data_6826 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for N-terminal DNA recognition domain of the Bacillus subtilis of the transcription-state regulator Abh ; _BMRB_accession_number 6826 _BMRB_flat_file_name bmr6826.str _Entry_type original _Submission_date 2005-09-14 _Accession_date 2005-09-14 _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 Bobay Benjamin G. . 2 Muller Geoffery A. . 3 Thompson Richele J. . 4 Venters Ronald A. . 5 Strauch Mark A. . 6 Cavanagh John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 281 "13C chemical shifts" 219 "15N chemical shifts" 50 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-11-02 update author 'update the citation and PDB link' 2006-07-24 update author 'update the chemical shift table' 2006-06-28 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of AbhN and comparison with AbrBN: First insights into the DNA-binding promiscuity and specificity of AbrB-like transition-state regulator proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16702211 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bobay Benjamin G. . 2 Mueller Geoffery A. . 3 Thompson Richele J. . 4 Murzin Alexey G. . 5 Venters Ronald A. . 6 Strauch Mark A. . 7 Cavanagh John . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 281 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 21399 _Page_last 21409 _Year 2006 _Details . loop_ _Keyword 'N-terminal DNA binding domain' 'transition state regulator' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference_1 _Saveframe_category citation _Citation_full . _Citation_title ; Thermodynamics of stacking and of self-association of the dinucleoside monophosphate m2(6)A-U from proton NMR chemical shifts: differential concentration temperature profile method. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 6295763 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hartel 'AJ, et. al.' . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_name_full . _Journal_volume 129 _Journal_issue 2 _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 343 _Page_last 357 _Year 1982 _Details . loop_ _Keyword referencing stop_ save_ save_reference_2 _Saveframe_category citation _Citation_full . _Citation_title ; An NMR study of polymorphous behaviour of the mismatched DNA octamer d(m5C-G-m5C-G-A-G-m5C-G) in solution. The B-duplex and hairpin forms. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 3691520 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Orbons 'LP, et. al.' . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_name_full . _Journal_volume 170 _Journal_issue 1-2 _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 225 _Page_last 239 _Year 1987 _Details . loop_ _Keyword referencing stop_ save_ save_reference_3 _Saveframe_category citation _Citation_full . _Citation_title ; Revised structure of the AbrB N-terminal domain unifies a diverse superfamily of putative DNA-binding proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16223496 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bobay Benjamin G. . 2 Andreeva Antonina . . 3 Mueller Geoffrey A. . 4 Cavanagh John . . 5 Murzin Alexey G. . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full . _Journal_volume 579 _Journal_issue 25 _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 5669 _Page_last 5674 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'AbhN dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'AbhN subunit 1' $Antibiotic_resistance_protein_H 'AbhN subunit 2' $Antibiotic_resistance_protein_H stop_ _System_molecular_weight 6150 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'AbhN subunit 1' 1 'AbhN subunit 2' stop_ loop_ _Biological_function 'DNA binding' stop_ _Database_query_date . _Details 'N-terminal DNA binding domain of Abh from Bacillus subtilis' save_ ######################## # Monomeric polymers # ######################## save_Antibiotic_resistance_protein_H _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AbhN _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'DNA binding protein' 'expression inhibitor' 'gene regulator' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; MKSIGVVRKVDELGRIVMPI ELRRALDIAIKDSIEFFVDG DKIILKKYKPHGVC ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 SER 4 ILE 5 GLY 6 VAL 7 VAL 8 ARG 9 LYS 10 VAL 11 ASP 12 GLU 13 LEU 14 GLY 15 ARG 16 ILE 17 VAL 18 MET 19 PRO 20 ILE 21 GLU 22 LEU 23 ARG 24 ARG 25 ALA 26 LEU 27 ASP 28 ILE 29 ALA 30 ILE 31 LYS 32 ASP 33 SER 34 ILE 35 GLU 36 PHE 37 PHE 38 VAL 39 ASP 40 GLY 41 ASP 42 LYS 43 ILE 44 ILE 45 LEU 46 LYS 47 LYS 48 TYR 49 LYS 50 PRO 51 HIS 52 GLY 53 VAL 54 CYS 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 2FY9 "Solution Structure Of The N-Terminal Dna Recognition Domain Of The Bacillus Subtilis Transcription-State Regulator Abh" 100.00 54 100.00 100.00 3.74e-28 PDB 2RO3 "Rdc-Refined Solution Structure Of The N-Terminal Dna Recognition Domain Of The Bacillus Subtilis Transition-State Regulator Abh" 100.00 54 100.00 100.00 3.74e-28 DBJ BAA07044 "unnamed protein product [Bacillus subtilis]" 100.00 92 100.00 100.00 7.82e-29 DBJ BAA07048 "orf1 [Bacillus subtilis]" 100.00 92 100.00 100.00 7.82e-29 DBJ BAM52093 "transcriptional regulator [Synechocystis sp. PCC 6803]" 100.00 92 100.00 100.00 7.82e-29 DBJ BAM57670 "transcriptional regulator [Bacillus subtilis BEST7003]" 100.00 92 100.00 100.00 7.82e-29 DBJ BAO93361 "hypothetical protein BSNT_07946 [Bacillus subtilis subsp. natto BEST195]" 100.00 104 100.00 100.00 1.12e-28 EMBL CAB13321 "transcriptional regulator [Bacillus subtilis subsp. subtilis str. 168]" 100.00 92 100.00 100.00 7.82e-29 EMBL CCU58013 "Putative transition state regulator Abh [Bacillus subtilis E1]" 100.00 92 100.00 100.00 7.82e-29 EMBL CEI56628 "transition state regulator Abh [Bacillus subtilis]" 100.00 92 100.00 100.00 7.82e-29 EMBL CEJ77034 "transition state regulator Abh [Bacillus sp.]" 100.00 92 100.00 100.00 7.82e-29 GB AAC24923 "putative transition state regulator Abh [Bacillus subtilis]" 100.00 92 100.00 100.00 7.82e-29 GB ADM37537 "transcriptional regulator [Bacillus subtilis subsp. spizizenii str. W23]" 100.00 92 100.00 100.00 9.20e-29 GB ADP31955 "transcriptional regulator [Bacillus atrophaeus 1942]" 100.00 92 98.15 100.00 1.31e-28 GB ADV96466 "transcriptional regulator [Bacillus subtilis BSn5]" 100.00 92 100.00 100.00 7.82e-29 GB AEP86424 "putative transisition state regulator Abh [Bacillus subtilis subsp. spizizenii TU-B-10]" 100.00 104 98.15 100.00 3.72e-28 REF NP_389331 "transition state regulator Abh [Bacillus subtilis subsp. subtilis str. 168]" 100.00 92 100.00 100.00 7.82e-29 REF WP_003222317 "transition state regulator Abh [Bacillus subtilis]" 100.00 92 100.00 