data_6465 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6465 _Entry.Title ; 1H, 13C, and 15N chemical shift assignments for PAL ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2005-01-20 _Entry.Accession_date 2005-01-20 _Entry.Last_release_date 2005-07-25 _Entry.Original_release_date 2005-07-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Lisa Parsons . M. . 6465 2 John Orban . . . 6465 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6465 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 503 6465 '1H chemical shifts' 831 6465 '15N chemical shifts' 137 6465 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 . . 2005-07-25 2005-01-18 original author . 6465 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6465 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR assignment of the periplasmic domain of peptidoglycan-associated lipoprotein (Pal) from Haemophilus influenzae ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 32 _Citation.Journal_issue 1 _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 93 _Citation.Page_last 93 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lisa Parsons . M. . 6465 1 2 John Orban . . . 6465 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_PAL_UYP _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_PAL_UYP _Assembly.Entry_ID 6465 _Assembly.ID 1 _Assembly.Name pal-uyp _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Peptidoglycan Associated Lipoprotein bound to UDP-MurNAc-pentapeptide(UYP).' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'protein-ligand system' 6465 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 'PAL - Peptidoglycan associated lipoprotein' 1 $PAL . . . native . . . . . 6465 1 2 UDP-MurNAc-pentapeptide(UYP) 2 $UYP . . . native . . . . . 6465 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID pal-uyp system 6465 1 pal-uyp abbreviation 6465 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PAL _Entity.Sf_category entity _Entity.Sf_framecode PAL _Entity.Entry_ID 6465 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'PAL - Peptidoglycan associated lipoprotein' _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 ; CSSSNNDAAGNGAAQTFGGY SVADLQQRYNTVYFGFDKYD ITGEYVQILDAHAAYLNATP AAKVLVEGNTDERGTPEYNI ALGQRRADAVKGYLAGKGVD AGKLGTVSYGEEKPAVLGHD EAAYSKNRRAVLAY ; _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 134 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2010-09-18 _Entity.DB_query_revised_last_date 2010-09-11 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 . . REF ZP_00155384 . 'COG2885: Outer membrane protein and related peptidoglycan-associated (lipo)proteins [Haemophilus influenzae R2846]' . . . . . 100.00 153 100.00 100.00 2.06e-71 . . . . 6465 1 . . SP P10324 . 'RecName: Full=Outer membrane protein P6; Short=OMP P6; AltName: Full=15 kDa peptidoglycan-associated lipoprotein; Short=PC protein; Flags: Precursor' . . . . . 100.00 153 100.00 100.00 2.06e-71 . . . . 6465 1 . . REF YP_001292339 . 'hypothetical protein CGSHiGG_05065 [Haemophilus influenzae PittGG]' . . . . . 100.00 153 99.25 99.25 5.70e-71 . . . . 6465 1 . . REF YP_248096 . 'outer membrane protein P6 precursor [Haemophilus influenzae 86-028NP]' . . . . . 100.00 153 100.00 100.00 2.06e-71 . . . . 6465 1 . . REF NP_438542 . 'peptidoglycan-associated outer membrane lipoprotein [Haemophilus influenzae Rd KW20]' . . . . . 100.00 153 100.00 100.00 2.06e-71 . . . . 6465 1 . . REF YP_001290090 . 'outer membrane protein P6 [Haemophilus influenzae PittEE]' . . . . . 100.00 153 100.00 100.00 2.06e-71 . . . . 6465 1 . . GB AAX87436 . 'outer membrane protein P6 precursor [Haemophilus influenzae 86-028NP]' . . . . . 100.00 153 100.00 100.00 2.06e-71 . . . . 6465 1 . . GB ABQ97707 . 'outer membrane protein P6 precursor [Haemophilus influenzae PittEE]' . . . . . 100.00 153 100.00 100.00 2.06e-71 . . . . 6465 1 . . GB AAA24994 . 'outer membrane protein P6 precursor [Haemophilus influenzae]' . . . . . 100.00 153 100.00 100.00 2.06e-71 . . . . 6465 1 . . GB AAC22039 . 'peptidoglycan-associated outer membrane lipoprotein (pal) [Haemophilus influenzae Rd KW20]' . . . . . 100.00 153 100.00 100.00 2.06e-71 . . . . 6465 1 . . EMBL CBW28680 . 'peptidoglycan-associated outer membrane lipoprotein [Haemophilus influenzae 10810]' . . . . . 100.00 153 100.00 100.00 2.06e-71 . . . . 6465 1 . . GB AAA24940 . 'PC protein precursor [Haemophilus influenzae]' . . . . . 100.00 153 100.00 100.00 2.06e-71 . . . . 6465 1 . . BMRB 6858 . 'PAL - Peptidoglycan associated lipoprotein' . . . . . 100.00 134 100.00 100.00 8.16e-71 . . . . 6465 1 . . PDB 2AIZ . 'Solution Structure Of Peptidoglycan Associated Lipoprotein From Haemophilus Influenza Bound To Udp-N-Acetylmuramoyl-L- Alanyl-D-Glutamyl-Meso-2,6-Diaminopimeloyl-D-Alanyl-D- Alanine' . . . . . 99.25 134 100.00 100.00 3.05e-70 . . . . 6465 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PAL - Peptidoglycan associated lipoprotein' common 6465 1 'PAL - Peptidoglycan associated lipoprotein' abbreviation 6465 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 . CYS . 6465 1 2 . SER . 6465 1 3 . SER . 6465 1 4 . SER . 6465 1 5 . ASN . 6465 1 6 . ASN . 6465 1 7 . ASP . 6465 1 8 . ALA . 6465 1 9 . ALA . 6465 1 10 . GLY . 6465 1 11 . ASN . 6465 1 12 . GLY . 6465 1 13 . ALA . 6465 1 14 . ALA . 6465 1 15 . GLN . 6465 1 16 . THR . 6465 1 17 . PHE . 6465 1 18 . GLY . 6465 1 19 . GLY . 6465 1 20 . TYR . 6465 1 21 . SER . 6465 1 22 . VAL . 6465 1 23 . ALA . 6465 1 24 . ASP . 6465 1 25 . LEU . 6465 1 26 . GLN . 6465 1 27 . GLN . 6465 1 28 . ARG . 6465 1 29 . TYR . 6465 1 30 . ASN . 6465 1 31 . THR . 6465 1 32 . VAL . 6465 1 33 . TYR . 6465 1 34 . PHE . 6465 1 35 . GLY . 6465 1 36 . PHE . 6465 1 37 . ASP . 6465 1 38 . LYS . 6465 1 39 . TYR . 6465 1 40 . ASP . 6465 1 41 . ILE . 6465 1 42 . THR . 6465 1 43 . GLY . 6465 1 44 . GLU . 6465 1 45 . TYR . 6465 1 46 . VAL . 6465 1 47 . GLN . 6465 1 48 . ILE . 6465 1 49 . LEU . 6465 1 50 . ASP . 6465 1 51 . ALA . 6465 1 52 . HIS . 6465 1 53 . ALA . 6465 1 54 . ALA . 6465 1 55 . TYR . 6465 1 56 . LEU . 6465 1 57 . ASN . 6465 1 58 . ALA . 6465 1 59 . THR . 6465 1 60 . PRO . 6465 1 61 . ALA . 6465 1 62 . ALA . 6465 1 63 . LYS . 6465 1 64 . VAL . 6465 1 65 . LEU . 6465 1 66 . VAL . 6465 1 67 . GLU . 6465 1 68 . GLY . 6465 1 69 . ASN . 6465 1 70 . THR . 6465 1 71 . ASP . 6465 1 72 . GLU . 6465 1 73 . ARG . 6465 1 74 . GLY . 6465 1 75 . THR . 6465 1 76 . PRO . 6465 1 77 . GLU . 6465 1 78 . TYR . 6465 1 79 . ASN . 6465 1 80 . ILE . 6465 1 81 . ALA . 6465 1 82 . LEU . 6465 1 83 . GLY . 6465 1 84 . GLN . 6465 1 85 . ARG . 6465 1 86 . ARG . 6465 1 87 . ALA . 6465 1 88 . ASP . 6465 1 89 . ALA . 6465 1 90 . VAL . 6465 1 91 . LYS . 6465 1 92 . GLY . 6465 1 93 . TYR . 6465 1 94 . LEU . 6465 1 95 . ALA . 6465 1 96 . GLY . 6465 1 97 . LYS . 6465 1 98 . GLY . 6465 1 99 . VAL . 6465 1 100 . ASP . 6465 1 101 . ALA . 6465 1 102 . GLY . 6465 1 103 . LYS . 6465 1 104 . LEU . 6465 1 105 . GLY . 6465 1 106 . THR . 6465 1 107 . VAL . 6465 1 108 . SER . 6465 1 109 . TYR . 6465 1 110 . GLY . 6465 1 111 . GLU . 6465 1 112 . GLU . 6465 1 113 . LYS . 6465 1 114 . PRO . 6465 1 115 . ALA . 6465 1 116 . VAL . 6465 1 117 . LEU . 6465 1 118 . GLY . 6465 1 119 . HIS . 6465 1 120 . ASP . 6465 1 121 . GLU . 6465 1 122 . ALA . 6465 1 123 . ALA . 6465 1 124 . TYR . 6465 1 125 . SER . 6465 1 126 . LYS . 6465 1 127 . ASN . 6465 1 128 . ARG . 6465 1 129 . ARG . 6465 1 130 . ALA . 6465 1 131 . VAL . 6465 1 132 . LEU . 6465 1 133 . ALA . 6465 1 134 . TYR . 6465 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 . CYS 1 1 6465 1 . SER 2 2 6465 1 . SER 3 3 6465 1 . SER 4 4 6465 1 . ASN 5 5 6465 1 . ASN 6 6 6465 1 . ASP 7 7 6465 1 . ALA 8 8 6465 1 . ALA 9 9 6465 1 . GLY 10 10 6465 1 . ASN 11 11 6465 1 . GLY 12 12 6465 1 . ALA 13 13 6465 1 . ALA 14 14 6465 1 . GLN 15 15 6465 1 . THR 16 16 6465 1 . PHE 17 17 6465 1 . GLY 18 18 6465 1 . GLY 19 19 6465 1 . TYR 20 20 6465 1 . SER 21 21 6465 1 . VAL 22 22 6465 1 . ALA 23 23 6465 1 . ASP 24 24 6465 1 . LEU 25 25 6465 1 . GLN 26 26 6465 1 . GLN 27 27 6465 1 . ARG 28 28 6465 1 . TYR 29 29 6465 1 . ASN 30 30 6465 1 . THR 31 31 6465 1 . VAL 32 32 6465 1 . TYR 33 33 6465 1 . PHE 34 34 6465 1 . GLY 35 35 6465 1 . PHE 36 36 6465 1 . ASP 37 37 6465 1 . LYS 38 38 6465 1 . TYR 39 39 6465 1 . ASP 40 40 6465 1 . ILE 41 41 6465 1 . THR 42 42 6465 1 . GLY 43 43 6465 1 . GLU 44 44 6465 1 . TYR 45 45 6465 1 . VAL 46 46 6465 1 . GLN 47 47 6465 1 . ILE 48 48 6465 1 . LEU 49 49 6465 1 . ASP 50 50 6465 1 . ALA 51 51 6465 1 . HIS 52 52 6465 1 . ALA 53 53 6465 1 . ALA 54 54 6465 1 . TYR 55 55 6465 1 . LEU 56 56 6465 1 . ASN 57 57 6465 1 . ALA 58 58 6465 1 . THR 59 59 6465 1 . PRO 60 60 6465 1 . ALA 61 61 6465 1 . ALA 62 62 6465 1 . LYS 63 63 6465 1 . VAL 64 64 6465 1 . LEU 65 65 6465 1 . VAL 66 66 6465 1 . GLU 67 67 6465 1 . GLY 68 68 6465 1 . ASN 69 69 6465 1 . THR 70 70 6465 1 . ASP 71 71 6465 1 . GLU 72 72 6465 1 . ARG 73 73 6465 1 . GLY 74 74 6465 1 . THR 75 75 6465 1 . PRO 76 76 6465 1 . GLU 77 77 6465 1 . TYR 78 78 6465 1 . ASN 79 79 6465 1 . ILE 80 80 6465 1 . ALA 81 81 6465 1 . LEU 82 82 6465 1 . GLY 83 83 6465 1 . GLN 84 84 6465 1 . ARG 85 85 6465 1 . ARG 86 86 6465 1 . ALA 87 87 6465 1 . ASP 88 88 6465 1 . ALA 89 89 6465 1 . VAL 90 90 6465 1 . LYS 91 91 6465 1 . GLY 92 92 6465 1 . TYR 93 93 6465 1 . LEU 94 94 6465 1 . ALA 95 95 6465 1 . GLY 96 96 6465 1 . LYS 97 97 6465 1 . GLY 98 98 6465 1 . VAL 99 99 6465 1 . ASP 100 100 6465 1 . ALA 101 101 6465 1 . GLY 102 102 6465 1 . LYS 103 103 6465 1 . LEU 104 104 6465 1 . GLY 105 105 6465 1 . THR 106 106 6465 1 . VAL 107 107 6465 1 . SER 108 108 6465 1 . TYR 109 109 6465 1 . GLY 110 110 6465 1 . GLU 111 111 6465 1 . GLU 112 112 6465 1 . LYS 113 113 6465 1 . PRO 114 114 6465 1 . ALA 115 115 6465 1 . VAL 116 116 6465 1 . LEU 117 117 6465 1 . GLY 118 118 6465 1 . HIS 119 119 6465 1 . ASP 120 120 6465 1 . GLU 121 121 6465 1 . ALA 122 122 6465 1 . ALA 123 123 6465 1 . TYR 124 124 6465 1 . SER 125 125 6465 1 . LYS 126 126 6465 1 . ASN 127 127 6465 1 . ARG 128 128 6465 1 . ARG 129 129 6465 1 . ALA 130 130 6465 1 . VAL 131 131 6465 1 . LEU 132 132 6465 1 . ALA 133 133 6465 1 . TYR 134 134 6465 1 stop_ save_ save_UYP _Entity.Sf_category entity _Entity.Sf_framecode UYP _Entity.Entry_ID 6465 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name UDP-MurNAc-pentapeptide(UYP) _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 XXAXXXX _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 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID UDP-MurNAc-pentapeptide(UYP) common 6465 2 UDP-MurNAc-pentapeptide(UYP) abbreviation 6465 2 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 . UDP . 6465 2 2 . AMU . 6465 2 3 . ALA . 6465 2 4 . DGN . 6465 2 5 . KCX . 6465 2 6 . DAL . 6465 2 7 . DAL . 6465 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . UDP 1 1 6465 2 . AMU 2 2 6465 2 . ALA 3 3 6465 2 . DGN 4 4 6465 2 . KCX 5 5 6465 2 . DAL 6 6 6465 2 . DAL 7 7 6465 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6465 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PAL . 727 organism . 'Haemophilus influenzae' 'H. influenzae' . . Bacteria . Haemophilus influenzae KW20 . . . . . . . . . . . . . . . . . . . . 6465 1 2 2 $UYP . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 6465 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 6465 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PAL . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 6465 1 2 2 $UYP . . . . . . . . . . . . . . . . . . . . . . . . . . . . ; It is not made on purpose: it's a natural biosynthetic precursor present in E.Coli. ; . . 6465 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_UDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UDP _Chem_comp.Entry_ID 6465 _Chem_comp.ID UDP _Chem_comp.Provenance . _Chem_comp.Name URIDINE-5'-DIPHOSPHATE _Chem_comp.Type 'RNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code UDP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code UDP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H14 N2 O12 P2' _Chem_comp.Formula_weight 404.161 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1NAH _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 09:49:48 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O SMILES ACDLabs 12.01 6465 UDP O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES_CANONICAL CACTVS 3.370 6465 UDP O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES CACTVS 3.370 6465 UDP C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6465 UDP C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.0 6465 UDP InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 InChI InChI 1.03 6465 UDP XCCTYIAWTASOJW-XVFCMESISA-N InChIKey InChI 1.03 6465 UDP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'uridine 5'-(trihydrogen diphosphate)' 'SYSTEMATIC NAME' ACDLabs 12.01 6465 UDP '[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6465 UDP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 . N1 . . N . . N 0 . . . . no no . . . . 15.861 . 15.192 . 39.665 . -3.586 0.410 0.193 1 . 6465 UDP C2 . C2 . . C . . N 0 . . . . no no . . . . 15.566 . 16.502 . 40.157 . -4.585 0.798 1.007 2 . 6465 UDP N3 . N3 . . N . . N 0 . . . . no no . . . . 16.683 . 17.291 . 40.382 . -5.335 1.877 0.717 3 . 6465 UDP C4 . C4 . . C . . N 0 . . . . no no . . . . 18.033 . 16.891 . 40.187 . -5.094 2.591 -0.401 4 . 6465 UDP C5 . C5 . . C . . N 0 . . . . no no . . . . 18.234 . 15.529 . 39.704 . -4.045 2.195 -1.266 5 . 6465 UDP C6 . C6 . . C . . N 0 . . . . no no . . . . 17.189 . 14.755 . 39.468 . -3.309 1.107 -0.951 6 . 6465 UDP O2 . O2 . . O . . N 0 . . . . no no . . . . 14.442 . 16.927 . 40.336 . -4.815 0.163 2.019 7 . 6465 UDP O4 . O4 . . O . . N 0 . . . . no no . . . . 18.907 . 17.729 . 40.403 . -5.771 3.568 -0.665 8 . 6465 UDP C1' . C1' . . C . . R 0 . . . . no no . . . . 14.733 . 14.256 . 39.447 . -2.784 -0.766 0.539 9 . 6465 UDP C2' . C2' . . C . . R 0 . . . . no no . . . . 14.571 . 13.772 . 38.009 . -2.990 -1.893 -0.505 10 . 6465 UDP O2' . O2' . . O . . N 0 . . . . no no . . . . 13.698 . 14.717 . 37.300 . -4.127 -2.694 -0.174 11 . 6465 UDP C3' . C3' . . C . . S 0 . . . . no no . . . . 13.871 . 12.378 . 38.197 . -1.681 -2.708 -0.366 12 . 6465 UDP C4' . C4' . . C . . R 0 . . . . no no . . . . 14.520 . 11.865 . 39.442 . -0.691 -1.722 0.283 13 . 6465 UDP O4' . O4' . . O . . N 0 . . . . no no . . . . 14.969 . 13.076 . 40.161 . -1.375 -0.468 0.438 14 . 6465 UDP O3' . O3' . . O . . N 0 . . . . no no . . . . 12.489 . 12.489 . 38.456 . -1.885 -3.842 0.479 15 . 6465 UDP C5' . C5' . . C . . N 0 . . . . no no . . . . 15.675 . 10.964 . 39.264 . 0.530 -1.540 -0.621 16 . 6465 UDP O5' . O5' . . O . . N 0 . . . . no no . . . . 16.615 . 11.736 . 38.492 . 1.494 -0.718 0.040 17 . 6465 UDP PA . PA . . P . . N 0 . . . . no no . . . . 18.056 . 11.086 . 38.175 . 2.907 -0.318 -0.621 18 . 6465 UDP O1A . O1A . . O . . N 0 . . . . no no . . . . 18.751 . 11.990 . 37.180 . 3.630 -1.546 -1.019 19 . 6465 UDP O2A . O2A . . O . . N 0 . . . . no no . . . . 18.899 . 10.824 . 39.383 . 2.651 0.599 -1.920 20 . 6465 UDP O3A . O3A . . O . . N 0 . . . . no no . . . . 17.921 . 9.607 . 37.471 . 3.787 0.501 0.449 21 . 6465 UDP PB . PB . . P . . N 0 . . . . no no . . . . 16.971 . 9.089 . 36.332 . 5.343 0.907 0.541 22 . 6465 UDP O1B . O1B . . O . . N 0 . . . . no no . . . . 17.723 . 7.785 . 35.830 . 6.176 -0.227 0.081 23 . 6465 UDP O2B . O2B . . O . . N 0 . . . . no yes . . . . 16.843 . 10.179 . 35.297 . 5.619 2.189 -0.393 24 . 6465 UDP O3B . O3B . . O . . N 0 . . . . no no . . . . 15.643 . 8.680 . 36.921 . 5.716 1.263 2.066 25 . 6465 UDP HN3 . HN3 . . H . . N 0 . . . . no no . . . . 16.526 . 18.222 . 40.710 . -6.052 2.143 1.314 26 . 6465 UDP H5 . H5 . . H . . N 0 . . . . no no . . . . 19.234 . 15.154 . 39.540 . -3.837 2.754 -2.166 27 . 6465 UDP H6 . H6 . . H . . N 0 . . . . no no . . . . 17.357 . 13.750 . 39.111 . -2.506 0.790 -1.599 28 . 6465 UDP H1' . H1' . . H . . N 0 . . . . no no . . . . 13.844 . 14.827 . 39.755 . -3.034 -1.119 1.539 29 . 6465 UDP H2' . H2' . . H . . N 0 . . . . no no . . . . 15.504 . 13.699 . 37.430 . -3.087 -1.480 -1.510 30 . 6465 UDP HO2' . HO2' . . H . . N 0 . . . . no no . . . . 13.585 . 14.431 . 36.401 . -4.297 -3.412 -0.798 31 . 6465 UDP H3' . H3' . . H . . N 0 . . . . no no . . . . 13.971 . 11.753 . 37.297 . -1.321 -3.021 -1.346 32 . 6465 UDP H4' . H4' . . H . . N 0 . . . . no no . . . . 13.783 . 11.242 . 39.970 . -0.380 -2.098 1.258 33 . 6465 UDP HO3' . HO3' . . H . . N 0 . . . . no no . . . . 12.115 . 11.622 . 38.561 . -2.544 -4.467 0.146 34 . 6465 UDP H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 16.103 . 10.670 . 40.234 . 0.970 -2.514 -0.837 35 . 6465 UDP H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 15.385 . 10.045 . 38.734 . 0.225 -1.064 -1.553 36 . 6465 UDP HOA2 . HOA2 . . H . . N 0 . . . . no no . . . . 19.727 . 11.282 . 39.297 . 2.179 1.422 -1.733 37 . 6465 UDP HOB2 . HOB2 . . H . . N 0 . . . . no no . . . . 17.248 . 9.895 . 34.486 . 5.105 2.971 -0.148 38 . 6465 UDP HOB3 . HOB3 . . H . . N 0 . . . . no no . . . . 15.547 . 7.737 . 36.863 . 6.640 1.517 2.196 39 . 6465 UDP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 no N 1 . 6465 UDP 2 . SING N1 C6 no N 2 . 6465 UDP 3 . SING N1 C1' no N 3 . 6465 UDP 4 . SING C2 N3 no N 4 . 6465 UDP 5 . DOUB C2 O2 no N 5 . 6465 UDP 6 . SING N3 C4 no N 6 . 6465 UDP 7 . SING N3 HN3 no N 7 . 