data_16278 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16278 _Entry.Title ; NMR structure of the H103G mutant SO2144 H-NOX domain from Shewanella oneidensis in the Fe(II)CO ligation state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-05-06 _Entry.Accession_date 2009-05-06 _Entry.Last_release_date 2010-05-06 _Entry.Original_release_date 2010-05-06 _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 'NMR, 20 STRUCTURES' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 William Erbil W. K. . 16278 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16278 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID H-NOX . 16278 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16278 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 502 16278 '15N chemical shifts' 167 16278 '1H chemical shifts' 1149 16278 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 . . 2010-05-06 2009-05-06 original author . 16278 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16276 'SO2144 H-NOX domain in the Fe(II)CO ligation state' 16278 PDB 2kii . 16278 PDB 2KIL 'BMRB Entry Tracking System' 16278 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 16278 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19918063 _Citation.Full_citation . _Citation.Title 'A structural basis for H-NOX signaling in Shewanella oneidensis by trapping a histidine kinase inhibitory conformation.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 106 _Citation.Journal_issue 47 _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 19753 _Citation.Page_last 19760 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'W. Kaya' Erbil . . . 16278 1 2 Mark Price . S. . 16278 1 3 David Wemmer . E. . 16278 1 4 Michael Marletta . A. . 16278 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16278 _Assembly.ID 1 _Assembly.Name SO2144 _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SO2144 1 $SO2144 A . yes native no no . . . 16278 1 2 CMO 2 $CMO B . no native no no . . . 16278 1 3 HEM 3 $HEM C . yes native no no . . . 16278 1 4 IMD 4 $IMD D . no native no no . . . 16278 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SO2144 _Entity.Sf_category entity _Entity.Sf_framecode SO2144 _Entity.Entry_ID 16278 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SO2144 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKGIIFNVLEDMVVAQCGMS VWNELLEKHAPKDRVYVSAK SYAESELFSIVQDVAQRLNM PIQDVVKAFGQFLFNGLASR HTDVVDKFDDFTSLVMGIHD VIGLEVNKLYHEPSLPHING QLLPNNQIALRYSSPRRLCF CAEGLLFGAAQHFQQKIQIS HDTCMHTGADHCMLIIELQN D ; _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 181 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation H103G _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 20453.637 _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 BMRB 16276 . SO2144 . . . . . 100.00 181 99.45 99.45 9.46e-130 . . . . 16278 1 2 no PDB 2KII . "Nmr Structure Of The So2144 H-Nox Domain From Shewanella Oneidensis In The Fe(Ii)co Ligation State" . . . . . 100.00 181 99.45 99.45 9.46e-130 . . . . 16278 1 3 no PDB 2KIL . "Nmr Structure Of The H103g Mutant So2144 H-Nox Domain From Shewanella Oneidensis In The Fe(Ii)co Ligation State" . . . . . 100.00 181 100.00 100.00 5.51e-131 . . . . 16278 1 4 no PDB 4U99 . "Crystal Structure Of An H-nox Protein From S. Oneidensis In The Fe(ii) Ligation State, Q154a/q155a/k156a Mutant" . . . . . 100.00 187 97.79 97.79 3.05e-127 . . . . 16278 1 5 no PDB 4U9B . "Crystal Structure Of An H-nox Protein From S. Oneidensis In The Fe(ii)no Ligation State" . . . . . 100.00 187 99.45 99.45 1.08e-129 . . . . 16278 1 6 no PDB 4U9G . "Crystal Structure Of An H-nox Protein From S. Oneidensis In The Fe(ii)co Ligation State, Q154a/q155a/k156a Mutant" . . . . . 100.00 187 97.79 97.79 3.05e-127 . . . . 16278 1 7 no PDB 4U9J . "Crystal Structure Of An H-nox Protein From S. Oneidensis In The Mn(ii) Ligation State, Q154a/q155a/k156a Mutant" . . . . . 100.00 187 97.79 97.79 3.05e-127 . . . . 16278 1 8 no PDB 4U9K . "Crystal Structure Of An H-nox Protein From S. Oneidensis In The Mn(ii)no Ligation State, Q154a/q155a/k156a Mutant" . . . . . 100.00 187 97.79 97.79 3.05e-127 . . . . 16278 1 9 no GB AAN55189 . "NO-binding heme-dependent sensor protein [Shewanella oneidensis MR-1]" . . . . . 100.00 181 99.45 99.45 9.46e-130 . . . . 16278 1 10 no REF NP_717745 . "NO-binding heme-dependent sensor protein [Shewanella oneidensis MR-1]" . . . . . 100.00 181 99.45 99.45 9.46e-130 . . . . 16278 1 11 no REF WP_011072197 . "hypothetical protein [Shewanella oneidensis]" . . . . . 100.00 181 99.45 99.45 9.46e-130 . . . . 16278 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 . 16278 1 2 . LYS . 16278 1 3 . GLY . 16278 1 4 . ILE . 16278 1 5 . ILE . 16278 1 6 . PHE . 16278 1 7 . ASN . 16278 1 8 . VAL . 16278 1 9 . LEU . 16278 1 10 . GLU . 16278 1 11 . ASP . 16278 1 12 . MET . 16278 1 13 . VAL . 16278 1 14 . VAL . 16278 1 15 . ALA . 16278 1 16 . GLN . 16278 1 17 . CYS . 16278 1 18 . GLY . 16278 1 19 . MET . 16278 1 20 . SER . 16278 1 21 . VAL . 16278 1 22 . TRP . 16278 1 23 . ASN . 16278 1 24 . GLU . 16278 1 25 . LEU . 16278 1 26 . LEU . 16278 1 27 . GLU . 16278 1 28 . LYS . 16278 1 29 . HIS . 16278 1 30 . ALA . 16278 1 31 . PRO . 16278 1 32 . LYS . 16278 1 33 . ASP . 16278 1 34 . ARG . 16278 1 35 . VAL . 16278 1 36 . TYR . 16278 1 37 . VAL . 16278 1 38 . SER . 16278 1 39 . ALA . 16278 1 40 . LYS . 16278 1 41 . SER . 16278 1 42 . TYR . 16278 1 43 . ALA . 16278 1 44 . GLU . 16278 1 45 . SER . 16278 1 46 . GLU . 16278 1 47 . LEU . 16278 1 48 . PHE . 16278 1 49 . SER . 16278 1 50 . ILE . 16278 1 51 . VAL . 16278 1 52 . GLN . 16278 1 53 . ASP . 16278 1 54 . VAL . 16278 1 55 . ALA . 16278 1 56 . GLN . 16278 1 57 . ARG . 16278 1 58 . LEU . 16278 1 59 . ASN . 16278 1 60 . MET . 16278 1 61 . PRO . 16278 1 62 . ILE . 16278 1 63 . GLN . 16278 1 64 . ASP . 16278 1 65 . VAL . 16278 1 66 . VAL . 16278 1 67 . LYS . 16278 1 68 . ALA . 16278 1 69 . PHE . 16278 1 70 . GLY . 16278 1 71 . GLN . 16278 1 72 . PHE . 16278 1 73 . LEU . 16278 1 74 . PHE . 16278 1 75 . ASN . 16278 1 76 . GLY . 16278 1 77 . LEU . 16278 1 78 . ALA . 16278 1 79 . SER . 16278 1 80 . ARG . 16278 1 81 . HIS . 16278 1 82 . THR . 16278 1 83 . ASP . 16278 1 84 . VAL . 16278 1 85 . VAL . 16278 1 86 . ASP . 16278 1 87 . LYS . 16278 1 88 . PHE . 16278 1 89 . ASP . 16278 1 90 . ASP . 16278 1 91 . PHE . 16278 1 92 . THR . 16278 1 93 . SER . 16278 1 94 . LEU . 16278 1 95 . VAL . 16278 1 96 . MET . 16278 1 97 . GLY . 16278 1 98 . ILE . 16278 1 99 . HIS . 16278 1 100 . ASP . 16278 1 101 . VAL . 16278 1 102 . ILE . 16278 1 103 . GLY . 16278 1 104 . LEU . 16278 1 105 . GLU . 16278 1 106 . VAL . 16278 1 107 . ASN . 16278 1 108 . LYS . 16278 1 109 . LEU . 16278 1 110 . TYR . 16278 1 111 . HIS . 16278 1 112 . GLU . 16278 1 113 . PRO . 16278 1 114 . SER . 16278 1 115 . LEU . 16278 1 116 . PRO . 16278 1 117 . HIS . 16278 1 118 . ILE . 16278 1 119 . ASN . 16278 1 120 . GLY . 16278 1 121 . GLN . 16278 1 122 . LEU . 16278 1 123 . LEU . 16278 1 124 . PRO . 16278 1 125 . ASN . 16278 1 126 . ASN . 16278 1 127 . GLN . 16278 1 128 . ILE . 16278 1 129 . ALA . 16278 1 130 . LEU . 16278 1 131 . ARG . 16278 1 132 . TYR . 16278 1 133 . SER . 16278 1 134 . SER . 16278 1 135 . PRO . 16278 1 136 . ARG . 16278 1 137 . ARG . 16278 1 138 . LEU . 16278 1 139 . CYS . 16278 1 140 . PHE . 16278 1 141 . CYS . 16278 1 142 . ALA . 16278 1 143 . GLU . 16278 1 144 . GLY . 16278 1 145 . LEU . 16278 1 146 . LEU . 16278 1 147 . PHE . 16278 1 148 . GLY . 16278 1 149 . ALA . 16278 1 150 . ALA . 16278 1 151 . GLN . 16278 1 152 . HIS . 16278 1 153 . PHE . 16278 1 154 . GLN . 16278 1 155 . GLN . 16278 1 156 . LYS . 16278 1 157 . ILE . 16278 1 158 . GLN . 16278 1 159 . ILE . 16278 1 160 . SER . 16278 1 161 . HIS . 16278 1 162 . ASP . 16278 1 163 . THR . 16278 1 164 . CYS . 16278 1 165 . MET . 16278 1 166 . HIS . 16278 1 167 . THR . 16278 1 168 . GLY . 16278 1 169 . ALA . 16278 1 170 . ASP . 16278 1 171 . HIS . 16278 1 172 . CYS . 16278 1 173 . MET . 16278 1 174 . LEU . 16278 1 175 . ILE . 16278 1 176 . ILE . 16278 1 177 . GLU . 16278 1 178 . LEU . 16278 1 179 . GLN . 16278 1 180 . ASN . 16278 1 181 . ASP . 16278 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 16278 1 . LYS 2 2 16278 1 . GLY 3 3 16278 1 . ILE 4 4 16278 1 . ILE 5 5 16278 1 . PHE 6 6 16278 1 . ASN 7 7 16278 1 . VAL 8 8 16278 1 . LEU 9 9 16278 1 . GLU 10 10 16278 1 . ASP 11 11 16278 1 . MET 12 12 16278 1 . VAL 13 13 16278 1 . VAL 14 14 16278 1 . ALA 15 15 16278 1 . GLN 16 16 16278 1 . CYS 17 17 16278 1 . GLY 18 18 16278 1 . MET 19 19 16278 1 . SER 20 20 16278 1 . VAL 21 21 16278 1 . TRP 22 22 16278 1 . ASN 23 23 16278 1 . GLU 24 24 16278 1 . LEU 25 25 16278 1 . LEU 26 26 16278 1 . GLU 27 27 16278 1 . LYS 28 28 16278 1 . HIS 29 29 16278 1 . ALA 30 30 16278 1 . PRO 31 31 16278 1 . LYS 32 32 16278 1 . ASP 33 33 16278 1 . ARG 34 34 16278 1 . VAL 35 35 16278 1 . TYR 36 36 16278 1 . VAL 37 37 16278 1 . SER 38 38 16278 1 . ALA 39 39 16278 1 . LYS 40 40 16278 1 . SER 41 41 16278 1 . TYR 42 42 16278 1 . ALA 43 43 16278 1 . GLU 44 44 16278 1 . SER 45 45 16278 1 . GLU 46 46 16278 1 . LEU 47 47 16278 1 . PHE 48 48 16278 1 . SER 49 49 16278 1 . ILE 50 50 16278 1 . VAL 51 51 16278 1 . GLN 52 52 16278 1 . ASP 53 53 16278 1 . VAL 54 54 16278 1 . ALA 55 55 16278 1 . GLN 56 56 16278 1 . ARG 57 57 16278 1 . LEU 58 58 16278 1 . ASN 59 59 16278 1 . MET 60 60 16278 1 . PRO 61 61 16278 1 . ILE 62 62 16278 1 . GLN 63 63 16278 1 . ASP 64 64 16278 1 . VAL 65 65 16278 1 . VAL 66 66 16278 1 . LYS 67 67 16278 1 . ALA 68 68 16278 1 . PHE 69 69 16278 1 . GLY 70 70 16278 1 . GLN 71 71 16278 1 . PHE 72 72 16278 1 . LEU 73 73 16278 1 . PHE 74 74 16278 1 . ASN 75 75 16278 1 . GLY 76 76 16278 1 . LEU 77 77 16278 1 . ALA 78 78 16278 1 . SER 79 79 16278 1 . ARG 80 80 16278 1 . HIS 81 81 16278 1 . THR 82 82 16278 1 . ASP 83 83 16278 1 . VAL 84 84 16278 1 . VAL 85 85 16278 1 . ASP 86 86 16278 1 . LYS 87 87 16278 1 . PHE 88 88 16278 1 . ASP 89 89 16278 1 . ASP 90 90 16278 1 . PHE 91 91 16278 1 . THR 92 92 16278 1 . SER 93 93 16278 1 . LEU 94 94 16278 1 . VAL 95 95 16278 1 . MET 96 96 16278 1 . GLY 97 97 16278 1 . ILE 98 98 16278 1 . HIS 99 99 16278 1 . ASP 100 100 16278 1 . VAL 101 101 16278 1 . ILE 102 102 16278 1 . GLY 103 103 16278 1 . LEU 104 104 16278 1 . GLU 105 105 16278 1 . VAL 106 106 16278 1 . ASN 107 107 16278 1 . LYS 108 108 16278 1 . LEU 109 109 16278 1 . TYR 110 110 16278 1 . HIS 111 111 16278 1 . GLU 112 112 16278 1 . PRO 113 113 16278 1 . SER 114 114 16278 1 . LEU 115 115 16278 1 . PRO 116 116 16278 1 . HIS 117 117 16278 1 . ILE 118 118 16278 1 . ASN 119 119 16278 1 . GLY 120 120 16278 1 . GLN 121 121 16278 1 . LEU 122 122 16278 1 . LEU 123 123 16278 1 . PRO 124 124 16278 1 . ASN 125 125 16278 1 . ASN 126 126 16278 1 . GLN 127 127 16278 1 . ILE 128 128 16278 1 . ALA 129 129 16278 1 . LEU 130 130 16278 1 . ARG 131 131 16278 1 . TYR 132 132 16278 1 . SER 133 133 16278 1 . SER 134 134 16278 1 . PRO 135 135 16278 1 . ARG 136 136 16278 1 . ARG 137 137 16278 1 . LEU 138 138 16278 1 . CYS 139 139 16278 1 . PHE 140 140 16278 1 . CYS 141 141 16278 1 . ALA 142 142 16278 1 . GLU 143 143 16278 1 . GLY 144 144 16278 1 . LEU 145 145 16278 1 . LEU 146 146 16278 1 . PHE 147 147 16278 1 . GLY 148 148 16278 1 . ALA 149 149 16278 1 . ALA 150 150 16278 1 . GLN 151 151 16278 1 . HIS 152 152 16278 1 . PHE 153 153 16278 1 . GLN 154 154 16278 1 . GLN 155 155 16278 1 . LYS 156 156 16278 1 . ILE 157 157 16278 1 . GLN 158 158 16278 1 . ILE 159 159 16278 1 . SER 160 160 16278 1 . HIS 161 161 16278 1 . ASP 162 162 16278 1 . THR 163 163 16278 1 . CYS 164 164 16278 1 . MET 165 165 16278 1 . HIS 166 166 16278 1 . THR 167 167 16278 1 . GLY 168 168 16278 1 . ALA 169 169 16278 1 . ASP 170 170 16278 1 . HIS 171 171 16278 1 . CYS 172 172 16278 1 . MET 173 173 16278 1 . LEU 174 174 16278 1 . ILE 175 175 16278 1 . ILE 176 176 16278 1 . GLU 177 177 16278 1 . LEU 178 178 16278 1 . GLN 179 179 16278 1 . ASN 180 180 16278 1 . ASP 181 181 16278 1 stop_ save_ save_CMO _Entity.Sf_category entity _Entity.Sf_framecode CMO _Entity.Entry_ID 16278 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CMO _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 CMO _Entity.Nonpolymer_comp_label $chem_comp_CMO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 . CMO . 16278 2 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 16278 _Entity.ID 3 _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 . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 . 16278 3 stop_ save_ save_IMD _Entity.Sf_category entity _Entity.Sf_framecode IMD _Entity.Entry_ID 16278 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name IMD _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 IMD _Entity.Nonpolymer_comp_label $chem_comp_IMD _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _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 . IMD . 16278 4 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 16278 _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 $SO2144 . 211586 organism . 'Shewanella oneidensis' 'Shewanella oneidensis MR-1' . . Bacteria . Shewanella oneidensis . . . . . . . . . . . . . . . . SO2144 . . . . 16278 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 16278 _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 $SO2144 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)PLysS . . . . . . . . . . . . . . . pET20b . . . . . . 16278 1 2 2 $CMO . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16278 1 3 3 $HEM . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)PLysS . . . . . . . . . . . . . . . pET20b . . . . . . 16278 1 4 4 $IMD . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16278 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CMO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CMO _Chem_comp.Entry_ID 16278 _Chem_comp.ID CMO _Chem_comp.Provenance . _Chem_comp.Name 'CARBON MONOXIDE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CMO _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CMO _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C O' _Chem_comp.Formula_weight 28.010 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BZR _Chem_comp.Processing_site PDBe _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 Nov 18 18:40:20 2008 ; _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 [C-]#[O+] SMILES CACTVS 3.341 16278 CMO [C-]#[O+] SMILES 'OpenEye OEToolkits' 1.5.0 16278 CMO [C-]#[O+] SMILES_CANONICAL CACTVS 3.341 16278 CMO [C-]#[O+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16278 CMO InChI=1/CO/c1-2 InChI InChI 1.02b 16278 CMO [O+]#[C-] SMILES ACDLabs 10.04 16278 CMO UGFAIRIUMAVXCW-UHFFFAOYAT InChIKey InChI 1.02b 16278 CMO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'carbon monooxide' 'SYSTEMATIC NAME' ACDLabs 10.04 16278 CMO 'carbon monoxide' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16278 CMO 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 C . C . . C . . N -1 . . . . . . . . . . -0.296 . 8.526 . 17.112 . 0.607 0.000 0.000 . . 16278 CMO O . O . . O . . N 1 . . . . . . . . . . 0.023 . 7.997 . 18.053 . -0.600 0.000 0.000 . . 16278 CMO 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 . TRIP C O . . 1 . 16278 CMO stop_ save_ save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 16278 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _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 Nov 18 19:24:00 2008 ; _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 16278 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 16278 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 16278 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 16278 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 16278 HEM KABFMIBPWCXCRK-OSEZOLLWDJ InChIKey InChI 1.02b 16278 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 C1A . C1A . . C . . N 0 . . . . . . . . . . 15.320 . 30.527 . 6.185 . . . . . . 16278 HEM C1B . C1B . . C . . N 0 . . . . . . . . . . 13.423 . 26.879 . 7.368 . . . . . . 16278 HEM C1C . C1C . . C . . N 0 . . . . . . . . . . 13.834 . 25.344 . 3.365 . . . . . . 16278 HEM C1D . C1D . . C . . N 0 . . . . . . . . . . 15.682 . 29.076 . 2.164 . . . . . . 16278 HEM C2A . C2A . . C . . N 0 . . . . . . . . . . 15.292 . 31.177 . 7.500 . . . . . . 16278 HEM C2B . C2B . . C . . N 0 . . . . . . . . . . 12.776 . 25.680 . 7.928 . . . . . . 16278 HEM C2C . C2C . . C . . N 0 . . . . . . . . . . 14.050 . 24.629 . 2.134 . . . . . . 16278 HEM C2D . C2D . . C . . N 0 . . . . . . . . . . 16.362 . 30.195 . 1.608 . . . . . . 16278 HEM C3A . C3A . . C . . N 0 . . . . . . . . . . 14.744 . 30.264 . 8.355 . . . . . . 16278 HEM C3B . C3B . . C . . N 0 . . . . . . . . . . 12.644 . 24.800 . 6.938 . . . . . . 16278 HEM C3C . C3C . . C . . N 0 . . . . . . . . . . 14.671 . 25.493 . 1.316 . . . . . . 16278 HEM C3D . C3D . . C . . N 0 . . . . . . . . . . 16.570 . 31.069 . 2.646 . . . . . . 16278 HEM C4A . C4A . . C . . N 0 . . . . . . . . . . 14.411 . 29.112 . 7.593 . . . . . . 16278 HEM C4B . C4B . . C . . N 0 . . . . . . . . . . 13.185 . 25.434 . 5.760 . . . . . . 16278 HEM C4C . C4C . . C . . N 0 . . . . . . . . . . 14.805 . 26.752 . 2.018 . . . . . . 16278 HEM C4D . C4D . . C . . N 0 . . . . . . . . . . 15.937 . 30.499 . 3.808 . . . . . . 16278 HEM CAA . CAA . . C . . N 0 . . . . . . . . . . 15.687 . 32.583 . 7.757 . . . . . . 16278 HEM CAB . CAB . . C . . N 0 . . . . . . . . . . 12.101 . 23.393 . 6.989 . . . . . . 16278 HEM CAC . CAC . . C . . N 0 . . . . . . . . . . 15.240 . 25.293 . -0.044 . . . . . . 16278 HEM CAD . CAD . . C . . N 0 . . . . . . . . . . 17.387 . 32.329 . 2.587 . . . . . . 16278 HEM CBA . CBA . . C . . N 0 . . . . . . . . . . 14.458 . 33.524 . 7.976 . . . . . . 16278 HEM CBB . CBB . . C . . N 0 . . . . . . . . . . 12.295 . 22.586 . 8.017 . . . . . . 16278 HEM CBC . CBC . . C . . N 0 . . . . . . . . . . 15.157 . 24.199 . -0.766 . . . . . . 16278 HEM CBD . CBD . . C . . N 0 . . . . . . . . . . 18.889 . 32.017 . 2.859 . . . . . . 16278 HEM CGA . CGA . . C . . N 0 . . . . . . . . . . 13.561 . 33.534 . 6.775 . . . . . . 16278 HEM CGD . CGD . . C . . N 0 . . . . . . . . . . 19.762 . 33.226 . 2.747 . . . . . . 16278 HEM CHA . CHA . . C . . N 0 . . . . . . . . . . 15.904 . 31.066 . 5.050 . . . . . . 16278 HEM CHB . CHB . . C . . N 0 . . . . . . . . . . 13.782 . 28.006 . 8.099 . . . . . . 16278 HEM CHC . CHC . . C . . N 0 . . . . . . . . . . 13.251 . 24.817 . 4.509 . . . . . . 16278 HEM CHD . CHD . . C . . N 0 . . . . . . . . . . 15.381 . 27.908 . 1.499 . . . . . . 16278 HEM CMA . CMA . . C . . N 0 . . . . . . . . . . 14.477 . 30.428 . 9.835 . . . . . . 16278 HEM CMB . CMB . . C . . N 0 . . . . . . . . . . 12.364 . 25.564 . 9.367 . . . . . . 16278 HEM CMC . CMC . . C . . N 0 . . . . . . . . . . 13.686 . 23.193 . 1.908 . . . . . . 16278 HEM CMD . CMD . . C . . N 0 . . . . . . . . . . 16.872 . 30.306 . 0.198 . . . . . . 16278 HEM FE . FE . . FE . . N 0 . . . . . . . . . . 14.515 . 27.975 . 4.750 . . . . . . 16278 HEM H2A . H2A . . H . . N 0 . . . . . . . . . . 13.481 . 33.981 . 4.921 . . . . . . 16278 HEM H2D . H2D . . H . . N 0 . . . . . . . . . . 20.703 . 34.517 . 3.758 . . . . . . 16278 HEM HAA1 . HAA1 . . H . . N 0 . . . . . . . . . . 16.398 . 32.648 . 8.612 . . . . . . 16278 HEM HAA2 . HAA2 . . H . . N 0 . . . . . . . . . . 16.346 . 32.968 . 6.944 . . . . . . 16278 HEM HAB . HAB . . H . . N 0 . . . . . . . . . . 11.504 . 22.907 . 6.198 . . . . . . 16278 HEM HAC . HAC . . H . . N 0 . . . . . . . . . . 15.803 . 26.065 . -0.595 . . . . . . 16278 HEM HAD1 . HAD1 . . H . . N 0 . . . . . . . . . . 17.243 . 32.871 . 1.623 . . . . . . 16278 HEM HAD2 . HAD2 . . H . . N 0 . . . . . . . . . . 16.994 . 33.111 . 3.277 . . . . . . 16278 HEM HBA1 . HBA1 . . H . . N 0 . . . . . . . . . . 13.898 . 33.258 . 8.903 . . . . . . 16278 HEM HBA2 . HBA2 . . H . . N 0 . . . . . . . . . . 14.776 . 34.554 . 8.258 . . . . . . 16278 HEM HBB1 . HBB1 . . H . . N 0 . . . . . . . . . . 12.891 . 23.071 . 8.807 . . . . . . 16278 HEM HBB2 . HBB2 . . H . . N 0 . . . . . . . . . . 11.898 . 21.557 . 8.054 . . . . . . 16278 HEM HBC1 . HBC1 . . H . . N 0 . . . . . . . . . . 14.594 . 23.427 . -0.215 . . . . . . 16278 HEM HBC2 . HBC2 . . H . . N 0 . . . . . . . . . . 