data_18939 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of C-terminal AbrB ; _BMRB_accession_number 18939 _BMRB_flat_file_name bmr18939.str _Entry_type original _Submission_date 2013-01-04 _Accession_date 2013-01-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Olson Andrew L. . 2 Tucker Ashley T. . 3 Cavanagh John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 225 "13C chemical shifts" 168 "15N chemical shifts" 43 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-01-24 original author . stop_ _Original_release_date 2013-01-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of Full Length AbrB from Bacillus Subtilis' _Citation_status 'in preparation' _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 Olson Andrew . . stop_ _Journal_abbreviation Structure _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'C-terminal AbrB' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C-terminal AbrB, chain 1' $C-term_AbrB 'C-terminal AbrB, chain 2' $C-term_AbrB stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_C-term_AbrB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'C-terminal AbrB, chain 1' _Molecular_mass 4996.743 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; MNCMTCQVTGEVSDDNLKLA GGKLVLSKEGAEQIISEIQN QLQNLK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 CYS 4 MET 5 THR 6 CYS 7 GLN 8 VAL 9 THR 10 GLY 11 GLU 12 VAL 13 SER 14 ASP 15 ASP 16 ASN 17 LEU 18 LYS 19 LEU 20 ALA 21 GLY 22 GLY 23 LYS 24 LEU 25 VAL 26 LEU 27 SER 28 LYS 29 GLU 30 GLY 31 ALA 32 GLU 33 GLN 34 ILE 35 ILE 36 SER 37 GLU 38 ILE 39 GLN 40 ASN 41 GLN 42 LEU 43 GLN 44 ASN 45 LEU 46 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 2MJG "Solution Structure Of C-terminal Abrb" 100.00 46 100.00 100.00 2.07e-22 DBJ BAA05272 "transition state regulatory protein [Bacillus subtilis]" 93.48 96 100.00 100.00 8.57e-20 DBJ BAI83483 "transcriptional regulator [Bacillus subtilis subsp. natto BEST195]" 93.48 96 100.00 100.00 8.57e-20 DBJ BAM48968 "transcriptional regulator [Bacillus subtilis BEST7613]" 93.48 94 100.00 100.00 9.92e-20 DBJ BAM56238 "transcriptional regulator [Bacillus subtilis BEST7003]" 93.48 94 100.00 100.00 9.92e-20 DBJ GAK78652 "transcriptional regulator for transition state genes [Bacillus subtilis Miyagi-4]" 93.48 94 100.00 100.00 9.92e-20 EMBL CAA31307 "unnamed protein product [Bacillus subtilis subsp. subtilis str. 168]" 93.48 96 100.00 100.00 8.57e-20 EMBL CAA43955 "abrB [Bacillus subtilis]" 93.48 94 100.00 100.00 9.92e-20 EMBL CAB11813 "transcriptional regulator for transition state genes [Bacillus