6465 UDP 8 . SING C4 C5 no N 8 . 6465 UDP 9 . DOUB C4 O4 no N 9 . 6465 UDP 10 . DOUB C5 C6 no N 10 . 6465 UDP 11 . SING C5 H5 no N 11 . 6465 UDP 12 . SING C6 H6 no N 12 . 6465 UDP 13 . SING C1' C2' no N 13 . 6465 UDP 14 . SING C1' O4' no N 14 . 6465 UDP 15 . SING C1' H1' no N 15 . 6465 UDP 16 . SING C2' O2' no N 16 . 6465 UDP 17 . SING C2' C3' no N 17 . 6465 UDP 18 . SING C2' H2' no N 18 . 6465 UDP 19 . SING O2' HO2' no N 19 . 6465 UDP 20 . SING C3' C4' no N 20 . 6465 UDP 21 . SING C3' O3' no N 21 . 6465 UDP 22 . SING C3' H3' no N 22 . 6465 UDP 23 . SING C4' O4' no N 23 . 6465 UDP 24 . SING C4' C5' no N 24 . 6465 UDP 25 . SING C4' H4' no N 25 . 6465 UDP 26 . SING O3' HO3' no N 26 . 6465 UDP 27 . SING C5' O5' no N 27 . 6465 UDP 28 . SING C5' H5'1 no N 28 . 6465 UDP 29 . SING C5' H5'2 no N 29 . 6465 UDP 30 . SING O5' PA no N 30 . 6465 UDP 31 . DOUB PA O1A no N 31 . 6465 UDP 32 . SING PA O2A no N 32 . 6465 UDP 33 . SING PA O3A no N 33 . 6465 UDP 34 . SING O2A HOA2 no N 34 . 6465 UDP 35 . SING O3A PB no N 35 . 6465 UDP 36 . DOUB PB O1B no N 36 . 6465 UDP 37 . SING PB O2B no N 37 . 6465 UDP 38 . SING PB O3B no N 38 . 6465 UDP 39 . SING O2B HOB2 no N 39 . 6465 UDP 40 . SING O3B HOB3 no N 40 . 6465 UDP stop_ save_ save_chem_comp_AMU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AMU _Chem_comp.Entry_ID 6465 _Chem_comp.ID AMU _Chem_comp.Provenance . _Chem_comp.Name 'BETA-N-ACETYLMURAMIC ACID' _Chem_comp.Type D-saccharide _Chem_comp.BMRB_code . _Chem_comp.PDB_code AMU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AMU _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H19 N O8' _Chem_comp.Formula_weight 293.270 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1D0K _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 09:51:14 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C SMILES ACDLabs 10.04 6465 AMU C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 6465 AMU C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O SMILES CACTVS 3.341 6465 AMU C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6465 AMU CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 6465 AMU InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1 InChI InChI 1.03 6465 AMU MNLRQHMNZILYPY-YVNCZSHWSA-N InChIKey InChI 1.03 6465 AMU stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 6465 AMU '(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6465 AMU stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . R 0 . . . . no no . . . . 3.559 . 20.977 . 11.230 . -1.394 0.451 -1.565 1 . 6465 AMU C2 . C2 . . C . . R 0 . . . . no no . . . . 3.379 . 22.460 . 11.489 . -0.851 -0.137 -0.260 2 . 6465 AMU C3 . C3 . . C . . R 0 . . . . no no . . . . 4.663 . 23.332 . 11.476 . 0.660 0.106 -0.194 3 . 6465 AMU C4 . C4 . . C . . S 0 . . . . no no . . . . 5.710 . 22.651 . 12.360 . 1.304 -0.434 -1.475 4 . 6465 AMU C5 . C5 . . C . . R 0 . . . . no no . . . . 5.882 . 21.162 . 11.889 . 0.598 0.179 -2.686 5 . 6465 AMU C6 . C6 . . C . . N 0 . . . . no no . . . . 6.885 . 20.387 . 12.722 . 1.255 -0.329 -3.971 6 . 6465 AMU C7 . C7 . . C . . N 0 . . . . no no . . . . 1.372 . 23.564 . 10.510 . -2.647 -0.011 1.381 7 . 6465 AMU C8 . C8 . . C . . N 0 . . . . no no . . . . 0.806 . 24.014 . 9.177 . -3.324 0.652 2.553 8 . 6465 AMU C9 . C9 . . C . . R 0 . . . . no no . . . . 3.954 . 25.666 . 11.141 . 1.409 0.416 1.952 9 . 6465 AMU C10 . C10 . . C . . N 0 . . . . no no . . . . 2.819 . 26.554 . 11.635 . 1.262 -0.218 3.310 10 . 6465 AMU C11 . C11 . . C . . N 0 . . . . no no . . . . 5.212 . 26.479 . 10.864 . 2.814 1.006 1.814 11 . 6465 AMU O1 . O1 . . O . . N 0 . . . . no no . . . . 2.357 . 20.350 . 11.634 . -2.808 0.252 -1.623 12 . 6465 AMU O3 . O3 . . O . . N 0 . . . . no no . . . . 4.174 . 24.560 . 12.027 . 1.205 -0.570 0.939 13 . 6465 AMU O4 . O4 . . O . . N 0 . . . . no no . . . . 6.956 . 23.349 . 12.359 . 2.689 -0.084 -1.499 14 . 6465 AMU O5 . O5 . . O . . N 0 . . . . no no . . . . 4.635 . 20.485 . 11.999 . -0.779 -0.190 -2.681 15 . 6465 AMU O6 . O6 . . O . . N 0 . . . . no no . . . . 6.259 . 20.015 . 13.938 . 0.596 0.242 -5.102 16 . 6465 AMU O7 . O7 . . O . . N 0 . . . . no no . . . . 0.790 . 23.733 . 11.583 . -3.126 -1.011 0.891 17 . 6465 AMU O10 . O10 . . O . . N 0 . . . . no no . . . . 2.407 . 27.485 . 10.945 . 1.009 -1.396 3.402 18 . 6465 AMU O11 . O11 . . O . . N 0 . . . . no yes . . . . 2.281 . 26.213 . 12.804 . 1.412 0.523 4.418 19 . 6465 AMU N2 . N2 . . N . . N 0 . . . . no no . . . . 2.566 . 22.994 . 10.414 . -1.509 0.507 0.878 20 . 6465 AMU H1 . H1 . . H . . N 0 . . . . no no . . . . 3.779 . 20.777 . 10.155 . -1.176 1.519 -1.597 21 . 6465 AMU H2 . H2 . . H . . N 0 . . . . no no . . . . 2.949 . 22.513 . 12.516 . -1.046 -1.209 -0.235 22 . 6465 AMU H3 . H3 . . H . . N 0 . . . . no no . . . . 5.156 . 23.484 . 10.487 . 0.855 1.175 -0.110 23 . 6465 AMU H4 . H4 . . H . . N 0 . . . . no no . . . . 5.352 . 22.667 . 13.415 . 1.202 -1.519 -1.505 24 . 6465 AMU H5 . H5 . . H . . N 0 . . . . no no . . . . 6.250 . 21.206 . 10.837 . 0.682 1.265 -2.642 25 . 6465 AMU H61 . H61 . . H . . N 0 . . . . no no . . . . 7.314 . 19.515 . 12.175 . 2.307 -0.043 -3.979 26 . 6465 AMU H62 . H62 . . H . . N 0 . . . . no no . . . . 7.835 . 20.948 . 12.882 . 1.174 -1.416 -4.014 27 . 6465 AMU H81 . H81 . . H . . N 0 . . . . no no . . . . 1.332 . 23.861 . 8.206 . -4.222 0.093 2.817 28 . 6465 AMU H82 . H82 . . H . . N 0 . . . . no no . . . . -0.209 . 23.563 . 9.078 . -2.643 0.668 3.404 29 . 6465 AMU H83 . H83 . . H . . N 0 . . . . no no . . . . 0.578 . 25.102 . 9.263 . -3.596 1.673 2.285 30 . 6465 AMU H9 . H9 . . H . . N 0 . . . . no no . . . . 3.652 . 25.221 . 10.163 . 0.670 1.209 1.840 31 . 6465 AMU H111 . H111 . . H . . N 0 . . . . no no . . . . 6.042 . 25.829 . 10.502 . 3.554 0.216 1.941 32 . 6465 AMU H112 . H112 . . H . . N 0 . . . . no no . . . . 5.010 . 27.316 . 10.156 . 2.925 1.452 0.825 33 . 6465 AMU H113 . H113 . . H . . N 0 . . . . no no . . . . 5.517 . 27.076 . 11.754 . 2.964 1.770 2.576 34 . 6465 AMU HO1 . HO1 . . H . . N 0 . . . . no no . . . . 2.469 . 19.420 . 11.471 . -3.111 0.642 -2.454 35 . 6465 AMU HO4 . HO4 . . H . . N 0 . . . . no no . . . . 7.606 . 22.926 . 12.907 . 3.054 -0.443 -2.319 36 . 6465 AMU HO6 . HO6 . . H . . N 0 . . . . no no . . . . 6.887 . 19.529 . 14.459 . 1.040 -0.103 -5.888 37 . 6465 AMU HO11 . HO11 . . H . . N 0 . . . . no no . . . . 1.573 . 26.766 . 13.112 . 1.318 0.116 5.290 38 . 6465 AMU HN2 . HN2 . . H . . N 0 . . . . no no . . . . 2.881 . 22.964 . 9.444 . -1.126 1.308 1.270 39 . 6465 AMU stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 6465 AMU 2 . SING C1 O1 no N 2 . 6465 AMU 3 . SING C1 O5 no N 3 . 6465 AMU 4 . SING C1 H1 no N 4 . 6465 AMU 5 . SING C2 C3 no N 5 . 6465 AMU 6 . SING C2 N2 no N 6 . 6465 AMU 7 . SING C2 H2 no N 7 . 6465 AMU 8 . SING C3 C4 no N 8 . 6465 AMU 9 . SING C3 O3 no N 9 . 6465 AMU 10 . SING C3 H3 no N 10 . 6465 AMU 11 . SING C4 C5 no N 11 . 6465 AMU 12 . SING C4 O4 no N 12 . 6465 AMU 13 . SING C4 H4 no N 13 . 6465 AMU 14 . SING C5 C6 no N 14 . 6465 AMU 15 . SING C5 O5 no N 15 . 6465 AMU 16 . SING C5 H5 no N 16 . 6465 AMU 17 . SING C6 O6 no N 17 . 6465 AMU 18 . SING C6 H61 no N 18 . 6465 AMU 19 . SING C6 H62 no N 19 . 6465 AMU 20 . SING C7 C8 no N 20 . 6465 AMU 21 . DOUB C7 O7 no N 21 . 6465 AMU 22 . SING C7 N2 no N 22 . 6465 AMU 23 . SING C8 H81 no N 23 . 6465 AMU 24 . SING C8 H82 no N 24 . 6465 AMU 25 . SING C8 H83 no N 25 . 6465 AMU 26 . SING C9 C10 no N 26 . 6465 AMU 27 . SING C9 C11 no N 27 . 6465 AMU 28 . SING C9 O3 no N 28 . 6465 AMU 29 . SING C9 H9 no N 29 . 6465 AMU 30 . DOUB C10 O10 no N 30 . 6465 AMU 31 . SING C10 O11 no N 31 . 6465 AMU 32 . SING C11 H111 no N 32 . 6465 AMU 33 . SING C11 H112 no N 33 . 6465 AMU 34 . SING C11 H113 no N 34 . 6465 AMU 35 . SING O1 HO1 no N 35 . 6465 AMU 36 . SING O4 HO4 no N 36 . 6465 AMU 37 . SING O6 HO6 no N 37 . 6465 AMU 38 . SING O11 HO11 no N 38 . 6465 AMU 39 . SING N2 HN2 no N 39 . 6465 AMU stop_ save_ save_chem_comp_DGN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGN _Chem_comp.Entry_ID 6465 _Chem_comp.ID DGN _Chem_comp.Provenance . _Chem_comp.Name D-GLUTAMINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DGN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Q _Chem_comp.Three_letter_code DGN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H10 N2 O3' _Chem_comp.Formula_weight 146.144 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1B74 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 09:52:03 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(N)CCC(N)C(=O)O SMILES ACDLabs 10.04 6465 DGN N[C@H](CCC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 6465 DGN N[CH](CCC(N)=O)C(O)=O SMILES CACTVS 3.341 6465 DGN C(CC(=O)N)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6465 DGN C(CC(=O)N)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6465 DGN InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 InChI InChI 1.03 6465 DGN ZDXPYRJPNDTMRX-GSVOUGTGSA-N InChIKey InChI 1.03 6465 DGN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID D-glutamine 'SYSTEMATIC NAME' ACDLabs 10.04 6465 DGN '(2R)-2,5-diamino-5-oxo-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6465 DGN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 22.834 . 33.480 . 29.804 . 1.852 -0.150 -1.124 1 . 6465 DGN CA . CA . . C . . R 0 . . . . no no . . . . 22.324 . 33.590 . 28.511 . 0.511 0.450 -1.103 2 . 6465 DGN C . C . . C . . N 0 . . . . no no . . . . 21.840 . 32.263 . 28.066 . -0.249 0.021 -2.330 3 . 6465 DGN O . O . . O . . N 0 . . . . no no . . . . 21.313 . 32.123 . 26.945 . -0.022 -1.050 -2.839 4 . 6465 DGN OXT . OXT . . O . . N 0 . . . . no yes . . . . 21.973 . 31.279 . 28.810 . -1.180 0.831 -2.859 5 . 6465 DGN CB . CB . . C . . N 0 . . . . no no . . . . 21.251 . 34.601 . 28.529 . -0.235 -0.013 0.148 6 . 6465 DGN CG . CG . . C . . N 0 . . . . no no . . . . 21.763 . 35.903 . 29.131 . 0.537 0.421 1.394 7 . 6465 DGN CD . CD . . C . . N 0 . . . . no no . . . . 20.648 . 36.832 . 29.130 . -0.198 -0.035 2.627 8 . 6465 DGN OE1 . OE1 . . O . . N 0 . . . . no no . . . . 19.488 . 36.396 . 28.937 . -1.238 -0.649 2.520 9 . 6465 DGN NE2 . NE2 . . N . . N 0 . . . . no no . . . . 21.012 . 38.127 . 29.358 . 0.299 0.237 3.850 10 . 6465 DGN H . H . . H . . N 0 . . . . no no . . . . 23.167 . 34.394 . 30.110 . 2.267 0.097 -2.010 11 . 6465 DGN H2 . H2 . . H . . N 0 . . . . no yes . . . . 23.553 . 32.760 . 29.877 . 1.721 -1.150 -1.134 12 . 6465 DGN HA . HA . . H . . N 0 . . . . no no . . . . 23.105 . 33.918 . 27.786 . 0.600 1.536 -1.091 13 . 6465 DGN HXT . HXT . . H . . N 0 . . . . no yes . . . . 21.662 . 30.427 . 28.524 . -1.669 0.556 -3.647 14 . 6465 DGN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 20.808 . 34.756 . 27.517 . -1.230 0.431 0.164 15 . 6465 DGN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 20.339 . 34.230 . 29.052 . -0.324 -1.100 0.136 16 . 6465 DGN HG2 . HG2 . . H . . N 0 . . . . no no . . . . 22.223 . 35.770 . 30.137 . 1.532 -0.024 1.379 17 . 6465 DGN HG3 . HG3 . . H . . N 0 . . . . no no . . . . 22.667 . 36.300 . 28.613 . 0.626 1.507 1.406 18 . 6465 DGN HE21 . HE21 . . H . . N 0 . . . . no no . . . . 21.955 . 38.481 . 29.515 . -0.173 -0.057 4.643 19 . 6465 DGN HE22 . HE22 . . H . . N 0 . . . . no no . . . . 20.228 . 38.779 . 29.357 . 1.132 0.727 3.936 20 . 6465 DGN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 6465 DGN 2 . SING N H no N 2 . 6465 DGN 3 . SING N H2 no N 3 . 6465 DGN 4 . SING CA C no N 4 . 6465 DGN 5 . SING CA CB no N 5 . 6465 DGN 6 . SING CA HA no N 6 . 6465 DGN 7 . DOUB C O no N 7 . 6465 DGN 8 . SING C OXT no N 8 . 6465 DGN 9 . SING OXT HXT no N 9 . 6465 DGN 10 . SING CB CG no N 10 . 6465 DGN 11 . SING CB HB2 no N 11 . 6465 DGN 12 . SING CB HB3 no N 12 . 6465 DGN 13 . SING CG CD no N 13 . 6465 DGN 14 . SING CG HG2 no N 14 . 6465 DGN 15 . SING CG HG3 no N 15 . 6465 DGN 16 . DOUB CD OE1 no N 16 . 6465 DGN 17 . SING CD NE2 no N 17 . 6465 DGN 18 . SING NE2 HE21 no N 18 . 6465 DGN 19 . SING NE2 HE22 no N 19 . 6465 DGN stop_ save_ save_chem_comp_KCX _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KCX _Chem_comp.Entry_ID 6465 _Chem_comp.ID KCX _Chem_comp.Provenance . _Chem_comp.Name 'LYSINE NZ-CARBOXYLIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code KCX _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces LCX _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code KCX _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H14 N2 O4' _Chem_comp.Formula_weight 190.197 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 09:53:25 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)NCCCCC(C(=O)O)N SMILES ACDLabs 12.01 6465 KCX N[C@@H](CCCCNC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 6465 KCX N[CH](CCCCNC(O)=O)C(O)=O SMILES CACTVS 3.370 6465 KCX C(CCNC(=O)O)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6465 KCX C(CCNC(=O)O)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 6465 KCX InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1 InChI InChI 1.03 6465 KCX PWIKLEYMFKCERQ-YFKPBYRVSA-N InChIKey InChI 1.03 6465 KCX stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID N~6~-carboxy-L-lysine 'SYSTEMATIC NAME' ACDLabs 12.01 6465 KCX '(2S)-2-azanyl-6-(carboxyamino)hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6465 KCX stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 28.297 . 43.219 . 28.304 . 2.900 1.778 -0.231 1 . 6465 KCX CA . CA . . C . . S 0 . . . . no no . . . . 28.033 . 43.246 . 29.739 . 2.869 0.442 0.381 2 . 6465 KCX CB . CB . . C . . N 0 . . . . no no . . . . 28.898 . 42.210 . 30.463 . 1.664 -0.335 -0.154 3 . 6465 KCX CG . CG . . C . . N 0 . . . . no no . . . . 30.392 . 42.529 . 30.442 . 0.373 0.349 0.301 4 . 6465 KCX CD . CD . . C . . N 0 . . . . no no . . . . 31.247 . 41.414 . 31.032 . -0.831 -0.428 -0.233 5 . 6465 KCX CE . CE . . C . . N 0 . . . . no no . . . . 31.119 . 41.272 . 32.558 . -2.122 0.256 0.221 6 . 6465 KCX NZ . NZ . . N . . N 0 . . . . no no . . . . 31.474 . 42.493 . 33.271 . -3.276 -0.489 -0.290 7 . 6465 KCX C . C . . C . . N 0 . . . . no no . . . . 28.255 . 44.585 . 30.407 . 4.136 -0.298 0.038 8 . 6465 KCX O . O . . O . . N 0 . . . . no no . . . . 29.057 . 45.407 . 29.944 . 4.803 0.052 -0.907 9 . 6465 KCX CX . CX . . C . . N 0 . . . . no no . . . . 32.717 . 42.877 . 33.540 . -4.526 -0.068 -0.014 10 . 6465 KCX OXT . OXT . . O . . N 0 . . . . no yes . . . . 27.523 . 44.799 . 31.496 . 4.524 -1.345 0.782 11 . 6465 KCX OQ1 . OQ1 . . O . . N 0 . . . . no no . . . . 33.696 . 42.103 . 33.423 . -4.696 0.929 0.660 12 . 6465 KCX OQ2 . OQ2 . . O . . N 0 . . . . no no . . . . 32.933 . 44.005 . 33.974 . -5.586 -0.752 -0.484 13 . 6465 KCX H . H . . H . . N 0 . . . . no no . . . . 27.725 . 43.900 . 27.847 . 2.976 1.714 -1.235 14 . 6465 KCX HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 29.261 . 43.428 . 28.139 . 2.091 2.317 0.037 15 . 6465 KCX HA . HA . . H . . N 0 . . . . no no . . . . 26.960 . 43.017 . 29.822 . 2.787 0.540 1.463 16 . 6465 KCX HB2 . HB2 . . H . . N 0 . . . . no no . . . . 28.573 . 42.169 . 31.513 . 1.700 -0.357 -1.243 17 . 6465 KCX HB3 . HB3 . . H . . N 0 . . . . no no . . . . 28.750 . 41.238 . 29.969 . 1.690 -1.355 0.231 18 . 6465 KCX HG2 . HG2 . . H . . N 0 . . . . no no . . . . 30.698 . 42.683 . 29.397 . 0.338 0.370 1.390 19 . 6465 KCX HG3 . HG3 . . H . . N 0 . . . . no no . . . . 30.559 . 43.442 . 31.033 . 0.347 1.368 -0.083 20 . 6465 KCX HD2 . HD2 . . H . . N 0 . . . . no no . . . . 30.932 . 40.465 . 30.574 . -0.796 -0.450 -1.322 21 . 6465 KCX HD3 . HD3 . . H . . N 0 . . . . no no . . . . 32.299 . 41.632 . 30.798 . -0.806 -1.448 0.151 22 . 6465 KCX HE2 . HE2 . . H . . N 0 . . . . no no . . . . 30.075 . 41.022 . 32.797 . -2.158 0.277 1.311 23 . 6465 KCX HE3 . HE3 . . H . . N 0 . . . . no no . . . . 31.793 . 40.469 . 32.889 . -2.148 1.275 -0.163 24 . 6465 KCX HZ . HZ . . H . . N 0 . . . . no no . . . . 30.729 . 43.084 . 33.580 . -3.140 -1.284 -0.828 25 . 6465 KCX HXT . HXT . . H . . N 0 . . . . no yes . . . . 27.716 . 45.662 . 31.844 . 5.344 -1.788 0.524 26 . 6465 KCX HQ2 . HQ2 . . H . . N 0 . . . . no no . . . . 33.860 . 44.102 . 34.157 . -6.463 -0.412 -0.259 27 . 6465 KCX stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 6465 KCX 2 . SING N H no N 2 . 6465 KCX 3 . SING N HN2 no N 3 . 6465 KCX 4 . SING CA CB no N 4 . 6465 KCX 5 . SING CA C no N 5 . 6465 KCX 6 . SING CA HA no N 6 . 6465 KCX 7 . SING CB CG no N 7 . 6465 KCX 8 . SING CB HB2 no N 8 . 6465 KCX 9 . SING CB HB3 no N 9 . 6465 KCX 10 . SING CG CD no N 10 . 6465 KCX 11 . SING CG HG2 no N 11 . 6465 KCX 12 . SING CG HG3 no N 12 . 6465 KCX 13 . SING CD CE no N 13 . 6465 KCX 14 . SING CD HD2 no N 14 . 6465 KCX 15 . SING CD HD3 no N 15 . 6465 KCX 16 . SING CE NZ no N 16 . 6465 KCX 17 . SING CE HE2 no N 17 . 6465 KCX 18 . SING CE HE3 no N 18 . 6465 KCX 19 . SING NZ CX no N 19 . 6465 KCX 20 . SING NZ HZ no N 20 . 6465 KCX 21 . DOUB C O no N 21 . 6465 KCX 22 . SING C OXT no N 22 . 6465 KCX 23 . DOUB CX OQ1 no N 23 . 6465 KCX 24 . SING CX OQ2 no N 24 . 6465 KCX 25 . SING OXT HXT no N 25 . 6465 KCX 26 . SING OQ2 HQ2 no N 26 . 