 1 . 1 102 102 ILE HG22 H 1 0.04 0.08 . 1 . . . . . 76 ILE MG . 53420 1 466 . 1 . 1 102 102 ILE HG23 H 1 0.04 0.08 . 1 . . . . . 76 ILE MG . 53420 1 467 . 1 . 1 102 102 ILE HD11 H 1 0.23 0.08 . 1 . . . . . 76 ILE MD . 53420 1 468 . 1 . 1 102 102 ILE HD12 H 1 0.23 0.08 . 1 . . . . . 76 ILE MD . 53420 1 469 . 1 . 1 102 102 ILE HD13 H 1 0.23 0.08 . 1 . . . . . 76 ILE MD . 53420 1 470 . 1 . 1 102 102 ILE C C 13 176.59 0.08 . 1 . . . . . 76 ILE C . 53420 1 471 . 1 . 1 102 102 ILE CA C 13 59.94 0.08 . 1 . . . . . 76 ILE CA . 53420 1 472 . 1 . 1 102 102 ILE CB C 13 38.01 0.08 . 1 . . . . . 76 ILE CB . 53420 1 473 . 1 . 1 102 102 ILE CG2 C 13 17.27 0.08 . 1 . . . . . 76 ILE CG2 . 53420 1 474 . 1 . 1 102 102 ILE CD1 C 13 12.96 0.08 . 1 . . . . . 76 ILE CD1 . 53420 1 475 . 1 . 1 102 102 ILE N N 15 126.6 0.08 . 1 . . . . . 76 ILE N . 53420 1 476 . 1 . 1 103 103 SER H H 1 8.83 0.08 . 1 . . . . . 77 SER H . 53420 1 477 . 1 . 1 103 103 SER CA C 13 61.23 0.08 . 1 . . . . . 77 SER CA . 53420 1 478 . 1 . 1 103 103 SER CB C 13 62.67 0.08 . 1 . . . . . 77 SER CB . 53420 1 479 . 1 . 1 103 103 SER N N 15 121.34 0.08 . 1 . . . . . 77 SER N . 53420 1 480 . 1 . 1 105 105 LEU HD11 H 1 0.5 0.08 . 1 . . . . . 79 LEU MD1 . 53420 1 481 . 1 . 1 105 105 LEU HD12 H 1 0.5 0.08 . 1 . . . . . 79 LEU MD1 . 53420 1 482 . 1 . 1 105 105 LEU HD13 H 1 0.5 0.08 . 1 . . . . . 79 LEU MD1 . 53420 1 483 . 1 . 1 105 105 LEU HD21 H 1 0.32 0.08 . 1 . . . . . 79 LEU MD2 . 53420 1 484 . 1 . 1 105 105 LEU HD22 H 1 0.32 0.08 . 1 . . . . . 79 LEU MD2 . 53420 1 485 . 1 . 1 105 105 LEU HD23 H 1 0.32 0.08 . 1 . . . . . 79 LEU MD2 . 53420 1 486 . 1 . 1 105 105 LEU CD1 C 13 27.8 0.08 . 1 . . . . . 79 LEU CD1 . 53420 1 487 . 1 . 1 105 105 LEU CD2 C 13 25.54 0.08 . 1 . . . . . 79 LEU CD2 . 53420 1 488 . 1 . 1 109 109 ASP C C 13 177.42 0.08 . 1 . . . . . 83 ASP C . 53420 1 489 . 1 . 1 109 109 ASP CA C 13 54.71 0.08 . 1 . . . . . 83 ASP CA . 53420 1 490 . 1 . 1 110 110 PHE H H 1 7.11 0.08 . 1 . . . . . 84 PHE H . 53420 1 491 . 1 . 1 110 110 PHE C C 13 174.35 0.08 . 1 . . . . . 84 PHE C . 53420 1 492 . 1 . 1 110 110 PHE CA C 13 60.72 0.08 . 1 . . . . . 84 PHE CA . 53420 1 493 . 1 . 1 110 110 PHE N N 15 121.49 0.08 . 1 . . . . . 84 PHE N . 53420 1 494 . 1 . 1 111 111 ALA H H 1 8.22 0.08 . 1 . . . . . 85 ALA H . 