data_6533 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Chemical Shift Assignments for the DNA binding domain of STPA from E. coli ; _BMRB_accession_number 6533 _BMRB_flat_file_name bmr6533.str _Entry_type original _Submission_date 2005-03-04 _Accession_date 2005-03-04 _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 Ono Shusuke . . 2 Ladbury John E. . 3 Williams Mark A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 271 "13C chemical shifts" 198 "15N chemical shifts" 44 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-02-23 original author . stop_ _Original_release_date 2006-02-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Characterization of the bacterial nucleoid protein STPA: Structure, self-association and interaction with H-NS' _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ono Shusuke . . 2 Leonard Paul G. . 3 Williams Mark A. . 4 Ladbury John E. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'bacterial DNA' chromatin 'DNA binding domain' nucleoid structure stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title 'Nucleotide sequence of a newly-identified Escherichia coli gene, stpA, encoding an H-NS-like protein.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 1480493 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Aixia . . 2 Belfort Marlene . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full . _Journal_volume 20 _Journal_issue 24 _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 6735 _Page_last 6735 _Year 1992 _Details . loop_ _Keyword 'bacterial nucleoid' stop_ save_ save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8520220 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Delaglio Frank . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 6 _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 277 _Page_last 293 _Year 1995 _Details . save_ save_citation_3 _Saveframe_category citation _Citation_full . _Citation_title 'Solution structure and dynamics of ras p21.GDP determined by heteronuclear three- and four-dimensional NMR spectroscopy.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8142349 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kraulis Per J. . stop_ _Journal_abbreviation Biochemistry _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 3515 _Page_last 3531 _Year 1994 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DNA binding domain of STPA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DNA binidng domain of STPA' $DNA_binidng_domain_of_STPA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DNA_binidng_domain_of_STPA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'DNA binding domain of STPA' _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'DNA packaging' 'gene regulation' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 44 _Mol_residue_sequence ; QPRPAKYKFTDVNGETKTWT GQGRTPKPIAQALAEGKSLD DFLI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 91 GLN 2 92 PRO 3 93 ARG 4 94 PRO 5 95 ALA 6 96 LYS 7 97 TYR 8 98 LYS 9 99 PHE 10 100 THR 11 101 ASP 12 102 VAL 13 103 ASN 14 104 GLY 15 105 GLU 16 106 THR 17 107 LYS 18 108 THR 19 109 TRP 20 110 THR 21 111 GLY 22 112 GLN 23 113 GLY 24 114 ARG 25 115 THR 26 116 PRO 27 117 LYS 28 118 PRO 29 119 ILE 30 120 ALA 31 121 GLN 