6465 KCX stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 6465 _Chem_comp.ID DAL _Chem_comp.Provenance . _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 09:56:21 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)C(N)C SMILES ACDLabs 10.04 6465 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6465 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 6465 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6465 DAL CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6465 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 6465 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 6465 DAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 6465 DAL '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6465 DAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 6465 DAL CA . CA . . C . . R 0 . . . . no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 6465 DAL CB . CB . . C . . N 0 . . . . no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 6465 DAL C . C . . C . . N 0 . . . . no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 6465 DAL O . O . . O . . N 0 . . . . no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 6465 DAL OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 6465 DAL H . H . . H . . N 0 . . . . no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 6465 DAL H2 . H2 . . H . . N 0 . . . . no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 6465 DAL HA . HA . . H . . N 0 . . . . no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 6465 DAL HB1 . HB1 . . H . . N 0 . . . . no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 6465 DAL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 6465 DAL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 6465 DAL HXT . HXT . . H . . N 0 . . . . no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 6465 DAL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 6465 DAL 2 . SING N H no N 2 . 6465 DAL 3 . SING N H2 no N 3 . 6465 DAL 4 . SING CA CB no N 4 . 6465 DAL 5 . SING CA C no N 5 . 6465 DAL 6 . SING CA HA no N 6 . 6465 DAL 7 . SING CB HB1 no N 7 . 6465 DAL 8 . SING CB HB2 no N 8 . 6465 DAL 9 . SING CB HB3 no N 9 . 6465 DAL 10 . DOUB C O no N 10 . 6465 DAL 11 . SING C OXT no N 11 . 6465 DAL 12 . SING OXT HXT no N 12 . 6465 DAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6465 _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 'PAL - Peptidoglycan associated lipoprotein' '[U-13C; U-15N]' . . 1 $PAL . . 0.8 . . mM . . . . 6465 1 2 UDP-MurNAc-pentapeptide(UYP) '[U-13C; U-15N]' . . 2 $UYP . . 0.8 . . mM . . . . 6465 1 3 'sodium phospate' . . . . . . . 50 . . mM . . . . 6465 1 4 'sodium chloride' . . . . . . . 50 . . mM . . . . 6465 1 5 EDTA . . . . . . . 0.05 . . mM . . . . 6465 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6465 _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 6.8 0.1 pH 6465 1 temperature 298 1 K 6465 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6465 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6465 _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 Bruker DRX . 600 . . . 6465 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 6465 _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 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6465 1 2 CBCACONH . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6465 1 3 HCCONH . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6465 1 4 CCONH . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6465 1 5 'aromatic constant-time 13C-HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6465 1 6 2DTOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6465 1 7 2DNOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6465 1 8 '13C-3D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6465 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6465 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6465 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name CBCACONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6465 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HCCONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6465 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name CCONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6465 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 'aromatic constant-time 13C-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6465 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 2DTOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6465 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 2DNOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 6465 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '13C-3D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6465 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 H2O protons . . . . ppm 4.8 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6465 1 C 13 H2O protons . . . . ppm 4.8 external indirect 0.25144953 . . . 1 $entry_citation . . 1 $entry_citation 6465 1 N 15 H2O protons . . . . ppm 4.8 external indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6465 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6465 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 . NMR_applied_experiment 1 $sample_1 . 6465 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 SER CA C 13 59.098 0.3 . 1 . . . . . . . . 6465 1 2 . 1 1 3 3 SER CB C 13 64.67 0.3 . 1 . . . . . . . . 6465 1 3 . 1 1 3 3 SER HA H 1 4.542 0.03 . 1 . . . . . . . . 6465 1 4 . 1 1 3 3 SER HB2 H 1 3.909 0.03 . 1 . . . . . . . . 6465 1 5 . 1 1 3 3 SER HB3 H 1 3.909 0.03 . 1 . . . . . . . . 6465 1 6 . 1 1 4 4 SER C C 13 174.094 0.3 . 1 . . . . . . . . 6465 1 7 . 1 1 4 4 SER CA C 13 58.798 0.009 . 1 . . . . . . . . 6465 1 8 . 1 1 4 4 SER CB C 13 64.375 0.009 . 1 . . . . . . . . 6465 1 9 . 1 1 4 4 SER HA H 1 4.489 0.03 . 1 . . . . . . . . 6465 1 10 . 1 1 4 4 SER HB2 H 1 3.874 0.03 . 1 . . . . . . . . 6465 1 11 . 1 1 4 4 SER HB3 H 1 3.874 0.03 . 1 . . . . . . . . 6465 1 12 . 1 1 4 4 SER H H 1 8.4 0.001 . 1 . . . . . . . . 6465 1 13 . 1 1 4 4 SER N N 15 118.114 0.056 . 1 . . . . . . . . 6465 1 14 . 1 1 5 5 ASN CA C 13 54.061 0.087 . 1 . . . . . . . . 6465 1 15 . 1 1 5 5 ASN CB C 13 39.674 0.009 . 1 . . . . . . . . 6465 1 16 . 1 1 5 5 ASN HA H 1 4.726 0.003 . 1 . . . . . . . . 6465 1 17 . 1 1 5 5 ASN HB2 H 1 2.805 0.003 . 1 . . . . . . . . 6465 1 18 . 1 1 5 5 ASN HB3 H 1 2.805 0.003 . 1 . . . . . . . . 6465 1 19 . 1 1 5 5 ASN H H 1 8.445 0.003 . 1 . . . . . . . . 6465 1 20 . 1 1 5 5 ASN N N 15 121.127 0.088 . 1 . . . . . . . . 6465 1 21 . 1 1 6 6 ASN C C 13 173.166 0.3 . 1 . . . . . . . . 6465 1 22 . 1 1 6 6 ASN CA C 13 54.12 0.058 . 1 . . . . . . . . 6465 1 23 . 1 1 6 6 ASN CB C 13 39.638 0.01 . 1 . . . . . . . . 6465 1 24 . 1 1 6 6 ASN HA H 1 4.697 0.002 . 1 . . . . . . . . 6465 1 25 . 1 1 6 6 ASN HB2 H 1 2.813 0.002 . 1 . . . . . . . . 6465 1 26 . 1 1 6 6 ASN HB3 H 1 2.813 0.002 . 1 . . . . . . . . 6465 1 27 . 1 1 6 6 ASN H H 1 8.419 0.003 . 1 . . . . . . . . 6465 1 28 . 1 1 6 6 ASN N N 15 119.784 0.057 . 1 . . . . . . . . 6465 1 29 . 1 1 7 7 ASP CA C 13 55.229 0.086 . 1 . . . . . . . . 6465 1 30 . 1 1 7 7 ASP CB C 13 41.727 0.3 . 1 . . . . . . . . 6465 1 31 . 1 1 7 7 ASP HA H 1 4.568 0.002 . 1 . . . . . . . . 6465 1 32 . 1 1 7 7 ASP HB2 H 1 2.687 0.002 . 1 . . . . . . . . 6465 1 33 . 1 1 7 7 ASP HB3 H 1 2.687 0.002 . 1 . . . . . . . . 6465 1 34 . 1 1 7 7 ASP H H 1 8.309 0.004 . 1 . . . . . . . . 6465 1 35 . 1 1 7 7 ASP N N 15 121.524 0.158 . 1 . . . . . . . . 6465 1 36 . 1 1 8 8 ALA C C 13 176.157 0.3 . 1 . . . . . . . . 6465 1 37 . 1 1 8 8 ALA CA C 13 53.319 0.14 . 1 . . . . . . . . 6465 1 38 . 1 1 8 8 ALA CB C 13 19.803 0.154 . 1 . . . . . . . . 6465 1 39 . 1 1 8 8 ALA HA H 1 4.348 0.025 . 1 . . . . . . . . 6465 1 40 . 1 1 8 8 ALA HB1 H 1 1.368 0.027 . 1 . . . . . . . . 6465 1 41 . 1 1 8 8 ALA HB2 H 1 1.368 0.027 . 1 . . . . . . . . 6465 1 42 . 1 1 8 8 ALA HB3 H 1 1.368 0.027 . 1 . . . . . . . . 6465 1 43 . 1 1 8 8 ALA H H 1 8.197 0.033 . 1 . . . . . . . . 6465 1 44 . 1 1 8 8 ALA N N 15 124.855 0.221 . 1 . . . . . . . . 6465 1 45 . 1 1 9 9 ALA C C 13 178.415 0.3 . 1 . . . . . . . . 6465 1 46 . 1 1 9 9 ALA CA C 13 53.421 0.189 . 1 . . . . . . . . 6465 1 47 . 1 1 9 9 ALA CB C 13 19.886 0.007 . 1 . . . . . . . . 6465 1 48 . 1 1 9 9 ALA HA H 1 4.331 0.002 . 1 . . . . . . . . 6465 1 49 . 1 1 9 9 ALA HB1 H 1 1.419 0.003 . 1 . . . . . . . . 6465 1 50 . 1 1 9 9 ALA HB2 H 1 1.419 0.003 . 1 . . . . . . . . 6465 1 51 . 1 1 9 9 ALA HB3 H 1 1.419 0.003 . 1 . . . . . . . . 6465 1 52 . 1 1 9 9 ALA H H 1 8.214 0.007 . 1 . . . . . . . . 6465 1 53 . 1 1 9 9 ALA N N 15 123.256 0.213 . 1 . . . . . . . . 6465 1 54 . 1 1 10 10 GLY C C 13 174.314 0.3 . 1 . . . . . . . . 6465 1 55 . 1 1 10 10 GLY CA C 13 46.185 0.009 . 1 . . . . . . . . 6465 1 56 . 1 1 10 10 GLY HA2 H 1 3.978 0.003 . 1 . . . . . . . . 6465 1 57 . 1 1 10 10 GLY HA3 H 1 3.978 0.003 . 1 . . . . . . . . 6465 1 58 . 1 1 10 10 GLY H H 1 8.269 0.014 . 1 . . . . . . . . 6465 1 59 . 1 1 10 10 GLY N N 15 108.26 0.127 . 1 . . . . . . . . 6465 1 60 . 1 1 11 11 ASN C C 13 176.066 0.3 . 1 . . . . . . . . 6465 1 61 . 1 1 11 11 ASN CA C 13 53.889 0.061 . 1 . . . . . . . . 6465 1 62 . 1 1 11 11 ASN CB C 13 39.667 0.006 . 1 . . . . . . . . 6465 1 63 . 1 1 11 11 ASN HA H 1 4.741 0.002 . 1 . . . . . . . . 6465 1 64 . 1 1 11 11 ASN HB2 H 1 2.849 0.003 . 1 . . . . . . . . 6465 1 65 . 1 1 11 11 ASN HB3 H 1 2.849 0.003 . 1 . . . . . . . . 6465 1 66 . 1 1 11 11 ASN H H 1 8.351 0.014 . 1 . . . . . . . . 6465 1 67 . 1 1 11 11 ASN N N 15 119.156 0.117 . 1 . . . . . . . . 6465 1 68 . 1 1 12 12 GLY C C 13 174.116 0.3 . 1 . . . . . . . . 6465 1 69 . 1 1 12 12 GLY CA C 13 46.29 0.009 . 1 . . . . . . . . 6465 1 70 . 1 1 12 12 GLY HA2 H 1 3.965 0.007 . 1 . . . . . . . . 6465 1 71 . 1 1 12 12 GLY HA3 H 1 3.965 0.007 . 1 . . . . . . . . 6465 1 72 . 1 1 12 12 GLY H H 1 8.513 0.002 . 1 . . . . . . . . 6465 1 73 . 1 1 12 12 GLY N N 15 110.154 0.074 . 1 . . . . . . . . 6465 1 74 . 1 1 13 13 ALA CA C 13 53.057 0.3 . 1 . . . . . . . . 6465 1 75 . 1 1 13 13 ALA CB C 13 20.129 0.3 . 1 . . . . . . . . 6465 1 76 . 1 1 13 13 ALA HA H 1 4.275 0.03 . 1 . . . . . . . . 6465 1 77 . 1 1 13 13 ALA H H 1 8.098 0.003 . 1 . . . . . . . . 6465 1 78 . 1 1 13 13 ALA N N 15 124.07 0.136 . 1 . . . . . . . . 6465 1 79 . 1 1 14 14 ALA C C 13 177.425 0.3 . 1 . . . . . . . . 6465 1 80 . 1 1 14 14 ALA CA C 13 53.04 0.3 . 1 . . . . . . . . 6465 1 81 . 1 1 14 14 ALA CB C 13 19.927 0.3 . 1 . . . . . . . . 6465 1 82 . 1 1 14 14 ALA HA H 1 4.311 0.006 . 1 . . . . . . . . 6465 1 83 . 1 1 14 14 ALA HB1 H 1 1.376 0.03 . 1 . . . . . . . . 6465 1 84 . 1 1 14 14 ALA HB2 H 1 1.376 0.03 . 1 . . . . . . . . 6465 1 85 . 1 1 14 14 ALA HB3 H 1 1.376 0.03 . 1 . . . . . . . . 6465 1 86 . 1 1 15 15 GLN C C 13 175.183 0.3 . 1 . . . . . . . . 6465 1 87 . 1 1 15 15 GLN CA C 13 56.657 0.037 . 1 . . . . . . . . 6465 1 88 . 1 1 15 15 GLN CB C 13 30.527 0.061 . 1 . . . . . . . . 6465 1 89 . 1 1 15 15 GLN CG C 13 34.811 0.3 . 1 . . . . . . . . 6465 1 90 . 1 1 15 15 GLN HA H 1 4.236 0.002 . 1 . . . . . . . . 6465 1 91 . 1 1 15 15 GLN HB2 H 1 1.97 0.004 . 1 . . . . . . . . 6465 1 92 . 1 1 15 15 GLN HB3 H 1 1.97 0.004 . 1 . . . . . . . . 6465 1 93 . 1 1 15 15 GLN HE21 H 1 7.495 0.005 . 2 . . . . . . . . 6465 1 94 . 1 1 15 15 GLN HE22 H 1 6.95 0.003 . 2 . . . . . . . . 6465 1 95 . 1 1 15 15 GLN HG2 H 1 2.237 0.007 . 1 . . . . . . . . 6465 1 96 . 1 1 15 15 GLN HG3 H 1 2.237 0.007 . 1 . . . . . . . . 6465 1 97 . 1 1 15 15 GLN H H 1 8.233 0.004 . 1 . . . . . . . . 6465 1 98 . 1 1 15 15 GLN N N 15 120.541 0.084 . 1 . . . . . . . . 6465 1 99 . 1 1 15 15 GLN NE2 N 15 112.838 0.02 . 1 . . . . . . . . 6465 1 100 . 1 1 16 16 THR C C 13 173.022 0.3 . 1 . . . . . . . . 6465 1 101 . 1 1 16 16 THR CA C 13 60.292 0.009 . 1 . . . . . . . . 6465 1 102 . 1 1 16 16 THR CB C 13 72.484 0.009 . 1 . . . . . . . . 6465 1 103 . 1 1 16 16 THR CG2 C 13 21.866 0.3 . 1 . . . . . . . . 6465 1 104 . 1 1 16 16 THR HA H 1 4.691 0.002 . 1 . . . . . . . . 6465 1 105 . 1 1 16 16 THR HB H 1 3.586 0.011 . 1 . . . . . . . . 6465 1 106 . 1 1 16 16 THR HG21 H 1 0.883 0.013 . 1 . . . . . . . . 6465 1 107 . 1 1 16 16 THR HG22 H 1 0.883 0.013 . 1 . . . . . . . . 6465 1 108 . 1 1 16 16 THR HG23 H 1 0.883 0.013 . 1 . . . . . . . . 6465 1 109 . 1 1 16 16 THR H H 1 7.563 0.003 . 1 . . . . . . . . 6465 1 110 . 1 1 16 16 THR N N 15 112.915 0.042 . 1 . . . . . . . . 6465 1 111 . 1 1 17 17 PHE C C 13 175.912 0.3 . 1 . . . . . . . . 6465 1 112 . 1 1 17 17 PHE CA C 13 58.324 0.088 . 1 . . . . . . . . 6465 1 113 . 1 1 17 17 PHE CB C 13 42.232 0.005 . 1 . . . . . . . . 6465 1 114 . 1 1 17 17 PHE CD1 C 13 132.696 0.3 . 1 . . . . . . . . 6465 1 115 . 1 1 17 17 PHE CE1 C 13 132.21 0.3 . 1 . . . . . . . . 6465 1 116 . 1 1 17 17 PHE CZ C 13 129.884 0.3 . 1 . . . . . . . . 6465 1 117 . 1 1 17 17 PHE HA H 1 4.69 0.008 . 1 . . . . . . . . 6465 1 118 . 1 1 17 17 PHE HB2 H 1 3.154 0.012 . 2 . . . . . . . . 6465 1 119 . 1 1 17 17 PHE HB3 H 1 2.792 0.007 . 2 . . . . . . . . 6465 1 120 . 1 1 17 17 PHE HD1 H 1 7.079 0.013 . 1 . . . . . . . . 6465 1 121 . 1 1 17 17 PHE HD2 H 1 7.079 0.013 . 1 . . . . . . . . 6465 1 122 . 1 1 17 17 PHE HE1 H 1 7.204 0.016 . 1 . . . . . . . . 6465 1 123 . 1 1 17 17 PHE HE2 H 1 7.204 0.016 . 1 . . . . . . . . 6465 1 124 . 1 1 17 17 PHE H H 1 9.131 0.003 . 1 . . . . . . . . 6465 1 125 . 1 1 17 17 PHE HZ H 1 7.283 0.03 . 1 . . . . . . . . 6465 1 126 . 1 1 17 17 PHE N N 15 120.253 0.082 . 1 . . . . . . . . 6465 1 127 . 1 1 18 18 GLY C C 13 174.487 0.3 . 1 . . . . . . . . 6465 1 128 . 1 1 18 18 GLY CA C 13 47.679 0.009 . 1 . . . . . . . . 6465 1 129 . 1 1 18 18 GLY HA2 H 1 3.939 0.003 . 1 . . . . . . . . 6465 1 130 . 1 1 18 18 GLY HA3 H 1 3.939 0.003 . 1 . . . . . . . . 6465 1 131 . 1 1 18 18 GLY H H 1 9.099 0.003 . 1 . . . . . . . . 6465 1 132 . 1 1 18 18 GLY N N 15 113.612 0.066 . 1 . . . . . . . . 6465 1 133 . 1 1 19 19 GLY C C 13 173.656 0.3 . 1 . . . . . . . . 6465 1 134 . 1 1 19 19 GLY CA C 13 45.01 0.009 . 1 . . . . . . . . 6465 1 135 . 1 1 19 19 GLY HA2 H 1 3.971 0.004 . 2 . . . . . . . . 6465 1 136 . 1 1 19 19 GLY HA3 H 1 3.328 0.011 . 2 . . . . . . . . 6465 1 137 . 1 1 19 19 GLY H H 1 8.223 0.005 . 1 . . . . . . . . 6465 1 138 . 1 1 19 19 GLY N N 15 103.472 0.057 . 1 . . . . . . . . 6465 1 139 . 1 1 20 20 TYR C C 13 175.701 0.3 . 1 . . . . . . . . 6465 1 140 . 1 1 20 20 TYR CA C 13 57.433 0.131 . 1 . . . . . . . . 6465 1 141 . 1 1 20 20 TYR CB C 13 41.606 0.004 . 1 . . . . . . . . 6465 1 142 . 1 1 20 20 TYR CD1 C 13 133.875 0.3 . 1 . . . . . . . . 6465 1 143 . 1 1 20 20 TYR CE1 C 13 117.844 0.3 . 1 . . . . . . . . 6465 1 144 . 1 1 20 20 TYR HA H 1 4.901 0.004 . 1 . . . . . . . . 6465 1 145 . 1 1 20 20 TYR HB2 H 1 3.014 0.011 . 1 . . . . . . . . 6465 1 146 . 1 1 20 20 TYR HB3 H 1 3.014 0.011 . 1 . . . . . . . . 6465 1 147 . 1 1 20 20 TYR HD1 H 1 6.998 0.018 . 1 . . . . . . . . 6465 1 148 . 1 1 20 20 TYR HD2 H 1 6.998 0.018 . 1 . . . . . . . . 6465 1 149 . 1 1 20 20 TYR HE1 H 1 6.138 0.009 . 1 . . . . . . . . 6465 1 150 . 1 1 20 20 TYR HE2 H 1 6.138 0.009 . 1 . . . . . . . . 6465 1 151 . 1 1 20 20 TYR H H 1 7.801 0.006 . 1 . . . . . . . . 6465 1 152 . 1 1 20 20 TYR N N 15 120.498 0.076 . 1 . . . . . . . . 6465 1 153 . 1 1 21 21 SER C C 13 174.679 0.3 . 1 . . . . . . . . 6465 1 154 . 1 1 21 21 SER CA C 13 57.334 0.009 . 1 . . . . . . . . 6465 1 155 . 1 1 21 21 SER CB C 13 65.527 0.009 . 1 . . . . . . . . 6465 1 156 . 1 1 21 21 SER HA H 1 4.779 0.011 . 1 . . . . . . . . 6465 1 157 . 1 1 21 21 SER HB2 H 1 4.381 0.008 . 2 . . . . . . . . 6465 1 158 . 1 1 21 21 SER HB3 H 1 4.051 0.004 . 2 . . . . . . . . 6465 1 159 . 1 1 21 21 SER H H 1 9.393 0.004 . 1 . . . . . . . . 6465 1 160 . 1 1 21 21 SER N N 15 118.622 0.084 . 1 . . . . . . . . 6465 1 161 . 1 1 22 22 VAL C C 13 177.482 0.3 . 1 . . . . . . . . 6465 1 162 . 1 1 22 22 VAL CA C 13 68.184 0.205 . 1 . . . . . . . . 6465 1 163 . 1 1 22 22 VAL CB C 13 32.12 0.074 . 1 . . . . . . . . 6465 1 164 . 1 1 22 22 VAL CG1 C 13 21.428 0.3 . 1 . . . . . . . . 6465 1 165 . 1 1 22 22 VAL CG2 C 13 24.855 0.3 . 1 . . . . . . . . 6465 1 166 . 1 1 22 22 VAL HA H 1 3.102 0.009 . 1 . . . . . . . . 6465 1 167 . 1 1 22 22 VAL HB H 1 1.913 0.007 . 1 . . . . . . . . 6465 1 168 . 1 1 22 22 VAL HG11 H 1 0.461 0.012 . 2 . . . . . . . . 6465 1 169 . 1 1 22 22 VAL HG12 H 1 0.461 0.012 . 2 . . . . . . . . 6465 1 170 . 1 1 22 22 VAL HG13 H 1 0.461 0.012 . 2 . . . . . . . . 6465 1 171 . 1 1 22 22 VAL HG21 H 1 1.05 0.007 . 2 . . . . . . . . 6465 1 172 . 1 1 22 22 VAL HG22 H 1 1.05 0.007 . 2 . . . . . . . . 6465 1 173 . 1 1 22 22 VAL HG23 H 1 1.05 0.007 . 2 . . . . . . . . 6465 1 174 . 1 1 22 22 VAL H H 1 8.58 0.008 . 1 . . . . . . . . 6465 1 175 . 1 1 22 22 VAL N N 15 121.866 0.091 . 1 . . . . . . . . 6465 1 176 . 1 1 23 23 ALA C C 13 179.942 0.3 . 1 . . . . . . . . 6465 1 177 . 1 1 23 23 ALA CA C 13 56.075 0.104 . 1 . . . . . . . . 6465 1 178 . 1 1 23 23 ALA CB C 13 18.89 0.072 . 1 . . . . . . . . 6465 1 179 . 1 1 23 23 ALA HA H 1 4.009 0.031 . 1 . . . . . . . . 6465 1 180 . 1 1 23 23 ALA HB1 H 1 1.326 0.008 . 1 . . . . . . . . 6465 1 181 . 1 1 23 23 ALA HB2 H 1 1.326 0.008 . 1 . . . . . . . . 6465 1 182 . 1 1 23 23 ALA HB3 H 1 1.326 0.008 . 1 . . . . . . . . 6465 1 183 . 1 1 23 23 ALA H H 1 8.273 0.008 . 1 . . . . . . . . 6465 1 184 . 1 1 23 23 ALA N N 15 120.62 0.096 . 1 . . . . . . . . 6465 1 185 . 1 1 24 24 ASP C C 13 179.739 0.3 . 1 . . . . . . . . 6465 1 186 . 1 1 24 24 ASP CA C 13 58.087 0.009 . 1 . . . . . . . . 6465 1 187 . 1 1 24 24 ASP CB C 13 40.75 0.009 . 1 . . . . . . . . 6465 1 188 . 1 1 24 24 ASP HA H 1 4.433 0.012 . 1 . . . . . . . . 6465 1 189 . 1 1 24 24 ASP HB2 H 1 3.402 0.005 . 2 . . . . . . . . 6465 1 190 . 