53420 1 495 . 1 . 1 111 111 ALA HB1 H 1 1.01 0.08 . 1 . . . . . 85 ALA MB . 53420 1 496 . 1 . 1 111 111 ALA HB2 H 1 1.01 0.08 . 1 . . . . . 85 ALA MB . 53420 1 497 . 1 . 1 111 111 ALA HB3 H 1 1.01 0.08 . 1 . . . . . 85 ALA MB . 53420 1 498 . 1 . 1 111 111 ALA C C 13 174.21 0.08 . 1 . . . . . 85 ALA C . 53420 1 499 . 1 . 1 111 111 ALA CA C 13 51.53 0.08 . 1 . . . . . 85 ALA CA . 53420 1 500 . 1 . 1 111 111 ALA CB C 13 20.75 0.08 . 1 . . . . . 85 ALA CB . 53420 1 501 . 1 . 1 111 111 ALA N N 15 128.23 0.08 . 1 . . . . . 85 ALA N . 53420 1 502 . 1 . 1 112 112 VAL H H 1 7.6 0.08 . 1 . . . . . 86 VAL H . 53420 1 503 . 1 . 1 112 112 VAL HG11 H 1 0.31 0.08 . 1 . . . . . 86 VAL MG1 . 53420 1 504 . 1 . 1 112 112 VAL HG12 H 1 0.31 0.08 . 1 . . . . . 86 VAL MG1 . 53420 1 505 . 1 . 1 112 112 VAL HG13 H 1 0.31 0.08 . 1 . . . . . 86 VAL MG1 . 53420 1 506 . 1 . 1 112 112 VAL HG21 H 1 0.89 0.08 . 1 . . . . . 86 VAL MG2 . 53420 1 507 . 1 . 1 112 112 VAL HG22 H 1 0.89 0.08 . 1 . . . . . 86 VAL MG2 . 53420 1 508 . 1 . 1 112 112 VAL HG23 H 1 0.89 0.08 . 1 . . . . . 86 VAL MG2 . 53420 1 509 . 1 . 1 112 112 VAL C C 13 174.24 0.08 . 1 . . . . . 86 VAL C . 53420 1 510 . 1 . 1 112 112 VAL CA C 13 61.84 0.08 . 1 . . . . . 86 VAL CA . 53420 1 511 . 1 . 1 112 112 VAL CB C 13 32.83 0.08 . 1 . . . . . 86 VAL CB . 53420 1 512 . 1 . 1 112 112 VAL CG1 C 13 20.9 0.08 . 1 . . . . . 86 VAL CG1 . 53420 1 513 . 1 . 1 112 112 VAL CG2 C 13 22.5 0.08 . 1 . . . . . 86 VAL CG2 . 53420 1 514 . 1 . 1 112 112 VAL N N 15 118.35 0.08 . 1 . . . . . 86 VAL N . 53420 1 515 . 1 . 1 113 113 TYR H H 1 8.64 0.08 . 1 . . . . . 87 TYR H . 53420 1 516 . 1 . 1 113 113 TYR C C 13 176.56 0.08 . 1 . . . . . 87 TYR C . 53420 1 517 . 1 . 1 113 113 TYR CA C 13 56.42 0.08 . 1 . . . . . 87 TYR CA . 53420 1 518 . 1 . 1 113 113 TYR N N 15 123.49 0.08 . 1 . . . . . 87 TYR N . 53420 1 519 . 1 . 1 114 114 TYR H H 1 9.4 0.08 . 1 . . . . . 88 TYR H . 53420 1 520 . 1 . 1 114 114 TYR CA C 13 57.36 0.08 . 1 . . . . . 88 TYR CA . 53420 1 521 . 1 . 1 114 114 TYR N N 15 120.88 0.08 . 1 . . . . . 88 TYR N . 53420 1 522 . 1 . 1 118 118 TYR C C 13 173.88 0.08 . 1 . . . . . 92 TYR C . 53420 1 523 . 1 . 1 118 118 TYR CA C 13 54.38 0.08 . 1 . . . . . 92 TYR CA . 53420 1 524 . 1 . 1 119 119 GLY H H 1 7.99 0.08 . 1 . . . . . 93 GLY H . 