data_18753 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the biofilm matrix promoter AbbA from B. subtilis ; _BMRB_accession_number 18753 _BMRB_flat_file_name bmr18753.str _Entry_type original _Submission_date 2012-10-02 _Accession_date 2012-10-02 _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 Bobay Benjamin G. . 2 Tucker Ashley T. . 3 Losick Richard . . 4 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" 361 "13C chemical shifts" 274 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-09-10 original author . stop_ _Original_release_date 2013-09-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of the biofilm matrix promoter AbbA from B. 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 Tucker Ashley T. . 2 Bobay Benjamin G. . 3 Banse Allison V. . 4 Olson Andrew L. . 5 Thompson Richele J. . 6 Varney Kristen M. . 7 Losick Richard . . 8 Cavanagh John . . stop_ _Journal_abbreviation 'Not known' _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 'biofilm matrix promoter AbbA from B. subtilis' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'biofilm matrix promoter AbbA from B. subtilis, 1' $entity 'biofilm matrix promoter AbbA from B. subtilis, 2' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 7989.087 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; GSHMRMSLIGERFTEEEQKL LLNILINHEYAIELLSSEIN DIETGTKNVDGTTYKKLVTL YDRFRFEN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 HIS 4 MET 5 ARG 6 MET 7 SER 8 LEU 9 ILE 10 GLY 11 GLU 12 ARG 13 PHE 14 THR 15 GLU 16 GLU 17 GLU 18 GLN 19 LYS 20 LEU 21 LEU 22 LEU 23 ASN 24 ILE 25 LEU 26 ILE 27 ASN 28 HIS 29 GLU 30 TYR 31 ALA 32 ILE 33 GLU 34 LEU 35 LEU 36 SER 37 SER 38 GLU 39 ILE 40 ASN 41 ASP 42 ILE 43 GLU 44 THR 45 GLY 46 THR 47 LYS 48 ASN 49 VAL 50 ASP 51 GLY 52 THR 53 THR 54 TYR 55 LYS 56 LYS 57 LEU 58 VAL 59 THR 60 LEU 61 TYR 62 ASP 63 ARG 64 PHE 65 ARG 66 PHE 67 GLU 68 ASN 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 2LZF "Structure Of The Biofilm Matrix Promoter Abba From B. Subtilis" 100.00 68 100.00 100.00 1.11e-39 DBJ BAI85022 "hypothetical protein BSNT_07905 [Bacillus subtilis subsp. natto BEST195]" 92.65 63 100.00 100.00 3.28e-35 DBJ BAM52057 "hypothetical protein BEST7613_3126 [Synechocystis sp. PCC 6803]" 92.65 63 100.00 100.00 3.28e-35 DBJ BAM57634 "hypothetical protein BEST7003_1433 [Bacillus subtilis BEST7003]" 92.65 63 100.00 100.00 3.28e-35 DBJ GAK78528 "hypothetical protein BSMD_004250 [Bacillus subtilis Miyagi-4]" 92.65 63 100.00 100.00 3.28e-35 EMBL CAB13285 "regulator of AbrB repressor [Bacillus subtilis subsp. subtilis str. 168]" 95.59 65 100.00 100.00 5.81e-37 EMBL CCU57976 "hypothetical protein BSUBE1_1345 [Bacillus subtilis E1]" 92.65 63 100.00 100.00 3.28e-35 EMBL CEI56592 "hypothetical protein BS49_15890 [Bacillus subtilis]" 92.65 63 100.00 100.00 3.28e-35 EMBL CEJ76998 "hypothetical protein BS34A_15710 [Bacillus sp.]" 92.65 63 100.00 100.00 3.28e-35 EMBL CJS26336 "Uncharacterised protein [Streptococcus pneumoniae]" 92.65 63 100.00 100.00 3.28e-35 GB ADM37499 "conserved hypothetical protein [Bacillus subtilis subsp. spizizenii str. W23]" 92.65 63 100.00 100.00 3.28e-35 GB ADP31919 "hypothetical protein BATR1942_04825 [Bacillus atrophaeus 1942]" 92.65 63 98.41 100.00 4.70e-35 GB ADV96430 "hypothetical protein BSn5_19130 [Bacillus subtilis BSn5]" 92.65 63 100.00 100.00 3.28e-35 GB AEP86387 "conserved domain protein [Bacillus subtilis subsp. spizizenii TU-B-10]" 92.65 63 100.00 100.00 3.28e-35 GB AEP90557 "conserved domain protein [Bacillus subtilis subsp. subtilis str. RO-NN-1]" 92.65 63 100.00 100.00 3.28e-35 REF NP_389295 "hypothetical protein BSU14120 [Bacillus subtilis subsp. subtilis str. 168]" 