data_16822 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16822 _Entry.Title ; Solution structure of Bacillus anthracis dihydrofolate reductase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-01 _Entry.Accession_date 2010-04-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 lalit deshmukh . . . 16822 2 olga vinogradova . . . 16822 3 jennifer beierlein . M. . 16822 4 kathleen frey . M. . 16822 5 amy anderson . C. . 16822 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16822 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DHFR . 16822 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16822 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 581 16822 '15N chemical shifts' 149 16822 '1H chemical shifts' 638 16822 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 3 . . 2010-06-03 2010-04-01 update BMRB 'edit assembly name' 16822 2 . . 2010-05-18 2010-04-01 update BMRB 'complete entry citation' 16822 1 . . 2010-04-29 2010-04-01 original author 'original release' 16822 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16822 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19323450 _Citation.Full_citation . _Citation.Title 'The solution structure of Bacillus anthracis dihydrofolate reductase yields insight into the analysis of structure-activity relationships for novel inhibitors.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 48 _Citation.Journal_issue 19 _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 4100 _Citation.Page_last 4108 _Citation.Year 2009 _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 Jennifer Beierlein . M. . 16822 1 2 Lalit Deshmukh . . . 16822 1 3 Kathleen Frey . M. . 16822 1 4 Olga Vinogradova . . . 16822 1 5 Amy Anderson . C. . 16822 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16822 _Assembly.ID 1 _Assembly.Name 'Bacillus anthracis dihydrofolate reductase' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 DHFR 1 $DHFR A . yes native no no . . . 16822 1 2 NAP 2 $entity_NAP B . no native no no . . . 16822 1 3 N22 3 $entity_N22 C . no native no no . . . 16822 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 16822 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DHFR _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MIVSFMVAMDENRVIGKDNN LPWRLPSELQYVKKTTMGHP LIMGRKNYEAIGRPLPGRRN IIVTRNEGYHVEGCEVAHSV EEVFELCKNEEEIFIFGGAQ IYDLFLPYVDKLYITKIHHA FEGDTFFPEMDMTNWKEVFV EKGLTDEKNPYTYYYHVYEK QQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 162 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 19149.008 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KGK . "Solution Structure Of Bacillus Anthracis Dihydrofolate Reductase" . . . . . 100.00 172 100.00 100.00 5.46e-116 . . . . 16822 1 2 no PDB 2QK8 . "Crystal Structure Of The Anthrax Drug Target, Bacillus Anthracis Dihydrofolate Reductase" . . . . . 100.00 162 100.00 100.00 3.74e-116 . . . . 16822 1 3 no PDB 3DAT . "Crystal Structure Of The Ternary Mtx Nadph Complex Of Bacillus Anthracis Dihydrofolate Reductase" . . . . . 100.00 162 100.00 100.00 3.74e-116 . . . . 16822 1 4 no PDB 3E0B . "Bacillus Anthracis Dihydrofolate Reductase Complexed With Nadph And 2, 4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-ynyl)-6-ethyl" . . . . . 100.00 166 99.38 99.38 6.83e-115 . . . . 16822 1 5 no PDB 3FL8 . "Crystal Structure Of B. Anthracis Dihydrofolate Reductase (Dhfr) With Rab1, A Tmp-Dihydrophthalazine Derivative" . . . . . 100.00 166 100.00 100.00 5.29e-116 . . . . 16822 1 6 no PDB 3FL9 . "Crystal Structure Of B. Anthracis Dihydrofolate Reductase (Dhfr) With Trimethoprim" . . . . . 100.00 166 100.00 100.00 5.29e-116 . . . . 16822 1 7 no PDB 3JVX . "Crystal Structure Of Bacillus Anthracis Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-(3-(3,4,5-trimethoxyphen" . . . . . 100.00 168 99.38 99.38 6.55e-115 . . . . 16822 1 8 no PDB 3JW3 . "Crystal Structure Of Bacillus Anthracis (f96i) Dihydrofolate Reductase Complexed With Nadph And Trimethoprim" . . . . . 100.00 168 98.77 98.77 4.90e-114 . . . . 16822 1 9 no PDB 3JW5 . "Crystal Structure Of Bacillus Anthracis (y102f) Dihydrofolate Reductase Complexed With Nadph And Trimethoprim" . . . . . 100.00 168 98.77 99.38 1.96e-114 . . . . 16822 1 10 no PDB 3JWC . "Crystal Structure Of Bacillus Anthracis (y102f) Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-(3-(3,4,5- Trime" . . . . . 100.00 168 98.77 99.38 1.96e-114 . . . . 16822 1 11 no PDB 3JWF . "Crystal Structure Of Bacillus Anthracis (y102f) Dihydrofolate Reductase Complexed With Nadph And (r)-2,4-diamino-5-(3-hydroxy-3" . . . . . 100.00 168 98.77 99.38 1.96e-114 . . . . 16822 1 12 no PDB 3JWK . "Crystal Structure Of Bacillus Anthracis (y102f) Dihydrofolate Reductase Complexed With Nadph And (s)-2,4-diamino-5-(3-methoxy-3" . . . . . 100.00 168 98.77 99.38 1.96e-114 . . . . 16822 1 13 no PDB 3JWM . "Crystal Structure Of Bacillus Anthracis Dihydrofolate Reductase Complexed With Nadph And (s)-2,4-diamino-5-(3-methoxy-3-(3,4,5-" . . . . . 100.00 168 99.38 99.38 6.55e-115 . . . . 16822 1 14 no PDB 3S9U . "Bacillus Anthracis Dihydrofolate Reductase Bound To Propargyl-Linked Tmp Analog, Ucp120j" . . . . . 100.00 165 99.38 99.38 6.04e-115 . . . . 16822 1 15 no PDB 3SA1 . "Bacuills Anthracis Dihydrofolate Reductase Bound Propargyl-Linked Tmp Analog, Ucp1021" . . . . . 100.00 165 99.38 99.38 6.04e-115 . . . . 16822 1 16 no PDB 3SA2 . "Bacuills Anthracis Dihydrofolate Reductase Bound Propargyl-Linked Tmp Analog, Ucp1014" . . . . . 100.00 165 99.38 99.38 6.04e-115 . . . . 16822 1 17 no PDB 3SAI . "Bacuills Anthracis Dihydrofolate Reductase Bound To Propargyl-Linked Tmp Analog, Ucp1015" . . . . . 100.00 165 99.38 99.38 6.04e-115 . . . . 16822 1 18 no PDB 4ELB . "Structure-activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors Of B. Anthracis Dihydrofolate Reductase" . . . . . 100.00 166 100.00 100.00 5.29e-116 . . . . 16822 1 19 no PDB 4ELE . "Structure-activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors Of B. Anthracis Dihydrofolate Reductase" . . . . . 100.00 166 100.00 100.00 5.29e-116 . . . . 16822 1 20 no PDB 4ELF . "Structure-activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors Of B. Anthracis Dihydrofolate Reductase" . . . . . 100.00 166 100.00 100.00 5.29e-116 . . . . 16822 1 21 no PDB 4ELG . "Structure-activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors Of B. Anthracis Dihydrofolate Reductase" . . . . . 100.00 166 100.00 100.00 5.29e-116 . . . . 16822 1 22 no PDB 4ELH . "Structure-activity Relationship Guides Enantiomeric Preference Among Potent Inhibitors Of B. Anthracis Dihydrofolate Reductase" . . . . . 100.00 166 100.00 100.00 5.29e-116 . . . . 16822 1 23 no DBJ BAL17957 . "dihydrofolate reductase [Bacillus cereus NC7401]" . . . . . 100.00 162 100.00 100.00 3.74e-116 . . . . 16822 1 24 no DBJ BAR77036 . "dihydrofolate reductase [Bacillus anthracis]" . . . . . 100.00 185 100.00 100.00 3.89e-116 . . . . 16822 1 25 no DBJ BAR84614 . "dihydrofolate reductase [Bacillus thuringiensis serovar tolworthi]" . . . . . 100.00 162 98.15 99.38 1.63e-114 . . . . 16822 1 26 no DBJ GAE38630 . "dihydrofolate reductase [Bacillus weihenstephanensis NBRC 101238 = DSM 11821]" . . . . . 100.00 162 98.77 98.77 2.07e-114 . . . . 16822 1 27 no DBJ GAE97667 . "dihydrofolate reductase [Bacillus anthracis CZC5]" . . . . . 100.00 162 100.00 100.00 3.74e-116 . . . . 16822 1 28 no EMBL CCW07550 . "Dihydrofolate reductase [Bacillus sp. GeD10]" . . . . . 100.00 162 98.15 99.38 1.63e-114 . . . . 16822 1 29 no EMBL CDN35653 . "unnamed protein product [Bacillus thuringiensis DB27]" . . . . . 100.00 162 98.15 99.38 2.21e-114 . . . . 16822 1 30 no EMBL CGF82795 . "dihydrofolate reductase [Streptococcus pneumoniae]" . . . . . 100.00 162 97.53 98.77 1.84e-113 . . . . 16822 1 31 no EMBL CGG65241 . "dihydrofolate reductase [Streptococcus pneumoniae]" . . . . . 100.00 162 98.77 99.38 4.29e-115 . . . . 16822 1 32 no EMBL CIZ56348 . "dihydrofolate reductase [Streptococcus pneumoniae]" . . . . . 100.00 162 97.53 98.77 1.84e-113 . . . . 16822 1 33 no GB AAP09158 . "Dihydrofolate reductase [Bacillus cereus ATCC 14579]" . . . . . 100.00 162 98.15 99.38 1.63e-114 . . . . 16822 1 34 no GB AAP26114 . "dihydrofolate reductase [Bacillus anthracis str. Ames]" . . . . . 100.00 162 100.00 100.00 3.74e-116 . . . . 16822 1 35 no GB AAS41186 . "dihydrofolate reductase [Bacillus cereus ATCC 10987]" . . . . . 100.00 162 98.15 99.38 2.36e-114 . . . . 16822 1 36 no GB AAT31357 . "dihydrofolate reductase [Bacillus anthracis str. 'Ames Ancestor']" . . . . . 100.00 162 100.00 100.00 3.74e-116 . . . . 16822 1 37 no GB AAT40581 . "dihydrofolate reductase [Bacillus anthracis]" . . . . . 100.00 162 100.00 100.00 3.74e-116 . . . . 16822 1 38 no REF NP_831957 . "dihydrofolate reductase [Bacillus cereus ATCC 14579]" . . . . . 100.00 162 98.15 99.38 1.63e-114 . . . . 16822 1 39 no REF NP_844628 . "dihydrofolate reductase [Bacillus anthracis str. Ames]" . . . . . 100.00 162 100.00 100.00 3.74e-116 . . . . 16822 1 40 no REF WP_000637196 . "MULTISPECIES: dihydrofolate reductase [Bacillus cereus group]" . . . . . 100.00 162 99.38 100.00 6.47e-116 . . . . 16822 1 41 no REF WP_000637197 . "dihydrofolate reductase [Bacillus cereus]" . . . . . 100.00 162 99.38 100.00 5.55e-116 . . . . 16822 1 42 no REF WP_000637198 . "MULTISPECIES: dihydrofolate reductase [Bacillus cereus group]" . . . . . 100.00 162 100.00 100.00 3.74e-116 . . . . 16822 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 . MET . 16822 1 2 . ILE . 16822 1 3 . VAL . 16822 1 4 . SER . 16822 1 5 . PHE . 16822 1 6 . MET . 16822 1 7 . VAL . 16822 1 8 . ALA . 16822 1 9 . MET . 16822 1 10 . ASP . 16822 1 11 . GLU . 16822 1 12 . ASN . 16822 1 13 . ARG . 16822 1 14 . VAL . 16822 1 15 . ILE . 16822 1 16 . GLY . 16822 1 17 . LYS . 16822 1 18 . ASP . 16822 1 19 . ASN . 16822 1 20 . ASN . 16822 1 21 . LEU . 16822 1 22 . PRO . 16822 1 23 . TRP . 16822 1 24 . ARG . 16822 1 25 . LEU . 16822 1 26 . PRO . 16822 1 27 . SER . 16822 1 28 . GLU . 16822 1 29 . LEU . 16822 1 30 . GLN . 16822 1 31 . TYR . 16822 1 32 . VAL . 16822 1 33 . LYS . 16822 1 34 . LYS . 16822 1 35 . THR . 16822 1 36 . THR . 16822 1 37 . MET . 16822 1 38 . GLY . 16822 1 39 . HIS . 16822 1 40 . PRO . 16822 1 41 . LEU . 16822 1 42 . ILE . 16822 1 43 . MET . 16822 1 44 . GLY . 16822 1 45 . ARG . 16822 1 46 . LYS . 16822 1 47 . ASN . 16822 1 48 . TYR . 16822 1 49 . GLU . 16822 1 50 . ALA . 16822 1 51 . ILE . 16822 1 52 . GLY . 16822 1 53 . ARG . 16822 1 54 . PRO . 16822 1 55 . LEU . 16822 1 56 . PRO . 16822 1 57 . GLY . 16822 1 58 . ARG . 16822 1 59 . ARG . 16822 1 60 . ASN . 16822 1 61 . ILE . 16822 1 62 . ILE . 16822 1 63 . VAL . 16822 1 64 . THR . 16822 1 65 . ARG . 16822 1 66 . ASN . 16822 1 67 . GLU . 16822 1 68 . GLY . 16822 1 69 . TYR . 16822 1 70 . HIS . 16822 1 71 . VAL . 16822 1 72 . GLU . 16822 1 73 . GLY . 16822 1 74 . CYS . 16822 1 75 . GLU . 16822 1 76 . VAL . 16822 1 77 . ALA . 16822 1 78 . HIS . 16822 1 79 . SER . 16822 1 80 . VAL . 16822 1 81 . GLU . 16822 1 82 . GLU . 16822 1 83 . VAL . 16822 1 84 . PHE . 16822 1 85 . GLU . 16822 1 86 . LEU . 16822 1 87 . CYS . 16822 1 88 . LYS . 16822 1 89 . ASN . 16822 1 90 . GLU . 16822 1 91 . GLU . 16822 1 92 . GLU . 16822 1 93 . ILE . 16822 1 94 . PHE . 16822 1 95 . ILE . 16822 1 96 . PHE . 16822 1 97 . GLY . 16822 1 98 . GLY . 16822 1 99 . ALA . 16822 1 100 . GLN . 16822 1 101 . ILE . 16822 1 102 . TYR . 16822 1 103 . ASP . 16822 1 104 . LEU . 16822 1 105 . PHE . 16822 1 106 . LEU . 16822 1 107 . PRO . 16822 1 108 . TYR . 16822 1 109 . VAL . 16822 1 110 . ASP . 16822 1 111 . LYS . 16822 1 112 . LEU . 16822 1 113 . TYR . 16822 1 114 . ILE . 16822 1 115 . THR . 16822 1 116 . LYS . 16822 1 117 . ILE . 16822 1 118 . HIS . 16822 1 119 . HIS . 16822 1 120 . ALA . 16822 1 121 . PHE . 16822 1 122 . GLU . 16822 1 123 . GLY . 16822 1 124 . ASP . 16822 1 125 . THR . 16822 1 126 . PHE . 16822 1 127 . PHE . 16822 1 128 . PRO . 16822 1 129 . GLU . 16822 1 130 . MET . 16822 1 131 . ASP . 16822 1 132 . MET . 16822 1 133 . THR . 16822 1 134 . ASN . 16822 1 135 . TRP . 16822 1 136 . LYS . 16822 1 137 . GLU . 16822 1 138 . VAL . 16822 1 139 . PHE . 16822 1 140 . VAL . 16822 1 141 . GLU . 16822 1 142 . LYS . 16822 1 143 . GLY . 16822 1 144 . LEU . 16822 1 145 . THR . 16822 1 146 . ASP . 16822 1 147 . GLU . 16822 1 148 . LYS . 16822 1 149 . ASN . 16822 1 150 . PRO . 16822 1 151 . TYR . 16822 1 152 . THR . 16822 1 153 . TYR . 16822 1 154 . TYR . 16822 1 155 . TYR . 16822 1 156 . HIS . 16822 1 157 . VAL . 16822 1 158 . TYR . 16822 1 159 . GLU . 16822 1 160 . LYS . 16822 1 161 . GLN . 16822 1 162 . GLN . 16822 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 16822 1 . ILE 2 2 16822 1 . VAL 3 3 16822 1 . SER 4 4 16822 1 . PHE 5 5 16822 1 . MET 6 6 16822 1 . VAL 7 7 16822 1 . ALA 8 8 16822 1 . MET 9 9 16822 1 . ASP 10 10 16822 1 . GLU 11 11 16822 1 . ASN 12 12 16822 1 . ARG 13 13 16822 1 . VAL 14 14 16822 1 . ILE 15 15 16822 1 . GLY 16 16 16822 1 . LYS 17 17 16822 1 . ASP 18 18 16822 1 . ASN 19 19 16822 1 . ASN 20 20 16822 1 . LEU 21 21 16822 1 . PRO 22 22 16822 1 . TRP 23 23 16822 1 . ARG 24 24 16822 1 . LEU 25 25 16822 1 . PRO 26 26 16822 1 . SER 27 27 16822 1 . GLU 28 28 16822 1 . LEU 29 29 16822 1 . GLN 30 30 16822 1 . TYR 31 31 16822 1 . VAL 32 32 16822 1 . LYS 33 33 16822 1 . LYS 34 34 16822 1 . THR 35 35 16822 1 . THR 36 36 16822 1 . MET 37 37 16822 1 . GLY 38 38 16822 1 . HIS 39 39 16822 1 . PRO 40 40 16822 1 . LEU 41 41 16822 1 . ILE 42 42 16822 1 . MET 43 43 16822 1 . GLY 44 44 16822 1 . ARG 45 45 16822 1 . LYS 46 46 16822 1 . ASN 47 47 16822 1 . TYR 48 48 16822 1 . GLU 49 49 16822 1 . ALA 50 50 16822 1 . ILE 51 51 16822 1 . GLY 52 52 16822 1 . ARG 53 53 16822 1 . PRO 54 54 16822 1 . LEU 55 55 16822 1 . PRO 56 56 16822 1 . GLY 57 57 16822 1 . ARG 58 58 16822 1 . ARG 59 59 16822 1 . ASN 60 60 16822 1 . ILE 61 61 16822 1 . ILE 62 62 16822 1 . VAL 63 63 16822 1 . THR 64 64 16822 1 . ARG 65 65 16822 1 . ASN 66 66 16822 1 . GLU 67 67 16822 1 . GLY 68 68 16822 1 . TYR 69 69 16822 1 . HIS 70 70 16822 1 . VAL 71 71 16822 1 . GLU 72 72 16822 1 . GLY 73 73 16822 1 . CYS 74 74 16822 1 . GLU 75 75 16822 1 . VAL 76 76 16822 1 . ALA 77 77 16822 1 . HIS 78 78 16822 1 . SER 79 79 16822 1 . VAL 80 80 16822 1 . GLU 81 81 16822 1 . GLU 82 82 16822 1 . VAL 83 83 16822 1 . PHE 84 84 16822 1 . GLU 85 85 16822 1 . LEU 86 86 16822 1 . CYS 87 87 16822 1 . LYS 88 88 16822 1 . ASN 89 89 16822 1 . GLU 90 90 16822 1 . GLU 91 91 16822 1 . GLU 92 92 16822 1 . ILE 93 93 16822 1 . PHE 94 94 16822 1 . ILE 95 95 16822 1 . PHE 96 96 16822 1 . GLY 97 97 16822 1 . GLY 98 98 16822 1 . ALA 99 99 16822 1 . GLN 100 100 16822 1 . ILE 101 101 16822 1 . TYR 102 102 16822 1 . ASP 103 103 16822 1 . LEU 104 104 16822 1 . PHE 105 105 16822 1 . LEU 106 106 16822 1 . PRO 107 107 16822 1 . TYR 108 108 16822 1 . VAL 109 109 16822 1 . ASP 110 110 16822 1 . LYS 111 111 16822 1 . LEU 112 112 16822 1 . TYR 113 113 16822 1 . ILE 114 114 16822 1 . THR 115 115 16822 1 . LYS 116 116 16822 1 . ILE 117 117 16822 1 . HIS 118 118 16822 1 . HIS 119 119 16822 1 . ALA 120 120 16822 1 . PHE 121 121 16822 1 . GLU 122 122 16822 1 . GLY 123 123 16822 1 . ASP 124 124 16822 1 . THR 125 125 16822 1 . PHE 126 126 16822 1 . PHE 127 127 16822 1 . PRO 128 128 16822 1 . GLU 129 129 16822 1 . MET 130 130 16822 1 . ASP 131 131 16822 1 . MET 132 132 16822 1 . THR 133 133 16822 1 . ASN 134 134 16822 1 . TRP 135 135 16822 1 . LYS 136 136 16822 1 . GLU 137 137 16822 1 . VAL 138 138 16822 1 . PHE 139 139 16822 1 . VAL 140 140 16822 1 . GLU 141 141 16822 1 . LYS 142 142 16822 1 . GLY 143 143 16822 1 . LEU 144 144 16822 1 . THR 145 145 16822 1 . ASP 146 146 16822 1 . GLU 147 147 16822 1 . LYS 148 148 16822 1 . ASN 149 149 16822 1 . PRO 150 150 16822 1 . TYR 151 151 16822 1 . THR 152 152 16822 1 . TYR 153 153 16822 1 . TYR 154 154 16822 1 . TYR 155 155 16822 1 . HIS 156 156 16822 1 . VAL 157 157 16822 1 . TYR 158 158 16822 1 . GLU 159 159 16822 1 . LYS 160 160 16822 1 . GLN 161 161 16822 1 . GLN 162 162 16822 1 stop_ save_ save_entity_NAP _Entity.Sf_category entity _Entity.Sf_framecode entity_NAP _Entity.Entry_ID 16822 _Entity.ID 2 _Entity.BMRB_code NAP _Entity.Name 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 NAP _Entity.Nonpolymer_comp_label $chem_comp_NAP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 743.405 _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 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 16822 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 16822 2 NAP 'Three letter code' 16822 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 1 NAP $chem_comp_NAP 16822 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 NAP C1B 16822 2 2 1 NAP C1D 16822 2 3 1 NAP C2A 16822 2 4 1 NAP C2B 16822 2 5 1 NAP C2D 16822 2 6 1 NAP C2N 16822 2 7 1 NAP C3B 16822 2 8 1 NAP C3D 16822 2 9 1 NAP C3N 16822 2 10 1 NAP C4A 16822 2 11 1 NAP C4B 16822 2 12 1 NAP C4D 16822 2 13 1 NAP C4N 16822 2 14 1 NAP C5A 16822 2 15 1 NAP C5B 16822 2 16 1 NAP C5D 16822 2 17 1 NAP C5N 16822 2 18 1 NAP C6A 16822 2 19 1 NAP C6N 16822 2 20 1 NAP C7N 16822 2 21 1 NAP C8A 16822 2 22 1 NAP H1B 16822 2 23 1 NAP H1D 16822 2 24 1 NAP H2A 16822 2 25 1 NAP H2B 16822 2 26 1 NAP H2D 16822 2 27 1 NAP H2N 16822 2 28 1 NAP H3B 16822 2 29 1 NAP H3D 16822 2 30 1 NAP H4B 16822 2 31 1 NAP H4D 16822 2 32 1 NAP H4N 16822 2 33 1 NAP H51A 16822 2 34 1 NAP H51N 16822 2 35 1 NAP H52A 16822 2 36 1 NAP H52N 16822 2 37 1 NAP H5N 16822 2 38 1 NAP H61A 16822 2 39 1 NAP H62A 16822 2 40 1 NAP H6N 16822 2 41 1 NAP H71N 16822 2 42 1 NAP H72N 16822 2 43 1 NAP H8A 16822 2 44 1 NAP HO2N 16822 2 45 1 NAP HO3A 16822 2 46 1 NAP HO3N 16822 2 47 1 NAP HOA2 16822 2 48 1 NAP HOP2 16822 2 49 1 NAP HOP3 16822 2 50 1 NAP N1A 16822 2 51 1 NAP N1N 16822 2 52 1 NAP N3A 16822 2 53 1 NAP N6A 16822 2 54 1 NAP N7A 16822 2 55 1 NAP N7N 16822 2 56 1 NAP N9A 16822 2 57 1 NAP O1A 16822 2 58 1 NAP O1N 16822 2 59 1 NAP O1X 16822 2 60 1 NAP O2A 16822 2 61 1 NAP O2B 16822 2 62 1 NAP O2D 16822 2 63 1 NAP O2N 16822 2 64 1 NAP O2X 16822 2 65 1 NAP O3 16822 2 66 1 NAP O3B 16822 2 67 1 NAP O3D 16822 2 68 1 NAP O3X 16822 2 69 1 NAP O4B 16822 2 70 1 NAP O4D 16822 2 71 1 NAP O5B 16822 2 72 1 NAP O5D 16822 2 73 1 NAP O7N 16822 2 74 1 NAP P2B 16822 2 75 1 NAP PA 16822 2 76 1 NAP PN 16822 2 stop_ save_ save_entity_N22 _Entity.Sf_category entity _Entity.Sf_framecode entity_N22 _Entity.Entry_ID 16822 _Entity.ID 3 _Entity.BMRB_code N22 _Entity.Name 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 N22 _Entity.Nonpolymer_comp_label $chem_comp_N22 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 312.366 _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 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine BMRB 16822 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine BMRB 16822 3 N22 'Three letter code' 16822 3 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 1 N22 $chem_comp_N22 16822 3 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 N22 C1 16822 3 2 1 N22 C10 16822 3 3 1 N22 C11 16822 3 4 1 N22 C13 16822 3 5 1 N22 C14 16822 3 6 1 N22 C15 16822 3 7 1 N22 C16 16822 3 8 1 N22 C17 16822 3 9 1 N22 C18 16822 3 10 1 N22 C2 16822 3 11 1 N22 C3 16822 3 12 1 N22 C4 16822 3 13 1 N22 C5 16822 3 14 1 N22 C6 16822 3 15 1 N22 C7 16822 3 16 1 N22 C8 16822 3 17 1 N22 C9 16822 3 18 1 N22 H11 16822 3 19 1 N22 H11A 16822 3 20 1 N22 H15 16822 3 21 1 N22 H16 16822 3 22 1 N22 H18 16822 3 23 1 N22 H2 16822 3 24 1 N22 H2A 16822 3 25 1 N22 H2B 16822 3 26 1 N22 H4 16822 3 27 1 N22 H4A 16822 3 28 1 N22 H4B 16822 3 29 1 N22 H7 16822 3 30 1 N22 H7A 16822 3 31 1 N22 H8 16822 3 32 1 N22 H8A 16822 3 33 1 N22 H8B 16822 3 34 1 N22 HN7 16822 3 35 1 N22 HN7A 16822 3 36 1 N22 HN8 16822 3 37 1 N22 HN8A 16822 3 38 1 N22 N2 16822 3 39 1 N22 N4 16822 3 40 1 N22 N7 16822 3 41 1 N22 N8 16822 3 42 1 N22 O10 16822 3 43 1 N22 O2 16822 3 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 16822 _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 $DHFR . 