53420 1 525 . 1 . 1 119 119 GLY C C 13 174.04 0.08 . 1 . . . . . 93 GLY C . 53420 1 526 . 1 . 1 119 119 GLY CA C 13 46.14 0.08 . 1 . . . . . 93 GLY CA . 53420 1 527 . 1 . 1 119 119 GLY N N 15 107.59 0.08 . 1 . . . . . 93 GLY N . 53420 1 528 . 1 . 1 120 120 SER H H 1 8.51 0.08 . 1 . . . . . 94 SER H . 53420 1 529 . 1 . 1 120 120 SER C C 13 172.85 0.08 . 1 . . . . . 94 SER C . 53420 1 530 . 1 . 1 120 120 SER CA C 13 56.88 0.08 . 1 . . . . . 94 SER CA . 53420 1 531 . 1 . 1 120 120 SER N N 15 117.04 0.08 . 1 . . . . . 94 SER N . 53420 1 532 . 1 . 1 121 121 SER H H 1 8.4 0.08 . 1 . . . . . 95 SER H . 53420 1 533 . 1 . 1 121 121 SER CA C 13 55.89 0.08 . 1 . . . . . 95 SER CA . 53420 1 534 . 1 . 1 121 121 SER CB C 13 63.73 0.08 . 1 . . . . . 95 SER CB . 53420 1 535 . 1 . 1 121 121 SER N N 15 119 0.08 . 1 . . . . . 95 SER N . 53420 1 536 . 1 . 1 124 124 THR H H 1 7.9 0.08 . 1 . . . . . 98 THR H . 53420 1 537 . 1 . 1 124 124 THR HG21 H 1 1.43 0.08 . 1 . . . . . 98 THR MG . 53420 1 538 . 1 . 1 124 124 THR HG22 H 1 1.43 0.08 . 1 . . . . . 98 THR MG . 53420 1 539 . 1 . 1 124 124 THR HG23 H 1 1.43 0.08 . 1 . . . . . 98 THR MG . 53420 1 540 . 1 . 1 124 124 THR C C 13 172.55 0.08 . 1 . . . . . 98 THR C . 53420 1 541 . 1 . 1 124 124 THR CA C 13 59.55 0.08 . 1 . . . . . 98 THR CA . 53420 1 542 . 1 . 1 124 124 THR CB C 13 73.71 0.08 . 1 . . . . . 98 THR CB . 53420 1 543 . 1 . 1 124 124 THR CG2 C 13 23.96 0.08 . 1 . . . . . 98 THR CG2 . 53420 1 544 . 1 . 1 124 124 THR N N 15 111.64 0.08 . 1 . . . . . 98 THR N . 53420 1 545 . 1 . 1 125 125 PHE H H 1 8.74 0.08 . 1 . . . . . 99 PHE H . 53420 1 546 . 1 . 1 125 125 PHE C C 13 179.45 0.08 . 1 . . . . . 99 PHE C . 53420 1 547 . 1 . 1 125 125 PHE CA C 13 56.98 0.08 . 1 . . . . . 99 PHE CA . 53420 1 548 . 1 . 1 125 125 PHE N N 15 118.83 0.08 . 1 . . . . . 99 PHE N . 53420 1 549 . 1 . 1 126 126 GLY H H 1 8.93 0.08 . 1 . . . . . 100 GLY H . 53420 1 550 . 1 . 1 126 126 GLY CA C 13 45.17 0.08 . 1 . . . . . 100 GLY CA . 53420 1 551 . 1 . 1 126 126 GLY N N 15 108.19 0.08 . 1 . . . . . 100 GLY N . 53420 1 552 . 1 . 1 129 129 THR HG21 H 1 1.06 0.08 . 1 . . . . . 103 THR MG . 53420 1 553 . 1 . 1 129 129 THR HG22 H 1 1.06 0.08 . 1 . . . . . 103 THR MG . 53420 1 554 . 1 . 1 129 129 THR HG23 H 1 1.06 0.08 . 1 . . . . . 103 THR MG . 53420 1 555 . 