data_5810 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N and 13C resonance assignment of staphostatin A, a specific Staphylococcus aureus cysteine proteinase inhibitor ; _BMRB_accession_number 5810 _BMRB_flat_file_name bmr5810.str _Entry_type original _Submission_date 2003-05-24 _Accession_date 2003-05-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dubin Grzegorz . . 2 Popowicz Grzegorz . . 3 Krajewski Marcin . . 4 Potempa Jan . . 5 Dubin Adam . . 6 Holak Tad A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 369 "13C chemical shifts" 140 "15N chemical shifts" 94 "coupling constants" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-12-18 original author . stop_ _Original_release_date 2003-12-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Novel Class of Cysteine Protease Inhibitors: Solution Structure of Staphostatin A from Staphylococcus aureus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14621990 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dubin Grzegorz . . 2 Krajewski Marcin . . 3 Popowicz Grzegorz . . 4 Stec-Niemczyk J. . . 5 Bochtler M. . . 6 Potempa Jan . . 7 Dubin Adam . . 8 Holak Tad A. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 42 _Journal_issue 46 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13449 _Page_last 13456 _Year 2003 _Details . loop_ _Keyword cystatin 'cysteine proteinase inhibitor' 'protease inhibitor' 'Staphopain A' 'Staphostatin A' 'Staphylococcus aureus' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Massimi I, Park E, Rice K, Muller-Esterl W, Sauder D, McGavin MJ. J Biol Chem. 41770-41777 (2002). ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12207024 _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_2 _Saveframe_category citation _Citation_full ; Rzychon, M., Sabat, A., Kosowska, K., Potampa, J. and Dubin, A. Mol. Microbiol. in press.(2003). ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_3 _Saveframe_category citation _Citation_full ; Rice, K., Peralta, R., Bast, D., Azavedo, J. and McGavin, M.J. Infect. Immun., 69, (2001) ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_ref_4 _Saveframe_category citation _Citation_full ; Coulter, S.N., Schwan, W.R., Ng, E.Y., Langhorne, M.H., Ritchie, H.D., Westbrock-Wadman, S., Hufnagle, W.O., Folger, K.R., Bayer, A.S. Stover, C.K. Mol. Microbiol., 30, (1998) ; _Citation_title . _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9791183 _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ save_JBNMR_citation _Saveframe_category citation _Citation_full . _Citation_title ; Letter to the Editor: 1H, 15N and 13C NMR Resonance Assignments of Staphostatin A, a Specific Staphylococcus aureus Cysteine Proteinase Inhibitor ; _Citation_status . _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dubin Grzegorz . . 2 Popowicz Grzegorz . . 3 Krajewski Marcin . . 4 Potempa Jan . . 5 Dubin Adam . . 6 Holak Tad A. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 28 _Journal_issue 3 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 295 _Page_last 296 _Year 2004 _Details . loop_ _Keyword cystatin 'cysteine proteinase inhibitor' 'protease inhibitor' 'Staphopain A' 'Staphostatin A' 'Staphylococcus aureus' stop_ save_ ################################## # Molecular system description # ################################## save_staphostatin_A _Saveframe_category molecular_system _Mol_system_name 'cysteine proteinase inhibitor' _Abbreviation_common 'staphostatin A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'staphostatin A' $ScpB stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function ; cysteine proteinase inhibitor inhibits Staphylococcus aureus staphopain A Staphylococcus epidermidis cysteine protease ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ScpB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Staphostatin A' _Abbreviation_common ScpB _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; GSMEQFELFSIDKFKCNSEA KYYLNIIEGEWHPQDLNDSP LKFILSTSDDSDYICKYINT EHKQLTLYNKNNSSIVIEIF IPNDNKILLTIMNTEALGTS PRMTFIKHK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 GLU 5 GLN 6 PHE 7 GLU 8 LEU 9 PHE 10 SER 11 ILE 12 ASP 13 LYS 14 PHE 15 LYS 16 CYS 17 ASN 18 SER 19 GLU 20 ALA 21 LYS 22 TYR 23 TYR 24 LEU 25 ASN 26 ILE 27 ILE 28 GLU 29 GLY 30 GLU 31 TRP 32 HIS 33 PRO 34 GLN 35 ASP 36 LEU 37 ASN 38 ASP 39 SER 40 PRO 41 LEU 42 LYS 43 PHE 44 ILE 45 LEU 46 SER 47 THR 48 SER 49 ASP 50 ASP 51 SER 52 ASP 53 TYR 54 ILE 55 CYS 56 LYS 57 TYR 58 ILE 59 ASN 60 THR 61 GLU 62 HIS 63 LYS 64 GLN 65 LEU 66 THR 67 LEU 68 TYR 69 ASN 70 LYS 71 ASN 72 ASN 73 SER 74 SER 75 ILE 76 VAL 77 ILE 78 GLU 79 ILE 80 PHE 81 ILE 82 PRO 83 ASN 84 ASP 85 ASN 86 LYS 87 ILE 88 LEU 89 LEU 90 THR 91 ILE 92 MET 93 ASN 94 THR 95 GLU 96 ALA 97 LEU 98 GLY 99 THR 100 SER 101 PRO 102 ARG 103 MET 104 THR 105 PHE 106 ILE 107 LYS 108 HIS 109 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1OH1 "Solution Structure Of Staphostatin A Form Staphylococcus Aureus Confirms The Discovery Of A Novel Class Of Cysteine Proteinase " 100.00 109 100.00 100.00 8.08e-73 DBJ BAB42996 "hypothetical protein [Staphylococcus aureus subsp. aureus N315]" 98.17 108 99.07 99.07 2.07e-70 DBJ BAB58072 "hypothetical protein [Staphylococcus aureus subsp. aureus Mu50]" 98.17 108 99.07 99.07 2.07e-70 DBJ BAB95716 "hypothetical protein [Staphylococcus aureus subsp. aureus MW2]" 98.17 108 99.07 99.07 2.46e-70 DBJ BAF68120 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus str. Newman]" 98.17 108 99.07 99.07 2.07e-70 DBJ BAF78778 "hypothetical protein SAHV_1895 [Staphylococcus aureus subsp. aureus Mu3]" 98.17 108 99.07 99.07 2.07e-70 EMBL CAG40987 "hypothetical protein SAR2002 [Staphylococcus aureus subsp. aureus MRSA252]" 98.17 107 100.00 100.00 2.91e-71 EMBL CAG43638 "hypothetical protein SAS1833 [Staphylococcus aureus subsp. aureus MSSA476]" 98.17 108 99.07 99.07 2.46e-70 EMBL CAI81535 "hypothetical protein SAB1846 [Staphylococcus aureus RF122]" 98.17 108 98.13 98.13 2.16e-69 EMBL CAQ50392 "staphostatin A superfamily [Staphylococcus aureus subsp. aureus ST398]" 98.17 107 99.07 99.07 1.68e-70 EMBL CCG16528 "hypothetical protein SAEMRSA15_18170 [Staphylococcus aureus subsp. aureus HO 5096 0412]" 98.17 108 99.07 99.07 2.07e-70 GB AAW36941 "hypothetical protein SACOL1971 [Staphylococcus aureus subsp. aureus COL]" 98.17 108 99.07 99.07 2.07e-70 GB ABD31177 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus NCTC 8325]" 98.17 108 99.07 99.07 2.07e-70 GB ABQ49750 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus JH9]" 98.17 108 99.07 99.07 2.07e-70 GB ABR52833 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus JH1]" 98.17 108 99.07 99.07 2.07e-70 GB ABX29913 "hypothetical protein USA300HOU_1911 [Staphylococcus aureus subsp. aureus USA300_TCH1516]" 98.17 108 99.07 99.07 2.07e-70 REF NP_372434 "hypothetical protein SAV1910 [Staphylococcus aureus subsp. aureus Mu50]" 98.17 108 99.07 99.07 2.07e-70 REF NP_375017 "hypothetical protein SA1726 [Staphylococcus aureus subsp. aureus N315]" 98.17 108 99.07 99.07 2.07e-70 REF NP_646668 "hypothetical protein MW1851 [Staphylococcus aureus subsp. aureus MW2]" 98.17 108 99.07 99.07 2.46e-70 REF WP_000434530 "staphostatin A [Staphylococcus aureus]" 98.17 108 99.07 100.00 1.79e-70 REF WP_000434531 "staphostatin A [Staphylococcus aureus]" 98.17 107 99.07 99.07 2.60e-70 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Fraction _Gene_mnemonic $ScpB 'S. aureus' 1280 Eubacteria . Staphylococcus aureus V8 intracellular scpB stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $ScpB 'recombinant technology' 'E. coli' Escherichia coli 'BL21 Star' (DE3)pLysS plasmid pGEX-5T stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ScpB . mM 0.8 1.2 [U-15N] stop_ save_ save_sample2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ScpB 0.7 mM '[U-13C; U-15N]' stop_ save_ save_sample3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ScpB . mM 0.8 1.3 . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label . save_ ####################### # Sample conditions # ####################### save_condition_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.1 n/a temperature 300 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_chemical_shift_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample1 stop_ _Sample_conditions_label $condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'staphostatin A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 3 MET CA C 56.944 0.1 1 2 . 3 MET CB C 33.205 0.1 1 3 . 4 GLU CA C 58.024 0.1 1 4 . 4 GLU CB C 30.869 0.1 1 5 . 4 GLU H H 8.371 0.02 1 6 . 4 GLU HA H 4.189 0.02 1 7 . 4 GLU HB2 H 1.872 0.05 2 8 . 4 GLU HB3 H 1.957 0.05 2 9 . 4 GLU HG2 H 2.201 0.05 1 10 . 4 GLU N N 122.0 0.05 1 11 . 5 GLN CA C 56.754 0.1 1 12 . 5 GLN CB C 30.169 0.1 1 13 . 5 GLN H H 8.122 0.02 1 14 . 5 GLN HA H 4.279 0.02 1 15 . 5 GLN HB2 H 1.873 0.05 2 16 . 5 GLN HB3 H 1.742 0.05 2 17 . 5 GLN HG2 H 2.203 0.05 1 18 . 5 GLN N N 121.327 0.05 1 19 . 6 PHE CA C 58.449 0.1 1 20 . 6 PHE CB C 42.024 0.1 1 21 . 6 PHE H H 7.905 0.02 1 22 . 6 PHE HA H 4.407 0.02 1 23 . 6 PHE HB2 H 2.651 0.05 2 24 . 6 PHE HB3 H 2.751 0.05 2 25 . 6 PHE N N 119.62 0.05 1 26 . 7 GLU H H 8.447 0.02 1 27 . 7 GLU HA H 4.296 0.02 1 28 . 7 GLU HG2 H 2.066 0.05 1 29 . 7 GLU N N 123.432 0.05 1 30 . 8 LEU H H 8.104 0.02 1 31 . 8 LEU HA H 4.796 0.02 1 32 . 8 LEU HB2 H 0.819 0.05 1 33 . 8 LEU HD1 H 1.506 0.05 2 34 . 8 LEU HD2 H 1.428 0.05 2 35 . 8 LEU N N 126.548 0.05 1 36 . 9 PHE H H 8.81 0.02 1 37 . 9 PHE HA H 4.696 0.02 1 38 . 9 PHE HB2 H 2.168 0.05 2 39 . 9 PHE HB3 H 2.651 0.05 2 40 . 9 PHE HD1 H 6.185 0.05 1 41 . 9 PHE HE1 H 6.817 0.05 1 42 . 9 PHE HZ H 6.907 0.05 1 43 . 9 PHE N N 126.067 0.05 1 44 . 10 SER H H 9.419 0.02 1 45 . 10 SER HA H 5.385 0.02 1 46 . 10 SER HB2 H 3.891 0.05 2 47 . 10 SER N N 121.009 0.05 1 48 . 11 ILE H H 9.393 0.02 1 49 . 11 ILE HA H 4.535 0.02 1 50 . 11 ILE HD1 H 0.691 0.05 1 51 . 11 ILE HG2 H 1.719 0.05 1 52 . 11 ILE N N 129.0 0.05 1 53 . 12 ASP CA C 54.462 0.1 1 54 . 12 ASP CB C 41.890 0.1 1 55 . 12 ASP H H 8.597 0.02 1 56 . 12 ASP HA H 4.437 0.02 1 57 . 12 ASP HB2 H 2.504 0.05 2 58 . 12 ASP HB3 H 3.116 0.05 2 59 . 12 ASP N N 127.756 0.05 1 60 . 13 LYS CA C 59.698 0.1 1 61 . 13 LYS CB C 33.598 0.1 1 62 . 13 LYS H H 8.456 0.02 1 63 . 13 LYS HA H 3.761 0.02 1 64 . 13 LYS N N 127.758 0.05 1 65 . 14 PHE CA C 60.536 0.1 1 66 . 14 PHE CB C 39.214 0.1 1 67 . 14 PHE H H 8.567 0.02 1 68 . 14 PHE HB2 H 3.124 0.05 2 69 . 14 PHE HB3 H 3.304 0.05 2 70 . 14 PHE HD1 H 7.426 0.05 1 71 . 14 PHE HE1 H 7.363 0.05 1 72 . 14 PHE HZ H 7.335 0.05 1 73 . 14 PHE N N 118.896 0.05 1 74 . 15 LYS CA C 56.606 0.1 1 75 . 15 LYS CB C 33.406 0.1 1 76 . 15 LYS H H 7.751 0.02 1 77 . 15 LYS HA H 4.485 0.02 1 78 . 15 LYS N N 120.755 0.05 1 79 . 16 CYS H H 7.174 0.02 1 80 . 16 CYS HA H 4.79 0.02 1 81 . 16 CYS N N 119.319 0.05 1 82 . 20 ALA CA C 54.838 0.1 1 83 . 20 ALA CB C 20.288 0.1 1 84 . 20 ALA H H 8.124 0.02 1 85 . 20 ALA HA H 4.175 0.02 1 86 . 20 ALA HB H 1.508 0.05 1 87 . 20 ALA N N 120.446 0.05 1 88 . 21 LYS CA C 61.830 0.1 1 89 . 21 LYS CB C 32.903 0.1 1 90 . 21 LYS H H 7.941 0.02 1 91 . 21 LYS HA H 3.681 0.02 1 92 . 21 LYS HB2 H 1.841 0.05 2 93 . 21 LYS HB3 H 1.943 0.05 2 94 . 21 LYS HD2 H 1.324 0.05 1 95 . 21 LYS HE2 H 1.651 0.05 2 96 . 21 LYS HE3 H 2.951 0.05 2 97 . 21 LYS HG2 H 1.516 0.05 1 98 . 21 LYS N N 119.412 0.05 1 99 . 22 TYR CA C 62.527 0.1 1 100 . 22 TYR CB C 39.091 0.1 1 101 . 22 TYR H H 7.782 0.02 1 102 . 22 TYR HA H 4.075 0.02 1 103 . 22 TYR HB2 H 2.711 0.05 2 104 . 22 TYR HB3 H 3.056 0.05 2 105 . 22 TYR HD1 H 6.557 0.05 1 106 . 22 TYR HE1 H 6.675 0.05 1 107 . 22 TYR N N 143.853 0.05 1 108 . 23 TYR CA C 60.929 0.1 1 109 . 23 TYR CB C 38.529 0.1 1 110 . 