95.59 65 100.00 100.00 5.81e-37 REF WP_003218673 "MULTISPECIES: hypothetical protein [Bacillales]" 92.65 63 100.00 100.00 3.28e-35 REF WP_003327264 "MULTISPECIES: hypothetical protein [Bacillus subtilis group]" 92.65 63 98.41 100.00 4.70e-35 REF WP_010886502 "hypothetical protein [Bacillus subtilis]" 95.59 65 100.00 100.00 5.81e-37 REF WP_046160339 "hypothetical protein [Bacillus sp. CMAA 1185]" 92.65 63 98.41 98.41 5.24e-34 SP O31697 "RecName: Full=Uncharacterized protein YkzF" 95.59 65 100.00 100.00 5.81e-37 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity 'Bacillus subtilis' 1423 Bacteria . Bacillus subtilis 168 ykzF 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 $entity 'recombinant technology' . Escherichia coli Bl21(de3) pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20mM Tris (pH 6.5), 200mM NaCl, 1mM EDTA, 1mM DTT, 0.02% NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.5 1.0 '[U-100% 13C; U-100% 15N]' DTT 1 mM . . 'natural abundance' TRIS 20 mM . . 'natural abundance' 'sodium chloride' 200 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20mM Tris (pH 6.5), 200mM NaCl, 1mM EDTA, 1mM DTT, 0.02% NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.5 1.0 '[U-100% 13C; U-100% 15N]' DTT 1 mM . . 'natural abundance' TRIS 20 mM . . 'natural abundance' 'sodium chloride' 200 mM . . 'natural abundance' EDTA 1 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 'Version 7.5 Rev 2012.204.11.07' loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 'Version 7.5 Rev 2012.204.11.07' 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 8a loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 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 11 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 Bruker _Model Avance _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_13C-12C_isotope_filtered_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-12C isotope filtered NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_RDC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC RDC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_RDC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC RDC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20mM Tris (pH 6.5), 200mM NaCl, 1mM EDTA, 1mM DTT, 0.02% NaN3' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 6.5 . 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' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D HN(CA)CO' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'biofilm matrix promoter AbbA from B. subtilis, 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 HIS HA H 4.6070 0.01 1 2 3 3 HIS HB2 H 3.2440 0.01 2 3 3 3 HIS HB3 H 3.3250 0.01 2 4 3 3 HIS C C 175.1190 0.1 1 5 3 3 HIS CA C 56.5190 0.1 1 6 3 3 HIS CB C 30.4380 0.1 1 7 4 4 MET H H 8.4320 0.01 1 8 4 4 MET HA H 4.4760 0.01 1 9 4 4 MET HB3 H 2.0460 0.01 2 10 4 4 MET HG2 H 2.5520 0.01 2 11 4 4 MET HG3 H 2.4850 0.01 2 12 4 4 MET C C 175.9830 0.1 1 13 4 4 MET CA C 56.0720 0.1 1 14 4 4 MET CB C 32.9370 0.1 1 15 4 4 MET CG C 31.0980 0.1 1 16 4 4 MET N N 121.8900 0.2 1 17 5 5 ARG H H 8.4800 0.01 1 18 5 5 ARG HA H 4.3660 0.01 1 19 5 5 ARG HB2 H 1.8870 0.01 2 20 5 5 ARG HB3 H 1.8150 0.01 2 21 5 5 ARG HG2 H 1.6270 0.01 2 22 5 5 ARG HG3 H 1.6830 0.01 2 23 5 5 ARG HD3 H 3.2270 0.01 2 24 5 5 ARG C C 176.3860 0.1 1 25 5 5 ARG CA C 56.6850 0.1 1 26 5 5 ARG CB C 30.8540 0.1 1 27 5 5 ARG CG C 27.6900 0.1 1 28 5 5 ARG CD C 43.6710 0.1 1 29 5 5 ARG N N 122.6790 0.2 1 30 6 6 MET H H 8.5290 0.01 1 31 6 6 MET HA H 4.5100 0.01 1 32 6 6 MET HB3 H 2.0890 0.01 2 33 6 6 MET HG2 H 2.6610 0.01 2 34 6 6 MET HG3 H 2.5440 0.01 2 35 6 6 MET C C 176.3390 0.1 1 36 6 6 MET CA C 56.0950 0.1 