data_17650 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N resonance assignments and secondary structure prediction of the full-length transition state regulator AbrB from Bacillus anthracis ; _BMRB_accession_number 17650 _BMRB_flat_file_name bmr17650.str _Entry_type original _Submission_date 2011-05-13 _Accession_date 2011-05-13 _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 Bobay Benjamin G. . 3 Cavanagh John . . 4 Melander Christian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 549 "13C chemical shifts" 399 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-06 update BMRB 'update entry citation' 2011-08-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C, and (15)N resonance assignments and secondary structure prediction of the full-length transition state regulator AbrB from Bacillus anthracis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21845362 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Olson Andrew L. . 2 Bobay Benjamin G. . 3 Melander Christian . . 4 Cavanagh John . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 6 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 95 _Page_last 98 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AbrB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'full AbrB' $ba 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_ba _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ba _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; MKSTGIVRKVDELGRVVIPI ELRRTLGIAEKDALEIYVDD EKIILKKYKPNMTCQVTGEV SDGNLFLAEGKIILSKEGAE QILNELQDYIETAK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 SER 4 THR 5 GLY 6 ILE 7 VAL 8 ARG 9 LYS 10 VAL 11 ASP 12 GLU 13 LEU 14 GLY 15 ARG 16 VAL 17 VAL 18 ILE 19 PRO 20 ILE 21 GLU 22 LEU 23 ARG 24 ARG 25 THR 26 LEU 27 GLY 28 ILE 29 ALA 30 GLU 31 LYS 32 ASP 33 ALA 34 LEU 35 GLU 36 ILE 37 TYR 38 VAL 39 ASP 40 ASP 41 GLU 42 LYS 43 ILE 44 ILE 45 LEU 46 LYS 47 LYS 48 TYR 49 LYS 50 PRO 51 ASN 52 MET 53 THR 54 CYS 55 GLN 56 VAL 57 THR 58 GLY 59 GLU 60 VAL 61 SER 62 ASP 63 GLY 64 ASN 65 LEU 66 PHE 67 LEU 68 ALA 69 GLU 70 GLY 71 LYS 72 ILE 73 ILE 74 LEU 75 SER 76 LYS 77 GLU 78 GLY 79 ALA 80 GLU 81 GLN 82 ILE 83 LEU 84 ASN 85 GLU 86 LEU 87 GLN 88 ASP 89 TYR 90 ILE 91 GLU 92 THR 93 ALA 94 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 BMRB 4281 AbrB 56.38 53 100.00 100.00 6.50e-27 PDB 1YFB "The Solution Structure Of The N-Domain Of The Transcription Factor Abrb" 54.26 59 100.00 100.00 5.86e-26 PDB 1YSF "The Solution Structure Of The N-Domain Of The Transcription Factor Abrb" 54.26 59 100.00 100.00 5.86e-26 PDB 1Z0R "Solution Structure Of The N-Terminal Dna Recognition Domain Of The Bacillus Subtilis Transcription-State Regulator Abrb" 56.38 53 100.00 100.00 6.50e-27 PDB 2K1N "Dna Bound Structure Of The N-Terminal Domain Of Abrb" 58.51 55 100.00 100.00 3.01e-29 PDB 2RO4 "Rdc-Refined Solution Structure Of The N-Terminal Dna Recognition Domain Of The Bacillus Subtilis Transition-State Regulator Abr" 56.38 53 100.00 100.00 6.50e-27 DBJ BAL15827 "transition state transcriptional regulatory protein AbrB [Bacillus cereus NC7401]" 100.00 94 98.94 98.94 6.25e-57 DBJ BAR73621 "transition state regulatory protein AbrB [Bacillus anthracis]" 100.00 126 100.00 100.00 2.75e-58 DBJ BAR86976 "transition state regulatory protein [Bacillus thuringiensis serovar tolworthi]" 100.00 94 98.94 98.94 6.25e-57 DBJ GAE43199 "transition state regulatory protein AbrB [Bacillus weihenstephanensis NBRC 101238 = DSM 11821]" 100.00 94 97.87 98.94 8.48e-57 DBJ GAE95547 "transition state regulatory protein AbrB [Bacillus anthracis CZC5]" 100.00 94 100.00 100.00 2.99e-58 EMBL CCW03638 "Transition state regulatory protein AbrB [Bacillus sp. GeD10]" 100.00 94 98.94 98.94 6.25e-57 EMBL CDN39126 "unnamed protein product [Bacillus thuringiensis DB27]" 100.00 94 98.94 98.94 6.25e-57 EMBL CDO67713 "AbrB protein, partial [Bacillus thuringiensis serovar kurstaki]" 82.98 78 98.72 98.72 1.31e-44 EMBL CEY26858 "Transition state regulatory protein AbrB [Streptococcus pneumoniae]" 100.00 94 98.94 98.94 6.25e-57 EMBL CGG04973 "Transition state regulatory protein AbrB [Streptococcus pneumoniae]" 100.00 94 98.94 98.94 6.25e-57 GB AAP07140 "Transcription state regulatory protein abrB [Bacillus cereus ATCC 14579]" 100.00 94 98.94 98.94 6.25e-57 GB AAP24090 "transition state transcriptional regulatory protein AbrB [Bacillus anthracis str. Ames]" 100.00 94 100.00 100.00 2.99e-58 GB AAS38971 "transition state transcriptional regulatory protein AbrB [Bacillus cereus ATCC 10987]" 100.00 94 98.94 98.94 6.25e-57 GB AAT29114 "transition state transcriptional regulatory protein AbrB [Bacillus anthracis str. 