23 TYR H H 7.297 0.02 1 111 . 23 TYR HA H 4.103 0.02 1 112 . 23 TYR HB2 H 2.847 0.05 1 113 . 23 TYR HD1 H 6.987 0.05 1 114 . 23 TYR HE1 H 6.84 0.05 1 115 . 23 TYR N N 117.664 0.05 1 116 . 24 LEU CA C 58.800 0.1 1 117 . 24 LEU H H 8.524 0.02 1 118 . 24 LEU HA H 3.807 0.02 1 119 . 24 LEU HB2 H 1.867 0.05 2 120 . 24 LEU HB3 H 1.725 0.05 2 121 . 24 LEU HD1 H 0.794 0.05 2 122 . 24 LEU HD2 H 0.683 0.05 2 123 . 24 LEU HG H 1.421 0.05 1 124 . 24 LEU N N 120.995 0.05 1 125 . 25 ASN CA C 56.597 0.1 1 126 . 25 ASN CB C 39.124 0.1 1 127 . 25 ASN H H 7.726 0.02 1 128 . 25 ASN HA H 4.411 0.02 1 129 . 25 ASN N N 115.564 0.05 1 130 . 26 ILE H H 7.143 0.02 1 131 . 26 ILE HA H 3.807 0.02 1 132 . 26 ILE HB H 1.934 0.05 1 133 . 26 ILE HD1 H 0.594 0.05 1 134 . 26 ILE HG2 H 0.949 0.05 1 135 . 26 ILE N N 120.049 0.05 1 136 . 27 ILE CA C 64.610 0.1 1 137 . 27 ILE CB C 38.403 0.1 1 138 . 27 ILE H H 7.699 0.02 1 139 . 27 ILE HA H 4.362 0.02 1 140 . 27 ILE HB H 1.249 0.05 1 141 . 27 ILE HD1 H -0.221 0.05 1 142 . 27 ILE HG12 H 1.058 0.05 2 143 . 27 ILE HG13 H 0.819 0.05 2 144 . 27 ILE HG2 H 0.356 0.05 1 145 . 27 ILE N N 112.772 0.05 1 146 . 28 GLU CA C 60.059 0.1 1 147 . 28 GLU CB C 29.885 0.1 1 148 . 28 GLU H H 7.537 0.02 1 149 . 28 GLU HA H 3.745 0.02 1 150 . 28 GLU N N 122.64 0.05 1 151 . 29 GLY H H 8.85 0.02 1 152 . 29 GLY HA2 H 4.67 0.02 1 153 . 29 GLY HA3 H 3.793 0.05 1 154 . 29 GLY N N 115.814 0.05 1 155 . 30 GLU CA C 56.987 0.1 1 156 . 30 GLU CB C 32.988 0.1 1 157 . 30 GLU H H 8.337 0.02 1 158 . 30 GLU HA H 4.941 0.02 1 159 . 30 GLU N N 120.353 0.05 1 160 . 31 TRP CA C 57.968 0.1 1 161 . 31 TRP CB C 33.601 0.1 1 162 . 31 TRP H H 9.332 0.02 1 163 . 31 TRP HA H 4.715 0.02 1 164 . 31 TRP HB2 H 2.74 0.05 2 165 . 31 TRP HB3 H 3.326 0.05 2 166 . 31 TRP HD1 H 7.288 0.05 2 167 . 31 TRP HE1 H 11.058 0.05 1 168 . 31 TRP HH2 H 6.093 0.05 1 169 . 31 TRP HZ2 H 7.125 0.05 1 170 . 31 TRP N N 124.3 0.05 1 171 . 32 HIS H H 9.706 0.02 1 172 . 32 HIS HA H 5.311 0.02 1 173 . 32 HIS HB2 H 2.996 0.05 2 174 . 32 HIS HB3 H 3.271 0.05 2 175 . 32 HIS N N 123.32 0.05 1 176 . 33 PRO CA C 63.676 0.1 1 177 . 33 PRO CB C 33.367 0.1 1 178 . 34 GLN CA C 58.902 0.1 1 179 . 34 GLN CB C 31.024 0.1 1 180 . 34 GLN H H 7.93 0.02 1 181 . 34 GLN HA H 4.116 0.02 1 182 . 34 GLN N N 121.076 0.05 1 183 . 35 ASP H H 8.42 0.02 1 184 . 35 ASP HA H 4.682 0.02 1 185 . 35 ASP HB2 H 2.454 0.05 2 186 . 35 ASP HB3 H 3.042 0.05 2 187 . 35 ASP N N 120.011 0.05 1 188 . 36 LEU CA C 57.952 0.1 1 189 . 36 LEU H H 8.202 0.02 1 190 . 36 LEU HA H 4.119 0.02 1 191 . 36 LEU HD1 H 1.74 0.05 2 192 . 36 LEU HD2 H 0.936 0.05 2 193 . 36 LEU N N 123.89 0.05 1 194 . 37 ASN CA C 55.569 0.1 1 195 . 37 ASN CB C 40.038 0.1 1 196 . 37 ASN H H 8.663 0.02 1 197 . 37 ASN HA H 4.625 0.02 1 198 . 37 ASN HD21 H 8.095 0.05 2 199 . 37 ASN HD22 H 6.957 0.05 2 200 . 37 ASN N N 117.761 0.05 1 201 . 38 ASP CA C 55.189 0.1 1 202 . 38 ASP CB C 43.165 0.1 1 203 . 38 ASP H H 7.914 0.02 1 204 . 38 ASP HA H 4.901 0.02 1 205 . 38 ASP N N 121.953 0.05 1 206 . 39 SER H H 8.473 0.02 1 207 . 39 SER HA H 4.903 0.02 1 208 . 39 SER HB2 H 3.814 0.05 2 209 . 39 SER HB3 H 4.074 0.05 2 210 . 39 SER N N 116.795 0.05 1 211 . 41 LEU CA C 54.446 0.1 1 212 . 41 LEU CB C 46.980 0.1 1 213 . 41 LEU H H 8.699 0.02 1 214 . 41 LEU HA H 5.334 0.02 1 215 . 41 LEU HB2 H 1.168 0.05 1 216 . 41 LEU HD1 H 0.238 0.05 2 217 . 41 LEU HD2 H -0.168 0.05 2 218 . 41 LEU HG H 1.171 0.05 1 219 . 41 LEU N N 118.92 0.05 1 220 . 42 LYS H H 8.586 0.02 1 221 . 42 LYS HA H 5.241 0.02 1 222 . 42 LYS N N 122.192 0.05 1 223 . 43 PHE CA C 58.286 0.1 1 224 . 43 PHE CB C 41.662 0.1 1 225 . 43 PHE H H 9.036 0.02 1 226 . 43 PHE HA H 5.521 0.02 1 227 . 43 PHE HB2 H 2.506 0.05 2 228 . 43 PHE HB3 H 3.42 0.05 2 229 . 43 PHE HD1 H 6.804 0.05 1 230 . 43 PHE HE1 H 7.176 0.05 1 231 . 43 PHE HZ H 7.648 0.05 1 232 . 43 PHE N N 124.21 0.05 1 233 . 44 ILE CA C 60.777 0.1 1 234 . 44 ILE CB C 42.913 0.1 1 235 . 