1 37 6 6 MET CB C 32.8540 0.1 1 38 6 6 MET CG C 30.6480 0.1 1 39 6 6 MET N N 121.7080 0.2 1 40 7 7 SER H H 8.3510 0.01 1 41 7 7 SER HA H 4.6000 0.01 1 42 7 7 SER HB3 H 4.0020 0.01 2 43 7 7 SER C C 174.6290 0.1 1 44 7 7 SER CA C 58.5950 0.1 1 45 7 7 SER CB C 64.1010 0.1 1 46 7 7 SER N N 116.4740 0.2 1 47 8 8 LEU H H 8.4160 0.01 1 48 8 8 LEU HA H 4.4410 0.01 1 49 8 8 LEU HB2 H 1.6500 0.01 2 50 8 8 LEU HB3 H 1.7140 0.01 2 51 8 8 LEU HG H 1.8750 0.01 1 52 8 8 LEU HD1 H 0.8610 0.01 2 53 8 8 LEU HD2 H 0.7940 0.01 2 54 8 8 LEU C C 178.0720 0.1 1 55 8 8 LEU CA C 55.5040 0.1 1 56 8 8 LEU CB C 42.1560 0.1 1 57 8 8 LEU CG C 27.2090 0.1 1 58 8 8 LEU CD1 C 25.5270 0.1 2 59 8 8 LEU CD2 C 23.9000 0.1 2 60 8 8 LEU N N 123.7900 0.2 1 61 9 9 ILE H H 8.1280 0.01 1 62 9 9 ILE HA H 4.0420 0.01 1 63 9 9 ILE HB H 1.9330 0.01 1 64 9 9 ILE HG12 H 0.9260 0.01 2 65 9 9 ILE HG13 H 1.0000 0.01 2 66 9 9 ILE HG2 H 0.7860 0.01 1 67 9 9 ILE HD1 H 0.8690 0.01 1 68 9 9 ILE C C 177.0510 0.1 1 69 9 9 ILE CA C 63.2550 0.1 1 70 9 9 ILE CB C 38.1020 0.1 1 71 9 9 ILE CG1 C 28.4260 0.1 1 72 9 9 ILE CG2 C 17.8950 0.1 1 73 9 9 ILE CD1 C 13.7280 0.1 1 74 9 9 ILE N N 120.3900 0.2 1 75 10 10 GLY H H 8.4800 0.01 1 76 10 10 GLY HA3 H 3.9500 0.01 2 77 10 10 GLY C C 174.7480 0.1 1 78 10 10 GLY CA C 46.0800 0.1 1 79 10 10 GLY N N 109.8550 0.2 1 80 11 11 GLU H H 7.8880 0.01 1 81 11 11 GLU HA H 4.2790 0.01 1 82 11 11 GLU HB2 H 2.0170 0.01 2 83 11 11 GLU HB3 H 2.1060 0.01 2 84 11 11 GLU HG2 H 2.2960 0.01 2 85 11 11 GLU HG3 H 2.2570 0.01 2 86 11 11 GLU C C 176.7420 0.1 1 87 11 11 GLU CA C 56.7620 0.1 1 88 11 11 GLU CB C 30.1880 0.1 1 89 11 11 GLU CG C 36.8050 0.1 1 90 11 11 GLU N N 118.7230 0.2 1 91 12 12 ARG H H 7.8880 0.01 1 92 12 12 ARG HA H 4.2910 0.01 1 93 12 12 ARG HB2 H 1.6820 0.01 2 94 12 12 ARG HB3 H 1.5960 0.01 2 95 12 12 ARG HG3 H 1.2960 0.01 2 96 12 12 ARG HD3 H 3.1280 0.01 2 97 12 12 ARG C C 175.6030 0.1 1 98 12 12 ARG CA C 56.5120 0.1 1 99 12 12 ARG CB C 31.6040 0.1 1 100 12 12 ARG CG C 27.2700 0.1 1 101 12 12 ARG CD C 43.8210 0.1 1 102 12 12 ARG N N 118.9960 0.2 1 103 13 13 PHE H H 8.0980 0.01 1 104 13 13 PHE HA H 5.2270 0.01 1 105 13 13 PHE HB2 H 2.8600 0.01 2 106 13 13 PHE HB3 H 3.2730 0.01 2 107 13 13 PHE HD1 H 7.2800 0.01 1 108 13 13 PHE C C 176.7900 0.1 1 109 13 13 PHE CA C 56.6220 0.1 1 110 13 13 PHE CB C 41.6550 0.1 1 111 13 13 PHE CD1 C 131.9700 0.1 3 112 13 13 PHE N N 118.5090 0.2 1 113 14 14 THR H H 9.5600 0.01 1 114 14 14 THR HA H 4.9630 0.01 1 115 14 14 THR HB H 4.4680 0.01 1 116 14 14 THR HG2 H 1.3900 0.01 1 117 14 14 THR C C 175.6260 0.1 1 118 14 14 THR CA C 61.2140 0.1 1 119 14 14 THR CB C 71.1980 0.1 1 120 14 14 THR CG2 C 22.3240 0.1 1 121 14 14 THR N N 116.0650 0.2 1 122 15 15 GLU H H 9.2040 0.01 1 123 15 15 GLU HA H 4.0340 0.01 1 124 15 15 GLU HB2 H 2.2560 0.01 2 125 15 15 GLU HB3 H 2.2150 0.01 2 126 15 15 GLU HG3 H 2.5580 0.01 2 127 15 15 GLU C C 178.9030 0.1 1 128 15 15 GLU CA C 60.8680 0.1 1 129 15 15 GLU CB C 29.2720 0.1 1 130 15 15 GLU CG C 36.9500 0.1 1 131 15 15 GLU N N 122.0390 0.2 1 132 16 16 GLU H H 8.5300 0.01 1 133 16 16 GLU HA H 4.0530 0.01 1 134 16 16 GLU HB3 H 2.1060 0.01 2 135 16 16 GLU HG3 H 2.3500 0.01 2 136 16 16 GLU C C 179.4960 0.1 1 137 16 16 GLU CA C 59.9280 0.1 1 138 16 16 GLU CB C 29.7720 0.1 1 139 16 16 GLU CG C 37.0120 0.1 1 140 16 16 GLU N N 118.3300 0.2 1 141 17 17 GLU H H 7.8370 0.01 1 142 17 17 GLU HA H 3.8660 0.01 1 143 17 17 GLU HB3 H 1.9730 0.01 2 144 17 17 GLU HG2 H 2.2370 0.01 2 145 17 17 GLU HG3 H 2.5520 0.01 2 146 17 17 GLU C C 178.3330 0.1 1 147 17 17 GLU CA C 59.8440 0.1 1 148 17 17 GLU CB C 29.7720 0.1 1 149 17 17 GLU CG C 38.6220 0.1 1 150 17 17 GLU N N 120.5840 0.2 1 151 18 18 GLN H H 8.6680 0.01 1 