'Ames Ancestor']" 100.00 94 100.00 100.00 2.99e-58 GB AAT52374 "transition state transcriptional regulatory protein AbrB [Bacillus anthracis str. Sterne]" 100.00 94 100.00 100.00 2.99e-58 REF NP_829939 "transcription state transcriptional regulator AbrB [Bacillus cereus ATCC 14579]" 100.00 94 98.94 98.94 6.25e-57 REF NP_842604 "transition state transcriptional regulator AbrB [Bacillus anthracis str. Ames]" 100.00 94 100.00 100.00 2.99e-58 REF WP_000843034 "transition state regulator Abh [Bacillus anthracis]" 100.00 94 98.94 100.00 6.00e-58 REF WP_000843035 "transition state regulator Abh [Bacillus anthracis]" 100.00 94 100.00 100.00 2.99e-58 REF WP_000843036 "MULTISPECIES: transition state regulator Abh [Bacilli]" 100.00 94 98.94 98.94 6.25e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ba anthrax 1392 Bacteria . Bacillus anthracis 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 $ba 'recombinant technology' . Escherichia coli . 'pet 28a' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ba 750 uM '[U-99% 13C; U-99% 15N]' DTT 1 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'potassium chloride' 15 mM 'natural abundance' 'sodium azide' .02 % 'natural abundance' EDTA 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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 'Johnson, One Moon Scientific' . . 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' 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 $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACO' _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_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHACONH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHACONH' _Sample_label $sample_1 save_ save_3D_15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N TOCSY' _Sample_label $sample_1 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 6.0 . pH pressure 1 . atm temperature 310 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 HNCO' '3D HNCACO' '3D C(CO)NH' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D HBHACONH' '3D 15N TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'full AbrB' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.346 0.003 1 2 1 1 MET HB2 H 1.782 0.025 2 3 1 1 MET HB3 H 1.782 0.025 2 4 1 1 MET HG2 H 2.211 0.000 2 5 1 1 MET HG3 H 2.211 0.000 2 6 1 1 MET C C 176.587 0.015 1 7 1 1 MET CA C 57.351 0.012 1 8 1 1 MET CB C 34.282 0.010 1 9 1 1 MET CG C 33.675 0.075 1 10 2 2 LYS H H 8.546 0.018 1 11 2 2 LYS HA H 4.423 0.001 1 12 2 2 LYS HB2 H 1.606 0.013 2 13 2 2 LYS HB3 H 1.660 0.010 2 14 2 2 LYS HG2 H 1.247 0.000 2 15 2 2 LYS HG3 H 1.247 0.000 2 16 2 2 LYS HD2 H 1.474 0.008 2 17 2 2 LYS HD3 H 1.474 0.008 2 18 2 2 LYS HE2 H 2.761 0.002 2 19 2 2 LYS HE3 H 2.761 0.002 2 20 2 2 LYS C C 177.179 0.012 1 21 2 2 LYS CA C 57.400 0.025 1 22 2 2 LYS CB C 35.680 0.054 1 23 2 2 LYS CG C 26.463 0.006 1 24 2 2 LYS CD C 31.136 0.075 1 25 2 2 LYS CE C 43.939 0.010 1 26 2 2 LYS N N 122.495 0.139 1 27 3 3 SER H H 8.474 0.016 1 28 3 3 SER HA H 4.063 0.004 1 29 3 3 SER HB2 H 3.562 0.001 2 30 3 3 SER HB3 H 3.562 0.001 2 31 3 3 SER C C 176.423 0.025 1 32 3 3 SER CA C 59.861 0.003 1 33 3 3 SER CB C 64.021 0.075 1 34 3 3 SER N N 116.599 0.056 1 35 4 4 THR H H 8.108 0.012 1 36 4 4 THR HA H 4.208 0.012 1 37 4 4 THR HB H 4.042 0.003 1 38 4 4 THR HG2 H 1.013 0.000 2 39 4 4 THR C C 176.701 0.015 1 40 4 4 THR CA C 63.725 0.033 1 41 4 4 THR CB C 71.494 0.009 1 42 4 4 THR CG2 C 23.906 0.000 1 43 4 4 THR N N 113.530 1.174 1 44 5 5 GLY H H 8.640 0.010 1 45 5 5 GLY HA2 H 3.733 0.001 2 46 5 5 GLY HA3 H 3.733 0.001 2 47 5 5 GLY C C 174.181 0.039 1 48 5 5 GLY CA C 46.861 0.078 1 49 5 5 GLY N N 109.883 0.026 1 50 6 6 ILE H H 8.196 0.016 1 51 6 6 ILE HA H 3.952 0.007 1 52 6 6 ILE HB H 1.659 0.006 1 53 6 6 ILE HG12 H 0.971 0.006 2 54 6 6 ILE HG13 H 1.280 0.006 2 55 6 6 ILE HG2 H 0.626 0.016 1 56 6 6 ILE HD1 H 0.575 0.000 1 57 6 6 ILE C C 175.601 0.026 1 58 6 6 ILE CA C 62.102 0.008 1 59 6 6 ILE CB C 40.868 0.131 1 60 6 6 ILE CG1 C 28.822 0.029 1 61 6 6 ILE CG2 C 20.230 0.012 1 62 6 6 ILE CD1 C 15.281 0.029 1 63 6 6 ILE N N 120.677 0.064 1 64 7 7 VAL H H 7.991 0.010 1 65 7 7 VAL HA H 4.796 0.018 1 66 7 7 VAL HB H 1.383 0.007 1 67 7 7 VAL HG1 H 0.112 0.021 2 68 7 7 VAL HG2 H 0.177 0.016 2 69 7 7 VAL C C 178.192 0.018 1 70 7 7 VAL CA C 62.139 0.003 1 71 7 7 VAL CB C 35.371 0.009 1 72 7 7 VAL CG1 C 22.692 0.000 2 73 7 7 VAL CG2 C 23.455 0.000 2 74 7 7 VAL N N 124.995 0.056 1 75 8 8 ARG H H 8.955 0.012 1 76 8 8 ARG HA H 4.624 0.000 1 77 8 8 ARG HB2 H 1.369 0.013 2 78 8 8 ARG HB3 H 1.846 0.009 2 79 8 8 ARG HG2 H 1.200 0.000 2 80 8 8 ARG HG3 H 1.630 0.000 2 81 8 8 ARG HD2 H 3.061 0.000 2 82 8 8 ARG HD3 H 3.333 0.000 2 83 8 8 ARG C C 175.728 0.023 1 84 8 8 ARG CB C 36.598 0.009 1 85 8 8 ARG CG C 28.634 0.006 1 86 8 8 ARG CD C 44.922 0.025 1 87 8 8 ARG N N 125.467 0.053 1 88 9 9 LYS H H 8.399 0.009 1 89 9 9 LYS HA H 4.729 0.006 1 90 9 9 LYS HB2 H 1.453 0.004 2 91 9 9 LYS HB3 H 1.453 0.004 2 92 9 9 LYS HD2 H 1.076 0.008 2 93 9 9 LYS HD3 H 1.076 0.008 2 94 9 9 LYS HE2 H 2.761 0.010 2 95 9 9 