100.00 9.20e-29 REF WP_003232335 "transition state regulator Abh [Bacillus subtilis]" 100.00 104 100.00 100.00 1.12e-28 REF WP_003238863 "MULTISPECIES: transition state regulator Abh [Bacillus]" 100.00 92 100.00 100.00 9.10e-29 REF WP_003244728 "MULTISPECIES: transition state regulator Abh [Bacillales]" 100.00 92 100.00 100.00 7.82e-29 SP P39758 "RecName: Full=Putative transition state regulator Abh [Bacillus subtilis subsp. subtilis str. 168]" 100.00 92 100.00 100.00 7.82e-29 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Antibiotic_resistance_protein_H 'Bacillus subtilis' 1423 Eubacteria . Bacillus Subtilis 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 $Antibiotic_resistance_protein_H 'recombinant technology' 'E. coli' Escherichia coli BL21(DE)3 plasmid PET21-b 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Antibiotic_resistance_protein_H 1.5 mM 1 2 '[U-95% 13C; U-90% 15N]' K-PO 20 mM . . . KCl 15 mM . . . EDTA 1 mM . . . DTT 1 mM . . . NaN3 0.02 % . . . D2O 5 % . . . H2O 95 % . . . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _Sample_label $sample_1 save_ save_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label $sample_1 save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HN(CA)CO _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HN(CO)CA _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_HNCACB _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_CBCA(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_HCCH-TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_H(CCO)NH _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_C(CO)NH _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '20mM Phosphate, 15mM KCl, 1mM EDTA, 1mM DTT' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 15 0.1 mM pH 5.5 0.1 pH temperature 305 0.2 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 TMS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.25144954 H20 H 1 protons ppm 4.74 internal direct . . . 1.0 TMS N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.1013291444 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_ _Experiment_label 1H15N_HSQC HNCO HN(CA)CO HNCA HN(CO)CA HNCACB CBCA(CO)NH HCCH-TOCSY H(CCO)NH C(CO)NH stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'AbhN subunit 1' _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 2 2 LYS HA H 5.117 0.001 1 2 2 2 LYS HB2 H 2.320 0.001 2 3 2 2 LYS HB3 H 2.245 0.001 2 4 2 2 LYS HG2 H 1.238 0.001 2 5 2 2 LYS HG3 H 1.169 0.001 2 6 2 2 LYS HD2 H 1.921 0.001 2 7 2 2 LYS HE2 H 3.436 0.001 2 8 2 2 LYS C C 177.443 0.2 1 9 2 2 LYS CA C 55.257 0.2 1 10 2 2 LYS CB C 34.390 0.2 1 11 2 2 LYS CG C 24.535 0.2 1 12 2 2 LYS CD C 29.268 0.2 1 13 2 2 LYS CE C 42.101 0.2 1 14 3 3 SER H H 9.219 0.001 1 15 3 3 SER HA H 4.816 0.001 1 16 3 3 SER HB2 H 4.198 0.001 2 17 3 3 SER HB3 H 4.288 0.001 2 18 3 3 SER C C 177.032 0.2 1 19 3 3 SER CA C 58.201 0.2 1 20 3 3 SER CB C 63.504 0.2 1 21 3 3 SER N N 119.819 0.2 1 22 4 4 ILE H H 8.563 0.001 1 23 4 4 ILE HA H 4.913 0.001 1 24 4 4 ILE HB H 2.458 0.001 1 25 4 4 ILE HG12 H 1.353 0.001 1 26 4 4 ILE HG13 H 1.598 0.001 1 27 4 4 ILE HG2 H 1.196 0.001 1 28 4 4 ILE HD1 H 1.275 0.001 1 29 4 4 ILE C C 181.054 0.2 1 30 4 4 ILE CA C 60.854 0.2 1 31 4 4 ILE CB C 38.741 0.2 1 32 4 4 ILE CG1 C 18.093 0.2 2 33 4 4 ILE CG2 C 27.165 0.2 1 34 4 4 ILE CD1 C 12.313 0.2 1 35 4 4 