15.578 . 24.050 . -1.774 . . . . . . 16278 HEM HBD1 . HBD1 . . H . . N 0 . . . . . . . . . . 19.020 . 31.519 . 3.848 . . . . . . 16278 HEM HBD2 . HBD2 . . H . . N 0 . . . . . . . . . . 19.253 . 31.198 . 2.195 . . . . . . 16278 HEM HHA . HHA . . H . . N 0 . . . . . . . . . . 16.394 . 32.049 . 5.145 . . . . . . 16278 HEM HHB . HHB . . H . . N 0 . . . . . . . . . . 13.546 . 28.024 . 9.176 . . . . . . 16278 HEM HHC . HHC . . H . . N 0 . . . . . . . . . . 12.798 . 23.815 . 4.415 . . . . . . 16278 HEM HHD . HHD . . H . . N 0 . . . . . . . . . . 15.630 . 27.897 . 0.424 . . . . . . 16278 HEM HMA1 . HMA1 . . H . . N 0 . . . . . . . . . . 14.029 . 29.682 . 10.533 . . . . . . 16278 HEM HMA2 . HMA2 . . H . . N 0 . . . . . . . . . . 15.451 . 30.723 . 10.289 . . . . . . 16278 HEM HMA3 . HMA3 . . H . . N 0 . . . . . . . . . . 13.854 . 31.347 . 9.931 . . . . . . 16278 HEM HMB1 . HMB1 . . H . . N 0 . . . . . . . . . . 11.874 . 24.656 . 9.790 . . . . . . 16278 HEM HMB2 . HMB2 . . H . . N 0 . . . . . . . . . . 13.265 . 25.776 . 9.988 . . . . . . 16278 HEM HMB3 . HMB3 . . H . . N 0 . . . . . . . . . . 11.705 . 26.434 . 9.595 . . . . . . 16278 HEM HMC1 . HMC1 . . H . . N 0 . . . . . . . . . . 13.853 . 22.639 . 0.954 . . . . . . 16278 HEM HMC2 . HMC2 . . H . . N 0 . . . . . . . . . . 14.180 . 22.603 . 2.715 . . . . . . 16278 HEM HMC3 . HMC3 . . H . . N 0 . . . . . . . . . . 12.603 . 23.091 . 2.155 . . . . . . 16278 HEM HMD1 . HMD1 . . H . . N 0 . . . . . . . . . . 17.405 . 31.183 . -0.237 . . . . . . 16278 HEM HMD2 . HMD2 . . H . . N 0 . . . . . . . . . . 17.530 . 29.422 . 0.030 . . . . . . 16278 HEM HMD3 . HMD3 . . H . . N 0 . . . . . . . . . . 16.001 . 30.102 . -0.468 . . . . . . 16278 HEM NA . NA . . N . . N 0 . . . . . . . . . . 14.784 . 29.263 . 6.257 . . . . . . 16278 HEM NB . NB . . N . . N 0 . . . . . . . . . . 13.664 . 26.679 . 6.009 . . . . . . 16278 HEM NC . NC . . N . . N 0 . . . . . . . . . . 14.311 . 26.644 . 3.267 . . . . . . 16278 HEM ND . ND . . N . . N 0 . . . . . . . . . . 15.389 . 29.280 . 3.475 . . . . . . 16278 HEM O1A . O1A . . O . . N 0 . . . . . . . . . . 12.400 . 33.104 . 6.842 . . . . . . 16278 HEM O1D . O1D . . O . . N 0 . . . . . . . . . . 20.186 . 33.643 . 1.646 . . . . . . 16278 HEM O2A . O2A . . O . . N 0 . . . . . . . . . . 14.050 . 33.975 . 5.683 . . . . . . 16278 HEM O2D . O2D . . O . . N 0 . . . . . . . . . . 20.149 . 33.749 . 3.830 . . . . . . 16278 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 . . 1 . 16278 HEM 2 . SING FE NB . . 2 . 16278 HEM 3 . SING FE NC . . 3 . 16278 HEM 4 . SING FE ND . . 4 . 16278 HEM 5 . DOUB CHA C1A . . 5 . 16278 HEM 6 . SING CHA C4D . . 6 . 16278 HEM 7 . SING CHA HHA . . 7 . 16278 HEM 8 . DOUB CHB C4A . . 8 . 16278 HEM 9 . SING CHB C1B . . 9 . 16278 HEM 10 . SING CHB HHB . . 10 . 16278 HEM 11 . DOUB CHC C4B . . 11 . 16278 HEM 12 . SING CHC C1C . . 12 . 16278 HEM 13 . SING CHC HHC . . 13 . 16278 HEM 14 . SING CHD C4C . . 14 . 16278 HEM 15 . DOUB CHD C1D . . 15 . 16278 HEM 16 . SING CHD HHD . . 16 . 16278 HEM 17 . SING NA C1A . . 17 . 16278 HEM 18 . SING NA C4A . . 18 . 16278 HEM 19 . SING C1A C2A . . 19 . 16278 HEM 20 . DOUB C2A C3A . . 20 . 16278 HEM 21 . SING C2A CAA . . 21 . 16278 HEM 22 . SING C3A C4A . . 22 . 16278 HEM 23 . SING C3A CMA . . 23 . 16278 HEM 24 . SING CMA HMA1 . . 24 . 16278 HEM 25 . SING CMA HMA2 . . 25 . 16278 HEM 26 . SING CMA HMA3 . . 26 . 16278 HEM 27 . SING CAA CBA . . 27 . 16278 HEM 28 . SING CAA HAA1 . . 28 . 16278 HEM 29 . SING CAA HAA2 . . 29 . 16278 HEM 30 . SING CBA CGA . . 30 . 16278 HEM 31 . SING CBA HBA1 . . 31 . 16278 HEM 32 . SING CBA HBA2 . . 32 . 16278 HEM 33 . DOUB CGA O1A . . 33 . 16278 HEM 34 . SING CGA O2A . . 34 . 16278 HEM 35 . SING O2A H2A . . 35 . 16278 HEM 36 . DOUB NB C1B . . 36 . 16278 HEM 37 . SING NB C4B . . 37 . 16278 HEM 38 . SING C1B C2B . . 38 . 16278 HEM 39 . DOUB C2B C3B . . 39 . 16278 HEM 40 . SING C2B CMB . . 40 . 16278 HEM 41 . SING C3B C4B . . 41 . 16278 HEM 42 . SING C3B CAB . . 42 . 16278 HEM 43 . SING CMB HMB1 . . 43 . 16278 HEM 44 . SING CMB HMB2 . . 44 . 16278 HEM 45 . SING CMB HMB3 . . 45 . 16278 HEM 46 . DOUB CAB CBB . . 46 . 16278 HEM 47 . SING CAB HAB . . 47 . 16278 HEM 48 . SING CBB HBB1 . . 48 . 16278 HEM 49 . SING CBB HBB2 . . 49 . 16278 HEM 50 . SING NC C1C . . 50 . 16278 HEM 51 . SING NC C4C . . 51 . 16278 HEM 52 . DOUB C1C C2C . . 52 . 16278 HEM 53 . SING C2C C3C . . 53 . 16278 HEM 54 . SING C2C CMC . . 54 . 16278 HEM 55 . DOUB C3C C4C . . 55 . 16278 HEM 56 . SING C3C CAC . . 56 . 16278 HEM 57 . SING CMC HMC1 . . 57 . 16278 HEM 58 . SING CMC HMC2 . . 58 . 16278 HEM 59 . SING CMC HMC3 . . 59 . 16278 HEM 60 . DOUB CAC CBC . . 60 . 16278 HEM 61 . SING CAC HAC . . 61 . 16278 HEM 62 . SING CBC HBC1 . . 62 . 16278 HEM 63 . SING CBC HBC2 . . 63 . 16278 HEM 64 . SING ND C1D . . 64 . 16278 HEM 65 . DOUB ND C4D . . 65 . 16278 HEM 66 . SING C1D C2D . . 66 . 16278 HEM 67 . DOUB C2D C3D . . 67 . 16278 HEM 68 . SING C2D CMD . . 68 . 16278 HEM 69 . SING C3D C4D . . 69 . 16278 HEM 70 . SING C3D CAD . . 70 . 16278 HEM 71 . SING CMD HMD1 . . 71 . 16278 HEM 72 . SING CMD HMD2 . . 72 . 16278 HEM 73 . SING CMD HMD3 . . 73 . 16278 HEM 74 . SING CAD CBD . . 74 . 16278 HEM 75 . SING CAD HAD1 . . 75 . 16278 HEM 76 . SING CAD HAD2 . . 76 . 16278 HEM 77 . SING CBD CGD . . 77 . 16278 HEM 78 . SING CBD HBD1 . . 78 . 16278 HEM 79 . SING CBD HBD2 . . 79 . 16278 HEM 80 . DOUB CGD O1D . . 80 . 16278 HEM 81 . SING CGD O2D . . 81 . 16278 HEM 82 . SING O2D H2D . . 82 . 16278 HEM stop_ save_ save_chem_comp_IMD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IMD _Chem_comp.Entry_ID 16278 _Chem_comp.ID IMD _Chem_comp.Provenance . _Chem_comp.Name IMIDAZOLE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code IMD _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code IMD _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C3 H5 N2' _Chem_comp.Formula_weight 69.085 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1MUN _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 Nov 18 19:32:56 2008 ; _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 c1c[nH+]cn1 SMILES ACDLabs 10.04 16278 IMD c1c[nH+]c[nH]1 SMILES 'OpenEye OEToolkits' 1.5.0 16278 IMD c1c[nH+]c[nH]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16278 IMD InChI=1/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1/fC3H5N2/h4-5H/q+1 InChI InChI 1.02b 16278 IMD [nH]1cc[nH+]c1 SMILES CACTVS 3.341 16278 IMD [nH]1cc[nH+]c1 SMILES_CANONICAL CACTVS 3.341 16278 IMD RAXXELZNTBOGNW-APSIDXPICG InChIKey InChI 1.02b 16278 IMD stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1H-imidazol-3-ium 'SYSTEMATIC NAME' ACDLabs 10.04 16278 IMD 3H-imidazol-1-ium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16278 IMD 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 C2 . C2 . . C . . N 0 . . . . . . . . . . -14.402 . -12.521 . -0.720 . 0.000 -1.111 0.003 . . 16278 IMD C4 . C4 . . C . . N 0 . . . . . . . . . . -14.662 . -12.804 . 1.475 . -0.674 0.947 0.001 . . 16278 IMD C5 . C5 . . C . . N 0 . . . . . . . . . . -13.709 . -13.664 . 1.031 . 0.674 0.947 0.001 . . 16278 IMD H2 . H2 . . H . . N 0 . . . . . . . . . . -14.508 . -12.116 . -1.740 . 0.000 -2.191 0.002 . . 16278 IMD H4 . H4 . . H . . N 0 . . . . . . . . . . -15.018 . -12.672 . 2.510 . -1.314 1.817 0.002 . . 16278 IMD H5 . H5 . . H . . N 0 . . . . . . . . . . -13.154 . -14.375 . 1.666 . 1.314 1.817 0.002 . . 16278 IMD HN1 . HN1 . . H . . N 0 . . . . . . . . . . -12.943 . -13.983 . -0.976 . 1.996 -0.649 -0.002 . . 16278 IMD HN3 . HN3 . . H . . N 0 . . . . . . . . . . -15.823 . -11.438 . 0.364 . -1.996 -0.649 -0.002 . . 16278 IMD N1 . N1 . . N . . N 0 . . . . . . . . . . -13.567 . -13.484 . -0.342 . 1.076 -0.341 -0.002 . . 16278 IMD N3 . N3 . . N . . N 1 . . . . . . . . . . -15.083 . -12.140 . 0.372 . -1.076 -0.341 -0.002 . . 16278 IMD stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 . . 1 . 16278 IMD 2 . SING N1 C5 . . 2 . 16278 IMD 3 . SING N1 HN1 . . 3 . 16278 IMD 4 . DOUB C2 N3 . . 4 . 16278 IMD 5 . SING C2 H2 . . 5 . 16278 IMD 6 . SING N3 C4 . . 6 . 16278 IMD 7 . SING N3 HN3 . . 7 . 16278 IMD 8 . DOUB C4 C5 . . 8 . 16278 IMD 9 . SING C4 H4 . . 9 . 16278 IMD 10 . SING C5 H5 . . 10 . 16278 IMD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16278 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50mM K3PO4, 5 mM DTT, 10 mM imidazole, 5% glycerol, pH 7.4, 90% H2O, 10% D2O' _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 H-NOX '[U-99% 13C; U-99% 15N]' . . 1 $SO2144 . . . 0.4 0.8 mM . . . . 16278 1 2 K3PO4 'natural abundance' . . . . . . 50 . . mM . . . . 16278 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16278 1 4 glycerol 'natural abundance' . . . . . . 5 . . % . . . . 16278 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16278 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16278 1 7 imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 16278 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16278 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50mM K3PO4, 5 mM DTT, 10 mM imidazole, 5% glycerol, pH 7.4, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 H-NOX '[U-99% 13C; U-99% 15N]' . . 1 $SO2144 . . . 0.4 0.8 mM . . . . 16278 2 2 K3PO4 'natural abundance' . . . . . . 50 . . mM . . . . 16278 2 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16278 2 4 glycerol 'natural abundance' . . . . . . 5 . . % . . . . 16278 2 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16278 2 6 imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 16278 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16278 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50mM K3PO4, 5 mM DTT, 10 mM imidazole, 5% glycerol, pH 7.4, 90% H2O, 10% D2O' _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 H-NOX '[U-99% 13C; U-99% 15N]' . . 1 $SO2144 . . . 0.4 0.8 mM . . . . 16278 3 2 K3PO4 'natural abundance' . . . . . . 50 . . mM . . . . 16278 3 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16278 3 4 glycerol 'natural abundance' . . . . . . 5 . . % . . . . 16278 3 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16278 3 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16278 3 7 imidazole 'natural abundance' . . . . . . 10 . . mM . . . . 16278 3 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 16278 _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' 50 . mM 16278 1 pH 7.4 . pH 16278 1 pressure 1 . atm 16278 1 temperature 298 . K 16278 1 stop_ save_ ############################ # Computer software used # ############################ save_XPLOR-NIH _Software.Sf_category software _Software.Sf_framecode XPLOR-NIH _Software.Entry_ID 16278 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16278 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16278 1 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 16278 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16278 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 16278 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 16278 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16278 _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 Bruker DRX . 900 . . . 16278 1 2 spectrometer_2 Bruker DRX . 800 . . . 16278 1 3 spectrometer_3 Bruker DRX . 600 . . . 16278 1 4 spectrometer_4 Bruker DRX . 500 . . . 16278 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 16278 _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 . . . . . . . . . . . . . . . . . . . . . 16278 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16278 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16278 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16278 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16278 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16278 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16278 1 8 '3D HCCH-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16278 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16278 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16278 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16278 1 12 '3D 1H-15N TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16278 1 13 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16278 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 16278 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . 1 $citations . . 1 $citations 16278 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $citations . . 1 $citations 16278 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $citations . . 1 $citations 16278 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 16278 _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' . . . 16278 1 2 '3D HNCA' . . . 16278 1 3 '3D HNCO' . . . 16278 1 4 '3D CBCA(CO)NH' . . . 16278 1 5 '3D HBHA(CO)NH' . . . 16278 1 6 '3D C(CO)NH' . . . 16278 1 7 '3D HCCH-TOCSY' . . . 16278 1 8 '3D HCCH-COSY' . . . 16278 1 9 '3D 1H-13C NOESY' . . . 16278 1 10 '3D 1H-13C NOESY' . . . 16278 1 11 '3D 1H-15N NOESY' . . . 16278 1 12 '3D 1H-15N TOCSY' . . . 16278 1 13 '2D 1H-13C HSQC' . . . 16278 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 GLY H H 1 9.704 0.03 . 1 . . . . 3 G H . 16278 1 2 . 1 1 3 3 GLY HA2 H 1 3.987 0.03 . 2 . . . . 3 G HA2 . 16278 1 3 . 1 1 3 3 GLY HA3 H 1 4.771 0.03 . 2 . . . . 3 G HA3 . 16278 1 4 . 1 1 3 3 GLY CA C 13 48.239 0.3 . 1 . . . . 3 G CA . 16278 1 5 . 1 1 3 3 GLY N N 15 109.184 0.3 . 1 . . . . 3 G N . 16278 1 6 . 1 1 4 4 ILE H H 1 8.611 0.03 . 1 . . . . 4 I H . 16278 1 7 . 1 1 4 4 ILE HA H 1 4.404 0.03 . 1 . . . . 4 I HA . 16278 1 8 . 1 1 4 4 ILE HB H 1 2.17 0.03 . 1 . . . . 4 I HB . 16278 1 9 . 1 1 4 4 ILE HD11 H 1 0.934 0.03 . 1 . . . . 4 I HD1 . 16278 1 10 . 1 1 4 4 ILE HD12 H 1 0.934 0.03 . 1 . . . . 4 I HD1 . 16278 1 11 . 1 1 4 4 ILE HD13 H 1 0.934 0.03 . 1 . . . . 4 I HD1 . 16278 1 12 . 1 1 4 4 ILE HG12 H 1 1.124 0.03 . 2 . . . . 4 I HG12 . 16278 1 13 . 1 1 4 4 ILE HG13 H 1 1.334 0.03 . 2 . . . . 4 I HG13 . 16278 1 14 . 1 1 4 4 ILE HG21 H 1 0.78 0.03 . 1 . . . . 4 I HG2 . 16278 1 15 . 1 1 4 4 ILE HG22 H 1 0.78 0.03 . 1 . . . . 4 I HG2 . 16278 1 16 . 1 1 4 4 ILE HG23 H 1 0.78 0.03 . 1 . . . . 4 I HG2 . 16278 1 17 . 1 1 4 4 ILE CA C 13 60.707 0.3 . 1 . . . . 4 I CA . 16278 1 18 . 1 1 4 4 ILE CB C 13 37.557 0.3 . 1 . . . . 4 I CB . 16278 1 19 . 1 1 4 4 ILE CD1 C 13 14.637 0.3 . 1 . . . . 4 I CD1 . 16278 1 20 . 1 1 4 4 ILE CG1 C 13 29.077 0.3 . 1 . . . . 4 I CG1 . 16278 1 21 . 1 1 4 4 ILE CG2 C 13 17.117 0.3 . 1 . . . . 4 I CG2 . 16278 1 22 . 1 1 4 4 ILE N N 15 120.105 0.3 . 1 . . . . 4 I N . 16278 1 23 . 1 1 5 5 ILE H H 1 7.478 0.03 . 1 . . . . 5 I H . 16278 1 24 . 1 1 5 5 ILE HA H 1 3.17 0.03 . 1 . . . . 5 I HA . 16278 1 25 . 1 1 5 5 ILE HB H 1 1.994 0.03 . 1 . . . . 5 I HB . 16278 1 26 . 1 1 5 5 ILE HD11 H 1 -0.32 0.03 . 1 . . . . 5 I HD1 . 16278 1 27 . 1 1 5 5 ILE HD12 H 1 -0.32 0.03 . 1 . . . . 5 I HD1 . 16278 1 28 . 1 1 5 5 ILE HD13 H 1 -0.32 0.03 . 1 . . . . 5 I HD1 . 16278 1 29 . 1 1 5 5 ILE HG12 H 1 1.611 0.03 . 2 . . . . 5 I HG1 . 16278 1 30 . 1 1 5 5 ILE HG13 H 1 1.611 0.03 . 2 . . . . 5 I HG1 . 16278 1 31 . 1 1 5 5 ILE HG21 H 1 0.56 0.03 . 1 . . . . 5 I HG2 . 16278 1 32 . 1 1 5 5 ILE HG22 H 1 0.56 0.03 . 1 . . . . 5 I HG2 . 16278 1 33 . 1 1 5 5 ILE HG23 H 1 0.56 0.03 . 1 . . . . 5 I HG2 . 16278 1 34 . 1 1 5 5 ILE CA C 13 61.927 0.3 . 1 . . . . 5 I CA . 16278 1 35 . 1 1 5 5 ILE CB C 13 34.976 0.3 . 1 . . . . 5 I CB . 16278 1 36 . 1 1 5 5 ILE CD1 C 13 6.982 0.3 . 1 . . . . 5 I CD1 . 16278 1 37 . 1 1 5 5 ILE CG1 C 13 27.237 0.3 . 1 . . . . 5 I CG1 . 16278 1 38 . 1 1 5 5 ILE CG2 C 13 17.157 0.3 . 1 . . . . 5 I CG2 . 16278 1 39 . 1 1 5 5 ILE N N 15 120.468 0.3 . 1 . . . . 5 I N . 16278 1 40 . 1 1 6 6 PHE H H 1 6.884 0.03 . 1 . . . . 6 F H . 16278 1 41 . 1 1 6 6 PHE HA H 1 3.604 0.03 . 1 . . . . 6 F HA . 16278 1 42 . 1 1 6 6 PHE HB2 H 1 2.667 0.03 . 2 . . . . 6 F HB2 . 16278 1 43 . 1 1 6 6 PHE HB3 H 1 1.96 0.03 . 2 . . . . 6 F HB3 . 16278 1 44 . 1 1 6 6 PHE HD1 H 1 6.649 0.03 . 3 . . . . 6 F HD . 16278 1 45 . 1 1 6 6 PHE HD2 H 1 6.649 0.03 . 3 . . . . 6 F HD . 16278 1 46 . 1 1 6 6 PHE CA C 13 60.767 0.3 . 1 . . . . 6 F CA . 16278 1 47 . 1 1 6 6 PHE CB C 13 38.747 0.3 . 1 . . . . 6 F CB . 16278 1 48 . 1 1 6 6 PHE N N 15 116.757 0.3 . 1 . . . . 6 F N . 16278 1 49 . 1 1 7 7 ASN H H 1 8.646 0.03 . 1 . . . . 7 N H . 16278 1 50 . 1 1 7 7 ASN HA H 1 4.54 0.03 . 1 . . . . 7 N HA . 16278 1 51 . 1 1 7 7 ASN HB2 H 1 2.814 0.03 . 2 . . . . 7 N HB . 16278 1 52 . 1 1 7 7 ASN HB3 H 1 2.814 0.03 . 2 . . . . 7 N HB . 16278 1 53 . 1 1 7 7 ASN CA C 13 55.527 0.3 . 1 . . . . 7 N CA . 16278 1 54 . 1 1 7 7 ASN CB C 13 38.369 0.3 . 1 . . . . 7 N CB . 16278 1 55 . 1 1 7 7 ASN N N 15 120.397 0.3 . 1 . . . . 7 N N . 16278 1 56 . 1 1 8 8 VAL H H 1 7.772 0.03 . 1 . . . . 8 V H . 16278 1 57 . 1 1 8 8 VAL HA H 1 3.64 0.03 . 1 . . . . 8 V HA . 16278 1 58 . 1 1 8 8 VAL HB H 1 1.72 0.03 . 1 . . . . 8 V HB . 16278 1 59 . 1 1 8 8 VAL HG11 H 1 0.924 0.03 . 2 . . . . 8 V HG1 . 16278 1 60 . 1 1 8 8 VAL HG12 H 1 0.924 0.03 . 2 . . . . 8 V HG1 . 16278 1 61 . 1 1 8 8 VAL HG13 H 1 0.924 0.03 . 2 . . . . 8 V HG1 . 16278 1 62 . 1 1 8 8 VAL HG21 H 1 0.611 0.03 . 2 . . . . 8 V HG2 . 16278 1 63 . 1 1 8 8 VAL HG22 H 1 0.611 0.03 . 2 . . . . 8 V HG2 . 16278 1 64 . 1 1 8 8 VAL HG23 H 1 0.611 0.03 . 2 . . . . 8 V HG2 . 16278 1 65 . 1 1 8 8 VAL CA C 13 65.407 0.3 . 1 . . . . 8 V CA . 16278 1 66 . 1 1 8 8 VAL CB C 13 30.757 0.3 . 1 . . . . 8 V CB . 16278 1 67 . 1 1 8 8 VAL CG1 C 13 23.737 0.3 . 2 . . . . 8 V CG1 . 16278 1 68 . 1 1 8 8 VAL CG2 C 13 21.417 0.3 . 2 . . . . 8 V CG2 . 16278 1 69 . 1 1 8 8 VAL N N 15 120.369 0.3 . 1 . . . . 8 V N . 16278 1 70 . 1 1 9 9 LEU H H 1 7.845 0.03 . 1 . . . . 9 L H . 16278 1 71 . 1 1 9 9 LEU HA H 1 3.574 0.03 . 1 . . . . 9 L HA . 16278 1 72 . 1 1 9 9 LEU HB2 H 1 1.8 0.03 . 2 . . . . 9 L HB2 . 16278 1 73 . 1 1 9 9 LEU HB3 H 1 0.907 0.03 . 2 . . . . 9 L HB3 . 16278 1 74 . 1 1 9 9 LEU HD11 H 1 -0.143 0.03 . 2 . . . . 9 L HD1 . 16278 1 75 . 1 1 9 9 LEU HD12 H 1 -0.143 0.03 . 2 . . . . 9 L HD1 . 16278 1 76 . 1 1 9 9 LEU HD13 H 1 -0.143 0.03 . 2 . . . . 9 L HD1 . 16278 1 77 . 1 1 9 9 LEU HD21 H 1 0.53 0.03 . 2 . . . . 9 L HD2 . 16278 1 78 . 1 1 9 9 LEU HD22 H 1 0.53 0.03 . 2 . . . . 9 L HD2 . 16278 1 79 . 1 1 9 9 LEU HD23 H 1 0.53 0.03 . 2 . . . . 9 L HD2 . 16278 1 80 . 1 1 9 9 LEU HG H 1 1.38 0.03 . 1 . . . . 9 L HG . 16278 1 81 . 1 1 9 9 LEU CA C 13 58.108 0.3 . 1 . . . . 9 L CA . 16278 1 82 . 1 1 9 9 LEU CB C 13 40.262 0.3 . 1 . . . . 9 L CB . 16278 1 83 . 1 1 9 9 LEU CD1 C 13 21.267 0.3 . 2 . . . . 9 L CD1 . 16278 1 84 . 1 1 9 9 LEU CD2 C 13 26.797 0.3 . 2 . . . . 9 L CD2 . 16278 1 85 . 1 1 9 9 LEU CG C 13 26.527 0.3 . 1 . . . . 9 L CG . 16278 1 86 . 1 1 9 9 LEU N N 15 122.279 0.3 . 1 . . . . 9 L N . 16278 1 87 . 1 1 10 10 GLU H H 1 7.772 0.03 . 1 . . . . 10 E H . 16278 1 88 . 1 1 10 10 GLU HA H 1 1.991 0.03 . 1 . . . . 10 E HA . 16278 1 89 . 1 1 10 10 GLU HB2 H 1 1.544 0.03 . 2 . . . . 10 E HB . 16278 1 90 . 1 1 10 10 GLU HB3 H 1 1.544 0.03 . 2 . . . . 10 E HB . 16278 1 91 . 1 1 10 10 GLU CA C 13 58.657 0.3 . 1 . . . . 10 E CA . 16278 1 92 . 1 1 10 10 GLU CB C 13 28.890 0.3 . 1 . . . . 10 E CB . 16278 1 93 . 1 1 10 10 GLU N N 15 120.459 0.3 . 1 . . . . 10 E N . 16278 1 94 . 1 1 11 11 ASP H H 1 7.055 0.03 . 1 . . . . 11 D H . 16278 1 95 . 1 1 11 11 ASP HA H 1 4.04 0.03 . 1 . . . . 11 D HA . 16278 1 96 . 1 1 11 11 ASP HB2 H 1 2.664 0.03 . 2 . . . . 11 D HB2 . 16278 1 97 . 1 1 11 11 ASP HB3 H 1 3.09 0.03 . 2 . . . . 11 D HB3 . 16278 1 98 . 1 1 11 11 ASP CA C 13 56.907 0.3 . 1 . . . . 11 D CA . 16278 1 99 . 1 1 11 11 ASP CB C 13 39.302 0.3 . 1 . . . . 11 D CB . 16278 1 100 . 1 1 11 11 ASP N N 15 117.394 0.3 . 1 . . . . 11 D N . 16278 1 101 . 1 1 12 12 MET H H 1 7.833 0.03 . 1 . . . . 12 M H . 16278 1 102 . 1 1 12 12 MET HA H 1 2.965 0.03 . 1 . . . . 12 M HA . 16278 1 103 . 1 1 12 12 MET HB2 H 1 1.662 0.03 . 2 . . . . 12 M HB . 16278 1 104 . 1 1 12 12 MET HB3 H 1 1.662 0.03 . 2 . . . . 12 M HB . 16278 1 105 . 1 1 12 12 MET HG2 H 1 0.803 0.03 . 2 . . . . 12 M HG2 . 16278 1 106 . 1 1 12 12 MET HG3 H 1 1.513 0.03 . 2 . . . . 12 M HG3 . 16278 1 107 . 1 1 12 12 MET CA C 13 58.987 0.3 . 1 . . . . 12 M CA . 16278 1 108 . 1 1 12 12 MET CB C 13 32.347 0.3 . 1 . . . . 12 M CB . 