44 ILE H H 8.951 0.02 1 236 . 44 ILE HA H 4.635 0.02 1 237 . 44 ILE N N 123.757 0.05 1 238 . 45 LEU CA C 54.615 0.1 1 239 . 45 LEU CB C 41.493 0.1 1 240 . 45 LEU H H 9.241 0.02 1 241 . 45 LEU HA H 4.913 0.02 1 242 . 45 LEU HB2 H 2.008 0.05 1 243 . 45 LEU HD2 H 1.165 0.05 2 244 . 45 LEU HD1 H 1.61 0.05 2 245 . 45 LEU N N 127.885 0.05 1 246 . 46 SER H H 9.165 0.02 1 247 . 46 SER HA H 4.874 0.02 1 248 . 46 SER HB2 H 3.616 0.05 2 249 . 46 SER HB3 H 3.842 0.05 2 250 . 46 SER N N 122.211 0.05 1 251 . 47 THR H H 8.437 0.02 1 252 . 47 THR HA H 4.543 0.02 1 253 . 47 THR N N 111.195 0.05 1 254 . 49 ASP CA C 56.970 0.1 1 255 . 49 ASP CB C 41.493 0.1 1 256 . 50 ASP CA C 54.609 0.1 1 257 . 50 ASP CB C 44.820 0.1 1 258 . 50 ASP H H 7.487 0.02 1 259 . 50 ASP HA H 4.808 0.02 1 260 . 50 ASP HB2 H 2.483 0.05 2 261 . 50 ASP HB3 H 2.675 0.05 2 262 . 50 ASP N N 119.208 0.05 1 263 . 51 SER CA C 58.809 0.1 1 264 . 51 SER CB C 44.830 0.1 1 265 . 51 SER H H 7.381 0.02 1 266 . 51 SER HA H 4.625 0.02 1 267 . 51 SER HB2 H 3.639 0.05 2 268 . 51 SER HB3 H 3.763 0.05 2 269 . 51 SER N N 113.4 0.05 1 270 . 52 ASP CA C 56.428 0.1 1 271 . 52 ASP CB C 44.712 0.1 1 272 . 52 ASP H H 8.318 0.02 1 273 . 52 ASP HA H 4.775 0.02 1 274 . 52 ASP HB2 H 2.373 0.05 2 275 . 52 ASP HB3 H 2.723 0.05 2 276 . 52 ASP N N 120.543 0.05 1 277 . 53 TYR CA C 59.264 0.1 1 278 . 53 TYR CB C 43.192 0.1 1 279 . 53 TYR H H 8.646 0.02 1 280 . 53 TYR HA H 5.303 0.02 1 281 . 53 TYR HB2 H 2.751 0.05 2 282 . 53 TYR HB3 H 2.876 0.05 2 283 . 53 TYR HD1 H 7.056 0.05 1 284 . 53 TYR HE1 H 6.926 0.05 1 285 . 53 TYR N N 117.866 0.05 1 286 . 54 ILE H H 8.855 0.02 1 287 . 54 ILE HA H 4.517 0.02 1 288 . 54 ILE N N 117.943 0.05 1 289 . 56 LYS H H 9.322 0.02 1 290 . 56 LYS HA H 4.423 0.02 1 291 . 56 LYS N N 127.171 0.05 1 292 . 57 TYR CA C 57.825 0.1 1 293 . 57 TYR CB C 42.460 0.1 1 294 . 57 TYR H H 7.641 0.02 1 295 . 57 TYR HA H 4.915 0.02 1 296 . 57 TYR HB2 H 2.976 0.05 2 297 . 57 TYR HB3 H 3.936 0.05 2 298 . 57 TYR HD1 H 7.054 0.05 1 299 . 57 TYR HE1 H 6.791 0.05 1 300 . 57 TYR N N 117.006 0.05 1 301 . 58 ILE CA C 59.792 0.1 1 302 . 58 ILE CB C 42.099 0.1 1 303 . 58 ILE H H 8.077 0.02 1 304 . 58 ILE HA H 4.831 0.02 1 305 . 58 ILE HB H 1.096 0.05 1 306 . 58 ILE HD1 H 0.884 0.05 1 307 . 58 ILE HG12 H 1.332 0.05 2 308 . 58 ILE HG13 H 1.725 0.05 2 309 . 58 ILE N N 122.758 0.05 1 310 . 59 ASN H H 8.759 0.02 1 311 . 59 ASN HA H 4.932 0.02 1 312 . 59 ASN HB2 H 2.621 0.05 2 313 . 59 ASN HB3 H 2.935 0.05 2 314 . 59 ASN HD21 H 7.605 0.05 2 315 . 59 ASN HD22 H 7.152 0.05 2 316 . 59 ASN N N 125.026 0.05 1 317 . 60 THR CA C 65.826 0.1 1 318 . 60 THR CB C 69.850 0.1 1 319 . 61 GLU CA C 60.323 0.1 1 320 . 61 GLU CB C 29.561 0.1 1 321 . 61 GLU H H 8.321 0.02 1 322 . 61 GLU HA H 4.06 0.02 1 323 . 61 GLU N N 125.134 0.05 1 324 . 62 HIS CA C 56.305 0.1 1 325 . 62 HIS CB C 31.976 0.1 1 326 . 62 HIS H H 7.662 0.02 1 327 . 62 HIS HA H 4.689 0.02 1 328 . 62 HIS HB2 H 2.632 0.05 2 329 . 62 HIS HB3 H 3.377 0.05 2 330 . 62 HIS N N 116.586 0.05 1 331 . 63 LYS CA C 57.760 0.1 1 332 . 63 LYS CB C 29.689 0.1 1 333 . 63 LYS H H 7.741 0.02 1 334 . 63 LYS HA H 3.867 0.02 1 335 . 63 LYS N N 118.183 0.05 1 336 . 64 GLN CA C 54.890 0.1 1 337 . 64 GLN CB C 33.879 0.1 1 338 . 64 GLN H H 7.848 0.02 1 339 . 64 GLN HA H 5.217 0.02 1 340 . 64 GLN HB2 H 1.657 0.05 2 341 . 64 GLN HB3 H 1.839 0.05 2 342 . 64 GLN HE21 H 6.711 0.05 2 343 . 64 GLN HE22 H 6.597 0.05 2 344 . 64 GLN N N 117.567 0.05 1 345 . 65 LEU CA C 54.685 0.1 1 346 . 65 LEU CB C 47.343 0.1 1 347 . 65 LEU H H 9.143 0.02 1 348 . 65 LEU HA H 4.865 0.02 1 349 . 65 LEU N N 129.376 0.05 1 350 . 66 THR CA C 62.207 0.1 1 351 . 66 THR CB C 55.321 0.1 1 352 . 66 THR H H 8.96 0.02 1 353 . 66 THR HA H 5.514 0.02 1 354 . 66 THR N N 121.971 0.05 1 355 . 67 LEU CA C 54.091 0.1 1 356 . 67 LEU CB C 46.495 0.1 1 357 . 67 LEU H H 9.658 0.02 1 358 . 67 LEU HA H 5.463 0.02 1 359 . 67 LEU N N 127.076 0.05 1 360 . 