data_6409 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N and 13CB Chemical Shift Assignments for Four N-terminal C2H2 Zinc Fingers (F1-4) of MTF-1 ; _BMRB_accession_number 6409 _BMRB_flat_file_name bmr6409.str _Entry_type original _Submission_date 2004-12-03 _Accession_date 2004-12-06 _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 Laity John H. . 2 Potter Belinda M. . 3 Knudsen Nathan A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 108 "13C chemical shifts" 321 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-11-14 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6275 'MTF-1 in the free state' 6276 'MTF-1 in the DNA bound state (17 bp)' 6408 'Two Zinc MTF-1' 6445 'MTF-1 in the DNA bound state (22 bp)' stop_ _Original_release_date 2005-11-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The six zinc fingers of metal-responsive element binding transcription factor-1 form stable and quasi-ordered structures with relatively small differences in zinc affinities. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16055450 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Potter Belinda M. . 2 Feng Linda S. . 3 Parasuram Priya . . 4 Matskevich Viktor A. . 5 Wilson Jed A. . 6 Andrews Glen K. . 7 Laity John H. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 280 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 28529 _Page_last 28540 _Year 2005 _Details . loop_ _Keyword 'Zinc fingers' Metal-sensing 'Transcription factor' 'Zinc affinities' 'Zinc homeostasis' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_reference_1 _Saveframe_category citation _Citation_full ; Radtke, F., Heuchel, R., Georgiev, O., Hergersberg, M., Gariglio, M., Dembic, Z., and Schaffner, W. (1993). Cloned transcription factor MTF-1 activates the mouse metallothionein I promoter. EMBO J., 12, 1355-1362. ; _Citation_title 'Cloned transcription factor MTF-1 activates the mouse metallothionein I promoter.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8467794 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Radtke F. . . 2 Heuchel R. . . 3 Georgiev O. . . 4 Hergersberg M. . . 5 Gariglio M. . . 6 Dembic Z. . . 7 Schaffner W. . . stop_ _Journal_abbreviation 'EMBO J.' _Journal_name_full 'The EMBO journal' _Journal_volume 12 _Journal_issue 4 _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 1355 _Page_last 1362 _Year 1993 _Details ; Metallothioneins (MTs) are small cysteine-rich proteins whose structure is conserved from fungi to man. MTs strongly bind heavy metals, notably zinc, copper and cadmium. Upon exposure of cells to heavy metal and other adverse treatments, MT gene transcription is strongly enhanced. Metal induction is mediated by several copies of a 15 bp consensus sequence (metal-responsive element, MRE) present in the promoter region of MT genes. We and others have demonstrated the presence of an MRE-binding factor in HeLa cell nuclear extracts. We found that this factor, termed MTF-1 (MRE-binding transcription factor) is inactivated/reactivated in vitro by zinc withdrawal/addition. Here we report that the amounts of MTF-1-DNA complexes are elevated several-fold in zinc-treated cells, as measured by bandshift assay. We have also cloned the cDNA of mouse MTF-1, a 72.5 kDa protein. MTF-1 contains six zinc fingers and separate transcriptional activation domains with high contents of acidic