data_4040 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Main-Chain NMR Assignments for AsiA ; _BMRB_accession_number 4040 _BMRB_flat_file_name bmr4040.str _Entry_type update _Submission_date 1997-06-30 _Accession_date 1997-07-02 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; HN, N, CA, HA, CO, and CB NMR assignments ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Urbauer Jeffrey L. . 2 Adelman Karen . . 3 Brody Edward N. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 170 "13C chemical shifts" 251 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-10-10 reformat BMRB 'Format updated to NMR-STAR version 2.1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Urbauer J. L., Adelman K., and Brody E. N., "Main-Chain NMR Assignments for AsiA," J. Biomol. NMR 10, 205-206 (1997). ; _Citation_title 'Main-Chain NMR Assignments for AsiA' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Urbauer Jeffrey L. . 2 Adelman Karen . . 3 Brody Edward N. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 10 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 205 _Page_last 206 _Year 1997 _Details . loop_ _Keyword anti-sigma-A AsiA assignments NMR stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_one _Saveframe_category citation _Citation_full ; Wishart D. S., Bigam C. G., Yao J., Abildgaard F., Dyson H. J., Oldfield E., Markley J. L., Sykes B.D., J. Biomol. NMR 6, 135-140 (1995) ; _Citation_title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8589602 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wishart 'D S' S. . 2 Bigam 'C G' G. . 3 Yao J . . 4 Abildgaard F . . 5 Dyson 'H J' J. . 6 Oldfield E . . 7 Markley 'J L' L. . 8 Sykes 'B D' D. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of biomolecular NMR' _Journal_volume 6 _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 135 _Page_last 140 _Year 1995 _Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; save_ ################################## # Molecular system description # ################################## save_system_AsiA _Saveframe_category molecular_system _Mol_system_name Anti-sigma-A _Abbreviation_common AsiA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Anti-sigma-A $AsiA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'regulatory protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AsiA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Anti-sigma-A _Abbreviation_common AsiA _Molecular_mass 10590 _Mol_thiol_state . _Details '10kd anti-sigma factor, T4 bacteriophage encoded' ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MNKNIDTVREIITVASILIK FSREDIVENRANFIAFLNEI GVTHEGRKLNQNSFRKIVSE LTQEDKKTLIDEFNEGFEGV YRYLEMYTNK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 LYS 4 ASN 5 ILE 6 ASP 7 THR 8 VAL 9 ARG 10 GLU 11 ILE 12 ILE 13 THR 14 VAL 15 