1392 organism . 'Bacillus anthracis' 'anthrax bacteria' . . Bacteria . Bacillus anthracis . . . . . . . . . . . . . . . . . . . . . 16822 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 16822 _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 $DHFR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'pET 41' . . . . . . 16822 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAP _Chem_comp.Entry_ID 16822 _Chem_comp.ID NAP _Chem_comp.Provenance PDB _Chem_comp.Name 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NAP _Chem_comp.PDB_code NAP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAP _Chem_comp.Number_atoms_all 76 _Chem_comp.Number_atoms_nh 48 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 '2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H28 N7 O17 P3' _Chem_comp.Formula_weight 743.405 _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 1D4O _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 16822 NAP c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16822 NAP InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 InChI InChI 1.03 16822 NAP NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O SMILES_CANONICAL CACTVS 3.341 16822 NAP NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O SMILES CACTVS 3.341 16822 NAP XJLXINKUBYWONI-NNYOXOHSSA-N InChIKey InChI 1.03 16822 NAP 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 '[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16822 NAP 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 PA PA PA AP . P . . R 0 . . . 1 no no . . . . 17.174 . 26.134 . 12.040 . -0.035 -0.972 0.719 1 . 16822 NAP O1A O1A O1A AO1 . O . . N 0 . . . 1 no no . . . . 16.048 . 25.314 . 12.500 . 0.490 -0.256 1.903 2 . 16822 NAP O2A O2A O2A AO2 . O . . N 0 . . . 1 no no . . . . 18.478 . 26.114 . 12.670 . -0.725 -2.349 1.187 3 . 16822 NAP O5B O5B O5B AO5* . O . . N 0 . . . 1 no no . . . . 17.317 . 25.889 . 10.437 . -1.126 -0.051 -0.026 4 . 16822 NAP C5B C5B C5B AC5* . C . . N 0 . . . 1 no no . . . . 17.813 . 26.990 . 9.495 . -2.109 0.297 0.952 5 . 16822 NAP C4B C4B C4B AC4* . C . . R 0 . . . 1 no no . . . . 17.962 . 26.155 . 8.345 . -3.181 1.177 0.307 6 . 16822 NAP O4B O4B O4B AO4* . O . . N 0 . . . 1 no no . . . . 17.859 . 27.351 . 7.294 . -3.920 0.416 -0.663 7 . 16822 NAP C3B C3B C3B AC3* . C . . R 0 . . . 1 no no . . . . 18.840 . 25.789 . 7.535 . -4.181 1.655 1.377 8 . 16822 NAP O3B O3B O3B AO3* . O . . N 0 . . . 1 no no . . . . 18.208 . 24.597 . 7.839 . -4.196 3.082 1.456 9 . 16822 NAP C2B C2B C2B AC2* . C . . R 0 . . . 1 no no . . . . 19.276 . 25.751 . 6.147 . -5.550 1.124 0.876 10 . 16822 NAP O2B O2B O2B AO2* . O . . N 0 . . . 1 no no . . . . 18.883 . 24.739 . 5.481 . -6.576 2.099 1.071 11 . 16822 NAP C1B C1B C1B AC1* . C . . R 0 . . . 1 no no . . . . 18.394 . 26.894 . 5.988 . -5.279 0.901 -0.633 12 . 16822 NAP N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 19.237 . 28.090 . 5.590 . -6.196 -0.101 -1.183 13 . 16822 NAP C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 20.466 . 28.637 . 6.011 . -5.978 -1.445 -1.249 14 . 16822 NAP N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 20.935 . 29.548 . 5.192 . -7.000 -2.036 -1.795 15 . 16822 NAP C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 20.003 . 29.624 . 4.173 . -7.938 -1.111 -2.114 16 . 16822 NAP C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 19.935 . 30.402 . 2.975 . -9.210 -1.158 -2.708 17 . 16822 NAP N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 20.889 . 31.262 . 2.635 . -9.759 -2.363 -3.112 18 . 16822 NAP N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 18.841 . 30.230 . 2.153 . -9.874 -0.019 -2.874 19 . 16822 NAP C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 17.867 . 29.350 . 2.480 . -9.358 1.135 -2.492 20 . 16822 NAP N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 17.859 . 28.574 . 3.579 . -8.171 1.227 -1.931 21 . 16822 NAP C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 18.962 . 28.758 . 4.395 . -7.435 0.141 -1.720 22 . 16822 NAP O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 16.458 . 27.566 . 12.208 . 1.175 -1.294 -0.293 23 . 16822 NAP PN PN PN NP . P . . N 0 . . . 1 no no . . . . 15.216 . 28.068 . 13.153 . 2.390 -1.858 0.599 24 . 16822 NAP O1N O1N O1N NO1 . O . . N 0 . . . 1 no no . . . . 13.983 . 27.417 . 12.642 . 2.142 -3.348 0.925 25 . 16822 NAP O2N O2N O2N NO2 . O . . N -1 . . . 1 no no . . . . 15.308 . 29.554 . 13.093 . 2.481 -1.051 1.914 26 . 16822 NAP O5D O5D O5D NO5* . O . . N 0 . . . 1 no no . . . . 15.487 . 27.658 . 14.685 . 3.770 -1.710 -0.218 27 . 16822 NAP C5D C5D C5D NC5* . C . . N 0 . . . 1 no no . . . . 16.599 . 28.169 . 15.475 . 4.818 -2.114 0.665 28 . 16822 NAP C4D C4D C4D NC4* . C . . R 0 . . . 1 no no . . . . 17.395 . 26.968 . 16.025 . 6.164 -1.997 -0.053 29 . 16822 NAP O4D O4D O4D NO4* . O . . N 0 . . . 1 no no . . . . 18.653 . 27.366 . 16.614 . 6.466 -0.613 -0.332 30 . 16822 NAP C3D C3D C3D NC3* . C . . S 0 . . . 1 no no . . . . 16.694 . 26.193 . 17.167 . 7.310 -2.474 0.866 31 . 16822 NAP O3D O3D O3D NO3* . O . . N 0 . . . 1 no no . . . . 17.085 . 24.806 . 17.287 . 7.670 -3.822 0.559 32 . 16822 NAP C2D C2D C2D NC2* . C . . R 0 . . . 1 no no . . . . 17.093 . 26.936 . 18.393 . 8.478 -1.513 0.540 33 . 16822 NAP O2D O2D O2D NO2* . O . . N 0 . . . 1 no no . . . . 16.979 . 26.205 . 19.588 . 9.595 -2.239 0.025 34 . 16822 NAP C1D C1D C1D NC1* . C . . R 0 . . . 1 no no . . . . 18.569 . 27.243 . 18.038 . 7.895 -0.568 -0.534 35 . 16822 NAP N1N N1N N1N NN1 . N . . N 1 . . . 1 yes no . . . . 19.125 . 28.361 . 18.811 . 8.395 0.795 -0.341 36 . 16822 NAP C2N C2N C2N NC2 . C . . N 0 . . . 1 yes no . . . . 18.555 . 29.641 . 18.667 . 9.364 1.237 -1.116 37 . 16822 NAP C3N C3N C3N NC3 . C . . N 0 . . . 1 yes no . . . . 19.141 . 30.683 . 19.465 . 9.869 2.527 -0.955 38 . 16822 NAP C7N C7N C7N NC7 . C . . N 0 . . . 1 no no . . . . 18.652 . 32.050 . 19.414 . 10.961 3.021 -1.820 39 . 16822 NAP O7N O7N O7N NO7 . O . . N 0 . . . 1 no no . . . . 19.161 . 32.943 . 20.102 . 11.430 2.299 -2.678 40 . 16822 NAP N7N N7N N7N NN7 . N . . N 0 . . . 1 no no . . . . 17.622 . 32.390 . 18.616 . 11.437 4.272 -1.658 41 . 16822 NAP C4N C4N C4N NC4 . C . . N 0 . . . 1 yes no . . . . 20.222 . 30.376 . 20.317 . 9.320 3.349 0.037 42 . 16822 NAP C5N C5N C5N NC5 . C . . N 0 . . . 1 yes no . . . . 20.746 . 29.139 . 20.435 . 8.300 2.840 0.821 43 . 16822 NAP C6N C6N C6N NC6 . C . . N 0 . . . 1 yes no . . . . 20.202 . 28.129 . 19.681 . 7.859 1.547 0.601 44 . 16822 NAP P2B P2B P2B AP2* . P . . N 0 . . . 1 no no . . . . 19.664 . 24.555 . 4.097 . -7.765 1.370 1.875 45 . 16822 NAP O1X O1X O1X AOP1 . O . . N 0 . . . 1 no no . . . . 21.117 . 24.360 . 4.404 . -7.226 0.774 3.119 46 . 16822 NAP O2X O2X O2X AOP2 . O . . N 0 . . . 1 no no . . . . 18.964 . 23.410 . 3.543 . -8.903 2.447 2.246 47 . 16822 NAP O3X O3X O3X AOP3 . O . . N 0 . . . 1 no no . . . . 19.391 . 25.798 . 3.381 . -8.402 0.211 0.957 48 . 16822 NAP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 19.207 . 26.645 . 12.372 . -1.053 -2.783 0.387 49 . 16822 NAP H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 17.176 . 27.899 . 9.389 . -2.570 -0.610 1.343 50 . 16822 NAP H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 18.702 . 27.579 . 9.819 . -1.633 0.843 1.767 51 . 16822 NAP H4B H4B H4B AH4* . H . . N 0 . . . 1 no no . . . . 17.494 . 25.243 . 8.784 . -2.714 2.037 -0.175 52 . 16822 NAP H3B H3B H3B AH3* . H . . N 0 . . . 1 no no . . . . 19.753 . 26.421 . 7.625 . -3.936 1.223 2.347 53 . 16822 NAP HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 no no . . . . 18.875 . 24.318 . 7.223 . -3.323 3.353 1.772 54 . 16822 NAP H2B H2B H2B AH2* . H . . N 0 . . . 1 no no . . . . 20.353 . 25.734 . 5.862 . -5.809 0.186 1.368 55 . 16822 NAP H1B H1B H1B AH1* . H . . N 0 . . . 1 no no . . . . 17.599 . 26.587 . 5.268 . -5.364 1.839 -1.182 56 . 16822 NAP H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 21.025 . 28.369 . 6.923 . -5.087 -1.946 -0.899 57 . 16822 NAP H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 20.840 . 31.816 . 1.780 . -9.265 -3.187 -2.985 58 . 16822 NAP H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 21.774 . 30.755 . 2.625 . -10.638 -2.382 -3.521 59 . 16822 NAP H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 17.008 . 29.257 . 1.793 . -9.932 2.037 -2.646 60 . 16822 NAP H51N H51N H51N NH51 . H . . N 0 . . . 0 no no . . . . 17.238 . 28.882 . 14.904 . 4.658 -3.148 0.970 61 . 16822 NAP H52N H52N H52N NH52 . H . . N 0 . . . 0 no no . . . . 16.269 . 28.869 . 16.277 . 4.819 -1.472 1.546 62 . 16822 NAP H4D H4D H4D NH4* . H . . N 0 . . . 1 no no . . . . 17.508 . 26.330 . 15.117 . 6.152 -2.577 -0.976 63 . 16822 NAP H3D H3D H3D NH3* . H . . N 0 . . . 1 no no . . . . 15.595 . 26.147 . 16.979 . 7.022 -2.385 1.913 64 . 16822 NAP HO3N HO3N HO3N NHO3 . H . . N 0 . . . 0 no no . . . . 16.654 . 24.330 . 17.987 . 8.387 -4.064 1.162 65 . 16822 NAP H2D H2D H2D NH2* . H . . N 0 . . . 1 no no . . . . 16.445 . 27.817 . 18.610 . 8.766 -0.948 1.427 66 . 16822 NAP HO2N HO2N HO2N NHO2 . H . . N 0 . . . 0 no no . . . . 17.233 . 26.679 . 20.370 . 9.874 -2.852 0.719 67 . 16822 NAP H1D H1D H1D NH1* . H . . N 0 . . . 1 no no . . . . 19.235 . 26.404 . 18.346 . 8.149 -0.927 -1.532 68 . 16822 NAP H2N H2N H2N NH2 . H . . N 0 . . . 1 no no . . . . 17.710 . 29.814 . 17.978 . 9.778 0.591 -1.876 69 . 16822 NAP H71N H71N H71N NH71 . H . . N 0 . . . 0 no no . . . . 17.202 . 31.653 . 18.048 . 12.153 4.595 -2.226 70 . 16822 NAP H72N H72N H72N NH72 . H . . N 0 . . . 0 no no . . . . 17.278 . 33.349 . 18.580 . 11.060 4.849 -0.976 71 . 16822 NAP H4N H4N H4N NH4 . H . . N 0 . . . 1 no no . . . . 20.691 . 31.159 . 20.935 . 9.684 4.355 0.187 72 . 16822 NAP H5N H5N H5N NH5 . H . . N 0 . . . 1 no no . . . . 21.589 . 28.959 . 21.123 . 7.853 3.445 1.596 73 . 16822 NAP H6N H6N H6N NH6 . H . . N 0 . . . 1 no no . . . . 20.635 . 27.119 . 19.775 . 7.063 1.146 1.211 74 . 16822 NAP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 19.427 . 23.300 . 2.721 . -9.594 1.970 2.725 75 . 16822 NAP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 19.854 . 25.688 . 2.559 . -8.740 0.640 0.160 76 . 16822 NAP 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 . DOUB PA O1A no N 1 . 16822 NAP 2 . SING PA O2A no N 2 . 16822 NAP 3 . SING PA O5B no N 3 . 16822 NAP 4 . SING PA O3 no N 4 . 16822 NAP 5 . SING O2A HOA2 no N 5 . 16822 NAP 6 . SING O5B C5B no N 6 . 16822 NAP 7 . SING C5B C4B no N 7 . 16822 NAP 8 . SING C5B H51A no N 8 . 16822 NAP 9 . SING C5B H52A no N 9 . 16822 NAP 10 . SING C4B O4B no N 10 . 16822 NAP 11 . SING C4B C3B no N 11 . 16822 NAP 12 . SING C4B H4B no N 12 . 16822 NAP 13 . SING O4B C1B no N 13 . 16822 NAP 14 . SING C3B O3B no N 14 . 16822 NAP 15 . SING C3B C2B no N 15 . 16822 NAP 16 . SING C3B H3B no N 16 . 16822 NAP 17 . SING O3B HO3A no N 17 . 16822 NAP 18 . SING C2B O2B no N 18 . 16822 NAP 19 . SING C2B C1B no N 19 . 16822 NAP 20 . SING C2B H2B no N 20 . 16822 NAP 21 . SING O2B P2B no N 21 . 16822 NAP 22 . SING C1B N9A no N 22 . 16822 NAP 23 . SING C1B H1B no N 23 . 16822 NAP 24 . SING N9A C8A yes N 24 . 16822 NAP 25 . SING N9A C4A yes N 25 . 16822 NAP 26 . DOUB C8A N7A yes N 26 . 16822 NAP 27 . SING C8A H8A no N 27 . 16822 NAP 28 . SING N7A C5A yes N 28 . 16822 NAP 29 . SING C5A C6A yes N 29 . 16822 NAP 30 . DOUB C5A C4A yes N 30 . 16822 NAP 31 . SING C6A N6A no N 31 . 16822 NAP 32 . DOUB C6A N1A yes N 32 . 16822 NAP 33 . SING N6A H61A no N 33 . 16822 NAP 34 . SING N6A H62A no N 34 . 16822 NAP 35 . SING N1A C2A yes N 35 . 16822 NAP 36 . DOUB C2A N3A yes N 36 . 16822 NAP 37 . SING C2A H2A no N 37 . 16822 NAP 38 . SING N3A C4A yes N 38 . 16822 NAP 39 . SING O3 PN no N 39 . 16822 NAP 40 . DOUB PN O1N no N 40 . 16822 NAP 41 . SING PN O2N no N 41 . 16822 NAP 42 . SING PN O5D no N 42 . 16822 NAP 43 . SING O5D C5D no N 43 . 16822 NAP 44 . SING C5D C4D no N 44 . 16822 NAP 45 . SING C5D H51N no N 45 . 16822 NAP 46 . SING C5D H52N no N 46 . 16822 NAP 47 . SING C4D O4D no N 47 . 16822 NAP 48 . SING C4D C3D no N 48 . 16822 NAP 49 . SING C4D H4D no N 49 . 16822 NAP 50 . SING O4D C1D no N 50 . 16822 NAP 51 . SING C3D O3D no N 51 . 16822 NAP 52 . SING C3D C2D no N 52 . 16822 NAP 53 . SING C3D H3D no N 53 . 16822 NAP 54 . SING O3D HO3N no N 54 . 16822 NAP 55 . SING C2D O2D no N 55 . 16822 NAP 56 . SING C2D C1D no N 56 . 16822 NAP 57 . SING C2D H2D no N 57 . 16822 NAP 58 . SING O2D HO2N no N 58 . 16822 NAP 59 . SING C1D N1N no N 59 . 16822 NAP 60 . SING C1D H1D no N 60 . 16822 NAP 61 . SING N1N C2N yes N 61 . 16822 NAP 62 . DOUB N1N C6N yes N 62 . 16822 NAP 63 . DOUB C2N C3N yes N 63 . 16822 NAP 64 . SING C2N H2N no N 64 . 16822 NAP 65 . SING C3N C7N no N 65 . 16822 NAP 66 . SING C3N C4N yes N 66 . 16822 NAP 67 . DOUB C7N O7N no N 67 . 16822 NAP 68 . SING C7N N7N no N 68 . 16822 NAP 69 . SING N7N H71N no N 69 . 16822 NAP 70 . SING N7N H72N no N 70 . 16822 NAP 71 . DOUB C4N C5N yes N 71 . 16822 NAP 72 . SING C4N H4N no N 72 . 16822 NAP 73 . SING C5N C6N yes N 73 . 16822 NAP 74 . SING C5N H5N no N 74 . 16822 NAP 75 . SING C6N H6N no N 75 . 16822 NAP 76 . DOUB P2B O1X no N 76 . 16822 NAP 77 . SING P2B O2X no N 77 . 16822 NAP 78 . SING P2B O3X no N 78 . 16822 NAP 79 . SING O2X HOP2 no N 79 . 16822 NAP 80 . SING O3X HOP3 no N 80 . 16822 NAP stop_ save_ save_chem_comp_N22 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_N22 _Chem_comp.Entry_ID 16822 _Chem_comp.ID N22 _Chem_comp.Provenance PDB _Chem_comp.Name 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code N22 _Chem_comp.PDB_code N22 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code N22 _Chem_comp.Number_atoms_all 43 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21) _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 yes _Chem_comp.Formula 'C17 H20 N4 O2' _Chem_comp.Formula_weight 312.366 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3CSE _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC SMILES 'OpenEye OEToolkits' 1.5.0 16822 N22 CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16822 N22 CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC SMILES CACTVS 3.341 16822 N22 CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC SMILES_CANONICAL CACTVS 3.341 16822 N22 InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21) InChI InChI 1.03 16822 N22 n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CC SMILES ACDLabs 10.04 16822 N22 NNFDQABYXZBKRK-UHFFFAOYSA-N InChIKey InChI 1.03 16822 N22 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 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine 'SYSTEMATIC NAME' ACDLabs 10.04 16822 N22 5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethyl-pyrimidine-2,4-diamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16822 N22 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 C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 28.941 . 6.377 . 37.521 . -3.568 1.470 2.763 1 . 16822 N22 C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 30.122 . 7.119 . 36.933 . -3.581 1.837 1.277 2 . 16822 N22 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 30.451 . 6.376 . 35.619 . -3.568 0.578 0.449 3 . 16822 N22 N4 N4 N4 N4 . N . . N 0 . . . 1 yes no . . . . 31.494 . 5.552 . 35.693 . -4.703 0.003 0.086 4 . 16822 N22 C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 31.985 . 4.923 . 34.590 . -4.707 -1.104 -0.643 5 . 16822 N22 N8 N8 N8 N8 . N . . N 0 . . . 1 no no . . . . 33.027 . 4.162 . 34.687 . -5.918 -1.669 -0.998 6 . 16822 N22 N2 N2 N2 N2 . N . . N 0 . . . 1 yes no . . . . 31.325 . 5.022 . 33.426 . -3.585 -1.685 -1.042 7 . 16822 N22 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 30.262 . 