LYS HE3 H 2.761 0.010 2 96 9 9 LYS C C 177.617 0.024 1 97 9 9 LYS CA C 57.619 0.054 1 98 9 9 LYS CB C 35.594 0.009 1 99 9 9 LYS CG C 27.082 0.006 1 100 9 9 LYS CD C 31.127 0.008 1 101 9 9 LYS CE C 43.876 0.025 1 102 9 9 LYS N N 118.467 0.056 1 103 10 10 VAL H H 8.169 0.007 1 104 10 10 VAL HA H 4.100 0.001 1 105 10 10 VAL HB H 1.718 0.004 1 106 10 10 VAL HG1 H 0.608 0.021 1 107 10 10 VAL HG2 H 0.693 0.016 1 108 10 10 VAL C C 176.041 0.008 1 109 10 10 VAL CA C 63.125 0.003 1 110 10 10 VAL CB C 34.234 0.359 1 111 10 10 VAL CG1 C 23.327 0.025 2 112 10 10 VAL N N 120.381 0.072 1 113 11 11 ASP H H 8.396 0.013 1 114 11 11 ASP HA H 4.595 0.003 1 115 11 11 ASP HB2 H 2.590 0.002 2 116 11 11 ASP HB3 H 3.194 0.009 2 117 11 11 ASP C C 178.917 0.008 1 118 11 11 ASP CA C 54.267 0.042 1 119 11 11 ASP CB C 42.427 0.250 1 120 11 11 ASP N N 126.016 0.049 1 121 12 12 GLU H H 9.266 0.013 1 122 12 12 GLU HA H 3.883 0.001 1 123 12 12 GLU HB2 H 1.863 0.013 2 124 12 12 GLU HB3 H 1.913 0.009 2 125 12 12 GLU HG2 H 2.096 0.004 2 126 12 12 GLU HG3 H 2.159 0.001 2 127 12 12 GLU C C 178.220 0.008 1 128 12 12 GLU CA C 60.473 0.069 1 129 12 12 GLU CB C 30.024 0.009 1 130 12 12 GLU CG C 37.573 0.006 1 131 12 12 GLU N N 114.998 0.055 1 132 13 13 LEU H H 8.113 0.000 1 133 13 13 LEU HA H 4.314 0.013 1 134 13 13 LEU HB2 H 1.305 0.026 2 135 13 13 LEU HB3 H 1.571 0.009 2 136 13 13 LEU HG H 1.336 0.000 1 137 13 13 LEU HD1 H 0.620 0.055 1 138 13 13 LEU HD2 H 0.620 0.000 1 139 13 13 LEU C C 177.806 0.055 1 140 13 13 LEU CA C 56.620 0.003 1 141 13 13 LEU CB C 43.605 0.009 1 142 13 13 LEU CG C 29.408 0.006 1 143 13 13 LEU CD1 C 25.247 0.000 2 144 13 13 LEU CD2 C 26.655 0.025 2 145 13 13 LEU N N 120.356 0.026 1 146 14 14 GLY H H 7.997 0.013 1 147 14 14 GLY HA2 H 3.044 0.023 2 148 14 14 GLY HA3 H 3.935 0.005 2 149 14 14 GLY CA C 47.529 0.096 1 150 14 14 GLY N N 106.417 0.170 1 151 15 15 ARG H H 8.292 0.023 1 152 15 15 ARG HA H 5.020 0.024 1 153 15 15 ARG HB2 H 1.053 0.009 2 154 15 15 ARG HB3 H 1.988 0.001 2 155 15 15 ARG HG2 H 1.194 0.006 2 156 15 15 ARG HG3 H 1.391 0.008 2 157 15 15 ARG HD2 H 2.491 0.005 2 158 15 15 ARG HD3 H 3.059 0.004 2 159 15 15 ARG C C 177.953 0.008 1 160 15 15 ARG CA C 56.102 0.025 1 161 15 15 ARG CB C 34.346 0.009 1 162 15 15 ARG CG C 28.542 0.056 1 163 15 15 ARG CD C 44.463 0.056 1 164 15 15 ARG N N 116.394 0.205 1 165 16 16 VAL H H 8.219 0.018 1 166 16 16 VAL HA H 4.370 0.000 1 167 16 16 VAL HB H 1.469 0.003 1 168 16 16 VAL HG1 H 0.505 0.021 1 169 16 16 VAL HG2 H 0.555 0.016 1 170 16 16 VAL C C 174.353 0.008 1 171 16 16 VAL CA C 60.436 0.003 1 172 16 16 VAL CB C 37.725 0.030 1 173 16 16 VAL CG1 C 22.110 0.000 2 174 16 16 VAL CG2 C 23.135 0.000 2 175 16 16 VAL N N 117.209 0.045 1 176 17 17 VAL H H 7.961 0.010 1 177 17 17 VAL HA H 3.583 0.006 1 178 17 17 VAL HB H 1.655 0.003 1 179 17 17 VAL HG1 H 0.607 0.045 1 180 17 17 VAL HG2 H 0.613 0.016 1 181 17 17 VAL C C 177.924 0.025 1 182 17 17 VAL CA C 63.233 0.054 1 183 17 17 VAL CB C 34.119 0.336 1 184 17 17 VAL CG1 C 23.364 0.000 2 185 17 17 VAL N N 124.578 0.077 1 186 18 18 ILE H H 8.404 0.010 1 187 18 18 ILE HA H 4.098 0.006 1 188 18 18 ILE HB H 1.708 0.003 1 189 18 18 ILE HG12 H 1.035 0.003 2 190 18 18 ILE HG13 H 1.252 0.003 2 191 18 18 ILE HG2 H 0.620 0.016 1 192 18 18 ILE HD1 H 0.407 0.002 1 193 18 18 ILE CA C 58.641 0.003 1 194 18 18 ILE CB C 38.504 0.009 1 195 18 18 ILE CG1 C 28.248 0.015 1 196 18 18 ILE CG2 C 19.621 0.000 1 197 18 18 ILE CD1 C 12.902 0.064 1 198 18 18 ILE N N 126.008 0.038 1 199 19 19 PRO HA H 4.259 0.006 1 200 19 19 PRO HB2 H 1.685 0.013 2 201 19 19 PRO HB3 H 2.487 0.009 2 202 19 19 PRO HG2 H 1.773 0.000 2 203 19 19 PRO HG3 H 1.773 0.000 2 204 19 19 PRO HD2 H 3.195 0.008 2 205 19 19 PRO HD3 H 3.195 0.008 2 206 19 19 PRO C C 179.197 0.008 1 207 19 19 PRO CA C 64.677 0.188 1 208 19 19 PRO CB C 34.538 0.373 1 209 19 19 PRO CG C 29.664 0.006 1 210 19 19 PRO CD C 52.775 0.008 1 211 20 20 ILE H H 8.838 0.010 1 212 20 20 ILE HA H 3.691 0.002 1 213 20 20 ILE HB H 1.700 0.002 1 214 20 20 ILE HG12 H 1.109 0.010 2 215 20 20 ILE HG2 H 0.784 0.016 1 216 20 20 ILE HD1 H 0.738 0.000 1 217 20 20 ILE C C 177.010 0.003 1 218 20 20 ILE CA C 65.256 0.003 1 219 20 20 ILE CB C 39.892 0.251 1 220 20 20 ILE CG1 C 31.604 0.000 1 221 20 20 ILE CG2 C 19.331 0.045 1 222 20 20 ILE CD1 C 15.937 0.000 1 223 20 20 ILE N N 125.945 0.074 1 224 21 21 GLU H H 9.698 0.014 1 225 21 21 GLU HA H 3.804 0.001 1 226 21 21 GLU HB2 H 1.786 0.003 2 227 21 21 GLU HB3 H 1.786 0.003 2 228 21 21 GLU HG2 H 2.076 0.000 2 229 21 21 GLU HG3 H 2.212 0.000 2 230 21 21 GLU C C 180.327 0.010 1 231 21 21 GLU CA C 62.019 0.003 1 232 21 21 GLU CB C 29.835 0.009 1 233 21 21 GLU CG C 38.354 0.006 1 234 21 21 GLU N N 120.414 0.054 1 235 22 22 LEU H H 7.009 0.017 1 236 22 22 LEU HA H 4.021 0.045 1 237 22 22 LEU HB2 H 1.210 0.013 2 238 22 22 LEU HB3 H 1.520 0.009 2 239 22 22 LEU