data_4677 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the Cysteine-rich Domain of the Escherichia coli Chaperone Protein DnaJ ; _BMRB_accession_number 4677 _BMRB_flat_file_name bmr4677.str _Entry_type original _Submission_date 2000-03-02 _Accession_date 2000-03-02 _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 Martinez-Yamout Maria . . 2 Legge Glen B . 3 Zhang Ouwen . . 4 Wright Peter E. . 5 Dyson Jane . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 422 "13C chemical shifts" 300 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-04 update BMRB 'update entry release, etc.' 2001-05-03 original author 'original release' stop_ _Original_release_date 2000-03-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of the Cysteine-rich Domain of the Escherichia coli Chaperone Protein DnaJ ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20351465 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Martinez-Yamout Maria . . 2 Legge Glen B . 3 Zhang Ouwen . . 4 Wright Peter E. . 5 Dyson Jane . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 300 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 805 _Page_last 818 _Year 2000 _Details . loop_ _Keyword NMR 'chaperone domain' 'distance geometry' 'protein folding' 'simulated annealing' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full 'Delaglio et al J. Biomol. NMR 6 277 (1995)' _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 F . . 2 Grzesiek S . . 3 Vuister 'G W' W. . 4 Zhu G . . 5 Pfeifer J . . 6 Bax A . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _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 ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; save_ save_ref_2 _Saveframe_category citation _Citation_full 'Johnson and Blevins J. Chem. Phys. 29, 1012 (1994)' _Citation_title ; NMRView: A computer program for the visualization and analysis of NMR data. ; _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Johnson . A. . 2 Blevins . A. . stop_ _Journal_abbreviation 'J. Chem. Phys.' _Journal_name_full . _Journal_volume 29 _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 1012 _Page_last 1014 _Year 1994 _Details . save_ ################################## # Molecular system description # ################################## save_system_CRD _Saveframe_category molecular_system _Mol_system_name 'cysteine-rich domain of DnaJ Chaperone' _Abbreviation_common CRD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'CRD monomer' $CRD Zn1 $ZN Zn2 $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function ; subunit of chaperone DnaJ, exact function of subunit unknown thought to bind to unfolded proteins and thought to mediate interaction of DnaJ with DnaK ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_CRD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cysteine-rich domain of DnaJ' _Abbreviation_common CRD _Molecular_mass 8518 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; GVTKEIRIPTLEECDVCHGS GAKPGTQPQTCPTCHGSGQV QMRQGFFAVQQTCPHCQGRG TLIKDPCNKCHGHGRVERS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 THR 4 LYS 5 GLU 6 ILE 7 ARG 8 ILE 9 PRO 10 THR 11 LEU 12 GLU 13 GLU 14 CYS 15 ASP 16 VAL 17 CYS 18 HIS 19 GLY 20 SER 21 GLY 22 ALA 23 LYS 24 PRO 25 GLY 26 THR 27 GLN 28 PRO 29 GLN 30 THR 31 CYS 32 PRO 33 THR 34 CYS 35 HIS 36 GLY 37 SER 38 GLY 39 GLN 40 VAL 41 GLN 42 MET 43 ARG 44 GLN 45 GLY 46 PHE 47 PHE 48 ALA 49 VAL 50 GLN 51 GLN 52 THR 53 CYS 54 PRO 55 HIS 56 CYS 57 GLN 58 GLY 59 ARG 60 GLY 61 THR 62 LEU 63 ILE 64 LYS 65 ASP 66 PRO 67 CYS 68 ASN 69 LYS 70 CYS 71 HIS 72 GLY 73 HIS 74 GLY 75 ARG 76 VAL 77 GLU 78 ARG 79 SER stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1EXK 'Solution Structure Of The Cysteine-Rich Domain Of The Escherichia Coli Chaperone Protein Dnaj' 98.73 79 100.00 100.00 1.58e-37 DBJ BAB33438 'DnaJ protein [Escherichia coli O157:H7 str. Sakai]' 100.00 376 100.00 100.00 8.32e-41 DBJ BAB96590 'chaperone Hsp40, co-chaperone with DnaK [Escherichia coli W3110]' 100.00 376 100.00 100.00 8.18e-41 DBJ BAF79748 'DnaJ [Escherichia