1 . 1 129 129 THR C C 13 174.06 0.08 . 1 . . . . . 103 THR C . 53420 1 556 . 1 . 1 129 129 THR CA C 13 62.2 0.08 . 1 . . . . . 103 THR CA . 53420 1 557 . 1 . 1 129 129 THR CB C 13 73.07 0.08 . 1 . . . . . 103 THR CB . 53420 1 558 . 1 . 1 129 129 THR CG2 C 13 21.96 0.08 . 1 . . . . . 103 THR CG2 . 53420 1 559 . 1 . 1 130 130 LYS H H 1 8.52 0.08 . 1 . . . . . 104 LYS H . 53420 1 560 . 1 . 1 130 130 LYS C C 13 173.9 0.08 . 1 . . . . . 104 LYS C . 53420 1 561 . 1 . 1 130 130 LYS CA C 13 56.31 0.08 . 1 . . . . . 104 LYS CA . 53420 1 562 . 1 . 1 130 130 LYS CB C 13 33.56 0.08 . 1 . . . . . 104 LYS CB . 53420 1 563 . 1 . 1 130 130 LYS N N 15 128.73 0.08 . 1 . . . . . 104 LYS N . 53420 1 564 . 1 . 1 131 131 VAL H H 1 8.84 0.08 . 1 . . . . . 105 VAL H . 53420 1 565 . 1 . 1 131 131 VAL HG11 H 1 0.79 0.08 . 1 . . . . . 105 VAL MG1 . 53420 1 566 . 1 . 1 131 131 VAL HG12 H 1 0.79 0.08 . 1 . . . . . 105 VAL MG1 . 53420 1 567 . 1 . 1 131 131 VAL HG13 H 1 0.79 0.08 . 1 . . . . . 105 VAL MG1 . 53420 1 568 . 1 . 1 131 131 VAL HG21 H 1 0.94 0.08 . 1 . . . . . 105 VAL MG2 . 53420 1 569 . 1 . 1 131 131 VAL HG22 H 1 0.94 0.08 . 1 . . . . . 105 VAL MG2 . 53420 1 570 . 1 . 1 131 131 VAL HG23 H 1 0.94 0.08 . 1 . . . . . 105 VAL MG2 . 53420 1 571 . 1 . 1 131 131 VAL C C 13 174.83 0.08 . 1 . . . . . 105 VAL C . 53420 1 572 . 1 . 1 131 131 VAL CA C 13 62.3 0.08 . 1 . . . . . 105 VAL CA . 53420 1 573 . 1 . 1 131 131 VAL CB C 13 32.33 0.08 . 1 . . . . . 105 VAL CB . 53420 1 574 . 1 . 1 131 131 VAL CG1 C 13 21.38 0.08 . 1 . . . . . 105 VAL CG1 . 53420 1 575 . 1 . 1 131 131 VAL CG2 C 13 22.91 0.08 . 1 . . . . . 105 VAL CG2 . 53420 1 576 . 1 . 1 131 131 VAL N N 15 128.7 0.08 . 1 . . . . . 105 VAL N . 53420 1 577 . 1 . 1 132 132 GLU H H 1 9.3 0.08 . 1 . . . . . 106 GLU H . 53420 1 578 . 1 . 1 132 132 GLU C C 13 174.03 0.08 . 1 . . . . . 106 GLU C . 53420 1 579 . 1 . 1 132 132 GLU CA C 13 54.14 0.08 . 1 . . . . . 106 GLU CA . 53420 1 580 . 1 . 1 132 132 GLU CB C 13 33.71 0.08 . 1 . . . . . 106 GLU CB . 53420 1 581 . 1 . 1 132 132 GLU N N 15 127.5 0.08 . 1 . . . . . 106 GLU N . 53420 1 582 . 1 . 1 133 133 ILE H H 1 7.81 0.08 . 1 . . . . . 107 ILE H . 53420 1 583 . 1 . 1 133 133 ILE HG21 H 1 0.63 0.08 . 1 . . . . . 107 ILE MG . 53420 1 584 . 1 . 1 133 133 ILE HG22 H 1 0.63 0.08 . 