subtilis subsp. subtilis str. 168]" 93.48 96 100.00 100.00 8.57e-20 EMBL CBI41163 "transcriptional regulator for transition state genes [Bacillus amyloliquefaciens DSM 7]" 93.48 94 97.67 97.67 1.11e-18 EMBL CCF03572 "Transition state regulatory protein abrB [Bacillus methylotrophicus CAU B946]" 93.48 94 97.67 97.67 1.11e-18 GB AAA22195 "abrB protein [Bacillus subtilis]" 93.48 94 100.00 100.00 9.92e-20 GB ABS72486 "AbrB [Bacillus amyloliquefaciens subsp. plantarum str. FZB42]" 93.48 94 97.67 97.67 1.11e-18 GB ACB37468 "transcriptional regulator [Bacillus amyloliquefaciens]" 93.48 94 97.67 100.00 2.87e-19 GB ADM36096 "transition state transcriptional regulatory protein AbrB [Bacillus subtilis subsp. spizizenii str. W23]" 93.48 94 100.00 100.00 9.92e-20 GB ADV94967 "transition state transcriptional regulatory protein AbrB [Bacillus subtilis BSn5]" 93.48 94 100.00 100.00 9.92e-20 PRF 1715209A "transcription regulator AbrB" 93.48 94 100.00 100.00 9.92e-20 REF NP_387918 "transition state regulatory protein AbrB [Bacillus subtilis subsp. subtilis str. 168]" 93.48 96 100.00 100.00 8.57e-20 REF WP_003218316 "MULTISPECIES: transition state regulator Abh [Bacillales]" 93.48 94 100.00 100.00 9.92e-20 REF WP_003226760 "transition state regulatory protein AbrB [Bacillus subtilis]" 93.48 96 100.00 100.00 8.57e-20 REF WP_004264711 "MULTISPECIES: transition state regulator Abh [Bacillus]" 93.48 94 97.67 97.67 1.11e-18 REF WP_014469596 "MULTISPECIES: transition state regulator Abh [Bacillus subtilis group]" 93.48 94 97.67 97.67 1.03e-18 SP P08874 "RecName: Full=Transition state regulatory protein AbrB" 93.48 96 100.00 100.00 8.57e-20 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $C-term_AbrB 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $C-term_AbrB 'recombinant technology' . Escherichia coli . pET-28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_water _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'potassium phosphate' 10 mM 'natural abundance' DTT 1 mM 'natural abundance' 'potassium chloride' 15 mM 'natural abundance' EDTA 1 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' $C-term_AbrB 1 mM 'natural abundance' stop_ save_ save_d20 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 1 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'potassium chloride' 15 mM 'natural abundance' EDTA 1 mM 'natural abundance' D2O 100 % 'natural abundance' $C-term_AbrB 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $water save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $water save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $water save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $water save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $water save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $water save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $water save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $d20 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $water save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $water save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $d20 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $d20 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.015 . M pH 7.0 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCACB' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $water $d20 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'C-terminal AbrB, chain 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 3 3 CYS HA H 4.592 0.002 1 2 3 3 CYS HB2 H 3.060 0.001 2 3 3 3 CYS HB3 H 3.060 0.001 2 4 3 3 CYS C C 176.529 0.005 1 5 3 3 CYS CA C 56.298 0.005 1 6 3 3 CYS CB C 30.126 0.052 1 7 4 4 MET H H 8.313 0.005 1 8 4 4 MET HA H 4.649 0.009 1 9 4 4 MET HB2 H 1.893 0.001 2 10 4 4 MET HB3 H 2.172 0.003 2 11 4 4 MET HG2 H 2.528 0.005 2 12 4 4 MET HG3 H 2.528 0.005 2 13 4 4 MET C C 176.724 0.005 1 14 4 4 MET CA C 53.718 0.005 1 15 4 4 MET CB C 30.967 0.005 1 16 4 4 MET CG C 31.248 0.005 1 17 4 4 MET N N 119.801 0.005 1 18 5 5 THR H H 7.953 0.013 1 19 5 5 THR HA H 4.502 0.006 1 20 5 5 THR HB H 3.790 0.004 1 21 5 5 THR HG2 H 1.038 0.001 1 22 5 5 THR C C 179.123 0.005 1 23 5 5 THR CA C 60.577 0.017 1 24 5 5 THR CB C 69.297 0.061 1 25 5 5 THR CG2 C 20.559 0.005 1 26 5 5 THR N N 119.094 0.064 1 27 6 6 CYS H H 8.451 0.004 1 28 6 6 CYS HA H 4.001 0.009 1 29 6 6 CYS HB2 H 2.873 0.005 2 30 6 6 CYS HB3 H 3.046 0.001 2 31 6 6 CYS C C 173.932 0.005 1 32 6 6 CYS CA C 60.086 0.037 1 33 6 6 CYS CB C 28.867 0.015 1 34 6 6 CYS N N 129.332 0.026 1 35 7 7 GLN H H 8.860 0.002 1 36 7 7 GLN HA H 4.007 0.003 1 37 7 7 GLN HB2 H 1.776 0.016 2 38 7 7 GLN HB3 H 1.776 0.016 2 39 7 7 GLN HG2 H 2.617 0.005 2 40 7 7 GLN HG3 H 2.617 0.005 2 41 7 7 GLN C C 176.642 0.005 1 42 7 7 GLN CA C 58.281 0.005 1 43 7 7 GLN CB C 28.777 0.546 1 44 7 7 GLN CG C 34.122 0.005 1 45 7 7 GLN N N 132.081 0.059 1 46 8 8 VAL H H 9.390 0.005 1 47 8 8 VAL HA H 4.100 0.022 1 48 8 8 VAL HB H 1.864 0.005 1 49 8 8 VAL HG1 H 0.767 0.005 2 50 8 8 VAL HG2 H 0.897 0.005 2 51 8 8 VAL C C 175.067 0.005 1 52 8 8 VAL CA C 63.568 0.005 1 53 8 8 VAL CB C 33.092 0.005 1 54 8 8 VAL CG1 C 21.722 0.005 1 