5.789 . 33.249 . -2.403 -1.173 -0.721 8 . 16822 N22 N7 N7 N7 N7 . N . . N 0 . . . 1 no no . . . . 29.626 . 5.858 . 32.030 . -1.235 -1.783 -1.140 9 . 16822 N22 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 29.791 . 6.540 . 34.374 . -2.360 0.007 0.048 10 . 16822 N22 C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 28.700 . 7.412 . 34.202 . -1.109 0.601 0.414 11 . 16822 N22 C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 27.789 . 8.144 . 34.072 . -0.084 1.089 0.714 12 . 16822 N22 C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 26.695 . 9.056 . 33.878 . 1.202 1.699 1.089 13 . 16822 N22 C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 26.343 . 9.799 . 35.207 . 2.332 0.877 0.525 14 . 16822 N22 C18 C18 C18 C18 . C . . N 0 . . . 1 yes no . . . . 26.954 . 10.993 . 35.698 . 2.939 -0.088 1.304 15 . 16822 N22 C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . 26.418 . 11.435 . 36.959 . 3.980 -0.845 0.785 16 . 16822 N22 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 26.793 . 12.573 . 37.650 . 4.578 -1.796 1.552 17 . 16822 N22 C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 27.705 . 13.467 . 36.934 . 5.642 -2.537 0.953 18 . 16822 N22 C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 25.384 . 10.719 . 37.561 . 4.410 -0.632 -0.516 19 . 16822 N22 C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 24.815 . 9.536 . 37.048 . 3.803 0.334 -1.295 20 . 16822 N22 C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 25.335 . 9.121 . 35.841 . 2.759 1.087 -0.778 21 . 16822 N22 O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . 24.928 . 8.055 . 35.154 . 2.158 2.034 -1.546 22 . 16822 N22 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 23.915 . 7.152 . 35.624 . 2.648 2.196 -2.878 23 . 16822 N22 H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 29.117 . 6.197 . 38.592 . -3.577 2.380 3.362 24 . 16822 N22 H8A H8A H8A H8A . H . . N 0 . . . 1 no no . . . . 28.030 . 6.980 . 37.395 . -4.448 0.872 2.997 25 . 16822 N22 H8B H8B H8B H8B . H . . N 0 . . . 1 no no . . . . 28.818 . 5.414 . 37.003 . -2.668 0.896 2.987 26 . 16822 N22 H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 29.867 . 8.171 . 36.737 . -4.480 2.411 1.053 27 . 16822 N22 H7A H7A H7A H7A . H . . N 0 . . . 1 no no . . . . 30.980 . 7.135 . 37.621 . -2.700 2.435 1.043 28 . 16822 N22 HN8 HN8 HN8 HN8 . H . . N 0 . . . 1 no no . . . . 33.383 . 3.966 . 33.773 . -6.748 -1.256 -0.714 29 . 16822 N22 HN8A HN8A HN8A HN8A . H . . N 0 . . . 0 no no . . . . 33.730 . 4.626 . 35.226 . -5.937 -2.480 -1.531 30 . 16822 N22 HN7 HN7 HN7 HN7 . H . . N 0 . . . 1 no no . . . . 28.636 . 5.875 . 32.170 . -1.274 -2.592 -1.672 31 . 16822 N22 HN7A HN7A HN7A HN7A . H . . N 0 . . . 0 no no . . . . 29.909 . 6.690 . 31.553 . -0.375 -1.401 -0.901 32 . 16822 N22 H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 26.979 . 9.799 . 33.118 . 1.254 2.712 0.689 33 . 16822 N22 H11A H11A H11A H11A . H . . N 0 . . . 0 no no . . . . 25.814 . 8.484 . 33.552 . 1.284 1.733 2.176 34 . 16822 N22 H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 27.742 . 11.514 . 35.174 . 2.604 -0.254 2.317 35 . 16822 N22 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 27.293 . 13.691 . 35.939 . 6.030 -3.260 1.670 36 . 16822 N22 H4A H4A H4A H4A . H . . N 0 . . . 1 no no . . . . 27.822 . 14.402 . 37.501 . 5.270 -3.062 0.073 37 . 16822 N22 H4B H4B H4B H4B . H . . N 0 . . . 1 no no . . . . 28.685 . 12.979 . 36.824 . 6.440 -1.854 0.658 38 . 16822 N22 H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 24.989 . 11.100 . 38.491 . 5.220 -1.220 -0.920 39 . 16822 N22 H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 24.032 . 8.997 . 37.561 . 4.138 0.500 -2.308 40 . 16822 N22 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 24.092 . 6.921 . 36.685 . 3.703 2.471 -2.847 41 . 16822 N22 H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 22.926 . 7.620 . 35.511 . 2.533 1.260 -3.424 42 . 16822 N22 H2B H2B H2B H2B . H . . N 0 . . . 1 no no . . . . 23.951 . 6.223 . 35.036 . 2.084 2.981 -3.381 43 . 16822 N22 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 C8 C7 no N 1 . 16822 N22 2 . SING C7 C5 no N 2 . 16822 N22 3 . DOUB C5 N4 yes N 3 . 16822 N22 4 . SING C5 C6 yes N 4 . 16822 N22 5 . SING N4 C3 yes N 5 . 16822 N22 6 . SING C3 N8 no N 6 . 16822 N22 7 . DOUB C3 N2 yes N 7 . 16822 N22 8 . SING N2 C1 yes N 8 . 16822 N22 9 . SING C1 N7 no N 9 . 16822 N22 10 . DOUB C1 C6 yes N 10 . 16822 N22 11 . SING C6 C9 no N 11 . 16822 N22 12 . TRIP C9 C10 no N 12 . 16822 N22 13 . SING C10 C11 no N 13 . 16822 N22 14 . SING C11 C13 no N 14 . 16822 N22 15 . DOUB C13 C18 yes N 15 . 16822 N22 16 . SING C13 C14 yes N 16 . 16822 N22 17 . SING C18 C17 yes N 17 . 16822 N22 18 . SING C17 O2 no N 18 . 16822 N22 19 . DOUB C17 C16 yes N 19 . 16822 N22 20 . SING O2 C4 no N 20 . 16822 N22 21 . SING C16 C15 yes N 21 . 16822 N22 22 . DOUB C15 C14 yes N 22 . 16822 N22 23 . SING C14 O10 no N 23 . 16822 N22 24 . SING O10 C2 no N 24 . 16822 N22 25 . SING C8 H8 no N 25 . 16822 N22 26 . SING C8 H8A no N 26 . 16822 N22 27 . SING C8 H8B no N 27 . 16822 N22 28 . SING C7 H7 no N 28 . 16822 N22 29 . SING C7 H7A no N 29 . 16822 N22 30 . SING N8 HN8 no N 30 . 16822 N22 31 . SING N8 HN8A no N 31 . 16822 N22 32 . SING N7 HN7 no N 32 . 16822 N22 33 . SING N7 HN7A no N 33 . 16822 N22 34 . SING C11 H11 no N 34 . 16822 N22 35 . SING C11 H11A no N 35 . 16822 N22 36 . SING C18 H18 no N 36 . 16822 N22 37 . SING C4 H4 no N 37 . 16822 N22 38 . SING C4 H4A no N 38 . 16822 N22 39 . SING C4 H4B no N 39 . 16822 N22 40 . SING C16 H16 no N 40 . 16822 N22 41 . SING C15 H15 no N 41 . 16822 N22 42 . SING C2 H2 no N 42 . 16822 N22 43 . SING C2 H2A no N 43 . 16822 N22 44 . SING C2 H2B no N 44 . 16822 N22 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16822 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DHFR '[U-100% 13C; U-100% 15N]' . . 1 $DHFR . . 1 . . mM . . . . 16822 1 2 UCP120B 'natural abundance' . . 3 $entity_N22 . . 2 . . mM . . . . 16822 1 3 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' 'natural abundance' . . 2 $entity_NAP . . 2 . . mM . . . . 16822 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 16822 1 5 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 16822 1 6 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 16822 1 7 TES 'natural abundance' . . . . . . 20 . . mM . . . . 16822 1 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16822 1 9 D2O 'natural abundance' . . . . . . 5 . . % . . . . 16822 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16822 _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 7 . pH 16822 1 pressure 1 . atm 16822 1 temperature 298 . K 16822 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16822 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.20 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16822 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16822 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16822 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16822 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16822 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16822 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16822 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16822 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 500 . . . 16822 1 2 spectrometer_2 Varian INOVA . 600 . . . 16822 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 16822 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16822 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16822 1 3 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16822 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16822 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16822 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16822 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16822 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16822 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16822 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16822 _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 C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.25144954 . . . . . . . . . 16822 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 16822 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.10132900 . . . . . . . . . 16822 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16822 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16822 1 2 '3D HNCACB' . . . 16822 1 3 '3D HCCH-TOCSY' . . . 16822 1 4 '3D HNCA' . . . 16822 1 6 '3D HBHA(CO)NH' . . . 16822 1 7 '3D C(CO)NH' . . . 16822 1 8 '3D 1H-15N NOESY' . . . 16822 1 9 '3D 1H-13C NOESY' . . . 16822 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 3.965 0.020 . 1 . . . . 1 M HA . 16822 1 2 . 1 1 1 1 MET C C 13 171.317 0.300 . 1 . . . . 1 M C . 16822 1 3 . 1 1 1 1 MET CA C 13 55.358 0.300 . 1 . . . . 1 M CA . 16822 1 4 . 1 1 1 1 MET CB C 13 33.653 0.300 . 1 . . . . 1 M CB . 16822 1 5 . 1 1 1 1 MET CG C 13 30.239 0.300 . 1 . . . . 1 M CG . 16822 1 6 . 1 1 2 2 ILE H H 1 8.168 0.020 . 1 . . . . 2 I H . 16822 1 7 . 1 1 2 2 ILE HA H 1 4.362 0.020 . 1 . . . . 2 I HA . 16822 1 8 . 1 1 2 2 ILE HB H 1 1.713 0.020 . 1 . . . . 2 I HB . 16822 1 9 . 1 1 2 2 ILE HG12 H 1 1.119 0.020 . 2 . . . . 2 I HG12 . 16822 1 10 . 1 1 2 2 ILE HG13 H 1 1.606 0.020 . 2 . . . . 2 I HG13 . 16822 1 11 . 1 1 2 2 ILE C C 13 174.782 0.300 . 1 . . . . 2 I C . 16822 1 12 . 1 1 2 2 ILE CA C 13 55.602 0.300 . 1 . . . . 2 I CA . 16822 1 13 . 1 1 2 2 ILE CB C 13 39.600 0.300 . 1 . . . . 2 I CB . 16822 1 14 . 1 1 2 2 ILE CD1 C 13 13.080 0.300 . 1 . . . . 2 I CD1 . 16822 1 15 . 1 1 2 2 ILE CG1 C 13 27.213 0.300 . 1 . . . . 2 I CG1 . 16822 1 16 . 1 1 2 2 ILE CG2 C 13 17.314 0.300 . 1 . . . . 2 I CG2 . 16822 1 17 . 1 1 2 2 ILE N N 15 127.561 0.300 . 1 . . . . 2 I N . 16822 1 18 . 1 1 3 3 VAL H H 1 10.034 0.020 . 1 . . . . 3 V H . 16822 1 19 . 1 1 3 3 VAL HA H 1 4.110 0.020 . 1 . . . . 3 V HA . 16822 1 20 . 1 1 3 3 VAL HB H 1 2.660 0.020 . 1 . . . . 3 V HB . 16822 1 21 . 1 1 3 3 VAL C C 13 175.029 0.300 . 1 . . . . 3 V C . 16822 1 22 . 1 1 3 3 VAL CA C 13 62.590 0.300 . 1 . . . . 3 V CA . 16822 1 23 . 1 1 3 3 VAL CB C 13 31.130 0.300 . 1 . . . . 3 V CB . 16822 1 24 . 1 1 3 3 VAL CG1 C 13 21.700 0.300 . 2 . . . . 3 V CG1 . 16822 1 25 . 1 1 3 3 VAL N N 15 129.144 0.300 . 1 . . . . 3 V N . 16822 1 26 . 1 1 4 4 SER H H 1 8.930 0.020 . 1 . . . . 4 S H . 16822 1 27 . 1 1 4 4 SER HA H 1 5.977 0.020 . 1 . . . . 4 S HA . 16822 1 28 . 1 1 4 4 SER HB2 H 1 3.252 0.020 . 2 . . . . 4 S HB2 . 16822 1 29 . 1 1 4 4 SER HB3 H 1 3.672 0.020 . 2 . . . . 4 S HB3 . 16822 1 30 . 1 1 4 4 SER C C 13 174.762 0.300 . 1 . . . . 4 S C . 16822 1 31 . 1 1 4 4 SER CA C 13 56.400 0.300 . 1 . . . . 4 S CA . 16822 1 32 . 1 1 4 4 SER CB C 13 64.090 0.300 . 1 . . . . 4 S CB . 16822 1 33 . 1 1 4 4 SER N N 15 127.470 0.300 . 1 . . . . 4 S N . 16822 1 34 . 1 1 5 5 PHE H H 1 9.295 0.020 . 1 . . . . 5 F H . 16822 1 35 . 1 1 5 5 PHE HA H 1 5.795 0.020 . 1 . . . . 5 F HA . 16822 1 36 . 1 1 5 5 PHE HB2 H 1 3.584 0.020 . 2 . . . . 5 F HB2 . 16822 1 37 . 1 1 5 5 PHE HB3 H 1 3.008 0.020 . 2 . . . . 5 F HB3 . 16822 1 38 . 1 1 5 5 PHE HD1 H 1 7.171 0.020 . 3 . . . . 5 F HD1 . 16822 1 39 . 1 1 5 5 PHE HD2 H 1 7.171 0.020 . 3 . . . . 5 F HD2 . 16822 1 40 . 1 1 5 5 PHE HE1 H 1 7.271 0.020 . 3 . . . . 5 F HE1 . 16822 1 41 . 1 1 5 5 PHE HE2 H 1 7.271 0.020 . 3 . . . . 5 F HE2 . 16822 1 42 . 1 1 5 5 PHE C C 13 175.369 0.300 . 1 . . . . 5 F C . 16822 1 43 . 1 1 5 5 PHE CA C 13 53.800 0.300 . 1 . . . . 5 F CA . 16822 1 44 . 1 1 5 5 PHE CB C 13 40.471 0.300 . 1 . . . . 5 F CB . 16822 1 45 . 1 1 5 5 PHE N N 15 123.840 0.300 . 1 . . . . 5 F N . 16822 1 46 . 1 1 6 6 MET H H 1 8.901 0.020 . 1 . . . . 6 M H . 16822 1 47 . 1 1 6 6 MET HA H 1 6.109 0.020 . 1 . . . . 6 M HA . 16822 1 48 . 1 1 6 6 MET HB2 H 1 2.135 0.020 . 2 . . . . 6 M HB2 . 16822 1 49 . 1 1 6 6 MET HB3 H 1 2.356 0.020 . 2 . . . . 6 M HB3 . 16822 1 50 . 1 1 6 6 MET HG2 H 1 2.902 0.020 . 2 . . . . 6 M HG2 . 16822 1 51 . 1 1 6 6 MET HG3 H 1 2.864 0.020 . 2 . . . . 6 M HG3 . 16822 1 52 . 1 1 6 6 MET C C 13 174.696 0.300 . 1 . . . . 6 M C . 16822 1 53 . 1 1 6 6 MET CA C 13 54.500 0.300 . 1 . . . . 6 M CA . 16822 1 54 . 1 1 6 6 MET CB C 13 35.523 0.300 . 1 . . . . 6 M CB . 16822 1 55 . 1 1 6 6 MET CG C 13 31.865 0.300 . 1 . . . . 6 M CG . 16822 1 56 . 1 1 6 6 MET N N 15 122.335 0.300 . 1 . . . . 6 M N . 16822 1 57 . 1 1 7 7 VAL H H 1 9.179 0.020 . 1 . . . . 7 V H . 16822 1 58 . 1 1 7 7 VAL HA H 1 4.743 0.020 . 1 . . . . 7 V HA . 16822 1 59 . 1 1 7 7 VAL HB H 1 1.482 0.020 . 1 . . . . 7 V HB . 16822 1 60 . 1 1 7 7 VAL C C 13 171.264 0.300 . 1 . . . . 7 V C . 16822 1 61 . 1 1 7 7 VAL CA C 13 60.561 0.300 . 1 . . . . 7 V CA . 16822 1 62 . 1 1 7 7 VAL CB C 13 36.011 0.300 . 1 . . . . 7 V CB . 16822 1 63 . 1 1 7 7 VAL CG1 C 13 22.273 0.300 . 2 . . . . 7 V CG1 . 16822 1 64 . 1 1 7 7 VAL CG2 C 13 18.771 0.300 . 2 . . . . 7 V CG2 . 16822 1 65 . 1 1 7 7 VAL N N 15 133.338 0.300 . 1 . . . . 7 V N . 16822 1 66 . 1 1 8 8 ALA H H 1 9.578 0.020 . 1 . . . . 8 A H . 16822 1 67 . 1 1 8 8 ALA HA H 1 5.363 0.020 . 1 . . . . 8 A HA . 16822 1 68 . 1 1 8 8 ALA HB1 H 1 1.270 0.020 . 1 . . . . 8 A QB . 16822 1 69 . 1 1 8 8 ALA HB2 H 1 1.270 0.020 . 1 . . . . 8 A QB . 16822 1 70 . 1 1 8 8 ALA HB3 H 1 1.270 0.020 . 1 . . . . 8 A QB . 16822 1 71 . 1 1 8 8 ALA C C 13 174.359 0.300 . 1 . . . . 8 A C . 16822 1 72 . 1 1 8 8 ALA CA C 13 50.399 0.300 . 1 . . . . 8 A CA . 16822 1 73 . 1 1 8 8 ALA CB C 13 20.484 0.300 . 1 . . . . 8 A CB . 16822 1 74 . 1 1 8 8 ALA N N 15 131.237 0.300 . 1 . . . . 8 A N . 16822 1 75 . 1 1 9 9 MET H H 1 9.069 0.020 . 1 . . . . 9 M H . 16822 1 76 . 1 1 9 9 MET HA H 1 5.725 0.020 . 1 . . . . 9 M HA . 16822 1 77 . 1 1 9 9 MET HB2 H 1 1.597 0.020 . 2 . . . . 9 M HB2 . 16822 1 78 . 1 1 9 9 MET HB3 H 1 1.801 0.020 . 2 . . . . 9 M HB3 . 16822 1 79 . 1 1 9 9 MET HG2 H 1 2.189 0.020 . 2 . . . . 9 M HG2 . 16822 1 80 . 1 1 9 9 MET HG3 H 1 2.589 0.020 . 2 . . . . 9 M HG3 . 16822 1 81 . 1 1 9 9 MET C C 13 172.940 0.300 . 1 . . . . 9 M C . 16822 1 82 . 1 1 9 9 MET CA C 13 52.757 0.300 . 1 . . . . 9 M CA . 16822 1 83 . 1 1 9 9 MET CB C 13 37.880 0.300 . 1 . . . . 9 M CB . 16822 1 84 . 1 1 9 9 MET CG C 13 30.158 0.300 . 1 . . . . 9 M CG . 16822 1 85 . 1 1 9 9 MET N N 15 116.776 0.300 . 1 . . . . 9 M N . 16822 1 86 . 1 1 10 10 ASP H H 1 8.059 0.020 . 1 . . . . 10 D H . 16822 1 87 . 1 1 10 10 ASP HA H 1 5.349 0.020 . 1 . . . . 10 D HA . 16822 1 88 . 1 1 10 10 ASP HB2 H 1 4.278 0.020 . 2 . . . . 10 D HB2 . 16822 1 89 . 1 1 10 10 ASP HB3 H 1 2.657 0.020 . 2 . . . . 10 D HB3 . 16822 1 90 . 1 1 10 10 ASP C C 13 179.361 0.300 . 1 . . . . 10 D C . 16822 1 91 . 1 1 10 10 ASP CA C 13 51.863 0.300 . 1 . . . . 10 D CA . 16822 1 92 . 1 1 10 10 ASP CB C 13 41.620 0.300 . 1 . . . . 10 D CB . 16822 1 93 . 1 1 10 10 ASP N N 15 121.793 0.300 . 1 . . . . 10 D N . 16822 1 94 . 1 1 11 11 GLU H H 1 7.493 0.020 . 1 . . . . 11 E H . 16822 1 95 . 1 1 11 11 GLU HA H 1 4.095 0.020 . 1 . . . . 11 E HA . 16822 1 96 . 1 1 11 11 GLU C C 13 176.932 0.300 . 1 . . . . 11 E C . 16822 1 97 . 1 1 11 11 GLU CA C 13 58.800 0.300 . 1 . . . . 11 E CA . 16822 1 98 . 1 1 11 11 GLU CB C 13 30.234 0.300 . 1 . . . . 11 E CB . 16822 1 99 . 1 1 11 11 GLU CG C 13 35.360 0.300 . 1 . . . . 11 E CG . 16822 1 100 . 1 1 11 11 GLU N N 15 114.495 0.300 . 1 . . . . 11 E N . 16822 1 101 . 1 1 12 12 ASN H H 1 9.152 0.020 . 1 . . . . 12 N H . 16822 1 102 . 1 1 12 12 ASN HA H 1 5.123 0.020 . 1 . . . . 12 N HA . 16822 1 103 . 1 1 12 12 ASN HB2 H 1 3.059 0.020 . 2 . . . . 12 N HB2 . 16822 1 104 . 1 1 12 12 ASN HB3 H 1 3.144 0.020 . 2 . . . . 12 N HB3 . 16822 1 105 . 1 1 12 12 ASN HD21 H 1 7.204 0.020 . 2 . . . . 12 N HD21 . 16822 1 106 . 1 1 12 12 ASN HD22 H 1 6.766 0.020 . 2 . . . . 12 N HD22 . 16822 1 107 . 1 1 12 12 ASN C C 13 174.001 0.300 . 1 . . . . 12 N C . 16822 1 108 . 1 1 12 12 ASN CA C 13 52.594 0.300 . 1 . . . . 12 N CA . 16822 1 109 . 1 1 12 12 ASN CB C 13 39.766 0.300 . 1 . . . . 12 N CB . 16822 1 110 . 1 1 12 12 ASN N N 15 118.635 0.300 . 1 . . . . 12 N N . 16822 1 111 . 1 1 12 12 ASN ND2 N 15 111.578 0.300 . 1 . . . . 12 N ND2 . 16822 1 112 . 1 1 13 13 ARG H H 1 8.018 0.020 . 1 . . . . 13 R H . 16822 1 113 . 1 1 13 13 ARG HA H 1 4.094 0.020 . 1 . . . . 13 R HA . 16822 1 114 . 1 1 13 13 ARG C C 13 175.211 0.300 . 1 . . . . 13 R C . 16822 1 115 . 1 1 13 13 ARG CA C 13 58.447 0.300 . 1 . . . . 13 R CA . 16822 1 116 . 1 1 13 13 ARG CB C 13 27.963 0.300 . 1 . . . . 13 R CB . 16822 1 117 . 1 1 13 13 ARG CD C 13 43.571 0.300 . 1 . . . . 13 R CD . 16822 1 118 . 1 1 13 13 ARG N N 15 109.398 0.300 . 1 . . . . 13 R N . 16822 1 119 . 1 1 14 14 VAL H H 1 9.189 0.020 . 1 . . . . 14 V H . 16822 1 120 . 1 1 14 14 VAL HA H 1 3.525 0.020 . 1 . . . . 14 V HA . 16822 1 121 . 1 1 14 14 VAL HB H 1 2.366 0.020 . 1 . . . . 14 V HB . 16822 1 122 . 1 1 14 14 VAL C C 13 177.413 0.300 . 1 . . . . 14 V C . 16822 1 123 . 1 1 14 14 VAL CA C 13 64.849 0.300 . 1 . . . . 14 V CA . 16822 1 124 . 1 1 14 14 VAL CB C 13 32.017 0.300 . 1 . . . . 14 V CB . 16822 1 125 . 1 1 14 14 VAL CG1 C 13 23.313 0.300 . 2 . . . . 14 V CG1 . 16822 1 126 . 1 1 14 14 VAL CG2 C 13 24.896 0.300 . 2 . . . . 14 V CG2 . 16822 1 127 . 1 1 14 14 VAL N N 15 123.394 0.300 . 1 . . . . 14 V N . 16822 1 128 . 1 1 15 15 ILE H H 1 8.460 0.020 . 1 . . . . 15 I H . 16822 1 129 . 1 1 15 15 ILE HA H 1 5.010 0.020 . 1 . . . . 15 I HA . 16822 1 130 . 1 1 15 15 ILE HB H 1 2.406 0.020 . 1 . . . . 15 I HB . 16822 1 131 . 1 1 15 15 ILE HD11 H 1 1.055 0.020 . 1 . . . . 15 I QD1 . 16822 1 132 . 1 1 15 15 ILE HD12 H 1 1.055 0.020 . 1 . . . . 15 I QD1 . 16822 1 133 . 1 1 15 15 ILE HD13 H 1 1.055 0.020 . 1 . . . . 15 I QD1 . 16822 1 134 . 1 1 15 15 ILE HG12 H 1 1.015 0.020 . 2 . . . . 15 I HG12 . 16822 1 135 . 1 1 15 15 ILE HG13 H 1 0.711 0.020 . 