HG H 1.459 0.000 1 240 22 22 LEU HD1 H 0.639 0.000 1 241 22 22 LEU HD2 H 0.644 0.000 1 242 22 22 LEU C C 179.725 0.007 1 243 22 22 LEU CA C 59.012 0.008 1 244 22 22 LEU CB C 42.850 0.040 1 245 22 22 LEU CG C 29.685 0.006 1 246 22 22 LEU CD1 C 25.247 0.010 2 247 22 22 LEU CD2 C 27.430 0.000 2 248 22 22 LEU N N 115.990 0.056 1 249 23 23 ARG H H 7.472 0.015 1 250 23 23 ARG HA H 3.550 0.014 1 251 23 23 ARG HB2 H 1.808 0.013 2 252 23 23 ARG HB3 H 2.040 0.055 2 253 23 23 ARG HG2 H 1.011 0.000 2 254 23 23 ARG HG3 H 1.447 0.000 2 255 23 23 ARG HD2 H 3.048 0.008 2 256 23 23 ARG HD3 H 3.048 0.008 2 257 23 23 ARG C C 179.793 0.008 1 258 23 23 ARG CA C 62.129 0.003 1 259 23 23 ARG CB C 31.005 0.009 1 260 23 23 ARG CG C 31.546 0.275 1 261 23 23 ARG CD C 45.462 0.008 1 262 23 23 ARG N N 116.451 0.055 1 263 24 24 ARG H H 8.576 0.013 1 264 24 24 ARG HA H 3.939 0.000 1 265 24 24 ARG HB2 H 1.686 0.003 2 266 24 24 ARG HB3 H 1.686 0.003 2 267 24 24 ARG HG2 H 1.442 0.045 2 268 24 24 ARG HG3 H 1.551 0.000 2 269 24 24 ARG HD2 H 2.960 0.008 2 270 24 24 ARG HD3 H 2.960 0.008 2 271 24 24 ARG C C 181.000 0.008 1 272 24 24 ARG CA C 60.620 0.003 1 273 24 24 ARG CB C 31.521 0.220 1 274 24 24 ARG CG C 29.391 0.006 1 275 24 24 ARG CD C 45.264 0.008 1 276 24 24 ARG N N 116.530 0.037 1 277 25 25 THR H H 7.467 0.011 1 278 25 25 THR HA H 3.811 0.000 1 279 25 25 THR HB H 4.064 0.002 1 280 25 25 THR HG2 H 1.107 0.000 2 281 25 25 THR C C 176.565 0.008 1 282 25 25 THR CA C 68.222 0.003 1 283 25 25 THR CB C 70.886 0.009 1 284 25 25 THR CG2 C 23.727 0.000 1 285 25 25 THR N N 114.160 0.023 1 286 26 26 LEU H H 7.273 0.017 1 287 26 26 LEU HA H 4.242 0.008 1 288 26 26 LEU HB2 H 1.448 0.003 2 289 26 26 LEU HB3 H 1.448 0.003 2 290 26 26 LEU HG H 1.465 0.000 1 291 26 26 LEU HD1 H 0.594 0.000 1 292 26 26 LEU HD2 H 0.594 0.000 1 293 26 26 LEU C C 178.101 0.011 1 294 26 26 LEU CA C 56.308 0.010 1 295 26 26 LEU CB C 44.584 0.009 1 296 26 26 LEU CG C 29.600 0.045 1 297 26 26 LEU CD1 C 24.991 0.000 2 298 26 26 LEU CD2 C 27.400 0.000 2 299 26 26 LEU N N 117.294 0.067 1 300 27 27 GLY H H 7.579 0.010 1 301 27 27 GLY HA2 H 3.763 0.000 2 302 27 27 GLY HA3 H 3.763 0.000 2 303 27 27 GLY C C 175.523 0.008 1 304 27 27 GLY CA C 48.898 0.094 1 305 27 27 GLY N N 108.526 0.034 1 306 28 28 ILE H H 8.068 0.016 1 307 28 28 ILE HA H 4.014 0.011 1 308 28 28 ILE HB H 1.374 0.003 1 309 28 28 ILE HG12 H 1.355 0.000 2 310 28 28 ILE HG13 H 1.355 0.000 2 311 28 28 ILE HG2 H 0.652 0.016 1 312 28 28 ILE HD1 H 0.607 0.000 1 313 28 28 ILE C C 175.500 0.008 1 314 28 28 ILE CA C 62.141 0.054 1 315 28 28 ILE CB C 40.301 0.182 1 316 28 28 ILE CG2 C 20.199 0.000 1 317 28 28 ILE CD1 C 15.998 0.045 1 318 28 28 ILE N N 118.574 0.067 1 319 29 29 ALA H H 9.353 0.017 1 320 29 29 ALA HA H 4.287 0.000 1 321 29 29 ALA HB H 1.212 0.009 2 322 29 29 ALA C C 178.265 0.006 1 323 29 29 ALA CA C 52.270 0.049 1 324 29 29 ALA CB C 22.989 0.234 1 325 29 29 ALA N N 108.518 7.236 1 326 30 30 GLU H H 8.462 0.010 1 327 30 30 GLU HA H 3.558 0.003 1 328 30 30 GLU HB2 H 1.725 0.013 2 329 30 30 GLU HB3 H 1.792 0.009 2 330 30 30 GLU HG2 H 1.973 0.000 2 331 30 30 GLU HG3 H 2.172 0.000 2 332 30 30 GLU C C 178.251 0.008 1 333 30 30 GLU CA C 60.552 0.003 1 334 30 30 GLU CB C 31.115 0.009 1 335 30 30 GLU CG C 38.306 0.006 1 336 30 30 GLU N N 118.315 0.038 1 337 31 31 LYS H H 8.092 0.011 1 338 31 31 LYS HA H 3.880 0.002 1 339 31 31 LYS HB2 H 1.837 0.013 2 340 31 31 LYS HB3 H 1.941 0.055 2 341 31 31 LYS HG2 H 1.482 0.000 2 342 31 31 LYS HG3 H 1.482 0.000 2 343 31 31 LYS HD2 H 1.193 0.008 2 344 31 31 LYS HD3 H 1.193 0.008 2 345 31 31 LYS HE2 H 2.794 0.055 2 346 31 31 LYS HE3 H 2.794 0.055 2 347 31 31 LYS C C 177.051 0.008 1 348 31 31 LYS CA C 59.337 0.029 1 349 31 31 LYS CB C 32.267 0.010 1 350 31 31 LYS CG C 27.359 0.006 1 351 31 31 LYS CD C 31.072 0.045 1 352 31 31 LYS CE C 44.067 0.000 1 353 31 31 LYS N N 114.502 0.046 1 354 32 32 ASP H H 7.652 0.011 1 355 32 32 ASP HA H 4.498 0.003 1 356 32 32 ASP HB2 H 2.344 0.010 2 357 32 32 ASP HB3 H 2.801 0.004 2 358 32 32 ASP C C 176.063 0.018 1 359 32 32 ASP CA C 57.189 0.003 1 360 32 32 ASP CB C 43.312 0.009 1 361 32 32 ASP N N 118.883 0.054 1 362 33 33 ALA H H 8.440 0.010 1 363 33 33 ALA HA H 4.492 0.000 1 364 33 33 ALA HB H 1.140 0.009 1 365 33 33 ALA C C 177.262 0.008 1 366 33 33 ALA CA C 52.702 0.045 1 367 33 33 ALA CB C 22.189 0.008 1 368 33 33 ALA N N 120.392 0.031 1 369 34 34 LEU H H 8.900 0.017 1 370 34 34 LEU HA H 4.875 0.000 1 371 34 34 LEU HB2 H 1.018 0.006 2 372 34 34 LEU HB3 H 1.448 0.009 2 373 34 34 LEU HG H 1.399 0.000 1 374 34 34 LEU HD1 H 0.482 0.000 1 375 34 34 LEU HD2 H 0.464 0.000 1 376 34 34 LEU C C 175.926 0.015 1 377 34 34 LEU CA C 54.498 0.003 1 378 34 34 LEU CB C 45.825 0.009 1 379 34 34 LEU CG C 28.671 0.045 1 380 34 34 LEU CD2 C 25.270 0.000 2 381 34 34 LEU N N 120.259 0.044 1 382 35 35 GLU H H 9.311 0.013 1 383 35 