coli]' 100.00 239 100.00 100.00 8.18e-40 DBJ BAF79749 'DnaJ [Escherichia fergusonii]' 100.00 239 100.00 100.00 8.18e-40 DBJ BAF79793 'DnaJ [Shigella boydii]' 100.00 239 100.00 100.00 8.82e-40 GenBank AAA00009 'DnaJ [Escherichia coli]' 100.00 376 100.00 100.00 8.18e-41 GenBank AAA23693 'heat shock protein dnaJ' 100.00 376 100.00 100.00 8.18e-41 GenBank AAC73126 'chaperone Hsp40, co-chaperone with DnaK [Escherichia coli str. K-12 substr. MG1655]' 100.00 376 100.00 100.00 8.18e-41 GenBank AAG54315 'chaperone with DnaK; heat shock protein [Escherichia coli O157:H7 EDL933]' 100.00 376 100.00 100.00 8.32e-41 GenBank AAN41681 'chaperone with DnaK; heat shock protein [Shigella flexneri 2a str. 301]' 100.00 376 100.00 100.00 7.46e-41 REF AP_000679 'chaperone Hsp40, co-chaperone with DnaK [Escherichia coli W3110]' 100.00 376 100.00 100.00 8.18e-41 REF NP_285707 'chaperone protein DnaJ [Escherichia coli O157:H7 EDL933]' 100.00 376 100.00 100.00 8.32e-41 REF NP_308042 'chaperone protein DnaJ [Escherichia coli O157:H7 str. Sakai]' 100.00 376 100.00 100.00 8.32e-41 REF NP_414556 'chaperone Hsp40, co-chaperone with DnaK [Escherichia coli str. K-12 substr. MG1655]' 100.00 376 100.00 100.00 8.18e-41 REF NP_705974 'chaperone protein DnaJ [Shigella flexneri 2a str. 301]' 100.00 376 100.00 100.00 7.46e-41 SWISS-PROT A7ZHA5 'Chaperone protein dnaJ' 100.00 376 100.00 100.00 8.32e-41 SWISS-PROT A7ZVV8 'Chaperone protein dnaJ' 100.00 376 100.00 100.00 8.32e-41 SWISS-PROT B1IRF9 'Chaperone protein dnaJ' 100.00 376 100.00 100.00 8.32e-41 SWISS-PROT P08622 'Chaperone protein dnaJ (Heat shock protein J) (HSP40)' 100.00 376 100.00 100.00 8.18e-41 SWISS-PROT Q0T8H5 'Chaperone protein dnaJ' 100.00 376 100.00 100.00 7.78e-41 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Aug 24 13:33:23 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CRD 'E. coli' 562 Bacteria . Escherichia coli stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $CRD 'recombinant technology' . . . . . 'artificial gene was synthesized corresponding to the putative domain' 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 $CRD 0.6 mM 0.5 0.7 '[U-95% 13C; U-90% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 97 loop_ _Task 'transform and plotting' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task transform stop_ _Details . _Citation_label $ref_1 save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Task 'plotting and analysis' stop_ _Details . _Citation_label $ref_2 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Brruker _Model DMX _Field_strength 750 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Brruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Brruker _Model AMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_C(CO)NH-TOOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH-TOOCSY _Sample_label $sample_1 save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_15N-edited_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY' _Sample_label $sample_1 save_ save_15N-edited_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY' _Sample_label $sample_1 save_ save_13C-edited_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY' _Sample_label $sample_1 save_ save_13C,_15N-edited_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C, 15N-edited NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.2 pH temperature 293 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 C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 H2O H 1 protons ppm 4.84 internal direct . internal . 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label CBCA(CO)NH stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'CRD monomer' _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 . 1 GLY HA2 H 3.86 0.02 . 2 . 1 GLY HA3 H 3.86 0.02 . 3 . 1 GLY CA C 43.60 0.20 . 4 . 2 VAL HA H 4.26 0.02 . 5 . 2 VAL HB H 2.11 0.02 . 6 . 2 VAL HG1 H 0.97 0.02 . 7 . 2 VAL HG2 H 0.97 0.02 . 8 . 2 VAL C C 176.51 0.20 . 9 . 2 VAL CA C 62.42 0.20 . 10 . 2 VAL CB C 32.82 0.20 . 11 . 2 VAL CG1 C 21.20 0.20 . 12 . 