ILE N N 120.951 0.2 1 36 5 5 GLY H H 9.156 0.001 1 37 5 5 GLY HA2 H 4.173 0.001 2 38 5 5 GLY HA3 H 4.298 0.001 2 39 5 5 GLY C C 175.557 0.2 1 40 5 5 GLY CA C 45.674 0.2 1 41 5 5 GLY N N 113.180 0.2 1 42 6 6 VAL H H 8.204 0.001 1 43 6 6 VAL HA H 4.639 0.001 1 44 6 6 VAL HB H 2.184 0.001 1 45 6 6 VAL HG1 H 1.133 0.001 2 46 6 6 VAL HG2 H 0.756 0.001 2 47 6 6 VAL C C 175.627 0.2 1 48 6 6 VAL CA C 61.600 0.2 1 49 6 6 VAL CB C 34.153 0.2 1 50 6 6 VAL CG1 C 21.734 0.2 1 51 6 6 VAL CG2 C 20.844 0.2 1 52 6 6 VAL N N 120.061 0.2 1 53 7 7 VAL H H 8.680 0.001 1 54 7 7 VAL HA H 5.536 0.001 1 55 7 7 VAL HB H 2.041 0.001 1 56 7 7 VAL HG1 H 0.816 0.001 2 57 7 7 VAL HG2 H 0.828 0.001 2 58 7 7 VAL C C 179.012 0.2 1 59 7 7 VAL CA C 60.555 0.2 1 60 7 7 VAL CB C 33.265 0.2 1 61 7 7 VAL CG1 C 21.172 0.2 1 62 7 7 VAL CG2 C 19.252 0.2 1 63 7 7 VAL N N 127.116 0.2 1 64 8 8 ARG H H 9.504 0.001 1 65 8 8 ARG HA H 5.278 0.001 1 66 8 8 ARG HB2 H 2.578 0.001 2 67 8 8 ARG HB3 H 2.179 0.001 2 68 8 8 ARG HG2 H 2.288 0.001 2 69 8 8 ARG HG3 H 1.825 0.001 2 70 8 8 ARG HD2 H 3.657 0.001 2 71 8 8 ARG HD3 H 3.998 0.001 2 72 8 8 ARG C C 175.995 0.2 1 73 8 8 ARG CA C 52.959 0.2 1 74 8 8 ARG CB C 35.068 0.2 1 75 8 8 ARG CG C 27.021 0.2 1 76 8 8 ARG CD C 42.906 0.2 1 77 8 8 ARG N N 126.388 0.2 1 78 9 9 LYS H H 9.037 0.001 1 79 9 9 LYS HA H 5.273 0.001 1 80 9 9 LYS HB2 H 2.044 0.001 2 81 9 9 LYS HB3 H 2.389 0.001 2 82 9 9 LYS HD2 H 1.777 0.001 2 83 9 9 LYS HD3 H 1.679 0.001 2 84 9 9 LYS HE2 H 3.436 0.001 2 85 9 9 LYS C C 178.306 0.2 1 86 9 9 LYS CA C 55.420 0.2 1 87 9 9 LYS CB C 34.755 0.2 1 88 9 9 LYS CD C 29.324 0.2 1 89 9 9 LYS CE C 42.269 0.2 1 90 9 9 LYS N N 120.836 0.2 1 91 10 10 VAL H H 8.769 0.001 1 92 10 10 VAL HA H 4.520 0.001 1 93 10 10 VAL HB H 2.435 0.001 1 94 10 10 VAL HG1 H 1.351 0.001 2 95 10 10 VAL HG2 H 1.187 0.001 2 96 10 10 VAL C C 178.590 0.2 1 97 10 10 VAL CA C 62.379 0.2 1 98 10 10 VAL CB C 32.294 0.2 1 99 10 10 VAL CG1 C 21.677 0.2 1 100 10 10 VAL CG2 C 28.485 0.2 1 101 10 10 VAL N N 124.493 0.2 1 102 11 11 ASP H H 9.388 0.001 1 103 11 11 ASP HA H 4.973 0.001 1 104 11 11 ASP HB2 H 3.748 0.001 2 105 11 11 ASP HB3 H 3.212 0.001 2 106 11 11 ASP C C 178.757 0.2 1 107 11 11 ASP CA C 53.053 0.2 1 108 11 11 ASP CB C 41.464 0.2 1 109 11 11 ASP N N 129.762 0.2 1 110 12 12 GLU H H 9.540 0.001 1 111 12 12 GLU HA H 4.492 0.001 1 112 12 12 GLU HB2 H 2.501 0.001 2 113 12 12 GLU HB3 H 2.441 0.001 2 114 12 12 GLU HG2 H 2.468 0.001 2 115 12 12 GLU HG3 H 2.761 0.001 2 116 12 12 GLU C C 178.694 0.2 1 117 12 12 GLU CA C 59.177 0.2 1 118 12 12 GLU CB C 28.649 0.2 1 119 12 12 GLU CG C 36.383 0.2 1 120 12 12 GLU N N 114.299 0.2 1 121 13 13 LEU H H 8.795 0.001 1 122 13 13 LEU HA H 4.938 0.001 1 123 13 13 LEU HB2 H 1.994 0.001 2 124 13 13 LEU HG H 2.216 0.001 1 125 13 13 LEU HD1 H 1.334 0.001 2 126 13 13 LEU C C 178.730 0.2 1 127 13 13 LEU CA C 54.113 0.2 1 128 13 13 LEU CB C 42.263 0.2 1 129 13 13 LEU N N 121.685 0.2 1 130 14 14 GLY H H 8.866 0.001 1 131 14 14 GLY HA2 H 4.493 0.001 2 132 14 14 GLY HA3 H 3.639 0.001 2 133 14 14 GLY C C 175.125 0.2 1 134 14 14 GLY CA C 45.681 0.2 1 135 14 14 GLY N N 108.887 0.2 1 136 15 15 ARG H H 8.874 0.001 1 137 15 15 ARG HA H 5.657 0.001 1 138 15 15 ARG HB2 H 2.593 0.001 2 139 15 15 ARG HB3 H 2.225 0.001 2 140 15 15 ARG HG2 H 1.999 0.001 2 141 15 15 ARG HG3 H 1.812 0.001 2 142 15 15 ARG HD2 H 3.660 