55 8 8 VAL CG2 C 20.261 0.005 1 56 8 8 VAL N N 117.533 0.067 1 57 9 9 THR H H 10.497 0.004 1 58 9 9 THR HA H 4.510 0.005 1 59 9 9 THR HB H 4.446 0.006 1 60 9 9 THR HG2 H 1.245 0.005 1 61 9 9 THR C C 175.205 0.005 1 62 9 9 THR CA C 61.602 0.005 1 63 9 9 THR CB C 72.047 0.040 1 64 9 9 THR N N 116.827 0.048 1 65 10 10 GLY H H 7.867 0.007 1 66 10 10 GLY HA2 H 3.678 0.004 2 67 10 10 GLY HA3 H 4.167 0.004 2 68 10 10 GLY C C 178.935 0.005 1 69 10 10 GLY CA C 44.813 0.005 1 70 10 10 GLY N N 110.246 0.083 1 71 11 11 GLU H H 7.637 0.005 1 72 11 11 GLU HA H 4.164 0.029 1 73 11 11 GLU HB2 H 1.954 0.005 2 74 11 11 GLU HB3 H 1.954 0.005 2 75 11 11 GLU HG2 H 2.235 0.001 2 76 11 11 GLU HG3 H 2.235 0.001 2 77 11 11 GLU C C 175.565 0.005 1 78 11 11 GLU CA C 56.511 0.005 1 79 11 11 GLU CB C 29.980 0.005 1 80 11 11 GLU CG C 35.125 0.005 1 81 11 11 GLU N N 120.444 0.042 1 82 12 12 VAL H H 8.970 0.007 1 83 12 12 VAL HA H 4.329 0.016 1 84 12 12 VAL HB H 1.948 0.005 1 85 12 12 VAL HG1 H 0.724 0.005 2 86 12 12 VAL HG2 H 0.943 0.005 2 87 12 12 VAL C C 176.375 0.005 1 88 12 12 VAL CA C 61.331 0.005 1 89 12 12 VAL CB C 31.598 0.005 1 90 12 12 VAL CG1 C 20.661 0.005 1 91 12 12 VAL CG2 C 20.486 0.005 1 92 12 12 VAL N N 129.456 0.069 1 93 13 13 SER H H 7.566 0.007 1 94 13 13 SER HA H 4.398 0.247 1 95 13 13 SER HB2 H 3.296 0.002 2 96 13 13 SER HB3 H 3.958 0.005 2 97 13 13 SER C C 177.582 0.005 1 98 13 13 SER CA C 56.666 0.005 1 99 13 13 SER CB C 63.589 0.002 1 100 13 13 SER N N 119.436 0.044 1 101 14 14 ASP H H 9.173 0.016 1 102 14 14 ASP HA H 4.594 0.005 1 103 14 14 ASP HB2 H 2.595 0.004 2 104 14 14 ASP HB3 H 2.678 0.005 2 105 14 14 ASP C C 176.264 0.005 1 106 14 14 ASP CA C 55.565 0.005 1 107 14 14 ASP CB C 39.739 0.005 1 108 14 14 ASP N N 127.829 0.031 1 109 15 15 ASP H H 8.354 0.005 1 110 15 15 ASP HA H 4.693 0.001 1 111 15 15 ASP HB2 H 2.480 0.007 2 112 15 15 ASP HB3 H 2.757 0.004 2 113 15 15 ASP C C 175.633 0.005 1 114 15 15 ASP CA C 52.905 0.005 1 115 15 15 ASP CB C 40.333 0.005 1 116 15 15 ASP N N 116.986 0.122 1 117 16 16 ASN H H 7.091 0.005 1 118 16 16 ASN HA H 4.483 0.007 1 119 16 16 ASN HB2 H 2.309 0.005 2 120 16 16 ASN HB3 H 2.580 0.005 2 121 16 16 ASN C C 178.630 0.005 1 122 16 16 ASN CA C 52.769 0.005 1 123 16 16 ASN CB C 37.441 0.091 1 124 16 16 ASN N N 117.769 0.035 1 125 17 17 LEU H H 9.062 0.005 1 126 17 17 LEU HA H 4.236 0.005 1 127 17 17 LEU HB2 H 1.219 0.005 2 128 17 17 LEU HB3 H 1.219 0.005 2 129 17 17 LEU HG H 1.774 0.005 1 130 17 17 LEU HD1 H 0.800 0.005 2 131 17 17 LEU HD2 H 0.808 0.005 2 132 17 17 LEU C C 176.545 0.005 1 133 17 