1 1 24 24 ASP HB3 H 1 2.81 0.012 . 2 . . . . . . . . 6465 1 191 . 1 1 24 24 ASP H H 1 7.963 0.004 . 1 . . . . . . . . 6465 1 192 . 1 1 24 24 ASP N N 15 117.761 0.083 . 1 . . . . . . . . 6465 1 193 . 1 1 25 25 LEU C C 13 176.539 0.3 . 1 . . . . . . . . 6465 1 194 . 1 1 25 25 LEU CA C 13 59.023 0.203 . 1 . . . . . . . . 6465 1 195 . 1 1 25 25 LEU CB C 13 41.564 0.053 . 1 . . . . . . . . 6465 1 196 . 1 1 25 25 LEU CD1 C 13 26.522 0.3 . 1 . . . . . . . . 6465 1 197 . 1 1 25 25 LEU CD2 C 13 22.844 0.3 . 1 . . . . . . . . 6465 1 198 . 1 1 25 25 LEU CG C 13 26.174 0.3 . 1 . . . . . . . . 6465 1 199 . 1 1 25 25 LEU HA H 1 3.784 0.011 . 1 . . . . . . . . 6465 1 200 . 1 1 25 25 LEU HB2 H 1 1.528 0.009 . 2 . . . . . . . . 6465 1 201 . 1 1 25 25 LEU HB3 H 1 0.776 0.012 . 2 . . . . . . . . 6465 1 202 . 1 1 25 25 LEU HD11 H 1 0.366 0.023 . 2 . . . . . . . . 6465 1 203 . 1 1 25 25 LEU HD12 H 1 0.366 0.023 . 2 . . . . . . . . 6465 1 204 . 1 1 25 25 LEU HD13 H 1 0.366 0.023 . 2 . . . . . . . . 6465 1 205 . 1 1 25 25 LEU HD21 H 1 0.141 0.01 . 2 . . . . . . . . 6465 1 206 . 1 1 25 25 LEU HD22 H 1 0.141 0.01 . 2 . . . . . . . . 6465 1 207 . 1 1 25 25 LEU HD23 H 1 0.141 0.01 . 2 . . . . . . . . 6465 1 208 . 1 1 25 25 LEU HG H 1 1.546 0.03 . 1 . . . . . . . . 6465 1 209 . 1 1 25 25 LEU H H 1 8.401 0.006 . 1 . . . . . . . . 6465 1 210 . 1 1 25 25 LEU N N 15 123.381 0.059 . 1 . . . . . . . . 6465 1 211 . 1 1 26 26 GLN C C 13 178.57 0.3 . 1 . . . . . . . . 6465 1 212 . 1 1 26 26 GLN CA C 13 58.994 0.137 . 1 . . . . . . . . 6465 1 213 . 1 1 26 26 GLN CB C 13 29.729 0.05 . 1 . . . . . . . . 6465 1 214 . 1 1 26 26 GLN CG C 13 33.874 0.3 . 1 . . . . . . . . 6465 1 215 . 1 1 26 26 GLN HA H 1 4.122 0.007 . 1 . . . . . . . . 6465 1 216 . 1 1 26 26 GLN HB2 H 1 1.97 0.019 . 1 . . . . . . . . 6465 1 217 . 1 1 26 26 GLN HB3 H 1 1.97 0.019 . 1 . . . . . . . . 6465 1 218 . 1 1 26 26 GLN HE21 H 1 6.715 0.004 . 2 . . . . . . . . 6465 1 219 . 1 1 26 26 GLN HE22 H 1 5.21 0.011 . 2 . . . . . . . . 6465 1 220 . 1 1 26 26 GLN HG2 H 1 2.242 0.026 . 2 . . . . . . . . 6465 1 221 . 1 1 26 26 GLN HG3 H 1 1.254 0.013 . 2 . . . . . . . . 6465 1 222 . 1 1 26 26 GLN H H 1 7.917 0.002 . 1 . . . . . . . . 6465 1 223 . 1 1 26 26 GLN N N 15 110.694 0.064 . 1 . . . . . . . . 6465 1 224 . 1 1 26 26 GLN NE2 N 15 108.739 0.046 . 1 . . . . . . . . 6465 1 225 . 1 1 27 27 GLN C C 13 176.399 0.3 . 1 . . . . . . . . 6465 1 226 . 1 1 27 27 GLN CA C 13 57.012 0.009 . 1 . . . . . . . . 6465 1 227 . 1 1 27 27 GLN CB C 13 31.743 0.009 . 1 . . . . . . . . 6465 1 228 . 1 1 27 27 GLN CG C 13 34.674 0.3 . 1 . . . . . . . . 6465 1 229 . 1 1 27 27 GLN HA H 1 4.587 0.002 . 1 . . . . . . . . 6465 1 230 . 1 1 27 27 GLN HB2 H 1 2.422 0.018 . 2 . . . . . . . . 6465 1 231 . 1 1 27 27 GLN HB3 H 1 2.084 0.008 . 2 . . . . . . . . 6465 1 232 . 1 1 27 27 GLN HE21 H 1 7.551 0.002 . 2 . . . . . . . . 6465 1 233 . 1 1 27 27 GLN HE22 H 1 6.843 0.01 . 2 . . . . . . . . 6465 1 234 . 1 1 27 27 GLN HG2 H 1 2.476 0.03 . 1 . . . . . . . . 6465 1 235 . 1 1 27 27 GLN HG3 H 1 2.476 0.03 . 1 . . . . . . . . 6465 1 236 . 1 1 27 27 GLN H H 1 8.226 0.003 . 1 . . . . . . . . 6465 1 237 . 1 1 27 27 GLN N N 15 112.818 0.103 . 1 . . . . . . . . 6465 1 238 . 1 1 27 27 GLN NE2 N 15 111.692 0.055 . 1 . . . . . . . . 6465 1 239 . 1 1 28 28 ARG C C 13 176.409 0.3 . 1 . . . . . . . . 6465 1 240 . 1 1 28 28 ARG CA C 13 58.278 0.134 . 1 . . . . . . . . 6465 1 241 . 1 1 28 28 ARG CB C 13 33.874 0.003 . 1 . . . . . . . . 6465 1 242 . 1 1 28 28 ARG CD C 13 43.968 0.3 . 1 . . . . . . . . 6465 1 243 . 1 1 28 28 ARG CG C 13 28.28 0.3 . 1 . . . . . . . . 6465 1 244 . 1 1 28 28 ARG HA H 1 4.586 0.01 . 1 . . . . . . . . 6465 1 245 . 1 1 28 28 ARG HB2 H 1 1.582 0.017 . 2 . . . . . . . . 6465 1 246 . 1 1 28 28 ARG HB3 H 1 1.392 0.027 . 2 . . . . . . . . 6465 1 247 . 1 1 28 28 ARG HD2 H 1 3.056 0.003 . 1 . . . . . . . . 6465 1 248 . 1 1 28 28 ARG HD3 H 1 3.056 0.003 . 1 . . . . . . . . 6465 1 249 . 1 1 28 28 ARG HG2 H 1 1.364 0.03 . 2 . . . . . . . . 6465 1 250 . 1 1 28 28 ARG HG3 H 1 1.063 0.03 . 2 . . . . . . . . 6465 1 251 . 1 1 28 28 ARG H H 1 7.954 0.005 . 1 . . . . . . . . 6465 1 252 . 1 1 28 28 ARG N N 15 118.384 0.097 . 1 . . . . . . . . 6465 1 253 . 1 1 29 29 TYR C C 13 174.749 0.3 . 1 . . . . . . . . 6465 1 254 . 1 1 29 29 TYR CA C 13 56.766 0.027 . 1 . . . . . . . . 6465 1 255 . 1 1 29 29 TYR CB C 13 37.73 0.056 . 1 . . . . . . . . 6465 1 256 . 1 1 29 29 TYR CD1 C 13 133.715 0.3 . 1 . . . . . . . . 6465 1 257 . 1 1 29 29 TYR CE1 C 13 118.315 0.3 . 1 . . . . . . . . 6465 1 258 . 1 1 29 29 TYR HA H 1 5.165 0.007 . 1 . . . . . . . . 6465 1 259 . 1 1 29 29 TYR HB2 H 1 3.238 0.005 . 2 . . . . . . . . 6465 1 260 . 1 1 29 29 TYR HB3 H 1 2.333 0.01 . 2 . . . . . . . . 6465 1 261 . 1 1 29 29 TYR HD1 H 1 6.91 0.008 . 1 . . . . . . . . 6465 1 262 . 1 1 29 29 TYR HD2 H 1 6.91 0.008 . 1 . . . . . . . . 6465 1 263 . 1 1 29 29 TYR HE1 H 1 6.888 0.03 . 1 . . . . . . . . 6465 1 264 . 1 1 29 29 TYR HE2 H 1 6.888 0.03 . 1 . . . . . . . . 6465 1 265 . 1 1 29 29 TYR H H 1 8.466 0.004 . 1 . . . . . . . . 6465 1 266 . 1 1 29 29 TYR N N 15 122.341 0.105 . 1 . . . . . . . . 6465 1 267 . 1 1 30 30 ASN C C 13 173.767 0.3 . 1 . . . . . . . . 6465 1 268 . 1 1 30 30 ASN CA C 13 53.367 0.088 . 1 . . . . . . . . 6465 1 269 . 1 1 30 30 ASN CB C 13 38.713 0.021 . 1 . . . . . . . . 6465 1 270 . 1 1 30 30 ASN HA H 1 4.794 0.004 . 1 . . . . . . . . 6465 1 271 . 1 1 30 30 ASN HB2 H 1 3.872 0.009 . 2 . . . . . . . . 6465 1 272 . 1 1 30 30 ASN HB3 H 1 3.31 0.004 . 2 . . . . . . . . 6465 1 273 . 1 1 30 30 ASN HD21 H 1 7.254 0.01 . 2 . . . . . . . . 6465 1 274 . 1 1 30 30 ASN HD22 H 1 6.826 0.001 . 2 . . . . . . . . 6465 1 275 . 1 1 30 30 ASN H H 1 7.863 0.004 . 1 . . . . . . . . 6465 1 276 . 1 1 30 30 ASN N N 15 115.936 0.052 . 1 . . . . . . . . 6465 1 277 . 1 1 30 30 ASN ND2 N 15 112.341 0.017 . 1 . . . . . . . . 6465 1 278 . 1 1 31 31 THR C C 13 172.022 0.3 . 1 . . . . . . . . 6465 1 279 . 1 1 31 31 THR CA C 13 62.747 0.185 . 1 . . . . . . . . 6465 1 280 . 1 1 31 31 THR CB C 13 71.84 0.096 . 1 . . . . . . . . 6465 1 281 . 1 1 31 31 THR CG2 C 13 22.834 0.3 . 1 . . . . . . . . 6465 1 282 . 1 1 31 31 THR HA H 1 5.03 0.024 . 1 . . . . . . . . 6465 1 283 . 1 1 31 31 THR HB H 1 3.727 0.015 . 1 . . . . . . . . 6465 1 284 . 1 1 31 31 THR HG21 H 1 0.436 0.027 . 1 . . . . . . . . 6465 1 285 . 1 1 31 31 THR HG22 H 1 0.436 0.027 . 1 . . . . . . . . 6465 1 286 . 1 1 31 31 THR HG23 H 1 0.436 0.027 . 1 . . . . . . . . 6465 1 287 . 1 1 31 31 THR H H 1 7.687 0.003 . 1 . . . . . . . . 6465 1 288 . 1 1 31 31 THR N N 15 114.107 0.067 . 1 . . . . . . . . 6465 1 289 . 1 1 32 32 VAL CA C 13 60.795 0.3 . 1 . . . . . . . . 6465 1 290 . 1 1 32 32 VAL CB C 13 34.526 0.3 . 1 . . . . . . . . 6465 1 291 . 1 1 32 32 VAL CG1 C 13 20.898 0.048 . 1 . . . . . . . . 6465 1 292 . 1 1 32 32 VAL CG2 C 13 21.686 0.032 . 1 . . . . . . . . 6465 1 293 . 1 1 32 32 VAL HA H 1 3.345 0.03 . 1 . . . . . . . . 6465 1 294 . 1 1 32 32 VAL HB H 1 1.338 0.03 . 1 . . . . . . . . 6465 1 295 . 1 1 32 32 VAL HG11 H 1 0.619 0.019 . 2 . . . . . . . . 6465 1 296 . 1 1 32 32 VAL HG12 H 1 0.619 0.019 . 2 . . . . . . . . 6465 1 297 . 1 1 32 32 VAL HG13 H 1 0.619 0.019 . 2 . . . . . . . . 6465 1 298 . 1 1 32 32 VAL HG21 H 1 -0.168 0.004 . 2 . . . . . . . . 6465 1 299 . 1 1 32 32 VAL HG22 H 1 -0.168 0.004 . 2 . . . . . . . . 6465 1 300 . 1 1 32 32 VAL HG23 H 1 -0.168 0.004 . 2 . . . . . . . . 6465 1 301 . 1 1 32 32 VAL H H 1 8.581 0.008 . 1 . . . . . . . . 6465 1 302 . 1 1 32 32 VAL N N 15 125.035 0.078 . 1 . . . . . . . . 6465 1 303 . 1 1 33 33 TYR C C 13 174.835 0.3 . 1 . . . . . . . . 6465 1 304 . 1 1 33 33 TYR CA C 13 58.626 0.3 . 1 . . . . . . . . 6465 1 305 . 1 1 33 33 TYR CB C 13 40.461 0.3 . 1 . . . . . . . . 6465 1 306 . 1 1 33 33 TYR CD1 C 13 134.541 0.3 . 1 . . . . . . . . 6465 1 307 . 1 1 33 33 TYR CE1 C 13 117.92 0.3 . 1 . . . . . . . . 6465 1 308 . 1 1 33 33 TYR HA H 1 5.115 0.008 . 1 . . . . . . . . 6465 1 309 . 1 1 33 33 TYR HB2 H 1 3.429 0.03 . 2 . . . . . . . . 6465 1 310 . 1 1 33 33 TYR HB3 H 1 2.694 0.019 . 2 . . . . . . . . 6465 1 311 . 1 1 33 33 TYR HD1 H 1 7.341 0.03 . 1 . . . . . . . . 6465 1 312 . 1 1 33 33 TYR HD2 H 1 7.341 0.03 . 1 . . . . . . . . 6465 1 313 . 1 1 33 33 TYR HE1 H 1 6.926 0.011 . 1 . . . . . . . . 6465 1 314 . 1 1 33 33 TYR HE2 H 1 6.926 0.011 . 1 . . . . . . . . 6465 1 315 . 1 1 34 34 PHE C C 13 176.953 0.3 . 1 . . . . . . . . 6465 1 316 . 1 1 34 34 PHE CA C 13 57.562 0.061 . 1 . . . . . . . . 6465 1 317 . 1 1 34 34 PHE CB C 13 46.409 0.038 . 1 . . . . . . . . 6465 1 318 . 1 1 34 34 PHE CE1 C 13 131.366 0.3 . 1 . . . . . . . . 6465 1 319 . 1 1 34 34 PHE CZ C 13 129.129 0.3 . 1 . . . . . . . . 6465 1 320 . 1 1 34 34 PHE HA H 1 4.922 0.008 . 1 . . . . . . . . 6465 1 321 . 1 1 34 34 PHE HB2 H 1 3.45 0.009 . 2 . . . . . . . . 6465 1 322 . 1 1 34 34 PHE HB3 H 1 2.325 0.018 . 2 . . . . . . . . 6465 1 323 . 1 1 34 34 PHE HD1 H 1 7.327 0.008 . 1 . . . . . . . . 6465 1 324 . 1 1 34 34 PHE HD2 H 1 7.327 0.008 . 1 . . . . . . . . 6465 1 325 . 1 1 34 34 PHE HE1 H 1 7 0.008 . 1 . . . . . . . . 6465 1 326 . 1 1 34 34 PHE HE2 H 1 7 0.008 . 1 . . . . . . . . 6465 1 327 . 1 1 34 34 PHE H H 1 7.768 0.003 . 1 . . . . . . . . 6465 1 328 . 1 1 34 34 PHE HZ H 1 6.841 0.03 . 1 . . . . . . . . 6465 1 329 . 1 1 34 34 PHE N N 15 114.961 0.055 . 1 . . . . . . . . 6465 1 330 . 1 1 35 35 GLY C C 13 172.643 0.3 . 1 . . . . . . . . 6465 1 331 . 1 1 35 35 GLY CA C 13 44.821 0.009 . 1 . . . . . . . . 6465 1 332 . 1 1 35 35 GLY HA2 H 1 4.517 0.009 . 2 . . . . . . . . 6465 1 333 . 1 1 35 35 GLY HA3 H 1 3.859 0.003 . 2 . . . . . . . . 6465 1 334 . 1 1 35 35 GLY H H 1 9.157 0.008 . 1 . . . . . . . . 6465 1 335 . 1 1 35 35 GLY N N 15 109.455 0.054 . 1 . . . . . . . . 6465 1 336 . 1 1 36 36 PHE C C 13 176.178 0.3 . 1 . . . . . . . . 6465 1 337 . 1 1 36 36 PHE CA C 13 60.513 0.009 . 1 . . . . . . . . 6465 1 338 . 1 1 36 36 PHE CB C 13 39.923 0.009 . 1 . . . . . . . . 6465 1 339 . 1 1 36 36 PHE CD1 C 13 130.881 0.3 . 1 . . . . . . . . 6465 1 340 . 1 1 36 36 PHE CE1 C 13 133.047 0.3 . 1 . . . . . . . . 6465 1 341 . 1 1 36 36 PHE CZ C 13 131.312 0.3 . 1 . . . . . . . . 6465 1 342 . 1 1 36 36 PHE HA H 1 4.047 0.004 . 1 . . . . . . . . 6465 1 343 . 1 1 36 36 PHE HB2 H 1 3.032 0.003 . 1 . . . . . . . . 6465 1 344 . 1 1 36 36 PHE HB3 H 1 3.032 0.003 . 1 . . . . . . . . 6465 1 345 . 1 1 36 36 PHE HD1 H 1 7.367 0.03 . 1 . . . . . . . . 6465 1 346 . 1 1 36 36 PHE HD2 H 1 7.367 0.03 . 1 . . . . . . . . 6465 1 347 . 1 1 36 36 PHE HE1 H 1 7.273 0.03 . 1 . . . . . . . . 6465 1 348 . 1 1 36 36 PHE HE2 H 1 7.273 0.03 . 1 . . . . . . . . 6465 1 349 . 1 1 36 36 PHE H H 1 9.041 0.005 . 1 . . . . . . . . 6465 1 350 . 1 1 36 36 PHE HZ H 1 6.966 0.03 . 1 . . . . . . . . 6465 1 351 . 1 1 36 36 PHE N N 15 121.807 0.102 . 1 . . . . . . . . 6465 1 352 . 1 1 37 37 ASP C C 13 174.933 0.3 . 1 . . . . . . . . 6465 1 353 . 1 1 37 37 ASP CA C 13 55.034 0.097 . 1 . . . . . . . . 6465 1 354 . 1 1 37 37 ASP CB C 13 43.466 0.004 . 1 . . . . . . . . 6465 1 355 . 1 1 37 37 ASP HA H 1 4.17 0.008 . 1 . . . . . . . . 6465 1 356 . 1 1 37 37 ASP HB2 H 1 3.064 0.011 . 2 . . . . . . . . 6465 1 357 . 1 1 37 37 ASP HB3 H 1 1.376 0.005 . 2 . . . . . . . . 6465 1 358 . 1 1 37 37 ASP H H 1 9.597 0.005 . 1 . . . . . . . . 6465 1 359 . 1 1 37 37 ASP N N 15 127.976 0.105 . 1 . . . . . . . . 6465 1 360 . 1 1 38 38 LYS C C 13 177.648 0.3 . 1 . . . . . . . . 6465 1 361 . 1 1 38 38 LYS CA C 13 54.971 0.061 . 1 . . . . . . . . 6465 1 362 . 1 1 38 38 LYS CB C 13 36.028 0.02 . 1 . . . . . . . . 6465 1 363 . 1 1 38 38 LYS CD C 13 28.965 0.3 . 1 . . . . . . . . 6465 1 364 . 1 1 38 38 LYS CE C 13 43.021 0.3 . 1 . . . . . . . . 6465 1 365 . 1 1 38 38 LYS CG C 13 24.537 0.3 . 1 . . . . . . . . 6465 1 366 . 1 1 38 38 LYS HA H 1 4.683 0.013 . 1 . . . . . . . . 6465 1 367 . 1 1 38 38 LYS HB2 H 1 2.306 0.028 . 1 . . . . . . . . 6465 1 368 . 1 1 38 38 LYS HB3 H 1 2.306 0.028 . 1 . . . . . . . . 6465 1 369 . 1 1 38 38 LYS HD2 H 1 1.767 0.008 . 1 . . . . . . . . 6465 1 370 . 1 1 38 38 LYS HD3 H 1 1.767 0.008 . 1 . . . . . . . . 6465 1 371 . 1 1 38 38 LYS HE2 H 1 3.079 0.03 . 1 . . . . . . . . 6465 1 372 . 1 1 38 38 LYS HE3 H 1 3.079 0.03 . 1 . . . . . . . . 6465 1 373 . 1 1 38 38 LYS HG2 H 1 1.452 0.012 . 1 . . . . . . . . 6465 1 374 . 1 1 38 38 LYS HG3 H 1 1.452 0.012 . 1 . . . . . . . . 6465 1 375 . 1 1 38 38 LYS H H 1 7.638 0.003 . 1 . . . . . . . . 6465 1 376 . 1 1 38 38 LYS N N 15 114.776 0.063 . 1 . . . . . . . . 6465 1 377 . 1 1 39 39 TYR C C 13 171.517 0.3 . 1 . . . . . . . . 6465 1 378 . 1 1 39 39 TYR CA C 13 56.785 0.009 . 1 . . . . . . . . 6465 1 379 . 1 1 39 39 TYR CB C 13 37.741 0.032 . 1 . . . . . . . . 6465 1 380 . 1 1 39 39 TYR CD1 C 13 135.181 0.3 . 1 . . . . . . . . 6465 1 381 . 1 1 39 39 TYR HA H 1 4.372 0.001 . 1 . . . . . . . . 6465 1 382 . 1 1 39 39 TYR HB2 H 1 2.901 0.03 . 2 . . . . . . . . 6465 1 383 . 1 1 39 39 TYR HB3 H 1 2.018 0.009 . 2 . . . . . . . . 6465 1 384 . 1 1 39 39 TYR HD1 H 1 6.853 0.011 . 1 . . . . . . . . 6465 1 385 . 1 1 39 39 TYR HD2 H 1 6.853 0.011 . 1 . . . . . . . . 6465 1 386 . 1 1 39 39 TYR H H 1 8.9 0.003 . 1 . . . . . . . . 6465 1 387 . 1 1 39 39 TYR N N 15 117.383 0.061 . 1 . . . . . . . . 6465 1 388 . 1 1 40 40 ASP C C 13 175.588 0.3 . 1 . . . . . . . . 6465 1 389 . 1 1 40 40 ASP CA C 13 53.362 0.009 . 1 . . . . . . . . 6465 1 390 . 1 1 40 40 ASP CB C 13 42.126 0.009 . 1 . . . . . . . . 6465 1 391 . 1 1 40 40 ASP HA H 1 4.737 0.015 . 1 . . . . . . . . 6465 1 392 . 1 1 40 40 ASP HB2 H 1 2.59 0.034 . 2 . . . . . . . . 6465 1 393 . 1 1 40 40 ASP HB3 H 1 2.461 0.03 . 2 . . . . . . . . 6465 1 394 . 1 1 40 40 ASP H H 1 8.032 0.005 . 1 . . . . . . . . 6465 1 395 . 1 1 40 40 ASP N N 15 118.55 0.057 . 1 . . . . . . . . 6465 1 396 . 1 1 41 41 ILE C C 13 176.624 0.3 . 1 . . . . . . . . 6465 1 397 . 1 1 41 41 ILE CA C 13 60.343 0.038 . 1 . . . . . . . . 6465 1 398 . 1 1 41 41 ILE CB C 13 37.004 0.024 . 1 . . . . . . . . 6465 1 399 . 1 1 41 41 ILE CD1 C 13 12.398 0.3 . 1 . . . . . . . . 6465 1 400 . 1 1 41 41 ILE CG1 C 13 27.76 0.3 . 1 . . . . . . . . 6465 1 401 . 1 1 41 41 ILE CG2 C 13 18.351 0.3 . 1 . . . . . . . . 6465 1 402 . 1 1 41 41 ILE HA H 1 4.142 0.007 . 1 . . . . . . . . 6465 1 403 . 1 1 41 41 ILE HB H 1 2.028 0.006 . 1 . . . . . . . . 6465 1 404 . 1 1 41 41 ILE HD11 H 1 0.712 0.03 . 1 . . . . . . . . 6465 1 405 . 1 1 41 41 ILE HD12 H 1 0.712 0.03 . 1 . . . . . . . . 6465 1 406 . 1 1 41 41 ILE HD13 H 1 0.712 0.03 . 1 . . . . . . . . 6465 1 407 . 1 1 41 41 ILE HG12 H 1 1.418 0.009 . 1 . . . . . . . . 6465 1 408 . 1 1 41 41 ILE HG13 H 1 1.418 0.009 . 1 . . . . . . . . 6465 1 409 . 1 1 41 41 ILE HG21 H 1 0.609 0.026 . 1 . . . . . . . . 6465 1 410 . 1 1 41 41 ILE HG22 H 1 0.609 0.026 . 1 . . . . . . . . 6465 1 411 . 1 1 41 41 ILE HG23 H 1 0.609 0.026 . 1 . . . . . . . . 6465 1 412 . 1 1 41 41 ILE H H 1 8.743 0.005 . 1 . . . . . . . . 6465 1 413 . 1 1 41 41 ILE N N 15 121.903 0.056 . 1 . . . . . . . . 6465 1 414 . 1 1 42 42 THR C C 13 175.967 0.3 . 1 . . . . . . . . 6465 1 415 . 1 1 42 42 THR CA C 13 61.887 0.032 . 1 . . . . . . . . 6465 1 416 . 1 1 42 42 THR CB C 13 71.272 0.029 . 1 . . . . . . . . 6465 1 417 . 1 1 42 42 THR CG2 C 13 22.781 0.3 . 1 . . . . . . . . 6465 1 418 . 1 1 42 42 THR HA H 1 4.648 0.016 . 1 . . . . . . . . 6465 1 419 . 1 1 42 42 THR HB H 1 4.627 0.008 . 1 . . . . . . . . 6465 1 420 . 1 1 42 42 THR HG21 H 1 1.325 0.008 . 1 . . . . . . . . 6465 1 421 . 1 1 42 42 THR HG22 H 1 1.325 0.008 . 1 . . . . . . . . 6465 1 422 . 1 1 42 42 THR HG23 H 1 1.325 0.008 . 1 . . . . . . . . 6465 1 423 . 1 1 42 42 THR H H 1 8.188 0.004 . 1 . . . . . . . . 6465 1 424 . 1 1 42 42 THR N N 15 119.817 0.074 . 1 . . . . . . . . 6465 1 425 . 1 1 43 43 GLY C C 13 176.099 0.3 . 1 . . . . . . . . 6465 1 426 . 1 1 43 43 GLY CA C 13 48.158 0.009 . 1 . . . . . . . . 6465 1 427 . 1 1 43 43 GLY HA2 H 1 4.024 0.002 . 2 . . . . . . . . 6465 1 428 . 1 1 43 43 GLY HA3 H 1 3.915 0.016 . 2 . . . . . . . . 6465 1 429 . 1 1 43 43 GLY H H 1 8.673 0.003 . 1 . . . . . . . . 6465 1 430 . 1 1 43 43 GLY N N 15 105.836 0.111 . 1 . . . . . . . . 6465 1 431 . 1 1 44 44 GLU C C 13 176.959 0.3 . 1 . . . . . . . . 6465 1 432 . 1 1 44 44 GLU CA C 13 58.835 0.118 . 1 . . . . . . . . 6465 1 433 . 1 1 44 44 GLU CB C 13 29.507 0.046 . 1 . . . . . . . . 6465 1 434 . 1 1 44 44 GLU CG C 13 36.547 0.3 . 1 . . . . . . . . 6465 1 435 . 1 1 44 44 GLU HA H 1 4.134 0.008 . 1 . . . . . . . . 6465 1 436 . 1 1 44 44 GLU HB2 H 1 1.716 0.008 . 2 . . . . . . . . 6465 1 437 . 1 1 44 44 GLU HB3 H 1 1.64 0.009 . 2 . . . . . . . . 6465 1 438 . 1 1 44 44 GLU HG2 H 1 1.911 0.008 . 1 . . . . . . . . 6465 1 439 . 1 1 44 44 GLU HG3 H 1 1.911 0.008 . 1 . . . . . . . . 6465 1 440 . 1 1 44 44 GLU H H 1 9.308 0.002 . 1 . . . . . . . . 6465 1 441 . 1 1 44 44 GLU N N 15 121.886 0.165 . 1 . . . . . . . . 6465 1 442 . 1 1 45 45 TYR C C 13 175.354 0.3 . 1 . . . . . . . . 6465 1 443 . 1 1 45 45 TYR CA C 13 60.482 0.009 . 1 . . . . . . . . 6465 1 444 . 1 1 45 45 TYR CB C 13 39.786 0.008 . 1 . . . . . . . . 6465 1 445 . 1 1 45 45 TYR CD1 C 13 134.419 0.3 . 1 . . . . . . . . 6465 1 446 . 1 1 45 45 TYR CE1 C 13 119.701 0.3 . 1 . . . . . . . . 6465 1 447 . 1 1 45 45 TYR HA H 1 4.51 0.002 . 1 . . . . . . . . 6465 1 448 . 1 1 45 45 TYR HB2 H 1 3.171 0.003 . 2 . . . . . . . . 6465 1 449 . 1 1 45 45 TYR HB3 H 1 2.615 0.004 . 2 . . . . . . . . 6465 1 450 . 