data_4027 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4027 _Entry.Title ; Sequence Specific 1H, 13C, and 15N assignment of the S. aureus TMP-resistant dihydrofolate reductase mutant DHFR(F98Y) in the ternary complex with TMP and NADPH ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1997-03-11 _Entry.Accession_date 1997-04-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Serge Altmann . . . 4027 2 Alexander Labhardt . M. . 4027 3 Hans Senn . . . 4027 4 Kurt Wuthrich . . . 4027 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4027 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 673 4027 '15N chemical shifts' 165 4027 '1H chemical shifts' 1152 4027 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 . . 1999-10-10 . reformat BMRB 'Format updated to NMR-STAR version 2.1' 4027 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4027 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 97399849 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Altmann, S., Labhardt, A. M., Senn, H., and Wuthrich, K., "Sequence-Specific 1H, 13C, and 15N assignment of the TMP-resistant dihydrofolate reductase mutant DHFR(F98Y) in the ternary complex with TMP and NADPH," J. Biomol. NMR 9, 445-446 (1997). ; _Citation.Title ; Sequence-Specific 1H, 13C, and 15N assignment of the TMP-resistant dihydrofolate reductase mutant DHFR(F98Y) in the ternary complex with TMP and NADPH ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of Biomolecular NMR' _Citation.Journal_volume 9 _Citation.Journal_issue 4 _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 445 _Citation.Page_last 446 _Citation.Year 1997 _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 Serge Altmann . . . 4027 1 2 Alexander Labhardt . M. . 4027 1 3 Hans Senn . . . 4027 1 4 Kurt Wuthrich . . . 4027 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DHFR(F98Y) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DHFR(F98Y) _Assembly.Entry_ID 4027 _Assembly.ID 1 _Assembly.Name 'S. aureus DHFR(F98Y)-NADPH-TMP ternary complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4027 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 DHFR(F98Y) 1 $DHFR(F98Y) . . . native . . . . . 4027 1 2 trimethoprim 2 $TMP . . . native . . . . . 4027 1 3 NADPH 3 $NDP . . . native . . . . . 4027 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID DHFR(F98Y) abbreviation 4027 1 'S. aureus DHFR(F98Y)-NADPH-TMP ternary complex' system 4027 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR(F98Y) _Entity.Sf_category entity _Entity.Sf_framecode DHFR(F98Y) _Entity.Entry_ID 4027 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Dihydrofolate reductase' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TLSILVAHDLQRVIGFENQL PWHLPNDLKHVKKLSTGHTL VMGRKTFESIGKPLPNRRNV VLTSDTSFNVEGVDVIHSIE DIYQLPGHVFIFGGQTLYEE MIDKVDDMYITVIEGKFRGD TFFPPYTFEDWEVASSVEGK LDEKNTIPHTFLHLIRKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 158 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2W9G . "Wild-Type Staphylococcus Aureus Dhfr In Complex With Nadph And Trimethoprim" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 2 no PDB 2W9H . "Wild-Type Staphylococcus Aureus Dhfr In Complex With Trimethoprim" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 3 no PDB 3F0B . "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3-methoxy-5-phenylphenyl)but-1-ynyl]-6" . . . . . 99.37 157 99.36 100.00 7.14e-109 . . . . 4027 1 4 no PDB 3F0Q . "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3-methoxy-5-(2,6-dimethylphenyl)phenyl" . . . . . 99.37 157 99.36 100.00 7.14e-109 . . . . 4027 1 5 no PDB 3F0S . "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3-methoxy-5-(3,5-dimethylphenyl)phenyl" . . . . . 99.37 157 99.36 100.00 7.14e-109 . . . . 4027 1 6 no PDB 3F0U . "Staphylococcus Aureus F98y Mutant Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3-methoxy-5-phenylphenyl)b" . . . . . 99.37 157 100.00 100.00 1.71e-109 . . . . 4027 1 7 no PDB 3F0V . "Staphylococcus Aureus F98y Mutant Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3-methoxy-5-(2,6-dimethylp" . . . . . 99.37 157 100.00 100.00 1.71e-109 . . . . 4027 1 8 no PDB 3F0X . "Staphylococcus Aureus F98y Mutant Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3-methoxy-5-(3,5-dimethylp" . . . . . 99.37 157 100.00 100.00 1.71e-109 . . . . 4027 1 9 no PDB 3FQ0 . "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-ynyl)-6-eth" . . . . . 99.37 157 99.36 100.00 7.14e-109 . . . . 4027 1 10 no PDB 3FQC . "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-" . . . . . 99.37 157 99.36 100.00 7.14e-109 . . . . 4027 1 11 no PDB 3FQF . "Staphylococcus Aureus F98y Mutant Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3,4,5-trimethoxyphenyl)pen" . . . . . 99.37 157 100.00 100.00 1.71e-109 . . . . 4027 1 12 no PDB 3FQO . "Staphylococcus Aureus F98y Mutant Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(2,5-dimethoxyphenyl)prop-1" . . . . . 99.37 157 100.00 100.00 1.71e-109 . . . . 4027 1 13 no PDB 3FQV . "Staphylococcus Aureus F98y Mutant Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3-methoxy-4-phenylphenyl)b" . . . . . 99.37 157 100.00 100.00 1.71e-109 . . . . 4027 1 14 no PDB 3FQZ . "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6" . . . . . 99.37 157 99.36 100.00 7.14e-109 . . . . 4027 1 15 no PDB 3FRA . "Staphylococcus Aureus F98y Dhfr Complexed With Iclaprim" . . . . . 100.00 158 100.00 100.00 3.42e-110 . . . . 4027 1 16 no PDB 3FRB . "S. Aureus F98y Dhfr Complexed With Tmp" . . . . . 100.00 158 100.00 100.00 3.42e-110 . . . . 4027 1 17 no PDB 3FRD . "S. Aureus Dhfr Complexed With Nadph And Folate" . . . . . 100.00 158 99.37 100.00 1.65e-109 . . . . 4027 1 18 no PDB 3FRE . "S. Aureus Dhfr Complexed With Nadph And Tmp" . . . . . 100.00 158 99.37 100.00 1.65e-109 . . . . 4027 1 19 no PDB 3FRF . "S. Aureus Dhfr Complexed With Nadph And Iclaprim" . . . . . 100.00 158 99.37 100.00 1.65e-109 . . . . 4027 1 20 no PDB 3FY8 . "Crystal Structure Of Staph. Aureus Dhfr Complexed With Nadph And Ar- 101" . . . . . 100.00 158 100.00 100.00 3.42e-110 . . . . 4027 1 21 no PDB 3FY9 . "Staph. Aureus Dhfr F98y Complexed With Ar-102" . . . . . 100.00 158 100.00 100.00 3.42e-110 . . . . 4027 1 22 no PDB 3FYV . "Staph. Aureus Dhfr Complexed With Nadph And Ar-102" . . . . . 100.00 158 99.37 100.00 1.65e-109 . . . . 4027 1 23 no PDB 3FYW . "Staph. Aureus Dhfr Complexed With Nadph And Ar-101" . . . . . 100.00 158 99.37 100.00 1.65e-109 . . . . 4027 1 24 no PDB 3I8A . "Staphylococcus Aureus H30n, F98y Dihydrofolate Reductase Complexed With Nadph And 2,4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-" . . . . . 99.37 157 99.36 100.00 1.39e-108 . . . . 4027 1 25 no PDB 3LG4 . "Staphylococcus Aureus V31y, F92i Mutant Dihydrofolate Reductase Complexed With Nadph And 5-[(3s)-3-(5-methoxy-2',6'-dimethylbip" . . . . . 99.37 168 98.09 98.73 8.12e-107 . . . . 4027 1 26 no PDB 3M08 . "Wild Type Dihydrofolate Reductase From Staphylococcus Aureus With Inhibitor Rab1" . . . . . 99.37 161 99.36 100.00 8.45e-109 . . . . 4027 1 27 no PDB 3M09 . "F98y Tmp-Resistant Dihydrofolate Reductase From Staphylococcus Aureus With Inhibitor Rab1" . . . . . 99.37 161 100.00 100.00 1.70e-109 . . . . 4027 1 28 no PDB 3SGY . "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 6-ethyl-5-[(3s)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-" . . . . . 99.37 167 99.36 100.00 1.68e-108 . . . . 4027 1 29 no PDB 3SH2 . "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)pyrimid" . . . . . 99.37 167 99.36 100.00 1.68e-108 . . . . 4027 1 30 no PDB 3SQY . "S. Aureus Dihydrofolate Reductase Complexed With Novel 7-Aryl-2,4- Diaminoquinazolines" . . . . . 100.00 167 99.37 100.00 2.67e-109 . . . . 4027 1 31 no PDB 3SR5 . "S. Aureus Dihydrofolate Reductase Complexed With Novel 7-Aryl-2,4- Diaminoquinazolines" . . . . . 100.00 166 99.37 100.00 3.11e-109 . . . . 4027 1 32 no PDB 3SRQ . "S. Aureus Dihydrofolate Reductase Complexed With Novel 7-Aryl-2,4- Diaminoquinazolines" . . . . . 100.00 167 99.37 100.00 2.67e-109 . . . . 4027 1 33 no PDB 3SRR . "S. Aureus Dihydrofolate Reductase Complexed With Novel 7-Aryl-2,4- Diaminoquinazolines" . . . . . 100.00 167 99.37 100.00 2.67e-109 . . . . 4027 1 34 no PDB 3SRS . "S. Aureus Dihydrofolate Reductase Complexed With Novel 7-Aryl-2,4- Diaminoquinazolines" . . . . . 100.00 167 99.37 100.00 2.67e-109 . . . . 4027 1 35 no PDB 3SRU . "S. Aureus Dihydrofolate Reductase Complexed With Novel 7-Aryl-2,4- Diaminoquinazolines" . . . . . 100.00 167 99.37 100.00 2.67e-109 . . . . 4027 1 36 no PDB 3SRW . "S. Aureus Dihydrofolate Reductase Complexed With Novel 7-Aryl-2,4- Diaminoquinazolines" . . . . . 100.00 167 99.37 100.00 2.67e-109 . . . . 4027 1 37 no PDB 4FGG . "S. Aureus Dihydrofolate Reductase Co-crystallized With Propyl-dap Isobutenyl-dihydrophthalazine Inhibitor" . . . . . 100.00 163 99.37 100.00 1.24e-109 . . . . 4027 1 38 no PDB 4FGH . "S. Aureus Dihydrofolate Reductase Co-crystallized With Ethyl-dap Isobutenyl-dihydrophthalazine Inhibitor" . . . . . 100.00 163 99.37 100.00 1.24e-109 . . . . 4027 1 39 no PDB 4LAE . "Structure-based Design Of New Dihydrofolate Reductase Antibacterial Agents: 7-(benzimidazol-1-yl)-2,4-diaminoquinazolines" . . . . . 100.00 167 99.37 100.00 2.67e-109 . . . . 4027 1 40 no PDB 4LAG . "Structure-based Design Of New Dihydrofolate Reductase Antibacterial Agents: 7-(benzimidazol-1-yl)-2,4-diaminoquinazolines" . . . . . 100.00 167 99.37 100.00 2.67e-109 . . . . 4027 1 41 no PDB 4LAH . "Structure-based Design Of New Dihydrofolate Reductase Antibacterial Agents: 7-(benzimidazol-1-yl)-2,4-diaminoquinazolines" . . . . . 100.00 167 99.37 100.00 2.67e-109 . . . . 4027 1 42 no PDB 4LEK . "Structure-based Design Of New Dihydrofolate Reductase Antibacterial Agents: 7-(benzimidazol-1-yl)-2,4-diaminoquinazolines" . . . . . 100.00 167 99.37 100.00 2.67e-109 . . . . 4027 1 43 no PDB 4Q67 . "Staphylococcus Aureus F98y Mutant Dihydrofolate Reductase Complexed With Nadph" . . . . . 99.37 160 100.00 100.00 1.09e-109 . . . . 4027 1 44 no PDB 4Q6A . "Staphylococcus Aureus V31l, F98y Mutant Dihydrofolate Reductase Complexed With Nadph" . . . . . 99.37 160 99.36 100.00 3.68e-109 . . . . 4027 1 45 no PDB 4TU5 . "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 6-ethyl-5-[(3s)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-" . . . . . 99.37 157 99.36 100.00 7.14e-109 . . . . 4027 1 46 no PDB 4XEC . "Staphylococcus Aureus Dihydrofolate Reductase Complexed With Nadph And 6-ethyl-5-[(3r)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-" . . . . . 99.37 157 99.36 100.00 7.14e-109 . . . . 4027 1 47 no DBJ BAB42519 . "dihydrofolate reductase [Staphylococcus aureus subsp. aureus N315]" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 48 no DBJ BAB57588 . "dihydrofolate reductase [Staphylococcus aureus subsp. aureus Mu50]" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 49 no DBJ BAB95181 . "dihydrofolate reductase [Staphylococcus aureus subsp. aureus MW2]" . . . . . 100.00 159 98.10 98.73 9.43e-108 . . . . 4027 1 50 no DBJ BAF67609 . "dihydrofolate reductase [Staphylococcus aureus subsp. aureus str. Newman]" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 51 no DBJ BAF78297 . "dihydrofolate reductase [Staphylococcus aureus subsp. aureus Mu3]" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 52 no EMBL CAA78910 . "dihydrofolate reductase [Staphylococcus aureus]" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 53 no EMBL CAG40436 . "dihydrofolate reductase type I [Staphylococcus aureus subsp. aureus MRSA252]" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 54 no EMBL CAG43145 . "dihydrofolate reductase type I [Staphylococcus aureus subsp. aureus MSSA476]" . . . . . 100.00 159 98.10 98.73 9.43e-108 . . . . 4027 1 55 no EMBL CAI80970 . "trimethoprim-sensitive dihydrofolate reductase [Staphylococcus aureus RF122]" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 56 no EMBL CAQ49851 . "dihydrofolate reductase [Staphylococcus aureus subsp. aureus ST398]" . . . . . 100.00 159 98.73 99.37 1.03e-108 . . . . 4027 1 57 no GB AAW36662 . "dihydrofolate reductase [Staphylococcus aureus subsp. aureus COL]" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 58 no GB ABD22190 . "dihydrofolate reductase [Staphylococcus aureus subsp. aureus USA300_FPR3757]" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 59 no GB ABD30526 . "dihydrofolate reductase [Staphylococcus aureus subsp. aureus NCTC 8325]" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 60 no GB ABQ49280 . "dihydrofolate reductase [Staphylococcus aureus subsp. aureus JH9]" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 61 no GB ABR52364 . "Dihydrofolate reductase [Staphylococcus aureus subsp. aureus JH1]" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 62 no REF WP_000175739 . "dihydrofolate reductase [Staphylococcus aureus]" . . . . . 100.00 159 98.73 100.00 3.63e-109 . . . . 4027 1 63 no REF WP_000175740 . "dihydrofolate reductase [Staphylococcus aureus]" . . . . . 100.00 159 98.10 99.37 1.11e-108 . . . . 4027 1 64 no REF WP_000175741 . "dihydrofolate reductase [Staphylococcus aureus]" . . . . . 100.00 159 98.73 99.37 1.03e-108 . . . . 4027 1 65 no REF WP_000175742 . "dihydrofolate reductase [Staphylococcus aureus]" . . . . . 100.00 159 98.73 99.37 2.27e-109 . . . . 4027 1 66 no REF WP_000175743 . "dihydrofolate reductase [Staphylococcus aureus]" . . . . . 100.00 159 98.10 98.73 1.49e-108 . . . . 4027 1 67 no SP P0A016 . "RecName: Full=Dihydrofolate reductase; Short=DHFR" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 68 no SP P0A017 . "RecName: Full=Dihydrofolate reductase; Short=DHFR" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 69 no SP P99079 . "RecName: Full=Dihydrofolate reductase; Short=DHFR" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 70 no SP Q5HFZ7 . "RecName: Full=Dihydrofolate reductase; Short=DHFR" . . . . . 100.00 159 99.37 100.00 9.27e-110 . . . . 4027 1 71 no SP Q6G9D5 . "RecName: Full=Dihydrofolate reductase; Short=DHFR" . . . . . 100.00 159 98.10 98.73 9.43e-108 . . . . 4027 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID DHFR(F98Y) abbreviation 4027 1 DHFR(F98Y) variant 4027 1 'Dihydrofolate reductase' common 4027 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 . THR . 4027 1 2 . LEU . 4027 1 3 . SER . 4027 1 4 . ILE . 4027 1 5 . LEU . 4027 1 6 . VAL . 4027 1 7 . ALA . 4027 1 8 . HIS . 4027 1 9 . ASP . 4027 1 10 . LEU . 4027 1 11 . GLN . 4027 1 12 . ARG . 4027 1 13 . VAL . 4027 1 14 . ILE . 4027 1 15 . GLY . 4027 1 16 . PHE . 4027 1 17 . GLU . 4027 1 18 . ASN . 4027 1 19 . GLN . 4027 1 20 . LEU . 4027 1 21 . PRO . 4027 1 22 . TRP . 4027 1 23 . HIS . 4027 1 24 . LEU . 4027 1 25 . PRO . 4027 1 26 . ASN . 4027 1 27 . ASP . 4027 1 28 . LEU . 4027 1 29 . LYS . 4027 1 30 . HIS . 4027 1 31 . VAL . 4027 1 32 . LYS . 4027 1 33 . LYS . 4027 1 34 . LEU . 4027 1 35 . SER . 4027 1 36 . THR . 4027 1 37 . GLY . 4027 1 38 . HIS . 4027 1 39 . THR . 4027 1 40 . LEU . 4027 1 41 . VAL . 4027 1 42 . MET . 4027 1 43 . GLY . 4027 1 44 . ARG . 4027 1 45 . LYS . 4027 1 46 . THR . 4027 1 47 . PHE . 4027 1 48 . GLU . 4027 1 49 . SER . 4027 1 50 . ILE . 4027 1 51 . GLY . 4027 1 52 . LYS . 4027 1 53 . PRO . 4027 1 54 . LEU . 4027 1 55 . PRO . 4027 1 56 . ASN . 4027 1 57 . ARG . 4027 1 58 . ARG . 4027 1 59 . ASN . 4027 1 60 . VAL . 4027 1 61 . VAL . 4027 1 62 . LEU . 4027 1 63 . THR . 4027 1 64 . SER . 4027 1 65 . ASP . 4027 1 66 . THR . 4027 1 67 . SER . 4027 1 68 . PHE . 4027 1 69 . ASN . 4027 1 70 . VAL . 4027 1 71 . GLU . 4027 1 72 . GLY . 4027 1 73 . VAL . 4027 1 74 . ASP . 4027 1 75 . VAL . 4027 1 76 . ILE . 4027 1 77 . HIS . 4027 1 78 . SER . 4027 1 79 . ILE . 4027 1 80 . GLU . 4027 1 81 . ASP . 4027 1 82 . ILE . 4027 1 83 . TYR . 4027 1 84 . GLN . 4027 1 85 . LEU . 4027 1 86 . PRO . 4027 1 87 . GLY . 4027 1 88 . HIS . 4027 1 89 . VAL . 4027 1 90 . PHE . 4027 1 91 . ILE . 4027 1 92 . PHE . 4027 1 93 . GLY . 4027 1 94 . GLY . 4027 1 95 . GLN . 4027 1 96 . THR . 4027 1 97 . LEU . 4027 1 98 . TYR . 4027 1 99 . GLU . 4027 1 100 . GLU . 4027 1 101 . MET . 4027 1 102 . ILE . 4027 1 103 . ASP . 4027 1 104 . LYS . 4027 1 105 . VAL . 4027 1 106 . ASP . 4027 1 107 . ASP . 4027 1 108 . MET . 4027 1 109 . TYR . 4027 1 110 . ILE . 4027 1 111 . THR . 4027 1 112 . VAL . 4027 1 113 . ILE . 4027 1 114 . GLU . 4027 1 115 . GLY . 4027 1 116 . LYS . 4027 1 117 . PHE . 4027 1 118 . ARG . 4027 1 119 . GLY . 4027 1 120 . ASP . 4027 1 121 . THR . 4027 1 122 . PHE . 4027 1 123 . PHE . 4027 1 124 . PRO . 4027 1 125 . PRO . 4027 1 126 . TYR . 4027 1 127 . THR . 4027 1 128 . PHE . 4027 1 129 . GLU . 4027 1 130 . ASP . 4027 1 131 . TRP . 4027 1 132 . GLU . 4027 1 133 . VAL . 4027 1 134 . ALA . 4027 1 135 . SER . 4027 1 136 . SER . 4027 1 137 . VAL . 4027 1 138 . GLU . 4027 1 139 . GLY . 4027 1 140 . LYS . 4027 1 141 . LEU . 4027 1 142 . ASP . 4027 1 143 . GLU . 4027 1 144 . LYS . 4027 1 145 . ASN . 4027 1 146 . THR . 4027 1 147 . ILE . 4027 1 148 . PRO . 4027 1 149 . HIS . 4027 1 150 . THR . 4027 1 151 . PHE . 4027 1 152 . LEU . 4027 1 153 . HIS . 4027 1 154 . LEU . 4027 1 155 . ILE . 4027 1 156 . ARG . 4027 1 157 . LYS . 4027 1 158 . LYS . 4027 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 . THR 1 1 4027 1 . LEU 2 2 4027 1 . SER 3 3 4027 1 . ILE 4 4 4027 1 . LEU 5 5 4027 1 . VAL 6 6 4027 1 . ALA 7 7 4027 1 . HIS 8 8 4027 1 . ASP 9 9 4027 1 . LEU 10 10 4027 1 . GLN 11 11 4027 1 . ARG 12 12 4027 1 . VAL 13 13 4027 1 . ILE 14 14 4027 1 . GLY 15 15 4027 1 . PHE 16 16 4027 1 . GLU 17 17 4027 1 . ASN 18 18 4027 1 . GLN 19 19 4027 1 . LEU 20 20 4027 1 . PRO 21 21 4027 1 . TRP 22 22 4027 1 . HIS 23 23 4027 1 . LEU 24 24 4027 1 . PRO 25 25 4027 1 . ASN 26 26 4027 1 . ASP 27 27 4027 1 . LEU 28 28 4027 1 . LYS 29 29 4027 1 . HIS 30 30 4027 1 . VAL 31 31 4027 1 . LYS 32 32 4027 1 . LYS 33 33 4027 1 . LEU 34 34 4027 1 . SER 35 35 4027 1 . THR 36 36 4027 1 . GLY 37 37 4027 1 . HIS 38 38 4027 1 . THR 39 39 4027 1 . LEU 40 40 4027 1 . VAL 41 41 4027 1 . MET 42 42 4027 1 . GLY 43 43 4027 1 . ARG 44 44 4027 1 . LYS 45 45 4027 1 . THR 46 46 4027 1 . PHE 47 47 4027 1 . GLU 48 48 4027 1 . SER 49 49 4027 1 . ILE 50 50 4027 1 . GLY 51 51 4027 1 . LYS 52 52 4027 1 . PRO 53 53 4027 1 . LEU 54 54 4027 1 . PRO 55 55 4027 1 . ASN 56 56 4027 1 . ARG 57 57 4027 1 . ARG 58 58 4027 1 . ASN 59 59 4027 1 . VAL 60 60 4027 1 . VAL 61 61 4027 1 . LEU 62 62 4027 1 . THR 63 63 4027 1 . SER 64 64 4027 1 . ASP 65 65 4027 1 . THR 66 66 4027 1 . SER 67 67 4027 1 . PHE 68 68 4027 1 . ASN 69 69 4027 1 . VAL 70 70 4027 1 . GLU 71 71 4027 1 . GLY 72 72 4027 1 . VAL 73 73 4027 1 . ASP 74 74 4027 1 . VAL 75 75 4027 1 . ILE 76 76 4027 1 . HIS 77 77 4027 1 . SER 78 78 4027 1 . ILE 79 79 4027 1 . GLU 80 80 4027 1 . ASP 81 81 4027 1 . ILE 82 82 4027 1 . TYR 83 83 4027 1 . GLN 84 84 4027 1 . LEU 85 85 4027 1 . PRO 86 86 4027 1 . GLY 87 87 4027 1 . HIS 88 88 4027 1 . VAL 89 89 4027 1 . PHE 90 90 4027 1 . ILE 91 91 4027 1 . PHE 92 92 4027 1 . GLY 93 93 4027 1 . GLY 94 94 4027 1 . GLN 95 95 4027 1 . THR 96 96 4027 1 . LEU 97 97 4027 1 . TYR 98 98 4027 1 . GLU 99 99 4027 1 . GLU 100 100 4027 1 . MET 101 101 4027 1 . ILE 102 102 4027 1 . ASP 103 103 4027 1 . LYS 104 104 4027 1 . VAL 105 105 4027 1 . ASP 106 106 4027 1 . ASP 107 107 4027 1 . MET 108 108 4027 1 . TYR 109 109 4027 1 . ILE 110 110 4027 1 . THR 111 111 4027 1 . VAL 112 112 4027 1 . ILE 113 113 4027 1 . GLU 114 114 4027 1 . GLY 115 115 4027 1 . LYS 116 116 4027 1 . PHE 117 117 4027 1 . ARG 118 118 4027 1 . GLY 119 119 4027 1 . ASP 120 120 4027 1 . THR 121 121 4027 1 . PHE 122 122 4027 1 . PHE 123 123 4027 1 . PRO 124 124 4027 1 . PRO 125 125 4027 1 . TYR 126 126 4027 1 . THR 127 127 4027 1 . PHE 128 128 4027 1 . GLU 129 129 4027 1 . ASP 130 130 4027 1 . TRP 131 131 4027 1 . GLU 132 132 4027 1 . VAL 133 133 4027 1 . ALA 134 134 4027 1 . SER 135 135 4027 1 . SER 136 136 4027 1 . VAL 137 137 4027 1 . GLU 138 138 4027 1 . GLY 139 139 4027 1 . LYS 140 140 4027 1 . LEU 141 141 4027 1 . ASP 142 142 4027 1 . GLU 143 143 4027 1 . LYS 144 144 4027 1 . ASN 145 145 4027 1 . THR 146 146 4027 1 . ILE 147 147 4027 1 . PRO 148 148 4027 1 . HIS 149 149 4027 1 . THR 150 150 4027 1 . PHE 151 151 4027 1 . LEU 152 152 4027 1 . HIS 153 153 4027 1 . LEU 154 154 4027 1 . ILE 155 155 4027 1 . ARG 156 156 4027 1 . LYS 157 157 4027 1 . LYS 158 158 4027 1 stop_ save_ save_TMP _Entity.Sf_category entity _Entity.Sf_framecode TMP _Entity.Entry_ID 4027 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name TMP _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 TMP _Entity.Nonpolymer_comp_label $chem_comp_TMP _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 . TMP . 4027 2 stop_ save_ save_NDP _Entity.Sf_category entity _Entity.Sf_framecode NDP _Entity.Entry_ID 4027 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name NDP _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 NDP _Entity.Nonpolymer_comp_label $chem_comp_NDP _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 . NDP . 4027 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4027 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DHFR(F98Y) . 1280 organism . 'Staphylococcus aureus' 'S. aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . . . . . . . . . 4027 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 4027 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DHFR(F98Y) . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli M15 . . . . . . . . . . . . plasmid . . pREP . . . ; For the protein preparation, Eschererichia coli M15(pREP), transformed with the DHFR(F98Y) expression plasmid, was grown at 37 degrees C. ; . . 4027 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TMP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TMP _Chem_comp.Entry_ID 4027 _Chem_comp.ID TMP _Chem_comp.Provenance . _Chem_comp.Name THYMIDINE-5'-PHOSPHATE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code TMP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TMP _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 'C10 H15 N2 O8 P' _Chem_comp.Formula_weight 322.208 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _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 Jul 12 14:06:10 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 4027 TMP CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O SMILES CACTVS 3.341 4027 TMP CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 4027 TMP CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4027 TMP GYOZYWVXFNDGLU-XLPZGREQSA-N InChIKey InChI 1.03 4027 TMP InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 InChI InChI 1.03 4027 TMP O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 4027 TMP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4027 TMP '5'-thymidylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 4027 TMP 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 P . P . . P . . N 0 . . . . no no . . . . 45.415 . 4.430 . 26.305 . -4.171 1.004 -0.095 1 . 4027 TMP O1P . O1P . . O . . N 0 . . . . no no . . . . 46.606 . 4.327 . 27.255 . -3.667 1.760 1.073 2 . 4027 TMP O2P . O2P . . O . . N 0 . . . . no no . . . . 45.614 . 5.584 . 25.151 . -4.872 2.018 -1.130 3 . 4027 TMP O3P . O3P . . O . . N 0 . . . . no yes . . . . 44.067 . 4.465 . 27.094 . -5.245 -0.090 0.397 4 . 4027 TMP O5' . O5' . . O . . N 0 . . . . no no . . . . 45.365 . 3.081 . 25.422 . -2.943 0.259 -0.823 5 . 4027 TMP C5' . C5' . . C . . N 0 . . . . no no . . . . 45.033 . 1.810 . 25.970 . -2.291 -0.533 0.172 6 . 4027 TMP C4' . C4' . . C . . R 0 . . . . no no . . . . 45.448 . 0.687 . 25.041 . -1.108 -1.271 -0.457 7 . 4027 TMP O4' . O4' . . O . . N 0 . . . . no no . . . . 44.508 . 0.694 . 23.958 . -0.042 -0.349 -0.780 8 . 4027 TMP C3' . C3' . . C . . S 0 . . . . no no . . . . 46.841 . 0.864 . 24.486 . -0.458 -2.235 0.568 9 . 4027 TMP O3' . O3' . . O . . N 0 . . . . no no . . . . 47.460 . -0.410 . 24.295 . -1.123 -3.500 0.571 10 . 4027 TMP C2' . C2' . . C . . N 0 . . . . no no . . . . 46.621 . 1.474 . 23.104 . 0.983 -2.369 0.018 11 . 4027 TMP C1' . C1' . . C . . R 0 . . . . no no . . . . 45.236 . 0.934 . 22.769 . 1.166 -1.124 -0.870 12 . 4027 TMP N1 . N1 . . N . . N 0 . . . . no no . . . . 44.448 . 1.873 . 21.942 . 2.302 -0.332 -0.392 13 . 4027 TMP C2 . C2 . . C . . N 0 . . . . no no . . . . 44.375 . 1.683 . 20.603 . 2.249 0.242 0.824 14 . 4027 TMP O2 . O2 . . O . . N 0 . . . . no no . . . . 45.003 . 0.734 . 20.067 . 1.257 0.097 1.513 15 . 4027 TMP N3 . N3 . . N . . N 0 . . . . no no . . . . 43.690 . 2.528 . 19.843 . 3.279 0.973 1.289 16 . 4027 TMP C4 . C4 . . C . . N 0 . . . . no no . . . . 43.022 . 3.574 . 20.330 . 4.387 1.139 0.540 17 . 4027 TMP O4 . O4 . . O . . N 0 . . . . no no . . . . 42.365 . 4.354 . 19.615 . 5.319 1.801 0.960 18 . 4027 TMP C5 . C5 . . C . . N 0 . . . . no no . . . . 43.074 . 3.820 . 21.771 . 4.454 0.545 -0.743 19 . 4027 TMP C5M . C5M . . C . . N 0 . . . . no no . . . . 42.347 . 4.984 . 22.405 . 5.680 0.719 -1.602 20 . 4027 TMP C6 . C6 . . C . . N 0 . . . . no no . . . . 43.822 . 2.941 . 22.516 . 3.407 -0.184 -1.185 21 . 4027 TMP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 45.652 . 6.440 . 25.562 . -5.601 2.442 -0.655 22 . 4027 TMP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 44.246 . 4.472 . 28.027 . -5.548 -0.559 -0.393 23 . 4027 TMP H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 45.555 . 1.689 . 26.931 . -2.997 -1.258 0.578 24 . 4027 TMP H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 43.943 . 1.764 . 26.109 . -1.932 0.113 0.973 25 . 4027 TMP H4' . H4' . . H . . N 0 . . . . no no . . . . 45.455 . -0.260 . 25.600 . -1.426 -1.814 -1.347 26 . 4027 TMP H3' . H3' . . H . . N 0 . . . . no no . . . . 47.471 . 1.470 . 25.154 . -0.455 -1.797 1.566 27 . 4027 TMP HO3' . HO3' . . H . . N 0 . . . . no no . . . . 47.597 . -0.560 . 23.367 . -0.617 -4.080 1.157 28 . 4027 TMP H2'1 . H2'1 . . H . . N 0 . . . . no no . . . . 46.650 . 2.573 . 23.121 . 1.082 -3.279 -0.574 29 . 4027 TMP H2'2 . H2'2 . . H . . N 0 . . . . no no . . . . 47.397 . 1.216 . 22.368 . 1.704 -2.364 0.835 30 . 4027 TMP H1' . H1' . . H . . N 0 . . . . no no . . . . 45.393 . 0.005 . 22.201 . 1.335 -1.427 -1.904 31 . 4027 TMP HN3 . HN3 . . H . . N 0 . . . . no no . . . . 43.674 . 2.372 . 18.855 . 3.224 1.380 2.168 32 . 4027 TMP H51 . H51 . . H . . N 0 . . . . no no . . . . 42.170 . 4.771 . 23.470 . 5.564 1.605 -2.227 33 . 4027 TMP H52 . H52 . . H . . N 0 . . . . no no . . . . 42.958 . 5.894 . 22.310 . 6.557 0.836 -0.965 34 . 4027 TMP H53 . H53 . . H . . N 0 . . . . no no . . . . 41.383 . 5.135 . 21.897 . 5.806 -0.159 -2.237 35 . 4027 TMP H6 . H6 . . H . . N 0 . . . . no no . . . . 43.917 . 3.099 . 23.580 . 3.441 -0.648 -2.159 36 . 4027 TMP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB P O1P no N 1 . 4027 TMP 2 . SING P O2P no N 2 . 4027 TMP 3 . SING P O3P no N 3 . 4027 TMP 4 . SING P O5' no N 4 . 4027 TMP 5 . SING O2P HOP2 no N 5 . 4027 TMP 6 . SING O3P HOP3 no N 6 . 4027 TMP 7 . SING O5' C5' no N 7 . 4027 TMP 8 . SING C5' C4' no N 8 . 4027 TMP 9 . SING C5' H5'1 no N 9 . 4027 TMP 10 . SING C5' H5'2 no N 10 . 4027 TMP 11 . SING C4' O4' no N 11 . 4027 TMP 12 . SING C4' C3' no N 12 . 4027 TMP 13 . SING C4' H4' no N 13 . 4027 TMP 14 . SING O4' C1' no N 14 . 4027 TMP 15 . SING C3' O3' no N 15 . 4027 TMP 16 . SING C3' C2' no N 16 . 4027 TMP 17 . SING C3' H3' no N 17 . 4027 TMP 18 . SING O3' HO3' no N 18 . 4027 TMP 19 . SING C2' C1' no N 19 . 4027 TMP 20 . SING C2' H2'1 no N 20 . 4027 TMP 21 . SING C2' H2'2 no N 21 . 4027 TMP 22 . SING C1' N1 no N 22 . 4027 TMP 23 . SING C1' H1' no N 23 . 4027 TMP 24 . SING N1 C2 no N 24 . 4027 TMP 25 . SING N1 C6 no N 25 . 4027 TMP 26 . DOUB C2 O2 no N 26 . 4027 TMP 27 . SING C2 N3 no N 27 . 4027 TMP 28 . SING N3 C4 no N 28 . 4027 TMP 29 . SING N3 HN3 no N 29 . 4027 TMP 30 . DOUB C4 O4 no N 30 . 4027 TMP 31 . SING C4 C5 no N 31 . 4027 TMP 32 . SING C5 C5M no N 32 . 4027 TMP 33 . DOUB C5 C6 no N 33 . 4027 TMP 34 . SING C5M H51 no N 34 . 4027 TMP 35 . SING C5M H52 no N 35 . 4027 TMP 36 . SING C5M H53 no N 36 . 4027 TMP 37 . SING C6 H6 no N 37 . 4027 TMP stop_ save_ save_chem_comp_NDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NDP _Chem_comp.Entry_ID 4027 _Chem_comp.ID NDP _Chem_comp.Provenance . _Chem_comp.Name 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NDP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NDP _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 'C21 H30 N7 O17 P3' _Chem_comp.Formula_weight 745.421 _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 1DGF _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 Jul 12 14:13:18 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ACFIXJIJDZMPPO-NNYOXOHSSA-N InChIKey InChI 1.03 4027 NDP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4027 NDP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4027 NDP InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 InChI InChI 1.03 4027 NDP NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O SMILES_CANONICAL CACTVS 3.341 4027 NDP NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O SMILES CACTVS 3.341 4027 NDP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4027 NDP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PA . PA . . P . . S 0 . . . . no no . . . . 14.861 . 11.692 . 80.503 . -1.275 0.043 -0.038 1 . 4027 NDP O1A . O1A . . O . . N 0 . . . . no no . . . . 14.841 . 12.028 . 81.946 . -1.710 -1.293 -0.500 2 . 4027 NDP O2A . O2A . . O . . N 0 . . . . no no . . . . 15.549 . 10.473 . 80.008 . -2.565 0.915 0.371 3 . 4027 NDP O5B . O5B . . O . . N 0 . . . . no no . . . . 15.390 . 12.960 . 79.658 . -0.479 0.787 -1.223 4 . 4027 NDP C5B . C5B . . C . . N 0 . . . . no no . . . . 15.048 . 14.291 . 80.053 . -1.385 0.901 -2.322 5 . 4027 NDP C4B . C4B . . C . . R 0 . . . . no no . . . . 15.898 . 15.228 . 79.208 . -0.687 1.603 -3.489 6 . 4027 NDP O4B . O4B . . O . . N 0 . . . . no no . . . . 15.467 . 16.583 . 79.405 . 0.439 0.824 -3.924 7 . 4027 NDP C3B . C3B . . C . . R 0 . . . . no no . . . . 17.372 . 15.169 . 79.595 . -1.654 1.723 -4.682 8 . 4027 NDP O3B . O3B . . O . . N 0 . . . . no no . . . . 18.120 . 14.349 . 78.693 . -1.863 3.094 -5.029 9 . 4027 NDP C2B . C2B . . C . . R 0 . . . . no no . . . . 17.842 . 16.619 . 79.536 . -0.927 0.977 -5.832 10 . 4027 NDP O2B . O2B . . O . . N 0 . . . . no no . . . . 18.974 . 16.882 . 78.682 . -1.073 1.680 -7.068 11 . 4027 NDP C1B . C1B . . C . . R 0 . . . . no no . . . . 16.607 . 17.414 . 79.124 . 0.546 1.001 -5.353 12 . 4027 NDP N9A . N9A . . N . . N 0 . . . . yes no . . . . 16.449 . 18.688 . 79.870 . 1.304 -0.099 -5.954 13 . 4027 NDP C8A . C8A . . C . . N 0 . . . . yes no . . . . 16.645 . 18.917 . 81.183 . 1.388 -1.374 -5.479 14 . 4027 NDP N7A . N7A . . N . . N 0 . . . . yes no . . . . 16.316 . 20.173 . 81.516 . 2.145 -2.090 -6.259 15 . 4027 NDP C5A . C5A . . C . . N 0 . . . . yes no . . . . 15.904 . 20.700 . 80.370 . 2.594 -1.322 -7.280 16 . 4027 NDP C6A . C6A . . C . . N 0 . . . . yes no . . . . 15.427 . 22.002 . 80.198 . 3.422 -1.544 -8.394 17 . 4027 NDP N6A . N6A . . N . . N 0 . . . . no no . . . . 15.438 . 22.917 . 81.172 . 3.976 -2.791 -8.627 18 . 4027 NDP N1A . N1A . . N . . N 0 . . . . yes no . . . . 15.048 . 22.316 . 78.931 . 3.659 -0.530 -9.219 19 . 4027 NDP C2A . C2A . . C . . N 0 . . . . yes no . . . . 15.134 . 21.440 . 77.919 . 3.134 0.662 -9.005 20 . 4027 NDP N3A . N3A . . N . . N 0 . . . . yes no . . . . 15.591 . 20.197 . 78.097 . 2.354 0.916 -7.976 21 . 4027 NDP C4A . C4A . . C . . N 0 . . . . yes no . . . . 15.981 . 19.802 . 79.324 . 2.056 -0.037 -7.100 22 . 4027 NDP O3 . O3 . . O . . N 0 . . . . no no . . . . 13.327 . 11.628 . 80.057 . -0.309 -0.118 1.238 23 . 4027 NDP PN . PN . . P . . S 0 . . . . no no . . . . 12.528 . 11.132 . 78.764 . -1.165 -0.865 2.378 24 . 4027 NDP O1N . O1N . . O . . N 0 . . . . no no . . . . 13.486 . 10.811 . 77.681 . -2.352 -0.049 2.718 25 . 4027 NDP O2N . O2N . . O . . N 0 . . . . no no . . . . 11.586 . 10.083 . 79.201 . -1.640 -2.304 1.835 26 . 4027 NDP O5D . O5D . . O . . N 0 . . . . no no . . . . 11.722 . 12.466 . 78.364 . -0.255 -1.061 3.692 27 . 4027 NDP C5D . C5D . . C . . N 0 . . . . no no . . . . 10.803 . 13.113 . 79.263 . -1.066 -1.726 4.661 28 . 4027 NDP C4D . C4D . . C . . R 0 . . . . no no . . . . 10.675 . 14.572 . 78.840 . -0.257 -1.944 5.941 29 . 4027 NDP O4D . O4D . . O . . N 0 . . . . no no . . . . 11.988 . 15.188 . 78.828 . 0.150 -0.676 6.500 30 . 4027 NDP C3D . C3D . . C . . S 0 . . . . no no . . . . 10.133 . 14.710 . 77.427 . -1.136 -2.592 7.033 31 . 4027 NDP O3D . O3D . . O . . N 0 . . . . no no . . . . 8.701 . 14.684 . 77.373 . -0.916 -4.003 7.081 32 . 4027 NDP C2D . C2D . . C . . R 0 . . . . no no . . . . 10.734 . 16.055 . 77.007 . -0.661 -1.924 8.345 33 . 4027 NDP O2D . O2D . . O . . N 0 . . . . no no . . . . 9.893 . 17.147 . 77.361 . -0.136 -2.903 9.244 34 . 4027 NDP C1D . C1D . . C . . R 0 . . . . no no . . . . 12.058 . 16.172 . 77.760 . 0.446 -0.949 7.887 35 . 4027 NDP N1N . N1N . . N . . N 0 . . . . no no . . . . 13.254 . 15.953 . 76.900 . 0.394 0.286 8.672 36 . 4027 NDP C2N . C2N . . C . . N 0 . . . . no no . . . . 13.460 . 14.684 . 76.332 . 1.485 0.682 9.394 37 . 4027 NDP C3N . C3N . . C . . N 0 . . . . no no . . . . 14.497 . 14.477 . 75.434 . 1.592 1.952 9.826 38 . 4027 NDP C7N . C7N . . C . . N 0 . . . . no no . . . . 14.570 . 13.149 . 74.676 . 2.727 2.334 10.580 39 . 4027 NDP O7N . O7N . . O . . N 0 . . . . no no . . . . 15.195 . 13.084 . 73.617 . 3.594 1.517 10.831 40 . 4027 NDP N7N . N7N . . N . . N 0 . . . . no no . . . . 13.875 . 12.134 . 75.201 . 2.848 3.602 11.019 41 . 4027 NDP C4N . C4N . . C . . N 0 . . . . no no . . . . 15.372 . 15.535 . 75.135 . 0.528 2.970 9.530 42 . 4027 NDP C5N . C5N . . C . . N 0 . . . . no no . . . . 15.197 . 16.797 . 75.724 . -0.737 2.307 9.075 43 . 4027 NDP C6N . C6N . . C . . N 0 . . . . no no . . . . 14.129 . 17.013 . 76.594 . -0.762 1.053 8.683 44 . 4027 NDP P2B . P2B . . P . . N 0 . . . . no no . . . . 20.498 . 16.705 . 79.233 . -1.639 0.622 -8.141 45 . 4027 NDP O1X . O1X . . O . . N 0 . . . . no no . . . . 20.729 . 15.259 . 78.980 . -2.944 0.099 -7.677 46 . 4027 NDP O2X . O2X . . O . . N 0 . . . . no no . . . . 20.487 . 17.102 . 80.666 . -1.829 1.351 -9.564 47 . 4027 NDP O3X . O3X . . O . . N 0 . . . . no no . . . . 21.297 . 17.612 . 78.377 . -0.597 -0.594 -8.296 48 . 4027 NDP HOA2 . HOA2 . . H . . N 0 . . . . no no . . . . 15.561 . 10.257 . 79.082 . -2.238 1.777 0.665 49 . 4027 NDP H51A . H51A . . H . . N 0 . . . . no no . . . . 13.955 . 14.504 . 79.983 . -1.703 -0.093 -2.635 50 . 4027 NDP H52A . H52A . . H . . N 0 . . . . no no . . . . 15.155 . 14.466 . 81.148 . -2.256 1.481 -2.017 51 . 4027 NDP H4B . H4B . . H . . N 0 . . . . no no . . . . 15.777 . 14.903 . 78.148 . -0.355 2.594 -3.179 52 . 4027 NDP H3B . H3B . . H . . N 0 . . . . no no . . . . 17.519 . 14.715 . 80.602 . -2.604 1.239 -4.454 53 . 4027 NDP HO3A . HO3A . . H . . N 0 . . . . no no . . . . 19.038 . 14.312 . 78.934 . -2.317 3.505 -4.281 54 . 4027 NDP H2B . H2B . . H . . N 0 . . . . no no . . . . 18.244 . 16.917 . 80.532 . -1.290 -0.046 -5.924 55 . 4027 NDP H1B . H1B . . H . . N 0 . . . . no no . . . . 16.706 . 17.682 . 78.046 . 1.011 1.958 -5.588 56 . 4027 NDP H8A . H8A . . H . . N 0 . . . . no no . . . . 17.027 . 18.168 . 81.897 . 0.898 -1.737 -4.588 57 . 4027 NDP H61A . H61A . . H . . N 0 . . . . no no . . . . 15.089 . 23.867 . 81.046 . 4.545 -2.932 -9.399 58 . 4027 NDP H62A . H62A . . H . . N 0 . . . . no no . . . . 16.396 . 22.986 . 81.514 . 3.795 -3.524 -8.018 59 . 4027 NDP H2A . H2A . . H . . N 0 . . . . no no . . . . 14.819 . 21.751 . 76.908 . 3.354 1.459 -9.700 60 . 4027 NDP H21N . H21N . . H . . N 0 . . . . no no . . . . 11.111 . 9.788 . 78.433 . -0.838 -2.803 1.626 61 . 4027 NDP H51N . H51N . . H . . N 0 . . . . no no . . . . 9.818 . 12.593 . 79.320 . -1.388 -2.690 4.267 62 . 4027 NDP H52N . H52N . . H . . N 0 . . . . no no . . . . 11.094 . 12.998 . 80.333 . -1.941 -1.115 4.884 63 . 4027 NDP H4D . H4D . . H . . N 0 . . . . no no . . . . 9.980 . 15.056 . 79.565 . 0.614 -2.566 5.737 64 . 4027 NDP H3D . H3D . . H . . N 0 . . . . no no . . . . 10.407 . 13.867 . 76.750 . -2.189 -2.377 6.853 65 . 4027 NDP HO3N . HO3N . . H . . N 0 . . . . no no . . . . 8.362 . 14.770 . 76.489 . -1.489 -4.352 7.777 66 . 4027 NDP H2D . H2D . . H . . N 0 . . . . no no . . . . 10.861 . 16.092 . 75.899 . -1.480 -1.377 8.813 67 . 4027 NDP HO2N . HO2N . . H . . N 0 . . . . no no . . . . 10.265 . 17.981 . 77.100 . -0.857 -3.514 9.444 68 . 4027 NDP H1D . H1D . . H . . N 0 . . . . no no . . . . 12.186 . 17.209 . 78.147 . 1.426 -1.417 7.981 69 . 4027 NDP H2N . H2N . . H . . N 0 . . . . no no . . . . 12.799 . 13.840 . 76.594 . 2.266 -0.028 9.619 70 . 4027 NDP H71N . H71N . . H . . N 0 . . . . no no . . . . 13.357 . 12.187 . 76.078 . 3.626 3.864 11.535 71 . 4027 NDP H72N . H72N . . H . . N 0 . . . . no no . . . . 13.923 . 11.249 . 74.695 . 2.159 4.254 10.815 72 . 4027 NDP H41N . H41N . . H . . N 0 . . . . no no . . . . 16.413 . 15.195 . 75.342 . 0.325 3.556 10.426 73 . 4027 NDP H42N . H42N . . H . . N 0 . . . . no no . . . . 15.393 . 15.667 . 74.028 . 0.888 3.634 8.743 74 . 4027 NDP H5N . H5N . . H . . N 0 . . . . no no . . . . 15.898 . 17.618 . 75.503 . -1.656 2.876 9.075 75 . 4027 NDP H6N . H6N . . H . . N 0 . . . . no no . . . . 13.977 . 18.012 . 77.035 . -1.695 0.614 8.363 76 . 4027 NDP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 21.375 . 16.998 . 80.987 . -2.169 0.684 -10.176 77 . 4027 NDP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 22.185 . 17.508 . 78.698 . 0.236 -0.211 -8.599 78 . 4027 NDP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PA O1A no N 1 . 4027 NDP 2 . SING PA O2A no N 2 . 4027 NDP 3 . SING PA O5B no N 3 . 4027 NDP 4 . SING PA O3 no N 4 . 4027 NDP 5 . SING O2A HOA2 no N 5 . 4027 NDP 6 . SING O5B C5B no N 6 . 4027 NDP 7 . SING C5B C4B no N 7 . 4027 NDP 8 . SING C5B H51A no N 8 . 4027 NDP 9 . SING C5B H52A no N 9 . 4027 NDP 10 . SING C4B O4B no N 10 . 4027 NDP 11 . SING C4B C3B no N 11 . 4027 NDP 12 . SING C4B H4B no N 12 . 4027 NDP 13 . SING O4B C1B no N 13 . 4027 NDP 14 . SING C3B O3B no N 14 . 4027 NDP 15 . SING C3B C2B no N 15 . 4027 NDP 16 . SING C3B H3B no N 16 . 4027 NDP 17 . SING O3B HO3A no N 17 . 4027 NDP 18 . SING C2B O2B no N 18 . 4027 NDP 19 . SING C2B C1B no N 19 . 4027 NDP 20 . SING C2B H2B no N 20 . 4027 NDP 21 . SING O2B P2B no N 21 . 4027 NDP 22 . SING C1B N9A no N 22 . 4027 NDP 23 . SING C1B H1B no N 23 . 4027 NDP 24 . SING N9A C8A yes N 24 . 4027 NDP 25 . SING N9A C4A yes N 25 . 4027 NDP 26 . DOUB C8A N7A yes N 26 . 4027 NDP 27 . SING C8A H8A no N 27 . 4027 NDP 28 . SING N7A C5A yes N 28 . 4027 NDP 29 . SING C5A C6A yes N 29 . 4027 NDP 30 . DOUB C5A C4A yes N 30 . 4027 NDP 31 . SING C6A N6A no N 31 . 4027 NDP 32 . DOUB C6A N1A yes N 32 . 4027 NDP 33 . SING N6A H61A no N 33 . 4027 NDP 34 . SING N6A H62A no N 34 . 4027 NDP 35 . SING N1A C2A yes N 35 . 4027 NDP 36 . DOUB C2A N3A yes N 36 . 4027 NDP 37 . SING C2A H2A no N 37 . 4027 NDP 38 . SING N3A C4A yes N 38 . 4027 NDP 39 . SING O3 PN no N 39 . 4027 NDP 40 . DOUB PN O1N no N 40 . 4027 NDP 41 . SING PN O2N no N 41 . 4027 NDP 42 . SING PN O5D no N 42 . 4027 NDP 43 . SING O2N H21N no N 43 . 4027 NDP 44 . SING O5D C5D no N 44 . 4027 NDP 45 . SING C5D C4D no N 45 . 4027 NDP 46 . SING C5D H51N no N 46 . 4027 NDP 47 . SING C5D H52N no N 47 . 4027 NDP 48 . SING C4D O4D no N 48 . 4027 NDP 49 . SING C4D C3D no N 49 . 4027 NDP 50 . SING C4D H4D no N 50 . 4027 NDP 51 . SING O4D C1D no N 51 . 4027 NDP 52 . SING C3D O3D no N 52 . 4027 NDP 53 . SING C3D C2D no N 53 . 4027 NDP 54 . SING C3D H3D no N 54 . 4027 NDP 55 . SING O3D HO3N no N 55 . 4027 NDP 56 . SING C2D O2D no N 56 . 4027 NDP 57 . SING C2D C1D no N 57 . 4027 NDP 58 . SING C2D H2D no N 58 . 4027 NDP 59 . SING O2D HO2N no N 59 . 4027 NDP 60 . SING C1D N1N no N 60 . 4027 NDP 61 . SING C1D H1D no N 61 . 4027 NDP 62 . SING N1N C2N no N 62 . 4027 NDP 63 . SING N1N C6N no N 63 . 4027 NDP 64 . DOUB C2N C3N no N 64 . 4027 NDP 65 . SING C2N H2N no N 65 . 4027 NDP 66 . SING C3N C7N no N 66 . 4027 NDP 67 . SING C3N C4N no N 67 . 4027 NDP 68 . DOUB C7N O7N no N 68 . 4027 NDP 69 . SING C7N N7N no N 69 . 4027 NDP 70 . SING N7N H71N no N 70 . 4027 NDP 71 . SING N7N H72N no N 71 . 4027 NDP 72 . SING C4N C5N no N 72 . 4027 NDP 73 . SING C4N H41N no N 73 . 4027 NDP 74 . SING C4N H42N no N 74 . 4027 NDP 75 . DOUB C5N C6N no N 75 . 4027 NDP 76 . SING C5N H5N no N 76 . 4027 NDP 77 . SING C6N H6N no N 77 . 4027 NDP 78 . DOUB P2B O1X no N 78 . 4027 NDP 79 . SING P2B O2X no N 79 . 4027 NDP 80 . SING P2B O3X no N 80 . 4027 NDP 81 . SING O2X HOP2 no N 81 . 4027 NDP 82 . SING O3X HOP3 no N 82 . 4027 NDP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4027 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Dihydrofolate reductase' . . . 1 $DHFR(F98Y) . . 2.0 . . mM . . . . 4027 1 2 D2O . . . . . . . 10 . . % . . . . 4027 1 3 H2O . . . . . . . 90 . . % . . . . 4027 1 4 NaCL . . . . . . . 68.5 . . mM . . . . 4027 1 5 KCL . . . . . . . 1.35 . . mM . . . . 4027 1 6 KH2PO4 . . . . . . . 0.75 . . mM . . . . 4027 1 7 Na2HPO4 . . . . . . . 4.0 . . mM . . . . 4027 1 stop_ save_ save_sample_two _Sample.Sf_category sample _Sample.Sf_framecode sample_two _Sample.Entry_ID 4027 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Dihydrofolate reductase' [U-15N] . . 1 $DHFR(F98Y) . . 1.0 . . mM . . . . 4027 2 2 D2O . . . . . . . 10 . . % . . . . 4027 2 3 H2O . . . . . . . 90 . . % . . . . 4027 2 4 NaCL . . . . . . . 68.5 . . mM . . . . 4027 2 5 KCL . . . . . . . 1.35 . . mM . . . . 4027 2 6 KH2PO4 . . . . . . . 0.75 . . mM . . . . 4027 2 7 Na2HPO4 . . . . . . . 4.0 . . mM . . . . 4027 2 stop_ save_ save_sample_three _Sample.Sf_category sample _Sample.Sf_framecode sample_three _Sample.Entry_ID 4027 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Dihydrofolate reductase' '[U-13C; U-15N]' . . 1 $DHFR(F98Y) . . 1.3 . . mM . . . . 4027 3 2 D2O . . . . . . . 10 . . % . . . . 4027 3 3 H2O . . . . . . . 90 . . % . . . . 4027 3 4 NaCL . . . . . . . 68.5 . . mM . . . . 4027 3 5 KCL . . . . . . . 1.35 . . mM . . . . 4027 3 6 KH2PO4 . . . . . . . 0.75 . . mM . . . . 4027 3 7 Na2HPO4 . . . . . . . 4.0 . . mM . . . . 4027 3 stop_ save_ save_sample_four _Sample.Sf_category sample _Sample.Sf_framecode sample_four _Sample.Entry_ID 4027 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Dihydrofolate reductase' '[U-13C; U-15N]' . . 1 $DHFR(F98Y) . . 1.3 . . mM . . . . 4027 4 2 D2O . . . . . . . 100 . . % . . . . 4027 4 3 NaCL . . . . . . . 68.5 . . mM . . . . 4027 4 4 KCL . . . . . . . 1.35 . . mM . . . . 4027 4 5 KH2PO4 . . . . . . . 0.75 . . mM . . . . 4027 4 6 Na2HPO4 . . . . . . . 4.0 . . mM . . . . 