16278 1 109 . 1 1 12 12 MET CG C 13 32.372 0.3 . 1 . . . . 12 M CG . 16278 1 110 . 1 1 12 12 MET N N 15 121.356 0.3 . 1 . . . . 12 M N . 16278 1 111 . 1 1 13 13 VAL H H 1 8.742 0.03 . 1 . . . . 13 V H . 16278 1 112 . 1 1 13 13 VAL HA H 1 3.28 0.03 . 1 . . . . 13 V HA . 16278 1 113 . 1 1 13 13 VAL HB H 1 2.08 0.03 . 1 . . . . 13 V HB . 16278 1 114 . 1 1 13 13 VAL HG11 H 1 0.878 0.03 . 2 . . . . 13 V HG1 . 16278 1 115 . 1 1 13 13 VAL HG12 H 1 0.878 0.03 . 2 . . . . 13 V HG1 . 16278 1 116 . 1 1 13 13 VAL HG13 H 1 0.878 0.03 . 2 . . . . 13 V HG1 . 16278 1 117 . 1 1 13 13 VAL HG21 H 1 0.68 0.03 . 2 . . . . 13 V HG2 . 16278 1 118 . 1 1 13 13 VAL HG22 H 1 0.68 0.03 . 2 . . . . 13 V HG2 . 16278 1 119 . 1 1 13 13 VAL HG23 H 1 0.68 0.03 . 2 . . . . 13 V HG2 . 16278 1 120 . 1 1 13 13 VAL CA C 13 67.257 0.3 . 1 . . . . 13 V CA . 16278 1 121 . 1 1 13 13 VAL CB C 13 31.342 0.3 . 1 . . . . 13 V CB . 16278 1 122 . 1 1 13 13 VAL CG1 C 13 23.507 0.3 . 2 . . . . 13 V CG1 . 16278 1 123 . 1 1 13 13 VAL CG2 C 13 21.517 0.3 . 2 . . . . 13 V CG2 . 16278 1 124 . 1 1 13 13 VAL N N 15 119.781 0.3 . 1 . . . . 13 V N . 16278 1 125 . 1 1 14 14 VAL H H 1 9.333 0.03 . 1 . . . . 14 V H . 16278 1 126 . 1 1 14 14 VAL HA H 1 3.06 0.03 . 1 . . . . 14 V HA . 16278 1 127 . 1 1 14 14 VAL HB H 1 1.94 0.03 . 1 . . . . 14 V HB . 16278 1 128 . 1 1 14 14 VAL HG11 H 1 0.88 0.03 . 2 . . . . 14 V HG1 . 16278 1 129 . 1 1 14 14 VAL HG12 H 1 0.88 0.03 . 2 . . . . 14 V HG1 . 16278 1 130 . 1 1 14 14 VAL HG13 H 1 0.88 0.03 . 2 . . . . 14 V HG1 . 16278 1 131 . 1 1 14 14 VAL HG21 H 1 0.819 0.03 . 2 . . . . 14 V HG2 . 16278 1 132 . 1 1 14 14 VAL HG22 H 1 0.819 0.03 . 2 . . . . 14 V HG2 . 16278 1 133 . 1 1 14 14 VAL HG23 H 1 0.819 0.03 . 2 . . . . 14 V HG2 . 16278 1 134 . 1 1 14 14 VAL CA C 13 67.297 0.3 . 1 . . . . 14 V CA . 16278 1 135 . 1 1 14 14 VAL CB C 13 31.207 0.3 . 1 . . . . 14 V CB . 16278 1 136 . 1 1 14 14 VAL CG1 C 13 25.067 0.3 . 2 . . . . 14 V CG1 . 16278 1 137 . 1 1 14 14 VAL CG2 C 13 21.357 0.3 . 2 . . . . 14 V CG2 . 16278 1 138 . 1 1 14 14 VAL N N 15 122.158 0.3 . 1 . . . . 14 V N . 16278 1 139 . 1 1 15 15 ALA H H 1 7.511 0.03 . 1 . . . . 15 A H . 16278 1 140 . 1 1 15 15 ALA HA H 1 4.04 0.03 . 1 . . . . 15 A HA . 16278 1 141 . 1 1 15 15 ALA HB1 H 1 1.435 0.03 . 1 . . . . 15 A HB . 16278 1 142 . 1 1 15 15 ALA HB2 H 1 1.435 0.03 . 1 . . . . 15 A HB . 16278 1 143 . 1 1 15 15 ALA HB3 H 1 1.435 0.03 . 1 . . . . 15 A HB . 16278 1 144 . 1 1 15 15 ALA CA C 13 54.96 0.3 . 1 . . . . 15 A CA . 16278 1 145 . 1 1 15 15 ALA CB C 13 18.387 0.3 . 1 . . . . 15 A CB . 16278 1 146 . 1 1 15 15 ALA N N 15 120.263 0.3 . 1 . . . . 15 A N . 16278 1 147 . 1 1 16 16 GLN H H 1 8.036 0.03 . 1 . . . . 16 Q H . 16278 1 148 . 1 1 16 16 GLN HA H 1 4.22 0.03 . 1 . . . . 16 Q HA . 16278 1 149 . 1 1 16 16 GLN HB2 H 1 1.97 0.03 . 2 . . . . 16 Q HB2 . 16278 1 150 . 1 1 16 16 GLN HB3 H 1 2.081 0.03 . 2 . . . . 16 Q HB3 . 16278 1 151 . 1 1 16 16 GLN HG2 H 1 2.26 0.03 . 2 . . . . 16 Q HG2 . 16278 1 152 . 1 1 16 16 GLN HG3 H 1 2.34 0.03 . 2 . . . . 16 Q HG3 . 16278 1 153 . 1 1 16 16 GLN CA C 13 57.587 0.3 . 1 . . . . 16 Q CA . 16278 1 154 . 1 1 16 16 GLN CB C 13 30.317 0.3 . 1 . . . . 16 Q CB . 16278 1 155 . 1 1 16 16 GLN CG C 13 33.986 0.3 . 1 . . . . 16 Q CG . 16278 1 156 . 1 1 16 16 GLN N N 15 113.925 0.3 . 1 . . . . 16 Q N . 16278 1 157 . 1 1 17 17 CYS H H 1 9.015 0.03 . 1 . . . . 17 C H . 16278 1 158 . 1 1 17 17 CYS HA H 1 4.53 0.03 . 1 . . . . 17 C HA . 16278 1 159 . 1 1 17 17 CYS HB2 H 1 3.134 0.03 . 2 . . . . 17 C HB2 . 16278 1 160 . 1 1 17 17 CYS HB3 H 1 2.714 0.03 . 2 . . . . 17 C HB3 . 16278 1 161 . 1 1 17 17 CYS CA C 13 58.607 0.3 . 1 . . . . 17 C CA . 16278 1 162 . 1 1 17 17 CYS CB C 13 30.677 0.3 . 1 . . . . 17 C CB . 16278 1 163 . 1 1 17 17 CYS N N 15 115.096 0.3 . 1 . . . . 17 C N . 16278 1 164 . 1 1 18 18 GLY H H 1 7.967 0.03 . 1 . . . . 18 G H . 16278 1 165 . 1 1 18 18 GLY HA2 H 1 4.034 0.03 . 2 . . . . 18 G HA2 . 16278 1 166 . 1 1 18 18 GLY HA3 H 1 4.61 0.03 . 2 . . . . 18 G HA3 . 16278 1 167 . 1 1 18 18 GLY CA C 13 44.031 0.3 . 1 . . . . 18 G CA . 16278 1 168 . 1 1 18 18 GLY N N 15 109.696 0.3 . 1 . . . . 18 G N . 16278 1 169 . 1 1 19 19 MET H H 1 8.994 0.03 . 1 . . . . 19 M H . 16278 1 170 . 1 1 19 19 MET HA H 1 4.366 0.03 . 1 . . . . 19 M HA . 16278 1 171 . 1 1 19 19 MET HB2 H 1 2.124 0.03 . 2 . . . . 19 M HB . 16278 1 172 . 1 1 19 19 MET HB3 H 1 2.124 0.03 . 2 . . . . 19 M HB . 16278 1 173 . 1 1 19 19 MET HG2 H 1 2.613 0.03 . 2 . . . . 19 M HG2 . 16278 1 174 . 1 1 19 19 MET HG3 H 1 2.684 0.03 . 2 . . . . 19 M HG3 . 16278 1 175 . 1 1 19 19 MET CA C 13 57.597 0.3 . 1 . . . . 19 M CA . 16278 1 176 . 1 1 19 19 MET CB C 13 31.807 0.3 . 1 . . . . 19 M CB . 16278 1 177 . 1 1 19 19 MET CG C 13 31.799 0.3 . 1 . . . . 19 M CG . 16278 1 178 . 1 1 19 19 MET N N 15 121.652 0.3 . 1 . . . . 19 M N . 16278 1 179 . 1 1 20 20 SER HA H 1 3.9 0.03 . 1 . . . . 20 S HA . 16278 1 180 . 1 1 20 20 SER HB2 H 1 4.193 0.03 . 2 . . . . 20 S HB . 16278 1 181 . 1 1 20 20 SER HB3 H 1 4.193 0.03 . 2 . . . . 20 S HB . 16278 1 182 . 1 1 20 20 SER CA C 13 61.277 0.3 . 1 . . . . 20 S CA . 16278 1 183 . 1 1 20 20 SER CB C 13 61.547 0.3 . 1 . . . . 20 S CB . 16278 1 184 . 1 1 21 21 VAL H H 1 7.122 0.03 . 1 . . . . 21 V H . 16278 1 185 . 1 1 21 21 VAL HA H 1 3.644 0.03 . 1 . . . . 21 V HA . 16278 1 186 . 1 1 21 21 VAL HB H 1 1.864 0.03 . 1 . . . . 21 V HB . 16278 1 187 . 1 1 21 21 VAL HG11 H 1 0.945 0.03 . 2 . . . . 21 V HG1 . 16278 1 188 . 1 1 21 21 VAL HG12 H 1 0.945 0.03 . 2 . . . . 21 V HG1 . 16278 1 189 . 1 1 21 21 VAL HG13 H 1 0.945 0.03 . 2 . . . . 21 V HG1 . 16278 1 190 . 1 1 21 21 VAL HG21 H 1 0.769 0.03 . 2 . . . . 21 V HG2 . 16278 1 191 . 1 1 21 21 VAL HG22 H 1 0.769 0.03 . 2 . . . . 21 V HG2 . 16278 1 192 . 1 1 21 21 VAL HG23 H 1 0.769 0.03 . 2 . . . . 21 V HG2 . 16278 1 193 . 1 1 21 21 VAL CA C 13 65.787 0.3 . 1 . . . . 21 V CA . 16278 1 194 . 1 1 21 21 VAL CB C 13 31.188 0.3 . 1 . . . . 21 V CB . 16278 1 195 . 1 1 21 21 VAL CG1 C 13 23.597 0.3 . 2 . . . . 21 V CG1 . 16278 1 196 . 1 1 21 21 VAL CG2 C 13 20.627 0.3 . 2 . . . . 21 V CG2 . 16278 1 197 . 1 1 21 21 VAL N N 15 122.586 0.3 . 1 . . . . 21 V N . 16278 1 198 . 1 1 22 22 TRP H H 1 7.36 0.03 . 1 . . . . 22 W H . 16278 1 199 . 1 1 22 22 TRP HA H 1 4.36 0.03 . 1 . . . . 22 W HA . 16278 1 200 . 1 1 22 22 TRP HB2 H 1 3.46 0.03 . 2 . . . . 22 W HB2 . 16278 1 201 . 1 1 22 22 TRP HB3 H 1 2.994 0.03 . 2 . . . . 22 W HB3 . 16278 1 202 . 1 1 22 22 TRP HD1 H 1 7.086 0.03 . 1 . . . . 22 W HD1 . 16278 1 203 . 1 1 22 22 TRP HE1 H 1 10.121 0.03 . 1 . . . . 22 W HE1 . 16278 1 204 . 1 1 22 22 TRP HE3 H 1 7.133 0.03 . 1 . . . . 22 W HE3 . 16278 1 205 . 1 1 22 22 TRP HH2 H 1 6.925 0.03 . 1 . . . . 22 W HH2 . 16278 1 206 . 1 1 22 22 TRP HZ2 H 1 7.472 0.03 . 1 . . . . 22 W HZ2 . 16278 1 207 . 1 1 22 22 TRP HZ3 H 1 6.609 0.03 . 1 . . . . 22 W HZ3 . 16278 1 208 . 1 1 22 22 TRP CA C 13 60.297 0.3 . 1 . . . . 22 W CA . 16278 1 209 . 1 1 22 22 TRP CB C 13 29.417 0.3 . 1 . . . . 22 W CB . 16278 1 210 . 1 1 22 22 TRP N N 15 120.006 0.3 . 1 . . . . 22 W N . 16278 1 211 . 1 1 22 22 TRP NE1 N 15 130.929 0.3 . 1 . . . . 22 W NE1 . 16278 1 212 . 1 1 23 23 ASN H H 1 8.274 0.03 . 1 . . . . 23 N H . 16278 1 213 . 1 1 23 23 ASN HA H 1 4.114 0.03 . 1 . . . . 23 N HA . 16278 1 214 . 1 1 23 23 ASN HB2 H 1 2.714 0.03 . 2 . . . . 23 N HB2 . 16278 1 215 . 1 1 23 23 ASN HB3 H 1 2.76 0.03 . 2 . . . . 23 N HB3 . 16278 1 216 . 1 1 23 23 ASN HD21 H 1 6.789 0.03 . 2 . . . . 23 N HD21 . 16278 1 217 . 1 1 23 23 ASN HD22 H 1 7.47 0.03 . 2 . . . . 23 N HD22 . 16278 1 218 . 1 1 23 23 ASN CA C 13 55.903 0.3 . 1 . . . . 23 N CA . 16278 1 219 . 1 1 23 23 ASN CB C 13 37.568 0.3 . 1 . . . . 23 N CB . 16278 1 220 . 1 1 23 23 ASN N N 15 114.187 0.3 . 1 . . . . 23 N N . 16278 1 221 . 1 1 24 24 GLU H H 1 7.746 0.03 . 1 . . . . 24 E H . 16278 1 222 . 1 1 24 24 GLU HA H 1 3.924 0.03 . 1 . . . . 24 E HA . 16278 1 223 . 1 1 24 24 GLU HB2 H 1 2.165 0.03 . 2 . . . . 24 E HB2 . 16278 1 224 . 1 1 24 24 GLU HB3 H 1 2.024 0.03 . 2 . . . . 24 E HB3 . 16278 1 225 . 1 1 24 24 GLU HG2 H 1 2.454 0.03 . 2 . . . . 24 E HG . 16278 1 226 . 1 1 24 24 GLU HG3 H 1 2.454 0.03 . 2 . . . . 24 E HG . 16278 1 227 . 1 1 24 24 GLU CA C 13 59.007 0.3 . 1 . . . . 24 E CA . 16278 1 228 . 1 1 24 24 GLU CB C 13 29.997 0.3 . 1 . . . . 24 E CB . 16278 1 229 . 1 1 24 24 GLU CG C 13 36.378 0.3 . 1 . . . . 24 E CG . 16278 1 230 . 1 1 24 24 GLU N N 15 121.079 0.3 . 1 . . . . 24 E N . 16278 1 231 . 1 1 25 25 LEU H H 1 8.292 0.03 . 1 . . . . 25 L H . 16278 1 232 . 1 1 25 25 LEU HA H 1 3.86 0.03 . 1 . . . . 25 L HA . 16278 1 233 . 1 1 25 25 LEU HB2 H 1 1.07 0.03 . 2 . . . . 25 L HB2 . 16278 1 234 . 1 1 25 25 LEU HB3 H 1 1.944 0.03 . 2 . . . . 25 L HB3 . 16278 1 235 . 1 1 25 25 LEU HD11 H 1 0.82 0.03 . 2 . . . . 25 L HD1 . 16278 1 236 . 1 1 25 25 LEU HD12 H 1 0.82 0.03 . 2 . . . . 25 L HD1 . 16278 1 237 . 1 1 25 25 LEU HD13 H 1 0.82 0.03 . 2 . . . . 25 L HD1 . 16278 1 238 . 1 1 25 25 LEU HD21 H 1 0.94 0.03 . 2 . . . . 25 L HD2 . 16278 1 239 . 1 1 25 25 LEU HD22 H 1 0.94 0.03 . 2 . . . . 25 L HD2 . 16278 1 240 . 1 1 25 25 LEU HD23 H 1 0.94 0.03 . 2 . . . . 25 L HD2 . 16278 1 241 . 1 1 25 25 LEU HG H 1 1.9 0.03 . 1 . . . . 25 L HG . 16278 1 242 . 1 1 25 25 LEU CA C 13 57.277 0.3 . 1 . . . . 25 L CA . 16278 1 243 . 1 1 25 25 LEU CB C 13 41.168 0.3 . 1 . . . . 25 L CB . 16278 1 244 . 1 1 25 25 LEU CD1 C 13 28.037 0.3 . 2 . . . . 25 L CD1 . 16278 1 245 . 1 1 25 25 LEU CD2 C 13 23.757 0.3 . 2 . . . . 25 L CD2 . 16278 1 246 . 1 1 25 25 LEU CG C 13 26.827 0.3 . 1 . . . . 25 L CG . 16278 1 247 . 1 1 25 25 LEU N N 15 121.111 0.3 . 1 . . . . 25 L N . 16278 1 248 . 1 1 26 26 LEU H H 1 7.938 0.03 . 1 . . . . 26 L H . 16278 1 249 . 1 1 26 26 LEU HA H 1 3.569 0.03 . 1 . . . . 26 L HA . 16278 1 250 . 1 1 26 26 LEU HB2 H 1 1.07 0.03 . 2 . . . . 26 L HB2 . 16278 1 251 . 1 1 26 26 LEU HB3 H 1 1.255 0.03 . 2 . . . . 26 L HB3 . 16278 1 252 . 1 1 26 26 LEU HD11 H 1 0.534 0.03 . 2 . . . . 26 L HD1 . 16278 1 253 . 1 1 26 26 LEU HD12 H 1 0.534 0.03 . 2 . . . . 26 L HD1 . 16278 1 254 . 1 1 26 26 LEU HD13 H 1 0.534 0.03 . 2 . . . . 26 L HD1 . 16278 1 255 . 1 1 26 26 LEU HD21 H 1 0.53 0.03 . 2 . . . . 26 L HD2 . 16278 1 256 . 1 1 26 26 LEU HD22 H 1 0.53 0.03 . 2 . . . . 26 L HD2 . 16278 1 257 . 1 1 26 26 LEU HD23 H 1 0.53 0.03 . 2 . . . . 26 L HD2 . 16278 1 258 . 1 1 26 26 LEU HG H 1 0.956 0.03 . 1 . . . . 26 L HG . 16278 1 259 . 1 1 26 26 LEU CA C 13 57.287 0.3 . 1 . . . . 26 L CA . 16278 1 260 . 1 1 26 26 LEU CB C 13 41.175 0.3 . 1 . . . . 26 L CB . 16278 1 261 . 1 1 26 26 LEU CD1 C 13 24.767 0.3 . 2 . . . . 26 L CD1 . 16278 1 262 . 1 1 26 26 LEU CD2 C 13 24.147 0.3 . 2 . . . . 26 L CD2 . 16278 1 263 . 1 1 26 26 LEU CG C 13 26.707 0.3 . 1 . . . . 26 L CG . 16278 1 264 . 1 1 26 26 LEU N N 15 119.776 0.3 . 1 . . . . 26 L N . 16278 1 265 . 1 1 27 27 GLU H H 1 7.672 0.03 . 1 . . . . 27 E H . 16278 1 266 . 1 1 27 27 GLU HA H 1 3.82 0.03 . 1 . . . . 27 E HA . 16278 1 267 . 1 1 27 27 GLU HB2 H 1 1.95 0.03 . 2 . . . . 27 E HB . 16278 1 268 . 1 1 27 27 GLU HB3 H 1 1.95 0.03 . 2 . . . . 27 E HB . 16278 1 269 . 1 1 27 27 GLU HG2 H 1 2.295 0.03 . 2 . . . . 27 E HG2 . 16278 1 270 . 1 1 27 27 GLU HG3 H 1 2.114 0.03 . 2 . . . . 27 E HG3 . 16278 1 271 . 1 1 27 27 GLU CA C 13 58.297 0.3 . 1 . . . . 27 E CA . 16278 1 272 . 1 1 27 27 GLU CB C 13 29.487 0.3 . 1 . . . . 27 E CB . 16278 1 273 . 1 1 27 27 GLU CG C 13 36.177 0.3 . 1 . . . . 27 E CG . 16278 1 274 . 1 1 27 27 GLU N N 15 118.35 0.3 . 1 . . . . 27 E N . 16278 1 275 . 1 1 28 28 LYS H H 1 7.434 0.03 . 1 . . . . 28 K H . 16278 1 276 . 1 1 28 28 LYS HA H 1 3.89 0.03 . 1 . . . . 28 K HA . 16278 1 277 . 1 1 28 28 LYS HB2 H 1 1.351 0.03 . 2 . . . . 28 K HB2 . 16278 1 278 . 1 1 28 28 LYS HB3 H 1 1.056 0.03 . 2 . . . . 28 K HB3 . 16278 1 279 . 1 1 28 28 LYS HD2 H 1 1.337 0.03 . 2 . . . . 28 K HD2 . 16278 1 280 . 1 1 28 28 LYS HD3 H 1 1.463 0.03 . 2 . . . . 28 K HD3 . 16278 1 281 . 1 1 28 28 LYS HE2 H 1 2.795 0.03 . 2 . . . . 28 K HE . 16278 1 282 . 1 1 28 28 LYS HE3 H 1 2.795 0.03 . 2 . . . . 28 K HE . 16278 1 283 . 1 1 28 28 LYS HG2 H 1 0.688 0.03 . 2 . . . . 28 K HG2 . 16278 1 284 . 1 1 28 28 LYS HG3 H 1 1.077 0.03 . 2 . . . . 28 K HG3 . 16278 1 285 . 1 1 28 28 LYS CA C 13 57.817 0.3 . 1 . . . . 28 K CA . 16278 1 286 . 1 1 28 28 LYS CB C 13 33.46 0.3 . 1 . . . . 28 K CB . 16278 1 287 . 1 1 28 28 LYS CD C 13 29.187 0.3 . 1 . . . . 28 K CD . 16278 1 288 . 1 1 28 28 LYS CE C 13 41.687 0.3 . 1 . . . . 28 K CE . 16278 1 289 . 1 1 28 28 LYS CG C 13 25.017 0.3 . 1 . . . . 28 K CG . 16278 1 290 . 1 1 28 28 LYS N N 15 116.502 0.3 . 1 . . . . 28 K N . 16278 1 291 . 1 1 29 29 HIS H H 1 7.722 0.03 . 1 . . . . 29 H H . 16278 1 292 . 1 1 29 29 HIS HA H 1 4.76 0.03 . 1 . . . . 29 H HA . 16278 1 293 . 1 1 29 29 HIS HB2 H 1 3.219 0.03 . 2 . . . . 29 H HB2 . 16278 1 294 . 1 1 29 29 HIS HB3 H 1 2.662 0.03 . 2 . . . . 29 H HB3 . 16278 1 295 . 1 1 29 29 HIS HD2 H 1 6.938 0.03 . 1 . . . . 29 H HD2 . 16278 1 296 . 1 1 29 29 HIS CA C 13 56.637 0.3 . 1 . . . . 29 H CA . 16278 1 297 . 1 1 29 29 HIS CB C 13 33.053 0.3 . 1 . . . . 29 H CB . 16278 1 298 . 1 1 29 29 HIS N N 15 113.671 0.3 . 1 . . . . 29 H N . 16278 1 299 . 1 1 30 30 ALA H H 1 8.025 0.03 . 1 . . . . 30 A H . 16278 1 300 . 1 1 30 30 ALA HA H 1 4.91 0.03 . 1 . . . . 30 A HA . 16278 1 301 . 1 1 30 30 ALA HB1 H 1 1.23 0.03 . 1 . . . . 30 A HB . 16278 1 302 . 1 1 30 30 ALA HB2 H 1 1.23 0.03 . 1 . . . . 30 A HB . 16278 1 303 . 1 1 30 30 ALA HB3 H 1 1.23 0.03 . 1 . . . . 30 A HB . 16278 1 304 . 1 1 30 30 ALA CA C 13 49.077 0.3 . 1 . . . . 30 A CA . 16278 1 305 . 1 1 30 30 ALA CB C 13 20.347 0.3 . 1 . . . . 30 A CB . 16278 1 306 . 1 1 30 30 ALA N N 15 123.206 0.3 . 1 . . . . 30 A N . 16278 1 307 . 1 1 31 31 PRO HA H 1 4.33 0.03 . 1 . . . . 31 P HA . 16278 1 308 . 1 1 31 31 PRO HB2 H 1 2.31 0.03 . 2 . . . . 31 P HB2 . 16278 1 309 . 1 1 31 31 PRO HB3 H 1 1.684 0.03 . 2 . . . . 31 P HB3 . 16278 1 310 . 1 1 31 31 PRO HD2 H 1 3.307 0.03 . 2 . . . . 31 P HD2 . 16278 1 311 . 1 1 31 31 PRO HD3 H 1 3.683 0.03 . 2 . . . . 31 P HD3 . 16278 1 312 . 1 1 31 31 PRO HG2 H 1 1.973 0.03 . 2 . . . . 31 P HG2 . 16278 1 313 . 1 1 31 31 PRO HG3 H 1 1.9 0.03 . 2 . . . . 31 P HG3 . 16278 1 314 . 1 1 31 31 PRO CA C 13 61.857 0.3 . 1 . . . . 31 P CA . 16278 1 315 . 1 1 31 31 PRO CB C 13 32.067 0.3 . 1 . . . . 31 P CB . 16278 1 316 . 1 1 31 31 PRO CD C 13 50.487 0.3 . 1 . . . . 31 P CD . 16278 1 317 . 1 1 31 31 PRO CG C 13 28.007 0.3 . 1 . . . . 31 P CG . 16278 1 318 . 1 1 32 32 LYS H H 1 8.474 0.03 . 1 . . . . 32 K H . 16278 1 319 . 1 1 32 32 LYS HA H 1 3.894 0.03 . 1 . . . . 32 K HA . 16278 1 320 . 1 1 32 32 LYS HB2 H 1 1.6 0.03 . 2 . . . . 32 K HB2 . 16278 1 321 . 1 1 32 32 LYS HB3 H 1 1.731 0.03 . 2 . . . . 32 K HB3 . 16278 1 322 . 1 1 32 32 LYS HD2 H 1 1.617 0.03 . 2 . . . . 32 K HD . 16278 1 323 . 1 1 32 32 LYS HD3 H 1 1.617 0.03 . 2 . . . . 32 K HD . 16278 1 324 . 1 1 32 32 LYS HE2 H 1 2.937 0.03 . 2 . . . . 32 K HE . 16278 1 325 . 1 1 32 32 LYS HE3 H 1 2.937 0.03 . 2 . . . . 32 K HE . 16278 1 326 . 1 1 32 32 LYS HG2 H 1 1.373 0.03 . 2 . . . . 32 K HG . 16278 1 327 . 1 1 32 32 LYS HG3 H 1 1.373 0.03 . 2 . . . . 32 K HG . 16278 1 328 . 1 1 32 32 LYS CA C 13 57.387 0.3 . 1 . . . . 32 K CA . 16278 1 329 . 1 1 32 32 LYS CB C 13 32.034 0.3 . 1 . . . . 32 K CB . 16278 1 330 . 1 1 32 32 LYS CD C 13 29.037 0.3 . 1 . . . . 32 K CD . 16278 1 331 . 1 1 32 32 LYS CE C 13 41.716 0.3 . 1 . . . . 32 K CE . 16278 1 332 . 1 1 32 32 LYS CG C 13 24.557 0.3 . 1 . . . . 32 K CG . 16278 1 333 . 1 1 32 32 LYS N N 15 123.064 0.3 . 1 . . . . 32 K N . 16278 1 334 . 1 1 33 33 ASP H H 1 8.791 0.03 . 1 . . . . 33 D H . 16278 1 335 . 1 1 33 33 ASP HA H 1 4.19 0.03 . 1 . . . . 33 D HA . 16278 1 336 . 1 1 33 33 ASP HB2 H 1 2.743 0.03 . 2 . . . . 33 D HB2 . 16278 1 337 . 1 1 33 33 ASP HB3 H 1 2.864 0.03 . 2 . . . . 33 D HB3 . 16278 1 338 . 1 1 33 33 ASP CA C 13 55.237 0.3 . 1 . . . . 33 D CA . 16278 1 339 . 1 1 33 33 ASP CB C 13 38.697 0.3 . 1 . . . . 33 D CB . 16278 1 340 . 1 1 33 33 ASP N N 15 118.443 0.3 . 1 . . . . 33 D N . 16278 1 341 . 1 1 34 34 ARG H H 1 7.253 0.03 . 1 . . . . 34 R H . 16278 1 342 . 1 1 34 34 ARG CA C 13 56.215 0.3 . 1 . . . . 34 R CA . 16278 1 343 . 1 1 34 34 ARG N N 15 119.506 0.3 . 1 . . . . 34 R N . 16278 1 344 . 1 1 35 35 VAL HA H 1 3.78 0.03 . 1 . . . . 35 V HA . 16278 1 345 . 1 1 35 35 VAL HB H 1 1.8 0.03 . 1 . . . . 35 V HB . 16278 1 346 . 1 1 35 35 VAL HG11 H 1 0.78 0.03 . 1 . . . . 35 V HG . 16278 1 347 . 1 1 35 35 VAL HG12 H 1 0.78 0.03 . 1 . . . . 35 V HG . 16278 1 348 . 1 1 35 35 VAL HG13 H 1 0.78 0.03 . 1 . . . . 35 V HG . 16278 1 349 . 1 1 35 35 VAL HG21 H 1 0.78 0.03 . 1 . . . . 35 V HG . 16278 1 350 . 1 1 35 35 VAL HG22 H 1 0.78 0.03 . 1 . . . . 35 V HG . 16278 1 351 . 1 1 35 35 VAL HG23 H 1 0.78 0.03 . 1 . . . . 35 V HG . 16278 1 352 . 1 1 35 35 VAL CA C 13 60.487 0.3 . 1 . . . . 35 V CA . 16278 1 353 . 1 1 35 35 VAL CB C 13 35.016 0.3 . 1 . . . . 35 V CB . 16278 1 354 . 1 1 35 35 VAL CG1 C 13 20.617 0.3 . 2 . . . . 35 V CG1 . 16278 1 355 . 1 1 36 36 TYR H H 1 8.696 0.03 . 1 . . . . 36 Y H . 16278 1 356 . 1 1 36 36 TYR HA H 1 3.94 0.03 . 1 . . . . 36 Y HA . 16278 1 357 . 1 1 36 36 TYR HB2 H 1 2.217 0.03 . 2 . . . . 36 Y HB2 . 16278 1 358 . 1 1 36 36 TYR HB3 H 1 2.574 0.03 . 2 . . . . 36 Y HB3 . 16278 1 359 . 1 1 36 36 TYR HD1 H 1 6.934 0.03 . 3 . . . . 36 Y HD . 16278 1 360 . 1 1 36 36 TYR HD2 H 1 6.934 0.03 . 3 . . . . 36 Y HD . 16278 1 361 . 1 1 36 36 TYR HE1 H 1 7.344 0.03 . 3 . . . . 36 Y HE . 16278 1 362 . 1 1 36 36 TYR HE2 H 1 7.344 0.03 . 3 . . . . 36 Y HE . 16278 1 363 . 1 1 36 36 TYR CA C 13 57.697 0.3 . 1 . . . . 36 Y CA . 16278 1 364 . 1 1 36 36 TYR CB C 13 37.387 0.3 . 1 . . . . 36 Y CB . 16278 1 365 . 1 1 36 36 TYR N N 15 124.516 0.3 . 1 . . . . 36 Y N . 16278 1 366 . 1 1 37 37 VAL H H 1 9.132 0.03 . 1 . . . . 37 V H . 16278 1 367 . 1 1 37 37 VAL HA H 1 4.2 0.03 . 1 . . . . 37 V HA . 16278 1 368 . 1 1 37 37 VAL HB H 1 2.23 0.03 . 1 . . . . 37 V HB . 16278 1 369 . 1 1 37 37 VAL HG11 H 1 1.038 0.03 . 2 . . . . 37 V HG1 . 16278 1 370 . 1 1 37 37 VAL HG12 H 1 1.038 0.03 . 2 . . . . 37 V HG1 . 16278 1 371 . 1 1 37 37 VAL HG13 H 1 1.038 0.03 . 2 . . . . 37 V HG1 . 16278 1 372 . 1 1 37 37 VAL HG21 H 1 1.178 0.03 . 2 . . . . 37 V HG2 . 16278 1 373 . 1 1 37 37 VAL HG22 H 1 1.178 0.03 . 2 . . . . 37 V HG2 . 16278 1 374 . 1 1 37 37 VAL HG23 H 1 1.178 0.03 . 2 . . . . 37 V HG2 . 16278 1 375 . 1 1 37 37 VAL CA C 13 62.267 0.3 . 1 . . . . 37 V CA . 16278 1 376 . 1 1 37 37 VAL CB C 13 32.027 0.3 . 1 . . . . 37 V CB . 16278 1 377 . 1 1 37 37 VAL CG1 C 13 21.417 0.3 . 2 . . . . 37 V CG1 . 16278 1 378 . 1 1 37 37 VAL CG2 C 13 21.837 0.3 . 2 . . . . 37 V CG2 . 16278 1 379 . 1 1 37 37 VAL N N 15 129.501 0.3 . 1 . . . . 37 V N . 16278 1 380 . 1 1 38 38 SER H H 1 8.91 0.03 . 1 . . . . 38 S H . 16278 1 381 . 1 1 38 38 SER HA H 1 4.082 0.03 . 1 . . . . 38 S HA . 16278 1 382 . 1 1 38 38 SER HB2 H 1 4.082 0.03 . 2 . . . . 38 S HB2 . 16278 1 383 . 1 1 38 38 SER HB3 H 1 4.214 0.03 . 2 . . . . 38 S HB3 . 16278 1 384 . 1 1 38 38 SER CA C 13 62.907 0.3 . 1 . . . . 38 S CA . 16278 1 385 . 1 1 38 38 SER CB C 13 62.907 0.3 . 1 . . . . 38 S CB . 16278 1 386 . 1 1 38 38 SER N N 15 123.847 0.3 . 1 . . . . 38 S N . 16278 1 387 . 1 1 39 39 ALA H H 1 7.855 0.03 . 1 . . . . 39 A H . 16278 1 388 . 1 1 39 39 ALA HA H 1 4.87 0.03 . 1 . . . . 39 A HA . 16278 1 389 . 1 1 39 39 ALA HB1 H 1 1.65 0.03 . 1 . . . . 39 A HB . 16278 1 390 . 1 1 39 39 ALA HB2 H 1 1.65 0.03 . 1 . . . . 39 A HB . 16278 1 391 . 1 1 39 39 ALA HB3 H 1 1.65 0.03 . 1 . . . . 39 A HB . 16278 1 392 . 1 1 39 39 ALA CA C 13 52.618 0.3 . 1 . . . . 39 A CA . 16278 1 393 . 1 1 39 39 ALA CB C 13 20.527 0.3 . 1 . . . . 39 A CB . 16278 1 394 . 1 1 39 39 ALA N N 15 115.972 0.3 . 1 . . . . 39 A N . 16278 1 395 . 1 1 40 40 LYS H H 1 8.088 0.03 . 1 . . . . 40 K H . 16278 1 396 . 1 1 40 40 LYS HA H 1 4.58 0.03 . 1 . . . . 40 K HA . 16278 1 397 . 1 1 40 40 LYS HB2 H 1 2.227 0.03 . 2 . . . . 40 K HB2 . 16278 1 398 . 1 1 40 40 LYS HB3 H 1 1.786 0.03 . 2 . . . . 40 K HB3 . 16278 1 399 . 1 1 40 40 LYS HD2 H 1 1.724 0.03 . 2 . . . . 40 K HD . 16278 1 400 . 1 1 40 40 LYS HD3 H 1 1.724 0.03 . 2 . . . . 40 K HD . 16278 1 401 . 1 1 40 40 LYS HE2 H 1 3.0 0.03 . 2 . . . . 