1 1 45 45 TYR HD1 H 1 7.241 0.03 . 1 . . . . . . . . 6465 1 451 . 1 1 45 45 TYR HD2 H 1 7.241 0.03 . 1 . . . . . . . . 6465 1 452 . 1 1 45 45 TYR HE1 H 1 7.012 0.03 . 1 . . . . . . . . 6465 1 453 . 1 1 45 45 TYR HE2 H 1 7.012 0.03 . 1 . . . . . . . . 6465 1 454 . 1 1 45 45 TYR H H 1 7.693 0.003 . 1 . . . . . . . . 6465 1 455 . 1 1 45 45 TYR N N 15 115.962 0.081 . 1 . . . . . . . . 6465 1 456 . 1 1 46 46 VAL C C 13 176.455 0.3 . 1 . . . . . . . . 6465 1 457 . 1 1 46 46 VAL CA C 13 67.829 0.095 . 1 . . . . . . . . 6465 1 458 . 1 1 46 46 VAL CB C 13 32.651 0.097 . 1 . . . . . . . . 6465 1 459 . 1 1 46 46 VAL CG1 C 13 23.161 0.3 . 1 . . . . . . . . 6465 1 460 . 1 1 46 46 VAL CG2 C 13 21.804 0.3 . 1 . . . . . . . . 6465 1 461 . 1 1 46 46 VAL HA H 1 3.345 0.007 . 1 . . . . . . . . 6465 1 462 . 1 1 46 46 VAL HB H 1 2.155 0.012 . 1 . . . . . . . . 6465 1 463 . 1 1 46 46 VAL HG11 H 1 1.06 0.01 . 2 . . . . . . . . 6465 1 464 . 1 1 46 46 VAL HG12 H 1 1.06 0.01 . 2 . . . . . . . . 6465 1 465 . 1 1 46 46 VAL HG13 H 1 1.06 0.01 . 2 . . . . . . . . 6465 1 466 . 1 1 46 46 VAL HG21 H 1 1.093 0.016 . 2 . . . . . . . . 6465 1 467 . 1 1 46 46 VAL HG22 H 1 1.093 0.016 . 2 . . . . . . . . 6465 1 468 . 1 1 46 46 VAL HG23 H 1 1.093 0.016 . 2 . . . . . . . . 6465 1 469 . 1 1 46 46 VAL H H 1 7.163 0.005 . 1 . . . . . . . . 6465 1 470 . 1 1 46 46 VAL N N 15 120.979 0.077 . 1 . . . . . . . . 6465 1 471 . 1 1 47 47 GLN C C 13 179.779 0.3 . 1 . . . . . . . . 6465 1 472 . 1 1 47 47 GLN CA C 13 60.462 0.037 . 1 . . . . . . . . 6465 1 473 . 1 1 47 47 GLN CB C 13 28.651 0.055 . 1 . . . . . . . . 6465 1 474 . 1 1 47 47 GLN CG C 13 35.181 0.3 . 1 . . . . . . . . 6465 1 475 . 1 1 47 47 GLN HA H 1 4.214 0.017 . 1 . . . . . . . . 6465 1 476 . 1 1 47 47 GLN HB2 H 1 2.554 0.018 . 2 . . . . . . . . 6465 1 477 . 1 1 47 47 GLN HB3 H 1 2.216 0.018 . 2 . . . . . . . . 6465 1 478 . 1 1 47 47 GLN HE21 H 1 7.612 0.013 . 2 . . . . . . . . 6465 1 479 . 1 1 47 47 GLN HE22 H 1 6.816 0.008 . 2 . . . . . . . . 6465 1 480 . 1 1 47 47 GLN HG2 H 1 2.542 0.03 . 1 . . . . . . . . 6465 1 481 . 1 1 47 47 GLN HG3 H 1 2.542 0.03 . 1 . . . . . . . . 6465 1 482 . 1 1 47 47 GLN H H 1 8.082 0.006 . 1 . . . . . . . . 6465 1 483 . 1 1 47 47 GLN N N 15 117.331 0.058 . 1 . . . . . . . . 6465 1 484 . 1 1 47 47 GLN NE2 N 15 112.469 0.051 . 1 . . . . . . . . 6465 1 485 . 1 1 48 48 ILE C C 13 178.207 0.3 . 1 . . . . . . . . 6465 1 486 . 1 1 48 48 ILE CA C 13 65.019 0.009 . 1 . . . . . . . . 6465 1 487 . 1 1 48 48 ILE CB C 13 39.9 0.009 . 1 . . . . . . . . 6465 1 488 . 1 1 48 48 ILE CD1 C 13 14.431 0.3 . 1 . . . . . . . . 6465 1 489 . 1 1 48 48 ILE CG1 C 13 29.948 0.3 . 1 . . . . . . . . 6465 1 490 . 1 1 48 48 ILE CG2 C 13 18.969 0.3 . 1 . . . . . . . . 6465 1 491 . 1 1 48 48 ILE HA H 1 3.84 0.008 . 1 . . . . . . . . 6465 1 492 . 1 1 48 48 ILE HB H 1 1.921 0.002 . 1 . . . . . . . . 6465 1 493 . 1 1 48 48 ILE HD11 H 1 1.029 0.005 . 1 . . . . . . . . 6465 1 494 . 1 1 48 48 ILE HD12 H 1 1.029 0.005 . 1 . . . . . . . . 6465 1 495 . 1 1 48 48 ILE HD13 H 1 1.029 0.005 . 1 . . . . . . . . 6465 1 496 . 1 1 48 48 ILE HG12 H 1 1.742 0.013 . 1 . . . . . . . . 6465 1 497 . 1 1 48 48 ILE HG13 H 1 1.742 0.013 . 1 . . . . . . . . 6465 1 498 . 1 1 48 48 ILE HG21 H 1 1.112 0.018 . 1 . . . . . . . . 6465 1 499 . 1 1 48 48 ILE HG22 H 1 1.112 0.018 . 1 . . . . . . . . 6465 1 500 . 1 1 48 48 ILE HG23 H 1 1.112 0.018 . 1 . . . . . . . . 6465 1 501 . 1 1 48 48 ILE H H 1 7.61 0.002 . 1 . . . . . . . . 6465 1 502 . 1 1 48 48 ILE N N 15 118.602 0.056 . 1 . . . . . . . . 6465 1 503 . 1 1 49 49 LEU C C 13 179.294 0.3 . 1 . . . . . . . . 6465 1 504 . 1 1 49 49 LEU CA C 13 59.048 0.151 . 1 . . . . . . . . 6465 1 505 . 1 1 49 49 LEU CB C 13 42.793 0.009 . 1 . . . . . . . . 6465 1 506 . 1 1 49 49 LEU CD1 C 13 24 0.3 . 1 . . . . . . . . 6465 1 507 . 1 1 49 49 LEU CD2 C 13 27.373 0.3 . 1 . . . . . . . . 6465 1 508 . 1 1 49 49 LEU CG C 13 25.68 0.046 . 1 . . . . . . . . 6465 1 509 . 1 1 49 49 LEU HA H 1 4.253 0.005 . 1 . . . . . . . . 6465 1 510 . 1 1 49 49 LEU HB2 H 1 1.74 0.022 . 2 . . . . . . . . 6465 1 511 . 1 1 49 49 LEU HB3 H 1 1.261 0.03 . 2 . . . . . . . . 6465 1 512 . 1 1 49 49 LEU HD11 H 1 0.531 0.032 . 2 . . . . . . . . 6465 1 513 . 1 1 49 49 LEU HD12 H 1 0.531 0.032 . 2 . . . . . . . . 6465 1 514 . 1 1 49 49 LEU HD13 H 1 0.531 0.032 . 2 . . . . . . . . 6465 1 515 . 1 1 49 49 LEU HD21 H 1 0.665 0.003 . 2 . . . . . . . . 6465 1 516 . 1 1 49 49 LEU HD22 H 1 0.665 0.003 . 2 . . . . . . . . 6465 1 517 . 1 1 49 49 LEU HD23 H 1 0.665 0.003 . 2 . . . . . . . . 6465 1 518 . 1 1 49 49 LEU HG H 1 1.245 0.006 . 1 . . . . . . . . 6465 1 519 . 1 1 49 49 LEU H H 1 8.332 0.002 . 1 . . . . . . . . 6465 1 520 . 1 1 49 49 LEU N N 15 121.289 0.082 . 1 . . . . . . . . 6465 1 521 . 1 1 50 50 ASP C C 13 179.779 0.3 . 1 . . . . . . . . 6465 1 522 . 1 1 50 50 ASP CA C 13 58.602 0.063 . 1 . . . . . . . . 6465 1 523 . 1 1 50 50 ASP CB C 13 40.289 0.022 . 1 . . . . . . . . 6465 1 524 . 1 1 50 50 ASP HA H 1 4.589 0.006 . 1 . . . . . . . . 6465 1 525 . 1 1 50 50 ASP HB2 H 1 3 0.008 . 2 . . . . . . . . 6465 1 526 . 1 1 50 50 ASP HB3 H 1 2.703 0.01 . 2 . . . . . . . . 6465 1 527 . 1 1 50 50 ASP H H 1 9.079 0.002 . 1 . . . . . . . . 6465 1 528 . 1 1 50 50 ASP N N 15 121.418 0.055 . 1 . . . . . . . . 6465 1 529 . 1 1 51 51 ALA C C 13 179.125 0.3 . 1 . . . . . . . . 6465 1 530 . 1 1 51 51 ALA CA C 13 56.605 0.047 . 1 . . . . . . . . 6465 1 531 . 1 1 51 51 ALA CB C 13 20.438 0.056 . 1 . . . . . . . . 6465 1 532 . 1 1 51 51 ALA HA H 1 4.248 0.03 . 1 . . . . . . . . 6465 1 533 . 1 1 51 51 ALA HB1 H 1 1.771 0.017 . 1 . . . . . . . . 6465 1 534 . 1 1 51 51 ALA HB2 H 1 1.771 0.017 . 1 . . . . . . . . 6465 1 535 . 1 1 51 51 ALA HB3 H 1 1.771 0.017 . 1 . . . . . . . . 6465 1 536 . 1 1 51 51 ALA H H 1 7.752 0.002 . 1 . . . . . . . . 6465 1 537 . 1 1 51 51 ALA N N 15 126.513 0.073 . 1 . . . . . . . . 6465 1 538 . 1 1 52 52 HIS C C 13 178.114 0.3 . 1 . . . . . . . . 6465 1 539 . 1 1 52 52 HIS CA C 13 62.382 0.009 . 1 . . . . . . . . 6465 1 540 . 1 1 52 52 HIS CB C 13 31.881 0.009 . 1 . . . . . . . . 6465 1 541 . 1 1 52 52 HIS CD2 C 13 119.023 0.3 . 1 . . . . . . . . 6465 1 542 . 1 1 52 52 HIS CE1 C 13 138.727 0.3 . 1 . . . . . . . . 6465 1 543 . 1 1 52 52 HIS HA H 1 4.125 0.002 . 1 . . . . . . . . 6465 1 544 . 1 1 52 52 HIS HB2 H 1 3.322 0.003 . 2 . . . . . . . . 6465 1 545 . 1 1 52 52 HIS HB3 H 1 2.97 0.003 . 2 . . . . . . . . 6465 1 546 . 1 1 52 52 HIS HD2 H 1 7.405 0.03 . 1 . . . . . . . . 6465 1 547 . 1 1 52 52 HIS HE1 H 1 8.039 0.03 . 1 . . . . . . . . 6465 1 548 . 1 1 52 52 HIS H H 1 8.195 0.003 . 1 . . . . . . . . 6465 1 549 . 1 1 52 52 HIS N N 15 117.702 0.054 . 1 . . . . . . . . 6465 1 550 . 1 1 53 53 ALA C C 13 178.06 0.3 . 1 . . . . . . . . 6465 1 551 . 1 1 53 53 ALA CA C 13 56.214 0.009 . 1 . . . . . . . . 6465 1 552 . 1 1 53 53 ALA CB C 13 18.873 0.009 . 1 . . . . . . . . 6465 1 553 . 1 1 53 53 ALA HA H 1 3.905 0.012 . 1 . . . . . . . . 6465 1 554 . 1 1 53 53 ALA HB1 H 1 1.565 0.018 . 1 . . . . . . . . 6465 1 555 . 1 1 53 53 ALA HB2 H 1 1.565 0.018 . 1 . . . . . . . . 6465 1 556 . 1 1 53 53 ALA HB3 H 1 1.565 0.018 . 1 . . . . . . . . 6465 1 557 . 1 1 53 53 ALA H H 1 8.91 0.003 . 1 . . . . . . . . 6465 1 558 . 1 1 53 53 ALA N N 15 120.205 0.053 . 1 . . . . . . . . 6465 1 559 . 1 1 54 54 ALA C C 13 180.32 0.3 . 1 . . . . . . . . 6465 1 560 . 1 1 54 54 ALA CA C 13 55.899 0.01 . 1 . . . . . . . . 6465 1 561 . 1 1 54 54 ALA CB C 13 18.941 0.037 . 1 . . . . . . . . 6465 1 562 . 1 1 54 54 ALA HA H 1 4.187 0.012 . 1 . . . . . . . . 6465 1 563 . 1 1 54 54 ALA HB1 H 1 1.816 0.018 . 1 . . . . . . . . 6465 1 564 . 1 1 54 54 ALA HB2 H 1 1.816 0.018 . 1 . . . . . . . . 6465 1 565 . 1 1 54 54 ALA HB3 H 1 1.816 0.018 . 1 . . . . . . . . 6465 1 566 . 1 1 54 54 ALA H H 1 7.947 0.003 . 1 . . . . . . . . 6465 1 567 . 1 1 54 54 ALA N N 15 120.097 0.053 . 1 . . . . . . . . 6465 1 568 . 1 1 55 55 TYR C C 13 177.996 0.3 . 1 . . . . . . . . 6465 1 569 . 1 1 55 55 TYR CA C 13 60.648 0.009 . 1 . . . . . . . . 6465 1 570 . 1 1 55 55 TYR CB C 13 38.523 0.009 . 1 . . . . . . . . 6465 1 571 . 1 1 55 55 TYR CD1 C 13 133.19 0.3 . 1 . . . . . . . . 6465 1 572 . 1 1 55 55 TYR CE1 C 13 118.534 0.3 . 1 . . . . . . . . 6465 1 573 . 1 1 55 55 TYR HA H 1 2.85 0.034 . 1 . . . . . . . . 6465 1 574 . 1 1 55 55 TYR HB2 H 1 2.776 0.03 . 2 . . . . . . . . 6465 1 575 . 1 1 55 55 TYR HB3 H 1 2.242 0.002 . 2 . . . . . . . . 6465 1 576 . 1 1 55 55 TYR HD1 H 1 6.605 0.002 . 1 . . . . . . . . 6465 1 577 . 1 1 55 55 TYR HD2 H 1 6.605 0.002 . 1 . . . . . . . . 6465 1 578 . 1 1 55 55 TYR HE1 H 1 6.489 0.03 . 1 . . . . . . . . 6465 1 579 . 1 1 55 55 TYR HE2 H 1 6.489 0.03 . 1 . . . . . . . . 6465 1 580 . 1 1 55 55 TYR H H 1 8.023 0.003 . 1 . . . . . . . . 6465 1 581 . 1 1 55 55 TYR N N 15 121.419 0.091 . 1 . . . . . . . . 6465 1 582 . 1 1 56 56 LEU C C 13 179.433 0.3 . 1 . . . . . . . . 6465 1 583 . 1 1 56 56 LEU CA C 13 59.154 0.137 . 1 . . . . . . . . 6465 1 584 . 1 1 56 56 LEU CB C 13 43.834 0.011 . 1 . . . . . . . . 6465 1 585 . 1 1 56 56 LEU CD1 C 13 24.97 0.3 . 1 . . . . . . . . 6465 1 586 . 1 1 56 56 LEU CD2 C 13 27.899 0.3 . 1 . . . . . . . . 6465 1 587 . 1 1 56 56 LEU HA H 1 3.345 0.002 . 1 . . . . . . . . 6465 1 588 . 1 1 56 56 LEU HB2 H 1 1.997 0.001 . 1 . . . . . . . . 6465 1 589 . 1 1 56 56 LEU HB3 H 1 1.997 0.001 . 1 . . . . . . . . 6465 1 590 . 1 1 56 56 LEU HD11 H 1 0.92 0.027 . 2 . . . . . . . . 6465 1 591 . 1 1 56 56 LEU HD12 H 1 0.92 0.027 . 2 . . . . . . . . 6465 1 592 . 1 1 56 56 LEU HD13 H 1 0.92 0.027 . 2 . . . . . . . . 6465 1 593 . 1 1 56 56 LEU HD21 H 1 0.951 0.03 . 2 . . . . . . . . 6465 1 594 . 1 1 56 56 LEU HD22 H 1 0.951 0.03 . 2 . . . . . . . . 6465 1 595 . 1 1 56 56 LEU HD23 H 1 0.951 0.03 . 2 . . . . . . . . 6465 1 596 . 1 1 56 56 LEU HG H 1 1.115 0.011 . 1 . . . . . . . . 6465 1 597 . 1 1 56 56 LEU H H 1 8.879 0.002 . 1 . . . . . . . . 6465 1 598 . 1 1 56 56 LEU N N 15 122.193 0.054 . 1 . . . . . . . . 6465 1 599 . 1 1 57 57 ASN C C 13 177.122 0.3 . 1 . . . . . . . . 6465 1 600 . 1 1 57 57 ASN CA C 13 55.705 0.092 . 1 . . . . . . . . 6465 1 601 . 1 1 57 57 ASN CB C 13 38.663 0.005 . 1 . . . . . . . . 6465 1 602 . 1 1 57 57 ASN HA H 1 4.482 0.002 . 1 . . . . . . . . 6465 1 603 . 1 1 57 57 ASN HB2 H 1 2.784 0.017 . 2 . . . . . . . . 6465 1 604 . 1 1 57 57 ASN HB3 H 1 2.732 0.03 . 2 . . . . . . . . 6465 1 605 . 1 1 57 57 ASN HD21 H 1 7.14 0.001 . 2 . . . . . . . . 6465 1 606 . 1 1 57 57 ASN HD22 H 1 5.901 0.002 . 2 . . . . . . . . 6465 1 607 . 1 1 57 57 ASN H H 1 8.676 0.004 . 1 . . . . . . . . 6465 1 608 . 1 1 57 57 ASN N N 15 116.471 0.04 . 1 . . . . . . . . 6465 1 609 . 1 1 57 57 ASN ND2 N 15 107.599 0.04 . 1 . . . . . . . . 6465 1 610 . 1 1 58 58 ALA C C 13 177.426 0.3 . 1 . . . . . . . . 6465 1 611 . 1 1 58 58 ALA CA C 13 53.477 0.131 . 1 . . . . . . . . 6465 1 612 . 1 1 58 58 ALA CB C 13 21.405 0.042 . 1 . . . . . . . . 6465 1 613 . 1 1 58 58 ALA HA H 1 4.448 0.004 . 1 . . . . . . . . 6465 1 614 . 1 1 58 58 ALA HB1 H 1 1.671 0.015 . 1 . . . . . . . . 6465 1 615 . 1 1 58 58 ALA HB2 H 1 1.671 0.015 . 1 . . . . . . . . 6465 1 616 . 1 1 58 58 ALA HB3 H 1 1.671 0.015 . 1 . . . . . . . . 6465 1 617 . 1 1 58 58 ALA H H 1 7.517 0.005 . 1 . . . . . . . . 6465 1 618 . 1 1 58 58 ALA N N 15 121.298 0.081 . 1 . . . . . . . . 6465 1 619 . 1 1 59 59 THR CA C 13 60.478 0.3 . 1 . . . . . . . . 6465 1 620 . 1 1 59 59 THR CB C 13 69.087 0.3 . 1 . . . . . . . . 6465 1 621 . 1 1 59 59 THR CG2 C 13 22.454 0.071 . 1 . . . . . . . . 6465 1 622 . 1 1 59 59 THR HA H 1 4.541 0.03 . 1 . . . . . . . . 6465 1 623 . 1 1 59 59 THR HB H 1 3.548 0.004 . 1 . . . . . . . . 6465 1 624 . 1 1 59 59 THR HG21 H 1 1.131 0.005 . 1 . . . . . . . . 6465 1 625 . 1 1 59 59 THR HG22 H 1 1.131 0.005 . 1 . . . . . . . . 6465 1 626 . 1 1 59 59 THR HG23 H 1 1.131 0.005 . 1 . . . . . . . . 6465 1 627 . 1 1 59 59 THR H H 1 6.967 0.003 . 1 . . . . . . . . 6465 1 628 . 1 1 59 59 THR N N 15 116.106 0.067 . 1 . . . . . . . . 6465 1 629 . 1 1 60 60 PRO C C 13 177.996 0.3 . 1 . . . . . . . . 6465 1 630 . 1 1 60 60 PRO CA C 13 66.528 0.3 . 1 . . . . . . . . 6465 1 631 . 1 1 60 60 PRO CB C 13 33.048 0.3 . 1 . . . . . . . . 6465 1 632 . 1 1 60 60 PRO CD C 13 52.397 0.3 . 1 . . . . . . . . 6465 1 633 . 1 1 60 60 PRO CG C 13 27.784 0.3 . 1 . . . . . . . . 6465 1 634 . 1 1 60 60 PRO HA H 1 4.238 0.03 . 1 . . . . . . . . 6465 1 635 . 1 1 60 60 PRO HB2 H 1 2.396 0.001 . 2 . . . . . . . . 6465 1 636 . 1 1 60 60 PRO HB3 H 1 1.965 0.008 . 2 . . . . . . . . 6465 1 637 . 1 1 60 60 PRO HD2 H 1 3.915 0.012 . 1 . . . . . . . . 6465 1 638 . 1 1 60 60 PRO HD3 H 1 3.915 0.012 . 1 . . . . . . . . 6465 1 639 . 1 1 60 60 PRO HG2 H 1 2.103 0.03 . 2 . . . . . . . . 6465 1 640 . 1 1 60 60 PRO HG3 H 1 2.029 0.03 . 2 . . . . . . . . 6465 1 641 . 1 1 61 61 ALA C C 13 177.582 0.3 . 1 . . . . . . . . 6465 1 642 . 1 1 61 61 ALA CA C 13 53.082 0.062 . 1 . . . . . . . . 6465 1 643 . 1 1 61 61 ALA CB C 13 19.572 0.004 . 1 . . . . . . . . 6465 1 644 . 1 1 61 61 ALA HA H 1 4.328 0.003 . 1 . . . . . . . . 6465 1 645 . 1 1 61 61 ALA HB1 H 1 1.41 0.003 . 1 . . . . . . . . 6465 1 646 . 1 1 61 61 ALA HB2 H 1 1.41 0.003 . 1 . . . . . . . . 6465 1 647 . 1 1 61 61 ALA HB3 H 1 1.41 0.003 . 1 . . . . . . . . 6465 1 648 . 1 1 61 61 ALA H H 1 8.366 0.002 . 1 . . . . . . . . 6465 1 649 . 1 1 61 61 ALA N N 15 116.903 0.049 . 1 . . . . . . . . 6465 1 650 . 1 1 62 62 ALA C C 13 176.48 0.3 . 1 . . . . . . . . 6465 1 651 . 1 1 62 62 ALA CA C 13 53.624 0.126 . 1 . . . . . . . . 6465 1 652 . 1 1 62 62 ALA CB C 13 20.973 0.007 . 1 . . . . . . . . 6465 1 653 . 1 1 62 62 ALA HA H 1 4.408 0.003 . 1 . . . . . . . . 6465 1 654 . 1 1 62 62 ALA HB1 H 1 1.285 0.003 . 1 . . . . . . . . 6465 1 655 . 1 1 62 62 ALA HB2 H 1 1.285 0.003 . 1 . . . . . . . . 6465 1 656 . 1 1 62 62 ALA HB3 H 1 1.285 0.003 . 1 . . . . . . . . 6465 1 657 . 1 1 62 62 ALA H H 1 7.442 0.005 . 1 . . . . . . . . 6465 1 658 . 1 1 62 62 ALA N N 15 121.006 0.095 . 1 . . . . . . . . 6465 1 659 . 1 1 63 63 LYS C C 13 173.693 0.3 . 1 . . . . . . . . 6465 1 660 . 1 1 63 63 LYS CA C 13 56.204 0.009 . 1 . . . . . . . . 6465 1 661 . 1 1 63 63 LYS CB C 13 36.477 0.009 . 1 . . . . . . . . 6465 1 662 . 1 1 63 63 LYS CD C 13 30.187 0.3 . 1 . . . . . . . . 6465 1 663 . 1 1 63 63 LYS CE C 13 43.021 0.3 . 1 . . . . . . . . 6465 1 664 . 1 1 63 63 LYS CG C 13 24.968 0.3 . 1 . . . . . . . . 6465 1 665 . 1 1 63 63 LYS HA H 1 4.762 0.004 . 1 . . . . . . . . 6465 1 666 . 1 1 63 63 LYS HB2 H 1 1.799 0.014 . 2 . . . . . . . . 6465 1 667 . 1 1 63 63 LYS HB3 H 1 1.709 0.012 . 2 . . . . . . . . 6465 1 668 . 1 1 63 63 LYS HE2 H 1 2.959 0.03 . 1 . . . . . . . . 6465 1 669 . 1 1 63 63 LYS HE3 H 1 2.959 0.03 . 1 . . . . . . . . 6465 1 670 . 1 1 63 63 LYS HG2 H 1 1.335 0.005 . 1 . . . . . . . . 6465 1 671 . 1 1 63 63 LYS HG3 H 1 1.335 0.005 . 1 . . . . . . . . 6465 1 672 . 1 1 63 63 LYS H H 1 8.064 0.004 . 1 . . . . . . . . 6465 1 673 . 1 1 63 63 LYS N N 15 119.193 0.102 . 1 . . . . . . . . 6465 1 674 . 1 1 64 64 VAL C C 13 171.943 0.3 . 1 . . . . . . . . 6465 1 675 . 1 1 64 64 VAL CA C 13 59.937 0.009 . 1 . . . . . . . . 6465 1 676 . 1 1 64 64 VAL CB C 13 37.046 0.009 . 1 . . . . . . . . 6465 1 677 . 1 1 64 64 VAL CG1 C 13 23.129 0.3 . 1 . . . . . . . . 6465 1 678 . 1 1 64 64 VAL CG2 C 13 21.149 0.3 . 1 . . . . . . . . 6465 1 679 . 1 1 64 64 VAL HA H 1 4.381 0.003 . 1 . . . . . . . . 6465 1 680 . 1 1 64 64 VAL HB H 1 1.417 0.003 . 1 . . . . . . . . 6465 1 681 . 1 1 64 64 VAL HG11 H 1 0.083 0.017 . 2 . . . . . . . . 6465 1 682 . 1 1 64 64 VAL HG12 H 1 0.083 0.017 . 2 . . . . . . . . 6465 1 683 . 1 1 64 64 VAL HG13 H 1 0.083 0.017 . 2 . . . . . . . . 6465 1 684 . 1 1 64 64 VAL HG21 H 1 0.647 0.031 . 2 . . . . . . . . 6465 1 685 . 1 1 64 64 VAL HG22 H 1 0.647 0.031 . 2 . . . . . . . . 6465 1 686 . 1 1 64 64 VAL HG23 H 1 0.647 0.031 . 2 . . . . . . . . 6465 1 687 . 1 1 64 64 VAL H H 1 8.652 0.006 . 1 . . . . . . . . 6465 1 688 . 1 1 64 64 VAL N N 15 120.152 0.07 . 1 . . . . . . . . 6465 1 689 . 1 1 65 65 LEU C C 13 174.177 0.3 . 1 . . . . . . . . 6465 1 690 . 1 1 65 65 LEU CA C 13 53.079 0.009 . 1 . . . . . . . . 6465 1 691 . 1 1 65 65 LEU CB C 13 44.877 0.009 . 1 . . . . . . . . 6465 1 692 . 1 1 65 65 LEU CD1 C 13 26.587 0.3 . 1 . . . . . . . . 6465 1 693 . 1 1 65 65 LEU CD2 C 13 23.317 0.3 . 1 . . . . . . . . 6465 1 694 . 1 1 65 65 LEU HA H 1 4.431 0.016 . 1 . . . . . . . . 6465 1 695 . 1 1 65 65 LEU HB2 H 1 1.916 0.02 . 2 . . . . . . . . 6465 1 696 . 1 1 65 65 LEU HB3 H 1 1.239 0.03 . 2 . . . . . . . . 6465 1 697 . 1 1 65 65 LEU HD11 H 1 0.843 0.003 . 2 . . . . . . . . 6465 1 698 . 1 1 65 65 LEU HD12 H 1 0.843 0.003 . 2 . . . . . . . . 6465 1 699 . 1 1 65 65 LEU HD13 H 1 0.843 0.003 . 2 . . . . . . . . 6465 1 700 . 1 1 65 65 LEU HD21 H 1 0.591 0.013 . 2 . . . . . . . . 6465 1 701 . 1 1 65 65 LEU HD22 H 1 0.591 0.013 . 2 . . . . . . . . 6465 1 702 . 1 1 65 65 LEU HD23 H 1 0.591 0.013 . 2 . . . . . . . . 6465 1 703 . 1 1 65 65 LEU HG H 1 1.159 0.008 . 1 . . . . . . . . 6465 1 704 . 1 1 65 65 LEU H H 1 8.216 0.003 . 1 . . . . . . . . 6465 1 705 . 1 1 65 65 LEU N N 15 131.593 0.109 . 1 . . . . . . . . 6465 1 706 . 1 1 66 66 VAL C C 13 174.913 0.3 . 1 . . . . . . . . 6465 1 707 . 1 1 66 66 VAL CA C 13 62.3 0.009 . 1 . . . . . . . . 6465 1 708 . 1 1 66 66 VAL CB C 13 32.026 0.009 . 1 . . . . . . . . 6465 1 709 . 1 1 66 66 VAL CG1 C 13 20.665 0.3 . 1 . . . . . . . . 6465 1 710 . 