1 . . . . . 107 ILE MG . 53420 1 585 . 1 . 1 133 133 ILE HG23 H 1 0.63 0.08 . 1 . . . . . 107 ILE MG . 53420 1 586 . 1 . 1 133 133 ILE HD11 H 1 0.59 0.08 . 1 . . . . . 107 ILE MD . 53420 1 587 . 1 . 1 133 133 ILE HD12 H 1 0.59 0.08 . 1 . . . . . 107 ILE MD . 53420 1 588 . 1 . 1 133 133 ILE HD13 H 1 0.59 0.08 . 1 . . . . . 107 ILE MD . 53420 1 589 . 1 . 1 133 133 ILE C C 13 176.41 0.08 . 1 . . . . . 107 ILE C . 53420 1 590 . 1 . 1 133 133 ILE CA C 13 60.38 0.08 . 1 . . . . . 107 ILE CA . 53420 1 591 . 1 . 1 133 133 ILE CB C 13 38.29 0.08 . 1 . . . . . 107 ILE CB . 53420 1 592 . 1 . 1 133 133 ILE CG2 C 13 16.63 0.08 . 1 . . . . . 107 ILE CG2 . 53420 1 593 . 1 . 1 133 133 ILE CD1 C 13 13.29 0.08 . 1 . . . . . 107 ILE CD1 . 53420 1 594 . 1 . 1 133 133 ILE N N 15 121.93 0.08 . 1 . . . . . 107 ILE N . 53420 1 595 . 1 . 1 134 134 LYS H H 1 7.89 0.08 . 1 . . . . . 108 LYS H . 53420 1 596 . 1 . 1 134 134 LYS C C 13 175.76 0.08 . 1 . . . . . 108 LYS C . 53420 1 597 . 1 . 1 134 134 LYS CA C 13 56.47 0.08 . 1 . . . . . 108 LYS CA . 53420 1 598 . 1 . 1 134 134 LYS CB C 13 33.34 0.08 . 1 . . . . . 108 LYS CB . 53420 1 599 . 1 . 1 134 134 LYS N N 15 129.29 0.08 . 1 . . . . . 108 LYS N . 53420 1 600 . 1 . 1 135 135 ARG H H 1 8.51 0.08 . 1 . . . . . 109 ARG H . 53420 1 601 . 1 . 1 135 135 ARG C C 13 175.59 0.08 . 1 . . . . . 109 ARG C . 53420 1 602 . 1 . 1 135 135 ARG CA C 13 56.18 0.08 . 1 . . . . . 109 ARG CA . 53420 1 603 . 1 . 1 135 135 ARG CB C 13 31.01 0.08 . 1 . . . . . 109 ARG CB . 53420 1 604 . 1 . 1 135 135 ARG N N 15 126.45 0.08 . 1 . . . . . 109 ARG N . 53420 1 605 . 1 . 1 136 136 THR H H 1 7.69 0.08 . 1 . . . . . 110 THR H . 53420 1 606 . 1 . 1 136 136 THR HG21 H 1 1.14 0.08 . 1 . . . . . 110 THR MG . 53420 1 607 . 1 . 1 136 136 THR HG22 H 1 1.14 0.08 . 1 . . . . . 110 THR MG . 53420 1 608 . 1 . 1 136 136 THR HG23 H 1 1.14 0.08 . 1 . . . . . 110 THR MG . 53420 1 609 . 1 . 1 136 136 THR C C 13 179.03 0.08 . 1 . . . . . 110 THR C . 53420 1 610 . 1 . 1 136 136 THR CA C 13 63.02 0.08 . 1 . . . . . 110 THR CA . 53420 1 611 . 1 . 1 136 136 THR CB C 13 70.71 0.08 . 1 . . . . . 110 THR CB . 53420 1 612 . 1 . 1 136 136 THR CG2 C 13 22.07 0.08 . 1 . . . . . 110 THR CG2 . 53420 1 613 . 1 . 1 136 136 THR N N 15 120.34 0.08 . 1 . . . . . 110 THR N . 53420 1 stop_ save_