4027 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_DHFR(F98Y) _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_DHFR(F98Y) _Sample_condition_list.Entry_ID 4027 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.3 . na 4027 1 temperature 298 . K 4027 1 stop_ save_ ############################# # Purity of the molecules # ############################# save_molecule_purity_list _Entity_purity_list.Sf_category molecule_purity _Entity_purity_list.Sf_framecode molecule_purity_list _Entity_purity_list.Entry_ID 4027 _Entity_purity_list.ID 1 _Entity_purity_list.Details ; Mass Spectra of the protein indicate that the samples contained 60% protein with a THR at the n-terminus and 40% protein with a MET at the n-terminus. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4027 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4027 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_one Bruker AMX . 600 . . . 4027 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 4027 _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 . . . . . . . . . . . . . . . . . 1 $sample_conditions_DHFR(F98Y) . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4027 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_DHFR(F98Y) _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_DHFR(F98Y) _Chem_shift_reference.Entry_ID 4027 _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 . . indirect . . . . 1 $entry_citation . . 1 $entry_citation 4027 1 H 1 DSS 'methyl protons' . . . . ppm . internal direct . . . . 1 $entry_citation . . 1 $entry_citation 4027 1 N 15 DSS 'methyl protons' . . . . ppm . . indirect . . . . 1 $entry_citation . . 1 $entry_citation 4027 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_DHFR(F98Y) _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_DHFR(F98Y) _Assigned_chem_shift_list.Entry_ID 4027 _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_DHFR(F98Y) _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_DHFR(F98Y) _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 ; a. The assignment of the polypeptide backbone was based on 3D HNCO, CBCA(CO)NH, and 3D CBCANH experiments (Bax and Grzesiek, Acc. Chem. Res. vol. 26, pp. 131-138, (1993). Out of 149 expected signals, 148 were observed by HNCO, and these 15N/1H chemical shift pairs were transferred to the 3D CBCA(CO)NH and 3D CBCANH spectra. b. - Extent of assignments; All 1H,15N,and 13C polypeptide backbone resonances were assigned except 1Thr NH2 and 56Asn HN. - Among the nonaromatic side-chain protons only delta CH2 of 45Lys and gamma-CH2 of 101Met remained unassigned, but for part of the methylene and isopropyl groups only a single line was observed and the question of degeneracy was not further investigated. - The assignment of the aromatic protons is complete, except for those of the 8 imidazole rings of His were not assigned, and the assignments of 5 of the 10 Phe rings were incomplete. - Among the labile side-chain protons, those of all four Gln and all six Asn,H of the two Trp, two imidazole NH out of the six His, and five out of the six H of Arg were assigned. ; _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 $sample_one . 4027 1 . . 2 $sample_two . 4027 1 . . 3 $sample_three . 4027 1 . . 4 $sample_four . 4027 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 THR HA H 1 3.54 . . 1 . . . . . . . . 4027 1 2 . 1 1 1 1 THR HB H 1 2.85 . . 1 . . . . . . . . 4027 1 3 . 1 1 1 1 THR HG21 H 1 0.98 . . 1 . . . . . . . . 4027 1 4 . 1 1 1 1 THR HG22 H 1 0.98 . . 1 . . . . . . . . 4027 1 5 . 1 1 1 1 THR HG23 H 1 0.98 . . 1 . . . . . . . . 4027 1 6 . 1 1 1 1 THR C C 13 180.6 . . 1 . . . . . . . . 4027 1 7 . 1 1 1 1 THR CA C 13 62.6 . . 1 . . . . . . . . 4027 1 8 . 1 1 1 1 THR CB C 13 69.8 . . 1 . . . . . . . . 4027 1 9 . 1 1 1 1 THR CG2 C 13 21.7 . . 1 . . . . . . . . 4027 1 10 . 1 1 2 2 LEU H H 1 9.49 . . 1 . . . . . . . . 4027 1 11 . 1 1 2 2 LEU HA H 1 5.34 . . 1 . . . . . . . . 4027 1 12 . 1 1 2 2 LEU HB2 H 1 1.69 . . 1 . . . . . . . . 4027 1 13 . 1 1 2 2 LEU HB3 H 1 1.69 . . 1 . . . . . . . . 4027 1 14 . 1 1 2 2 LEU HG H 1 1.67 . . 1 . . . . . . . . 4027 1 15 . 1 1 2 2 LEU HD11 H 1 0.86 . . 1 . . . . . . . . 4027 1 16 . 1 1 2 2 LEU HD12 H 1 0.86 . . 1 . . . . . . . . 4027 1 17 . 1 1 2 2 LEU HD13 H 1 0.86 . . 1 . . . . . . . . 4027 1 18 . 1 1 2 2 LEU HD21 H 1 0.86 . . 1 . . . . . . . . 4027 1 19 . 1 1 2 2 LEU HD22 H 1 0.86 . . 1 . . . . . . . . 4027 1 20 . 1 1 2 2 LEU HD23 H 1 0.86 . . 1 . . . . . . . . 4027 1 21 . 1 1 2 2 LEU C C 13 175.7 . . 1 . . . . . . . . 4027 1 22 . 1 1 2 2 LEU CA C 13 53.9 . . 1 . . . . . . . . 4027 1 23 . 1 1 2 2 LEU CB C 13 45.2 . . 1 . . . . . . . . 4027 1 24 . 1 1 2 2 LEU CG C 13 27.7 . . 1 . . . . . . . . 4027 1 25 . 1 1 2 2 LEU CD1 C 13 25.5 . . 2 . . . . . . . . 4027 1 26 . 1 1 2 2 LEU CD2 C 13 24.8 . . 2 . . . . . . . . 4027 1 27 . 1 1 2 2 LEU N N 15 130.6 . . 1 . . . . . . . . 4027 1 28 . 1 1 3 3 SER H H 1 9.13 . . 1 . . . . . . . . 4027 1 29 . 1 1 3 3 SER HA H 1 5.99 . . 1 . . . . . . . . 4027 1 30 . 1 1 3 3 SER HB2 H 1 4.05 . . 2 . . . . . . . . 4027 1 31 . 1 1 3 3 SER HB3 H 1 3.32 . . 2 . . . . . . . . 4027 1 32 . 1 1 3 3 SER C C 13 175.8 . . 1 . . . . . . . . 4027 1 33 . 1 1 3 3 SER CA C 13 56.9 . . 1 . . . . . . . . 4027 1 34 . 1 1 3 3 SER CB C 13 66.6 . . 1 . . . . . . . . 4027 1 35 . 1 1 3 3 SER N N 15 120.6 . . 1 . . . . . . . . 4027 1 36 . 1 1 4 4 ILE H H 1 8.84 . . 1 . . . . . . . . 4027 1 37 . 1 1 4 4 ILE HA H 1 4.83 . . 1 . . . . . . . . 4027 1 38 . 1 1 4 4 ILE HB H 1 1.74 . . 1 . . . . . . . . 4027 1 39 . 1 1 4 4 ILE HG12 H 1 2.20 . . 2 . . . . . . . . 4027 1 40 . 1 1 4 4 ILE HG13 H 1 1.56 . . 2 . . . . . . . . 4027 1 41 . 1 1 4 4 ILE HG21 H 1 0.99 . . 1 . . . . . . . . 4027 1 42 . 1 1 4 4 ILE HG22 H 1 0.99 . . 1 . . . . . . . . 4027 1 43 . 1 1 4 4 ILE HG23 H 1 0.99 . . 1 . . . . . . . . 4027 1 44 . 1 1 4 4 ILE HD11 H 1 1.14 . . 1 . . . . . . . . 4027 1 45 . 1 1 4 4 ILE HD12 H 1 1.14 . . 1 . . . . . . . . 4027 1 46 . 1 1 4 4 ILE HD13 H 1 1.14 . . 1 . . . . . . . . 4027 1 47 . 1 1 4 4 ILE C C 13 174.2 . . 1 . . . . . . . . 4027 1 48 . 1 1 4 4 ILE CA C 13 62.7 . . 1 . . . . . . . . 4027 1 49 . 1 1 4 4 ILE CB C 13 41.7 . . 1 . . . . . . . . 4027 1 50 . 1 1 4 4 ILE CG1 C 13 33.1 . . 1 . . . . . . . . 4027 1 51 . 1 1 4 4 ILE CG2 C 13 18.0 . . 1 . . . . . . . . 4027 1 52 . 1 1 4 4 ILE CD1 C 13 14.2 . . 1 . . . . . . . . 4027 1 53 . 1 1 4 4 ILE N N 15 125.1 . . 1 . . . . . . . . 4027 1 54 . 1 1 5 5 LEU H H 1 8.57 . . 1 . . . . . . . . 4027 1 55 . 1 1 5 5 LEU HA H 1 5.74 . . 1 . . . . . . . . 4027 1 56 . 1 1 5 5 LEU HB2 H 1 2.01 . . 1 . . . . . . . . 4027 1 57 . 1 1 5 5 LEU HB3 H 1 2.01 . . 1 . . . . . . . . 4027 1 58 . 1 1 5 5 LEU HG H 1 2.05 . . 1 . . . . . . . . 4027 1 59 . 1 1 5 5 LEU HD11 H 1 0.86 . . 2 . . . . . . . . 4027 1 60 . 1 1 5 5 LEU HD12 H 1 0.86 . . 2 . . . . . . . . 4027 1 61 . 1 1 5 5 LEU HD13 H 1 0.86 . . 2 . . . . . . . . 4027 1 62 . 1 1 5 5 LEU HD21 H 1 0.78 . . 2 . . . . . . . . 4027 1 63 . 1 1 5 5 LEU HD22 H 1 0.78 . . 2 . . . . . . . . 4027 1 64 . 1 1 5 5 LEU HD23 H 1 0.78 . . 2 . . . . . . . . 4027 1 65 . 1 1 5 5 LEU C C 13 176.0 . . 1 . . . . . . . . 4027 1 66 . 1 1 5 5 LEU CA C 13 54.5 . . 1 . . . . . . . . 4027 1 67 . 1 1 5 5 LEU CB C 13 45.8 . . 1 . . . . . . . . 4027 1 68 . 1 1 5 5 LEU CG C 13 26.9 . . 1 . . . . . . . . 4027 1 69 . 1 1 5 5 LEU CD1 C 13 25.9 . . 2 . . . . . . . . 4027 1 70 . 1 1 5 5 LEU CD2 C 13 25.6 . . 2 . . . . . . . . 4027 1 71 . 1 1 5 5 LEU N N 15 129.9 . . 1 . . . . . . . . 4027 1 72 . 1 1 6 6 VAL H H 1 9.03 . . 1 . . . . . . . . 4027 1 73 . 1 1 6 6 VAL HA H 1 4.81 . . 1 . . . . . . . . 4027 1 74 . 1 1 6 6 VAL HB H 1 1.34 . . 1 . . . . . . . . 4027 1 75 . 1 1 6 6 VAL HG11 H 1 0.63 . . 2 . . . . . . . . 4027 1 76 . 1 1 6 6 VAL HG12 H 1 0.63 . . 2 . . . . . . . . 4027 1 77 . 1 1 6 6 VAL HG13 H 1 0.63 . . 2 . . . . . . . . 4027 1 78 . 1 1 6 6 VAL HG21 H 1 -0.23 . . 2 . . . . . . . . 4027 1 79 . 1 1 6 6 VAL HG22 H 1 -0.23 . . 2 . . . . . . . . 4027 1 80 . 1 1 6 6 VAL HG23 H 1 -0.23 . . 2 . . . . . . . . 4027 1 81 . 1 1 6 6 VAL C C 13 181.6 . . 1 . . . . . . . . 4027 1 82 . 1 1 6 6 VAL CA C 13 61.6 . . 1 . . . . . . . . 4027 1 83 . 1 1 6 6 VAL CB C 13 34.6 . . 1 . . . . . . . . 4027 1 84 . 1 1 6 6 VAL CG1 C 13 19.5 . . 1 . . . . . . . . 4027 1 85 . 1 1 6 6 VAL CG2 C 13 19.5 . . 1 . . . . . . . . 4027 1 86 . 1 1 6 6 VAL N N 15 129.2 . . 1 . . . . . . . . 4027 1 87 . 1 1 7 7 ALA H H 1 10.21 . . 1 . . . . . . . . 4027 1 88 . 1 1 7 7 ALA HA H 1 5.42 . . 1 . . . . . . . . 4027 1 89 . 1 1 7 7 ALA HB1 H 1 1.44 . . 1 . . . . . . . . 4027 1 90 . 1 1 7 7 ALA HB2 H 1 1.44 . . 1 . . . . . . . . 4027 1 91 . 1 1 7 7 ALA HB3 H 1 1.44 . . 1 . . . . . . . . 4027 1 92 . 1 1 7 7 ALA C C 13 176.0 . . 1 . . . . . . . . 4027 1 93 . 1 1 7 7 ALA CA C 13 50.3 . . 1 . . . . . . . . 4027 1 94 . 1 1 7 7 ALA CB C 13 20.2 . . 1 . . . . . . . . 4027 1 95 . 1 1 7 7 ALA N N 15 131.7 . . 1 . . . . . . . . 4027 1 96 . 1 1 8 8 HIS H H 1 8.71 . . 1 . . . . . . . . 4027 1 97 . 1 1 8 8 HIS HA H 1 5.97 . . 1 . . . . . . . . 4027 1 98 . 1 1 8 8 HIS HB2 H 1 2.88 . . 2 . . . . . . . . 4027 1 99 . 1 1 8 8 HIS HB3 H 1 2.58 . . 2 . . . . . . . . 4027 1 100 . 1 1 8 8 HIS C C 13 173.8 . . 1 . . . . . . . . 4027 1 101 . 1 1 8 8 HIS CA C 13 53.0 . . 1 . . . . . . . . 4027 1 102 . 1 1 8 8 HIS CB C 13 33.9 . . 1 . . . . . . . . 4027 1 103 . 1 1 8 8 HIS N N 15 115.8 . . 1 . . . . . . . . 4027 1 104 . 1 1 9 9 ASP H H 1 8.47 . . 1 . . . . . . . . 4027 1 105 . 1 1 9 9 ASP HA H 1 5.79 . . 1 . . . . . . . . 4027 1 106 . 1 1 9 9 ASP HB2 H 1 3.84 . . 2 . . . . . . . . 4027 1 107 . 1 1 9 9 ASP HB3 H 1 2.73 . . 2 . . . . . . . . 4027 1 108 . 1 1 9 9 ASP C C 13 181.8 . . 1 . . . . . . . . 4027 1 109 . 1 1 9 9 ASP CA C 13 52.9 . . 1 . . . . . . . . 4027 1 110 . 1 1 9 9 ASP CB C 13 41.5 . . 1 . . . . . . . . 4027 1 111 . 1 1 9 9 ASP N N 15 122.4 . . 1 . . . . . . . . 4027 1 112 . 1 1 10 10 LEU H H 1 8.16 . . 1 . . . . . . . . 4027 1 113 . 1 1 10 10 LEU HA H 1 4.32 . . 1 . . . . . . . . 4027 1 114 . 1 1 10 10 LEU HB2 H 1 1.62 . . 1 . . . . . . . . 4027 1 115 . 1 1 10 10 LEU HB3 H 1 1.62 . . 1 . . . . . . . . 4027 1 116 . 1 1 10 10 LEU HG H 1 2.13 . . 1 . . . . . . . . 4027 1 117 . 1 1 10 10 LEU HD11 H 1 0.84 . . 2 . . . . . . . . 4027 1 118 . 1 1 10 10 LEU HD12 H 1 0.84 . . 2 . . . . . . . . 4027 1 119 . 1 1 10 10 LEU HD13 H 1 0.84 . . 2 . . . . . . . . 4027 1 120 . 1 1 10 10 LEU HD21 H 1 0.75 . . 2 . . . . . . . . 4027 1 121 . 1 1 10 10 LEU HD22 H 1 0.75 . . 2 . . . . . . . . 4027 1 122 . 1 1 10 10 LEU HD23 H 1 0.75 . . 2 . . . . . . . . 4027 1 123 . 1 1 10 10 LEU C C 13 178.8 . . 1 . . . . . . . . 4027 1 124 . 1 1 10 10 LEU CA C 13 57.7 . . 1 . . . . . . . . 4027 1 125 . 1 1 10 10 LEU CB C 13 42.0 . . 1 . . . . . . . . 4027 1 126 . 1 1 10 10 LEU CG C 13 27.0 . . 1 . . . . . . . . 4027 1 127 . 1 1 10 10 LEU CD1 C 13 21.7 . . 2 . . . . . . . . 4027 1 128 . 1 1 10 10 LEU CD2 C 13 25.3 . . 2 . . . . . . . . 4027 1 129 . 1 1 10 10 LEU N N 15 115.3 . . 1 . . . . . . . . 4027 1 130 . 1 1 11 11 GLN H H 1 9.48 . . 1 . . . . . . . . 4027 1 131 . 1 1 11 11 GLN HA H 1 4.71 . . 1 . . . . . . . . 4027 1 132 . 1 1 11 11 GLN HB2 H 1 2.53 . . 2 . . . . . . . . 4027 1 133 . 1 1 11 11 GLN HB3 H 1 2.36 . . 2 . . . . . . . . 4027 1 134 . 1 1 11 11 GLN HG2 H 1 2.51 . . 1 . . . . . . . . 4027 1 135 . 1 1 11 11 GLN HG3 H 1 2.51 . . 1 . . . . . . . . 4027 1 136 . 1 1 11 11 GLN HE21 H 1 8.27 . . 2 . . . . . . . . 4027 1 137 . 1 1 11 11 GLN HE22 H 1 7.09 . . 2 . . . . . . . . 4027 1 138 . 1 1 11 11 GLN C C 13 174.5 . . 1 . . . . . . . . 4027 1 139 . 1 1 11 11 GLN CA C 13 54.4 . . 1 . . . . . . . . 4027 1 140 . 1 1 11 11 GLN CB C 13 30.1 . . 1 . . . . . . . . 4027 1 141 . 1 1 11 11 GLN CG C 13 34.7 . . 1 . . . . . . . . 4027 1 142 . 1 1 11 11 GLN N N 15 118.9 . . 1 . . . . . . . . 4027 1 143 . 1 1 11 11 GLN NE2 N 15 113.4 . . 1 . . . . . . . . 4027 1 144 . 1 1 12 12 ARG H H 1 8.14 . . 1 . . . . . . . . 4027 1 145 . 1 1 12 12 ARG HA H 1 3.34 . . 1 . . . . . . . . 4027 1 146 . 1 1 12 12 ARG HB2 H 1 2.52 . . 1 . . . . . . . . 4027 1 147 . 1 1 12 12 ARG HB3 H 1 2.52 . . 1 . . . . . . . . 4027 1 148 . 1 1 12 12 ARG HG2 H 1 1.51 . . 2 . . . . . . . . 4027 1 149 . 1 1 12 12 ARG HG3 H 1 0.44 . . 2 . . . . . . . . 4027 1 150 . 1 1 12 12 ARG HD2 H 1 3.20 . . 2 . . . . . . . . 4027 1 151 . 1 1 12 12 ARG HD3 H 1 3.11 . . 2 . . . . . . . . 4027 1 152 . 1 1 12 12 ARG HE H 1 5.88 . . 1 . . . . . . . . 4027 1 153 . 1 1 12 12 ARG C C 13 175.0 . . 1 . . . . . . . . 4027 1 154 . 1 1 12 12 ARG CA C 13 59.4 . . 1 . . . . . . . . 4027 1 155 . 1 1 12 12 ARG CB C 13 27.0 . . 1 . . . . . . . . 4027 1 156 . 1 1 12 12 ARG CG C 13 29.9 . . 1 . . . . . . . . 4027 1 157 . 1 1 12 12 ARG CD C 13 42.9 . . 1 . . . . . . . . 4027 1 158 . 1 1 12 12 ARG N N 15 109.1 . . 1 . . . . . . . . 4027 1 159 . 1 1 12 12 ARG NE N 15 83.6 . . 1 . . . . . . . . 4027 1 160 . 1 1 13 13 VAL H H 1 9.41 . . 1 . . . . . . . . 4027 1 161 . 1 1 13 13 VAL HA H 1 3.81 . . 1 . . . . . . . . 4027 1 162 . 1 1 13 13 VAL HB H 1 2.61 . . 1 . . . . . . . . 4027 1 163 . 1 1 13 13 VAL HG11 H 1 1.18 . . 2 . . . . . . . . 4027 1 164 . 1 1 13 13 VAL HG12 H 1 1.18 . . 2 . . . . . . . . 4027 1 165 . 1 1 13 13 VAL HG13 H 1 1.18 . . 2 . . . . . . . . 4027 1 166 . 1 1 13 13 VAL HG21 H 1 0.92 . . 2 . . . . . . . . 4027 1 167 . 1 1 13 13 VAL HG22 H 1 0.92 . . 2 . . . . . . . . 4027 1 168 . 1 1 13 13 VAL HG23 H 1 0.92 . . 2 . . . . . . . . 4027 1 169 . 1 1 13 13 VAL C C 13 177.9 . . 1 . . . . . . . . 4027 1 170 . 1 1 13 13 VAL CA C 13 65.5 . . 1 . . . . . . . . 4027 1 171 . 1 1 13 13 VAL CB C 13 31.9 . . 1 . . . . . . . . 4027 1 172 . 1 1 13 13 VAL CG1 C 13 24.7 . . 2 . . . . . . . . 4027 1 173 . 1 1 13 13 VAL CG2 C 13 23.6 . . 2 . . . . . . . . 4027 1 174 . 1 1 13 13 VAL N N 15 123.2 . . 1 . . . . . . . . 4027 1 175 . 1 1 14 14 ILE H H 1 8.42 . . 1 . . . . . . . . 4027 1 176 . 1 1 14 14 ILE HA H 1 5.18 . . 1 . . . . . . . . 4027 1 177 . 1 1 14 14 ILE HB H 1 2.44 . . 1 . . . . . . . . 4027 1 178 . 1 1 14 14 ILE HG12 H 1 1.14 . . 1 . . . . . . . . 4027 1 179 . 1 1 14 14 ILE HG13 H 1 1.14 . . 1 . . . . . . . . 4027 1 180 . 1 1 14 14 ILE HG21 H 1 1.22 . . 1 . . . . . . . . 4027 1 181 . 1 1 14 14 ILE HG22 H 1 1.22 . . 1 . . . . . . . . 4027 1 182 . 1 1 14 14 ILE HG23 H 1 1.22 . . 1 . . . . . . . . 4027 1 183 . 1 1 14 14 ILE HD11 H 1 1.14 . . 1 . . . . . . . . 4027 1 184 . 1 1 14 14 ILE HD12 H 1 1.14 . . 1 . . . . . . . . 4027 1 185 . 1 1 14 14 ILE HD13 H 1 1.14 . . 1 . . . . . . . . 4027 1 186 . 1 1 14 14 ILE C C 13 175.4 . . 1 . . . . . . . . 4027 1 187 . 1 1 14 14 ILE CA C 13 60.8 . . 1 . . . . . . . . 4027 1 188 . 1 1 14 14 ILE CB C 13 40.6 . . 1 . . . . . . . . 4027 1 189 . 1 1 14 14 ILE CG2 C 13 18.9 . . 1 . . . . . . . . 4027 1 190 . 1 1 14 14 ILE CD1 C 13 14.7 . . 1 . . . . . . . . 4027 1 191 . 1 1 14 14 ILE N N 15 113.7 . . 1 . . . . . . . . 4027 1 192 . 1 1 15 15 GLY H H 1 7.05 . . 1 . . . . . . . . 4027 1 193 . 1 1 15 15 GLY HA2 H 1 4.59 . . 2 . . . . . . . . 4027 1 194 . 1 1 15 15 GLY HA3 H 1 4.14 . . 2 . . . . . . . . 4027 1 195 . 1 1 15 15 GLY C C 13 172.0 . . 1 . . . . . . . . 4027 1 196 . 1 1 15 15 GLY CA C 13 45.3 . . 1 . . . . . . . . 4027 1 197 . 1 1 15 15 GLY N N 15 106.8 . . 1 . . . . . . . . 4027 1 198 . 1 1 16 16 PHE H H 1 8.64 . . 1 . . . . . . . . 4027 1 199 . 1 1 16 16 PHE HA H 1 4.71 . . 1 . . . . . . . . 4027 1 200 . 1 1 16 16 PHE HB2 H 1 3.37 . . 2 . . . . . . . . 4027 1 201 . 1 1 16 16 PHE HB3 H 1 2.57 . . 2 . . . . . . . . 4027 1 202 . 1 1 16 16 PHE HD1 H 1 6.98 . . 1 . . . . . . . . 4027 1 203 . 1 1 16 16 PHE HD2 H 1 6.98 . . 1 . . . . . . . . 4027 1 204 . 1 1 16 16 PHE HE1 H 1 7.25 . . 1 . . . . . . . . 4027 1 205 . 1 1 16 16 PHE HE2 H 1 7.25 . . 1 . . . . . . . . 4027 1 206 . 1 1 16 16 PHE C C 13 174.5 . . 1 . . . . . . . . 4027 1 207 . 1 1 16 16 PHE CA C 13 58.3 . . 1 . . . . . . . . 4027 1 208 . 1 1 16 16 PHE CB C 13 41.7 . . 1 . . . . . . . . 4027 1 209 . 1 1 16 16 PHE N N 15 119.0 . . 1 . . . . . . . . 4027 1 210 . 1 1 17 17 GLU H H 1 9.92 . . 1 . . . . . . . . 4027 1 211 . 1 1 17 17 GLU HA H 1 3.40 . . 1 . . . . . . . . 4027 1 212 . 1 1 17 17 GLU HB2 H 1 1.71 . . 2 . . . . . . . . 4027 1 213 . 1 1 17 17 GLU HB3 H 1 1.34 . . 2 . . . . . . . . 4027 1 214 . 1 1 17 17 GLU HG2 H 1 1.36 . . 2 . . . . . . . . 4027 1 215 . 1 1 17 17 GLU HG3 H 1 0.66 . . 2 . . . . . . . . 4027 1 216 . 1 1 17 17 GLU C C 13 175.7 . . 1 . . . . . . . . 4027 1 217 . 1 1 17 17 GLU CA C 13 57.5 . . 1 . . . . . . . . 4027 1 218 . 1 1 17 17 GLU CB C 13 26.5 . . 1 . . . . . . . . 4027 1 219 . 1 1 17 17 GLU CG C 13 36.1 . . 1 . . . . . . . . 4027 1 220 . 1 1 17 17 GLU N N 15 129.6 . . 1 . . . . . . . . 4027 1 221 . 1 1 18 18 ASN H H 1 9.31 . . 1 . . . . . . . . 4027 1 222 . 1 1 18 18 ASN HA H 1 4.10 . . 1 . . . . . . . . 4027 1 223 . 1 1 18 18 ASN HB2 H 1 3.14 . . 2 . . . . . . . . 4027 1 224 . 1 1 18 18 ASN HB3 H 1 2.55 . . 2 . . . . . . . . 4027 1 225 . 1 1 18 18 ASN HD21 H 1 7.49 . . 2 . . . . . . . . 4027 1 226 . 1 1 18 18 ASN HD22 H 1 6.68 . . 2 . . . . . . . . 4027 1 227 . 1 1 18 18 ASN C C 13 173.9 . . 1 . . . . . . . . 4027 1 228 . 1 1 18 18 ASN CA C 13 54.8 . . 1 . . . . . . . . 4027 1 229 . 1 1 18 18 ASN CB C 13 39.1 . . 1 . . . . . . . . 4027 1 230 . 1 1 18 18 ASN N N 15 112.1 . . 1 . . . . . . . . 4027 1 231 . 1 1 18 18 ASN ND2 N 15 110.5 . . 1 . . . . . . . . 4027 1 232 . 1 1 19 19 GLN H H 1 7.66 . . 1 . . . . . . . . 4027 1 233 . 1 1 19 19 GLN HA H 1 4.51 . . 1 . . . . . . . . 4027 1 234 . 1 1 19 19 GLN HB2 H 1 2.18 . . 2 . . . . . . . . 4027 1 235 . 1 1 19 19 GLN HB3 H 1 1.87 . . 2 . . . . . . . . 4027 1 236 . 1 1 19 19 GLN HG2 H 1 2.32 . . 1 . . . . . . . . 4027 1 237 . 1 1 19 19 GLN HG3 H 1 2.32 . . 1 . . . . . . . . 4027 1 238 . 1 1 19 19 GLN HE21 H 1 7.46 . . 2 . . . . . . . . 4027 1 239 . 1 1 19 19 GLN HE22 H 1 6.96 . . 2 . . . . . . . . 4027 1 240 . 1 1 19 19 GLN C C 13 175.7 . . 1 . . . . . . . . 4027 1 241 . 1 1 19 19 GLN CA C 13 53.9 . . 1 . . . . . . . . 4027 1 242 . 1 1 19 19 GLN CB C 13 33.4 . . 1 . . . . . . . . 4027 1 243 . 1 1 19 19 GLN CG C 13 33.9 . . 1 . . . . . . . . 4027 1 244 . 1 1 19 19 GLN N N 15 116.0 . . 1 . . . . . . . . 4027 1 245 . 1 1 19 19 GLN NE2 N 15 112.0 . . 1 . . . . . . . . 4027 1 246 . 1 1 20 20 LEU H H 1 8.78 . . 1 . . . . . . . . 4027 1 247 . 1 1 20 20 LEU HA H 1 4.36 . . 1 . . . . . . . . 4027 1 248 . 1 1 20 20 LEU HB2 H 1 1.49 . . 2 . . . . . . . . 4027 1 249 . 1 1 20 20 LEU HB3 H 1 0.14 . . 2 . . . . . . . . 4027 1 250 . 1 1 20 20 LEU HG H 1 0.71 . . 1 . . . . . . . . 4027 1 251 . 1 1 20 20 LEU HD11 H 1 0.49 . . 1 . . . . . . . . 4027 1 252 . 1 1 20 20 LEU HD12 H 1 0.49 . . 1 . . . . . . . . 4027 1 253 . 1 1 20 20 LEU HD13 H 1 0.49 . . 1 . . . . . . . . 4027 1 254 . 1 1 20 20 LEU HD21 H 1 0.49 . . 1 . . . . . . . . 4027 1 255 . 1 1 20 20 LEU HD22 H 1 0.49 . . 1 . . . . . . . . 4027 1 256 . 1 1 20 20 LEU HD23 H 1 0.49 . . 1 . . . . . . . . 4027 1 257 . 1 1 20 20 LEU CA C 13 52.6 . . 1 . . . . . . . . 4027 1 258 . 1 1 20 20 LEU CB C 13 41.2 . . 1 . . . . . . . . 4027 1 259 . 1 1 20 20 LEU CG C 13 24.2 . . 1 . . . . . . . . 4027 1 260 . 1 1 20 20 LEU CD1 C 13 26.6 . . 1 . . . . . . . . 4027 1 261 . 1 1 20 20 LEU CD2 C 13 26.6 . . 1 . . . . . . . . 4027 1 262 . 1 1 20 20 LEU N N 15 120.6 . . 1 . . . . . . . . 4027 1 263 . 1 1 21 21 PRO HA H 1 4.30 . . 1 . . . . . . . . 4027 1 264 . 1 1 21 21 PRO HB2 H 1 2.35 . . 2 . . . . . . . . 4027 1 265 . 1 1 21 21 PRO HB3 H 1 1.47 . . 2 . . . . . . . . 4027 1 266 . 1 1 21 21 PRO HG2 H 1 1.23 . . 2 . . . . . . . . 4027 1 267 . 1 1 21 21 PRO HG3 H 1 1.10 . . 2 . . . . . . . . 4027 1 268 . 1 1 21 21 PRO HD2 H 1 3.24 . . 2 . . . . . . . . 4027 1 269 . 1 1 21 21 PRO HD3 H 1 0.39 . . 2 . . . . . . . . 4027 1 270 . 1 1 21 21 PRO C C 13 173.6 . . 1 . . . . . . . . 4027 1 271 . 1 1 21 21 PRO CA C 13 62.2 . . 1 . . . . . . . . 4027 1 272 . 1 1 21 21 PRO CB C 13 30.8 . . 1 . . . . . . . . 4027 1 273 . 1 1 21 21 PRO CG C 13 28.2 . . 1 . . . . . . . . 4027 1 274 . 1 1 21 21 PRO CD C 13 48.8 . . 1 . . . . . . . . 4027 1 275 . 1 1 22 22 TRP H H 1 5.49 . . 1 . . . . . . . . 4027 1 276 . 1 1 22 22 TRP HA H 1 4.62 . . 1 . . . . . . . . 4027 1 277 . 1 1 22 22 TRP HB2 H 1 2.50 . . 2 . . . . . . . . 4027 1 278 . 1 1 22 22 TRP HB3 H 1 2.31 . . 2 . . . . . . . . 4027 1 279 . 1 1 22 22 TRP HD1 H 1 6.50 . . 1 . . . . . . . . 4027 1 280 . 1 1 22 22 TRP HE1 H 1 10.4 . . 1 . . . . . . . . 4027 1 281 . 1 1 22 22 TRP HE3 H 1 7.19 . . 1 . . . . . . . . 4027 1 282 . 1 1 22 22 TRP HZ2 H 1 7.10 . . 1 . . . . . . . . 4027 1 283 . 1 1 22 22 TRP HZ3 H 1 7.62 . . 1 . . . . . . . . 4027 1 284 . 1 1 22 22 TRP HH2 H 1 7.51 . . 1 . . . . . . . . 4027 1 285 . 1 1 22 22 TRP C C 13 173.9 . . 1 . . . . . . . . 4027 1 286 . 1 1 22 22 TRP CA C 13 54.3 . . 1 . . . . . . . . 4027 1 287 . 1 1 22 22 TRP CB C 13 30.4 . . 1 . . . . . . . . 4027 1 288 . 1 1 22 22 TRP CD1 C 13 126.1 . . 1 . . . . . . . . 4027 1 289 . 1 1 22 22 TRP CZ2 C 13 114.6 . . 1 . . . . . . . . 4027 1 290 . 1 1 22 22 TRP CH2 C 13 124.3 . . 1 . . . . . . . . 4027 1 291 . 1 1 22 22 TRP N N 15 109.6 . . 1 . . . . . . . . 4027 1 292 . 1 1 22 22 TRP NE1 N 15 128.4 . . 1 . . . . . . . . 4027 1 293 . 1 1 23 23 HIS H H 1 8.69 . . 1 . . . . . . . . 4027 1 294 . 1 1 23 23 HIS HA H 1 4.91 . . 1 . . . . . . . . 4027 1 295 . 1 1 23 23 HIS HB2 H 1 2.00 . . 2 . . . . . . . . 4027 1 296 . 1 1 23 23 HIS HB3 H 1 1.85 . . 2 . . . . . . . . 4027 1 297 . 1 1 23 23 HIS C C 13 173.4 . . 1 . . . . . . . . 4027 1 298 . 1 1 23 23 HIS CA C 13 55.5 . . 1 . . . . . . . . 4027 1 299 . 1 1 23 23 HIS CB C 13 31.6 . . 1 . . . . . . . . 4027 1 300 . 1 1 23 23 HIS N N 15 119.8 . . 1 . . . . . . . . 4027 1 301 . 1 1 24 24 LEU H H 1 8.83 . . 1 . . . . . . . . 4027 1 302 . 1 1 24 24 LEU HA H 1 4.70 . . 