1 1 66 66 VAL CG2 C 13 23.736 0.3 . 1 . . . . . . . . 6465 1 711 . 1 1 66 66 VAL HA H 1 4.665 0.03 . 1 . . . . . . . . 6465 1 712 . 1 1 66 66 VAL HB H 1 2.173 0.005 . 1 . . . . . . . . 6465 1 713 . 1 1 66 66 VAL HG11 H 1 0.81 0.03 . 2 . . . . . . . . 6465 1 714 . 1 1 66 66 VAL HG12 H 1 0.81 0.03 . 2 . . . . . . . . 6465 1 715 . 1 1 66 66 VAL HG13 H 1 0.81 0.03 . 2 . . . . . . . . 6465 1 716 . 1 1 66 66 VAL HG21 H 1 0.862 0.019 . 2 . . . . . . . . 6465 1 717 . 1 1 66 66 VAL HG22 H 1 0.862 0.019 . 2 . . . . . . . . 6465 1 718 . 1 1 66 66 VAL HG23 H 1 0.862 0.019 . 2 . . . . . . . . 6465 1 719 . 1 1 66 66 VAL H H 1 8.85 0.004 . 1 . . . . . . . . 6465 1 720 . 1 1 66 66 VAL N N 15 127.038 0.049 . 1 . . . . . . . . 6465 1 721 . 1 1 67 67 GLU C C 13 177.285 0.3 . 1 . . . . . . . . 6465 1 722 . 1 1 67 67 GLU CA C 13 54.34 0.03 . 1 . . . . . . . . 6465 1 723 . 1 1 67 67 GLU CB C 13 32.1 0.3 . 1 . . . . . . . . 6465 1 724 . 1 1 67 67 GLU CG C 13 36.961 0.3 . 1 . . . . . . . . 6465 1 725 . 1 1 67 67 GLU HA H 1 4.626 0.013 . 1 . . . . . . . . 6465 1 726 . 1 1 67 67 GLU HB2 H 1 2.318 0.005 . 2 . . . . . . . . 6465 1 727 . 1 1 67 67 GLU HB3 H 1 1.722 0.007 . 2 . . . . . . . . 6465 1 728 . 1 1 67 67 GLU H H 1 9.549 0.002 . 1 . . . . . . . . 6465 1 729 . 1 1 67 67 GLU N N 15 127.457 0.055 . 1 . . . . . . . . 6465 1 730 . 1 1 68 68 GLY C C 13 172.444 0.3 . 1 . . . . . . . . 6465 1 731 . 1 1 68 68 GLY CA C 13 45.439 0.034 . 1 . . . . . . . . 6465 1 732 . 1 1 68 68 GLY HA2 H 1 4.322 0.017 . 2 . . . . . . . . 6465 1 733 . 1 1 68 68 GLY HA3 H 1 4.154 0.025 . 2 . . . . . . . . 6465 1 734 . 1 1 68 68 GLY H H 1 9.373 0.006 . 1 . . . . . . . . 6465 1 735 . 1 1 68 68 GLY N N 15 111.322 0.097 . 1 . . . . . . . . 6465 1 736 . 1 1 69 69 ASN C C 13 174.746 0.3 . 1 . . . . . . . . 6465 1 737 . 1 1 69 69 ASN CA C 13 53.435 0.064 . 1 . . . . . . . . 6465 1 738 . 1 1 69 69 ASN CB C 13 46.843 0.002 . 1 . . . . . . . . 6465 1 739 . 1 1 69 69 ASN HA H 1 5.695 0.007 . 1 . . . . . . . . 6465 1 740 . 1 1 69 69 ASN HB2 H 1 3.157 0.017 . 1 . . . . . . . . 6465 1 741 . 1 1 69 69 ASN HB3 H 1 3.157 0.017 . 1 . . . . . . . . 6465 1 742 . 1 1 69 69 ASN HD21 H 1 7.541 0.006 . 2 . . . . . . . . 6465 1 743 . 1 1 69 69 ASN HD22 H 1 5.874 0.013 . 2 . . . . . . . . 6465 1 744 . 1 1 69 69 ASN H H 1 8.207 0.004 . 1 . . . . . . . . 6465 1 745 . 1 1 69 69 ASN N N 15 119.383 0.073 . 1 . . . . . . . . 6465 1 746 . 1 1 69 69 ASN ND2 N 15 112.745 0.038 . 1 . . . . . . . . 6465 1 747 . 1 1 70 70 THR C C 13 174.209 0.3 . 1 . . . . . . . . 6465 1 748 . 1 1 70 70 THR CA C 13 60.936 0.109 . 1 . . . . . . . . 6465 1 749 . 1 1 70 70 THR CB C 13 71.082 0.043 . 1 . . . . . . . . 6465 1 750 . 1 1 70 70 THR CG2 C 13 21.5 0.3 . 1 . . . . . . . . 6465 1 751 . 1 1 70 70 THR HA H 1 4.254 0.03 . 1 . . . . . . . . 6465 1 752 . 1 1 70 70 THR HB H 1 4.938 0.008 . 1 . . . . . . . . 6465 1 753 . 1 1 70 70 THR HG21 H 1 0.933 0.014 . 1 . . . . . . . . 6465 1 754 . 1 1 70 70 THR HG22 H 1 0.933 0.014 . 1 . . . . . . . . 6465 1 755 . 1 1 70 70 THR HG23 H 1 0.933 0.014 . 1 . . . . . . . . 6465 1 756 . 1 1 70 70 THR H H 1 8.032 0.002 . 1 . . . . . . . . 6465 1 757 . 1 1 70 70 THR N N 15 111.214 0.074 . 1 . . . . . . . . 6465 1 758 . 1 1 71 71 ASP C C 13 179.455 0.3 . 1 . . . . . . . . 6465 1 759 . 1 1 71 71 ASP CA C 13 54.108 0.012 . 1 . . . . . . . . 6465 1 760 . 1 1 71 71 ASP CB C 13 42.886 0.045 . 1 . . . . . . . . 6465 1 761 . 1 1 71 71 ASP HA H 1 4.968 0.003 . 1 . . . . . . . . 6465 1 762 . 1 1 71 71 ASP HB2 H 1 3.027 0.016 . 1 . . . . . . . . 6465 1 763 . 1 1 71 71 ASP HB3 H 1 3.027 0.016 . 1 . . . . . . . . 6465 1 764 . 1 1 71 71 ASP H H 1 8.552 0.004 . 1 . . . . . . . . 6465 1 765 . 1 1 71 71 ASP N N 15 118.534 0.086 . 1 . . . . . . . . 6465 1 766 . 1 1 72 72 GLU C C 13 177.83 0.3 . 1 . . . . . . . . 6465 1 767 . 1 1 72 72 GLU CA C 13 57.46 0.165 . 1 . . . . . . . . 6465 1 768 . 1 1 72 72 GLU CB C 13 29.783 0.033 . 1 . . . . . . . . 6465 1 769 . 1 1 72 72 GLU CG C 13 34.431 0.3 . 1 . . . . . . . . 6465 1 770 . 1 1 72 72 GLU HA H 1 4.112 0.004 . 1 . . . . . . . . 6465 1 771 . 1 1 72 72 GLU HB2 H 1 2.462 0.006 . 2 . . . . . . . . 6465 1 772 . 1 1 72 72 GLU HB3 H 1 2.087 0.004 . 2 . . . . . . . . 6465 1 773 . 1 1 72 72 GLU H H 1 8.04 0.004 . 1 . . . . . . . . 6465 1 774 . 1 1 72 72 GLU N N 15 115.865 0.074 . 1 . . . . . . . . 6465 1 775 . 1 1 73 73 ARG C C 13 178.333 0.3 . 1 . . . . . . . . 6465 1 776 . 1 1 73 73 ARG CA C 13 59.643 0.096 . 1 . . . . . . . . 6465 1 777 . 1 1 73 73 ARG CB C 13 29.573 0.086 . 1 . . . . . . . . 6465 1 778 . 1 1 73 73 ARG HA H 1 4.216 0.014 . 1 . . . . . . . . 6465 1 779 . 1 1 73 73 ARG HB2 H 1 2.039 0.003 . 2 . . . . . . . . 6465 1 780 . 1 1 73 73 ARG HB3 H 1 1.909 0.003 . 2 . . . . . . . . 6465 1 781 . 1 1 73 73 ARG H H 1 8.235 0.006 . 1 . . . . . . . . 6465 1 782 . 1 1 73 73 ARG N N 15 123.049 0.052 . 1 . . . . . . . . 6465 1 783 . 1 1 74 74 GLY C C 13 173.116 0.3 . 1 . . . . . . . . 6465 1 784 . 1 1 74 74 GLY CA C 13 44.7 0.012 . 1 . . . . . . . . 6465 1 785 . 1 1 74 74 GLY HA2 H 1 4.457 0.002 . 2 . . . . . . . . 6465 1 786 . 1 1 74 74 GLY HA3 H 1 3.812 0.003 . 2 . . . . . . . . 6465 1 787 . 1 1 74 74 GLY H H 1 8.726 0.003 . 1 . . . . . . . . 6465 1 788 . 1 1 74 74 GLY N N 15 114.554 0.058 . 1 . . . . . . . . 6465 1 789 . 1 1 75 75 THR CA C 13 60.545 0.3 . 1 . . . . . . . . 6465 1 790 . 1 1 75 75 THR CB C 13 69.286 0.3 . 1 . . . . . . . . 6465 1 791 . 1 1 75 75 THR HB H 1 4.784 0.03 . 1 . . . . . . . . 6465 1 792 . 1 1 75 75 THR H H 1 8.073 0.003 . 1 . . . . . . . . 6465 1 793 . 1 1 75 75 THR N N 15 110.37 0.083 . 1 . . . . . . . . 6465 1 794 . 1 1 76 76 PRO C C 13 180.499 0.3 . 1 . . . . . . . . 6465 1 795 . 1 1 76 76 PRO CA C 13 66.388 0.3 . 1 . . . . . . . . 6465 1 796 . 1 1 76 76 PRO CB C 13 32.537 0.3 . 1 . . . . . . . . 6465 1 797 . 1 1 76 76 PRO CD C 13 51.437 0.3 . 1 . . . . . . . . 6465 1 798 . 1 1 76 76 PRO CG C 13 28.703 0.3 . 1 . . . . . . . . 6465 1 799 . 1 1 76 76 PRO HA H 1 4.521 0.03 . 1 . . . . . . . . 6465 1 800 . 1 1 76 76 PRO HB2 H 1 2.415 0.008 . 2 . . . . . . . . 6465 1 801 . 1 1 76 76 PRO HB3 H 1 1.935 0.03 . 2 . . . . . . . . 6465 1 802 . 1 1 76 76 PRO HD2 H 1 3.986 0.01 . 2 . . . . . . . . 6465 1 803 . 1 1 76 76 PRO HD3 H 1 3.947 0.03 . 2 . . . . . . . . 6465 1 804 . 1 1 76 76 PRO HG2 H 1 2.147 0.03 . 1 . . . . . . . . 6465 1 805 . 1 1 76 76 PRO HG3 H 1 2.147 0.03 . 1 . . . . . . . . 6465 1 806 . 1 1 77 77 GLU C C 13 179.476 0.3 . 1 . . . . . . . . 6465 1 807 . 1 1 77 77 GLU CA C 13 61.023 0.2 . 1 . . . . . . . . 6465 1 808 . 1 1 77 77 GLU CB C 13 29.471 0.035 . 1 . . . . . . . . 6465 1 809 . 1 1 77 77 GLU CG C 13 37.567 0.3 . 1 . . . . . . . . 6465 1 810 . 1 1 77 77 GLU HA H 1 3.973 0.011 . 1 . . . . . . . . 6465 1 811 . 1 1 77 77 GLU HB2 H 1 2.073 0.03 . 2 . . . . . . . . 6465 1 812 . 1 1 77 77 GLU HB3 H 1 2.025 0.009 . 2 . . . . . . . . 6465 1 813 . 1 1 77 77 GLU HG2 H 1 2.303 0.023 . 1 . . . . . . . . 6465 1 814 . 1 1 77 77 GLU HG3 H 1 2.303 0.023 . 1 . . . . . . . . 6465 1 815 . 1 1 77 77 GLU H H 1 9.072 0.003 . 1 . . . . . . . . 6465 1 816 . 1 1 77 77 GLU N N 15 117.582 0.063 . 1 . . . . . . . . 6465 1 817 . 1 1 78 78 TYR CA C 13 62.758 0.138 . 1 . . . . . . . . 6465 1 818 . 1 1 78 78 TYR CB C 13 39.893 0.012 . 1 . . . . . . . . 6465 1 819 . 1 1 78 78 TYR CD1 C 13 133.649 0.3 . 1 . . . . . . . . 6465 1 820 . 1 1 78 78 TYR CE1 C 13 118.643 0.3 . 1 . . . . . . . . 6465 1 821 . 1 1 78 78 TYR HA H 1 3.882 0.001 . 1 . . . . . . . . 6465 1 822 . 1 1 78 78 TYR HB2 H 1 3.079 0.03 . 1 . . . . . . . . 6465 1 823 . 1 1 78 78 TYR HB3 H 1 3.079 0.03 . 1 . . . . . . . . 6465 1 824 . 1 1 78 78 TYR HD1 H 1 6.864 0.017 . 1 . . . . . . . . 6465 1 825 . 1 1 78 78 TYR HD2 H 1 6.864 0.017 . 1 . . . . . . . . 6465 1 826 . 1 1 78 78 TYR HE1 H 1 6.633 0.03 . 1 . . . . . . . . 6465 1 827 . 1 1 78 78 TYR HE2 H 1 6.633 0.03 . 1 . . . . . . . . 6465 1 828 . 1 1 78 78 TYR H H 1 8.209 0.008 . 1 . . . . . . . . 6465 1 829 . 1 1 78 78 TYR N N 15 125.384 0.103 . 1 . . . . . . . . 6465 1 830 . 1 1 79 79 ASN C C 13 179.421 0.3 . 1 . . . . . . . . 6465 1 831 . 1 1 79 79 ASN CA C 13 56.272 0.03 . 1 . . . . . . . . 6465 1 832 . 1 1 79 79 ASN CB C 13 39.082 0.059 . 1 . . . . . . . . 6465 1 833 . 1 1 79 79 ASN HA H 1 4.808 0.006 . 1 . . . . . . . . 6465 1 834 . 1 1 79 79 ASN HB2 H 1 3.098 0.014 . 2 . . . . . . . . 6465 1 835 . 1 1 79 79 ASN HB3 H 1 2.653 0.005 . 2 . . . . . . . . 6465 1 836 . 1 1 79 79 ASN HD21 H 1 7.58 0.009 . 2 . . . . . . . . 6465 1 837 . 1 1 79 79 ASN HD22 H 1 6.7 0.013 . 2 . . . . . . . . 6465 1 838 . 1 1 79 79 ASN H H 1 8.445 0.008 . 1 . . . . . . . . 6465 1 839 . 1 1 79 79 ASN N N 15 118.124 0.059 . 1 . . . . . . . . 6465 1 840 . 1 1 79 79 ASN ND2 N 15 115.864 0.075 . 1 . . . . . . . . 6465 1 841 . 1 1 80 80 ILE C C 13 179.456 0.3 . 1 . . . . . . . . 6465 1 842 . 1 1 80 80 ILE CA C 13 64.648 0.192 . 1 . . . . . . . . 6465 1 843 . 1 1 80 80 ILE CB C 13 37.431 0.018 . 1 . . . . . . . . 6465 1 844 . 1 1 80 80 ILE CD1 C 13 11.381 0.3 . 1 . . . . . . . . 6465 1 845 . 1 1 80 80 ILE CG1 C 13 28.604 0.3 . 1 . . . . . . . . 6465 1 846 . 1 1 80 80 ILE CG2 C 13 17.406 0.3 . 1 . . . . . . . . 6465 1 847 . 1 1 80 80 ILE HA H 1 3.522 0.003 . 1 . . . . . . . . 6465 1 848 . 1 1 80 80 ILE HB H 1 2.008 0.011 . 1 . . . . . . . . 6465 1 849 . 1 1 80 80 ILE HD11 H 1 0.771 0.03 . 1 . . . . . . . . 6465 1 850 . 1 1 80 80 ILE HD12 H 1 0.771 0.03 . 1 . . . . . . . . 6465 1 851 . 1 1 80 80 ILE HD13 H 1 0.771 0.03 . 1 . . . . . . . . 6465 1 852 . 1 1 80 80 ILE HG12 H 1 1.633 0.01 . 2 . . . . . . . . 6465 1 853 . 1 1 80 80 ILE HG13 H 1 1.376 0.004 . 2 . . . . . . . . 6465 1 854 . 1 1 80 80 ILE HG21 H 1 0.868 0.011 . 1 . . . . . . . . 6465 1 855 . 1 1 80 80 ILE HG22 H 1 0.868 0.011 . 1 . . . . . . . . 6465 1 856 . 1 1 80 80 ILE HG23 H 1 0.868 0.011 . 1 . . . . . . . . 6465 1 857 . 1 1 80 80 ILE H H 1 8.69 0.002 . 1 . . . . . . . . 6465 1 858 . 1 1 80 80 ILE N N 15 125.883 0.073 . 1 . . . . . . . . 6465 1 859 . 1 1 81 81 ALA C C 13 179.426 0.3 . 1 . . . . . . . . 6465 1 860 . 1 1 81 81 ALA CA C 13 55.418 0.102 . 1 . . . . . . . . 6465 1 861 . 1 1 81 81 ALA CB C 13 17.985 0.089 . 1 . . . . . . . . 6465 1 862 . 1 1 81 81 ALA HA H 1 4.179 0.01 . 1 . . . . . . . . 6465 1 863 . 1 1 81 81 ALA HB1 H 1 1.284 0.007 . 1 . . . . . . . . 6465 1 864 . 1 1 81 81 ALA HB2 H 1 1.284 0.007 . 1 . . . . . . . . 6465 1 865 . 1 1 81 81 ALA HB3 H 1 1.284 0.007 . 1 . . . . . . . . 6465 1 866 . 1 1 81 81 ALA H H 1 6.91 0.005 . 1 . . . . . . . . 6465 1 867 . 1 1 81 81 ALA N N 15 124.285 0.058 . 1 . . . . . . . . 6465 1 868 . 1 1 82 82 LEU C C 13 178.854 0.3 . 1 . . . . . . . . 6465 1 869 . 1 1 82 82 LEU CA C 13 58.487 0.081 . 1 . . . . . . . . 6465 1 870 . 1 1 82 82 LEU CB C 13 41.708 0.15 . 1 . . . . . . . . 6465 1 871 . 1 1 82 82 LEU CD2 C 13 22.248 0.3 . 1 . . . . . . . . 6465 1 872 . 1 1 82 82 LEU CG C 13 28.192 0.3 . 1 . . . . . . . . 6465 1 873 . 1 1 82 82 LEU HA H 1 3.633 0.003 . 1 . . . . . . . . 6465 1 874 . 1 1 82 82 LEU HB2 H 1 1.731 0.004 . 1 . . . . . . . . 6465 1 875 . 1 1 82 82 LEU HB3 H 1 1.731 0.004 . 1 . . . . . . . . 6465 1 876 . 1 1 82 82 LEU HD21 H 1 0.748 0.03 . 2 . . . . . . . . 6465 1 877 . 1 1 82 82 LEU HD22 H 1 0.748 0.03 . 2 . . . . . . . . 6465 1 878 . 1 1 82 82 LEU HD23 H 1 0.748 0.03 . 2 . . . . . . . . 6465 1 879 . 1 1 82 82 LEU HG H 1 1.161 0.018 . 1 . . . . . . . . 6465 1 880 . 1 1 82 82 LEU H H 1 8.295 0.004 . 1 . . . . . . . . 6465 1 881 . 1 1 82 82 LEU N N 15 121.991 0.169 . 1 . . . . . . . . 6465 1 882 . 1 1 83 83 GLY C C 13 175.456 0.3 . 1 . . . . . . . . 6465 1 883 . 1 1 83 83 GLY CA C 13 47.275 0.009 . 1 . . . . . . . . 6465 1 884 . 1 1 83 83 GLY HA2 H 1 3.721 0.003 . 2 . . . . . . . . 6465 1 885 . 1 1 83 83 GLY HA3 H 1 3.195 0.015 . 2 . . . . . . . . 6465 1 886 . 1 1 83 83 GLY H H 1 8.86 0.003 . 1 . . . . . . . . 6465 1 887 . 1 1 83 83 GLY N N 15 107.559 0.077 . 1 . . . . . . . . 6465 1 888 . 1 1 84 84 GLN C C 13 177.019 0.3 . 1 . . . . . . . . 6465 1 889 . 1 1 84 84 GLN CA C 13 59.036 0.151 . 1 . . . . . . . . 6465 1 890 . 1 1 84 84 GLN CB C 13 28.584 0.054 . 1 . . . . . . . . 6465 1 891 . 1 1 84 84 GLN CG C 13 33.499 0.3 . 1 . . . . . . . . 6465 1 892 . 1 1 84 84 GLN HA H 1 3.688 0.003 . 1 . . . . . . . . 6465 1 893 . 1 1 84 84 GLN HB2 H 1 2.249 0.03 . 2 . . . . . . . . 6465 1 894 . 1 1 84 84 GLN HB3 H 1 2.176 0.03 . 2 . . . . . . . . 6465 1 895 . 1 1 84 84 GLN HE21 H 1 7.652 0.002 . 2 . . . . . . . . 6465 1 896 . 1 1 84 84 GLN HE22 H 1 6.479 0.002 . 2 . . . . . . . . 6465 1 897 . 1 1 84 84 GLN HG2 H 1 2.25 0.016 . 1 . . . . . . . . 6465 1 898 . 1 1 84 84 GLN HG3 H 1 2.25 0.016 . 1 . . . . . . . . 6465 1 899 . 1 1 84 84 GLN H H 1 7.635 0.003 . 1 . . . . . . . . 6465 1 900 . 1 1 84 84 GLN N N 15 122.584 0.133 . 1 . . . . . . . . 6465 1 901 . 1 1 84 84 GLN NE2 N 15 114.486 0.03 . 1 . . . . . . . . 6465 1 902 . 1 1 85 85 ARG C C 13 180.317 0.3 . 1 . . . . . . . . 6465 1 903 . 1 1 85 85 ARG CA C 13 60.831 0.117 . 1 . . . . . . . . 6465 1 904 . 1 1 85 85 ARG CB C 13 30.732 0.036 . 1 . . . . . . . . 6465 1 905 . 1 1 85 85 ARG CD C 13 44.245 0.3 . 1 . . . . . . . . 6465 1 906 . 1 1 85 85 ARG CG C 13 28.31 0.3 . 1 . . . . . . . . 6465 1 907 . 1 1 85 85 ARG HA H 1 3.903 0.013 . 1 . . . . . . . . 6465 1 908 . 1 1 85 85 ARG HB2 H 1 1.507 0.011 . 2 . . . . . . . . 6465 1 909 . 1 1 85 85 ARG HB3 H 1 0.762 0.026 . 2 . . . . . . . . 6465 1 910 . 1 1 85 85 ARG HG2 H 1 1.675 0.015 . 1 . . . . . . . . 6465 1 911 . 1 1 85 85 ARG HG3 H 1 1.675 0.015 . 1 . . . . . . . . 6465 1 912 . 1 1 85 85 ARG H H 1 8.096 0.003 . 1 . . . . . . . . 6465 1 913 . 1 1 85 85 ARG N N 15 119.757 0.09 . 1 . . . . . . . . 6465 1 914 . 1 1 86 86 ARG C C 13 176.655 0.3 . 1 . . . . . . . . 6465 1 915 . 1 1 86 86 ARG CA C 13 60.524 0.015 . 1 . . . . . . . . 6465 1 916 . 1 1 86 86 ARG CB C 13 30.491 0.09 . 1 . . . . . . . . 6465 1 917 . 1 1 86 86 ARG HA H 1 3.554 0.017 . 1 . . . . . . . . 6465 1 918 . 1 1 86 86 ARG HB2 H 1 1.693 0.007 . 1 . . . . . . . . 6465 1 919 . 1 1 86 86 ARG HB3 H 1 1.693 0.007 . 1 . . . . . . . . 6465 1 920 . 1 1 86 86 ARG HD2 H 1 2.447 0.03 . 1 . . . . . . . . 6465 1 921 . 1 1 86 86 ARG HD3 H 1 2.447 0.03 . 1 . . . . . . . . 6465 1 922 . 1 1 86 86 ARG HG2 H 1 1.232 0.03 . 1 . . . . . . . . 6465 1 923 . 1 1 86 86 ARG HG3 H 1 1.232 0.03 . 1 . . . . . . . . 6465 1 924 . 1 1 86 86 ARG H H 1 7.866 0.003 . 1 . . . . . . . . 6465 1 925 . 1 1 86 86 ARG N N 15 118.898 0.109 . 1 . . . . . . . . 6465 1 926 . 1 1 87 87 ALA C C 13 179.798 0.3 . 1 . . . . . . . . 6465 1 927 . 1 1 87 87 ALA CA C 13 55.587 0.131 . 1 . . . . . . . . 6465 1 928 . 1 1 87 87 ALA CB C 13 18.589 0.122 . 1 . . . . . . . . 6465 1 929 . 1 1 87 87 ALA HA H 1 3.914 0.011 . 1 . . . . . . . . 6465 1 930 . 1 1 87 87 ALA HB1 H 1 1.235 0.013 . 1 . . . . . . . . 6465 1 931 . 1 1 87 87 ALA HB2 H 1 1.235 0.013 . 1 . . . . . . . . 6465 1 932 . 1 1 87 87 ALA HB3 H 1 1.235 0.013 . 1 . . . . . . . . 6465 1 933 . 1 1 87 87 ALA H H 1 7.872 0.002 . 1 . . . . . . . . 6465 1 934 . 1 1 87 87 ALA N N 15 121.655 0.099 . 1 . . . . . . . . 6465 1 935 . 1 1 88 88 ASP C C 13 179.804 0.3 . 1 . . . . . . . . 6465 1 936 . 1 1 88 88 ASP CA C 13 58.032 0.01 . 1 . . . . . . . . 6465 1 937 . 1 1 88 88 ASP CB C 13 40.592 0.024 . 1 . . . . . . . . 6465 1 938 . 1 1 88 88 ASP HA H 1 4.46 0.006 . 1 . . . . . . . . 6465 1 939 . 1 1 88 88 ASP HB2 H 1 2.727 0.017 . 2 . . . . . . . . 6465 1 940 . 1 1 88 88 ASP HB3 H 1 2.591 0.004 . 2 . . . . . . . . 6465 1 941 . 1 1 88 88 ASP H H 1 9.179 0.002 . 1 . . . . . . . . 6465 1 942 . 1 1 88 88 ASP N N 15 118.141 0.067 . 1 . . . . . . . . 6465 1 943 . 1 1 89 89 ALA C C 13 181.216 0.3 . 1 . . . . . . . . 6465 1 944 . 1 1 89 89 ALA CA C 13 56.013 0.001 . 1 . . . . . . . . 6465 1 945 . 1 1 89 89 ALA CB C 13 19.667 0.049 . 1 . . . . . . . . 6465 1 946 . 1 1 89 89 ALA HA H 1 4.355 0.009 . 1 . . . . . . . . 6465 1 947 . 1 1 89 89 ALA HB1 H 1 1.908 0.01 . 1 . . . . . . . . 6465 1 948 . 1 1 89 89 ALA HB2 H 1 1.908 0.01 . 1 . . . . . . . . 6465 1 949 . 1 1 89 89 ALA HB3 H 1 1.908 0.01 . 1 . . . . . . . . 6465 1 950 . 1 1 89 89 ALA H H 1 8.227 0.002 . 1 . . . . . . . . 6465 1 951 . 1 1 89 89 ALA N N 15 126.787 0.126 . 1 . . . . . . . . 6465 1 952 . 1 1 90 90 VAL C C 13 177.21 0.3 . 1 . . . . . . . . 6465 1 953 . 1 1 90 90 VAL CA C 13 67.238 0.009 . 1 . . . . . . . . 6465 1 954 . 1 1 90 90 VAL CB C 13 32.297 0.009 . 1 . . . . . . . . 6465 1 955 . 1 1 90 90 VAL CG1 C 13 23.075 0.3 . 1 . . . . . . . . 6465 1 956 . 1 1 90 90 VAL CG2 C 13 23.602 0.3 . 1 . . . . . . . . 6465 1 957 . 1 1 90 90 VAL HA H 1 3.626 0.009 . 1 . . . . . . . . 6465 1 958 . 1 1 90 90 VAL HB H 1 2.285 0.009 . 1 . . . . . . . . 6465 1 959 . 1 1 90 90 VAL HG11 H 1 0.877 0.015 . 2 . . . . . . . . 6465 1 960 . 1 1 90 90 VAL HG12 H 1 0.877 0.015 . 2 . . . . . . . . 6465 1 961 . 1 1 90 90 VAL HG13 H 1 0.877 0.015 . 2 . . . . . . . . 6465 1 962 . 1 1 90 90 VAL HG21 H 1 1.017 0.011 . 2 . . . . . . . . 6465 1 963 . 1 1 90 90 VAL HG22 H 1 1.017 0.011 . 2 . . . . . . . . 6465 1 964 . 1 1 90 90 VAL HG23 H 1 1.017 0.011 . 2 . . . . . . . . 6465 1 965 . 1 1 90 90 VAL H H 1 7.393 0.008 . 1 . . . . . . . . 6465 1 966 . 1 1 90 90 VAL N N 15 119.827 0.079 . 1 . . . . . . . . 6465 1 967 . 1 1 91 91 LYS C C 13 177.52 0.3 . 1 . . . . . . . . 6465 1 968 . 1 1 91 91 LYS CA C 13 61.18 0.188 . 1 . . . . . . . . 6465 1 969 . 1 1 91 91 LYS CB C 13 33.087 0.062 . 1 . . . . . . . . 6465 1 970 . 1 1 91 91 LYS CD C 13 30.533 0.3 . 