0.001 2 143 15 15 ARG HD3 H 3.088 0.001 2 144 15 15 ARG C C 178.182 0.2 1 145 15 15 ARG CA C 54.471 0.2 1 146 15 15 ARG CB C 31.955 0.2 1 147 15 15 ARG CG C 26.919 0.2 1 148 15 15 ARG CD C 43.114 0.2 1 149 15 15 ARG N N 118.159 0.2 1 150 16 16 ILE H H 9.003 0.001 1 151 16 16 ILE HA H 5.168 0.001 1 152 16 16 ILE HB H 2.008 0.001 1 153 16 16 ILE HG12 H 1.523 0.001 1 154 16 16 ILE HG2 H 1.283 0.001 1 155 16 16 ILE HD1 H 1.249 0.001 1 156 16 16 ILE C C 175.847 0.2 1 157 16 16 ILE CA C 58.625 0.2 1 158 16 16 ILE CB C 42.756 0.2 1 159 16 16 ILE CG1 C 27.361 0.2 2 160 16 16 ILE CG2 C 18.111 0.2 1 161 16 16 ILE CD1 C 15.017 0.2 1 162 16 16 ILE N N 116.412 0.2 1 163 17 17 VAL H H 8.652 0.001 1 164 17 17 VAL HA H 4.315 0.001 1 165 17 17 VAL HB H 2.311 0.001 1 166 17 17 VAL HG1 H 1.367 0.001 2 167 17 17 VAL HG2 H 1.236 0.001 2 168 17 17 VAL C C 176.876 0.2 1 169 17 17 VAL CA C 61.814 0.2 1 170 17 17 VAL CB C 32.571 0.2 1 171 17 17 VAL CG1 C 21.156 0.2 1 172 17 17 VAL CG2 C 28.221 0.2 1 173 17 17 VAL N N 125.137 0.2 1 174 18 18 MET H H 8.847 0.001 1 175 18 18 MET HA H 4.864 0.001 1 176 18 18 MET HB2 H 2.130 0.001 2 177 18 18 MET HB3 H 2.835 0.001 2 178 18 18 MET HG2 H 2.589 0.001 2 179 18 18 MET HE H 2.155 0.001 1 180 18 18 MET C C 175.425 0.2 1 181 18 18 MET CA C 53.150 0.2 1 182 18 18 MET CB C 32.253 0.2 1 183 18 18 MET CG C 32.795 0.2 1 184 18 18 MET CE C 17.435 0.2 1 185 18 18 MET N N 125.803 0.2 1 186 19 19 PRO HA H 4.808 0.001 1 187 19 19 PRO HB2 H 2.849 0.001 2 188 19 19 PRO HB3 H 2.131 0.001 2 189 19 19 PRO HG2 H 1.838 0.001 2 190 19 19 PRO HG3 H 1.952 0.001 2 191 19 19 PRO HD2 H 4.137 0.001 2 192 19 19 PRO HD3 H 3.211 0.001 2 193 19 19 PRO C C 179.820 0.2 1 194 19 19 PRO CA C 62.709 0.2 1 195 19 19 PRO CB C 32.301 0.2 1 196 19 19 PRO CG C 27.771 0.2 1 197 19 19 PRO CD C 51.025 0.2 1 198 20 20 ILE H H 9.432 0.001 1 199 20 20 ILE HA H 4.240 0.001 1 200 20 20 ILE HB H 2.256 0.001 1 201 20 20 ILE HG12 H 1.763 0.001 1 202 20 20 ILE HG13 H 1.604 0.001 1 203 20 20 ILE HG2 H 1.337 0.001 1 204 20 20 ILE HD1 H 1.305 0.001 1 205 20 20 ILE C C 178.042 0.2 1 206 20 20 ILE CA C 63.745 0.2 1 207 20 20 ILE CB C 38.236 0.2 1 208 20 20 ILE CG1 C 29.451 0.2 2 209 20 20 ILE CG2 C 17.310 0.2 1 210 20 20 ILE CD1 C 13.693 0.2 1 211 20 20 ILE N N 128.001 0.2 1 212 21 21 GLU H H 10.317 0.001 1 213 21 21 GLU HA H 4.362 0.001 1 214 21 21 GLU HB2 H 2.364 0.001 2 215 21 21 GLU HB3 H 2.289 0.001 2 216 21 21 GLU HG2 H 2.711 0.001 2 217 21 21 GLU HG3 H 2.666 0.001 2 218 21 21 GLU C C 181.107 0.2 1 219 21 21 GLU CA C 60.126 0.2 1 220 21 21 GLU CB C 28.263 0.2 1 221 21 21 GLU CG C 36.448 0.2 1 222 21 21 GLU N N 121.424 0.2 1 223 22 22 LEU H H 7.500 0.001 1 224 22 22 LEU HA H 4.582 0.001 1 225 22 22 LEU HB2 H 1.928 0.001 2 226 22 22 LEU HG H 2.217 0.001 1 227 22 22 LEU HD1 H 1.167 0.001 2 228 22 22 LEU HD2 H 1.395 0.001 2 229 22 22 LEU C C 179.461 0.2 1 230 22 22 LEU CA C 57.296 0.2 1 231 22 22 LEU CB C 41.441 0.2 1 232 22 22 LEU CG C 29.848 0.2 1 233 22 22 LEU N N 119.081 0.2 1 234 23 23 ARG H H 8.033 0.001 1 235 23 23 ARG HA H 4.156 0.001 1 236 23 23 ARG HB2 H 2.697 0.001 2 237 23 23 ARG HB3 H 2.359 0.001 2 238 23 23 ARG HG2 H 1.933 0.001 2 239 23 23 ARG HG3 H 1.652 0.001 2 240 23 23 ARG HD2 H 3.520 0.001 2 241 23 23 ARG C C 180.741 0.2 1 242 23 23 ARG CA C 60.870 0.2 1 243 23 23 ARG CB C 29.113 0.2 1 244 23 23 ARG CG C 