ALA 16 SER 17 ILE 18 LEU 19 ILE 20 LYS 21 PHE 22 SER 23 ARG 24 GLU 25 ASP 26 ILE 27 VAL 28 GLU 29 ASN 30 ARG 31 ALA 32 ASN 33 PHE 34 ILE 35 ALA 36 PHE 37 LEU 38 ASN 39 GLU 40 ILE 41 GLY 42 VAL 43 THR 44 HIS 45 GLU 46 GLY 47 ARG 48 LYS 49 LEU 50 ASN 51 GLN 52 ASN 53 SER 54 PHE 55 ARG 56 LYS 57 ILE 58 VAL 59 SER 60 GLU 61 LEU 62 THR 63 GLN 64 GLU 65 ASP 66 LYS 67 LYS 68 THR 69 LEU 70 ILE 71 ASP 72 GLU 73 PHE 74 ASN 75 GLU 76 GLY 77 PHE 78 GLU 79 GLY 80 VAL 81 TYR 82 ARG 83 TYR 84 LEU 85 GLU 86 MET 87 TYR 88 THR 89 ASN 90 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-28 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 1JR5 "Solution Structure Of The Anti-Sigma Factor Asia Homodimer" 100.00 90 100.00 100.00 8.50e-56 PDB 1TKV "Solution Structure Of T4 Asia Dimer" 100.00 90 100.00 100.00 8.50e-56 PDB 1TL6 "Solution Structure Of T4 Bacteriphage Asia Monomer" 100.00 90 100.00 100.00 8.50e-56 PDB 1TLH "T4 Asia Bound To Sigma70 Region 4" 100.00 90 100.00 100.00 8.50e-56 DBJ BAI83269 "anti-sigma factor [Enterobacteria phage AR1]" 100.00 90 100.00 100.00 8.50e-56 EMBL CUL01214 "unnamed protein product [Escherichia phage slur02]" 100.00 90 100.00 100.00 8.50e-56 EMBL CUL02094 "Anti-Sigma Factor A [Escherichia phage slur04]" 100.00 90 100.00 100.00 8.50e-56 EMBL CUL02264 "Anti-Sigma Factor A [Escherichia phage slur07]" 100.00 90 100.00 100.00 8.50e-56 EMBL CUL03022 "Anti-Sigma Factor A [Escherichia phage slur11]" 100.00 90 100.00 100.00 8.50e-56 EMBL CUL03542 "Anti-Sigma Factor A [Escherichia phage slur13]" 100.00 90 100.00 100.00 8.50e-56 GB AAA32480 "10K-anti sigma factor [Enterobacteria phage T4]" 100.00 90 100.00 100.00 8.50e-56 GB AAD42539 "AsiA anti-sigma 70 protein [Enterobacteria phage T4]" 100.00 90 100.00 100.00 8.50e-56 GB ABI95070 "AsiA [Enterobacteria phage RB32]" 100.00 90 100.00 100.00 8.50e-56 GB ACP30892 "AsiA [Enterobacteria phage RB14]" 100.00 90 100.00 100.00 8.50e-56 GB ACP31169 "AsiA [Enterobacteria phage RB51]" 100.00 90 98.89 98.89 6.96e-55 REF NP_049866 "AsiA anti-sigma 70 protein [Enterobacteria phage T4]" 100.00 90 100.00 100.00 8.50e-56 REF YP_002854206 "AsiA [Enterobacteria phage RB51]" 100.00 90 98.89 98.89 6.96e-55 REF YP_002854584 "AsiA [Enterobacteria phage RB14]" 100.00 90 100.00 100.00 8.50e-56 REF YP_004415143 "hypothetical protein Shfl2p255 [Shigella phage Shfl2]" 100.00 90 100.00 100.00 8.50e-56 REF YP_006986809 "anti-sigma 70 protein [Enterobacteria phage vB_EcoM_ACG-C40]" 100.00 90 100.00 100.00 8.50e-56 SP P32267 "RecName: Full=10 kDa anti-sigma factor; AltName: Full=10 kDa RNA polymerase-associated protein; AltName: Full=Audrey Stevens' i" 100.00 90 100.00 100.00 8.50e-56 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _ICTVdb_decimal_code _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Details $AsiA 'bacteriophage t4' [43.0.1.0.001]0 10665 Viruses . 