40 K HE . 16278 1 402 . 1 1 40 40 LYS HE3 H 1 3.0 0.03 . 2 . . . . 40 K HE . 16278 1 403 . 1 1 40 40 LYS HG2 H 1 1.374 0.03 . 2 . . . . 40 K HG2 . 16278 1 404 . 1 1 40 40 LYS HG3 H 1 1.534 0.03 . 2 . . . . 40 K HG3 . 16278 1 405 . 1 1 40 40 LYS CA C 13 56.157 0.3 . 1 . . . . 40 K CA . 16278 1 406 . 1 1 40 40 LYS CB C 13 33.304 0.3 . 1 . . . . 40 K CB . 16278 1 407 . 1 1 40 40 LYS CD C 13 28.957 0.3 . 1 . . . . 40 K CD . 16278 1 408 . 1 1 40 40 LYS CE C 13 41.833 0.3 . 1 . . . . 40 K CE . 16278 1 409 . 1 1 40 40 LYS CG C 13 26.607 0.3 . 1 . . . . 40 K CG . 16278 1 410 . 1 1 40 40 LYS N N 15 121.111 0.3 . 1 . . . . 40 K N . 16278 1 411 . 1 1 41 41 SER H H 1 8.496 0.03 . 1 . . . . 41 S H . 16278 1 412 . 1 1 41 41 SER HA H 1 5.016 0.03 . 1 . . . . 41 S HA . 16278 1 413 . 1 1 41 41 SER HB2 H 1 3.724 0.03 . 2 . . . . 41 S HB2 . 16278 1 414 . 1 1 41 41 SER HB3 H 1 3.894 0.03 . 2 . . . . 41 S HB3 . 16278 1 415 . 1 1 41 41 SER CA C 13 58.147 0.3 . 1 . . . . 41 S CA . 16278 1 416 . 1 1 41 41 SER CB C 13 64.247 0.3 . 1 . . . . 41 S CB . 16278 1 417 . 1 1 41 41 SER N N 15 116.114 0.3 . 1 . . . . 41 S N . 16278 1 418 . 1 1 42 42 TYR H H 1 9.336 0.03 . 1 . . . . 42 Y H . 16278 1 419 . 1 1 42 42 TYR HA H 1 4.614 0.03 . 1 . . . . 42 Y HA . 16278 1 420 . 1 1 42 42 TYR HB2 H 1 2.788 0.03 . 2 . . . . 42 Y HB2 . 16278 1 421 . 1 1 42 42 TYR HB3 H 1 3.09 0.03 . 2 . . . . 42 Y HB3 . 16278 1 422 . 1 1 42 42 TYR HD1 H 1 7.131 0.03 . 3 . . . . 42 Y HD . 16278 1 423 . 1 1 42 42 TYR HD2 H 1 7.131 0.03 . 3 . . . . 42 Y HD . 16278 1 424 . 1 1 42 42 TYR HE1 H 1 6.892 0.03 . 3 . . . . 42 Y HE . 16278 1 425 . 1 1 42 42 TYR HE2 H 1 6.892 0.03 . 3 . . . . 42 Y HE . 16278 1 426 . 1 1 42 42 TYR CA C 13 56.697 0.3 . 1 . . . . 42 Y CA . 16278 1 427 . 1 1 42 42 TYR CB C 13 42.542 0.3 . 1 . . . . 42 Y CB . 16278 1 428 . 1 1 42 42 TYR N N 15 122.948 0.3 . 1 . . . . 42 Y N . 16278 1 429 . 1 1 43 43 ALA H H 1 9.179 0.03 . 1 . . . . 43 A H . 16278 1 430 . 1 1 43 43 ALA HA H 1 4.33 0.03 . 1 . . . . 43 A HA . 16278 1 431 . 1 1 43 43 ALA HB1 H 1 1.654 0.03 . 1 . . . . 43 A HB . 16278 1 432 . 1 1 43 43 ALA HB2 H 1 1.654 0.03 . 1 . . . . 43 A HB . 16278 1 433 . 1 1 43 43 ALA HB3 H 1 1.654 0.03 . 1 . . . . 43 A HB . 16278 1 434 . 1 1 43 43 ALA CA C 13 53.03 0.3 . 1 . . . . 43 A CA . 16278 1 435 . 1 1 43 43 ALA CB C 13 19.167 0.3 . 1 . . . . 43 A CB . 16278 1 436 . 1 1 43 43 ALA N N 15 125.037 0.3 . 1 . . . . 43 A N . 16278 1 437 . 1 1 44 44 GLU H H 1 9.405 0.03 . 1 . . . . 44 E H . 16278 1 438 . 1 1 44 44 GLU HA H 1 4.032 0.03 . 1 . . . . 44 E HA . 16278 1 439 . 1 1 44 44 GLU CA C 13 59.301 0.3 . 1 . . . . 44 E CA . 16278 1 440 . 1 1 44 44 GLU N N 15 123.615 0.3 . 1 . . . . 44 E N . 16278 1 441 . 1 1 45 45 SER H H 1 8.499 0.03 . 1 . . . . 45 S H . 16278 1 442 . 1 1 45 45 SER HA H 1 4.06 0.03 . 1 . . . . 45 S HA . 16278 1 443 . 1 1 45 45 SER HB2 H 1 4.06 0.03 . 2 . . . . 45 S HB . 16278 1 444 . 1 1 45 45 SER HB3 H 1 4.06 0.03 . 2 . . . . 45 S HB . 16278 1 445 . 1 1 45 45 SER CA C 13 61.106 0.3 . 1 . . . . 45 S CA . 16278 1 446 . 1 1 45 45 SER CB C 13 61.997 0.3 . 1 . . . . 45 S CB . 16278 1 447 . 1 1 45 45 SER N N 15 114.212 0.3 . 1 . . . . 45 S N . 16278 1 448 . 1 1 46 46 GLU H H 1 7.628 0.03 . 1 . . . . 46 E H . 16278 1 449 . 1 1 46 46 GLU HA H 1 4.28 0.03 . 1 . . . . 46 E HA . 16278 1 450 . 1 1 46 46 GLU HB2 H 1 2.377 0.03 . 2 . . . . 46 E HB2 . 16278 1 451 . 1 1 46 46 GLU HB3 H 1 2.436 0.03 . 2 . . . . 46 E HB3 . 16278 1 452 . 1 1 46 46 GLU HG2 H 1 2.574 0.03 . 2 . . . . 46 E HG . 16278 1 453 . 1 1 46 46 GLU HG3 H 1 2.574 0.03 . 2 . . . . 46 E HG . 16278 1 454 . 1 1 46 46 GLU CA C 13 59.917 0.3 . 1 . . . . 46 E CA . 16278 1 455 . 1 1 46 46 GLU CB C 13 29.637 0.3 . 1 . . . . 46 E CB . 16278 1 456 . 1 1 46 46 GLU CG C 13 37.167 0.3 . 1 . . . . 46 E CG . 16278 1 457 . 1 1 46 46 GLU N N 15 123.466 0.3 . 1 . . . . 46 E N . 16278 1 458 . 1 1 47 47 LEU H H 1 6.879 0.03 . 1 . . . . 47 L H . 16278 1 459 . 1 1 47 47 LEU HA H 1 3.63 0.03 . 1 . . . . 47 L HA . 16278 1 460 . 1 1 47 47 LEU HB2 H 1 1.625 0.03 . 2 . . . . 47 L HB2 . 16278 1 461 . 1 1 47 47 LEU HB3 H 1 1.064 0.03 . 2 . . . . 47 L HB3 . 16278 1 462 . 1 1 47 47 LEU HD11 H 1 -0.03 0.03 . 2 . . . . 47 L HD1 . 16278 1 463 . 1 1 47 47 LEU HD12 H 1 -0.03 0.03 . 2 . . . . 47 L HD1 . 16278 1 464 . 1 1 47 47 LEU HD13 H 1 -0.03 0.03 . 2 . . . . 47 L HD1 . 16278 1 465 . 1 1 47 47 LEU HD21 H 1 0.394 0.03 . 2 . . . . 47 L HD2 . 16278 1 466 . 1 1 47 47 LEU HD22 H 1 0.394 0.03 . 2 . . . . 47 L HD2 . 16278 1 467 . 1 1 47 47 LEU HD23 H 1 0.394 0.03 . 2 . . . . 47 L HD2 . 16278 1 468 . 1 1 47 47 LEU HG H 1 1.03 0.03 . 1 . . . . 47 L HG . 16278 1 469 . 1 1 47 47 LEU CA C 13 57.937 0.3 . 1 . . . . 47 L CA . 16278 1 470 . 1 1 47 47 LEU CB C 13 40.507 0.3 . 1 . . . . 47 L CB . 16278 1 471 . 1 1 47 47 LEU CD1 C 13 24.387 0.3 . 2 . . . . 47 L CD1 . 16278 1 472 . 1 1 47 47 LEU CD2 C 13 24.877 0.3 . 2 . . . . 47 L CD2 . 16278 1 473 . 1 1 47 47 LEU CG C 13 26.877 0.3 . 1 . . . . 47 L CG . 16278 1 474 . 1 1 47 47 LEU N N 15 117.923 0.3 . 1 . . . . 47 L N . 16278 1 475 . 1 1 48 48 PHE HA H 1 4.073 0.03 . 1 . . . . 48 F HA . 16278 1 476 . 1 1 48 48 PHE HB2 H 1 3.24 0.03 . 2 . . . . 48 F HB2 . 16278 1 477 . 1 1 48 48 PHE HB3 H 1 2.99 0.03 . 2 . . . . 48 F HB3 . 16278 1 478 . 1 1 48 48 PHE HD1 H 1 7.253 0.03 . 3 . . . . 48 F HD . 16278 1 479 . 1 1 48 48 PHE HD2 H 1 7.253 0.03 . 3 . . . . 48 F HD . 16278 1 480 . 1 1 48 48 PHE HE1 H 1 7.387 0.03 . 3 . . . . 48 F HE . 16278 1 481 . 1 1 48 48 PHE HE2 H 1 7.387 0.03 . 3 . . . . 48 F HE . 16278 1 482 . 1 1 48 48 PHE CA C 13 60.527 0.3 . 1 . . . . 48 F CA . 16278 1 483 . 1 1 48 48 PHE CB C 13 37.64 0.3 . 1 . . . . 48 F CB . 16278 1 484 . 1 1 49 49 SER H H 1 8.379 0.03 . 1 . . . . 49 S H . 16278 1 485 . 1 1 49 49 SER HA H 1 4.011 0.03 . 1 . . . . 49 S HA . 16278 1 486 . 1 1 49 49 SER HB2 H 1 4.011 0.03 . 2 . . . . 49 S HB . 16278 1 487 . 1 1 49 49 SER HB3 H 1 4.011 0.03 . 2 . . . . 49 S HB . 16278 1 488 . 1 1 49 49 SER CA C 13 62.087 0.3 . 1 . . . . 49 S CA . 16278 1 489 . 1 1 49 49 SER CB C 13 62.087 0.3 . 1 . . . . 49 S CB . 16278 1 490 . 1 1 49 49 SER N N 15 116.234 0.3 . 1 . . . . 49 S N . 16278 1 491 . 1 1 50 50 ILE H H 1 7.375 0.03 . 1 . . . . 50 I H . 16278 1 492 . 1 1 50 50 ILE HA H 1 3.173 0.03 . 1 . . . . 50 I HA . 16278 1 493 . 1 1 50 50 ILE HB H 1 1.76 0.03 . 1 . . . . 50 I HB . 16278 1 494 . 1 1 50 50 ILE HD11 H 1 0.839 0.03 . 1 . . . . 50 I HD1 . 16278 1 495 . 1 1 50 50 ILE HD12 H 1 0.839 0.03 . 1 . . . . 50 I HD1 . 16278 1 496 . 1 1 50 50 ILE HD13 H 1 0.839 0.03 . 1 . . . . 50 I HD1 . 16278 1 497 . 1 1 50 50 ILE HG12 H 1 0.5 0.03 . 2 . . . . 50 I HG1 . 16278 1 498 . 1 1 50 50 ILE HG13 H 1 0.5 0.03 . 2 . . . . 50 I HG1 . 16278 1 499 . 1 1 50 50 ILE HG21 H 1 0.82 0.03 . 1 . . . . 50 I HG2 . 16278 1 500 . 1 1 50 50 ILE HG22 H 1 0.82 0.03 . 1 . . . . 50 I HG2 . 16278 1 501 . 1 1 50 50 ILE HG23 H 1 0.82 0.03 . 1 . . . . 50 I HG2 . 16278 1 502 . 1 1 50 50 ILE CA C 13 66.057 0.3 . 1 . . . . 50 I CA . 16278 1 503 . 1 1 50 50 ILE CB C 13 38.34 0.3 . 1 . . . . 50 I CB . 16278 1 504 . 1 1 50 50 ILE CD1 C 13 18.89 0.3 . 1 . . . . 50 I CD1 . 16278 1 505 . 1 1 50 50 ILE CG1 C 13 30.767 0.3 . 1 . . . . 50 I CG1 . 16278 1 506 . 1 1 50 50 ILE CG2 C 13 18.747 0.3 . 1 . . . . 50 I CG2 . 16278 1 507 . 1 1 50 50 ILE N N 15 121.806 0.3 . 1 . . . . 50 I N . 16278 1 508 . 1 1 51 51 VAL H H 1 8.388 0.03 . 1 . . . . 51 V H . 16278 1 509 . 1 1 51 51 VAL HA H 1 3.212 0.03 . 1 . . . . 51 V HA . 16278 1 510 . 1 1 51 51 VAL HB H 1 1.864 0.03 . 1 . . . . 51 V HB . 16278 1 511 . 1 1 51 51 VAL HG11 H 1 0.644 0.03 . 2 . . . . 51 V HG1 . 16278 1 512 . 1 1 51 51 VAL HG12 H 1 0.644 0.03 . 2 . . . . 51 V HG1 . 16278 1 513 . 1 1 51 51 VAL HG13 H 1 0.644 0.03 . 2 . . . . 51 V HG1 . 16278 1 514 . 1 1 51 51 VAL HG21 H 1 0.6 0.03 . 2 . . . . 51 V HG2 . 16278 1 515 . 1 1 51 51 VAL HG22 H 1 0.6 0.03 . 2 . . . . 51 V HG2 . 16278 1 516 . 1 1 51 51 VAL HG23 H 1 0.6 0.03 . 2 . . . . 51 V HG2 . 16278 1 517 . 1 1 51 51 VAL CA C 13 66.707 0.3 . 1 . . . . 51 V CA . 16278 1 518 . 1 1 51 51 VAL CB C 13 31.147 0.3 . 1 . . . . 51 V CB . 16278 1 519 . 1 1 51 51 VAL CG1 C 13 21.717 0.3 . 2 . . . . 51 V CG1 . 16278 1 520 . 1 1 51 51 VAL CG2 C 13 23.277 0.3 . 2 . . . . 51 V CG2 . 16278 1 521 . 1 1 51 51 VAL N N 15 117.994 0.3 . 1 . . . . 51 V N . 16278 1 522 . 1 1 52 52 GLN H H 1 8.092 0.03 . 1 . . . . 52 Q H . 16278 1 523 . 1 1 52 52 GLN HA H 1 3.816 0.03 . 1 . . . . 52 Q HA . 16278 1 524 . 1 1 52 52 GLN HB2 H 1 2.049 0.03 . 2 . . . . 52 Q HB2 . 16278 1 525 . 1 1 52 52 GLN HB3 H 1 2.111 0.03 . 2 . . . . 52 Q HB3 . 16278 1 526 . 1 1 52 52 GLN HG2 H 1 2.26 0.03 . 2 . . . . 52 Q HG2 . 16278 1 527 . 1 1 52 52 GLN HG3 H 1 2.39 0.03 . 2 . . . . 52 Q HG3 . 16278 1 528 . 1 1 52 52 GLN CA C 13 58.887 0.3 . 1 . . . . 52 Q CA . 16278 1 529 . 1 1 52 52 GLN CB C 13 28.427 0.3 . 1 . . . . 52 Q CB . 16278 1 530 . 1 1 52 52 GLN CG C 13 33.916 0.3 . 1 . . . . 52 Q CG . 16278 1 531 . 1 1 52 52 GLN N N 15 118.451 0.3 . 1 . . . . 52 Q N . 16278 1 532 . 1 1 53 53 ASP H H 1 7.111 0.03 . 1 . . . . 53 D H . 16278 1 533 . 1 1 53 53 ASP HA H 1 4.464 0.03 . 1 . . . . 53 D HA . 16278 1 534 . 1 1 53 53 ASP HB2 H 1 2.67 0.03 . 2 . . . . 53 D HB2 . 16278 1 535 . 1 1 53 53 ASP HB3 H 1 2.964 0.03 . 2 . . . . 53 D HB3 . 16278 1 536 . 1 1 53 53 ASP CA C 13 55.937 0.3 . 1 . . . . 53 D CA . 16278 1 537 . 1 1 53 53 ASP CB C 13 41.647 0.3 . 1 . . . . 53 D CB . 16278 1 538 . 1 1 53 53 ASP N N 15 120.92 0.3 . 1 . . . . 53 D N . 16278 1 539 . 1 1 54 54 VAL H H 1 8.475 0.03 . 1 . . . . 54 V H . 16278 1 540 . 1 1 54 54 VAL HA H 1 3.27 0.03 . 1 . . . . 54 V HA . 16278 1 541 . 1 1 54 54 VAL HB H 1 2.076 0.03 . 1 . . . . 54 V HB . 16278 1 542 . 1 1 54 54 VAL HG11 H 1 0.674 0.03 . 1 . . . . 54 V HG . 16278 1 543 . 1 1 54 54 VAL HG12 H 1 0.674 0.03 . 1 . . . . 54 V HG . 16278 1 544 . 1 1 54 54 VAL HG13 H 1 0.674 0.03 . 1 . . . . 54 V HG . 16278 1 545 . 1 1 54 54 VAL HG21 H 1 0.674 0.03 . 1 . . . . 54 V HG . 16278 1 546 . 1 1 54 54 VAL HG22 H 1 0.674 0.03 . 1 . . . . 54 V HG . 16278 1 547 . 1 1 54 54 VAL HG23 H 1 0.674 0.03 . 1 . . . . 54 V HG . 16278 1 548 . 1 1 54 54 VAL CA C 13 67.247 0.3 . 1 . . . . 54 V CA . 16278 1 549 . 1 1 54 54 VAL CB C 13 31.187 0.3 . 1 . . . . 54 V CB . 16278 1 550 . 1 1 54 54 VAL CG1 C 13 21.487 0.3 . 2 . . . . 54 V CG1 . 16278 1 551 . 1 1 54 54 VAL N N 15 119.761 0.3 . 1 . . . . 54 V N . 16278 1 552 . 1 1 55 55 ALA H H 1 8.372 0.03 . 1 . . . . 55 A H . 16278 1 553 . 1 1 55 55 ALA HA H 1 3.815 0.03 . 1 . . . . 55 A HA . 16278 1 554 . 1 1 55 55 ALA HB1 H 1 1.47 0.03 . 1 . . . . 55 A HB . 16278 1 555 . 1 1 55 55 ALA HB2 H 1 1.47 0.03 . 1 . . . . 55 A HB . 16278 1 556 . 1 1 55 55 ALA HB3 H 1 1.47 0.03 . 1 . . . . 55 A HB . 16278 1 557 . 1 1 55 55 ALA CA C 13 55.957 0.3 . 1 . . . . 55 A CA . 16278 1 558 . 1 1 55 55 ALA CB C 13 17.737 0.3 . 1 . . . . 55 A CB . 16278 1 559 . 1 1 55 55 ALA N N 15 120.23 0.3 . 1 . . . . 55 A N . 16278 1 560 . 1 1 56 56 GLN H H 1 7.555 0.03 . 1 . . . . 56 Q H . 16278 1 561 . 1 1 56 56 GLN HA H 1 4.104 0.03 . 1 . . . . 56 Q HA . 16278 1 562 . 1 1 56 56 GLN HB2 H 1 2.344 0.03 . 2 . . . . 56 Q HB2 . 16278 1 563 . 1 1 56 56 GLN HB3 H 1 2.284 0.03 . 2 . . . . 56 Q HB3 . 16278 1 564 . 1 1 56 56 GLN HG2 H 1 2.586 0.03 . 2 . . . . 56 Q HG . 16278 1 565 . 1 1 56 56 GLN HG3 H 1 2.586 0.03 . 2 . . . . 56 Q HG . 16278 1 566 . 1 1 56 56 GLN CA C 13 58.457 0.3 . 1 . . . . 56 Q CA . 16278 1 567 . 1 1 56 56 GLN CB C 13 28.117 0.3 . 1 . . . . 56 Q CB . 16278 1 568 . 1 1 56 56 GLN CG C 13 33.923 0.3 . 1 . . . . 56 Q CG . 16278 1 569 . 1 1 56 56 GLN N N 15 116.594 0.3 . 1 . . . . 56 Q N . 16278 1 570 . 1 1 57 57 ARG H H 1 8.471 0.03 . 1 . . . . 57 R H . 16278 1 571 . 1 1 57 57 ARG HA H 1 4.004 0.03 . 1 . . . . 57 R HA . 16278 1 572 . 1 1 57 57 ARG HB2 H 1 1.861 0.03 . 2 . . . . 57 R HB . 16278 1 573 . 1 1 57 57 ARG HB3 H 1 1.861 0.03 . 2 . . . . 57 R HB . 16278 1 574 . 1 1 57 57 ARG HD2 H 1 2.77 0.03 . 2 . . . . 57 R HD2 . 16278 1 575 . 1 1 57 57 ARG HD3 H 1 3.204 0.03 . 2 . . . . 57 R HD3 . 16278 1 576 . 1 1 57 57 ARG HG2 H 1 1.874 0.03 . 2 . . . . 57 R HG . 16278 1 577 . 1 1 57 57 ARG HG3 H 1 1.874 0.03 . 2 . . . . 57 R HG . 16278 1 578 . 1 1 57 57 ARG CA C 13 58.517 0.3 . 1 . . . . 57 R CA . 16278 1 579 . 1 1 57 57 ARG CB C 13 29.587 0.3 . 1 . . . . 57 R CB . 16278 1 580 . 1 1 57 57 ARG CD C 13 43.117 0.3 . 1 . . . . 57 R CD . 16278 1 581 . 1 1 57 57 ARG CG C 13 28.807 0.3 . 1 . . . . 57 R CG . 16278 1 582 . 1 1 57 57 ARG N N 15 120.993 0.3 . 1 . . . . 57 R N . 16278 1 583 . 1 1 58 58 LEU H H 1 8.165 0.03 . 1 . . . . 58 L H . 16278 1 584 . 1 1 58 58 LEU HA H 1 4.18 0.03 . 1 . . . . 58 L HA . 16278 1 585 . 1 1 58 58 LEU HB2 H 1 1.5 0.03 . 2 . . . . 58 L HB . 16278 1 586 . 1 1 58 58 LEU HB3 H 1 1.5 0.03 . 2 . . . . 58 L HB . 16278 1 587 . 1 1 58 58 LEU HD11 H 1 0.617 0.03 . 2 . . . . 58 L HD1 . 16278 1 588 . 1 1 58 58 LEU HD12 H 1 0.617 0.03 . 2 . . . . 58 L HD1 . 16278 1 589 . 1 1 58 58 LEU HD13 H 1 0.617 0.03 . 2 . . . . 58 L HD1 . 16278 1 590 . 1 1 58 58 LEU HD21 H 1 0.699 0.03 . 2 . . . . 58 L HD2 . 16278 1 591 . 1 1 58 58 LEU HD22 H 1 0.699 0.03 . 2 . . . . 58 L HD2 . 16278 1 592 . 1 1 58 58 LEU HD23 H 1 0.699 0.03 . 2 . . . . 58 L HD2 . 16278 1 593 . 1 1 58 58 LEU HG H 1 1.653 0.03 . 1 . . . . 58 L HG . 16278 1 594 . 1 1 58 58 LEU CA C 13 54.433 0.3 . 1 . . . . 58 L CA . 16278 1 595 . 1 1 58 58 LEU CB C 13 41.911 0.3 . 1 . . . . 58 L CB . 16278 1 596 . 1 1 58 58 LEU CD1 C 13 25.657 0.3 . 2 . . . . 58 L CD1 . 16278 1 597 . 1 1 58 58 LEU CD2 C 13 22.147 0.3 . 2 . . . . 58 L CD2 . 16278 1 598 . 1 1 58 58 LEU CG C 13 26.757 0.3 . 1 . . . . 58 L CG . 16278 1 599 . 1 1 58 58 LEU N N 15 117.184 0.3 . 1 . . . . 58 L N . 16278 1 600 . 1 1 59 59 ASN H H 1 7.917 0.03 . 1 . . . . 59 N H . 16278 1 601 . 1 1 59 59 ASN HA H 1 4.264 0.03 . 1 . . . . 59 N HA . 16278 1 602 . 1 1 59 59 ASN HB2 H 1 3.135 0.03 . 2 . . . . 59 N HB2 . 16278 1 603 . 1 1 59 59 ASN HB3 H 1 2.576 0.03 . 2 . . . . 59 N HB3 . 16278 1 604 . 1 1 59 59 ASN CA C 13 53.53 0.3 . 1 . . . . 59 N CA . 16278 1 605 . 1 1 59 59 ASN CB C 13 37.006 0.3 . 1 . . . . 59 N CB . 16278 1 606 . 1 1 59 59 ASN N N 15 118.145 0.3 . 1 . . . . 59 N N . 16278 1 607 . 1 1 60 60 MET H H 1 8.16 0.03 . 1 . . . . 60 M H . 16278 1 608 . 1 1 60 60 MET HA H 1 4.87 0.03 . 1 . . . . 60 M HA . 16278 1 609 . 1 1 60 60 MET HB2 H 1 1.382 0.03 . 2 . . . . 60 M HB2 . 16278 1 610 . 1 1 60 60 MET HB3 H 1 1.858 0.03 . 2 . . . . 60 M HB3 . 16278 1 611 . 1 1 60 60 MET HG2 H 1 2.374 0.03 . 2 . . . . 60 M HG2 . 16278 1 612 . 1 1 60 60 MET HG3 H 1 2.44 0.03 . 2 . . . . 60 M HG3 . 16278 1 613 . 1 1 60 60 MET CA C 13 52.647 0.3 . 1 . . . . 60 M CA . 16278 1 614 . 1 1 60 60 MET CB C 13 37.14 0.3 . 1 . . . . 60 M CB . 16278 1 615 . 1 1 60 60 MET CG C 13 31.204 0.3 . 1 . . . . 60 M CG . 16278 1 616 . 1 1 60 60 MET N N 15 117.399 0.3 . 1 . . . . 60 M N . 16278 1 617 . 1 1 61 61 PRO HA H 1 4.33 0.03 . 1 . . . . 61 P HA . 16278 1 618 . 1 1 61 61 PRO HB2 H 1 2.309 0.03 . 2 . . . . 61 P HB2 . 16278 1 619 . 1 1 61 61 PRO HB3 H 1 1.712 0.03 . 2 . . . . 61 P HB3 . 16278 1 620 . 1 1 61 61 PRO HD2 H 1 3.55 0.03 . 2 . . . . 61 P HD2 . 16278 1 621 . 1 1 61 61 PRO HD3 H 1 3.67 0.03 . 2 . . . . 61 P HD3 . 16278 1 622 . 1 1 61 61 PRO HG2 H 1 1.928 0.03 . 2 . . . . 61 P HG2 . 16278 1 623 . 1 1 61 61 PRO HG3 H 1 1.981 0.03 . 2 . . . . 61 P HG3 . 16278 1 624 . 1 1 61 61 PRO CA C 13 61.897 0.3 . 1 . . . . 61 P CA . 16278 1 625 . 1 1 61 61 PRO CB C 13 32.25 0.3 . 1 . . . . 61 P CB . 16278 1 626 . 1 1 61 61 PRO CD C 13 50.497 0.3 . 1 . . . . 61 P CD . 16278 1 627 . 1 1 61 61 PRO CG C 13 28.167 0.3 . 1 . . . . 61 P CG . 16278 1 628 . 1 1 62 62 ILE H H 1 8.715 0.03 . 1 . . . . 62 I H . 16278 1 629 . 1 1 62 62 ILE HA H 1 3.509 0.03 . 1 . . . . 62 I HA . 16278 1 630 . 1 1 62 62 ILE HB H 1 1.73 0.03 . 1 . . . . 62 I HB . 16278 1 631 . 1 1 62 62 ILE HD11 H 1 0.861 0.03 . 1 . . . . 62 I HD1 . 16278 1 632 . 1 1 62 62 ILE HD12 H 1 0.861 0.03 . 1 . . . . 62 I HD1 . 16278 1 633 . 1 1 62 62 ILE HD13 H 1 0.861 0.03 . 1 . . . . 62 I HD1 . 16278 1 634 . 1 1 62 62 ILE HG12 H 1 1.43 0.03 . 2 . . . . 62 I HG12 . 16278 1 635 . 1 1 62 62 ILE HG13 H 1 1.05 0.03 . 2 . . . . 62 I HG13 . 16278 1 636 . 1 1 62 62 ILE HG21 H 1 0.85 0.03 . 1 . . . . 62 I HG2 . 16278 1 637 . 1 1 62 62 ILE HG22 H 1 0.85 0.03 . 1 . . . . 62 I HG2 . 16278 1 638 . 1 1 62 62 ILE HG23 H 1 0.85 0.03 . 1 . . . . 62 I HG2 . 16278 1 639 . 1 1 62 62 ILE CA C 13 64.637 0.3 . 1 . . . . 62 I CA . 16278 1 640 . 1 1 62 62 ILE CB C 13 37.906 0.3 . 1 . . . . 62 I CB . 16278 1 641 . 1 1 62 62 ILE CD1 C 13 14.447 0.3 . 1 . . . . 62 I CD1 . 16278 1 642 . 1 1 62 62 ILE CG1 C 13 29.937 0.3 . 1 . . . . 62 I CG1 . 16278 1 643 . 1 1 62 62 ILE CG2 C 13 17.217 0.3 . 1 . . . . 62 I CG2 . 16278 1 644 . 1 1 62 62 ILE N N 15 124.801 0.3 . 1 . . . . 62 I N . 16278 1 645 . 1 1 63 63 GLN H H 1 8.832 0.03 . 1 . . . . 63 Q H . 16278 1 646 . 1 1 63 63 GLN HA H 1 3.715 0.03 . 1 . . . . 63 Q HA . 16278 1 647 . 1 1 63 63 GLN HB2 H 1 1.217 0.03 . 2 . . . . 63 Q HB2 . 16278 1 648 . 1 1 63 63 GLN HB3 H 1 1.024 0.03 . 2 . . . . 63 Q HB3 . 16278 1 649 . 1 1 63 63 GLN HG2 H 1 1.64 0.03 . 2 . . . . 63 Q HG2 . 16278 1 650 . 1 1 63 63 GLN HG3 H 1 1.85 0.03 . 2 . . . . 63 Q HG3 . 16278 1 651 . 1 1 63 63 GLN CA C 13 58.227 0.3 . 1 . . . . 63 Q CA . 16278 1 652 . 1 1 63 63 GLN CB C 13 26.717 0.3 . 1 . . . . 63 Q CB . 16278 1 653 . 1 1 63 63 GLN CG C 13 32.299 0.3 . 1 . . . . 63 Q CG . 16278 1 654 . 1 1 63 63 GLN N N 15 117.779 0.3 . 1 . . . . 63 Q N . 16278 1 655 . 1 1 64 64 ASP H H 1 6.941 0.03 . 1 . . . . 64 D H . 16278 1 656 . 1 1 64 64 ASP HA H 1 4.33 0.03 . 1 . . . . 64 D HA . 16278 1 657 . 1 1 64 64 ASP HB2 H 1 2.619 0.03 . 2 . . . . 64 D HB2 . 16278 1 658 . 1 1 64 64 ASP HB3 H 1 2.48 0.03 . 2 . . . . 64 D HB3 . 16278 1 659 . 1 1 64 64 ASP CA C 13 56.437 0.3 . 1 . . . . 64 D CA . 16278 1 660 . 1 1 64 64 ASP CB C 13 40.126 0.3 . 1 . . . . 64 D CB . 16278 1 661 . 1 1 64 64 ASP N N 15 118.398 0.3 . 1 . . . . 64 D N . 16278 1 662 . 1 1 65 65 VAL H H 1 7.612 0.03 . 1 . . . . 65 V H . 16278 1 663 . 1 1 65 65 VAL HA H 1 3.532 0.03 . 1 . . . . 65 V HA . 16278 1 664 . 1 1 65 65 VAL HB H 1 2.013 0.03 . 1 . . . . 65 V HB . 16278 1 665 . 1 1 65 65 VAL HG11 H 1 0.674 0.03 . 2 . . . . 65 V HG1 . 16278 1 666 . 1 1 65 65 VAL HG12 H 1 0.674 0.03 . 2 . . . . 65 V HG1 . 16278 1 667 . 1 1 65 65 VAL HG13 H 1 0.674 0.03 . 2 . . . . 65 V HG1 . 16278 1 668 . 1 1 65 65 VAL HG21 H 1 0.844 0.03 . 2 . . . . 65 V HG2 . 16278 1 669 . 1 1 65 65 VAL HG22 H 1 0.844 0.03 . 2 . . . . 65 V HG2 . 16278 1 670 . 1 1 65 65 VAL HG23 H 1 0.844 0.03 . 2 . . . . 65 V HG2 . 16278 1 671 . 1 1 65 65 VAL CA C 13 65.927 0.3 . 1 . . . . 65 V CA . 16278 1 672 . 1 1 65 65 VAL CB C 13 31.235 0.3 . 1 . . . . 65 V CB . 16278 1 673 . 1 1 65 65 VAL CG1 C 13 20.867 0.3 . 2 . . . . 65 V CG1 . 16278 1 674 . 1 1 65 65 VAL CG2 C 13 24.247 0.3 . 2 . . . . 65 V CG2 . 16278 1 675 . 1 1 65 65 VAL N N 15 123.537 0.3 . 1 . . . . 65 V N . 16278 1 676 . 1 1 66 66 VAL H H 1 8.515 0.03 . 1 . . . . 66 V H . 16278 1 677 . 1 1 66 66 VAL HA H 1 3.458 0.03 . 1 . . . . 66 V HA . 16278 1 678 . 1 1 66 66 VAL HB H 1 2.074 0.03 . 1 . . . . 66 V HB . 16278 1 679 . 1 1 66 66 VAL HG11 H 1 0.97 0.03 . 2 . . . . 66 V HG1 . 16278 1 680 . 1 1 66 66 VAL HG12 H 1 0.97 0.03 . 2 . . . . 66 V HG1 . 16278 1 681 . 1 1 66 66 VAL HG13 H 1 0.97 0.03 . 2 . . . . 66 V HG1 . 16278 1 682 . 1 1 66 66 VAL HG21 H 1 0.944 0.03 . 2 . . . . 66 V HG2 . 16278 1 683 . 1 1 66 66 VAL HG22 H 1 0.944 0.03 . 2 . . . . 66 V HG2 . 16278 1 684 . 1 1 66 66 VAL HG23 H 1 0.944 0.03 . 2 . . . . 66 V HG2 . 16278 1 685 . 1 1 66 66 VAL CA C 13 67.137 0.3 . 1 . . . . 66 V CA . 16278 1 686 . 1 1 66 66 VAL CB C 13 31.247 0.3 . 1 . . . . 66 V CB . 16278 1 687 . 1 1 66 66 VAL CG1 C 13 23.997 0.3 . 2 . . . . 66 V CG1 . 16278 1 688 . 1 1 66 66 VAL CG2 C 13 23.467 0.3 . 2 . . . . 66 V CG2 . 16278 1 689 . 1 1 66 66 VAL N N 15 120.28 0.3 . 1 . . . . 66 V N . 16278 1 690 . 1 1 67 67 LYS H H 1 7.842 0.03 . 1 . . . . 67 K H . 16278 1 691 . 1 1 67 67 LYS HA H 1 4.33 0.03 . 1 . . . . 67 K HA . 16278 1 692 . 1 1 67 67 LYS HB2 H 1 1.884 0.03 . 2 . . . . 67 K HB2 . 16278 1 693 . 1 1 67 67 LYS HB3 H 1 1.953 0.03 . 2 . . . . 67 K HB3 . 16278 1 694 . 