and proline residues. Ectopic expression of MTF-1 in primate or rodent cells strongly enhances transcription of a reporter gene that is driven by four consensus MREd sites, or by the complete mouse MT-I promoter, even at normal zinc levels. ; save_ ################################## # Molecular system description # ################################## save_system_MTF-1 _Saveframe_category molecular_system _Mol_system_name 'Metal-responsive element-binding transcription factor-1' _Abbreviation_common MTF-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MTF-1 subunit 1' $MTF-1 'Zn (II) A' $ZN 'Zn (II) B' $ZN 'Zn (II) C' $ZN 'Zn (II) D' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state MTF-1 _System_paramagnetic no _System_thiol_state 'all other bound' loop_ _Biological_function 'transcription factor' 'metalloregulatory protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MTF-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'metal-responsive element-binding transcription factor-1' _Abbreviation_common MTF-1 _Molecular_mass 13652.5 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; VKRYQCTFEGCPRTYSTAGN LRTHQKTHRGEYTFVCNQEG CGKAFLTSYSLRIHVRVHTK EKPFECDVQGCEKAFNTLYR LKAHQRLHTGKTFNCESQGC SKYFTTLSDLRKHIRTH ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 LYS 3 ARG 4 TYR 5 GLN 6 CYS 7 THR 8 PHE 9 GLU 10 GLY 11 CYS 12 PRO 13 ARG 14 THR 15 TYR 16 SER 17 THR 18 ALA 19 GLY 20 ASN 21 LEU 22 ARG 23 THR 24 HIS 25 GLN 26 LYS 27 THR 28 HIS 29 ARG 30 GLY 31 GLU 32 TYR 33 THR 34 PHE 35 VAL 36 CYS 37 ASN 38 GLN 39 GLU 40 GLY 41 CYS 42 GLY 43 LYS 44 ALA 45 PHE 46 LEU 47 THR 48 SER 49 TYR 50 SER 51 LEU 52 ARG 53 ILE 54 HIS 55 VAL 56 ARG 57 VAL 58 HIS 59 THR 60 LYS 61 GLU 62 LYS 63 PRO 64 PHE 65 GLU 66 CYS 67 ASP 68 VAL 69 GLN 70 GLY 71 CYS 72 GLU 73 LYS 74 ALA 75 PHE 76 ASN 77 THR 78 LEU 79 TYR 80 ARG 81 LEU 82 LYS 83 ALA 84 HIS 85 GLN 86 ARG 87 LEU 88 HIS 89 THR 90 GLY 91 LYS 92 THR 93 PHE 94 ASN 95 CYS 96 GLU 97 SER 98 GLN 99 GLY 100 CYS 101 SER 102 LYS 103 TYR 104 PHE 105 THR 106 THR 107 LEU 108 SER 109 ASP 110 LEU 111 ARG 112 LYS 113 HIS 114 ILE 115 ARG 116 THR 117 HIS stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-01-16 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 SWISS-PROT Q07243 'MTF1_MOUSE Metal regulatory transcriptionfactor 1 (Transcription factor MTF-1) (MRE-bindingtranscription factor)' 17.33 675 100 100 3e-67 SWISS-PROT Q14872 'MTF1_HUMAN Metal regulatory transcriptionfactor 1 (Transcription factor MTF-1) (MRE-bindingtranscription factor)' 15.54 753 99 100 6e-67 REF XP_001503611.1 'PREDICTED: similar toMetal-regulatory transcription factor 1 [Equus caballus]' 15.54 753 100 100 3e-67 REF XP_513329.2 'PREDICTED: metal-regulatorytranscription factor 1 [Pan troglodytes]' 15.54 753 99 100 6e-67 REF NP_032662.2 'metal response element bindingtranscription factor 1 [Mus musculus]' 17.33 675 100 100 3e-67 REF NP_001030252.2 'metal-regulatory transcriptionfactor 1 [Bos taurus]' 15.58 751 99 100 6e-67 GenBank EDL80405.1 'metal response element bindingtranscription factor 1 (predicted) [Rattus norvegicus]' 17.33 675 100 100 3e-67 REF NP_001102147.1 'metal response element bindingtranscription factor 1 [Rattus norvegicus]' 17.33 675 100 100 3e-67 GenBank AAH17679.1 'Metal response element bindingtranscription factor 1 [Mus musculus]' 17.33 675 100 100 3e-67 GenBank EDL30350.1 'metal response