't4-like phages' 'coliphage T4' d+ 'AsiA is a T4 bacteriophage encoded protein' 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 _Details $AsiA 'recombinant technology' 'E. coli' Escherichia coli JM101 plasmid pBAS-M1 'natural source' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details '600 uL NMR sample, 13C, 15N uniform labeling, 1.5 mM AsiA, pH 6.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AsiA 1.5 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 50 mM . 'sodium azide' 0.02 % . D2O 10.0 % . H2O 90.0 % . stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details '600 uL NMR sample, 15N uniform labeling, 2.0 mM AsiA, pH 6.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AsiA 2.0 mM '[U-99% 15N]' 'potassium phosphate' 50 mM . 'sodium azide' 0.02 % . D2O 10.0 % . H2O 90.0 % . stop_ save_ ############################# # Purity of the molecules # ############################# save_mol_purity_list _Saveframe_category sample_mol_purity _Sample_label $sample_one loop_ _Mol_label _Mol_purity_value _Mol_purity_value_units _Mol_purity_measurement_method $AsiA 95 percent 'SDS page' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.02 n/a temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 _Indirect_shift_ratio_citation_label DSS C 13 'methyl protons' ppm 0.00 external indirect cylindrical 'external to the sample' parallel 0.251449530 $citation_one DSS H 1 'methyl protons' ppm 0.00 external direct cylindrical 'external to the sample' parallel . . DSS N 15 'methyl protons' ppm 0.00 external indirect cylindrical 'external to the sample' parallel 0.101329118 $citation_one 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_assigned_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one $sample_two stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name Anti-sigma-A _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 4 ASN C C 177.0 0.20 1 2 . 4 ASN CA C 55.4 0.20 1 3 . 4 ASN CB C 29.4 0.20 1 4 . 5 ILE H H 8.93 0.20 1 5 . 5 ILE HA H 3.85 0.02 1 6 . 5 ILE C C 175.3 0.20 1 7 . 5 ILE CA C 61.5 0.20 1 8 . 5 ILE CB C 35.2 0.20 1 9 . 5 ILE N N 116.8 0.20 1 10 . 6 ASP H H 6.79 0.20 1 11 . 6 ASP HA H 4.66 0.02 1 12 . 6 ASP C C 178.2 0.20 1 13 . 6 ASP CA C 54.9 0.20 1 14 . 6 ASP CB C 38.2 0.20 1 15 . 6 ASP N N 122.2 0.20 1 16 . 7 THR H H 8.28 0.20 1 17 . 7 THR HA H 3.94 0.02 1 18 . 7 THR C C 176.3 0.20 1 19 . 7 THR CA C 64.7 0.20 1 20 . 7 THR N N 120.5 0.20 1 21 . 8 VAL H H 8.46 0.20 1 22 . 8 VAL HA H 3.43 0.02 1 23 . 8 VAL C C 177.1 0.20 1 24 . 8 VAL CA C 65.4 0.20 1 25 . 8 VAL CB C 28.2 0.20 1 26 . 8 VAL N N 120.3 0.20 1 27 . 9 ARG H H 8.60 0.20 1 28 . 9 ARG C C 178.2 0.20 1 29 . 9 ARG CA C 58.5 0.20 1 30 . 9 ARG CB C 28.3 0.20 1 31 . 9 ARG N N 120.5 0.20 1 32 . 10 GLU H H 7.80 0.20 1 33 . 