35 GLU HA H 4.611 0.001 1 384 35 35 GLU HB2 H 1.713 0.013 2 385 35 35 GLU HB3 H 1.848 0.009 2 386 35 35 GLU HG2 H 1.831 0.000 2 387 35 35 GLU HG3 H 1.831 0.000 2 388 35 35 GLU C C 176.474 0.013 1 389 35 35 GLU CA C 57.043 0.003 1 390 35 35 GLU CB C 33.411 0.009 1 391 35 35 GLU CG C 38.125 0.006 1 392 35 35 GLU N N 122.316 0.036 1 393 36 36 ILE H H 8.242 0.012 1 394 36 36 ILE HA H 4.979 0.006 1 395 36 36 ILE HB H 1.460 0.004 1 396 36 36 ILE HG2 H 0.562 0.003 1 397 36 36 ILE HD1 H 0.488 0.002 1 398 36 36 ILE C C 177.009 0.008 1 399 36 36 ILE CA C 62.406 0.045 1 400 36 36 ILE CB C 40.504 0.009 1 401 36 36 ILE CG2 C 19.367 0.041 1 402 36 36 ILE CD1 C 15.411 0.044 1 403 36 36 ILE N N 121.812 0.062 1 404 37 37 TYR H H 9.463 0.000 1 405 37 37 TYR HA H 4.909 0.000 1 406 37 37 TYR HB2 H 2.778 0.002 2 407 37 37 TYR HB3 H 2.778 0.002 2 408 37 37 TYR HD1 H 6.740 0.001 3 409 37 37 TYR HD2 H 6.740 0.001 3 410 37 37 TYR HE1 H 6.515 0.001 3 411 37 37 TYR HE2 H 6.515 0.001 3 412 37 37 TYR C C 174.500 0.008 1 413 37 37 TYR CA C 57.363 0.003 1 414 37 37 TYR CB C 42.828 0.054 1 415 37 37 TYR CD1 C 133.024 0.008 3 416 37 37 TYR CE1 C 117.887 0.000 3 417 37 37 TYR N N 126.167 0.000 1 418 38 38 VAL H H 8.558 0.013 1 419 38 38 VAL HA H 4.929 0.002 1 420 38 38 VAL HB H 1.822 0.010 1 421 38 38 VAL HG1 H 0.748 0.021 1 422 38 38 VAL HG2 H 0.750 0.010 1 423 38 38 VAL C C 176.078 0.008 1 424 38 38 VAL CA C 61.951 0.003 1 425 38 38 VAL CB C 36.583 0.367 1 426 38 38 VAL CG1 C 23.645 0.045 2 427 38 38 VAL N N 115.695 0.048 1 428 39 39 ASP H H 8.368 0.013 1 429 39 39 ASP HA H 4.606 0.005 1 430 39 39 ASP HB2 H 2.364 0.012 2 431 39 39 ASP HB3 H 2.364 0.012 2 432 39 39 ASP C C 176.575 0.015 1 433 39 39 ASP CA C 54.561 0.003 1 434 39 39 ASP CB C 45.047 0.009 1 435 39 39 ASP N N 124.167 0.054 1 436 40 40 ASP H H 8.690 0.015 1 437 40 40 ASP HA H 4.015 0.000 1 438 40 40 ASP HB2 H 2.487 0.004 2 439 40 40 ASP HB3 H 2.681 0.004 2 440 40 40 ASP C C 176.051 0.004 1 441 40 40 ASP CA C 57.781 0.003 1 442 40 40 ASP CB C 40.848 0.045 1 443 40 40 ASP N N 121.863 0.038 1 444 41 41 GLU H H 8.727 0.008 1 445 41 41 GLU HA H 3.960 0.165 1 446 41 41 GLU HB2 H 1.974 0.003 2 447 41 41 GLU HB3 H 1.974 0.003 2 448 41 41 GLU HG2 H 2.040 0.000 2 449 41 41 GLU HG3 H 2.040 0.000 2 450 41 41 GLU C C 175.414 0.008 1 451 41 41 GLU CA C 58.433 0.003 1 452 41 41 GLU CB C 30.982 0.054 1 453 41 41 GLU CG C 38.406 0.006 1 454 41 41 GLU N N 117.443 0.079 1 455 42 42 LYS H H 7.956 0.016 1 456 42 42 LYS HA H 4.602 0.010 1 457 42 42 LYS HB2 H 1.344 0.007 2 458 42 42 LYS HB3 H 1.709 0.001 2 459 42 42 LYS HD2 H 1.173 0.008 2 460 42 42 LYS HD3 H 1.173 0.008 2 461 42 42 LYS HE2 H 2.732 0.002 2 462 42 42 LYS HE3 H 2.732 0.002 2 463 42 42 LYS C C 175.798 0.007 1 464 42 42 LYS CA C 56.676 0.045 1 465 42 42 LYS CB C 35.761 0.009 1 466 42 42 LYS CG C 25.823 0.010 1 467 42 42 LYS CD C 31.232 0.008 1 468 42 42 LYS CE C 43.262 0.000 1 469 42 42 LYS N N 117.529 0.104 1 470 43 43 ILE H H 8.484 0.012 1 471 43 43 ILE HA H 4.250 0.045 1 472 43 43 ILE HB H 1.510 0.017 1 473 43 43 ILE HG2 H 0.556 0.016 1 474 43 43 ILE HD1 H 0.464 0.000 1 475 43 43 ILE C C 174.906 0.006 1 476 43 43 ILE CA C 62.615 0.003 1 477 43 43 ILE CB C 40.710 0.009 1 478 43 43 ILE CG2 C 20.004 0.000 1 479 43 43 ILE CD1 C 15.826 0.000 1 480 43 43 ILE N N 118.955 0.057 1 481 44 44 ILE H H 8.876 0.016 1 482 44 44 ILE HA H 4.651 0.000 1 483 44 44 ILE HB H 0.986 0.028 1 484 44 44 ILE HG12 H 0.811 0.000 2 485 44 44 ILE HG13 H 0.811 0.000 2 486 44 44 ILE HG2 H 0.486 0.016 1 487 44 44 ILE HD1 H 0.486 0.000 1 488 44 44 ILE C C 175.433 0.007 1 489 44 44 ILE CA C 60.538 0.010 1 490 44 44 ILE CB C 40.880 0.009 1 491 44 44 ILE CG1 C 32.529 0.054 1 492 44 44 ILE CG2 C 21.060 0.000 1 493 44 44 ILE CD1 C 16.766 0.000 1 494 44 44 ILE N N 126.804 0.066 1 495 45 45 LEU H H 9.302 0.014 1 496 45 45 LEU HA H 5.274 0.005 1 497 45 45 LEU HB2 H 1.164 0.045 2 498 45 45 LEU HB3 H 1.513 0.010 2 499 45 45 LEU HG H 1.399 0.000 1 500 45 45 LEU HD1 H 0.483 0.000 1 501 45 45 LEU HD2 H 0.496 0.010 1 502 45 45 LEU C C 176.826 0.008 1 503 45 45 LEU CA C 54.712 0.008 1 504 45 45 LEU CB C 45.857 0.009 1 505 45 45 LEU CG C 28.840 0.006 1 506 45 45 LEU CD1 C 28.113 0.000 2 507 45 45 LEU N N 123.431 0.072 1 508 46 46 LYS H H 8.505 0.014 1 509 46 46 LYS HA H 4.650 0.005 1 510 46 46 LYS HB2 H 1.605 0.035 2 511 46 46 LYS HB3 H 1.750 0.015 2 512 46 46 LYS HG2 H 1.200 0.000 2 513 46 46 LYS HG3 H 1.200 0.000 2 514 46 46 LYS HD2 H 1.358 0.008 2 515 46 46 LYS HD3 H 1.358 0.008 2 516 46 46 LYS HE2 H 2.696 0.002 2 517 46 46 LYS HE3 H 2.696 0.002 2 518 46 46 LYS C C 176.351 0.020 1 519 46 46 LYS CA C 55.798 0.003 1 520 46 46 LYS CB C 38.285 0.009 1 521 46 46 LYS CG C 26.150 0.010 1 522 46 46 LYS CD C 31.600 0.008 1 523 46 46 LYS CE C 43.473 0.000 1 524 46 46 LYS N N 117.715 0.064 1 525 47 47 LYS H H 9.120 0.011 1 526 47 47 LYS HA H 4.052 