element bindingtranscription factor 1, isoform CRA_b [Mus musculus]' 17.33 675 100 100 3e-67 GenBank AAP31813.1 'metal response element-bindingtranscription factor 1 [Mus musculus]' 29.62 395 100 100 3e-67 GenBank EDL30349.1 'metal response element bindingtranscription factor 1, isoform CRA_a [Mus musculus]' 17.36 674 100 100 3e-67 EMBL CAH70087.1 'metal-regulatory transcription factor 1[Homo sapiens]' 15.54 753 99 100 6e-67 EMBL CAA55363.1 'metal-regulatory transcription factor[Homo sapiens]' 15.54 753 98 100 2e-66 EMBL CAA50470.1 'transcription factor [Mus musculus]' 17.33 675 100 100 3e-67 EMBL CAB71344.1 'heavy metal-responsiv etranscriptionfactor [Mus musculus]' 17.33 675 100 100 3e-67 DBJ BAE00336.1 'unnamed protein product [Macacafascicularis]' 30.08 389 99 100 6e-67 DBJ BAC26879.1 'unnamed protein product [Mus musculus]' 17.33 675 100 100 3e-67 BMRB 6445 'metal-response element-binding transcription factor-1' 66.10 177 100 100 3e-67 DBJ BAA22262.1 'zinc regulatory factor [Homo sapiens]' 58.50 200 99 100 6e-67 BMRB 6275 'metal-response element-binding transcription factor-1' 66.10 177 100 100 3e-67 BMRB 6276 'metal-response element-binding transcription factor-1' 66.10 177 100 100 3e-67 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 Mon Aug 1 10:53:48 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 _Organ _Tissue _Fraction _Plasmid _Gene_mnemonic $MTF-1 mouse 10090 Eukaryota Metazoa Mus musculus ubiquitous ubiquitous 'cytoplasm and nucleus' 'I.M.A.G.E. Consortium Clone ID 1260636' MTF-1 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 $MTF-1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_all_samples _Saveframe_category sample _Sample_type solution _Details ; All spectra were recorded with 95% H2O/5% D2O. B-mercaptoethanol was added to all samples due to hypersensitivity of cysteine thiols to oxidation ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MTF-1 . mM 0.7 1.0 '[U-98% 13C; U-98% 15N]' B-mercaptoethanol 5 mM . . . MES 20 mM . . . H2O 95 % . . . D2O 5 % . . . stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task 'Data analysis' stop_ _Details ; Johnson, B.A. and Blevins, R.A.(1994) NMRView: A computer program for the visualization and analysis of NMR Data. J. Biomol. NMR 4, 603-614. ; save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version NMRPipe loop_ _Task 'Raw spectral data processing' stop_ _Details ; Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., & Bax, A. (1995). NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J. Biomol. NMR 6, 277-293. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $all_samples save_ save_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $all_samples save_ save_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $all_samples save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $all_samples save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $all_samples save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details 'A Varian {1H, 13C, 15N} 5mm triple resonance probe was used for experiments' save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details 'A Varian {1H, 13C, 15N} 5mm triple resonance probe was used for experiments' save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details 'A Varian {1H, 13C, 15N} 5mm triple resonance probe was used for experiments' save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details 