1 . . . . . . . . 4027 1 303 . 1 1 24 24 LEU HB2 H 1 1.89 . . 2 . . . . . . . . 4027 1 304 . 1 1 24 24 LEU HB3 H 1 0.87 . . 2 . . . . . . . . 4027 1 305 . 1 1 24 24 LEU HG H 1 0.95 . . 1 . . . . . . . . 4027 1 306 . 1 1 24 24 LEU HD11 H 1 0.60 . . 2 . . . . . . . . 4027 1 307 . 1 1 24 24 LEU HD12 H 1 0.60 . . 2 . . . . . . . . 4027 1 308 . 1 1 24 24 LEU HD13 H 1 0.60 . . 2 . . . . . . . . 4027 1 309 . 1 1 24 24 LEU HD21 H 1 -0.04 . . 2 . . . . . . . . 4027 1 310 . 1 1 24 24 LEU HD22 H 1 -0.04 . . 2 . . . . . . . . 4027 1 311 . 1 1 24 24 LEU HD23 H 1 -0.04 . . 2 . . . . . . . . 4027 1 312 . 1 1 24 24 LEU CA C 13 51.4 . . 1 . . . . . . . . 4027 1 313 . 1 1 24 24 LEU CB C 13 43.9 . . 1 . . . . . . . . 4027 1 314 . 1 1 24 24 LEU CG C 13 27.7 . . 1 . . . . . . . . 4027 1 315 . 1 1 24 24 LEU CD1 C 13 23.6 . . 2 . . . . . . . . 4027 1 316 . 1 1 24 24 LEU CD2 C 13 25.3 . . 2 . . . . . . . . 4027 1 317 . 1 1 24 24 LEU N N 15 126.2 . . 1 . . . . . . . . 4027 1 318 . 1 1 25 25 PRO HA H 1 4.02 . . 1 . . . . . . . . 4027 1 319 . 1 1 25 25 PRO HB2 H 1 2.36 . . 2 . . . . . . . . 4027 1 320 . 1 1 25 25 PRO HB3 H 1 2.03 . . 2 . . . . . . . . 4027 1 321 . 1 1 25 25 PRO HG2 H 1 1.97 . . 2 . . . . . . . . 4027 1 322 . 1 1 25 25 PRO HG3 H 1 1.76 . . 2 . . . . . . . . 4027 1 323 . 1 1 25 25 PRO HD2 H 1 3.54 . . 2 . . . . . . . . 4027 1 324 . 1 1 25 25 PRO HD3 H 1 2.70 . . 2 . . . . . . . . 4027 1 325 . 1 1 25 25 PRO C C 13 179.6 . . 1 . . . . . . . . 4027 1 326 . 1 1 25 25 PRO CA C 13 66.0 . . 1 . . . . . . . . 4027 1 327 . 1 1 25 25 PRO CB C 13 31.9 . . 1 . . . . . . . . 4027 1 328 . 1 1 25 25 PRO CG C 13 27.8 . . 1 . . . . . . . . 4027 1 329 . 1 1 25 25 PRO CD C 13 50.2 . . 1 . . . . . . . . 4027 1 330 . 1 1 26 26 ASN H H 1 9.95 . . 1 . . . . . . . . 4027 1 331 . 1 1 26 26 ASN HA H 1 4.48 . . 1 . . . . . . . . 4027 1 332 . 1 1 26 26 ASN HB2 H 1 2.83 . . 2 . . . . . . . . 4027 1 333 . 1 1 26 26 ASN HB3 H 1 2.58 . . 2 . . . . . . . . 4027 1 334 . 1 1 26 26 ASN HD21 H 1 9.19 . . 2 . . . . . . . . 4027 1 335 . 1 1 26 26 ASN HD22 H 1 7.29 . . 2 . . . . . . . . 4027 1 336 . 1 1 26 26 ASN C C 13 179.7 . . 1 . . . . . . . . 4027 1 337 . 1 1 26 26 ASN CA C 13 55.8 . . 1 . . . . . . . . 4027 1 338 . 1 1 26 26 ASN CB C 13 37.6 . . 1 . . . . . . . . 4027 1 339 . 1 1 26 26 ASN N N 15 116.5 . . 1 . . . . . . . . 4027 1 340 . 1 1 26 26 ASN ND2 N 15 113.1 . . 1 . . . . . . . . 4027 1 341 . 1 1 27 27 ASP H H 1 7.72 . . 1 . . . . . . . . 4027 1 342 . 1 1 27 27 ASP HA H 1 4.65 . . 1 . . . . . . . . 4027 1 343 . 1 1 27 27 ASP HB2 H 1 2.87 . . 2 . . . . . . . . 4027 1 344 . 1 1 27 27 ASP HB3 H 1 2.35 . . 2 . . . . . . . . 4027 1 345 . 1 1 27 27 ASP C C 13 176.4 . . 1 . . . . . . . . 4027 1 346 . 1 1 27 27 ASP CA C 13 58.0 . . 1 . . . . . . . . 4027 1 347 . 1 1 27 27 ASP CB C 13 43.4 . . 1 . . . . . . . . 4027 1 348 . 1 1 27 27 ASP N N 15 119.1 . . 1 . . . . . . . . 4027 1 349 . 1 1 28 28 LEU H H 1 7.02 . . 1 . . . . . . . . 4027 1 350 . 1 1 28 28 LEU HA H 1 3.95 . . 1 . . . . . . . . 4027 1 351 . 1 1 28 28 LEU HB2 H 1 2.10 . . 2 . . . . . . . . 4027 1 352 . 1 1 28 28 LEU HB3 H 1 1.46 . . 2 . . . . . . . . 4027 1 353 . 1 1 28 28 LEU HG H 1 1.74 . . 1 . . . . . . . . 4027 1 354 . 1 1 28 28 LEU HD11 H 1 0.98 . . 2 . . . . . . . . 4027 1 355 . 1 1 28 28 LEU HD12 H 1 0.98 . . 2 . . . . . . . . 4027 1 356 . 1 1 28 28 LEU HD13 H 1 0.98 . . 2 . . . . . . . . 4027 1 357 . 1 1 28 28 LEU HD21 H 1 0.63 . . 2 . . . . . . . . 4027 1 358 . 1 1 28 28 LEU HD22 H 1 0.63 . . 2 . . . . . . . . 4027 1 359 . 1 1 28 28 LEU HD23 H 1 0.63 . . 2 . . . . . . . . 4027 1 360 . 1 1 28 28 LEU C C 13 179.8 . . 1 . . . . . . . . 4027 1 361 . 1 1 28 28 LEU CA C 13 57.6 . . 1 . . . . . . . . 4027 1 362 . 1 1 28 28 LEU CB C 13 39.4 . . 1 . . . . . . . . 4027 1 363 . 1 1 28 28 LEU CG C 13 27.0 . . 1 . . . . . . . . 4027 1 364 . 1 1 28 28 LEU CD1 C 13 25.3 . . 2 . . . . . . . . 4027 1 365 . 1 1 28 28 LEU CD2 C 13 20.9 . . 2 . . . . . . . . 4027 1 366 . 1 1 28 28 LEU N N 15 117.1 . . 1 . . . . . . . . 4027 1 367 . 1 1 29 29 LYS H H 1 8.32 . . 1 . . . . . . . . 4027 1 368 . 1 1 29 29 LYS HA H 1 3.91 . . 1 . . . . . . . . 4027 1 369 . 1 1 29 29 LYS HB2 H 1 1.86 . . 1 . . . . . . . . 4027 1 370 . 1 1 29 29 LYS HB3 H 1 1.86 . . 1 . . . . . . . . 4027 1 371 . 1 1 29 29 LYS HG2 H 1 1.55 . . 2 . . . . . . . . 4027 1 372 . 1 1 29 29 LYS HG3 H 1 1.41 . . 2 . . . . . . . . 4027 1 373 . 1 1 29 29 LYS HD2 H 1 1.71 . . 1 . . . . . . . . 4027 1 374 . 1 1 29 29 LYS HD3 H 1 1.71 . . 1 . . . . . . . . 4027 1 375 . 1 1 29 29 LYS HE2 H 1 2.95 . . 1 . . . . . . . . 4027 1 376 . 1 1 29 29 LYS HE3 H 1 2.95 . . 1 . . . . . . . . 4027 1 377 . 1 1 29 29 LYS C C 13 178.7 . . 1 . . . . . . . . 4027 1 378 . 1 1 29 29 LYS CA C 13 59.8 . . 1 . . . . . . . . 4027 1 379 . 1 1 29 29 LYS CB C 13 32.8 . . 1 . . . . . . . . 4027 1 380 . 1 1 29 29 LYS CG C 13 25.3 . . 1 . . . . . . . . 4027 1 381 . 1 1 29 29 LYS CD C 13 29.7 . . 1 . . . . . . . . 4027 1 382 . 1 1 29 29 LYS CE C 13 42.0 . . 1 . . . . . . . . 4027 1 383 . 1 1 29 29 LYS N N 15 119.4 . . 1 . . . . . . . . 4027 1 384 . 1 1 30 30 HIS H H 1 7.59 . . 1 . . . . . . . . 4027 1 385 . 1 1 30 30 HIS HA H 1 4.22 . . 1 . . . . . . . . 4027 1 386 . 1 1 30 30 HIS HB2 H 1 3.41 . . 2 . . . . . . . . 4027 1 387 . 1 1 30 30 HIS HB3 H 1 2.71 . . 2 . . . . . . . . 4027 1 388 . 1 1 30 30 HIS C C 13 177.3 . . 1 . . . . . . . . 4027 1 389 . 1 1 30 30 HIS CA C 13 59.5 . . 1 . . . . . . . . 4027 1 390 . 1 1 30 30 HIS CB C 13 31.4 . . 1 . . . . . . . . 4027 1 391 . 1 1 30 30 HIS N N 15 122.0 . . 1 . . . . . . . . 4027 1 392 . 1 1 31 31 VAL H H 1 8.03 . . 1 . . . . . . . . 4027 1 393 . 1 1 31 31 VAL HA H 1 3.30 . . 1 . . . . . . . . 4027 1 394 . 1 1 31 31 VAL HB H 1 2.15 . . 1 . . . . . . . . 4027 1 395 . 1 1 31 31 VAL HG11 H 1 0.86 . . 1 . . . . . . . . 4027 1 396 . 1 1 31 31 VAL HG12 H 1 0.86 . . 1 . . . . . . . . 4027 1 397 . 1 1 31 31 VAL HG13 H 1 0.86 . . 1 . . . . . . . . 4027 1 398 . 1 1 31 31 VAL HG21 H 1 0.86 . . 1 . . . . . . . . 4027 1 399 . 1 1 31 31 VAL HG22 H 1 0.86 . . 1 . . . . . . . . 4027 1 400 . 1 1 31 31 VAL HG23 H 1 0.86 . . 1 . . . . . . . . 4027 1 401 . 1 1 31 31 VAL C C 13 179.3 . . 1 . . . . . . . . 4027 1 402 . 1 1 31 31 VAL CA C 13 65.5 . . 1 . . . . . . . . 4027 1 403 . 1 1 31 31 VAL CB C 13 31.4 . . 1 . . . . . . . . 4027 1 404 . 1 1 31 31 VAL CG1 C 13 22.8 . . 1 . . . . . . . . 4027 1 405 . 1 1 31 31 VAL CG2 C 13 21.1 . . 1 . . . . . . . . 4027 1 406 . 1 1 31 31 VAL N N 15 113.5 . . 1 . . . . . . . . 4027 1 407 . 1 1 32 32 LYS H H 1 7.94 . . 1 . . . . . . . . 4027 1 408 . 1 1 32 32 LYS HA H 1 3.57 . . 1 . . . . . . . . 4027 1 409 . 1 1 32 32 LYS HB2 H 1 1.90 . . 1 . . . . . . . . 4027 1 410 . 1 1 32 32 LYS HB3 H 1 1.90 . . 1 . . . . . . . . 4027 1 411 . 1 1 32 32 LYS HG2 H 1 1.45 . . 2 . . . . . . . . 4027 1 412 . 1 1 32 32 LYS HG3 H 1 1.16 . . 2 . . . . . . . . 4027 1 413 . 1 1 32 32 LYS HD2 H 1 1.65 . . 1 . . . . . . . . 4027 1 414 . 1 1 32 32 LYS HD3 H 1 1.65 . . 1 . . . . . . . . 4027 1 415 . 1 1 32 32 LYS HE2 H 1 2.82 . . 1 . . . . . . . . 4027 1 416 . 1 1 32 32 LYS HE3 H 1 2.82 . . 1 . . . . . . . . 4027 1 417 . 1 1 32 32 LYS C C 13 178.6 . . 1 . . . . . . . . 4027 1 418 . 1 1 32 32 LYS CA C 13 59.4 . . 1 . . . . . . . . 4027 1 419 . 1 1 32 32 LYS CB C 13 32.1 . . 1 . . . . . . . . 4027 1 420 . 1 1 32 32 LYS CG C 13 26.4 . . 1 . . . . . . . . 4027 1 421 . 1 1 32 32 LYS CD C 13 29.7 . . 1 . . . . . . . . 4027 1 422 . 1 1 32 32 LYS CE C 13 41.7 . . 1 . . . . . . . . 4027 1 423 . 1 1 32 32 LYS N N 15 122.6 . . 1 . . . . . . . . 4027 1 424 . 1 1 33 33 LYS H H 1 8.12 . . 1 . . . . . . . . 4027 1 425 . 1 1 33 33 LYS HA H 1 3.90 . . 1 . . . . . . . . 4027 1 426 . 1 1 33 33 LYS HB2 H 1 1.82 . . 1 . . . . . . . . 4027 1 427 . 1 1 33 33 LYS HB3 H 1 1.82 . . 1 . . . . . . . . 4027 1 428 . 1 1 33 33 LYS HG2 H 1 1.39 . . 2 . . . . . . . . 4027 1 429 . 1 1 33 33 LYS HG3 H 1 1.25 . . 2 . . . . . . . . 4027 1 430 . 1 1 33 33 LYS HD2 H 1 1.63 . . 2 . . . . . . . . 4027 1 431 . 1 1 33 33 LYS HD3 H 1 1.58 . . 2 . . . . . . . . 4027 1 432 . 1 1 33 33 LYS HE2 H 1 2.88 . . 1 . . . . . . . . 4027 1 433 . 1 1 33 33 LYS HE3 H 1 2.88 . . 1 . . . . . . . . 4027 1 434 . 1 1 33 33 LYS C C 13 179.5 . . 1 . . . . . . . . 4027 1 435 . 1 1 33 33 LYS CA C 13 59.5 . . 1 . . . . . . . . 4027 1 436 . 1 1 33 33 LYS CB C 13 32.0 . . 1 . . . . . . . . 4027 1 437 . 1 1 33 33 LYS CG C 13 24.9 . . 1 . . . . . . . . 4027 1 438 . 1 1 33 33 LYS CD C 13 29.2 . . 1 . . . . . . . . 4027 1 439 . 1 1 33 33 LYS CE C 13 41.7 . . 1 . . . . . . . . 4027 1 440 . 1 1 33 33 LYS N N 15 121.4 . . 1 . . . . . . . . 4027 1 441 . 1 1 34 34 LEU H H 1 7.82 . . 1 . . . . . . . . 4027 1 442 . 1 1 34 34 LEU HA H 1 3.73 . . 1 . . . . . . . . 4027 1 443 . 1 1 34 34 LEU HB2 H 1 0.92 . . 2 . . . . . . . . 4027 1 444 . 1 1 34 34 LEU HB3 H 1 0.52 . . 2 . . . . . . . . 4027 1 445 . 1 1 34 34 LEU HG H 1 0.85 . . 1 . . . . . . . . 4027 1 446 . 1 1 34 34 LEU HD11 H 1 0.03 . . 2 . . . . . . . . 4027 1 447 . 1 1 34 34 LEU HD12 H 1 0.03 . . 2 . . . . . . . . 4027 1 448 . 1 1 34 34 LEU HD13 H 1 0.03 . . 2 . . . . . . . . 4027 1 449 . 1 1 34 34 LEU HD21 H 1 -0.05 . . 2 . . . . . . . . 4027 1 450 . 1 1 34 34 LEU HD22 H 1 -0.05 . . 2 . . . . . . . . 4027 1 451 . 1 1 34 34 LEU HD23 H 1 -0.05 . . 2 . . . . . . . . 4027 1 452 . 1 1 34 34 LEU C C 13 177.5 . . 1 . . . . . . . . 4027 1 453 . 1 1 34 34 LEU CA C 13 56.9 . . 1 . . . . . . . . 4027 1 454 . 1 1 34 34 LEU CB C 13 43.0 . . 1 . . . . . . . . 4027 1 455 . 1 1 34 34 LEU CG C 13 26.6 . . 1 . . . . . . . . 4027 1 456 . 1 1 34 34 LEU CD1 C 13 23.9 . . 2 . . . . . . . . 4027 1 457 . 1 1 34 34 LEU CD2 C 13 24.5 . . 2 . . . . . . . . 4027 1 458 . 1 1 34 34 LEU N N 15 117.1 . . 1 . . . . . . . . 4027 1 459 . 1 1 35 35 SER H H 1 6.86 . . 1 . . . . . . . . 4027 1 460 . 1 1 35 35 SER HA H 1 3.89 . . 1 . . . . . . . . 4027 1 461 . 1 1 35 35 SER HB2 H 1 3.66 . . 2 . . . . . . . . 4027 1 462 . 1 1 35 35 SER HB3 H 1 2.40 . . 2 . . . . . . . . 4027 1 463 . 1 1 35 35 SER C C 13 174.3 . . 1 . . . . . . . . 4027 1 464 . 1 1 35 35 SER CA C 13 58.4 . . 1 . . . . . . . . 4027 1 465 . 1 1 35 35 SER CB C 13 65.5 . . 1 . . . . . . . . 4027 1 466 . 1 1 35 35 SER N N 15 103.2 . . 1 . . . . . . . . 4027 1 467 . 1 1 36 36 THR H H 1 7.16 . . 1 . . . . . . . . 4027 1 468 . 1 1 36 36 THR HA H 1 3.39 . . 1 . . . . . . . . 4027 1 469 . 1 1 36 36 THR HB H 1 4.04 . . 1 . . . . . . . . 4027 1 470 . 1 1 36 36 THR HG21 H 1 1.15 . . 1 . . . . . . . . 4027 1 471 . 1 1 36 36 THR HG22 H 1 1.15 . . 1 . . . . . . . . 4027 1 472 . 1 1 36 36 THR HG23 H 1 1.15 . . 1 . . . . . . . . 4027 1 473 . 1 1 36 36 THR C C 13 174.2 . . 1 . . . . . . . . 4027 1 474 . 1 1 36 36 THR CA C 13 66.5 . . 1 . . . . . . . . 4027 1 475 . 1 1 36 36 THR CB C 13 68.9 . . 1 . . . . . . . . 4027 1 476 . 1 1 36 36 THR CG2 C 13 21.3 . . 1 . . . . . . . . 4027 1 477 . 1 1 36 36 THR N N 15 121.1 . . 1 . . . . . . . . 4027 1 478 . 1 1 37 37 GLY H H 1 8.73 . . 1 . . . . . . . . 4027 1 479 . 1 1 37 37 GLY HA2 H 1 3.81 . . 2 . . . . . . . . 4027 1 480 . 1 1 37 37 GLY HA3 H 1 3.67 . . 2 . . . . . . . . 4027 1 481 . 1 1 37 37 GLY C C 13 173.4 . . 1 . . . . . . . . 4027 1 482 . 1 1 37 37 GLY CA C 13 45.3 . . 1 . . . . . . . . 4027 1 483 . 1 1 37 37 GLY N N 15 114.0 . . 1 . . . . . . . . 4027 1 484 . 1 1 38 38 HIS H H 1 7.63 . . 1 . . . . . . . . 4027 1 485 . 1 1 38 38 HIS HA H 1 5.47 . . 1 . . . . . . . . 4027 1 486 . 1 1 38 38 HIS HB2 H 1 4.16 . . 2 . . . . . . . . 4027 1 487 . 1 1 38 38 HIS HB3 H 1 2.77 . . 2 . . . . . . . . 4027 1 488 . 1 1 38 38 HIS C C 13 174.3 . . 1 . . . . . . . . 4027 1 489 . 1 1 38 38 HIS CA C 13 55.0 . . 1 . . . . . . . . 4027 1 490 . 1 1 38 38 HIS CB C 13 31.5 . . 1 . . . . . . . . 4027 1 491 . 1 1 38 38 HIS N N 15 120.0 . . 1 . . . . . . . . 4027 1 492 . 1 1 39 39 THR H H 1 8.09 . . 1 . . . . . . . . 4027 1 493 . 1 1 39 39 THR HA H 1 5.27 . . 1 . . . . . . . . 4027 1 494 . 1 1 39 39 THR HB H 1 4.11 . . 1 . . . . . . . . 4027 1 495 . 1 1 39 39 THR HG21 H 1 1.12 . . 1 . . . . . . . . 4027 1 496 . 1 1 39 39 THR HG22 H 1 1.12 . . 1 . . . . . . . . 4027 1 497 . 1 1 39 39 THR HG23 H 1 1.12 . . 1 . . . . . . . . 4027 1 498 . 1 1 39 39 THR C C 13 172.7 . . 1 . . . . . . . . 4027 1 499 . 1 1 39 39 THR CA C 13 62.7 . . 1 . . . . . . . . 4027 1 500 . 1 1 39 39 THR CB C 13 71.4 . . 1 . . . . . . . . 4027 1 501 . 1 1 39 39 THR CG2 C 13 22.7 . . 1 . . . . . . . . 4027 1 502 . 1 1 39 39 THR N N 15 116.0 . . 1 . . . . . . . . 4027 1 503 . 1 1 40 40 LEU H H 1 9.28 . . 1 . . . . . . . . 4027 1 504 . 1 1 40 40 LEU HA H 1 5.25 . . 1 . . . . . . . . 4027 1 505 . 1 1 40 40 LEU HB2 H 1 1.15 . . 1 . . . . . . . . 4027 1 506 . 1 1 40 40 LEU HB3 H 1 1.15 . . 1 . . . . . . . . 4027 1 507 . 1 1 40 40 LEU HG H 1 1.23 . . 1 . . . . . . . . 4027 1 508 . 1 1 40 40 LEU HD11 H 1 0.38 . . 2 . . . . . . . . 4027 1 509 . 1 1 40 40 LEU HD12 H 1 0.38 . . 2 . . . . . . . . 4027 1 510 . 1 1 40 40 LEU HD13 H 1 0.38 . . 2 . . . . . . . . 4027 1 511 . 1 1 40 40 LEU HD21 H 1 -0.08 . . 2 . . . . . . . . 4027 1 512 . 1 1 40 40 LEU HD22 H 1 -0.08 . . 2 . . . . . . . . 4027 1 513 . 1 1 40 40 LEU HD23 H 1 -0.08 . . 2 . . . . . . . . 4027 1 514 . 1 1 40 40 LEU C C 13 175.2 . . 1 . . . . . . . . 4027 1 515 . 1 1 40 40 LEU CA C 13 52.8 . . 1 . . . . . . . . 4027 1 516 . 1 1 40 40 LEU CB C 13 45.3 . . 1 . . . . . . . . 4027 1 517 . 1 1 40 40 LEU CG C 13 26.4 . . 1 . . . . . . . . 4027 1 518 . 1 1 40 40 LEU CD1 C 13 23.3 . . 2 . . . . . . . . 4027 1 519 . 1 1 40 40 LEU CD2 C 13 25.8 . . 2 . . . . . . . . 4027 1 520 . 1 1 40 40 LEU N N 15 125.6 . . 1 . . . . . . . . 4027 1 521 . 1 1 41 41 VAL H H 1 8.93 . . 1 . . . . . . . . 4027 1 522 . 1 1 41 41 VAL HA H 1 5.07 . . 1 . . . . . . . . 4027 1 523 . 1 1 41 41 VAL HB H 1 1.71 . . 1 . . . . . . . . 4027 1 524 . 1 1 41 41 VAL HG11 H 1 0.63 . . 1 . . . . . . . . 4027 1 525 . 1 1 41 41 VAL HG12 H 1 0.63 . . 1 . . . . . . . . 4027 1 526 . 1 1 41 41 VAL HG13 H 1 0.63 . . 1 . . . . . . . . 4027 1 527 . 1 1 41 41 VAL HG21 H 1 0.63 . . 1 . . . . . . . . 4027 1 528 . 1 1 41 41 VAL HG22 H 1 0.63 . . 1 . . . . . . . . 4027 1 529 . 1 1 41 41 VAL HG23 H 1 0.63 . . 1 . . . . . . . . 4027 1 530 . 1 1 41 41 VAL C C 13 174.2 . . 1 . . . . . . . . 4027 1 531 . 1 1 41 41 VAL CA C 13 60.6 . . 1 . . . . . . . . 4027 1 532 . 1 1 41 41 VAL CB C 13 33.6 . . 1 . . . . . . . . 4027 1 533 . 1 1 41 41 VAL CG1 C 13 22.5 . . 2 . . . . . . . . 4027 1 534 . 1 1 41 41 VAL CG2 C 13 21.1 . . 2 . . . . . . . . 4027 1 535 . 1 1 41 41 VAL N N 15 120.8 . . 1 . . . . . . . . 4027 1 536 . 1 1 42 42 MET H H 1 9.10 . . 1 . . . . . . . . 4027 1 537 . 1 1 42 42 MET HA H 1 5.65 . . 1 . . . . . . . . 4027 1 538 . 1 1 42 42 MET HB2 H 1 2.27 . . 2 . . . . . . . . 4027 1 539 . 1 1 42 42 MET HB3 H 1 1.99 . . 2 . . . . . . . . 4027 1 540 . 1 1 42 42 MET HG2 H 1 2.73 . . 2 . . . . . . . . 4027 1 541 . 1 1 42 42 MET HG3 H 1 2.46 . . 2 . . . . . . . . 4027 1 542 . 1 1 42 42 MET HE1 H 1 1.84 . . 1 . . . . . . . . 4027 1 543 . 1 1 42 42 MET HE2 H 1 1.84 . . 1 . . . . . . . . 4027 1 544 . 1 1 42 42 MET HE3 H 1 1.84 . . 1 . . . . . . . . 4027 1 545 . 1 1 42 42 MET C C 13 174.4 . . 1 . . . . . . . . 4027 1 546 . 1 1 42 42 MET CA C 13 52.3 . . 1 . . . . . . . . 4027 1 547 . 1 1 42 42 MET CB C 13 39.8 . . 1 . . . . . . . . 4027 1 548 . 1 1 42 42 MET CG C 13 31.7 . . 1 . . . . . . . . 4027 1 549 . 1 1 42 42 MET CE C 13 18.0 . . 1 . . . . . . . . 4027 1 550 . 1 1 42 42 MET N N 15 124.9 . . 1 . . . . . . . . 4027 1 551 . 1 1 43 43 GLY H H 1 9.45 . . 1 . . . . . . . . 4027 1 552 . 1 1 43 43 GLY HA2 H 1 4.28 . . 1 . . . . . . . . 4027 1 553 . 1 1 43 43 GLY HA3 H 1 4.28 . . 1 . . . . . . . . 4027 1 554 . 1 1 43 43 GLY C C 13 174.5 . . 1 . . . . . . . . 4027 1 555 . 1 1 43 43 GLY CA C 13 44.7 . . 1 . . . . . . . . 4027 1 556 . 1 1 43 43 GLY N N 15 107.1 . . 1 . . . . . . . . 4027 1 557 . 1 1 44 44 ARG H H 1 7.39 . . 1 . . . . . . . . 4027 1 558 . 1 1 44 44 ARG HA H 1 3.77 . . 1 . . . . . . . . 4027 1 559 . 1 1 44 44 ARG HB2 H 1 1.89 . . 1 . . . . . . . . 4027 1 560 . 1 1 44 44 ARG HB3 H 1 1.89 . . 1 . . . . . . . . 4027 1 561 . 1 1 44 44 ARG HG2 H 1 1.69 . . 2 . . . . . . . . 4027 1 562 . 1 1 44 44 ARG HG3 H 1 1.62 . . 2 . . . . . . . . 4027 1 563 . 1 1 44 44 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 4027 1 564 . 1 1 44 44 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 4027 1 565 . 1 1 44 44 ARG HE H 1 9.08 . . 1 . . . . . . . . 4027 1 566 . 1 1 44 44 ARG C C 13 178.3 . . 1 . . . . . . . . 4027 1 567 . 1 1 44 44 ARG CA C 13 60.5 . . 1 . . . . . . . . 4027 1 568 . 1 1 44 44 ARG CB C 13 30.7 . . 1 . . . . . . . . 4027 1 569 . 1 1 44 44 ARG CG C 13 26.7 . . 1 . . . . . . . . 4027 1 570 . 1 1 44 44 ARG CD C 13 43.4 . . 1 . . . . . . . . 4027 1 571 . 1 1 44 44 ARG N N 15 118.3 . . 1 . . . . . . . . 4027 1 572 . 1 1 44 44 ARG NE N 15 84.2 . . 1 . . . . . . . . 4027 1 573 . 1 1 45 45 LYS H H 1 7.48 . . 1 . . . . . . . . 4027 1 574 . 1 1 45 45 LYS HA H 1 4.13 . . 1 . . . . . . . . 4027 1 575 . 1 1 45 45 LYS HB2 H 1 2.19 . . 1 . . . . . . . . 4027 1 576 . 1 1 45 45 LYS HB3 H 1 2.19 . . 1 . . . . . . . . 4027 1 577 . 1 1 45 45 LYS HG2 H 1 1.47 . . 2 . . . . . . . . 4027 1 578 . 1 1 45 45 LYS HG3 H 1 1.42 . . 2 . . . . . . . . 4027 1 579 . 1 1 45 45 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 4027 1 580 . 1 1 45 45 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 4027 1 581 . 1 1 45 45 LYS C C 13 179.8 . . 1 . . . . . . . . 4027 1 582 . 1 1 45 45 LYS CA C 13 60.2 . . 1 . . . . . . . . 4027 1 583 . 1 1 45 45 LYS CB C 13 29.4 . . 1 . . . . . . . . 4027 1 584 . 1 1 45 45 LYS CG C 13 26.0 . . 1 . . . . . . . . 4027 1 585 . 1 1 45 45 LYS N N 15 114.5 . . 1 . . . . . . . . 4027 1 586 . 1 1 46 46 THR H H 1 8.61 . . 1 . . . . . . . . 4027 1 587 . 1 1 46 46 THR HA H 1 3.48 . . 1 . . . . . . . . 4027 1 588 . 1 1 46 46 THR HB H 1 4.06 . . 1 . . . . . . . . 4027 1 589 . 1 1 46 46 THR HG21 H 1 1.16 . . 1 . . . . . . . . 4027 1 590 . 1 1 46 46 THR HG22 H 1 1.16 . . 1 . . . . . . . . 4027 1 591 . 1 1 46 46 THR HG23 H 1 1.16 . . 1 . . . . . . . . 4027 1 592 . 1 1 46 46 THR C C 13 176.0 . . 1 . . . . . . . . 4027 1 593 . 1 1 46 46 THR CA C 13 69.5 . . 1 . . . . . . . . 4027 1 594 . 1 1 46 46 THR CB C 13 67.9 . . 1 . . . . . . . . 4027 1 595 . 1 1 46 46 THR CG2 C 13 21.1 . . 1 . . . . . . . . 4027 1 596 . 1 1 46 46 THR N N 15 121.6 . . 1 . . . . . . . . 4027 1 597 . 1 1 47 47 PHE H H 1 7.89 . . 1 . . . . . . . . 4027 1 598 . 1 1 47 47 PHE HA H 1 4.03 . . 1 . . . . . . . . 4027 1 599 . 1 1 47 47 PHE HB2 H 1 3.08 . . 1 . . . . . . . . 4027 1 600 . 1 1 47 47 PHE HB3 H 1 3.08 . . 1 . . . . . . . . 4027 1 601 . 1 1 47 47 PHE HD1 H 1 7.25 . . 1 . . . . . . . . 4027 1 602 . 1 1 47 47 PHE HD2 H 1 7.25 . . 1 . . . . . . . . 4027 1 603 . 1 1 47 47 PHE HE1 H 1 6.80 . . 1 . . . . . . . . 4027 1 604 . 1 1 47 47 PHE HE2 H 1 6.80 . . 1 . . . . . . . . 4027 1 605 . 1 1 47 47 PHE HZ H 1 6.99 . . 1 . . . . . . . . 4027 1 606 . 1 1 47 47 PHE C C 13 177.0 . . 1 . . . . . . . . 4027 1 607 . 1 1 47 47 PHE CA C 13 62.9 . . 1 . . . . . . . . 4027 1 608 . 1 1 47 47 PHE CB C 13 38.8 . . 1 . . . . . . . . 4027 1 609 . 1 1 47 47 PHE N N 15 119.4 . . 1 . . . . . . . . 4027 1 610 . 1 1 48 48 GLU H H 1 8.44 . . 1 . . . . . . . . 4027 1 611 . 1 1 48 48 GLU HA H 1 3.67 . . 1 . . . . . . . . 4027 1 612 . 1 1 48 48 GLU HB2 H 1 2.25 . . 2 . . . . . . . . 4027 1 613 . 1 1 48 48 GLU HB3 H 1 1.97 . . 2 . . . . . . . . 4027 1 614 . 1 1 48 48 GLU HG2 H 1 2.81 . . 1 . . . . . . . . 4027 1 615 . 1 1 48 48 GLU HG3 H 1 2.81 . . 1 . . . . . . . . 4027 1 616 . 1 1 48 48 GLU C C 13 178.9 . . 1 . . . . . . . . 4027 1 617 . 1 1 48 48 GLU CA C 13 59.3 . . 1 . . . . . . . . 4027 1 618 . 1 1 48 48 GLU CB C 13 29.3 . . 1 . . . . . . . . 4027 1 619 . 1 1 48 48 GLU CG C 13 37.6 . . 1 . . . . . . . . 4027 1 620 . 1 1 48 48 GLU N N 15 117.6 . . 1 . . . . . . . . 4027 1 621 . 1 1 49 49 SER H H 1 7.83 . . 1 . . . . . . . . 4027 1 622 . 1 1 49 49 SER HA H 1 4.08 . . 1 . . . . . . . . 4027 1 623 . 1 1 49 49 SER HB2 H 1 4.08 . . 1 . . . . . . . . 4027 1 624 . 1 1 49 49 SER HB3 H 1 4.08 . . 1 . . . . . . . . 4027 1 625 . 1 1 49 49 SER C C 13 176.7 . . 1 . . . . . . . . 4027 1 626 . 1 1 49 49 SER CA C 13 61.0 . . 1 . . . . . . . . 4027 1 627 . 1 1 49 49 SER CB C 13 63.3 . . 1 . . . . . . . . 4027 1 628 . 1 1 49 49 SER N N 15 112.9 . . 1 . . . . . . . . 4027 1 629 . 1 1 50 50 ILE H H 1 7.61 . . 1 . . . . . . . . 4027 1 630 . 1 1 50 50 ILE HA H 1 3.77 . . 1 . . . . . . . . 4027 1 631 . 1 1 50 50 ILE HB H 1 1.54 . . 1 . . . . . . . . 4027 1 632 . 1 1 50 50 ILE HG12 H 1 1.44 . . 2 . . . . . . . . 4027 1 633 . 1 1 50 50 ILE HG13 H 1 0.61 . . 2 . . . . . . . . 4027 1 634 . 1 1 50 50 ILE HG21 H 1 0.79 . . 1 . . . . . . . . 4027 1 635 . 1 1 50 50 ILE HG22 H 1 0.79 . . 1 . . . . . . . . 4027 1 636 . 1 1 50 50 ILE HG23 H 1 0.79 . . 1 . . . . . . . . 4027 1 637 . 1 1 50 50 ILE HD11 H 1 0.36 . . 1 . . . . . . . . 4027 1 638 . 1 1 50 50 ILE HD12 H 1 0.36 . . 1 . . . . . . . . 4027 1 639 . 1 1 50 50 ILE HD13 H 1 0.36 . . 1 . . . . . . . . 4027 1 640 . 1 1 50 50 ILE C C 13 179.3 . . 1 . . . . . . . . 4027 1 641 . 1 1 50 50 ILE CA C 13 64.8 . . 1 . . . . . . . . 4027 1 642 . 1 1 50 50 ILE CB C 13 38.7 . . 1 . . . . . . . . 4027 1 643 . 1 1 50 50 ILE CG1 C 13 28.4 . . 1 . . . . . . . . 4027 1 644 . 1 1 50 50 ILE CG2 C 13 17.2 . . 1 . . . . . . . . 4027 1 645 . 1 1 50 50 ILE CD1 C 13 14.2 . . 1 . . . . . . . . 4027 1 646 . 1 1 50 50 ILE N N 15 118.3 . . 1 . . . . . . . . 4027 1 647 . 1 1 51 51 GLY H H 1 8.62 . . 