0.002 1 527 47 47 LYS HB2 H 1.459 0.013 2 528 47 47 LYS HB3 H 1.684 0.009 2 529 47 47 LYS HG2 H 1.361 0.000 2 530 47 47 LYS HG3 H 1.506 0.000 2 531 47 47 LYS HD2 H 1.155 0.008 2 532 47 47 LYS HD3 H 1.155 0.008 2 533 47 47 LYS HE2 H 2.804 0.002 2 534 47 47 LYS HE3 H 2.804 0.002 2 535 47 47 LYS C C 177.420 0.010 1 536 47 47 LYS CA C 60.518 0.003 1 537 47 47 LYS CB C 33.916 0.035 1 538 47 47 LYS CD C 31.517 0.008 1 539 47 47 LYS CE C 43.962 0.045 1 540 47 47 LYS N N 122.737 0.052 1 541 48 48 TYR H H 8.473 0.014 1 542 48 48 TYR HA H 4.437 0.004 1 543 48 48 TYR HB2 H 2.551 0.005 2 544 48 48 TYR HB3 H 2.551 0.005 2 545 48 48 TYR HD1 H 6.905 0.001 3 546 48 48 TYR HD2 H 6.905 0.001 3 547 48 48 TYR HE1 H 6.616 0.001 3 548 48 48 TYR HE2 H 6.616 0.001 3 549 48 48 TYR C C 175.356 0.012 1 550 48 48 TYR CA C 58.984 0.003 1 551 48 48 TYR CB C 40.865 0.055 1 552 48 48 TYR CD1 C 132.635 0.008 3 553 48 48 TYR CE1 C 117.885 0.054 3 554 48 48 TYR N N 126.090 0.042 1 555 49 49 LYS H H 7.951 0.010 1 556 49 49 LYS HA H 4.304 0.002 1 557 49 49 LYS HB2 H 1.361 0.006 2 558 49 49 LYS HB3 H 1.485 0.045 2 559 49 49 LYS HG2 H 1.469 0.007 2 560 49 49 LYS HG3 H 1.469 0.007 2 561 49 49 LYS HD2 H 1.111 0.012 2 562 49 49 LYS HD3 H 1.111 0.012 2 563 49 49 LYS HE2 H 2.778 0.002 2 564 49 49 LYS HE3 H 2.778 0.002 2 565 49 49 LYS C C 173.863 0.008 1 566 49 49 LYS CA C 54.516 0.052 1 567 49 49 LYS CB C 34.702 0.059 1 568 49 49 LYS CG C 30.642 0.021 1 569 49 49 LYS CD C 25.791 0.013 1 570 49 49 LYS N N 128.158 0.038 1 571 50 50 PRO HA H 3.950 0.001 1 572 50 50 PRO HB2 H 1.680 0.013 2 573 50 50 PRO HB3 H 1.984 0.009 2 574 50 50 PRO HG2 H 1.677 0.000 2 575 50 50 PRO HG3 H 1.677 0.000 2 576 50 50 PRO HD2 H 2.841 0.010 2 577 50 50 PRO HD3 H 3.266 0.000 2 578 50 50 PRO C C 177.493 0.008 1 579 50 50 PRO CA C 64.065 0.003 1 580 50 50 PRO CB C 33.518 0.006 1 581 50 50 PRO CG C 28.776 0.010 1 582 50 50 PRO CD C 52.024 0.054 1 583 51 51 ASN H H 8.259 0.010 1 584 51 51 ASN HA H 4.441 0.002 1 585 51 51 ASN HB2 H 2.618 0.006 2 586 51 51 ASN HB3 H 2.618 0.006 2 587 51 51 ASN C C 176.411 0.010 1 588 51 51 ASN CA C 54.430 0.003 1 589 51 51 ASN CB C 40.344 0.010 1 590 51 51 ASN N N 117.119 0.050 1 591 52 52 MET H H 8.165 0.009 1 592 52 52 MET HA H 4.361 0.004 1 593 52 52 MET HB2 H 1.831 0.013 2 594 52 52 MET HB3 H 1.941 0.009 2 595 52 52 MET HG2 H 2.346 0.045 2 596 52 52 MET HG3 H 2.346 0.045 2 597 52 52 MET CA C 57.337 0.087 1 598 52 52 MET CB C 33.896 0.033 1 599 52 52 MET CG C 33.889 0.006 1 600 52 52 MET N N 119.410 0.055 1 601 53 53 THR H H 8.040 0.007 1 602 53 53 THR HA H 4.156 0.000 1 603 53 53 THR HB H 4.059 0.045 1 604 53 53 THR HG2 H 1.004 0.000 2 605 53 53 THR CA C 63.675 0.003 1 606 53 53 THR CB C 71.362 0.009 1 607 53 53 THR CG2 C 23.620 0.000 1 608 53 53 THR N N 113.289 0.038 1 609 54 54 CYS H H 8.126 0.004 1 610 54 54 CYS HA H 4.340 0.002 1 611 54 54 CYS HB2 H 2.740 0.006 2 612 54 54 CYS HB3 H 2.740 0.006 2 613 54 54 CYS C C 175.375 0.005 1 614 54 54 CYS CA C 60.547 0.003 1 615 54 54 CYS CB C 29.932 0.009 1 616 54 54 CYS N N 119.670 0.049 1 617 55 55 GLN H H 8.280 0.012 1 618 55 55 GLN HA H 4.239 0.000 1 619 55 55 GLN HB2 H 1.855 0.045 2 620 55 55 GLN HB3 H 1.855 0.045 2 621 55 55 GLN HG2 H 2.171 0.000 2 622 55 55 GLN HG3 H 2.171 0.000 2 623 55 55 GLN C C 176.970 0.015 1 624 55 55 GLN CA C 57.672 0.003 1 625 55 55 GLN CB C 31.152 0.009 1 626 55 55 GLN CG C 35.712 0.054 1 627 55 55 GLN N N 121.546 0.076 1 628 56 56 VAL H H 8.076 0.006 1 629 56 56 VAL HA H 4.022 0.001 1 630 56 56 VAL HB H 1.912 0.008 1 631 56 56 VAL HG1 H 0.731 0.021 1 632 56 56 VAL HG2 H 0.724 0.016 1 633 56 56 VAL C C 177.414 0.006 1 634 56 56 VAL CA C 63.743 0.003 1 635 56 56 VAL CB C 34.264 0.417 1 636 56 56 VAL CG1 C 22.953 0.008 2 637 56 56 VAL N N 120.131 0.049 1 638 57 57 THR H H 8.037 0.009 1 639 57 57 THR HA H 4.059 0.011 1 640 57 57 THR HB H 4.181 0.008 1 641 57 57 THR HG2 H 1.000 0.000 2 642 57 57 THR C C 176.070 0.002 1 643 57 57 THR CA C 63.413 0.094 1 644 57 57 THR CB C 71.131 0.009 1 645 57 57 THR CG2 C 23.520 0.000 1 646 57 57 THR N N 115.804 0.034 1 647 58 58 GLY H H 8.174 0.010 1 648 58 58 GLY HA2 H 3.791 0.000 2 649 58 58 GLY HA3 H 3.791 0.000 2 650 58 58 GLY C C 174.936 0.005 1 651 58 58 GLY CA C 47.026 0.003 1 652 58 58 GLY N N 109.696 0.034 1 653 59 59 GLU H H 8.075 0.016 1 654 59 59 GLU HA H 4.154 0.000 1 655 59 59 GLU HB2 H 1.829 0.003 2 656 59 59 GLU HB3 H 1.829 0.003 2 657 59 59 GLU HG2 H 2.043 0.000 2 658 59 59 GLU HG3 H 2.043 0.000 2 659 59 59 GLU C C 177.654 0.008 1 660 59 59 GLU CA C 58.037 0.003 1 661 59 59 GLU CB C 31.396 0.009 1 662 59 59 GLU CG C 38.050 0.054 1 663 59 59 GLU N N 119.357 0.065 1 664 60 60 VAL H H 8.082 0.009 1 665 60 60 VAL HA H 3.999 0.011 1 666 60 60 VAL HB H 1.893 0.008 1 667 60 60 VAL HG1 H 0.711 0.021 1 668 60 60 VAL HG2 H 0.718 0.016 1 669 60 60 VAL C C 177.306 0.011 1 670 60 60 VAL CA C 