68 TYR CA C 56.682 0.1 1 361 . 68 TYR CB C 42.673 0.1 1 362 . 68 TYR H H 9.009 0.02 1 363 . 68 TYR HA H 5.705 0.02 1 364 . 68 TYR HB2 H 2.948 0.05 2 365 . 68 TYR HB3 H 3.099 0.05 2 366 . 68 TYR HD1 H 6.971 0.05 1 367 . 68 TYR HE1 H 6.739 0.05 1 368 . 68 TYR N N 119.106 0.05 1 369 . 69 ASN CA C 54.370 0.1 1 370 . 69 ASN CB C 41.066 0.1 1 371 . 69 ASN H H 8.496 0.02 1 372 . 69 ASN HA H 4.213 0.02 1 373 . 69 ASN HB2 H 2.261 0.05 2 374 . 69 ASN HB3 H 3.598 0.05 2 375 . 69 ASN HD21 H 7.362 0.05 2 376 . 69 ASN HD22 H 6.246 0.05 2 377 . 69 ASN N N 123.256 0.05 1 378 . 70 LYS CA C 60.079 0.1 1 379 . 70 LYS CB C 33.631 0.1 1 380 . 70 LYS H H 8.902 0.02 1 381 . 70 LYS HA H 3.864 0.02 1 382 . 70 LYS N N 127.076 0.05 1 383 . 71 ASN CA C 54.850 0.1 1 384 . 71 ASN CB C 40.667 0.1 1 385 . 71 ASN H H 8.448 0.02 1 386 . 71 ASN HA H 4.743 0.02 1 387 . 71 ASN HB2 H 2.672 0.05 2 388 . 71 ASN HB3 H 2.824 0.05 2 389 . 71 ASN HD21 H 7.764 0.05 2 390 . 71 ASN HD22 H 7.141 0.05 2 391 . 71 ASN N N 116.574 0.05 1 392 . 72 ASN CA C 53.859 0.1 1 393 . 72 ASN CB C 38.676 0.1 1 394 . 72 ASN H H 7.624 0.02 1 395 . 72 ASN HA H 4.707 0.02 1 396 . 72 ASN N N 118.56 0.05 1 397 . 73 SER CA C 61.559 0.1 1 398 . 73 SER CB C 64.437 0.1 1 399 . 73 SER H H 8.833 0.02 1 400 . 73 SER N N 120.23 0.05 1 401 . 74 SER CA C 60.950 0.1 1 402 . 74 SER CB C 64.885 0.1 1 403 . 74 SER H H 8.054 0.02 1 404 . 74 SER HA H 4.512 0.02 1 405 . 74 SER HB2 H 3.971 0.05 2 406 . 74 SER HB3 H 4.02 0.05 2 407 . 74 SER N N 116.899 0.05 1 408 . 75 ILE H H 7.771 0.02 1 409 . 75 ILE HA H 4.808 0.02 1 410 . 75 ILE N N 122.434 0.05 1 411 . 76 VAL CA C 61.990 0.1 1 412 . 76 VAL CB C 36.957 0.1 1 413 . 76 VAL H H 8.43 0.02 1 414 . 76 VAL HA H 4.867 0.02 1 415 . 76 VAL HG1 H 0.93 0.05 2 416 . 76 VAL HG2 H 0.842 0.05 2 417 . 76 VAL N N 128.369 0.05 1 418 . 77 ILE H H 8.938 0.02 1 419 . 77 ILE HA H 4.902 0.02 1 420 . 77 ILE N N 125.715 0.05 1 421 . 78 GLU CA C 56.473 0.1 1 422 . 78 GLU CB C 33.175 0.1 1 423 . 78 GLU H H 8.912 0.02 1 424 . 78 GLU HA H 4.885 0.02 1 425 . 78 GLU N N 128.253 0.05 1 426 . 79 ILE CA C 61.803 0.1 1 427 . 79 ILE CB C 41.419 0.1 1 428 . 79 ILE H H 8.986 0.02 1 429 . 79 ILE HA H 4.718 0.02 1 430 . 79 ILE HB H 1.395 0.05 1 431 . 79 ILE HD1 H 0.479 0.05 1 432 . 79 ILE HG12 H 1.638 0.05 1 433 . 79 ILE HG2 H 0.213 0.05 1 434 . 79 ILE N N 126.7 0.05 1 435 . 80 PHE CA C 56.785 0.1 1 436 . 80 PHE CB C 42.138 0.1 1 437 . 80 PHE H H 9.371 0.02 1 438 . 80 PHE HA H 5.502 0.02 1 439 . 80 PHE HB2 H 3.051 0.05 2 440 . 80 PHE HB3 H 3.104 0.05 2 441 . 80 PHE HD1 H 7.313 0.05 1 442 . 80 PHE HE1 H 7.257 0.05 1 443 . 80 PHE HZ H 7.209 0.05 1 444 . 80 PHE N N 128.436 0.05 1 445 . 81 ILE H H 8.55 0.02 1 446 . 81 ILE HA H 4.737 0.02 1 447 . 81 ILE HB H 0.829 0.05 1 448 . 81 ILE HD1 H 0.378 0.05 1 449 . 81 ILE HG12 H 1.584 0.05 1 450 . 81 ILE HG2 H 0.595 0.05 1 451 . 81 ILE N N 124.229 0.05 1 452 . 83 ASN H H 7.87 0.02 1 453 . 83 ASN HA H 4.696 0.02 1 454 . 83 ASN HB3 H 3.121 0.05 2 455 . 83 ASN HB2 H 2.954 0.05 2 456 . 83 ASN N N 113.377 0.05 1 457 . 84 ASP H H 8.223 0.02 1 458 . 84 ASP HA H 4.334 0.02 1 459 . 84 ASP N N 114.7 0.05 1 460 . 85 ASN CA C 53.834 0.1 1 461 . 85 ASN CB C 41.714 0.1 1 462 . 85 ASN H H 8.532 0.02 1 463 . 85 ASN HA H 5.019 0.02 1 464 . 85 ASN HB2 H 2.761 0.05 2 465 . 85 ASN HB3 H 2.965 0.05 2 466 . 85 ASN N N 114.425 0.05 1 467 . 86 LYS H H 7.785 0.02 1 468 . 86 LYS HA H 5.602 0.02 1 469 . 86 LYS N N 125.597 0.05 1 470 . 87 ILE CA C 60.167 0.1 1 471 . 87 ILE CB C 42.914 0.1 1 472 . 87 ILE H H 8.437 0.02 1 473 . 87 ILE HA H 5.231 0.02 1 474 . 87 ILE HB H 1.414 0.05 1 475 . 87 ILE HD1 H -0.521 0.05 1 476 . 87 ILE HG12 H 0.216 0.05 1 477 . 87 ILE HG2 H 0.959 0.05 1 478 . 87 ILE N N 115.18 0.05 1 479 . 88 LEU HA H 5.541 0.02 1 480 . 89 LEU CA C 55.562 0.1 1 481 . 89 LEU CB C 48.182 0.1 1 482 . 89 LEU H H 9.669 0.02 1 483 . 89 LEU HA H 5.394 0.02 1 484 . 89 LEU N N 127.09 0.05 1 485 . 