32 122 ALA 33 123 LEU 34 124 ALA 35 125 GLU 36 126 GLY 37 127 LYS 38 128 SER 39 129 LEU 40 130 ASP 41 131 ASP 42 132 PHE 43 133 LEU 44 134 ILE 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 BMRB 18400 CTD-StpA 100.00 45 100.00 100.00 6.75e-23 PDB 2LRX "Rna Structural Dynamics Are Modulated Through Anti-folding By Chaperones" 100.00 45 100.00 100.00 6.75e-23 DBJ BAA16535 "DNA binding protein, nucleoid-associated [Escherichia coli str. K-12 substr. W3110]" 100.00 134 100.00 100.00 1.88e-23 DBJ BAB36953 "DNA-binding protein [Escherichia coli O157:H7 str. Sakai]" 100.00 134 100.00 100.00 1.88e-23 DBJ BAG78446 "DNA-bending protein [Escherichia coli SE11]" 100.00 134 100.00 100.00 1.88e-23 DBJ BAI26931 "DNA binding protein StpA, nucleoid-associated [Escherichia coli O26:H11 str. 11368]" 100.00 134 100.00 100.00 1.88e-23 DBJ BAI31961 "DNA binding protein StpA, nucleoid-associated [Escherichia coli O103:H2 str. 12009]" 100.00 134 100.00 100.00 1.88e-23 EMBL CAA49146 "H-NS-like protein [Escherichia coli K-12]" 100.00 134 100.00 100.00 1.88e-23 EMBL CAP77108 "DNA-binding protein stpA [Escherichia coli LF82]" 100.00 134 97.73 97.73 9.67e-23 EMBL CAQ33006 "H-NS-like DNA-binding protein with RNA chaperone activity [Escherichia coli BL21(DE3)]" 100.00 134 100.00 100.00 1.88e-23 EMBL CAQ87964 "DNA binding protein, nucleoid-associated [Escherichia fergusonii ATCC 35469]" 100.00 133 100.00 100.00 3.13e-23 EMBL CAQ99591 "DNA binding protein, nucleoid-associated [Escherichia coli IAI1]" 100.00 134 100.00 100.00 1.88e-23 GB AAA64940 "H-NSB [Escherichia coli]" 100.00 134 100.00 100.00 1.88e-23 GB AAC75716 "DNA binding protein, nucleoid-associated [Escherichia coli str. K-12 substr. MG1655]" 100.00 134 100.00 100.00 1.88e-23 GB AAG57777 "DNA-binding protein; H-NS-like protein; chaperone activity; RNA splicing [Escherichia coli O157:H7 str. EDL933]" 100.00 134 100.00 100.00 1.88e-23 GB AAN44190 "DNA-binding protein; H-NS-like protein [Shigella flexneri 2a str. 301]" 100.00 134 100.00 100.00 1.88e-23 GB AAN81670 "DNA-binding protein stpA [Escherichia coli CFT073]" 100.00 134 97.73 97.73 9.67e-23 REF NP_289219 "DNA binding protein [Escherichia coli O157:H7 str. EDL933]" 100.00 134 100.00 100.00 1.88e-23 REF NP_311557 "DNA binding protein [Escherichia coli O157:H7 str. Sakai]" 100.00 134 100.00 100.00 1.88e-23 REF NP_417155 "DNA binding protein, nucleoid-associated [Escherichia coli str. K-12 substr. MG1655]" 100.00 134 100.00 100.00 1.88e-23 REF NP_708483 "DNA binding protein, nucleoid-associated [Shigella flexneri 2a str. 301]" 100.00 134 100.00 100.00 1.88e-23 REF NP_755100 "DNA binding protein, nucleoid-associated [Escherichia coli CFT073]" 100.00 134 97.73 97.73 9.67e-23 SP P0ACG1 "RecName: Full=DNA-binding protein StpA; AltName: Full=H-NS homolog StpA [Escherichia coli K-12]" 100.00 134 100.00 100.00 1.88e-23 SP P0ACG2 "RecName: Full=DNA-binding protein StpA; AltName: Full=H-NS homolog StpA [Escherichia coli O157:H7]" 100.00 134 100.00 100.00 1.88e-23 SP P0ACG3 "RecName: Full=DNA-binding protein StpA; AltName: Full=H-NS homolog StpA [Shigella flexneri]" 100.00 134 100.00 100.00 1.88e-23 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 $DNA_binidng_domain_of_STPA 'E. coli' 562 Eubacteria 'Not applicable' Escherichia coli K12 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $DNA_binidng_domain_of_STPA 'recombinant technology' 'E. coli' . . 