10 GLU HA H 3.99 0.02 1 34 . 10 GLU C C 177.7 0.20 1 35 . 10 GLU CA C 57.3 0.20 1 36 . 10 GLU CB C 26.5 0.20 1 37 . 10 GLU N N 117.5 0.20 1 38 . 11 ILE H H 8.52 0.20 1 39 . 11 ILE HA H 3.48 0.02 1 40 . 11 ILE C C 177.4 0.20 1 41 . 11 ILE CA C 64.5 0.20 1 42 . 11 ILE CB C 35.6 0.20 1 43 . 11 ILE N N 120.4 0.20 1 44 . 12 ILE H H 8.77 0.20 1 45 . 12 ILE HA H 3.52 0.02 1 46 . 12 ILE C C 178.7 0.20 1 47 . 12 ILE CA C 63.0 0.20 1 48 . 12 ILE CB C 35.6 0.20 1 49 . 12 ILE N N 120.5 0.20 1 50 . 13 THR H H 8.33 0.20 1 51 . 13 THR HA H 4.07 0.02 1 52 . 13 THR C C 176.3 0.20 1 53 . 13 THR CA C 66.0 0.20 1 54 . 13 THR CB C 66.5 0.20 1 55 . 13 THR N N 120.6 0.20 1 56 . 14 VAL H H 8.77 0.20 1 57 . 14 VAL HA H 3.54 0.02 1 58 . 14 VAL C C 177.8 0.20 1 59 . 14 VAL CA C 65.3 0.20 1 60 . 14 VAL CB C 28.9 0.20 1 61 . 14 VAL N N 120.7 0.20 1 62 . 15 ALA H H 9.03 0.20 1 63 . 15 ALA HA H 3.84 0.02 1 64 . 15 ALA C C 178.6 0.20 1 65 . 15 ALA CA C 53.0 0.20 1 66 . 15 ALA CB C 15.9 0.20 1 67 . 15 ALA N N 121.3 0.20 1 68 . 16 SER H H 8.52 0.20 1 69 . 16 SER HA H 4.29 0.02 1 70 . 16 SER C C 177.2 0.20 1 71 . 16 SER CA C 59.7 0.20 1 72 . 16 SER N N 112.6 0.20 1 73 . 17 ILE H H 7.95 0.20 1 74 . 17 ILE HA H 3.38 0.02 1 75 . 17 ILE C C 176.7 0.20 1 76 . 17 ILE CA C 63.5 0.20 1 77 . 17 ILE CB C 35.7 0.20 1 78 . 17 ILE N N 122.5 0.20 1 79 . 18 LEU H H 7.93 0.20 1 80 . 18 LEU HA H 3.73 0.02 1 81 . 18 LEU C C 179.3 0.20 1 82 . 18 LEU CA C 56.0 0.20 1 83 . 18 LEU CB C 37.8 0.20 1 84 . 18 LEU N N 118.3 0.20 1 85 . 19 ILE H H 8.24 0.20 1 86 . 19 ILE HA H 3.48 0.02 1 87 . 19 ILE C C 180.0 0.20 1 88 . 19 ILE CA C 63.0 0.20 1 89 . 19 ILE CB C 34.5 0.20 1 90 . 19 ILE N N 119.1 0.20 1 91 . 20 LYS H H 8.06 0.20 1 92 . 20 LYS C C 178.4 0.20 1 93 . 20 LYS CA C 56.9 0.20 1 94 . 20 LYS CB C 29.5 0.20 1 95 . 20 LYS N N 123.9 0.20 1 96 . 21 PHE H H 7.86 0.20 1 97 . 21 PHE HA H 4.74 0.02 1 98 . 21 PHE C C 174.2 0.20 1 99 . 21 PHE CA C 53.4 0.20 1 100 . 21 PHE CB C 34.7 0.20 1 101 . 21 PHE N N 116.9 0.20 1 102 . 22 SER H H 8.03 0.20 1 103 . 22 SER HA H 4.36 0.02 1 104 . 22 SER C C 174.8 0.20 1 105 . 22 SER CA C 56.9 0.20 1 106 . 22 SER CB C 58.3 0.20 1 107 . 22 SER N N 111.4 0.20 1 108 . 23 ARG H H 8.60 0.20 1 109 . 23 ARG HA H 4.99 0.02 1 110 . 23 ARG C C 177.2 0.20 1 111 . 23 ARG CA C 48.5 0.20 1 112 . 23 ARG CB C 24.1 0.20 1 113 . 23 ARG N N 117.4 0.20 1 114 . 24 GLU H H 9.25 0.20 1 115 . 24 GLU HA H 3.51 0.02 1 116 . 24 GLU C C 175.9 0.20 1 117 . 24 GLU CA C 57.4 0.20 1 118 . 24 GLU CB C 25.9 0.20 1 119 . 24 GLU N N 121.7 0.20 1 120 . 25 ASP H H 8.66 0.20 1 121 . 25 ASP HA H 4.17 0.02 1 122 . 25 ASP C C 178.3 0.20 1 123 . 25 ASP CA C 53.5 0.20 1 124 . 25 ASP CB C 36.7 0.20 1 125 . 25 ASP N N 115.7 0.20 1 126 . 26 ILE H H 7.34 0.20 1 127 . 26 ILE HA H 3.59 0.02 1 128 . 26 ILE C C 174.8 0.20 1 129 . 26 ILE CA C 62.2 0.20 1 130 . 