2 VAL CG2 C 20.40 0.20 . 13 . 3 THR H H 8.38 0.02 . 14 . 3 THR HA H 4.33 0.02 . 15 . 3 THR HB H 4.15 0.02 . 16 . 3 THR HG2 H 1.21 0.02 . 17 . 3 THR C C 174.20 0.20 . 18 . 3 THR CA C 61.76 0.20 . 19 . 3 THR CB C 69.96 0.20 . 20 . 3 THR CG2 C 21.70 0.20 . 21 . 3 THR N N 119.80 0.20 . 22 . 4 LYS H H 8.47 0.02 . 23 . 4 LYS HA H 4.29 0.02 . 24 . 4 LYS HB2 H 1.80 0.02 . 25 . 4 LYS HB3 H 1.72 0.02 . 26 . 4 LYS HG2 H 1.42 0.02 . 27 . 4 LYS HG3 H 1.42 0.02 . 28 . 4 LYS HD2 H 1.65 0.02 . 29 . 4 LYS HD3 H 1.65 0.02 . 30 . 4 LYS HE2 H 2.90 0.02 . 31 . 4 LYS HE3 H 2.90 0.02 . 32 . 4 LYS C C 176.12 0.20 . 33 . 4 LYS CA C 56.23 0.20 . 34 . 4 LYS CB C 33.29 0.20 . 35 . 4 LYS CG C 24.99 0.20 . 36 . 4 LYS CD C 29.31 0.20 . 37 . 4 LYS CE C 42.81 0.20 . 38 . 4 LYS N N 125.38 0.20 . 39 . 5 GLU H H 8.48 0.02 . 40 . 5 GLU HA H 4.25 0.02 . 41 . 5 GLU HB2 H 1.98 0.02 . 42 . 5 GLU HB3 H 2.25 0.02 . 43 . 5 GLU HG2 H 2.21 0.02 . 44 . 5 GLU HG3 H 2.26 0.02 . 45 . 5 GLU C C 174.75 0.20 . 46 . 5 GLU CA C 56.22 0.20 . 47 . 5 GLU CB C 30.23 0.20 . 48 . 5 GLU CG C 36.32 0.20 . 49 . 5 GLU N N 123.81 0.20 . 50 . 6 ILE H H 8.35 0.02 . 51 . 6 ILE HA H 4.13 0.02 . 52 . 6 ILE HB H 1.85 0.02 . 53 . 6 ILE HG12 H 1.19 0.02 . 54 . 6 ILE HG13 H 1.49 0.02 . 55 . 6 ILE HG2 H 0.86 0.02 . 56 . 6 ILE HD1 H 0.88 0.02 . 57 . 6 ILE C C 175.86 0.20 . 58 . 6 ILE CA C 60.72 0.20 . 59 . 6 ILE CB C 38.42 0.20 . 60 . 6 ILE CG1 C 27.35 0.20 . 61 . 6 ILE CG2 C 12.98 0.20 . 62 . 6 ILE CD1 C 17.49 0.20 . 63 . 6 ILE N N 124.21 0.20 . 64 . 7 ARG H H 8.49 0.02 . 65 . 7 ARG HA H 4.39 0.02 . 66 . 7 ARG HB2 H 1.79 0.02 . 67 . 7 ARG HG2 H 1.63 0.02 . 68 . 7 ARG HG3 H 1.52 0.02 . 69 . 7 ARG HD2 H 3.17 0.02 . 70 . 7 ARG C C 175.64 0.20 . 71 . 7 ARG CA C 55.35 0.20 . 72 . 7 ARG CB C 31.07 0.20 . 73 . 7 ARG CG C 27.39 0.20 . 74 . 7 ARG CD C 43.27 0.20 . 75 . 7 ARG N N 127.25 0.20 . 76 . 8 ILE H H 8.43 0.02 . 77 . 8 ILE HA H 4.46 0.02 . 78 . 8 ILE HB H 1.86 0.02 . 79 . 8 ILE HG12 H 1.18 0.02 . 80 . 8 ILE HG13 H 1.52 0.02 . 81 . 8 ILE HG2 H 0.85 0.02 . 82 . 8 ILE HD1 H 0.96 0.02 . 83 . 8 ILE CA C 58.41 0.20 . 84 . 8 ILE CB C 38.58 0.20 . 85 . 8 ILE CG1 C 26.94 0.20 . 86 . 8 ILE CG2 C 12.75 0.20 . 87 . 8 ILE CD1 C 17.13 0.20 . 88 . 8 ILE N N 126.35 0.20 . 89 . 9 PRO HA H 4.48 0.02 . 90 . 9 PRO HB2 H 1.84 0.02 . 91 . 9 PRO HB3 H 2.28 0.02 . 92 . 9 PRO HG2 H 2.02 0.02 . 93 . 9 PRO HG3 H 1.97 0.02 . 94 . 9 PRO HD2 H 3.73 0.02 . 95 . 9 PRO HD3 H 3.90 0.02 . 96 . 9 PRO C C 176.69 0.20 . 97 . 9 PRO CA C 63.36 0.20 . 98 . 9 PRO CB C 32.57 0.20 . 99 . 9 PRO CG C 27.40 0.20 . 100 . 9 PRO CD C 51.00 0.20 . 101 . 10 THR H H 8.48 0.02 . 102 . 10 THR HA H 4.32 0.02 . 103 . 10 THR HB H 4.15 0.02 . 104 . 10 THR HG2 H 1.23 0.02 . 105 . 10 THR CA C 61.65 0.20 . 106 . 10 THR CB C 70.15 0.20 . 107 . 10 THR CG2 C 21.76 0.20 . 108 . 10 THR N N 116.80 0.20 . 109 . 11 LEU H H 8.35 0.20 . 110 . 11 LEU HA H 4.75 0.02 . 111 . 11 LEU HB2 H 1.24 0.02 . 112 . 11 LEU HB3 H 1.66 0.02 . 113 . 11 LEU HG H 1.57 0.02 . 114 . 11 LEU HD1 H 0.81 0.02 . 115 . 11 LEU HD2 H 0.71 0.02 . 116 . 11 LEU C C 176.45 0.20 . 117 . 11 LEU CA C 54.12 0.20 . 118 . 11 LEU CB C 43.83 0.20 . 119 . 11 LEU CG C 27.32 0.20 . 120 . 11 LEU CD1 C 25.28 0.20 . 121 . 11 LEU CD2 C 23.56 0.20 . 122 . 11 LEU N N 125.07 0.20 . 123 . 12 GLU H H 8.87 0.02 . 124 . 12 GLU HA H 4.58 0.02 . 125 . 12 GLU HB2 H 1.91 0.02 . 126 . 12 GLU HB3 H 2.02 0.02 . 127 . 12 GLU HG2 H 2.17 0.02 . 128 . 12 GLU HG3 H 2.19 0.02 . 129 . 12 GLU CA C 54.11 0.20 . 130 . 12 GLU CB C 33.12 0.20 . 131 . 12 GLU CG C 35.68 0.20 . 132 . 12 GLU N N 121.72 0.20 . 133 . 13 GLU H H 8.72 0.02 . 134 . 13 GLU HA H 4.05 0.02 . 135 . 13 GLU HB2 H 1.89 0.02 . 136 . 13 GLU HB3 H 2.06 0.02 . 137 . 13 GLU HG2 H 2.09 0.02 . 138 . 13 GLU HG3 H 2.15 0.02 . 139 . 13 GLU C C 175.80 0.20 . 140 . 13 GLU CA C 57.71 0.20 . 141 . 13 GLU CB C 31.02 0.20 . 142 . 13 GLU CG C 37.33 0.20 . 143 . 13 GLU N N 123.23 0.20 . 144 . 14 CYS H H 8.13 0.02 . 145 . 14 CYS HA H 3.96 0.02 . 146 . 14 CYS HB2 H 2.06 0.02 . 147 . 14 CYS HB3 H 3.07 0.02 . 148 . 14 CYS C C 175.73 0.20 . 