'BL21 (DE3) pLysS' plasmid pET14b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DNA_binidng_domain_of_STPA 1.5 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 100 mM . 'sodium phosphate' 10 mM . EDTA 0.1 mM . stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Frank Delaglio, NIH' . delaglio@nih.gov stop_ loop_ _Task 'spectral processing' stop_ _Details . _Citation_label $citation_2 save_ save_software_2 _Saveframe_category software _Name ANSIG _Version 3.3 loop_ _Vendor _Address _Electronic_address 'University of Cambridge' . . stop_ loop_ _Task 'spectral visualisation' stop_ _Details . _Citation_label $citation_3 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Plus' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Plus' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_1H13C_CT_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 1H13C_CT_HSQC _Sample_label $sample_1 save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_C(CO)HN_4 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)HN _Sample_label $sample_1 save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HC(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _Sample_label $sample_1 save_ save_HBCD_9 _Saveframe_category NMR_applied_experiment _Experiment_name HBCD _Sample_label $sample_1 save_ save_1H15N_TOCSY_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_TOCSY_HSQC _Sample_label $sample_1 save_ save_1H15N_NOESY_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_NOESY_HSQC _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.5 0.1 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label 1H15N_HSQC 1H13C_CT_HSQC HNCACB C(CO)HN CBCA(CO)NH HNCO HCCH-TOCSY HC(CO)NH HBCD 1H15N_TOCSY_HSQC 1H15N_NOESY_HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'DNA binidng domain of STPA' _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 91 1 GLN H H 8.418 0.020 1 2 91 1 GLN HA H 4.603 0.020 1 3 91 1 GLN HB2 H 1.940 0.020 2 4 91 1 GLN HB3 H 2.078 0.020 2 5 91 1 GLN HG2 H 2.380 0.020 1 6 91 1 GLN HG3 H 2.380 0.020 1 7 91 1 GLN HE21 H 7.549 0.020 2 8 91 1 GLN HE22 H 6.895 0.020 2 9 91 1 GLN CA C 53.650 0.400 1 10 91 1 GLN CB C 28.881 0.400 1 11 91 1 GLN CG C 33.485 0.400 1 12 91 1 GLN CD C 181.075 0.400 1 13 91 1 GLN N N 123.405 0.100 1 14 91 1 GLN NE2 N 112.640 0.100 1 15 92 2 PRO HA H 4.421 0.020 1 16 92 2 PRO HB2 H 1.861 0.020 2 17 92 2 PRO HB3 H 2.268 0.020 2 18 92 2 PRO HG2 H 2.001 0.020 1 19 92 2 PRO HG3 H 2.001 0.020 1 20 92 2 PRO HD2 H 3.664 0.020 2 21 92 2 PRO HD3 H 3.803 0.020 2 22 92 2 PRO C C 177.177 0.400 1 23 92 2 PRO CA C 62.900 0.400 1 24 92 2 PRO CB C 32.111 0.400 1 25 92 2 PRO CG C 27.358 0.400 1 26 92 2 PRO CD C 50.642 0.400 1 27 93 3 ARG H H 8.405 0.020 1 28 93 3 ARG HA H 4.589 0.020 1 29 93 3 ARG HB2 H 1.679 0.020 2 30 93 3 ARG HB3 H 1.857 0.020 2 31 93 3 ARG HG2 H 1.676 0.020 1 32 93 3 ARG HG3 H 1.676 0.020 1 33 93 3 ARG HD2 H 3.168 0.020 1 34 93 3 ARG HD3 H 3.168 0.020 1 35 93 3 ARG CA C 53.557 0.400 1 36 93 3 ARG CB C 30.165 0.400 1 37 93 3 ARG CG C 26.894 0.400 1 38 93 3 ARG CD C 43.324 0.400 1 39 93 3 ARG N N 122.686 0.100 1 40 94 4 PRO HA H 