'A Varian {1H, 13C, 15N} 5mm triple resonance probe was used for experiments' save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details 'A Varian {1H, 13C, 15N} 5mm triple resonance probe was used for experiments' save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details ; Protein was produced in a reduced lyopholized form (free thiols). Protein was subsequently resuspended in degassed buffer under anaerobic conditions ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.9 0.05 pH temperature 293 0.1 K 'ionic strength' 0.01 0.01 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_MTF-1_F14 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $all_samples stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'MTF-1 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 LYS CA C 56.7 0.31 1 2 . 2 LYS CB C 33.9 0.31 1 3 . 3 ARG H H 8.11 0.015 1 4 . 3 ARG C C 174.9 0.08 1 5 . 3 ARG CA C 55.6 0.31 1 6 . 3 ARG CB C 32.8 0.31 1 7 . 3 ARG N N 122.7 0.14 1 8 . 4 TYR H H 8.74 0.015 1 9 . 4 TYR C C 175.0 0.08 1 10 . 4 TYR CA C 58.0 0.31 1 11 . 4 TYR CB C 39.1 0.31 1 12 . 4 TYR N N 122.3 0.14 1 13 . 5 GLN H H 8.51 0.015 1 14 . 5 GLN C C 174.5 0.08 1 15 . 5 GLN CA C 55.5 0.31 1 16 . 5 GLN CB C 31.0 0.31 1 17 . 5 GLN N N 125.5 0.14 1 18 . 6 CYS H H 8.44 0.015 1 19 . 6 CYS C C 176.1 0.08 1 20 . 6 CYS CA C 62.7 0.31 1 21 . 6 CYS CB C 30.5 0.31 1 22 . 6 CYS N N 127.4 0.14 1 23 . 7 THR H H 7.64 0.015 1 24 . 7 THR C C 174.9 0.08 1 25 . 7 THR CA C 62.2 0.31 1 26 . 7 THR CB C 69.4 0.31 1 27 . 7 THR N N 117.3 0.14 1 28 . 8 PHE H H 8.91 0.015 1 29 . 8 PHE C C 175.8 0.08 1 30 . 8 PHE CA C 59.6 0.31 1 31 . 8 PHE CB C 39.4 0.31 1 32 . 8 PHE N N 129.2 0.14 1 33 . 9 GLU H H 8.04 0.015 1 34 . 9 GLU C C 176.9 0.08 1 35 . 9 GLU CA C 58.7 0.31 1 36 . 9 GLU CB C 30.0 0.31 1 37 . 9 GLU N N 128.2 0.14 1 38 . 10 GLY H H 8.76 0.015 5 39 . 10 GLY CA C 45.8 0.31 5 40 . 10 GLY N N 114.5 0.14 5 41 . 11 CYS H H 8.13 0.015 1 42 . 11 CYS CA C 57.1 0.31 1 43 . 11 CYS CB C 31.5 0.31 1 44 . 11 CYS N N 126.0 0.14 1 45 . 12 PRO CA C 63.6 0.31 1 46 . 12 PRO CB C 33.0 0.31 1 47 . 13 ARG H H 8.07 0.015 1 48 . 13 ARG C C 175.1 0.08 1 49 . 13 ARG CA C 57.9 0.31 1 50 . 13 ARG CB C 30.9 0.31 1 51 . 13 ARG N N 123.3 0.14 1 52 . 14 THR H H 7.45 0.015 1 53 . 14 THR C C 172.4 0.08 1 54 . 14 THR CA C 60.3 0.31 1 55 . 14 THR CB C 72.2 0.31 1 56 . 14 THR N N 112.7 0.14 1 57 . 15 TYR H H 8.55 0.015 1 58 . 15 TYR CA C 58.4 0.31 1 59 . 15 TYR CB C 44.5 0.31 1 60 . 15 TYR N N 119.7 0.14 1 61 . 16 SER CA C 59.7 0.31 1 62 . 16 SER CB C 64.7 0.31 1 63 . 17 THR H H 7.18 0.015 1 64 . 17 THR C C 173.4 0.08 1 65 . 17 THR CA C 58.9 0.31 1 66 . 17 THR CB C 72.9 0.31 1 67 . 17 THR N N 109.0 0.14 1 68 . 18 ALA H H 8.24 0.015 1 69 . 18 ALA C C 180.9 0.08 1 70 . 18 ALA CA C 54.4 0.31 1 71 . 18 ALA CB C 18.4 0.31 1 72 . 18 ALA N N 125.5 0.14 1 73 . 19 GLY H H 8.56 0.015 1 74 . 19 GLY C C 176.2 0.08 1 75 . 19 GLY CA C 47.4 0.31 1 76 . 19 GLY N N 107.3 0.14 1 77 . 20 ASN H H 7.64 0.015 1 78 . 20 ASN C C 177.9 0.08 1 79 . 20 ASN CA C 55.6 0.31 1 80 . 20 ASN CB C 38.0 0.31 1 81 . 20 ASN N N 121.0 0.14 1 82 . 21 LEU H H 7.13 0.015 1 83 . 21 LEU C C 177.6 0.08 1 84 . 21 LEU CA C 58.6 0.31 1 85 . 21 LEU CB C 40.6 0.31 1 86 . 21 LEU N N 122.4 0.14 1 87 . 22 ARG H H 8.16 0.015 1 88 . 22 ARG C C 179.5 0.08 1 89 . 22 ARG CA C 60.2 0.31 1 90 . 