152 18 18 GLN HA H 3.6550 0.01 1 153 18 18 GLN HB2 H 2.2570 0.01 2 154 18 18 GLN HB3 H 2.1300 0.01 2 155 18 18 GLN HG3 H 2.4330 0.01 2 156 18 18 GLN HE21 H 7.0100 0.01 2 157 18 18 GLN HE22 H 6.9290 0.01 2 158 18 18 GLN C C 177.7160 0.1 1 159 18 18 GLN CA C 60.1780 0.1 1 160 18 18 GLN CB C 28.8550 0.1 1 161 18 18 GLN CG C 35.2790 0.1 1 162 18 18 GLN N N 117.4420 0.2 1 163 18 18 GLN NE2 N 111.0970 0.2 1 164 19 19 LYS H H 7.9620 0.01 1 165 19 19 LYS HA H 3.9840 0.01 1 166 19 19 LYS HB2 H 1.9910 0.01 2 167 19 19 LYS HB3 H 1.9350 0.01 2 168 19 19 LYS HG2 H 1.7630 0.01 2 169 19 19 LYS HG3 H 1.6850 0.01 2 170 19 19 LYS HD2 H 1.5230 0.01 2 171 19 19 LYS HD3 H 1.4100 0.01 2 172 19 19 LYS HE3 H 3.0310 0.01 2 173 19 19 LYS C C 178.8080 0.1 1 174 19 19 LYS CA C 56.2560 0.1 1 175 19 19 LYS CB C 32.1320 0.1 1 176 19 19 LYS CG C 25.7120 0.1 1 177 19 19 LYS CD C 29.7730 0.1 1 178 19 19 LYS CE C 42.4070 0.1 1 179 19 19 LYS N N 117.9100 0.2 1 180 20 20 LEU H H 7.8370 0.01 1 181 20 20 LEU HA H 4.1350 0.01 1 182 20 20 LEU HB2 H 1.6210 0.01 2 183 20 20 LEU HB3 H 1.9000 0.01 2 184 20 20 LEU HG H 1.7140 0.01 1 185 20 20 LEU HD1 H 0.9320 0.01 2 186 20 20 LEU HD2 H 0.9400 0.01 2 187 20 20 LEU C C 179.2820 0.1 1 188 20 20 LEU CA C 58.5950 0.1 1 189 20 20 LEU CB C 42.1840 0.1 1 190 20 20 LEU CG C 27.0880 0.1 1 191 20 20 LEU CD1 C 25.1660 0.1 2 192 20 20 LEU CD2 C 21.3830 0.1 2 193 20 20 LEU N N 120.5850 0.2 1 194 21 21 LEU H H 7.9160 0.01 1 195 21 21 LEU HA H 3.8310 0.01 1 196 21 21 LEU HB3 H 1.8410 0.01 2 197 21 21 LEU HG H 1.7440 0.01 1 198 21 21 LEU HD1 H 0.4790 0.01 2 199 21 21 LEU HD2 H 0.6770 0.01 2 200 21 21 LEU C C 178.5940 0.1 1 201 21 21 LEU CA C 56.2980 0.1 1 202 21 21 LEU CB C 42.3880 0.1 1 203 21 21 LEU CG C 26.7180 0.1 1 204 21 21 LEU CD1 C 25.1770 0.1 2 205 21 21 LEU CD2 C 23.6810 0.1 2 206 21 21 LEU N N 117.4430 0.2 1 207 22 22 LEU H H 8.4020 0.01 1 208 22 22 LEU HA H 3.8800 0.01 1 209 22 22 LEU HB2 H 1.9760 0.01 2 210 22 22 LEU HB3 H 1.6410 0.01 2 211 22 22 LEU HG H 1.5980 0.01 1 212 22 22 LEU HD1 H 0.8520 0.01 2 213 22 22 LEU HD2 H 0.4440 0.01 2 214 22 22 LEU C C 178.1190 0.1 1 215 22 22 LEU CA C 58.1810 0.1 1 216 22 22 LEU CB C 41.9480 0.1 1 217 22 22 LEU CG C 27.0170 0.1 1 218 22 22 LEU CD1 C 24.3030 0.1 2 219 22 22 LEU CD2 C 22.1580 0.1 2 220 22 22 LEU N N 118.6070 0.2 1 221 23 23 ASN H H 8.2030 0.01 1 222 23 23 ASN HA H 4.4290 0.01 1 223 23 23 ASN HB2 H 2.9930 0.01 2 224 23 23 ASN HB3 H 2.8400 0.01 2 225 23 23 ASN HD21 H 7.5780 0.01 2 226 23 23 ASN HD22 H 6.9580 0.01 2 227 23 23 ASN C C 177.8110 0.1 1 228 23 23 ASN CA C 56.7350 0.1 1 229 23 23 ASN CB C 38.6850 0.1 1 230 23 23 ASN N N 116.2950 0.2 1 231 23 23 ASN ND2 N 112.2330 0.2 1 232 24 24 ILE H H 7.6860 0.01 1 233 24 24 ILE HA H 3.9560 0.01 1 234 24 24 ILE HB H 1.9370 0.01 1 235 24 24 ILE HG12 H 1.5470 0.01 2 236 24 24 ILE HG13 H 1.6820 0.01 2 237 24 24 ILE HG2 H 0.7630 0.01 1 238 24 24 ILE HD1 H 0.8260 0.01 1 239 24 24 ILE CA C 64.8960 0.1 1 240 24 24 ILE CB C 38.3260 0.1 1 241 24 24 ILE CG1 C 23.7970 0.1 1 242 24 24 ILE CG2 C 19.6280 0.1 1 243 24 24 ILE CD1 C 17.5440 0.1 1 244 24 24 ILE N N 118.2200 0.2 1 245 25 25 LEU H H 8.0360 0.01 1 246 25 25 LEU HA H 4.1650 0.01 1 247 25 25 LEU HB3 H 1.9000 0.01 2 248 25 25 LEU HG H 1.5580 0.01 1 249 25 25 LEU HD1 H 0.5480 0.01 2 250 25 25 LEU HD2 H 0.8930 0.01 2 251 25 25 LEU CA C 57.2640 0.1 1 252 25 25 LEU CB C 38.1980 0.1 1 253 25 25 LEU N N 119.9330 0.2 1 254 26 26 ILE HA H 4.8590 0.01 1 255 26 26 ILE HB H 1.9440 0.01 1 256 26 26 ILE HG12 H 1.4920 0.01 2 257 26 26 ILE HG13 H 1.4060 0.01 2 258 26 26 ILE HG2 H 1.2060 0.01 1 259 26 26 ILE HD1 H 0.9200 0.01 1 260 26 26 ILE C C 175.2430 0.1 1 261 26 26 ILE CA C 53.9020 0.1 1 262 26 