30.145 0.2 1 245 23 23 ARG CD C 43.726 0.2 1 246 23 23 ARG N N 117.564 0.2 1 247 24 24 ARG H H 9.014 0.001 1 248 24 24 ARG HA H 4.544 0.001 1 249 24 24 ARG HB2 H 2.734 0.001 2 250 24 24 ARG HB3 H 2.891 0.001 2 251 24 24 ARG HG2 H 2.146 0.001 2 252 24 24 ARG HG3 H 2.030 0.001 2 253 24 24 ARG HD2 H 3.554 0.001 2 254 24 24 ARG C C 181.226 0.2 1 255 24 24 ARG CA C 58.721 0.2 1 256 24 24 ARG CB C 30.717 0.2 1 257 24 24 ARG CG C 27.763 0.2 1 258 24 24 ARG CD C 43.387 0.2 1 259 24 24 ARG N N 117.837 0.2 1 260 25 25 ALA H H 7.830 0.001 1 261 25 25 ALA HA H 4.528 0.001 1 262 25 25 ALA HB H 1.925 0.001 1 263 25 25 ALA C C 180.233 0.2 1 264 25 25 ALA CA C 54.793 0.2 1 265 25 25 ALA CB C 17.714 0.2 1 266 25 25 ALA N N 121.729 0.2 1 267 26 26 LEU H H 7.712 0.001 1 268 26 26 LEU HA H 4.797 0.001 1 269 26 26 LEU HB2 H 1.196 0.001 2 270 26 26 LEU HB3 H 2.081 0.001 2 271 26 26 LEU HG H 2.777 0.001 1 272 26 26 LEU HD1 H 0.150 0.001 2 273 26 26 LEU C C 177.627 0.2 1 274 26 26 LEU CA C 54.501 0.2 1 275 26 26 LEU CB C 43.084 0.2 1 276 26 26 LEU N N 116.748 0.2 1 277 27 27 ASP H H 8.216 0.001 1 278 27 27 ASP HA H 4.633 0.001 1 279 27 27 ASP HB2 H 3.519 0.001 2 280 27 27 ASP HB3 H 2.811 0.001 2 281 27 27 ASP C C 176.231 0.2 1 282 27 27 ASP CA C 55.155 0.2 1 283 27 27 ASP CB C 39.509 0.2 1 284 27 27 ASP N N 120.142 0.2 1 285 28 28 ILE H H 8.871 0.001 1 286 28 28 ILE HA H 4.690 0.001 1 287 28 28 ILE HB H 1.958 0.001 1 288 28 28 ILE HG12 H 1.257 0.001 1 289 28 28 ILE HG2 H 1.187 0.001 1 290 28 28 ILE HD1 H 1.071 0.001 1 291 28 28 ILE C C 176.519 0.2 1 292 28 28 ILE CA C 60.461 0.2 1 293 28 28 ILE CB C 39.166 0.2 1 294 28 28 ILE CG2 C 18.389 0.2 1 295 28 28 ILE CD1 C 13.786 0.2 1 296 28 28 ILE N N 117.995 0.2 1 297 29 29 ALA H H 10.089 0.001 1 298 29 29 ALA HA H 4.883 0.001 1 299 29 29 ALA HB H 1.769 0.001 1 300 29 29 ALA C C 179.363 0.2 1 301 29 29 ALA CA C 49.970 0.2 1 302 29 29 ALA CB C 21.084 0.2 1 303 29 29 ALA N N 111.534 0.2 1 304 30 30 ILE H H 8.333 0.001 1 305 30 30 ILE HA H 3.968 0.001 1 306 30 30 ILE HB H 2.205 0.001 1 307 30 30 ILE HG12 H 1.435 0.001 1 308 30 30 ILE HG2 H 1.366 0.001 1 309 30 30 ILE HD1 H 1.205 0.001 1 310 30 30 ILE C C 178.785 0.2 1 311 30 30 ILE CA C 63.610 0.2 1 312 30 30 ILE CB C 37.373 0.2 1 313 30 30 ILE CG1 C 28.309 0.2 2 314 30 30 ILE CG2 C 18.456 0.2 1 315 30 30 ILE CD1 C 13.636 0.2 1 316 30 30 ILE N N 118.240 0.2 1 317 31 31 LYS H H 8.295 0.001 1 318 31 31 LYS HA H 4.431 0.001 1 319 31 31 LYS HB2 H 2.499 0.001 2 320 31 31 LYS HB3 H 2.716 0.001 2 321 31 31 LYS HG2 H 2.087 0.001 2 322 31 31 LYS HG3 H 1.823 0.001 2 323 31 31 LYS HE2 H 3.368 0.001 2 324 31 31 LYS C C 177.618 0.2 1 325 31 31 LYS CA C 59.083 0.2 1 326 31 31 LYS CB C 30.173 0.2 1 327 31 31 LYS CG C 25.755 0.2 1 328 31 31 LYS CD C 29.076 0.2 1 329 31 31 LYS CE C 42.006 0.2 1 330 31 31 LYS N N 118.262 0.2 1 331 32 32 ASP H H 8.334 0.001 1 332 32 32 ASP HA H 5.312 0.001 1 333 32 32 ASP HB2 H 3.610 0.001 2 334 32 32 ASP HB3 H 3.142 0.001 2 335 32 32 ASP C C 177.290 0.2 1 336 32 32 ASP CA C 55.416 0.2 1 337 32 32 ASP CB C 41.746 0.2 1 338 32 32 ASP N N 120.515 0.2 1 339 33 33 SER H H 9.194 0.001 1 340 33 33 SER HA H 5.538 0.001 1 341 33 33 SER HB2 H 4.306 0.001 2 342 33 33 SER HB3 H 4.008 0.001 2 343 33 33 SER C C 174.685 0.2 1 344 33 33 SER CA C 58.441 0.2 1 345 33 33 SER CB C 65.734 0.2 1 346 33 33 SER N N 113.984 0.2 1 