17 LEU CA C 54.727 0.005 1 134 17 17 LEU CB C 41.280 0.005 1 135 17 17 LEU CG C 27.424 0.005 1 136 17 17 LEU CD1 C 23.277 0.005 1 137 17 17 LEU CD2 C 24.587 0.005 1 138 17 17 LEU N N 120.460 0.042 1 139 18 18 LYS H H 8.597 0.007 1 140 18 18 LYS HA H 4.564 0.009 1 141 18 18 LYS HB2 H 1.589 0.005 2 142 18 18 LYS HB3 H 1.730 0.005 2 143 18 18 LYS HG2 H 1.369 0.005 2 144 18 18 LYS HG3 H 1.369 0.005 2 145 18 18 LYS HD2 H 1.630 0.005 2 146 18 18 LYS HD3 H 1.630 0.005 2 147 18 18 LYS HE2 H 2.970 0.005 2 148 18 18 LYS HE3 H 2.970 0.005 2 149 18 18 LYS C C 176.578 0.005 1 150 18 18 LYS CA C 55.177 0.005 1 151 18 18 LYS CB C 31.870 0.016 1 152 18 18 LYS CG C 24.220 0.005 1 153 18 18 LYS CD C 28.741 0.005 1 154 18 18 LYS CE C 41.320 0.005 1 155 18 18 LYS N N 122.486 0.012 1 156 19 19 LEU H H 9.012 0.003 1 157 19 19 LEU HA H 4.783 0.012 1 158 19 19 LEU HB2 H 1.396 0.005 2 159 19 19 LEU HB3 H 1.694 0.005 2 160 19 19 LEU HG H 1.459 0.005 1 161 19 19 LEU HD1 H 0.797 0.005 2 162 19 19 LEU HD2 H 0.793 0.005 2 163 19 19 LEU C C 174.796 0.005 1 164 19 19 LEU CA C 52.297 0.005 1 165 19 19 LEU CB C 43.593 0.052 1 166 19 19 LEU CG C 26.583 0.005 1 167 19 19 LEU CD1 C 23.310 0.005 1 168 19 19 LEU CD2 C 23.042 0.005 1 169 19 19 LEU N N 126.069 0.031 1 170 20 20 ALA H H 11.163 0.005 1 171 20 20 ALA HA H 4.082 0.002 1 172 20 20 ALA HB H 1.296 0.003 1 173 20 20 ALA C C 172.764 0.005 1 174 20 20 ALA CA C 51.111 0.005 1 175 20 20 ALA CB C 17.093 0.005 1 176 20 20 ALA N N 127.922 0.005 1 177 21 21 GLY H H 9.187 0.001 1 178 21 21 GLY HA2 H 3.731 0.005 2 179 21 21 GLY HA3 H 3.835 0.001 2 180 21 21 GLY C C 176.718 0.005 1 181 21 21 GLY CA C 44.224 1.056 1 182 21 21 GLY N N 106.602 0.014 1 183 22 22 GLY H H 7.794 0.005 1 184 22 22 GLY HA2 H 3.159 0.005 2 185 22 22 GLY HA3 H 4.497 0.005 2 186 22 22 GLY C C 178.036 0.005 1 187 22 22 GLY CA C 43.794 0.064 1 188 22 22 GLY N N 105.316 0.111 1 189 23 23 LYS H H 7.463 0.007 1 190 23 23 LYS HA H 4.191 0.017 1 191 23 23 LYS HB2 H 1.807 0.005 2 192 23 23 LYS HB3 H 1.807 0.005 2 193 23 23 LYS HG2 H 1.563 0.005 2 194 23 23 LYS HG3 H 1.563 0.005 2 195 23 23 LYS HE2 H 3.100 0.001 2 196 23 23 LYS HE3 H 3.100 0.001 2 197 23 23 LYS C C 176.775 0.005 1 198 23 23 LYS CA C 57.439 0.005 1 199 23 23 LYS CB C 32.834 0.005 1 200 23 23 LYS CG C 25.263 0.005 1 201 23 23 LYS CE C 41.280 0.005 1 202 23 23 LYS N N 118.817 0.033 1 203 24 24 LEU H H 7.638 0.005 1 204 24 24 LEU HA H 4.697 0.011 1 205 24 24 LEU HB2 H 0.997 0.005 2 206 24 24 LEU HB3 H 1.422 0.005 2 207 24 24 LEU HG H 1.386 0.005 1 208 24 24 LEU HD2 H 0.850 0.005 2 209 24 