2 . . . . 15 I HG13 . 16822 1 136 . 1 1 15 15 ILE HG21 H 1 1.095 0.020 . 1 . . . . 15 I QG2 . 16822 1 137 . 1 1 15 15 ILE HG22 H 1 1.095 0.020 . 1 . . . . 15 I QG2 . 16822 1 138 . 1 1 15 15 ILE HG23 H 1 1.095 0.020 . 1 . . . . 15 I QG2 . 16822 1 139 . 1 1 15 15 ILE C C 13 175.133 0.300 . 1 . . . . 15 I C . 16822 1 140 . 1 1 15 15 ILE CA C 13 60.236 0.300 . 1 . . . . 15 I CA . 16822 1 141 . 1 1 15 15 ILE CB C 13 40.157 0.300 . 1 . . . . 15 I CB . 16822 1 142 . 1 1 15 15 ILE CD1 C 13 13.770 0.300 . 1 . . . . 15 I CD1 . 16822 1 143 . 1 1 15 15 ILE CG1 C 13 28.600 0.300 . 1 . . . . 15 I CG1 . 16822 1 144 . 1 1 15 15 ILE CG2 C 13 17.801 0.300 . 1 . . . . 15 I CG2 . 16822 1 145 . 1 1 15 15 ILE N N 15 113.677 0.300 . 1 . . . . 15 I N . 16822 1 146 . 1 1 16 16 GLY H H 1 7.157 0.020 . 1 . . . . 16 G H . 16822 1 147 . 1 1 16 16 GLY HA2 H 1 3.903 0.020 . 2 . . . . 16 G HA2 . 16822 1 148 . 1 1 16 16 GLY HA3 H 1 3.140 0.020 . 2 . . . . 16 G HA3 . 16822 1 149 . 1 1 16 16 GLY C C 13 175.817 0.300 . 1 . . . . 16 G C . 16822 1 150 . 1 1 16 16 GLY CA C 13 45.478 0.300 . 1 . . . . 16 G CA . 16822 1 151 . 1 1 16 16 GLY N N 15 105.005 0.300 . 1 . . . . 16 G N . 16822 1 152 . 1 1 17 17 LYS H H 1 8.425 0.020 . 1 . . . . 17 K H . 16822 1 153 . 1 1 17 17 LYS HA H 1 4.362 0.020 . 1 . . . . 17 K HA . 16822 1 154 . 1 1 17 17 LYS HB2 H 1 1.417 0.020 . 2 . . . . 17 K HB2 . 16822 1 155 . 1 1 17 17 LYS HB3 H 1 1.860 0.020 . 2 . . . . 17 K HB3 . 16822 1 156 . 1 1 17 17 LYS HD2 H 1 1.616 0.020 . 2 . . . . 17 K HD2 . 16822 1 157 . 1 1 17 17 LYS HD3 H 1 1.383 0.020 . 2 . . . . 17 K HD3 . 16822 1 158 . 1 1 17 17 LYS HE2 H 1 2.940 0.020 . 2 . . . . 17 K HE2 . 16822 1 159 . 1 1 17 17 LYS HE3 H 1 2.917 0.020 . 2 . . . . 17 K HE3 . 16822 1 160 . 1 1 17 17 LYS HG2 H 1 1.228 0.020 . 2 . . . . 17 K HG2 . 16822 1 161 . 1 1 17 17 LYS HG3 H 1 1.162 0.020 . 2 . . . . 17 K HG3 . 16822 1 162 . 1 1 17 17 LYS C C 13 175.329 0.300 . 1 . . . . 17 K C . 16822 1 163 . 1 1 17 17 LYS CA C 13 55.683 0.300 . 1 . . . . 17 K CA . 16822 1 164 . 1 1 17 17 LYS CB C 13 35.510 0.300 . 1 . . . . 17 K CB . 16822 1 165 . 1 1 17 17 LYS CD C 13 28.532 0.300 . 1 . . . . 17 K CD . 16822 1 166 . 1 1 17 17 LYS CE C 13 42.108 0.300 . 1 . . . . 17 K CE . 16822 1 167 . 1 1 17 17 LYS CG C 13 25.036 0.300 . 1 . . . . 17 K CG . 16822 1 168 . 1 1 17 17 LYS N N 15 120.771 0.300 . 1 . . . . 17 K N . 16822 1 169 . 1 1 18 18 ASP H H 1 10.411 0.020 . 1 . . . . 18 D H . 16822 1 170 . 1 1 18 18 ASP HA H 1 4.262 0.020 . 1 . . . . 18 D HA . 16822 1 171 . 1 1 18 18 ASP HB2 H 1 2.489 0.020 . 2 . . . . 18 D HB2 . 16822 1 172 . 1 1 18 18 ASP HB3 H 1 2.821 0.020 . 2 . . . . 18 D HB3 . 16822 1 173 . 1 1 18 18 ASP C C 13 175.050 0.300 . 1 . . . . 18 D C . 16822 1 174 . 1 1 18 18 ASP CA C 13 55.846 0.300 . 1 . . . . 18 D CA . 16822 1 175 . 1 1 18 18 ASP CB C 13 39.181 0.300 . 1 . . . . 18 D CB . 16822 1 176 . 1 1 18 18 ASP N N 15 131.514 0.300 . 1 . . . . 18 D N . 16822 1 177 . 1 1 19 19 ASN H H 1 9.620 0.020 . 1 . . . . 19 N H . 16822 1 178 . 1 1 19 19 ASN HA H 1 4.140 0.020 . 1 . . . . 19 N HA . 16822 1 179 . 1 1 19 19 ASN HB2 H 1 3.034 0.020 . 2 . . . . 19 N HB2 . 16822 1 180 . 1 1 19 19 ASN HB3 H 1 2.782 0.020 . 2 . . . . 19 N HB3 . 16822 1 181 . 1 1 19 19 ASN C C 13 177.927 0.300 . 1 . . . . 19 N C . 16822 1 182 . 1 1 19 19 ASN CA C 13 54.464 0.300 . 1 . . . . 19 N CA . 16822 1 183 . 1 1 19 19 ASN CB C 13 37.880 0.300 . 1 . . . . 19 N CB . 16822 1 184 . 1 1 19 19 ASN N N 15 112.511 0.300 . 1 . . . . 19 N N . 16822 1 185 . 1 1 23 23 TRP H H 1 10.030 0.020 . 1 . . . . 23 W H . 16822 1 186 . 1 1 23 23 TRP HE1 H 1 9.849 0.020 . 1 . . . . 23 W HE1 . 16822 1 187 . 1 1 23 23 TRP HZ3 H 1 6.556 0.020 . 1 . . . . 23 W HZ3 . 16822 1 188 . 1 1 23 23 TRP NE1 N 15 129.962 0.300 . 1 . . . . 23 W NE1 . 16822 1 189 . 1 1 26 26 PRO HA H 1 4.334 0.020 . 1 . . . . 26 P HA . 16822 1 190 . 1 1 26 26 PRO HB2 H 1 2.087 0.020 . 2 . . . . 26 P HB2 . 16822 1 191 . 1 1 26 26 PRO HB3 H 1 2.471 0.020 . 2 . . . . 26 P HB3 . 16822 1 192 . 1 1 26 26 PRO HD2 H 1 4.099 0.020 . 2 . . . . 26 P HD2 . 16822 1 193 . 1 1 26 26 PRO HD3 H 1 3.410 0.020 . 2 . . . . 26 P HD3 . 16822 1 194 . 1 1 26 26 PRO HG2 H 1 2.020 0.020 . 2 . . . . 26 P HG2 . 16822 1 195 . 1 1 26 26 PRO HG3 H 1 2.113 0.020 . 2 . . . . 26 P HG3 . 16822 1 196 . 1 1 26 26 PRO C C 13 179.758 0.300 . 1 . . . . 26 P C . 16822 1 197 . 1 1 26 26 PRO CA C 13 65.438 0.300 . 1 . . . . 26 P CA . 16822 1 198 . 1 1 26 26 PRO CB C 13 31.621 0.300 . 1 . . . . 26 P CB . 16822 1 199 . 1 1 26 26 PRO CD C 13 50.887 0.300 . 1 . . . . 26 P CD . 16822 1 200 . 1 1 26 26 PRO CG C 13 27.879 0.300 . 1 . . . . 26 P CG . 16822 1 201 . 1 1 27 27 SER H H 1 10.114 0.020 . 1 . . . . 27 S H . 16822 1 202 . 1 1 27 27 SER HA H 1 4.196 0.020 . 1 . . . . 27 S HA . 16822 1 203 . 1 1 27 27 SER C C 13 177.175 0.300 . 1 . . . . 27 S C . 16822 1 204 . 1 1 27 27 SER CA C 13 61.780 0.300 . 1 . . . . 27 S CA . 16822 1 205 . 1 1 27 27 SER CB C 13 62.473 0.300 . 1 . . . . 27 S CB . 16822 1 206 . 1 1 27 27 SER N N 15 115.439 0.300 . 1 . . . . 27 S N . 16822 1 207 . 1 1 28 28 GLU H H 1 7.217 0.020 . 1 . . . . 28 E H . 16822 1 208 . 1 1 28 28 GLU HA H 1 5.010 0.020 . 1 . . . . 28 E HA . 16822 1 209 . 1 1 28 28 GLU HB2 H 1 2.661 0.020 . 2 . . . . 28 E HB2 . 16822 1 210 . 1 1 28 28 GLU HB3 H 1 1.500 0.020 . 2 . . . . 28 E HB3 . 16822 1 211 . 1 1 28 28 GLU HG2 H 1 2.965 0.020 . 2 . . . . 28 E HG2 . 16822 1 212 . 1 1 28 28 GLU HG3 H 1 2.682 0.020 . 2 . . . . 28 E HG3 . 16822 1 213 . 1 1 28 28 GLU C C 13 179.173 0.300 . 1 . . . . 28 E C . 16822 1 214 . 1 1 28 28 GLU CA C 13 59.179 0.300 . 1 . . . . 28 E CA . 16822 1 215 . 1 1 28 28 GLU CB C 13 31.621 0.300 . 1 . . . . 28 E CB . 16822 1 216 . 1 1 28 28 GLU CG C 13 38.775 0.300 . 1 . . . . 28 E CG . 16822 1 217 . 1 1 28 28 GLU N N 15 125.307 0.300 . 1 . . . . 28 E N . 16822 1 218 . 1 1 29 29 LEU H H 1 7.381 0.020 . 1 . . . . 29 L H . 16822 1 219 . 1 1 29 29 LEU HA H 1 4.061 0.020 . 1 . . . . 29 L HA . 16822 1 220 . 1 1 29 29 LEU HB2 H 1 1.609 0.020 . 2 . . . . 29 L HB2 . 16822 1 221 . 1 1 29 29 LEU HB3 H 1 1.938 0.020 . 2 . . . . 29 L HB3 . 16822 1 222 . 1 1 29 29 LEU HD11 H 1 0.892 0.020 . 1 . . . . 29 L QD1 . 16822 1 223 . 1 1 29 29 LEU HD12 H 1 0.892 0.020 . 1 . . . . 29 L QD1 . 16822 1 224 . 1 1 29 29 LEU HD13 H 1 0.892 0.020 . 1 . . . . 29 L QD1 . 16822 1 225 . 1 1 29 29 LEU HD21 H 1 0.864 0.020 . 1 . . . . 29 L QD2 . 16822 1 226 . 1 1 29 29 LEU HD22 H 1 0.864 0.020 . 1 . . . . 29 L QD2 . 16822 1 227 . 1 1 29 29 LEU HD23 H 1 0.864 0.020 . 1 . . . . 29 L QD2 . 16822 1 228 . 1 1 29 29 LEU HG H 1 1.611 0.020 . 1 . . . . 29 L HG . 16822 1 229 . 1 1 29 29 LEU C C 13 179.271 0.300 . 1 . . . . 29 L C . 16822 1 230 . 1 1 29 29 LEU CA C 13 57.634 0.300 . 1 . . . . 29 L CA . 16822 1 231 . 1 1 29 29 LEU CB C 13 41.047 0.300 . 1 . . . . 29 L CB . 16822 1 232 . 1 1 29 29 LEU CD1 C 13 24.874 0.300 . 2 . . . . 29 L CD1 . 16822 1 233 . 1 1 29 29 LEU CD2 C 13 23.700 0.300 . 2 . . . . 29 L CD2 . 16822 1 234 . 1 1 29 29 LEU CG C 13 27.719 0.300 . 1 . . . . 29 L CG . 16822 1 235 . 1 1 29 29 LEU N N 15 116.795 0.300 . 1 . . . . 29 L N . 16822 1 236 . 1 1 30 30 GLN H H 1 7.731 0.020 . 1 . . . . 30 Q H . 16822 1 237 . 1 1 30 30 GLN HA H 1 4.024 0.020 . 1 . . . . 30 Q HA . 16822 1 238 . 1 1 30 30 GLN HB2 H 1 2.256 0.020 . 2 . . . . 30 Q HB2 . 16822 1 239 . 1 1 30 30 GLN HB3 H 1 2.381 0.020 . 2 . . . . 30 Q HB3 . 16822 1 240 . 1 1 30 30 GLN HE21 H 1 7.320 0.020 . 2 . . . . 30 Q HE21 . 16822 1 241 . 1 1 30 30 GLN HE22 H 1 6.529 0.020 . 2 . . . . 30 Q HE22 . 16822 1 242 . 1 1 30 30 GLN C C 13 178.424 0.300 . 1 . . . . 30 Q C . 16822 1 243 . 1 1 30 30 GLN CA C 13 58.935 0.300 . 1 . . . . 30 Q CA . 16822 1 244 . 1 1 30 30 GLN CB C 13 27.387 0.300 . 1 . . . . 30 Q CB . 16822 1 245 . 1 1 30 30 GLN CG C 13 33.601 0.300 . 1 . . . . 30 Q CG . 16822 1 246 . 1 1 30 30 GLN N N 15 118.889 0.300 . 1 . . . . 30 Q N . 16822 1 247 . 1 1 31 31 TYR H H 1 7.697 0.020 . 1 . . . . 31 Y H . 16822 1 248 . 1 1 31 31 TYR HA H 1 4.112 0.020 . 1 . . . . 31 Y HA . 16822 1 249 . 1 1 31 31 TYR HB2 H 1 3.532 0.020 . 2 . . . . 31 Y HB2 . 16822 1 250 . 1 1 31 31 TYR HB3 H 1 3.056 0.020 . 2 . . . . 31 Y HB3 . 16822 1 251 . 1 1 31 31 TYR C C 13 175.400 0.300 . 1 . . . . 31 Y C . 16822 1 252 . 1 1 31 31 TYR CA C 13 61.292 0.300 . 1 . . . . 31 Y CA . 16822 1 253 . 1 1 31 31 TYR CB C 13 37.630 0.300 . 1 . . . . 31 Y CB . 16822 1 254 . 1 1 31 31 TYR N N 15 123.489 0.300 . 1 . . . . 31 Y N . 16822 1 255 . 1 1 32 32 VAL H H 1 8.293 0.020 . 1 . . . . 32 V H . 16822 1 256 . 1 1 32 32 VAL HA H 1 3.088 0.020 . 1 . . . . 32 V HA . 16822 1 257 . 1 1 32 32 VAL HB H 1 2.350 0.020 . 1 . . . . 32 V HB . 16822 1 258 . 1 1 32 32 VAL C C 13 179.393 0.300 . 1 . . . . 32 V C . 16822 1 259 . 1 1 32 32 VAL CA C 13 66.576 0.300 . 1 . . . . 32 V CA . 16822 1 260 . 1 1 32 32 VAL CB C 13 31.443 0.300 . 1 . . . . 32 V CB . 16822 1 261 . 1 1 32 32 VAL CG1 C 13 22.650 0.300 . 2 . . . . 32 V CG1 . 16822 1 262 . 1 1 32 32 VAL CG2 C 13 21.786 0.300 . 2 . . . . 32 V CG2 . 16822 1 263 . 1 1 32 32 VAL N N 15 124.079 0.300 . 1 . . . . 32 V N . 16822 1 264 . 1 1 33 33 LYS H H 1 8.504 0.020 . 1 . . . . 33 K H . 16822 1 265 . 1 1 33 33 LYS HA H 1 3.476 0.020 . 1 . . . . 33 K HA . 16822 1 266 . 1 1 33 33 LYS HD2 H 1 1.623 0.020 . 2 . . . . 33 K HD2 . 16822 1 267 . 1 1 33 33 LYS HD3 H 1 1.698 0.020 . 2 . . . . 33 K HD3 . 16822 1 268 . 1 1 33 33 LYS HG2 H 1 1.480 0.020 . 2 . . . . 33 K HG2 . 16822 1 269 . 1 1 33 33 LYS HG3 H 1 1.384 0.020 . 2 . . . . 33 K HG3 . 16822 1 270 . 1 1 33 33 LYS C C 13 177.499 0.300 . 1 . . . . 33 K C . 16822 1 271 . 1 1 33 33 LYS CA C 13 60.172 0.300 . 1 . . . . 33 K CA . 16822 1 272 . 1 1 33 33 LYS CB C 13 32.190 0.300 . 1 . . . . 33 K CB . 16822 1 273 . 1 1 33 33 LYS CD C 13 29.751 0.300 . 1 . . . . 33 K CD . 16822 1 274 . 1 1 33 33 LYS CE C 13 41.782 0.300 . 1 . . . . 33 K CE . 16822 1 275 . 1 1 33 33 LYS CG C 13 25.849 0.300 . 1 . . . . 33 K CG . 16822 1 276 . 1 1 33 33 LYS N N 15 122.464 0.300 . 1 . . . . 33 K N . 16822 1 277 . 1 1 34 34 LYS H H 1 7.921 0.020 . 1 . . . . 34 K H . 16822 1 278 . 1 1 34 34 LYS HA H 1 3.935 0.020 . 1 . . . . 34 K HA . 16822 1 279 . 1 1 34 34 LYS HB2 H 1 1.720 0.020 . 2 . . . . 34 K HB2 . 16822 1 280 . 1 1 34 34 LYS HB3 H 1 1.829 0.020 . 2 . . . . 34 K HB3 . 16822 1 281 . 1 1 34 34 LYS HG2 H 1 1.376 0.020 . 2 . . . . 34 K HG2 . 16822 1 282 . 1 1 34 34 LYS HG3 H 1 1.343 0.020 . 2 . . . . 34 K HG3 . 16822 1 283 . 1 1 34 34 LYS C C 13 178.653 0.300 . 1 . . . . 34 K C . 16822 1 284 . 1 1 34 34 LYS CA C 13 58.772 0.300 . 1 . . . . 34 K CA . 16822 1 285 . 1 1 34 34 LYS CB C 13 32.109 0.300 . 1 . . . . 34 K CB . 16822 1 286 . 1 1 34 34 LYS CD C 13 29.100 0.300 . 1 . . . . 34 K CD . 16822 1 287 . 1 1 34 34 LYS CE C 13 41.746 0.300 . 1 . . . . 34 K CE . 16822 1 288 . 1 1 34 34 LYS CG C 13 24.109 0.300 . 1 . . . . 34 K CG . 16822 1 289 . 1 1 34 34 LYS N N 15 117.729 0.300 . 1 . . . . 34 K N . 16822 1 290 . 1 1 35 35 THR H H 1 7.802 0.020 . 1 . . . . 35 T H . 16822 1 291 . 1 1 35 35 THR HA H 1 3.528 0.020 . 1 . . . . 35 T HA . 16822 1 292 . 1 1 35 35 THR HB H 1 3.222 0.020 . 1 . . . . 35 T HB . 16822 1 293 . 1 1 35 35 THR C C 13 174.621 0.300 . 1 . . . . 35 T C . 16822 1 294 . 1 1 35 35 THR CA C 13 65.924 0.300 . 1 . . . . 35 T CA . 16822 1 295 . 1 1 35 35 THR CB C 13 68.180 0.300 . 1 . . . . 35 T CB . 16822 1 296 . 1 1 35 35 THR CG2 C 13 21.796 0.300 . 1 . . . . 35 T CG2 . 16822 1 297 . 1 1 35 35 THR N N 15 114.843 0.300 . 1 . . . . 35 T N . 16822 1 298 . 1 1 36 36 THR H H 1 7.196 0.020 . 1 . . . . 36 T H . 16822 1 299 . 1 1 36 36 THR HA H 1 3.843 0.020 . 1 . . . . 36 T HA . 16822 1 300 . 1 1 36 36 THR HB H 1 3.508 0.020 . 1 . . . . 36 T HB . 16822 1 301 . 1 1 36 36 THR C C 13 174.366 0.300 . 1 . . . . 36 T C . 16822 1 302 . 1 1 36 36 THR CA C 13 61.780 0.300 . 1 . . . . 36 T CA . 16822 1 303 . 1 1 36 36 THR CB C 13 70.428 0.300 . 1 . . . . 36 T CB . 16822 1 304 . 1 1 36 36 THR CG2 C 13 20.547 0.300 . 1 . . . . 36 T CG2 . 16822 1 305 . 1 1 36 36 THR N N 15 104.839 0.300 . 1 . . . . 36 T N . 16822 1 306 . 1 1 37 37 MET H H 1 6.985 0.020 . 1 . . . . 37 M H . 16822 1 307 . 1 1 37 37 MET HA H 1 3.885 0.020 . 1 . . . . 37 M HA . 16822 1 308 . 1 1 37 37 MET HB2 H 1 1.995 0.020 . 2 . . . . 37 M HB2 . 16822 1 309 . 1 1 37 37 MET HB3 H 1 2.197 0.020 . 2 . . . . 37 M HB3 . 16822 1 310 . 1 1 37 37 MET HG2 H 1 2.460 0.020 . 2 . . . . 37 M HG2 . 16822 1 311 . 1 1 37 37 MET HG3 H 1 2.668 0.020 . 2 . . . . 37 M HG3 . 16822 1 312 . 1 1 37 37 MET C C 13 176.946 0.300 . 1 . . . . 37 M C . 16822 1 313 . 1 1 37 37 MET CA C 13 57.147 0.300 . 1 . . . . 37 M CA . 16822 1 314 . 1 1 37 37 MET CB C 13 30.265 0.300 . 1 . . . . 37 M CB . 16822 1 315 . 1 1 37 37 MET CG C 13 31.148 0.300 . 1 . . . . 37 M CG . 16822 1 316 . 1 1 37 37 MET N N 15 121.383 0.300 . 1 . . . . 37 M N . 16822 1 317 . 1 1 38 38 GLY H H 1 8.044 0.020 . 1 . . . . 38 G H . 16822 1 318 . 1 1 38 38 GLY HA2 H 1 3.911 0.020 . 2 . . . . 38 G HA2 . 16822 1 319 . 1 1 38 38 GLY HA3 H 1 3.108 0.020 . 2 . . . . 38 G HA3 . 16822 1 320 . 1 1 38 38 GLY C C 13 173.032 0.300 . 1 . . . . 38 G C . 16822 1 321 . 1 1 38 38 GLY CA C 13 45.359 0.300 . 1 . . . . 38 G CA . 16822 1 322 . 1 1 38 38 GLY N N 15 111.899 0.300 . 1 . . . . 38 G N . 16822 1 323 . 1 1 39 39 HIS H H 1 7.040 0.020 . 1 . . . . 39 H H . 16822 1 324 . 1 1 39 39 HIS HA H 1 4.752 0.020 . 1 . . . . 39 H HA . 16822 1 325 . 1 1 39 39 HIS HB2 H 1 2.990 0.020 . 2 . . . . 39 H HB2 . 16822 1 326 . 1 1 39 39 HIS HB3 H 1 3.126 0.020 . 2 . . . . 39 H HB3 . 16822 1 327 . 1 1 39 39 HIS CA C 13 53.407 0.300 . 1 . . . . 39 H CA . 16822 1 328 . 1 1 39 39 HIS CB C 13 30.509 0.300 . 1 . . . . 39 H CB . 16822 1 329 . 1 1 39 39 HIS N N 15 117.744 0.300 . 1 . . . . 39 H N . 16822 1 330 . 1 1 41 41 LEU HA H 1 5.038 0.020 . 1 . . . . 41 L HA . 16822 1 331 . 1 1 41 41 LEU HB2 H 1 1.475 0.020 . 2 . . . . 41 L HB2 . 16822 1 332 . 1 1 41 41 LEU HB3 H 1 0.941 0.020 . 2 . . . . 41 L HB3 . 16822 1 333 . 1 1 41 41 LEU HG H 1 1.247 0.020 . 1 . . . . 41 L HG . 16822 1 334 . 1 1 41 41 LEU C C 13 176.928 0.300 . 1 . . . . 41 L C . 16822 1 335 . 1 1 41 41 LEU CA C 13 52.919 0.300 . 1 . . . . 41 L CA . 16822 1 336 . 1 1 41 41 LEU CB C 13 44.465 0.300 . 1 . . . . 41 L CB . 16822 1 337 . 1 1 41 41 LEU CD1 C 13 23.131 0.300 . 2 . . . . 41 L CD1 . 16822 1 338 . 1 1 41 41 LEU CD2 C 13 25.562 0.300 . 2 . . . . 41 L CD2 . 16822 1 339 . 1 1 41 41 LEU CG C 13 25.931 0.300 . 1 . . . . 41 L CG . 16822 1 340 . 1 1 42 42 ILE H H 1 9.083 0.020 . 1 . . . . 42 I H . 16822 1 341 . 1 1 42 42 ILE HA H 1 4.757 0.020 . 1 . . . . 42 I HA . 16822 1 342 . 1 1 42 42 ILE HB H 1 1.796 0.020 . 1 . . . . 42 I HB . 16822 1 343 . 1 1 42 42 ILE HG12 H 1 1.152 0.020 . 2 . . . . 42 I HG12 . 16822 1 344 . 1 1 42 42 ILE HG13 H 1 0.837 0.020 . 2 . . . . 42 I HG13 . 16822 1 345 . 1 1 42 42 ILE C C 13 175.044 0.300 . 1 . . . . 42 I C . 16822 1 346 . 1 1 42 42 ILE CA C 13 58.935 0.300 . 1 . . . . 42 I CA . 16822 1 347 . 1 1 42 42 ILE CB C 13 36.744 0.300 . 1 . . . . 42 I CB . 16822 1 348 . 1 1 42 42 ILE CD1 C 13 14.381 0.300 . 1 . . . . 42 I CD1 . 16822 1 349 . 1 1 42 42 ILE CG1 C 13 30.402 0.300 . 1 . . . . 42 I CG1 . 16822 1 350 . 1 1 42 42 ILE CG2 C 13 19.923 0.300 . 1 . . . . 42 I CG2 . 16822 1 351 . 1 1 42 42 ILE N N 15 124.814 0.300 . 1 . . . . 42 I N . 16822 1 352 . 1 1 43 43 MET H H 1 9.319 0.020 . 1 . . . . 43 M H . 16822 1 353 . 1 1 43 43 MET HA H 1 5.349 0.020 . 1 . . . . 43 M HA . 16822 1 354 . 1 1 43 43 MET HG2 H 1 2.322 0.020 . 2 . . . . 43 M HG2 . 16822 1 355 . 1 1 43 43 MET HG3 H 1 2.620 0.020 . 2 . . . . 43 M HG3 . 16822 1 356 . 1 1 43 43 MET C C 13 175.508 0.300 . 1 . . . . 43 M C . 16822 1 357 . 1 1 43 43 MET CA C 13 52.838 0.300 . 1 . . . . 43 M CA . 16822 1 358 . 1 1 43 43 MET CB C 13 38.368 0.300 . 1 . . . . 43 M CB . 16822 1 359 . 1 1 43 43 MET CG C 13 32.759 0.300 . 1 . . . . 43 M CG . 16822 1 360 . 1 1 43 43 MET N N 15 125.043 0.300 . 1 . . . . 43 M N . 16822 1 361 . 1 1 44 44 GLY H H 1 9.509 0.020 . 1 . . . . 44 G H . 16822 1 362 . 1 1 44 44 GLY C C 13 175.293 0.300 . 1 . . . . 44 G C . 16822 1 363 . 1 1 44 44 GLY CA C 13 45.603 0.300 . 1 . . . . 44 G CA . 16822 1 364 . 1 1 44 44 GLY N N 15 108.990 0.300 . 1 . . . . 44 G N . 16822 1 365 . 1 1 45 45 ARG H H 1 7.629 0.020 . 1 . . . . 45 R H . 16822 1 366 . 1 1 45 45 ARG HA H 1 3.714 0.020 . 1 . . . . 45 R HA . 16822 1 367 . 1 1 45 45 ARG HB2 H 1 2.070 0.020 . 2 . . . . 45 R HB2 . 16822 1 368 . 1 1 45 45 ARG HB3 H 1 1.844 0.020 . 2 . . . . 45 R HB3 . 16822 1 369 . 1 1 45 45 ARG C C 13 178.827 0.300 . 1 . . . . 45 R C . 16822 1 370 . 1 1 45 45 ARG CA C 13 61.455 0.300 . 1 . . . . 45 R CA . 16822 1 371 . 1 1 45 45 ARG CB C 13 28.800 0.300 . 1 . . . . 45 R CB . 16822 1 372 . 1 1 45 45 ARG N N 15 120.956 0.300 . 1 . . . . 45 R N . 16822 1 373 . 1 1 46 46 LYS H H 1 7.159 0.020 . 1 . . . . 46 K H . 16822 1 374 . 1 1 46 46 LYS C C 13 179.326 0.300 . 1 . . . . 46 K C . 16822 1 375 . 1 1 46 46 LYS N N 15 113.898 0.300 . 1 . . . . 46 K N . 16822 1 376 . 1 1 47 47 ASN H H 1 8.070 0.020 . 1 . . . . 47 N H . 16822 1 377 . 1 1 47 47 ASN HA H 1 4.269 0.020 . 1 . . . . 47 N HA . 16822 1 378 . 1 1 47 47 ASN C C 13 175.635 0.300 . 1 . . . . 47 N C . 16822 1 379 . 1 1 47 47 ASN CA C 13 55.994 0.300 . 1 . . . . 47 N CA . 16822 1 380 . 1 1 47 47 ASN CB C 13 38.429 0.300 . 1 . . . . 47 N CB . 16822 1 381 . 1 1 47 47 ASN N N 15 119.392 0.300 . 1 . . . . 47 N N . 16822 1 382 . 1 1 48 48 TYR H H 1 8.432 0.020 . 1 . . . . 48 Y H . 16822 1 383 . 1 1 48 48 TYR HA H 1 3.859 0.020 . 1 . . . . 48 Y HA . 16822 1 384 . 1 1 48 48 TYR HB2 H 1 3.038 0.020 . 2 . . . . 48 Y HB2 . 16822 1 385 . 1 1 48 48 TYR HB3 H 1 2.832 0.020 . 2 . . . . 48 Y HB3 . 16822 1 386 . 1 1 48 48 TYR C C 13 177.003 0.300 . 1 . . . . 48 Y C . 16822 1 387 . 1 1 48 48 TYR CA C 13 62.596 0.300 . 1 . . . . 