347 34 34 ILE H H 9.677 0.001 1 348 34 34 ILE HA H 4.913 0.001 1 349 34 34 ILE HB H 2.086 0.001 1 350 34 34 ILE HG12 H 1.537 0.001 1 351 34 34 ILE HD1 H 0.921 0.001 1 352 34 34 ILE C C 174.891 0.2 1 353 34 34 ILE CA C 58.172 0.2 1 354 34 34 ILE CB C 40.694 0.2 1 355 34 34 ILE CG2 C 19.056 0.2 1 356 34 34 ILE CD1 C 12.515 0.2 1 357 34 34 ILE N N 123.751 0.2 1 358 35 35 GLU H H 9.649 0.001 1 359 35 35 GLU HA H 5.382 0.001 1 360 35 35 GLU HB2 H 2.392 0.001 2 361 35 35 GLU HB3 H 2.155 0.001 2 362 35 35 GLU HG2 H 2.170 0.001 2 363 35 35 GLU HG3 H 2.400 0.001 2 364 35 35 GLU C C 175.778 0.2 1 365 35 35 GLU CA C 54.330 0.2 1 366 35 35 GLU CB C 33.139 0.2 1 367 35 35 GLU CG C 36.510 0.2 1 368 35 35 GLU N N 126.362 0.2 1 369 36 36 PHE H H 8.648 0.001 1 370 36 36 PHE HA H 4.879 0.001 1 371 36 36 PHE HB2 H 3.112 0.001 2 372 36 36 PHE HB3 H 2.742 0.001 2 373 36 36 PHE C C 177.079 0.2 1 374 36 36 PHE CA C 56.893 0.2 1 375 36 36 PHE CB C 42.835 0.2 1 376 36 36 PHE N N 121.596 0.2 1 377 37 37 PHE H H 9.982 0.001 1 378 37 37 PHE HA H 5.541 0.001 1 379 37 37 PHE HB2 H 3.394 0.001 2 380 37 37 PHE C C 176.315 0.2 1 381 37 37 PHE CA C 55.981 0.2 1 382 37 37 PHE CB C 42.905 0.2 1 383 37 37 PHE N N 119.742 0.2 1 384 38 38 VAL H H 9.317 0.001 1 385 38 38 VAL HA H 5.317 0.001 1 386 38 38 VAL HB H 2.377 0.001 1 387 38 38 VAL HG1 H 1.098 0.001 2 388 38 38 VAL HG2 H 1.378 0.001 2 389 38 38 VAL C C 176.703 0.2 1 390 38 38 VAL CA C 61.022 0.2 1 391 38 38 VAL CB C 34.762 0.2 1 392 38 38 VAL CG1 C 21.517 0.2 1 393 38 38 VAL CG2 C 28.497 0.2 1 394 38 38 VAL N N 119.894 0.2 1 395 39 39 ASP H H 9.160 0.001 1 396 39 39 ASP HA H 5.283 0.001 1 397 39 39 ASP HB2 H 3.104 0.001 2 398 39 39 ASP HB3 H 2.683 0.001 2 399 39 39 ASP C C 177.653 0.2 1 400 39 39 ASP CA C 53.130 0.2 1 401 39 39 ASP CB C 42.950 0.2 1 402 39 39 ASP N N 127.451 0.2 1 403 40 40 GLY H H 9.318 0.001 1 404 40 40 GLY HA2 H 3.993 0.001 2 405 40 40 GLY HA3 H 4.459 0.001 2 406 40 40 GLY C C 175.325 0.2 1 407 40 40 GLY CA C 47.720 0.2 1 408 40 40 GLY N N 115.990 0.2 1 409 41 41 ASP H H 8.845 0.001 1 410 41 41 ASP HA H 4.963 0.001 1 411 41 41 ASP HB2 H 2.967 0.001 2 412 41 41 ASP HB3 H 3.369 0.001 2 413 41 41 ASP C C 175.973 0.2 1 414 41 41 ASP CA C 52.957 0.2 1 415 41 41 ASP CB C 39.890 0.2 1 416 41 41 ASP N N 127.450 0.2 1 417 42 42 LYS H H 8.153 0.001 1 418 42 42 LYS HA H 5.327 0.001 1 419 42 42 LYS HB2 H 1.967 0.001 2 420 42 42 LYS HB3 H 2.423 0.001 2 421 42 42 LYS HG2 H 1.365 0.001 2 422 42 42 LYS HG3 H 1.197 0.001 2 423 42 42 LYS HE2 H 3.874 0.001 2 424 42 42 LYS HE3 H 4.550 0.001 2 425 42 42 LYS C C 176.616 0.2 1 426 42 42 LYS CA C 54.848 0.2 1 427 42 42 LYS CB C 34.777 0.2 1 428 42 42 LYS CG C 21.987 0.2 1 429 42 42 LYS CE C 44.728 0.2 1 430 42 42 LYS N N 117.326 0.2 1 431 43 43 ILE H H 9.002 0.001 1 432 43 43 ILE HA H 5.202 0.001 1 433 43 43 ILE HB H 2.181 0.001 1 434 43 43 ILE HG12 H 2.060 0.001 1 435 43 43 ILE HG2 H 1.446 0.001 1 436 43 43 ILE HD1 H 1.113 0.001 1 437 43 43 ILE C C 175.912 0.2 1 438 43 43 ILE CA C 59.823 0.2 1 439 43 43 ILE CB C 40.402 0.2 1 440 43 43 ILE CG1 C 23.752 0.2 2 441 43 43 ILE CG2 C 18.566 0.2 1 442 43 43 ILE CD1 C 14.141 0.2 1 443 43 43 ILE N N 121.710 0.2 1 444 44 44 ILE H H 9.598 0.001 1 445 44 44 ILE HA H 5.465 0.001 1 446 44 44 ILE HB H 2.138 0.001 1 447 44 44 ILE HG12 H 1.890 0.001 1 448 44 44 ILE HG13 H 1.587 0.001 1 449 