4.392 0.020 1 41 94 4 PRO HB2 H 1.832 0.020 2 42 94 4 PRO HB3 H 2.239 0.020 2 43 94 4 PRO HG2 H 1.960 0.020 1 44 94 4 PRO HG3 H 1.960 0.020 1 45 94 4 PRO HD2 H 3.584 0.020 2 46 94 4 PRO HD3 H 3.746 0.020 2 47 94 4 PRO C C 177.104 0.400 1 48 94 4 PRO CA C 62.512 0.400 1 49 94 4 PRO CB C 32.031 0.400 1 50 94 4 PRO CG C 27.320 0.400 1 51 94 4 PRO CD C 50.433 0.400 1 52 95 5 ALA H H 8.358 0.020 1 53 95 5 ALA HA H 3.908 0.020 1 54 95 5 ALA HB H 1.310 0.020 1 55 95 5 ALA C C 176.770 0.400 1 56 95 5 ALA CA C 53.026 0.400 1 57 95 5 ALA CB C 19.023 0.400 1 58 95 5 ALA N N 123.557 0.100 1 59 96 6 LYS H H 7.687 0.020 1 60 96 6 LYS HA H 4.306 0.020 1 61 96 6 LYS HB2 H 1.210 0.020 2 62 96 6 LYS HB3 H 1.361 0.020 2 63 96 6 LYS HG2 H 0.668 0.020 2 64 96 6 LYS HG3 H 1.045 0.020 2 65 96 6 LYS HD2 H 1.440 0.020 1 66 96 6 LYS HD3 H 1.440 0.020 1 67 96 6 LYS HE2 H 2.800 0.020 1 68 96 6 LYS HE3 H 2.800 0.020 1 69 96 6 LYS C C 175.055 0.400 1 70 96 6 LYS CA C 56.546 0.400 1 71 96 6 LYS CB C 36.324 0.400 1 72 96 6 LYS CG C 25.172 0.400 1 73 96 6 LYS CD C 29.352 0.400 1 74 96 6 LYS CE C 41.941 0.400 1 75 96 6 LYS N N 121.116 0.100 1 76 97 7 TYR H H 8.350 0.020 1 77 97 7 TYR HA H 5.653 0.020 1 78 97 7 TYR HB2 H 3.003 0.020 2 79 97 7 TYR HB3 H 3.345 0.020 2 80 97 7 TYR HD1 H 6.811 0.020 1 81 97 7 TYR HD2 H 6.811 0.020 1 82 97 7 TYR HE1 H 6.519 0.020 1 83 97 7 TYR HE2 H 6.519 0.020 1 84 97 7 TYR C C 175.253 0.400 1 85 97 7 TYR CA C 56.308 0.400 1 86 97 7 TYR CB C 42.594 0.400 1 87 97 7 TYR CD1 C 133.244 0.400 1 88 97 7 TYR CD2 C 133.244 0.400 1 89 97 7 TYR CE1 C 118.161 0.400 1 90 97 7 TYR CE2 C 118.161 0.400 1 91 97 7 TYR N N 117.384 0.100 1 92 98 8 LYS H H 9.717 0.020 1 93 98 8 LYS HA H 5.664 0.020 1 94 98 8 LYS HB2 H 1.760 0.020 1 95 98 8 LYS HB3 H 1.760 0.020 1 96 98 8 LYS HG2 H 1.408 0.020 1 97 98 8 LYS HG3 H 1.408 0.020 1 98 98 8 LYS HD2 H 1.617 0.020 1 99 98 8 LYS HD3 H 1.617 0.020 1 100 98 8 LYS HE2 H 2.940 0.020 1 101 98 8 LYS HE3 H 2.940 0.020 1 102 98 8 LYS C C 174.938 0.400 1 103 98 8 LYS CA C 54.614 0.400 1 104 98 8 LYS CB C 36.030 0.400 1 105 98 8 LYS CG C 23.965 0.400 1 106 98 8 LYS CD C 29.586 0.400 1 107 98 8 LYS CE C 42.078 0.400 1 108 98 8 LYS N N 120.832 0.100 1 109 99 9 PHE H H 8.875 0.020 1 110 99 9 PHE HA H 5.209 0.020 1 111 99 9 PHE HB2 H 3.073 0.020 1 112 99 9 PHE HB3 H 3.073 0.020 1 113 99 9 PHE HD1 H 6.802 0.020 1 114 99 9 PHE HD2 H 6.802 0.020 1 115 99 9 PHE HE1 H 7.075 0.020 1 116 99 9 PHE HE2 H 7.075 0.020 1 117 99 9 PHE HZ H 7.262 0.020 1 118 99 9 PHE C C 172.660 0.400 1 119 99 9 PHE CA C 55.863 0.400 1 120 99 9 PHE CB C 40.626 0.400 1 121 99 9 PHE CD1 C 132.170 0.400 1 122 99 9 PHE CD2 C 132.170 0.400 1 123 99 9 PHE CE1 C 130.213 0.400 1 124 99 9 PHE CE2 C 130.213 0.400 1 125 99 9 PHE CZ C 130.779 0.400 1 126 99 9 PHE N N 118.556 0.100 1 127 100 10 THR H H 8.913 0.020 1 128 100 10 THR HA H 4.694 0.020 1 129 100 10 THR HB H 3.993 0.020 1 130 100 10 THR HG2 H 1.224 0.020 1 131 100 10 THR C C 175.014 0.400 1 132 100 10 THR CA C 61.696 0.400 1 133 100 10 THR CB C 69.454 0.400 1 134 100 10 THR CG2 C 21.817 0.400 1 135 100 10 THR N N 117.286 0.100 1 136 101 11 ASP H H 8.990 0.020 1 137 101 11 ASP HA H 4.917 0.020 1 138 101 11 ASP HB2 H 2.859 0.020 2 139 101 11 ASP HB3 H 2.990 0.020 2 140 101 11 ASP C C 