149 . 14 CYS CA C 61.23 0.20 . 150 . 14 CYS CB C 31.81 0.20 . 151 . 14 CYS N N 129.53 0.20 . 152 . 15 ASP H H 8.57 0.02 . 153 . 15 ASP HA H 4.26 0.02 . 154 . 15 ASP HB2 H 2.71 0.02 . 155 . 15 ASP HB3 H 2.87 0.02 . 156 . 15 ASP C C 175.62 0.20 . 157 . 15 ASP CA C 54.52 0.20 . 158 . 15 ASP CB C 39.64 0.20 . 159 . 15 ASP N N 128.64 0.20 . 160 . 16 VAL H H 8.70 0.02 . 161 . 16 VAL HA H 3.83 0.02 . 162 . 16 VAL HB H 1.92 0.02 . 163 . 16 VAL HG1 H 0.93 0.02 . 164 . 16 VAL HG2 H 0.91 0.02 . 165 . 16 VAL C C 176.45 0.20 . 166 . 16 VAL CA C 65.18 0.20 . 167 . 16 VAL CB C 32.43 0.20 . 168 . 16 VAL CG1 C 23.29 0.20 . 169 . 16 VAL CG2 C 22.40 0.20 . 170 . 16 VAL N N 124.14 0.20 . 171 . 17 CYS H H 7.68 0.02 . 172 . 17 CYS HA H 4.76 0.02 . 173 . 17 CYS HB2 H 2.74 0.02 . 174 . 17 CYS HB3 H 3.61 0.02 . 175 . 17 CYS C C 177.76 0.20 . 176 . 17 CYS CA C 57.71 0.20 . 177 . 17 CYS CB C 32.00 0.20 . 178 . 17 CYS N N 116.66 0.20 . 179 . 18 HIS H H 7.63 0.02 . 180 . 18 HIS HA H 4.49 0.02 . 181 . 18 HIS HB2 H 3.40 0.02 . 182 . 18 HIS HB3 H 3.45 0.02 . 183 . 18 HIS HD2 H 7.15 0.02 . 184 . 18 HIS C C 174.65 0.20 . 185 . 18 HIS CA C 56.68 0.20 . 186 . 18 HIS CB C 26.06 0.20 . 187 . 18 HIS N N 120.54 0.20 . 188 . 19 GLY H H 8.07 0.02 . 189 . 19 GLY HA2 H 4.44 0.02 . 190 . 19 GLY HA3 H 4.53 0.02 . 191 . 19 GLY C C 174.94 0.20 . 192 . 19 GLY CA C 45.00 0.20 . 193 . 19 GLY N N 104.80 0.20 . 194 . 20 SER H H 7.85 0.02 . 195 . 20 SER HA H 4.26 0.02 . 196 . 20 SER HB2 H 3.98 0.02 . 197 . 20 SER HB3 H 4.14 0.02 . 198 . 20 SER C C 175.68 0.20 . 199 . 20 SER CA C 59.75 0.20 . 200 . 20 SER CB C 64.68 0.20 . 201 . 20 SER N N 117.99 0.20 . 202 . 21 GLY H H 9.58 0.02 . 203 . 21 GLY HA2 H 3.35 0.02 . 204 . 21 GLY HA3 H 3.93 0.02 . 205 . 21 GLY C C 172.55 0.20 . 206 . 21 GLY CA C 45.21 0.20 . 207 . 21 GLY N N 114.42 0.20 . 208 . 22 ALA H H 8.13 0.02 . 209 . 22 ALA HA H 4.46 0.02 . 210 . 22 ALA HB H 1.11 0.02 . 211 . 22 ALA C C 176.12 0.20 . 212 . 22 ALA CA C 50.29 0.20 . 213 . 22 ALA CB C 20.79 0.20 . 214 . 22 ALA N N 125.92 0.20 . 215 . 23 LYS H H 8.23 0.02 . 216 . 23 LYS HA H 4.13 0.02 . 217 . 23 LYS HB2 H 1.54 0.02 . 218 . 23 LYS HG2 H 1.42 0.02 . 219 . 23 LYS HD2 H 1.59 0.02 . 220 . 23 LYS HE2 H 2.79 0.02 . 221 . 23 LYS CA C 55.12 0.20 . 222 . 23 LYS CB C 32.82 0.20 . 223 . 23 LYS CG C 29.10 0.20 . 224 . 23 LYS CD C 29.72 0.20 . 225 . 23 LYS CE C 42.11 0.20 . 226 . 23 LYS N N 123.70 0.20 . 227 . 24 PRO HA H 4.41 0.02 . 228 . 24 PRO HB2 H 2.38 0.02 . 229 . 24 PRO HB3 H 1.83 0.02 . 230 . 24 PRO HG2 H 1.99 0.02 . 231 . 24 PRO HG3 H 2.09 0.02 . 232 . 24 PRO HD2 H 3.69 0.02 . 233 . 24 PRO HD3 H 3.84 0.02 . 234 . 24 PRO CA C 64.60 0.20 . 235 . 24 PRO CB C 32.17 0.20 . 236 . 24 PRO CG C 28.00 0.20 . 237 . 24 PRO CD C 50.99 0.20 . 238 . 25 GLY H H 8.89 0.02 . 239 . 25 GLY HA2 H 3.68 0.02 . 240 . 25 GLY HA3 H 4.34 0.02 . 241 . 25 GLY C C 174.16 0.20 . 242 . 25 GLY CA C 44.84 0.20 . 243 . 25 GLY N N 113.47 0.20 . 244 . 26 THR H H 8.24 0.02 . 245 . 26 THR HA H 4.80 0.02 . 246 . 26 THR HB H 4.25 0.02 . 247 . 26 THR HG2 H 1.12 0.02 . 248 . 26 THR C C 172.97 0.20 . 249 . 26 THR CA C 60.69 0.20 . 250 . 26 THR CB C 71.59 0.20 . 251 . 26 THR CG2 C 21.88 0.20 . 252 . 26 THR N N 113.60 0.20 . 253 . 27 GLN H H 8.57 0.02 . 254 . 27 GLN HA H 4.94 0.02 . 255 . 27 GLN HB2 H 1.88 0.02 . 256 . 27 GLN HB3 H 2.15 0.02 . 257 . 27 GLN HG2 H 2.35 0.02 . 258 . 27 GLN HG3 H 2.35 0.02 . 259 . 27 GLN HE21 H 7.51 0.02 . 260 . 27 GLN HE22 H 6.85 0.02 . 261 . 27 GLN CA C 52.71 0.20 . 262 . 27 GLN CB C 30.70 0.20 . 263 . 27 GLN CG C 33.27 0.20 . 264 . 27 GLN N N 119.03 0.20 . 265 . 27 GLN NE2 N 112.93 0.20 . 266 . 28 PRO HA H 4.57 0.02 . 267 . 28 PRO HB2 H 1.82 0.02 . 268 . 28 PRO HB3 H 2.20 0.02 . 269 . 28 PRO HG2 H 2.15 0.02 . 270 . 28 PRO HG3 H 1.80 0.02 . 271 . 28 PRO HD2 H 3.74 0.02 . 272 . 28 PRO C C 175.57 0.20 . 273 . 28 PRO CA C 62.71 0.20 . 274 . 28 PRO CB C 32.44 0.20 . 275 . 28 PRO CG C 28.01 0.20 . 276 . 28 PRO CD C 51.00 0.20 . 277 . 29 GLN H H 8.69 0.02 . 278 . 29 GLN HA H 4.71 0.02 . 279 . 29 GLN HB2 H 1.96 0.02 . 280 . 