1 1 67 67 LYS HD2 H 1 1.76 0.03 . 2 . . . . 67 K HD . 16278 1 695 . 1 1 67 67 LYS HD3 H 1 1.76 0.03 . 2 . . . . 67 K HD . 16278 1 696 . 1 1 67 67 LYS HE2 H 1 2.831 0.03 . 2 . . . . 67 K HE . 16278 1 697 . 1 1 67 67 LYS HE3 H 1 2.831 0.03 . 2 . . . . 67 K HE . 16278 1 698 . 1 1 67 67 LYS HG2 H 1 1.509 0.03 . 2 . . . . 67 K HG2 . 16278 1 699 . 1 1 67 67 LYS HG3 H 1 1.62 0.03 . 2 . . . . 67 K HG3 . 16278 1 700 . 1 1 67 67 LYS CA C 13 59.527 0.3 . 1 . . . . 67 K CA . 16278 1 701 . 1 1 67 67 LYS CB C 13 33.221 0.3 . 1 . . . . 67 K CB . 16278 1 702 . 1 1 67 67 LYS CD C 13 30.137 0.3 . 1 . . . . 67 K CD . 16278 1 703 . 1 1 67 67 LYS CE C 13 41.867 0.3 . 1 . . . . 67 K CE . 16278 1 704 . 1 1 67 67 LYS CG C 13 25.277 0.3 . 1 . . . . 67 K CG . 16278 1 705 . 1 1 67 67 LYS N N 15 121.344 0.3 . 1 . . . . 67 K N . 16278 1 706 . 1 1 68 68 ALA H H 1 7.828 0.03 . 1 . . . . 68 A H . 16278 1 707 . 1 1 68 68 ALA HA H 1 4.04 0.03 . 1 . . . . 68 A HA . 16278 1 708 . 1 1 68 68 ALA HB1 H 1 1.39 0.03 . 1 . . . . 68 A HB . 16278 1 709 . 1 1 68 68 ALA HB2 H 1 1.39 0.03 . 1 . . . . 68 A HB . 16278 1 710 . 1 1 68 68 ALA HB3 H 1 1.39 0.03 . 1 . . . . 68 A HB . 16278 1 711 . 1 1 68 68 ALA CA C 13 54.886 0.3 . 1 . . . . 68 A CA . 16278 1 712 . 1 1 68 68 ALA CB C 13 17.497 0.3 . 1 . . . . 68 A CB . 16278 1 713 . 1 1 68 68 ALA N N 15 122.313 0.3 . 1 . . . . 68 A N . 16278 1 714 . 1 1 69 69 PHE H H 1 8.992 0.03 . 1 . . . . 69 F H . 16278 1 715 . 1 1 69 69 PHE HA H 1 4.55 0.03 . 1 . . . . 69 F HA . 16278 1 716 . 1 1 69 69 PHE HB2 H 1 2.88 0.03 . 2 . . . . 69 F HB . 16278 1 717 . 1 1 69 69 PHE HB3 H 1 2.88 0.03 . 2 . . . . 69 F HB . 16278 1 718 . 1 1 69 69 PHE HD1 H 1 6.949 0.03 . 3 . . . . 69 F HD . 16278 1 719 . 1 1 69 69 PHE HD2 H 1 6.949 0.03 . 3 . . . . 69 F HD . 16278 1 720 . 1 1 69 69 PHE HE1 H 1 6.496 0.03 . 3 . . . . 69 F HE . 16278 1 721 . 1 1 69 69 PHE HE2 H 1 6.496 0.03 . 3 . . . . 69 F HE . 16278 1 722 . 1 1 69 69 PHE CA C 13 58.797 0.3 . 1 . . . . 69 F CA . 16278 1 723 . 1 1 69 69 PHE CB C 13 37.647 0.3 . 1 . . . . 69 F CB . 16278 1 724 . 1 1 69 69 PHE N N 15 120.044 0.3 . 1 . . . . 69 F N . 16278 1 725 . 1 1 70 70 GLY H H 1 8.504 0.03 . 1 . . . . 70 G H . 16278 1 726 . 1 1 70 70 GLY HA2 H 1 2.803 0.03 . 2 . . . . 70 G HA2 . 16278 1 727 . 1 1 70 70 GLY HA3 H 1 3.786 0.03 . 2 . . . . 70 G HA3 . 16278 1 728 . 1 1 70 70 GLY CA C 13 48.142 0.3 . 1 . . . . 70 G CA . 16278 1 729 . 1 1 70 70 GLY N N 15 107.38 0.3 . 1 . . . . 70 G N . 16278 1 730 . 1 1 71 71 GLN H H 1 7.449 0.03 . 1 . . . . 71 Q H . 16278 1 731 . 1 1 71 71 GLN HA H 1 3.64 0.03 . 1 . . . . 71 Q HA . 16278 1 732 . 1 1 71 71 GLN HB2 H 1 2.06 0.03 . 2 . . . . 71 Q HB2 . 16278 1 733 . 1 1 71 71 GLN HB3 H 1 1.94 0.03 . 2 . . . . 71 Q HB3 . 16278 1 734 . 1 1 71 71 GLN HG2 H 1 2.35 0.03 . 2 . . . . 71 Q HG2 . 16278 1 735 . 1 1 71 71 GLN HG3 H 1 2.13 0.03 . 2 . . . . 71 Q HG3 . 16278 1 736 . 1 1 71 71 GLN CA C 13 59.747 0.3 . 1 . . . . 71 Q CA . 16278 1 737 . 1 1 71 71 GLN CB C 13 28.087 0.3 . 1 . . . . 71 Q CB . 16278 1 738 . 1 1 71 71 GLN CG C 13 33.864 0.3 . 1 . . . . 71 Q CG . 16278 1 739 . 1 1 71 71 GLN N N 15 120.565 0.3 . 1 . . . . 71 Q N . 16278 1 740 . 1 1 72 72 PHE H H 1 7.586 0.03 . 1 . . . . 72 F H . 16278 1 741 . 1 1 72 72 PHE HA H 1 3.79 0.03 . 1 . . . . 72 F HA . 16278 1 742 . 1 1 72 72 PHE HB2 H 1 2.95 0.03 . 2 . . . . 72 F HB2 . 16278 1 743 . 1 1 72 72 PHE HB3 H 1 3.044 0.03 . 2 . . . . 72 F HB3 . 16278 1 744 . 1 1 72 72 PHE HD1 H 1 6.949 0.03 . 3 . . . . 72 F HD . 16278 1 745 . 1 1 72 72 PHE HD2 H 1 6.949 0.03 . 3 . . . . 72 F HD . 16278 1 746 . 1 1 72 72 PHE CA C 13 60.747 0.3 . 1 . . . . 72 F CA . 16278 1 747 . 1 1 72 72 PHE CB C 13 40.01 0.3 . 1 . . . . 72 F CB . 16278 1 748 . 1 1 72 72 PHE N N 15 121.98 0.3 . 1 . . . . 72 F N . 16278 1 749 . 1 1 73 73 LEU H H 1 9.109 0.03 . 1 . . . . 73 L H . 16278 1 750 . 1 1 73 73 LEU HA H 1 3.343 0.03 . 1 . . . . 73 L HA . 16278 1 751 . 1 1 73 73 LEU HB2 H 1 -0.076 0.03 . 2 . . . . 73 L HB2 . 16278 1 752 . 1 1 73 73 LEU HB3 H 1 0.614 0.03 . 2 . . . . 73 L HB3 . 16278 1 753 . 1 1 73 73 LEU HD11 H 1 -0.42 0.03 . 2 . . . . 73 L HD1 . 16278 1 754 . 1 1 73 73 LEU HD12 H 1 -0.42 0.03 . 2 . . . . 73 L HD1 . 16278 1 755 . 1 1 73 73 LEU HD13 H 1 -0.42 0.03 . 2 . . . . 73 L HD1 . 16278 1 756 . 1 1 73 73 LEU HD21 H 1 -1.24 0.03 . 2 . . . . 73 L HD2 . 16278 1 757 . 1 1 73 73 LEU HD22 H 1 -1.24 0.03 . 2 . . . . 73 L HD2 . 16278 1 758 . 1 1 73 73 LEU HD23 H 1 -1.24 0.03 . 2 . . . . 73 L HD2 . 16278 1 759 . 1 1 73 73 LEU HG H 1 -0.546 0.03 . 1 . . . . 73 L HG . 16278 1 760 . 1 1 73 73 LEU CA C 13 56.117 0.3 . 1 . . . . 73 L CA . 16278 1 761 . 1 1 73 73 LEU CB C 13 39.774 0.3 . 1 . . . . 73 L CB . 16278 1 762 . 1 1 73 73 LEU CD1 C 13 22.057 0.3 . 2 . . . . 73 L CD1 . 16278 1 763 . 1 1 73 73 LEU CD2 C 13 23.687 0.3 . 2 . . . . 73 L CD2 . 16278 1 764 . 1 1 73 73 LEU CG C 13 25.167 0.3 . 1 . . . . 73 L CG . 16278 1 765 . 1 1 73 73 LEU N N 15 121.794 0.3 . 1 . . . . 73 L N . 16278 1 766 . 1 1 74 74 PHE H H 1 7.33 0.03 . 1 . . . . 74 F H . 16278 1 767 . 1 1 74 74 PHE HA H 1 4.376 0.03 . 1 . . . . 74 F HA . 16278 1 768 . 1 1 74 74 PHE HB2 H 1 2.683 0.03 . 2 . . . . 74 F HB . 16278 1 769 . 1 1 74 74 PHE HB3 H 1 2.683 0.03 . 2 . . . . 74 F HB . 16278 1 770 . 1 1 74 74 PHE HD1 H 1 6.956 0.03 . 3 . . . . 74 F HD . 16278 1 771 . 1 1 74 74 PHE HD2 H 1 6.956 0.03 . 3 . . . . 74 F HD . 16278 1 772 . 1 1 74 74 PHE CA C 13 63.427 0.3 . 1 . . . . 74 F CA . 16278 1 773 . 1 1 74 74 PHE CB C 13 39.23 0.3 . 1 . . . . 74 F CB . 16278 1 774 . 1 1 74 74 PHE N N 15 118.238 0.3 . 1 . . . . 74 F N . 16278 1 775 . 1 1 75 75 ASN H H 1 6.813 0.03 . 1 . . . . 75 N H . 16278 1 776 . 1 1 75 75 ASN HA H 1 4.108 0.03 . 1 . . . . 75 N HA . 16278 1 777 . 1 1 75 75 ASN HB2 H 1 2.56 0.03 . 2 . . . . 75 N HB2 . 16278 1 778 . 1 1 75 75 ASN HB3 H 1 2.47 0.03 . 2 . . . . 75 N HB3 . 16278 1 779 . 1 1 75 75 ASN CA C 13 56.012 0.3 . 1 . . . . 75 N CA . 16278 1 780 . 1 1 75 75 ASN CB C 13 37.941 0.3 . 1 . . . . 75 N CB . 16278 1 781 . 1 1 75 75 ASN N N 15 114.678 0.3 . 1 . . . . 75 N N . 16278 1 782 . 1 1 76 76 GLY H H 1 7.969 0.03 . 1 . . . . 76 G H . 16278 1 783 . 1 1 76 76 GLY HA2 H 1 3.137 0.03 . 2 . . . . 76 G HA2 . 16278 1 784 . 1 1 76 76 GLY HA3 H 1 3.493 0.03 . 2 . . . . 76 G HA3 . 16278 1 785 . 1 1 76 76 GLY CA C 13 46.682 0.3 . 1 . . . . 76 G CA . 16278 1 786 . 1 1 76 76 GLY N N 15 108.604 0.3 . 1 . . . . 76 G N . 16278 1 787 . 1 1 77 77 LEU H H 1 8.048 0.03 . 1 . . . . 77 L H . 16278 1 788 . 1 1 77 77 LEU HA H 1 3.764 0.03 . 1 . . . . 77 L HA . 16278 1 789 . 1 1 77 77 LEU HB2 H 1 0.814 0.03 . 2 . . . . 77 L HB2 . 16278 1 790 . 1 1 77 77 LEU HB3 H 1 0.714 0.03 . 2 . . . . 77 L HB3 . 16278 1 791 . 1 1 77 77 LEU HD11 H 1 -2.254 0.03 . 2 . . . . 77 L HD1 . 16278 1 792 . 1 1 77 77 LEU HD12 H 1 -2.254 0.03 . 2 . . . . 77 L HD1 . 16278 1 793 . 1 1 77 77 LEU HD13 H 1 -2.254 0.03 . 2 . . . . 77 L HD1 . 16278 1 794 . 1 1 77 77 LEU HD21 H 1 0.154 0.03 . 2 . . . . 77 L HD2 . 16278 1 795 . 1 1 77 77 LEU HD22 H 1 0.154 0.03 . 2 . . . . 77 L HD2 . 16278 1 796 . 1 1 77 77 LEU HD23 H 1 0.154 0.03 . 2 . . . . 77 L HD2 . 16278 1 797 . 1 1 77 77 LEU HG H 1 0.532 0.03 . 1 . . . . 77 L HG . 16278 1 798 . 1 1 77 77 LEU CA C 13 57.007 0.3 . 1 . . . . 77 L CA . 16278 1 799 . 1 1 77 77 LEU CB C 13 40.484 0.3 . 1 . . . . 77 L CB . 16278 1 800 . 1 1 77 77 LEU CD1 C 13 23.647 0.3 . 2 . . . . 77 L CD1 . 16278 1 801 . 1 1 77 77 LEU CD2 C 13 21.507 0.3 . 2 . . . . 77 L CD2 . 16278 1 802 . 1 1 77 77 LEU CG C 13 25.577 0.3 . 1 . . . . 77 L CG . 16278 1 803 . 1 1 77 77 LEU N N 15 123.22 0.3 . 1 . . . . 77 L N . 16278 1 804 . 1 1 78 78 ALA H H 1 8.317 0.03 . 1 . . . . 78 A H . 16278 1 805 . 1 1 78 78 ALA HA H 1 3.604 0.03 . 1 . . . . 78 A HA . 16278 1 806 . 1 1 78 78 ALA HB1 H 1 0.927 0.03 . 1 . . . . 78 A HB . 16278 1 807 . 1 1 78 78 ALA HB2 H 1 0.927 0.03 . 1 . . . . 78 A HB . 16278 1 808 . 1 1 78 78 ALA HB3 H 1 0.927 0.03 . 1 . . . . 78 A HB . 16278 1 809 . 1 1 78 78 ALA CA C 13 54.683 0.3 . 1 . . . . 78 A CA . 16278 1 810 . 1 1 78 78 ALA CB C 13 17.547 0.3 . 1 . . . . 78 A CB . 16278 1 811 . 1 1 78 78 ALA N N 15 121.56 0.3 . 1 . . . . 78 A N . 16278 1 812 . 1 1 79 79 SER H H 1 7.511 0.03 . 1 . . . . 79 S H . 16278 1 813 . 1 1 79 79 SER HA H 1 4.09 0.03 . 1 . . . . 79 S HA . 16278 1 814 . 1 1 79 79 SER HB2 H 1 3.76 0.03 . 2 . . . . 79 S HB . 16278 1 815 . 1 1 79 79 SER HB3 H 1 3.76 0.03 . 2 . . . . 79 S HB . 16278 1 816 . 1 1 79 79 SER CA C 13 59.837 0.3 . 1 . . . . 79 S CA . 16278 1 817 . 1 1 79 79 SER CB C 13 62.537 0.3 . 1 . . . . 79 S CB . 16278 1 818 . 1 1 79 79 SER N N 15 109.536 0.3 . 1 . . . . 79 S N . 16278 1 819 . 1 1 80 80 ARG H H 1 6.93 0.03 . 1 . . . . 80 R H . 16278 1 820 . 1 1 80 80 ARG HA H 1 4.054 0.03 . 1 . . . . 80 R HA . 16278 1 821 . 1 1 80 80 ARG HB2 H 1 1.26 0.03 . 2 . . . . 80 R HB . 16278 1 822 . 1 1 80 80 ARG HB3 H 1 1.26 0.03 . 2 . . . . 80 R HB . 16278 1 823 . 1 1 80 80 ARG HD2 H 1 2.926 0.03 . 2 . . . . 80 R HD2 . 16278 1 824 . 1 1 80 80 ARG HD3 H 1 2.619 0.03 . 2 . . . . 80 R HD3 . 16278 1 825 . 1 1 80 80 ARG HG2 H 1 1.327 0.03 . 2 . . . . 80 R HG2 . 16278 1 826 . 1 1 80 80 ARG HG3 H 1 1.57 0.03 . 2 . . . . 80 R HG3 . 16278 1 827 . 1 1 80 80 ARG CA C 13 57.067 0.3 . 1 . . . . 80 R CA . 16278 1 828 . 1 1 80 80 ARG CB C 13 31.309 0.3 . 1 . . . . 80 R CB . 16278 1 829 . 1 1 80 80 ARG CD C 13 43.396 0.3 . 1 . . . . 80 R CD . 16278 1 830 . 1 1 80 80 ARG CG C 13 28.407 0.3 . 1 . . . . 80 R CG . 16278 1 831 . 1 1 80 80 ARG N N 15 120.108 0.3 . 1 . . . . 80 R N . 16278 1 832 . 1 1 81 81 HIS H H 1 8.342 0.03 . 1 . . . . 81 H H . 16278 1 833 . 1 1 81 81 HIS HA H 1 5.305 0.03 . 1 . . . . 81 H HA . 16278 1 834 . 1 1 81 81 HIS HB2 H 1 3.298 0.03 . 2 . . . . 81 H HB2 . 16278 1 835 . 1 1 81 81 HIS HB3 H 1 3.391 0.03 . 2 . . . . 81 H HB3 . 16278 1 836 . 1 1 81 81 HIS CA C 13 53.089 0.3 . 1 . . . . 81 H CA . 16278 1 837 . 1 1 81 81 HIS CB C 13 28.297 0.3 . 1 . . . . 81 H CB . 16278 1 838 . 1 1 81 81 HIS N N 15 119.511 0.3 . 1 . . . . 81 H N . 16278 1 839 . 1 1 82 82 THR H H 1 7.871 0.03 . 1 . . . . 82 T H . 16278 1 840 . 1 1 82 82 THR HA H 1 4.044 0.03 . 1 . . . . 82 T HA . 16278 1 841 . 1 1 82 82 THR HB H 1 4.084 0.03 . 1 . . . . 82 T HB . 16278 1 842 . 1 1 82 82 THR HG21 H 1 1.33 0.03 . 1 . . . . 82 T HG2 . 16278 1 843 . 1 1 82 82 THR HG22 H 1 1.33 0.03 . 1 . . . . 82 T HG2 . 16278 1 844 . 1 1 82 82 THR HG23 H 1 1.33 0.03 . 1 . . . . 82 T HG2 . 16278 1 845 . 1 1 82 82 THR CA C 13 65.677 0.3 . 1 . . . . 82 T CA . 16278 1 846 . 1 1 82 82 THR CB C 13 68.587 0.3 . 1 . . . . 82 T CB . 16278 1 847 . 1 1 82 82 THR CG2 C 13 22.437 0.3 . 1 . . . . 82 T CG2 . 16278 1 848 . 1 1 82 82 THR N N 15 118.188 0.3 . 1 . . . . 82 T N . 16278 1 849 . 1 1 83 83 ASP H H 1 8.857 0.03 . 1 . . . . 83 D H . 16278 1 850 . 1 1 83 83 ASP HA H 1 4.323 0.03 . 1 . . . . 83 D HA . 16278 1 851 . 1 1 83 83 ASP HB2 H 1 2.604 0.03 . 2 . . . . 83 D HB2 . 16278 1 852 . 1 1 83 83 ASP HB3 H 1 2.71 0.03 . 2 . . . . 83 D HB3 . 16278 1 853 . 1 1 83 83 ASP CA C 13 55.942 0.3 . 1 . . . . 83 D CA . 16278 1 854 . 1 1 83 83 ASP CB C 13 39.623 0.3 . 1 . . . . 83 D CB . 16278 1 855 . 1 1 83 83 ASP N N 15 116.749 0.3 . 1 . . . . 83 D N . 16278 1 856 . 1 1 84 84 VAL H H 1 7.667 0.03 . 1 . . . . 84 V H . 16278 1 857 . 1 1 84 84 VAL HA H 1 3.744 0.03 . 1 . . . . 84 V HA . 16278 1 858 . 1 1 84 84 VAL HB H 1 2.555 0.03 . 1 . . . . 84 V HB . 16278 1 859 . 1 1 84 84 VAL HG11 H 1 1.18 0.03 . 2 . . . . 84 V HG1 . 16278 1 860 . 1 1 84 84 VAL HG12 H 1 1.18 0.03 . 2 . . . . 84 V HG1 . 16278 1 861 . 1 1 84 84 VAL HG13 H 1 1.18 0.03 . 2 . . . . 84 V HG1 . 16278 1 862 . 1 1 84 84 VAL HG21 H 1 1.2 0.03 . 2 . . . . 84 V HG2 . 16278 1 863 . 1 1 84 84 VAL HG22 H 1 1.2 0.03 . 2 . . . . 84 V HG2 . 16278 1 864 . 1 1 84 84 VAL HG23 H 1 1.2 0.03 . 2 . . . . 84 V HG2 . 16278 1 865 . 1 1 84 84 VAL CA C 13 65.397 0.3 . 1 . . . . 84 V CA . 16278 1 866 . 1 1 84 84 VAL CB C 13 32.214 0.3 . 1 . . . . 84 V CB . 16278 1 867 . 1 1 84 84 VAL CG1 C 13 23.067 0.3 . 2 . . . . 84 V CG1 . 16278 1 868 . 1 1 84 84 VAL CG2 C 13 22.617 0.3 . 2 . . . . 84 V CG2 . 16278 1 869 . 1 1 84 84 VAL N N 15 118.43 0.3 . 1 . . . . 84 V N . 16278 1 870 . 1 1 85 85 VAL H H 1 7.108 0.03 . 1 . . . . 85 V H . 16278 1 871 . 1 1 85 85 VAL HA H 1 4.11 0.03 . 1 . . . . 85 V HA . 16278 1 872 . 1 1 85 85 VAL HB H 1 2.23 0.03 . 1 . . . . 85 V HB . 16278 1 873 . 1 1 85 85 VAL HG11 H 1 1.04 0.03 . 1 . . . . 85 V HG . 16278 1 874 . 1 1 85 85 VAL HG12 H 1 1.04 0.03 . 1 . . . . 85 V HG . 16278 1 875 . 1 1 85 85 VAL HG13 H 1 1.04 0.03 . 1 . . . . 85 V HG . 16278 1 876 . 1 1 85 85 VAL HG21 H 1 1.04 0.03 . 1 . . . . 85 V HG . 16278 1 877 . 1 1 85 85 VAL HG22 H 1 1.04 0.03 . 1 . . . . 85 V HG . 16278 1 878 . 1 1 85 85 VAL HG23 H 1 1.04 0.03 . 1 . . . . 85 V HG . 16278 1 879 . 1 1 85 85 VAL CA C 13 66.207 0.3 . 1 . . . . 85 V CA . 16278 1 880 . 1 1 85 85 VAL CB C 13 31.916 0.3 . 1 . . . . 85 V CB . 16278 1 881 . 1 1 85 85 VAL CG1 C 13 22.277 0.3 . 2 . . . . 85 V CG1 . 16278 1 882 . 1 1 85 85 VAL N N 15 115.094 0.3 . 1 . . . . 85 V N . 16278 1 883 . 1 1 86 86 ASP H H 1 8.557 0.03 . 1 . . . . 86 D H . 16278 1 884 . 1 1 86 86 ASP HA H 1 4.8 0.03 . 1 . . . . 86 D HA . 16278 1 885 . 1 1 86 86 ASP HB2 H 1 2.762 0.03 . 2 . . . . 86 D HB . 16278 1 886 . 1 1 86 86 ASP HB3 H 1 2.762 0.03 . 2 . . . . 86 D HB . 16278 1 887 . 1 1 86 86 ASP CA C 13 55.652 0.3 . 1 . . . . 86 D CA . 16278 1 888 . 1 1 86 86 ASP CB C 13 39.964 0.3 . 1 . . . . 86 D CB . 16278 1 889 . 1 1 86 86 ASP N N 15 117.652 0.3 . 1 . . . . 86 D N . 16278 1 890 . 1 1 87 87 LYS H H 1 7.12 0.03 . 1 . . . . 87 K H . 16278 1 891 . 1 1 87 87 LYS HA H 1 3.9 0.03 . 1 . . . . 87 K HA . 16278 1 892 . 1 1 87 87 LYS HB2 H 1 1.26 0.03 . 2 . . . . 87 K HB . 16278 1 893 . 1 1 87 87 LYS HB3 H 1 1.26 0.03 . 2 . . . . 87 K HB . 16278 1 894 . 1 1 87 87 LYS HD2 H 1 1.45 0.03 . 2 . . . . 87 K HD2 . 16278 1 895 . 1 1 87 87 LYS HD3 H 1 1.35 0.03 . 2 . . . . 87 K HD3 . 16278 1 896 . 1 1 87 87 LYS HE2 H 1 2.844 0.03 . 2 . . . . 87 K HE . 16278 1 897 . 1 1 87 87 LYS HE3 H 1 2.844 0.03 . 2 . . . . 87 K HE . 16278 1 898 . 1 1 87 87 LYS HG2 H 1 1.54 0.03 . 2 . . . . 87 K HG2 . 16278 1 899 . 1 1 87 87 LYS HG3 H 1 1.3 0.03 . 2 . . . . 87 K HG3 . 16278 1 900 . 1 1 87 87 LYS CA C 13 57.167 0.3 . 1 . . . . 87 K CA . 16278 1 901 . 1 1 87 87 LYS CB C 13 31.69 0.3 . 1 . . . . 87 K CB . 16278 1 902 . 1 1 87 87 LYS CD C 13 29.207 0.3 . 1 . . . . 87 K CD . 16278 1 903 . 1 1 87 87 LYS CE C 13 41.807 0.3 . 1 . . . . 87 K CE . 16278 1 904 . 1 1 87 87 LYS CG C 13 24.997 0.3 . 1 . . . . 87 K CG . 16278 1 905 . 1 1 87 87 LYS N N 15 117.652 0.3 . 1 . . . . 87 K N . 16278 1 906 . 1 1 88 88 PHE H H 1 7.735 0.03 . 1 . . . . 88 F H . 16278 1 907 . 1 1 88 88 PHE HA H 1 4.76 0.03 . 1 . . . . 88 F HA . 16278 1 908 . 1 1 88 88 PHE HB2 H 1 3.213 0.03 . 2 . . . . 88 F HB . 16278 1 909 . 1 1 88 88 PHE HB3 H 1 3.213 0.03 . 2 . . . . 88 F HB . 16278 1 910 . 1 1 88 88 PHE HD1 H 1 7.442 0.03 . 3 . . . . 88 F HD . 16278 1 911 . 1 1 88 88 PHE HD2 H 1 7.442 0.03 . 3 . . . . 88 F HD . 16278 1 912 . 1 1 88 88 PHE CA C 13 56.577 0.3 . 1 . . . . 88 F CA . 16278 1 913 . 1 1 88 88 PHE CB C 13 41.576 0.3 . 1 . . . . 88 F CB . 16278 1 914 . 1 1 88 88 PHE N N 15 117.418 0.3 . 1 . . . . 88 F N . 16278 1 915 . 1 1 89 89 ASP H H 1 9.026 0.03 . 1 . . . . 89 D H . 16278 1 916 . 1 1 89 89 ASP HA H 1 4.84 0.03 . 1 . . . . 89 D HA . 16278 1 917 . 1 1 89 89 ASP HB2 H 1 2.795 0.03 . 2 . . . . 89 D HB2 . 16278 1 918 . 1 1 89 89 ASP HB3 H 1 2.617 0.03 . 2 . . . . 89 D HB3 . 16278 1 919 . 1 1 89 89 ASP CA C 13 54.595 0.3 . 1 . . . . 89 D CA . 16278 1 920 . 1 1 89 89 ASP CB C 13 42.203 0.3 . 1 . . . . 89 D CB . 16278 1 921 . 1 1 89 89 ASP N N 15 119.699 0.3 . 1 . . . . 89 D N . 16278 1 922 . 1 1 90 90 ASP H H 1 7.337 0.03 . 1 . . . . 90 D H . 16278 1 923 . 1 1 90 90 ASP HA H 1 4.09 0.03 . 1 . . . . 90 D HA . 16278 1 924 . 1 1 90 90 ASP HB2 H 1 2.809 0.03 . 2 . . . . 90 D HB2 . 16278 1 925 . 1 1 90 90 ASP HB3 H 1 2.964 0.03 . 2 . . . . 90 D HB3 . 16278 1 926 . 1 1 90 90 ASP CA C 13 51.844 0.3 . 1 . . . . 90 D CA . 16278 1 927 . 1 1 90 90 ASP CB C 13 42.383 0.3 . 1 . . . . 90 D CB . 16278 1 928 . 1 1 90 90 ASP N N 15 114.222 0.3 . 1 . . . . 90 D N . 16278 1 929 . 1 1 91 91 PHE H H 1 8.393 0.03 . 1 . . . . 91 F H . 16278 1 930 . 1 1 91 91 PHE HA H 1 3.5 0.03 . 1 . . . . 91 F HA . 16278 1 931 . 1 1 91 91 PHE HB2 H 1 2.78 0.03 . 2 . . . . 91 F HB2 . 16278 1 932 . 1 1 91 91 PHE HB3 H 1 2.928 0.03 . 2 . . . . 91 F HB3 . 16278 1 933 . 1 1 91 91 PHE HD1 H 1 6.869 0.03 . 3 . . . . 91 F HD . 16278 1 934 . 1 1 91 91 PHE HD2 H 1 6.869 0.03 . 3 . . . . 91 F HD . 16278 1 935 . 1 1 91 91 PHE HE1 H 1 7.326 0.03 . 3 . . . . 91 F HE . 16278 1 936 . 1 1 91 91 PHE HE2 H 1 7.326 0.03 . 3 . . . . 91 F HE . 16278 1 937 . 1 1 91 91 PHE CA C 13 60.877 0.3 . 1 . . . . 91 F CA . 16278 1 938 . 1 1 91 91 PHE CB C 13 39.932 0.3 . 1 . . . . 91 F CB . 16278 1 939 . 1 1 91 91 PHE N N 15 118.44 0.3 . 1 . . . . 91 F N . 16278 1 940 . 1 1 92 92 THR H H 1 8.145 0.03 . 1 . . . . 92 T H . 16278 1 941 . 1 1 92 92 THR HA H 1 3.22 0.03 . 1 . . . . 92 T HA . 16278 1 942 . 1 1 92 92 THR HB H 1 3.967 0.03 . 1 . . . . 92 T HB . 16278 1 943 . 1 1 92 92 THR HG21 H 1 1.04 0.03 . 1 . . . . 92 T HG2 . 16278 1 944 . 1 1 92 92 THR HG22 H 1 1.04 0.03 . 1 . . . . 92 T HG2 . 16278 1 945 . 1 1 92 92 THR HG23 H 1 1.04 0.03 . 1 . . . . 92 T HG2 . 16278 1 946 . 1 1 92 92 THR CA C 13 67.397 0.3 . 1 . . . . 92 T CA . 16278 1 947 . 1 1 92 92 THR CB C 13 67.467 0.3 . 1 . . . . 92 T CB . 16278 1 948 . 1 1 92 92 THR CG2 C 13 21.827 0.3 . 1 . . . . 92 T CG2 . 16278 1 949 . 1 1 92 92 THR N N 15 115.829 0.3 . 1 . . . . 92 T N . 16278 1 950 . 1 1 93 93 SER H H 1 8.42 0.03 . 1 . . . . 93 S H . 16278 1 951 . 1 1 93 93 SER HA H 1 4.04 0.03 . 1 . . . . 93 S HA . 16278 1 952 . 1 1 93 93 SER HB2 H 1 4.038 0.03 . 2 . . . . 93 S HB . 16278 1 953 . 1 1 93 93 SER HB3 H 1 4.038 0.03 . 2 . . . . 93 S HB . 16278 1 954 . 1 1 93 93 SER CA C 13 62.677 0.3 . 1 . . . . 93 S CA . 16278 1 955 . 1 1 93 93 SER CB C 13 61.897 0.3 . 1 . . . . 93 S CB . 16278 1 956 . 1 1 93 93 SER N N 15 116.019 0.3 . 1 . . . . 93 S N . 16278 1 957 . 1 1 94 94 LEU H H 1 7.07 0.03 . 1 . . . . 94 L H . 16278 1 958 . 1 1 94 94 LEU HA H 1 2.266 0.03 . 1 . . . . 94 L HA . 16278 1 959 . 1 1 94 94 LEU HB2 H 1 1.271 0.03 . 2 . . . . 94 L HB2 . 16278 1 960 . 1 1 94 94 LEU HB3 H 1 1.56 0.03 . 2 . . . . 94 L HB3 . 16278 1 961 . 1 1 94 94 LEU HD11 H 1 0.965 0.03 . 1 . . . . 94 L HD . 16278 1 962 . 1 1 94 94 LEU HD12 H 1 0.965 0.03 . 1 . . . . 94 L HD . 16278 1 963 . 1 1 94 94 LEU HD13 H 1 0.965 0.03 . 1 . . . . 94 L HD . 16278 1 964 . 1 1 94 94 LEU HD21 H 1 0.965 0.03 . 1 . . . . 94 L HD . 16278 1 965 . 1 1 94 94 LEU HD22 H 1 0.965 0.03 . 1 . . . . 94 L HD . 16278 1 966 . 1 1 94 94 LEU HD23 H 1 0.965 0.03 . 1 . . . . 94 L HD . 16278 1 967 . 1 1 94 94 LEU HG H 1 1.417 0.03 . 1 . . . . 94 L HG . 16278 1 968 . 1 1 94 94 LEU CA C 13 59.067 0.3 . 1 . . . . 94 L CA . 16278 1 969 . 1 1 94 94 LEU CB C 13 40.514 0.3 . 1 . . . . 94 L CB . 16278 1 970 . 1 1 94 94 LEU CD1 C 13 25.897 0.3 . 2 . . . . 94 L CD1 . 16278 1 971 . 1 1 94 94 LEU CG C 13 28.287 0.3 . 1 . . . . 94 L CG . 16278 1 972 . 1 1 94 94 LEU N N 15 123.331 0.3 . 1 . . . . 94 L N . 16278 1 973 . 1 1 95 95 VAL H H 1 7.721 0.03 . 1 . . . . 95 V H . 16278 1 974 . 1 1 95 95 VAL HA H 1 3.098 0.03 . 1 . . . . 95 V HA . 16278 1 975 . 1 1 95 95 VAL HB H 1 1.558 0.03 . 1 . . . . 95 V HB . 16278 1 976 . 1 1 95 95 VAL HG11 H 1 0.574 0.03 . 2 . . . . 95 V HG1 . 16278 1 977 . 1 1 95 95 VAL HG12 H 1 0.574 0.03 . 2 . . . . 95 V HG1 . 16278 1 978 . 1 1 95 95 VAL HG13 H 1 0.574 0.03 . 2 . . . . 95 V HG1 . 16278 1 979 . 1 1 95 95 VAL HG21 H 1 0.098 0.03 . 2 . . . . 95 V HG2 . 16278 1 980 . 1 1 95 95 VAL HG22 H 1 0.098 0.03 . 2 . . . . 95 V HG2 . 16278 1 981 . 1 1 95 95 VAL HG23 H 1 0.098 0.03 . 2 . . . . 95 V HG2 . 16278 1 982 . 1 1 95 95 VAL CA C 13 65.767 0.3 . 1 . . . . 95 V CA . 16278 1 983 . 1 1 95 95 VAL CB C 13 31.177 0.3 . 1 . . . . 95 V CB . 16278 1 984 . 1 1 95 95 VAL CG1 C 13 23.157 0.3 . 2 . . . . 95 V CG1 . 16278 1 985 . 1 1 95 95 VAL CG2 C 13 23.267 0.3 . 2 . . . . 95 V CG2 . 16278 1 986 . 1 1 95 95 VAL N N 15 117.658 0.3 . 1 . . . . 95 V N . 16278 1 987 . 1 1 96 96 MET H H 1 8.256 0.03 . 1 . . . . 