63.714 0.003 1 671 60 60 VAL CB C 34.307 0.407 1 672 60 60 VAL CG1 C 22.464 0.000 2 673 60 60 VAL CG2 C 23.361 0.000 2 674 60 60 VAL N N 119.766 0.074 1 675 61 61 SER H H 8.229 0.009 1 676 61 61 SER HA H 4.302 0.004 1 677 61 61 SER HB2 H 3.665 0.003 2 678 61 61 SER HB3 H 3.665 0.003 2 679 61 61 SER C C 175.452 0.006 1 680 61 61 SER CA C 59.696 0.024 1 681 61 61 SER CB C 65.582 0.010 1 682 61 61 SER N N 118.038 0.032 1 683 62 62 ASP H H 8.160 0.011 1 684 62 62 ASP HA H 4.412 0.010 1 685 62 62 ASP HB2 H 2.513 0.006 2 686 62 62 ASP HB3 H 2.513 0.006 2 687 62 62 ASP C C 177.957 0.014 1 688 62 62 ASP CA C 56.221 0.003 1 689 62 62 ASP CB C 42.590 0.246 1 690 62 62 ASP N N 121.209 0.027 1 691 63 63 GLY H H 8.196 0.012 1 692 63 63 GLY HA2 H 3.729 0.001 2 693 63 63 GLY HA3 H 3.729 0.001 2 694 63 63 GLY C C 175.349 0.014 1 695 63 63 GLY CA C 47.499 0.003 1 696 63 63 GLY N N 107.591 0.024 1 697 64 64 ASN H H 8.109 0.014 1 698 64 64 ASN HA H 4.488 0.001 1 699 64 64 ASN HB2 H 2.557 0.002 2 700 64 64 ASN HB3 H 2.557 0.002 2 701 64 64 ASN C C 176.375 0.017 1 702 64 64 ASN CA C 55.128 0.003 1 703 64 64 ASN CB C 40.481 0.009 1 704 64 64 ASN N N 117.170 0.047 1 705 65 65 LEU H H 7.893 0.014 1 706 65 65 LEU HA H 4.077 0.010 1 707 65 65 LEU HB2 H 1.297 0.016 2 708 65 65 LEU HB3 H 1.297 0.016 2 709 65 65 LEU HG H 1.279 0.000 1 710 65 65 LEU HD1 H 0.631 0.043 1 711 65 65 LEU HD2 H 0.665 0.000 1 712 65 65 LEU C C 178.030 0.005 1 713 65 65 LEU CA C 57.247 0.003 1 714 65 65 LEU CB C 43.989 0.009 1 715 65 65 LEU CG C 28.749 0.054 1 716 65 65 LEU CD1 C 25.586 0.000 2 717 65 65 LEU CD2 C 26.881 0.000 2 718 65 65 LEU N N 120.683 0.038 1 719 66 66 PHE H H 7.990 0.014 1 720 66 66 PHE HA H 4.434 0.012 1 721 66 66 PHE HB2 H 2.832 0.023 2 722 66 66 PHE HB3 H 2.933 0.011 2 723 66 66 PHE HD1 H 7.103 0.009 3 724 66 66 PHE HD2 H 7.103 0.009 3 725 66 66 PHE HE1 H 7.181 0.010 3 726 66 66 PHE HE2 H 7.181 0.010 3 727 66 66 PHE HZ H 7.149 0.006 1 728 66 66 PHE C C 176.619 0.011 1 729 66 66 PHE CA C 59.441 0.003 1 730 66 66 PHE CB C 41.009 0.009 1 731 66 66 PHE CD1 C 131.376 0.008 3 732 66 66 PHE CE1 C 131.079 0.000 3 733 66 66 PHE CZ C 129.354 0.000 1 734 66 66 PHE N N 118.715 0.052 1 735 67 67 LEU H H 7.805 0.015 1 736 67 67 LEU HA H 4.152 0.002 1 737 67 67 LEU HB2 H 1.375 0.003 2 738 67 67 LEU HB3 H 1.375 0.003 2 739 67 67 LEU HG H 1.346 0.000 1 740 67 67 LEU HD1 H 0.626 0.000 1 741 67 67 LEU HD2 H 0.692 0.000 1 742 67 67 LEU C C 177.970 0.011 1 743 67 67 LEU CA C 56.553 0.065 1 744 67 67 LEU CB C 44.362 0.009 1 745 67 67 LEU CG C 28.760 0.006 1 746 67 67 LEU CD1 C 25.857 0.000 2 747 67 67 LEU CD2 C 26.745 0.000 2 748 67 67 LEU N N 121.812 0.031 1 749 68 68 ALA H H 8.011 0.012 1 750 68 68 ALA HA H 4.085 0.000 1 751 68 68 ALA HB H 1.196 0.010 1 752 68 68 ALA C C 178.787 0.007 1 753 68 68 ALA CA C 55.094 0.003 1 754 68 68 ALA CB C 21.225 0.009 1 755 68 68 ALA N N 123.262 0.022 1 756 69 69 GLU H H 8.197 0.013 1 757 69 69 GLU HA H 4.018 0.001 1 758 69 69 GLU HB2 H 1.846 0.003 2 759 69 69 GLU HB3 H 1.846 0.003 2 760 69 69 GLU HG2 H 2.062 0.000 2 761 69 69 GLU HG3 H 2.062 0.000 2 762 69 69 GLU C C 178.111 0.019 1 763 69 69 GLU CA C 58.638 0.010 1 764 69 69 GLU CB C 31.462 0.009 1 765 69 69 GLU CG C 38.180 0.006 1 766 69 69 GLU N N 118.105 0.015 1 767 70 70 GLY H H 8.164 0.010 1 768 70 70 GLY HA2 H 3.728 0.001 2 769 70 70 GLY HA3 H 3.728 0.001 2 770 70 70 GLY C C 175.024 0.026 1 771 70 70 GLY CA C 47.295 0.003 1 772 70 70 GLY N N 107.848 0.028 1 773 71 71 LYS H H 7.813 0.013 1 774 71 71 LYS HA H 4.154 0.005 1 775 71 71 LYS HB2 H 1.582 0.005 2 776 71 71 LYS HB3 H 1.582 0.005 2 777 71 71 LYS HG2 H 1.467 0.000 2 778 71 71 LYS HG3 H 1.467 0.000 2 779 71 71 LYS HD2 H 1.173 0.008 2 780 71 71 LYS HD3 H 1.173 0.008 2 781 71 71 LYS HE2 H 2.767 0.002 2 782 71 71 LYS HE3 H 2.767 0.002 2 783 71 71 LYS C C 177.139 0.037 1 784 71 71 LYS CA C 57.709 0.003 1 785 71 71 LYS CB C 34.849 0.009 1 786 71 71 LYS CG C 26.685 0.006 1 787 71 71 LYS CD C 30.851 0.008 1 788 71 71 LYS CE C 43.993 0.000 1 789 71 71 LYS N N 119.006 0.027 1 790 72 72 ILE H H 7.947 0.010 1 791 72 72 ILE HA H 3.994 0.000 1 792 72 72 ILE HB H 1.605 0.008 1 793 72 72 ILE HG12 H 1.265 0.000 2 794 72 72 ILE HG13 H 1.265 0.000 2 795 72 72 ILE HG2 H 0.927 0.016 1 796 72 72 ILE HD1 H 0.628 0.000 1 797 72 72 ILE C C 176.864 0.012 1 798 72 72 ILE CA C 62.611 0.003 1 799 72 72 ILE CB C 40.603 0.009 1 800 72 72 ILE CG1 C 29.220 0.000 1 801 72 72 ILE CG2 C 19.404 0.000 1 802 72 72 ILE CD1 C 14.860 0.010 1 803 72 72 ILE N N 120.752 0.044 1 804 73 73 ILE H H 8.135 0.011 1 805 73 73 ILE HA H 4.005 0.002 1 806 73 73 ILE HB H 1.623 0.004 1 807 73 73 ILE HG12 H 1.248 0.000 2 808 73 73 ILE HG13 H 1.248 0.000 2 809 73 73 ILE HG2 H 0.943 0.065 1 810 73 73 ILE HD1 H 0.642 0.000 1 811 73 73 ILE C C 176.909 0.069 1 812 73 73 ILE CA C 62.156 0.003 1 813 73 73 ILE CB C 40.412 0.009 1 814 