24 LEU C C 179.906 0.005 1 210 24 24 LEU CA C 53.358 0.005 1 211 24 24 LEU CB C 44.767 0.051 1 212 24 24 LEU CD2 C 23.498 0.005 1 213 24 24 LEU N N 118.858 0.022 1 214 25 25 VAL H H 8.674 0.007 1 215 25 25 VAL HA H 5.085 0.005 1 216 25 25 VAL HB H 2.048 0.005 1 217 25 25 VAL HG1 H 0.608 0.005 2 218 25 25 VAL HG2 H 0.902 0.006 2 219 25 25 VAL C C 177.054 0.005 1 220 25 25 VAL CA C 59.964 0.005 1 221 25 25 VAL CB C 32.547 0.005 1 222 25 25 VAL CG1 C 21.420 0.005 1 223 25 25 VAL CG2 C 20.319 0.005 1 224 25 25 VAL N N 128.503 0.048 1 225 26 26 LEU H H 8.342 0.005 1 226 26 26 LEU HA H 5.866 0.002 1 227 26 26 LEU HB2 H 1.354 0.005 2 228 26 26 LEU HB3 H 1.591 0.005 2 229 26 26 LEU HG H 1.029 0.005 1 230 26 26 LEU HD1 H 0.653 0.005 2 231 26 26 LEU HD2 H 0.651 0.005 2 232 26 26 LEU C C 176.169 0.005 1 233 26 26 LEU CA C 51.781 0.005 1 234 26 26 LEU CB C 48.006 0.005 1 235 26 26 LEU CG C 25.601 0.005 1 236 26 26 LEU CD1 C 26.282 0.005 1 237 26 26 LEU CD2 C 26.121 0.005 1 238 26 26 LEU N N 124.216 0.031 1 239 27 27 SER H H 10.755 0.002 1 240 27 27 SER HA H 4.633 0.003 1 241 27 27 SER HB2 H 3.962 0.003 2 242 27 27 SER HB3 H 4.434 0.003 2 243 27 27 SER C C 177.424 0.005 1 244 27 27 SER CA C 56.792 0.005 1 245 27 27 SER CB C 65.922 0.005 1 246 27 27 SER N N 118.745 0.044 1 247 28 28 LYS H H 9.036 0.002 1 248 28 28 LYS HA H 3.828 0.019 1 249 28 28 LYS HB2 H 1.821 0.005 2 250 28 28 LYS HB3 H 1.858 0.005 2 251 28 28 LYS HE2 H 2.819 0.005 2 252 28 28 LYS HE3 H 2.819 0.005 2 253 28 28 LYS C C 173.558 0.005 1 254 28 28 LYS CA C 60.491 0.005 1 255 28 28 LYS CB C 31.153 0.065 1 256 28 28 LYS CE C 41.593 0.005 1 257 28 28 LYS N N 121.845 0.010 1 258 29 29 GLU H H 8.806 0.009 1 259 29 29 GLU HA H 4.177 0.040 1 260 29 29 GLU HB2 H 2.013 0.005 2 261 29 29 GLU HB3 H 2.251 0.005 2 262 29 29 GLU HG2 H 2.298 0.005 2 263 29 29 GLU HG3 H 2.298 0.005 2 264 29 29 GLU C C 172.212 0.005 1 265 29 29 GLU CA C 59.456 0.005 1 266 29 29 GLU CB C 28.289 0.067 1 267 29 29 GLU CG C 35.925 0.005 1 268 29 29 GLU N N 117.749 0.029 1 269 30 30 GLY H H 8.510 0.002 1 270 30 30 GLY HA2 H 3.482 0.005 2 271 30 30 GLY HA3 H 3.546 0.001 2 272 30 30 GLY C C 177.597 0.005 1 273 30 30 GLY CA C 46.028 0.005 1 274 30 30 GLY N N 109.376 0.072 1 275 31 31 ALA H H 9.204 0.005 1 276 31 31 ALA HA H 3.943 0.008 1 277 31 31 ALA HB H 1.429 0.005 1 278 31 31 ALA C C 173.447 0.005 1 279 31 31 ALA CA C 54.600 0.005 1 280 31 31 ALA CB C 17.212 0.005 1 281 31 31 ALA N N 123.501 0.021 1 282 32 32 GLU H H 8.096 0.006 1 283 32 32 GLU HA H 3.883 0.005 1 284 32 32 GLU HB2 H 2.135 0.001 2 285 32 32 GLU