48 Y CA . 16822 1 388 . 1 1 48 48 TYR CB C 13 37.718 0.300 . 1 . . . . 48 Y CB . 16822 1 389 . 1 1 48 48 TYR N N 15 115.115 0.300 . 1 . . . . 48 Y N . 16822 1 390 . 1 1 49 49 GLU H H 1 8.042 0.020 . 1 . . . . 49 E H . 16822 1 391 . 1 1 49 49 GLU HA H 1 3.461 0.020 . 1 . . . . 49 E HA . 16822 1 392 . 1 1 49 49 GLU HG2 H 1 2.970 0.020 . 2 . . . . 49 E HG2 . 16822 1 393 . 1 1 49 49 GLU HG3 H 1 2.305 0.020 . 2 . . . . 49 E HG3 . 16822 1 394 . 1 1 49 49 GLU C C 13 178.241 0.300 . 1 . . . . 49 E C . 16822 1 395 . 1 1 49 49 GLU CA C 13 59.098 0.300 . 1 . . . . 49 E CA . 16822 1 396 . 1 1 49 49 GLU CB C 13 28.938 0.300 . 1 . . . . 49 E CB . 16822 1 397 . 1 1 49 49 GLU CG C 13 38.450 0.300 . 1 . . . . 49 E CG . 16822 1 398 . 1 1 49 49 GLU N N 15 115.602 0.300 . 1 . . . . 49 E N . 16822 1 399 . 1 1 50 50 ALA H H 1 7.718 0.020 . 1 . . . . 50 A H . 16822 1 400 . 1 1 50 50 ALA HA H 1 4.075 0.020 . 1 . . . . 50 A HA . 16822 1 401 . 1 1 50 50 ALA C C 13 179.173 0.300 . 1 . . . . 50 A C . 16822 1 402 . 1 1 50 50 ALA CA C 13 54.510 0.300 . 1 . . . . 50 A CA . 16822 1 403 . 1 1 50 50 ALA CB C 13 18.671 0.300 . 1 . . . . 50 A CB . 16822 1 404 . 1 1 50 50 ALA N N 15 122.586 0.300 . 1 . . . . 50 A N . 16822 1 405 . 1 1 51 51 ILE H H 1 7.773 0.020 . 1 . . . . 51 I H . 16822 1 406 . 1 1 51 51 ILE HA H 1 3.197 0.020 . 1 . . . . 51 I HA . 16822 1 407 . 1 1 51 51 ILE HB H 1 1.502 0.020 . 1 . . . . 51 I HB . 16822 1 408 . 1 1 51 51 ILE HD11 H 1 0.598 0.020 . 1 . . . . 51 I QD1 . 16822 1 409 . 1 1 51 51 ILE HD12 H 1 0.598 0.020 . 1 . . . . 51 I QD1 . 16822 1 410 . 1 1 51 51 ILE HD13 H 1 0.598 0.020 . 1 . . . . 51 I QD1 . 16822 1 411 . 1 1 51 51 ILE HG12 H 1 -0.892 0.020 . 2 . . . . 51 I HG12 . 16822 1 412 . 1 1 51 51 ILE HG13 H 1 1.309 0.020 . 2 . . . . 51 I HG13 . 16822 1 413 . 1 1 51 51 ILE HG21 H 1 0.664 0.020 . 1 . . . . 51 I QG2 . 16822 1 414 . 1 1 51 51 ILE HG22 H 1 0.664 0.020 . 1 . . . . 51 I QG2 . 16822 1 415 . 1 1 51 51 ILE HG23 H 1 0.664 0.020 . 1 . . . . 51 I QG2 . 16822 1 416 . 1 1 51 51 ILE C C 13 179.600 0.300 . 1 . . . . 51 I C . 16822 1 417 . 1 1 51 51 ILE CA C 13 65.110 0.300 . 1 . . . . 51 I CA . 16822 1 418 . 1 1 51 51 ILE CB C 13 37.718 0.300 . 1 . . . . 51 I CB . 16822 1 419 . 1 1 51 51 ILE CD1 C 13 14.960 0.300 . 1 . . . . 51 I CD1 . 16822 1 420 . 1 1 51 51 ILE CG2 C 13 17.314 0.300 . 1 . . . . 51 I CG2 . 16822 1 421 . 1 1 51 51 ILE N N 15 121.834 0.300 . 1 . . . . 51 I N . 16822 1 422 . 1 1 52 52 GLY H H 1 8.451 0.020 . 1 . . . . 52 G H . 16822 1 423 . 1 1 52 52 GLY HA2 H 1 4.040 0.020 . 2 . . . . 52 G HA2 . 16822 1 424 . 1 1 52 52 GLY HA3 H 1 3.742 0.020 . 2 . . . . 52 G HA3 . 16822 1 425 . 1 1 52 52 GLY C C 13 173.539 0.300 . 1 . . . . 52 G C . 16822 1 426 . 1 1 52 52 GLY CA C 13 45.363 0.300 . 1 . . . . 52 G CA . 16822 1 427 . 1 1 52 52 GLY N N 15 105.041 0.300 . 1 . . . . 52 G N . 16822 1 428 . 1 1 53 53 ARG H H 1 8.291 0.020 . 1 . . . . 53 R H . 16822 1 429 . 1 1 53 53 ARG HA H 1 5.322 0.020 . 1 . . . . 53 R HA . 16822 1 430 . 1 1 53 53 ARG HB2 H 1 3.597 0.020 . 2 . . . . 53 R HB2 . 16822 1 431 . 1 1 53 53 ARG HB3 H 1 3.182 0.020 . 2 . . . . 53 R HB3 . 16822 1 432 . 1 1 53 53 ARG HD2 H 1 3.109 0.020 . 2 . . . . 53 R HD2 . 16822 1 433 . 1 1 53 53 ARG HD3 H 1 4.221 0.020 . 2 . . . . 53 R HD3 . 16822 1 434 . 1 1 53 53 ARG CA C 13 53.525 0.300 . 1 . . . . 53 R CA . 16822 1 435 . 1 1 53 53 ARG CB C 13 30.737 0.300 . 1 . . . . 53 R CB . 16822 1 436 . 1 1 53 53 ARG CD C 13 41.700 0.300 . 1 . . . . 53 R CD . 16822 1 437 . 1 1 53 53 ARG N N 15 118.793 0.300 . 1 . . . . 53 R N . 16822 1 438 . 1 1 54 54 PRO HA H 1 4.588 0.020 . 1 . . . . 54 P HA . 16822 1 439 . 1 1 54 54 PRO HG2 H 1 1.146 0.020 . 2 . . . . 54 P HG2 . 16822 1 440 . 1 1 54 54 PRO HG3 H 1 1.810 0.020 . 2 . . . . 54 P HG3 . 16822 1 441 . 1 1 54 54 PRO C C 13 175.590 0.300 . 1 . . . . 54 P C . 16822 1 442 . 1 1 54 54 PRO CA C 13 65.357 0.300 . 1 . . . . 54 P CA . 16822 1 443 . 1 1 54 54 PRO CB C 13 30.158 0.300 . 1 . . . . 54 P CB . 16822 1 444 . 1 1 54 54 PRO CD C 13 49.505 0.300 . 1 . . . . 54 P CD . 16822 1 445 . 1 1 54 54 PRO CG C 13 26.418 0.300 . 1 . . . . 54 P CG . 16822 1 446 . 1 1 55 55 LEU H H 1 7.287 0.020 . 1 . . . . 55 L H . 16822 1 447 . 1 1 55 55 LEU HA H 1 4.623 0.020 . 1 . . . . 55 L HA . 16822 1 448 . 1 1 55 55 LEU CA C 13 56.496 0.300 . 1 . . . . 55 L CA . 16822 1 449 . 1 1 55 55 LEU CB C 13 42.100 0.300 . 1 . . . . 55 L CB . 16822 1 450 . 1 1 55 55 LEU N N 15 116.731 0.300 . 1 . . . . 55 L N . 16822 1 451 . 1 1 59 59 ARG HA H 1 4.340 0.020 . 1 . . . . 59 R HA . 16822 1 452 . 1 1 59 59 ARG HB2 H 1 1.699 0.020 . 2 . . . . 59 R HB2 . 16822 1 453 . 1 1 59 59 ARG HB3 H 1 1.940 0.020 . 2 . . . . 59 R HB3 . 16822 1 454 . 1 1 59 59 ARG C C 13 174.981 0.300 . 1 . . . . 59 R C . 16822 1 455 . 1 1 59 59 ARG CA C 13 56.171 0.300 . 1 . . . . 59 R CA . 16822 1 456 . 1 1 59 59 ARG CB C 13 31.720 0.300 . 1 . . . . 59 R CB . 16822 1 457 . 1 1 59 59 ARG CD C 13 44.628 0.300 . 1 . . . . 59 R CD . 16822 1 458 . 1 1 60 60 ASN H H 1 9.279 0.020 . 1 . . . . 60 N H . 16822 1 459 . 1 1 60 60 ASN HA H 1 4.954 0.020 . 1 . . . . 60 N HA . 16822 1 460 . 1 1 60 60 ASN HB2 H 1 2.107 0.020 . 2 . . . . 60 N HB2 . 16822 1 461 . 1 1 60 60 ASN HB3 H 1 3.128 0.020 . 2 . . . . 60 N HB3 . 16822 1 462 . 1 1 60 60 ASN HD21 H 1 6.853 0.020 . 2 . . . . 60 N HD21 . 16822 1 463 . 1 1 60 60 ASN HD22 H 1 7.467 0.020 . 2 . . . . 60 N HD22 . 16822 1 464 . 1 1 60 60 ASN C C 13 173.525 0.300 . 1 . . . . 60 N C . 16822 1 465 . 1 1 60 60 ASN CA C 13 53.732 0.300 . 1 . . . . 60 N CA . 16822 1 466 . 1 1 60 60 ASN CB C 13 41.539 0.300 . 1 . . . . 60 N CB . 16822 1 467 . 1 1 60 60 ASN N N 15 125.749 0.300 . 1 . . . . 60 N N . 16822 1 468 . 1 1 60 60 ASN ND2 N 15 110.880 0.300 . 1 . . . . 60 N ND2 . 16822 1 469 . 1 1 61 61 ILE H H 1 9.027 0.020 . 1 . . . . 61 I H . 16822 1 470 . 1 1 61 61 ILE HA H 1 4.670 0.020 . 1 . . . . 61 I HA . 16822 1 471 . 1 1 61 61 ILE HB H 1 1.720 0.020 . 1 . . . . 61 I HB . 16822 1 472 . 1 1 61 61 ILE HG12 H 1 1.349 0.020 . 2 . . . . 61 I HG12 . 16822 1 473 . 1 1 61 61 ILE HG13 H 1 0.806 0.020 . 2 . . . . 61 I HG13 . 16822 1 474 . 1 1 61 61 ILE C C 13 173.124 0.300 . 1 . . . . 61 I C . 16822 1 475 . 1 1 61 61 ILE CA C 13 60.154 0.300 . 1 . . . . 61 I CA . 16822 1 476 . 1 1 61 61 ILE CB C 13 39.506 0.300 . 1 . . . . 61 I CB . 16822 1 477 . 1 1 61 61 ILE CD1 C 13 13.656 0.300 . 1 . . . . 61 I CD1 . 16822 1 478 . 1 1 61 61 ILE CG1 C 13 27.482 0.300 . 1 . . . . 61 I CG1 . 16822 1 479 . 1 1 61 61 ILE CG2 C 13 16.826 0.300 . 1 . . . . 61 I CG2 . 16822 1 480 . 1 1 61 61 ILE N N 15 125.667 0.300 . 1 . . . . 61 I N . 16822 1 481 . 1 1 62 62 ILE H H 1 8.726 0.020 . 1 . . . . 62 I H . 16822 1 482 . 1 1 62 62 ILE HA H 1 4.644 0.020 . 1 . . . . 62 I HA . 16822 1 483 . 1 1 62 62 ILE HB H 1 1.489 0.020 . 1 . . . . 62 I HB . 16822 1 484 . 1 1 62 62 ILE HG12 H 1 0.574 0.020 . 2 . . . . 62 I HG12 . 16822 1 485 . 1 1 62 62 ILE HG13 H 1 1.158 0.020 . 2 . . . . 62 I HG13 . 16822 1 486 . 1 1 62 62 ILE C C 13 174.261 0.300 . 1 . . . . 62 I C . 16822 1 487 . 1 1 62 62 ILE CA C 13 59.667 0.300 . 1 . . . . 62 I CA . 16822 1 488 . 1 1 62 62 ILE CB C 13 40.401 0.300 . 1 . . . . 62 I CB . 16822 1 489 . 1 1 62 62 ILE CD1 C 13 14.306 0.300 . 1 . . . . 62 I CD1 . 16822 1 490 . 1 1 62 62 ILE CG1 C 13 28.792 0.300 . 1 . . . . 62 I CG1 . 16822 1 491 . 1 1 62 62 ILE CG2 C 13 17.801 0.300 . 1 . . . . 62 I CG2 . 16822 1 492 . 1 1 62 62 ILE N N 15 128.814 0.300 . 1 . . . . 62 I N . 16822 1 493 . 1 1 63 63 VAL H H 1 8.855 0.020 . 1 . . . . 63 V H . 16822 1 494 . 1 1 63 63 VAL HA H 1 4.672 0.020 . 1 . . . . 63 V HA . 16822 1 495 . 1 1 63 63 VAL HB H 1 1.465 0.020 . 1 . . . . 63 V HB . 16822 1 496 . 1 1 63 63 VAL C C 13 173.702 0.300 . 1 . . . . 63 V C . 16822 1 497 . 1 1 63 63 VAL CA C 13 60.810 0.300 . 1 . . . . 63 V CA . 16822 1 498 . 1 1 63 63 VAL CB C 13 32.109 0.300 . 1 . . . . 63 V CB . 16822 1 499 . 1 1 63 63 VAL CG1 C 13 22.133 0.300 . 2 . . . . 63 V CG1 . 16822 1 500 . 1 1 63 63 VAL CG2 C 13 19.671 0.300 . 2 . . . . 63 V CG2 . 16822 1 501 . 1 1 63 63 VAL N N 15 127.659 0.300 . 1 . . . . 63 V N . 16822 1 502 . 1 1 64 64 THR H H 1 8.272 0.020 . 1 . . . . 64 T H . 16822 1 503 . 1 1 64 64 THR HA H 1 5.236 0.020 . 1 . . . . 64 T HA . 16822 1 504 . 1 1 64 64 THR HB H 1 3.768 0.020 . 1 . . . . 64 T HB . 16822 1 505 . 1 1 64 64 THR HG21 H 1 0.980 0.020 . 1 . . . . 64 T QG2 . 16822 1 506 . 1 1 64 64 THR HG22 H 1 0.980 0.020 . 1 . . . . 64 T QG2 . 16822 1 507 . 1 1 64 64 THR HG23 H 1 0.980 0.020 . 1 . . . . 64 T QG2 . 16822 1 508 . 1 1 64 64 THR C C 13 173.279 0.300 . 1 . . . . 64 T C . 16822 1 509 . 1 1 64 64 THR CA C 13 60.317 0.300 . 1 . . . . 64 T CA . 16822 1 510 . 1 1 64 64 THR CB C 13 69.500 0.300 . 1 . . . . 64 T CB . 16822 1 511 . 1 1 64 64 THR CG2 C 13 19.102 0.300 . 1 . . . . 64 T CG2 . 16822 1 512 . 1 1 64 64 THR N N 15 122.142 0.300 . 1 . . . . 64 T N . 16822 1 513 . 1 1 65 65 ARG H H 1 9.684 0.020 . 1 . . . . 65 R H . 16822 1 514 . 1 1 65 65 ARG HA H 1 4.602 0.020 . 1 . . . . 65 R HA . 16822 1 515 . 1 1 65 65 ARG HB2 H 1 1.770 0.020 . 2 . . . . 65 R QB . 16822 1 516 . 1 1 65 65 ARG HB3 H 1 1.770 0.020 . 2 . . . . 65 R QB . 16822 1 517 . 1 1 65 65 ARG HD2 H 1 2.860 0.020 . 2 . . . . 65 R HD2 . 16822 1 518 . 1 1 65 65 ARG HD3 H 1 3.360 0.020 . 2 . . . . 65 R HD3 . 16822 1 519 . 1 1 65 65 ARG HG2 H 1 1.503 0.020 . 2 . . . . 65 R QG . 16822 1 520 . 1 1 65 65 ARG HG3 H 1 1.503 0.020 . 2 . . . . 65 R QG . 16822 1 521 . 1 1 65 65 ARG C C 13 177.390 0.300 . 1 . . . . 65 R C . 16822 1 522 . 1 1 65 65 ARG CA C 13 56.984 0.300 . 1 . . . . 65 R CA . 16822 1 523 . 1 1 65 65 ARG CB C 13 29.180 0.300 . 1 . . . . 65 R CB . 16822 1 524 . 1 1 65 65 ARG CD C 13 43.623 0.300 . 1 . . . . 65 R CD . 16822 1 525 . 1 1 65 65 ARG CG C 13 26.690 0.300 . 1 . . . . 65 R CG . 16822 1 526 . 1 1 65 65 ARG N N 15 127.136 0.300 . 1 . . . . 65 R N . 16822 1 527 . 1 1 66 66 ASN H H 1 9.241 0.020 . 1 . . . . 66 N H . 16822 1 528 . 1 1 66 66 ASN HA H 1 4.433 0.020 . 1 . . . . 66 N HA . 16822 1 529 . 1 1 66 66 ASN HB2 H 1 2.921 0.020 . 2 . . . . 66 N HB2 . 16822 1 530 . 1 1 66 66 ASN HB3 H 1 3.383 0.020 . 2 . . . . 66 N HB3 . 16822 1 531 . 1 1 66 66 ASN HD21 H 1 6.979 0.020 . 2 . . . . 66 N HD21 . 16822 1 532 . 1 1 66 66 ASN HD22 H 1 7.760 0.020 . 2 . . . . 66 N HD22 . 16822 1 533 . 1 1 66 66 ASN C C 13 176.636 0.300 . 1 . . . . 66 N C . 16822 1 534 . 1 1 66 66 ASN CA C 13 52.757 0.300 . 1 . . . . 66 N CA . 16822 1 535 . 1 1 66 66 ASN CB C 13 38.368 0.300 . 1 . . . . 66 N CB . 16822 1 536 . 1 1 66 66 ASN N N 15 122.412 0.300 . 1 . . . . 66 N N . 16822 1 537 . 1 1 66 66 ASN ND2 N 15 110.009 0.300 . 1 . . . . 66 N ND2 . 16822 1 538 . 1 1 67 67 GLU H H 1 8.993 0.020 . 1 . . . . 67 E H . 16822 1 539 . 1 1 67 67 GLU HA H 1 3.641 0.020 . 1 . . . . 67 E HA . 16822 1 540 . 1 1 67 67 GLU HG2 H 1 2.201 0.020 . 2 . . . . 67 E HG2 . 16822 1 541 . 1 1 67 67 GLU HG3 H 1 1.869 0.020 . 2 . . . . 67 E HG3 . 16822 1 542 . 1 1 67 67 GLU C C 13 177.076 0.300 . 1 . . . . 67 E C . 16822 1 543 . 1 1 67 67 GLU CA C 13 58.529 0.300 . 1 . . . . 67 E CA . 16822 1 544 . 1 1 67 67 GLU CB C 13 29.507 0.300 . 1 . . . . 67 E CB . 16822 1 545 . 1 1 67 67 GLU CG C 13 36.135 0.300 . 1 . . . . 67 E CG . 16822 1 546 . 1 1 67 67 GLU N N 15 127.483 0.300 . 1 . . . . 67 E N . 16822 1 547 . 1 1 68 68 GLY H H 1 8.428 0.020 . 1 . . . . 68 G H . 16822 1 548 . 1 1 68 68 GLY HA2 H 1 4.368 0.020 . 2 . . . . 68 G HA2 . 16822 1 549 . 1 1 68 68 GLY HA3 H 1 3.657 0.020 . 2 . . . . 68 G HA3 . 16822 1 550 . 1 1 68 68 GLY C C 13 173.553 0.300 . 1 . . . . 68 G C . 16822 1 551 . 1 1 68 68 GLY CA C 13 44.700 0.300 . 1 . . . . 68 G CA . 16822 1 552 . 1 1 68 68 GLY N N 15 107.305 0.300 . 1 . . . . 68 G N . 16822 1 553 . 1 1 69 69 TYR H H 1 7.137 0.020 . 1 . . . . 69 Y H . 16822 1 554 . 1 1 69 69 TYR HA H 1 4.151 0.020 . 1 . . . . 69 Y HA . 16822 1 555 . 1 1 69 69 TYR HB2 H 1 2.859 0.020 . 2 . . . . 69 Y HB2 . 16822 1 556 . 1 1 69 69 TYR HB3 H 1 3.012 0.020 . 2 . . . . 69 Y HB3 . 16822 1 557 . 1 1 69 69 TYR C C 13 174.651 0.300 . 1 . . . . 69 Y C . 16822 1 558 . 1 1 69 69 TYR CA C 13 59.423 0.300 . 1 . . . . 69 Y CA . 16822 1 559 . 1 1 69 69 TYR CB C 13 40.540 0.300 . 1 . . . . 69 Y CB . 16822 1 560 . 1 1 69 69 TYR N N 15 124.312 0.300 . 1 . . . . 69 Y N . 16822 1 561 . 1 1 70 70 HIS H H 1 7.899 0.020 . 1 . . . . 70 H H . 16822 1 562 . 1 1 70 70 HIS HA H 1 4.545 0.020 . 1 . . . . 70 H HA . 16822 1 563 . 1 1 70 70 HIS C C 13 172.551 0.300 . 1 . . . . 70 H C . 16822 1 564 . 1 1 70 70 HIS CA C 13 55.846 0.300 . 1 . . . . 70 H CA . 16822 1 565 . 1 1 70 70 HIS CB C 13 31.702 0.300 . 1 . . . . 70 H CB . 16822 1 566 . 1 1 70 70 HIS N N 15 125.099 0.300 . 1 . . . . 70 H N . 16822 1 567 . 1 1 71 71 VAL H H 1 8.094 0.020 . 1 . . . . 71 V H . 16822 1 568 . 1 1 71 71 VAL HA H 1 3.869 0.020 . 1 . . . . 71 V HA . 16822 1 569 . 1 1 71 71 VAL HB H 1 1.364 0.020 . 1 . . . . 71 V HB . 16822 1 570 . 1 1 71 71 VAL C C 13 174.547 0.300 . 1 . . . . 71 V C . 16822 1 571 . 1 1 71 71 VAL CA C 13 60.805 0.300 . 1 . . . . 71 V CA . 16822 1 572 . 1 1 71 71 VAL CB C 13 35.767 0.300 . 1 . . . . 71 V CB . 16822 1 573 . 1 1 71 71 VAL CG1 C 13 21.541 0.300 . 2 . . . . 71 V CG1 . 16822 1 574 . 1 1 71 71 VAL CG2 C 13 21.301 0.300 . 2 . . . . 71 V CG2 . 16822 1 575 . 1 1 71 71 VAL N N 15 123.386 0.300 . 1 . . . . 71 V N . 16822 1 576 . 1 1 72 72 GLU H H 1 8.536 0.020 . 1 . . . . 72 E H . 16822 1 577 . 1 1 72 72 GLU HA H 1 4.024 0.020 . 1 . . . . 72 E HA . 16822 1 578 . 1 1 72 72 GLU C C 13 177.271 0.300 . 1 . . . . 72 E C . 16822 1 579 . 1 1 72 72 GLU CA C 13 57.716 0.300 . 1 . . . . 72 E CA . 16822 1 580 . 1 1 72 72 GLU CB C 13 29.426 0.300 . 1 . . . . 72 E CB . 16822 1 581 . 1 1 72 72 GLU CG C 13 35.930 0.300 . 1 . . . . 72 E CG . 16822 1 582 . 1 1 72 72 GLU N N 15 127.578 0.300 . 1 . . . . 72 E N . 16822 1 583 . 1 1 73 73 GLY H H 1 8.865 0.020 . 1 . . . . 73 G H . 16822 1 584 . 1 1 73 73 GLY HA2 H 1 4.250 0.020 . 2 . . . . 73 G HA2 . 16822 1 585 . 1 1 73 73 GLY HA3 H 1 3.730 0.020 . 2 . . . . 73 G HA3 . 16822 1 586 . 1 1 73 73 GLY C C 13 173.980 0.300 . 1 . . . . 73 G C . 16822 1 587 . 1 1 73 73 GLY CA C 13 45.034 0.300 . 1 . . . . 73 G CA . 16822 1 588 . 1 1 73 73 GLY N N 15 112.677 0.300 . 1 . . . . 73 G N . 16822 1 589 . 1 1 74 74 CYS H H 1 7.707 0.020 . 1 . . . . 74 C H . 16822 1 590 . 1 1 74 74 CYS HA H 1 4.954 0.020 . 1 . . . . 74 C HA . 16822 1 591 . 1 1 74 74 CYS HB2 H 1 2.570 0.020 . 2 . . . . 74 C HB2 . 16822 1 592 . 1 1 74 74 CYS HB3 H 1 2.360 0.020 . 2 . . . . 74 C HB3 . 16822 1 593 . 1 1 74 74 CYS C C 13 173.451 0.300 . 1 . . . . 74 C C . 16822 1 594 . 1 1 74 74 CYS CA C 13 56.659 0.300 . 1 . . . . 74 C CA . 16822 1 595 . 1 1 74 74 CYS CB C 13 30.889 0.300 . 1 . . . . 74 C CB . 16822 1 596 . 1 1 74 74 CYS N N 15 115.520 0.300 . 1 . . . . 74 C N . 16822 1 597 . 1 1 75 75 GLU H H 1 8.474 0.020 . 1 . . . . 75 E H . 16822 1 598 . 1 1 75 75 GLU HA H 1 4.577 0.020 . 1 . . . . 75 E HA . 16822 1 599 . 1 1 75 75 GLU HB2 H 1 1.813 0.020 . 2 . . . . 75 E HB2 . 16822 1 600 . 1 1 75 75 GLU HB3 H 1 2.069 0.020 . 2 . . . . 75 E HB3 . 16822 1 601 . 1 1 75 75 GLU C C 13 174.435 0.300 . 1 . . . . 75 E C . 16822 1 602 . 1 1 75 75 GLU CA C 13 55.030 0.300 . 1 . . . . 75 E CA . 16822 1 603 . 1 1 75 75 GLU CB C 13 33.200 0.300 . 1 . . . . 75 E CB . 16822 1 604 . 1 1 75 75 GLU CG C 13 37.040 0.300 . 1 . . . . 75 E CG . 16822 1 605 . 1 1 75 75 GLU N N 15 122.313 0.300 . 1 . . . . 75 E N . 16822 1 606 . 1 1 76 76 VAL H H 1 8.361 0.020 . 1 . . . . 76 V H . 16822 1 607 . 1 1 76 76 VAL HA H 1 4.827 0.020 . 1 . . . . 76 V HA . 16822 1 608 . 1 1 76 76 VAL HB H 1 1.820 0.020 . 1 . . . . 76 V HB . 16822 1 609 . 1 1 76 76 VAL C C 13 173.840 0.300 . 1 . . . . 76 V C . 16822 1 610 . 1 1 76 76 VAL CA C 13 60.642 0.300 . 1 . . . . 76 V CA . 16822 1 611 . 1 1 76 76 VAL CB C 13 34.304 0.300 . 1 . . . . 76 V CB . 16822 1 612 . 1 1 76 76 VAL CG1 C 13 20.931 0.300 . 2 . . . . 76 V CG1 . 16822 1 613 . 1 1 76 76 VAL CG2 C 13 22.453 0.300 . 2 . . . . 76 V CG2 . 16822 1 614 . 1 1 76 76 VAL N N 15 119.932 0.300 . 1 . . . . 76 V N . 16822 1 615 . 1 1 77 77 ALA H H 1 9.187 0.020 . 1 . . . . 77 A H . 16822 1 616 . 1 1 77 77 ALA HA H 1 4.517 0.020 . 1 . . . . 77 A HA . 16822 1 617 . 1 1 77 77 ALA C C 13 176.168 0.300 . 1 . . . . 77 A C . 16822 1 618 . 1 1 77 77 ALA CA C 13 49.424 0.300 . 1 . . . . 77 A CA . 16822 1 619 . 1 1 77 77 ALA CB C 13 24.386 0.300 . 1 . . . . 77 A CB . 16822 1 620 . 1 1 77 77 ALA N N 15 127.929 0.300 . 1 . . . . 77 A N . 16822 1 621 . 1 1 78 78 HIS H H 1 8.963 0.020 . 1 . . . . 78 H H . 16822 1 622 . 1 1 78 78 HIS HA H 1 6.053 0.020 . 1 . . . . 78 H HA . 16822 1 623 . 1 1 78 78 HIS HB2 H 1 3.152 0.020 . 2 . . . . 78 H HB2 . 16822 1 624 . 1 1 78 78 HIS HB3 H 1 3.747 0.020 . 2 . . . . 78 H HB3 . 16822 1 625 . 1 1 78 78 HIS C C 13 173.874 0.300 . 1 . . . . 78 H C . 16822 1 626 . 1 1 78 78 HIS CA C 13 53.230 0.300 . 1 . . . . 78 H CA . 16822 1 627 . 1 1 78 78 HIS CB C 13 29.020 0.300 . 1 . . . . 78 H CB . 16822 1 628 . 1 1 78 78 HIS N N 15 114.025 0.300 . 1 . . . . 78 H N . 16822 1 629 . 1 1 79 79 SER H H 1 7.529 0.020 . 1 . . . . 79 S H . 16822 1 630 . 1 1 79 79 SER HA H 1 4.644 0.020 . 1 . . . . 79 S HA . 16822 1 631 . 1 1 79 79 SER C C 13 174.185 0.300 . 1 . . . . 79 S C . 16822 1 632 . 1 1 79 79 SER CA C 13 56.496 0.300 . 1 . . . . 79 S CA . 16822 1 633 . 1 1 79 79 SER CB C 13 65.480 0.300 . 1 . . . . 79 S CB . 16822 1 634 . 1 1 79 79 SER N N 15 108.621 0.300 . 1 . . . . 79 S N . 16822 1 635 . 1 1 80 80 VAL H H 1 8.964 0.020 . 1 . . . . 80 V H . 16822 1 636 . 1 1 80 80 VAL HA H 1 3.078 0.020 . 1 . . . . 80 V HA . 16822 1 637 . 1 1 80 80 VAL HB H 1 1.499 0.020 . 1 . . . . 80 V HB . 16822 1 638 . 1 1 80 80 VAL C C 13 176.788 0.300 . 1 . . . . 80 V C . 16822 1 639 . 1 1 80 80 VAL CA C 13 66.251 0.300 . 1 . . . . 80 V CA . 16822 1 640 . 