1 . . . . . . . . 4027 1 648 . 1 1 51 51 GLY HA2 H 1 4.03 . . 2 . . . . . . . . 4027 1 649 . 1 1 51 51 GLY HA3 H 1 3.11 . . 2 . . . . . . . . 4027 1 650 . 1 1 51 51 GLY C C 13 173.2 . . 1 . . . . . . . . 4027 1 651 . 1 1 51 51 GLY CA C 13 46.3 . . 1 . . . . . . . . 4027 1 652 . 1 1 51 51 GLY N N 15 108.3 . . 1 . . . . . . . . 4027 1 653 . 1 1 52 52 LYS H H 1 6.96 . . 1 . . . . . . . . 4027 1 654 . 1 1 52 52 LYS HA H 1 4.70 . . 1 . . . . . . . . 4027 1 655 . 1 1 52 52 LYS HB2 H 1 1.86 . . 1 . . . . . . . . 4027 1 656 . 1 1 52 52 LYS HB3 H 1 1.86 . . 1 . . . . . . . . 4027 1 657 . 1 1 52 52 LYS HG2 H 1 1.34 . . 1 . . . . . . . . 4027 1 658 . 1 1 52 52 LYS HG3 H 1 1.34 . . 1 . . . . . . . . 4027 1 659 . 1 1 52 52 LYS HD2 H 1 1.66 . . 1 . . . . . . . . 4027 1 660 . 1 1 52 52 LYS HD3 H 1 1.66 . . 1 . . . . . . . . 4027 1 661 . 1 1 52 52 LYS HE2 H 1 2.96 . . 1 . . . . . . . . 4027 1 662 . 1 1 52 52 LYS HE3 H 1 2.96 . . 1 . . . . . . . . 4027 1 663 . 1 1 52 52 LYS CA C 13 53.5 . . 1 . . . . . . . . 4027 1 664 . 1 1 52 52 LYS CB C 13 34.0 . . 1 . . . . . . . . 4027 1 665 . 1 1 52 52 LYS CG C 13 23.9 . . 1 . . . . . . . . 4027 1 666 . 1 1 52 52 LYS CD C 13 33.9 . . 1 . . . . . . . . 4027 1 667 . 1 1 52 52 LYS CE C 13 42.0 . . 1 . . . . . . . . 4027 1 668 . 1 1 52 52 LYS N N 15 117.8 . . 1 . . . . . . . . 4027 1 669 . 1 1 53 53 PRO HA H 1 4.24 . . 1 . . . . . . . . 4027 1 670 . 1 1 53 53 PRO HB2 H 1 1.90 . . 1 . . . . . . . . 4027 1 671 . 1 1 53 53 PRO HB3 H 1 1.90 . . 1 . . . . . . . . 4027 1 672 . 1 1 53 53 PRO HG2 H 1 2.08 . . 1 . . . . . . . . 4027 1 673 . 1 1 53 53 PRO HG3 H 1 2.08 . . 1 . . . . . . . . 4027 1 674 . 1 1 53 53 PRO HD2 H 1 3.87 . . 2 . . . . . . . . 4027 1 675 . 1 1 53 53 PRO HD3 H 1 3.56 . . 2 . . . . . . . . 4027 1 676 . 1 1 53 53 PRO C C 13 176.4 . . 1 . . . . . . . . 4027 1 677 . 1 1 53 53 PRO CA C 13 61.9 . . 1 . . . . . . . . 4027 1 678 . 1 1 53 53 PRO CB C 13 32.1 . . 1 . . . . . . . . 4027 1 679 . 1 1 53 53 PRO CG C 13 27.5 . . 1 . . . . . . . . 4027 1 680 . 1 1 53 53 PRO CD C 13 50.2 . . 1 . . . . . . . . 4027 1 681 . 1 1 54 54 LEU H H 1 8.92 . . 1 . . . . . . . . 4027 1 682 . 1 1 54 54 LEU HA H 1 4.61 . . 1 . . . . . . . . 4027 1 683 . 1 1 54 54 LEU HB2 H 1 1.33 . . 2 . . . . . . . . 4027 1 684 . 1 1 54 54 LEU HB3 H 1 1.26 . . 2 . . . . . . . . 4027 1 685 . 1 1 54 54 LEU HG H 1 1.79 . . 1 . . . . . . . . 4027 1 686 . 1 1 54 54 LEU HD11 H 1 0.82 . . 1 . . . . . . . . 4027 1 687 . 1 1 54 54 LEU HD12 H 1 0.82 . . 1 . . . . . . . . 4027 1 688 . 1 1 54 54 LEU HD13 H 1 0.82 . . 1 . . . . . . . . 4027 1 689 . 1 1 54 54 LEU HD21 H 1 0.82 . . 1 . . . . . . . . 4027 1 690 . 1 1 54 54 LEU HD22 H 1 0.82 . . 1 . . . . . . . . 4027 1 691 . 1 1 54 54 LEU HD23 H 1 0.82 . . 1 . . . . . . . . 4027 1 692 . 1 1 54 54 LEU CA C 13 53.6 . . 1 . . . . . . . . 4027 1 693 . 1 1 54 54 LEU CB C 13 41.1 . . 1 . . . . . . . . 4027 1 694 . 1 1 54 54 LEU CG C 13 29.4 . . 1 . . . . . . . . 4027 1 695 . 1 1 54 54 LEU CD1 C 13 25.3 . . 1 . . . . . . . . 4027 1 696 . 1 1 54 54 LEU CD2 C 13 25.3 . . 1 . . . . . . . . 4027 1 697 . 1 1 54 54 LEU N N 15 124.2 . . 1 . . . . . . . . 4027 1 698 . 1 1 55 55 PRO HA H 1 4.51 . . 1 . . . . . . . . 4027 1 699 . 1 1 55 55 PRO HB2 H 1 2.27 . . 2 . . . . . . . . 4027 1 700 . 1 1 55 55 PRO HB3 H 1 1.92 . . 2 . . . . . . . . 4027 1 701 . 1 1 55 55 PRO HG2 H 1 2.00 . . 1 . . . . . . . . 4027 1 702 . 1 1 55 55 PRO HG3 H 1 2.00 . . 1 . . . . . . . . 4027 1 703 . 1 1 55 55 PRO HD2 H 1 3.91 . . 2 . . . . . . . . 4027 1 704 . 1 1 55 55 PRO HD3 H 1 3.61 . . 2 . . . . . . . . 4027 1 705 . 1 1 55 55 PRO CA C 13 62.5 . . 1 . . . . . . . . 4027 1 706 . 1 1 55 55 PRO CB C 13 32.7 . . 1 . . . . . . . . 4027 1 707 . 1 1 55 55 PRO CG C 13 27.8 . . 1 . . . . . . . . 4027 1 708 . 1 1 55 55 PRO CD C 13 50.9 . . 1 . . . . . . . . 4027 1 709 . 1 1 56 56 ASN HA H 1 4.33 . . 1 . . . . . . . . 4027 1 710 . 1 1 56 56 ASN HB2 H 1 3.02 . . 2 . . . . . . . . 4027 1 711 . 1 1 56 56 ASN HB3 H 1 2.89 . . 2 . . . . . . . . 4027 1 712 . 1 1 56 56 ASN HD21 H 1 7.64 . . 2 . . . . . . . . 4027 1 713 . 1 1 56 56 ASN HD22 H 1 6.99 . . 2 . . . . . . . . 4027 1 714 . 1 1 56 56 ASN C C 13 173.3 . . 1 . . . . . . . . 4027 1 715 . 1 1 56 56 ASN CA C 13 54.8 . . 1 . . . . . . . . 4027 1 716 . 1 1 56 56 ASN CB C 13 36.8 . . 1 . . . . . . . . 4027 1 717 . 1 1 56 56 ASN ND2 N 15 113.0 . . 1 . . . . . . . . 4027 1 718 . 1 1 57 57 ARG H H 1 7.63 . . 1 . . . . . . . . 4027 1 719 . 1 1 57 57 ARG HA H 1 4.48 . . 1 . . . . . . . . 4027 1 720 . 1 1 57 57 ARG HB2 H 1 1.83 . . 1 . . . . . . . . 4027 1 721 . 1 1 57 57 ARG HB3 H 1 1.83 . . 1 . . . . . . . . 4027 1 722 . 1 1 57 57 ARG HG2 H 1 1.28 . . 2 . . . . . . . . 4027 1 723 . 1 1 57 57 ARG HG3 H 1 1.17 . . 2 . . . . . . . . 4027 1 724 . 1 1 57 57 ARG HD2 H 1 2.69 . . 2 . . . . . . . . 4027 1 725 . 1 1 57 57 ARG HD3 H 1 2.42 . . 2 . . . . . . . . 4027 1 726 . 1 1 57 57 ARG HE H 1 6.28 . . 1 . . . . . . . . 4027 1 727 . 1 1 57 57 ARG C C 13 173.2 . . 1 . . . . . . . . 4027 1 728 . 1 1 57 57 ARG CA C 13 54.9 . . 1 . . . . . . . . 4027 1 729 . 1 1 57 57 ARG CB C 13 31.3 . . 1 . . . . . . . . 4027 1 730 . 1 1 57 57 ARG CG C 13 25.7 . . 1 . . . . . . . . 4027 1 731 . 1 1 57 57 ARG CD C 13 43.6 . . 1 . . . . . . . . 4027 1 732 . 1 1 57 57 ARG N N 15 110.9 . . 1 . . . . . . . . 4027 1 733 . 1 1 57 57 ARG NE N 15 82.9 . . 1 . . . . . . . . 4027 1 734 . 1 1 58 58 ARG H H 1 8.62 . . 1 . . . . . . . . 4027 1 735 . 1 1 58 58 ARG HA H 1 4.52 . . 1 . . . . . . . . 4027 1 736 . 1 1 58 58 ARG HB2 H 1 2.15 . . 2 . . . . . . . . 4027 1 737 . 1 1 58 58 ARG HB3 H 1 1.83 . . 2 . . . . . . . . 4027 1 738 . 1 1 58 58 ARG HG2 H 1 1.76 . . 2 . . . . . . . . 4027 1 739 . 1 1 58 58 ARG HG3 H 1 1.44 . . 2 . . . . . . . . 4027 1 740 . 1 1 58 58 ARG HD2 H 1 3.07 . . 2 . . . . . . . . 4027 1 741 . 1 1 58 58 ARG HD3 H 1 3.00 . . 2 . . . . . . . . 4027 1 742 . 1 1 58 58 ARG HE H 1 7.71 . . 1 . . . . . . . . 4027 1 743 . 1 1 58 58 ARG C C 13 175.7 . . 1 . . . . . . . . 4027 1 744 . 1 1 58 58 ARG CA C 13 56.3 . . 1 . . . . . . . . 4027 1 745 . 1 1 58 58 ARG CB C 13 30.7 . . 1 . . . . . . . . 4027 1 746 . 1 1 58 58 ARG CG C 13 27.1 . . 1 . . . . . . . . 4027 1 747 . 1 1 58 58 ARG CD C 13 43.2 . . 1 . . . . . . . . 4027 1 748 . 1 1 58 58 ARG N N 15 121.2 . . 1 . . . . . . . . 4027 1 749 . 1 1 58 58 ARG NE N 15 84.4 . . 1 . . . . . . . . 4027 1 750 . 1 1 59 59 ASN H H 1 9.66 . . 1 . . . . . . . . 4027 1 751 . 1 1 59 59 ASN HA H 1 4.85 . . 1 . . . . . . . . 4027 1 752 . 1 1 59 59 ASN HB2 H 1 3.09 . . 2 . . . . . . . . 4027 1 753 . 1 1 59 59 ASN HB3 H 1 1.97 . . 2 . . . . . . . . 4027 1 754 . 1 1 59 59 ASN HD21 H 1 7.76 . . 2 . . . . . . . . 4027 1 755 . 1 1 59 59 ASN HD22 H 1 6.72 . . 2 . . . . . . . . 4027 1 756 . 1 1 59 59 ASN C C 13 172.1 . . 1 . . . . . . . . 4027 1 757 . 1 1 59 59 ASN CA C 13 53.5 . . 1 . . . . . . . . 4027 1 758 . 1 1 59 59 ASN CB C 13 42.4 . . 1 . . . . . . . . 4027 1 759 . 1 1 59 59 ASN N N 15 127.3 . . 1 . . . . . . . . 4027 1 760 . 1 1 59 59 ASN ND2 N 15 112.7 . . 1 . . . . . . . . 4027 1 761 . 1 1 60 60 VAL H H 1 8.96 . . 1 . . . . . . . . 4027 1 762 . 1 1 60 60 VAL HA H 1 4.91 . . 1 . . . . . . . . 4027 1 763 . 1 1 60 60 VAL HB H 1 2.16 . . 1 . . . . . . . . 4027 1 764 . 1 1 60 60 VAL HG11 H 1 0.46 . . 1 . . . . . . . . 4027 1 765 . 1 1 60 60 VAL HG12 H 1 0.46 . . 1 . . . . . . . . 4027 1 766 . 1 1 60 60 VAL HG13 H 1 0.46 . . 1 . . . . . . . . 4027 1 767 . 1 1 60 60 VAL HG21 H 1 0.46 . . 1 . . . . . . . . 4027 1 768 . 1 1 60 60 VAL HG22 H 1 0.46 . . 1 . . . . . . . . 4027 1 769 . 1 1 60 60 VAL HG23 H 1 0.46 . . 1 . . . . . . . . 4027 1 770 . 1 1 60 60 VAL C C 13 174.4 . . 1 . . . . . . . . 4027 1 771 . 1 1 60 60 VAL CA C 13 60.2 . . 1 . . . . . . . . 4027 1 772 . 1 1 60 60 VAL CB C 13 32.9 . . 1 . . . . . . . . 4027 1 773 . 1 1 60 60 VAL CG1 C 13 22.8 . . 1 . . . . . . . . 4027 1 774 . 1 1 60 60 VAL CG2 C 13 22.8 . . 1 . . . . . . . . 4027 1 775 . 1 1 60 60 VAL N N 15 124.2 . . 1 . . . . . . . . 4027 1 776 . 1 1 61 61 VAL H H 1 8.61 . . 1 . . . . . . . . 4027 1 777 . 1 1 61 61 VAL HA H 1 4.74 . . 1 . . . . . . . . 4027 1 778 . 1 1 61 61 VAL HB H 1 1.23 . . 1 . . . . . . . . 4027 1 779 . 1 1 61 61 VAL HG11 H 1 0.38 . . 2 . . . . . . . . 4027 1 780 . 1 1 61 61 VAL HG12 H 1 0.38 . . 2 . . . . . . . . 4027 1 781 . 1 1 61 61 VAL HG13 H 1 0.38 . . 2 . . . . . . . . 4027 1 782 . 1 1 61 61 VAL HG21 H 1 0.27 . . 2 . . . . . . . . 4027 1 783 . 1 1 61 61 VAL HG22 H 1 0.27 . . 2 . . . . . . . . 4027 1 784 . 1 1 61 61 VAL HG23 H 1 0.27 . . 2 . . . . . . . . 4027 1 785 . 1 1 61 61 VAL C C 13 173.4 . . 1 . . . . . . . . 4027 1 786 . 1 1 61 61 VAL CA C 13 59.9 . . 1 . . . . . . . . 4027 1 787 . 1 1 61 61 VAL CB C 13 34.5 . . 1 . . . . . . . . 4027 1 788 . 1 1 61 61 VAL CG1 C 13 23.0 . . 2 . . . . . . . . 4027 1 789 . 1 1 61 61 VAL CG2 C 13 20.5 . . 2 . . . . . . . . 4027 1 790 . 1 1 61 61 VAL N N 15 127.1 . . 1 . . . . . . . . 4027 1 791 . 1 1 62 62 LEU H H 1 8.25 . . 1 . . . . . . . . 4027 1 792 . 1 1 62 62 LEU HA H 1 4.66 . . 1 . . . . . . . . 4027 1 793 . 1 1 62 62 LEU HB2 H 1 1.12 . . 2 . . . . . . . . 4027 1 794 . 1 1 62 62 LEU HB3 H 1 0.40 . . 2 . . . . . . . . 4027 1 795 . 1 1 62 62 LEU HG H 1 0.13 . . 1 . . . . . . . . 4027 1 796 . 1 1 62 62 LEU HD11 H 1 -0.04 . . 2 . . . . . . . . 4027 1 797 . 1 1 62 62 LEU HD12 H 1 -0.04 . . 2 . . . . . . . . 4027 1 798 . 1 1 62 62 LEU HD13 H 1 -0.04 . . 2 . . . . . . . . 4027 1 799 . 1 1 62 62 LEU HD21 H 1 -0.41 . . 2 . . . . . . . . 4027 1 800 . 1 1 62 62 LEU HD22 H 1 -0.41 . . 2 . . . . . . . . 4027 1 801 . 1 1 62 62 LEU HD23 H 1 -0.41 . . 2 . . . . . . . . 4027 1 802 . 1 1 62 62 LEU C C 13 173.8 . . 1 . . . . . . . . 4027 1 803 . 1 1 62 62 LEU CA C 13 52.7 . . 1 . . . . . . . . 4027 1 804 . 1 1 62 62 LEU CB C 13 43.5 . . 1 . . . . . . . . 4027 1 805 . 1 1 62 62 LEU CD1 C 13 22.5 . . 2 . . . . . . . . 4027 1 806 . 1 1 62 62 LEU CD2 C 13 26.7 . . 2 . . . . . . . . 4027 1 807 . 1 1 62 62 LEU N N 15 128.7 . . 1 . . . . . . . . 4027 1 808 . 1 1 63 63 THR H H 1 8.15 . . 1 . . . . . . . . 4027 1 809 . 1 1 63 63 THR HA H 1 5.25 . . 1 . . . . . . . . 4027 1 810 . 1 1 63 63 THR HB H 1 4.03 . . 1 . . . . . . . . 4027 1 811 . 1 1 63 63 THR HG21 H 1 0.84 . . 1 . . . . . . . . 4027 1 812 . 1 1 63 63 THR HG22 H 1 0.84 . . 1 . . . . . . . . 4027 1 813 . 1 1 63 63 THR HG23 H 1 0.84 . . 1 . . . . . . . . 4027 1 814 . 1 1 63 63 THR C C 13 172.5 . . 1 . . . . . . . . 4027 1 815 . 1 1 63 63 THR CA C 13 60.4 . . 1 . . . . . . . . 4027 1 816 . 1 1 63 63 THR CB C 13 68.8 . . 1 . . . . . . . . 4027 1 817 . 1 1 63 63 THR CG2 C 13 18.3 . . 1 . . . . . . . . 4027 1 818 . 1 1 63 63 THR N N 15 119.6 . . 1 . . . . . . . . 4027 1 819 . 1 1 64 64 SER H H 1 10.02 . . 1 . . . . . . . . 4027 1 820 . 1 1 64 64 SER HA H 1 4.77 . . 1 . . . . . . . . 4027 1 821 . 1 1 64 64 SER HB2 H 1 4.01 . . 1 . . . . . . . . 4027 1 822 . 1 1 64 64 SER C C 13 175.4 . . 1 . . . . . . . . 4027 1 823 . 1 1 64 64 SER CA C 13 59.7 . . 1 . . . . . . . . 4027 1 824 . 1 1 64 64 SER CB C 13 64.5 . . 1 . . . . . . . . 4027 1 825 . 1 1 64 64 SER N N 15 125.0 . . 1 . . . . . . . . 4027 1 826 . 1 1 65 65 ASP H H 1 9.06 . . 1 . . . . . . . . 4027 1 827 . 1 1 65 65 ASP HA H 1 4.63 . . 1 . . . . . . . . 4027 1 828 . 1 1 65 65 ASP HB2 H 1 3.23 . . 2 . . . . . . . . 4027 1 829 . 1 1 65 65 ASP HB3 H 1 2.80 . . 2 . . . . . . . . 4027 1 830 . 1 1 65 65 ASP C C 13 177.5 . . 1 . . . . . . . . 4027 1 831 . 1 1 65 65 ASP CA C 13 53.9 . . 1 . . . . . . . . 4027 1 832 . 1 1 65 65 ASP CB C 13 41.0 . . 1 . . . . . . . . 4027 1 833 . 1 1 65 65 ASP N N 15 125.6 . . 1 . . . . . . . . 4027 1 834 . 1 1 66 66 THR H H 1 8.26 . . 1 . . . . . . . . 4027 1 835 . 1 1 66 66 THR HA H 1 4.01 . . 1 . . . . . . . . 4027 1 836 . 1 1 66 66 THR HB H 1 4.41 . . 1 . . . . . . . . 4027 1 837 . 1 1 66 66 THR HG21 H 1 0.85 . . 1 . . . . . . . . 4027 1 838 . 1 1 66 66 THR HG22 H 1 0.85 . . 1 . . . . . . . . 4027 1 839 . 1 1 66 66 THR HG23 H 1 0.85 . . 1 . . . . . . . . 4027 1 840 . 1 1 66 66 THR C C 13 175.7 . . 1 . . . . . . . . 4027 1 841 . 1 1 66 66 THR CA C 13 63.4 . . 1 . . . . . . . . 4027 1 842 . 1 1 66 66 THR CB C 13 68.3 . . 1 . . . . . . . . 4027 1 843 . 1 1 66 66 THR CG2 C 13 21.6 . . 1 . . . . . . . . 4027 1 844 . 1 1 66 66 THR N N 15 117.6 . . 1 . . . . . . . . 4027 1 845 . 1 1 67 67 SER H H 1 8.93 . . 1 . . . . . . . . 4027 1 846 . 1 1 67 67 SER HA H 1 4.61 . . 1 . . . . . . . . 4027 1 847 . 1 1 67 67 SER HB2 H 1 3.93 . . 1 . . . . . . . . 4027 1 848 . 1 1 67 67 SER HB3 H 1 3.93 . . 1 . . . . . . . . 4027 1 849 . 1 1 67 67 SER C C 13 174.0 . . 1 . . . . . . . . 4027 1 850 . 1 1 67 67 SER CA C 13 58.2 . . 1 . . . . . . . . 4027 1 851 . 1 1 67 67 SER CB C 13 64.6 . . 1 . . . . . . . . 4027 1 852 . 1 1 67 67 SER N N 15 118.4 . . 1 . . . . . . . . 4027 1 853 . 1 1 68 68 PHE H H 1 7.27 . . 1 . . . . . . . . 4027 1 854 . 1 1 68 68 PHE HA H 1 4.13 . . 1 . . . . . . . . 4027 1 855 . 1 1 68 68 PHE HB2 H 1 3.05 . . 1 . . . . . . . . 4027 1 856 . 1 1 68 68 PHE HB3 H 1 3.05 . . 1 . . . . . . . . 4027 1 857 . 1 1 68 68 PHE HD1 H 1 7.13 . . 1 . . . . . . . . 4027 1 858 . 1 1 68 68 PHE HD2 H 1 7.13 . . 1 . . . . . . . . 4027 1 859 . 1 1 68 68 PHE HE1 H 1 6.92 . . 1 . . . . . . . . 4027 1 860 . 1 1 68 68 PHE HE2 H 1 6.92 . . 1 . . . . . . . . 4027 1 861 . 1 1 68 68 PHE C C 13 175.5 . . 1 . . . . . . . . 4027 1 862 . 1 1 68 68 PHE CA C 13 59.5 . . 1 . . . . . . . . 4027 1 863 . 1 1 68 68 PHE CB C 13 39.7 . . 1 . . . . . . . . 4027 1 864 . 1 1 68 68 PHE N N 15 125.8 . . 1 . . . . . . . . 4027 1 865 . 1 1 69 69 ASN H H 1 8.17 . . 1 . . . . . . . . 4027 1 866 . 1 1 69 69 ASN HA H 1 4.62 . . 1 . . . . . . . . 4027 1 867 . 1 1 69 69 ASN HB2 H 1 2.58 . . 1 . . . . . . . . 4027 1 868 . 1 1 69 69 ASN HB3 H 1 2.58 . . 1 . . . . . . . . 4027 1 869 . 1 1 69 69 ASN HD21 H 1 7.46 . . 2 . . . . . . . . 4027 1 870 . 1 1 69 69 ASN HD22 H 1 6.78 . . 2 . . . . . . . . 4027 1 871 . 1 1 69 69 ASN C C 13 172.8 . . 1 . . . . . . . . 4027 1 872 . 1 1 69 69 ASN CA C 13 53.5 . . 1 . . . . . . . . 4027 1 873 . 1 1 69 69 ASN CB C 13 39.9 . . 1 . . . . . . . . 4027 1 874 . 1 1 69 69 ASN N N 15 126.6 . . 1 . . . . . . . . 4027 1 875 . 1 1 69 69 ASN ND2 N 15 112.0 . . 1 . . . . . . . . 4027 1 876 . 1 1 70 70 VAL H H 1 8.22 . . 1 . . . . . . . . 4027 1 877 . 1 1 70 70 VAL HA H 1 3.87 . . 1 . . . . . . . . 4027 1 878 . 1 1 70 70 VAL HB H 1 1.36 . . 1 . . . . . . . . 4027 1 879 . 1 1 70 70 VAL HG11 H 1 0.93 . . 2 . . . . . . . . 4027 1 880 . 1 1 70 70 VAL HG12 H 1 0.93 . . 2 . . . . . . . . 4027 1 881 . 1 1 70 70 VAL HG13 H 1 0.93 . . 2 . . . . . . . . 4027 1 882 . 1 1 70 70 VAL HG21 H 1 0.41 . . 2 . . . . . . . . 4027 1 883 . 1 1 70 70 VAL HG22 H 1 0.41 . . 2 . . . . . . . . 4027 1 884 . 1 1 70 70 VAL HG23 H 1 0.41 . . 2 . . . . . . . . 4027 1 885 . 1 1 70 70 VAL C C 13 175.0 . . 1 . . . . . . . . 4027 1 886 . 1 1 70 70 VAL CA C 13 61.6 . . 1 . . . . . . . . 4027 1 887 . 1 1 70 70 VAL CB C 13 35.2 . . 1 . . . . . . . . 4027 1 888 . 1 1 70 70 VAL CG1 C 13 21.4 . . 2 . . . . . . . . 4027 1 889 . 1 1 70 70 VAL CG2 C 13 22.2 . . 2 . . . . . . . . 4027 1 890 . 1 1 70 70 VAL N N 15 125.1 . . 1 . . . . . . . . 4027 1 891 . 1 1 71 71 GLU H H 1 8.54 . . 1 . . . . . . . . 4027 1 892 . 1 1 71 71 GLU HA H 1 4.03 . . 1 . . . . . . . . 4027 1 893 . 1 1 71 71 GLU HB2 H 1 1.95 . . 1 . . . . . . . . 4027 1 894 . 1 1 71 71 GLU HB3 H 1 1.95 . . 1 . . . . . . . . 4027 1 895 . 1 1 71 71 GLU HG2 H 1 2.26 . . 1 . . . . . . . . 4027 1 896 . 1 1 71 71 GLU HG3 H 1 2.26 . . 1 . . . . . . . . 4027 1 897 . 1 1 71 71 GLU C C 13 177.4 . . 1 . . . . . . . . 4027 1 898 . 1 1 71 71 GLU CA C 13 58.3 . . 1 . . . . . . . . 4027 1 899 . 1 1 71 71 GLU CB C 13 29.5 . . 1 . . . . . . . . 4027 1 900 . 1 1 71 71 GLU CG C 13 36.1 . . 1 . . . . . . . . 4027 1 901 . 1 1 71 71 GLU N N 15 127.7 . . 1 . . . . . . . . 4027 1 902 . 1 1 72 72 GLY H H 1 8.84 . . 1 . . . . . . . . 4027 1 903 . 1 1 72 72 GLY HA2 H 1 4.20 . . 2 . . . . . . . . 4027 1 904 . 1 1 72 72 GLY HA3 H 1 3.70 . . 2 . . . . . . . . 4027 1 905 . 1 1 72 72 GLY C C 13 174.0 . . 1 . . . . . . . . 4027 1 906 . 1 1 72 72 GLY CA C 13 45.4 . . 1 . . . . . . . . 4027 1 907 . 1 1 72 72 GLY N N 15 112.1 . . 1 . . . . . . . . 4027 1 908 . 1 1 73 73 VAL H H 1 7.79 . . 1 . . . . . . . . 4027 1 909 . 1 1 73 73 VAL HA H 1 4.43 . . 1 . . . . . . . . 4027 1 910 . 1 1 73 73 VAL HB H 1 1.87 . . 1 . . . . . . . . 4027 1 911 . 1 1 73 73 VAL HG11 H 1 0.50 . . 1 . . . . . . . . 4027 1 912 . 1 1 73 73 VAL HG12 H 1 0.50 . . 1 . . . . . . . . 4027 1 913 . 1 1 73 73 VAL HG13 H 1 0.50 . . 1 . . . . . . . . 4027 1 914 . 1 1 73 73 VAL HG21 H 1 0.50 . . 1 . . . . . . . . 4027 1 915 . 1 1 73 73 VAL HG22 H 1 0.50 . . 1 . . . . . . . . 4027 1 916 . 1 1 73 73 VAL HG23 H 1 0.50 . . 1 . . . . . . . . 4027 1 917 . 1 1 73 73 VAL C C 13 175.2 . . 1 . . . . . . . . 4027 1 918 . 1 1 73 73 VAL CA C 13 60.6 . . 1 . . . . . . . . 4027 1 919 . 1 1 73 73 VAL CB C 13 34.2 . . 1 . . . . . . . . 4027 1 920 . 1 1 73 73 VAL CG1 C 13 22.3 . . 1 . . . . . . . . 4027 1 921 . 1 1 73 73 VAL CG2 C 13 22.3 . . 1 . . . . . . . . 4027 1 922 . 1 1 73 73 VAL N N 15 118.8 . . 1 . . . . . . . . 4027 1 923 . 1 1 74 74 ASP H H 1 8.77 . . 1 . . . . . . . . 4027 1 924 . 1 1 74 74 ASP HA H 1 4.99 . . 1 . . . . . . . . 4027 1 925 . 1 1 74 74 ASP HB2 H 1 2.68 . . 2 . . . . . . . . 4027 1 926 . 1 1 74 74 ASP HB3 H 1 2.49 . . 2 . . . . . . . . 4027 1 927 . 1 1 74 74 ASP C C 13 174.3 . . 1 . . . . . . . . 4027 1 928 . 1 1 74 74 ASP CA C 13 53.2 . . 1 . . . . . . . . 4027 1 929 . 1 1 74 74 ASP CB C 13 42.7 . . 1 . . . . . . . . 4027 1 930 . 1 1 74 74 ASP N N 15 127.0 . . 1 . . . . . . . . 4027 1 931 . 1 1 75 75 VAL H H 1 8.50 . . 1 . . . . . . . . 4027 1 932 . 1 1 75 75 VAL HA H 1 4.90 . . 1 . . . . . . . . 4027 1 933 . 1 1 75 75 VAL HB H 1 1.77 . . 1 . . . . . . . . 4027 1 934 . 1 1 75 75 VAL HG11 H 1 0.86 . . 2 . . . . . . . . 4027 1 935 . 1 1 75 75 VAL HG12 H 1 0.86 . . 2 . . . . . . . . 4027 1 936 . 1 1 75 75 VAL HG13 H 1 0.86 . . 2 . . . . . . . . 4027 1 937 . 1 1 75 75 VAL HG21 H 1 0.69 . . 2 . . . . . . . . 4027 1 938 . 1 1 75 75 VAL HG22 H 1 0.69 . . 2 . . . . . . . . 4027 1 939 . 1 1 75 75 VAL HG23 H 1 0.69 . . 2 . . . . . . . . 4027 1 940 . 1 1 75 75 VAL C C 13 176.2 . . 1 . . . . . . . . 4027 1 941 . 1 1 75 75 VAL CA C 13 60.9 . . 1 . . . . . . . . 4027 1 942 . 1 1 75 75 VAL CB C 13 34.4 . . 1 . . . . . . . . 4027 1 943 . 1 1 75 75 VAL CG1 C 13 22.8 . . 2 . . . . . . . . 4027 1 944 . 1 1 75 75 VAL CG2 C 13 22.3 . . 2 . . . . . . . . 4027 1 945 . 1 1 75 75 VAL N N 15 120.8 . . 1 . . . . . . . . 4027 1 946 . 1 1 76 76 ILE H H 1 8.57 . . 1 . . . . . . . . 4027 1 947 . 1 1 76 76 ILE HA H 1 4.32 . . 1 . . . . . . . . 4027 1 948 . 1 1 76 76 ILE HB H 1 2.05 . . 1 . . . . . . . . 4027 1 949 . 1 1 76 76 ILE HG12 H 1 1.10 . . 1 . . . . . . . . 4027 1 950 . 1 1 76 76 ILE HG13 H 1 1.10 . . 1 . . . . . . . . 4027 1 951 . 1 1 76 76 ILE HG21 H 1 0.64 . . 1 . . . . . . . . 4027 1 952 . 1 1 76 76 ILE HG22 H 1 0.64 . . 1 . . . . . . . . 4027 1 953 . 1 1 76 76 ILE HG23 H 1 0.64 . . 1 . . . . . . . . 4027 1 954 . 1 1 76 76 ILE HD11 H 1 0.53 . . 1 . . . . . . . . 4027 1 955 . 1 1 76 76 ILE HD12 H 1 0.53 . . 1 . . . . . . . . 4027 1 956 . 1 1 76 76 ILE HD13 H 1 0.53 . . 1 . . . . . . . . 4027 1 957 . 1 1 76 76 ILE C C 13 174.6 . . 1 . . . . . . . . 4027 1 958 . 1 1 76 76 ILE CA C 13 59.3 . . 1 . . . . . . . . 4027 1 959 . 1 1 76 76 ILE CB C 13 41.4 . . 1 . . . . . . . . 4027 1 960 . 1 1 76 76 ILE CG1 C 13 24.0 . . 1 . . . . . . . . 4027 1 961 . 1 1 76 76 ILE CG2 C 13 17.7 . . 1 . . . . . . . . 4027 1 962 . 1 1 76 76 ILE CD1 C 13 14.7 . . 1 . . . . . . . . 4027 1 963 . 1 1 76 76 ILE N N 15 120.1 . . 1 . . . . . . . . 4027 1 964 . 1 1 77 77 HIS H H 1 8.29 . . 1 . . . . . . . . 4027 1 965 . 1 1 77 77 HIS HA H 1 5.44 . . 1 . . . . . . . . 4027 1 966 . 1 1 77 77 HIS HB2 H 1 3.44 . . 2 . . . . . . . . 4027 1 967 . 1 1 77 77 HIS HB3 H 1 2.96 . . 2 . . . . . . . . 4027 1 968 . 1 1 77 77 HIS C C 13 174.6 . . 1 . . . . . . . . 4027 1 969 . 1 1 77 77 HIS CA C 13 54.1 . . 1 . . . . . . . . 4027 1 970 . 1 1 77 77 HIS CB C 13 30.5 . . 1 . . . . . . . . 4027 1 971 . 1 1 77 77 HIS N N 15 114.1 . . 1 . . . . . . . . 4027 1 972 . 1 1 78 78 SER H H 1 7.48 . . 1 . . . . . . . . 4027 1 973 . 1 1 78 78 SER HA H 1 4.79 . . 1 . . . . . . . . 4027 1 974 . 1 1 78 78 SER HB2 H 1 3.98 . . 2 . . . . . . . . 4027 1 975 . 1 1 78 78 SER HB3 H 1 3.76 . . 2 . . . . . . . . 4027 1 976 . 1 1 78 78 SER C C 13 174.3 . . 1 . . . . . . . . 4027 1 977 . 1 1 78 78 SER CA C 13 56.2 . . 1 . . . . . . . . 4027 1 978 . 1 1 78 78 SER CB C 13 65.9 . . 1 . . . . . . . . 4027 1 979 . 1 1 78 78 SER N N 15 112.9 . . 1 . . . . . . . . 4027 1 980 . 1 1 79 79 ILE H H 1 8.86 . . 1 . . . . . . . . 4027 1 981 . 1 1 79 79 ILE HA H 1 3.55 . . 1 . . . . . . . . 4027 1 982 . 1 1 79 79 ILE HB H 1 1.89 . . 1 . . . . . . . . 4027 1 983 . 1 1 79 79 ILE HG12 H 1 1.46 . . 2 . . . . . . . . 4027 1 984 . 1 1 79 79 ILE HG13 H 1 1.39 . . 2 . . . . . . . . 4027 1 985 . 1 1 79 79 ILE HG21 H 1 0.90 . . 1 . . . . . . . . 4027 1 986 . 1 1 79 79 ILE HG22 H 1 0.90 . . 1 . . . . . . . . 4027 1 987 . 1 1 79 79 ILE HG23 H 1 0.90 . . 1 . . . . . . . . 4027 1 988 . 1 1 79 79 ILE HD11 H 1 0.67 . . 1 . . . . . . . . 4027 1 989 . 1 1 79 79 ILE HD12 H 1 0.67 . . 1 . . . . . . . . 4027 1 990 . 1 1 79 79 ILE HD13 H 1 0.67 . . 1 . . . . . . . . 4027 1 991 . 1 1 79 79 ILE C C 13 177.7 . . 1 . . . . . . . . 4027 1 992 . 1 1 79 79 ILE CA C 13 62.3 . . 1 . . . . . . . . 4027 1 993 . 