HB3 H 2.135 0.001 2 286 32 32 GLU HG2 H 3.192 0.692 2 287 32 32 GLU HG3 H 3.192 0.692 2 288 32 32 GLU C C 172.394 0.005 1 289 32 32 GLU CA C 59.211 0.005 1 290 32 32 GLU CB C 28.699 0.005 1 291 32 32 GLU CG C 36.243 0.005 1 292 32 32 GLU N N 117.096 0.044 1 293 33 33 GLN H H 7.902 0.004 1 294 33 33 GLN HA H 4.096 0.001 1 295 33 33 GLN HB2 H 2.236 0.005 2 296 33 33 GLN HB3 H 2.236 0.005 2 297 33 33 GLN HG2 H 2.341 0.004 2 298 33 33 GLN HG3 H 2.341 0.004 2 299 33 33 GLN C C 172.999 0.005 1 300 33 33 GLN CA C 58.953 0.005 1 301 33 33 GLN CB C 27.408 0.005 1 302 33 33 GLN CG C 32.580 0.005 1 303 33 33 GLN N N 118.831 0.027 1 304 34 34 ILE H H 8.349 0.004 1 305 34 34 ILE HA H 4.049 0.004 1 306 34 34 ILE HB H 2.131 0.005 1 307 34 34 ILE HG12 H 0.842 0.005 2 308 34 34 ILE HG13 H 0.842 0.005 2 309 34 34 ILE HG2 H 0.770 0.005 1 310 34 34 ILE HD1 H 0.692 0.005 1 311 34 34 ILE C C 174.323 0.005 1 312 34 34 ILE CA C 61.505 0.005 1 313 34 34 ILE CB C 35.279 0.005 1 314 34 34 ILE CG1 C 17.787 0.005 1 315 34 34 ILE CG2 C 17.965 0.005 1 316 34 34 ILE CD1 C 11.274 0.005 1 317 34 34 ILE N N 118.760 0.037 1 318 35 35 ILE H H 8.501 0.001 1 319 35 35 ILE HA H 3.589 0.006 1 320 35 35 ILE HB H 1.882 0.005 1 321 35 35 ILE HG12 H 1.074 0.005 2 322 35 35 ILE HG13 H 1.074 0.005 2 323 35 35 ILE HG2 H 0.895 0.005 1 324 35 35 ILE HD1 H 0.849 0.005 1 325 35 35 ILE C C 174.498 0.005 1 326 35 35 ILE CA C 65.762 0.005 1 327 35 35 ILE CB C 36.520 0.005 1 328 35 35 ILE CG1 C 28.708 0.005 1 329 35 35 ILE CG2 C 16.669 0.005 1 330 35 35 ILE CD1 C 12.998 0.005 1 331 35 35 ILE N N 120.590 0.032 1 332 36 36 SER H H 7.378 0.006 1 333 36 36 SER HA H 4.219 0.005 1 334 36 36 SER HB2 H 3.987 0.001 2 335 36 36 SER HB3 H 3.987 0.001 2 336 36 36 SER C C 175.232 0.005 1 337 36 36 SER CA C 60.768 0.005 1 338 36 36 SER CB C 62.253 0.005 1 339 36 36 SER N N 113.602 0.072 1 340 37 37 GLU H H 8.156 0.005 1 341 37 37 GLU HA H 4.107 0.007 1 342 37 37 GLU HB2 H 2.226 0.005 2 343 37 37 GLU HB3 H 2.226 0.005 2 344 37 37 GLU HG2 H 2.629 0.005 2 345 37 37 GLU HG3 H 2.629 0.005 2 346 37 37 GLU C C 172.462 0.005 1 347 37 37 GLU CA C 59.621 0.005 1 348 37 37 GLU CB C 29.774 0.005 1 349 37 37 GLU CG C 36.460 0.005 1 350 37 37 GLU N N 121.675 0.004 1 351 38 38 ILE H H 8.839 0.005 1 352 38 38 ILE HA H 3.386 0.006 1 353 38 38 ILE HB H 1.859 0.005 1 354 38 38 ILE HG12 H 2.008 0.005 2 355 38 38 ILE HG13 H 2.008 0.005 2 356 38 38 ILE HG2 H 0.799 0.005 1 357 38 38 ILE HD1 H 0.676 0.005 1 358 38 38 ILE C C 174.387 0.005 1 359 38 38 ILE CA C 65.954 0.005 1 360 38 38 ILE CB C 37.421 0.005 1 361 38 