1 . . . . . . . . 6465 1 971 . 1 1 91 91 LYS CG C 13 25.671 0.3 . 1 . . . . . . . . 6465 1 972 . 1 1 91 91 LYS HA H 1 3.766 0.003 . 1 . . . . . . . . 6465 1 973 . 1 1 91 91 LYS HB2 H 1 1.951 0.002 . 1 . . . . . . . . 6465 1 974 . 1 1 91 91 LYS HB3 H 1 1.951 0.002 . 1 . . . . . . . . 6465 1 975 . 1 1 91 91 LYS HD2 H 1 1.622 0.034 . 2 . . . . . . . . 6465 1 976 . 1 1 91 91 LYS HD3 H 1 1.58 0.004 . 2 . . . . . . . . 6465 1 977 . 1 1 91 91 LYS HE2 H 1 2.941 0.032 . 1 . . . . . . . . 6465 1 978 . 1 1 91 91 LYS HE3 H 1 2.941 0.032 . 1 . . . . . . . . 6465 1 979 . 1 1 91 91 LYS HG2 H 1 1.393 0.016 . 1 . . . . . . . . 6465 1 980 . 1 1 91 91 LYS HG3 H 1 1.393 0.016 . 1 . . . . . . . . 6465 1 981 . 1 1 91 91 LYS H H 1 8.625 0.005 . 1 . . . . . . . . 6465 1 982 . 1 1 91 91 LYS N N 15 120.958 0.075 . 1 . . . . . . . . 6465 1 983 . 1 1 92 92 GLY C C 13 176.801 0.3 . 1 . . . . . . . . 6465 1 984 . 1 1 92 92 GLY CA C 13 47.355 0.004 . 1 . . . . . . . . 6465 1 985 . 1 1 92 92 GLY HA2 H 1 3.991 0.03 . 2 . . . . . . . . 6465 1 986 . 1 1 92 92 GLY HA3 H 1 3.932 0.03 . 2 . . . . . . . . 6465 1 987 . 1 1 92 92 GLY H H 1 8.921 0.005 . 1 . . . . . . . . 6465 1 988 . 1 1 92 92 GLY N N 15 105.443 0.065 . 1 . . . . . . . . 6465 1 989 . 1 1 93 93 TYR C C 13 179 0.3 . 1 . . . . . . . . 6465 1 990 . 1 1 93 93 TYR CA C 13 62.506 0.09 . 1 . . . . . . . . 6465 1 991 . 1 1 93 93 TYR CB C 13 39.465 0.021 . 1 . . . . . . . . 6465 1 992 . 1 1 93 93 TYR CD1 C 13 133.71 0.3 . 1 . . . . . . . . 6465 1 993 . 1 1 93 93 TYR CE1 C 13 118.658 0.3 . 1 . . . . . . . . 6465 1 994 . 1 1 93 93 TYR HA H 1 4.042 0.022 . 1 . . . . . . . . 6465 1 995 . 1 1 93 93 TYR HB2 H 1 3.282 0.015 . 2 . . . . . . . . 6465 1 996 . 1 1 93 93 TYR HB3 H 1 3.098 0.031 . 2 . . . . . . . . 6465 1 997 . 1 1 93 93 TYR HD1 H 1 6.902 0.011 . 1 . . . . . . . . 6465 1 998 . 1 1 93 93 TYR HD2 H 1 6.902 0.011 . 1 . . . . . . . . 6465 1 999 . 1 1 93 93 TYR HE1 H 1 6.872 0.015 . 1 . . . . . . . . 6465 1 1000 . 1 1 93 93 TYR HE2 H 1 6.872 0.015 . 1 . . . . . . . . 6465 1 1001 . 1 1 93 93 TYR H H 1 8.001 0.006 . 1 . . . . . . . . 6465 1 1002 . 1 1 93 93 TYR N N 15 125.066 0.047 . 1 . . . . . . . . 6465 1 1003 . 1 1 94 94 LEU C C 13 179.589 0.3 . 1 . . . . . . . . 6465 1 1004 . 1 1 94 94 LEU CA C 13 58.837 0.1 . 1 . . . . . . . . 6465 1 1005 . 1 1 94 94 LEU CB C 13 42.229 0.003 . 1 . . . . . . . . 6465 1 1006 . 1 1 94 94 LEU CD1 C 13 24.502 0.3 . 1 . . . . . . . . 6465 1 1007 . 1 1 94 94 LEU CD2 C 13 24.94 0.3 . 1 . . . . . . . . 6465 1 1008 . 1 1 94 94 LEU CG C 13 27.067 0.3 . 1 . . . . . . . . 6465 1 1009 . 1 1 94 94 LEU HA H 1 3.943 0.03 . 1 . . . . . . . . 6465 1 1010 . 1 1 94 94 LEU HB2 H 1 2.123 0.012 . 1 . . . . . . . . 6465 1 1011 . 1 1 94 94 LEU HB3 H 1 2.123 0.012 . 1 . . . . . . . . 6465 1 1012 . 1 1 94 94 LEU HD11 H 1 0.683 0.003 . 2 . . . . . . . . 6465 1 1013 . 1 1 94 94 LEU HD12 H 1 0.683 0.003 . 2 . . . . . . . . 6465 1 1014 . 1 1 94 94 LEU HD13 H 1 0.683 0.003 . 2 . . . . . . . . 6465 1 1015 . 1 1 94 94 LEU HD21 H 1 1.007 0.016 . 2 . . . . . . . . 6465 1 1016 . 1 1 94 94 LEU HD22 H 1 1.007 0.016 . 2 . . . . . . . . 6465 1 1017 . 1 1 94 94 LEU HD23 H 1 1.007 0.016 . 2 . . . . . . . . 6465 1 1018 . 1 1 94 94 LEU HG H 1 0.698 0.03 . 1 . . . . . . . . 6465 1 1019 . 1 1 94 94 LEU H H 1 8.228 0.004 . 1 . . . . . . . . 6465 1 1020 . 1 1 94 94 LEU N N 15 119.361 0.063 . 1 . . . . . . . . 6465 1 1021 . 1 1 95 95 ALA C C 13 182.47 0.3 . 1 . . . . . . . . 6465 1 1022 . 1 1 95 95 ALA CA C 13 55.512 0.129 . 1 . . . . . . . . 6465 1 1023 . 1 1 95 95 ALA CB C 13 18.544 0.148 . 1 . . . . . . . . 6465 1 1024 . 1 1 95 95 ALA HA H 1 4.444 0.002 . 1 . . . . . . . . 6465 1 1025 . 1 1 95 95 ALA HB1 H 1 1.442 0.012 . 1 . . . . . . . . 6465 1 1026 . 1 1 95 95 ALA HB2 H 1 1.442 0.012 . 1 . . . . . . . . 6465 1 1027 . 1 1 95 95 ALA HB3 H 1 1.442 0.012 . 1 . . . . . . . . 6465 1 1028 . 1 1 95 95 ALA H H 1 9.06 0.005 . 1 . . . . . . . . 6465 1 1029 . 1 1 95 95 ALA N N 15 123.731 0.107 . 1 . . . . . . . . 6465 1 1030 . 1 1 96 96 GLY C C 13 175.398 0.3 . 1 . . . . . . . . 6465 1 1031 . 1 1 96 96 GLY CA C 13 47.038 0.01 . 1 . . . . . . . . 6465 1 1032 . 1 1 96 96 GLY HA2 H 1 3.922 0.006 . 1 . . . . . . . . 6465 1 1033 . 1 1 96 96 GLY HA3 H 1 3.922 0.006 . 1 . . . . . . . . 6465 1 1034 . 1 1 96 96 GLY H H 1 8.09 0.007 . 1 . . . . . . . . 6465 1 1035 . 1 1 96 96 GLY N N 15 108.528 0.074 . 1 . . . . . . . . 6465 1 1036 . 1 1 97 97 LYS C C 13 176.706 0.3 . 1 . . . . . . . . 6465 1 1037 . 1 1 97 97 LYS CA C 13 54.161 0.034 . 1 . . . . . . . . 6465 1 1038 . 1 1 97 97 LYS CB C 13 31.582 0.037 . 1 . . . . . . . . 6465 1 1039 . 1 1 97 97 LYS CD C 13 27.684 0.3 . 1 . . . . . . . . 6465 1 1040 . 1 1 97 97 LYS CE C 13 42.678 0.3 . 1 . . . . . . . . 6465 1 1041 . 1 1 97 97 LYS CG C 13 24.41 0.3 . 1 . . . . . . . . 6465 1 1042 . 1 1 97 97 LYS HA H 1 4.451 0.03 . 1 . . . . . . . . 6465 1 1043 . 1 1 97 97 LYS HB2 H 1 2.082 0.005 . 2 . . . . . . . . 6465 1 1044 . 1 1 97 97 LYS HB3 H 1 1.977 0.005 . 2 . . . . . . . . 6465 1 1045 . 1 1 97 97 LYS HD2 H 1 1.474 0.001 . 1 . . . . . . . . 6465 1 1046 . 1 1 97 97 LYS HD3 H 1 1.474 0.001 . 1 . . . . . . . . 6465 1 1047 . 1 1 97 97 LYS HE2 H 1 3.076 0.03 . 2 . . . . . . . . 6465 1 1048 . 1 1 97 97 LYS HE3 H 1 2.805 0.03 . 2 . . . . . . . . 6465 1 1049 . 1 1 97 97 LYS HG2 H 1 1.382 0.003 . 1 . . . . . . . . 6465 1 1050 . 1 1 97 97 LYS HG3 H 1 1.382 0.003 . 1 . . . . . . . . 6465 1 1051 . 1 1 97 97 LYS H H 1 7.302 0.003 . 1 . . . . . . . . 6465 1 1052 . 1 1 97 97 LYS N N 15 119.262 0.081 . 1 . . . . . . . . 6465 1 1053 . 1 1 98 98 GLY C C 13 174.111 0.3 . 1 . . . . . . . . 6465 1 1054 . 1 1 98 98 GLY CA C 13 45.941 0.053 . 1 . . . . . . . . 6465 1 1055 . 1 1 98 98 GLY HA2 H 1 4.244 0.003 . 2 . . . . . . . . 6465 1 1056 . 1 1 98 98 GLY HA3 H 1 3.678 0.002 . 2 . . . . . . . . 6465 1 1057 . 1 1 98 98 GLY H H 1 7.86 0.002 . 1 . . . . . . . . 6465 1 1058 . 1 1 98 98 GLY N N 15 107.844 0.08 . 1 . . . . . . . . 6465 1 1059 . 1 1 99 99 VAL C C 13 176.102 0.3 . 1 . . . . . . . . 6465 1 1060 . 1 1 99 99 VAL CA C 13 63.625 0.009 . 1 . . . . . . . . 6465 1 1061 . 1 1 99 99 VAL CB C 13 32.262 0.009 . 1 . . . . . . . . 6465 1 1062 . 1 1 99 99 VAL CG1 C 13 23.895 0.3 . 1 . . . . . . . . 6465 1 1063 . 1 1 99 99 VAL CG2 C 13 23.575 0.3 . 1 . . . . . . . . 6465 1 1064 . 1 1 99 99 VAL HA H 1 4.115 0.006 . 1 . . . . . . . . 6465 1 1065 . 1 1 99 99 VAL HB H 1 1.51 0.002 . 1 . . . . . . . . 6465 1 1066 . 1 1 99 99 VAL HG11 H 1 0.939 0.014 . 2 . . . . . . . . 6465 1 1067 . 1 1 99 99 VAL HG12 H 1 0.939 0.014 . 2 . . . . . . . . 6465 1 1068 . 1 1 99 99 VAL HG13 H 1 0.939 0.014 . 2 . . . . . . . . 6465 1 1069 . 1 1 99 99 VAL HG21 H 1 0.903 0.03 . 2 . . . . . . . . 6465 1 1070 . 1 1 99 99 VAL HG22 H 1 0.903 0.03 . 2 . . . . . . . . 6465 1 1071 . 1 1 99 99 VAL HG23 H 1 0.903 0.03 . 2 . . . . . . . . 6465 1 1072 . 1 1 99 99 VAL H H 1 7.513 0.006 . 1 . . . . . . . . 6465 1 1073 . 1 1 99 99 VAL N N 15 121.595 0.133 . 1 . . . . . . . . 6465 1 1074 . 1 1 100 100 ASP C C 13 176.915 0.3 . 1 . . . . . . . . 6465 1 1075 . 1 1 100 100 ASP CA C 13 55.869 0.009 . 1 . . . . . . . . 6465 1 1076 . 1 1 100 100 ASP CB C 13 43.68 0.009 . 1 . . . . . . . . 6465 1 1077 . 1 1 100 100 ASP HA H 1 4.313 0.02 . 1 . . . . . . . . 6465 1 1078 . 1 1 100 100 ASP HB2 H 1 2.72 0.002 . 2 . . . . . . . . 6465 1 1079 . 1 1 100 100 ASP HB3 H 1 2.587 0.003 . 2 . . . . . . . . 6465 1 1080 . 1 1 100 100 ASP H H 1 8.305 0.003 . 1 . . . . . . . . 6465 1 1081 . 1 1 100 100 ASP N N 15 128.663 0.07 . 1 . . . . . . . . 6465 1 1082 . 1 1 101 101 ALA C C 13 180.092 0.3 . 1 . . . . . . . . 6465 1 1083 . 1 1 101 101 ALA CA C 13 56.04 0.008 . 1 . . . . . . . . 6465 1 1084 . 1 1 101 101 ALA CB C 13 19.087 0.022 . 1 . . . . . . . . 6465 1 1085 . 1 1 101 101 ALA HA H 1 3.883 0.005 . 1 . . . . . . . . 6465 1 1086 . 1 1 101 101 ALA HB1 H 1 1.462 0.013 . 1 . . . . . . . . 6465 1 1087 . 1 1 101 101 ALA HB2 H 1 1.462 0.013 . 1 . . . . . . . . 6465 1 1088 . 1 1 101 101 ALA HB3 H 1 1.462 0.013 . 1 . . . . . . . . 6465 1 1089 . 1 1 101 101 ALA H H 1 8.62 0.003 . 1 . . . . . . . . 6465 1 1090 . 1 1 101 101 ALA N N 15 128.331 0.115 . 1 . . . . . . . . 6465 1 1091 . 1 1 102 102 GLY C C 13 175.567 0.3 . 1 . . . . . . . . 6465 1 1092 . 1 1 102 102 GLY CA C 13 46.786 0.066 . 1 . . . . . . . . 6465 1 1093 . 1 1 102 102 GLY HA2 H 1 4.031 0.004 . 2 . . . . . . . . 6465 1 1094 . 1 1 102 102 GLY HA3 H 1 3.788 0.002 . 2 . . . . . . . . 6465 1 1095 . 1 1 102 102 GLY H H 1 8.915 0.008 . 1 . . . . . . . . 6465 1 1096 . 1 1 102 102 GLY N N 15 105.46 0.073 . 1 . . . . . . . . 6465 1 1097 . 1 1 103 103 LYS C C 13 174.142 0.3 . 1 . . . . . . . . 6465 1 1098 . 1 1 103 103 LYS CA C 13 57.307 0.178 . 1 . . . . . . . . 6465 1 1099 . 1 1 103 103 LYS CB C 13 34.412 0.034 . 1 . . . . . . . . 6465 1 1100 . 1 1 103 103 LYS CD C 13 31.635 0.3 . 1 . . . . . . . . 6465 1 1101 . 1 1 103 103 LYS CE C 13 42.821 0.3 . 1 . . . . . . . . 6465 1 1102 . 1 1 103 103 LYS CG C 13 25.872 0.3 . 1 . . . . . . . . 6465 1 1103 . 1 1 103 103 LYS HA H 1 4.345 0.004 . 1 . . . . . . . . 6465 1 1104 . 1 1 103 103 LYS HB2 H 1 1.712 0.026 . 2 . . . . . . . . 6465 1 1105 . 1 1 103 103 LYS HB3 H 1 1.415 0.03 . 2 . . . . . . . . 6465 1 1106 . 1 1 103 103 LYS HD2 H 1 2.018 0.159 . 1 . . . . . . . . 6465 1 1107 . 1 1 103 103 LYS HD3 H 1 2.018 0.159 . 1 . . . . . . . . 6465 1 1108 . 1 1 103 103 LYS HE2 H 1 3.208 0.03 . 1 . . . . . . . . 6465 1 1109 . 1 1 103 103 LYS HE3 H 1 3.208 0.03 . 1 . . . . . . . . 6465 1 1110 . 1 1 103 103 LYS HG2 H 1 1.684 0.006 . 2 . . . . . . . . 6465 1 1111 . 1 1 103 103 LYS HG3 H 1 1.459 0.02 . 2 . . . . . . . . 6465 1 1112 . 1 1 103 103 LYS H H 1 7.982 0.003 . 1 . . . . . . . . 6465 1 1113 . 1 1 103 103 LYS N N 15 119.25 0.087 . 1 . . . . . . . . 6465 1 1114 . 1 1 104 104 LEU C C 13 175.415 0.3 . 1 . . . . . . . . 6465 1 1115 . 1 1 104 104 LEU CA C 13 54.011 0.057 . 1 . . . . . . . . 6465 1 1116 . 1 1 104 104 LEU CB C 13 46.294 0.029 . 1 . . . . . . . . 6465 1 1117 . 1 1 104 104 LEU CD1 C 13 27.354 0.3 . 1 . . . . . . . . 6465 1 1118 . 1 1 104 104 LEU CD2 C 13 26.157 0.3 . 1 . . . . . . . . 6465 1 1119 . 1 1 104 104 LEU HA H 1 4.871 0.03 . 1 . . . . . . . . 6465 1 1120 . 1 1 104 104 LEU HB2 H 1 1.953 0.008 . 2 . . . . . . . . 6465 1 1121 . 1 1 104 104 LEU HB3 H 1 0.972 0.004 . 2 . . . . . . . . 6465 1 1122 . 1 1 104 104 LEU HD11 H 1 0.823 0.01 . 2 . . . . . . . . 6465 1 1123 . 1 1 104 104 LEU HD12 H 1 0.823 0.01 . 2 . . . . . . . . 6465 1 1124 . 1 1 104 104 LEU HD13 H 1 0.823 0.01 . 2 . . . . . . . . 6465 1 1125 . 1 1 104 104 LEU HD21 H 1 0.734 0.004 . 2 . . . . . . . . 6465 1 1126 . 1 1 104 104 LEU HD22 H 1 0.734 0.004 . 2 . . . . . . . . 6465 1 1127 . 1 1 104 104 LEU HD23 H 1 0.734 0.004 . 2 . . . . . . . . 6465 1 1128 . 1 1 104 104 LEU HG H 1 1.601 0.029 . 1 . . . . . . . . 6465 1 1129 . 1 1 104 104 LEU H H 1 7.254 0.003 . 1 . . . . . . . . 6465 1 1130 . 1 1 104 104 LEU N N 15 117.38 0.074 . 1 . . . . . . . . 6465 1 1131 . 1 1 105 105 GLY C C 13 173.198 0.3 . 1 . . . . . . . . 6465 1 1132 . 1 1 105 105 GLY CA C 13 44.909 0.02 . 1 . . . . . . . . 6465 1 1133 . 1 1 105 105 GLY HA2 H 1 4.627 0.01 . 2 . . . . . . . . 6465 1 1134 . 1 1 105 105 GLY HA3 H 1 3.783 0.01 . 2 . . . . . . . . 6465 1 1135 . 1 1 105 105 GLY H H 1 8.073 0.004 . 1 . . . . . . . . 6465 1 1136 . 1 1 105 105 GLY N N 15 110.295 0.052 . 1 . . . . . . . . 6465 1 1137 . 1 1 106 106 THR C C 13 173.634 0.3 . 1 . . . . . . . . 6465 1 1138 . 1 1 106 106 THR CA C 13 60.343 0.088 . 1 . . . . . . . . 6465 1 1139 . 1 1 106 106 THR CB C 13 74.194 0.141 . 1 . . . . . . . . 6465 1 1140 . 1 1 106 106 THR CG2 C 13 23.291 0.3 . 1 . . . . . . . . 6465 1 1141 . 1 1 106 106 THR HA H 1 5.562 0.005 . 1 . . . . . . . . 6465 1 1142 . 1 1 106 106 THR HB H 1 3.882 0.007 . 1 . . . . . . . . 6465 1 1143 . 1 1 106 106 THR HG21 H 1 1.083 0.016 . 1 . . . . . . . . 6465 1 1144 . 1 1 106 106 THR HG22 H 1 1.083 0.016 . 1 . . . . . . . . 6465 1 1145 . 1 1 106 106 THR HG23 H 1 1.083 0.016 . 1 . . . . . . . . 6465 1 1146 . 1 1 106 106 THR H H 1 8.366 0.002 . 1 . . . . . . . . 6465 1 1147 . 1 1 106 106 THR N N 15 109.637 0.081 . 1 . . . . . . . . 6465 1 1148 . 1 1 107 107 VAL C C 13 171.495 0.3 . 1 . . . . . . . . 6465 1 1149 . 1 1 107 107 VAL CA C 13 61.668 0.005 . 1 . . . . . . . . 6465 1 1150 . 1 1 107 107 VAL CB C 13 35.516 0.034 . 1 . . . . . . . . 6465 1 1151 . 1 1 107 107 VAL CG1 C 13 21.594 0.3 . 1 . . . . . . . . 6465 1 1152 . 1 1 107 107 VAL CG2 C 13 20.772 0.3 . 1 . . . . . . . . 6465 1 1153 . 1 1 107 107 VAL HA H 1 4.361 0.01 . 1 . . . . . . . . 6465 1 1154 . 1 1 107 107 VAL HB H 1 2.045 0.006 . 1 . . . . . . . . 6465 1 1155 . 1 1 107 107 VAL HG11 H 1 0.757 0.006 . 2 . . . . . . . . 6465 1 1156 . 1 1 107 107 VAL HG12 H 1 0.757 0.006 . 2 . . . . . . . . 6465 1 1157 . 1 1 107 107 VAL HG13 H 1 0.757 0.006 . 2 . . . . . . . . 6465 1 1158 . 1 1 107 107 VAL HG21 H 1 0.56 0.025 . 2 . . . . . . . . 6465 1 1159 . 1 1 107 107 VAL HG22 H 1 0.56 0.025 . 2 . . . . . . . . 6465 1 1160 . 1 1 107 107 VAL HG23 H 1 0.56 0.025 . 2 . . . . . . . . 6465 1 1161 . 1 1 107 107 VAL H H 1 8.599 0.007 . 1 . . . . . . . . 6465 1 1162 . 1 1 107 107 VAL N N 15 118.947 0.059 . 1 . . . . . . . . 6465 1 1163 . 1 1 108 108 SER C C 13 174.987 0.3 . 1 . . . . . . . . 6465 1 1164 . 1 1 108 108 SER CA C 13 55.06 0.147 . 1 . . . . . . . . 6465 1 1165 . 1 1 108 108 SER CB C 13 65.791 0.001 . 1 . . . . . . . . 6465 1 1166 . 1 1 108 108 SER HA H 1 4.782 0.01 . 1 . . . . . . . . 6465 1 1167 . 1 1 108 108 SER HB2 H 1 3.762 0.006 . 2 . . . . . . . . 6465 1 1168 . 1 1 108 108 SER HB3 H 1 3.148 0.003 . 2 . . . . . . . . 6465 1 1169 . 1 1 108 108 SER H H 1 8.098 0.005 . 1 . . . . . . . . 6465 1 1170 . 1 1 108 108 SER N N 15 117.55 0.106 . 1 . . . . . . . . 6465 1 1171 . 1 1 109 109 TYR C C 13 176.32 0.3 . 1 . . . . . . . . 6465 1 1172 . 1 1 109 109 TYR CA C 13 55.425 0.169 . 1 . . . . . . . . 6465 1 1173 . 1 1 109 109 TYR CB C 13 38.939 0.3 . 1 . . . . . . . . 6465 1 1174 . 1 1 109 109 TYR CD1 C 13 132.707 0.3 . 1 . . . . . . . . 6465 1 1175 . 1 1 109 109 TYR CE1 C 13 118.698 0.3 . 1 . . . . . . . . 6465 1 1176 . 1 1 109 109 TYR HA H 1 5.043 0.002 . 1 . . . . . . . . 6465 1 1177 . 1 1 109 109 TYR HB2 H 1 3.322 0.02 . 2 . . . . . . . . 6465 1 1178 . 1 1 109 109 TYR HB3 H 1 2.801 0.003 . 2 . . . . . . . . 6465 1 1179 . 1 1 109 109 TYR HD1 H 1 7.225 0.009 . 1 . . . . . . . . 6465 1 1180 . 1 1 109 109 TYR HD2 H 1 7.225 0.009 . 1 . . . . . . . . 6465 1 1181 . 1 1 109 109 TYR HE1 H 1 6.647 0.03 . 1 . . . . . . . . 6465 1 1182 . 1 1 109 109 TYR HE2 H 1 6.647 0.03 . 1 . . . . . . . . 6465 1 1183 . 1 1 109 109 TYR H H 1 8.549 0.005 . 1 . . . . . . . . 6465 1 1184 . 1 1 109 109 TYR N N 15 125.103 0.05 . 1 . . . . . . . . 6465 1 1185 . 1 1 110 110 GLY C C 13 175.601 0.3 . 1 . . . . . . . . 6465 1 1186 . 1 1 110 110 GLY CA C 13 47.253 0.009 . 1 . . . . . . . . 6465 1 1187 . 1 1 110 110 GLY HA2 H 1 4.238 0.003 . 2 . . . . . . . . 6465 1 1188 . 1 1 110 110 GLY HA3 H 1 3.404 0.008 . 2 . . . . . . . . 6465 1 1189 . 1 1 110 110 GLY H H 1 7.902 0.004 . 1 . . . . . . . . 6465 1 1190 . 1 1 110 110 GLY N N 15 106.671 0.054 . 1 . . . . . . . . 6465 1 1191 . 1 1 111 111 GLU CA C 13 56.238 0.013 . 1 . . . . . . . . 6465 1 1192 . 1 1 111 111 GLU CB C 13 32.008 0.033 . 1 . . . . . . . . 6465 1 1193 . 1 1 111 111 GLU CG C 13 35.279 0.3 . 1 . . . . . . . . 6465 1 1194 . 1 1 111 111 GLU HA H 1 4.707 0.087 . 1 . . . . . . . . 6465 1 1195 . 1 1 111 111 GLU HB2 H 1 1.925 0.009 . 2 . . . . . . . . 6465 1 1196 . 1 1 111 111 GLU HB3 H 1 1.642 0.012 . 2 . . . . . . . . 6465 1 1197 . 1 1 111 111 GLU HG2 H 1 2.147 0.013 . 1 . . . . . . . . 6465 1 1198 . 1 1 111 111 GLU HG3 H 1 2.147 0.013 . 1 . . . . . . . . 6465 1 1199 . 1 1 111 111 GLU H H 1 9.585 0.002 . 1 . . . . . . . . 6465 1 1200 . 1 1 111 111 GLU N N 15 129.811 0.043 . 1 . . . . . . . . 6465 1 1201 . 1 1 112 112 GLU C C 13 175.779 0.3 . 1 . . . . . . . . 6465 1 1202 . 1 1 112 112 GLU CA C 13 59.81 0.005 . 1 . . . . . . . . 6465 1 1203 . 1 1 112 112 GLU CB C 13 31.983 0.038 . 1 . . . . . . . . 6465 1 1204 . 1 1 112 112 GLU CG C 13 37.356 0.3 . 1 . . . . . . . . 6465 1 1205 . 1 1 112 112 GLU HA H 1 4.074 0.002 . 1 . . . . . . . . 6465 1 1206 . 1 1 112 112 GLU HB2 H 1 2.305 0.003 . 2 . . . . . . . . 6465 1 1207 . 1 1 112 112 GLU HB3 H 1 2.242 0.03 . 2 . . . . . . . . 6465 1 1208 . 1 1 112 112 GLU HG2 H 1 2.503 0.002 . 2 . . . . . . . . 6465 1 1209 . 1 1 112 112 GLU HG3 H 1 2.373 0.011 . 2 . . . . . . . . 6465 1 1210 . 1 1 112 112 GLU H H 1 8.289 0.004 . 1 . . . . . . . . 6465 1 1211 . 1 1 112 112 GLU N N 15 120.431 0.076 . 1 . . . . . . . . 6465 1 1212 . 1 1 113 113 LYS CA C 13 53.838 0.3 . 1 . . . . . . . . 6465 1 1213 . 1 1 113 113 LYS CB C 13 33.73 0.3 . 1 . . . . . . . . 6465 1 1214 . 1 1 113 113 LYS CD C 13 29.819 0.016 . 1 . . . . . . . . 6465 1 1215 . 1 1 113 113 LYS CE C 13 41.977 0.3 . 1 . . . . . . . . 6465 1 1216 . 1 1 113 113 LYS HA H 1 4.781 0.01 . 1 . . . . . . . . 6465 1 1217 . 1 1 113 113 LYS HD2 H 1 1.143 0.007 . 2 . . . . . . . . 6465 1 1218 . 1 1 113 113 LYS HD3 H 1 0.864 0.004 . 2 . . . . . . . . 6465 1 1219 . 1 1 113 113 LYS HE2 H 1 2.432 0.03 . 2 . . . . . . . . 6465 1 1220 . 1 1 113 113 LYS HE3 H 1 2.357 0.008 . 2 . . . . . . . . 6465 1 1221 . 1 1 113 113 LYS H H 1 9.396 0.005 . 1 . . . . . . . . 6465 1 1222 . 1 1 113 113 LYS N N 15 121.084 0.128 . 1 . . . . . . . . 6465 1 1223 . 