26 ILE CB C 39.3520 0.1 1 263 26 26 ILE CG2 C 18.4730 0.1 1 264 26 26 ILE CD1 C 16.4680 0.1 1 265 27 27 ASN H H 8.2990 0.01 1 266 27 27 ASN HA H 4.6580 0.01 1 267 27 27 ASN HB2 H 2.7670 0.01 2 268 27 27 ASN HB3 H 2.6690 0.01 2 269 27 27 ASN HD21 H 7.6400 0.01 2 270 27 27 ASN HD22 H 6.9430 0.01 2 271 27 27 ASN C C 176.8740 0.1 1 272 27 27 ASN CA C 54.4630 0.1 1 273 27 27 ASN CB C 41.4740 0.1 1 274 27 27 ASN N N 120.9110 0.2 1 275 27 27 ASN ND2 N 113.2240 0.2 1 276 28 28 HIS H H 8.4120 0.01 1 277 28 28 HIS HA H 4.6630 0.01 1 278 28 28 HIS HB3 H 3.0160 0.01 2 279 28 28 HIS CA C 54.4080 0.1 1 280 28 28 HIS N N 109.4730 0.2 1 281 30 30 TYR HA H 4.7620 0.01 1 282 30 30 TYR HB2 H 3.0420 0.01 2 283 30 30 TYR HB3 H 2.8930 0.01 2 284 30 30 TYR HD1 H 6.8210 0.01 1 285 30 30 TYR HE1 H 6.5670 0.01 3 286 30 30 TYR C C 176.8130 0.1 1 287 30 30 TYR CA C 58.8480 0.1 1 288 30 30 TYR CB C 39.2680 0.1 1 289 30 30 TYR CD2 C 132.2660 0.1 3 290 30 30 TYR CE2 C 117.9990 0.1 3 291 31 31 ALA H H 7.9790 0.01 1 292 31 31 ALA HA H 3.6290 0.01 1 293 31 31 ALA HB H 1.1360 0.01 1 294 31 31 ALA C C 178.6310 0.1 1 295 31 31 ALA CA C 56.6010 0.1 1 296 31 31 ALA CB C 18.1920 0.1 1 297 31 31 ALA N N 121.6350 0.2 1 298 32 32 ILE H H 7.7750 0.01 1 299 32 32 ILE HA H 3.6260 0.01 1 300 32 32 ILE HB H 1.9350 0.01 1 301 32 32 ILE HG12 H 1.5140 0.01 2 302 32 32 ILE HG13 H 1.1040 0.01 2 303 32 32 ILE HG2 H 1.0020 0.01 1 304 32 32 ILE HD1 H 0.7900 0.01 1 305 32 32 ILE C C 177.6210 0.1 1 306 32 32 ILE CA C 64.8120 0.1 1 307 32 32 ILE CB C 37.5190 0.1 1 308 32 32 ILE CG1 C 30.1230 0.1 1 309 32 32 ILE CG2 C 18.3970 0.1 1 310 32 32 ILE CD1 C 13.7330 0.1 1 311 32 32 ILE N N 114.5980 0.2 1 312 33 33 GLU H H 7.4290 0.01 1 313 33 33 GLU HA H 4.0560 0.01 1 314 33 33 GLU HB3 H 1.8240 0.01 2 315 33 33 GLU HG2 H 2.0470 0.01 2 316 33 33 GLU HG3 H 2.1990 0.01 2 317 33 33 GLU C C 179.2110 0.1 1 318 33 33 GLU CA C 59.0430 0.1 1 319 33 33 GLU CB C 29.0220 0.1 1 320 33 33 GLU CG C 36.3050 0.1 1 321 33 33 GLU N N 121.9470 0.2 1 322 34 34 LEU H H 8.0230 0.01 1 323 34 34 LEU HA H 4.3530 0.01 1 324 34 34 LEU HB3 H 2.1140 0.01 2 325 34 34 LEU HG H 0.8560 0.01 1 326 34 34 LEU HD1 H 0.9580 0.01 2 327 34 34 LEU HD2 H 0.5930 0.01 2 328 34 34 LEU CA C 58.1890 0.1 1 329 34 34 LEU CB C 41.1230 0.1 1 330 34 34 LEU N N 120.7350 0.2 1 331 35 35 LEU H H 7.8990 0.01 1 332 35 35 LEU HA H 3.9880 0.01 1 333 35 35 LEU HB2 H 1.5080 0.01 2 334 35 35 LEU HB3 H 1.9750 0.01 2 335 35 35 LEU HG H 2.2630 0.01 1 336 35 35 LEU HD1 H 0.1360 0.01 2 337 35 35 LEU HD2 H 0.8970 0.01 2 338 35 35 LEU C C 177.8820 0.1 1 339 35 35 LEU CA C 58.2910 0.1 1 340 35 35 LEU CB C 42.9450 0.1 1 341 35 35 LEU CG C 27.7900 0.1 1 342 35 35 LEU CD1 C 26.1710 0.1 2 343 35 35 LEU CD2 C 24.4220 0.1 2 344 35 35 LEU N N 119.1280 0.2 1 345 36 36 SER H H 8.4090 0.01 1 346 36 36 SER HA H 4.1350 0.01 1 347 36 36 SER HB3 H 3.6100 0.01 2 348 36 36 SER C C 177.8820 0.1 1 349 36 36 SER CA C 61.6210 0.1 1 350 36 36 SER CB C 63.0410 0.1 1 351 36 36 SER N N 113.1510 0.2 1 352 37 37 SER H H 8.0180 0.01 1 353 37 37 SER HA H 4.3510 0.01 1 354 37 37 SER HB3 H 4.1550 0.01 2 355 37 37 SER C C 177.3830 0.1 1 356 37 37 SER CA C 61.8890 0.1 1 357 37 37 SER CB C 63.0700 0.1 1 358 37 37 SER N N 117.1840 0.2 1 359 38 38 GLU H H 7.8070 0.01 1 360 38 38 GLU HA H 4.2520 0.01 1 361 38 38 GLU HB2 H 2.2120 0.01 2 362 38 38 GLU HB3 H 2.3220 0.01 2 363 38 38 GLU HG2 H 2.2740 0.01 2 364 38 38 GLU HG3 H 2.2180 0.01 2 365 38 38 GLU C C 175.8400 0.1 1 366 38 38 GLU CA C 59.7340 0.1 1 367 38 38 GLU CB C 29.4380 0.1 1 368 38 38 GLU CG C 34.3590 0.1 1 369 38 38 GLU N N 123.3290 0.2 1 370 39 39 ILE H H 8.2430 0.01 1 371 39 39 ILE HA H 3.5970 0.01 1 372 39 39 ILE HB H 1.7040 0.01 