data_16401 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16401 _Entry.Title ; Separation of Inhibitor and Substrate Binding Locations in the Globin Dehaloperoxidase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-07-09 _Entry.Accession_date 2009-07-09 _Entry.Last_release_date 2010-02-17 _Entry.Original_release_date 2010-02-17 _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 'Backbone 13C, 15N, and 1H assignments for metcyano DHP at 25 C.' _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 Michael Davis . F. . 16401 2 Benjamin Bobay . G. . 16401 3 Stefan Franzen . . . 16401 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16401 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 388 16401 '15N chemical shifts' 128 16401 '1H chemical shifts' 128 16401 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-02-17 2009-07-09 original author . 16401 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16401 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20067301 _Citation.Full_citation . _Citation.Title 'Determination of separate inhibitor and substrate binding sites in the dehaloperoxidase-hemoglobin from Amphitrite ornata.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 49 _Citation.Journal_issue 6 _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 1199 _Citation.Page_last 1206 _Citation.Year 2010 _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 Michael Davis . F. . 16401 1 2 Benjamin Bobay . G. . 16401 1 3 Stefan Franzen . . . 16401 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID bioremediation 16401 1 dehalogenation 16401 1 globin 16401 1 halophenols 16401 1 peroxidase 16401 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16401 _Assembly.ID 1 _Assembly.Name DHPCN _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _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 DHPCN 1 $DHPCN A . yes native no no . . . 16401 1 2 Heme 2 $HEM B . no native no no . . . 16401 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHPCN _Entity.Sf_category entity _Entity.Sf_framecode DHPCN _Entity.Entry_ID 16401 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DHPCN _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGHHHHHHGFKQDIATIRGD LRTYAQDIFLAFLNKYPDER RYFKNYVGKSDQELKSMAKF GDHTEKVFNLMMEVADRATD CVPLASDANTLVQMKQHSSL TTGNFEKLFVALVEYMRASG QSFDSQSWDRFGKNLVSALS SAGMK ; _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 145 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _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 1EW6 . "The Crystal Structure And Amino Acid Sequence Of Dehaloperoxidase From Amphitrite Ornata Indicate Common Ancestry With Globins" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 2 no PDB 1EWA . "Dehaloperoxidase And 4-Iodophenol" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 3 no PDB 2QFK . "X-Ray Crystal Structure Analysis Of The Binding Site In The Ferric And Oxyferrous Forms Of The Recombinant Heme Dehaloperoxidas" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 4 no PDB 2QFN . "X-Ray Crystal Structure Analysis Of The Binding Site In The Ferric And Oxyferrous Forms Of The Recombinant Heme Dehaloperoxidas" . . . . . 94.48 138 99.27 99.27 8.61e-95 . . . . 16401 1 5 no PDB 3DR9 . "Increased Distal Histidine Conformational Flexibility In The Deoxy Form Of Dehaloperoxidase From Amphitrite Ornata" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 6 no PDB 3K3U . "The V59w Mutation Blocks The Distal Pocket Of The Hemoglobin Dehaloperoxidase From Amphitrite Ornata" . . . . . 94.48 137 99.27 99.27 7.63e-95 . . . . 16401 1 7 no PDB 3KUN . "X-Ray Structure Of The Metcyano Form Of Dehaloperoxidase From Amphitrite Ornata: Evidence For Photoreductive Lysis Of Iron-Cyan" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 8 no PDB 3KUO . "X-Ray Structure Of The Metcyano Form Of Dehaloperoxidase From Amphitrite Ornata: Evidence For Photoreductive Lysis Of Iron-Cyan" . . . . . 94.48 137 99.27 99.27 8.06e-95 . . . . 16401 1 9 no PDB 3LB1 . "Two-Site Competitive Inhibition In Dehaloperoxidase-Hemoglobin" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 10 no PDB 3LB2 . "Two-Site Competitive Inhibition In Dehaloperoxidase-Hemoglobin" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 11 no PDB 3LB3 . "Two-Site Competitive Inhibition In Dehaloperoxidase-Hemoglobin" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 12 no PDB 3LB4 . "Two-Site Competitive Inhibition In Dehaloperoxidase-Hemoglobin" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 13 no PDB 3MOU . "Characterization Of The Inhibitor Binding Site Of The Dehaloperoxidase-Hemoglobin From Amphitrite Ornata Using High- Pressure X" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 14 no PDB 3MYM . "Mutation Of Methionine-86 In Dehaloperoxidase-Hemoglobin: Effects Of The Asp-His-Fe Triad In A 33 GLOBIN" . . . . . 94.48 137 99.27 99.27 5.56e-95 . . . . 16401 1 15 no PDB 3MYN . "Mutation Of Methionine-86 In Dehaloperoxidase-Hemoglobin: Effects Of The Asp-His-Fe Triad In A 33 GLOBIN" . . . . . 94.48 137 99.27 99.27 1.25e-94 . . . . 16401 1 16 no PDB 3O7N . "The V59w Mutation Blocks The Distal Pocket Of The Hemoglobin - Dehaloperoxidase From Amphitrite Ornata" . . . . . 94.48 137 99.27 99.27 7.63e-95 . . . . 16401 1 17 no PDB 3OJ1 . "Structure Of The H55d Mutant Of Dehaloperoxidase-Hemoglobin A From Amphitrite Ornata" . . . . . 94.48 137 99.27 99.27 4.14e-95 . . . . 16401 1 18 no PDB 3OK5 . "Structure Of The H55d Mutant Of Dehaloperoxidase-Hemoglobin A From Amphitriti Ornata With 4-Bromophenol Inhibitor" . . . . . 94.48 137 99.27 99.27 4.14e-95 . . . . 16401 1 19 no PDB 3ORD . "Structural Evidence For Stabilization Of Inhibitor Binding By A Protein Cavity In The Dehaloperoxidase-hemoglobin From Amphitri" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 20 no PDB 4DWT . "Carbonmonoxy Dehaloperoxidase-hemoglobin A Structure At 2.05 Angstrom Resolution" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 21 no PDB 4DWU . "Carbonmonoxy Dehaloperoxidase-hemoglobin A Structure At 1.44 Angstrom Resolution" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 22 no PDB 4FH6 . "Structure Of Dhp A In Complex With 2,4,6-tribromophenol In 10% Dmso" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 23 no PDB 4FH7 . "Structure Of Dhp A In Complex With 2,4,6-tribromophenol In 20% Methanol" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 24 no PDB 4GZG . "Crystal Structures Of Dhpa-co Complex" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 25 no PDB 4HSW . "Structure Of The L100f Mutant Of Dehaloperoxidase-hemoglobin A From Amphitrite Ornata" . . . . . 94.48 137 99.27 99.27 2.27e-95 . . . . 16401 1 26 no PDB 4HSX . "Structure Of The L100f Mutant Of Dehaloperoxidase-hemoglobin A From Amphitrite Ornata With 4-bromophenol" . . . . . 94.48 137 99.27 99.27 2.27e-95 . . . . 16401 1 27 no PDB 4ILZ . "Structural And Kinetic Study Of An Internal Substrate Binding Site Of Dehaloperoxidase-hemoglobin A From Amphitrite Ornata" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 28 no PDB 4JAC . "Dehaloperoxidase-hemoglobin T56s" . . . . . 94.48 138 99.27 100.00 1.07e-95 . . . . 16401 1 29 no PDB 4JYQ . "Dhp-co Crystal Structure" . . . . . 94.48 137 100.00 100.00 3.39e-96 . . . . 16401 1 30 no PDB 4KJT . "Structure Of The L100f Mutant Of Dehaloperoxidase-hemoglobin A From Amphitrite Ornata With Oxygen" . . . . . 94.48 137 99.27 99.27 2.27e-95 . . . . 16401 1 31 no PDB 4KMV . "Structure Of The L100f Mutant Of Dehaloperoxidase-hemoglobin A From Amphitrite Ornata With 2,4,6-trichlorophenol" . . . . . 94.48 137 99.27 99.27 2.27e-95 . . . . 16401 1 32 no PDB 4KMW . "Structure Of The Y34n Mutant Of Dehaloperoxidase-hemoglobin A From Amphitrite Ornata With 2,4,6-trichlorophenol" . . . . . 94.48 137 99.27 99.27 6.27e-95 . . . . 16401 1 33 no PDB 4KN3 . "Structure Of The Y34ns91g Double Mutant Of Dehaloperoxidase From Amphitrite Ornata With 2,4,6-trichlorophenol" . . . . . 94.48 137 98.54 98.54 4.63e-94 . . . . 16401 1 34 no GB AAF97245 . "dehaloperoxidase A [Amphitrite ornata]" . . . . . 94.48 138 100.00 100.00 3.29e-96 . . . . 16401 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 . 16401 1 2 . GLY . 16401 1 3 . HIS . 16401 1 4 . HIS . 16401 1 5 . HIS . 16401 1 6 . HIS . 16401 1 7 . HIS . 16401 1 8 . HIS . 16401 1 9 . GLY . 16401 1 10 . PHE . 16401 1 11 . LYS . 16401 1 12 . GLN . 16401 1 13 . ASP . 16401 1 14 . ILE . 16401 1 15 . ALA . 16401 1 16 . THR . 16401 1 17 . ILE . 16401 1 18 . ARG . 16401 1 19 . GLY . 16401 1 20 . ASP . 16401 1 21 . LEU . 16401 1 22 . ARG . 16401 1 23 . THR . 16401 1 24 . TYR . 16401 1 25 . ALA . 16401 1 26 . GLN . 16401 1 27 . ASP . 16401 1 28 . ILE . 16401 1 29 . PHE . 16401 1 30 . LEU . 16401 1 31 . ALA . 16401 1 32 . PHE . 16401 1 33 . LEU . 16401 1 34 . ASN . 16401 1 35 . LYS . 16401 1 36 . TYR . 16401 1 37 . PRO . 16401 1 38 . ASP . 16401 1 39 . GLU . 16401 1 40 . ARG . 16401 1 41 . ARG . 16401 1 42 . TYR . 16401 1 43 . PHE . 16401 1 44 . LYS . 16401 1 45 . ASN . 16401 1 46 . TYR . 16401 1 47 . VAL . 16401 1 48 . GLY . 16401 1 49 . LYS . 16401 1 50 . SER . 16401 1 51 . ASP . 16401 1 52 . GLN . 16401 1 53 . GLU . 16401 1 54 . LEU . 16401 1 55 . LYS . 16401 1 56 . SER . 16401 1 57 . MET . 16401 1 58 . ALA . 16401 1 59 . LYS . 16401 1 60 . PHE . 16401 1 61 . GLY . 16401 1 62 . ASP . 