178.920 0.400 1 141 101 11 ASP CA C 52.376 0.400 1 142 101 11 ASP CB C 42.285 0.400 1 143 101 11 ASP N N 127.826 0.100 1 144 102 12 VAL H H 8.979 0.020 1 145 102 12 VAL HA H 3.976 0.020 1 146 102 12 VAL HB H 2.244 0.020 1 147 102 12 VAL HG1 H 0.994 0.020 2 148 102 12 VAL HG2 H 1.028 0.020 2 149 102 12 VAL C C 176.746 0.400 1 150 102 12 VAL CA C 64.255 0.400 1 151 102 12 VAL CB C 31.821 0.400 1 152 102 12 VAL CG1 C 20.006 0.400 2 153 102 12 VAL CG2 C 20.926 0.400 2 154 102 12 VAL N N 117.457 0.100 1 155 103 13 ASN H H 8.010 0.020 1 156 103 13 ASN HA H 4.796 0.020 1 157 103 13 ASN HB2 H 2.913 0.020 2 158 103 13 ASN HB3 H 3.100 0.020 2 159 103 13 ASN HD21 H 7.767 0.020 1 160 103 13 ASN HD22 H 6.970 0.020 1 161 103 13 ASN C C 176.587 0.400 1 162 103 13 ASN CA C 52.697 0.400 1 163 103 13 ASN CB C 38.359 0.400 1 164 103 13 ASN CG C 178.169 0.400 1 165 103 13 ASN N N 117.363 0.100 1 166 103 13 ASN ND2 N 113.217 0.100 1 167 104 14 GLY H H 8.289 0.020 1 168 104 14 GLY HA2 H 3.539 0.020 1 169 104 14 GLY HA3 H 4.245 0.020 1 170 104 14 GLY C C 174.702 0.400 1 171 104 14 GLY CA C 45.280 0.400 1 172 104 14 GLY N N 108.487 0.100 1 173 105 15 GLU H H 8.032 0.020 1 174 105 15 GLU HA H 4.364 0.020 1 175 105 15 GLU HB2 H 1.973 0.020 1 176 105 15 GLU HB3 H 1.973 0.020 1 177 105 15 GLU HG2 H 2.121 0.020 2 178 105 15 GLU HG3 H 2.230 0.020 2 179 105 15 GLU C C 176.552 0.400 1 180 105 15 GLU CA C 55.733 0.400 1 181 105 15 GLU CB C 30.932 0.400 1 182 105 15 GLU CG C 36.452 0.400 1 183 105 15 GLU N N 122.057 0.100 1 184 106 16 THR H H 8.750 0.020 1 185 106 16 THR HA H 4.565 0.020 1 186 106 16 THR HB H 3.985 0.020 1 187 106 16 THR HG2 H 1.121 0.020 1 188 106 16 THR C C 174.569 0.400 1 189 106 16 THR CA C 63.073 0.400 1 190 106 16 THR CB C 68.843 0.400 1 191 106 16 THR CG2 C 21.895 0.400 1 192 106 16 THR N N 120.499 0.100 1 193 107 17 LYS H H 8.844 0.020 1 194 107 17 LYS HA H 4.591 0.020 1 195 107 17 LYS HB2 H 0.511 0.020 2 196 107 17 LYS HB3 H 1.505 0.020 2 197 107 17 LYS HG2 H 1.152 0.020 2 198 107 17 LYS HG3 H 1.261 0.020 2 199 107 17 LYS HD2 H 1.616 0.020 2 200 107 17 LYS HD3 H 1.756 0.020 2 201 107 17 LYS HE2 H 2.962 0.020 1 202 107 17 LYS HE3 H 2.962 0.020 1 203 107 17 LYS C C 175.024 0.400 1 204 107 17 LYS CA C 53.507 0.400 1 205 107 17 LYS CB C 36.489 0.400 1 206 107 17 LYS CG C 24.916 0.400 1 207 107 17 LYS CD C 28.736 0.400 1 208 107 17 LYS CE C 42.397 0.400 1 209 107 17 LYS N N 129.012 0.100 1 210 108 18 THR H H 8.017 0.020 1 211 108 18 THR HA H 5.653 0.020 1 212 108 18 THR HB H 4.361 0.020 1 213 108 18 THR HG2 H 1.154 0.020 1 214 108 18 THR C C 175.107 0.400 1 215 108 18 THR CA C 59.582 0.400 1 216 108 18 THR CB C 72.314 0.400 1 217 108 18 THR CG2 C 21.270 0.400 1 218 108 18 THR N N 107.314 0.100 1 219 109 19 TRP H H 9.319 0.020 1 220 109 19 TRP HA H 5.781 0.020 1 221 109 19 TRP HB2 H 3.275 0.020 2 222 109 19 TRP HB3 H 3.360 0.020 2 223 109 19 TRP HD1 H 8.072 0.020 2 224 109 19 TRP HE1 H 10.248 0.020 1 225 109 19 TRP HE3 H 6.994 0.020 1 226 109 19 TRP HZ2 H 7.077 0.020 1 227 109 19 TRP HZ3 H 6.548 0.020 1 228 109 19 TRP HH2 H 7.091 0.020 1 229 109 19 TRP CA C 55.010 0.400 1 230 109 19 TRP CB C 32.868 0.400 1 231 109 19 TRP CD1 C 127.687 0.400 1 232 109 19 TRP CE3 C 120.385 0.400 1 233 109 19 TRP CZ2 C 116.167 0.400 1 