90 THR CA C 63.109 0.1 1 486 . 90 THR CB C 72.840 0.1 1 487 . 90 THR H H 8.946 0.02 1 488 . 90 THR HA H 4.69 0.02 1 489 . 90 THR HB H 3.951 0.05 1 490 . 90 THR HG2 H 1.143 0.05 1 491 . 90 THR N N 121.368 0.05 1 492 . 91 ILE CA C 62.406 0.1 1 493 . 91 ILE CB C 39.628 0.1 1 494 . 91 ILE H H 8.894 0.02 1 495 . 91 ILE HA H 4.506 0.02 1 496 . 91 ILE N N 128.437 0.05 1 497 . 92 MET CA C 55.961 0.1 1 498 . 92 MET CB C 35.782 0.1 1 499 . 92 MET H H 9.349 0.02 1 500 . 92 MET HA H 4.75 0.02 1 501 . 92 MET HB2 H 2.396 0.05 2 502 . 92 MET HB3 H 2.498 0.05 2 503 . 92 MET HG2 H 2.034 0.05 2 504 . 92 MET HG3 H 2.102 0.05 2 505 . 92 MET N N 128.751 0.05 1 506 . 93 ASN CA C 52.644 0.1 1 507 . 93 ASN CB C 40.523 0.1 1 508 . 93 ASN H H 8.415 0.02 1 509 . 93 ASN HA H 5.431 0.02 1 510 . 93 ASN HB2 H 2.703 0.05 2 511 . 93 ASN HB3 H 2.949 0.05 2 512 . 93 ASN N N 121.095 0.05 1 513 . 94 THR CA C 65.468 0.1 1 514 . 94 THR CB C 70.082 0.1 1 515 . 94 THR H H 9.221 0.02 1 516 . 94 THR HA H 4.135 0.02 1 517 . 94 THR HB H 4.152 0.05 1 518 . 94 THR HG2 H 1.311 0.05 1 519 . 94 THR N N 117.327 0.05 1 520 . 95 GLU H H 8.323 0.02 1 521 . 95 GLU HA H 4.316 0.02 1 522 . 95 GLU N N 121.402 0.05 1 523 . 96 ALA CA C 52.995 0.1 1 524 . 96 ALA CB C 20.278 0.1 1 525 . 96 ALA H H 7.781 0.02 1 526 . 96 ALA HA H 4.412 0.02 1 527 . 96 ALA N N 124.127 0.05 1 528 . 97 LEU H H 8.22 0.02 1 529 . 97 LEU HA H 4.307 0.02 1 530 . 97 LEU N N 121.585 0.05 1 531 . 98 GLY H H 8.246 0.02 1 532 . 98 GLY HA2 H 4.056 0.02 1 533 . 98 GLY N N 110.023 0.05 1 534 . 99 THR CA C 62.957 0.1 1 535 . 99 THR CB C 71.776 0.1 1 536 . 99 THR H H 8.238 0.02 1 537 . 99 THR N N 115.852 0.05 1 538 . 100 SER H H 8.614 0.02 1 539 . 100 SER HA H 4.897 0.02 1 540 . 100 SER HB2 H 4.028 0.05 2 541 . 100 SER HB3 H 4.158 0.05 2 542 . 100 SER N N 123.02 0.05 1 543 . 101 PRO CA C 64.061 0.1 1 544 . 101 PRO CB C 33.135 0.1 1 545 . 102 ARG CA C 57.200 0.1 1 546 . 102 ARG CB C 31.497 0.1 1 547 . 102 ARG H H 8.394 0.02 1 548 . 102 ARG HA H 4.664 0.02 1 549 . 102 ARG N N 123.223 0.05 1 550 . 103 MET CA C 56.513 0.1 1 551 . 103 MET CB C 37.908 0.1 1 552 . 103 MET H H 9.262 0.02 1 553 . 103 MET HA H 4.666 0.02 1 554 . 103 MET HB2 H 2.326 0.05 2 555 . 103 MET HB3 H 2.641 0.05 2 556 . 103 MET HG2 H 1.975 0.05 2 557 . 103 MET HG3 H 2.24 0.05 2 558 . 103 MET N N 138.547 0.05 1 559 . 104 THR CA C 64.422 0.1 1 560 . 104 THR CB C 70.805 0.1 1 561 . 104 THR H H 8.638 0.02 1 562 . 104 THR HA H 5.151 0.02 1 563 . 104 THR HB H 3.885 0.05 1 564 . 104 THR HG2 H 1.163 0.05 1 565 . 104 THR N N 120.458 0.05 1 566 . 105 PHE CA C 58.014 0.1 1 567 . 105 PHE CB C 45.134 0.1 1 568 . 105 PHE H H 9.521 0.02 1 569 . 105 PHE HA H 5.284 0.02 1 570 . 105 PHE HB2 H 2.879 0.05 2 571 . 105 PHE HB3 H 3.324 0.05 2 572 . 105 PHE HD1 H 6.895 0.05 1 573 . 105 PHE HE1 H 7.524 0.05 1 574 . 105 PHE HZ H 7.483 0.05 1 575 . 105 PHE N N 127.697 0.05 1 576 . 106 ILE CA C 60.301 0.1 1 577 . 106 ILE CB C 42.468 0.1 1 578 . 106 ILE H H 9.675 0.02 1 579 . 106 ILE HA H 5.522 0.02 1 580 . 106 ILE N N 118.43 0.05 1 581 . 107 LYS CA C 57.958 0.1 1 582 . 107 LYS CB C 33.912 0.1 1 583 . 107 LYS H H 7.782 0.02 1 584 . 107 LYS HA H 3.685 0.02 1 585 . 107 LYS HB2 H 0.488 0.05 2 586 . 107 LYS HB3 H 1.256 0.05 2 587 . 107 LYS HD2 H 0.26 0.05 1 588 . 107 LYS HG2 H 0.827 0.05 1 589 . 107 LYS N N 128.851 0.05 1 590 . 108 HIS CA C 57.116 0.1 1 591 . 108 HIS CB C 31.903 0.1 1 592 . 108 HIS H H 8.729 0.02 1 593 . 108 HIS HA H 4.616 0.02 1 594 . 108 HIS HB2 H 2.658 0.05 2 595 . 108 HIS HB3 H 2.909 0.05 2 596 . 108 HIS N N 125.825 0.05 1 597 . 109 LYS H H 7.8 0.02 1 598 . 109 LYS HA H 4.023 0.02 1 599 . 109 LYS HB3 H 1.602 0.05 1 600 . 109 LYS HD2 H 1.698 0.05 1 601 . 109 LYS HE2 H 2.919 0.05 1 602 . 109 LYS HG2 H 1.269 0.05 1 603 . 109 LYS N N 128.851 0.05 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample1 stop_ _Sample_conditions_label $condition_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'staphostatin A' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 4 GLU H 4 GLU HA 7.5 . . 