16401 1 63 . HIS . 16401 1 64 . THR . 16401 1 65 . GLU . 16401 1 66 . LYS . 16401 1 67 . VAL . 16401 1 68 . PHE . 16401 1 69 . ASN . 16401 1 70 . LEU . 16401 1 71 . MET . 16401 1 72 . MET . 16401 1 73 . GLU . 16401 1 74 . VAL . 16401 1 75 . ALA . 16401 1 76 . ASP . 16401 1 77 . ARG . 16401 1 78 . ALA . 16401 1 79 . THR . 16401 1 80 . ASP . 16401 1 81 . CYS . 16401 1 82 . VAL . 16401 1 83 . PRO . 16401 1 84 . LEU . 16401 1 85 . ALA . 16401 1 86 . SER . 16401 1 87 . ASP . 16401 1 88 . ALA . 16401 1 89 . ASN . 16401 1 90 . THR . 16401 1 91 . LEU . 16401 1 92 . VAL . 16401 1 93 . GLN . 16401 1 94 . MET . 16401 1 95 . LYS . 16401 1 96 . GLN . 16401 1 97 . HIS . 16401 1 98 . SER . 16401 1 99 . SER . 16401 1 100 . LEU . 16401 1 101 . THR . 16401 1 102 . THR . 16401 1 103 . GLY . 16401 1 104 . ASN . 16401 1 105 . PHE . 16401 1 106 . GLU . 16401 1 107 . LYS . 16401 1 108 . LEU . 16401 1 109 . PHE . 16401 1 110 . VAL . 16401 1 111 . ALA . 16401 1 112 . LEU . 16401 1 113 . VAL . 16401 1 114 . GLU . 16401 1 115 . TYR . 16401 1 116 . MET . 16401 1 117 . ARG . 16401 1 118 . ALA . 16401 1 119 . SER . 16401 1 120 . GLY . 16401 1 121 . GLN . 16401 1 122 . SER . 16401 1 123 . PHE . 16401 1 124 . ASP . 16401 1 125 . SER . 16401 1 126 . GLN . 16401 1 127 . SER . 16401 1 128 . TRP . 16401 1 129 . ASP . 16401 1 130 . ARG . 16401 1 131 . PHE . 16401 1 132 . GLY . 16401 1 133 . LYS . 16401 1 134 . ASN . 16401 1 135 . LEU . 16401 1 136 . VAL . 16401 1 137 . SER . 16401 1 138 . ALA . 16401 1 139 . LEU . 16401 1 140 . SER . 16401 1 141 . SER . 16401 1 142 . ALA . 16401 1 143 . GLY . 16401 1 144 . MET . 16401 1 145 . LYS . 16401 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 16401 1 . GLY 2 2 16401 1 . HIS 3 3 16401 1 . HIS 4 4 16401 1 . HIS 5 5 16401 1 . HIS 6 6 16401 1 . HIS 7 7 16401 1 . HIS 8 8 16401 1 . GLY 9 9 16401 1 . PHE 10 10 16401 1 . LYS 11 11 16401 1 . GLN 12 12 16401 1 . ASP 13 13 16401 1 . ILE 14 14 16401 1 . ALA 15 15 16401 1 . THR 16 16 16401 1 . ILE 17 17 16401 1 . ARG 18 18 16401 1 . GLY 19 19 16401 1 . ASP 20 20 16401 1 . LEU 21 21 16401 1 . ARG 22 22 16401 1 . THR 23 23 16401 1 . TYR 24 24 16401 1 . ALA 25 25 16401 1 . GLN 26 26 16401 1 . ASP 27 27 16401 1 . ILE 28 28 16401 1 . PHE 29 29 16401 1 . LEU 30 30 16401 1 . ALA 31 31 16401 1 . PHE 32 32 16401 1 . LEU 33 33 16401 1 . ASN 34 34 16401 1 . LYS 35 35 16401 1 . TYR 36 36 16401 1 . PRO 37 37 16401 1 . ASP 38 38 16401 1 . GLU 39 39 16401 1 . ARG 40 40 16401 1 . ARG 41 41 16401 1 . TYR 42 42 16401 1 . PHE 43 43 16401 1 . LYS 44 44 16401 1 . ASN 45 45 16401 1 . TYR 46 46 16401 1 . VAL 47 47 16401 1 . GLY 48 48 16401 1 . LYS 49 49 16401 1 . SER 50 50 16401 1 . ASP 51 51 16401 1 . GLN 52 52 16401 1 . GLU 53 53 16401 1 . LEU 54 54 16401 1 . LYS 55 55 16401 1 . SER 56 56 16401 1 . MET 57 57 16401 1 . ALA 58 58 16401 1 . LYS 59 59 16401 1 . PHE 60 60 16401 1 . GLY 61 61 16401 1 . ASP 62 62 16401 1 . HIS 63 63 16401 1 . THR 64 64 16401 1 . GLU 65 65 16401 1 . LYS 66 66 16401 1 . VAL 67 67 16401 1 . PHE 68 68 16401 1 . ASN 69 69 16401 1 . LEU 70 70 16401 1 . MET 71 71 16401 1 . MET 72 72 16401 1 . GLU 73 73 16401 1 . VAL 74 74 16401 1 . ALA 75 75 16401 1 . ASP 76 76 16401 1 . ARG 77 77 16401 1 . ALA 78 78 16401 1 . THR 79 79 16401 1 . ASP 80 80 16401 1 . CYS 81 81 16401 1 . VAL 82 82 16401 1 . PRO 83 83 16401 1 . LEU 84 84 16401 1 . ALA 85 85 16401 1 . SER 86 86 16401 1 . ASP 87 87 16401 1 . ALA 88 88 16401 1 . ASN 89 89 16401 1 . THR 90 90 16401 1 . LEU 91 91 16401 1 . VAL 92 92 16401 1 . GLN 93 93 16401 1 . MET 94 94 16401 1 . LYS 95 95 16401 1 . GLN 96 96 16401 1 . HIS 97 97 16401 1 . SER 98 98 16401 1 . SER 99 99 16401 1 . LEU 100 100 16401 1 . THR 101 101 16401 1 . THR 102 102 16401 1 . GLY 103 103 16401 1 . ASN 104 104 16401 1 . PHE 105 105 16401 1 . GLU 106 106 16401 1 . LYS 107 107 16401 1 . LEU 108 108 16401 1 . PHE 109 109 16401 1 . VAL 110 110 16401 1 . ALA 111 111 16401 1 . LEU 112 112 16401 1 . VAL 113 113 16401 1 . GLU 114 114 16401 1 . TYR 115 115 16401 1 . MET 116 116 16401 1 . ARG 117 117 16401 1 . ALA 118 118 16401 1 . SER 119 119 16401 1 . GLY 120 120 16401 1 . GLN 121 121 16401 1 . SER 122 122 16401 1 . PHE 123 123 16401 1 . ASP 124 124 16401 1 . SER 125 125 16401 1 . GLN 126 126 16401 1 . SER 127 127 16401 1 . TRP 128 128 16401 1 . ASP 129 129 16401 1 . ARG 130 130 16401 1 . PHE 131 131 16401 1 . GLY 132 132 16401 1 . LYS 133 133 16401 1 . ASN 134 134 16401 1 . LEU 135 135 16401 1 . VAL 136 136 16401 1 . SER 137 137 16401 1 . ALA 138 138 16401 1 . LEU 139 139 16401 1 . SER 140 140 16401 1 . SER 141 141 16401 1 . ALA 142 142 16401 1 . GLY 143 143 16401 1 . MET 144 144 16401 1 . LYS 145 145 16401 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 16401 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . HEM . 16401 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16401 _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 $DHPCN . 129555 organism . 'Amphitrite ornata' 'Segmented worm' . . Eukaryota Metazoa Amphitrite ornata . . . . . . . . . . . . . . . . . . . . . 16401 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 16401 _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 $DHPCN . 'recombinant technology' 'Amphitrite ornata' 'Segmented worm' . 129555 Amphitrite ornata . . . . . . . . . . . . . . . . pET-16b . . . . . . 16401 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 16401 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-12-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic yes _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _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 yes _Chem_comp.Model_coordinates_db_code 1A6M _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:29:58 2009 ; _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 Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C SMILES 'OpenEye OEToolkits' 1.5.0 16401 HEM Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=C)C)CCC(=O)O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16401 HEM CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C SMILES CACTVS 3.341 16401 HEM CC1=C(CCC(O)=O)C2=N3|[Fe]45|N6=C(C=c7n4c(=C2)c(CCC(O)=O)c7C)C(=C(C=C)C6=Cc8n5c(C=C13)c(C=C)c8C)C SMILES_CANONICAL CACTVS 3.341 16401 HEM InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;/fC34H32N4O4.Fe/h39,41H;/q-2;m/rC34H32FeN4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(40)41)31-16-32-24(10-12-34(42)43)20(6)28-15-30-22(8-2)18(4)27-14-29(21)36(25)35(37(27)30,38(26)31)39(28)32/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/f/h40,42H InChI InChI 1.02b 16401 HEM KABFMIBPWCXCRK-OSEZOLLWDJ InChIKey InChI 1.02b 16401 HEM 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 FE . FE . . FE . . N 0 . . . . no no . . . . 14.515 . 27.975 . 4.750 . . . . 1 . 16401 HEM CHA . CHA . . C . . N 0 . . . . yes no . . . . 15.904 . 31.066 . 5.050 . . . . 2 . 16401 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 13.782 . 28.006 . 8.099 . . . . 3 . 16401 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 13.251 . 24.817 . 4.509 . . . . 4 . 16401 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 15.381 . 27.908 . 1.499 . . . . 5 . 16401 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 14.784 . 29.263 . 6.257 . . . . 6 . 16401 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 15.320 . 30.527 . 6.185 . . . . 7 . 16401 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 15.292 . 31.177 . 7.500 . . . . 8 . 16401 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 14.744 . 30.264 . 8.355 . . . . 9 . 16401 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 14.411 . 29.112 . 7.593 . . . . 10 . 16401 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 14.477 . 30.428 . 9.835 . . . . 11 . 16401 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 15.687 . 32.583 . 7.757 . . . . 12 . 16401 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 14.458 . 33.524 . 7.976 . . . . 13 . 16401 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 13.561 . 33.534 . 6.775 . . . . 14 . 16401 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 12.400 . 33.104 . 6.842 . . . . 15 . 16401 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 14.050 . 33.975 . 5.683 . . . . 16 . 16401 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 13.664 . 26.679 . 6.009 . . . . 17 . 16401 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 13.423 . 26.879 . 7.368 . . . . 18 . 16401 HEM C2B . C2B . . C . . N 0 . . . . no no . . . . 12.776 . 25.680 . 7.928 . . . . 19 . 16401 HEM C3B . C3B . . C . . N 0 . . . . no no . . . . 12.644 . 24.800 . 6.938 . . . . 20 . 16401 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 13.185 . 25.434 . 5.760 . . . . 21 . 16401 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 12.364 . 25.564 . 9.367 . . . . 22 . 16401 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 12.101 . 23.393 . 6.989 . . . . 23 . 16401 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 12.295 . 22.586 . 8.017 . . . . 24 . 16401 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 14.311 . 26.644 . 3.267 . . . . 25 . 16401 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 13.834 . 25.344 . 3.365 . . . . 26 . 16401 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 14.050 . 24.629 . 2.134 . . . . 27 . 16401 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 14.671 . 25.493 . 