22 ARG CB C 30.4 0.31 1 91 . 22 ARG N N 121.1 0.14 1 92 . 23 THR H H 7.86 0.015 1 93 . 23 THR C C 176.6 0.08 1 94 . 23 THR CA C 66.9 0.31 1 95 . 23 THR CB C 68.8 0.31 1 96 . 23 THR N N 116.6 0.14 1 97 . 24 HIS H H 7.30 0.015 1 98 . 24 HIS C C 178.3 0.08 1 99 . 24 HIS CA C 59.3 0.31 1 100 . 24 HIS CB C 28.6 0.31 1 101 . 24 HIS N N 121.4 0.14 1 102 . 25 GLN H H 8.88 0.015 1 103 . 25 GLN C C 177.8 0.08 1 104 . 25 GLN CA C 60.5 0.31 1 105 . 25 GLN CB C 28.8 0.31 1 106 . 25 GLN N N 121.1 0.14 1 107 . 26 LYS H H 7.10 0.015 1 108 . 26 LYS C C 178.2 0.08 1 109 . 26 LYS CA C 59.3 0.31 1 110 . 26 LYS CB C 32.9 0.31 1 111 . 26 LYS N N 118.0 0.14 1 112 . 27 THR H H 7.61 0.015 1 113 . 27 THR C C 175.5 0.08 1 114 . 27 THR CA C 64.1 0.31 1 115 . 27 THR CB C 69.7 0.31 1 116 . 27 THR N N 109.7 0.14 1 117 . 28 HIS H H 6.83 0.015 1 118 . 28 HIS C C 175.1 0.08 1 119 . 28 HIS CA C 56.1 0.31 1 120 . 28 HIS CB C 29.1 0.31 1 121 . 28 HIS N N 119.6 0.14 1 122 . 29 ARG H H 7.64 0.015 1 123 . 29 ARG C C 176.6 0.08 1 124 . 29 ARG CA C 57.1 0.31 1 125 . 29 ARG CB C 31.2 0.31 1 126 . 29 ARG N N 121.0 0.14 1 127 . 30 GLY H H 8.30 0.015 5 128 . 30 GLY C C 173.6 0.08 5 129 . 30 GLY CA C 45.8 0.31 5 130 . 30 GLY N N 110.4 0.14 5 131 . 31 GLU H H 8.12 0.015 1 132 . 31 GLU C C 176.0 0.08 1 133 . 31 GLU CA C 56.8 0.31 1 134 . 31 GLU CB C 31.0 0.31 1 135 . 31 GLU N N 120.4 0.14 1 136 . 32 TYR H H 8.20 0.015 1 137 . 32 TYR C C 175.8 0.08 1 138 . 32 TYR CA C 57.4 0.31 1 139 . 32 TYR CB C 38.0 0.31 1 140 . 32 TYR N N 123.1 0.14 1 141 . 33 THR H H 7.72 0.015 1 142 . 33 THR C C 174.1 0.08 1 143 . 33 THR CA C 62.3 0.31 1 144 . 33 THR CB C 70.0 0.31 1 145 . 33 THR N N 112.1 0.14 1 146 . 34 PHE H H 8.16 0.015 1 147 . 34 PHE C C 174.5 0.08 1 148 . 34 PHE CA C 58.3 0.31 1 149 . 34 PHE CB C 39.2 0.31 1 150 . 34 PHE N N 123.4 0.14 1 151 . 35 VAL H H 8.25 0.015 1 152 . 35 VAL C C 174.9 0.08 1 153 . 35 VAL CA C 61.7 0.31 1 154 . 35 VAL CB C 34.8 0.31 1 155 . 35 VAL N N 125.5 0.14 1 156 . 36 CYS H H 8.99 0.015 1 157 . 36 CYS C C 175.7 0.08 1 158 . 36 CYS CA C 61.2 0.31 1 159 . 36 CYS CB C 30.7 0.31 1 160 . 36 CYS N N 129.8 0.14 1 161 . 37 ASN H H 8.52 0.015 1 162 . 37 ASN C C 175.4 0.08 1 163 . 37 ASN CA C 53.6 0.31 1 164 . 37 ASN CB C 39.3 0.31 1 165 . 37 ASN N N 128.1 0.14 1 166 . 38 GLN H H 8.47 0.015 1 167 . 38 GLN C C 176.8 0.08 1 168 . 38 GLN CA C 56.9 0.31 1 169 . 38 GLN CB C 28.5 0.31 1 170 . 38 GLN N N 124.5 0.14 1 171 . 39 GLU H H 8.90 0.015 1 172 . 39 GLU C C 177.6 0.08 1 173 . 39 GLU CA C 58.7 0.31 1 174 . 39 GLU CB C 29.8 0.31 1 175 . 39 GLU N N 131.0 0.14 1 176 . 40 GLY H H 8.87 0.015 5 177 . 40 GLY C C 173.4 0.08 5 178 . 40 GLY CA C 46.0 0.31 5 179 . 40 GLY N N 114.6 0.14 5 180 . 41 CYS H H 7.77 0.015 1 181 . 41 CYS C C 175.8 0.08 1 182 . 41 CYS CA C 60.8 0.31 1 183 . 41 CYS CB C 29.4 0.31 1 184 . 41 CYS N N 123.3 0.14 1 185 . 42 GLY H H 8.03 0.015 1 186 . 42 GLY CA C 46.5 0.31 1 187 . 42 GLY N N 106.4 0.14 1 188 . 43 LYS H H 7.92 0.015 1 189 . 43 LYS C C 173.4 0.08 1 190 . 43 LYS CA C 58.4 0.31 1 191 . 43 LYS CB C 34.1 0.31 1 192 . 43 LYS N N 122.7 0.14 1 193 . 44 ALA H H 7.48 0.015 1 194 . 44 ALA C C 176.0 0.08 1 195 . 44 ALA CA C 50.7 0.31 1 196 . 44 ALA CB C 23.6 0.31 1 197 . 44 ALA N N 122.8 0.14 1 198 . 45 PHE H H 8.82 0.015 1 199 . 45 PHE C C 175.4 0.08 1 200 . 45 PHE CA C 58.2 0.31 1 201 . 45 PHE CB C 44.0 0.31 1 202 . 45 PHE N N 118.2 0.14 1 203 . 