29 GLN HB3 H 2.13 0.02 . 281 . 29 GLN HG2 H 2.39 0.02 . 282 . 29 GLN HG3 H 2.46 0.02 . 283 . 29 GLN HE21 H 7.18 0.02 . 284 . 29 GLN HE22 H 6.83 0.02 . 285 . 29 GLN C C 175.56 0.20 . 286 . 29 GLN CA C 53.45 0.20 . 287 . 29 GLN CB C 32.04 0.20 . 288 . 29 GLN CG C 33.66 0.20 . 289 . 29 GLN N N 122.10 0.20 . 290 . 29 GLN NE2 N 111.44 0.20 . 291 . 30 THR H H 8.89 0.02 . 292 . 30 THR HA H 3.87 0.02 . 293 . 30 THR HB H 3.81 0.02 . 294 . 30 THR HG2 H 1.09 0.02 . 295 . 30 THR C C 173.38 0.20 . 296 . 30 THR CA C 65.17 0.20 . 297 . 30 THR CB C 69.08 0.20 . 298 . 30 THR CG2 C 21.80 0.20 . 299 . 30 THR N N 122.61 0.20 . 300 . 31 CYS H H 8.17 0.02 . 301 . 31 CYS HA H 4.17 0.02 . 302 . 31 CYS HB2 H 2.06 0.02 . 303 . 31 CYS HB3 H 3.08 0.02 . 304 . 31 CYS CA C 57.13 0.20 . 305 . 31 CYS CB C 31.80 0.20 . 306 . 31 CYS N N 131.72 0.20 . 307 . 32 PRO HA H 4.41 0.02 . 308 . 32 PRO HB2 H 2.08 0.02 . 309 . 32 PRO HB3 H 2.27 0.02 . 310 . 32 PRO HG2 H 2.10 0.02 . 311 . 32 PRO HG3 H 2.04 0.02 . 312 . 32 PRO HD2 H 3.80 0.02 . 313 . 32 PRO HD3 H 3.65 0.02 . 314 . 32 PRO C C 176.97 0.20 . 315 . 32 PRO CA C 63.51 0.20 . 316 . 32 PRO CB C 32.05 0.20 . 317 . 32 PRO CG C 26.96 0.20 . 318 . 32 PRO CD C 51.40 0.20 . 319 . 33 THR H H 8.71 0.02 . 320 . 33 THR HA H 4.00 0.02 . 321 . 33 THR HB H 4.10 0.02 . 322 . 33 THR HG2 H 1.24 0.02 . 323 . 33 THR C C 174.45 0.20 . 324 . 33 THR CA C 66.24 0.20 . 325 . 33 THR CB C 67.48 0.20 . 326 . 33 THR CG2 C 23.19 0.20 . 327 . 33 THR N N 121.50 0.20 . 328 . 34 CYS H H 7.72 0.02 . 329 . 34 CYS HA H 4.89 0.02 . 330 . 34 CYS HB2 H 2.57 0.02 . 331 . 34 CYS HB3 H 3.51 0.02 . 332 . 34 CYS C C 177.64 0.20 . 333 . 34 CYS CA C 57.51 0.20 . 334 . 34 CYS CB C 32.04 0.20 . 335 . 34 CYS N N 118.14 0.20 . 336 . 35 HIS H H 7.70 0.02 . 337 . 35 HIS HA H 4.37 0.02 . 338 . 35 HIS HB2 H 3.38 0.02 . 339 . 35 HIS HB3 H 3.47 0.02 . 340 . 35 HIS HD2 H 7.04 0.02 . 341 . 35 HIS C C 175.16 0.20 . 342 . 35 HIS CA C 57.36 0.20 . 343 . 35 HIS CB C 27.05 0.20 . 344 . 35 HIS CD2 C 118.80 0.20 . 345 . 35 HIS N N 120.80 0.20 . 346 . 36 GLY H H 8.38 0.02 . 347 . 36 GLY HA2 H 4.64 0.02 . 348 . 36 GLY HA3 H 4.45 0.02 . 349 . 36 GLY C C 174.75 0.20 . 350 . 36 GLY CA C 44.98 0.20 . 351 . 36 GLY N N 107.24 0.20 . 352 . 37 SER H H 7.88 0.02 . 353 . 37 SER HA H 4.39 0.02 . 354 . 37 SER HB2 H 4.05 0.02 . 355 . 37 SER HB3 H 4.10 0.02 . 356 . 37 SER C C 176.11 0.20 . 357 . 37 SER CA C 59.93 0.20 . 358 . 37 SER CB C 64.90 0.20 . 359 . 37 SER N N 117.48 0.20 . 360 . 38 GLY H H 9.75 0.02 . 361 . 38 GLY HA2 H 3.44 0.02 . 362 . 38 GLY HA3 H 4.08 0.02 . 363 . 38 GLY C C 173.42 0.20 . 364 . 38 GLY CA C 45.46 0.20 . 365 . 38 GLY N N 115.47 0.20 . 366 . 39 GLN H H 8.19 0.02 . 367 . 39 GLN HA H 5.13 0.02 . 368 . 39 GLN HB2 H 1.73 0.02 . 369 . 39 GLN HB3 H 1.94 0.02 . 370 . 39 GLN HG2 H 2.20 0.02 . 371 . 39 GLN HG3 H 2.11 0.02 . 372 . 39 GLN HE21 H 7.40 0.02 . 373 . 39 GLN HE22 H 6.64 0.02 . 374 . 39 GLN C C 173.62 0.20 . 375 . 39 GLN CA C 54.43 0.20 . 376 . 39 GLN CB C 33.60 0.20 . 377 . 39 GLN CG C 33.56 0.20 . 378 . 39 GLN N N 121.02 0.20 . 379 . 39 GLN NE2 N 112.22 0.20 . 380 . 40 VAL H H 8.96 0.02 . 381 . 40 VAL HA H 4.57 0.02 . 382 . 40 VAL HB H 2.12 0.02 . 383 . 40 VAL HG1 H 0.73 0.02 . 384 . 40 VAL HG2 H 0.90 0.02 . 385 . 40 VAL C C 174.39 0.20 . 386 . 40 VAL CA C 59.24 0.20 . 387 . 40 VAL CB C 35.44 0.20 . 388 . 40 VAL CG1 C 19.10 0.20 . 389 . 40 VAL CG2 C 22.25 0.20 . 390 . 40 VAL N N 114.11 0.20 . 391 . 41 GLN H H 8.48 0.02 . 392 . 41 GLN HA H 4.76 0.02 . 393 . 41 GLN HB2 H 1.99 0.02 . 394 . 41 GLN HB3 H 1.99 0.02 . 395 . 41 GLN HG2 H 2.19 0.02 . 396 . 41 GLN HG3 H 2.28 0.02 . 397 . 41 GLN HE21 H 7.56 0.02 . 398 . 41 GLN HE22 H 6.87 0.02 . 399 . 41 GLN C C 175.79 0.20 . 400 . 41 GLN CA C 55.04 0.20 . 401 . 41 GLN CB C 30.30 0.20 . 402 . 41 GLN CG C 34.53 0.20 . 403 . 41 GLN N N 121.29 0.20 . 404 . 41 GLN NE2 N 112.68 0.20 . 405 . 42 MET H H 8.93 0.02 . 406 . 42 MET HA H 4.64 0.02 . 407 . 42 MET HB2 H 1.88 0.02 . 408 . 42 MET HB3 H 2.07 0.02 . 409 . 42 MET HG2 H 2.42 0.02 . 410 . 42 MET HG3 H 2.46 0.02 . 411 . 