1.316 . . . . 28 . 16401 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 14.805 . 26.752 . 2.018 . . . . 29 . 16401 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 13.686 . 23.193 . 1.908 . . . . 30 . 16401 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 15.240 . 25.293 . -0.044 . . . . 31 . 16401 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 15.157 . 24.199 . -0.766 . . . . 32 . 16401 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 15.389 . 29.280 . 3.475 . . . . 33 . 16401 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 15.682 . 29.076 . 2.164 . . . . 34 . 16401 HEM C2D . C2D . . C . . N 0 . . . . no no . . . . 16.362 . 30.195 . 1.608 . . . . 35 . 16401 HEM C3D . C3D . . C . . N 0 . . . . no no . . . . 16.570 . 31.069 . 2.646 . . . . 36 . 16401 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 15.937 . 30.499 . 3.808 . . . . 37 . 16401 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 16.872 . 30.306 . 0.198 . . . . 38 . 16401 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 17.387 . 32.329 . 2.587 . . . . 39 . 16401 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 18.889 . 32.017 . 2.859 . . . . 40 . 16401 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 19.762 . 33.226 . 2.747 . . . . 41 . 16401 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 20.186 . 33.643 . 1.646 . . . . 42 . 16401 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . 20.149 . 33.749 . 3.830 . . . . 43 . 16401 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 16.394 . 32.049 . 5.145 . . . . 44 . 16401 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 13.546 . 28.024 . 9.176 . . . . 45 . 16401 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 12.798 . 23.815 . 4.415 . . . . 46 . 16401 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 15.630 . 27.897 . 0.424 . . . . 47 . 16401 HEM HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 14.029 . 29.682 . 10.533 . . . . 48 . 16401 HEM HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 15.451 . 30.723 . 10.289 . . . . 49 . 16401 HEM HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 13.854 . 31.347 . 9.931 . . . . 50 . 16401 HEM HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 16.398 . 32.648 . 8.612 . . . . 51 . 16401 HEM HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 16.346 . 32.968 . 6.944 . . . . 52 . 16401 HEM HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 13.898 . 33.258 . 8.903 . . . . 53 . 16401 HEM HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 14.776 . 34.554 . 8.258 . . . . 54 . 16401 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 13.481 . 33.981 . 4.921 . . . . 55 . 16401 HEM HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 11.874 . 24.656 . 9.790 . . . . 56 . 16401 HEM HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 13.265 . 25.776 . 9.988 . . . . 57 . 16401 HEM HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 11.705 . 26.434 . 9.595 . . . . 58 . 16401 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 11.504 . 22.907 . 6.198 . . . . 59 . 16401 HEM HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 12.891 . 23.071 . 8.807 . . . . 60 . 16401 HEM HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 11.898 . 21.557 . 8.054 . . . . 61 . 16401 HEM HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 13.853 . 22.639 . 0.954 . . . . 62 . 16401 HEM HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 14.180 . 22.603 . 2.715 . . . . 63 . 16401 HEM HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 12.603 . 23.091 . 2.155 . . . . 64 . 16401 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . 15.803 . 26.065 . -0.595 . . . . 65 . 16401 HEM HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 14.594 . 23.427 . -0.215 . . . . 66 . 16401 HEM HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 15.578 . 24.050 . -1.774 . . . . 67 . 16401 HEM HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 17.405 . 31.183 . -0.237 . . . . 68 . 16401 HEM HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 17.530 . 29.422 . 0.030 . . . . 69 . 16401 HEM HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 16.001 . 30.102 . -0.468 . . . . 70 . 16401 HEM HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 17.243 . 32.871 . 1.623 . . . . 71 . 16401 HEM HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 16.994 . 33.111 . 3.277 . . . . 72 . 16401 HEM HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 19.020 . 31.519 . 3.848 . . . . 73 . 16401 HEM HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 19.253 . 31.198 . 2.195 . . . . 74 . 16401 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . 20.703 . 34.517 . 3.758 . . . . 75 . 16401 HEM 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 FE NA no N 1 . 16401 HEM 2 . SING FE NB no N 2 . 16401 HEM 3 . SING FE NC no N 3 . 16401 HEM 4 . SING FE ND no N 4 . 16401 HEM 5 . DOUB CHA C1A yes N 5 . 16401 HEM 6 . SING CHA C4D yes N 6 . 16401 HEM 7 . SING CHA HHA no N 7 . 16401 HEM 8 . DOUB CHB C4A yes N 8 . 16401 HEM 9 . SING CHB C1B yes N 9 . 16401 HEM 10 . SING CHB HHB no N 10 . 16401 HEM 11 . DOUB CHC C4B yes N 11 . 16401 HEM 12 . SING CHC C1C yes N 12 . 16401 HEM 13 . SING CHC HHC no N 13 . 16401 HEM 14 . SING CHD C4C yes N 14 . 16401 HEM 15 . DOUB CHD C1D yes N 15 . 16401 HEM 16 . SING CHD HHD no N 16 . 16401 HEM 17 . SING NA C1A yes N 17 . 16401 HEM 18 . SING NA C4A yes N 18 . 16401 HEM 19 . SING C1A C2A yes N 19 . 16401 HEM 20 . DOUB C2A C3A yes N 20 . 16401 HEM 21 . SING C2A CAA no N 21 . 16401 HEM 22 . SING C3A C4A yes N 22 . 16401 HEM 23 . SING C3A CMA no N 23 . 16401 HEM 24 . SING CMA HMA1 no N 24 . 16401 HEM 25 . SING CMA HMA2 no N 25 . 16401 HEM 26 . SING CMA HMA3 no N 26 . 16401 HEM 27 . SING CAA CBA no N 27 . 16401 HEM 28 . SING CAA HAA1 no N 28 . 16401 HEM 29 . SING CAA HAA2 no N 29 . 16401 HEM 30 . SING CBA CGA no N 30 . 16401 HEM 31 . SING CBA HBA1 no N 31 . 16401 HEM 32 . SING CBA HBA2 no N 32 . 16401 HEM 33 . DOUB CGA O1A no N 33 . 16401 HEM 34 . SING CGA O2A no N 34 . 16401 HEM 35 . SING O2A H2A no N 35 . 16401 HEM 36 . DOUB NB C1B yes N 36 . 16401 HEM 37 . SING NB C4B yes N 37 . 16401 HEM 38 . SING C1B C2B no N 38 . 16401 HEM 39 . DOUB C2B C3B no N 39 . 16401 HEM 40 . SING C2B CMB no N 40 . 16401 HEM 41 . SING C3B C4B no N 41 . 16401 HEM 42 . SING C3B CAB no N 42 . 16401 HEM 43 . SING CMB HMB1 no N 43 . 16401 HEM 44 . SING CMB HMB2 no N 44 . 16401 HEM 45 . SING CMB HMB3 no N 45 . 16401 HEM 46 . DOUB CAB CBB no N 46 . 16401 HEM 47 . SING CAB HAB no N 47 . 16401 HEM 48 . SING CBB HBB1 no N 48 . 16401 HEM 49 . SING CBB HBB2 no N 49 . 16401 HEM 50 . SING NC C1C yes N 50 . 16401 HEM 51 . SING NC C4C yes N 51 . 16401 HEM 52 . DOUB C1C C2C yes N 52 . 16401 HEM 53 . SING C2C C3C yes N 53 . 16401 HEM 54 . SING C2C CMC no N 54 . 16401 HEM 55 . DOUB C3C C4C yes N 55 . 16401 HEM 56 . SING C3C CAC no N 56 . 16401 HEM 57 . SING CMC HMC1 no N 57 . 16401 HEM 58 . SING CMC HMC2 no N 58 . 16401 HEM 59 . SING CMC HMC3 no N 59 . 16401 HEM 60 . DOUB CAC CBC no N 60 . 16401 HEM 61 . SING CAC HAC no N 61 . 16401 HEM 62 . SING CBC HBC1 no N 62 . 16401 HEM 63 . SING CBC HBC2 no N 63 . 16401 HEM 64 . SING ND C1D yes N 64 . 16401 HEM 65 . DOUB ND C4D yes N 65 . 16401 HEM 66 . SING C1D C2D no N 66 . 16401 HEM 67 . DOUB C2D C3D no N 67 . 16401 HEM 68 . SING C2D CMD no N 68 . 16401 HEM 69 . SING C3D C4D no N 69 . 16401 HEM 70 . SING C3D CAD no N 70 . 16401 HEM 71 . SING CMD HMD1 no N 71 . 16401 HEM 72 . SING CMD HMD2 no N 72 . 16401 HEM 73 . SING CMD HMD3 no N 73 . 16401 HEM 74 . SING CAD CBD no N 74 . 16401 HEM 75 . SING CAD HAD1 no N 75 . 16401 HEM 76 . SING CAD HAD2 no N 76 . 16401 HEM 77 . SING CBD CGD no N 77 . 16401 HEM 78 . SING CBD HBD1 no N 78 . 16401 HEM 79 . SING CBD HBD2 no N 79 . 16401 HEM 80 . DOUB CGD O1D no N 80 . 16401 HEM 81 . SING CGD O2D no N 81 . 16401 HEM 82 . SING O2D H2D no N 82 . 16401 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16401 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DHPCN '[U-99% 13C; U-99% 15N]' . . 1 $DHPCN . . 1.6 . . mM . . . . 16401 1 2 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 16401 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16401 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16401 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 16401 _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 'ionic strength' 0.1 . M 16401 1 pH 7.0 . pH 16401 1 pressure 1 . atm 16401 1 temperature 298 . K 16401 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16401 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16401 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16401 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16401 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16401 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16401 2 'data analysis' 16401 2 'peak picking' 16401 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 16401 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16401 _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 . 600 . . . 