1 1 114 114 PRO C C 13 177.502 0.3 . 1 . . . . . . . . 6465 1 1224 . 1 1 114 114 PRO CA C 13 64.005 0.067 . 1 . . . . . . . . 6465 1 1225 . 1 1 114 114 PRO CB C 13 32.067 0.02 . 1 . . . . . . . . 6465 1 1226 . 1 1 114 114 PRO CD C 13 50.985 0.3 . 1 . . . . . . . . 6465 1 1227 . 1 1 114 114 PRO CG C 13 27.934 0.3 . 1 . . . . . . . . 6465 1 1228 . 1 1 114 114 PRO HA H 1 4.648 0.008 . 1 . . . . . . . . 6465 1 1229 . 1 1 114 114 PRO HB2 H 1 2.392 0.03 . 1 . . . . . . . . 6465 1 1230 . 1 1 114 114 PRO HB3 H 1 2.392 0.03 . 1 . . . . . . . . 6465 1 1231 . 1 1 114 114 PRO HD2 H 1 3.614 0.005 . 2 . . . . . . . . 6465 1 1232 . 1 1 114 114 PRO HD3 H 1 3.418 0.004 . 2 . . . . . . . . 6465 1 1233 . 1 1 114 114 PRO HG2 H 1 2.021 0.01 . 2 . . . . . . . . 6465 1 1234 . 1 1 114 114 PRO HG3 H 1 1.879 0.008 . 2 . . . . . . . . 6465 1 1235 . 1 1 115 115 ALA C C 13 178.515 0.3 . 1 . . . . . . . . 6465 1 1236 . 1 1 115 115 ALA CA C 13 54.578 0.045 . 1 . . . . . . . . 6465 1 1237 . 1 1 115 115 ALA CB C 13 19.775 0.079 . 1 . . . . . . . . 6465 1 1238 . 1 1 115 115 ALA HA H 1 4.233 0.003 . 1 . . . . . . . . 6465 1 1239 . 1 1 115 115 ALA HB1 H 1 1.448 0.011 . 1 . . . . . . . . 6465 1 1240 . 1 1 115 115 ALA HB2 H 1 1.448 0.011 . 1 . . . . . . . . 6465 1 1241 . 1 1 115 115 ALA HB3 H 1 1.448 0.011 . 1 . . . . . . . . 6465 1 1242 . 1 1 115 115 ALA H H 1 7.744 0.004 . 1 . . . . . . . . 6465 1 1243 . 1 1 115 115 ALA N N 15 126.733 0.115 . 1 . . . . . . . . 6465 1 1244 . 1 1 116 116 VAL C C 13 175 0.3 . 1 . . . . . . . . 6465 1 1245 . 1 1 116 116 VAL CA C 13 61.718 0.009 . 1 . . . . . . . . 6465 1 1246 . 1 1 116 116 VAL CB C 13 35.767 0.009 . 1 . . . . . . . . 6465 1 1247 . 1 1 116 116 VAL CG1 C 13 22.107 0.3 . 1 . . . . . . . . 6465 1 1248 . 1 1 116 116 VAL HA H 1 4.195 0.03 . 1 . . . . . . . . 6465 1 1249 . 1 1 116 116 VAL HB H 1 1.941 0.003 . 1 . . . . . . . . 6465 1 1250 . 1 1 116 116 VAL HG11 H 1 0.895 0.021 . 2 . . . . . . . . 6465 1 1251 . 1 1 116 116 VAL HG12 H 1 0.895 0.021 . 2 . . . . . . . . 6465 1 1252 . 1 1 116 116 VAL HG13 H 1 0.895 0.021 . 2 . . . . . . . . 6465 1 1253 . 1 1 116 116 VAL HG21 H 1 0.886 0.03 . 2 . . . . . . . . 6465 1 1254 . 1 1 116 116 VAL HG22 H 1 0.886 0.03 . 2 . . . . . . . . 6465 1 1255 . 1 1 116 116 VAL HG23 H 1 0.886 0.03 . 2 . . . . . . . . 6465 1 1256 . 1 1 116 116 VAL H H 1 8.79 0.007 . 1 . . . . . . . . 6465 1 1257 . 1 1 116 116 VAL N N 15 118.059 0.058 . 1 . . . . . . . . 6465 1 1258 . 1 1 117 117 LEU C C 13 176.307 0.3 . 1 . . . . . . . . 6465 1 1259 . 1 1 117 117 LEU CA C 13 55.067 0.087 . 1 . . . . . . . . 6465 1 1260 . 1 1 117 117 LEU CB C 13 41.716 0.003 . 1 . . . . . . . . 6465 1 1261 . 1 1 117 117 LEU CD1 C 13 25.494 0.3 . 1 . . . . . . . . 6465 1 1262 . 1 1 117 117 LEU CD2 C 13 23.871 0.3 . 1 . . . . . . . . 6465 1 1263 . 1 1 117 117 LEU CG C 13 28.04 0.3 . 1 . . . . . . . . 6465 1 1264 . 1 1 117 117 LEU HA H 1 4.385 0.003 . 1 . . . . . . . . 6465 1 1265 . 1 1 117 117 LEU HB2 H 1 1.577 0.004 . 1 . . . . . . . . 6465 1 1266 . 1 1 117 117 LEU HB3 H 1 1.577 0.004 . 1 . . . . . . . . 6465 1 1267 . 1 1 117 117 LEU HD11 H 1 0.876 0.03 . 2 . . . . . . . . 6465 1 1268 . 1 1 117 117 LEU HD12 H 1 0.876 0.03 . 2 . . . . . . . . 6465 1 1269 . 1 1 117 117 LEU HD13 H 1 0.876 0.03 . 2 . . . . . . . . 6465 1 1270 . 1 1 117 117 LEU HD21 H 1 0.866 0.03 . 2 . . . . . . . . 6465 1 1271 . 1 1 117 117 LEU HD22 H 1 0.866 0.03 . 2 . . . . . . . . 6465 1 1272 . 1 1 117 117 LEU HD23 H 1 0.866 0.03 . 2 . . . . . . . . 6465 1 1273 . 1 1 117 117 LEU HG H 1 1.614 0.03 . 1 . . . . . . . . 6465 1 1274 . 1 1 117 117 LEU H H 1 8.595 0.005 . 1 . . . . . . . . 6465 1 1275 . 1 1 117 117 LEU N N 15 127.763 0.059 . 1 . . . . . . . . 6465 1 1276 . 1 1 118 118 GLY C C 13 172.371 0.3 . 1 . . . . . . . . 6465 1 1277 . 1 1 118 118 GLY CA C 13 44.544 0.015 . 1 . . . . . . . . 6465 1 1278 . 1 1 118 118 GLY HA2 H 1 4.056 0.008 . 2 . . . . . . . . 6465 1 1279 . 1 1 118 118 GLY HA3 H 1 3.617 0.008 . 2 . . . . . . . . 6465 1 1280 . 1 1 118 118 GLY H H 1 7.665 0.003 . 1 . . . . . . . . 6465 1 1281 . 1 1 118 118 GLY N N 15 108.964 0.061 . 1 . . . . . . . . 6465 1 1282 . 1 1 119 119 HIS C C 13 172.276 0.3 . 1 . . . . . . . . 6465 1 1283 . 1 1 119 119 HIS CA C 13 54.552 0.005 . 1 . . . . . . . . 6465 1 1284 . 1 1 119 119 HIS CB C 13 29.497 0.067 . 1 . . . . . . . . 6465 1 1285 . 1 1 119 119 HIS CD2 C 13 122.419 0.3 . 1 . . . . . . . . 6465 1 1286 . 1 1 119 119 HIS CE1 C 13 137.83 0.3 . 1 . . . . . . . . 6465 1 1287 . 1 1 119 119 HIS HA H 1 4.993 0.003 . 1 . . . . . . . . 6465 1 1288 . 1 1 119 119 HIS HB2 H 1 3.415 0.003 . 2 . . . . . . . . 6465 1 1289 . 1 1 119 119 HIS HB3 H 1 2.994 0.003 . 2 . . . . . . . . 6465 1 1290 . 1 1 119 119 HIS HD2 H 1 7.154 0.03 . 1 . . . . . . . . 6465 1 1291 . 1 1 119 119 HIS HE1 H 1 8.329 0.03 . 1 . . . . . . . . 6465 1 1292 . 1 1 119 119 HIS H H 1 8.482 0.007 . 1 . . . . . . . . 6465 1 1293 . 1 1 119 119 HIS N N 15 117.265 0.058 . 1 . . . . . . . . 6465 1 1294 . 1 1 120 120 ASP C C 13 174.473 0.3 . 1 . . . . . . . . 6465 1 1295 . 1 1 120 120 ASP CA C 13 52.198 0.068 . 1 . . . . . . . . 6465 1 1296 . 1 1 120 120 ASP CB C 13 43.648 0.045 . 1 . . . . . . . . 6465 1 1297 . 1 1 120 120 ASP HA H 1 4.488 0.03 . 1 . . . . . . . . 6465 1 1298 . 1 1 120 120 ASP HB2 H 1 2.906 0.023 . 2 . . . . . . . . 6465 1 1299 . 1 1 120 120 ASP HB3 H 1 2.611 0.008 . 2 . . . . . . . . 6465 1 1300 . 1 1 120 120 ASP H H 1 6.662 0.004 . 1 . . . . . . . . 6465 1 1301 . 1 1 120 120 ASP N N 15 116.459 0.06 . 1 . . . . . . . . 6465 1 1302 . 1 1 121 121 GLU C C 13 177.861 0.3 . 1 . . . . . . . . 6465 1 1303 . 1 1 121 121 GLU CA C 13 58.977 0.161 . 1 . . . . . . . . 6465 1 1304 . 1 1 121 121 GLU CB C 13 29.661 0.104 . 1 . . . . . . . . 6465 1 1305 . 1 1 121 121 GLU CG C 13 35.808 0.3 . 1 . . . . . . . . 6465 1 1306 . 1 1 121 121 GLU HA H 1 4.417 0.036 . 1 . . . . . . . . 6465 1 1307 . 1 1 121 121 GLU HB2 H 1 2.122 0.002 . 2 . . . . . . . . 6465 1 1308 . 1 1 121 121 GLU HB3 H 1 1.972 0.002 . 2 . . . . . . . . 6465 1 1309 . 1 1 121 121 GLU HG2 H 1 2.454 0.002 . 1 . . . . . . . . 6465 1 1310 . 1 1 121 121 GLU HG3 H 1 2.454 0.002 . 1 . . . . . . . . 6465 1 1311 . 1 1 121 121 GLU H H 1 8.538 0.003 . 1 . . . . . . . . 6465 1 1312 . 1 1 121 121 GLU N N 15 119.334 0.095 . 1 . . . . . . . . 6465 1 1313 . 1 1 122 122 ALA C C 13 179.962 0.3 . 1 . . . . . . . . 6465 1 1314 . 1 1 122 122 ALA CA C 13 56.044 0.019 . 1 . . . . . . . . 6465 1 1315 . 1 1 122 122 ALA CB C 13 18.229 0.046 . 1 . . . . . . . . 6465 1 1316 . 1 1 122 122 ALA HA H 1 4.024 0.002 . 1 . . . . . . . . 6465 1 1317 . 1 1 122 122 ALA HB1 H 1 1.351 0.003 . 1 . . . . . . . . 6465 1 1318 . 1 1 122 122 ALA HB2 H 1 1.351 0.003 . 1 . . . . . . . . 6465 1 1319 . 1 1 122 122 ALA HB3 H 1 1.351 0.003 . 1 . . . . . . . . 6465 1 1320 . 1 1 122 122 ALA H H 1 8.104 0.003 . 1 . . . . . . . . 6465 1 1321 . 1 1 122 122 ALA N N 15 123.831 0.064 . 1 . . . . . . . . 6465 1 1322 . 1 1 123 123 ALA C C 13 179.147 0.3 . 1 . . . . . . . . 6465 1 1323 . 1 1 123 123 ALA CA C 13 55.082 0.064 . 1 . . . . . . . . 6465 1 1324 . 1 1 123 123 ALA CB C 13 18.674 0.038 . 1 . . . . . . . . 6465 1 1325 . 1 1 123 123 ALA HA H 1 3.991 0.016 . 1 . . . . . . . . 6465 1 1326 . 1 1 123 123 ALA HB1 H 1 1.087 0.011 . 1 . . . . . . . . 6465 1 1327 . 1 1 123 123 ALA HB2 H 1 1.087 0.011 . 1 . . . . . . . . 6465 1 1328 . 1 1 123 123 ALA HB3 H 1 1.087 0.011 . 1 . . . . . . . . 6465 1 1329 . 1 1 123 123 ALA H H 1 7.414 0.006 . 1 . . . . . . . . 6465 1 1330 . 1 1 123 123 ALA N N 15 121.034 0.193 . 1 . . . . . . . . 6465 1 1331 . 1 1 124 124 TYR C C 13 179.826 0.3 . 1 . . . . . . . . 6465 1 1332 . 1 1 124 124 TYR CA C 13 58.732 0.036 . 1 . . . . . . . . 6465 1 1333 . 1 1 124 124 TYR CB C 13 36.691 0.021 . 1 . . . . . . . . 6465 1 1334 . 1 1 124 124 TYR CD1 C 13 133.816 0.3 . 1 . . . . . . . . 6465 1 1335 . 1 1 124 124 TYR CE1 C 13 118.498 0.3 . 1 . . . . . . . . 6465 1 1336 . 1 1 124 124 TYR HA H 1 4.498 0.03 . 1 . . . . . . . . 6465 1 1337 . 1 1 124 124 TYR HB2 H 1 3.668 0.002 . 2 . . . . . . . . 6465 1 1338 . 1 1 124 124 TYR HB3 H 1 3.16 0.003 . 2 . . . . . . . . 6465 1 1339 . 1 1 124 124 TYR HD1 H 1 6.959 0.018 . 1 . . . . . . . . 6465 1 1340 . 1 1 124 124 TYR HD2 H 1 6.959 0.018 . 1 . . . . . . . . 6465 1 1341 . 1 1 124 124 TYR HE1 H 1 6.743 0.03 . 1 . . . . . . . . 6465 1 1342 . 1 1 124 124 TYR HE2 H 1 6.743 0.03 . 1 . . . . . . . . 6465 1 1343 . 1 1 124 124 TYR H H 1 8.561 0.003 . 1 . . . . . . . . 6465 1 1344 . 1 1 124 124 TYR N N 15 116.162 0.052 . 1 . . . . . . . . 6465 1 1345 . 1 1 125 125 SER C C 13 176.93 0.3 . 1 . . . . . . . . 6465 1 1346 . 1 1 125 125 SER CA C 13 61.965 0.092 . 1 . . . . . . . . 6465 1 1347 . 1 1 125 125 SER CB C 13 63.445 0.124 . 1 . . . . . . . . 6465 1 1348 . 1 1 125 125 SER HA H 1 4.158 0.003 . 1 . . . . . . . . 6465 1 1349 . 1 1 125 125 SER HB2 H 1 4.174 0.03 . 2 . . . . . . . . 6465 1 1350 . 1 1 125 125 SER HB3 H 1 3.893 0.003 . 2 . . . . . . . . 6465 1 1351 . 1 1 125 125 SER H H 1 8.885 0.004 . 1 . . . . . . . . 6465 1 1352 . 1 1 125 125 SER N N 15 113.24 0.081 . 1 . . . . . . . . 6465 1 1353 . 1 1 126 126 LYS C C 13 176.548 0.3 . 1 . . . . . . . . 6465 1 1354 . 1 1 126 126 LYS CA C 13 56.473 0.009 . 1 . . . . . . . . 6465 1 1355 . 1 1 126 126 LYS CB C 13 32.859 0.009 . 1 . . . . . . . . 6465 1 1356 . 1 1 126 126 LYS CD C 13 28.892 0.3 . 1 . . . . . . . . 6465 1 1357 . 1 1 126 126 LYS CE C 13 43.075 0.3 . 1 . . . . . . . . 6465 1 1358 . 1 1 126 126 LYS CG C 13 25.392 0.3 . 1 . . . . . . . . 6465 1 1359 . 1 1 126 126 LYS HA H 1 4.386 0.018 . 1 . . . . . . . . 6465 1 1360 . 1 1 126 126 LYS HB2 H 1 2.037 0.002 . 2 . . . . . . . . 6465 1 1361 . 1 1 126 126 LYS HB3 H 1 1.889 0.001 . 2 . . . . . . . . 6465 1 1362 . 1 1 126 126 LYS HD2 H 1 1.51 0.03 . 1 . . . . . . . . 6465 1 1363 . 1 1 126 126 LYS HD3 H 1 1.51 0.03 . 1 . . . . . . . . 6465 1 1364 . 1 1 126 126 LYS HE2 H 1 2.89 0.03 . 1 . . . . . . . . 6465 1 1365 . 1 1 126 126 LYS HE3 H 1 2.89 0.03 . 1 . . . . . . . . 6465 1 1366 . 1 1 126 126 LYS HG2 H 1 1.502 0.003 . 1 . . . . . . . . 6465 1 1367 . 1 1 126 126 LYS HG3 H 1 1.502 0.003 . 1 . . . . . . . . 6465 1 1368 . 1 1 126 126 LYS H H 1 7.131 0.003 . 1 . . . . . . . . 6465 1 1369 . 1 1 126 126 LYS N N 15 119.729 0.071 . 1 . . . . . . . . 6465 1 1370 . 1 1 127 127 ASN C C 13 176.661 0.3 . 1 . . . . . . . . 6465 1 1371 . 1 1 127 127 ASN CA C 13 53.879 0.009 . 1 . . . . . . . . 6465 1 1372 . 1 1 127 127 ASN CB C 13 39.264 0.009 . 1 . . . . . . . . 6465 1 1373 . 1 1 127 127 ASN HA H 1 5.166 0.004 . 1 . . . . . . . . 6465 1 1374 . 1 1 127 127 ASN HB2 H 1 3.028 0.017 . 2 . . . . . . . . 6465 1 1375 . 1 1 127 127 ASN HB3 H 1 2.818 0.024 . 2 . . . . . . . . 6465 1 1376 . 1 1 127 127 ASN HD21 H 1 7.891 0.006 . 2 . . . . . . . . 6465 1 1377 . 1 1 127 127 ASN HD22 H 1 7.6 0.006 . 2 . . . . . . . . 6465 1 1378 . 1 1 127 127 ASN H H 1 7.787 0.004 . 1 . . . . . . . . 6465 1 1379 . 1 1 127 127 ASN N N 15 116.955 0.066 . 1 . . . . . . . . 6465 1 1380 . 1 1 127 127 ASN ND2 N 15 112.418 0.063 . 1 . . . . . . . . 6465 1 1381 . 1 1 128 128 ARG C C 13 173.239 0.3 . 1 . . . . . . . . 6465 1 1382 . 1 1 128 128 ARG CA C 13 56.926 0.083 . 1 . . . . . . . . 6465 1 1383 . 1 1 128 128 ARG CB C 13 32.63 0.001 . 1 . . . . . . . . 6465 1 1384 . 1 1 128 128 ARG CG C 13 28.906 0.3 . 1 . . . . . . . . 6465 1 1385 . 1 1 128 128 ARG HA H 1 4.234 0.014 . 1 . . . . . . . . 6465 1 1386 . 1 1 128 128 ARG HB2 H 1 2.773 0.003 . 2 . . . . . . . . 6465 1 1387 . 1 1 128 128 ARG HB3 H 1 1.578 0.009 . 2 . . . . . . . . 6465 1 1388 . 1 1 128 128 ARG HG2 H 1 2.317 0.001 . 1 . . . . . . . . 6465 1 1389 . 1 1 128 128 ARG HG3 H 1 2.317 0.001 . 1 . . . . . . . . 6465 1 1390 . 1 1 128 128 ARG H H 1 7.133 0.003 . 1 . . . . . . . . 6465 1 1391 . 1 1 128 128 ARG N N 15 120.351 0.138 . 1 . . . . . . . . 6465 1 1392 . 1 1 129 129 ARG C C 13 173.611 0.3 . 1 . . . . . . . . 6465 1 1393 . 1 1 129 129 ARG CA C 13 54.732 0.032 . 1 . . . . . . . . 6465 1 1394 . 1 1 129 129 ARG CB C 13 33.777 0.007 . 1 . . . . . . . . 6465 1 1395 . 1 1 129 129 ARG CD C 13 43.849 0.3 . 1 . . . . . . . . 6465 1 1396 . 1 1 129 129 ARG CG C 13 27.599 0.3 . 1 . . . . . . . . 6465 1 1397 . 1 1 129 129 ARG HA H 1 5.9 0.01 . 1 . . . . . . . . 6465 1 1398 . 1 1 129 129 ARG HB2 H 1 1.675 0.014 . 2 . . . . . . . . 6465 1 1399 . 1 1 129 129 ARG HB3 H 1 1.216 0.03 . 2 . . . . . . . . 6465 1 1400 . 1 1 129 129 ARG HD2 H 1 3.622 0.004 . 2 . . . . . . . . 6465 1 1401 . 1 1 129 129 ARG HD3 H 1 2.917 0.017 . 2 . . . . . . . . 6465 1 1402 . 1 1 129 129 ARG HE H 1 7.351 0.003 . 4 . . . . . . . . 6465 1 1403 . 1 1 129 129 ARG HG2 H 1 1.689 0.009 . 2 . . . . . . . . 6465 1 1404 . 1 1 129 129 ARG HG3 H 1 1.254 0.012 . 2 . . . . . . . . 6465 1 1405 . 1 1 129 129 ARG H H 1 7.361 0.007 . 1 . . . . . . . . 6465 1 1406 . 1 1 129 129 ARG N N 15 120.914 0.037 . 1 . . . . . . . . 6465 1 1407 . 1 1 129 129 ARG NE N 15 110.784 0.029 . 1 . . . . . . . . 6465 1 1408 . 1 1 130 130 ALA C C 13 174.764 0.3 . 1 . . . . . . . . 6465 1 1409 . 1 1 130 130 ALA CA C 13 50.584 0.032 . 1 . . . . . . . . 6465 1 1410 . 1 1 130 130 ALA CB C 13 22.34 0.105 . 1 . . . . . . . . 6465 1 1411 . 1 1 130 130 ALA HA H 1 5.9 0.03 . 1 . . . . . . . . 6465 1 1412 . 1 1 130 130 ALA HB1 H 1 1.151 0.005 . 1 . . . . . . . . 6465 1 1413 . 1 1 130 130 ALA HB2 H 1 1.151 0.005 . 1 . . . . . . . . 6465 1 1414 . 1 1 130 130 ALA HB3 H 1 1.151 0.005 . 1 . . . . . . . . 6465 1 1415 . 1 1 130 130 ALA H H 1 9.325 0.003 . 1 . . . . . . . . 6465 1 1416 . 1 1 130 130 ALA N N 15 124.591 0.07 . 1 . . . . . . . . 6465 1 1417 . 1 1 131 131 VAL C C 13 174.629 0.3 . 1 . . . . . . . . 6465 1 1418 . 1 1 131 131 VAL CA C 13 61.588 0.009 . 1 . . . . . . . . 6465 1 1419 . 1 1 131 131 VAL CB C 13 35.671 0.009 . 1 . . . . . . . . 6465 1 1420 . 1 1 131 131 VAL CG1 C 13 22.823 0.3 . 1 . . . . . . . . 6465 1 1421 . 1 1 131 131 VAL CG2 C 13 21.629 0.3 . 1 . . . . . . . . 6465 1 1422 . 1 1 131 131 VAL HA H 1 4.564 0.014 . 1 . . . . . . . . 6465 1 1423 . 1 1 131 131 VAL HB H 1 2.248 0.013 . 1 . . . . . . . . 6465 1 1424 . 1 1 131 131 VAL HG11 H 1 0.922 0.019 . 2 . . . . . . . . 6465 1 1425 . 1 1 131 131 VAL HG12 H 1 0.922 0.019 . 2 . . . . . . . . 6465 1 1426 . 1 1 131 131 VAL HG13 H 1 0.922 0.019 . 2 . . . . . . . . 6465 1 1427 . 1 1 131 131 VAL HG21 H 1 0.847 0.03 . 2 . . . . . . . . 6465 1 1428 . 1 1 131 131 VAL HG22 H 1 0.847 0.03 . 2 . . . . . . . . 6465 1 1429 . 1 1 131 131 VAL HG23 H 1 0.847 0.03 . 2 . . . . . . . . 6465 1 1430 . 1 1 131 131 VAL H H 1 8.948 0.004 . 1 . . . . . . . . 6465 1 1431 . 1 1 131 131 VAL N N 15 123.89 0.158 . 1 . . . . . . . . 6465 1 1432 . 1 1 132 132 LEU C C 13 172.817 0.3 . 1 . . . . . . . . 6465 1 1433 . 1 1 132 132 LEU CA C 13 56.962 0.03 . 1 . . . . . . . . 6465 1 1434 . 1 1 132 132 LEU CB C 13 40.954 0.003 . 1 . . . . . . . . 6465 1 1435 . 1 1 132 132 LEU CD1 C 13 24.912 0.3 . 1 . . . . . . . . 6465 1 1436 . 1 1 132 132 LEU CD2 C 13 26.697 0.3 . 1 . . . . . . . . 6465 1 1437 . 1 1 132 132 LEU CG C 13 30.166 0.3 . 1 . . . . . . . . 6465 1 1438 . 1 1 132 132 LEU HA H 1 4.105 0.003 . 1 . . . . . . . . 6465 1 1439 . 1 1 132 132 LEU HB2 H 1 1.464 0.002 . 1 . . . . . . . . 6465 1 1440 . 1 1 132 132 LEU HB3 H 1 1.464 0.002 . 1 . . . . . . . . 6465 1 1441 . 1 1 132 132 LEU HD11 H 1 0.3 0.021 . 2 . . . . . . . . 6465 1 1442 . 1 1 132 132 LEU HD12 H 1 0.3 0.021 . 2 . . . . . . . . 6465 1 1443 . 1 1 132 132 LEU HD13 H 1 0.3 0.021 . 2 . . . . . . . . 6465 1 1444 . 1 1 132 132 LEU HD21 H 1 0.251 0.03 . 2 . . . . . . . . 6465 1 1445 . 1 1 132 132 LEU HD22 H 1 0.251 0.03 . 2 . . . . . . . . 6465 1 1446 . 1 1 132 132 LEU HD23 H 1 0.251 0.03 . 2 . . . . . . . . 6465 1 1447 . 1 1 132 132 LEU HG H 1 1.171 0.002 . 1 . . . . . . . . 6465 1 1448 . 1 1 132 132 LEU H H 1 9.076 0.003 . 1 . . . . . . . . 6465 1 1449 . 1 1 132 132 LEU N N 15 128.472 0.062 . 1 . . . . . . . . 6465 1 1450 . 1 1 133 133 ALA C C 13 176.087 0.3 . 1 . . . . . . . . 6465 1 1451 . 1 1 133 133 ALA CA C 13 52.399 0.008 . 1 . . . . . . . . 6465 1 1452 . 1 1 133 133 ALA CB C 13 19.311 0.212 . 1 . . . . . . . . 6465 1 1453 . 1 1 133 133 ALA HA H 1 4.579 0.018 . 1 . . . . . . . . 6465 1 1454 . 1 1 133 133 ALA HB1 H 1 1.382 0.011 . 1 . . . . . . . . 6465 1 1455 . 1 1 133 133 ALA HB2 H 1 1.382 0.011 . 1 . . . . . . . . 6465 1 1456 . 1 1 133 133 ALA HB3 H 1 1.382 0.011 . 1 . . . . . . . . 6465 1 1457 . 1 1 133 133 ALA H H 1 8.783 0.003 . 1 . . . . . . . . 6465 1 1458 . 1 1 133 133 ALA N N 15 129.592 0.1 . 1 . . . . . . . . 6465 1 1459 . 1 1 134 134 TYR CA C 13 61.564 0.3 . 1 . . . . . . . . 6465 1 1460 . 1 1 134 134 TYR CB C 13 41.265 0.3 . 1 . . . . . . . . 6465 1 1461 . 1 1 134 134 TYR CD1 C 13 134.186 0.3 . 1 . . . . . . . . 6465 1 1462 . 1 1 134 134 TYR CE1 C 13 118.463 0.3 . 1 . . . . . . . . 6465 1 1463 . 1 1 134 134 TYR HA H 1 4.521 0.003 . 1 . . . . . . . . 6465 1 1464 . 1 1 134 134 TYR HB2 H 1 3.226 0.03 . 2 . . . . . . . . 6465 1 1465 . 1 1 134 134 TYR HB3 H 1 2.655 0.03 . 2 . . . . . . . . 6465 1 1466 . 1 1 134 134 TYR HD1 H 1 7.385 0.001 . 1 . . . . . . . . 6465 1 1467 . 1 1 134 134 TYR HD2 H 1 7.385 0.001 . 1 . . . . . . . . 6465 1 1468 . 1 1 134 134 TYR HE1 H 1 6.766 0.006 . 1 . . . . . . . . 6465 1 1469 . 1 1 134 134 TYR HE2 H 1 6.766 0.006 . 1 . . . . . . . . 6465 1 1470 . 1 1 134 134 TYR H H 1 8.226 0.004 . 1 . . . . . . . . 6465 1 1471 . 1 1 134 134 TYR N N 15 131.532 0.102 . 1 . . . . . . . . 6465 1 stop_ save_