1 373 39 39 ILE HG12 H 0.7250 0.01 2 374 39 39 ILE HG13 H 0.8140 0.01 2 375 39 39 ILE HG2 H 0.9730 0.01 1 376 39 39 ILE HD1 H 0.5150 0.01 1 377 39 39 ILE C C 178.5230 0.1 1 378 39 39 ILE CA C 66.4200 0.1 1 379 39 39 ILE CB C 37.3950 0.1 1 380 39 39 ILE CG1 C 31.2560 0.1 1 381 39 39 ILE CG2 C 17.7250 0.1 1 382 39 39 ILE CD1 C 14.2700 0.1 1 383 39 39 ILE N N 118.1140 0.2 1 384 40 40 ASN H H 8.3240 0.01 1 385 40 40 ASN HA H 4.5210 0.01 1 386 40 40 ASN HB2 H 3.2220 0.01 2 387 40 40 ASN HB3 H 3.1430 0.01 2 388 40 40 ASN HD21 H 7.8670 0.01 2 389 40 40 ASN HD22 H 6.9380 0.01 2 390 40 40 ASN C C 178.0240 0.1 1 391 40 40 ASN CA C 57.4350 0.1 1 392 40 40 ASN CB C 39.2120 0.1 1 393 40 40 ASN N N 118.6400 0.2 1 394 40 40 ASN ND2 N 113.9730 0.2 1 395 41 41 ASP H H 8.4650 0.01 1 396 41 41 ASP HA H 4.4020 0.01 1 397 41 41 ASP HB2 H 3.0960 0.01 2 398 41 41 ASP HB3 H 3.0140 0.01 2 399 41 41 ASP C C 178.4990 0.1 1 400 41 41 ASP CA C 57.6800 0.1 1 401 41 41 ASP CB C 40.0180 0.1 1 402 41 41 ASP N N 121.8950 0.2 1 403 42 42 ILE H H 8.0710 0.01 1 404 42 42 ILE HA H 4.2380 0.01 1 405 42 42 ILE HB H 1.9930 0.01 1 406 42 42 ILE HG13 H 1.6250 0.01 2 407 42 42 ILE HG2 H 0.6070 0.01 1 408 42 42 ILE HD1 H 0.7930 0.01 1 409 42 42 ILE C C 180.1840 0.1 1 410 42 42 ILE CA C 64.0050 0.1 1 411 42 42 ILE CB C 38.7220 0.1 1 412 42 42 ILE CG1 C 29.5170 0.1 1 413 42 42 ILE CG2 C 17.9790 0.1 1 414 42 42 ILE CD1 C 17.9340 0.1 1 415 42 42 ILE N N 122.0440 0.2 1 416 43 43 GLU H H 8.9410 0.01 1 417 43 43 GLU HA H 4.0030 0.01 1 418 43 43 GLU HB2 H 2.2850 0.01 2 419 43 43 GLU HB3 H 2.1140 0.01 2 420 43 43 GLU HG2 H 2.3050 0.01 2 421 43 43 GLU HG3 H 2.4350 0.01 2 422 43 43 GLU C C 179.2110 0.1 1 423 43 43 GLU CA C 59.8530 0.1 1 424 43 43 GLU CB C 29.6050 0.1 1 425 43 43 GLU CG C 37.4520 0.1 1 426 43 43 GLU N N 121.3120 0.2 1 427 44 44 THR H H 8.2590 0.01 1 428 44 44 THR HA H 4.5110 0.01 1 429 44 44 THR HB H 4.3870 0.01 1 430 44 44 THR HG2 H 1.4270 0.01 1 431 44 44 THR C C 175.9110 0.1 1 432 44 44 THR CA C 62.9390 0.1 1 433 44 44 THR CB C 70.5910 0.1 1 434 44 44 THR CG2 C 21.8230 0.1 1 435 44 44 THR N N 107.8810 0.2 1 436 45 45 GLY H H 7.8280 0.01 1 437 45 45 GLY HA2 H 3.9400 0.01 2 438 45 45 GLY HA3 H 4.2420 0.01 2 439 45 45 GLY C C 174.7960 0.1 1 440 45 45 GLY CA C 45.8610 0.1 1 441 45 45 GLY N N 109.6790 0.2 1 442 46 46 THR H H 8.2820 0.01 1 443 46 46 THR HA H 4.2390 0.01 1 444 46 46 THR HB H 4.1350 0.01 1 445 46 46 THR HG2 H 1.1650 0.01 1 446 46 46 THR C C 174.0600 0.1 1 447 46 46 THR CA C 64.7110 0.1 1 448 46 46 THR CB C 68.8410 0.1 1 449 46 46 THR CG2 C 22.1570 0.1 1 450 46 46 THR N N 116.4230 0.2 1 451 47 47 LYS H H 7.4710 0.01 1 452 47 47 LYS HA H 4.5000 0.01 1 453 47 47 LYS HB2 H 1.5010 0.01 2 454 47 47 LYS HB3 H 1.5780 0.01 2 455 47 47 LYS HG2 H 1.2360 0.01 2 456 47 47 LYS HG3 H 1.2110 0.01 2 457 47 47 LYS HD2 H 1.5910 0.01 2 458 47 47 LYS HD3 H 1.6690 0.01 2 459 47 47 LYS HE2 H 2.8800 0.01 2 460 47 47 LYS HE3 H 2.8950 0.01 2 461 47 47 LYS C C 173.9170 0.1 1 462 47 47 LYS CA C 55.0890 0.1 1 463 47 47 LYS CB C 35.7690 0.1 1 464 47 47 LYS CG C 25.2950 0.1 1 465 47 47 LYS CD C 29.5880 0.1 1 466 47 47 LYS CE C 42.1100 0.1 1 467 47 47 LYS N N 119.7170 0.2 1 468 48 48 ASN H H 8.6090 0.01 1 469 48 48 ASN HA H 5.0040 0.01 1 470 48 48 ASN HB2 H 2.7570 0.01 2 471 48 48 ASN HB3 H 2.6540 0.01 2 472 48 48 ASN HD21 H 7.5560 0.01 2 473 48 48 ASN HD22 H 6.8640 0.01 2 474 48 48 ASN C C 174.3680 0.1 1 475 48 48 ASN CA C 52.9330 0.1 1 476 48 48 ASN CB C 40.1850 0.1 1 477 48 48 ASN N N 121.2450 0.2 1 478 48 48 ASN ND2 N 112.8320 0.2 1 479 49 49 VAL H H 8.1570 0.01 1 480 49 49 VAL HA H 4.5540 0.01 1 481 49 49 VAL HB H 2.1100 0.01 1 482 49 49 VAL HG1 H 0.9910 0.01 2 483 49 49 