16401 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 16401 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16401 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16401 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16401 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16401 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16401 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 16401 _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 TMS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 16401 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 16401 1 N 15 TMS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 16401 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 16401 _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' . . . 16401 1 2 '3D HNCO' . . . 16401 1 3 '3D HN(CO)CA' . . . 16401 1 4 '3D HNCA' . . . 16401 1 5 '3D HNCACB' . . . 16401 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 9 9 GLY H H 1 9.489 0.02 . 1 . . . . 1 GLY H . 16401 1 2 . 1 1 9 9 GLY C C 13 173.903 0.05 . 1 . . . . 1 GLY C . 16401 1 3 . 1 1 9 9 GLY CA C 13 46.725 0.05 . 1 . . . . 1 GLY CA . 16401 1 4 . 1 1 9 9 GLY N N 15 112.414 0.05 . 1 . . . . 1 GLY N . 16401 1 5 . 1 1 10 10 PHE H H 1 8.585 0.02 . 1 . . . . 2 PHE H . 16401 1 6 . 1 1 10 10 PHE C C 13 176.745 0.05 . 1 . . . . 2 PHE C . 16401 1 7 . 1 1 10 10 PHE CA C 13 61.81 0.05 . 1 . . . . 2 PHE CA . 16401 1 8 . 1 1 10 10 PHE CB C 13 40.895 0.05 . 1 . . . . 2 PHE CB . 16401 1 9 . 1 1 10 10 PHE N N 15 123.341 0.05 . 1 . . . . 2 PHE N . 16401 1 10 . 1 1 11 11 LYS H H 1 8.52 0.02 . 1 . . . . 3 LYS H . 16401 1 11 . 1 1 11 11 LYS C C 13 180.619 0.05 . 1 . . . . 3 LYS C . 16401 1 12 . 1 1 11 11 LYS CA C 13 58.988 0.05 . 1 . . . . 3 LYS CA . 16401 1 13 . 1 1 11 11 LYS CB C 13 32.316 0.05 . 1 . . . . 3 LYS CB . 16401 1 14 . 1 1 11 11 LYS N N 15 114.221 0.05 . 1 . . . . 3 LYS N . 16401 1 15 . 1 1 12 12 GLN H H 1 8.279 0.02 . 1 . . . . 4 GLN H . 16401 1 16 . 1 1 12 12 GLN C C 13 178.401 0.05 . 1 . . . . 4 GLN C . 16401 1 17 . 1 1 12 12 GLN CA C 13 58.966 0.05 . 1 . . . . 4 GLN CA . 16401 1 18 . 1 1 12 12 GLN CB C 13 28.097 0.05 . 1 . . . . 4 GLN CB . 16401 1 19 . 1 1 12 12 GLN N N 15 121.42 0.05 . 1 . . . . 4 GLN N . 16401 1 20 . 1 1 13 13 ASP H H 1 8.799 0.02 . 1 . . . . 5 ASP H . 16401 1 21 . 1 1 13 13 ASP C C 13 178.281 0.05 . 1 . . . . 5 ASP C . 16401 1 22 . 1 1 13 13 ASP CA C 13 57.743 0.05 . 1 . . . . 5 ASP CA . 16401 1 23 . 1 1 13 13 ASP CB C 13 41.415 0.05 . 1 . . . . 5 ASP CB . 16401 1 24 . 1 1 13 13 ASP N N 15 122.484 0.05 . 1 . . . . 5 ASP N . 16401 1 25 . 1 1 14 14 ILE H H 1 7.9 0.02 . 1 . . . . 6 ILE H . 16401 1 26 . 1 1 14 14 ILE C C 13 178.3 0.05 . 1 . . . . 6 ILE C . 16401 1 27 . 1 1 14 14 ILE CA C 13 65.786 0.05 . 1 . . . . 6 ILE CA . 16401 1 28 . 1 1 14 14 ILE CB C 13 39.349 0.05 . 1 . . . . 6 ILE CB . 16401 1 29 . 1 1 14 14 ILE N N 15 120.087 0.05 . 1 . . . . 6 ILE N . 16401 1 30 . 1 1 15 15 ALA H H 1 7.365 0.02 . 1 . . . . 7 ALA H . 16401 1 31 . 1 1 15 15 ALA C C 13 181.713 0.05 . 1 . . . . 7 ALA C . 16401 1 32 . 1 1 15 15 ALA CA C 13 55.591 0.05 . 1 . . . . 7 ALA CA . 16401 1 33 . 1 1 15 15 ALA CB C 13 18.037 0.05 . 1 . . . . 7 ALA CB . 16401 1 34 . 1 1 15 15 ALA N N 15 121.115 0.05 . 1 . . . . 7 ALA N . 16401 1 35 . 1 1 16 16 THR H H 1 9.228 0.02 . 1 . . . . 8 THR H . 16401 1 36 . 1 1 16 16 THR C C 13 177.397 0.05 . 1 . . . . 8 THR C . 16401 1 37 . 1 1 16 16 THR CA C 13 66.652 0.05 . 1 . . . . 8 THR CA . 16401 1 38 . 1 1 16 16 THR CB C 13 68.739 0.05 . 1 . . . . 8 THR CB . 16401 1 39 . 1 1 16 16 THR N N 15 120.229 0.05 . 1 . . . . 8 THR N . 16401 1 40 . 1 1 17 17 ILE H H 1 8.787 0.02 . 1 . . . . 9 ILE H . 16401 1 41 . 1 1 17 17 ILE C C 13 179.252 0.05 . 1 . . . . 9 ILE C . 16401 1 42 . 1 1 17 17 ILE CA C 13 65.083 0.05 . 1 . . . . 9 ILE CA . 16401 1 43 . 1 1 17 17 ILE CB C 13 37.073 0.05 . 1 . . . . 9 ILE CB . 16401 1 44 . 1 1 17 17 ILE N N 15 123.28 0.05 . 1 . . . . 9 ILE N . 16401 1 45 . 1 1 18 18 ARG H H 1 8.798 0.02 . 1 . . . . 10 ARG H . 16401 1 46 . 1 1 18 18 ARG C C 13 178.847 0.05 . 1 . . . . 10 ARG C . 16401 1 47 . 1 1 18 18 ARG CA C 13 60.715 0.05 . 1 . . . . 10 ARG CA . 16401 1 48 . 1 1 18 18 ARG CB C 13 31.05 0.05 . 1 . . . . 10 ARG CB . 16401 1 49 . 1 1 18 18 ARG N N 15 116.457 0.05 . 1 . . . . 10 ARG N . 16401 1 50 . 1 1 19 19 GLY H H 1 8.238 0.02 . 1 . . . . 11 GLY H . 16401 1 51 . 1 1 19 19 GLY C C 13 174.166 0.05 . 1 . . . . 11 GLY C . 16401 1 52 . 1 1 19 19 GLY CA C 13 46.546 0.05 . 1 . . . . 11 GLY CA . 16401 1 53 . 1 1 19 19 GLY N N 15 106.031 0.05 . 1 . . . . 11 GLY N . 16401 1 54 . 1 1 20 20 ASP H H 1 7.869 0.02 . 1 . . . . 12 ASP H . 16401 1 55 . 1 1 20 20 ASP C C 13 178.892 0.05 . 1 . . . . 12 ASP C . 16401 1 56 . 1 1 20 20 ASP CA C 13 53.584 0.05 . 1 . . . . 12 ASP CA . 16401 1 57 . 1 1 20 20 ASP CB C 13 40.289 0.05 . 1 . . . . 12 ASP CB . 16401 1 58 . 1 1 20 20 ASP N N 15 121.792 0.05 . 1 . . . . 12 ASP N . 16401 1 59 . 1 1 21 21 LEU H H 1 7.566 0.02 . 1 . . . . 13 LEU H . 16401 1 60 . 1 1 21 21 LEU C C 13 178.715 0.05 . 1 . . . . 13 LEU C . 16401 1 61 . 1 1 21 21 LEU CA C 13 60.321 0.05 . 1 . . . . 13 LEU CA . 16401 1 62 . 1 1 21 21 LEU CB C 13 43.334 0.05 . 1 . . . . 13 LEU CB . 16401 1 63 . 1 1 21 21 LEU N N 15 124.41 0.05 . 1 . . . . 13 LEU N . 16401 1 64 . 1 1 22 22 ARG H H 1 8.851 0.02 . 1 . . . . 14 ARG H . 16401 1 65 . 1 1 22 22 ARG C C 13 178.901 0.05 . 1 . . . . 14 ARG C . 16401 1 66 . 1 1 22 22 ARG CA C 13 60.761 0.05 . 1 . . . . 14 ARG CA . 16401 1 67 . 1 1 22 22 ARG CB C 13 30.735 0.05 . 1 . . . . 14 ARG CB . 16401 1 68 . 1 1 22 22 ARG N N 15 116.592 0.05 . 1 . . . . 14 ARG N . 16401 1 69 . 1 1 23 23 THR H H 1 7.612 0.02 . 1 . . . . 15 THR H . 16401 1 70 . 1 1 23 23 THR C C 13 178.55 0.05 . 1 . . . . 15 THR C . 16401 1 71 . 1 1 23 23 THR CA C 13 66.477 0.05 . 1 . . . . 15 THR CA . 16401 1 72 . 1 1 23 23 THR CB C 13 68.196 0.05 . 1 . . . . 15 THR CB . 16401 1 73 . 1 1 23 23 THR N N 15 115.715 0.05 . 1 . . . . 15 THR N . 16401 1 74 . 1 1 24 24 TYR H H 1 7.984 0.02 . 1 . . . . 16 TYR H . 16401 1 75 . 1 1 24 24 TYR C C 13 179.493 0.05 . 1 . . . . 16 TYR C . 16401 1 76 . 1 1 24 24 TYR CA C 13 63.376 0.05 . 1 . . . . 16 TYR CA . 16401 1 77 . 1 1 24 24 TYR CB C 13 39 0.05 . 1 . . . . 16 TYR CB . 16401 1 78 . 1 1 24 24 TYR N N 15 118.445 0.05 . 1 . . . . 16 TYR N . 16401 1 79 . 1 1 25 25 ALA H H 1 9.084 0.02 . 1 . . . . 17 ALA H . 16401 1 80 . 1 1 25 25 ALA C C 13 179.616 0.05 . 1 . . . . 17 ALA C . 16401 1 81 . 1 1 25 25 ALA CA C 13 54.862 0.05 . 1 . . . . 17 ALA CA . 16401 1 82 . 1 1 25 25 ALA CB C 13 19.852 0.05 . 1 . . . . 17 ALA CB . 16401 1 83 . 1 1 25 25 ALA N N 15 119.957 0.05 . 1 . . . . 17 ALA N . 16401 1 84 . 1 1 26 26 GLN H H 1 7.869 0.02 . 1 . . . . 18 GLN H . 16401 1 85 . 1 1 26 26 GLN C C 13 178.341 0.05 . 1 . . . . 18 GLN C . 16401 1 86 . 1 1 26 26 GLN CA C 13 60.309 0.05 . 1 . . . . 18 GLN CA . 16401 1 87 . 1 1 26 26 GLN CB C 13 31.057 0.05 . 1 . . . . 18 GLN CB . 16401 1 88 . 1 1 26 26 GLN N N 15 113.993 0.05 . 1 . . . . 18 GLN N . 16401 1 89 . 1 1 27 27 ASP H H 1 8.339 0.02 . 1 . . . . 19 ASP H . 16401 1 90 . 1 1 27 27 ASP C C 13 180.75 0.05 . 1 . . . . 19 ASP C . 16401 1 91 . 1 1 27 27 ASP CA C 13 58.15 0.05 . 1 . . . . 19 ASP CA . 16401 1 92 . 1 1 27 27 ASP CB C 13 36.844 0.05 . 1 . . . . 19 ASP CB . 16401 1 93 . 1 1 27 27 ASP N N 15 118.641 0.05 . 1 . . . . 19 ASP N . 16401 1 94 . 1 1 28 28 ILE H H 1 9.059 0.02 . 1 . . . . 20 ILE H . 16401 1 95 . 1 1 28 28 ILE C C 13 177.794 0.05 . 1 . . . . 20 ILE C . 16401 1 96 . 1 1 28 28 ILE CA C 13 66.048 0.05 . 1 . . . . 20 ILE CA . 16401 1 97 . 1 1 28 28 ILE CB C 13 36.844 0.05 . 1 . . . . 20 ILE CB . 16401 1 98 . 1 1 28 28 ILE N N 15 120.847 0.05 . 1 . . . . 20 ILE N . 16401 1 99 . 1 1 29 29 PHE H H 1 9.01 0.02 . 1 . . . . 21 PHE H . 16401 1 100 . 1 1 29 29 PHE C C 13 180.178 0.05 . 1 . . . . 21 PHE C . 16401 1 101 . 1 1 29 29 PHE CA C 13 64.54 0.05 . 1 . . . . 21 PHE CA . 16401 1 102 . 1 1 29 29 PHE CB C 13 41.828 0.05 . 1 . . . . 21 PHE CB . 16401 1 103 . 1 1 29 29 PHE N N 15 122.414 0.05 . 1 . . . . 21 PHE N . 16401 1 104 . 1 1 30 30 LEU H H 1 9.56 0.02 . 1 . . . . 22 LEU H . 16401 1 105 . 1 1 30 30 LEU C C 13 179.814 0.05 . 1 . . . . 22 LEU C . 16401 1 106 . 1 1 30 30 LEU CA C 13 59.202 0.05 . 1 . . . . 22 LEU CA . 16401 1 107 . 1 1 30 30 LEU CB C 13 41.946 0.05 . 1 . . . . 22 LEU CB . 16401 1 108 . 1 1 30 30 LEU N N 15 117.372 0.05 . 1 . . . . 22 LEU N . 16401 1 109 . 1 1 31 31 ALA H H 1 8.504 0.02 . 1 . . . . 23 ALA H . 16401 1 110 . 1 1 31 31 ALA C C 13 181.579 0.05 . 1 . . . . 23 ALA C . 16401 1 111 . 1 1 31 31 ALA CA C 13 56.219 0.05 . 1 . . . . 23 ALA CA . 16401 1 112 . 1 1 31 31 ALA CB C 13 17.748 0.05 . 1 . . . . 23 ALA CB . 16401 1 113 . 1 1 31 31 ALA N N 15 123.597 0.05 . 1 . . . . 23 ALA N . 16401 1 114 . 1 1 32 32 PHE H H 1 8.95 0.02 . 1 . . . . 24 PHE H . 16401 1 115 . 1 1 32 32 PHE C C 13 176.028 0.05 . 1 . . . . 24 PHE C . 16401 1 116 . 1 1 32 32 PHE CA C 13 60.812 0.05 . 1 . . . . 24 PHE CA . 16401 1 117 . 1 1 32 32 PHE CB C 13 39.415 0.05 . 1 . . . . 24 PHE CB . 16401 1 118 . 1 1 32 32 PHE N N 15 120.153 0.05 . 1 . . . . 24 PHE N . 16401 1 119 . 1 1 33 33 LEU H H 1 9.239 0.02 . 1 . . . . 25 LEU H . 16401 1 120 . 1 1 33 33 LEU C C 13 179.688 0.05 . 1 . . . . 25 LEU C . 16401 1 121 . 1 1 33 33 LEU CA C 13 57.579 0.05 . 1 . . . . 25 LEU CA . 16401 1 122 . 1 1 33 33 LEU CB C 13 42.023 0.05 . 1 . . . . 25 LEU CB . 16401 1 123 . 1 1 33 33 LEU N N 15 117.133 0.05 . 1 . . . . 25 LEU N . 16401 1 124 . 1 1 34 34 ASN H H 1 8.969 0.02 . 1 . . . . 26 ASN H . 16401 1 125 . 1 1 34 34 ASN C C 13 177.164 0.05 . 1 . . . . 26 ASN C . 16401 1 126 . 