1.5 2 3JHNHA 5 GLN H 5 GLN HA 7.7 . . 1.5 3 3JHNHA 6 PHE H 6 PHE HA 7.4 . . 1.5 4 3JHNHA 7 GLU H 7 GLU HA 8.0 . . 1.5 5 3JHNHA 8 LEU H 8 LEU HA 7.5 . . 1.5 6 3JHNHA 9 PHE H 9 PHE HA 8.5 . . 1.5 7 3JHNHA 10 SER H 10 SER HA 7.8 . . 1.5 8 3JHNHA 11 ILE H 11 ILE HA 7.8 . . 1.5 9 3JHNHA 12 ASP H 12 ASP HA 5.6 . . 1.5 10 3JHNHA 13 LYS H 13 LYS HA 3.6 . . 1.5 11 3JHNHA 14 PHE H 14 PHE HA 7.1 . . 1.5 12 3JHNHA 15 LYS H 15 LYS HA 8.5 . . 1.5 13 3JHNHA 16 CYS H 16 CYS HA 7.7 . . 1.5 14 3JHNHA 20 ALA H 20 ALA HA 5.8 . . 1.5 15 3JHNHA 21 LYS H 21 LYS HA 2.7 . . 1.5 16 3JHNHA 22 TYR H 22 TYR HA 3.1 . . 1.5 17 3JHNHA 23 TYR H 23 TYR HA 6.2 . . 1.5 18 3JHNHA 24 LEU H 24 LEU HA 4.2 . . 1.5 19 3JHNHA 25 ASN H 25 ASN HA 4.3 . . 1.5 20 3JHNHA 26 ILE H 26 ILE HA 6.0 . . 1.5 21 3JHNHA 27 ILE H 27 ILE HA 5.4 . . 1.5 22 3JHNHA 28 GLU H 28 GLU HA 2.4 . . 1.5 23 3JHNHA 29 GLY H 29 GLY HA 7.8 . . 1.5 24 3JHNHA 30 GLU H 30 GLU HA 6.8 . . 1.5 25 3JHNHA 31 TRP H 31 TRP HA 8.3 . . 1.5 26 3JHNHA 32 HIS H 32 HIS HA 8.2 . . 1.5 27 3JHNHA 34 GLN H 34 GLN HA 6.5 . . 1.5 28 3JHNHA 35 ASP H 35 ASP HA 8.3 . . 1.5 29 3JHNHA 36 LEU H 36 LEU HA 4.6 . . 1.5 30 3JHNHA 37 ASN H 37 ASN HA 6.3 . . 1.5 31 3JHNHA 38 ASP H 38 ASP HA 7.8 . . 1.5 32 3JHNHA 39 SER H 39 SER HA 6.2 . . 1.5 33 3JHNHA 41 LEU H 41 LEU HA 8.9 . . 1.5 34 3JHNHA 42 LYS H 42 LYS HA 8.4 . . 1.5 35 3JHNHA 43 PHE H 43 PHE HA 9.0 . . 1.5 36 3JHNHA 44 ILE H 44 ILE HA 9.1 . . 1.5 37 3JHNHA 45 LEU H 45 LEU HA 8.1 . . 1.5 38 3JHNHA 46 SER H 46 SER HA 8.7 . . 1.5 39 3JHNHA 47 THR H 47 THR HA 7.6 . . 1.5 40 3JHNHA 50 ASP H 50 ASP HA 8.3 . . 1.5 41 3JHNHA 51 SER H 51 SER HA 7.1 . . 1.5 42 3JHNHA 52 ASP H 52 ASP HA 6.8 . . 1.5 43 3JHNHA 53 TYR H 53 TYR HA 7.9 . . 1.5 44 3JHNHA 54 ILE H 54 ILE HA 8.7 . . 1.5 45 3JHNHA 56 LYS H 56 LYS HA 8.1 . . 1.5 46 3JHNHA 57 TYR H 57 TYR HA 6.7 . . 1.5 47 3JHNHA 58 ILE H 58 ILE HA 7.9 . . 1.5 48 3JHNHA 59 ASN H 59 ASN HA 8.5 . . 1.5 49 3JHNHA 61 GLU H 61 GLU HA 5.3 . . 1.5 50 3JHNHA 62 HIS H 62 HIS HA 7.9 . . 1.5 51 3JHNHA 63 LYS H 63 LYS HA 6.7 . . 1.5 52 3JHNHA 64 GLN H 64 GLN HA 8.9 . . 1.5 53 3JHNHA 65 LEU H 65 LEU HA 8.7 . . 1.5 54 3JHNHA 66 THR H 66 THR HA 8.4 . . 1.5 55 3JHNHA 67 LEU H 67 LEU HA 8.7 . . 1.5 56 3JHNHA 68 TYR H 68 TYR HA 8.9 . . 1.5 57 3JHNHA 69 ASN H 69 ASN HA 5.8 . . 1.5 58 3JHNHA 70 LYS H 70 LYS HA 3.7 . . 1.5 59 3JHNHA 71 ASN H 71 ASN HA 7.5 . . 1.5 60 3JHNHA 72 ASN H 72 ASN HA 6.6 . . 1.5 61 3JHNHA 74 SER H 74 SER HA 6.9 . . 1.5 62 3JHNHA 75 ILE H 75 ILE HA 7.9 . . 1.5 63 3JHNHA 76 VAL H 76 VAL HA 8.7 . . 1.5 64 3JHNHA 77 ILE H 77 ILE HA 9.0 . . 1.5 65 3JHNHA 78 GLU H 78 GLU HA 6.9 . . 1.5 66 3JHNHA 79 ILE H 79 ILE HA 8.0 . . 1.5 67 3JHNHA 80 PHE H 80 PHE HA 7.9 . . 1.5 68 3JHNHA 81 ILE H 81 ILE HA 8.4 . . 1.5 69 3JHNHA 83 ASN H 83 ASN HA 5.1 . . 1.5 70 3JHNHA 84 ASP H 84 ASP HA 3.8 . . 1.5 71 3JHNHA 85 ASN H 85 ASN HA 9.0 . . 1.5 72 3JHNHA 86 LYS H 86 LYS HA 7.2 . . 1.5 73 3JHNHA 87 ILE H 87 ILE HA 8.6 . . 1.5 74 3JHNHA 88 LEU H 88 LEU HA 9.2 . . 1.5 75 3JHNHA 89 LEU H 89 LEU HA 8.6 . . 1.5 76 3JHNHA 90 THR H 90 THR HA 8.3 . . 1.5 77 3JHNHA 91 ILE H 91 ILE HA 7.4 . . 1.5 78 3JHNHA 92 MET H 92 MET HA 7.6 . . 1.5 79 3JHNHA 93 ASN H 93 ASN HA 8.4 . . 1.5 80 3JHNHA 94 THR H 94 THR HA 5.2 . . 1.5 81 3JHNHA 95 GLU H 95 GLU HA 7.7 . . 1.5 82 3JHNHA 96 ALA H 96 ALA HA 7.0 . . 1.5 83 3JHNHA 97 LEU H 97 LEU HA 6.4 . . 1.5 84 3JHNHA 98 GLY H 98 GLY HA 6.7 . . 1.5 85 3JHNHA 100 SER H 100 SER HA 6.3 . . 1.5 86 3JHNHA 102 ARG H 102 ARG HA 6.8 . . 1.5 87 3JHNHA 103 MET H 103 MET HA 8.1 . . 1.5 88 3JHNHA 104 THR H 104 THR HA 7.9 . . 1.5 89 3JHNHA 105 PHE H 105 PHE HA 8.9 . . 1.5 90 3JHNHA 106 ILE H 106 ILE HA 9.2 . . 1.5 91 3JHNHA 107 LYS H 107 LYS HA 2.9 . . 1.5 92 3JHNHA 108 HIS H 108 HIS HA 7.5 . . 1.5 93 3JHNHA 109 LYS H 109 LYS HA 7.0 . . 1.5 stop_ save_