26 ILE CB C 35.9 0.20 1 131 . 26 ILE N N 119.9 0.20 1 132 . 27 VAL H H 6.20 0.20 1 133 . 27 VAL HA H 2.75 0.02 1 134 . 27 VAL C C 175.9 0.20 1 135 . 27 VAL CA C 61.3 0.20 1 136 . 27 VAL CB C 29.3 0.20 1 137 . 27 VAL N N 112.8 0.20 1 138 . 28 GLU H H 7.81 0.20 1 139 . 28 GLU HA H 3.73 0.02 1 140 . 28 GLU C C 175.4 0.20 1 141 . 28 GLU CA C 55.0 0.20 1 142 . 28 GLU CB C 27.2 0.20 1 143 . 28 GLU N N 114.1 0.20 1 144 . 29 ASN H H 6.86 0.20 1 145 . 29 ASN HA H 4.82 0.02 1 146 . 29 ASN C C 173.4 0.20 1 147 . 29 ASN CA C 49.3 0.20 1 148 . 29 ASN CB C 37.5 0.20 1 149 . 29 ASN N N 118.1 0.20 1 150 . 30 ARG H H 8.61 0.20 1 151 . 30 ARG HA H 4.75 0.02 1 152 . 30 ARG C C 177.3 0.20 1 153 . 30 ARG CA C 56.8 0.20 1 154 . 30 ARG CB C 26.7 0.20 1 155 . 30 ARG N N 126.3 0.20 1 156 . 31 ALA H H 8.16 0.20 1 157 . 31 ALA HA H 3.99 0.02 1 158 . 31 ALA C C 181.0 0.20 1 159 . 31 ALA CA C 52.7 0.20 1 160 . 31 ALA CB C 15.4 0.20 1 161 . 31 ALA N N 119.0 0.20 1 162 . 32 ASN H H 8.26 0.20 1 163 . 32 ASN HA H 4.53 0.02 1 164 . 32 ASN C C 178.3 0.20 1 165 . 32 ASN CA C 52.5 0.20 1 166 . 32 ASN CB C 34.5 0.20 1 167 . 32 ASN N N 119.4 0.20 1 168 . 33 PHE H H 9.28 0.20 1 169 . 33 PHE C C 177.8 0.20 1 170 . 33 PHE CA C 56.7 0.20 1 171 . 33 PHE CB C 35.8 0.20 1 172 . 33 PHE N N 125.1 0.20 1 173 . 34 ILE H H 8.27 0.20 1 174 . 34 ILE HA H 3.21 0.02 1 175 . 34 ILE C C 177.1 0.20 1 176 . 34 ILE CA C 62.8 0.20 1 177 . 34 ILE CB C 34.9 0.20 1 178 . 34 ILE N N 118.2 0.20 1 179 . 35 ALA H H 7.75 0.20 1 180 . 35 ALA HA H 4.15 0.02 1 181 . 35 ALA C C 180.3 0.20 1 182 . 35 ALA CA C 52.8 0.20 1 183 . 35 ALA CB C 15.3 0.20 1 184 . 35 ALA N N 120.3 0.20 1 185 . 36 PHE H H 8.27 0.20 1 186 . 36 PHE HA H 4.20 0.02 1 187 . 36 PHE C C 176.9 0.20 1 188 . 36 PHE CA C 59.5 0.20 1 189 . 36 PHE CB C 37.3 0.20 1 190 . 36 PHE N N 121.2 0.20 1 191 . 37 LEU H H 8.54 0.20 1 192 . 37 LEU HA H 3.69 0.02 1 193 . 37 LEU C C 178.5 0.20 1 194 . 37 LEU CA C 55.0 0.20 1 195 . 37 LEU CB C 38.6 0.20 1 196 . 37 LEU N N 118.3 0.20 1 197 . 38 ASN H H 8.30 0.20 1 198 . 38 ASN HA H 4.61 0.02 1 199 . 38 ASN C C 179.2 0.20 1 200 . 38 ASN CA C 52.4 0.20 1 201 . 38 ASN CB C 35.5 0.20 1 202 . 38 ASN N N 115.4 0.20 1 203 . 39 GLU H H 8.12 0.20 1 204 . 39 GLU HA H 4.03 0.02 1 205 . 39 GLU C C 178.4 0.20 1 206 . 39 GLU CA C 56.6 0.20 1 207 . 39 GLU CB C 27.1 0.20 1 208 . 39 GLU N N 123.0 0.20 1 209 . 40 ILE H H 7.47 0.20 1 210 . 40 ILE HA H 4.46 0.02 1 211 . 40 ILE C C 176.0 0.20 1 212 . 40 ILE CA C 58.1 0.20 1 213 . 40 ILE CB C 34.7 0.20 1 214 . 40 ILE N N 109.3 0.20 1 215 . 41 GLY H H 7.36 0.20 1 216 . 41 GLY HA2 H 3.67 0.02 2 217 . 41 GLY HA3 H 4.10 0.02 2 218 . 41 GLY C C 178.3 0.20 1 219 . 41 GLY CA C 43.9 0.20 1 220 . 41 GLY N N 106.7 0.20 1 221 . 42 VAL H H 8.02 0.20 1 222 . 42 VAL HA H 3.86 0.02 1 223 . 42 VAL C C 174.4 0.20 1 224 . 