234 109 19 TRP CZ3 C 122.210 0.400 1 235 109 19 TRP CH2 C 126.260 0.400 1 236 109 19 TRP N N 120.104 0.100 1 237 109 19 TRP NE1 N 134.198 0.100 1 238 110 20 THR H H 8.461 0.020 1 239 110 20 THR HA H 4.275 0.020 1 240 110 20 THR HB H 4.277 0.020 1 241 110 20 THR HG2 H 1.299 0.020 1 242 110 20 THR CA C 62.756 0.400 1 243 110 20 THR CB C 70.583 0.400 1 244 110 20 THR CG2 C 21.769 0.400 1 245 110 20 THR N N 120.389 0.100 1 246 111 21 GLY HA2 H 0.864 0.020 1 247 111 21 GLY HA3 H 3.717 0.020 1 248 111 21 GLY C C 172.752 0.400 1 249 111 21 GLY CA C 44.120 0.400 1 250 112 22 GLN H H 7.130 0.020 1 251 112 22 GLN HA H 4.536 0.020 1 252 112 22 GLN HB2 H 1.806 0.020 2 253 112 22 GLN HB3 H 2.067 0.020 2 254 112 22 GLN HG2 H 2.179 0.020 1 255 112 22 GLN HG3 H 2.179 0.020 1 256 112 22 GLN HE21 H 7.509 0.020 1 257 112 22 GLN HE22 H 6.875 0.020 1 258 112 22 GLN C C 176.962 0.400 1 259 112 22 GLN CA C 54.322 0.400 1 260 112 22 GLN CB C 30.719 0.400 1 261 112 22 GLN CG C 33.722 0.400 1 262 112 22 GLN CD C 180.652 0.400 1 263 112 22 GLN N N 118.018 0.100 1 264 112 22 GLN NE2 N 112.745 0.100 1 265 113 23 GLY H H 8.837 0.020 1 266 113 23 GLY HA2 H 3.823 0.020 1 267 113 23 GLY HA3 H 4.275 0.020 1 268 113 23 GLY C C 174.438 0.400 1 269 113 23 GLY CA C 44.879 0.400 1 270 113 23 GLY N N 112.074 0.100 1 271 114 24 ARG H H 8.414 0.020 1 272 114 24 ARG HA H 4.098 0.020 1 273 114 24 ARG HB2 H 1.679 0.020 1 274 114 24 ARG HB3 H 1.679 0.020 1 275 114 24 ARG HG2 H 1.560 0.020 2 276 114 24 ARG HG3 H 1.695 0.020 2 277 114 24 ARG HD2 H 3.162 0.020 1 278 114 24 ARG HD3 H 3.162 0.020 1 279 114 24 ARG C C 177.031 0.400 1 280 114 24 ARG CA C 56.313 0.400 1 281 114 24 ARG CB C 30.390 0.400 1 282 114 24 ARG CG C 26.960 0.400 1 283 114 24 ARG CD C 43.297 0.400 1 284 114 24 ARG N N 121.673 0.100 1 285 115 25 THR H H 8.350 0.020 1 286 115 25 THR HA H 3.230 0.020 1 287 115 25 THR HB H 3.567 0.020 1 288 115 25 THR HG2 H 0.623 0.020 1 289 115 25 THR CA C 60.533 0.400 1 290 115 25 THR CB C 69.048 0.400 1 291 115 25 THR CG2 C 21.024 0.400 1 292 115 25 THR N N 122.430 0.100 1 293 116 26 PRO HA H 3.850 0.020 1 294 116 26 PRO HB2 H 0.256 0.020 2 295 116 26 PRO HB3 H 1.664 0.020 2 296 116 26 PRO HG2 H 0.746 0.020 2 297 116 26 PRO HG3 H 1.189 0.020 2 298 116 26 PRO HD2 H 1.274 0.020 2 299 116 26 PRO HD3 H 1.821 0.020 2 300 116 26 PRO C C 177.511 0.400 1 301 116 26 PRO CA C 62.104 0.400 1 302 116 26 PRO CB C 32.711 0.400 1 303 116 26 PRO CG C 27.338 0.400 1 304 116 26 PRO CD C 48.762 0.400 1 305 117 27 LYS H H 8.863 0.020 1 306 117 27 LYS HA H 3.926 0.020 1 307 117 27 LYS HB2 H 1.832 0.020 1 308 117 27 LYS HB3 H 1.832 0.020 1 309 117 27 LYS HG2 H 1.344 0.020 2 310 117 27 LYS HG3 H 1.482 0.020 2 311 117 27 LYS HD2 H 1.641 0.020 1 312 117 27 LYS HD3 H 1.641 0.020 1 313 117 27 LYS HE2 H 2.928 0.020 1 314 117 27 LYS HE3 H 2.928 0.020 1 315 117 27 LYS CA C 60.925 0.400 1 316 117 27 LYS CB C 29.898 0.400 1 317 117 27 LYS CG C 25.100 0.400 1 318 117 27 LYS CD C 29.088 0.400 1 319 117 27 LYS CE C 41.895 0.400 1 320 117 27 LYS N N 126.240 0.100 1 321 118 28 PRO HA H 4.285 0.020 1 322 118 28 PRO HB2 H 1.368 0.020 2 323 118 28 PRO HB3 H 2.551 0.020 2 324 118 28 PRO HG2 H 2.052 0.020 2 325 118 28 PRO HG3 H 2.192 0.020 2 326 118 28 PRO HD2 H 2.777 0.020 2 327 118 28 