96 M H . 16278 1 988 . 1 1 96 96 MET HA H 1 4.3 0.03 . 1 . . . . 96 M HA . 16278 1 989 . 1 1 96 96 MET HB2 H 1 2.0 0.03 . 2 . . . . 96 M HB . 16278 1 990 . 1 1 96 96 MET HB3 H 1 2.0 0.03 . 2 . . . . 96 M HB . 16278 1 991 . 1 1 96 96 MET HG2 H 1 2.591 0.03 . 2 . . . . 96 M HG2 . 16278 1 992 . 1 1 96 96 MET HG3 H 1 2.45 0.03 . 2 . . . . 96 M HG3 . 16278 1 993 . 1 1 96 96 MET CA C 13 55.301 0.3 . 1 . . . . 96 M CA . 16278 1 994 . 1 1 96 96 MET CB C 13 29.497 0.3 . 1 . . . . 96 M CB . 16278 1 995 . 1 1 96 96 MET CG C 13 32.647 0.3 . 1 . . . . 96 M CG . 16278 1 996 . 1 1 96 96 MET N N 15 115.518 0.3 . 1 . . . . 96 M N . 16278 1 997 . 1 1 97 97 GLY H H 1 7.632 0.03 . 1 . . . . 97 G H . 16278 1 998 . 1 1 97 97 GLY HA2 H 1 4.628 0.03 . 2 . . . . 97 G HA2 . 16278 1 999 . 1 1 97 97 GLY HA3 H 1 3.493 0.03 . 2 . . . . 97 G HA3 . 16278 1 1000 . 1 1 97 97 GLY CA C 13 44.581 0.3 . 1 . . . . 97 G CA . 16278 1 1001 . 1 1 97 97 GLY N N 15 107.965 0.3 . 1 . . . . 97 G N . 16278 1 1002 . 1 1 98 98 ILE H H 1 7.217 0.03 . 1 . . . . 98 I H . 16278 1 1003 . 1 1 98 98 ILE HA H 1 2.814 0.03 . 1 . . . . 98 I HA . 16278 1 1004 . 1 1 98 98 ILE HB H 1 1.144 0.03 . 1 . . . . 98 I HB . 16278 1 1005 . 1 1 98 98 ILE HD11 H 1 0.783 0.03 . 1 . . . . 98 I HD1 . 16278 1 1006 . 1 1 98 98 ILE HD12 H 1 0.783 0.03 . 1 . . . . 98 I HD1 . 16278 1 1007 . 1 1 98 98 ILE HD13 H 1 0.783 0.03 . 1 . . . . 98 I HD1 . 16278 1 1008 . 1 1 98 98 ILE HG12 H 1 2.024 0.03 . 2 . . . . 98 I HG12 . 16278 1 1009 . 1 1 98 98 ILE HG13 H 1 0.108 0.03 . 2 . . . . 98 I HG13 . 16278 1 1010 . 1 1 98 98 ILE HG21 H 1 -0.97 0.03 . 1 . . . . 98 I HG2 . 16278 1 1011 . 1 1 98 98 ILE HG22 H 1 -0.97 0.03 . 1 . . . . 98 I HG2 . 16278 1 1012 . 1 1 98 98 ILE HG23 H 1 -0.97 0.03 . 1 . . . . 98 I HG2 . 16278 1 1013 . 1 1 98 98 ILE CA C 13 65.047 0.3 . 1 . . . . 98 I CA . 16278 1 1014 . 1 1 98 98 ILE CB C 13 37.846 0.3 . 1 . . . . 98 I CB . 16278 1 1015 . 1 1 98 98 ILE CD1 C 13 15.387 0.3 . 1 . . . . 98 I CD1 . 16278 1 1016 . 1 1 98 98 ILE CG1 C 13 28.407 0.3 . 1 . . . . 98 I CG1 . 16278 1 1017 . 1 1 98 98 ILE CG2 C 13 16.613 0.3 . 1 . . . . 98 I CG2 . 16278 1 1018 . 1 1 98 98 ILE N N 15 123.796 0.3 . 1 . . . . 98 I N . 16278 1 1019 . 1 1 99 99 HIS H H 1 8.067 0.03 . 1 . . . . 99 H H . 16278 1 1020 . 1 1 99 99 HIS HA H 1 3.651 0.03 . 1 . . . . 99 H HA . 16278 1 1021 . 1 1 99 99 HIS HB2 H 1 2.88 0.03 . 2 . . . . 99 H HB2 . 16278 1 1022 . 1 1 99 99 HIS HB3 H 1 2.988 0.03 . 2 . . . . 99 H HB3 . 16278 1 1023 . 1 1 99 99 HIS HD2 H 1 6.905 0.03 . 1 . . . . 99 H HD2 . 16278 1 1024 . 1 1 99 99 HIS CA C 13 59.457 0.3 . 1 . . . . 99 H CA . 16278 1 1025 . 1 1 99 99 HIS CB C 13 31.15 0.3 . 1 . . . . 99 H CB . 16278 1 1026 . 1 1 99 99 HIS N N 15 116.033 0.3 . 1 . . . . 99 H N . 16278 1 1027 . 1 1 100 100 ASP H H 1 8.457 0.03 . 1 . . . . 100 D H . 16278 1 1028 . 1 1 100 100 ASP HA H 1 4.324 0.03 . 1 . . . . 100 D HA . 16278 1 1029 . 1 1 100 100 ASP HB2 H 1 2.53 0.03 . 2 . . . . 100 D HB . 16278 1 1030 . 1 1 100 100 ASP HB3 H 1 2.53 0.03 . 2 . . . . 100 D HB . 16278 1 1031 . 1 1 100 100 ASP CA C 13 55.82 0.3 . 1 . . . . 100 D CA . 16278 1 1032 . 1 1 100 100 ASP CB C 13 41.278 0.3 . 1 . . . . 100 D CB . 16278 1 1033 . 1 1 100 100 ASP N N 15 114.363 0.3 . 1 . . . . 100 D N . 16278 1 1034 . 1 1 101 101 VAL H H 1 7.939 0.03 . 1 . . . . 101 V H . 16278 1 1035 . 1 1 101 101 VAL HA H 1 3.94 0.03 . 1 . . . . 101 V HA . 16278 1 1036 . 1 1 101 101 VAL HB H 1 2.474 0.03 . 1 . . . . 101 V HB . 16278 1 1037 . 1 1 101 101 VAL HG11 H 1 1.036 0.03 . 2 . . . . 101 V HG1 . 16278 1 1038 . 1 1 101 101 VAL HG12 H 1 1.036 0.03 . 2 . . . . 101 V HG1 . 16278 1 1039 . 1 1 101 101 VAL HG13 H 1 1.036 0.03 . 2 . . . . 101 V HG1 . 16278 1 1040 . 1 1 101 101 VAL HG21 H 1 0.931 0.03 . 2 . . . . 101 V HG2 . 16278 1 1041 . 1 1 101 101 VAL HG22 H 1 0.931 0.03 . 2 . . . . 101 V HG2 . 16278 1 1042 . 1 1 101 101 VAL HG23 H 1 0.931 0.03 . 2 . . . . 101 V HG2 . 16278 1 1043 . 1 1 101 101 VAL CA C 13 65.037 0.3 . 1 . . . . 101 V CA . 16278 1 1044 . 1 1 101 101 VAL CB C 13 32.654 0.3 . 1 . . . . 101 V CB . 16278 1 1045 . 1 1 101 101 VAL CG1 C 13 21.117 0.3 . 2 . . . . 101 V CG1 . 16278 1 1046 . 1 1 101 101 VAL CG2 C 13 21.797 0.3 . 2 . . . . 101 V CG2 . 16278 1 1047 . 1 1 101 101 VAL N N 15 119.309 0.3 . 1 . . . . 101 V N . 16278 1 1048 . 1 1 102 102 ILE H H 1 8.343 0.03 . 1 . . . . 102 I H . 16278 1 1049 . 1 1 102 102 ILE HA H 1 3.314 0.03 . 1 . . . . 102 I HA . 16278 1 1050 . 1 1 102 102 ILE HB H 1 1.75 0.03 . 1 . . . . 102 I HB . 16278 1 1051 . 1 1 102 102 ILE HD11 H 1 0.864 0.03 . 1 . . . . 102 I HD1 . 16278 1 1052 . 1 1 102 102 ILE HD12 H 1 0.864 0.03 . 1 . . . . 102 I HD1 . 16278 1 1053 . 1 1 102 102 ILE HD13 H 1 0.864 0.03 . 1 . . . . 102 I HD1 . 16278 1 1054 . 1 1 102 102 ILE HG12 H 1 1.711 0.03 . 2 . . . . 102 I HG12 . 16278 1 1055 . 1 1 102 102 ILE HG13 H 1 0.882 0.03 . 2 . . . . 102 I HG13 . 16278 1 1056 . 1 1 102 102 ILE HG21 H 1 -0.084 0.03 . 1 . . . . 102 I HG2 . 16278 1 1057 . 1 1 102 102 ILE HG22 H 1 -0.084 0.03 . 1 . . . . 102 I HG2 . 16278 1 1058 . 1 1 102 102 ILE HG23 H 1 -0.084 0.03 . 1 . . . . 102 I HG2 . 16278 1 1059 . 1 1 102 102 ILE CA C 13 66.447 0.3 . 1 . . . . 102 I CA . 16278 1 1060 . 1 1 102 102 ILE CB C 13 35.129 0.3 . 1 . . . . 102 I CB . 16278 1 1061 . 1 1 102 102 ILE CD1 C 13 12.817 0.3 . 1 . . . . 102 I CD1 . 16278 1 1062 . 1 1 102 102 ILE CG1 C 13 29.907 0.3 . 1 . . . . 102 I CG1 . 16278 1 1063 . 1 1 102 102 ILE CG2 C 13 17.507 0.3 . 1 . . . . 102 I CG2 . 16278 1 1064 . 1 1 102 102 ILE N N 15 119.493 0.3 . 1 . . . . 102 I N . 16278 1 1065 . 1 1 103 103 GLY H H 1 7.468 0.03 . 1 . . . . 103 G H . 16278 1 1066 . 1 1 103 103 GLY HA2 H 1 3.434 0.03 . 2 . . . . 103 G HA2 . 16278 1 1067 . 1 1 103 103 GLY HA3 H 1 2.634 0.03 . 2 . . . . 103 G HA3 . 16278 1 1068 . 1 1 103 103 GLY CA C 13 47.347 0.3 . 1 . . . . 103 G CA . 16278 1 1069 . 1 1 103 103 GLY N N 15 104.651 0.3 . 1 . . . . 103 G N . 16278 1 1070 . 1 1 104 104 LEU H H 1 6.5 0.03 . 1 . . . . 104 L H . 16278 1 1071 . 1 1 104 104 LEU HA H 1 3.919 0.03 . 1 . . . . 104 L HA . 16278 1 1072 . 1 1 104 104 LEU HB2 H 1 1.61 0.03 . 2 . . . . 104 L HB . 16278 1 1073 . 1 1 104 104 LEU HB3 H 1 1.61 0.03 . 2 . . . . 104 L HB . 16278 1 1074 . 1 1 104 104 LEU HD11 H 1 0.82 0.03 . 1 . . . . 104 L HD . 16278 1 1075 . 1 1 104 104 LEU HD12 H 1 0.82 0.03 . 1 . . . . 104 L HD . 16278 1 1076 . 1 1 104 104 LEU HD13 H 1 0.82 0.03 . 1 . . . . 104 L HD . 16278 1 1077 . 1 1 104 104 LEU HD21 H 1 0.82 0.03 . 1 . . . . 104 L HD . 16278 1 1078 . 1 1 104 104 LEU HD22 H 1 0.82 0.03 . 1 . . . . 104 L HD . 16278 1 1079 . 1 1 104 104 LEU HD23 H 1 0.82 0.03 . 1 . . . . 104 L HD . 16278 1 1080 . 1 1 104 104 LEU HG H 1 1.47 0.03 . 1 . . . . 104 L HG . 16278 1 1081 . 1 1 104 104 LEU CA C 13 57.847 0.3 . 1 . . . . 104 L CA . 16278 1 1082 . 1 1 104 104 LEU CB C 13 41.538 0.3 . 1 . . . . 104 L CB . 16278 1 1083 . 1 1 104 104 LEU CD1 C 13 24.537 0.3 . 2 . . . . 104 L CD1 . 16278 1 1084 . 1 1 104 104 LEU CG C 13 27.277 0.3 . 1 . . . . 104 L CG . 16278 1 1085 . 1 1 104 104 LEU N N 15 121.095 0.3 . 1 . . . . 104 L N . 16278 1 1086 . 1 1 105 105 GLU H H 1 7.466 0.03 . 1 . . . . 105 E H . 16278 1 1087 . 1 1 105 105 GLU HA H 1 4.04 0.03 . 1 . . . . 105 E HA . 16278 1 1088 . 1 1 105 105 GLU HB2 H 1 2.039 0.03 . 2 . . . . 105 E HB2 . 16278 1 1089 . 1 1 105 105 GLU HB3 H 1 2.15 0.03 . 2 . . . . 105 E HB3 . 16278 1 1090 . 1 1 105 105 GLU HG2 H 1 2.505 0.03 . 2 . . . . 105 E HG2 . 16278 1 1091 . 1 1 105 105 GLU HG3 H 1 2.227 0.03 . 2 . . . . 105 E HG3 . 16278 1 1092 . 1 1 105 105 GLU CA C 13 58.117 0.3 . 1 . . . . 105 E CA . 16278 1 1093 . 1 1 105 105 GLU CB C 13 29.057 0.3 . 1 . . . . 105 E CB . 16278 1 1094 . 1 1 105 105 GLU CG C 13 35.134 0.3 . 1 . . . . 105 E CG . 16278 1 1095 . 1 1 105 105 GLU N N 15 118.051 0.3 . 1 . . . . 105 E N . 16278 1 1096 . 1 1 106 106 VAL H H 1 8.883 0.03 . 1 . . . . 106 V H . 16278 1 1097 . 1 1 106 106 VAL HA H 1 3.713 0.03 . 1 . . . . 106 V HA . 16278 1 1098 . 1 1 106 106 VAL HB H 1 1.689 0.03 . 1 . . . . 106 V HB . 16278 1 1099 . 1 1 106 106 VAL HG11 H 1 0.89 0.03 . 2 . . . . 106 V HG1 . 16278 1 1100 . 1 1 106 106 VAL HG12 H 1 0.89 0.03 . 2 . . . . 106 V HG1 . 16278 1 1101 . 1 1 106 106 VAL HG13 H 1 0.89 0.03 . 2 . . . . 106 V HG1 . 16278 1 1102 . 1 1 106 106 VAL HG21 H 1 0.855 0.03 . 2 . . . . 106 V HG2 . 16278 1 1103 . 1 1 106 106 VAL HG22 H 1 0.855 0.03 . 2 . . . . 106 V HG2 . 16278 1 1104 . 1 1 106 106 VAL HG23 H 1 0.855 0.03 . 2 . . . . 106 V HG2 . 16278 1 1105 . 1 1 106 106 VAL CA C 13 67.147 0.3 . 1 . . . . 106 V CA . 16278 1 1106 . 1 1 106 106 VAL CB C 13 31.077 0.3 . 1 . . . . 106 V CB . 16278 1 1107 . 1 1 106 106 VAL CG1 C 13 22.687 0.3 . 2 . . . . 106 V CG1 . 16278 1 1108 . 1 1 106 106 VAL CG2 C 13 26.087 0.3 . 2 . . . . 106 V CG2 . 16278 1 1109 . 1 1 106 106 VAL N N 15 120.192 0.3 . 1 . . . . 106 V N . 16278 1 1110 . 1 1 107 107 ASN H H 1 7.655 0.03 . 1 . . . . 107 N H . 16278 1 1111 . 1 1 107 107 ASN HA H 1 4.34 0.03 . 1 . . . . 107 N HA . 16278 1 1112 . 1 1 107 107 ASN HB2 H 1 2.7 0.03 . 2 . . . . 107 N HB2 . 16278 1 1113 . 1 1 107 107 ASN HB3 H 1 2.59 0.03 . 2 . . . . 107 N HB3 . 16278 1 1114 . 1 1 107 107 ASN CA C 13 55.947 0.3 . 1 . . . . 107 N CA . 16278 1 1115 . 1 1 107 107 ASN CB C 13 39.63 0.3 . 1 . . . . 107 N CB . 16278 1 1116 . 1 1 107 107 ASN N N 15 117.26 0.3 . 1 . . . . 107 N N . 16278 1 1117 . 1 1 108 108 LYS H H 1 7.362 0.03 . 1 . . . . 108 K H . 16278 1 1118 . 1 1 108 108 LYS HA H 1 4.21 0.03 . 1 . . . . 108 K HA . 16278 1 1119 . 1 1 108 108 LYS HB2 H 1 1.937 0.03 . 2 . . . . 108 K HB . 16278 1 1120 . 1 1 108 108 LYS HB3 H 1 1.937 0.03 . 2 . . . . 108 K HB . 16278 1 1121 . 1 1 108 108 LYS HD2 H 1 1.632 0.03 . 2 . . . . 108 K HD . 16278 1 1122 . 1 1 108 108 LYS HD3 H 1 1.632 0.03 . 2 . . . . 108 K HD . 16278 1 1123 . 1 1 108 108 LYS HG2 H 1 1.348 0.03 . 2 . . . . 108 K HG2 . 16278 1 1124 . 1 1 108 108 LYS HG3 H 1 1.611 0.03 . 2 . . . . 108 K HG3 . 16278 1 1125 . 1 1 108 108 LYS CA C 13 57.937 0.3 . 1 . . . . 108 K CA . 16278 1 1126 . 1 1 108 108 LYS CB C 13 32.914 0.3 . 1 . . . . 108 K CB . 16278 1 1127 . 1 1 108 108 LYS CD C 13 29.607 0.3 . 1 . . . . 108 K CD . 16278 1 1128 . 1 1 108 108 LYS CG C 13 25.107 0.3 . 1 . . . . 108 K CG . 16278 1 1129 . 1 1 108 108 LYS N N 15 117.431 0.3 . 1 . . . . 108 K N . 16278 1 1130 . 1 1 109 109 LEU H H 1 7.754 0.03 . 1 . . . . 109 L H . 16278 1 1131 . 1 1 109 109 LEU HA H 1 4.05 0.03 . 1 . . . . 109 L HA . 16278 1 1132 . 1 1 109 109 LEU HB2 H 1 1.789 0.03 . 2 . . . . 109 L HB . 16278 1 1133 . 1 1 109 109 LEU HB3 H 1 1.789 0.03 . 2 . . . . 109 L HB . 16278 1 1134 . 1 1 109 109 LEU CA C 13 56.077 0.3 . 1 . . . . 109 L CA . 16278 1 1135 . 1 1 109 109 LEU CB C 13 45.934 0.3 . 1 . . . . 109 L CB . 16278 1 1136 . 1 1 109 109 LEU N N 15 119.77 0.3 . 1 . . . . 109 L N . 16278 1 1137 . 1 1 110 110 TYR H H 1 8.574 0.03 . 1 . . . . 110 Y H . 16278 1 1138 . 1 1 110 110 TYR HD1 H 1 6.92 0.03 . 3 . . . . 110 Y HD . 16278 1 1139 . 1 1 110 110 TYR HD2 H 1 6.92 0.03 . 3 . . . . 110 Y HD . 16278 1 1140 . 1 1 110 110 TYR HE1 H 1 7.393 0.03 . 3 . . . . 110 Y HE . 16278 1 1141 . 1 1 110 110 TYR HE2 H 1 7.393 0.03 . 3 . . . . 110 Y HE . 16278 1 1142 . 1 1 110 110 TYR N N 15 117.334 0.3 . 1 . . . . 110 Y N . 16278 1 1143 . 1 1 115 115 LEU H H 1 7.844 0.03 . 1 . . . . 115 L H . 16278 1 1144 . 1 1 115 115 LEU HA H 1 3.774 0.03 . 1 . . . . 115 L HA . 16278 1 1145 . 1 1 115 115 LEU HB2 H 1 0.896 0.03 . 2 . . . . 115 L HB2 . 16278 1 1146 . 1 1 115 115 LEU HB3 H 1 -0.096 0.03 . 2 . . . . 115 L HB3 . 16278 1 1147 . 1 1 115 115 LEU HD11 H 1 -0.306 0.03 . 2 . . . . 115 L HD1 . 16278 1 1148 . 1 1 115 115 LEU HD12 H 1 -0.306 0.03 . 2 . . . . 115 L HD1 . 16278 1 1149 . 1 1 115 115 LEU HD13 H 1 -0.306 0.03 . 2 . . . . 115 L HD1 . 16278 1 1150 . 1 1 115 115 LEU HD21 H 1 -2.04 0.03 . 2 . . . . 115 L HD2 . 16278 1 1151 . 1 1 115 115 LEU HD22 H 1 -2.04 0.03 . 2 . . . . 115 L HD2 . 16278 1 1152 . 1 1 115 115 LEU HD23 H 1 -2.04 0.03 . 2 . . . . 115 L HD2 . 16278 1 1153 . 1 1 115 115 LEU HG H 1 0.628 0.03 . 1 . . . . 115 L HG . 16278 1 1154 . 1 1 115 115 LEU CA C 13 50.831 0.3 . 1 . . . . 115 L CA . 16278 1 1155 . 1 1 115 115 LEU CB C 13 40.194 0.3 . 1 . . . . 115 L CB . 16278 1 1156 . 1 1 115 115 LEU CD1 C 13 24.007 0.3 . 2 . . . . 115 L CD1 . 16278 1 1157 . 1 1 115 115 LEU CD2 C 13 18.947 0.3 . 2 . . . . 115 L CD2 . 16278 1 1158 . 1 1 115 115 LEU CG C 13 25.667 0.3 . 1 . . . . 115 L CG . 16278 1 1159 . 1 1 115 115 LEU N N 15 122.402 0.3 . 1 . . . . 115 L N . 16278 1 1160 . 1 1 117 117 HIS HA H 1 4.32 0.03 . 1 . . . . 117 H HA . 16278 1 1161 . 1 1 117 117 HIS HB2 H 1 2.92 0.03 . 2 . . . . 117 H HB . 16278 1 1162 . 1 1 117 117 HIS HB3 H 1 2.92 0.03 . 2 . . . . 117 H HB . 16278 1 1163 . 1 1 117 117 HIS HD2 H 1 7.661 0.03 . 1 . . . . 117 H HD2 . 16278 1 1164 . 1 1 117 117 HIS CA C 13 56.157 0.3 . 1 . . . . 117 H CA . 16278 1 1165 . 1 1 117 117 HIS CB C 13 29.897 0.3 . 1 . . . . 117 H CB . 16278 1 1166 . 1 1 118 118 ILE H H 1 7.121 0.03 . 1 . . . . 118 I H . 16278 1 1167 . 1 1 118 118 ILE HA H 1 5.038 0.03 . 1 . . . . 118 I HA . 16278 1 1168 . 1 1 118 118 ILE HB H 1 1.2 0.03 . 1 . . . . 118 I HB . 16278 1 1169 . 1 1 118 118 ILE HG12 H 1 1.085 0.03 . 2 . . . . 118 I HG1 . 16278 1 1170 . 1 1 118 118 ILE HG13 H 1 1.085 0.03 . 2 . . . . 118 I HG1 . 16278 1 1171 . 1 1 118 118 ILE HG21 H 1 0.66 0.03 . 1 . . . . 118 I HG2 . 16278 1 1172 . 1 1 118 118 ILE HG22 H 1 0.66 0.03 . 1 . . . . 118 I HG2 . 16278 1 1173 . 1 1 118 118 ILE HG23 H 1 0.66 0.03 . 1 . . . . 118 I HG2 . 16278 1 1174 . 1 1 118 118 ILE CA C 13 59.027 0.3 . 1 . . . . 118 I CA . 16278 1 1175 . 1 1 118 118 ILE CB C 13 41.242 0.3 . 1 . . . . 118 I CB . 16278 1 1176 . 1 1 118 118 ILE CG1 C 13 29.437 0.3 . 1 . . . . 118 I CG1 . 16278 1 1177 . 1 1 118 118 ILE CG2 C 13 17.747 0.3 . 1 . . . . 118 I CG2 . 16278 1 1178 . 1 1 118 118 ILE N N 15 126.745 0.3 . 1 . . . . 118 I N . 16278 1 1179 . 1 1 119 119 ASN H H 1 8.311 0.03 . 1 . . . . 119 N H . 16278 1 1180 . 1 1 119 119 ASN HA H 1 4.65 0.03 . 1 . . . . 119 N HA . 16278 1 1181 . 1 1 119 119 ASN HB2 H 1 2.42 0.03 . 2 . . . . 119 N HB2 . 16278 1 1182 . 1 1 119 119 ASN HB3 H 1 2.34 0.03 . 2 . . . . 119 N HB3 . 16278 1 1183 . 1 1 119 119 ASN HD21 H 1 6.578 0.03 . 2 . . . . 119 N HD21 . 16278 1 1184 . 1 1 119 119 ASN HD22 H 1 7.497 0.03 . 2 . . . . 119 N HD22 . 16278 1 1185 . 1 1 119 119 ASN CA C 13 53.001 0.3 . 1 . . . . 119 N CA . 16278 1 1186 . 1 1 119 119 ASN CB C 13 42.643 0.3 . 1 . . . . 119 N CB . 16278 1 1187 . 1 1 119 119 ASN N N 15 123.353 0.3 . 1 . . . . 119 N N . 16278 1 1188 . 1 1 120 120 GLY H H 1 8.807 0.03 . 1 . . . . 120 G H . 16278 1 1189 . 1 1 120 120 GLY HA2 H 1 3.27 0.03 . 2 . . . . 120 G HA2 . 16278 1 1190 . 1 1 120 120 GLY HA3 H 1 5.25 0.03 . 2 . . . . 120 G HA3 . 16278 1 1191 . 1 1 120 120 GLY CA C 13 43.973 0.3 . 1 . . . . 120 G CA . 16278 1 1192 . 1 1 120 120 GLY N N 15 113.25 0.3 . 1 . . . . 120 G N . 16278 1 1193 . 1 1 121 121 GLN H H 1 8.501 0.03 . 1 . . . . 121 Q H . 16278 1 1194 . 1 1 121 121 GLN HA H 1 4.474 0.03 . 1 . . . . 121 Q HA . 16278 1 1195 . 1 1 121 121 GLN HB2 H 1 1.966 0.03 . 2 . . . . 121 Q HB2 . 16278 1 1196 . 1 1 121 121 GLN HB3 H 1 1.883 0.03 . 2 . . . . 121 Q HB3 . 16278 1 1197 . 1 1 121 121 GLN HG2 H 1 2.231 0.03 . 2 . . . . 121 Q HG . 16278 1 1198 . 1 1 121 121 GLN HG3 H 1 2.231 0.03 . 2 . . . . 121 Q HG . 16278 1 1199 . 1 1 121 121 GLN CA C 13 54.477 0.3 . 1 . . . . 121 Q CA . 16278 1 1200 . 1 1 121 121 GLN CB C 13 32.992 0.3 . 1 . . . . 121 Q CB . 16278 1 1201 . 1 1 121 121 GLN CG C 13 33.387 0.3 . 1 . . . . 121 Q CG . 16278 1 1202 . 1 1 121 121 GLN N N 15 121.023 0.3 . 1 . . . . 121 Q N . 16278 1 1203 . 1 1 122 122 LEU H H 1 8.801 0.03 . 1 . . . . 122 L H . 16278 1 1204 . 1 1 122 122 LEU HA H 1 4.504 0.03 . 1 . . . . 122 L HA . 16278 1 1205 . 1 1 122 122 LEU HB2 H 1 1.595 0.03 . 2 . . . . 122 L HB . 16278 1 1206 . 1 1 122 122 LEU HB3 H 1 1.595 0.03 . 2 . . . . 122 L HB . 16278 1 1207 . 1 1 122 122 LEU HD11 H 1 0.872 0.03 . 2 . . . . 122 L HD1 . 16278 1 1208 . 1 1 122 122 LEU HD12 H 1 0.872 0.03 . 2 . . . . 122 L HD1 . 16278 1 1209 . 1 1 122 122 LEU HD13 H 1 0.872 0.03 . 2 . . . . 122 L HD1 . 16278 1 1210 . 1 1 122 122 LEU HG H 1 1.664 0.03 . 1 . . . . 122 L HG . 16278 1 1211 . 1 1 122 122 LEU CA C 13 55.304 0.3 . 1 . . . . 122 L CA . 16278 1 1212 . 1 1 122 122 LEU CB C 13 41.758 0.3 . 1 . . . . 122 L CB . 16278 1 1213 . 1 1 122 122 LEU CD1 C 13 24.867 0.3 . 2 . . . . 122 L CD1 . 16278 1 1214 . 1 1 122 122 LEU CG C 13 27.077 0.3 . 1 . . . . 122 L CG . 16278 1 1215 . 1 1 122 122 LEU N N 15 126.054 0.3 . 1 . . . . 122 L N . 16278 1 1216 . 1 1 123 123 LEU H H 1 8.589 0.03 . 1 . . . . 123 L H . 16278 1 1217 . 1 1 123 123 LEU HA H 1 4.74 0.03 . 1 . . . . 123 L HA . 16278 1 1218 . 1 1 123 123 LEU HB2 H 1 1.62 0.03 . 2 . . . . 123 L HB . 16278 1 1219 . 1 1 123 123 LEU HB3 H 1 1.62 0.03 . 2 . . . . 123 L HB . 16278 1 1220 . 1 1 123 123 LEU HD11 H 1 0.823 0.03 . 2 . . . . 123 L HD1 . 16278 1 1221 . 1 1 123 123 LEU HD12 H 1 0.823 0.03 . 2 . . . . 123 L HD1 . 16278 1 1222 . 1 1 123 123 LEU HD13 H 1 0.823 0.03 . 2 . . . . 123 L HD1 . 16278 1 1223 . 1 1 123 123 LEU HD21 H 1 0.789 0.03 . 2 . . . . 123 L HD2 . 16278 1 1224 . 1 1 123 123 LEU HD22 H 1 0.789 0.03 . 2 . . . . 123 L HD2 . 16278 1 1225 . 1 1 123 123 LEU HD23 H 1 0.789 0.03 . 2 . . . . 123 L HD2 . 16278 1 1226 . 1 1 123 123 LEU HG H 1 1.58 0.03 . 1 . . . . 123 L HG . 16278 1 1227 . 1 1 123 123 LEU CA C 13 52.484 0.3 . 1 . . . . 123 L CA . 16278 1 1228 . 1 1 123 123 LEU CB C 13 42.318 0.3 . 1 . . . . 123 L CB . 16278 1 1229 . 1 1 123 123 LEU CD1 C 13 25.807 0.3 . 2 . . . . 123 L CD1 . 16278 1 1230 . 1 1 123 123 LEU CD2 C 13 22.307 0.3 . 2 . . . . 123 L CD2 . 16278 1 1231 . 1 1 123 123 LEU CG C 13 27.247 0.3 . 1 . . . . 123 L CG . 16278 1 1232 . 1 1 123 123 LEU N N 15 126.894 0.3 . 1 . . . . 123 L N . 16278 1 1233 . 1 1 124 124 PRO HA H 1 4.398 0.03 . 1 . . . . 124 P HA . 16278 1 1234 . 1 1 124 124 PRO HB2 H 1 2.31 0.03 . 2 . . . . 124 P HB . 16278 1 1235 . 1 1 124 124 PRO HB3 H 1 2.31 0.03 . 2 . . . . 124 P HB . 16278 1 1236 . 1 1 124 124 PRO HD2 H 1 3.562 0.03 . 2 . . . . 124 P HD2 . 16278 1 1237 . 1 1 124 124 PRO HD3 H 1 3.714 0.03 . 2 . . . . 124 P HD3 . 16278 1 1238 . 1 1 124 124 PRO HG2 H 1 1.944 0.03 . 2 . . . . 124 P HG . 16278 1 1239 . 1 1 124 124 PRO HG3 H 1 1.944 0.03 . 2 . . . . 124 P HG . 16278 1 1240 . 1 1 124 124 PRO CA C 13 62.927 0.3 . 1 . . . . 124 P CA . 16278 1 1241 . 1 1 124 124 PRO CB C 13 32.135 0.3 . 1 . . . . 124 P CB . 16278 1 1242 . 1 1 124 124 PRO CD C 13 50.389 0.3 . 1 . . . . 124 P CD . 16278 1 1243 . 1 1 124 124 PRO CG C 13 27.727 0.3 . 1 . . . . 124 P CG . 16278 1 1244 . 1 1 125 125 ASN H H 1 8.457 0.03 . 1 . . . . 125 N H . 16278 1 1245 . 1 1 125 125 ASN HA H 1 4.329 0.03 . 1 . . . . 125 N HA . 16278 1 1246 . 1 1 125 125 ASN HB2 H 1 2.814 0.03 . 2 . . . . 125 N HB2 . 16278 1 1247 . 1 1 125 125 ASN HB3 H 1 2.921 0.03 . 2 . . . . 125 N HB3 . 16278 1 1248 . 1 1 125 125 ASN HD21 H 1 6.683 0.03 . 2 . . . . 125 N HD21 . 16278 1 1249 . 1 1 125 125 ASN HD22 H 1 7.507 0.03 . 2 . . . . 125 N HD22 . 16278 1 1250 . 1 1 125 125 ASN CA C 13 53.422 0.3 . 1 . . . . 125 N CA . 16278 1 1251 . 1 1 125 125 ASN CB C 13 36.647 0.3 . 1 . . . . 125 N CB . 16278 1 1252 . 1 1 125 125 ASN N N 15 114.336 0.3 . 1 . . . . 125 N N . 16278 1 1253 . 1 1 126 126 ASN H H 1 8.702 0.03 . 1 . . . . 126 N H . 16278 1 1254 . 1 1 126 126 ASN HA H 1 4.351 0.03 . 1 . . . . 126 N HA . 16278 1 1255 . 1 1 126 126 ASN HB2 H 1 3.061 0.03 . 2 . . . . 126 N HB2 . 16278 1 1256 . 1 1 126 126 ASN HB3 H 1 3.134 0.03 . 2 . . . . 126 N HB3 . 16278 1 1257 . 1 1 126 126 ASN HD21 H 1 6.864 0.03 . 2 . . . . 126 N HD21 . 16278 1 1258 . 1 1 126 126 ASN HD22 H 1 7.581 0.03 . 2 . . . . 126 N HD22 . 16278 1 1259 . 1 1 126 126 ASN CA C 13 54.208 0.3 . 1 . . . . 126 N CA . 16278 1 1260 . 1 1 126 126 ASN CB C 13 36.976 0.3 . 1 . . . . 126 N CB . 16278 1 1261 . 1 1 126 126 ASN N N 15 112.539 0.3 . 1 . . . . 126 N N . 16278 1 1262 . 1 1 127 127 GLN H H 1 6.895 0.03 . 1 . . . . 127 Q H . 16278 1 1263 . 1 1 127 127 GLN HA H 1 5.4 0.03 . 1 . . . . 127 Q HA . 16278 1 1264 . 1 1 127 127 GLN HB2 H 1 1.766 0.03 . 2 . . . . 127 Q HB2 . 16278 1 1265 . 1 1 127 127 GLN HB3 H 1 1.914 0.03 . 