42 VAL CA C 61.2 0.20 1 225 . 42 VAL CB C 27.8 0.20 1 226 . 42 VAL N N 123.1 0.20 1 227 . 43 THR H H 7.76 0.20 1 228 . 43 THR HA H 4.48 0.02 1 229 . 43 THR C C 173.0 0.20 1 230 . 43 THR CA C 56.6 0.20 1 231 . 43 THR CB C 70.8 0.20 1 232 . 43 THR N N 115.9 0.20 1 233 . 44 HIS H H 8.72 0.20 1 234 . 44 HIS HA H 5.16 0.02 1 235 . 44 HIS C C 176.4 0.20 1 236 . 44 HIS CA C 54.1 0.20 1 237 . 44 HIS CB C 31.4 0.20 1 238 . 44 HIS N N 114.8 0.20 1 239 . 45 GLU H H 8.67 0.20 1 240 . 45 GLU HA H 3.63 0.02 1 241 . 45 GLU C C 176.1 0.20 1 242 . 45 GLU CA C 54.7 0.20 1 243 . 45 GLU CB C 24.8 0.20 1 244 . 45 GLU N N 126.8 0.20 1 245 . 46 GLY H H 8.42 0.20 1 246 . 46 GLY HA2 H 3.45 0.02 2 247 . 46 GLY HA3 H 4.04 0.02 2 248 . 46 GLY C C 174.0 0.20 1 249 . 46 GLY CA C 42.6 0.20 1 250 . 46 GLY N N 102.7 0.20 1 251 . 47 ARG H H 7.72 0.20 1 252 . 47 ARG HA H 4.64 0.02 1 253 . 47 ARG C C 175.6 0.20 1 254 . 47 ARG CA C 51.8 0.20 1 255 . 47 ARG CB C 30.0 0.20 1 256 . 47 ARG N N 119.8 0.20 1 257 . 48 LYS H H 8.40 0.20 1 258 . 48 LYS HA H 4.21 0.02 1 259 . 48 LYS C C 178.0 0.20 1 260 . 48 LYS CA C 54.3 0.20 1 261 . 48 LYS CB C 30.4 0.20 1 262 . 48 LYS N N 120.0 0.20 1 263 . 49 LEU H H 9.19 0.20 1 264 . 49 LEU HA H 4.17 0.02 1 265 . 49 LEU C C 176.4 0.20 1 266 . 49 LEU CA C 52.6 0.20 1 267 . 49 LEU CB C 41.5 0.20 1 268 . 49 LEU N N 123.8 0.20 1 269 . 50 ASN H H 8.03 0.20 1 270 . 50 ASN HA H 4.78 0.02 1 271 . 50 ASN C C 174.5 0.20 1 272 . 50 ASN CA C 49.3 0.20 1 273 . 50 ASN CB C 38.3 0.20 1 274 . 50 ASN N N 115.8 0.20 1 275 . 51 GLN H H 9.03 0.20 1 276 . 51 GLN C C 177.8 0.20 1 277 . 51 GLN CA C 57.9 0.20 1 278 . 51 GLN CB C 25.7 0.20 1 279 . 51 GLN N N 117.7 0.20 1 280 . 52 ASN H H 8.52 0.20 1 281 . 52 ASN HA H 4.66 0.02 1 282 . 52 ASN C C 177.8 0.20 1 283 . 52 ASN CA C 53.4 0.20 1 284 . 52 ASN CB C 35.9 0.20 1 285 . 52 ASN N N 117.5 0.20 1 286 . 53 SER H H 8.87 0.20 1 287 . 53 SER HA H 4.16 0.02 1 288 . 53 SER C C 176.4 0.20 1 289 . 53 SER CA C 58.4 0.20 1 290 . 53 SER CB C 60.0 0.20 1 291 . 53 SER N N 118.9 0.20 1 292 . 54 PHE H H 8.60 0.20 1 293 . 54 PHE HA H 3.95 0.02 1 294 . 54 PHE C C 176.1 0.20 1 295 . 54 PHE CA C 58.8 0.20 1 296 . 54 PHE CB C 37.4 0.20 1 297 . 54 PHE N N 122.2 0.20 1 298 . 55 ARG H H 7.56 0.20 1 299 . 55 ARG HA H 3.85 0.02 1 300 . 55 ARG C C 178.8 0.20 1 301 . 55 ARG CA C 56.8 0.20 1 302 . 55 ARG CB C 27.6 0.20 1 303 . 55 ARG N N 115.9 0.20 1 304 . 56 LYS H H 7.81 0.20 1 305 . 56 LYS HA H 3.93 0.02 1 306 . 56 LYS C C 177.8 0.20 1 307 . 56 LYS CA C 57.2 0.20 1 308 . 56 LYS CB C 30.4 0.20 1 309 . 56 LYS N N 120.8 0.20 1 310 . 57 ILE H H 7.92 0.20 1 311 . 57 ILE HA H 3.65 0.02 1 312 . 57 ILE C C 177.7 0.20 1 313 . 57 ILE CA C 62.2 0.20 1 314 . 57 ILE CB C 35.3 0.20 1 315 . 57 ILE N N 116.6 0.20 1 316 . 58 VAL H H 7.23 0.20 1 317 . 58 VAL HA H 3.56 0.02 1 318 . 58 VAL C C 178.9 0.20 1 319 . 