1 1 79 79 ILE CB C 13 37.1 . . 1 . . . . . . . . 4027 1 994 . 1 1 79 79 ILE CG1 C 13 28.0 . . 1 . . . . . . . . 4027 1 995 . 1 1 79 79 ILE CG2 C 13 18.1 . . 1 . . . . . . . . 4027 1 996 . 1 1 79 79 ILE CD1 C 13 12.3 . . 1 . . . . . . . . 4027 1 997 . 1 1 79 79 ILE N N 15 124.7 . . 1 . . . . . . . . 4027 1 998 . 1 1 80 80 GLU H H 1 8.37 . . 1 . . . . . . . . 4027 1 999 . 1 1 80 80 GLU HA H 1 4.02 . . 1 . . . . . . . . 4027 1 1000 . 1 1 80 80 GLU HB2 H 1 2.04 . . 1 . . . . . . . . 4027 1 1001 . 1 1 80 80 GLU HB3 H 1 2.04 . . 1 . . . . . . . . 4027 1 1002 . 1 1 80 80 GLU HG2 H 1 2.34 . . 2 . . . . . . . . 4027 1 1003 . 1 1 80 80 GLU HG3 H 1 2.29 . . 2 . . . . . . . . 4027 1 1004 . 1 1 80 80 GLU C C 13 179.1 . . 1 . . . . . . . . 4027 1 1005 . 1 1 80 80 GLU CA C 13 59.1 . . 1 . . . . . . . . 4027 1 1006 . 1 1 80 80 GLU CB C 13 28.8 . . 1 . . . . . . . . 4027 1 1007 . 1 1 80 80 GLU CG C 13 36.6 . . 1 . . . . . . . . 4027 1 1008 . 1 1 80 80 GLU N N 15 117.1 . . 1 . . . . . . . . 4027 1 1009 . 1 1 81 81 ASP H H 1 7.44 . . 1 . . . . . . . . 4027 1 1010 . 1 1 81 81 ASP HA H 1 4.32 . . 1 . . . . . . . . 4027 1 1011 . 1 1 81 81 ASP HB2 H 1 2.80 . . 2 . . . . . . . . 4027 1 1012 . 1 1 81 81 ASP HB3 H 1 2.57 . . 2 . . . . . . . . 4027 1 1013 . 1 1 81 81 ASP C C 13 179.6 . . 1 . . . . . . . . 4027 1 1014 . 1 1 81 81 ASP CA C 13 56.9 . . 1 . . . . . . . . 4027 1 1015 . 1 1 81 81 ASP CB C 13 41.0 . . 1 . . . . . . . . 4027 1 1016 . 1 1 81 81 ASP N N 15 117.5 . . 1 . . . . . . . . 4027 1 1017 . 1 1 82 82 ILE H H 1 7.98 . . 1 . . . . . . . . 4027 1 1018 . 1 1 82 82 ILE HA H 1 3.28 . . 1 . . . . . . . . 4027 1 1019 . 1 1 82 82 ILE HB H 1 1.55 . . 1 . . . . . . . . 4027 1 1020 . 1 1 82 82 ILE HG12 H 1 0.80 . . 1 . . . . . . . . 4027 1 1021 . 1 1 82 82 ILE HG13 H 1 0.80 . . 1 . . . . . . . . 4027 1 1022 . 1 1 82 82 ILE HG21 H 1 0.58 . . 1 . . . . . . . . 4027 1 1023 . 1 1 82 82 ILE HG22 H 1 0.58 . . 1 . . . . . . . . 4027 1 1024 . 1 1 82 82 ILE HG23 H 1 0.58 . . 1 . . . . . . . . 4027 1 1025 . 1 1 82 82 ILE HD11 H 1 0.74 . . 1 . . . . . . . . 4027 1 1026 . 1 1 82 82 ILE HD12 H 1 0.74 . . 1 . . . . . . . . 4027 1 1027 . 1 1 82 82 ILE HD13 H 1 0.74 . . 1 . . . . . . . . 4027 1 1028 . 1 1 82 82 ILE C C 13 178.0 . . 1 . . . . . . . . 4027 1 1029 . 1 1 82 82 ILE CA C 13 65.2 . . 1 . . . . . . . . 4027 1 1030 . 1 1 82 82 ILE CB C 13 37.2 . . 1 . . . . . . . . 4027 1 1031 . 1 1 82 82 ILE CG1 C 13 27.8 . . 1 . . . . . . . . 4027 1 1032 . 1 1 82 82 ILE CG2 C 13 17.2 . . 1 . . . . . . . . 4027 1 1033 . 1 1 82 82 ILE CD1 C 13 14.5 . . 1 . . . . . . . . 4027 1 1034 . 1 1 82 82 ILE N N 15 119.8 . . 1 . . . . . . . . 4027 1 1035 . 1 1 83 83 TYR H H 1 6.75 . . 1 . . . . . . . . 4027 1 1036 . 1 1 83 83 TYR HA H 1 4.31 . . 1 . . . . . . . . 4027 1 1037 . 1 1 83 83 TYR HB2 H 1 3.41 . . 2 . . . . . . . . 4027 1 1038 . 1 1 83 83 TYR HB3 H 1 2.85 . . 2 . . . . . . . . 4027 1 1039 . 1 1 83 83 TYR HD1 H 1 7.22 . . 1 . . . . . . . . 4027 1 1040 . 1 1 83 83 TYR HD2 H 1 7.22 . . 1 . . . . . . . . 4027 1 1041 . 1 1 83 83 TYR HE1 H 1 6.93 . . 1 . . . . . . . . 4027 1 1042 . 1 1 83 83 TYR HE2 H 1 6.93 . . 1 . . . . . . . . 4027 1 1043 . 1 1 83 83 TYR C C 13 176.1 . . 1 . . . . . . . . 4027 1 1044 . 1 1 83 83 TYR CA C 13 59.0 . . 1 . . . . . . . . 4027 1 1045 . 1 1 83 83 TYR CB C 13 37.0 . . 1 . . . . . . . . 4027 1 1046 . 1 1 83 83 TYR CD1 C 13 133.6 . . 1 . . . . . . . . 4027 1 1047 . 1 1 83 83 TYR CD2 C 13 133.6 . . 1 . . . . . . . . 4027 1 1048 . 1 1 83 83 TYR CE1 C 13 118.6 . . 1 . . . . . . . . 4027 1 1049 . 1 1 83 83 TYR CE2 C 13 118.6 . . 1 . . . . . . . . 4027 1 1050 . 1 1 83 83 TYR N N 15 114.7 . . 1 . . . . . . . . 4027 1 1051 . 1 1 84 84 GLN H H 1 7.17 . . 1 . . . . . . . . 4027 1 1052 . 1 1 84 84 GLN HA H 1 4.47 . . 1 . . . . . . . . 4027 1 1053 . 1 1 84 84 GLN HB2 H 1 2.42 . . 2 . . . . . . . . 4027 1 1054 . 1 1 84 84 GLN HB3 H 1 1.96 . . 2 . . . . . . . . 4027 1 1055 . 1 1 84 84 GLN HG2 H 1 2.44 . . 1 . . . . . . . . 4027 1 1056 . 1 1 84 84 GLN HG3 H 1 2.44 . . 1 . . . . . . . . 4027 1 1057 . 1 1 84 84 GLN HE21 H 1 7.62 . . 2 . . . . . . . . 4027 1 1058 . 1 1 84 84 GLN HE22 H 1 6.88 . . 2 . . . . . . . . 4027 1 1059 . 1 1 84 84 GLN C C 13 176.5 . . 1 . . . . . . . . 4027 1 1060 . 1 1 84 84 GLN CA C 13 54.7 . . 1 . . . . . . . . 4027 1 1061 . 1 1 84 84 GLN CB C 13 29.2 . . 1 . . . . . . . . 4027 1 1062 . 1 1 84 84 GLN CG C 13 33.8 . . 1 . . . . . . . . 4027 1 1063 . 1 1 84 84 GLN N N 15 113.5 . . 1 . . . . . . . . 4027 1 1064 . 1 1 84 84 GLN NE2 N 15 112.5 . . 1 . . . . . . . . 4027 1 1065 . 1 1 85 85 LEU H H 1 7.27 . . 1 . . . . . . . . 4027 1 1066 . 1 1 85 85 LEU HA H 1 4.58 . . 1 . . . . . . . . 4027 1 1067 . 1 1 85 85 LEU HB2 H 1 1.97 . . 1 . . . . . . . . 4027 1 1068 . 1 1 85 85 LEU HB3 H 1 1.97 . . 1 . . . . . . . . 4027 1 1069 . 1 1 85 85 LEU HG H 1 1.98 . . 1 . . . . . . . . 4027 1 1070 . 1 1 85 85 LEU HD11 H 1 0.79 . . 2 . . . . . . . . 4027 1 1071 . 1 1 85 85 LEU HD12 H 1 0.79 . . 2 . . . . . . . . 4027 1 1072 . 1 1 85 85 LEU HD13 H 1 0.79 . . 2 . . . . . . . . 4027 1 1073 . 1 1 85 85 LEU HD21 H 1 0.78 . . 2 . . . . . . . . 4027 1 1074 . 1 1 85 85 LEU HD22 H 1 0.78 . . 2 . . . . . . . . 4027 1 1075 . 1 1 85 85 LEU HD23 H 1 0.78 . . 2 . . . . . . . . 4027 1 1076 . 1 1 85 85 LEU CA C 13 52.8 . . 1 . . . . . . . . 4027 1 1077 . 1 1 85 85 LEU CB C 13 41.4 . . 1 . . . . . . . . 4027 1 1078 . 1 1 85 85 LEU CG C 13 26.3 . . 1 . . . . . . . . 4027 1 1079 . 1 1 85 85 LEU CD1 C 13 28.1 . . 2 . . . . . . . . 4027 1 1080 . 1 1 85 85 LEU CD2 C 13 22.7 . . 2 . . . . . . . . 4027 1 1081 . 1 1 85 85 LEU N N 15 122.5 . . 1 . . . . . . . . 4027 1 1082 . 1 1 86 86 PRO HA H 1 4.60 . . 1 . . . . . . . . 4027 1 1083 . 1 1 86 86 PRO HB2 H 1 2.24 . . 2 . . . . . . . . 4027 1 1084 . 1 1 86 86 PRO HB3 H 1 1.95 . . 2 . . . . . . . . 4027 1 1085 . 1 1 86 86 PRO HG2 H 1 2.04 . . 2 . . . . . . . . 4027 1 1086 . 1 1 86 86 PRO HG3 H 1 1.96 . . 2 . . . . . . . . 4027 1 1087 . 1 1 86 86 PRO HD2 H 1 3.99 . . 2 . . . . . . . . 4027 1 1088 . 1 1 86 86 PRO HD3 H 1 3.52 . . 2 . . . . . . . . 4027 1 1089 . 1 1 86 86 PRO C C 13 177.5 . . 1 . . . . . . . . 4027 1 1090 . 1 1 86 86 PRO CA C 13 62.2 . . 1 . . . . . . . . 4027 1 1091 . 1 1 86 86 PRO CB C 13 32.9 . . 1 . . . . . . . . 4027 1 1092 . 1 1 86 86 PRO CG C 13 26.4 . . 1 . . . . . . . . 4027 1 1093 . 1 1 86 86 PRO CD C 13 50.9 . . 1 . . . . . . . . 4027 1 1094 . 1 1 87 87 GLY H H 1 8.50 . . 1 . . . . . . . . 4027 1 1095 . 1 1 87 87 GLY HA2 H 1 4.02 . . 2 . . . . . . . . 4027 1 1096 . 1 1 87 87 GLY HA3 H 1 3.78 . . 2 . . . . . . . . 4027 1 1097 . 1 1 87 87 GLY C C 13 173.0 . . 1 . . . . . . . . 4027 1 1098 . 1 1 87 87 GLY CA C 13 45.4 . . 1 . . . . . . . . 4027 1 1099 . 1 1 87 87 GLY N N 15 106.3 . . 1 . . . . . . . . 4027 1 1100 . 1 1 88 88 HIS H H 1 9.58 . . 1 . . . . . . . . 4027 1 1101 . 1 1 88 88 HIS HA H 1 4.72 . . 1 . . . . . . . . 4027 1 1102 . 1 1 88 88 HIS HB2 H 1 2.88 . . 2 . . . . . . . . 4027 1 1103 . 1 1 88 88 HIS HB3 H 1 2.50 . . 2 . . . . . . . . 4027 1 1104 . 1 1 88 88 HIS C C 13 174.6 . . 1 . . . . . . . . 4027 1 1105 . 1 1 88 88 HIS CA C 13 55.1 . . 1 . . . . . . . . 4027 1 1106 . 1 1 88 88 HIS CB C 13 30.3 . . 1 . . . . . . . . 4027 1 1107 . 1 1 88 88 HIS N N 15 125.2 . . 1 . . . . . . . . 4027 1 1108 . 1 1 89 89 VAL H H 1 8.73 . . 1 . . . . . . . . 4027 1 1109 . 1 1 89 89 VAL HA H 1 4.40 . . 1 . . . . . . . . 4027 1 1110 . 1 1 89 89 VAL HB H 1 2.06 . . 1 . . . . . . . . 4027 1 1111 . 1 1 89 89 VAL HG11 H 1 0.75 . . 2 . . . . . . . . 4027 1 1112 . 1 1 89 89 VAL HG12 H 1 0.75 . . 2 . . . . . . . . 4027 1 1113 . 1 1 89 89 VAL HG13 H 1 0.75 . . 2 . . . . . . . . 4027 1 1114 . 1 1 89 89 VAL HG21 H 1 0.71 . . 2 . . . . . . . . 4027 1 1115 . 1 1 89 89 VAL HG22 H 1 0.71 . . 2 . . . . . . . . 4027 1 1116 . 1 1 89 89 VAL HG23 H 1 0.71 . . 2 . . . . . . . . 4027 1 1117 . 1 1 89 89 VAL C C 13 173.7 . . 1 . . . . . . . . 4027 1 1118 . 1 1 89 89 VAL CA C 13 61.6 . . 1 . . . . . . . . 4027 1 1119 . 1 1 89 89 VAL CB C 13 33.7 . . 1 . . . . . . . . 4027 1 1120 . 1 1 89 89 VAL CG1 C 13 22.0 . . 2 . . . . . . . . 4027 1 1121 . 1 1 89 89 VAL CG2 C 13 22.8 . . 2 . . . . . . . . 4027 1 1122 . 1 1 89 89 VAL N N 15 129.4 . . 1 . . . . . . . . 4027 1 1123 . 1 1 90 90 PHE H H 1 9.37 . . 1 . . . . . . . . 4027 1 1124 . 1 1 90 90 PHE HA H 1 5.40 . . 1 . . . . . . . . 4027 1 1125 . 1 1 90 90 PHE HB2 H 1 3.14 . . 2 . . . . . . . . 4027 1 1126 . 1 1 90 90 PHE HB3 H 1 2.63 . . 2 . . . . . . . . 4027 1 1127 . 1 1 90 90 PHE HD1 H 1 6.98 . . 1 . . . . . . . . 4027 1 1128 . 1 1 90 90 PHE HD2 H 1 6.98 . . 1 . . . . . . . . 4027 1 1129 . 1 1 90 90 PHE HE1 H 1 6.54 . . 1 . . . . . . . . 4027 1 1130 . 1 1 90 90 PHE HE2 H 1 6.54 . . 1 . . . . . . . . 4027 1 1131 . 1 1 90 90 PHE C C 13 175.8 . . 1 . . . . . . . . 4027 1 1132 . 1 1 90 90 PHE CA C 13 56.2 . . 1 . . . . . . . . 4027 1 1133 . 1 1 90 90 PHE CB C 13 40.6 . . 1 . . . . . . . . 4027 1 1134 . 1 1 90 90 PHE N N 15 124.3 . . 1 . . . . . . . . 4027 1 1135 . 1 1 91 91 ILE H H 1 9.94 . . 1 . . . . . . . . 4027 1 1136 . 1 1 91 91 ILE HA H 1 4.51 . . 1 . . . . . . . . 4027 1 1137 . 1 1 91 91 ILE HB H 1 2.61 . . 1 . . . . . . . . 4027 1 1138 . 1 1 91 91 ILE HG12 H 1 1.80 . . 2 . . . . . . . . 4027 1 1139 . 1 1 91 91 ILE HG13 H 1 1.18 . . 2 . . . . . . . . 4027 1 1140 . 1 1 91 91 ILE HG21 H 1 0.98 . . 1 . . . . . . . . 4027 1 1141 . 1 1 91 91 ILE HG22 H 1 0.98 . . 1 . . . . . . . . 4027 1 1142 . 1 1 91 91 ILE HG23 H 1 0.98 . . 1 . . . . . . . . 4027 1 1143 . 1 1 91 91 ILE HD11 H 1 0.77 . . 1 . . . . . . . . 4027 1 1144 . 1 1 91 91 ILE HD12 H 1 0.77 . . 1 . . . . . . . . 4027 1 1145 . 1 1 91 91 ILE HD13 H 1 0.77 . . 1 . . . . . . . . 4027 1 1146 . 1 1 91 91 ILE C C 13 175.5 . . 1 . . . . . . . . 4027 1 1147 . 1 1 91 91 ILE CA C 13 59.5 . . 1 . . . . . . . . 4027 1 1148 . 1 1 91 91 ILE CB C 13 35.3 . . 1 . . . . . . . . 4027 1 1149 . 1 1 91 91 ILE CG2 C 13 18.3 . . 1 . . . . . . . . 4027 1 1150 . 1 1 91 91 ILE CD1 C 13 10.2 . . 1 . . . . . . . . 4027 1 1151 . 1 1 91 91 ILE N N 15 124.0 . . 1 . . . . . . . . 4027 1 1152 . 1 1 92 92 PHE H H 1 9.80 . . 1 . . . . . . . . 4027 1 1153 . 1 1 92 92 PHE HA H 1 5.07 . . 1 . . . . . . . . 4027 1 1154 . 1 1 92 92 PHE HB2 H 1 3.23 . . 2 . . . . . . . . 4027 1 1155 . 1 1 92 92 PHE HB3 H 1 3.05 . . 2 . . . . . . . . 4027 1 1156 . 1 1 92 92 PHE HD1 H 1 7.21 . . 1 . . . . . . . . 4027 1 1157 . 1 1 92 92 PHE HD2 H 1 7.21 . . 1 . . . . . . . . 4027 1 1158 . 1 1 92 92 PHE HE1 H 1 6.93 . . 1 . . . . . . . . 4027 1 1159 . 1 1 92 92 PHE HE2 H 1 6.93 . . 1 . . . . . . . . 4027 1 1160 . 1 1 92 92 PHE HZ H 1 6.09 . . 1 . . . . . . . . 4027 1 1161 . 1 1 92 92 PHE C C 13 173.6 . . 1 . . . . . . . . 4027 1 1162 . 1 1 92 92 PHE CA C 13 57.2 . . 1 . . . . . . . . 4027 1 1163 . 1 1 92 92 PHE CB C 13 44.5 . . 1 . . . . . . . . 4027 1 1164 . 1 1 92 92 PHE N N 15 131.5 . . 1 . . . . . . . . 4027 1 1165 . 1 1 93 93 GLY H H 1 6.47 . . 1 . . . . . . . . 4027 1 1166 . 1 1 93 93 GLY HA2 H 1 4.85 . . 2 . . . . . . . . 4027 1 1167 . 1 1 93 93 GLY HA3 H 1 2.74 . . 2 . . . . . . . . 4027 1 1168 . 1 1 93 93 GLY C C 13 174.0 . . 1 . . . . . . . . 4027 1 1169 . 1 1 93 93 GLY CA C 13 41.7 . . 1 . . . . . . . . 4027 1 1170 . 1 1 93 93 GLY N N 15 100.3 . . 1 . . . . . . . . 4027 1 1171 . 1 1 94 94 GLY H H 1 7.97 . . 1 . . . . . . . . 4027 1 1172 . 1 1 94 94 GLY HA2 H 1 4.08 . . 2 . . . . . . . . 4027 1 1173 . 1 1 94 94 GLY HA3 H 1 3.54 . . 2 . . . . . . . . 4027 1 1174 . 1 1 94 94 GLY C C 13 173.9 . . 1 . . . . . . . . 4027 1 1175 . 1 1 94 94 GLY CA C 13 46.4 . . 1 . . . . . . . . 4027 1 1176 . 1 1 94 94 GLY N N 15 113.1 . . 1 . . . . . . . . 4027 1 1177 . 1 1 95 95 GLN H H 1 7.27 . . 1 . . . . . . . . 4027 1 1178 . 1 1 95 95 GLN HA H 1 3.99 . . 1 . . . . . . . . 4027 1 1179 . 1 1 95 95 GLN HB2 H 1 2.46 . . 1 . . . . . . . . 4027 1 1180 . 1 1 95 95 GLN HB3 H 1 2.46 . . 1 . . . . . . . . 4027 1 1181 . 1 1 95 95 GLN HG2 H 1 2.34 . . 1 . . . . . . . . 4027 1 1182 . 1 1 95 95 GLN HG3 H 1 2.34 . . 1 . . . . . . . . 4027 1 1183 . 1 1 95 95 GLN HE21 H 1 8.12 . . 2 . . . . . . . . 4027 1 1184 . 1 1 95 95 GLN HE22 H 1 6.92 . . 2 . . . . . . . . 4027 1 1185 . 1 1 95 95 GLN C C 13 177.3 . . 1 . . . . . . . . 4027 1 1186 . 1 1 95 95 GLN CA C 13 61.7 . . 1 . . . . . . . . 4027 1 1187 . 1 1 95 95 GLN CB C 13 28.6 . . 1 . . . . . . . . 4027 1 1188 . 1 1 95 95 GLN CG C 13 33.8 . . 1 . . . . . . . . 4027 1 1189 . 1 1 95 95 GLN N N 15 123.2 . . 1 . . . . . . . . 4027 1 1190 . 1 1 95 95 GLN NE2 N 15 111.9 . . 1 . . . . . . . . 4027 1 1191 . 1 1 96 96 THR H H 1 9.48 . . 1 . . . . . . . . 4027 1 1192 . 1 1 96 96 THR HA H 1 4.02 . . 1 . . . . . . . . 4027 1 1193 . 1 1 96 96 THR HB H 1 4.50 . . 1 . . . . . . . . 4027 1 1194 . 1 1 96 96 THR HG21 H 1 1.22 . . 1 . . . . . . . . 4027 1 1195 . 1 1 96 96 THR HG22 H 1 1.22 . . 1 . . . . . . . . 4027 1 1196 . 1 1 96 96 THR HG23 H 1 1.22 . . 1 . . . . . . . . 4027 1 1197 . 1 1 96 96 THR C C 13 177.2 . . 1 . . . . . . . . 4027 1 1198 . 1 1 96 96 THR CA C 13 66.7 . . 1 . . . . . . . . 4027 1 1199 . 1 1 96 96 THR CB C 13 68.8 . . 1 . . . . . . . . 4027 1 1200 . 1 1 96 96 THR CG2 C 13 21.9 . . 1 . . . . . . . . 4027 1 1201 . 1 1 96 96 THR N N 15 112.9 . . 1 . . . . . . . . 4027 1 1202 . 1 1 97 97 LEU H H 1 6.82 . . 1 . . . . . . . . 4027 1 1203 . 1 1 97 97 LEU HA H 1 4.30 . . 1 . . . . . . . . 4027 1 1204 . 1 1 97 97 LEU HB2 H 1 1.37 . . 1 . . . . . . . . 4027 1 1205 . 1 1 97 97 LEU HB3 H 1 1.37 . . 1 . . . . . . . . 4027 1 1206 . 1 1 97 97 LEU HG H 1 1.43 . . 1 . . . . . . . . 4027 1 1207 . 1 1 97 97 LEU HD11 H 1 0.73 . . 2 . . . . . . . . 4027 1 1208 . 1 1 97 97 LEU HD12 H 1 0.73 . . 2 . . . . . . . . 4027 1 1209 . 1 1 97 97 LEU HD13 H 1 0.73 . . 2 . . . . . . . . 4027 1 1210 . 1 1 97 97 LEU HD21 H 1 0.68 . . 2 . . . . . . . . 4027 1 1211 . 1 1 97 97 LEU HD22 H 1 0.68 . . 2 . . . . . . . . 4027 1 1212 . 1 1 97 97 LEU HD23 H 1 0.68 . . 2 . . . . . . . . 4027 1 1213 . 1 1 97 97 LEU C C 13 179.6 . . 1 . . . . . . . . 4027 1 1214 . 1 1 97 97 LEU CA C 13 57.2 . . 1 . . . . . . . . 4027 1 1215 . 1 1 97 97 LEU CB C 13 41.8 . . 1 . . . . . . . . 4027 1 1216 . 1 1 97 97 LEU CG C 13 28.9 . . 1 . . . . . . . . 4027 1 1217 . 1 1 97 97 LEU CD1 C 13 26.6 . . 2 . . . . . . . . 4027 1 1218 . 1 1 97 97 LEU CD2 C 13 24.2 . . 2 . . . . . . . . 4027 1 1219 . 1 1 97 97 LEU N N 15 123.1 . . 1 . . . . . . . . 4027 1 1220 . 1 1 98 98 TYR H H 1 8.60 . . 1 . . . . . . . . 4027 1 1221 . 1 1 98 98 TYR HA H 1 4.30 . . 1 . . . . . . . . 4027 1 1222 . 1 1 98 98 TYR HB2 H 1 3.07 . . 2 . . . . . . . . 4027 1 1223 . 1 1 98 98 TYR HB3 H 1 2.87 . . 2 . . . . . . . . 4027 1 1224 . 1 1 98 98 TYR HD1 H 1 7.29 . . 1 . . . . . . . . 4027 1 1225 . 1 1 98 98 TYR HD2 H 1 7.29 . . 1 . . . . . . . . 4027 1 1226 . 1 1 98 98 TYR HE1 H 1 6.74 . . 1 . . . . . . . . 4027 1 1227 . 1 1 98 98 TYR HE2 H 1 6.74 . . 1 . . . . . . . . 4027 1 1228 . 1 1 98 98 TYR C C 13 178.3 . . 1 . . . . . . . . 4027 1 1229 . 1 1 98 98 TYR CA C 13 60.5 . . 1 . . . . . . . . 4027 1 1230 . 1 1 98 98 TYR CB C 13 38.1 . . 1 . . . . . . . . 4027 1 1231 . 1 1 98 98 TYR CD1 C 13 132.8 . . 1 . . . . . . . . 4027 1 1232 . 1 1 98 98 TYR CD2 C 13 132.8 . . 1 . . . . . . . . 4027 1 1233 . 1 1 98 98 TYR CE1 C 13 117.8 . . 1 . . . . . . . . 4027 1 1234 . 1 1 98 98 TYR CE2 C 13 117.8 . . 1 . . . . . . . . 4027 1 1235 . 1 1 98 98 TYR N N 15 118.9 . . 1 . . . . . . . . 4027 1 1236 . 1 1 99 99 GLU H H 1 8.84 . . 1 . . . . . . . . 4027 1 1237 . 1 1 99 99 GLU HA H 1 3.88 . . 1 . . . . . . . . 4027 1 1238 . 1 1 99 99 GLU HB2 H 1 2.24 . . 2 . . . . . . . . 4027 1 1239 . 1 1 99 99 GLU HB3 H 1 2.12 . . 2 . . . . . . . . 4027 1 1240 . 1 1 99 99 GLU HG2 H 1 2.68 . . 2 . . . . . . . . 4027 1 1241 . 1 1 99 99 GLU HG3 H 1 2.31 . . 2 . . . . . . . . 4027 1 1242 . 1 1 99 99 GLU C C 13 178.9 . . 1 . . . . . . . . 4027 1 1243 . 1 1 99 99 GLU CA C 13 60.0 . . 1 . . . . . . . . 4027 1 1244 . 1 1 99 99 GLU CB C 13 29.7 . . 1 . . . . . . . . 4027 1 1245 . 1 1 99 99 GLU CG C 13 37.8 . . 1 . . . . . . . . 4027 1 1246 . 1 1 99 99 GLU N N 15 115.9 . . 1 . . . . . . . . 4027 1 1247 . 1 1 100 100 GLU H H 1 7.19 . . 1 . . . . . . . . 4027 1 1248 . 1 1 100 100 GLU HA H 1 4.40 . . 1 . . . . . . . . 4027 1 1249 . 1 1 100 100 GLU HB2 H 1 2.17 . . 1 . . . . . . . . 4027 1 1250 . 1 1 100 100 GLU HB3 H 1 2.17 . . 1 . . . . . . . . 4027 1 1251 . 1 1 100 100 GLU HG2 H 1 2.46 . . 1 . . . . . . . . 4027 1 1252 . 1 1 100 100 GLU HG3 H 1 2.46 . . 1 . . . . . . . . 4027 1 1253 . 1 1 100 100 GLU C C 13 177.6 . . 1 . . . . . . . . 4027 1 1254 . 1 1 100 100 GLU CA C 13 57.6 . . 1 . . . . . . . . 4027 1 1255 . 1 1 100 100 GLU CB C 13 30.7 . . 1 . . . . . . . . 4027 1 1256 . 1 1 100 100 GLU CG C 13 36.0 . . 1 . . . . . . . . 4027 1 1257 . 1 1 100 100 GLU N N 15 115.1 . . 1 . . . . . . . . 4027 1 1258 . 1 1 101 101 MET H H 1 7.90 . . 1 . . . . . . . . 4027 1 1259 . 1 1 101 101 MET HA H 1 5.09 . . 1 . . . . . . . . 4027 1 1260 . 1 1 101 101 MET HB2 H 1 2.54 . . 2 . . . . . . . . 4027 1 1261 . 1 1 101 101 MET HB3 H 1 2.13 . . 2 . . . . . . . . 4027 1 1262 . 1 1 101 101 MET HE1 H 1 1.90 . . 1 . . . . . . . . 4027 1 1263 . 1 1 101 101 MET HE2 H 1 1.90 . . 1 . . . . . . . . 4027 1 1264 . 1 1 101 101 MET HE3 H 1 1.90 . . 1 . . . . . . . . 4027 1 1265 . 1 1 101 101 MET C C 13 179.8 . . 1 . . . . . . . . 4027 1 1266 . 1 1 101 101 MET CA C 13 54.1 . . 1 . . . . . . . . 4027 1 1267 . 1 1 101 101 MET CB C 13 32.8 . . 1 . . . . . . . . 4027 1 1268 . 1 1 101 101 MET CE C 13 17.3 . . 1 . . . . . . . . 4027 1 1269 . 1 1 101 101 MET N N 15 111.4 . . 1 . . . . . . . . 4027 1 1270 . 1 1 102 102 ILE H H 1 8.44 . . 1 . . . . . . . . 4027 1 1271 . 1 1 102 102 ILE HA H 1 4.17 . . 1 . . . . . . . . 4027 1 1272 . 1 1 102 102 ILE HB H 1 1.80 . . 1 . . . . . . . . 4027 1 1273 . 1 1 102 102 ILE HG12 H 1 1.70 . . 2 . . . . . . . . 4027 1 1274 . 1 1 102 102 ILE HG13 H 1 1.37 . . 2 . . . . . . . . 4027 1 1275 . 1 1 102 102 ILE HG21 H 1 1.01 . . 1 . . . . . . . . 4027 1 1276 . 1 1 102 102 ILE HG22 H 1 1.01 . . 1 . . . . . . . . 4027 1 1277 . 1 1 102 102 ILE HG23 H 1 1.01 . . 1 . . . . . . . . 4027 1 1278 . 1 1 102 102 ILE HD11 H 1 0.61 . . 1 . . . . . . . . 4027 1 1279 . 1 1 102 102 ILE HD12 H 1 0.61 . . 1 . . . . . . . . 4027 1 1280 . 1 1 102 102 ILE HD13 H 1 0.61 . . 1 . . . . . . . . 4027 1 1281 . 1 1 102 102 ILE C C 13 174.5 . . 1 . . . . . . . . 4027 1 1282 . 1 1 102 102 ILE CA C 13 65.4 . . 1 . . . . . . . . 4027 1 1283 . 1 1 102 102 ILE CB C 13 37.9 . . 1 . . . . . . . . 4027 1 1284 . 1 1 102 102 ILE CG1 C 13 29.5 . . 1 . . . . . . . . 4027 1 1285 . 1 1 102 102 ILE CG2 C 13 16.2 . . 1 . . . . . . . . 4027 1 1286 . 1 1 102 102 ILE CD1 C 13 15.9 . . 1 . . . . . . . . 4027 1 1287 . 1 1 102 102 ILE N N 15 123.7 . . 1 . . . . . . . . 4027 1 1288 . 1 1 103 103 ASP H H 1 8.32 . . 1 . . . . . . . . 4027 1 1289 . 1 1 103 103 ASP HA H 1 4.84 . . 1 . . . . . . . . 4027 1 1290 . 1 1 103 103 ASP HB2 H 1 2.79 . . 1 . . . . . . . . 4027 1 1291 . 1 1 103 103 ASP HB3 H 1 2.79 . . 1 . . . . . . . . 4027 1 1292 . 1 1 103 103 ASP C C 13 176.3 . . 1 . . . . . . . . 4027 1 1293 . 1 1 103 103 ASP CA C 13 55.0 . . 1 . . . . . . . . 4027 1 1294 . 1 1 103 103 ASP CB C 13 40.5 . . 1 . . . . . . . . 4027 1 1295 . 1 1 103 103 ASP N N 15 116.8 . . 1 . . . . . . . . 4027 1 1296 . 1 1 104 104 LYS H H 1 8.22 . . 1 . . . . . . . . 4027 1 1297 . 1 1 104 104 LYS HA H 1 4.57 . . 1 . . . . . . . . 4027 1 1298 . 1 1 104 104 LYS HB2 H 1 2.13 . . 2 . . . . . . . . 4027 1 1299 . 1 1 104 104 LYS HB3 H 1 1.93 . . 2 . . . . . . . . 4027 1 1300 . 1 1 104 104 LYS HG2 H 1 1.72 . . 2 . . . . . . . . 4027 1 1301 . 1 1 104 104 LYS HG3 H 1 1.50 . . 2 . . . . . . . . 4027 1 1302 . 1 1 104 104 LYS HD2 H 1 1.76 . . 1 . . . . . . . . 4027 1 1303 . 1 1 104 104 LYS HD3 H 1 1.76 . . 1 . . . . . . . . 4027 1 1304 . 1 1 104 104 LYS HE2 H 1 3.07 . . 2 . . . . . . . . 4027 1 1305 . 1 1 104 104 LYS HE3 H 1 3.03 . . 2 . . . . . . . . 4027 1 1306 . 1 1 104 104 LYS C C 13 177.9 . . 1 . . . . . . . . 4027 1 1307 . 1 1 104 104 LYS CA C 13 55.9 . . 1 . . . . . . . . 4027 1 1308 . 1 1 104 104 LYS CB C 13 35.3 . . 1 . . . . . . . . 4027 1 1309 . 1 1 104 104 LYS CG C 13 25.0 . . 1 . . . . . . . . 4027 1 1310 . 1 1 104 104 LYS CD C 13 28.6 . . 1 . . . . . . . . 4027 1 1311 . 1 1 104 104 LYS CE C 13 42.3 . . 1 . . . . . . . . 4027 1 1312 . 1 1 104 104 LYS N N 15 116.8 . . 1 . . . . . . . . 4027 1 1313 . 1 1 105 105 VAL H H 1 7.28 . . 1 . . . . . . . . 4027 1 1314 . 1 1 105 105 VAL HA H 1 4.27 . . 1 . . . . . . . . 4027 1 1315 . 1 1 105 105 VAL HB H 1 2.97 . . 1 . . . . . . . . 4027 1 1316 . 1 1 105 105 VAL HG11 H 1 1.21 . . 1 . . . . . . . . 4027 1 1317 . 1 1 105 105 VAL HG12 H 1 1.21 . . 1 . . . . . . . . 4027 1 1318 . 1 1 105 105 VAL HG13 H 1 1.21 . . 1 . . . . . . . . 4027 1 1319 . 1 1 105 105 VAL HG21 H 1 1.21 . . 1 . . . . . . . . 4027 1 1320 . 1 1 105 105 VAL HG22 H 1 1.21 . . 1 . . . . . . . . 4027 1 1321 . 1 1 105 105 VAL HG23 H 1 1.21 . . 1 . . . . . . . . 4027 1 1322 . 1 1 105 105 VAL C C 13 175.6 . . 1 . . . . . . . . 4027 1 1323 . 1 1 105 105 VAL CA C 13 62.2 . . 1 . . . . . . . . 4027 1 1324 . 1 1 105 105 VAL CB C 13 31.9 . . 1 . . . . . . . . 4027 1 1325 . 1 1 105 105 VAL CG1 C 13 22.3 . . 2 . . . . . . . . 4027 1 1326 . 1 1 105 105 VAL CG2 C 13 18.6 . . 2 . . . . . . . . 4027 1 1327 . 1 1 105 105 VAL N N 15 109.1 . . 1 . . . . . . . . 4027 1 1328 . 1 1 106 106 ASP H H 1 9.47 . . 1 . . . . . . . . 4027 1 1329 . 1 1 106 106 ASP HA H 1 4.69 . . 1 . . . . . . . . 4027 1 1330 . 1 1 106 106 ASP HB2 H 1 2.77 . . 1 . . . . . . . . 4027 1 1331 . 