42 MET HE H 2.01 0.02 . 412 . 42 MET C C 174.52 0.20 . 413 . 42 MET CA C 54.53 0.20 . 414 . 42 MET CB C 34.53 0.20 . 415 . 42 MET CG C 32.14 0.20 . 416 . 42 MET CE C 17.15 0.20 . 417 . 42 MET N N 125.03 0.20 . 418 . 43 ARG H H 8.67 0.02 . 419 . 43 ARG HA H 4.60 0.02 . 420 . 43 ARG HB2 H 1.78 0.02 . 421 . 43 ARG HB3 H 1.86 0.02 . 422 . 43 ARG HG2 H 1.53 0.02 . 423 . 43 ARG HG3 H 1.53 0.02 . 424 . 43 ARG HD2 H 3.12 0.02 . 425 . 43 ARG HD3 H 3.12 0.02 . 426 . 43 ARG C C 175.72 0.20 . 427 . 43 ARG CA C 55.81 0.20 . 428 . 43 ARG CB C 30.99 0.20 . 429 . 43 ARG CG C 27.23 0.20 . 430 . 43 ARG CD C 42.99 0.20 . 431 . 43 ARG N N 123.63 0.20 . 432 . 44 GLN H H 8.64 0.02 . 433 . 44 GLN HA H 4.44 0.02 . 434 . 44 GLN HB2 H 1.88 0.02 . 435 . 44 GLN HB3 H 2.03 0.02 . 436 . 44 GLN HG2 H 2.25 0.02 . 437 . 44 GLN HG3 H 2.30 0.02 . 438 . 44 GLN HE21 H 7.42 0.02 . 439 . 44 GLN HE22 H 6.74 0.02 . 440 . 44 GLN CA C 55.22 0.20 . 441 . 44 GLN CB C 30.30 0.20 . 442 . 44 GLN CG C 34.12 0.20 . 443 . 44 GLN N N 125.63 0.20 . 444 . 44 GLN NE2 N 111.38 0.20 . 445 . 45 GLY H H 8.74 0.02 . 446 . 45 GLY HA2 H 3.52 0.02 . 447 . 45 GLY HA3 H 3.98 0.02 . 448 . 45 GLY C C 174.52 0.20 . 449 . 45 GLY CA C 45.29 0.20 . 450 . 45 GLY N N 114.64 0.20 . 451 . 46 PHE H H 8.59 0.02 . 452 . 46 PHE HA H 4.43 0.02 . 453 . 46 PHE HB2 H 2.61 0.02 . 454 . 46 PHE HB3 H 2.97 0.02 . 455 . 46 PHE HD1 H 7.12 0.02 . 456 . 46 PHE HE1 H 7.21 0.02 . 457 . 46 PHE C C 175.35 0.20 . 458 . 46 PHE CA C 57.95 0.20 . 459 . 46 PHE CB C 39.01 0.20 . 460 . 46 PHE CD1 C 130.40 0.20 . 461 . 46 PHE CE1 C 130.40 0.20 . 462 . 46 PHE N N 124.65 0.20 . 463 . 47 PHE H H 7.93 0.02 . 464 . 47 PHE HA H 4.75 0.02 . 465 . 47 PHE HB2 H 3.01 0.02 . 466 . 47 PHE HB3 H 3.23 0.02 . 467 . 47 PHE HD1 H 7.29 0.02 . 468 . 47 PHE C C 174.26 0.20 . 469 . 47 PHE CA C 57.04 0.20 . 470 . 47 PHE CB C 40.85 0.20 . 471 . 47 PHE CD1 C 131.00 0.20 . 472 . 47 PHE N N 119.28 0.20 . 473 . 48 ALA H H 8.39 0.02 . 474 . 48 ALA HA H 4.78 0.02 . 475 . 48 ALA HB H 1.28 0.02 . 476 . 48 ALA C C 176.81 0.20 . 477 . 48 ALA CA C 51.64 0.20 . 478 . 48 ALA CB C 20.18 0.20 . 479 . 48 ALA N N 125.62 0.20 . 480 . 49 VAL H H 8.51 0.02 . 481 . 49 VAL HA H 4.44 0.02 . 482 . 49 VAL HB H 2.08 0.02 . 483 . 49 VAL HG1 H 0.91 0.02 . 484 . 49 VAL HG2 H 0.93 0.02 . 485 . 49 VAL C C 174.75 0.20 . 486 . 49 VAL CA C 60.53 0.20 . 487 . 49 VAL CB C 34.91 0.20 . 488 . 49 VAL CG1 C 20.24 0.20 . 489 . 49 VAL CG2 C 21.70 0.20 . 490 . 49 VAL N N 119.96 0.20 . 491 . 50 GLN H H 8.54 0.02 . 492 . 50 GLN HA H 4.84 0.02 . 493 . 50 GLN HB2 H 1.92 0.02 . 494 . 50 GLN HB3 H 2.06 0.02 . 495 . 50 GLN HG2 H 2.30 0.02 . 496 . 50 GLN HG3 H 2.30 0.02 . 497 . 50 GLN HE21 H 7.21 0.02 . 498 . 50 GLN HE22 H 6.86 0.02 . 499 . 50 GLN C C 175.63 0.20 . 500 . 50 GLN CA C 55.08 0.20 . 501 . 50 GLN CB C 30.36 0.20 . 502 . 50 GLN CG C 34.25 0.20 . 503 . 50 GLN N N 124.35 0.20 . 504 . 50 GLN NE2 N 112.33 0.20 . 505 . 51 GLN H H 8.99 0.02 . 506 . 51 GLN HA H 4.74 0.02 . 507 . 51 GLN HB2 H 1.80 0.02 . 508 . 51 GLN HB3 H 2.03 0.02 . 509 . 51 GLN HG2 H 2.23 0.02 . 510 . 51 GLN HG3 H 2.23 0.02 . 511 . 51 GLN HE21 H 7.44 0.02 . 512 . 51 GLN HE22 H 6.97 0.02 . 513 . 51 GLN C C 174.49 0.20 . 514 . 51 GLN CA C 53.60 0.20 . 515 . 51 GLN CB C 32.95 0.20 . 516 . 51 GLN CG C 33.76 0.20 . 517 . 51 GLN N N 122.72 0.20 . 518 . 51 GLN NE2 N 112.61 0.20 . 519 . 52 THR H H 8.55 0.02 . 520 . 52 THR HA H 3.98 0.02 . 521 . 52 THR HB H 3.83 0.02 . 522 . 52 THR HG2 H 1.11 0.02 . 523 . 52 THR C C 173.49 0.20 . 524 . 52 THR CA C 64.27 0.20 . 525 . 52 THR CB C 69.13 0.20 . 526 . 52 THR CG2 C 21.92 0.20 . 527 . 52 THR N N 119.79 0.20 . 528 . 53 CYS H H 8.30 0.02 . 529 . 53 CYS HA H 4.30 0.02 . 530 . 53 CYS HB2 H 2.12 0.02 . 531 . 53 CYS HB3 H 3.07 0.02 . 532 . 53 CYS CA C 57.11 0.20 . 533 . 53 CYS CB C 31.81 0.20 . 534 . 53 CYS N N 130.69 0.20 . 535 . 54 PRO HA H 4.49 0.02 . 536 . 54 PRO HB2 H 1.99 0.02 . 537 . 54 PRO HB3 H 2.22 0.02 . 538 . 54 PRO HG2 H 1.79 0.02 . 539 . 54 PRO HG3 H 2.01 0.02 . 540 . 54 PRO HD2 H 3.85 0.02 . 541 . 54 PRO HD3 H 4.01 0.02 . 