1 1 80 80 VAL CB C 13 31.281 0.300 . 1 . . . . 80 V CB . 16822 1 641 . 1 1 80 80 VAL CG1 C 13 21.727 0.300 . 2 . . . . 80 V CG1 . 16822 1 642 . 1 1 80 80 VAL CG2 C 13 21.138 0.300 . 2 . . . . 80 V CG2 . 16822 1 643 . 1 1 80 80 VAL N N 15 120.448 0.300 . 1 . . . . 80 V N . 16822 1 644 . 1 1 81 81 GLU H H 1 8.683 0.020 . 1 . . . . 81 E H . 16822 1 645 . 1 1 81 81 GLU HA H 1 3.818 0.020 . 1 . . . . 81 E HA . 16822 1 646 . 1 1 81 81 GLU HB2 H 1 2.080 0.020 . 2 . . . . 81 E HB2 . 16822 1 647 . 1 1 81 81 GLU HB3 H 1 1.950 0.020 . 2 . . . . 81 E HB3 . 16822 1 648 . 1 1 81 81 GLU HG2 H 1 2.480 0.020 . 2 . . . . 81 E HG2 . 16822 1 649 . 1 1 81 81 GLU HG3 H 1 2.260 0.020 . 2 . . . . 81 E HG3 . 16822 1 650 . 1 1 81 81 GLU C C 13 179.646 0.300 . 1 . . . . 81 E C . 16822 1 651 . 1 1 81 81 GLU CA C 13 60.842 0.300 . 1 . . . . 81 E CA . 16822 1 652 . 1 1 81 81 GLU CB C 13 28.695 0.300 . 1 . . . . 81 E CB . 16822 1 653 . 1 1 81 81 GLU CG C 13 37.068 0.300 . 1 . . . . 81 E CG . 16822 1 654 . 1 1 81 81 GLU N N 15 118.360 0.300 . 1 . . . . 81 E N . 16822 1 655 . 1 1 82 82 GLU H H 1 8.037 0.020 . 1 . . . . 82 E H . 16822 1 656 . 1 1 82 82 GLU HA H 1 4.133 0.020 . 1 . . . . 82 E HA . 16822 1 657 . 1 1 82 82 GLU HB2 H 1 2.187 0.020 . 2 . . . . 82 E HB2 . 16822 1 658 . 1 1 82 82 GLU HB3 H 1 2.126 0.020 . 2 . . . . 82 E HB3 . 16822 1 659 . 1 1 82 82 GLU HG2 H 1 2.526 0.020 . 2 . . . . 82 E HG2 . 16822 1 660 . 1 1 82 82 GLU HG3 H 1 2.391 0.020 . 2 . . . . 82 E HG3 . 16822 1 661 . 1 1 82 82 GLU C C 13 179.087 0.300 . 1 . . . . 82 E C . 16822 1 662 . 1 1 82 82 GLU CA C 13 59.504 0.300 . 1 . . . . 82 E CA . 16822 1 663 . 1 1 82 82 GLU CB C 13 30.646 0.300 . 1 . . . . 82 E CB . 16822 1 664 . 1 1 82 82 GLU CG C 13 36.986 0.300 . 1 . . . . 82 E CG . 16822 1 665 . 1 1 82 82 GLU N N 15 119.394 0.300 . 1 . . . . 82 E N . 16822 1 666 . 1 1 83 83 VAL H H 1 7.574 0.020 . 1 . . . . 83 V H . 16822 1 667 . 1 1 83 83 VAL HA H 1 3.324 0.020 . 1 . . . . 83 V HA . 16822 1 668 . 1 1 83 83 VAL HB H 1 2.230 0.020 . 1 . . . . 83 V HB . 16822 1 669 . 1 1 83 83 VAL C C 13 177.667 0.300 . 1 . . . . 83 V C . 16822 1 670 . 1 1 83 83 VAL CA C 13 67.877 0.300 . 1 . . . . 83 V CA . 16822 1 671 . 1 1 83 83 VAL CB C 13 30.825 0.300 . 1 . . . . 83 V CB . 16822 1 672 . 1 1 83 83 VAL CG1 C 13 24.549 0.300 . 2 . . . . 83 V CG1 . 16822 1 673 . 1 1 83 83 VAL CG2 C 13 21.737 0.300 . 2 . . . . 83 V CG2 . 16822 1 674 . 1 1 83 83 VAL N N 15 119.692 0.300 . 1 . . . . 83 V N . 16822 1 675 . 1 1 84 84 PHE H H 1 8.300 0.020 . 1 . . . . 84 F H . 16822 1 676 . 1 1 84 84 PHE HA H 1 4.193 0.020 . 1 . . . . 84 F HA . 16822 1 677 . 1 1 84 84 PHE C C 13 178.368 0.300 . 1 . . . . 84 F C . 16822 1 678 . 1 1 84 84 PHE CA C 13 59.098 0.300 . 1 . . . . 84 F CA . 16822 1 679 . 1 1 84 84 PHE CB C 13 36.736 0.300 . 1 . . . . 84 F CB . 16822 1 680 . 1 1 84 84 PHE N N 15 117.959 0.300 . 1 . . . . 84 F N . 16822 1 681 . 1 1 85 85 GLU H H 1 8.119 0.020 . 1 . . . . 85 E H . 16822 1 682 . 1 1 85 85 GLU HA H 1 4.210 0.020 . 1 . . . . 85 E HA . 16822 1 683 . 1 1 85 85 GLU HB2 H 1 2.129 0.020 . 2 . . . . 85 E HB2 . 16822 1 684 . 1 1 85 85 GLU HB3 H 1 2.191 0.020 . 2 . . . . 85 E HB3 . 16822 1 685 . 1 1 85 85 GLU HG2 H 1 2.255 0.020 . 2 . . . . 85 E HG2 . 16822 1 686 . 1 1 85 85 GLU HG3 H 1 2.424 0.020 . 2 . . . . 85 E HG3 . 16822 1 687 . 1 1 85 85 GLU C C 13 179.806 0.300 . 1 . . . . 85 E C . 16822 1 688 . 1 1 85 85 GLU CA C 13 59.098 0.300 . 1 . . . . 85 E CA . 16822 1 689 . 1 1 85 85 GLU CB C 13 29.182 0.300 . 1 . . . . 85 E CB . 16822 1 690 . 1 1 85 85 GLU CG C 13 35.360 0.300 . 1 . . . . 85 E CG . 16822 1 691 . 1 1 85 85 GLU N N 15 120.750 0.300 . 1 . . . . 85 E N . 16822 1 692 . 1 1 86 86 LEU H H 1 8.395 0.020 . 1 . . . . 86 L H . 16822 1 693 . 1 1 86 86 LEU HA H 1 4.177 0.020 . 1 . . . . 86 L HA . 16822 1 694 . 1 1 86 86 LEU HB2 H 1 1.415 0.020 . 2 . . . . 86 L HB2 . 16822 1 695 . 1 1 86 86 LEU HB3 H 1 2.123 0.020 . 2 . . . . 86 L HB3 . 16822 1 696 . 1 1 86 86 LEU C C 13 180.067 0.300 . 1 . . . . 86 L C . 16822 1 697 . 1 1 86 86 LEU CA C 13 57.798 0.300 . 1 . . . . 86 L CA . 16822 1 698 . 1 1 86 86 LEU CB C 13 42.677 0.300 . 1 . . . . 86 L CB . 16822 1 699 . 1 1 86 86 LEU CD1 C 13 25.611 0.300 . 2 . . . . 86 L CD1 . 16822 1 700 . 1 1 86 86 LEU CD2 C 13 22.400 0.300 . 2 . . . . 86 L CD2 . 16822 1 701 . 1 1 86 86 LEU CG C 13 26.900 0.300 . 1 . . . . 86 L CG . 16822 1 702 . 1 1 86 86 LEU N N 15 119.857 0.300 . 1 . . . . 86 L N . 16822 1 703 . 1 1 87 87 CYS H H 1 7.807 0.020 . 1 . . . . 87 C H . 16822 1 704 . 1 1 87 87 CYS HA H 1 4.531 0.020 . 1 . . . . 87 C HA . 16822 1 705 . 1 1 87 87 CYS HB2 H 1 3.024 0.020 . 2 . . . . 87 C HB2 . 16822 1 706 . 1 1 87 87 CYS HB3 H 1 2.787 0.020 . 2 . . . . 87 C HB3 . 16822 1 707 . 1 1 87 87 CYS C C 13 174.702 0.300 . 1 . . . . 87 C C . 16822 1 708 . 1 1 87 87 CYS CA C 13 59.585 0.300 . 1 . . . . 87 C CA . 16822 1 709 . 1 1 87 87 CYS CB C 13 28.800 0.300 . 1 . . . . 87 C CB . 16822 1 710 . 1 1 87 87 CYS N N 15 113.283 0.300 . 1 . . . . 87 C N . 16822 1 711 . 1 1 88 88 LYS H H 1 7.047 0.020 . 1 . . . . 88 K H . 16822 1 712 . 1 1 88 88 LYS HA H 1 4.086 0.020 . 1 . . . . 88 K HA . 16822 1 713 . 1 1 88 88 LYS HG2 H 1 1.519 0.020 . 2 . . . . 88 K HG2 . 16822 1 714 . 1 1 88 88 LYS HG3 H 1 1.304 0.020 . 2 . . . . 88 K HG3 . 16822 1 715 . 1 1 88 88 LYS C C 13 171.979 0.300 . 1 . . . . 88 K C . 16822 1 716 . 1 1 88 88 LYS CA C 13 59.341 0.300 . 1 . . . . 88 K CA . 16822 1 717 . 1 1 88 88 LYS CB C 13 32.271 0.300 . 1 . . . . 88 K CB . 16822 1 718 . 1 1 88 88 LYS CD C 13 29.589 0.300 . 1 . . . . 88 K CD . 16822 1 719 . 1 1 88 88 LYS CE C 13 41.945 0.300 . 1 . . . . 88 K CE . 16822 1 720 . 1 1 88 88 LYS CG C 13 23.248 0.300 . 1 . . . . 88 K CG . 16822 1 721 . 1 1 88 88 LYS N N 15 119.718 0.300 . 1 . . . . 88 K N . 16822 1 722 . 1 1 89 89 ASN H H 1 8.817 0.020 . 1 . . . . 89 N H . 16822 1 723 . 1 1 89 89 ASN HA H 1 4.926 0.020 . 1 . . . . 89 N HA . 16822 1 724 . 1 1 89 89 ASN HB2 H 1 2.639 0.020 . 2 . . . . 89 N HB2 . 16822 1 725 . 1 1 89 89 ASN HB3 H 1 2.985 0.020 . 2 . . . . 89 N HB3 . 16822 1 726 . 1 1 89 89 ASN HD21 H 1 6.922 0.020 . 2 . . . . 89 N HD21 . 16822 1 727 . 1 1 89 89 ASN HD22 H 1 7.112 0.020 . 2 . . . . 89 N HD22 . 16822 1 728 . 1 1 89 89 ASN C C 13 175.292 0.300 . 1 . . . . 89 N C . 16822 1 729 . 1 1 89 89 ASN CA C 13 53.001 0.300 . 1 . . . . 89 N CA . 16822 1 730 . 1 1 89 89 ASN CB C 13 38.612 0.300 . 1 . . . . 89 N CB . 16822 1 731 . 1 1 89 89 ASN N N 15 116.877 0.300 . 1 . . . . 89 N N . 16822 1 732 . 1 1 90 90 GLU H H 1 7.816 0.020 . 1 . . . . 90 E H . 16822 1 733 . 1 1 90 90 GLU HA H 1 4.440 0.020 . 1 . . . . 90 E HA . 16822 1 734 . 1 1 90 90 GLU HG2 H 1 2.069 0.020 . 2 . . . . 90 E HG2 . 16822 1 735 . 1 1 90 90 GLU HG3 H 1 2.319 0.020 . 2 . . . . 90 E HG3 . 16822 1 736 . 1 1 90 90 GLU C C 13 176.462 0.300 . 1 . . . . 90 E C . 16822 1 737 . 1 1 90 90 GLU CA C 13 58.366 0.300 . 1 . . . . 90 E CA . 16822 1 738 . 1 1 90 90 GLU CB C 13 29.530 0.300 . 1 . . . . 90 E CB . 16822 1 739 . 1 1 90 90 GLU CG C 13 34.870 0.300 . 1 . . . . 90 E CG . 16822 1 740 . 1 1 90 90 GLU N N 15 120.118 0.300 . 1 . . . . 90 E N . 16822 1 741 . 1 1 91 91 GLU H H 1 8.775 0.020 . 1 . . . . 91 E H . 16822 1 742 . 1 1 91 91 GLU HA H 1 4.220 0.020 . 1 . . . . 91 E HA . 16822 1 743 . 1 1 91 91 GLU HB2 H 1 2.722 0.020 . 2 . . . . 91 E HB2 . 16822 1 744 . 1 1 91 91 GLU HB3 H 1 2.092 0.020 . 2 . . . . 91 E HB3 . 16822 1 745 . 1 1 91 91 GLU HG2 H 1 2.403 0.020 . 2 . . . . 91 E HG2 . 16822 1 746 . 1 1 91 91 GLU HG3 H 1 2.320 0.020 . 2 . . . . 91 E HG3 . 16822 1 747 . 1 1 91 91 GLU C C 13 177.738 0.300 . 1 . . . . 91 E C . 16822 1 748 . 1 1 91 91 GLU CA C 13 58.430 0.300 . 1 . . . . 91 E CA . 16822 1 749 . 1 1 91 91 GLU CB C 13 30.810 0.300 . 1 . . . . 91 E CB . 16822 1 750 . 1 1 91 91 GLU CG C 13 36.173 0.300 . 1 . . . . 91 E CG . 16822 1 751 . 1 1 91 91 GLU N N 15 121.734 0.300 . 1 . . . . 91 E N . 16822 1 752 . 1 1 92 92 GLU H H 1 8.011 0.020 . 1 . . . . 92 E H . 16822 1 753 . 1 1 92 92 GLU HA H 1 5.025 0.020 . 1 . . . . 92 E HA . 16822 1 754 . 1 1 92 92 GLU HG2 H 1 1.800 0.020 . 2 . . . . 92 E HG2 . 16822 1 755 . 1 1 92 92 GLU HG3 H 1 0.949 0.020 . 2 . . . . 92 E HG3 . 16822 1 756 . 1 1 92 92 GLU C C 13 174.214 0.300 . 1 . . . . 92 E C . 16822 1 757 . 1 1 92 92 GLU CA C 13 55.600 0.300 . 1 . . . . 92 E CA . 16822 1 758 . 1 1 92 92 GLU CB C 13 32.397 0.300 . 1 . . . . 92 E CB . 16822 1 759 . 1 1 92 92 GLU CG C 13 33.800 0.300 . 1 . . . . 92 E CG . 16822 1 760 . 1 1 92 92 GLU N N 15 120.599 0.300 . 1 . . . . 92 E N . 16822 1 761 . 1 1 93 93 ILE H H 1 8.491 0.020 . 1 . . . . 93 I H . 16822 1 762 . 1 1 93 93 ILE HA H 1 4.813 0.020 . 1 . . . . 93 I HA . 16822 1 763 . 1 1 93 93 ILE HB H 1 1.688 0.020 . 1 . . . . 93 I HB . 16822 1 764 . 1 1 93 93 ILE C C 13 172.068 0.300 . 1 . . . . 93 I C . 16822 1 765 . 1 1 93 93 ILE CA C 13 58.279 0.300 . 1 . . . . 93 I CA . 16822 1 766 . 1 1 93 93 ILE CB C 13 40.245 0.300 . 1 . . . . 93 I CB . 16822 1 767 . 1 1 93 93 ILE CD1 C 13 13.090 0.300 . 1 . . . . 93 I CD1 . 16822 1 768 . 1 1 93 93 ILE CG2 C 13 17.880 0.300 . 1 . . . . 93 I CG2 . 16822 1 769 . 1 1 93 93 ILE N N 15 117.888 0.300 . 1 . . . . 93 I N . 16822 1 770 . 1 1 94 94 PHE H H 1 8.467 0.020 . 1 . . . . 94 F H . 16822 1 771 . 1 1 94 94 PHE HA H 1 5.222 0.020 . 1 . . . . 94 F HA . 16822 1 772 . 1 1 94 94 PHE HB2 H 1 2.430 0.020 . 2 . . . . 94 F HB2 . 16822 1 773 . 1 1 94 94 PHE HB3 H 1 3.149 0.020 . 2 . . . . 94 F HB3 . 16822 1 774 . 1 1 94 94 PHE HZ H 1 6.900 0.020 . 1 . . . . 94 F HZ . 16822 1 775 . 1 1 94 94 PHE C C 13 175.033 0.300 . 1 . . . . 94 F C . 16822 1 776 . 1 1 94 94 PHE CA C 13 56.415 0.300 . 1 . . . . 94 F CA . 16822 1 777 . 1 1 94 94 PHE CB C 13 40.400 0.300 . 1 . . . . 94 F CB . 16822 1 778 . 1 1 94 94 PHE N N 15 119.080 0.300 . 1 . . . . 94 F N . 16822 1 779 . 1 1 95 95 ILE H H 1 10.096 0.020 . 1 . . . . 95 I H . 16822 1 780 . 1 1 95 95 ILE HA H 1 4.052 0.020 . 1 . . . . 95 I HA . 16822 1 781 . 1 1 95 95 ILE HB H 1 2.504 0.020 . 1 . . . . 95 I HB . 16822 1 782 . 1 1 95 95 ILE HG12 H 1 1.752 0.020 . 2 . . . . 95 I HG12 . 16822 1 783 . 1 1 95 95 ILE HG13 H 1 0.953 0.020 . 2 . . . . 95 I HG13 . 16822 1 784 . 1 1 95 95 ILE C C 13 175.661 0.300 . 1 . . . . 95 I C . 16822 1 785 . 1 1 95 95 ILE CA C 13 60.010 0.300 . 1 . . . . 95 I CA . 16822 1 786 . 1 1 95 95 ILE CB C 13 33.690 0.300 . 1 . . . . 95 I CB . 16822 1 787 . 1 1 95 95 ILE CD1 C 13 7.524 0.300 . 1 . . . . 95 I CD1 . 16822 1 788 . 1 1 95 95 ILE CG1 C 13 26.637 0.300 . 1 . . . . 95 I CG1 . 16822 1 789 . 1 1 95 95 ILE CG2 C 13 19.131 0.300 . 1 . . . . 95 I CG2 . 16822 1 790 . 1 1 95 95 ILE N N 15 125.566 0.300 . 1 . . . . 95 I N . 16822 1 791 . 1 1 96 96 PHE H H 1 9.700 0.020 . 1 . . . . 96 F H . 16822 1 792 . 1 1 96 96 PHE HA H 1 5.083 0.020 . 1 . . . . 96 F HA . 16822 1 793 . 1 1 96 96 PHE HB2 H 1 2.927 0.020 . 2 . . . . 96 F QB . 16822 1 794 . 1 1 96 96 PHE HB3 H 1 2.927 0.020 . 2 . . . . 96 F QB . 16822 1 795 . 1 1 96 96 PHE CA C 13 57.065 0.300 . 1 . . . . 96 F CA . 16822 1 796 . 1 1 96 96 PHE CB C 13 44.200 0.300 . 1 . . . . 96 F CB . 16822 1 797 . 1 1 96 96 PHE N N 15 133.477 0.300 . 1 . . . . 96 F N . 16822 1 798 . 1 1 97 97 GLY HA2 H 1 4.066 0.020 . 2 . . . . 97 G HA2 . 16822 1 799 . 1 1 97 97 GLY HA3 H 1 2.419 0.020 . 2 . . . . 97 G HA3 . 16822 1 800 . 1 1 97 97 GLY CA C 13 41.782 0.300 . 1 . . . . 97 G CA . 16822 1 801 . 1 1 98 98 GLY H H 1 9.683 0.020 . 1 . . . . 98 G H . 16822 1 802 . 1 1 98 98 GLY HA2 H 1 4.110 0.020 . 2 . . . . 98 G HA2 . 16822 1 803 . 1 1 98 98 GLY HA3 H 1 3.650 0.020 . 2 . . . . 98 G HA3 . 16822 1 804 . 1 1 98 98 GLY C C 13 173.306 0.300 . 1 . . . . 98 G C . 16822 1 805 . 1 1 98 98 GLY CA C 13 46.416 0.300 . 1 . . . . 98 G CA . 16822 1 806 . 1 1 98 98 GLY N N 15 116.771 0.300 . 1 . . . . 98 G N . 16822 1 807 . 1 1 99 99 ALA H H 1 7.024 0.020 . 1 . . . . 99 A H . 16822 1 808 . 1 1 99 99 ALA HA H 1 4.133 0.020 . 1 . . . . 99 A HA . 16822 1 809 . 1 1 99 99 ALA C C 13 175.431 0.300 . 1 . . . . 99 A C . 16822 1 810 . 1 1 99 99 ALA CA C 13 56.484 0.300 . 1 . . . . 99 A CA . 16822 1 811 . 1 1 99 99 ALA CB C 13 19.427 0.300 . 1 . . . . 99 A CB . 16822 1 812 . 1 1 99 99 ALA N N 15 122.507 0.300 . 1 . . . . 99 A N . 16822 1 813 . 1 1 100 100 GLN H H 1 9.426 0.020 . 1 . . . . 100 Q H . 16822 1 814 . 1 1 100 100 GLN HA H 1 4.207 0.020 . 1 . . . . 100 Q HA . 16822 1 815 . 1 1 100 100 GLN HB2 H 1 2.310 0.020 . 2 . . . . 100 Q HB2 . 16822 1 816 . 1 1 100 100 GLN HB3 H 1 2.697 0.020 . 2 . . . . 100 Q HB3 . 16822 1 817 . 1 1 100 100 GLN HG2 H 1 2.515 0.020 . 2 . . . . 100 Q HG2 . 16822 1 818 . 1 1 100 100 GLN HG3 H 1 3.100 0.020 . 2 . . . . 100 Q HG3 . 16822 1 819 . 1 1 100 100 GLN C C 13 179.746 0.300 . 1 . . . . 100 Q C . 16822 1 820 . 1 1 100 100 GLN CA C 13 59.667 0.300 . 1 . . . . 100 Q CA . 16822 1 821 . 1 1 100 100 GLN CB C 13 27.800 0.300 . 1 . . . . 100 Q CB . 16822 1 822 . 1 1 100 100 GLN CG C 13 34.466 0.300 . 1 . . . . 100 Q CG . 16822 1 823 . 1 1 100 100 GLN N N 15 120.516 0.300 . 1 . . . . 100 Q N . 16822 1 824 . 1 1 101 101 ILE H H 1 7.481 0.020 . 1 . . . . 101 I H . 16822 1 825 . 1 1 101 101 ILE HA H 1 3.867 0.020 . 1 . . . . 101 I HA . 16822 1 826 . 1 1 101 101 ILE HB H 1 1.422 0.020 . 1 . . . . 101 I HB . 16822 1 827 . 1 1 101 101 ILE HG12 H 1 1.391 0.020 . 2 . . . . 101 I HG12 . 16822 1 828 . 1 1 101 101 ILE HG13 H 1 0.731 0.020 . 2 . . . . 101 I HG13 . 16822 1 829 . 1 1 101 101 ILE C C 13 178.246 0.300 . 1 . . . . 101 I C . 16822 1 830 . 1 1 101 101 ILE CA C 13 62.674 0.300 . 1 . . . . 101 I CA . 16822 1 831 . 1 1 101 101 ILE CB C 13 36.788 0.300 . 1 . . . . 101 I CB . 16822 1 832 . 1 1 101 101 ILE CD1 C 13 12.030 0.300 . 1 . . . . 101 I CD1 . 16822 1 833 . 1 1 101 101 ILE CG1 C 13 33.328 0.300 . 1 . . . . 101 I CG1 . 16822 1 834 . 1 1 101 101 ILE CG2 C 13 20.403 0.300 . 1 . . . . 101 I CG2 . 16822 1 835 . 1 1 101 101 ILE N N 15 125.319 0.300 . 1 . . . . 101 I N . 16822 1 836 . 1 1 102 102 TYR H H 1 8.500 0.020 . 1 . . . . 102 Y H . 16822 1 837 . 1 1 102 102 TYR HA H 1 4.130 0.020 . 1 . . . . 102 Y HA . 16822 1 838 . 1 1 102 102 TYR C C 13 177.859 0.300 . 1 . . . . 102 Y C . 16822 1 839 . 1 1 102 102 TYR CA C 13 60.073 0.300 . 1 . . . . 102 Y CA . 16822 1 840 . 1 1 102 102 TYR CB C 13 36.986 0.300 . 1 . . . . 102 Y CB . 16822 1 841 . 1 1 102 102 TYR N N 15 121.329 0.300 . 1 . . . . 102 Y N . 16822 1 842 . 1 1 103 103 ASP H H 1 7.950 0.020 . 1 . . . . 103 D H . 16822 1 843 . 1 1 103 103 ASP HA H 1 4.404 0.020 . 1 . . . . 103 D HA . 16822 1 844 . 1 1 103 103 ASP C C 13 178.985 0.300 . 1 . . . . 103 D C . 16822 1 845 . 1 1 103 103 ASP CA C 13 57.716 0.300 . 1 . . . . 103 D CA . 16822 1 846 . 1 1 103 103 ASP CB C 13 41.539 0.300 . 1 . . . . 103 D CB . 16822 1 847 . 1 1 103 103 ASP N N 15 117.025 0.300 . 1 . . . . 103 D N . 16822 1 848 . 1 1 104 104 LEU H H 1 7.856 0.020 . 1 . . . . 104 L H . 16822 1 849 . 1 1 104 104 LEU HA H 1 4.043 0.020 . 1 . . . . 104 L HA . 16822 1 850 . 1 1 104 104 LEU HB2 H 1 1.577 0.020 . 2 . . . . 104 L HB2 . 16822 1 851 . 1 1 104 104 LEU HB3 H 1 1.760 0.020 . 2 . . . . 104 L HB3 . 16822 1 852 . 1 1 104 104 LEU HG H 1 0.949 0.020 . 1 . . . . 104 L HG . 16822 1 853 . 1 1 104 104 LEU C C 13 177.653 0.300 . 1 . . . . 104 L C . 16822 1 854 . 1 1 104 104 LEU CA C 13 57.228 0.300 . 1 . . . . 104 L CA . 16822 1 855 . 1 1 104 104 LEU CB C 13 43.002 0.300 . 1 . . . . 104 L CB . 16822 1 856 . 1 1 104 104 LEU CD1 C 13 24.350 0.300 . 2 . . . . 104 L CD1 . 16822 1 857 . 1 1 104 104 LEU CD2 C 13 23.551 0.300 . 2 . . . . 104 L CD2 . 16822 1 858 . 1 1 104 104 LEU CG C 13 25.351 0.300 . 1 . . . . 104 L CG . 16822 1 859 . 1 1 104 104 LEU N N 15 119.267 0.300 . 1 . . . . 104 L N . 16822 1 860 . 1 1 105 105 PHE H H 1 7.736 0.020 . 1 . . . . 105 F H . 16822 1 861 . 1 1 105 105 PHE HA H 1 4.898 0.020 . 1 . . . . 105 F HA . 16822 1 862 . 1 1 105 105 PHE HB2 H 1 3.160 0.020 . 2 . . . . 105 F HB2 . 16822 1 863 . 1 1 105 105 PHE HB3 H 1 3.780 0.020 . 2 . . . . 105 F HB3 . 16822 1 864 . 1 1 105 105 PHE C C 13 175.842 0.300 . 1 . . . . 105 F C . 16822 1 865 . 1 1 105 105 PHE CA C 13 59.423 0.300 . 1 . . . . 105 F CA . 16822 1 866 . 1 1 105 105 PHE CB C 13 41.701 0.300 . 1 . . . . 105 F CB . 16822 1 867 . 1 1 105 105 PHE N N 15 109.684 0.300 . 1 . . . . 105 F N . 16822 1 868 . 1 1 106 106 LEU H H 1 7.976 0.020 . 1 . . . . 106 L H . 16822 1 869 . 1 1 106 106 LEU HA H 1 4.329 0.020 . 1 . . . . 106 L HA . 16822 1 870 . 1 1 106 106 LEU HB2 H 1 1.816 0.020 . 2 . . . . 106 L HB2 . 16822 1 871 . 1 1 106 106 LEU HB3 H 1 2.280 0.020 . 2 . . . . 106 L HB3 . 16822 1 872 . 1 1 106 106 LEU HG H 1 1.981 0.020 . 1 . . . . 106 L HG . 16822 1 873 . 1 1 106 106 LEU CA C 13 57.700 0.300 . 1 . . . . 106 L CA . 16822 1 874 . 1 1 106 106 LEU CB C 13 40.320 0.300 . 1 . . . . 106 L CB . 16822 1 875 . 1 1 106 106 LEU CD1 C 13 20.932 0.300 . 2 . . . . 106 L CD1 . 16822 1 876 . 1 1 106 106 LEU CG C 13 27.318 0.300 . 1 . . . . 106 L CG . 16822 1 877 . 1 1 106 106 LEU N N 15 126.680 0.300 . 1 . . . . 106 L N . 16822 1 878 . 1 1 107 107 PRO HA H 1 4.236 0.020 . 1 . . . . 107 P HA . 16822 1 879 . 1 1 107 107 PRO HB2 H 1 2.052 0.020 . 2 . . . . 107 P HB2 . 16822 1 880 . 1 1 107 107 PRO HB3 H 1 0.385 0.020 . 2 . . . . 107 P HB3 . 16822 1 881 . 1 1 107 107 PRO HD2 H 1 3.335 0.020 . 2 . . . . 107 P HD2 . 16822 1 882 . 1 1 107 107 PRO HD3 H 1 3.781 0.020 . 2 . . . . 107 P HD3 . 16822 1 883 . 1 1 107 107 PRO C C 13 176.759 0.300 . 1 . . . . 107 P C . 16822 1 884 . 1 1 107 107 PRO CA C 13 64.707 0.300 . 1 . . . . 107 P CA . 16822 1 885 . 1 1 107 107 PRO CB C 13 30.808 0.300 . 1 . . . . 107 P CB . 16822 1 886 . 1 1 107 107 PRO CD C 13 50.827 0.300 . 1 . . . . 107 P CD . 16822 1 887 . 1 1 107 107 PRO CG C 13 27.919 0.300 . 1 . . . . 107 P CG . 16822 1 888 . 1 1 108 108 TYR H H 1 7.874 0.020 . 1 . . . . 108 Y H . 16822 1 889 . 1 1 108 108 TYR HA H 1 4.644 0.020 . 