PRO HD3 H 3.797 0.020 2 328 118 28 PRO C C 180.574 0.400 1 329 118 28 PRO CA C 65.507 0.400 1 330 118 28 PRO CB C 31.915 0.400 1 331 118 28 PRO CG C 29.150 0.400 1 332 118 28 PRO CD C 50.048 0.400 1 333 119 29 ILE H H 6.065 0.020 1 334 119 29 ILE HA H 3.015 0.020 1 335 119 29 ILE HB H 0.856 0.020 1 336 119 29 ILE HG12 H -0.662 0.020 2 337 119 29 ILE HG13 H 0.323 0.020 2 338 119 29 ILE HG2 H 0.108 0.020 1 339 119 29 ILE HD1 H 0.164 0.020 1 340 119 29 ILE C C 176.562 0.400 1 341 119 29 ILE CA C 63.835 0.400 1 342 119 29 ILE CB C 36.759 0.400 1 343 119 29 ILE CG1 C 27.253 0.400 1 344 119 29 ILE CG2 C 16.386 0.400 1 345 119 29 ILE CD1 C 12.757 0.400 1 346 119 29 ILE N N 114.384 0.100 1 347 120 30 ALA H H 7.909 0.020 1 348 120 30 ALA HA H 3.708 0.020 1 349 120 30 ALA HB H 1.189 0.020 1 350 120 30 ALA C C 181.381 0.400 1 351 120 30 ALA CA C 55.322 0.400 1 352 120 30 ALA CB C 17.888 0.400 1 353 120 30 ALA N N 123.064 0.100 1 354 121 31 GLN H H 8.432 0.020 1 355 121 31 GLN HA H 3.923 0.020 1 356 121 31 GLN HB2 H 1.913 0.020 2 357 121 31 GLN HB3 H 2.043 0.020 2 358 121 31 GLN HG2 H 2.292 0.020 2 359 121 31 GLN HG3 H 2.351 0.020 2 360 121 31 GLN HE21 H 7.713 0.020 1 361 121 31 GLN HE22 H 6.786 0.020 1 362 121 31 GLN C C 177.934 0.400 1 363 121 31 GLN CA C 58.407 0.400 1 364 121 31 GLN CB C 28.197 0.400 1 365 121 31 GLN CG C 33.604 0.400 1 366 121 31 GLN CD C 180.621 0.400 1 367 121 31 GLN N N 117.542 0.100 1 368 121 31 GLN NE2 N 112.511 0.100 1 369 122 32 ALA H H 7.094 0.020 1 370 122 32 ALA HA H 4.269 0.020 1 371 122 32 ALA HB H 1.703 0.020 1 372 122 32 ALA C C 181.295 0.400 1 373 122 32 ALA CA C 54.645 0.400 1 374 122 32 ALA CB C 18.768 0.400 1 375 122 32 ALA N N 121.984 0.100 1 376 123 33 LEU H H 8.525 0.020 1 377 123 33 LEU HA H 4.282 0.020 1 378 123 33 LEU HB2 H 1.546 0.020 2 379 123 33 LEU HB3 H 1.748 0.020 2 380 123 33 LEU HG H 1.873 0.020 1 381 123 33 LEU HD1 H 0.749 0.020 2 382 123 33 LEU HD2 H 0.748 0.020 2 383 123 33 LEU C C 182.073 0.400 1 384 123 33 LEU CA C 57.384 0.400 1 385 123 33 LEU CB C 40.539 0.400 1 386 123 33 LEU CG C 27.082 0.400 1 387 123 33 LEU CD1 C 22.736 0.400 2 388 123 33 LEU CD2 C 24.630 0.400 2 389 123 33 LEU N N 119.906 0.100 1 390 124 34 ALA H H 7.744 0.020 1 391 124 34 ALA HA H 4.199 0.020 1 392 124 34 ALA HB H 1.525 0.020 1 393 124 34 ALA C C 179.653 0.400 1 394 124 34 ALA CA C 54.323 0.400 1 395 124 34 ALA CB C 17.749 0.400 1 396 124 34 ALA N N 122.683 0.100 1 397 125 35 GLU H H 7.496 0.020 1 398 125 35 GLU HA H 4.386 0.020 1 399 125 35 GLU HB2 H 2.192 0.020 2 400 125 35 GLU HB3 H 2.295 0.020 2 401 125 35 GLU HG2 H 2.310 0.020 2 402 125 35 GLU HG3 H 2.528 0.020 2 403 125 35 GLU C C 177.451 0.400 1 404 125 35 GLU CA C 55.838 0.400 1 405 125 35 GLU CB C 29.835 0.400 1 406 125 35 GLU CG C 36.192 0.400 1 407 125 35 GLU N N 116.668 0.100 1 408 126 36 GLY H H 7.794 0.020 1 409 126 36 GLY HA2 H 3.792 0.020 1 410 126 36 GLY HA3 H 4.411 0.020 1 411 126 36 GLY C C 175.980 0.400 1 412 126 36 GLY CA C 45.322 0.400 1 413 126 36 GLY N N 106.956 0.100 1 414 127 37 LYS H H 7.940 0.020 1 415 127 37 LYS HA H 4.469 0.020 1 416 127 37 LYS HB2 H 1.549 0.020 2 417 127 37 LYS HB3 H 2.168 0.020 2 418 127 37 LYS HG2 H 1.512 0.020 2 419 127 37 LYS HG3 H 1.596 0.020 2 420 127 37 LYS HD2 H 1.685 0.020 1 