1 1 34 34 ASN CA C 13 55.978 0.05 . 1 . . . . 26 ASN CA . 16401 1 127 . 1 1 34 34 ASN CB C 13 40.332 0.05 . 1 . . . . 26 ASN CB . 16401 1 128 . 1 1 34 34 ASN N N 15 115.685 0.05 . 1 . . . . 26 ASN N . 16401 1 129 . 1 1 35 35 LYS H H 1 8.606 0.02 . 1 . . . . 27 LYS H . 16401 1 130 . 1 1 35 35 LYS C C 13 179.391 0.05 . 1 . . . . 27 LYS C . 16401 1 131 . 1 1 35 35 LYS CA C 13 59.301 0.05 . 1 . . . . 27 LYS CA . 16401 1 132 . 1 1 35 35 LYS CB C 13 34.059 0.05 . 1 . . . . 27 LYS CB . 16401 1 133 . 1 1 35 35 LYS N N 15 122.411 0.05 . 1 . . . . 27 LYS N . 16401 1 134 . 1 1 36 36 TYR H H 1 8.333 0.02 . 1 . . . . 28 TYR H . 16401 1 135 . 1 1 36 36 TYR C C 13 173.615 0.05 . 1 . . . . 28 TYR C . 16401 1 136 . 1 1 36 36 TYR CA C 13 55.364 0.05 . 1 . . . . 28 TYR CA . 16401 1 137 . 1 1 36 36 TYR CB C 13 39.022 0.05 . 1 . . . . 28 TYR CB . 16401 1 138 . 1 1 36 36 TYR N N 15 116.178 0.05 . 1 . . . . 28 TYR N . 16401 1 139 . 1 1 37 37 PRO C C 13 181.021 0.05 . 1 . . . . 29 PRO C . 16401 1 140 . 1 1 37 37 PRO CA C 13 65.459 0.05 . 1 . . . . 29 PRO CA . 16401 1 141 . 1 1 37 37 PRO CB C 13 32.38 0.05 . 1 . . . . 29 PRO CB . 16401 1 142 . 1 1 38 38 ASP H H 1 9.523 0.02 . 1 . . . . 30 ASP H . 16401 1 143 . 1 1 38 38 ASP C C 13 179.491 0.05 . 1 . . . . 30 ASP C . 16401 1 144 . 1 1 38 38 ASP CA C 13 57.416 0.05 . 1 . . . . 30 ASP CA . 16401 1 145 . 1 1 38 38 ASP CB C 13 40.538 0.05 . 1 . . . . 30 ASP CB . 16401 1 146 . 1 1 38 38 ASP N N 15 118.918 0.05 . 1 . . . . 30 ASP N . 16401 1 147 . 1 1 39 39 GLU H H 1 9.074 0.02 . 1 . . . . 31 GLU H . 16401 1 148 . 1 1 39 39 GLU C C 13 179.584 0.05 . 1 . . . . 31 GLU C . 16401 1 149 . 1 1 39 39 GLU CA C 13 58.169 0.05 . 1 . . . . 31 GLU CA . 16401 1 150 . 1 1 39 39 GLU CB C 13 30.649 0.05 . 1 . . . . 31 GLU CB . 16401 1 151 . 1 1 39 39 GLU N N 15 119.815 0.05 . 1 . . . . 31 GLU N . 16401 1 152 . 1 1 40 40 ARG H H 1 8.412 0.02 . 1 . . . . 32 ARG H . 16401 1 153 . 1 1 40 40 ARG C C 13 178.194 0.05 . 1 . . . . 32 ARG C . 16401 1 154 . 1 1 40 40 ARG CA C 13 60.02 0.05 . 1 . . . . 32 ARG CA . 16401 1 155 . 1 1 40 40 ARG CB C 13 31.637 0.05 . 1 . . . . 32 ARG CB . 16401 1 156 . 1 1 40 40 ARG N N 15 116.014 0.05 . 1 . . . . 32 ARG N . 16401 1 157 . 1 1 41 41 ARG H H 1 7.894 0.02 . 1 . . . . 33 ARG H . 16401 1 158 . 1 1 41 41 ARG C C 13 177.155 0.05 . 1 . . . . 33 ARG C . 16401 1 159 . 1 1 41 41 ARG CA C 13 58.458 0.05 . 1 . . . . 33 ARG CA . 16401 1 160 . 1 1 41 41 ARG CB C 13 29.698 0.05 . 1 . . . . 33 ARG CB . 16401 1 161 . 1 1 41 41 ARG N N 15 114.289 0.05 . 1 . . . . 33 ARG N . 16401 1 162 . 1 1 42 42 TYR H H 1 7.507 0.02 . 1 . . . . 34 TYR H . 16401 1 163 . 1 1 42 42 TYR C C 13 174.832 0.05 . 1 . . . . 34 TYR C . 16401 1 164 . 1 1 42 42 TYR CA C 13 60.232 0.05 . 1 . . . . 34 TYR CA . 16401 1 165 . 1 1 42 42 TYR CB C 13 38.215 0.05 . 1 . . . . 34 TYR CB . 16401 1 166 . 1 1 42 42 TYR N N 15 116.41 0.05 . 1 . . . . 34 TYR N . 16401 1 167 . 1 1 43 43 PHE H H 1 9.162 0.02 . 1 . . . . 35 PHE H . 16401 1 168 . 1 1 43 43 PHE N N 15 118.687 0.05 . 1 . . . . 35 PHE N . 16401 1 169 . 1 1 44 44 LYS CA C 13 59.931 0.05 . 1 . . . . 36 LYS CA . 16401 1 170 . 1 1 44 44 LYS CB C 13 32.598 0.05 . 1 . . . . 36 LYS CB . 16401 1 171 . 1 1 45 45 ASN H H 1 8.789 0.02 . 1 . . . . 37 ASN H . 16401 1 172 . 1 1 45 45 ASN C C 13 176.283 0.05 . 1 . . . . 37 ASN C . 16401 1 173 . 1 1 45 45 ASN CA C 13 55.253 0.05 . 1 . . . . 37 ASN CA . 16401 1 174 . 1 1 45 45 ASN CB C 13 37.95 0.05 . 1 . . . . 37 ASN CB . 16401 1 175 . 1 1 45 45 ASN N N 15 119.094 0.05 . 1 . . . . 37 ASN N . 16401 1 176 . 1 1 46 46 TYR H H 1 8.921 0.02 . 1 . . . . 38 TYR H . 16401 1 177 . 1 1 46 46 TYR C C 13 178.227 0.05 . 1 . . . . 38 TYR C . 16401 1 178 . 1 1 46 46 TYR CA C 13 54.947 0.05 . 1 . . . . 38 TYR CA . 16401 1 179 . 1 1 46 46 TYR CB C 13 38.802 0.05 . 1 . . . . 38 TYR CB . 16401 1 180 . 1 1 46 46 TYR N N 15 116.85 0.05 . 1 . . . . 38 TYR N . 16401 1 181 . 1 1 47 47 VAL H H 1 8.049 0.02 . 1 . . . . 39 VAL H . 16401 1 182 . 1 1 47 47 VAL C C 13 177.716 0.05 . 1 . . . . 39 VAL C . 16401 1 183 . 1 1 47 47 VAL CA C 13 65.662 0.05 . 1 . . . . 39 VAL CA . 16401 1 184 . 1 1 47 47 VAL CB C 13 32.872 0.05 . 1 . . . . 39 VAL CB . 16401 1 185 . 1 1 47 47 VAL N N 15 124.143 0.05 . 1 . . . . 39 VAL N . 16401 1 186 . 1 1 48 48 GLY H H 1 9.849 0.02 . 1 . . . . 40 GLY H . 16401 1 187 . 1 1 48 48 GLY C C 13 174.535 0.05 . 1 . . . . 40 GLY C . 16401 1 188 . 1 1 48 48 GLY CA C 13 46.431 0.05 . 1 . . . . 40 GLY CA . 16401 1 189 . 1 1 48 48 GLY N N 15 116.272 0.05 . 1 . . . . 40 GLY N . 16401 1 190 . 1 1 49 49 LYS H H 1 7.512 0.02 . 1 . . . . 41 LYS H . 16401 1 191 . 1 1 49 49 LYS C C 13 177.618 0.05 . 1 . . . . 41 LYS C . 16401 1 192 . 1 1 49 49 LYS CA C 13 54.358 0.05 . 1 . . . . 41 LYS CA . 16401 1 193 . 1 1 49 49 LYS CB C 13 35.085 0.05 . 1 . . . . 41 LYS CB . 16401 1 194 . 1 1 49 49 LYS N N 15 117.627 0.05 . 1 . . . . 41 LYS N . 16401 1 195 . 1 1 50 50 SER H H 1 10.117 0.02 . 1 . . . . 42 SER H . 16401 1 196 . 1 1 50 50 SER C C 13 174.663 0.05 . 1 . . . . 42 SER C . 16401 1 197 . 1 1 50 50 SER CA C 13 57.845 0.05 . 1 . . . . 42 SER CA . 16401 1 198 . 1 1 50 50 SER CB C 13 65.925 0.05 . 1 . . . . 42 SER CB . 16401 1 199 . 1 1 50 50 SER N N 15 122.657 0.05 . 1 . . . . 42 SER N . 16401 1 200 . 1 1 51 51 ASP H H 1 9.707 0.02 . 1 . . . . 43 ASP H . 16401 1 201 . 1 1 51 51 ASP C C 13 178.503 0.05 . 1 . . . . 43 ASP C . 16401 1 202 . 1 1 51 51 ASP CA C 13 58.431 0.05 . 1 . . . . 43 ASP CA . 16401 1 203 . 1 1 51 51 ASP CB C 13 40.363 0.05 . 1 . . . . 43 ASP CB . 16401 1 204 . 1 1 51 51 ASP N N 15 123.009 0.05 . 1 . . . . 43 ASP N . 16401 1 205 . 1 1 52 52 GLN H H 1 8.803 0.02 . 1 . . . . 44 GLN H . 16401 1 206 . 1 1 52 52 GLN C C 13 178.618 0.05 . 1 . . . . 44 GLN C . 16401 1 207 . 1 1 52 52 GLN CA C 13 59.576 0.05 . 1 . . . . 44 GLN CA . 16401 1 208 . 1 1 52 52 GLN CB C 13 28.783 0.05 . 1 . . . . 44 GLN CB . 16401 1 209 . 1 1 52 52 GLN N N 15 117.162 0.05 . 1 . . . . 44 GLN N . 16401 1 210 . 1 1 53 53 GLU H H 1 8.305 0.02 . 1 . . . . 45 GLU H . 16401 1 211 . 1 1 53 53 GLU C C 13 180.576 0.05 . 1 . . . . 45 GLU C . 16401 1 212 . 1 1 53 53 GLU CA C 13 59.817 0.05 . 1 . . . . 45 GLU CA . 16401 1 213 . 1 1 53 53 GLU CB C 13 30.785 0.05 . 1 . . . . 45 GLU CB . 16401 1 214 . 1 1 53 53 GLU N N 15 120.918 0.05 . 1 . . . . 45 GLU N . 16401 1 215 . 1 1 54 54 LEU C C 13 179.368 0.05 . 1 . . . . 46 LEU C . 16401 1 216 . 1 1 54 54 LEU CA C 13 58.936 0.05 . 1 . . . . 46 LEU CA . 16401 1 217 . 1 1 54 54 LEU CB C 13 39.519 0.05 . 1 . . . . 46 LEU CB . 16401 1 218 . 1 1 55 55 LYS H H 1 8.614 0.02 . 1 . . . . 47 LYS H . 16401 1 219 . 1 1 55 55 LYS C C 13 178.586 0.05 . 1 . . . . 47 LYS C . 16401 1 220 . 1 1 55 55 LYS CA C 13 60.354 0.05 . 1 . . . . 47 LYS CA . 16401 1 221 . 1 1 55 55 LYS CB C 13 32.944 0.05 . 1 . . . . 47 LYS CB . 16401 1 222 . 1 1 55 55 LYS N N 15 115.906 0.05 . 1 . . . . 47 LYS N . 16401 1 223 . 1 1 56 56 SER H H 1 7.912 0.02 . 1 . . . . 48 SER H . 16401 1 224 . 1 1 56 56 SER C C 13 173.922 0.05 . 1 . . . . 48 SER C . 16401 1 225 . 1 1 56 56 SER CA C 13 59.376 0.05 . 1 . . . . 48 SER CA . 16401 1 226 . 1 1 56 56 SER CB C 13 64.663 0.05 . 1 . . . . 48 SER CB . 16401 1 227 . 1 1 56 56 SER N N 15 112.375 0.05 . 1 . . . . 48 SER N . 16401 1 228 . 1 1 57 57 MET H H 1 8.396 0.02 . 1 . . . . 49 MET H . 16401 1 229 . 1 1 57 57 MET C C 13 177.29 0.05 . 1 . . . . 49 MET C . 16401 1 230 . 1 1 57 57 MET CA C 13 55.757 0.05 . 1 . . . . 49 MET CA . 16401 1 231 . 1 1 57 57 MET CB C 13 35.216 0.05 . 1 . . . . 49 MET CB . 16401 1 232 . 1 1 57 57 MET N N 15 124.846 0.05 . 1 . . . . 49 MET N . 16401 1 233 . 1 1 59 59 LYS C C 13 179.458 0.05 . 1 . . . . 51 LYS C . 16401 1 234 . 1 1 59 59 LYS CA C 13 59.714 0.05 . 1 . . . . 51 LYS CA . 16401 1 235 . 1 1 59 59 LYS CB C 13 33.713 0.05 . 1 . . . . 51 LYS CB . 16401 1 236 . 1 1 60 60 PHE H H 1 8.026 0.02 . 1 . . . . 52 PHE H . 16401 1 237 . 1 1 60 60 PHE C C 13 179.329 0.05 . 1 . . . . 52 PHE C . 16401 1 238 . 1 1 60 60 PHE CA C 13 61.63 0.05 . 1 . . . . 52 PHE CA . 16401 1 239 . 1 1 60 60 PHE CB C 13 40.696 0.05 . 1 . . . . 52 PHE CB . 16401 1 240 . 1 1 60 60 PHE N N 15 120.12 0.05 . 1 . . . . 52 PHE N . 16401 1 241 . 1 1 61 61 GLY H H 1 8.535 0.02 . 1 . . . . 53 GLY H . 16401 1 242 . 1 1 61 61 GLY C C 13 175.869 0.05 . 1 . . . . 53 GLY C . 16401 1 243 . 1 1 61 61 GLY CA C 13 47.923 0.05 . 1 . . . . 53 GLY CA . 16401 1 244 . 1 1 61 61 GLY N N 15 109.808 0.05 . 1 . . . . 53 GLY N . 16401 1 245 . 1 1 62 62 ASP H H 1 9.029 0.02 . 1 . . . . 54 ASP H . 16401 1 246 . 1 1 62 62 ASP C C 13 178.658 0.05 . 1 . . . . 54 ASP C . 16401 1 247 . 1 1 62 62 ASP CA C 13 58.072 0.05 . 1 . . . . 54 ASP CA . 16401 1 248 . 1 1 62 62 ASP CB C 13 41.303 0.05 . 1 . . . . 54 ASP CB . 16401 1 249 . 1 1 62 62 ASP N N 15 121.678 0.05 . 1 . . . . 54 ASP N . 16401 1 250 . 1 1 63 63 HIS H H 1 8.891 0.02 . 1 . . . . 55 HIS H . 16401 1 251 . 1 1 63 63 HIS HE2 H 1 11.239 0.02 . 1 . . . . 55 HIS HE1 . 16401 1 252 . 1 1 63 63 HIS C C 13 177.955 0.05 . 1 . . . . 55 HIS C . 16401 1 253 . 1 1 63 63 HIS CA C 13 60.357 0.05 . 1 . . . . 55 HIS CA . 16401 1 254 . 1 1 63 63 HIS CB C 13 33.103 0.05 . 1 . . . . 55 HIS CB . 16401 1 255 . 1 1 63 63 HIS N N 15 120.754 0.05 . 1 . . . . 55 HIS N . 16401 1 256 . 1 1 63 63 HIS NE2 N 15 118.520 0.05 . 1 . . . . 55 HIS NE2 . 16401 1 257 . 1 1 64 64 THR H H 1 8.922 0.02 . 1 . . . . 56 THR H . 