1 . . . . 108 Y HA . 16822 1 890 . 1 1 108 108 TYR HB2 H 1 3.690 0.020 . 2 . . . . 108 Y HB2 . 16822 1 891 . 1 1 108 108 TYR HB3 H 1 3.000 0.020 . 2 . . . . 108 Y HB3 . 16822 1 892 . 1 1 108 108 TYR C C 13 175.197 0.300 . 1 . . . . 108 Y C . 16822 1 893 . 1 1 108 108 TYR CA C 13 56.659 0.300 . 1 . . . . 108 Y CA . 16822 1 894 . 1 1 108 108 TYR CB C 13 40.970 0.300 . 1 . . . . 108 Y CB . 16822 1 895 . 1 1 108 108 TYR N N 15 112.543 0.300 . 1 . . . . 108 Y N . 16822 1 896 . 1 1 109 109 VAL H H 1 7.069 0.020 . 1 . . . . 109 V H . 16822 1 897 . 1 1 109 109 VAL HA H 1 3.926 0.020 . 1 . . . . 109 V HA . 16822 1 898 . 1 1 109 109 VAL HB H 1 1.604 0.020 . 1 . . . . 109 V HB . 16822 1 899 . 1 1 109 109 VAL C C 13 173.682 0.300 . 1 . . . . 109 V C . 16822 1 900 . 1 1 109 109 VAL CA C 13 62.837 0.300 . 1 . . . . 109 V CA . 16822 1 901 . 1 1 109 109 VAL CB C 13 32.434 0.300 . 1 . . . . 109 V CB . 16822 1 902 . 1 1 109 109 VAL CG1 C 13 24.874 0.300 . 2 . . . . 109 V CG1 . 16822 1 903 . 1 1 109 109 VAL CG2 C 13 18.045 0.300 . 2 . . . . 109 V CG2 . 16822 1 904 . 1 1 109 109 VAL N N 15 117.837 0.300 . 1 . . . . 109 V N . 16822 1 905 . 1 1 110 110 ASP H H 1 9.748 0.020 . 1 . . . . 110 D H . 16822 1 906 . 1 1 110 110 ASP HA H 1 4.940 0.020 . 1 . . . . 110 D HA . 16822 1 907 . 1 1 110 110 ASP C C 13 175.955 0.300 . 1 . . . . 110 D C . 16822 1 908 . 1 1 110 110 ASP CA C 13 56.171 0.300 . 1 . . . . 110 D CA . 16822 1 909 . 1 1 110 110 ASP CB C 13 45.359 0.300 . 1 . . . . 110 D CB . 16822 1 910 . 1 1 110 110 ASP N N 15 123.925 0.300 . 1 . . . . 110 D N . 16822 1 911 . 1 1 111 111 LYS H H 1 8.011 0.020 . 1 . . . . 111 K H . 16822 1 912 . 1 1 111 111 LYS HA H 1 5.433 0.020 . 1 . . . . 111 K HA . 16822 1 913 . 1 1 111 111 LYS HB2 H 1 2.202 0.020 . 2 . . . . 111 K HB2 . 16822 1 914 . 1 1 111 111 LYS HB3 H 1 2.006 0.020 . 2 . . . . 111 K HB3 . 16822 1 915 . 1 1 111 111 LYS HE2 H 1 2.600 0.020 . 2 . . . . 111 K HE2 . 16822 1 916 . 1 1 111 111 LYS HE3 H 1 3.024 0.020 . 2 . . . . 111 K HE3 . 16822 1 917 . 1 1 111 111 LYS C C 13 174.036 0.300 . 1 . . . . 111 K C . 16822 1 918 . 1 1 111 111 LYS CA C 13 56.903 0.300 . 1 . . . . 111 K CA . 16822 1 919 . 1 1 111 111 LYS CB C 13 36.499 0.300 . 1 . . . . 111 K CB . 16822 1 920 . 1 1 111 111 LYS CD C 13 29.833 0.300 . 1 . . . . 111 K CD . 16822 1 921 . 1 1 111 111 LYS CE C 13 42.433 0.300 . 1 . . . . 111 K CE . 16822 1 922 . 1 1 111 111 LYS CG C 13 26.906 0.300 . 1 . . . . 111 K CG . 16822 1 923 . 1 1 111 111 LYS N N 15 120.303 0.300 . 1 . . . . 111 K N . 16822 1 924 . 1 1 112 112 LEU H H 1 9.101 0.020 . 1 . . . . 112 L H . 16822 1 925 . 1 1 112 112 LEU HA H 1 4.926 0.020 . 1 . . . . 112 L HA . 16822 1 926 . 1 1 112 112 LEU HB2 H 1 1.705 0.020 . 2 . . . . 112 L HB2 . 16822 1 927 . 1 1 112 112 LEU HB3 H 1 1.229 0.020 . 2 . . . . 112 L HB3 . 16822 1 928 . 1 1 112 112 LEU HG H 1 0.913 0.020 . 1 . . . . 112 L HG . 16822 1 929 . 1 1 112 112 LEU C C 13 174.359 0.300 . 1 . . . . 112 L C . 16822 1 930 . 1 1 112 112 LEU CA C 13 53.651 0.300 . 1 . . . . 112 L CA . 16822 1 931 . 1 1 112 112 LEU CB C 13 45.928 0.300 . 1 . . . . 112 L CB . 16822 1 932 . 1 1 112 112 LEU CD1 C 13 24.375 0.300 . 2 . . . . 112 L CD1 . 16822 1 933 . 1 1 112 112 LEU CD2 C 13 24.625 0.300 . 2 . . . . 112 L CD2 . 16822 1 934 . 1 1 112 112 LEU CG C 13 25.036 0.300 . 1 . . . . 112 L CG . 16822 1 935 . 1 1 112 112 LEU N N 15 122.794 0.300 . 1 . . . . 112 L N . 16822 1 936 . 1 1 113 113 TYR H H 1 9.644 0.020 . 1 . . . . 113 Y H . 16822 1 937 . 1 1 113 113 TYR HA H 1 5.400 0.020 . 1 . . . . 113 Y HA . 16822 1 938 . 1 1 113 113 TYR HB2 H 1 3.271 0.020 . 2 . . . . 113 Y HB2 . 16822 1 939 . 1 1 113 113 TYR HB3 H 1 3.971 0.020 . 2 . . . . 113 Y HB3 . 16822 1 940 . 1 1 113 113 TYR C C 13 175.679 0.300 . 1 . . . . 113 Y C . 16822 1 941 . 1 1 113 113 TYR CA C 13 56.900 0.300 . 1 . . . . 113 Y CA . 16822 1 942 . 1 1 113 113 TYR CB C 13 37.160 0.300 . 1 . . . . 113 Y CB . 16822 1 943 . 1 1 113 113 TYR N N 15 126.204 0.300 . 1 . . . . 113 Y N . 16822 1 944 . 1 1 114 114 ILE H H 1 8.656 0.020 . 1 . . . . 114 I H . 16822 1 945 . 1 1 114 114 ILE HA H 1 5.081 0.020 . 1 . . . . 114 I HA . 16822 1 946 . 1 1 114 114 ILE HB H 1 1.652 0.020 . 1 . . . . 114 I HB . 16822 1 947 . 1 1 114 114 ILE HG12 H 1 1.450 0.020 . 2 . . . . 114 I HG12 . 16822 1 948 . 1 1 114 114 ILE HG13 H 1 0.637 0.020 . 2 . . . . 114 I HG13 . 16822 1 949 . 1 1 114 114 ILE C C 13 175.248 0.300 . 1 . . . . 114 I C . 16822 1 950 . 1 1 114 114 ILE CA C 13 59.562 0.300 . 1 . . . . 114 I CA . 16822 1 951 . 1 1 114 114 ILE CB C 13 42.433 0.300 . 1 . . . . 114 I CB . 16822 1 952 . 1 1 114 114 ILE CD1 C 13 13.005 0.300 . 1 . . . . 114 I CD1 . 16822 1 953 . 1 1 114 114 ILE CG1 C 13 27.000 0.300 . 1 . . . . 114 I CG1 . 16822 1 954 . 1 1 114 114 ILE CG2 C 13 17.423 0.300 . 1 . . . . 114 I CG2 . 16822 1 955 . 1 1 114 114 ILE N N 15 123.627 0.300 . 1 . . . . 114 I N . 16822 1 956 . 1 1 115 115 THR H H 1 9.297 0.020 . 1 . . . . 115 T H . 16822 1 957 . 1 1 115 115 THR HA H 1 5.532 0.020 . 1 . . . . 115 T HA . 16822 1 958 . 1 1 115 115 THR HB H 1 4.119 0.020 . 1 . . . . 115 T HB . 16822 1 959 . 1 1 115 115 THR C C 13 173.418 0.300 . 1 . . . . 115 T C . 16822 1 960 . 1 1 115 115 THR CA C 13 60.642 0.300 . 1 . . . . 115 T CA . 16822 1 961 . 1 1 115 115 THR CB C 13 68.300 0.300 . 1 . . . . 115 T CB . 16822 1 962 . 1 1 115 115 THR CG2 C 13 22.635 0.300 . 1 . . . . 115 T CG2 . 16822 1 963 . 1 1 115 115 THR N N 15 128.021 0.300 . 1 . . . . 115 T N . 16822 1 964 . 1 1 116 116 LYS H H 1 9.441 0.020 . 1 . . . . 116 K H . 16822 1 965 . 1 1 116 116 LYS HA H 1 4.813 0.020 . 1 . . . . 116 K HA . 16822 1 966 . 1 1 116 116 LYS HB2 H 1 1.853 0.020 . 2 . . . . 116 K HB2 . 16822 1 967 . 1 1 116 116 LYS HB3 H 1 2.037 0.020 . 2 . . . . 116 K HB3 . 16822 1 968 . 1 1 116 116 LYS C C 13 175.201 0.300 . 1 . . . . 116 K C . 16822 1 969 . 1 1 116 116 LYS CA C 13 55.114 0.300 . 1 . . . . 116 K CA . 16822 1 970 . 1 1 116 116 LYS CB C 13 33.491 0.300 . 1 . . . . 116 K CB . 16822 1 971 . 1 1 116 116 LYS CD C 13 29.020 0.300 . 1 . . . . 116 K CD . 16822 1 972 . 1 1 116 116 LYS CE C 13 41.539 0.300 . 1 . . . . 116 K CE . 16822 1 973 . 1 1 116 116 LYS CG C 13 26.337 0.300 . 1 . . . . 116 K CG . 16822 1 974 . 1 1 116 116 LYS N N 15 128.143 0.300 . 1 . . . . 116 K N . 16822 1 975 . 1 1 117 117 ILE H H 1 9.113 0.020 . 1 . . . . 117 I H . 16822 1 976 . 1 1 117 117 ILE HA H 1 4.263 0.020 . 1 . . . . 117 I HA . 16822 1 977 . 1 1 117 117 ILE HB H 1 1.063 0.020 . 1 . . . . 117 I HB . 16822 1 978 . 1 1 117 117 ILE HG12 H 1 0.692 0.020 . 2 . . . . 117 I HG12 . 16822 1 979 . 1 1 117 117 ILE HG13 H 1 -0.062 0.020 . 2 . . . . 117 I HG13 . 16822 1 980 . 1 1 117 117 ILE C C 13 177.749 0.300 . 1 . . . . 117 I C . 16822 1 981 . 1 1 117 117 ILE CA C 13 60.610 0.300 . 1 . . . . 117 I CA . 16822 1 982 . 1 1 117 117 ILE CB C 13 38.370 0.300 . 1 . . . . 117 I CB . 16822 1 983 . 1 1 117 117 ILE CD1 C 13 11.786 0.300 . 1 . . . . 117 I CD1 . 16822 1 984 . 1 1 117 117 ILE CG1 C 13 26.591 0.300 . 1 . . . . 117 I CG1 . 16822 1 985 . 1 1 117 117 ILE CG2 C 13 17.801 0.300 . 1 . . . . 117 I CG2 . 16822 1 986 . 1 1 117 117 ILE N N 15 126.048 0.300 . 1 . . . . 117 I N . 16822 1 987 . 1 1 118 118 HIS H H 1 9.347 0.020 . 1 . . . . 118 H H . 16822 1 988 . 1 1 118 118 HIS HA H 1 4.743 0.020 . 1 . . . . 118 H HA . 16822 1 989 . 1 1 118 118 HIS HB2 H 1 3.209 0.020 . 2 . . . . 118 H HB2 . 16822 1 990 . 1 1 118 118 HIS HB3 H 1 2.921 0.020 . 2 . . . . 118 H HB3 . 16822 1 991 . 1 1 118 118 HIS C C 13 174.490 0.300 . 1 . . . . 118 H C . 16822 1 992 . 1 1 118 118 HIS CA C 13 55.428 0.300 . 1 . . . . 118 H CA . 16822 1 993 . 1 1 118 118 HIS CB C 13 27.900 0.300 . 1 . . . . 118 H CB . 16822 1 994 . 1 1 118 118 HIS N N 15 132.047 0.300 . 1 . . . . 118 H N . 16822 1 995 . 1 1 119 119 HIS H H 1 8.636 0.020 . 1 . . . . 119 H H . 16822 1 996 . 1 1 119 119 HIS HA H 1 4.320 0.020 . 1 . . . . 119 H HA . 16822 1 997 . 1 1 119 119 HIS HB2 H 1 2.282 0.020 . 2 . . . . 119 H HB2 . 16822 1 998 . 1 1 119 119 HIS HB3 H 1 2.913 0.020 . 2 . . . . 119 H HB3 . 16822 1 999 . 1 1 119 119 HIS C C 13 171.047 0.300 . 1 . . . . 119 H C . 16822 1 1000 . 1 1 119 119 HIS CA C 13 55.358 0.300 . 1 . . . . 119 H CA . 16822 1 1001 . 1 1 119 119 HIS CB C 13 33.409 0.300 . 1 . . . . 119 H CB . 16822 1 1002 . 1 1 119 119 HIS N N 15 122.529 0.300 . 1 . . . . 119 H N . 16822 1 1003 . 1 1 120 120 ALA H H 1 6.942 0.020 . 1 . . . . 120 A H . 16822 1 1004 . 1 1 120 120 ALA HA H 1 4.955 0.020 . 1 . . . . 120 A HA . 16822 1 1005 . 1 1 120 120 ALA C C 13 174.792 0.300 . 1 . . . . 120 A C . 16822 1 1006 . 1 1 120 120 ALA CA C 13 50.156 0.300 . 1 . . . . 120 A CA . 16822 1 1007 . 1 1 120 120 ALA CB C 13 19.834 0.300 . 1 . . . . 120 A CB . 16822 1 1008 . 1 1 120 120 ALA N N 15 125.097 0.300 . 1 . . . . 120 A N . 16822 1 1009 . 1 1 121 121 PHE H H 1 9.599 0.020 . 1 . . . . 121 F H . 16822 1 1010 . 1 1 121 121 PHE HA H 1 4.686 0.020 . 1 . . . . 121 F HA . 16822 1 1011 . 1 1 121 121 PHE HB2 H 1 2.786 0.020 . 2 . . . . 121 F HB2 . 16822 1 1012 . 1 1 121 121 PHE HB3 H 1 3.265 0.020 . 2 . . . . 121 F HB3 . 16822 1 1013 . 1 1 121 121 PHE HZ H 1 7.694 0.020 . 1 . . . . 121 F HZ . 16822 1 1014 . 1 1 121 121 PHE C C 13 175.802 0.300 . 1 . . . . 121 F C . 16822 1 1015 . 1 1 121 121 PHE CA C 13 56.984 0.300 . 1 . . . . 121 F CA . 16822 1 1016 . 1 1 121 121 PHE CB C 13 40.970 0.300 . 1 . . . . 121 F CB . 16822 1 1017 . 1 1 121 121 PHE N N 15 123.568 0.300 . 1 . . . . 121 F N . 16822 1 1018 . 1 1 122 122 GLU H H 1 8.438 0.020 . 1 . . . . 122 E H . 16822 1 1019 . 1 1 122 122 GLU HA H 1 4.550 0.020 . 1 . . . . 122 E HA . 16822 1 1020 . 1 1 122 122 GLU HG2 H 1 2.250 0.020 . 2 . . . . 122 E HG2 . 16822 1 1021 . 1 1 122 122 GLU HG3 H 1 2.387 0.020 . 2 . . . . 122 E HG3 . 16822 1 1022 . 1 1 122 122 GLU CA C 13 56.200 0.300 . 1 . . . . 122 E CA . 16822 1 1023 . 1 1 122 122 GLU CB C 13 30.133 0.300 . 1 . . . . 122 E CB . 16822 1 1024 . 1 1 122 122 GLU CG C 13 36.502 0.300 . 1 . . . . 122 E CG . 16822 1 1025 . 1 1 122 122 GLU N N 15 120.433 0.300 . 1 . . . . 122 E N . 16822 1 1026 . 1 1 123 123 GLY H H 1 8.560 0.020 . 1 . . . . 123 G H . 16822 1 1027 . 1 1 123 123 GLY HA2 H 1 4.330 0.020 . 2 . . . . 123 G HA2 . 16822 1 1028 . 1 1 123 123 GLY HA3 H 1 3.766 0.020 . 2 . . . . 123 G HA3 . 16822 1 1029 . 1 1 123 123 GLY C C 13 172.003 0.300 . 1 . . . . 123 G C . 16822 1 1030 . 1 1 123 123 GLY CA C 13 45.522 0.300 . 1 . . . . 123 G CA . 16822 1 1031 . 1 1 123 123 GLY N N 15 106.700 0.300 . 1 . . . . 123 G N . 16822 1 1032 . 1 1 124 124 ASP H H 1 8.546 0.020 . 1 . . . . 124 D H . 16822 1 1033 . 1 1 124 124 ASP HA H 1 4.912 0.020 . 1 . . . . 124 D HA . 16822 1 1034 . 1 1 124 124 ASP HB2 H 1 3.238 0.020 . 2 . . . . 124 D HB2 . 16822 1 1035 . 1 1 124 124 ASP HB3 H 1 2.555 0.020 . 2 . . . . 124 D HB3 . 16822 1 1036 . 1 1 124 124 ASP C C 13 175.454 0.300 . 1 . . . . 124 D C . 16822 1 1037 . 1 1 124 124 ASP CA C 13 53.100 0.300 . 1 . . . . 124 D CA . 16822 1 1038 . 1 1 124 124 ASP CB C 13 42.607 0.300 . 1 . . . . 124 D CB . 16822 1 1039 . 1 1 124 124 ASP N N 15 114.392 0.300 . 1 . . . . 124 D N . 16822 1 1040 . 1 1 125 125 THR H H 1 7.240 0.020 . 1 . . . . 125 T H . 16822 1 1041 . 1 1 125 125 THR HA H 1 4.664 0.020 . 1 . . . . 125 T HA . 16822 1 1042 . 1 1 125 125 THR HB H 1 3.529 0.020 . 1 . . . . 125 T HB . 16822 1 1043 . 1 1 125 125 THR C C 13 172.752 0.300 . 1 . . . . 125 T C . 16822 1 1044 . 1 1 125 125 THR CA C 13 62.431 0.300 . 1 . . . . 125 T CA . 16822 1 1045 . 1 1 125 125 THR CB C 13 71.090 0.300 . 1 . . . . 125 T CB . 16822 1 1046 . 1 1 125 125 THR CG2 C 13 21.800 0.300 . 1 . . . . 125 T CG2 . 16822 1 1047 . 1 1 125 125 THR N N 15 117.493 0.300 . 1 . . . . 125 T N . 16822 1 1048 . 1 1 126 126 PHE H H 1 9.208 0.020 . 1 . . . . 126 F H . 16822 1 1049 . 1 1 126 126 PHE HA H 1 5.500 0.020 . 1 . . . . 126 F HA . 16822 1 1050 . 1 1 126 126 PHE HB2 H 1 3.025 0.020 . 2 . . . . 126 F HB2 . 16822 1 1051 . 1 1 126 126 PHE HB3 H 1 2.654 0.020 . 2 . . . . 126 F HB3 . 16822 1 1052 . 1 1 126 126 PHE C C 13 174.953 0.300 . 1 . . . . 126 F C . 16822 1 1053 . 1 1 126 126 PHE CA C 13 56.659 0.300 . 1 . . . . 126 F CA . 16822 1 1054 . 1 1 126 126 PHE CB C 13 42.595 0.300 . 1 . . . . 126 F CB . 16822 1 1055 . 1 1 126 126 PHE N N 15 127.251 0.300 . 1 . . . . 126 F N . 16822 1 1056 . 1 1 127 127 PHE H H 1 9.584 0.020 . 1 . . . . 127 F H . 16822 1 1057 . 1 1 127 127 PHE HB2 H 1 3.036 0.020 . 2 . . . . 127 F HB2 . 16822 1 1058 . 1 1 127 127 PHE HB3 H 1 2.989 0.020 . 2 . . . . 127 F HB3 . 16822 1 1059 . 1 1 127 127 PHE CA C 13 56.634 0.300 . 1 . . . . 127 F CA . 16822 1 1060 . 1 1 127 127 PHE CB C 13 41.000 0.300 . 1 . . . . 127 F CB . 16822 1 1061 . 1 1 127 127 PHE N N 15 125.901 0.300 . 1 . . . . 127 F N . 16822 1 1062 . 1 1 128 128 PRO HA H 1 4.143 0.020 . 1 . . . . 128 P HA . 16822 1 1063 . 1 1 128 128 PRO HB2 H 1 2.210 0.020 . 2 . . . . 128 P HB2 . 16822 1 1064 . 1 1 128 128 PRO HB3 H 1 1.403 0.020 . 2 . . . . 128 P HB3 . 16822 1 1065 . 1 1 128 128 PRO HD2 H 1 3.505 0.020 . 2 . . . . 128 P HD2 . 16822 1 1066 . 1 1 128 128 PRO HD3 H 1 3.828 0.020 . 2 . . . . 128 P HD3 . 16822 1 1067 . 1 1 128 128 PRO HG2 H 1 1.758 0.020 . 2 . . . . 128 P HG2 . 16822 1 1068 . 1 1 128 128 PRO HG3 H 1 1.274 0.020 . 2 . . . . 128 P HG3 . 16822 1 1069 . 1 1 128 128 PRO C C 13 174.902 0.300 . 1 . . . . 128 P C . 16822 1 1070 . 1 1 128 128 PRO CA C 13 62.837 0.300 . 1 . . . . 128 P CA . 16822 1 1071 . 1 1 128 128 PRO CB C 13 32.365 0.300 . 1 . . . . 128 P CB . 16822 1 1072 . 1 1 128 128 PRO CD C 13 50.280 0.300 . 1 . . . . 128 P CD . 16822 1 1073 . 1 1 128 128 PRO CG C 13 27.321 0.300 . 1 . . . . 128 P CG . 16822 1 1074 . 1 1 129 129 GLU H H 1 8.270 0.020 . 1 . . . . 129 E H . 16822 1 1075 . 1 1 129 129 GLU HA H 1 3.853 0.020 . 1 . . . . 129 E HA . 16822 1 1076 . 1 1 129 129 GLU HB2 H 1 1.865 0.020 . 2 . . . . 129 E HB2 . 16822 1 1077 . 1 1 129 129 GLU HB3 H 1 1.711 0.020 . 2 . . . . 129 E HB3 . 16822 1 1078 . 1 1 129 129 GLU HG2 H 1 2.157 0.020 . 2 . . . . 129 E HG2 . 16822 1 1079 . 1 1 129 129 GLU HG3 H 1 2.053 0.020 . 2 . . . . 129 E HG3 . 16822 1 1080 . 1 1 129 129 GLU C C 13 175.654 0.300 . 1 . . . . 129 E C . 16822 1 1081 . 1 1 129 129 GLU CA C 13 57.147 0.300 . 1 . . . . 129 E CA . 16822 1 1082 . 1 1 129 129 GLU CB C 13 29.751 0.300 . 1 . . . . 129 E CB . 16822 1 1083 . 1 1 129 129 GLU CG C 13 36.045 0.300 . 1 . . . . 129 E CG . 16822 1 1084 . 1 1 129 129 GLU N N 15 121.024 0.300 . 1 . . . . 129 E N . 16822 1 1085 . 1 1 130 130 MET H H 1 7.834 0.020 . 1 . . . . 130 M H . 16822 1 1086 . 1 1 130 130 MET HA H 1 4.411 0.020 . 1 . . . . 130 M HA . 16822 1 1087 . 1 1 130 130 MET HB2 H 1 1.508 0.020 . 2 . . . . 130 M HB2 . 16822 1 1088 . 1 1 130 130 MET HB3 H 1 1.739 0.020 . 2 . . . . 130 M HB3 . 16822 1 1089 . 1 1 130 130 MET C C 13 174.572 0.300 . 1 . . . . 130 M C . 16822 1 1090 . 1 1 130 130 MET CA C 13 54.627 0.300 . 1 . . . . 130 M CA . 16822 1 1091 . 1 1 130 130 MET CB C 13 36.255 0.300 . 1 . . . . 130 M CB . 16822 1 1092 . 1 1 130 130 MET CG C 13 31.377 0.300 . 1 . . . . 130 M CG . 16822 1 1093 . 1 1 130 130 MET N N 15 122.225 0.300 . 1 . . . . 130 M N . 16822 1 1094 . 1 1 131 131 ASP H H 1 8.610 0.020 . 1 . . . . 131 D H . 16822 1 1095 . 1 1 131 131 ASP HA H 1 4.531 0.020 . 1 . . . . 131 D HA . 16822 1 1096 . 1 1 131 131 ASP HB2 H 1 2.867 0.020 . 2 . . . . 131 D HB2 . 16822 1 1097 . 1 1 131 131 ASP HB3 H 1 2.614 0.020 . 2 . . . . 131 D HB3 . 16822 1 1098 . 1 1 131 131 ASP C C 13 177.758 0.300 . 1 . . . . 131 D C . 16822 1 1099 . 1 1 131 131 ASP CA C 13 53.326 0.300 . 1 . . . . 131 D CA . 16822 1 1100 . 1 1 131 131 ASP CB C 13 40.157 0.300 . 1 . . . . 131 D CB . 16822 1 1101 . 1 1 131 131 ASP N N 15 121.837 0.300 . 1 . . . . 131 D N . 16822 1 1102 . 1 1 132 132 MET H H 1 8.767 0.020 . 1 . . . . 132 M H . 16822 1 1103 . 1 1 132 132 MET HA H 1 4.790 0.020 . 1 . . . . 132 M HA . 16822 1 1104 . 1 1 132 132 MET HB2 H 1 2.149 0.020 . 2 . . . . 132 M HB2 . 16822 1 1105 . 1 1 132 132 MET HB3 H 1 1.847 0.020 . 2 . . . . 132 M HB3 . 16822 1 1106 . 1 1 132 132 MET HG2 H 1 2.907 0.020 . 2 . . . . 132 M HG2 . 16822 1 1107 . 1 1 132 132 MET HG3 H 1 2.410 0.020 . 2 . . . . 132 M HG3 . 16822 1 1108 . 1 1 132 132 MET C C 13 178.340 0.300 . 1 . . . . 132 M C . 16822 1 1109 . 1 1 132 132 MET CA C 13 54.708 0.300 . 1 . . . . 132 M CA . 16822 1 1110 . 1 1 132 132 MET CB C 13 29.260 0.300 . 1 . . . . 132 M CB . 16822 1 1111 . 1 1 132 132 MET CG C 13 31.620 0.300 . 1 . . . . 132 M CG . 16822 1 1112 . 1 1 132 132 MET N N 15 125.538 0.300 . 1 . . . . 132 M N . 16822 1 1113 . 1 1 133 133 THR H H 1 8.560 0.020 . 1 . . . . 133 T H . 16822 1 1114 . 1 1 133 133 THR HA H 1 4.083 0.020 . 1 . . . . 133 T HA . 16822 1 1115 . 1 1 133 133 THR HB H 1 4.010 0.020 . 1 . . . . 133 T HB . 16822 1 1116 . 1 1 133 133 THR C C 13 175.792 0.300 . 1 . . . . 133 T C . 16822 1 1117 . 1 1 133 133 THR CA C 13 66.576 0.300 . 1 . . . . 133 T CA . 16822 1 1118 . 1 1 133 133 THR CB C 13 68.527 0.300 . 1 . . . . 133 T CB . 16822 1 1119 . 1 1 133 133 THR CG2 C 13 20.972 0.300 . 1 . . . . 133 T CG2 . 16822 1 1120 . 1 1 133 133 THR N N 15 117.449 0.300 . 1 . . . . 133 T N . 16822 1 1121 . 1 1 134 134 ASN H H 1 8.393 0.020 . 1 . . . . 134 N H . 16822 1 1122 . 1 1 134 134 ASN HA H 1 4.790 0.020 . 1 . . . . 134 N HA . 16822 1 1123 . 1 1 134 134 ASN HB2 H 1 2.770 0.020 . 2 . . . . 134 N HB2 . 16822 1 1124 . 1 1 134 134 ASN HB3 H 1 2.530 0.020 . 2 . . . . 134 N HB3 . 16822 1 1125 . 1 1 134 134 ASN HD21 H 1 6.910 0.020 . 2 . . . . 134 N HD21 . 16822 1 1126 . 1 1 134 134 ASN HD22 H 1 7.631 0.020 . 2 . . . . 134 N HD22 . 16822 1 1127 . 1 1 134 134 ASN C C 13 173.182 0.300 . 1 . . . . 134 N C . 16822 1 1128 . 1 1 134 134 ASN CA C 13 53.073 0.300 . 1 . . . . 134 N CA . 16822 1 1129 . 1 1 134 134 ASN CB C 13 38.056 0.300 . 1 . . . . 134 N CB . 16822 1 1130 . 