1 1 106 106 ASP HB3 H 1 2.77 . . 1 . . . . . . . . 4027 1 1332 . 1 1 106 106 ASP C C 13 176.5 . . 1 . . . . . . . . 4027 1 1333 . 1 1 106 106 ASP CA C 13 57.6 . . 1 . . . . . . . . 4027 1 1334 . 1 1 106 106 ASP CB C 13 42.6 . . 1 . . . . . . . . 4027 1 1335 . 1 1 106 106 ASP N N 15 120.2 . . 1 . . . . . . . . 4027 1 1336 . 1 1 107 107 ASP H H 1 8.30 . . 1 . . . . . . . . 4027 1 1337 . 1 1 107 107 ASP HA H 1 5.20 . . 1 . . . . . . . . 4027 1 1338 . 1 1 107 107 ASP HB2 H 1 3.13 . . 1 . . . . . . . . 4027 1 1339 . 1 1 107 107 ASP HB3 H 1 3.13 . . 1 . . . . . . . . 4027 1 1340 . 1 1 107 107 ASP C C 13 174.0 . . 1 . . . . . . . . 4027 1 1341 . 1 1 107 107 ASP CA C 13 53.1 . . 1 . . . . . . . . 4027 1 1342 . 1 1 107 107 ASP CB C 13 42.2 . . 1 . . . . . . . . 4027 1 1343 . 1 1 107 107 ASP N N 15 115.5 . . 1 . . . . . . . . 4027 1 1344 . 1 1 108 108 MET H H 1 9.26 . . 1 . . . . . . . . 4027 1 1345 . 1 1 108 108 MET HA H 1 5.20 . . 1 . . . . . . . . 4027 1 1346 . 1 1 108 108 MET HB2 H 1 1.60 . . 2 . . . . . . . . 4027 1 1347 . 1 1 108 108 MET HB3 H 1 1.35 . . 2 . . . . . . . . 4027 1 1348 . 1 1 108 108 MET HG2 H 1 2.08 . . 2 . . . . . . . . 4027 1 1349 . 1 1 108 108 MET HG3 H 1 1.67 . . 2 . . . . . . . . 4027 1 1350 . 1 1 108 108 MET HE1 H 1 2.09 . . 1 . . . . . . . . 4027 1 1351 . 1 1 108 108 MET HE2 H 1 2.09 . . 1 . . . . . . . . 4027 1 1352 . 1 1 108 108 MET HE3 H 1 2.09 . . 1 . . . . . . . . 4027 1 1353 . 1 1 108 108 MET C C 13 173.7 . . 1 . . . . . . . . 4027 1 1354 . 1 1 108 108 MET CA C 13 55.2 . . 1 . . . . . . . . 4027 1 1355 . 1 1 108 108 MET CB C 13 39.7 . . 1 . . . . . . . . 4027 1 1356 . 1 1 108 108 MET CG C 13 31.7 . . 1 . . . . . . . . 4027 1 1357 . 1 1 108 108 MET CE C 13 17.3 . . 1 . . . . . . . . 4027 1 1358 . 1 1 108 108 MET N N 15 113.4 . . 1 . . . . . . . . 4027 1 1359 . 1 1 109 109 TYR H H 1 9.58 . . 1 . . . . . . . . 4027 1 1360 . 1 1 109 109 TYR HA H 1 5.31 . . 1 . . . . . . . . 4027 1 1361 . 1 1 109 109 TYR HB2 H 1 3.27 . . 2 . . . . . . . . 4027 1 1362 . 1 1 109 109 TYR HB3 H 1 3.01 . . 2 . . . . . . . . 4027 1 1363 . 1 1 109 109 TYR HD1 H 1 7.19 . . 1 . . . . . . . . 4027 1 1364 . 1 1 109 109 TYR HD2 H 1 7.19 . . 1 . . . . . . . . 4027 1 1365 . 1 1 109 109 TYR HE1 H 1 6.58 . . 1 . . . . . . . . 4027 1 1366 . 1 1 109 109 TYR HE2 H 1 6.58 . . 1 . . . . . . . . 4027 1 1367 . 1 1 109 109 TYR C C 13 175.8 . . 1 . . . . . . . . 4027 1 1368 . 1 1 109 109 TYR CA C 13 57.6 . . 1 . . . . . . . . 4027 1 1369 . 1 1 109 109 TYR CB C 13 38.5 . . 1 . . . . . . . . 4027 1 1370 . 1 1 109 109 TYR CD1 C 13 132.8 . . 1 . . . . . . . . 4027 1 1371 . 1 1 109 109 TYR CD2 C 13 132.8 . . 1 . . . . . . . . 4027 1 1372 . 1 1 109 109 TYR CE1 C 13 117.6 . . 1 . . . . . . . . 4027 1 1373 . 1 1 109 109 TYR CE2 C 13 117.6 . . 1 . . . . . . . . 4027 1 1374 . 1 1 109 109 TYR N N 15 124.9 . . 1 . . . . . . . . 4027 1 1375 . 1 1 110 110 ILE H H 1 8.72 . . 1 . . . . . . . . 4027 1 1376 . 1 1 110 110 ILE HA H 1 4.89 . . 1 . . . . . . . . 4027 1 1377 . 1 1 110 110 ILE HB H 1 1.41 . . 1 . . . . . . . . 4027 1 1378 . 1 1 110 110 ILE HG12 H 1 1.09 . . 1 . . . . . . . . 4027 1 1379 . 1 1 110 110 ILE HG13 H 1 1.09 . . 1 . . . . . . . . 4027 1 1380 . 1 1 110 110 ILE HG21 H 1 0.37 . . 1 . . . . . . . . 4027 1 1381 . 1 1 110 110 ILE HG22 H 1 0.37 . . 1 . . . . . . . . 4027 1 1382 . 1 1 110 110 ILE HG23 H 1 0.37 . . 1 . . . . . . . . 4027 1 1383 . 1 1 110 110 ILE HD11 H 1 0.24 . . 1 . . . . . . . . 4027 1 1384 . 1 1 110 110 ILE HD12 H 1 0.24 . . 1 . . . . . . . . 4027 1 1385 . 1 1 110 110 ILE HD13 H 1 0.24 . . 1 . . . . . . . . 4027 1 1386 . 1 1 110 110 ILE C C 13 175.9 . . 1 . . . . . . . . 4027 1 1387 . 1 1 110 110 ILE CA C 13 59.7 . . 1 . . . . . . . . 4027 1 1388 . 1 1 110 110 ILE CB C 13 42.2 . . 1 . . . . . . . . 4027 1 1389 . 1 1 110 110 ILE CG1 C 13 27.0 . . 1 . . . . . . . . 4027 1 1390 . 1 1 110 110 ILE CG2 C 13 17.8 . . 1 . . . . . . . . 4027 1 1391 . 1 1 110 110 ILE CD1 C 13 13.6 . . 1 . . . . . . . . 4027 1 1392 . 1 1 110 110 ILE N N 15 125.5 . . 1 . . . . . . . . 4027 1 1393 . 1 1 111 111 THR H H 1 9.28 . . 1 . . . . . . . . 4027 1 1394 . 1 1 111 111 THR HA H 1 4.90 . . 1 . . . . . . . . 4027 1 1395 . 1 1 111 111 THR HB H 1 3.98 . . 1 . . . . . . . . 4027 1 1396 . 1 1 111 111 THR HG21 H 1 0.45 . . 1 . . . . . . . . 4027 1 1397 . 1 1 111 111 THR HG22 H 1 0.45 . . 1 . . . . . . . . 4027 1 1398 . 1 1 111 111 THR HG23 H 1 0.45 . . 1 . . . . . . . . 4027 1 1399 . 1 1 111 111 THR C C 13 173.1 . . 1 . . . . . . . . 4027 1 1400 . 1 1 111 111 THR CA C 13 60.0 . . 1 . . . . . . . . 4027 1 1401 . 1 1 111 111 THR CB C 13 68.5 . . 1 . . . . . . . . 4027 1 1402 . 1 1 111 111 THR CG2 C 13 22.8 . . 1 . . . . . . . . 4027 1 1403 . 1 1 111 111 THR N N 15 126.9 . . 1 . . . . . . . . 4027 1 1404 . 1 1 112 112 VAL H H 1 9.15 . . 1 . . . . . . . . 4027 1 1405 . 1 1 112 112 VAL HA H 1 3.89 . . 1 . . . . . . . . 4027 1 1406 . 1 1 112 112 VAL HB H 1 1.77 . . 1 . . . . . . . . 4027 1 1407 . 1 1 112 112 VAL HG11 H 1 0.61 . . 1 . . . . . . . . 4027 1 1408 . 1 1 112 112 VAL HG12 H 1 0.61 . . 1 . . . . . . . . 4027 1 1409 . 1 1 112 112 VAL HG13 H 1 0.61 . . 1 . . . . . . . . 4027 1 1410 . 1 1 112 112 VAL HG21 H 1 0.61 . . 1 . . . . . . . . 4027 1 1411 . 1 1 112 112 VAL HG22 H 1 0.61 . . 1 . . . . . . . . 4027 1 1412 . 1 1 112 112 VAL HG23 H 1 0.61 . . 1 . . . . . . . . 4027 1 1413 . 1 1 112 112 VAL C C 13 175.8 . . 1 . . . . . . . . 4027 1 1414 . 1 1 112 112 VAL CA C 13 61.9 . . 1 . . . . . . . . 4027 1 1415 . 1 1 112 112 VAL CB C 13 32.0 . . 1 . . . . . . . . 4027 1 1416 . 1 1 112 112 VAL CG1 C 13 21.7 . . 2 . . . . . . . . 4027 1 1417 . 1 1 112 112 VAL CG2 C 13 21.3 . . 2 . . . . . . . . 4027 1 1418 . 1 1 112 112 VAL N N 15 127.7 . . 1 . . . . . . . . 4027 1 1419 . 1 1 113 113 ILE H H 1 8.71 . . 1 . . . . . . . . 4027 1 1420 . 1 1 113 113 ILE HA H 1 3.68 . . 1 . . . . . . . . 4027 1 1421 . 1 1 113 113 ILE HB H 1 0.82 . . 1 . . . . . . . . 4027 1 1422 . 1 1 113 113 ILE HG12 H 1 0.03 . . 2 . . . . . . . . 4027 1 1423 . 1 1 113 113 ILE HG13 H 1 -0.13 . . 2 . . . . . . . . 4027 1 1424 . 1 1 113 113 ILE HG21 H 1 0.11 . . 1 . . . . . . . . 4027 1 1425 . 1 1 113 113 ILE HG22 H 1 0.11 . . 1 . . . . . . . . 4027 1 1426 . 1 1 113 113 ILE HG23 H 1 0.11 . . 1 . . . . . . . . 4027 1 1427 . 1 1 113 113 ILE HD11 H 1 -0.74 . . 1 . . . . . . . . 4027 1 1428 . 1 1 113 113 ILE HD12 H 1 -0.74 . . 1 . . . . . . . . 4027 1 1429 . 1 1 113 113 ILE HD13 H 1 -0.74 . . 1 . . . . . . . . 4027 1 1430 . 1 1 113 113 ILE C C 13 176.0 . . 1 . . . . . . . . 4027 1 1431 . 1 1 113 113 ILE CA C 13 59.6 . . 1 . . . . . . . . 4027 1 1432 . 1 1 113 113 ILE CB C 13 37.4 . . 1 . . . . . . . . 4027 1 1433 . 1 1 113 113 ILE CG1 C 13 26.3 . . 1 . . . . . . . . 4027 1 1434 . 1 1 113 113 ILE CG2 C 13 17.8 . . 1 . . . . . . . . 4027 1 1435 . 1 1 113 113 ILE CD1 C 13 11.4 . . 1 . . . . . . . . 4027 1 1436 . 1 1 113 113 ILE N N 15 130.8 . . 1 . . . . . . . . 4027 1 1437 . 1 1 114 114 GLU H H 1 8.38 . . 1 . . . . . . . . 4027 1 1438 . 1 1 114 114 GLU HA H 1 4.08 . . 1 . . . . . . . . 4027 1 1439 . 1 1 114 114 GLU HB2 H 1 1.97 . . 2 . . . . . . . . 4027 1 1440 . 1 1 114 114 GLU HB3 H 1 1.75 . . 2 . . . . . . . . 4027 1 1441 . 1 1 114 114 GLU HG2 H 1 2.05 . . 2 . . . . . . . . 4027 1 1442 . 1 1 114 114 GLU HG3 H 1 1.99 . . 2 . . . . . . . . 4027 1 1443 . 1 1 114 114 GLU C C 13 175.1 . . 1 . . . . . . . . 4027 1 1444 . 1 1 114 114 GLU CA C 13 55.6 . . 1 . . . . . . . . 4027 1 1445 . 1 1 114 114 GLU CB C 13 27.2 . . 1 . . . . . . . . 4027 1 1446 . 1 1 114 114 GLU CG C 13 36.1 . . 1 . . . . . . . . 4027 1 1447 . 1 1 114 114 GLU N N 15 128.3 . . 1 . . . . . . . . 4027 1 1448 . 1 1 115 115 GLY H H 1 8.43 . . 1 . . . . . . . . 4027 1 1449 . 1 1 115 115 GLY HA2 H 1 4.14 . . 2 . . . . . . . . 4027 1 1450 . 1 1 115 115 GLY HA3 H 1 3.65 . . 2 . . . . . . . . 4027 1 1451 . 1 1 115 115 GLY C C 13 181.1 . . 1 . . . . . . . . 4027 1 1452 . 1 1 115 115 GLY CA C 13 44.4 . . 1 . . . . . . . . 4027 1 1453 . 1 1 115 115 GLY N N 15 110.5 . . 1 . . . . . . . . 4027 1 1454 . 1 1 116 116 LYS H H 1 7.90 . . 1 . . . . . . . . 4027 1 1455 . 1 1 116 116 LYS HA H 1 4.90 . . 1 . . . . . . . . 4027 1 1456 . 1 1 116 116 LYS HB2 H 1 1.53 . . 1 . . . . . . . . 4027 1 1457 . 1 1 116 116 LYS HB3 H 1 1.53 . . 1 . . . . . . . . 4027 1 1458 . 1 1 116 116 LYS HG2 H 1 1.37 . . 2 . . . . . . . . 4027 1 1459 . 1 1 116 116 LYS HG3 H 1 1.07 . . 2 . . . . . . . . 4027 1 1460 . 1 1 116 116 LYS HD2 H 1 1.56 . . 1 . . . . . . . . 4027 1 1461 . 1 1 116 116 LYS HD3 H 1 1.56 . . 1 . . . . . . . . 4027 1 1462 . 1 1 116 116 LYS HE2 H 1 2.80 . . 1 . . . . . . . . 4027 1 1463 . 1 1 116 116 LYS HE3 H 1 2.80 . . 1 . . . . . . . . 4027 1 1464 . 1 1 116 116 LYS C C 13 175.1 . . 1 . . . . . . . . 4027 1 1465 . 1 1 116 116 LYS CA C 13 55.8 . . 1 . . . . . . . . 4027 1 1466 . 1 1 116 116 LYS CB C 13 34.6 . . 1 . . . . . . . . 4027 1 1467 . 1 1 116 116 LYS CG C 13 26.9 . . 1 . . . . . . . . 4027 1 1468 . 1 1 116 116 LYS CD C 13 29.7 . . 1 . . . . . . . . 4027 1 1469 . 1 1 116 116 LYS CE C 13 42.2 . . 1 . . . . . . . . 4027 1 1470 . 1 1 116 116 LYS N N 15 118.4 . . 1 . . . . . . . . 4027 1 1471 . 1 1 117 117 PHE H H 1 9.65 . . 1 . . . . . . . . 4027 1 1472 . 1 1 117 117 PHE HA H 1 4.52 . . 1 . . . . . . . . 4027 1 1473 . 1 1 117 117 PHE HB2 H 1 3.11 . . 2 . . . . . . . . 4027 1 1474 . 1 1 117 117 PHE HB3 H 1 2.85 . . 2 . . . . . . . . 4027 1 1475 . 1 1 117 117 PHE HD1 H 1 7.63 . . 1 . . . . . . . . 4027 1 1476 . 1 1 117 117 PHE HD2 H 1 7.63 . . 1 . . . . . . . . 4027 1 1477 . 1 1 117 117 PHE HE1 H 1 7.19 . . 1 . . . . . . . . 4027 1 1478 . 1 1 117 117 PHE HE2 H 1 7.19 . . 1 . . . . . . . . 4027 1 1479 . 1 1 117 117 PHE HZ H 1 7.28 . . 1 . . . . . . . . 4027 1 1480 . 1 1 117 117 PHE C C 13 174.9 . . 1 . . . . . . . . 4027 1 1481 . 1 1 117 117 PHE CA C 13 56.8 . . 1 . . . . . . . . 4027 1 1482 . 1 1 117 117 PHE CB C 13 41.6 . . 1 . . . . . . . . 4027 1 1483 . 1 1 117 117 PHE N N 15 125.2 . . 1 . . . . . . . . 4027 1 1484 . 1 1 118 118 ARG H H 1 8.33 . . 1 . . . . . . . . 4027 1 1485 . 1 1 118 118 ARG HA H 1 4.22 . . 1 . . . . . . . . 4027 1 1486 . 1 1 118 118 ARG HB2 H 1 1.45 . . 2 . . . . . . . . 4027 1 1487 . 1 1 118 118 ARG HB3 H 1 1.31 . . 2 . . . . . . . . 4027 1 1488 . 1 1 118 118 ARG HG2 H 1 1.30 . . 2 . . . . . . . . 4027 1 1489 . 1 1 118 118 ARG HG3 H 1 0.97 . . 2 . . . . . . . . 4027 1 1490 . 1 1 118 118 ARG HD2 H 1 2.80 . . 1 . . . . . . . . 4027 1 1491 . 1 1 118 118 ARG HD3 H 1 2.80 . . 1 . . . . . . . . 4027 1 1492 . 1 1 118 118 ARG C C 13 175.6 . . 1 . . . . . . . . 4027 1 1493 . 1 1 118 118 ARG CA C 13 56.5 . . 1 . . . . . . . . 4027 1 1494 . 1 1 118 118 ARG CB C 13 29.6 . . 1 . . . . . . . . 4027 1 1495 . 1 1 118 118 ARG CG C 13 26.5 . . 1 . . . . . . . . 4027 1 1496 . 1 1 118 118 ARG CD C 13 43.4 . . 1 . . . . . . . . 4027 1 1497 . 1 1 118 118 ARG N N 15 121.3 . . 1 . . . . . . . . 4027 1 1498 . 1 1 119 119 GLY H H 1 8.25 . . 1 . . . . . . . . 4027 1 1499 . 1 1 119 119 GLY HA2 H 1 4.90 . . 2 . . . . . . . . 4027 1 1500 . 1 1 119 119 GLY HA3 H 1 3.85 . . 2 . . . . . . . . 4027 1 1501 . 1 1 119 119 GLY C C 13 172.9 . . 1 . . . . . . . . 4027 1 1502 . 1 1 119 119 GLY CA C 13 45.8 . . 1 . . . . . . . . 4027 1 1503 . 1 1 119 119 GLY N N 15 108.2 . . 1 . . . . . . . . 4027 1 1504 . 1 1 120 120 ASP H H 1 9.44 . . 1 . . . . . . . . 4027 1 1505 . 1 1 120 120 ASP HA H 1 4.95 . . 1 . . . . . . . . 4027 1 1506 . 1 1 120 120 ASP HB2 H 1 3.33 . . 2 . . . . . . . . 4027 1 1507 . 1 1 120 120 ASP HB3 H 1 2.76 . . 2 . . . . . . . . 4027 1 1508 . 1 1 120 120 ASP C C 13 175.8 . . 1 . . . . . . . . 4027 1 1509 . 1 1 120 120 ASP CA C 13 53.0 . . 1 . . . . . . . . 4027 1 1510 . 1 1 120 120 ASP CB C 13 42.8 . . 1 . . . . . . . . 4027 1 1511 . 1 1 120 120 ASP N N 15 116.4 . . 1 . . . . . . . . 4027 1 1512 . 1 1 121 121 THR H H 1 7.40 . . 1 . . . . . . . . 4027 1 1513 . 1 1 121 121 THR HA H 1 4.86 . . 1 . . . . . . . . 4027 1 1514 . 1 1 121 121 THR HB H 1 3.87 . . 1 . . . . . . . . 4027 1 1515 . 1 1 121 121 THR HG21 H 1 1.46 . . 1 . . . . . . . . 4027 1 1516 . 1 1 121 121 THR HG22 H 1 1.46 . . 1 . . . . . . . . 4027 1 1517 . 1 1 121 121 THR HG23 H 1 1.46 . . 1 . . . . . . . . 4027 1 1518 . 1 1 121 121 THR C C 13 174.4 . . 1 . . . . . . . . 4027 1 1519 . 1 1 121 121 THR CA C 13 60.9 . . 1 . . . . . . . . 4027 1 1520 . 1 1 121 121 THR CB C 13 73.4 . . 1 . . . . . . . . 4027 1 1521 . 1 1 121 121 THR CG2 C 13 24.8 . . 1 . . . . . . . . 4027 1 1522 . 1 1 121 121 THR N N 15 113.1 . . 1 . . . . . . . . 4027 1 1523 . 1 1 122 122 PHE H H 1 8.95 . . 1 . . . . . . . . 4027 1 1524 . 1 1 122 122 PHE HA H 1 5.52 . . 1 . . . . . . . . 4027 1 1525 . 1 1 122 122 PHE HB2 H 1 3.07 . . 2 . . . . . . . . 4027 1 1526 . 1 1 122 122 PHE HB3 H 1 2.58 . . 2 . . . . . . . . 4027 1 1527 . 1 1 122 122 PHE HD1 H 1 7.19 . . 1 . . . . . . . . 4027 1 1528 . 1 1 122 122 PHE HD2 H 1 7.19 . . 1 . . . . . . . . 4027 1 1529 . 1 1 122 122 PHE HE1 H 1 7.25 . . 1 . . . . . . . . 4027 1 1530 . 1 1 122 122 PHE HE2 H 1 7.25 . . 1 . . . . . . . . 4027 1 1531 . 1 1 122 122 PHE HZ H 1 6.46 . . 1 . . . . . . . . 4027 1 1532 . 1 1 122 122 PHE C C 13 174.5 . . 1 . . . . . . . . 4027 1 1533 . 1 1 122 122 PHE CA C 13 57.6 . . 1 . . . . . . . . 4027 1 1534 . 1 1 122 122 PHE CB C 13 44.0 . . 1 . . . . . . . . 4027 1 1535 . 1 1 122 122 PHE N N 15 122.3 . . 1 . . . . . . . . 4027 1 1536 . 1 1 123 123 PHE H H 1 9.61 . . 1 . . . . . . . . 4027 1 1537 . 1 1 123 123 PHE HA H 1 4.09 . . 1 . . . . . . . . 4027 1 1538 . 1 1 123 123 PHE HB2 H 1 2.05 . . 2 . . . . . . . . 4027 1 1539 . 1 1 123 123 PHE HB3 H 1 1.97 . . 2 . . . . . . . . 4027 1 1540 . 1 1 123 123 PHE HD1 H 1 7.01 . . 1 . . . . . . . . 4027 1 1541 . 1 1 123 123 PHE HD2 H 1 7.01 . . 1 . . . . . . . . 4027 1 1542 . 1 1 123 123 PHE CA C 13 55.6 . . 1 . . . . . . . . 4027 1 1543 . 1 1 123 123 PHE CB C 13 41.0 . . 1 . . . . . . . . 4027 1 1544 . 1 1 123 123 PHE N N 15 124.4 . . 1 . . . . . . . . 4027 1 1545 . 1 1 124 124 PRO HA H 1 4.56 . . 1 . . . . . . . . 4027 1 1546 . 1 1 124 124 PRO HB2 H 1 2.36 . . 2 . . . . . . . . 4027 1 1547 . 1 1 124 124 PRO HB3 H 1 1.70 . . 2 . . . . . . . . 4027 1 1548 . 1 1 124 124 PRO HG2 H 1 1.58 . . 2 . . . . . . . . 4027 1 1549 . 1 1 124 124 PRO HG3 H 1 1.21 . . 2 . . . . . . . . 4027 1 1550 . 1 1 124 124 PRO HD2 H 1 3.26 . . 2 . . . . . . . . 4027 1 1551 . 1 1 124 124 PRO HD3 H 1 1.77 . . 2 . . . . . . . . 4027 1 1552 . 1 1 124 124 PRO CA C 13 61.4 . . 1 . . . . . . . . 4027 1 1553 . 1 1 124 124 PRO CB C 13 30.6 . . 1 . . . . . . . . 4027 1 1554 . 1 1 124 124 PRO CG C 13 27.1 . . 1 . . . . . . . . 4027 1 1555 . 1 1 124 124 PRO CD C 13 50.6 . . 1 . . . . . . . . 4027 1 1556 . 1 1 125 125 PRO HA H 1 4.05 . . 1 . . . . . . . . 4027 1 1557 . 1 1 125 125 PRO HB2 H 1 2.01 . . 2 . . . . . . . . 4027 1 1558 . 1 1 125 125 PRO HB3 H 1 1.79 . . 2 . . . . . . . . 4027 1 1559 . 1 1 125 125 PRO HG2 H 1 2.00 . . 2 . . . . . . . . 4027 1 1560 . 1 1 125 125 PRO HG3 H 1 1.85 . . 2 . . . . . . . . 4027 1 1561 . 1 1 125 125 PRO HD2 H 1 3.65 . . 2 . . . . . . . . 4027 1 1562 . 1 1 125 125 PRO HD3 H 1 3.54 . . 2 . . . . . . . . 4027 1 1563 . 1 1 125 125 PRO C C 13 176.1 . . 1 . . . . . . . . 4027 1 1564 . 1 1 125 125 PRO CA C 13 62.9 . . 1 . . . . . . . . 4027 1 1565 . 1 1 125 125 PRO CB C 13 32.1 . . 1 . . . . . . . . 4027 1 1566 . 1 1 125 125 PRO CG C 13 27.5 . . 1 . . . . . . . . 4027 1 1567 . 1 1 125 125 PRO CD C 13 49.5 . . 1 . . . . . . . . 4027 1 1568 . 1 1 126 126 TYR H H 1 7.16 . . 1 . . . . . . . . 4027 1 1569 . 1 1 126 126 TYR HA H 1 4.90 . . 1 . . . . . . . . 4027 1 1570 . 1 1 126 126 TYR HB2 H 1 2.94 . . 2 . . . . . . . . 4027 1 1571 . 1 1 126 126 TYR HB3 H 1 2.78 . . 2 . . . . . . . . 4027 1 1572 . 1 1 126 126 TYR HD1 H 1 6.83 . . 1 . . . . . . . . 4027 1 1573 . 1 1 126 126 TYR HD2 H 1 6.83 . . 1 . . . . . . . . 4027 1 1574 . 1 1 126 126 TYR HE1 H 1 6.56 . . 1 . . . . . . . . 4027 1 1575 . 1 1 126 126 TYR HE2 H 1 6.56 . . 1 . . . . . . . . 4027 1 1576 . 1 1 126 126 TYR C C 13 174.1 . . 1 . . . . . . . . 4027 1 1577 . 1 1 126 126 TYR CA C 13 55.6 . . 1 . . . . . . . . 4027 1 1578 . 1 1 126 126 TYR CB C 13 39.7 . . 1 . . . . . . . . 4027 1 1579 . 1 1 126 126 TYR CD1 C 13 133.6 . . 1 . . . . . . . . 4027 1 1580 . 1 1 126 126 TYR CD2 C 13 133.6 . . 1 . . . . . . . . 4027 1 1581 . 1 1 126 126 TYR CE1 C 13 117.1 . . 1 . . . . . . . . 4027 1 1582 . 1 1 126 126 TYR CE2 C 13 117.1 . . 1 . . . . . . . . 4027 1 1583 . 1 1 126 126 TYR N N 15 114.5 . . 1 . . . . . . . . 4027 1 1584 . 1 1 127 127 THR H H 1 9.13 . . 1 . . . . . . . . 4027 1 1585 . 1 1 127 127 THR HA H 1 4.73 . . 1 . . . . . . . . 4027 1 1586 . 1 1 127 127 THR HB H 1 4.45 . . 1 . . . . . . . . 4027 1 1587 . 1 1 127 127 THR HG21 H 1 1.22 . . 1 . . . . . . . . 4027 1 1588 . 1 1 127 127 THR HG22 H 1 1.22 . . 1 . . . . . . . . 4027 1 1589 . 1 1 127 127 THR HG23 H 1 1.22 . . 1 . . . . . . . . 4027 1 1590 . 1 1 127 127 THR C C 13 175.3 . . 1 . . . . . . . . 4027 1 1591 . 1 1 127 127 THR CA C 13 59.0 . . 1 . . . . . . . . 4027 1 1592 . 1 1 127 127 THR CB C 13 71.2 . . 1 . . . . . . . . 4027 1 1593 . 1 1 127 127 THR CG2 C 13 21.3 . . 1 . . . . . . . . 4027 1 1594 . 1 1 127 127 THR N N 15 113.4 . . 1 . . . . . . . . 4027 1 1595 . 1 1 128 128 PHE H H 1 8.84 . . 1 . . . . . . . . 4027 1 1596 . 1 1 128 128 PHE HA H 1 4.99 . . 1 . . . . . . . . 4027 1 1597 . 1 1 128 128 PHE HB2 H 1 3.62 . . 2 . . . . . . . . 4027 1 1598 . 1 1 128 128 PHE HB3 H 1 3.04 . . 2 . . . . . . . . 4027 1 1599 . 1 1 128 128 PHE HD1 H 1 7.35 . . 1 . . . . . . . . 4027 1 1600 . 1 1 128 128 PHE HD2 H 1 7.35 . . 1 . . . . . . . . 4027 1 1601 . 1 1 128 128 PHE C C 13 176.4 . . 1 . . . . . . . . 4027 1 1602 . 1 1 128 128 PHE CA C 13 59.9 . . 1 . . . . . . . . 4027 1 1603 . 1 1 128 128 PHE CB C 13 37.6 . . 1 . . . . . . . . 4027 1 1604 . 1 1 128 128 PHE N N 15 121.9 . . 1 . . . . . . . . 4027 1 1605 . 1 1 129 129 GLU H H 1 8.29 . . 1 . . . . . . . . 4027 1 1606 . 1 1 129 129 GLU HA H 1 4.23 . . 1 . . . . . . . . 4027 1 1607 . 1 1 129 129 GLU HB2 H 1 1.97 . . 1 . . . . . . . . 4027 1 1608 . 1 1 129 129 GLU HB3 H 1 1.97 . . 1 . . . . . . . . 4027 1 1609 . 1 1 129 129 GLU HG2 H 1 2.31 . . 1 . . . . . . . . 4027 1 1610 . 1 1 129 129 GLU HG3 H 1 2.31 . . 1 . . . . . . . . 4027 1 1611 . 1 1 129 129 GLU C C 13 177.5 . . 1 . . . . . . . . 4027 1 1612 . 1 1 129 129 GLU CA C 13 58.9 . . 1 . . . . . . . . 4027 1 1613 . 1 1 129 129 GLU CB C 13 29.6 . . 1 . . . . . . . . 4027 1 1614 . 1 1 129 129 GLU CG C 13 36.9 . . 1 . . . . . . . . 4027 1 1615 . 1 1 129 129 GLU N N 15 116.9 . . 1 . . . . . . . . 4027 1 1616 . 1 1 130 130 ASP H H 1 7.39 . . 1 . . . . . . . . 4027 1 1617 . 1 1 130 130 ASP HA H 1 4.66 . . 1 . . . . . . . . 4027 1 1618 . 1 1 130 130 ASP HB2 H 1 2.64 . . 2 . . . . . . . . 4027 1 1619 . 1 1 130 130 ASP HB3 H 1 2.29 . . 2 . . . . . . . . 4027 1 1620 . 1 1 130 130 ASP C C 13 175.4 . . 1 . . . . . . . . 4027 1 1621 . 1 1 130 130 ASP CA C 13 54.9 . . 1 . . . . . . . . 4027 1 1622 . 1 1 130 130 ASP CB C 13 42.6 . . 1 . . . . . . . . 4027 1 1623 . 1 1 130 130 ASP N N 15 115.1 . . 1 . . . . . . . . 4027 1 1624 . 1 1 131 131 TRP H H 1 7.53 . . 1 . . . . . . . . 4027 1 1625 . 1 1 131 131 TRP HA H 1 4.98 . . 1 . . . . . . . . 4027 1 1626 . 1 1 131 131 TRP HB2 H 1 3.05 . . 2 . . . . . . . . 4027 1 1627 . 1 1 131 131 TRP HB3 H 1 2.82 . . 2 . . . . . . . . 4027 1 1628 . 1 1 131 131 TRP HD1 H 1 8.04 . . 1 . . . . . . . . 4027 1 1629 . 1 1 131 131 TRP HE1 H 1 10.2 . . 1 . . . . . . . . 4027 1 1630 . 1 1 131 131 TRP HE3 H 1 7.00 . . 1 . . . . . . . . 4027 1 1631 . 1 1 131 131 TRP HZ2 H 1 7.57 . . 1 . . . . . . . . 4027 1 1632 . 1 1 131 131 TRP HZ3 H 1 6.78 . . 1 . . . . . . . . 4027 1 1633 . 1 1 131 131 TRP HH2 H 1 7.08 . . 1 . . . . . . . . 4027 1 1634 . 1 1 131 131 TRP C C 13 174.0 . . 1 . . . . . . . . 4027 1 1635 . 1 1 131 131 TRP CA C 13 55.8 . . 1 . . . . . . . . 4027 1 1636 . 1 1 131 131 TRP CB C 13 33.6 . . 1 . . . . . . . . 4027 1 1637 . 1 1 131 131 TRP CD1 C 13 129.3 . . 1 . . . . . . . . 4027 1 1638 . 1 1 131 131 TRP CZ2 C 13 115.3 . . 1 . . . . . . . . 4027 1 1639 . 1 1 131 131 TRP CZ3 C 13 120.6 . . 1 . . . . . . . . 4027 1 1640 . 1 1 131 131 TRP CH2 C 13 124.1 . . 1 . . . . . . . . 4027 1 1641 . 1 1 131 131 TRP N N 15 119.4 . . 1 . . . . . . . . 4027 1 1642 . 1 1 131 131 TRP NE1 N 15 130.9 . . 1 . . . . . . . . 4027 1 1643 . 1 1 132 132 GLU H H 1 9.52 . . 1 . . . . . . . . 4027 1 1644 . 1 1 132 132 GLU HA H 1 4.69 . . 1 . . . . . . . . 4027 1 1645 . 1 1 132 132 GLU HB2 H 1 1.91 . . 1 . . . . . . . . 4027 1 1646 . 1 1 132 132 GLU HB3 H 1 1.91 . . 1 . . . . . . . . 4027 1 1647 . 1 1 132 132 GLU HG2 H 1 2.10 . . 2 . . . . . . . . 4027 1 1648 . 1 1 132 132 GLU HG3 H 1 2.04 . . 2 . . . . . . . . 4027 1 1649 . 1 1 132 132 GLU C C 13 176.3 . . 1 . . . . . . . . 4027 1 1650 . 1 1 132 132 GLU CA C 13 54.3 . . 1 . . . . . . . . 4027 1 1651 . 1 1 132 132 GLU CB C 13 32.6 . . 1 . . . . . . . . 4027 1 1652 . 1 1 132 132 GLU CG C 13 36.0 . . 1 . . . . . . . . 4027 1 1653 . 1 1 132 132 GLU N N 15 121.1 . . 1 . . . . . . . . 4027 1 1654 . 1 1 133 133 VAL H H 1 9.00 . . 1 . . . . . . . . 4027 1 1655 . 1 1 133 133 VAL HA H 1 4.14 . . 1 . . . . . . . . 4027 1 1656 . 1 1 133 133 VAL HB H 1 2.08 . . 1 . . . . . . . . 4027 1 1657 . 1 1 133 133 VAL HG11 H 1 0.90 . . 2 . . . . . . . . 4027 1 1658 . 1 1 133 133 VAL HG12 H 1 0.90 . . 2 . . . . . . . . 4027 1 1659 . 1 1 133 133 VAL HG13 H 1 0.90 . . 2 . . . . . . . . 4027 1 1660 . 1 1 133 133 VAL HG21 H 1 0.81 . . 2 . . . . . . . . 4027 1 1661 . 