VAL HG2 H 1.0290 0.01 2 484 49 49 VAL C C 174.5110 0.1 1 485 49 49 VAL CA C 60.1340 0.1 1 486 49 49 VAL CB C 35.8530 0.1 1 487 49 49 VAL CG1 C 21.8910 0.1 2 488 49 49 VAL CG2 C 20.3710 0.1 2 489 49 49 VAL N N 118.9140 0.2 1 490 50 50 ASP H H 8.3450 0.01 1 491 50 50 ASP HA H 4.6750 0.01 1 492 50 50 ASP HB2 H 2.7990 0.01 2 493 50 50 ASP HB3 H 3.0200 0.01 2 494 50 50 ASP C C 176.6950 0.1 1 495 50 50 ASP CA C 54.3100 0.1 1 496 50 50 ASP CB C 42.0170 0.1 1 497 50 50 ASP N N 121.9650 0.2 1 498 51 51 GLY H H 8.9240 0.01 1 499 51 51 GLY HA2 H 4.1430 0.01 2 500 51 51 GLY HA3 H 4.2230 0.01 2 501 51 51 GLY C C 176.7180 0.1 1 502 51 51 GLY CA C 47.9400 0.1 1 503 51 51 GLY N N 109.0360 0.2 1 504 52 52 THR H H 8.4020 0.01 1 505 52 52 THR HA H 4.4390 0.01 1 506 52 52 THR HB H 4.2530 0.01 1 507 52 52 THR HG2 H 1.3680 0.01 1 508 52 52 THR C C 176.5760 0.1 1 509 52 52 THR CA C 66.3360 0.1 1 510 52 52 THR CB C 68.5080 0.1 1 511 52 52 THR CG2 C 22.4920 0.1 1 512 52 52 THR N N 118.0020 0.2 1 513 53 53 THR H H 8.2790 0.01 1 514 53 53 THR HA H 4.2340 0.01 1 515 53 53 THR HB H 3.8250 0.01 1 516 53 53 THR HG2 H 1.2310 0.01 1 517 53 53 THR C C 175.7210 0.1 1 518 53 53 THR CB C 67.6550 0.1 1 519 53 53 THR CG2 C 21.9070 0.1 1 520 53 53 THR N N 121.7700 0.2 1 521 54 54 TYR H H 8.3380 0.01 1 522 54 54 TYR HA H 3.9380 0.01 1 523 54 54 TYR HB3 H 3.0450 0.01 2 524 54 54 TYR HD2 H 6.9080 0.01 1 525 54 54 TYR HE2 H 7.1110 0.01 3 526 54 54 TYR CA C 61.9260 0.1 1 527 54 54 TYR CB C 38.1980 0.1 1 528 54 54 TYR CD1 C 129.0360 0.1 1 529 54 54 TYR CE1 C 120.0070 0.1 1 530 54 54 TYR N N 120.9960 0.2 1 531 55 55 LYS H H 8.0080 0.01 1 532 55 55 LYS HA H 3.9290 0.01 1 533 55 55 LYS HB2 H 2.1040 0.01 2 534 55 55 LYS HB3 H 1.9440 0.01 2 535 55 55 LYS HG2 H 1.5240 0.01 2 536 55 55 LYS HG3 H 1.4120 0.01 2 537 55 55 LYS HD2 H 1.6870 0.01 2 538 55 55 LYS HD3 H 1.7340 0.01 2 539 55 55 LYS HE2 H 3.0330 0.01 2 540 55 55 LYS HE3 H 2.9520 0.01 2 541 55 55 LYS C C 179.8280 0.1 1 542 55 55 LYS CA C 59.5960 0.1 1 543 55 55 LYS CB C 32.3120 0.1 1 544 55 55 LYS CG C 25.5760 0.1 1 545 55 55 LYS CD C 29.5250 0.1 1 546 55 55 LYS CE C 42.2420 0.1 1 547 55 55 LYS N N 117.0940 0.2 1 548 56 56 LYS H H 7.9730 0.01 1 549 56 56 LYS HA H 4.0870 0.01 1 550 56 56 LYS HB2 H 2.0480 0.01 2 551 56 56 LYS HB3 H 1.9410 0.01 2 552 56 56 LYS HG2 H 1.5250 0.01 2 553 56 56 LYS HG3 H 1.4120 0.01 2 554 56 56 LYS HD2 H 1.7150 0.01 2 555 56 56 LYS HD3 H 1.6840 0.01 2 556 56 56 LYS HE3 H 3.0500 0.01 2 557 56 56 LYS C C 179.4250 0.1 1 558 56 56 LYS CA C 59.9120 0.1 1 559 56 56 LYS CB C 32.5490 0.1 1 560 56 56 LYS CG C 26.0990 0.1 1 561 56 56 LYS CD C 29.7570 0.1 1 562 56 56 LYS CE C 42.4740 0.1 1 563 56 56 LYS N N 120.0910 0.2 1 564 57 57 LEU H H 8.3510 0.01 1 565 57 57 LEU HA H 3.9340 0.01 1 566 57 57 LEU HB2 H 1.9530 0.01 2 567 57 57 LEU HB3 H 1.2490 0.01 2 568 57 57 LEU HD1 H 0.8090 0.01 2 569 57 57 LEU HD2 H 0.8430 0.01 2 570 57 57 LEU C C 178.4510 0.1 1 571 57 57 LEU CA C 58.5330 0.1 1 572 57 57 LEU CB C 40.2510 0.1 1 573 57 57 LEU CG C 26.6010 0.1 1 574 57 57 LEU CD1 C 25.1100 0.1 2 575 57 57 LEU CD2 C 25.1100 0.1 2 576 57 57 LEU N N 121.2200 0.2 1 577 58 58 VAL H H 8.1680 0.01 1 578 58 58 VAL HA H 3.6180 0.01 1 579 58 58 VAL HB H 1.9560 0.01 1 580 58 58 VAL HG1 H 0.9570 0.01 2 581 58 58 VAL HG2 H 0.7340 0.01 2 582 58 58 VAL C C 178.1430 0.1 1 583 58 58 VAL CA C 67.1750 0.1 1 584 58 58 VAL CB C 31.6040 0.1 1 585 58 58 VAL CG1 C 21.9760 0.1 2 586 58 58 VAL CG2 C 22.3110 0.1 2 587 58 58 VAL N N 119.5980 0.2 1 588 59 59 THR H H 8.0390 0.01 1 589 59 59 THR HA H 4.3420 0.01 1 590 59 59 THR HB H 4.0810 0.01 1 591 59 59 THR HG2 H 1.3540 0.01 1 592 59 59 THR C C 176.9080 0.1 1 593 59 59 THR CA C 67.0890 0.1 1 