16401 1 258 . 1 1 64 64 THR C C 13 175.874 0.05 . 1 . . . . 56 THR C . 16401 1 259 . 1 1 64 64 THR CA C 13 67.209 0.05 . 1 . . . . 56 THR CA . 16401 1 260 . 1 1 64 64 THR CB C 13 68.877 0.05 . 1 . . . . 56 THR CB . 16401 1 261 . 1 1 64 64 THR N N 15 108.896 0.05 . 1 . . . . 56 THR N . 16401 1 262 . 1 1 65 65 GLU H H 1 8.408 0.02 . 1 . . . . 57 GLU H . 16401 1 263 . 1 1 65 65 GLU C C 13 177.866 0.05 . 1 . . . . 57 GLU C . 16401 1 264 . 1 1 65 65 GLU CA C 13 60.719 0.05 . 1 . . . . 57 GLU CA . 16401 1 265 . 1 1 65 65 GLU CB C 13 30.376 0.05 . 1 . . . . 57 GLU CB . 16401 1 266 . 1 1 65 65 GLU N N 15 123.285 0.05 . 1 . . . . 57 GLU N . 16401 1 267 . 1 1 66 66 LYS H H 1 7.675 0.02 . 1 . . . . 58 LYS H . 16401 1 268 . 1 1 66 66 LYS C C 13 179.796 0.05 . 1 . . . . 58 LYS C . 16401 1 269 . 1 1 66 66 LYS CA C 13 60.053 0.05 . 1 . . . . 58 LYS CA . 16401 1 270 . 1 1 66 66 LYS CB C 13 32.848 0.05 . 1 . . . . 58 LYS CB . 16401 1 271 . 1 1 66 66 LYS N N 15 119.407 0.05 . 1 . . . . 58 LYS N . 16401 1 272 . 1 1 67 67 VAL H H 1 7.579 0.02 . 1 . . . . 59 VAL H . 16401 1 273 . 1 1 67 67 VAL C C 13 176.23 0.05 . 1 . . . . 59 VAL C . 16401 1 274 . 1 1 67 67 VAL CA C 13 63.577 0.05 . 1 . . . . 59 VAL CA . 16401 1 275 . 1 1 67 67 VAL CB C 13 30.557 0.05 . 1 . . . . 59 VAL CB . 16401 1 276 . 1 1 67 67 VAL N N 15 119.779 0.05 . 1 . . . . 59 VAL N . 16401 1 277 . 1 1 68 68 PHE H H 1 7.897 0.02 . 1 . . . . 60 PHE H . 16401 1 278 . 1 1 68 68 PHE C C 13 177.548 0.05 . 1 . . . . 60 PHE C . 16401 1 279 . 1 1 68 68 PHE CA C 13 61.993 0.05 . 1 . . . . 60 PHE CA . 16401 1 280 . 1 1 68 68 PHE CB C 13 38.416 0.05 . 1 . . . . 60 PHE CB . 16401 1 281 . 1 1 68 68 PHE N N 15 116.24 0.05 . 1 . . . . 60 PHE N . 16401 1 282 . 1 1 69 69 ASN H H 1 8.727 0.02 . 1 . . . . 61 ASN H . 16401 1 283 . 1 1 69 69 ASN C C 13 177.796 0.05 . 1 . . . . 61 ASN C . 16401 1 284 . 1 1 69 69 ASN CA C 13 57.07 0.05 . 1 . . . . 61 ASN CA . 16401 1 285 . 1 1 69 69 ASN CB C 13 38.829 0.05 . 1 . . . . 61 ASN CB . 16401 1 286 . 1 1 69 69 ASN N N 15 121.019 0.05 . 1 . . . . 61 ASN N . 16401 1 287 . 1 1 70 70 LEU H H 1 6.795 0.02 . 1 . . . . 62 LEU H . 16401 1 288 . 1 1 70 70 LEU C C 13 177.903 0.05 . 1 . . . . 62 LEU C . 16401 1 289 . 1 1 70 70 LEU CA C 13 57.3 0.05 . 1 . . . . 62 LEU CA . 16401 1 290 . 1 1 70 70 LEU CB C 13 40.287 0.05 . 1 . . . . 62 LEU CB . 16401 1 291 . 1 1 70 70 LEU N N 15 119.073 0.05 . 1 . . . . 62 LEU N . 16401 1 292 . 1 1 71 71 MET H H 1 7.757 0.02 . 1 . . . . 63 MET H . 16401 1 293 . 1 1 71 71 MET C C 13 177.65 0.05 . 1 . . . . 63 MET C . 16401 1 294 . 1 1 71 71 MET CA C 13 59.497 0.05 . 1 . . . . 63 MET CA . 16401 1 295 . 1 1 71 71 MET CB C 13 33.266 0.05 . 1 . . . . 63 MET CB . 16401 1 296 . 1 1 71 71 MET N N 15 117.638 0.05 . 1 . . . . 63 MET N . 16401 1 297 . 1 1 72 72 MET H H 1 8.239 0.02 . 1 . . . . 64 MET H . 16401 1 298 . 1 1 72 72 MET C C 13 178.55 0.05 . 1 . . . . 64 MET C . 16401 1 299 . 1 1 72 72 MET CA C 13 56.475 0.05 . 1 . . . . 64 MET CA . 16401 1 300 . 1 1 72 72 MET CB C 13 33.481 0.05 . 1 . . . . 64 MET CB . 16401 1 301 . 1 1 72 72 MET N N 15 114.637 0.05 . 1 . . . . 64 MET N . 16401 1 302 . 1 1 73 73 GLU H H 1 7.707 0.02 . 1 . . . . 65 GLU H . 16401 1 303 . 1 1 73 73 GLU C C 13 178.349 0.05 . 1 . . . . 65 GLU C . 16401 1 304 . 1 1 73 73 GLU CA C 13 60.393 0.05 . 1 . . . . 65 GLU CA . 16401 1 305 . 1 1 73 73 GLU CB C 13 29.72 0.05 . 1 . . . . 65 GLU CB . 16401 1 306 . 1 1 73 73 GLU N N 15 121.305 0.05 . 1 . . . . 65 GLU N . 16401 1 307 . 1 1 74 74 VAL H H 1 8.349 0.02 . 1 . . . . 66 VAL H . 16401 1 308 . 1 1 74 74 VAL C C 13 180.761 0.05 . 1 . . . . 66 VAL C . 16401 1 309 . 1 1 74 74 VAL CA C 13 65.963 0.05 . 1 . . . . 66 VAL CA . 16401 1 310 . 1 1 74 74 VAL CB C 13 31.957 0.05 . 1 . . . . 66 VAL CB . 16401 1 311 . 1 1 74 74 VAL N N 15 118.814 0.05 . 1 . . . . 66 VAL N . 16401 1 312 . 1 1 75 75 ALA H H 1 8.658 0.02 . 1 . . . . 67 ALA H . 16401 1 313 . 1 1 75 75 ALA C C 13 176.943 0.05 . 1 . . . . 67 ALA C . 16401 1 314 . 1 1 75 75 ALA CA C 13 55.436 0.05 . 1 . . . . 67 ALA CA . 16401 1 315 . 1 1 75 75 ALA CB C 13 18.038 0.05 . 1 . . . . 67 ALA CB . 16401 1 316 . 1 1 75 75 ALA N N 15 122.368 0.05 . 1 . . . . 67 ALA N . 16401 1 317 . 1 1 76 76 ASP H H 1 8.798 0.02 . 1 . . . . 68 ASP H . 16401 1 318 . 1 1 76 76 ASP C C 13 178.029 0.05 . 1 . . . . 68 ASP C . 16401 1 319 . 1 1 76 76 ASP CA C 13 56.82 0.05 . 1 . . . . 68 ASP CA . 16401 1 320 . 1 1 76 76 ASP CB C 13 41.912 0.05 . 1 . . . . 68 ASP CB . 16401 1 321 . 1 1 76 76 ASP N N 15 119.287 0.05 . 1 . . . . 68 ASP N . 16401 1 322 . 1 1 77 77 ARG H H 1 7.828 0.02 . 1 . . . . 69 ARG H . 16401 1 323 . 1 1 77 77 ARG C C 13 178.818 0.05 . 1 . . . . 69 ARG C . 16401 1 324 . 1 1 77 77 ARG CA C 13 57.814 0.05 . 1 . . . . 69 ARG CA . 16401 1 325 . 1 1 77 77 ARG CB C 13 33.202 0.05 . 1 . . . . 69 ARG CB . 16401 1 326 . 1 1 77 77 ARG N N 15 114.605 0.05 . 1 . . . . 69 ARG N . 16401 1 327 . 1 1 78 78 ALA H H 1 7.537 0.02 . 1 . . . . 70 ALA H . 16401 1 328 . 1 1 78 78 ALA C C 13 177.244 0.05 . 1 . . . . 70 ALA C . 16401 1 329 . 1 1 78 78 ALA CA C 13 52.24 0.05 . 1 . . . . 70 ALA CA . 16401 1 330 . 1 1 78 78 ALA CB C 13 18.582 0.05 . 1 . . . . 70 ALA CB . 16401 1 331 . 1 1 78 78 ALA N N 15 121.602 0.05 . 1 . . . . 70 ALA N . 16401 1 332 . 1 1 79 79 THR H H 1 8.212 0.02 . 1 . . . . 71 THR H . 16401 1 333 . 1 1 79 79 THR CA C 13 62.985 0.05 . 1 . . . . 71 THR CA . 16401 1 334 . 1 1 79 79 THR CB C 13 69.992 0.05 . 1 . . . . 71 THR CB . 16401 1 335 . 1 1 79 79 THR N N 15 118.65 0.05 . 1 . . . . 71 THR N . 16401 1 336 . 1 1 80 80 ASP C C 13 175.079 0.05 . 1 . . . . 72 ASP C . 16401 1 337 . 1 1 80 80 ASP CA C 13 56.615 0.05 . 1 . . . . 72 ASP CA . 16401 1 338 . 1 1 81 81 CYS H H 1 8.974 0.02 . 1 . . . . 73 CYS H . 16401 1 339 . 1 1 81 81 CYS C C 13 173.649 0.05 . 1 . . . . 73 CYS C . 16401 1 340 . 1 1 81 81 CYS CA C 13 61.069 0.05 . 1 . . . . 73 CYS CA . 16401 1 341 . 1 1 81 81 CYS CB C 13 25.506 0.05 . 1 . . . . 73 CYS CB . 16401 1 342 . 1 1 81 81 CYS N N 15 103.497 0.05 . 1 . . . . 73 CYS N . 16401 1 343 . 1 1 82 82 VAL H H 1 8.281 0.02 . 1 . . . . 74 VAL H . 16401 1 344 . 1 1 82 82 VAL C C 13 175.18 0.05 . 1 . . . . 74 VAL C . 16401 1 345 . 1 1 82 82 VAL CA C 13 60.731 0.05 . 1 . . . . 74 VAL CA . 16401 1 346 . 1 1 82 82 VAL N N 15 123.227 0.05 . 1 . . . . 74 VAL N . 16401 1 347 . 1 1 83 83 PRO C C 13 175.457 0.05 . 1 . . . . 75 PRO C . 16401 1 348 . 1 1 83 83 PRO CA C 13 62.323 0.05 . 1 . . . . 75 PRO CA . 16401 1 349 . 1 1 83 83 PRO CB C 13 32.913 0.05 . 1 . . . . 75 PRO CB . 16401 1 350 . 1 1 84 84 LEU H H 1 9.805 0.02 . 1 . . . . 76 LEU H . 16401 1 351 . 1 1 84 84 LEU C C 13 179.655 0.05 . 1 . . . . 76 LEU C . 16401 1 352 . 1 1 84 84 LEU CA C 13 55.189 0.05 . 1 . . . . 76 LEU CA . 16401 1 353 . 1 1 84 84 LEU CB C 13 43.371 0.05 . 1 . . . . 76 LEU CB . 16401 1 354 . 1 1 84 84 LEU N N 15 121.109 0.05 . 1 . . . . 76 LEU N . 16401 1 355 . 1 1 85 85 ALA H H 1 9.342 0.02 . 1 . . . . 77 ALA H . 16401 1 356 . 1 1 85 85 ALA C C 13 180.996 0.05 . 1 . . . . 77 ALA C . 16401 1 357 . 1 1 85 85 ALA CA C 13 55.704 0.05 . 1 . . . . 77 ALA CA . 16401 1 358 . 1 1 85 85 ALA CB C 13 18.504 0.05 . 1 . . . . 77 ALA CB . 16401 1 359 . 1 1 85 85 ALA N N 15 127.716 0.05 . 1 . . . . 77 ALA N . 16401 1 360 . 1 1 86 86 SER C C 13 178.051 0.05 . 1 . . . . 78 SER C . 16401 1 361 . 1 1 86 86 SER CA C 13 61.533 0.05 . 1 . . . . 78 SER CA . 16401 1 362 . 1 1 87 87 ASP H H 1 7.518 0.02 . 1 . . . . 79 ASP H . 16401 1 363 . 1 1 87 87 ASP C C 13 178.745 0.05 . 1 . . . . 79 ASP C . 16401 1 364 . 1 1 87 87 ASP CA C 13 58.146 0.05 . 1 . . . . 79 ASP CA . 16401 1 365 . 1 1 87 87 ASP CB C 13 42.399 0.05 . 1 . . . . 79 ASP CB . 16401 1 366 . 1 1 87 87 ASP N N 15 122.92 0.05 . 1 . . . . 79 ASP N . 16401 1 367 . 1 1 88 88 ALA H H 1 8.218 0.02 . 1 . . . . 80 ALA H . 16401 1 368 . 1 1 88 88 ALA C C 13 179.629 0.05 . 1 . . . . 80 ALA C . 16401 1 369 . 1 1 88 88 ALA CA C 13 56.437 0.05 . 1 . . . . 80 ALA CA . 16401 1 370 . 1 1 88 88 ALA CB C 13 19.098 0.05 . 1 . . . . 80 ALA CB . 16401 1 371 . 1 1 88 88 ALA N N 15 122.824 0.05 . 1 . . . . 80 ALA N . 16401 1 372 . 1 1 89 89 ASN H H 1 9.286 0.02 . 1 . . . . 81 ASN H . 16401 1 373 . 1 1 89 89 ASN C C 13 178.486 0.05 . 1 . . . . 81 ASN C . 16401 1 374 . 1 1 89 89 ASN CA C 13 58.118 0.05 . 1 . . . . 81 ASN CA . 16401 1 375 . 1 1 89 89 ASN CB C 13 39.366 0.05 . 1 . . . . 81 ASN CB . 16401 1 376 . 1 1 89 89 ASN N N 15 115.981 0.05 . 1 . . . . 81 ASN N . 16401 1 377 . 1 1 90 90 THR H H 1 9.066 0.02 . 1 . . . . 82 THR H . 16401 1 378 . 1 1 90 90 THR C C 13 178.546 0.05 . 1 . . . . 82 THR C . 16401 1 379 . 1 1 90 90 THR CA C 13 68.276 0.05 . 1 . . . . 82 THR CA . 16401 1 380 . 1 1 90 90 THR CB C 13 70.048 0.05 . 1 . . . . 82 THR CB . 16401 1 381 . 1 1 90 90 THR N N 15 117.845 0.05 . 1 . . . . 82 THR N . 16401 1 382 . 1 1 91 91 LEU H H 1 9.302 0.02 . 1 . . . . 83 LEU H . 16401 1 383 . 1 1 91 91 LEU C C 13 182.6 0.05 . 1 . . . . 83 LEU C . 16401 1 384 . 1 1 91 91 LEU CA C 13 61.949 0.05 . 1 . . . . 83 LEU CA . 16401 1 385 . 1 1 91 91 LEU CB C 13 45.694 0.05 . 1 . . . . 83 LEU CB . 16401 1 386 . 1 1 91 91 LEU N N 15 120.411 0.05 . 1 . . . . 83 LEU N . 16401 1 387 . 1 1 92 92 VAL H H 1 9.85 0.02 . 1 . . . . 84 VAL H . 16401 1 388 . 1 1 92 92 VAL C C 13 179.239 0.05 . 1 . . . . 84 VAL C . 16401 1 389 . 1 1 92 92 VAL CA C 13 67.18 0.05 . 1 . . . . 84 VAL CA . 