1 1 133 133 VAL HG22 H 1 0.81 . . 2 . . . . . . . . 4027 1 1662 . 1 1 133 133 VAL HG23 H 1 0.81 . . 2 . . . . . . . . 4027 1 1663 . 1 1 133 133 VAL C C 13 175.7 . . 1 . . . . . . . . 4027 1 1664 . 1 1 133 133 VAL CA C 13 63.1 . . 1 . . . . . . . . 4027 1 1665 . 1 1 133 133 VAL CB C 13 30.9 . . 1 . . . . . . . . 4027 1 1666 . 1 1 133 133 VAL CG1 C 13 21.4 . . 2 . . . . . . . . 4027 1 1667 . 1 1 133 133 VAL CG2 C 13 21.9 . . 2 . . . . . . . . 4027 1 1668 . 1 1 133 133 VAL N N 15 125.4 . . 1 . . . . . . . . 4027 1 1669 . 1 1 134 134 ALA H H 1 9.27 . . 1 . . . . . . . . 4027 1 1670 . 1 1 134 134 ALA HA H 1 4.37 . . 1 . . . . . . . . 4027 1 1671 . 1 1 134 134 ALA HB1 H 1 1.20 . . 1 . . . . . . . . 4027 1 1672 . 1 1 134 134 ALA HB2 H 1 1.20 . . 1 . . . . . . . . 4027 1 1673 . 1 1 134 134 ALA HB3 H 1 1.20 . . 1 . . . . . . . . 4027 1 1674 . 1 1 134 134 ALA C C 13 178.7 . . 1 . . . . . . . . 4027 1 1675 . 1 1 134 134 ALA CA C 13 53.7 . . 1 . . . . . . . . 4027 1 1676 . 1 1 134 134 ALA CB C 13 19.7 . . 1 . . . . . . . . 4027 1 1677 . 1 1 134 134 ALA N N 15 134.6 . . 1 . . . . . . . . 4027 1 1678 . 1 1 135 135 SER H H 1 7.73 . . 1 . . . . . . . . 4027 1 1679 . 1 1 135 135 SER HA H 1 4.54 . . 1 . . . . . . . . 4027 1 1680 . 1 1 135 135 SER HB2 H 1 4.00 . . 2 . . . . . . . . 4027 1 1681 . 1 1 135 135 SER HB3 H 1 3.89 . . 2 . . . . . . . . 4027 1 1682 . 1 1 135 135 SER C C 13 172.6 . . 1 . . . . . . . . 4027 1 1683 . 1 1 135 135 SER CA C 13 58.0 . . 1 . . . . . . . . 4027 1 1684 . 1 1 135 135 SER CB C 13 64.8 . . 1 . . . . . . . . 4027 1 1685 . 1 1 135 135 SER N N 15 108.4 . . 1 . . . . . . . . 4027 1 1686 . 1 1 136 136 SER H H 1 8.34 . . 1 . . . . . . . . 4027 1 1687 . 1 1 136 136 SER HA H 1 5.16 . . 1 . . . . . . . . 4027 1 1688 . 1 1 136 136 SER HB2 H 1 3.61 . . 2 . . . . . . . . 4027 1 1689 . 1 1 136 136 SER HB3 H 1 3.46 . . 2 . . . . . . . . 4027 1 1690 . 1 1 136 136 SER C C 13 173.7 . . 1 . . . . . . . . 4027 1 1691 . 1 1 136 136 SER CA C 13 57.0 . . 1 . . . . . . . . 4027 1 1692 . 1 1 136 136 SER CB C 13 63.7 . . 1 . . . . . . . . 4027 1 1693 . 1 1 136 136 SER N N 15 117.2 . . 1 . . . . . . . . 4027 1 1694 . 1 1 137 137 VAL H H 1 8.87 . . 1 . . . . . . . . 4027 1 1695 . 1 1 137 137 VAL HA H 1 4.39 . . 1 . . . . . . . . 4027 1 1696 . 1 1 137 137 VAL HB H 1 2.12 . . 1 . . . . . . . . 4027 1 1697 . 1 1 137 137 VAL HG11 H 1 1.02 . . 2 . . . . . . . . 4027 1 1698 . 1 1 137 137 VAL HG12 H 1 1.02 . . 2 . . . . . . . . 4027 1 1699 . 1 1 137 137 VAL HG13 H 1 1.02 . . 2 . . . . . . . . 4027 1 1700 . 1 1 137 137 VAL HG21 H 1 0.92 . . 2 . . . . . . . . 4027 1 1701 . 1 1 137 137 VAL HG22 H 1 0.92 . . 2 . . . . . . . . 4027 1 1702 . 1 1 137 137 VAL HG23 H 1 0.92 . . 2 . . . . . . . . 4027 1 1703 . 1 1 137 137 VAL C C 13 174.6 . . 1 . . . . . . . . 4027 1 1704 . 1 1 137 137 VAL CA C 13 61.3 . . 1 . . . . . . . . 4027 1 1705 . 1 1 137 137 VAL CB C 13 36.1 . . 1 . . . . . . . . 4027 1 1706 . 1 1 137 137 VAL CG1 C 13 21.3 . . 2 . . . . . . . . 4027 1 1707 . 1 1 137 137 VAL CG2 C 13 22.2 . . 2 . . . . . . . . 4027 1 1708 . 1 1 137 137 VAL N N 15 127.3 . . 1 . . . . . . . . 4027 1 1709 . 1 1 138 138 GLU H H 1 8.80 . . 1 . . . . . . . . 4027 1 1710 . 1 1 138 138 GLU HA H 1 4.16 . . 1 . . . . . . . . 4027 1 1711 . 1 1 138 138 GLU HB2 H 1 1.89 . . 1 . . . . . . . . 4027 1 1712 . 1 1 138 138 GLU HB3 H 1 1.89 . . 1 . . . . . . . . 4027 1 1713 . 1 1 138 138 GLU HG2 H 1 2.27 . . 2 . . . . . . . . 4027 1 1714 . 1 1 138 138 GLU HG3 H 1 2.22 . . 2 . . . . . . . . 4027 1 1715 . 1 1 138 138 GLU C C 13 177.2 . . 1 . . . . . . . . 4027 1 1716 . 1 1 138 138 GLU CA C 13 57.1 . . 1 . . . . . . . . 4027 1 1717 . 1 1 138 138 GLU CB C 13 30.4 . . 1 . . . . . . . . 4027 1 1718 . 1 1 138 138 GLU CG C 13 36.2 . . 1 . . . . . . . . 4027 1 1719 . 1 1 138 138 GLU N N 15 128.0 . . 1 . . . . . . . . 4027 1 1720 . 1 1 139 139 GLY H H 1 8.59 . . 1 . . . . . . . . 4027 1 1721 . 1 1 139 139 GLY HA2 H 1 3.72 . . 2 . . . . . . . . 4027 1 1722 . 1 1 139 139 GLY HA3 H 1 2.40 . . 2 . . . . . . . . 4027 1 1723 . 1 1 139 139 GLY C C 13 173.5 . . 1 . . . . . . . . 4027 1 1724 . 1 1 139 139 GLY CA C 13 44.6 . . 1 . . . . . . . . 4027 1 1725 . 1 1 139 139 GLY N N 15 114.4 . . 1 . . . . . . . . 4027 1 1726 . 1 1 140 140 LYS H H 1 8.29 . . 1 . . . . . . . . 4027 1 1727 . 1 1 140 140 LYS HA H 1 4.21 . . 1 . . . . . . . . 4027 1 1728 . 1 1 140 140 LYS HB2 H 1 1.76 . . 1 . . . . . . . . 4027 1 1729 . 1 1 140 140 LYS HB3 H 1 1.76 . . 1 . . . . . . . . 4027 1 1730 . 1 1 140 140 LYS HG2 H 1 1.47 . . 2 . . . . . . . . 4027 1 1731 . 1 1 140 140 LYS HG3 H 1 1.40 . . 2 . . . . . . . . 4027 1 1732 . 1 1 140 140 LYS HD2 H 1 1.69 . . 1 . . . . . . . . 4027 1 1733 . 1 1 140 140 LYS HD3 H 1 1.69 . . 1 . . . . . . . . 4027 1 1734 . 1 1 140 140 LYS HE2 H 1 3.02 . . 1 . . . . . . . . 4027 1 1735 . 1 1 140 140 LYS HE3 H 1 3.02 . . 1 . . . . . . . . 4027 1 1736 . 1 1 140 140 LYS C C 13 175.6 . . 1 . . . . . . . . 4027 1 1737 . 1 1 140 140 LYS CA C 13 55.9 . . 1 . . . . . . . . 4027 1 1738 . 1 1 140 140 LYS CB C 13 33.2 . . 1 . . . . . . . . 4027 1 1739 . 1 1 140 140 LYS CG C 13 25.0 . . 1 . . . . . . . . 4027 1 1740 . 1 1 140 140 LYS CD C 13 28.9 . . 1 . . . . . . . . 4027 1 1741 . 1 1 140 140 LYS CE C 13 42.2 . . 1 . . . . . . . . 4027 1 1742 . 1 1 140 140 LYS N N 15 125.0 . . 1 . . . . . . . . 4027 1 1743 . 1 1 141 141 LEU H H 1 8.26 . . 1 . . . . . . . . 4027 1 1744 . 1 1 141 141 LEU HA H 1 4.78 . . 1 . . . . . . . . 4027 1 1745 . 1 1 141 141 LEU HB2 H 1 1.67 . . 1 . . . . . . . . 4027 1 1746 . 1 1 141 141 LEU HB3 H 1 1.67 . . 1 . . . . . . . . 4027 1 1747 . 1 1 141 141 LEU HG H 1 1.63 . . 1 . . . . . . . . 4027 1 1748 . 1 1 141 141 LEU HD11 H 1 0.78 . . 2 . . . . . . . . 4027 1 1749 . 1 1 141 141 LEU HD12 H 1 0.78 . . 2 . . . . . . . . 4027 1 1750 . 1 1 141 141 LEU HD13 H 1 0.78 . . 2 . . . . . . . . 4027 1 1751 . 1 1 141 141 LEU HD21 H 1 0.55 . . 2 . . . . . . . . 4027 1 1752 . 1 1 141 141 LEU HD22 H 1 0.55 . . 2 . . . . . . . . 4027 1 1753 . 1 1 141 141 LEU HD23 H 1 0.55 . . 2 . . . . . . . . 4027 1 1754 . 1 1 141 141 LEU C C 13 177.4 . . 1 . . . . . . . . 4027 1 1755 . 1 1 141 141 LEU CA C 13 53.9 . . 1 . . . . . . . . 4027 1 1756 . 1 1 141 141 LEU CB C 13 41.9 . . 1 . . . . . . . . 4027 1 1757 . 1 1 141 141 LEU CG C 13 27.0 . . 1 . . . . . . . . 4027 1 1758 . 1 1 141 141 LEU CD1 C 13 25.8 . . 2 . . . . . . . . 4027 1 1759 . 1 1 141 141 LEU CD2 C 13 22.8 . . 2 . . . . . . . . 4027 1 1760 . 1 1 141 141 LEU N N 15 123.5 . . 1 . . . . . . . . 4027 1 1761 . 1 1 142 142 ASP H H 1 8.82 . . 1 . . . . . . . . 4027 1 1762 . 1 1 142 142 ASP HA H 1 4.51 . . 1 . . . . . . . . 4027 1 1763 . 1 1 142 142 ASP HB2 H 1 3.04 . . 1 . . . . . . . . 4027 1 1764 . 1 1 142 142 ASP HB3 H 1 3.04 . . 1 . . . . . . . . 4027 1 1765 . 1 1 142 142 ASP C C 13 176.7 . . 1 . . . . . . . . 4027 1 1766 . 1 1 142 142 ASP CA C 13 53.7 . . 1 . . . . . . . . 4027 1 1767 . 1 1 142 142 ASP CB C 13 40.6 . . 1 . . . . . . . . 4027 1 1768 . 1 1 142 142 ASP N N 15 120.8 . . 1 . . . . . . . . 4027 1 1769 . 1 1 143 143 GLU H H 1 8.92 . . 1 . . . . . . . . 4027 1 1770 . 1 1 143 143 GLU HA H 1 4.06 . . 1 . . . . . . . . 4027 1 1771 . 1 1 143 143 GLU HB2 H 1 2.09 . . 1 . . . . . . . . 4027 1 1772 . 1 1 143 143 GLU HB3 H 1 2.09 . . 1 . . . . . . . . 4027 1 1773 . 1 1 143 143 GLU HG2 H 1 2.31 . . 1 . . . . . . . . 4027 1 1774 . 1 1 143 143 GLU HG3 H 1 2.31 . . 1 . . . . . . . . 4027 1 1775 . 1 1 143 143 GLU C C 13 177.5 . . 1 . . . . . . . . 4027 1 1776 . 1 1 143 143 GLU CA C 13 59.4 . . 1 . . . . . . . . 4027 1 1777 . 1 1 143 143 GLU CB C 13 29.2 . . 1 . . . . . . . . 4027 1 1778 . 1 1 143 143 GLU CG C 13 36.6 . . 1 . . . . . . . . 4027 1 1779 . 1 1 143 143 GLU N N 15 115.9 . . 1 . . . . . . . . 4027 1 1780 . 1 1 144 144 LYS H H 1 7.97 . . 1 . . . . . . . . 4027 1 1781 . 1 1 144 144 LYS HA H 1 4.51 . . 1 . . . . . . . . 4027 1 1782 . 1 1 144 144 LYS HB2 H 1 1.85 . . 1 . . . . . . . . 4027 1 1783 . 1 1 144 144 LYS HB3 H 1 1.85 . . 1 . . . . . . . . 4027 1 1784 . 1 1 144 144 LYS HG2 H 1 1.47 . . 1 . . . . . . . . 4027 1 1785 . 1 1 144 144 LYS HG3 H 1 1.47 . . 1 . . . . . . . . 4027 1 1786 . 1 1 144 144 LYS HD2 H 1 1.67 . . 1 . . . . . . . . 4027 1 1787 . 1 1 144 144 LYS HD3 H 1 1.67 . . 1 . . . . . . . . 4027 1 1788 . 1 1 144 144 LYS HE2 H 1 2.99 . . 1 . . . . . . . . 4027 1 1789 . 1 1 144 144 LYS HE3 H 1 2.99 . . 1 . . . . . . . . 4027 1 1790 . 1 1 144 144 LYS C C 13 175.8 . . 1 . . . . . . . . 4027 1 1791 . 1 1 144 144 LYS CA C 13 55.8 . . 1 . . . . . . . . 4027 1 1792 . 1 1 144 144 LYS CB C 13 34.4 . . 1 . . . . . . . . 4027 1 1793 . 1 1 144 144 LYS CG C 13 25.4 . . 1 . . . . . . . . 4027 1 1794 . 1 1 144 144 LYS CD C 13 28.8 . . 1 . . . . . . . . 4027 1 1795 . 1 1 144 144 LYS CE C 13 42.2 . . 1 . . . . . . . . 4027 1 1796 . 1 1 144 144 LYS N N 15 115.0 . . 1 . . . . . . . . 4027 1 1797 . 1 1 145 145 ASN H H 1 7.94 . . 1 . . . . . . . . 4027 1 1798 . 1 1 145 145 ASN HA H 1 5.08 . . 1 . . . . . . . . 4027 1 1799 . 1 1 145 145 ASN HB2 H 1 2.94 . . 2 . . . . . . . . 4027 1 1800 . 1 1 145 145 ASN HB3 H 1 2.08 . . 2 . . . . . . . . 4027 1 1801 . 1 1 145 145 ASN HD21 H 1 8.80 . . 2 . . . . . . . . 4027 1 1802 . 1 1 145 145 ASN HD22 H 1 6.42 . . 2 . . . . . . . . 4027 1 1803 . 1 1 145 145 ASN C C 13 173.8 . . 1 . . . . . . . . 4027 1 1804 . 1 1 145 145 ASN CA C 13 52.6 . . 1 . . . . . . . . 4027 1 1805 . 1 1 145 145 ASN CB C 13 41.2 . . 1 . . . . . . . . 4027 1 1806 . 1 1 145 145 ASN N N 15 121.2 . . 1 . . . . . . . . 4027 1 1807 . 1 1 145 145 ASN ND2 N 15 116.9 . . 1 . . . . . . . . 4027 1 1808 . 1 1 146 146 THR H H 1 8.63 . . 1 . . . . . . . . 4027 1 1809 . 1 1 146 146 THR HA H 1 4.59 . . 1 . . . . . . . . 4027 1 1810 . 1 1 146 146 THR HB H 1 4.59 . . 1 . . . . . . . . 4027 1 1811 . 1 1 146 146 THR HG21 H 1 1.17 . . 1 . . . . . . . . 4027 1 1812 . 1 1 146 146 THR HG22 H 1 1.17 . . 1 . . . . . . . . 4027 1 1813 . 1 1 146 146 THR HG23 H 1 1.17 . . 1 . . . . . . . . 4027 1 1814 . 1 1 146 146 THR C C 13 174.2 . . 1 . . . . . . . . 4027 1 1815 . 1 1 146 146 THR CA C 13 61.9 . . 1 . . . . . . . . 4027 1 1816 . 1 1 146 146 THR CB C 13 69.8 . . 1 . . . . . . . . 4027 1 1817 . 1 1 146 146 THR CG2 C 13 21.6 . . 1 . . . . . . . . 4027 1 1818 . 1 1 146 146 THR N N 15 108.6 . . 1 . . . . . . . . 4027 1 1819 . 1 1 147 147 ILE H H 1 6.74 . . 1 . . . . . . . . 4027 1 1820 . 1 1 147 147 ILE HA H 1 4.68 . . 1 . . . . . . . . 4027 1 1821 . 1 1 147 147 ILE HB H 1 1.52 . . 1 . . . . . . . . 4027 1 1822 . 1 1 147 147 ILE HG12 H 1 1.67 . . 2 . . . . . . . . 4027 1 1823 . 1 1 147 147 ILE HG13 H 1 1.13 . . 2 . . . . . . . . 4027 1 1824 . 1 1 147 147 ILE HG21 H 1 0.96 . . 1 . . . . . . . . 4027 1 1825 . 1 1 147 147 ILE HG22 H 1 0.96 . . 1 . . . . . . . . 4027 1 1826 . 1 1 147 147 ILE HG23 H 1 0.96 . . 1 . . . . . . . . 4027 1 1827 . 1 1 147 147 ILE HD11 H 1 0.93 . . 1 . . . . . . . . 4027 1 1828 . 1 1 147 147 ILE HD12 H 1 0.93 . . 1 . . . . . . . . 4027 1 1829 . 1 1 147 147 ILE HD13 H 1 0.93 . . 1 . . . . . . . . 4027 1 1830 . 1 1 147 147 ILE CA C 13 57.6 . . 1 . . . . . . . . 4027 1 1831 . 1 1 147 147 ILE CB C 13 41.7 . . 1 . . . . . . . . 4027 1 1832 . 1 1 147 147 ILE CG1 C 13 27.2 . . 1 . . . . . . . . 4027 1 1833 . 1 1 147 147 ILE CG2 C 13 18.0 . . 1 . . . . . . . . 4027 1 1834 . 1 1 147 147 ILE CD1 C 13 14.8 . . 1 . . . . . . . . 4027 1 1835 . 1 1 147 147 ILE N N 15 122.3 . . 1 . . . . . . . . 4027 1 1836 . 1 1 148 148 PRO HA H 1 4.48 . . 1 . . . . . . . . 4027 1 1837 . 1 1 148 148 PRO HB2 H 1 2.25 . . 2 . . . . . . . . 4027 1 1838 . 1 1 148 148 PRO HB3 H 1 1.92 . . 2 . . . . . . . . 4027 1 1839 . 1 1 148 148 PRO HG2 H 1 2.19 . . 2 . . . . . . . . 4027 1 1840 . 1 1 148 148 PRO HG3 H 1 1.90 . . 2 . . . . . . . . 4027 1 1841 . 1 1 148 148 PRO HD2 H 1 4.02 . . 2 . . . . . . . . 4027 1 1842 . 1 1 148 148 PRO HD3 H 1 3.71 . . 2 . . . . . . . . 4027 1 1843 . 1 1 148 148 PRO C C 13 173.7 . . 1 . . . . . . . . 4027 1 1844 . 1 1 148 148 PRO CA C 13 63.4 . . 1 . . . . . . . . 4027 1 1845 . 1 1 148 148 PRO CB C 13 31.5 . . 1 . . . . . . . . 4027 1 1846 . 1 1 148 148 PRO CG C 13 27.8 . . 1 . . . . . . . . 4027 1 1847 . 1 1 148 148 PRO CD C 13 52.0 . . 1 . . . . . . . . 4027 1 1848 . 1 1 149 149 HIS H H 1 8.16 . . 1 . . . . . . . . 4027 1 1849 . 1 1 149 149 HIS HA H 1 5.37 . . 1 . . . . . . . . 4027 1 1850 . 1 1 149 149 HIS HB2 H 1 2.66 . . 2 . . . . . . . . 4027 1 1851 . 1 1 149 149 HIS HB3 H 1 2.00 . . 2 . . . . . . . . 4027 1 1852 . 1 1 149 149 HIS C C 13 172.9 . . 1 . . . . . . . . 4027 1 1853 . 1 1 149 149 HIS CA C 13 54.7 . . 1 . . . . . . . . 4027 1 1854 . 1 1 149 149 HIS CB C 13 30.6 . . 1 . . . . . . . . 4027 1 1855 . 1 1 149 149 HIS N N 15 117.3 . . 1 . . . . . . . . 4027 1 1856 . 1 1 150 150 THR H H 1 8.25 . . 1 . . . . . . . . 4027 1 1857 . 1 1 150 150 THR HA H 1 4.37 . . 1 . . . . . . . . 4027 1 1858 . 1 1 150 150 THR HB H 1 3.57 . . 1 . . . . . . . . 4027 1 1859 . 1 1 150 150 THR HG21 H 1 0.92 . . 1 . . . . . . . . 4027 1 1860 . 1 1 150 150 THR HG22 H 1 0.92 . . 1 . . . . . . . . 4027 1 1861 . 1 1 150 150 THR HG23 H 1 0.92 . . 1 . . . . . . . . 4027 1 1862 . 1 1 150 150 THR C C 13 172.4 . . 1 . . . . . . . . 4027 1 1863 . 1 1 150 150 THR CA C 13 61.5 . . 1 . . . . . . . . 4027 1 1864 . 1 1 150 150 THR CB C 13 72.4 . . 1 . . . . . . . . 4027 1 1865 . 1 1 150 150 THR CG2 C 13 22.0 . . 1 . . . . . . . . 4027 1 1866 . 1 1 150 150 THR N N 15 116.4 . . 1 . . . . . . . . 4027 1 1867 . 1 1 151 151 PHE H H 1 9.26 . . 1 . . . . . . . . 4027 1 1868 . 1 1 151 151 PHE HA H 1 5.00 . . 1 . . . . . . . . 4027 1 1869 . 1 1 151 151 PHE HB2 H 1 2.96 . . 2 . . . . . . . . 4027 1 1870 . 1 1 151 151 PHE HB3 H 1 2.87 . . 2 . . . . . . . . 4027 1 1871 . 1 1 151 151 PHE HD1 H 1 6.82 . . 1 . . . . . . . . 4027 1 1872 . 1 1 151 151 PHE HD2 H 1 6.82 . . 1 . . . . . . . . 4027 1 1873 . 1 1 151 151 PHE HE1 H 1 7.04 . . 1 . . . . . . . . 4027 1 1874 . 1 1 151 151 PHE HE2 H 1 7.04 . . 1 . . . . . . . . 4027 1 1875 . 1 1 151 151 PHE HZ H 1 7.22 . . 1 . . . . . . . . 4027 1 1876 . 1 1 151 151 PHE C C 13 176.0 . . 1 . . . . . . . . 4027 1 1877 . 1 1 151 151 PHE CA C 13 57.2 . . 1 . . . . . . . . 4027 1 1878 . 1 1 151 151 PHE CB C 13 39.0 . . 1 . . . . . . . . 4027 1 1879 . 1 1 151 151 PHE N N 15 124.0 . . 1 . . . . . . . . 4027 1 1880 . 1 1 152 152 LEU H H 1 10.08 . . 1 . . . . . . . . 4027 1 1881 . 1 1 152 152 LEU HA H 1 5.36 . . 1 . . . . . . . . 4027 1 1882 . 1 1 152 152 LEU HB2 H 1 1.84 . . 2 . . . . . . . . 4027 1 1883 . 1 1 152 152 LEU HB3 H 1 1.45 . . 2 . . . . . . . . 4027 1 1884 . 1 1 152 152 LEU HG H 1 1.61 . . 1 . . . . . . . . 4027 1 1885 . 1 1 152 152 LEU HD11 H 1 0.95 . . 1 . . . . . . . . 4027 1 1886 . 1 1 152 152 LEU HD12 H 1 0.95 . . 1 . . . . . . . . 4027 1 1887 . 1 1 152 152 LEU HD13 H 1 0.95 . . 1 . . . . . . . . 4027 1 1888 . 1 1 152 152 LEU HD21 H 1 0.95 . . 1 . . . . . . . . 4027 1 1889 . 1 1 152 152 LEU HD22 H 1 0.95 . . 1 . . . . . . . . 4027 1 1890 . 1 1 152 152 LEU HD23 H 1 0.95 . . 1 . . . . . . . . 4027 1 1891 . 1 1 152 152 LEU C C 13 177.0 . . 1 . . . . . . . . 4027 1 1892 . 1 1 152 152 LEU CA C 13 54.1 . . 1 . . . . . . . . 4027 1 1893 . 1 1 152 152 LEU CB C 13 46.6 . . 1 . . . . . . . . 4027 1 1894 . 1 1 152 152 LEU CG C 13 27.3 . . 1 . . . . . . . . 4027 1 1895 . 1 1 152 152 LEU CD1 C 13 25.9 . . 2 . . . . . . . . 4027 1 1896 . 1 1 152 152 LEU CD2 C 13 24.5 . . 2 . . . . . . . . 4027 1 1897 . 1 1 152 152 LEU N N 15 127.5 . . 1 . . . . . . . . 4027 1 1898 . 1 1 153 153 HIS H H 1 8.62 . . 1 . . . . . . . . 4027 1 1899 . 1 1 153 153 HIS HA H 1 5.51 . . 1 . . . . . . . . 4027 1 1900 . 1 1 153 153 HIS HB2 H 1 3.30 . . 2 . . . . . . . . 4027 1 1901 . 1 1 153 153 HIS HB3 H 1 2.83 . . 2 . . . . . . . . 4027 1 1902 . 1 1 153 153 HIS C C 13 173.9 . . 1 . . . . . . . . 4027 1 1903 . 1 1 153 153 HIS CA C 13 53.6 . . 1 . . . . . . . . 4027 1 1904 . 1 1 153 153 HIS CB C 13 33.3 . . 1 . . . . . . . . 4027 1 1905 . 1 1 153 153 HIS N N 15 123.9 . . 1 . . . . . . . . 4027 1 1906 . 1 1 154 154 LEU H H 1 9.54 . . 1 . . . . . . . . 4027 1 1907 . 1 1 154 154 LEU HA H 1 5.46 . . 1 . . . . . . . . 4027 1 1908 . 1 1 154 154 LEU HB2 H 1 1.53 . . 2 . . . . . . . . 4027 1 1909 . 1 1 154 154 LEU HB3 H 1 1.28 . . 2 . . . . . . . . 4027 1 1910 . 1 1 154 154 LEU HG H 1 1.52 . . 1 . . . . . . . . 4027 1 1911 . 1 1 154 154 LEU HD11 H 1 0.76 . . 2 . . . . . . . . 4027 1 1912 . 1 1 154 154 LEU HD12 H 1 0.76 . . 2 . . . . . . . . 4027 1 1913 . 1 1 154 154 LEU HD13 H 1 0.76 . . 2 . . . . . . . . 4027 1 1914 . 1 1 154 154 LEU HD21 H 1 0.57 . . 2 . . . . . . . . 4027 1 1915 . 1 1 154 154 LEU HD22 H 1 0.57 . . 2 . . . . . . . . 4027 1 1916 . 1 1 154 154 LEU HD23 H 1 0.57 . . 2 . . . . . . . . 4027 1 1917 . 1 1 154 154 LEU C C 13 175.5 . . 1 . . . . . . . . 4027 1 1918 . 1 1 154 154 LEU CA C 13 53.3 . . 1 . . . . . . . . 4027 1 1919 . 1 1 154 154 LEU CB C 13 44.7 . . 1 . . . . . . . . 4027 1 1920 . 1 1 154 154 LEU CG C 13 28.6 . . 1 . . . . . . . . 4027 1 1921 . 1 1 154 154 LEU CD1 C 13 26.3 . . 2 . . . . . . . . 4027 1 1922 . 1 1 154 154 LEU CD2 C 13 26.9 . . 2 . . . . . . . . 4027 1 1923 . 1 1 154 154 LEU N N 15 128.6 . . 1 . . . . . . . . 4027 1 1924 . 1 1 155 155 ILE H H 1 9.34 . . 1 . . . . . . . . 4027 1 1925 . 1 1 155 155 ILE HA H 1 4.66 . . 1 . . . . . . . . 4027 1 1926 . 1 1 155 155 ILE HB H 1 1.85 . . 1 . . . . . . . . 4027 1 1927 . 1 1 155 155 ILE HG12 H 1 1.17 . . 2 . . . . . . . . 4027 1 1928 . 1 1 155 155 ILE HG13 H 1 0.88 . . 2 . . . . . . . . 4027 1 1929 . 1 1 155 155 ILE HG21 H 1 0.84 . . 1 . . . . . . . . 4027 1 1930 . 1 1 155 155 ILE HG22 H 1 0.84 . . 1 . . . . . . . . 4027 1 1931 . 1 1 155 155 ILE HG23 H 1 0.84 . . 1 . . . . . . . . 4027 1 1932 . 1 1 155 155 ILE HD11 H 1 0.64 . . 1 . . . . . . . . 4027 1 1933 . 1 1 155 155 ILE HD12 H 1 0.64 . . 1 . . . . . . . . 4027 1 1934 . 1 1 155 155 ILE HD13 H 1 0.64 . . 1 . . . . . . . . 4027 1 1935 . 1 1 155 155 ILE C C 13 176.0 . . 1 . . . . . . . . 4027 1 1936 . 1 1 155 155 ILE CA C 13 59.9 . . 1 . . . . . . . . 4027 1 1937 . 1 1 155 155 ILE CB C 13 40.8 . . 1 . . . . . . . . 4027 1 1938 . 1 1 155 155 ILE CG1 C 13 27.0 . . 1 . . . . . . . . 4027 1 1939 . 1 1 155 155 ILE CG2 C 13 17.7 . . 1 . . . . . . . . 4027 1 1940 . 1 1 155 155 ILE CD1 C 13 13.1 . . 1 . . . . . . . . 4027 1 1941 . 1 1 155 155 ILE N N 15 119.3 . . 1 . . . . . . . . 4027 1 1942 . 1 1 156 156 ARG H H 1 8.15 . . 1 . . . . . . . . 4027 1 1943 . 1 1 156 156 ARG HA H 1 3.44 . . 1 . . . . . . . . 4027 1 1944 . 1 1 156 156 ARG HB2 H 1 1.45 . . 1 . . . . . . . . 4027 1 1945 . 1 1 156 156 ARG HB3 H 1 1.45 . . 1 . . . . . . . . 4027 1 1946 . 1 1 156 156 ARG HG2 H 1 1.12 . . 2 . . . . . . . . 4027 1 1947 . 1 1 156 156 ARG HG3 H 1 0.94 . . 2 . . . . . . . . 4027 1 1948 . 1 1 156 156 ARG HD2 H 1 2.71 . . 1 . . . . . . . . 4027 1 1949 . 1 1 156 156 ARG HD3 H 1 2.71 . . 1 . . . . . . . . 4027 1 1950 . 1 1 156 156 ARG HE H 1 6.75 . . 1 . . . . . . . . 4027 1 1951 . 1 1 156 156 ARG C C 13 176.9 . . 1 . . . . . . . . 4027 1 1952 . 1 1 156 156 ARG CA C 13 58.2 . . 1 . . . . . . . . 4027 1 1953 . 1 1 156 156 ARG CB C 13 29.8 . . 1 . . . . . . . . 4027 1 1954 . 1 1 156 156 ARG CG C 13 26.8 . . 1 . . . . . . . . 4027 1 1955 . 1 1 156 156 ARG CD C 13 42.2 . . 1 . . . . . . . . 4027 1 1956 . 1 1 156 156 ARG N N 15 127.5 . . 1 . . . . . . . . 4027 1 1957 . 1 1 156 156 ARG NE N 15 81.6 . . 1 . . . . . . . . 4027 1 1958 . 1 1 157 157 LYS H H 1 7.86 . . 1 . . . . . . . . 4027 1 1959 . 1 1 157 157 LYS HA H 1 4.11 . . 1 . . . . . . . . 4027 1 1960 . 1 1 157 157 LYS HB2 H 1 1.70 . . 2 . . . . . . . . 4027 1 1961 . 1 1 157 157 LYS HB3 H 1 1.36 . . 2 . . . . . . . . 4027 1 1962 . 1 1 157 157 LYS HG2 H 1 1.37 . . 2 . . . . . . . . 4027 1 1963 . 1 1 157 157 LYS HG3 H 1 1.27 . . 2 . . . . . . . . 4027 1 1964 . 1 1 157 157 LYS HD2 H 1 1.59 . . 1 . . . . . . . . 4027 1 1965 . 1 1 157 157 LYS HD3 H 1 1.59 . . 1 . . . . . . . . 4027 1 1966 . 1 1 157 157 LYS HE2 H 1 2.90 . . 2 . . . . . . . . 4027 1 1967 . 1 1 157 157 LYS HE3 H 1 2.84 . . 2 . . . . . . . . 4027 1 1968 . 1 1 157 157 LYS C C 13 175.6 . . 1 . . . . . . . . 4027 1 1969 . 1 1 157 157 LYS CA C 13 57.4 . . 1 . . . . . . . . 4027 1 1970 . 1 1 157 157 LYS CB C 13 32.9 . . 1 . . . . . . . . 4027 1 1971 . 1 1 157 157 LYS CG C 13 25.8 . . 1 . . . . . . . . 4027 1 1972 . 1 1 157 157 LYS CD C 13 29.5 . . 1 . . . . . . . . 4027 1 1973 . 1 1 157 157 LYS CE C 13 42.0 . . 1 . . . . . . . . 4027 1 1974 . 1 1 157 157 LYS N N 15 126.4 . . 1 . . . . . . . . 4027 1 1975 . 1 1 158 158 LYS H H 1 8.00 . . 1 . . . . . . . . 4027 1 1976 . 1 1 158 158 LYS HA H 1 4.12 . . 1 . . . . . . . . 4027 1 1977 . 1 1 158 158 LYS HB2 H 1 1.77 . . 2 . . . . . . . . 4027 1 1978 . 1 1 158 158 LYS HB3 H 1 1.62 . . 2 . . . . . . . . 4027 1 1979 . 1 1 158 158 LYS HG2 H 1 1.32 . . 1 . . . . . . . . 4027 1 1980 . 1 1 158 158 LYS HG3 H 1 1.32 . . 1 . . . . . . . . 4027 1 1981 . 1 1 158 158 LYS HD2 H 1 1.63 . . 1 . . . . . . . . 4027 1 1982 . 1 1 158 158 LYS HD3 H 1 1.63 . . 1 . . . . . . . . 4027 1 1983 . 1 1 158 158 LYS HE2 H 1 2.96 . . 1 . . . . . . . . 4027 1 1984 . 1 1 158 158 LYS HE3 H 1 2.96 . . 1 . . . . . . . . 4027 1 1985 . 1 1 158 158 LYS CA C 13 57.3 . . 1 . . . . . . . . 4027 1 1986 . 1 1 158 158 LYS CB C 13 34.0 . . 1 . . . . . . . . 4027 1 1987 . 1 1 158 158 LYS CG C 13 24.7 . . 1 . . . . . . . . 4027 1 1988 . 1 1 158 158 LYS CD C 13 29.2 . . 1 . . . . . . . . 4027 1 1989 . 1 1 158 158 LYS CE C 13 42.2 . . 1 . . . . . . . . 4027 1 1990 . 1 1 158 158 LYS N N 15 129.2 . . 1 . . . . . . . . 4027 1 stop_ save_