421 127 37 LYS HD3 H 1.685 0.020 1 422 127 37 LYS HE2 H 2.943 0.020 1 423 127 37 LYS HE3 H 2.943 0.020 1 424 127 37 LYS C C 174.921 0.400 1 425 127 37 LYS CA C 55.902 0.400 1 426 127 37 LYS CB C 31.932 0.400 1 427 127 37 LYS CG C 25.753 0.400 1 428 127 37 LYS CD C 28.720 0.400 1 429 127 37 LYS CE C 42.230 0.400 1 430 127 37 LYS N N 120.517 0.100 1 431 128 38 SER H H 8.571 0.020 1 432 128 38 SER HA H 4.833 0.020 1 433 128 38 SER HB2 H 3.815 0.020 2 434 128 38 SER HB3 H 3.991 0.020 2 435 128 38 SER C C 176.627 0.400 1 436 128 38 SER CA C 56.544 0.400 1 437 128 38 SER CB C 65.258 0.400 1 438 128 38 SER N N 114.240 0.100 1 439 129 39 LEU H H 9.034 0.020 1 440 129 39 LEU HA H 4.195 0.020 1 441 129 39 LEU HB2 H 1.692 0.020 2 442 129 39 LEU HB3 H 1.763 0.020 2 443 129 39 LEU HG H 1.729 0.020 1 444 129 39 LEU HD1 H 0.699 0.020 2 445 129 39 LEU HD2 H 0.752 0.020 2 446 129 39 LEU C C 179.272 0.400 1 447 129 39 LEU CA C 58.095 0.400 1 448 129 39 LEU CB C 41.270 0.400 1 449 129 39 LEU CG C 26.966 0.400 1 450 129 39 LEU CD1 C 24.210 0.400 2 451 129 39 LEU CD2 C 24.310 0.400 2 452 129 39 LEU N N 126.297 0.100 1 453 130 40 ASP H H 8.230 0.020 1 454 130 40 ASP HA H 4.573 0.020 1 455 130 40 ASP HB2 H 2.602 0.020 2 456 130 40 ASP HB3 H 2.768 0.020 2 457 130 40 ASP C C 178.977 0.400 1 458 130 40 ASP CA C 56.313 0.400 1 459 130 40 ASP CB C 40.008 0.400 1 460 130 40 ASP N N 115.784 0.100 1 461 131 41 ASP H H 7.950 0.020 1 462 131 41 ASP HA H 4.413 0.020 1 463 131 41 ASP HB2 H 2.358 0.020 2 464 131 41 ASP HB3 H 2.710 0.020 2 465 131 41 ASP C C 177.449 0.400 1 466 131 41 ASP CA C 56.626 0.400 1 467 131 41 ASP CB C 40.159 0.400 1 468 131 41 ASP N N 119.502 0.100 1 469 132 42 PHE H H 8.321 0.020 1 470 132 42 PHE HA H 4.867 0.020 1 471 132 42 PHE HB2 H 3.222 0.020 2 472 132 42 PHE HB3 H 4.181 0.020 2 473 132 42 PHE HD1 H 7.839 0.020 1 474 132 42 PHE HD2 H 7.839 0.020 1 475 132 42 PHE HE1 H 7.266 0.020 1 476 132 42 PHE HE2 H 7.266 0.020 1 477 132 42 PHE HZ H 7.124 0.020 1 478 132 42 PHE C C 175.601 0.400 1 479 132 42 PHE CA C 58.141 0.400 1 480 132 42 PHE CB C 39.324 0.400 1 481 132 42 PHE CD1 C 132.874 0.400 1 482 132 42 PHE CD2 C 132.874 0.400 1 483 132 42 PHE CE1 C 130.888 0.400 1 484 132 42 PHE CE2 C 130.888 0.400 1 485 132 42 PHE CZ C 129.179 0.400 1 486 132 42 PHE N N 117.136 0.100 1 487 133 43 LEU H H 7.389 0.020 1 488 133 43 LEU HA H 4.426 0.020 1 489 133 43 LEU HB2 H 1.610 0.020 2 490 133 43 LEU HB3 H 1.810 0.020 2 491 133 43 LEU HG H 1.932 0.020 1 492 133 43 LEU HD1 H 0.766 0.020 2 493 133 43 LEU HD2 H 1.002 0.020 2 494 133 43 LEU C C 178.206 0.400 1 495 133 43 LEU CA C 56.526 0.400 1 496 133 43 LEU CB C 42.911 0.400 1 497 133 43 LEU CG C 27.397 0.400 1 498 133 43 LEU CD1 C 24.248 0.400 2 499 133 43 LEU CD2 C 25.448 0.400 2 500 133 43 LEU N N 122.179 0.100 1 501 134 44 ILE H H 7.714 0.020 1 502 134 44 ILE HA H 3.731 0.020 1 503 134 44 ILE HB H 1.448 0.020 1 504 134 44 ILE HG12 H 0.912 0.020 2 505 134 44 ILE HG13 H 1.402 0.020 2 506 134 44 ILE HG2 H 0.861 0.020 1 507 134 44 ILE HD1 H 0.731 0.020 1 508 134 44 ILE CA C 64.813 0.400 1 509 134 44 ILE CB C 39.196 0.400 1 510 134 44 ILE CG1 C 29.446 0.400 1 511 134 44 ILE CG2 C 17.769 0.400 1 512 134 44 ILE CD1 C 14.378 0.400 1 513 134 44 ILE N N 127.617 0.100 1 stop_ save_