46 LEU H H 9.20 0.015 1 204 . 46 LEU C C 178.0 0.08 1 205 . 46 LEU CA C 57.2 0.31 1 206 . 46 LEU CB C 44.2 0.31 1 207 . 46 LEU N N 120.3 0.14 1 208 . 47 THR H H 7.15 0.015 1 209 . 47 THR C C 173.4 0.08 1 210 . 47 THR CA C 59.1 0.31 1 211 . 47 THR CB C 73.7 0.31 1 212 . 47 THR N N 104.2 0.14 1 213 . 48 SER H H 7.92 0.015 1 214 . 48 SER C C 177.2 0.08 1 215 . 48 SER CA C 60.3 0.31 1 216 . 48 SER CB C 62.3 0.31 1 217 . 48 SER N N 117.0 0.14 1 218 . 49 TYR H H 7.77 0.015 1 219 . 49 TYR CA C 60.9 0.31 1 220 . 49 TYR CB C 38.4 0.31 1 221 . 49 TYR N N 122.7 0.14 1 222 . 50 SER H H 7.81 0.015 1 223 . 50 SER C C 177.0 0.08 1 224 . 50 SER CA C 62.1 0.31 4 225 . 50 SER CB C 62.1 0.31 4 226 . 50 SER N N 115.3 0.14 1 227 . 51 LEU H H 7.07 0.015 1 228 . 51 LEU C C 176.5 0.08 1 229 . 51 LEU CA C 58.5 0.31 1 230 . 51 LEU CB C 41.5 0.31 1 231 . 51 LEU N N 124.1 0.14 1 232 . 52 ARG H H 7.95 0.015 1 233 . 52 ARG C C 178.9 0.08 1 234 . 52 ARG CA C 59.7 0.31 1 235 . 52 ARG CB C 30.1 0.31 1 236 . 52 ARG N N 119.6 0.14 1 237 . 53 ILE H H 7.38 0.015 1 238 . 53 ILE C C 178.5 0.08 1 239 . 53 ILE CA C 63.6 0.31 1 240 . 53 ILE CB C 37.5 0.31 1 241 . 53 ILE N N 118.2 0.14 1 242 . 54 HIS H H 7.28 0.015 1 243 . 54 HIS C C 176.8 0.08 1 244 . 54 HIS CA C 59.6 0.31 1 245 . 54 HIS CB C 29.1 0.31 1 246 . 54 HIS N N 121.0 0.14 1 247 . 55 VAL H H 8.20 0.015 1 248 . 55 VAL C C 177.5 0.08 1 249 . 55 VAL CA C 66.3 0.31 1 250 . 55 VAL CB C 32.1 0.31 1 251 . 55 VAL N N 114.1 0.14 1 252 . 56 ARG H H 6.89 0.015 1 253 . 56 ARG C C 178.6 0.08 1 254 . 56 ARG CA C 58.9 0.31 1 255 . 56 ARG CB C 30.7 0.31 1 256 . 56 ARG N N 119.9 0.14 1 257 . 57 VAL H H 7.92 0.015 1 258 . 57 VAL C C 177.4 0.08 1 259 . 57 VAL CA C 64.4 0.31 1 260 . 57 VAL CB C 31.0 0.31 1 261 . 57 VAL N N 116.8 0.14 1 262 . 58 HIS H H 7.22 0.015 1 263 . 58 HIS C C 175.6 0.08 1 264 . 58 HIS CA C 55.9 0.31 1 265 . 58 HIS CB C 29.0 0.31 1 266 . 58 HIS N N 117.7 0.14 1 267 . 59 THR H H 7.65 0.015 1 268 . 59 THR C C 174.5 0.08 1 269 . 59 THR CA C 62.7 0.31 1 270 . 59 THR CB C 70.0 0.31 1 271 . 59 THR N N 114.4 0.14 1 272 . 60 LYS H H 8.02 0.015 1 273 . 60 LYS C C 176.5 0.08 1 274 . 60 LYS CA C 56.7 0.31 1 275 . 60 LYS CB C 33.0 0.31 1 276 . 60 LYS N N 123.3 0.14 1 277 . 61 GLU H H 8.12 0.015 1 278 . 61 GLU C C 176.5 0.08 1 279 . 61 GLU CA C 57.4 0.31 1 280 . 61 GLU CB C 30.6 0.31 1 281 . 61 GLU N N 121.6 0.14 1 282 . 63 PRO CA C 63.8 0.31 1 283 . 63 PRO CB C 32.9 0.31 1 284 . 64 PHE H H 8.00 0.015 1 285 . 64 PHE C C 174.9 0.08 1 286 . 64 PHE CA C 57.8 0.31 1 287 . 64 PHE CB C 39.1 0.31 1 288 . 64 PHE N N 119.3 0.14 1 289 . 65 GLU H H 8.44 0.015 1 290 . 65 GLU C C 175.2 0.08 1 291 . 65 GLU CA C 56.0 0.31 1 292 . 65 GLU CB C 32.1 0.31 1 293 . 65 GLU N N 125.5 0.14 1 294 . 66 CYS H H 8.62 0.015 1 295 . 66 CYS C C 175.2 0.08 1 296 . 66 CYS CA C 62.3 0.31 1 297 . 66 CYS CB C 30.5 0.31 1 298 . 66 CYS N N 126.5 0.14 1 299 . 67 ASP H H 8.33 0.015 1 300 . 67 ASP C C 176.4 0.08 1 301 . 67 ASP CA C 54.2 0.31 1 302 . 67 ASP CB C 41.0 0.31 1 303 . 67 ASP N N 128.2 0.14 1 304 . 68 VAL H H 8.48 0.015 1 305 . 68 VAL C C 176.8 0.08 1 306 . 68 VAL CA C 64.6 0.31 1 307 . 68 VAL CB C 32.0 0.31 1 308 . 68 VAL N N 126.7 0.14 1 309 . 69 GLN H H 8.68 0.015 1 310 . 69 GLN C C 176.9 0.08 1 311 . 69 GLN CA C 58.5 0.31 1 312 . 69 GLN CB C 28.5 0.31 1 313 . 69 GLN N N 131.0 0.14 1 314 . 70 GLY H H 9.04 0.015 5 315 . 70 GLY C C 173.2 0.08 5 316 . 