2 . . . . 127 Q HB3 . 16278 1 1266 . 1 1 127 127 GLN HG2 H 1 2.088 0.03 . 2 . . . . 127 Q HG2 . 16278 1 1267 . 1 1 127 127 GLN HG3 H 1 2.447 0.03 . 2 . . . . 127 Q HG3 . 16278 1 1268 . 1 1 127 127 GLN CA C 13 54.142 0.3 . 1 . . . . 127 Q CA . 16278 1 1269 . 1 1 127 127 GLN CB C 13 32.302 0.3 . 1 . . . . 127 Q CB . 16278 1 1270 . 1 1 127 127 GLN CG C 13 34.154 0.3 . 1 . . . . 127 Q CG . 16278 1 1271 . 1 1 127 127 GLN N N 15 114.685 0.3 . 1 . . . . 127 Q N . 16278 1 1272 . 1 1 128 128 ILE H H 1 9.068 0.03 . 1 . . . . 128 I H . 16278 1 1273 . 1 1 128 128 ILE HA H 1 4.6 0.03 . 1 . . . . 128 I HA . 16278 1 1274 . 1 1 128 128 ILE HB H 1 1.62 0.03 . 1 . . . . 128 I HB . 16278 1 1275 . 1 1 128 128 ILE HD11 H 1 0.844 0.03 . 1 . . . . 128 I HD1 . 16278 1 1276 . 1 1 128 128 ILE HD12 H 1 0.844 0.03 . 1 . . . . 128 I HD1 . 16278 1 1277 . 1 1 128 128 ILE HD13 H 1 0.844 0.03 . 1 . . . . 128 I HD1 . 16278 1 1278 . 1 1 128 128 ILE HG12 H 1 1.555 0.03 . 2 . . . . 128 I HG1 . 16278 1 1279 . 1 1 128 128 ILE HG13 H 1 1.555 0.03 . 2 . . . . 128 I HG1 . 16278 1 1280 . 1 1 128 128 ILE HG21 H 1 0.674 0.03 . 1 . . . . 128 I HG2 . 16278 1 1281 . 1 1 128 128 ILE HG22 H 1 0.674 0.03 . 1 . . . . 128 I HG2 . 16278 1 1282 . 1 1 128 128 ILE HG23 H 1 0.674 0.03 . 1 . . . . 128 I HG2 . 16278 1 1283 . 1 1 128 128 ILE CA C 13 60.077 0.3 . 1 . . . . 128 I CA . 16278 1 1284 . 1 1 128 128 ILE CB C 13 42.389 0.3 . 1 . . . . 128 I CB . 16278 1 1285 . 1 1 128 128 ILE CD1 C 13 15.667 0.3 . 1 . . . . 128 I CD1 . 16278 1 1286 . 1 1 128 128 ILE CG1 C 13 27.217 0.3 . 1 . . . . 128 I CG1 . 16278 1 1287 . 1 1 128 128 ILE CG2 C 13 17.277 0.3 . 1 . . . . 128 I CG2 . 16278 1 1288 . 1 1 128 128 ILE N N 15 120.642 0.3 . 1 . . . . 128 I N . 16278 1 1289 . 1 1 129 129 ALA H H 1 9.182 0.03 . 1 . . . . 129 A H . 16278 1 1290 . 1 1 129 129 ALA HA H 1 4.89 0.03 . 1 . . . . 129 A HA . 16278 1 1291 . 1 1 129 129 ALA HB1 H 1 1.324 0.03 . 1 . . . . 129 A HB . 16278 1 1292 . 1 1 129 129 ALA HB2 H 1 1.324 0.03 . 1 . . . . 129 A HB . 16278 1 1293 . 1 1 129 129 ALA HB3 H 1 1.324 0.03 . 1 . . . . 129 A HB . 16278 1 1294 . 1 1 129 129 ALA CA C 13 50.534 0.3 . 1 . . . . 129 A CA . 16278 1 1295 . 1 1 129 129 ALA CB C 13 19.987 0.3 . 1 . . . . 129 A CB . 16278 1 1296 . 1 1 129 129 ALA N N 15 129.57 0.3 . 1 . . . . 129 A N . 16278 1 1297 . 1 1 130 130 LEU H H 1 9.474 0.03 . 1 . . . . 130 L H . 16278 1 1298 . 1 1 130 130 LEU HA H 1 4.95 0.03 . 1 . . . . 130 L HA . 16278 1 1299 . 1 1 130 130 LEU HB2 H 1 1.144 0.03 . 2 . . . . 130 L HB2 . 16278 1 1300 . 1 1 130 130 LEU HB3 H 1 2.154 0.03 . 2 . . . . 130 L HB3 . 16278 1 1301 . 1 1 130 130 LEU HD11 H 1 0.73 0.03 . 2 . . . . 130 L HD1 . 16278 1 1302 . 1 1 130 130 LEU HD12 H 1 0.73 0.03 . 2 . . . . 130 L HD1 . 16278 1 1303 . 1 1 130 130 LEU HD13 H 1 0.73 0.03 . 2 . . . . 130 L HD1 . 16278 1 1304 . 1 1 130 130 LEU HD21 H 1 0.824 0.03 . 2 . . . . 130 L HD2 . 16278 1 1305 . 1 1 130 130 LEU HD22 H 1 0.824 0.03 . 2 . . . . 130 L HD2 . 16278 1 1306 . 1 1 130 130 LEU HD23 H 1 0.824 0.03 . 2 . . . . 130 L HD2 . 16278 1 1307 . 1 1 130 130 LEU HG H 1 1.4 0.03 . 1 . . . . 130 L HG . 16278 1 1308 . 1 1 130 130 LEU CA C 13 53.37 0.3 . 1 . . . . 130 L CA . 16278 1 1309 . 1 1 130 130 LEU CB C 13 44.92 0.3 . 1 . . . . 130 L CB . 16278 1 1310 . 1 1 130 130 LEU CD1 C 13 26.107 0.3 . 2 . . . . 130 L CD1 . 16278 1 1311 . 1 1 130 130 LEU CD2 C 13 25.927 0.3 . 2 . . . . 130 L CD2 . 16278 1 1312 . 1 1 130 130 LEU CG C 13 27.677 0.3 . 1 . . . . 130 L CG . 16278 1 1313 . 1 1 130 130 LEU N N 15 130.362 0.3 . 1 . . . . 130 L N . 16278 1 1314 . 1 1 131 131 ARG H H 1 8.873 0.03 . 1 . . . . 131 R H . 16278 1 1315 . 1 1 131 131 ARG HA H 1 5.184 0.03 . 1 . . . . 131 R HA . 16278 1 1316 . 1 1 131 131 ARG HB2 H 1 1.544 0.03 . 2 . . . . 131 R HB2 . 16278 1 1317 . 1 1 131 131 ARG HB3 H 1 1.694 0.03 . 2 . . . . 131 R HB3 . 16278 1 1318 . 1 1 131 131 ARG HD2 H 1 2.79 0.03 . 2 . . . . 131 R HD . 16278 1 1319 . 1 1 131 131 ARG HD3 H 1 2.79 0.03 . 2 . . . . 131 R HD . 16278 1 1320 . 1 1 131 131 ARG HG2 H 1 1.47 0.03 . 2 . . . . 131 R HG2 . 16278 1 1321 . 1 1 131 131 ARG HG3 H 1 1.373 0.03 . 2 . . . . 131 R HG3 . 16278 1 1322 . 1 1 131 131 ARG CA C 13 55.257 0.3 . 1 . . . . 131 R CA . 16278 1 1323 . 1 1 131 131 ARG CB C 13 31.869 0.3 . 1 . . . . 131 R CB . 16278 1 1324 . 1 1 131 131 ARG CD C 13 42.925 0.3 . 1 . . . . 131 R CD . 16278 1 1325 . 1 1 131 131 ARG CG C 13 28.397 0.3 . 1 . . . . 131 R CG . 16278 1 1326 . 1 1 131 131 ARG N N 15 129.02 0.3 . 1 . . . . 131 R N . 16278 1 1327 . 1 1 132 132 TYR H H 1 9.224 0.03 . 1 . . . . 132 Y H . 16278 1 1328 . 1 1 132 132 TYR HA H 1 5.339 0.03 . 1 . . . . 132 Y HA . 16278 1 1329 . 1 1 132 132 TYR HB2 H 1 2.766 0.03 . 2 . . . . 132 Y HB2 . 16278 1 1330 . 1 1 132 132 TYR HB3 H 1 2.663 0.03 . 2 . . . . 132 Y HB3 . 16278 1 1331 . 1 1 132 132 TYR CA C 13 56.017 0.3 . 1 . . . . 132 Y CA . 16278 1 1332 . 1 1 132 132 TYR CB C 13 42.943 0.3 . 1 . . . . 132 Y CB . 16278 1 1333 . 1 1 132 132 TYR N N 15 128.779 0.3 . 1 . . . . 132 Y N . 16278 1 1334 . 1 1 133 133 SER H H 1 8.293 0.03 . 1 . . . . 133 S H . 16278 1 1335 . 1 1 133 133 SER HA H 1 4.64 0.03 . 1 . . . . 133 S HA . 16278 1 1336 . 1 1 133 133 SER HB2 H 1 3.714 0.03 . 2 . . . . 133 S HB2 . 16278 1 1337 . 1 1 133 133 SER HB3 H 1 3.78 0.03 . 2 . . . . 133 S HB3 . 16278 1 1338 . 1 1 133 133 SER CA C 13 57.907 0.3 . 1 . . . . 133 S CA . 16278 1 1339 . 1 1 133 133 SER CB C 13 64.747 0.3 . 1 . . . . 133 S CB . 16278 1 1340 . 1 1 133 133 SER N N 15 119.749 0.3 . 1 . . . . 133 S N . 16278 1 1341 . 1 1 134 134 SER H H 1 6.541 0.03 . 1 . . . . 134 S H . 16278 1 1342 . 1 1 134 134 SER HA H 1 4.92 0.03 . 1 . . . . 134 S HA . 16278 1 1343 . 1 1 134 134 SER HB2 H 1 3.855 0.03 . 2 . . . . 134 S HB2 . 16278 1 1344 . 1 1 134 134 SER HB3 H 1 4.039 0.03 . 2 . . . . 134 S HB3 . 16278 1 1345 . 1 1 134 134 SER CA C 13 54.397 0.3 . 1 . . . . 134 S CA . 16278 1 1346 . 1 1 134 134 SER CB C 13 65.657 0.3 . 1 . . . . 134 S CB . 16278 1 1347 . 1 1 134 134 SER N N 15 118.766 0.3 . 1 . . . . 134 S N . 16278 1 1348 . 1 1 135 135 PRO HA H 1 4.595 0.03 . 1 . . . . 135 P HA . 16278 1 1349 . 1 1 135 135 PRO HB2 H 1 2.079 0.03 . 2 . . . . 135 P HB2 . 16278 1 1350 . 1 1 135 135 PRO HB3 H 1 2.379 0.03 . 2 . . . . 135 P HB3 . 16278 1 1351 . 1 1 135 135 PRO HD2 H 1 3.754 0.03 . 2 . . . . 135 P HD2 . 16278 1 1352 . 1 1 135 135 PRO HD3 H 1 3.97 0.03 . 2 . . . . 135 P HD3 . 16278 1 1353 . 1 1 135 135 PRO CA C 13 63.457 0.3 . 1 . . . . 135 P CA . 16278 1 1354 . 1 1 135 135 PRO CB C 13 31.909 0.3 . 1 . . . . 135 P CB . 16278 1 1355 . 1 1 135 135 PRO CD C 13 51.084 0.3 . 1 . . . . 135 P CD . 16278 1 1356 . 1 1 136 136 ARG H H 1 8.37 0.03 . 1 . . . . 136 R H . 16278 1 1357 . 1 1 136 136 ARG HA H 1 4.314 0.03 . 1 . . . . 136 R HA . 16278 1 1358 . 1 1 136 136 ARG HB2 H 1 2.102 0.03 . 2 . . . . 136 R HB . 16278 1 1359 . 1 1 136 136 ARG HB3 H 1 2.102 0.03 . 2 . . . . 136 R HB . 16278 1 1360 . 1 1 136 136 ARG CA C 13 57.637 0.3 . 1 . . . . 136 R CA . 16278 1 1361 . 1 1 136 136 ARG CB C 13 30.077 0.3 . 1 . . . . 136 R CB . 16278 1 1362 . 1 1 136 136 ARG N N 15 116.867 0.3 . 1 . . . . 136 R N . 16278 1 1363 . 1 1 137 137 ARG H H 1 7.961 0.03 . 1 . . . . 137 R H . 16278 1 1364 . 1 1 137 137 ARG HA H 1 4.251 0.03 . 1 . . . . 137 R HA . 16278 1 1365 . 1 1 137 137 ARG HB2 H 1 2.039 0.03 . 2 . . . . 137 R HB . 16278 1 1366 . 1 1 137 137 ARG HB3 H 1 2.039 0.03 . 2 . . . . 137 R HB . 16278 1 1367 . 1 1 137 137 ARG N N 15 112.372 0.3 . 1 . . . . 137 R N . 16278 1 1368 . 1 1 138 138 LEU H H 1 8.365 0.03 . 1 . . . . 138 L H . 16278 1 1369 . 1 1 138 138 LEU HA H 1 5.125 0.03 . 1 . . . . 138 L HA . 16278 1 1370 . 1 1 138 138 LEU HB2 H 1 2.271 0.03 . 2 . . . . 138 L HB . 16278 1 1371 . 1 1 138 138 LEU HB3 H 1 2.271 0.03 . 2 . . . . 138 L HB . 16278 1 1372 . 1 1 138 138 LEU HD11 H 1 1.04 0.03 . 2 . . . . 138 L HD1 . 16278 1 1373 . 1 1 138 138 LEU HD12 H 1 1.04 0.03 . 2 . . . . 138 L HD1 . 16278 1 1374 . 1 1 138 138 LEU HD13 H 1 1.04 0.03 . 2 . . . . 138 L HD1 . 16278 1 1375 . 1 1 138 138 LEU HD21 H 1 1.145 0.03 . 2 . . . . 138 L HD2 . 16278 1 1376 . 1 1 138 138 LEU HD22 H 1 1.145 0.03 . 2 . . . . 138 L HD2 . 16278 1 1377 . 1 1 138 138 LEU HD23 H 1 1.145 0.03 . 2 . . . . 138 L HD2 . 16278 1 1378 . 1 1 138 138 LEU HG H 1 2.009 0.03 . 1 . . . . 138 L HG . 16278 1 1379 . 1 1 138 138 LEU CA C 13 53.734 0.3 . 1 . . . . 138 L CA . 16278 1 1380 . 1 1 138 138 LEU CB C 13 41.492 0.3 . 1 . . . . 138 L CB . 16278 1 1381 . 1 1 138 138 LEU CD1 C 13 23.337 0.3 . 2 . . . . 138 L CD1 . 16278 1 1382 . 1 1 138 138 LEU CD2 C 13 26.387 0.3 . 2 . . . . 138 L CD2 . 16278 1 1383 . 1 1 138 138 LEU CG C 13 26.487 0.3 . 1 . . . . 138 L CG . 16278 1 1384 . 1 1 138 138 LEU N N 15 121.88 0.3 . 1 . . . . 138 L N . 16278 1 1385 . 1 1 139 139 CYS H H 1 7.642 0.03 . 1 . . . . 139 C H . 16278 1 1386 . 1 1 139 139 CYS HA H 1 3.293 0.03 . 1 . . . . 139 C HA . 16278 1 1387 . 1 1 139 139 CYS HB2 H 1 2.16 0.03 . 2 . . . . 139 C HB . 16278 1 1388 . 1 1 139 139 CYS HB3 H 1 2.16 0.03 . 2 . . . . 139 C HB . 16278 1 1389 . 1 1 139 139 CYS CA C 13 60.847 0.3 . 1 . . . . 139 C CA . 16278 1 1390 . 1 1 139 139 CYS CB C 13 31.556 0.3 . 1 . . . . 139 C CB . 16278 1 1391 . 1 1 139 139 CYS N N 15 121.575 0.3 . 1 . . . . 139 C N . 16278 1 1392 . 1 1 140 140 PHE H H 1 8.366 0.03 . 1 . . . . 140 F H . 16278 1 1393 . 1 1 140 140 PHE HA H 1 4.514 0.03 . 1 . . . . 140 F HA . 16278 1 1394 . 1 1 140 140 PHE HB2 H 1 2.896 0.03 . 2 . . . . 140 F HB2 . 16278 1 1395 . 1 1 140 140 PHE HB3 H 1 3.174 0.03 . 2 . . . . 140 F HB3 . 16278 1 1396 . 1 1 140 140 PHE HD1 H 1 7.294 0.03 . 3 . . . . 140 F HD . 16278 1 1397 . 1 1 140 140 PHE HD2 H 1 7.294 0.03 . 3 . . . . 140 F HD . 16278 1 1398 . 1 1 140 140 PHE HE1 H 1 6.984 0.03 . 3 . . . . 140 F HE . 16278 1 1399 . 1 1 140 140 PHE HE2 H 1 6.984 0.03 . 3 . . . . 140 F HE . 16278 1 1400 . 1 1 140 140 PHE CA C 13 62.157 0.3 . 1 . . . . 140 F CA . 16278 1 1401 . 1 1 140 140 PHE CB C 13 37.713 0.3 . 1 . . . . 140 F CB . 16278 1 1402 . 1 1 140 140 PHE N N 15 121.854 0.3 . 1 . . . . 140 F N . 16278 1 1403 . 1 1 141 141 CYS H H 1 7.428 0.03 . 1 . . . . 141 C H . 16278 1 1404 . 1 1 141 141 CYS HA H 1 4.04 0.03 . 1 . . . . 141 C HA . 16278 1 1405 . 1 1 141 141 CYS HB2 H 1 2.557 0.03 . 2 . . . . 141 C HB2 . 16278 1 1406 . 1 1 141 141 CYS HB3 H 1 3.437 0.03 . 2 . . . . 141 C HB3 . 16278 1 1407 . 1 1 141 141 CYS CA C 13 61.527 0.3 . 1 . . . . 141 C CA . 16278 1 1408 . 1 1 141 141 CYS CB C 13 27.407 0.3 . 1 . . . . 141 C CB . 16278 1 1409 . 1 1 141 141 CYS N N 15 121.612 0.3 . 1 . . . . 141 C N . 16278 1 1410 . 1 1 142 142 ALA H H 1 7.916 0.03 . 1 . . . . 142 A H . 16278 1 1411 . 1 1 142 142 ALA HA H 1 4.544 0.03 . 1 . . . . 142 A HA . 16278 1 1412 . 1 1 142 142 ALA HB1 H 1 1.761 0.03 . 1 . . . . 142 A HB . 16278 1 1413 . 1 1 142 142 ALA HB2 H 1 1.761 0.03 . 1 . . . . 142 A HB . 16278 1 1414 . 1 1 142 142 ALA HB3 H 1 1.761 0.03 . 1 . . . . 142 A HB . 16278 1 1415 . 1 1 142 142 ALA CA C 13 55.835 0.3 . 1 . . . . 142 A CA . 16278 1 1416 . 1 1 142 142 ALA CB C 13 16.747 0.3 . 1 . . . . 142 A CB . 16278 1 1417 . 1 1 142 142 ALA N N 15 120.811 0.3 . 1 . . . . 142 A N . 16278 1 1418 . 1 1 143 143 GLU H H 1 8.536 0.03 . 1 . . . . 143 E H . 16278 1 1419 . 1 1 143 143 GLU HA H 1 3.706 0.03 . 1 . . . . 143 E HA . 16278 1 1420 . 1 1 143 143 GLU HB2 H 1 2.383 0.03 . 2 . . . . 143 E HB . 16278 1 1421 . 1 1 143 143 GLU HB3 H 1 2.383 0.03 . 2 . . . . 143 E HB . 16278 1 1422 . 1 1 143 143 GLU HG2 H 1 2.149 0.03 . 2 . . . . 143 E HG2 . 16278 1 1423 . 1 1 143 143 GLU HG3 H 1 2.424 0.03 . 2 . . . . 143 E HG3 . 16278 1 1424 . 1 1 143 143 GLU CA C 13 61.357 0.3 . 1 . . . . 143 E CA . 16278 1 1425 . 1 1 143 143 GLU CB C 13 30.767 0.3 . 1 . . . . 143 E CB . 16278 1 1426 . 1 1 143 143 GLU CG C 13 37.929 0.3 . 1 . . . . 143 E CG . 16278 1 1427 . 1 1 143 143 GLU N N 15 116.515 0.3 . 1 . . . . 143 E N . 16278 1 1428 . 1 1 144 144 GLY H H 1 7.806 0.03 . 1 . . . . 144 G H . 16278 1 1429 . 1 1 144 144 GLY HA2 H 1 4.61 0.03 . 2 . . . . 144 G HA2 . 16278 1 1430 . 1 1 144 144 GLY HA3 H 1 3.93 0.03 . 2 . . . . 144 G HA3 . 16278 1 1431 . 1 1 144 144 GLY CA C 13 48.245 0.3 . 1 . . . . 144 G CA . 16278 1 1432 . 1 1 144 144 GLY N N 15 104.548 0.3 . 1 . . . . 144 G N . 16278 1 1433 . 1 1 145 145 LEU H H 1 8.584 0.03 . 1 . . . . 145 L H . 16278 1 1434 . 1 1 145 145 LEU HA H 1 3.459 0.03 . 1 . . . . 145 L HA . 16278 1 1435 . 1 1 145 145 LEU HB2 H 1 0.643 0.03 . 2 . . . . 145 L HB . 16278 1 1436 . 1 1 145 145 LEU HB3 H 1 0.643 0.03 . 2 . . . . 145 L HB . 16278 1 1437 . 1 1 145 145 LEU HD11 H 1 -2.016 0.03 . 2 . . . . 145 L HD1 . 16278 1 1438 . 1 1 145 145 LEU HD12 H 1 -2.016 0.03 . 2 . . . . 145 L HD1 . 16278 1 1439 . 1 1 145 145 LEU HD13 H 1 -2.016 0.03 . 2 . . . . 145 L HD1 . 16278 1 1440 . 1 1 145 145 LEU HD21 H 1 -1.366 0.03 . 2 . . . . 145 L HD2 . 16278 1 1441 . 1 1 145 145 LEU HD22 H 1 -1.366 0.03 . 2 . . . . 145 L HD2 . 16278 1 1442 . 1 1 145 145 LEU HD23 H 1 -1.366 0.03 . 2 . . . . 145 L HD2 . 16278 1 1443 . 1 1 145 145 LEU HG H 1 0.46 0.03 . 1 . . . . 145 L HG . 16278 1 1444 . 1 1 145 145 LEU CA C 13 58.537 0.3 . 1 . . . . 145 L CA . 16278 1 1445 . 1 1 145 145 LEU CB C 13 42.238 0.3 . 1 . . . . 145 L CB . 16278 1 1446 . 1 1 145 145 LEU CD1 C 13 25.087 0.3 . 2 . . . . 145 L CD1 . 16278 1 1447 . 1 1 145 145 LEU CD2 C 13 24.177 0.3 . 2 . . . . 145 L CD2 . 16278 1 1448 . 1 1 145 145 LEU CG C 13 26.657 0.3 . 1 . . . . 145 L CG . 16278 1 1449 . 1 1 145 145 LEU N N 15 124.785 0.3 . 1 . . . . 145 L N . 16278 1 1450 . 1 1 146 146 LEU H H 1 8.188 0.03 . 1 . . . . 146 L H . 16278 1 1451 . 1 1 146 146 LEU HA H 1 4.08 0.03 . 1 . . . . 146 L HA . 16278 1 1452 . 1 1 146 146 LEU HB2 H 1 2.264 0.03 . 2 . . . . 146 L HB . 16278 1 1453 . 1 1 146 146 LEU HB3 H 1 2.264 0.03 . 2 . . . . 146 L HB . 16278 1 1454 . 1 1 146 146 LEU HD11 H 1 0.86 0.03 . 2 . . . . 146 L HD1 . 16278 1 1455 . 1 1 146 146 LEU HD12 H 1 0.86 0.03 . 2 . . . . 146 L HD1 . 16278 1 1456 . 1 1 146 146 LEU HD13 H 1 0.86 0.03 . 2 . . . . 146 L HD1 . 16278 1 1457 . 1 1 146 146 LEU HG H 1 2.204 0.03 . 1 . . . . 146 L HG . 16278 1 1458 . 1 1 146 146 LEU CA C 13 58.339 0.3 . 1 . . . . 146 L CA . 16278 1 1459 . 1 1 146 146 LEU CB C 13 42.022 0.3 . 1 . . . . 146 L CB . 16278 1 1460 . 1 1 146 146 LEU CD1 C 13 26.957 0.3 . 2 . . . . 146 L CD1 . 16278 1 1461 . 1 1 146 146 LEU CG C 13 27.597 0.3 . 1 . . . . 146 L CG . 16278 1 1462 . 1 1 146 146 LEU N N 15 119.24 0.3 . 1 . . . . 146 L N . 16278 1 1463 . 1 1 147 147 PHE H H 1 8.305 0.03 . 1 . . . . 147 F H . 16278 1 1464 . 1 1 147 147 PHE HA H 1 4.22 0.03 . 1 . . . . 147 F HA . 16278 1 1465 . 1 1 147 147 PHE HB2 H 1 3.057 0.03 . 2 . . . . 147 F HB2 . 16278 1 1466 . 1 1 147 147 PHE HB3 H 1 3.084 0.03 . 2 . . . . 147 F HB3 . 16278 1 1467 . 1 1 147 147 PHE HD1 H 1 7.328 0.03 . 3 . . . . 147 F HD . 16278 1 1468 . 1 1 147 147 PHE HD2 H 1 7.328 0.03 . 3 . . . . 147 F HD . 16278 1 1469 . 1 1 147 147 PHE CA C 13 62.887 0.3 . 1 . . . . 147 F CA . 16278 1 1470 . 1 1 147 147 PHE CB C 13 38.259 0.3 . 1 . . . . 147 F CB . 16278 1 1471 . 1 1 147 147 PHE N N 15 118.702 0.3 . 1 . . . . 147 F N . 16278 1 1472 . 1 1 148 148 GLY H H 1 9.121 0.03 . 1 . . . . 148 G H . 16278 1 1473 . 1 1 148 148 GLY HA2 H 1 3.59 0.03 . 2 . . . . 148 G HA2 . 16278 1 1474 . 1 1 148 148 GLY HA3 H 1 3.894 0.03 . 2 . . . . 148 G HA3 . 16278 1 1475 . 1 1 148 148 GLY CA C 13 47.097 0.3 . 1 . . . . 148 G CA . 16278 1 1476 . 1 1 148 148 GLY N N 15 110.49 0.3 . 1 . . . . 148 G N . 16278 1 1477 . 1 1 149 149 ALA H H 1 8.725 0.03 . 1 . . . . 149 A H . 16278 1 1478 . 1 1 149 149 ALA HA H 1 2.955 0.03 . 1 . . . . 149 A HA . 16278 1 1479 . 1 1 149 149 ALA HB1 H 1 1.29 0.03 . 1 . . . . 149 A HB . 16278 1 1480 . 1 1 149 149 ALA HB2 H 1 1.29 0.03 . 1 . . . . 149 A HB . 16278 1 1481 . 1 1 149 149 ALA HB3 H 1 1.29 0.03 . 1 . . . . 149 A HB . 16278 1 1482 . 1 1 149 149 ALA CA C 13 54.392 0.3 . 1 . . . . 149 A CA . 16278 1 1483 . 1 1 149 149 ALA CB C 13 18.267 0.3 . 1 . . . . 149 A CB . 16278 1 1484 . 1 1 149 149 ALA N N 15 129.157 0.3 . 1 . . . . 149 A N . 16278 1 1485 . 1 1 150 150 ALA H H 1 8.61 0.03 . 1 . . . . 150 A H . 16278 1 1486 . 1 1 150 150 ALA HA H 1 3.706 0.03 . 1 . . . . 150 A HA . 16278 1 1487 . 1 1 150 150 ALA HB1 H 1 1.217 0.03 . 1 . . . . 150 A HB . 16278 1 1488 . 1 1 150 150 ALA HB2 H 1 1.217 0.03 . 1 . . . . 150 A HB . 16278 1 1489 . 1 1 150 150 ALA HB3 H 1 1.217 0.03 . 1 . . . . 150 A HB . 16278 1 1490 . 1 1 150 150 ALA CA C 13 55.897 0.3 . 1 . . . . 150 A CA . 16278 1 1491 . 1 1 150 150 ALA CB C 13 17.157 0.3 . 1 . . . . 150 A CB . 16278 1 1492 . 1 1 150 150 ALA N N 15 121.903 0.3 . 1 . . . . 150 A N . 16278 1 1493 . 1 1 151 151 GLN H H 1 7.964 0.03 . 1 . . . . 151 Q H . 16278 1 1494 . 1 1 151 151 GLN HA H 1 4.099 0.03 . 1 . . . . 151 Q HA . 16278 1 1495 . 1 1 151 151 GLN HB2 H 1 2.274 0.03 . 2 . . . . 151 Q HB2 . 16278 1 1496 . 1 1 151 151 GLN HB3 H 1 2.35 0.03 . 2 . . . . 151 Q HB3 . 16278 1 1497 . 1 1 151 151 GLN HG2 H 1 2.41 0.03 . 2 . . . . 151 Q HG2 . 16278 1 1498 . 1 1 151 151 GLN HG3 H 1 2.577 0.03 . 2 . . . . 151 Q HG3 . 16278 1 1499 . 1 1 151 151 GLN CA C 13 58.517 0.3 . 1 . . . . 151 Q CA . 16278 1 1500 . 1 1 151 151 GLN CB C 13 28.147 0.3 . 1 . . . . 151 Q CB . 16278 1 1501 . 1 1 151 151 GLN CG C 13 33.852 0.3 . 1 . . . . 151 Q CG . 16278 1 1502 . 1 1 151 151 GLN N N 15 118.452 0.3 . 1 . . . . 151 Q N . 16278 1 1503 . 1 1 152 152 HIS H H 1 8.021 0.03 . 1 . . . . 152 H H . 16278 1 1504 . 1 1 152 152 HIS HA H 1 4.076 0.03 . 1 . . . . 152 H HA . 16278 1 1505 . 1 1 152 152 HIS HB2 H 1 3.114 0.03 . 2 . . . . 152 H HB2 . 16278 1 1506 . 1 1 152 152 HIS HB3 H 1 3.39 0.03 . 2 . . . . 152 H HB3 . 16278 1 1507 . 1 1 152 152 HIS CA C 13 59.407 0.3 . 1 . . . . 152 H CA . 16278 1 1508 . 1 1 152 152 HIS CB C 13 30.847 0.3 . 1 . . . . 152 H CB . 16278 1 1509 . 1 1 152 152 HIS N N 15 121.818 0.3 . 1 . . . . 152 H N . 16278 1 1510 . 1 1 153 153 PHE H H 1 7.643 0.03 . 1 . . . . 153 F H . 16278 1 1511 . 1 1 153 153 PHE HA H 1 4.502 0.03 . 1 . . . . 153 F HA . 16278 1 1512 . 1 1 153 153 PHE HB2 H 1 2.7 0.03 . 2 . . . . 153 F HB2 . 16278 1 1513 . 1 1 153 153 PHE HB3 H 1 3.9 0.03 . 2 . . . . 153 F HB3 . 16278 1 1514 . 1 1 153 153 PHE HD1 H 1 7.63 0.03 . 3 . . . . 153 F HD . 16278 1 1515 . 1 1 153 153 PHE HD2 H 1 7.63 0.03 . 3 . . . . 153 F HD . 16278 1 1516 . 1 1 153 153 PHE CA C 13 58.577 0.3 . 1 . . . . 153 F CA . 16278 1 1517 . 1 1 153 153 PHE CB C 13 39.797 0.3 . 1 . . . . 153 F CB . 16278 1 1518 . 1 1 153 153 PHE N N 15 114.014 0.3 . 1 . . . . 153 F N . 16278 1 1519 . 1 1 154 154 GLN H H 1 7.999 0.03 . 1 . . . . 154 Q H . 16278 1 1520 . 1 1 154 154 GLN HA H 1 3.814 0.03 . 1 . . . . 154 Q HA . 16278 1 1521 . 1 1 154 154 GLN HB2 H 1 2.266 0.03 . 2 . . . . 154 Q HB2 . 16278 1 1522 . 1 1 154 154 GLN HB3 H 1 2.187 0.03 . 2 . . . . 154 Q HB3 . 16278 1 1523 . 1 1 154 154 GLN HG2 H 1 2.23 0.03 . 2 . . . . 154 Q HG . 16278 1 1524 . 1 1 154 154 GLN HG3 H 1 2.23 0.03 . 2 . . . . 154 Q HG . 16278 1 1525 . 1 1 154 154 GLN CA C 13 56.567 0.3 . 1 . . . . 154 Q CA . 16278 1 1526 . 1 1 154 154 GLN CB C 13 26.127 0.3 . 1 . . . . 154 Q CB . 16278 1 1527 . 1 1 154 154 GLN CG C 13 34.147 0.3 . 1 . . . . 154 Q CG . 16278 1 1528 . 1 1 154 154 GLN N N 15 117.18 0.3 . 1 . . . . 154 Q N . 16278 1 1529 . 1 1 155 155 GLN H H 1 8.519 0.03 . 1 . . . . 155 Q H . 16278 1 1530 . 1 1 155 155 GLN HA H 1 4.474 0.03 . 1 . . . . 155 Q HA . 16278 1 1531 . 1 1 155 155 GLN HB2 H 1 1.61 0.03 . 2 . . . . 155 Q HB2 . 16278 1 1532 . 1 1 155 155 GLN HB3 H 1 1.86 0.03 . 2 . . . . 155 Q HB3 . 16278 1 1533 . 1 1 155 155 GLN HE21 H 1 7.305 0.03 . 2 . . . . 155 Q HE21 . 16278 1 1534 . 1 1 155 155 GLN HE22 H 1 7.855 0.03 . 2 . . . . 155 Q HE22 . 16278 1 1535 . 1 1 155 155 GLN HG2 H 1 1.684 0.03 . 2 . . . . 155 Q HG . 16278 1 1536 . 1 1 155 155 GLN HG3 H 1 1.684 0.03 . 2 . . . . 155 Q HG . 16278 1 1537 . 1 1 155 155 GLN CA C 13 52.829 0.3 . 1 . . . . 155 Q CA . 16278 1 1538 . 1 1 155 155 GLN CB C 13 31.858 0.3 . 1 . . . . 155 Q CB . 16278 1 1539 . 1 1 155 155 GLN CG C 13 34.282 0.3 . 1 . . . . 155 Q CG . 16278 1 1540 . 1 1 155 155 GLN N N 15 119.51 0.3 . 1 . . . . 155 Q N . 16278 1 1541 . 1 1 156 156 LYS H H 1 8.938 0.03 . 1 . . . . 156 K H . 16278 1 1542 . 1 1 156 156 LYS HA H 1 4.43 0.03 . 1 . . . . 