542 . 54 PRO C C 176.98 0.20 . 543 . 54 PRO CA C 63.40 0.20 . 544 . 54 PRO CB C 31.99 0.20 . 545 . 54 PRO CG C 26.74 0.20 . 546 . 54 PRO CD C 51.00 0.20 . 547 . 55 HIS H H 9.00 0.02 . 548 . 55 HIS HA H 4.63 0.02 . 549 . 55 HIS HB2 H 2.87 0.02 . 550 . 55 HIS HB3 H 3.34 0.02 . 551 . 55 HIS HD1 H 7.07 0.02 . 552 . 55 HIS C C 176.27 0.20 . 553 . 55 HIS CA C 57.22 0.20 . 554 . 55 HIS CB C 33.26 0.20 . 555 . 55 HIS CD2 C 116.58 0.20 . 556 . 55 HIS N N 125.87 0.20 . 557 . 56 CYS H H 7.95 0.02 . 558 . 56 CYS HA H 4.85 0.02 . 559 . 56 CYS HB2 H 2.63 0.02 . 560 . 56 CYS HB3 H 3.31 0.02 . 561 . 56 CYS C C 177.36 0.20 . 562 . 56 CYS CA C 57.80 0.20 . 563 . 56 CYS CB C 31.90 0.20 . 564 . 56 CYS N N 115.48 0.20 . 565 . 57 GLN H H 7.78 0.02 . 566 . 57 GLN HA H 4.04 0.02 . 567 . 57 GLN HB2 H 2.30 0.02 . 568 . 57 GLN HB3 H 2.37 0.02 . 569 . 57 GLN HG2 H 2.32 0.02 . 570 . 57 GLN HG3 H 2.69 0.02 . 571 . 57 GLN HE21 H 7.46 0.02 . 572 . 57 GLN HE22 H 6.76 0.02 . 573 . 57 GLN C C 175.79 0.20 . 574 . 57 GLN CA C 57.39 0.20 . 575 . 57 GLN CB C 26.12 0.20 . 576 . 57 GLN CG C 34.31 0.20 . 577 . 57 GLN N N 119.54 0.20 . 578 . 57 GLN NE2 N 113.42 0.20 . 579 . 58 GLY H H 8.16 0.02 . 580 . 58 GLY HA2 H 4.44 0.02 . 581 . 58 GLY HA3 H 4.44 0.02 . 582 . 58 GLY C C 174.45 0.20 . 583 . 58 GLY CA C 45.08 0.20 . 584 . 58 GLY N N 106.53 0.20 . 585 . 59 ARG H H 7.71 0.02 . 586 . 59 ARG HA H 4.15 0.02 . 587 . 59 ARG HB2 H 2.14 0.02 . 588 . 59 ARG HB3 H 2.14 0.02 . 589 . 59 ARG HG2 H 1.74 0.02 . 590 . 59 ARG HG3 H 1.86 0.02 . 591 . 59 ARG HD2 H 3.29 0.02 . 592 . 59 ARG HD3 H 3.32 0.02 . 593 . 59 ARG HE H 6.93 0.02 . 594 . 59 ARG C C 177.90 0.20 . 595 . 59 ARG CA C 58.37 0.20 . 596 . 59 ARG CB C 32.08 0.20 . 597 . 59 ARG CG C 28.01 0.20 . 598 . 59 ARG CD C 43.44 0.20 . 599 . 59 ARG N N 121.59 0.20 . 600 . 59 ARG NE N 83.90 0.20 . 601 . 60 GLY H H 9.90 0.02 . 602 . 60 GLY HA2 H 3.36 0.02 . 603 . 60 GLY HA3 H 4.14 0.02 . 604 . 60 GLY C C 172.85 0.20 . 605 . 60 GLY CA C 44.51 0.20 . 606 . 60 GLY N N 110.23 0.20 . 607 . 61 THR H H 6.94 0.02 . 608 . 61 THR HA H 5.00 0.02 . 609 . 61 THR HB H 3.87 0.02 . 610 . 61 THR HG2 H 1.02 0.02 . 611 . 61 THR C C 172.42 0.20 . 612 . 61 THR CA C 58.23 0.20 . 613 . 61 THR CB C 72.60 0.20 . 614 . 61 THR CG2 C 21.93 0.20 . 615 . 61 THR N N 109.47 0.20 . 616 . 62 LEU H H 9.14 0.02 . 617 . 62 LEU HA H 4.57 0.02 . 618 . 62 LEU HB2 H 1.54 0.02 . 619 . 62 LEU HB3 H 1.38 0.02 . 620 . 62 LEU HG H 1.33 0.02 . 621 . 62 LEU HD1 H 0.72 0.02 . 622 . 62 LEU HD2 H 0.69 0.02 . 623 . 62 LEU C C 174.98 0.20 . 624 . 62 LEU CA C 53.20 0.20 . 625 . 62 LEU CB C 44.31 0.20 . 626 . 62 LEU CG C 27.25 0.20 . 627 . 62 LEU CD1 C 25.86 0.20 . 628 . 62 LEU CD2 C 23.43 0.20 . 629 . 62 LEU N N 120.44 0.20 . 630 . 63 ILE H H 8.67 0.02 . 631 . 63 ILE HA H 4.09 0.02 . 632 . 63 ILE HB H 1.73 0.02 . 633 . 63 ILE HG12 H 1.50 0.02 . 634 . 63 ILE HG2 H 0.83 0.02 . 635 . 63 ILE HD1 H 0.67 0.02 . 636 . 63 ILE C C 175.34 0.20 . 637 . 63 ILE CA C 60.34 0.20 . 638 . 63 ILE CB C 38.92 0.20 . 639 . 63 ILE CG1 C 27.69 0.20 . 640 . 63 ILE CG2 C 13.23 0.20 . 641 . 63 ILE CD1 C 17.68 0.20 . 642 . 63 ILE N N 124.41 0.20 . 643 . 64 LYS H H 8.48 0.02 . 644 . 64 LYS HA H 4.15 0.02 . 645 . 64 LYS HB2 H 1.81 0.02 . 646 . 64 LYS HG2 H 1.43 0.02 . 647 . 64 LYS HD2 H 1.69 0.02 . 648 . 64 LYS HE2 H 3.00 0.02 . 649 . 64 LYS C C 175.90 0.20 . 650 . 64 LYS CA C 57.58 0.20 . 651 . 64 LYS CB C 32.53 0.20 . 652 . 64 LYS CG C 24.96 0.20 . 653 . 64 LYS CD C 28.87 0.20 . 654 . 64 LYS CE C 42.00 0.20 . 655 . 64 LYS N N 128.24 0.20 . 656 . 65 ASP H H 8.18 0.02 . 657 . 65 ASP HA H 5.21 0.02 . 658 . 65 ASP HB2 H 2.45 0.02 . 659 . 65 ASP HB3 H 2.69 0.02 . 660 . 65 ASP CA C 50.35 0.20 . 661 . 65 ASP CB C 42.39 0.20 . 662 . 65 ASP N N 119.80 0.20 . 663 . 66 PRO HA H 4.43 0.02 . 664 . 66 PRO HB2 H 2.25 0.02 . 665 . 66 PRO HB3 H 1.80 0.02 . 666 . 66 PRO HG2 H 1.89 0.02 . 667 . 66 PRO HG3 H 1.98 0.02 . 668 . 66 PRO HD2 H 3.52 0.02 . 669 . 66 PRO HD3 H 3.82 0.02 . 670 . 66 PRO C C 175.91 0.20 . 671 . 66 PRO CA C 62.14 0.20 . 672 . 66 PRO CB C 31.78 0.20 . 