44 44 ILE HG2 H 1.231 0.001 1 450 44 44 ILE HD1 H 1.218 0.001 1 451 44 44 ILE C C 175.682 0.2 1 452 44 44 ILE CA C 58.380 0.2 1 453 44 44 ILE CB C 39.763 0.2 1 454 44 44 ILE CG1 C 29.026 0.2 2 455 44 44 ILE CG2 C 19.113 0.2 1 456 44 44 ILE CD1 C 14.901 0.2 1 457 44 44 ILE N N 128.211 0.2 1 458 45 45 LEU H H 9.968 0.001 1 459 45 45 LEU HA H 5.703 0.001 1 460 45 45 LEU HB2 H 1.603 0.001 2 461 45 45 LEU HG H 2.001 0.001 1 462 45 45 LEU HD1 H 0.796 0.001 2 463 45 45 LEU HD2 H 1.218 0.001 2 464 45 45 LEU C C 175.134 0.2 1 465 45 45 LEU CA C 53.542 0.2 1 466 45 45 LEU CB C 33.293 0.2 1 467 45 45 LEU N N 127.105 0.2 1 468 46 46 LYS H H 8.876 0.001 1 469 46 46 LYS HA H 5.188 0.001 1 470 46 46 LYS HE2 H 3.245 0.001 2 471 46 46 LYS HE3 H 3.103 0.001 2 472 46 46 LYS C C 177.316 0.2 1 473 46 46 LYS CA C 54.465 0.2 1 474 46 46 LYS CB C 37.379 0.2 1 475 46 46 LYS N N 118.459 0.2 1 476 47 47 LYS H H 9.520 0.001 1 477 47 47 LYS HA H 4.626 0.001 1 478 47 47 LYS HB2 H 2.245 0.001 2 479 47 47 LYS HB3 H 2.080 0.001 2 480 47 47 LYS HG2 H 1.226 0.001 2 481 47 47 LYS HG3 H 1.340 0.001 2 482 47 47 LYS HD2 H 2.107 0.001 2 483 47 47 LYS HD3 H 2.039 0.001 2 484 47 47 LYS HE2 H 3.493 0.001 2 485 47 47 LYS C C 178.000 0.2 1 486 47 47 LYS CA C 58.303 0.2 1 487 47 47 LYS CB C 32.918 0.2 1 488 47 47 LYS CG C 20.906 0.2 1 489 47 47 LYS CD C 29.065 0.2 1 490 47 47 LYS N N 123.096 0.2 1 491 48 48 TYR H H 9.037 0.001 1 492 48 48 TYR HA H 4.975 0.001 1 493 48 48 TYR HB2 H 3.010 0.001 2 494 48 48 TYR HB3 H 3.382 0.001 2 495 48 48 TYR C C 175.673 0.2 1 496 48 48 TYR CA C 57.827 0.2 1 497 48 48 TYR CB C 39.275 0.2 1 498 48 48 TYR N N 128.804 0.2 1 499 49 49 LYS H H 8.499 0.001 1 500 49 49 LYS HA H 4.527 0.001 1 501 49 49 LYS HB2 H 1.927 0.001 2 502 49 49 LYS HB3 H 2.039 0.001 2 503 49 49 LYS HD2 H 1.715 0.001 2 504 49 49 LYS C C 176.210 0.2 1 505 49 49 LYS CA C 53.198 0.2 1 506 49 49 LYS CB C 33.319 0.2 1 507 49 49 LYS N N 129.791 0.2 1 508 50 50 PRO HA H 4.521 0.001 1 509 50 50 PRO HB2 H 2.600 0.001 2 510 50 50 PRO HB3 H 2.295 0.001 2 511 50 50 PRO HG2 H 1.805 0.001 2 512 50 50 PRO HD2 H 3.869 0.001 2 513 50 50 PRO HD3 H 3.575 0.001 2 514 50 50 PRO C C 178.307 0.2 1 515 50 50 PRO CA C 62.861 0.2 1 516 50 50 PRO CB C 31.980 0.2 1 517 50 50 PRO CG C 27.065 0.2 1 518 50 50 PRO CD C 50.301 0.2 1 519 51 51 HIS H H 8.803 0.001 1 520 51 51 HIS HA H 5.036 0.001 1 521 51 51 HIS HB2 H 3.617 0.001 2 522 51 51 HIS C C 177.188 0.2 1 523 51 51 HIS CA C 55.609 0.2 1 524 51 51 HIS CB C 29.906 0.2 1 525 51 51 HIS N N 119.420 0.2 1 526 52 52 GLY H H 8.754 0.001 1 527 52 52 GLY HA2 H 4.363 0.001 2 528 52 52 GLY HA3 H 4.408 0.001 2 529 52 52 GLY C C 175.641 0.2 1 530 52 52 GLY CA C 45.233 0.2 1 531 52 52 GLY N N 110.851 0.2 1 532 53 53 VAL H H 8.461 0.001 1 533 53 53 VAL HA H 4.591 0.001 1 534 53 53 VAL HB H 2.531 0.001 1 535 53 53 VAL HG1 H 0.831 0.001 2 536 53 53 VAL HG2 H 1.336 0.001 2 537 53 53 VAL C C 177.162 0.2 1 538 53 53 VAL CA C 62.384 0.2 1 539 53 53 VAL CB C 32.665 0.2 1 540 53 53 VAL CG1 C 21.087 0.2 1 541 53 53 VAL CG2 C 20.503 0.2 1 542 53 53 VAL N N 119.803 0.2 1 543 54 54 CYS H H 8.425 0.001 1 544 54 54 CYS HA H 4.769 0.001 1 545 54 54 CYS HB2 H 3.703 0.001 2 546 54 54 CYS HB3 H 3.309 0.001 2 547 54 54 CYS C C 180.232 0.2 1 548 54 54 CYS CA C 59.405 0.2 1 549 54 54 CYS CB C 29.044 0.2 1 550 54 54 CYS N N 126.815 0.2 1 stop_ save_