16401 1 390 . 1 1 92 92 VAL CB C 13 33.978 0.05 . 1 . . . . 84 VAL CB . 16401 1 391 . 1 1 92 92 VAL N N 15 118.619 0.05 . 1 . . . . 84 VAL N . 16401 1 392 . 1 1 93 93 GLN H H 1 9.893 0.02 . 1 . . . . 85 GLN H . 16401 1 393 . 1 1 93 93 GLN C C 13 178.526 0.05 . 1 . . . . 85 GLN C . 16401 1 394 . 1 1 93 93 GLN CA C 13 58.087 0.05 . 1 . . . . 85 GLN CA . 16401 1 395 . 1 1 93 93 GLN CB C 13 29.894 0.05 . 1 . . . . 85 GLN CB . 16401 1 396 . 1 1 93 93 GLN N N 15 117.241 0.05 . 1 . . . . 85 GLN N . 16401 1 397 . 1 1 94 94 MET H H 1 10.085 0.02 . 1 . . . . 86 MET H . 16401 1 398 . 1 1 94 94 MET C C 13 180.559 0.05 . 1 . . . . 86 MET C . 16401 1 399 . 1 1 94 94 MET CA C 13 59.224 0.05 . 1 . . . . 86 MET CA . 16401 1 400 . 1 1 94 94 MET CB C 13 38.776 0.05 . 1 . . . . 86 MET CB . 16401 1 401 . 1 1 94 94 MET N N 15 122.192 0.05 . 1 . . . . 86 MET N . 16401 1 402 . 1 1 95 95 LYS C C 13 179.233 0.05 . 1 . . . . 87 LYS C . 16401 1 403 . 1 1 95 95 LYS CA C 13 60.05 0.05 . 1 . . . . 87 LYS CA . 16401 1 404 . 1 1 95 95 LYS CB C 13 32.066 0.05 . 1 . . . . 87 LYS CB . 16401 1 405 . 1 1 96 96 GLN H H 1 9.39 0.02 . 1 . . . . 88 GLN H . 16401 1 406 . 1 1 96 96 GLN C C 13 174.196 0.05 . 1 . . . . 88 GLN C . 16401 1 407 . 1 1 96 96 GLN CA C 13 57.534 0.05 . 1 . . . . 88 GLN CA . 16401 1 408 . 1 1 96 96 GLN CB C 13 25.39 0.05 . 1 . . . . 88 GLN CB . 16401 1 409 . 1 1 96 96 GLN N N 15 117.357 0.05 . 1 . . . . 88 GLN N . 16401 1 410 . 1 1 97 97 HIS H H 1 9.405 0.02 . 1 . . . . 89 HIS H . 16401 1 411 . 1 1 97 97 HIS C C 13 177.28 0.05 . 1 . . . . 89 HIS C . 16401 1 412 . 1 1 97 97 HIS CA C 13 54.256 0.05 . 1 . . . . 89 HIS CA . 16401 1 413 . 1 1 97 97 HIS CB C 13 28.027 0.05 . 1 . . . . 89 HIS CB . 16401 1 414 . 1 1 97 97 HIS N N 15 114.321 0.05 . 1 . . . . 89 HIS N . 16401 1 415 . 1 1 98 98 SER H H 1 7.913 0.02 . 1 . . . . 90 SER H . 16401 1 416 . 1 1 98 98 SER C C 13 175.79 0.05 . 1 . . . . 90 SER C . 16401 1 417 . 1 1 98 98 SER CA C 13 62.243 0.05 . 1 . . . . 90 SER CA . 16401 1 418 . 1 1 98 98 SER CB C 13 63.915 0.05 . 1 . . . . 90 SER CB . 16401 1 419 . 1 1 98 98 SER N N 15 117.916 0.05 . 1 . . . . 90 SER N . 16401 1 420 . 1 1 99 99 SER C C 13 173.952 0.05 . 1 . . . . 91 SER C . 16401 1 421 . 1 1 99 99 SER CA C 13 58.698 0.05 . 1 . . . . 91 SER CA . 16401 1 422 . 1 1 99 99 SER CB C 13 63.404 0.05 . 1 . . . . 91 SER CB . 16401 1 423 . 1 1 100 100 LEU H H 1 7.279 0.02 . 1 . . . . 92 LEU H . 16401 1 424 . 1 1 100 100 LEU C C 13 175.87 0.05 . 1 . . . . 92 LEU C . 16401 1 425 . 1 1 100 100 LEU CA C 13 54.121 0.05 . 1 . . . . 92 LEU CA . 16401 1 426 . 1 1 100 100 LEU CB C 13 43.303 0.05 . 1 . . . . 92 LEU CB . 16401 1 427 . 1 1 100 100 LEU N N 15 119.797 0.05 . 1 . . . . 92 LEU N . 16401 1 428 . 1 1 101 101 THR H H 1 9.026 0.02 . 1 . . . . 93 THR H . 16401 1 429 . 1 1 101 101 THR C C 13 177.117 0.05 . 1 . . . . 93 THR C . 16401 1 430 . 1 1 101 101 THR CA C 13 60.088 0.05 . 1 . . . . 93 THR CA . 16401 1 431 . 1 1 101 101 THR CB C 13 73.092 0.05 . 1 . . . . 93 THR CB . 16401 1 432 . 1 1 101 101 THR N N 15 109.13 0.05 . 1 . . . . 93 THR N . 16401 1 433 . 1 1 102 102 THR H H 1 10.404 0.02 . 1 . . . . 94 THR H . 16401 1 434 . 1 1 102 102 THR C C 13 177.916 0.05 . 1 . . . . 94 THR C . 16401 1 435 . 1 1 102 102 THR CA C 13 66.841 0.05 . 1 . . . . 94 THR CA . 16401 1 436 . 1 1 102 102 THR CB C 13 68.832 0.05 . 1 . . . . 94 THR CB . 16401 1 437 . 1 1 102 102 THR N N 15 112.531 0.05 . 1 . . . . 94 THR N . 16401 1 438 . 1 1 103 103 GLY H H 1 8.394 0.02 . 1 . . . . 95 GLY H . 16401 1 439 . 1 1 103 103 GLY C C 13 176.56 0.05 . 1 . . . . 95 GLY C . 16401 1 440 . 1 1 103 103 GLY CA C 13 47.309 0.05 . 1 . . . . 95 GLY CA . 16401 1 441 . 1 1 103 103 GLY N N 15 108.798 0.05 . 1 . . . . 95 GLY N . 16401 1 442 . 1 1 104 104 ASN H H 1 7.873 0.02 . 1 . . . . 96 ASN H . 16401 1 443 . 1 1 104 104 ASN C C 13 177.52 0.05 . 1 . . . . 96 ASN C . 16401 1 444 . 1 1 104 104 ASN CA C 13 58.485 0.05 . 1 . . . . 96 ASN CA . 16401 1 445 . 1 1 104 104 ASN CB C 13 42.02 0.05 . 1 . . . . 96 ASN CB . 16401 1 446 . 1 1 104 104 ASN N N 15 118.588 0.05 . 1 . . . . 96 ASN N . 16401 1 447 . 1 1 105 105 PHE H H 1 6.796 0.02 . 1 . . . . 97 PHE H . 16401 1 448 . 1 1 105 105 PHE C C 13 176.968 0.05 . 1 . . . . 97 PHE C . 16401 1 449 . 1 1 105 105 PHE CA C 13 61.074 0.05 . 1 . . . . 97 PHE CA . 16401 1 450 . 1 1 105 105 PHE CB C 13 39.468 0.05 . 1 . . . . 97 PHE CB . 16401 1 451 . 1 1 105 105 PHE N N 15 115.147 0.05 . 1 . . . . 97 PHE N . 16401 1 452 . 1 1 106 106 GLU H H 1 8.621 0.02 . 1 . . . . 98 GLU H . 16401 1 453 . 1 1 106 106 GLU C C 13 178.949 0.05 . 1 . . . . 98 GLU C . 16401 1 454 . 1 1 106 106 GLU CA C 13 60.079 0.05 . 1 . . . . 98 GLU CA . 16401 1 455 . 1 1 106 106 GLU CB C 13 30.527 0.05 . 1 . . . . 98 GLU CB . 16401 1 456 . 1 1 106 106 GLU N N 15 120.054 0.05 . 1 . . . . 98 GLU N . 16401 1 457 . 1 1 107 107 LYS H H 1 7.392 0.02 . 1 . . . . 99 LYS H . 16401 1 458 . 1 1 107 107 LYS C C 13 177.588 0.05 . 1 . . . . 99 LYS C . 16401 1 459 . 1 1 107 107 LYS CA C 13 60.249 0.05 . 1 . . . . 99 LYS CA . 16401 1 460 . 1 1 107 107 LYS CB C 13 33.592 0.05 . 1 . . . . 99 LYS CB . 16401 1 461 . 1 1 107 107 LYS N N 15 117.329 0.05 . 1 . . . . 99 LYS N . 16401 1 462 . 1 1 108 108 LEU H H 1 6.727 0.02 . 1 . . . . 100 LEU H . 16401 1 463 . 1 1 108 108 LEU C C 13 177.6 0.05 . 1 . . . . 100 LEU C . 16401 1 464 . 1 1 108 108 LEU CA C 13 58.516 0.05 . 1 . . . . 100 LEU CA . 16401 1 465 . 1 1 108 108 LEU CB C 13 40.143 0.05 . 1 . . . . 100 LEU CB . 16401 1 466 . 1 1 108 108 LEU N N 15 119.504 0.05 . 1 . . . . 100 LEU N . 16401 1 467 . 1 1 109 109 PHE H H 1 7.625 0.02 . 1 . . . . 101 PHE H . 16401 1 468 . 1 1 109 109 PHE C C 13 178.654 0.05 . 1 . . . . 101 PHE C . 16401 1 469 . 1 1 109 109 PHE CA C 13 63.934 0.05 . 1 . . . . 101 PHE CA . 16401 1 470 . 1 1 109 109 PHE CB C 13 38.747 0.05 . 1 . . . . 101 PHE CB . 16401 1 471 . 1 1 109 109 PHE N N 15 115 0.05 . 1 . . . . 101 PHE N . 16401 1 472 . 1 1 110 110 VAL H H 1 8.76 0.02 . 1 . . . . 102 VAL H . 16401 1 473 . 1 1 110 110 VAL C C 13 179.504 0.05 . 1 . . . . 102 VAL C . 16401 1 474 . 1 1 110 110 VAL CA C 13 67.804 0.05 . 1 . . . . 102 VAL CA . 16401 1 475 . 1 1 110 110 VAL CB C 13 31.811 0.05 . 1 . . . . 102 VAL CB . 16401 1 476 . 1 1 110 110 VAL N N 15 123.439 0.05 . 1 . . . . 102 VAL N . 16401 1 477 . 1 1 111 111 ALA H H 1 8.47 0.02 . 1 . . . . 103 ALA H . 16401 1 478 . 1 1 111 111 ALA C C 13 174.838 0.05 . 1 . . . . 103 ALA C . 16401 1 479 . 1 1 111 111 ALA CA C 13 55.728 0.05 . 1 . . . . 103 ALA CA . 16401 1 480 . 1 1 111 111 ALA CB C 13 18.541 0.05 . 1 . . . . 103 ALA CB . 16401 1 481 . 1 1 111 111 ALA N N 15 120.978 0.05 . 1 . . . . 103 ALA N . 16401 1 482 . 1 1 112 112 LEU H H 1 8.765 0.02 . 1 . . . . 104 LEU H . 16401 1 483 . 1 1 112 112 LEU C C 13 176.319 0.05 . 1 . . . . 104 LEU C . 16401 1 484 . 1 1 112 112 LEU CA C 13 56.646 0.05 . 1 . . . . 104 LEU CA . 16401 1 485 . 1 1 112 112 LEU CB C 13 41.204 0.05 . 1 . . . . 104 LEU CB . 16401 1 486 . 1 1 112 112 LEU N N 15 120.375 0.05 . 1 . . . . 104 LEU N . 16401 1 487 . 1 1 113 113 VAL H H 1 8.602 0.02 . 1 . . . . 105 VAL H . 16401 1 488 . 1 1 113 113 VAL C C 13 175.444 0.05 . 1 . . . . 105 VAL C . 16401 1 489 . 1 1 113 113 VAL CA C 13 59.996 0.05 . 1 . . . . 105 VAL CA . 16401 1 490 . 1 1 113 113 VAL CB C 13 32.578 0.05 . 1 . . . . 105 VAL CB . 16401 1 491 . 1 1 113 113 VAL N N 15 121.433 0.05 . 1 . . . . 105 VAL N . 16401 1 492 . 1 1 114 114 GLU H H 1 8.757 0.02 . 1 . . . . 106 GLU H . 16401 1 493 . 1 1 114 114 GLU C C 13 179.913 0.05 . 1 . . . . 106 GLU C . 16401 1 494 . 1 1 114 114 GLU CA C 13 60.575 0.05 . 1 . . . . 106 GLU CA . 16401 1 495 . 1 1 114 114 GLU CB C 13 29.932 0.05 . 1 . . . . 106 GLU CB . 16401 1 496 . 1 1 114 114 GLU N N 15 120.671 0.05 . 1 . . . . 106 GLU N . 16401 1 497 . 1 1 115 115 TYR H H 1 8.911 0.02 . 1 . . . . 107 TYR H . 16401 1 498 . 1 1 115 115 TYR C C 13 178.9 0.05 . 1 . . . . 107 TYR C . 16401 1 499 . 1 1 115 115 TYR CA C 13 61.858 0.05 . 1 . . . . 107 TYR CA . 16401 1 500 . 1 1 115 115 TYR CB C 13 37.96 0.05 . 1 . . . . 107 TYR CB . 16401 1 501 . 1 1 115 115 TYR N N 15 121.848 0.05 . 1 . . . . 107 TYR N . 16401 1 502 . 1 1 116 116 MET H H 1 8.676 0.02 . 1 . . . . 108 MET H . 16401 1 503 . 1 1 116 116 MET C C 13 180.152 0.05 . 1 . . . . 108 MET C . 16401 1 504 . 1 1 116 116 MET CA C 13 61.085 0.05 . 1 . . . . 108 MET CA . 16401 1 505 . 1 1 116 116 MET CB C 13 32.657 0.05 . 1 . . . . 108 MET CB . 16401 1 506 . 1 1 116 116 MET N N 15 120.38 0.05 . 1 . . . . 108 MET N . 16401 1 507 . 1 1 117 117 ARG H H 1 8.979 0.02 . 1 . . . . 109 ARG H . 16401 1 508 . 1 1 117 117 ARG C C 13 178.262 0.05 . 1 . . . . 109 ARG C . 16401 1 509 . 1 1 117 117 ARG CA C 13 60.154 0.05 . 1 . . . . 109 ARG CA . 16401 1 510 . 1 1 117 117 ARG CB C 13 31.027 0.05 . 1 . . . . 109 ARG CB . 16401 1 511 . 1 1 117 117 ARG N N 15 120.128 0.05 . 1 . . . . 109 ARG N . 16401 1 512 . 1 1 118 118 ALA H H 1 8.084 0.02 . 1 . . . . 110 ALA H . 16401 1 513 . 1 1 118 118 ALA C C 13 178.98 0.05 . 1 . . . . 110 ALA C . 16401 1 514 . 1 1 118 118 ALA CA C 13 53.238 0.05 . 1 . . . . 110 ALA CA . 16401 1 515 . 1 1 118 118 ALA CB C 13 19.459 0.05 . 1 . . . . 110 ALA CB . 16401 1 516 . 1 1 118 118 ALA N N 15 120.473 0.05 . 1 . . . . 110 ALA N . 16401 1 517 . 1 1 119 119 SER H H 1 7.853 0.02 . 1 . . . . 111 SER H . 16401 1 518 . 1 1 119 119 SER C C 13 176.117 0.05 . 