673 . 66 PRO CG C 27.26 0.20 . 674 . 66 PRO CD C 50.88 0.20 . 675 . 67 CYS H H 8.11 0.02 . 676 . 67 CYS HA H 3.76 0.02 . 677 . 67 CYS HB2 H 2.14 0.02 . 678 . 67 CYS HB3 H 2.91 0.02 . 679 . 67 CYS C C 176.58 0.20 . 680 . 67 CYS CA C 59.46 0.20 . 681 . 67 CYS CB C 31.66 0.20 . 682 . 67 CYS N N 125.47 0.20 . 683 . 68 ASN H H 8.80 0.02 . 684 . 68 ASN HA H 4.40 0.02 . 685 . 68 ASN HB2 H 2.81 0.02 . 686 . 68 ASN HB3 H 2.81 0.02 . 687 . 68 ASN HD21 H 7.66 0.02 . 688 . 68 ASN HD22 H 7.02 0.02 . 689 . 68 ASN C C 174.98 0.20 . 690 . 68 ASN CA C 54.75 0.20 . 691 . 68 ASN CB C 39.23 0.20 . 692 . 68 ASN N N 126.67 0.20 . 693 . 68 ASN ND2 N 113.20 0.20 . 694 . 69 LYS H H 8.93 0.02 . 695 . 69 LYS HA H 4.19 0.02 . 696 . 69 LYS HB2 H 1.59 0.02 . 697 . 69 LYS HB3 H 1.81 0.02 . 698 . 69 LYS HG2 H 1.27 0.02 . 699 . 69 LYS HG3 H 1.36 0.02 . 700 . 69 LYS HD2 H 1.62 0.02 . 701 . 69 LYS HD3 H 1.62 0.02 . 702 . 69 LYS HE2 H 3.02 0.02 . 703 . 69 LYS HE3 H 3.02 0.02 . 704 . 69 LYS C C 176.28 0.20 . 705 . 69 LYS CA C 58.56 0.20 . 706 . 69 LYS CB C 32.56 0.20 . 707 . 69 LYS CG C 26.45 0.20 . 708 . 69 LYS CD C 30.07 0.20 . 709 . 69 LYS CE C 42.30 0.20 . 710 . 69 LYS N N 124.15 0.20 . 711 . 70 CYS H H 7.58 0.02 . 712 . 70 CYS HA H 4.69 0.02 . 713 . 70 CYS HB2 H 2.56 0.02 . 714 . 70 CYS HB3 H 3.18 0.02 . 715 . 70 CYS C C 177.40 0.20 . 716 . 70 CYS CA C 57.46 0.20 . 717 . 70 CYS CB C 31.99 0.20 . 718 . 70 CYS N N 114.62 0.20 . 719 . 71 HIS H H 7.59 0.02 . 720 . 71 HIS HA H 4.42 0.02 . 721 . 71 HIS HB2 H 3.40 0.02 . 722 . 71 HIS HB3 H 3.36 0.02 . 723 . 71 HIS HD1 H 7.04 0.02 . 724 . 71 HIS C C 174.75 0.20 . 725 . 71 HIS CA C 57.08 0.20 . 726 . 71 HIS CB C 26.94 0.20 . 727 . 71 HIS N N 120.69 0.20 . 728 . 72 GLY H H 7.96 0.02 . 729 . 72 GLY HA2 H 4.29 0.02 . 730 . 72 GLY HA3 H 4.66 0.02 . 731 . 72 GLY C C 174.60 0.20 . 732 . 72 GLY CA C 44.59 0.20 . 733 . 72 GLY N N 105.50 0.20 . 734 . 73 HIS H H 7.74 0.02 . 735 . 73 HIS HA H 4.55 0.02 . 736 . 73 HIS HB2 H 3.34 0.02 . 737 . 73 HIS HB3 H 3.34 0.02 . 738 . 73 HIS HD1 H 7.27 0.02 . 739 . 73 HIS C C 177.22 0.20 . 740 . 73 HIS CA C 57.95 0.20 . 741 . 73 HIS CB C 31.94 0.20 . 742 . 73 HIS CD2 C 119.70 0.20 . 743 . 73 HIS N N 119.92 0.20 . 744 . 74 GLY H H 9.79 0.02 . 745 . 74 GLY HA2 H 3.42 0.02 . 746 . 74 GLY HA3 H 3.96 0.02 . 747 . 74 GLY C C 172.19 0.20 . 748 . 74 GLY CA C 45.30 0.20 . 749 . 74 GLY N N 111.35 0.20 . 750 . 75 ARG H H 6.97 0.02 . 751 . 75 ARG HA H 5.09 0.02 . 752 . 75 ARG HB2 H 1.48 0.02 . 753 . 75 ARG HB3 H 1.72 0.02 . 754 . 75 ARG HG2 H 1.56 0.02 . 755 . 75 ARG HG3 H 1.46 0.02 . 756 . 75 ARG HD2 H 3.05 0.02 . 757 . 75 ARG C C 174.19 0.20 . 758 . 75 ARG CA C 53.79 0.20 . 759 . 75 ARG CB C 34.80 0.20 . 760 . 75 ARG CG C 26.85 0.20 . 761 . 75 ARG CD C 43.44 0.20 . 762 . 75 ARG N N 117.46 0.20 . 763 . 76 VAL H H 9.10 0.02 . 764 . 76 VAL HA H 4.52 0.02 . 765 . 76 VAL HB H 2.13 0.02 . 766 . 76 VAL HG1 H 0.80 0.02 . 767 . 76 VAL HG2 H 0.86 0.02 . 768 . 76 VAL C C 174.29 0.20 . 769 . 76 VAL CA C 59.66 0.20 . 770 . 76 VAL CB C 35.37 0.20 . 771 . 76 VAL CG1 C 19.56 0.20 . 772 . 76 VAL CG2 C 22.02 0.20 . 773 . 76 VAL N N 116.41 0.20 . 774 . 77 GLU H H 8.69 0.02 . 775 . 77 GLU HA H 4.49 0.02 . 776 . 77 GLU HB2 H 1.96 0.02 . 777 . 77 GLU HB3 H 1.96 0.02 . 778 . 77 GLU HG2 H 2.27 0.02 . 779 . 77 GLU HG3 H 2.10 0.02 . 780 . 77 GLU C C 176.58 0.20 . 781 . 77 GLU CA C 56.69 0.20 . 782 . 77 GLU CB C 30.37 0.20 . 783 . 77 GLU CG C 36.84 0.20 . 784 . 77 GLU N N 124.35 0.20 . 785 . 78 ARG H H 8.75 0.02 . 786 . 78 ARG HA H 4.34 0.02 . 787 . 78 ARG HB2 H 1.69 0.02 . 788 . 78 ARG HB3 H 1.82 0.02 . 789 . 78 ARG HG2 H 1.43 0.02 . 790 . 78 ARG HG3 H 1.43 0.02 . 791 . 78 ARG HD2 H 3.01 0.02 . 792 . 78 ARG C C 175.41 0.20 . 793 . 78 ARG CA C 56.21 0.20 . 794 . 78 ARG CB C 31.16 0.20 . 795 . 78 ARG CG C 27.22 0.20 . 796 . 78 ARG CD C 43.46 0.20 . 797 . 78 ARG N N 126.10 0.20 . 798 . 79 SER H H 8.23 0.02 . 799 . 79 SER HA H 4.27 0.02 . 800 . 79 SER HB2 H 3.85 0.02 . 801 . 79 SER CA C 59.93 0.20 . 802 . 79 SER CB C 64.79 0.20 . 803 . 79 SER N N 125.61 0.20 . stop_ save_