594 59 59 THR CB C 69.0080 0.1 1 595 59 59 THR CG2 C 21.9900 0.1 1 596 59 59 THR N N 116.1090 0.2 1 597 60 60 LEU H H 7.9830 0.01 1 598 60 60 LEU HA H 4.1970 0.01 1 599 60 60 LEU HB2 H 1.8660 0.01 2 600 60 60 LEU HB3 H 1.9640 0.01 2 601 60 60 LEU HG H 1.1370 0.01 1 602 60 60 LEU HD1 H 0.9780 0.01 2 603 60 60 LEU HD2 H 1.0400 0.01 2 604 60 60 LEU C C 177.7390 0.1 1 605 60 60 LEU CA C 58.4950 0.1 1 606 60 60 LEU CB C 42.3830 0.1 1 607 60 60 LEU CG C 27.3700 0.1 1 608 60 60 LEU CD1 C 25.9640 0.1 2 609 60 60 LEU CD2 C 24.9810 0.1 2 610 60 60 LEU N N 123.2500 0.2 1 611 61 61 TYR H H 8.7150 0.01 1 612 61 61 TYR HA H 4.2850 0.01 1 613 61 61 TYR HB2 H 2.9990 0.01 2 614 61 61 TYR HB3 H 3.2890 0.01 2 615 61 61 TYR HD2 H 7.0300 0.01 3 616 61 61 TYR HE2 H 6.8300 0.01 3 617 61 61 TYR C C 177.4780 0.1 1 618 61 61 TYR CA C 61.4290 0.1 1 619 61 61 TYR CB C 38.6850 0.1 1 620 61 61 TYR CD1 C 130.7120 0.1 3 621 61 61 TYR CE1 C 118.4530 0.1 3 622 61 61 TYR N N 120.3390 0.2 1 623 62 62 ASP H H 8.5090 0.01 1 624 62 62 ASP HA H 4.2410 0.01 1 625 62 62 ASP HB2 H 2.9050 0.01 2 626 62 62 ASP HB3 H 2.7250 0.01 2 627 62 62 ASP C C 178.4280 0.1 1 628 62 62 ASP CA C 57.5630 0.1 1 629 62 62 ASP CB C 40.1850 0.1 1 630 62 62 ASP N N 119.0580 0.2 1 631 63 63 ARG H H 7.9030 0.01 1 632 63 63 ARG HA H 4.1010 0.01 1 633 63 63 ARG HB2 H 1.9850 0.01 2 634 63 63 ARG HB3 H 1.8180 0.01 2 635 63 63 ARG HG2 H 1.6240 0.01 2 636 63 63 ARG HG3 H 1.6740 0.01 2 637 63 63 ARG HD2 H 3.1410 0.01 2 638 63 63 ARG HD3 H 3.0500 0.01 2 639 63 63 ARG C C 178.4280 0.1 1 640 63 63 ARG CA C 59.4720 0.1 1 641 63 63 ARG CB C 29.8550 0.1 1 642 63 63 ARG CG C 27.6380 0.1 1 643 63 63 ARG CD C 44.1790 0.1 1 644 63 63 ARG N N 119.4990 0.2 1 645 64 64 PHE H H 8.0260 0.01 1 646 64 64 PHE HA H 4.3860 0.01 1 647 64 64 PHE HB2 H 3.1030 0.01 2 648 64 64 PHE HB3 H 2.9590 0.01 2 649 64 64 PHE HD2 H 7.3870 0.01 3 650 64 64 PHE HE2 H 7.1870 0.01 3 651 64 64 PHE C C 177.3360 0.1 1 652 64 64 PHE CA C 60.5170 0.1 1 653 64 64 PHE CB C 39.7680 0.1 1 654 64 64 PHE CD1 C 131.9700 0.1 3 655 64 64 PHE CE1 C 130.9700 0.1 3 656 64 64 PHE N N 116.5390 0.2 1 657 65 65 ARG H H 7.8810 0.01 1 658 65 65 ARG HA H 4.0820 0.01 1 659 65 65 ARG HB2 H 1.4340 0.01 2 660 65 65 ARG HB3 H 1.2590 0.01 2 661 65 65 ARG HG2 H 1.1790 0.01 2 662 65 65 ARG HG3 H 1.6100 0.01 2 663 65 65 ARG HD2 H 2.8150 0.01 2 664 65 65 ARG HD3 H 2.6510 0.01 2 665 65 65 ARG C C 176.7420 0.1 1 666 65 65 ARG CA C 57.8450 0.1 1 667 65 65 ARG CB C 30.4380 0.1 1 668 65 65 ARG CG C 26.7880 0.1 1 669 65 65 ARG CD C 43.7280 0.1 1 670 65 65 ARG N N 118.0540 0.2 1 671 66 66 PHE H H 8.0360 0.01 1 672 66 66 PHE HA H 4.8140 0.01 1 673 66 66 PHE HB2 H 3.2830 0.01 2 674 66 66 PHE HB3 H 3.0230 0.01 2 675 66 66 PHE HD2 H 7.3090 0.01 3 676 66 66 PHE HE2 H 7.1110 0.01 3 677 66 66 PHE C C 175.7930 0.1 1 678 66 66 PHE CA C 57.2940 0.1 1 679 66 66 PHE CB C 39.6010 0.1 1 680 66 66 PHE CD1 C 131.9700 0.1 3 681 66 66 PHE CE1 C 132.9700 0.1 3 682 66 66 PHE N N 118.5760 0.2 1 683 67 67 GLU H H 8.1020 0.01 1 684 67 67 GLU HA H 4.3310 0.01 1 685 67 67 GLU HB2 H 2.1150 0.01 2 686 67 67 GLU HB3 H 2.0140 0.01 2 687 67 67 GLU HG2 H 2.2960 0.01 2 688 67 67 GLU HG3 H 2.2630 0.01 2 689 67 67 GLU C C 175.1990 0.1 1 690 67 67 GLU CA C 56.9060 0.1 1 691 67 67 GLU CB C 30.2710 0.1 1 692 67 67 GLU CG C 36.7830 0.1 1 693 67 67 GLU N N 121.3440 0.2 1 694 68 68 ASN H H 7.9910 0.01 1 695 68 68 ASN HA H 4.5060 0.01 1 696 68 68 ASN HB2 H 2.7690 0.01 2 697 68 68 ASN HB3 H 2.6870 0.01 2 698 68 68 ASN HD21 H 7.5110 0.01 2 699 68 68 ASN HD22 H 6.8030 0.01 2 700 68 68 ASN CA C 55.0090 0.1 1 701 68 68 ASN CB C 40.7160 0.1 1 702 68 68 ASN N N 124.9700 0.2 1 703 68 68 ASN ND2 N 112.6790 0.2 1 stop_ save_