70 GLY CA C 45.8 0.31 5 317 . 70 GLY N N 115.3 0.14 5 318 . 71 CYS H H 8.07 0.015 1 319 . 71 CYS CA C 61.5 0.31 1 320 . 71 CYS CB C 30.2 0.31 1 321 . 71 CYS N N 125.0 0.14 1 322 . 72 GLU CA C 56.7 0.31 1 323 . 72 GLU CB C 29.3 0.31 1 324 . 73 LYS H H 7.90 0.015 1 325 . 73 LYS C C 174.2 0.08 1 326 . 73 LYS CA C 57.3 0.31 1 327 . 73 LYS CB C 34.0 0.31 1 328 . 73 LYS N N 122.0 0.14 1 329 . 74 ALA H H 7.41 0.015 1 330 . 74 ALA C C 175.4 0.08 1 331 . 74 ALA CA C 51.0 0.31 1 332 . 74 ALA CB C 23.5 0.31 1 333 . 74 ALA N N 122.7 0.14 1 334 . 75 PHE H H 8.55 0.015 1 335 . 75 PHE CA C 57.4 0.31 1 336 . 75 PHE CB C 45.6 0.31 1 337 . 75 PHE N N 116.2 0.14 1 338 . 76 ASN CA C 54.9 0.31 1 339 . 76 ASN CB C 39.7 0.31 1 340 . 77 THR H H 7.17 0.015 1 341 . 77 THR C C 173.6 0.08 1 342 . 77 THR CA C 59.3 0.31 1 343 . 77 THR CB C 73.3 0.31 1 344 . 77 THR N N 107.0 0.14 1 345 . 78 LEU H H 7.99 0.015 1 346 . 78 LEU C C 178.5 0.08 1 347 . 78 LEU CA C 57.0 0.31 1 348 . 78 LEU CB C 41.5 0.31 1 349 . 78 LEU N N 124.7 0.14 1 350 . 79 TYR H H 7.87 0.015 1 351 . 79 TYR C C 178.6 0.08 1 352 . 79 TYR CA C 61.3 0.31 1 353 . 79 TYR CB C 38.0 0.31 1 354 . 79 TYR N N 117.8 0.14 1 355 . 80 ARG H H 7.37 0.015 1 356 . 80 ARG C C 178.7 0.08 1 357 . 80 ARG CA C 59.0 0.31 1 358 . 80 ARG CB C 30.5 0.31 1 359 . 80 ARG N N 119.5 0.14 1 360 . 81 LEU H H 7.21 0.015 1 361 . 81 LEU CA C 58.7 0.31 1 362 . 81 LEU CB C 40.3 0.31 1 363 . 81 LEU N N 122.6 0.14 1 364 . 82 LYS CA C 59.5 0.31 1 365 . 82 LYS CB C 32.2 0.31 1 366 . 83 ALA H H 7.53 0.015 1 367 . 83 ALA C C 180.1 0.08 1 368 . 83 ALA CA C 55.4 0.31 1 369 . 83 ALA CB C 18.6 0.31 1 370 . 83 ALA N N 121.7 0.14 1 371 . 84 HIS H H 7.25 0.015 1 372 . 84 HIS C C 176.8 0.08 1 373 . 84 HIS CA C 59.2 0.31 1 374 . 84 HIS CB C 29.3 0.31 1 375 . 84 HIS N N 119.0 0.14 1 376 . 85 GLN H H 8.48 0.015 1 377 . 85 GLN C C 178.4 0.08 1 378 . 85 GLN CA C 60.1 0.31 1 379 . 85 GLN CB C 29.0 0.31 1 380 . 85 GLN N N 117.8 0.14 1 381 . 86 ARG H H 7.21 0.015 1 382 . 86 ARG C C 177.9 0.08 1 383 . 86 ARG CA C 58.7 0.31 1 384 . 86 ARG CB C 30.4 0.31 1 385 . 86 ARG N N 118.5 0.14 1 386 . 87 LEU H H 7.57 0.015 1 387 . 87 LEU C C 178.8 0.08 1 388 . 87 LEU CA C 56.6 0.31 1 389 . 87 LEU CB C 41.4 0.31 1 390 . 87 LEU N N 118.6 0.14 1 391 . 88 HIS H H 7.19 0.015 1 392 . 88 HIS C C 175.7 0.08 1 393 . 88 HIS CA C 56.7 0.31 1 394 . 88 HIS CB C 29.3 0.31 1 395 . 88 HIS N N 116.6 0.14 1 396 . 89 THR H H 7.72 0.015 1 397 . 89 THR C C 175.3 0.08 1 398 . 89 THR CA C 63.1 0.31 1 399 . 89 THR CB C 70.1 0.31 1 400 . 89 THR N N 113.7 0.14 1 401 . 90 GLY H H 8.29 0.015 5 402 . 90 GLY C C 173.8 0.08 5 403 . 90 GLY CA C 45.8 0.31 5 404 . 90 GLY N N 112.3 0.14 5 405 . 91 LYS H H 8.04 0.015 1 406 . 91 LYS C C 176.1 0.08 1 407 . 91 LYS CA C 56.3 0.31 1 408 . 91 LYS CB C 33.8 0.31 1 409 . 91 LYS N N 121.3 0.14 1 410 . 92 THR H H 7.54 0.015 1 411 . 92 THR C C 173.1 0.08 1 412 . 92 THR CA C 61.0 0.31 1 413 . 92 THR CB C 71.3 0.31 1 414 . 92 THR N N 113.2 0.14 1 415 . 93 PHE H H 8.86 0.015 1 416 . 93 PHE C C 175.1 0.08 1 417 . 93 PHE CA C 57.5 0.31 1 418 . 93 PHE CB C 40.7 0.31 1 419 . 93 PHE N N 122.0 0.14 1 420 . 94 ASN H H 8.81 0.015 1 421 . 94 ASN C C 173.9 0.08 1 422 . 94 ASN CA C 53.6 0.31 1 423 . 94 ASN CB C 40.0 0.31 1 424 . 94 ASN N N 124.1 0.14 1 425 . 95 CYS H H 8.31 0.015 1 426 . 95 CYS C C 176.3 0.08 1 427 . 95 CYS CA C 61.9 0.31 1 428 . 95 CYS CB C 30.9 0.31 1 429 . 