1 1 134 134 ASN N N 15 116.552 0.300 . 1 . . . . 134 N N . 16822 1 1131 . 1 1 134 134 ASN ND2 N 15 113.630 0.300 . 1 . . . . 134 N ND2 . 16822 1 1132 . 1 1 135 135 TRP H H 1 7.660 0.020 . 1 . . . . 135 W H . 16822 1 1133 . 1 1 135 135 TRP HA H 1 4.794 0.020 . 1 . . . . 135 W HA . 16822 1 1134 . 1 1 135 135 TRP HD1 H 1 7.153 0.020 . 1 . . . . 135 W HD1 . 16822 1 1135 . 1 1 135 135 TRP HE1 H 1 10.045 0.020 . 1 . . . . 135 W HE1 . 16822 1 1136 . 1 1 135 135 TRP HE3 H 1 7.462 0.020 . 1 . . . . 135 W HE3 . 16822 1 1137 . 1 1 135 135 TRP HZ2 H 1 7.277 0.020 . 1 . . . . 135 W HZ2 . 16822 1 1138 . 1 1 135 135 TRP HZ3 H 1 6.750 0.020 . 1 . . . . 135 W HZ3 . 16822 1 1139 . 1 1 135 135 TRP C C 13 174.603 0.300 . 1 . . . . 135 W C . 16822 1 1140 . 1 1 135 135 TRP CA C 13 56.903 0.300 . 1 . . . . 135 W CA . 16822 1 1141 . 1 1 135 135 TRP CB C 13 31.702 0.300 . 1 . . . . 135 W CB . 16822 1 1142 . 1 1 135 135 TRP N N 15 120.001 0.300 . 1 . . . . 135 W N . 16822 1 1143 . 1 1 135 135 TRP NE1 N 15 131.063 0.300 . 1 . . . . 135 W NE1 . 16822 1 1144 . 1 1 136 136 LYS H H 1 9.288 0.020 . 1 . . . . 136 K H . 16822 1 1145 . 1 1 136 136 LYS HA H 1 4.762 0.020 . 1 . . . . 136 K HA . 16822 1 1146 . 1 1 136 136 LYS HB2 H 1 1.865 0.020 . 2 . . . . 136 K HB2 . 16822 1 1147 . 1 1 136 136 LYS HB3 H 1 1.687 0.020 . 2 . . . . 136 K HB3 . 16822 1 1148 . 1 1 136 136 LYS C C 13 175.364 0.300 . 1 . . . . 136 K C . 16822 1 1149 . 1 1 136 136 LYS CA C 13 54.301 0.300 . 1 . . . . 136 K CA . 16822 1 1150 . 1 1 136 136 LYS CB C 13 35.523 0.300 . 1 . . . . 136 K CB . 16822 1 1151 . 1 1 136 136 LYS CD C 13 29.345 0.300 . 1 . . . . 136 K CD . 16822 1 1152 . 1 1 136 136 LYS CE C 13 42.226 0.300 . 1 . . . . 136 K CE . 16822 1 1153 . 1 1 136 136 LYS CG C 13 24.488 0.300 . 1 . . . . 136 K CG . 16822 1 1154 . 1 1 136 136 LYS N N 15 123.219 0.300 . 1 . . . . 136 K N . 16822 1 1155 . 1 1 137 137 GLU H H 1 9.253 0.020 . 1 . . . . 137 E H . 16822 1 1156 . 1 1 137 137 GLU HA H 1 4.320 0.020 . 1 . . . . 137 E HA . 16822 1 1157 . 1 1 137 137 GLU HB2 H 1 2.210 0.020 . 2 . . . . 137 E HB2 . 16822 1 1158 . 1 1 137 137 GLU HB3 H 1 2.950 0.020 . 2 . . . . 137 E HB3 . 16822 1 1159 . 1 1 137 137 GLU C C 13 176.442 0.300 . 1 . . . . 137 E C . 16822 1 1160 . 1 1 137 137 GLU CA C 13 56.846 0.300 . 1 . . . . 137 E CA . 16822 1 1161 . 1 1 137 137 GLU CB C 13 30.800 0.300 . 1 . . . . 137 E CB . 16822 1 1162 . 1 1 137 137 GLU CG C 13 38.040 0.300 . 1 . . . . 137 E CG . 16822 1 1163 . 1 1 137 137 GLU N N 15 129.077 0.300 . 1 . . . . 137 E N . 16822 1 1164 . 1 1 138 138 VAL H H 1 9.020 0.020 . 1 . . . . 138 V H . 16822 1 1165 . 1 1 138 138 VAL HA H 1 4.602 0.020 . 1 . . . . 138 V HA . 16822 1 1166 . 1 1 138 138 VAL HB H 1 2.370 0.020 . 1 . . . . 138 V HB . 16822 1 1167 . 1 1 138 138 VAL C C 13 175.507 0.300 . 1 . . . . 138 V C . 16822 1 1168 . 1 1 138 138 VAL CA C 13 60.671 0.300 . 1 . . . . 138 V CA . 16822 1 1169 . 1 1 138 138 VAL CB C 13 32.597 0.300 . 1 . . . . 138 V CB . 16822 1 1170 . 1 1 138 138 VAL CG1 C 13 21.378 0.300 . 2 . . . . 138 V CG1 . 16822 1 1171 . 1 1 138 138 VAL CG2 C 13 18.045 0.300 . 2 . . . . 138 V CG2 . 16822 1 1172 . 1 1 138 138 VAL N N 15 121.436 0.300 . 1 . . . . 138 V N . 16822 1 1173 . 1 1 139 139 PHE H H 1 7.509 0.020 . 1 . . . . 139 F H . 16822 1 1174 . 1 1 139 139 PHE HA H 1 4.633 0.020 . 1 . . . . 139 F HA . 16822 1 1175 . 1 1 139 139 PHE HB2 H 1 3.233 0.020 . 2 . . . . 139 F HB2 . 16822 1 1176 . 1 1 139 139 PHE HB3 H 1 2.516 0.020 . 2 . . . . 139 F HB3 . 16822 1 1177 . 1 1 139 139 PHE C C 13 172.371 0.300 . 1 . . . . 139 F C . 16822 1 1178 . 1 1 139 139 PHE CA C 13 58.203 0.300 . 1 . . . . 139 F CA . 16822 1 1179 . 1 1 139 139 PHE CB C 13 42.677 0.300 . 1 . . . . 139 F CB . 16822 1 1180 . 1 1 139 139 PHE N N 15 123.079 0.300 . 1 . . . . 139 F N . 16822 1 1181 . 1 1 140 140 VAL H H 1 7.322 0.020 . 1 . . . . 140 V H . 16822 1 1182 . 1 1 140 140 VAL HA H 1 5.010 0.020 . 1 . . . . 140 V HA . 16822 1 1183 . 1 1 140 140 VAL HB H 1 1.865 0.020 . 1 . . . . 140 V HB . 16822 1 1184 . 1 1 140 140 VAL C C 13 173.380 0.300 . 1 . . . . 140 V C . 16822 1 1185 . 1 1 140 140 VAL CA C 13 59.423 0.300 . 1 . . . . 140 V CA . 16822 1 1186 . 1 1 140 140 VAL CB C 13 33.650 0.300 . 1 . . . . 140 V CB . 16822 1 1187 . 1 1 140 140 VAL CG1 C 13 21.216 0.300 . 2 . . . . 140 V CG1 . 16822 1 1188 . 1 1 140 140 VAL CG2 C 13 18.452 0.300 . 2 . . . . 140 V CG2 . 16822 1 1189 . 1 1 140 140 VAL N N 15 124.905 0.300 . 1 . . . . 140 V N . 16822 1 1190 . 1 1 141 141 GLU H H 1 8.497 0.020 . 1 . . . . 141 E H . 16822 1 1191 . 1 1 141 141 GLU HA H 1 4.221 0.020 . 1 . . . . 141 E HA . 16822 1 1192 . 1 1 141 141 GLU HB2 H 1 1.769 0.020 . 2 . . . . 141 E HB2 . 16822 1 1193 . 1 1 141 141 GLU HB3 H 1 1.844 0.020 . 2 . . . . 141 E HB3 . 16822 1 1194 . 1 1 141 141 GLU C C 13 173.406 0.300 . 1 . . . . 141 E C . 16822 1 1195 . 1 1 141 141 GLU CA C 13 55.419 0.300 . 1 . . . . 141 E CA . 16822 1 1196 . 1 1 141 141 GLU CB C 13 34.676 0.300 . 1 . . . . 141 E CB . 16822 1 1197 . 1 1 141 141 GLU CG C 13 36.890 0.300 . 1 . . . . 141 E CG . 16822 1 1198 . 1 1 141 141 GLU N N 15 126.565 0.300 . 1 . . . . 141 E N . 16822 1 1199 . 1 1 142 142 LYS H H 1 8.632 0.020 . 1 . . . . 142 K H . 16822 1 1200 . 1 1 142 142 LYS HA H 1 3.141 0.020 . 1 . . . . 142 K HA . 16822 1 1201 . 1 1 142 142 LYS HB2 H 1 1.487 0.020 . 2 . . . . 142 K HB2 . 16822 1 1202 . 1 1 142 142 LYS HB3 H 1 1.190 0.020 . 2 . . . . 142 K HB3 . 16822 1 1203 . 1 1 142 142 LYS C C 13 176.541 0.300 . 1 . . . . 142 K C . 16822 1 1204 . 1 1 142 142 LYS CA C 13 57.390 0.300 . 1 . . . . 142 K CA . 16822 1 1205 . 1 1 142 142 LYS CB C 13 32.920 0.300 . 1 . . . . 142 K CB . 16822 1 1206 . 1 1 142 142 LYS CD C 13 29.335 0.300 . 1 . . . . 142 K CD . 16822 1 1207 . 1 1 142 142 LYS CE C 13 43.227 0.300 . 1 . . . . 142 K CE . 16822 1 1208 . 1 1 142 142 LYS CG C 13 24.754 0.300 . 1 . . . . 142 K CG . 16822 1 1209 . 1 1 142 142 LYS N N 15 127.890 0.300 . 1 . . . . 142 K N . 16822 1 1210 . 1 1 143 143 GLY H H 1 8.249 0.020 . 1 . . . . 143 G H . 16822 1 1211 . 1 1 143 143 GLY HA2 H 1 3.620 0.020 . 2 . . . . 143 G HA2 . 16822 1 1212 . 1 1 143 143 GLY HA3 H 1 1.881 0.020 . 2 . . . . 143 G HA3 . 16822 1 1213 . 1 1 143 143 GLY C C 13 172.862 0.300 . 1 . . . . 143 G C . 16822 1 1214 . 1 1 143 143 GLY CA C 13 43.353 0.300 . 1 . . . . 143 G CA . 16822 1 1215 . 1 1 143 143 GLY N N 15 115.996 0.300 . 1 . . . . 143 G N . 16822 1 1216 . 1 1 144 144 LEU H H 1 7.933 0.020 . 1 . . . . 144 L H . 16822 1 1217 . 1 1 144 144 LEU HA H 1 4.041 0.020 . 1 . . . . 144 L HA . 16822 1 1218 . 1 1 144 144 LEU HB2 H 1 1.441 0.020 . 2 . . . . 144 L HB2 . 16822 1 1219 . 1 1 144 144 LEU HB3 H 1 1.802 0.020 . 2 . . . . 144 L HB3 . 16822 1 1220 . 1 1 144 144 LEU HG H 1 1.334 0.020 . 1 . . . . 144 L HG . 16822 1 1221 . 1 1 144 144 LEU C C 13 175.223 0.300 . 1 . . . . 144 L C . 16822 1 1222 . 1 1 144 144 LEU CA C 13 55.602 0.300 . 1 . . . . 144 L CA . 16822 1 1223 . 1 1 144 144 LEU CB C 13 42.108 0.300 . 1 . . . . 144 L CB . 16822 1 1224 . 1 1 144 144 LEU CD1 C 13 23.688 0.300 . 2 . . . . 144 L CD1 . 16822 1 1225 . 1 1 144 144 LEU CD2 C 13 25.155 0.300 . 2 . . . . 144 L CD2 . 16822 1 1226 . 1 1 144 144 LEU CG C 13 27.343 0.300 . 1 . . . . 144 L CG . 16822 1 1227 . 1 1 144 144 LEU N N 15 122.905 0.300 . 1 . . . . 144 L N . 16822 1 1228 . 1 1 145 145 THR H H 1 8.321 0.020 . 1 . . . . 145 T H . 16822 1 1229 . 1 1 145 145 THR HA H 1 5.363 0.020 . 1 . . . . 145 T HA . 16822 1 1230 . 1 1 145 145 THR HB H 1 3.710 0.020 . 1 . . . . 145 T HB . 16822 1 1231 . 1 1 145 145 THR C C 13 173.575 0.300 . 1 . . . . 145 T C . 16822 1 1232 . 1 1 145 145 THR CA C 13 61.861 0.300 . 1 . . . . 145 T CA . 16822 1 1233 . 1 1 145 145 THR CB C 13 70.600 0.300 . 1 . . . . 145 T CB . 16822 1 1234 . 1 1 145 145 THR CG2 C 13 21.000 0.300 . 1 . . . . 145 T CG2 . 16822 1 1235 . 1 1 145 145 THR N N 15 127.326 0.300 . 1 . . . . 145 T N . 16822 1 1236 . 1 1 146 146 ASP H H 1 8.331 0.020 . 1 . . . . 146 D H . 16822 1 1237 . 1 1 146 146 ASP HA H 1 4.419 0.020 . 1 . . . . 146 D HA . 16822 1 1238 . 1 1 146 146 ASP HB2 H 1 2.910 0.020 . 2 . . . . 146 D HB2 . 16822 1 1239 . 1 1 146 146 ASP HB3 H 1 3.140 0.020 . 2 . . . . 146 D HB3 . 16822 1 1240 . 1 1 146 146 ASP C C 13 176.750 0.300 . 1 . . . . 146 D C . 16822 1 1241 . 1 1 146 146 ASP CA C 13 53.245 0.300 . 1 . . . . 146 D CA . 16822 1 1242 . 1 1 146 146 ASP CB C 13 39.582 0.300 . 1 . . . . 146 D CB . 16822 1 1243 . 1 1 146 146 ASP N N 15 127.692 0.300 . 1 . . . . 146 D N . 16822 1 1244 . 1 1 147 147 GLU H H 1 8.826 0.020 . 1 . . . . 147 E H . 16822 1 1245 . 1 1 147 147 GLU HA H 1 3.970 0.020 . 1 . . . . 147 E HA . 16822 1 1246 . 1 1 147 147 GLU C C 13 177.927 0.300 . 1 . . . . 147 E C . 16822 1 1247 . 1 1 147 147 GLU CA C 13 59.679 0.300 . 1 . . . . 147 E CA . 16822 1 1248 . 1 1 147 147 GLU CB C 13 29.101 0.300 . 1 . . . . 147 E CB . 16822 1 1249 . 1 1 147 147 GLU CG C 13 36.255 0.300 . 1 . . . . 147 E CG . 16822 1 1250 . 1 1 147 147 GLU N N 15 116.819 0.300 . 1 . . . . 147 E N . 16822 1 1251 . 1 1 148 148 LYS H H 1 7.619 0.020 . 1 . . . . 148 K H . 16822 1 1252 . 1 1 148 148 LYS HA H 1 4.279 0.020 . 1 . . . . 148 K HA . 16822 1 1253 . 1 1 148 148 LYS C C 13 175.211 0.300 . 1 . . . . 148 K C . 16822 1 1254 . 1 1 148 148 LYS CA C 13 56.334 0.300 . 1 . . . . 148 K CA . 16822 1 1255 . 1 1 148 148 LYS CB C 13 33.560 0.300 . 1 . . . . 148 K CB . 16822 1 1256 . 1 1 148 148 LYS CD C 13 28.776 0.300 . 1 . . . . 148 K CD . 16822 1 1257 . 1 1 148 148 LYS CE C 13 42.026 0.300 . 1 . . . . 148 K CE . 16822 1 1258 . 1 1 148 148 LYS CG C 13 25.540 0.300 . 1 . . . . 148 K CG . 16822 1 1259 . 1 1 148 148 LYS N N 15 116.322 0.300 . 1 . . . . 148 K N . 16822 1 1260 . 1 1 149 149 ASN H H 1 7.709 0.020 . 1 . . . . 149 N H . 16822 1 1261 . 1 1 149 149 ASN HA H 1 5.286 0.020 . 1 . . . . 149 N HA . 16822 1 1262 . 1 1 149 149 ASN HD21 H 1 6.950 0.020 . 2 . . . . 149 N HD21 . 16822 1 1263 . 1 1 149 149 ASN HD22 H 1 7.270 0.020 . 2 . . . . 149 N HD22 . 16822 1 1264 . 1 1 149 149 ASN CA C 13 50.768 0.300 . 1 . . . . 149 N CA . 16822 1 1265 . 1 1 149 149 ASN CB C 13 41.922 0.300 . 1 . . . . 149 N CB . 16822 1 1266 . 1 1 149 149 ASN N N 15 118.264 0.300 . 1 . . . . 149 N N . 16822 1 1267 . 1 1 149 149 ASN ND2 N 15 112.327 0.300 . 1 . . . . 149 N ND2 . 16822 1 1268 . 1 1 152 152 THR HA H 1 4.231 0.020 . 1 . . . . 152 T HA . 16822 1 1269 . 1 1 152 152 THR HB H 1 4.231 0.020 . 1 . . . . 152 T HB . 16822 1 1270 . 1 1 152 152 THR C C 13 173.264 0.300 . 1 . . . . 152 T C . 16822 1 1271 . 1 1 152 152 THR CA C 13 62.900 0.300 . 1 . . . . 152 T CA . 16822 1 1272 . 1 1 152 152 THR CB C 13 69.400 0.300 . 1 . . . . 152 T CB . 16822 1 1273 . 1 1 152 152 THR CG2 C 13 21.700 0.300 . 1 . . . . 152 T CG2 . 16822 1 1274 . 1 1 153 153 TYR H H 1 8.505 0.020 . 1 . . . . 153 Y H . 16822 1 1275 . 1 1 153 153 TYR HA H 1 5.335 0.020 . 1 . . . . 153 Y HA . 16822 1 1276 . 1 1 153 153 TYR HB2 H 1 2.786 0.020 . 2 . . . . 153 Y HB2 . 16822 1 1277 . 1 1 153 153 TYR HB3 H 1 2.066 0.020 . 2 . . . . 153 Y HB3 . 16822 1 1278 . 1 1 153 153 TYR HD1 H 1 6.688 0.020 . 3 . . . . 153 Y HD1 . 16822 1 1279 . 1 1 153 153 TYR HD2 H 1 6.905 0.020 . 3 . . . . 153 Y HD2 . 16822 1 1280 . 1 1 153 153 TYR HE1 H 1 6.268 0.020 . 3 . . . . 153 Y HE1 . 16822 1 1281 . 1 1 153 153 TYR HE2 H 1 6.443 0.020 . 3 . . . . 153 Y HE2 . 16822 1 1282 . 1 1 153 153 TYR HH H 1 9.273 0.020 . 1 . . . . 153 Y HH . 16822 1 1283 . 1 1 153 153 TYR C C 13 171.959 0.300 . 1 . . . . 153 Y C . 16822 1 1284 . 1 1 153 153 TYR CA C 13 55.521 0.300 . 1 . . . . 153 Y CA . 16822 1 1285 . 1 1 153 153 TYR CB C 13 40.238 0.300 . 1 . . . . 153 Y CB . 16822 1 1286 . 1 1 153 153 TYR N N 15 124.015 0.300 . 1 . . . . 153 Y N . 16822 1 1287 . 1 1 154 154 TYR H H 1 8.535 0.020 . 1 . . . . 154 Y H . 16822 1 1288 . 1 1 154 154 TYR HA H 1 4.348 0.020 . 1 . . . . 154 Y HA . 16822 1 1289 . 1 1 154 154 TYR HB2 H 1 2.210 0.020 . 2 . . . . 154 Y HB2 . 16822 1 1290 . 1 1 154 154 TYR HB3 H 1 2.930 0.020 . 2 . . . . 154 Y HB3 . 16822 1 1291 . 1 1 154 154 TYR HH H 1 9.311 0.020 . 1 . . . . 154 Y HH . 16822 1 1292 . 1 1 154 154 TYR C C 13 173.475 0.300 . 1 . . . . 154 Y C . 16822 1 1293 . 1 1 154 154 TYR CA C 13 56.171 0.300 . 1 . . . . 154 Y CA . 16822 1 1294 . 1 1 154 154 TYR CB C 13 44.160 0.300 . 1 . . . . 154 Y CB . 16822 1 1295 . 1 1 154 154 TYR N N 15 117.975 0.300 . 1 . . . . 154 Y N . 16822 1 1296 . 1 1 155 155 TYR H H 1 8.993 0.020 . 1 . . . . 155 Y H . 16822 1 1297 . 1 1 155 155 TYR HA H 1 4.771 0.020 . 1 . . . . 155 Y HA . 16822 1 1298 . 1 1 155 155 TYR HB2 H 1 2.685 0.020 . 2 . . . . 155 Y HB2 . 16822 1 1299 . 1 1 155 155 TYR HB3 H 1 3.031 0.020 . 2 . . . . 155 Y HB3 . 16822 1 1300 . 1 1 155 155 TYR HH H 1 9.274 0.020 . 1 . . . . 155 Y HH . 16822 1 1301 . 1 1 155 155 TYR C C 13 174.991 0.300 . 1 . . . . 155 Y C . 16822 1 1302 . 1 1 155 155 TYR CA C 13 56.984 0.300 . 1 . . . . 155 Y CA . 16822 1 1303 . 1 1 155 155 TYR CB C 13 39.181 0.300 . 1 . . . . 155 Y CB . 16822 1 1304 . 1 1 155 155 TYR N N 15 121.578 0.300 . 1 . . . . 155 Y N . 16822 1 1305 . 1 1 156 156 HIS H H 1 9.196 0.020 . 1 . . . . 156 H H . 16822 1 1306 . 1 1 156 156 HIS HA H 1 5.461 0.020 . 1 . . . . 156 H HA . 16822 1 1307 . 1 1 156 156 HIS HB2 H 1 2.653 0.020 . 2 . . . . 156 H HB2 . 16822 1 1308 . 1 1 156 156 HIS HB3 H 1 3.392 0.020 . 2 . . . . 156 H HB3 . 16822 1 1309 . 1 1 156 156 HIS C C 13 176.857 0.300 . 1 . . . . 156 H C . 16822 1 1310 . 1 1 156 156 HIS CA C 13 54.870 0.300 . 1 . . . . 156 H CA . 16822 1 1311 . 1 1 156 156 HIS CB C 13 33.617 0.300 . 1 . . . . 156 H CB . 16822 1 1312 . 1 1 156 156 HIS N N 15 118.964 0.300 . 1 . . . . 156 H N . 16822 1 1313 . 1 1 157 157 VAL H H 1 8.713 0.020 . 1 . . . . 157 V H . 16822 1 1314 . 1 1 157 157 VAL HA H 1 5.421 0.020 . 1 . . . . 157 V HA . 16822 1 1315 . 1 1 157 157 VAL HB H 1 1.820 0.020 . 1 . . . . 157 V HB . 16822 1 1316 . 1 1 157 157 VAL C C 13 174.945 0.300 . 1 . . . . 157 V C . 16822 1 1317 . 1 1 157 157 VAL CA C 13 61.211 0.300 . 1 . . . . 157 V CA . 16822 1 1318 . 1 1 157 157 VAL CB C 13 34.548 0.300 . 1 . . . . 157 V CB . 16822 1 1319 . 1 1 157 157 VAL CG1 C 13 22.070 0.300 . 2 . . . . 157 V CG1 . 16822 1 1320 . 1 1 157 157 VAL CG2 C 13 20.572 0.300 . 2 . . . . 157 V CG2 . 16822 1 1321 . 1 1 157 157 VAL N N 15 123.592 0.300 . 1 . . . . 157 V N . 16822 1 1322 . 1 1 158 158 TYR H H 1 9.509 0.020 . 1 . . . . 158 Y H . 16822 1 1323 . 1 1 158 158 TYR HA H 1 5.912 0.020 . 1 . . . . 158 Y HA . 16822 1 1324 . 1 1 158 158 TYR HB2 H 1 3.139 0.020 . 2 . . . . 158 Y HB2 . 16822 1 1325 . 1 1 158 158 TYR HB3 H 1 2.851 0.020 . 2 . . . . 158 Y HB3 . 16822 1 1326 . 1 1 158 158 TYR HH H 1 9.018 0.020 . 1 . . . . 158 Y HH . 16822 1 1327 . 1 1 158 158 TYR C C 13 175.432 0.300 . 1 . . . . 158 Y C . 16822 1 1328 . 1 1 158 158 TYR CA C 13 55.390 0.300 . 1 . . . . 158 Y CA . 16822 1 1329 . 1 1 158 158 TYR CB C 13 42.921 0.300 . 1 . . . . 158 Y CB . 16822 1 1330 . 1 1 158 158 TYR N N 15 124.531 0.300 . 1 . . . . 158 Y N . 16822 1 1331 . 1 1 159 159 GLU H H 1 9.397 0.020 . 1 . . . . 159 E H . 16822 1 1332 . 1 1 159 159 GLU HA H 1 5.165 0.020 . 1 . . . . 159 E HA . 16822 1 1333 . 1 1 159 159 GLU HB2 H 1 1.860 0.020 . 2 . . . . 159 E HB2 . 16822 1 1334 . 1 1 159 159 GLU HB3 H 1 2.135 0.020 . 2 . . . . 159 E HB3 . 16822 1 1335 . 1 1 159 159 GLU C C 13 175.549 0.300 . 1 . . . . 159 E C . 16822 1 1336 . 1 1 159 159 GLU CA C 13 54.789 0.300 . 1 . . . . 159 E CA . 16822 1 1337 . 1 1 159 159 GLU CB C 13 33.670 0.300 . 1 . . . . 159 E CB . 16822 1 1338 . 1 1 159 159 GLU CG C 13 36.905 0.300 . 1 . . . . 159 E CG . 16822 1 1339 . 1 1 159 159 GLU N N 15 120.223 0.300 . 1 . . . . 159 E N . 16822 1 1340 . 1 1 160 160 LYS H H 1 7.920 0.020 . 1 . . . . 160 K H . 16822 1 1341 . 1 1 160 160 LYS HA H 1 3.302 0.020 . 1 . . . . 160 K HA . 16822 1 1342 . 1 1 160 160 LYS HB2 H 1 1.277 0.020 . 2 . . . . 160 K HB2 . 16822 1 1343 . 1 1 160 160 LYS HB3 H 1 0.660 0.020 . 2 . . . . 160 K HB3 . 16822 1 1344 . 1 1 160 160 LYS HD2 H 1 1.365 0.020 . 2 . . . . 160 K HD2 . 16822 1 1345 . 1 1 160 160 LYS HD3 H 1 1.239 0.020 . 2 . . . . 160 K HD3 . 16822 1 1346 . 1 1 160 160 LYS HG2 H 1 0.413 0.020 . 2 . . . . 160 K HG2 . 16822 1 1347 . 1 1 160 160 LYS HG3 H 1 0.623 0.020 . 2 . . . . 160 K HG3 . 16822 1 1348 . 1 1 160 160 LYS C C 13 176.724 0.300 . 1 . . . . 160 K C . 16822 1 1349 . 1 1 160 160 LYS CA C 13 57.309 0.300 . 1 . . . . 160 K CA . 16822 1 1350 . 1 1 160 160 LYS CB C 13 32.028 0.300 . 1 . . . . 160 K CB . 16822 1 1351 . 1 1 160 160 LYS CD C 13 28.613 0.300 . 1 . . . . 160 K CD . 16822 1 1352 . 1 1 160 160 LYS CE C 13 42.026 0.300 . 1 . . . . 160 K CE . 16822 1 1353 . 1 1 160 160 LYS CG C 13 24.549 0.300 . 1 . . . . 160 K CG . 16822 1 1354 . 1 1 160 160 LYS N N 15 126.645 0.300 . 1 . . . . 160 K N . 16822 1 1355 . 1 1 161 161 GLN H H 1 8.179 0.020 . 1 . . . . 161 Q H . 16822 1 1356 . 1 1 161 161 GLN HA H 1 4.193 0.020 . 1 . . . . 161 Q HA . 16822 1 1357 . 1 1 161 161 GLN HB2 H 1 1.917 0.020 . 2 . . . . 161 Q HB2 . 16822 1 1358 . 1 1 161 161 GLN HB3 H 1 1.716 0.020 . 2 . . . . 161 Q HB3 . 16822 1 1359 . 1 1 161 161 GLN HE21 H 1 7.105 0.020 . 2 . . . . 161 Q HE21 . 16822 1 1360 . 1 1 161 161 GLN HE22 H 1 7.153 0.020 . 2 . . . . 161 Q HE22 . 16822 1 1361 . 1 1 161 161 GLN C C 13 175.247 0.300 . 1 . . . . 161 Q C . 16822 1 1362 . 1 1 161 161 GLN CA C 13 55.309 0.300 . 1 . . . . 161 Q CA . 16822 1 1363 . 1 1 161 161 GLN CB C 13 29.264 0.300 . 1 . . . . 161 Q CB . 16822 1 1364 . 1 1 161 161 GLN CG C 13 33.380 0.300 . 1 . . . . 161 Q CG . 16822 1 1365 . 1 1 161 161 GLN N N 15 123.420 0.300 . 1 . . . . 161 Q N . 16822 1 1366 . 1 1 161 161 GLN NE2 N 15 113.011 0.300 . 1 . . . . 161 Q NE2 . 16822 1 1367 . 1 1 162 162 GLN H H 1 8.298 0.020 . 1 . . . . 162 Q H . 16822 1 1368 . 1 1 162 162 GLN N N 15 121.182 0.300 . 1 . . . . 162 Q N . 16822 1 stop_ save_