58 VAL CA C 63.0 0.20 1 320 . 58 VAL CB C 29.5 0.20 1 321 . 58 VAL N N 114.5 0.20 1 322 . 59 SER H H 8.20 0.20 1 323 . 59 SER HA H 4.30 0.02 1 324 . 59 SER C C 175.5 0.20 1 325 . 59 SER CA C 58.6 0.20 1 326 . 59 SER CB C 60.8 0.20 1 327 . 59 SER N N 115.1 0.20 1 328 . 60 GLU H H 7.55 0.20 1 329 . 60 GLU HA H 4.25 0.02 1 330 . 60 GLU C C 177.1 0.20 1 331 . 60 GLU CA C 53.9 0.20 1 332 . 60 GLU CB C 27.1 0.20 1 333 . 60 GLU N N 118.9 0.20 1 334 . 61 LEU H H 7.13 0.20 1 335 . 61 LEU HA H 4.58 0.02 1 336 . 61 LEU C C 177.8 0.20 1 337 . 61 LEU CA C 52.8 0.20 1 338 . 61 LEU CB C 40.3 0.20 1 339 . 61 LEU N N 120.9 0.20 1 340 . 62 THR H H 9.28 0.20 1 341 . 62 THR HA H 4.49 0.02 1 342 . 62 THR C C 175.7 0.20 1 343 . 62 THR CA C 58.0 0.20 1 344 . 62 THR CB C 69.3 0.20 1 345 . 62 THR N N 116.6 0.20 1 346 . 63 GLN H H 9.06 0.20 1 347 . 63 GLN HA H 4.76 0.02 1 348 . 63 GLN C C 178.8 0.20 1 349 . 63 GLN CA C 56.8 0.20 1 350 . 63 GLN CB C 25.6 0.20 1 351 . 63 GLN N N 120.0 0.20 1 352 . 64 GLU H H 8.49 0.20 1 353 . 64 GLU HA H 3.97 0.02 1 354 . 64 GLU C C 178.9 0.20 1 355 . 64 GLU CA C 57.4 0.20 1 356 . 64 GLU CB C 26.5 0.20 1 357 . 64 GLU N N 119.7 0.20 1 358 . 65 ASP H H 7.95 0.20 1 359 . 65 ASP HA H 4.27 0.02 1 360 . 65 ASP C C 178.2 0.20 1 361 . 65 ASP CA C 55.0 0.20 1 362 . 65 ASP CB C 39.0 0.20 1 363 . 65 ASP N N 121.9 0.20 1 364 . 66 LYS H H 8.16 0.20 1 365 . 66 LYS HA H 3.62 0.02 1 366 . 66 LYS C C 177.5 0.20 1 367 . 66 LYS CA C 58.2 0.20 1 368 . 66 LYS CB C 29.5 0.20 1 369 . 66 LYS N N 118.4 0.20 1 370 . 67 LYS H H 7.81 0.20 1 371 . 67 LYS HA H 3.84 0.02 1 372 . 67 LYS C C 178.4 0.20 1 373 . 67 LYS CA C 56.9 0.20 1 374 . 67 LYS CB C 29.5 0.20 1 375 . 67 LYS N N 118.9 0.20 1 376 . 68 THR H H 7.95 0.20 1 377 . 68 THR HA H 3.89 0.02 1 378 . 68 THR C C 176.1 0.20 1 379 . 68 THR CA C 64.0 0.20 1 380 . 68 THR CB C 66.1 0.20 1 381 . 68 THR N N 116.9 0.20 1 382 . 69 LEU H H 7.96 0.20 1 383 . 69 LEU HA H 4.08 0.02 1 384 . 69 LEU C C 178.9 0.20 1 385 . 69 LEU CA C 55.4 0.20 1 386 . 69 LEU CB C 39.6 0.20 1 387 . 69 LEU N N 120.4 0.20 1 388 . 70 ILE H H 8.19 0.20 1 389 . 70 ILE HA H 3.56 0.02 1 390 . 70 ILE C C 178.6 0.20 1 391 . 70 ILE CA C 62.5 0.20 1 392 . 70 ILE CB C 35.3 0.20 1 393 . 70 ILE N N 121.2 0.20 1 394 . 71 ASP H H 7.87 0.20 1 395 . 71 ASP HA H 4.37 0.02 1 396 . 71 ASP C C 178.1 0.20 1 397 . 71 ASP CA C 54.3 0.20 1 398 . 71 ASP CB C 37.8 0.20 1 399 . 71 ASP N N 120.1 0.20 1 400 . 72 GLU H H 7.74 0.20 1 401 . 72 GLU HA H 3.90 0.02 1 402 . 72 GLU C C 177.6 0.20 1 403 . 72 GLU CA C 55.8 0.20 1 404 . 72 GLU CB C 28.4 0.20 1 405 . 72 GLU N N 118.3 0.20 1 406 . 73 PHE H H 8.39 0.20 1 407 . 73 PHE HA H 4.50 0.02 1 408 . 73 PHE C C 175.9 0.20 1 409 . 73 PHE CA C 55.8 0.20 1 410 . 73 PHE N N 116.4 0.20 1 411 . 74 ASN H H 8.59 0.20 1 412 . 74 ASN HA H 4.60 0.02 1 413 . 