38 ILE CG1 C 29.794 0.005 1 362 38 38 ILE CG2 C 18.066 0.005 1 363 38 38 ILE CD1 C 13.715 0.005 1 364 38 38 ILE N N 119.191 0.012 1 365 39 39 GLN H H 8.280 0.006 1 366 39 39 GLN HA H 3.968 0.006 1 367 39 39 GLN HB2 H 2.022 0.005 2 368 39 39 GLN HB3 H 2.230 0.005 2 369 39 39 GLN HG2 H 2.597 0.005 2 370 39 39 GLN HG3 H 2.597 0.005 2 371 39 39 GLN C C 173.402 0.005 1 372 39 39 GLN CA C 58.640 0.005 1 373 39 39 GLN CB C 27.185 0.005 1 374 39 39 GLN CG C 33.488 0.005 1 375 39 39 GLN N N 116.519 0.082 1 376 40 40 ASN H H 7.984 0.004 1 377 40 40 ASN HA H 4.481 0.004 1 378 40 40 ASN HB2 H 2.967 0.005 2 379 40 40 ASN HB3 H 2.999 0.005 2 380 40 40 ASN C C 174.671 0.005 1 381 40 40 ASN CA C 55.454 0.005 1 382 40 40 ASN CB C 38.151 0.005 1 383 40 40 ASN N N 116.176 0.051 1 384 41 41 GLN H H 8.196 0.002 1 385 41 41 GLN HA H 4.200 0.003 1 386 41 41 GLN HG2 H 2.440 0.005 2 387 41 41 GLN HG3 H 2.603 0.005 2 388 41 41 GLN C C 173.354 0.005 1 389 41 41 GLN CG C 33.702 0.152 1 390 41 41 GLN N N 118.030 0.018 1 391 42 42 LEU H H 8.538 0.005 1 392 42 42 LEU HA H 4.249 0.014 1 393 42 42 LEU HB2 H 1.602 0.005 2 394 42 42 LEU HB3 H 1.851 0.005 2 395 42 42 LEU HG H 1.851 0.005 1 396 42 42 LEU HD1 H 0.866 0.005 2 397 42 42 LEU HD2 H 0.908 0.005 2 398 42 42 LEU C C 173.258 0.005 1 399 42 42 LEU CA C 55.718 0.005 1 400 42 42 LEU CB C 41.275 0.005 1 401 42 42 LEU CG C 25.965 0.005 1 402 42 42 LEU CD1 C 22.033 0.005 1 403 42 42 LEU CD2 C 24.957 0.005 1 404 42 42 LEU N N 118.337 0.047 1 405 43 43 GLN H H 7.791 0.003 1 406 43 43 GLN HA H 4.257 0.010 1 407 43 43 GLN C C 175.786 0.005 1 408 43 43 GLN CA C 56.695 0.005 1 409 43 43 GLN N N 117.142 0.029 1 410 44 44 ASN H H 7.851 0.005 1 411 44 44 ASN HA H 4.733 0.006 1 412 44 44 ASN HB2 H 2.751 0.005 2 413 44 44 ASN HB3 H 2.894 0.005 2 414 44 44 ASN C C 177.180 0.005 1 415 44 44 ASN CA C 52.800 0.005 1 416 44 44 ASN CB C 38.296 0.017 1 417 44 44 ASN N N 116.521 0.005 1 418 45 45 LEU H H 7.752 0.016 1 419 45 45 LEU HA H 4.380 0.005 1 420 45 45 LEU HB2 H 1.685 0.014 2 421 45 45 LEU HB3 H 1.685 0.014 2 422 45 45 LEU HG H 3.056 1.330 1 423 45 45 LEU HD2 H 0.901 0.005 2 424 45 45 LEU C C 175.838 0.005 1 425 45 45 LEU CA C 54.554 0.005 1 426 45 45 LEU CB C 41.577 0.005 1 427 45 45 LEU CG C 26.137 0.005 1 428 45 45 LEU CD2 C 24.560 0.005 1 429 45 45 LEU N N 121.384 0.035 1 430 46 46 LYS H H 7.756 0.017 1 431 46 46 LYS HA H 4.125 0.005 1 432 46 46 LYS HB2 H 1.717 0.005 2 433 46 46 LYS HB3 H 1.717 0.005 2 434 46 46 LYS HE2 H 2.981 0.005 2 435 46 46 LYS HE3 H 2.981 0.005 2 436 46 46 LYS N N 126.584 0.008 1 stop_ save_