1 . . . . 111 SER C . 16401 1 519 . 1 1 119 119 SER CA C 13 60.653 0.05 . 1 . . . . 111 SER CA . 16401 1 520 . 1 1 119 119 SER CB C 13 64.311 0.05 . 1 . . . . 111 SER CB . 16401 1 521 . 1 1 119 119 SER N N 15 113.827 0.05 . 1 . . . . 111 SER N . 16401 1 522 . 1 1 120 120 GLY H H 1 8.623 0.02 . 1 . . . . 112 GLY H . 16401 1 523 . 1 1 120 120 GLY C C 13 175.013 0.05 . 1 . . . . 112 GLY C . 16401 1 524 . 1 1 120 120 GLY CA C 13 46.447 0.05 . 1 . . . . 112 GLY CA . 16401 1 525 . 1 1 120 120 GLY N N 15 111.742 0.05 . 1 . . . . 112 GLY N . 16401 1 526 . 1 1 121 121 GLN H H 1 8.594 0.02 . 1 . . . . 113 GLN H . 16401 1 527 . 1 1 121 121 GLN CA C 13 54.933 0.05 . 1 . . . . 113 GLN CA . 16401 1 528 . 1 1 121 121 GLN CB C 13 29.786 0.05 . 1 . . . . 113 GLN CB . 16401 1 529 . 1 1 121 121 GLN N N 15 120.119 0.05 . 1 . . . . 113 GLN N . 16401 1 530 . 1 1 122 122 SER C C 13 174.523 0.05 . 1 . . . . 114 SER C . 16401 1 531 . 1 1 122 122 SER CA C 13 58.515 0.05 . 1 . . . . 114 SER CA . 16401 1 532 . 1 1 122 122 SER CB C 13 62.763 0.05 . 1 . . . . 114 SER CB . 16401 1 533 . 1 1 123 123 PHE H H 1 7.936 0.02 . 1 . . . . 115 PHE H . 16401 1 534 . 1 1 123 123 PHE C C 13 177.491 0.05 . 1 . . . . 115 PHE C . 16401 1 535 . 1 1 123 123 PHE CA C 13 58.029 0.05 . 1 . . . . 115 PHE CA . 16401 1 536 . 1 1 123 123 PHE CB C 13 43.457 0.05 . 1 . . . . 115 PHE CB . 16401 1 537 . 1 1 123 123 PHE N N 15 121.339 0.05 . 1 . . . . 115 PHE N . 16401 1 538 . 1 1 124 124 ASP H H 1 12.348 0.02 . 1 . . . . 116 ASP H . 16401 1 539 . 1 1 124 124 ASP C C 13 178.007 0.05 . 1 . . . . 116 ASP C . 16401 1 540 . 1 1 124 124 ASP CA C 13 52.311 0.05 . 1 . . . . 116 ASP CA . 16401 1 541 . 1 1 124 124 ASP CB C 13 43.474 0.05 . 1 . . . . 116 ASP CB . 16401 1 542 . 1 1 124 124 ASP N N 15 128.264 0.05 . 1 . . . . 116 ASP N . 16401 1 543 . 1 1 125 125 SER H H 1 8.321 0.02 . 1 . . . . 117 SER H . 16401 1 544 . 1 1 125 125 SER C C 13 176.348 0.05 . 1 . . . . 117 SER C . 16401 1 545 . 1 1 125 125 SER CA C 13 63.318 0.05 . 1 . . . . 117 SER CA . 16401 1 546 . 1 1 125 125 SER N N 15 119.126 0.05 . 1 . . . . 117 SER N . 16401 1 547 . 1 1 126 126 GLN H H 1 9.184 0.02 . 1 . . . . 118 GLN H . 16401 1 548 . 1 1 126 126 GLN C C 13 179.827 0.05 . 1 . . . . 118 GLN C . 16401 1 549 . 1 1 126 126 GLN CA C 13 59.606 0.05 . 1 . . . . 118 GLN CA . 16401 1 550 . 1 1 126 126 GLN CB C 13 28.866 0.05 . 1 . . . . 118 GLN CB . 16401 1 551 . 1 1 126 126 GLN N N 15 120.982 0.05 . 1 . . . . 118 GLN N . 16401 1 552 . 1 1 127 127 SER H H 1 7.966 0.02 . 1 . . . . 119 SER H . 16401 1 553 . 1 1 127 127 SER C C 13 175.929 0.05 . 1 . . . . 119 SER C . 16401 1 554 . 1 1 127 127 SER CA C 13 62.258 0.05 . 1 . . . . 119 SER CA . 16401 1 555 . 1 1 127 127 SER N N 15 117.951 0.05 . 1 . . . . 119 SER N . 16401 1 556 . 1 1 128 128 TRP H H 1 7.841 0.02 . 1 . . . . 120 TRP H . 16401 1 557 . 1 1 128 128 TRP HE1 H 1 11.809 0.02 . 1 . . . . 120 TRP HE1 . 16401 1 558 . 1 1 128 128 TRP C C 13 178.035 0.05 . 1 . . . . 120 TRP C . 16401 1 559 . 1 1 128 128 TRP CA C 13 62.105 0.05 . 1 . . . . 120 TRP CA . 16401 1 560 . 1 1 128 128 TRP CB C 13 29.18 0.05 . 1 . . . . 120 TRP CB . 16401 1 561 . 1 1 128 128 TRP N N 15 123.706 0.05 . 1 . . . . 120 TRP N . 16401 1 562 . 1 1 128 128 TRP NE1 N 15 132.966 0.05 . 1 . . . . 120 TRP NE1 . 16401 1 563 . 1 1 129 129 ASP H H 1 8.52 0.02 . 1 . . . . 121 ASP H . 16401 1 564 . 1 1 129 129 ASP C C 13 178.65 0.05 . 1 . . . . 121 ASP C . 16401 1 565 . 1 1 129 129 ASP CA C 13 57.43 0.05 . 1 . . . . 121 ASP CA . 16401 1 566 . 1 1 129 129 ASP CB C 13 42.371 0.05 . 1 . . . . 121 ASP CB . 16401 1 567 . 1 1 129 129 ASP N N 15 120.696 0.05 . 1 . . . . 121 ASP N . 16401 1 568 . 1 1 130 130 ARG H H 1 8.081 0.02 . 1 . . . . 122 ARG H . 16401 1 569 . 1 1 130 130 ARG CA C 13 60.052 0.05 . 1 . . . . 122 ARG CA . 16401 1 570 . 1 1 130 130 ARG CB C 13 30.946 0.05 . 1 . . . . 122 ARG CB . 16401 1 571 . 1 1 130 130 ARG N N 15 119.321 0.05 . 1 . . . . 122 ARG N . 16401 1 572 . 1 1 131 131 PHE H H 1 8.876 0.02 . 1 . . . . 123 PHE H . 16401 1 573 . 1 1 131 131 PHE C C 13 176.743 0.05 . 1 . . . . 123 PHE C . 16401 1 574 . 1 1 131 131 PHE CA C 13 60.292 0.05 . 1 . . . . 123 PHE CA . 16401 1 575 . 1 1 131 131 PHE CB C 13 40.073 0.05 . 1 . . . . 123 PHE CB . 16401 1 576 . 1 1 131 131 PHE N N 15 119.045 0.05 . 1 . . . . 123 PHE N . 16401 1 577 . 1 1 132 132 GLY H H 1 8.75 0.02 . 1 . . . . 124 GLY H . 16401 1 578 . 1 1 132 132 GLY C C 13 176.131 0.05 . 1 . . . . 124 GLY C . 16401 1 579 . 1 1 132 132 GLY CA C 13 46.333 0.05 . 1 . . . . 124 GLY CA . 16401 1 580 . 1 1 132 132 GLY N N 15 107.244 0.05 . 1 . . . . 124 GLY N . 16401 1 581 . 1 1 133 133 LYS H H 1 8.126 0.02 . 1 . . . . 125 LYS H . 16401 1 582 . 1 1 133 133 LYS C C 13 180.258 0.05 . 1 . . . . 125 LYS C . 16401 1 583 . 1 1 133 133 LYS CA C 13 59.964 0.05 . 1 . . . . 125 LYS CA . 16401 1 584 . 1 1 133 133 LYS CB C 13 32.692 0.05 . 1 . . . . 125 LYS CB . 16401 1 585 . 1 1 133 133 LYS N N 15 122.098 0.05 . 1 . . . . 125 LYS N . 16401 1 586 . 1 1 134 134 ASN H H 1 8.87 0.02 . 1 . . . . 126 ASN H . 16401 1 587 . 1 1 134 134 ASN C C 13 179.077 0.05 . 1 . . . . 126 ASN C . 16401 1 588 . 1 1 134 134 ASN CA C 13 55.276 0.05 . 1 . . . . 126 ASN CA . 16401 1 589 . 1 1 134 134 ASN CB C 13 38 0.05 . 1 . . . . 126 ASN CB . 16401 1 590 . 1 1 134 134 ASN N N 15 119.49 0.05 . 1 . . . . 126 ASN N . 16401 1 591 . 1 1 135 135 LEU H H 1 9.262 0.02 . 1 . . . . 127 LEU H . 16401 1 592 . 1 1 135 135 LEU C C 13 177.718 0.05 . 1 . . . . 127 LEU C . 16401 1 593 . 1 1 135 135 LEU CA C 13 58.242 0.05 . 1 . . . . 127 LEU CA . 16401 1 594 . 1 1 135 135 LEU CB C 13 40.151 0.05 . 1 . . . . 127 LEU CB . 16401 1 595 . 1 1 135 135 LEU N N 15 125.314 0.05 . 1 . . . . 127 LEU N . 16401 1 596 . 1 1 136 136 VAL H H 1 8.323 0.02 . 1 . . . . 128 VAL H . 16401 1 597 . 1 1 136 136 VAL C C 13 178 0.05 . 1 . . . . 128 VAL C . 16401 1 598 . 1 1 136 136 VAL CA C 13 68.466 0.05 . 1 . . . . 128 VAL CA . 16401 1 599 . 1 1 136 136 VAL CB C 13 31.467 0.05 . 1 . . . . 128 VAL CB . 16401 1 600 . 1 1 136 136 VAL N N 15 120.483 0.05 . 1 . . . . 128 VAL N . 16401 1 601 . 1 1 137 137 SER H H 1 8.081 0.02 . 1 . . . . 129 SER H . 16401 1 602 . 1 1 137 137 SER C C 13 177.386 0.05 . 1 . . . . 129 SER C . 16401 1 603 . 1 1 137 137 SER CA C 13 62.035 0.05 . 1 . . . . 129 SER CA . 16401 1 604 . 1 1 137 137 SER CB C 13 63.047 0.05 . 1 . . . . 129 SER CB . 16401 1 605 . 1 1 137 137 SER N N 15 113.995 0.05 . 1 . . . . 129 SER N . 16401 1 606 . 1 1 138 138 ALA H H 1 8.356 0.02 . 1 . . . . 130 ALA H . 16401 1 607 . 1 1 138 138 ALA C C 13 181.239 0.05 . 1 . . . . 130 ALA C . 16401 1 608 . 1 1 138 138 ALA CA C 13 55.241 0.05 . 1 . . . . 130 ALA CA . 16401 1 609 . 1 1 138 138 ALA CB C 13 18.816 0.05 . 1 . . . . 130 ALA CB . 16401 1 610 . 1 1 138 138 ALA N N 15 124.914 0.05 . 1 . . . . 130 ALA N . 16401 1 611 . 1 1 139 139 LEU H H 1 9.306 0.02 . 1 . . . . 131 LEU H . 16401 1 612 . 1 1 139 139 LEU C C 13 179.612 0.05 . 1 . . . . 131 LEU C . 16401 1 613 . 1 1 139 139 LEU CA C 13 58.734 0.05 . 1 . . . . 131 LEU CA . 16401 1 614 . 1 1 139 139 LEU CB C 13 40.579 0.05 . 1 . . . . 131 LEU CB . 16401 1 615 . 1 1 139 139 LEU N N 15 121.878 0.05 . 1 . . . . 131 LEU N . 16401 1 616 . 1 1 140 140 SER H H 1 8.367 0.02 . 1 . . . . 132 SER HA . 16401 1 617 . 1 1 140 140 SER C C 13 180.509 0.05 . 1 . . . . 132 SER C . 16401 1 618 . 1 1 140 140 SER CA C 13 61.405 0.05 . 1 . . . . 132 SER CA . 16401 1 619 . 1 1 140 140 SER CB C 13 63.13 0.05 . 1 . . . . 132 SER CB . 16401 1 620 . 1 1 140 140 SER N N 15 115.026 0.05 . 1 . . . . 132 SER N . 16401 1 621 . 1 1 141 141 SER H H 1 8.785 0.02 . 1 . . . . 133 SER H . 16401 1 622 . 1 1 141 141 SER C C 13 175.653 0.05 . 1 . . . . 133 SER C . 16401 1 623 . 1 1 141 141 SER CA C 13 62.363 0.05 . 1 . . . . 133 SER CA . 16401 1 624 . 1 1 141 141 SER CB C 13 63.261 0.05 . 1 . . . . 133 SER CB . 16401 1 625 . 1 1 141 141 SER N N 15 118.97 0.05 . 1 . . . . 133 SER N . 16401 1 626 . 1 1 142 142 ALA H H 1 8.263 0.02 . 1 . . . . 134 ALA H . 16401 1 627 . 1 1 142 142 ALA C C 13 177.334 0.05 . 1 . . . . 134 ALA C . 16401 1 628 . 1 1 142 142 ALA CA C 13 52.97 0.05 . 1 . . . . 134 ALA CA . 16401 1 629 . 1 1 142 142 ALA CB C 13 19.522 0.05 . 1 . . . . 134 ALA CB . 16401 1 630 . 1 1 142 142 ALA N N 15 122.443 0.05 . 1 . . . . 134 ALA N . 16401 1 631 . 1 1 143 143 GLY H H 1 8.243 0.02 . 1 . . . . 135 GLY H . 16401 1 632 . 1 1 143 143 GLY C C 13 175.034 0.05 . 1 . . . . 135 GLY C . 16401 1 633 . 1 1 143 143 GLY CA C 13 45.712 0.05 . 1 . . . . 135 GLY CA . 16401 1 634 . 1 1 143 143 GLY N N 15 105.714 0.05 . 1 . . . . 135 GLY N . 16401 1 635 . 1 1 144 144 MET H H 1 8.811 0.02 . 1 . . . . 136 MET H . 16401 1 636 . 1 1 144 144 MET C C 13 176.063 0.05 . 1 . . . . 136 MET C . 16401 1 637 . 1 1 144 144 MET CA C 13 57.611 0.05 . 1 . . . . 136 MET CA . 16401 1 638 . 1 1 144 144 MET CB C 13 35.82 0.05 . 1 . . . . 136 MET CB . 16401 1 639 . 1 1 144 144 MET N N 15 124.607 0.05 . 1 . . . . 136 MET N . 16401 1 640 . 1 1 145 145 LYS H H 1 9.009 0.02 . 1 . . . . 137 LYS H . 16401 1 641 . 1 1 145 145 LYS C C 13 180.27 0.05 . 1 . . . . 137 LYS C . 16401 1 642 . 1 1 145 145 LYS CA C 13 58.487 0.05 . 1 . . . . 137 LYS CA . 16401 1 643 . 1 1 145 145 LYS CB C 13 33.177 0.05 . 1 . . . . 137 LYS CB . 16401 1 644 . 1 1 145 145 LYS N N 15 133.734 0.05 . 1 . . . . 137 LYS N . 16401 1 stop_ save_