74 ASN C C 176.1 0.20 1 414 . 74 ASN CA C 52.6 0.20 1 415 . 74 ASN CB C 36.3 0.20 1 416 . 74 ASN N N 120.2 0.20 1 417 . 75 GLU H H 9.15 0.20 1 418 . 75 GLU HA H 4.31 0.02 1 419 . 75 GLU C C 177.6 0.20 1 420 . 75 GLU CA C 56.3 0.20 1 421 . 75 GLU CB C 26.7 0.20 1 422 . 75 GLU N N 123.2 0.20 1 423 . 76 GLY H H 8.64 0.20 1 424 . 76 GLY HA2 H 3.99 0.02 2 425 . 76 GLY HA3 H 4.03 0.02 2 426 . 76 GLY C C 175.1 0.20 1 427 . 76 GLY CA C 43.3 0.20 1 428 . 76 GLY N N 109.4 0.20 1 429 . 77 PHE H H 8.04 0.20 1 430 . 77 PHE C C 175.8 0.20 1 431 . 77 PHE CA C 57.8 0.20 1 432 . 77 PHE N N 119.7 0.20 1 433 . 78 GLU H H 8.87 0.20 1 434 . 78 GLU HA H 3.84 0.02 1 435 . 78 GLU C C 178.8 0.20 1 436 . 78 GLU CA C 57.4 0.20 1 437 . 78 GLU CB C 26.5 0.20 1 438 . 78 GLU N N 120.4 0.20 1 439 . 79 GLY H H 8.30 0.20 1 440 . 79 GLY HA2 H 3.75 0.02 2 441 . 79 GLY HA3 H 3.77 0.02 2 442 . 79 GLY C C 175.1 0.20 1 443 . 79 GLY CA C 43.7 0.20 1 444 . 79 GLY N N 105.4 0.20 1 445 . 80 VAL H H 7.32 0.20 1 446 . 80 VAL HA H 3.82 0.02 1 447 . 80 VAL CA C 62.4 0.20 1 448 . 80 VAL CB C 29.5 0.20 1 449 . 80 VAL N N 117.8 0.20 1 450 . 81 TYR HA H 3.78 0.02 1 451 . 81 TYR C C 177.2 0.20 1 452 . 81 TYR CA C 59.2 0.20 1 453 . 81 TYR CB C 35.1 0.20 1 454 . 82 ARG H H 7.61 0.20 1 455 . 82 ARG HA H 3.98 0.02 1 456 . 82 ARG C C 178.8 0.20 1 457 . 82 ARG CA C 56.2 0.20 1 458 . 82 ARG CB C 27.0 0.20 1 459 . 82 ARG N N 116.4 0.20 1 460 . 83 TYR H H 7.39 0.20 1 461 . 83 TYR HA H 4.26 0.02 1 462 . 83 TYR C C 177.1 0.20 1 463 . 83 TYR CA C 58.0 0.20 1 464 . 83 TYR CB C 35.3 0.20 1 465 . 83 TYR N N 117.5 0.20 1 466 . 84 LEU H H 7.61 0.20 1 467 . 84 LEU HA H 4.04 0.02 1 468 . 84 LEU C C 177.2 0.20 1 469 . 84 LEU CA C 54.2 0.20 1 470 . 84 LEU CB C 38.5 0.20 1 471 . 84 LEU N N 117.5 0.20 1 472 . 85 GLU H H 7.70 0.20 1 473 . 85 GLU HA H 3.85 0.02 1 474 . 85 GLU C C 177.2 0.20 1 475 . 85 GLU CA C 55.1 0.20 1 476 . 85 GLU CB C 26.5 0.20 1 477 . 85 GLU N N 115.8 0.20 1 478 . 86 MET H H 7.60 0.20 1 479 . 86 MET HA H 4.17 0.02 1 480 . 86 MET C C 176.6 0.20 1 481 . 86 MET CA C 54.5 0.20 1 482 . 86 MET CB C 30.7 0.20 1 483 . 86 MET N N 118.3 0.20 1 484 . 87 TYR H H 7.99 0.20 1 485 . 87 TYR HA H 4.63 0.02 1 486 . 87 TYR C C 176.2 0.20 1 487 . 87 TYR CA C 55.0 0.20 1 488 . 87 TYR CB C 35.7 0.20 1 489 . 87 TYR N N 118.2 0.20 1 490 . 88 THR H H 7.87 0.20 1 491 . 88 THR HA H 4.29 0.02 1 492 . 88 THR C C 174.2 0.20 1 493 . 88 THR CA C 59.5 0.20 1 494 . 88 THR CB C 67.2 0.20 1 495 . 88 THR N N 112.4 0.20 1 496 . 89 ASN H H 8.15 0.20 1 497 . 89 ASN HA H 4.71 0.02 1 498 . 89 ASN C C 174.1 0.20 1 499 . 89 ASN CA C 50.9 0.20 1 500 . 89 ASN CB C 36.6 0.20 1 501 . 89 ASN N N 120.8 0.20 1 502 . 90 LYS H H 7.92 0.20 1 503 . 90 LYS HA H 4.12 0.02 1 504 . 90 LYS CA C 55.3 0.20 1 505 . 90 LYS CB C 31.2 0.20 1 506 . 90 LYS N N 126.3 0.20 1 stop_ save_