156 K HA . 16278 1 1543 . 1 1 156 156 LYS HB2 H 1 1.764 0.03 . 2 . . . . 156 K HB . 16278 1 1544 . 1 1 156 156 LYS HB3 H 1 1.764 0.03 . 2 . . . . 156 K HB . 16278 1 1545 . 1 1 156 156 LYS HD2 H 1 1.61 0.03 . 2 . . . . 156 K HD . 16278 1 1546 . 1 1 156 156 LYS HD3 H 1 1.61 0.03 . 2 . . . . 156 K HD . 16278 1 1547 . 1 1 156 156 LYS HE2 H 1 2.949 0.03 . 2 . . . . 156 K HE . 16278 1 1548 . 1 1 156 156 LYS HE3 H 1 2.949 0.03 . 2 . . . . 156 K HE . 16278 1 1549 . 1 1 156 156 LYS HG2 H 1 1.456 0.03 . 2 . . . . 156 K HG2 . 16278 1 1550 . 1 1 156 156 LYS HG3 H 1 1.324 0.03 . 2 . . . . 156 K HG3 . 16278 1 1551 . 1 1 156 156 LYS CA C 13 56.267 0.3 . 1 . . . . 156 K CA . 16278 1 1552 . 1 1 156 156 LYS CB C 13 32.602 0.3 . 1 . . . . 156 K CB . 16278 1 1553 . 1 1 156 156 LYS CD C 13 29.247 0.3 . 1 . . . . 156 K CD . 16278 1 1554 . 1 1 156 156 LYS CE C 13 41.847 0.3 . 1 . . . . 156 K CE . 16278 1 1555 . 1 1 156 156 LYS CG C 13 25.127 0.3 . 1 . . . . 156 K CG . 16278 1 1556 . 1 1 156 156 LYS N N 15 128.916 0.3 . 1 . . . . 156 K N . 16278 1 1557 . 1 1 157 157 ILE H H 1 8.304 0.03 . 1 . . . . 157 I H . 16278 1 1558 . 1 1 157 157 ILE HA H 1 5.464 0.03 . 1 . . . . 157 I HA . 16278 1 1559 . 1 1 157 157 ILE HB H 1 1.482 0.03 . 1 . . . . 157 I HB . 16278 1 1560 . 1 1 157 157 ILE HD11 H 1 0.079 0.03 . 1 . . . . 157 I HD1 . 16278 1 1561 . 1 1 157 157 ILE HD12 H 1 0.079 0.03 . 1 . . . . 157 I HD1 . 16278 1 1562 . 1 1 157 157 ILE HD13 H 1 0.079 0.03 . 1 . . . . 157 I HD1 . 16278 1 1563 . 1 1 157 157 ILE HG12 H 1 0.592 0.03 . 2 . . . . 157 I HG12 . 16278 1 1564 . 1 1 157 157 ILE HG13 H 1 0.941 0.03 . 2 . . . . 157 I HG13 . 16278 1 1565 . 1 1 157 157 ILE HG21 H 1 0.204 0.03 . 1 . . . . 157 I HG2 . 16278 1 1566 . 1 1 157 157 ILE HG22 H 1 0.204 0.03 . 1 . . . . 157 I HG2 . 16278 1 1567 . 1 1 157 157 ILE HG23 H 1 0.204 0.03 . 1 . . . . 157 I HG2 . 16278 1 1568 . 1 1 157 157 ILE CA C 13 58.947 0.3 . 1 . . . . 157 I CA . 16278 1 1569 . 1 1 157 157 ILE CB C 13 43.763 0.3 . 1 . . . . 157 I CB . 16278 1 1570 . 1 1 157 157 ILE CD1 C 13 14.317 0.3 . 1 . . . . 157 I CD1 . 16278 1 1571 . 1 1 157 157 ILE CG1 C 13 24.807 0.3 . 1 . . . . 157 I CG1 . 16278 1 1572 . 1 1 157 157 ILE CG2 C 13 18.347 0.3 . 1 . . . . 157 I CG2 . 16278 1 1573 . 1 1 157 157 ILE N N 15 117.955 0.3 . 1 . . . . 157 I N . 16278 1 1574 . 1 1 158 158 GLN H H 1 8.302 0.03 . 1 . . . . 158 Q H . 16278 1 1575 . 1 1 158 158 GLN HA H 1 4.689 0.03 . 1 . . . . 158 Q HA . 16278 1 1576 . 1 1 158 158 GLN HB2 H 1 2.056 0.03 . 2 . . . . 158 Q HB2 . 16278 1 1577 . 1 1 158 158 GLN HB3 H 1 1.891 0.03 . 2 . . . . 158 Q HB3 . 16278 1 1578 . 1 1 158 158 GLN HG2 H 1 2.337 0.03 . 2 . . . . 158 Q HG . 16278 1 1579 . 1 1 158 158 GLN HG3 H 1 2.337 0.03 . 2 . . . . 158 Q HG . 16278 1 1580 . 1 1 158 158 GLN CA C 13 54.889 0.3 . 1 . . . . 158 Q CA . 16278 1 1581 . 1 1 158 158 GLN CB C 13 32.711 0.3 . 1 . . . . 158 Q CB . 16278 1 1582 . 1 1 158 158 GLN CG C 13 33.599 0.3 . 1 . . . . 158 Q CG . 16278 1 1583 . 1 1 158 158 GLN N N 15 117.962 0.3 . 1 . . . . 158 Q N . 16278 1 1584 . 1 1 159 159 ILE H H 1 9.014 0.03 . 1 . . . . 159 I H . 16278 1 1585 . 1 1 159 159 ILE HA H 1 5.051 0.03 . 1 . . . . 159 I HA . 16278 1 1586 . 1 1 159 159 ILE HB H 1 1.675 0.03 . 1 . . . . 159 I HB . 16278 1 1587 . 1 1 159 159 ILE HD11 H 1 0.424 0.03 . 1 . . . . 159 I HD1 . 16278 1 1588 . 1 1 159 159 ILE HD12 H 1 0.424 0.03 . 1 . . . . 159 I HD1 . 16278 1 1589 . 1 1 159 159 ILE HD13 H 1 0.424 0.03 . 1 . . . . 159 I HD1 . 16278 1 1590 . 1 1 159 159 ILE HG12 H 1 0.672 0.03 . 2 . . . . 159 I HG12 . 16278 1 1591 . 1 1 159 159 ILE HG13 H 1 1.234 0.03 . 2 . . . . 159 I HG13 . 16278 1 1592 . 1 1 159 159 ILE HG21 H 1 0.66 0.03 . 1 . . . . 159 I HG2 . 16278 1 1593 . 1 1 159 159 ILE HG22 H 1 0.66 0.03 . 1 . . . . 159 I HG2 . 16278 1 1594 . 1 1 159 159 ILE HG23 H 1 0.66 0.03 . 1 . . . . 159 I HG2 . 16278 1 1595 . 1 1 159 159 ILE CA C 13 60.587 0.3 . 1 . . . . 159 I CA . 16278 1 1596 . 1 1 159 159 ILE CB C 13 41.217 0.3 . 1 . . . . 159 I CB . 16278 1 1597 . 1 1 159 159 ILE CD1 C 13 14.687 0.3 . 1 . . . . 159 I CD1 . 16278 1 1598 . 1 1 159 159 ILE CG1 C 13 28.217 0.3 . 1 . . . . 159 I CG1 . 16278 1 1599 . 1 1 159 159 ILE CG2 C 13 17.817 0.3 . 1 . . . . 159 I CG2 . 16278 1 1600 . 1 1 159 159 ILE N N 15 122.134 0.3 . 1 . . . . 159 I N . 16278 1 1601 . 1 1 160 160 SER H H 1 9.214 0.03 . 1 . . . . 160 S H . 16278 1 1602 . 1 1 160 160 SER HA H 1 4.81 0.03 . 1 . . . . 160 S HA . 16278 1 1603 . 1 1 160 160 SER HB2 H 1 3.91 0.03 . 2 . . . . 160 S HB . 16278 1 1604 . 1 1 160 160 SER HB3 H 1 3.91 0.03 . 2 . . . . 160 S HB . 16278 1 1605 . 1 1 160 160 SER CA C 13 56.917 0.3 . 1 . . . . 160 S CA . 16278 1 1606 . 1 1 160 160 SER CB C 13 63.997 0.3 . 1 . . . . 160 S CB . 16278 1 1607 . 1 1 160 160 SER N N 15 124.838 0.3 . 1 . . . . 160 S N . 16278 1 1608 . 1 1 161 161 HIS H H 1 9.372 0.03 . 1 . . . . 161 H H . 16278 1 1609 . 1 1 161 161 HIS HA H 1 5.522 0.03 . 1 . . . . 161 H HA . 16278 1 1610 . 1 1 161 161 HIS HB2 H 1 2.637 0.03 . 2 . . . . 161 H HB2 . 16278 1 1611 . 1 1 161 161 HIS HB3 H 1 3.38 0.03 . 2 . . . . 161 H HB3 . 16278 1 1612 . 1 1 161 161 HIS HD2 H 1 6.726 0.03 . 1 . . . . 161 H HD2 . 16278 1 1613 . 1 1 161 161 HIS CA C 13 52.638 0.3 . 1 . . . . 161 H CA . 16278 1 1614 . 1 1 161 161 HIS CB C 13 31.298 0.3 . 1 . . . . 161 H CB . 16278 1 1615 . 1 1 161 161 HIS N N 15 131.498 0.3 . 1 . . . . 161 H N . 16278 1 1616 . 1 1 162 162 ASP H H 1 8.721 0.03 . 1 . . . . 162 D H . 16278 1 1617 . 1 1 162 162 ASP HA H 1 4.627 0.03 . 1 . . . . 162 D HA . 16278 1 1618 . 1 1 162 162 ASP HB2 H 1 2.54 0.03 . 2 . . . . 162 D HB2 . 16278 1 1619 . 1 1 162 162 ASP HB3 H 1 2.799 0.03 . 2 . . . . 162 D HB3 . 16278 1 1620 . 1 1 162 162 ASP CA C 13 56.257 0.3 . 1 . . . . 162 D CA . 16278 1 1621 . 1 1 162 162 ASP CB C 13 42.157 0.3 . 1 . . . . 162 D CB . 16278 1 1622 . 1 1 162 162 ASP N N 15 121.492 0.3 . 1 . . . . 162 D N . 16278 1 1623 . 1 1 163 163 THR H H 1 7.832 0.03 . 1 . . . . 163 T H . 16278 1 1624 . 1 1 163 163 THR HA H 1 4.26 0.03 . 1 . . . . 163 T HA . 16278 1 1625 . 1 1 163 163 THR HB H 1 3.814 0.03 . 1 . . . . 163 T HB . 16278 1 1626 . 1 1 163 163 THR HG21 H 1 0.856 0.03 . 1 . . . . 163 T HG2 . 16278 1 1627 . 1 1 163 163 THR HG22 H 1 0.856 0.03 . 1 . . . . 163 T HG2 . 16278 1 1628 . 1 1 163 163 THR HG23 H 1 0.856 0.03 . 1 . . . . 163 T HG2 . 16278 1 1629 . 1 1 163 163 THR CA C 13 62.447 0.3 . 1 . . . . 163 T CA . 16278 1 1630 . 1 1 163 163 THR CB C 13 69.667 0.3 . 1 . . . . 163 T CB . 16278 1 1631 . 1 1 163 163 THR CG2 C 13 21.037 0.3 . 1 . . . . 163 T CG2 . 16278 1 1632 . 1 1 163 163 THR N N 15 118.159 0.3 . 1 . . . . 163 T N . 16278 1 1633 . 1 1 164 164 CYS H H 1 8.859 0.03 . 1 . . . . 164 C H . 16278 1 1634 . 1 1 164 164 CYS HA H 1 6.209 0.03 . 1 . . . . 164 C HA . 16278 1 1635 . 1 1 164 164 CYS HB2 H 1 2.726 0.03 . 2 . . . . 164 C HB2 . 16278 1 1636 . 1 1 164 164 CYS HB3 H 1 2.862 0.03 . 2 . . . . 164 C HB3 . 16278 1 1637 . 1 1 164 164 CYS CA C 13 56.047 0.3 . 1 . . . . 164 C CA . 16278 1 1638 . 1 1 164 164 CYS CB C 13 32.54 0.3 . 1 . . . . 164 C CB . 16278 1 1639 . 1 1 164 164 CYS N N 15 129.123 0.3 . 1 . . . . 164 C N . 16278 1 1640 . 1 1 165 165 MET H H 1 10.113 0.03 . 1 . . . . 165 M H . 16278 1 1641 . 1 1 165 165 MET HA H 1 4.618 0.03 . 1 . . . . 165 M HA . 16278 1 1642 . 1 1 165 165 MET HB2 H 1 1.829 0.03 . 2 . . . . 165 M HB2 . 16278 1 1643 . 1 1 165 165 MET HB3 H 1 2.088 0.03 . 2 . . . . 165 M HB3 . 16278 1 1644 . 1 1 165 165 MET CA C 13 58.127 0.3 . 1 . . . . 165 M CA . 16278 1 1645 . 1 1 165 165 MET CB C 13 34.307 0.3 . 1 . . . . 165 M CB . 16278 1 1646 . 1 1 165 165 MET N N 15 137.251 0.3 . 1 . . . . 165 M N . 16278 1 1647 . 1 1 166 166 HIS H H 1 10.293 0.03 . 1 . . . . 166 H H . 16278 1 1648 . 1 1 166 166 HIS HA H 1 4.497 0.03 . 1 . . . . 166 H HA . 16278 1 1649 . 1 1 166 166 HIS HB2 H 1 3.169 0.03 . 2 . . . . 166 H HB2 . 16278 1 1650 . 1 1 166 166 HIS HB3 H 1 3.622 0.03 . 2 . . . . 166 H HB3 . 16278 1 1651 . 1 1 166 166 HIS HD1 H 1 7.139 0.03 . 1 . . . . 166 H HD1 . 16278 1 1652 . 1 1 166 166 HIS CA C 13 58.897 0.3 . 1 . . . . 166 H CA . 16278 1 1653 . 1 1 166 166 HIS CB C 13 30.747 0.3 . 1 . . . . 166 H CB . 16278 1 1654 . 1 1 166 166 HIS N N 15 121.332 0.3 . 1 . . . . 166 H N . 16278 1 1655 . 1 1 167 167 THR H H 1 7.816 0.03 . 1 . . . . 167 T H . 16278 1 1656 . 1 1 167 167 THR HA H 1 4.664 0.03 . 1 . . . . 167 T HA . 16278 1 1657 . 1 1 167 167 THR HB H 1 4.7 0.03 . 1 . . . . 167 T HB . 16278 1 1658 . 1 1 167 167 THR HG21 H 1 1.174 0.03 . 1 . . . . 167 T HG2 . 16278 1 1659 . 1 1 167 167 THR HG22 H 1 1.174 0.03 . 1 . . . . 167 T HG2 . 16278 1 1660 . 1 1 167 167 THR HG23 H 1 1.174 0.03 . 1 . . . . 167 T HG2 . 16278 1 1661 . 1 1 167 167 THR CA C 13 59.897 0.3 . 1 . . . . 167 T CA . 16278 1 1662 . 1 1 167 167 THR CB C 13 67.587 0.3 . 1 . . . . 167 T CB . 16278 1 1663 . 1 1 167 167 THR CG2 C 13 21.887 0.3 . 1 . . . . 167 T CG2 . 16278 1 1664 . 1 1 167 167 THR N N 15 108.277 0.3 . 1 . . . . 167 T N . 16278 1 1665 . 1 1 168 168 GLY H H 1 7.46 0.03 . 1 . . . . 168 G H . 16278 1 1666 . 1 1 168 168 GLY HA2 H 1 3.678 0.03 . 2 . . . . 168 G HA2 . 16278 1 1667 . 1 1 168 168 GLY HA3 H 1 4.499 0.03 . 2 . . . . 168 G HA3 . 16278 1 1668 . 1 1 168 168 GLY CA C 13 45.385 0.3 . 1 . . . . 168 G CA . 16278 1 1669 . 1 1 168 168 GLY N N 15 107.336 0.3 . 1 . . . . 168 G N . 16278 1 1670 . 1 1 169 169 ALA H H 1 7.452 0.03 . 1 . . . . 169 A H . 16278 1 1671 . 1 1 169 169 ALA HA H 1 4.534 0.03 . 1 . . . . 169 A HA . 16278 1 1672 . 1 1 169 169 ALA HB1 H 1 1.344 0.03 . 1 . . . . 169 A HB . 16278 1 1673 . 1 1 169 169 ALA HB2 H 1 1.344 0.03 . 1 . . . . 169 A HB . 16278 1 1674 . 1 1 169 169 ALA HB3 H 1 1.344 0.03 . 1 . . . . 169 A HB . 16278 1 1675 . 1 1 169 169 ALA CA C 13 51.551 0.3 . 1 . . . . 169 A CA . 16278 1 1676 . 1 1 169 169 ALA CB C 13 21.017 0.3 . 1 . . . . 169 A CB . 16278 1 1677 . 1 1 169 169 ALA N N 15 123.519 0.3 . 1 . . . . 169 A N . 16278 1 1678 . 1 1 170 170 ASP H H 1 8.581 0.03 . 1 . . . . 170 D H . 16278 1 1679 . 1 1 170 170 ASP HA H 1 4.576 0.03 . 1 . . . . 170 D HA . 16278 1 1680 . 1 1 170 170 ASP HB2 H 1 3.034 0.03 . 2 . . . . 170 D HB2 . 16278 1 1681 . 1 1 170 170 ASP HB3 H 1 2.63 0.03 . 2 . . . . 170 D HB3 . 16278 1 1682 . 1 1 170 170 ASP CA C 13 53.447 0.3 . 1 . . . . 170 D CA . 16278 1 1683 . 1 1 170 170 ASP CB C 13 40.064 0.3 . 1 . . . . 170 D CB . 16278 1 1684 . 1 1 170 170 ASP N N 15 117.314 0.3 . 1 . . . . 170 D N . 16278 1 1685 . 1 1 171 171 HIS H H 1 7.646 0.03 . 1 . . . . 171 H H . 16278 1 1686 . 1 1 171 171 HIS HA H 1 4.903 0.03 . 1 . . . . 171 H HA . 16278 1 1687 . 1 1 171 171 HIS HB3 H 1 3.02 0.03 . 2 . . . . 171 H HB3 . 16278 1 1688 . 1 1 171 171 HIS CA C 13 54.416 0.3 . 1 . . . . 171 H CA . 16278 1 1689 . 1 1 171 171 HIS CB C 13 30.347 0.3 . 1 . . . . 171 H CB . 16278 1 1690 . 1 1 171 171 HIS N N 15 116.355 0.3 . 1 . . . . 171 H N . 16278 1 1691 . 1 1 172 172 CYS H H 1 9.665 0.03 . 1 . . . . 172 C H . 16278 1 1692 . 1 1 172 172 CYS HA H 1 4.88 0.03 . 1 . . . . 172 C HA . 16278 1 1693 . 1 1 172 172 CYS HB2 H 1 2.89 0.03 . 2 . . . . 172 C HB2 . 16278 1 1694 . 1 1 172 172 CYS HB3 H 1 3.094 0.03 . 2 . . . . 172 C HB3 . 16278 1 1695 . 1 1 172 172 CYS CA C 13 57.437 0.3 . 1 . . . . 172 C CA . 16278 1 1696 . 1 1 172 172 CYS CB C 13 32.96 0.3 . 1 . . . . 172 C CB . 16278 1 1697 . 1 1 172 172 CYS N N 15 115.521 0.3 . 1 . . . . 172 C N . 16278 1 1698 . 1 1 173 173 MET H H 1 7.919 0.03 . 1 . . . . 173 M H . 16278 1 1699 . 1 1 173 173 MET HA H 1 5.451 0.03 . 1 . . . . 173 M HA . 16278 1 1700 . 1 1 173 173 MET HB2 H 1 1.91 0.03 . 2 . . . . 173 M HB2 . 16278 1 1701 . 1 1 173 173 MET HB3 H 1 2.125 0.03 . 2 . . . . 173 M HB3 . 16278 1 1702 . 1 1 173 173 MET HG2 H 1 2.317 0.03 . 2 . . . . 173 M HG2 . 16278 1 1703 . 1 1 173 173 MET HG3 H 1 2.7 0.03 . 2 . . . . 173 M HG3 . 16278 1 1704 . 1 1 173 173 MET CA C 13 52.749 0.3 . 1 . . . . 173 M CA . 16278 1 1705 . 1 1 173 173 MET CB C 13 32.759 0.3 . 1 . . . . 173 M CB . 16278 1 1706 . 1 1 173 173 MET CG C 13 31.409 0.3 . 1 . . . . 173 M CG . 16278 1 1707 . 1 1 173 173 MET N N 15 121.295 0.3 . 1 . . . . 173 M N . 16278 1 1708 . 1 1 174 174 LEU H H 1 9.353 0.03 . 1 . . . . 174 L H . 16278 1 1709 . 1 1 174 174 LEU HA H 1 5.02 0.03 . 1 . . . . 174 L HA . 16278 1 1710 . 1 1 174 174 LEU HB2 H 1 1.2 0.03 . 2 . . . . 174 L HB2 . 16278 1 1711 . 1 1 174 174 LEU HB3 H 1 1.903 0.03 . 2 . . . . 174 L HB3 . 16278 1 1712 . 1 1 174 174 LEU HD11 H 1 0.397 0.03 . 2 . . . . 174 L HD1 . 16278 1 1713 . 1 1 174 174 LEU HD12 H 1 0.397 0.03 . 2 . . . . 174 L HD1 . 16278 1 1714 . 1 1 174 174 LEU HD13 H 1 0.397 0.03 . 2 . . . . 174 L HD1 . 16278 1 1715 . 1 1 174 174 LEU HD21 H 1 0.334 0.03 . 2 . . . . 174 L HD2 . 16278 1 1716 . 1 1 174 174 LEU HD22 H 1 0.334 0.03 . 2 . . . . 174 L HD2 . 16278 1 1717 . 1 1 174 174 LEU HD23 H 1 0.334 0.03 . 2 . . . . 174 L HD2 . 16278 1 1718 . 1 1 174 174 LEU HG H 1 1.094 0.03 . 1 . . . . 174 L HG . 16278 1 1719 . 1 1 174 174 LEU CA C 13 54.153 0.3 . 1 . . . . 174 L CA . 16278 1 1720 . 1 1 174 174 LEU CB C 13 41.165 0.3 . 1 . . . . 174 L CB . 16278 1 1721 . 1 1 174 174 LEU CD1 C 13 24.617 0.3 . 2 . . . . 174 L CD1 . 16278 1 1722 . 1 1 174 174 LEU CD2 C 13 25.297 0.3 . 2 . . . . 174 L CD2 . 16278 1 1723 . 1 1 174 174 LEU CG C 13 29.437 0.3 . 1 . . . . 174 L CG . 16278 1 1724 . 1 1 174 174 LEU N N 15 130.568 0.3 . 1 . . . . 174 L N . 16278 1 1725 . 1 1 175 175 ILE H H 1 8.889 0.03 . 1 . . . . 175 I H . 16278 1 1726 . 1 1 175 175 ILE HA H 1 4.84 0.03 . 1 . . . . 175 I HA . 16278 1 1727 . 1 1 175 175 ILE HB H 1 2.088 0.03 . 1 . . . . 175 I HB . 16278 1 1728 . 1 1 175 175 ILE HD11 H 1 0.749 0.03 . 1 . . . . 175 I HD1 . 16278 1 1729 . 1 1 175 175 ILE HD12 H 1 0.749 0.03 . 1 . . . . 175 I HD1 . 16278 1 1730 . 1 1 175 175 ILE HD13 H 1 0.749 0.03 . 1 . . . . 175 I HD1 . 16278 1 1731 . 1 1 175 175 ILE HG12 H 1 1.22 0.03 . 2 . . . . 175 I HG12 . 16278 1 1732 . 1 1 175 175 ILE HG13 H 1 1.438 0.03 . 2 . . . . 175 I HG13 . 16278 1 1733 . 1 1 175 175 ILE HG21 H 1 0.7 0.03 . 1 . . . . 175 I HG2 . 16278 1 1734 . 1 1 175 175 ILE HG22 H 1 0.7 0.03 . 1 . . . . 175 I HG2 . 16278 1 1735 . 1 1 175 175 ILE HG23 H 1 0.7 0.03 . 1 . . . . 175 I HG2 . 16278 1 1736 . 1 1 175 175 ILE CA C 13 58.847 0.3 . 1 . . . . 175 I CA . 16278 1 1737 . 1 1 175 175 ILE CB C 13 36.221 0.3 . 1 . . . . 175 I CB . 16278 1 1738 . 1 1 175 175 ILE CD1 C 13 11.157 0.3 . 1 . . . . 175 I CD1 . 16278 1 1739 . 1 1 175 175 ILE CG1 C 13 27.047 0.3 . 1 . . . . 175 I CG1 . 16278 1 1740 . 1 1 175 175 ILE CG2 C 13 17.397 0.3 . 1 . . . . 175 I CG2 . 16278 1 1741 . 1 1 175 175 ILE N N 15 123.439 0.3 . 1 . . . . 175 I N . 16278 1 1742 . 1 1 176 176 ILE H H 1 9.765 0.03 . 1 . . . . 176 I H . 16278 1 1743 . 1 1 176 176 ILE HA H 1 4.604 0.03 . 1 . . . . 176 I HA . 16278 1 1744 . 1 1 176 176 ILE HB H 1 1.976 0.03 . 1 . . . . 176 I HB . 16278 1 1745 . 1 1 176 176 ILE HD11 H 1 0.944 0.03 . 1 . . . . 176 I HD1 . 16278 1 1746 . 1 1 176 176 ILE HD12 H 1 0.944 0.03 . 1 . . . . 176 I HD1 . 16278 1 1747 . 1 1 176 176 ILE HD13 H 1 0.944 0.03 . 1 . . . . 176 I HD1 . 16278 1 1748 . 1 1 176 176 ILE HG12 H 1 1.72 0.03 . 2 . . . . 176 I HG1 . 16278 1 1749 . 1 1 176 176 ILE HG13 H 1 1.72 0.03 . 2 . . . . 176 I HG1 . 16278 1 1750 . 1 1 176 176 ILE HG21 H 1 0.927 0.03 . 1 . . . . 176 I HG2 . 16278 1 1751 . 1 1 176 176 ILE HG22 H 1 0.927 0.03 . 1 . . . . 176 I HG2 . 16278 1 1752 . 1 1 176 176 ILE HG23 H 1 0.927 0.03 . 1 . . . . 176 I HG2 . 16278 1 1753 . 1 1 176 176 ILE CA C 13 60.247 0.3 . 1 . . . . 176 I CA . 16278 1 1754 . 1 1 176 176 ILE CB C 13 40.088 0.3 . 1 . . . . 176 I CB . 16278 1 1755 . 1 1 176 176 ILE CD1 C 13 16.807 0.3 . 1 . . . . 176 I CD1 . 16278 1 1756 . 1 1 176 176 ILE CG1 C 13 27.917 0.3 . 1 . . . . 176 I CG1 . 16278 1 1757 . 1 1 176 176 ILE CG2 C 13 19.327 0.3 . 1 . . . . 176 I CG2 . 16278 1 1758 . 1 1 176 176 ILE N N 15 130.878 0.3 . 1 . . . . 176 I N . 16278 1 1759 . 1 1 177 177 GLU H H 1 9.211 0.03 . 1 . . . . 177 E H . 16278 1 1760 . 1 1 177 177 GLU HA H 1 4.83 0.03 . 1 . . . . 177 E HA . 16278 1 1761 . 1 1 177 177 GLU HB2 H 1 1.979 0.03 . 2 . . . . 177 E HB2 . 16278 1 1762 . 1 1 177 177 GLU HB3 H 1 1.858 0.03 . 2 . . . . 177 E HB3 . 16278 1 1763 . 1 1 177 177 GLU HG2 H 1 2.09 0.03 . 2 . . . . 177 E HG . 16278 1 1764 . 1 1 177 177 GLU HG3 H 1 2.09 0.03 . 2 . . . . 177 E HG . 16278 1 1765 . 1 1 177 177 GLU CA C 13 54.574 0.3 . 1 . . . . 177 E CA . 16278 1 1766 . 1 1 177 177 GLU CB C 13 32.524 0.3 . 1 . . . . 177 E CB . 16278 1 1767 . 1 1 177 177 GLU CG C 13 36.412 0.3 . 1 . . . . 177 E CG . 16278 1 1768 . 1 1 177 177 GLU N N 15 127.491 0.3 . 1 . . . . 177 E N . 16278 1 1769 . 1 1 178 178 LEU H H 1 8.739 0.03 . 1 . . . . 178 L H . 16278 1 1770 . 1 1 178 178 LEU HA H 1 4.434 0.03 . 1 . . . . 178 L HA . 16278 1 1771 . 1 1 178 178 LEU HB2 H 1 1.744 0.03 . 2 . . . . 178 L HB2 . 16278 1 1772 . 1 1 178 178 LEU HB3 H 1 1.51 0.03 . 2 . . . . 178 L HB3 . 16278 1 1773 . 1 1 178 178 LEU HD11 H 1 0.874 0.03 . 2 . . . . 178 L HD1 . 16278 1 1774 . 1 1 178 178 LEU HD12 H 1 0.874 0.03 . 2 . . . . 178 L HD1 . 16278 1 1775 . 1 1 178 178 LEU HD13 H 1 0.874 0.03 . 2 . . . . 178 L HD1 . 16278 1 1776 . 1 1 178 178 LEU HD21 H 1 0.79 0.03 . 2 . . . . 178 L HD2 . 16278 1 1777 . 1 1 178 178 LEU HD22 H 1 0.79 0.03 . 2 . . . . 178 L HD2 . 16278 1 1778 . 1 1 178 178 LEU HD23 H 1 0.79 0.03 . 2 . . . . 178 L HD2 . 16278 1 1779 . 1 1 178 178 LEU HG H 1 1.5 0.03 . 1 . . . . 178 L HG . 16278 1 1780 . 1 1 178 178 LEU CA C 13 55.891 0.3 . 1 . . . . 178 L CA . 16278 1 1781 . 1 1 178 178 LEU CB C 13 40.987 0.3 . 1 . . . . 178 L CB . 16278 1 1782 . 1 1 178 178 LEU CD1 C 13 24.937 0.3 . 2 . . . . 178 L CD1 . 16278 1 1783 . 1 1 178 178 LEU CD2 C 13 25.307 0.3 . 2 . . . . 178 L CD2 . 16278 1 1784 . 1 1 178 178 LEU CG C 13 29.497 0.3 . 1 . . . . 178 L CG . 16278 1 1785 . 1 1 178 178 LEU N N 15 128.503 0.3 . 1 . . . . 178 L N . 16278 1 1786 . 1 1 179 179 GLN H H 1 8.088 0.03 . 1 . . . . 179 Q H . 16278 1 1787 . 1 1 179 179 GLN HA H 1 4.476 0.03 . 1 . . . . 179 Q HA . 16278 1 1788 . 1 1 179 179 GLN HB2 H 1 1.68 0.03 . 2 . . . . 179 Q HB2 . 16278 1 1789 . 1 1 179 179 GLN HB3 H 1 1.967 0.03 . 2 . . . . 179 Q HB3 . 16278 1 1790 . 1 1 179 179 GLN HG2 H 1 2.115 0.03 . 2 . . . . 179 Q HG . 16278 1 1791 . 1 1 179 179 GLN HG3 H 1 2.115 0.03 . 2 . . . . 179 Q HG . 16278 1 1792 . 1 1 179 179 GLN CA C 13 54.445 0.3 . 1 . . . . 179 Q CA . 16278 1 1793 . 1 1 179 179 GLN CB C 13 30.367 0.3 . 1 . . . . 179 Q CB . 16278 1 1794 . 1 1 179 179 GLN CG C 13 33.567 0.3 . 1 . . . . 179 Q CG . 16278 1 1795 . 1 1 179 179 GLN N N 15 122.724 0.3 . 1 . . . . 179 Q N . 16278 1 1796 . 1 1 180 180 ASN H H 1 8.587 0.03 . 1 . . . . 180 N H . 16278 1 1797 . 1 1 180 180 ASN HA H 1 4.808 0.03 . 1 . . . . 180 N HA . 16278 1 1798 . 1 1 180 180 ASN HB2 H 1 2.859 0.03 . 2 . . . . 180 N HB2 . 16278 1 1799 . 1 1 180 180 ASN HB3 H 1 2.625 0.03 . 2 . . . . 180 N HB3 . 16278 1 1800 . 1 1 180 180 ASN CA C 13 52.867 0.3 . 1 . . . . 180 N CA . 16278 1 1801 . 1 1 180 180 ASN CB C 13 40.052 0.3 . 1 . . . . 180 N CB . 16278 1 1802 . 1 1 180 180 ASN N N 15 121.347 0.3 . 1 . . . . 180 N N . 16278 1 1803 . 1 1 181 181 ASP H H 1 8.124 0.03 . 1 . . . . 181 D H . 16278 1 1804 . 1 1 181 181 ASP N N 15 126.009 0.3 . 1 . . . . 181 D N . 16278 1 1805 . 3 3 1 1 HEM HHB H 1 9.493 0.03 . . . . . . . HEM HHB . 16278 1 1806 . 3 3 1 1 HEM HHD H 1 9.569 0.03 . . . . . . . HEM HHD . 16278 1 1807 . 3 3 1 1 HEM HBC1 H 1 5.985 0.03 . . . . . . . HEM HBC1 . 16278 1 1808 . 3 3 1 1 HEM HMA1 H 1 3.629 0.03 . . . . . . . HEM HMA1 . 16278 1 1809 . 3 3 1 1 HEM HMC1 H 1 3.261 0.03 . . . . . . . HEM HMC1 . 16278 1 1810 . 3 3 1 1 HEM HHA H 1 9.545 0.03 . . . . . . . HEM HHA . 16278 1 1811 . 3 3 1 1 HEM HBC2 H 1 5.578 0.03 . . . . . . . HEM HBC2 . 16278 1 1812 . 3 3 1 1 HEM HAB H 1 8.047 0.03 . . . . . . . HEM HAB . 16278 1 1813 . 3 3 1 1 HEM HHC H 1 9.518 0.03 . . . . . . . HEM HHC . 16278 1 1814 . 3 3 1 1 HEM HBB1 H 1 5.416 0.03 . . . . . . . HEM HBB1 . 16278 1 1815 . 3 3 1 1 HEM HAC H 1 8.135 0.03 . . . . . . . HEM HAC . 16278 1 1816 . 3 3 1 1 HEM HMD1 H 1 2.659 0.03 . . . . . . . HEM HMD1 . 16278 1 1817 . 3 3 1 1 HEM HBB2 H 1 5.595 0.03 . . . . . . . HEM HBB2 . 16278 1 1818 . 4 4 1 1 IMD HD1 H 1 10.596 0.03 . . . . . . . IMD HD1 . 16278 1 stop_ save_