95 CYS N N 124.7 0.14 1 430 . 96 GLU H H 8.61 0.015 1 431 . 96 GLU C C 176.8 0.08 1 432 . 96 GLU CA C 56.5 0.31 1 433 . 96 GLU CB C 30.8 0.31 1 434 . 96 GLU N N 128.1 0.14 1 435 . 97 SER H H 8.86 0.015 1 436 . 97 SER C C 175.6 0.08 1 437 . 97 SER CA C 60.5 0.31 1 438 . 97 SER CB C 63.3 0.31 1 439 . 97 SER N N 122.0 0.14 1 440 . 98 GLN H H 8.65 0.015 1 441 . 98 GLN C C 177.6 0.08 1 442 . 98 GLN CA C 58.6 0.31 1 443 . 98 GLN CB C 28.8 0.31 1 444 . 98 GLN N N 128.6 0.14 1 445 . 99 GLY H H 8.96 0.015 5 446 . 99 GLY C C 173.5 0.08 5 447 . 99 GLY CA C 45.9 0.31 5 448 . 99 GLY N N 115.3 0.14 5 449 . 100 CYS H H 7.90 0.015 1 450 . 100 CYS C C 175.2 0.08 1 451 . 100 CYS CA C 60.5 0.31 1 452 . 100 CYS CB C 31.2 0.31 1 453 . 100 CYS N N 124.7 0.14 1 454 . 101 SER H H 8.64 0.015 1 455 . 101 SER C C 174.9 0.08 1 456 . 101 SER CA C 58.3 0.31 1 457 . 101 SER CB C 64.0 0.31 1 458 . 101 SER N N 120.0 0.14 1 459 . 102 LYS H H 8.22 0.015 1 460 . 102 LYS C C 175.0 0.08 1 461 . 102 LYS CA C 57.3 0.31 1 462 . 102 LYS CB C 33.7 0.31 1 463 . 102 LYS N N 123.4 0.14 1 464 . 103 TYR H H 7.22 0.015 1 465 . 103 TYR C C 173.4 0.08 1 466 . 103 TYR CA C 56.0 0.31 1 467 . 103 TYR CB C 41.8 0.31 1 468 . 103 TYR N N 117.6 0.14 1 469 . 104 PHE H H 8.68 0.015 1 470 . 104 PHE C C 175.8 0.08 1 471 . 104 PHE CA C 57.8 0.31 1 472 . 104 PHE CB C 44.7 0.31 1 473 . 104 PHE N N 117.3 0.14 1 474 . 105 THR H H 9.46 0.015 1 475 . 105 THR C C 175.0 0.08 1 476 . 105 THR CA C 63.3 0.31 1 477 . 105 THR CB C 70.0 0.31 1 478 . 105 THR N N 112.0 0.14 1 479 . 106 THR H H 7.33 0.015 1 480 . 106 THR C C 173.5 0.08 1 481 . 106 THR CA C 59.7 0.31 1 482 . 106 THR CB C 73.3 0.31 1 483 . 106 THR N N 109.3 0.14 1 484 . 107 LEU H H 8.07 0.015 1 485 . 107 LEU C C 178.9 0.08 1 486 . 107 LEU CA C 57.3 0.31 1 487 . 107 LEU CB C 41.7 0.31 1 488 . 107 LEU N N 125.0 0.14 1 489 . 108 SER H H 8.18 0.015 1 490 . 108 SER C C 177.4 0.08 1 491 . 108 SER CA C 62.0 0.31 1 492 . 108 SER CB C 62.2 0.31 1 493 . 108 SER N N 113.7 0.14 1 494 . 109 ASP H H 7.65 0.015 1 495 . 109 ASP C C 178.7 0.08 1 496 . 109 ASP CA C 57.6 0.31 1 497 . 109 ASP CB C 40.4 0.31 1 498 . 109 ASP N N 121.6 0.14 1 499 . 110 LEU H H 7.17 0.015 1 500 . 110 LEU C C 177.8 0.08 1 501 . 110 LEU CA C 58.7 0.31 1 502 . 110 LEU CB C 40.9 0.31 1 503 . 110 LEU N N 123.3 0.14 1 504 . 111 ARG H H 8.54 0.015 1 505 . 111 ARG C C 179.0 0.08 1 506 . 111 ARG CA C 60.4 0.31 1 507 . 111 ARG CB C 30.0 0.31 1 508 . 111 ARG N N 119.2 0.14 1 509 . 112 LYS H H 7.49 0.015 1 510 . 112 LYS C C 178.6 0.08 1 511 . 112 LYS CA C 60.0 0.31 1 512 . 112 LYS CB C 33.1 0.31 1 513 . 112 LYS N N 118.9 0.14 1 514 . 113 HIS H H 7.37 0.015 1 515 . 113 HIS C C 178.7 0.08 1 516 . 113 HIS CA C 59.4 0.31 1 517 . 113 HIS CB C 29.4 0.31 1 518 . 113 HIS N N 119.4 0.14 1 519 . 114 ILE H H 8.74 0.015 1 520 . 114 ILE C C 177.5 0.08 1 521 . 114 ILE CA C 66.2 0.31 1 522 . 114 ILE CB C 38.7 0.31 1 523 . 114 ILE N N 122.0 0.14 1 524 . 115 ARG H H 6.84 0.015 1 525 . 115 ARG C C 176.5 0.08 1 526 . 115 ARG CA C 58.1 0.31 1 527 . 115 ARG CB C 30.6 0.31 1 528 . 115 ARG N N 117.6 0.14 1 529 . 116 THR H H 7.69 0.015 1 530 . 116 THR C C 174.6 0.08 1 531 . 116 THR CA C 63.1 0.31 1 532 . 116 THR CB C 70.1 0.31 1 533 . 116 THR N N 109.7 0.14 1 534 . 117 HIS H H 7.00 0.015 1 535 . 117 HIS CA C 58.5 0.31 1 536 . 117 HIS CB C 30.1 0.31 1 537 . 117 HIS N N 126.8 0.14 1 stop_ save_