73 73 ILE CG1 C 28.978 0.054 1 815 73 73 ILE CG2 C 19.464 0.000 1 816 73 73 ILE CD1 C 14.687 0.000 1 817 73 73 ILE N N 124.677 0.054 1 818 74 74 LEU H H 8.182 0.011 1 819 74 74 LEU HA H 4.279 0.010 1 820 74 74 LEU HB2 H 1.409 0.003 2 821 74 74 LEU HB3 H 1.409 0.003 2 822 74 74 LEU HG H 1.394 0.000 1 823 74 74 LEU HD1 H 0.703 0.011 1 824 74 74 LEU HD2 H 0.626 0.000 1 825 74 74 LEU C C 178.180 0.013 1 826 74 74 LEU CA C 56.380 0.003 1 827 74 74 LEU CB C 44.620 0.010 1 828 74 74 LEU CG C 28.729 0.006 1 829 74 74 LEU CD1 C 25.620 0.000 2 830 74 74 LEU CD2 C 26.867 0.000 2 831 74 74 LEU N N 125.621 0.050 1 832 75 75 SER H H 8.117 0.011 1 833 75 75 SER HA H 4.285 0.012 1 834 75 75 SER HB2 H 3.699 0.010 2 835 75 75 SER HB3 H 3.699 0.010 2 836 75 75 SER C C 175.667 0.002 1 837 75 75 SER CA C 59.288 0.167 1 838 75 75 SER CB C 65.677 0.009 1 839 75 75 SER N N 115.561 0.038 1 840 76 76 LYS H H 8.271 0.011 1 841 76 76 LYS HA H 4.119 0.002 1 842 76 76 LYS HB2 H 1.619 0.001 2 843 76 76 LYS HB3 H 1.619 0.001 2 844 76 76 LYS HG2 H 1.221 0.000 2 845 76 76 LYS HG3 H 1.221 0.000 2 846 76 76 LYS HD2 H 1.485 0.008 2 847 76 76 LYS HD3 H 1.485 0.008 2 848 76 76 LYS HE2 H 2.794 0.002 2 849 76 76 LYS HE3 H 2.794 0.002 2 850 76 76 LYS C C 177.782 0.016 1 851 76 76 LYS CA C 58.486 0.003 1 852 76 76 LYS CB C 34.587 0.009 1 853 76 76 LYS CG C 26.509 0.006 1 854 76 76 LYS CD C 30.991 0.008 1 855 76 76 LYS CE C 43.903 0.000 1 856 76 76 LYS N N 122.076 0.032 1 857 77 77 GLU H H 8.314 0.013 1 858 77 77 GLU HA H 4.064 0.002 1 859 77 77 GLU HB2 H 1.817 0.003 2 860 77 77 GLU HB3 H 1.817 0.003 2 861 77 77 GLU HG2 H 2.067 0.000 2 862 77 77 GLU HG3 H 2.067 0.000 2 863 77 77 GLU C C 178.254 0.014 1 864 77 77 GLU CA C 58.799 0.003 1 865 77 77 GLU CB C 31.423 0.009 1 866 77 77 GLU CG C 38.153 0.006 1 867 77 77 GLU N N 120.044 0.030 1 868 78 78 GLY H H 8.261 0.010 1 869 78 78 GLY HA2 H 3.756 0.002 2 870 78 78 GLY HA3 H 3.756 0.002 2 871 78 78 GLY C C 175.282 0.012 1 872 78 78 GLY CA C 47.347 0.010 1 873 78 78 GLY N N 108.919 0.029 1 874 79 79 ALA H H 7.920 0.014 1 875 79 79 ALA HA H 4.122 0.003 1 876 79 79 ALA HB H 1.204 0.010 2 877 79 79 ALA C C 178.978 0.004 1 878 79 79 ALA CA C 54.853 0.313 1 879 79 79 ALA CB C 21.253 0.009 1 880 79 79 ALA N N 122.234 0.048 1 881 80 80 GLU H H 8.277 0.021 1 882 80 80 GLU HA H 4.070 0.000 1 883 80 80 GLU HB2 H 1.835 0.003 2 884 80 80 GLU HB3 H 1.835 0.003 2 885 80 80 GLU HG2 H 1.995 0.000 2 886 80 80 GLU HG3 H 1.995 0.000 2 887 80 80 GLU C C 177.737 0.008 1 888 80 80 GLU CA C 58.904 0.003 1 889 80 80 GLU CB C 31.989 0.009 1 890 80 80 GLU N N 118.229 0.038 1 891 81 81 GLN H H 8.090 0.000 1 892 81 81 GLN HA H 4.124 0.000 1 893 81 81 GLN HB2 H 1.841 0.003 2 894 81 81 GLN HB3 H 1.841 0.003 2 895 81 81 GLN HG2 H 2.137 0.000 2 896 81 81 GLN HG3 H 2.137 0.000 2 897 81 81 GLN CB C 31.152 0.009 1 898 81 81 GLN CG C 35.809 0.006 1 899 81 81 GLN N N 119.468 0.000 1 900 82 82 ILE H H 7.954 0.009 1 901 82 82 ILE HA H 3.939 0.000 1 902 82 82 ILE HB H 1.663 0.011 1 903 82 82 ILE HG12 H 1.264 0.000 2 904 82 82 ILE HG13 H 1.264 0.000 2 905 82 82 ILE HG2 H 0.954 0.016 1 906 82 82 ILE HD1 H 0.656 0.000 1 907 82 82 ILE C C 177.351 0.010 1 908 82 82 ILE CA C 63.118 0.003 1 909 82 82 ILE CB C 40.311 0.009 1 910 82 82 ILE CG1 C 29.310 0.000 1 911 82 82 ILE CG2 C 19.540 0.000 1 912 82 82 ILE CD1 C 14.818 0.000 1 913 82 82 ILE N N 120.752 0.041 1 914 83 83 LEU H H 8.101 0.008 1 915 83 83 LEU HA H 4.135 0.023 1 916 83 83 LEU HB2 H 1.403 0.009 2 917 83 83 LEU HB3 H 1.403 0.009 2 918 83 83 LEU HG H 1.418 0.002 1 919 83 83 LEU HD1 H 0.674 0.000 1 920 83 83 LEU HD2 H 0.679 0.010 1 921 83 83 LEU C C 178.162 0.007 1 922 83 83 LEU CA C 56.907 0.003 1 923 83 83 LEU CB C 43.970 0.009 1 924 83 83 LEU CG C 28.973 0.009 1 925 83 83 LEU CD1 C 25.566 0.000 2 926 83 83 LEU CD2 C 26.396 0.000 2 927 83 83 LEU N N 124.304 0.065 1 928 84 84 ASN H H 8.176 0.009 1 929 84 84 ASN HA H 4.470 0.003 1 930 84 84 ASN HB2 H 2.597 0.007 2 931 84 84 ASN HB3 H 2.597 0.007 2 932 84 84 ASN C C 176.420 0.004 1 933 84 84 ASN CA C 55.103 0.126 1 934 84 84 ASN CB C 40.392 0.229 1 935 84 84 ASN N N 118.141 0.051 1 936 85 85 GLU H H 8.221 0.010 1 937 85 85 GLU HA H 4.080 0.002 1 938 85 85 GLU HB2 H 1.835 0.002 2 939 85 85 GLU HB3 H 1.835 0.002 2 940 85 85 GLU HG2 H 2.055 0.000 2 941 85 85 GLU HG3 H 2.055 0.000 2 942 85 85 GLU C C 177.614 0.010 1 943 85 85 GLU CA C 58.627 0.003 1 944 85 85 GLU CB C 31.571 0.009 1 945 85 85 GLU CG C 38.119 0.006 1 946 85 85 GLU N N 119.592 0.023 1 947 86 86 LEU H H 7.994 0.009 1 948 86 86 LEU HA H 4.136 0.002 1 949 86 86 LEU HB2 H 1.444 0.012 2 950 86 86 LEU HB3 H 1.444 0.012 2 951 86 86 LEU HG H 1.437 0.000 1 952 86 86 LEU HD1 H 0.670 0.000 1 953 86 86 LEU HD2 H 0.659 0.000 1 954 86 86 LEU C C 178.462 0.012 1 955 86 86 LEU CA C 57.156 0.149 1 956 86 86 LEU CB C 43.663 0.133 1 957 86 86 LEU CG C 28.864 0.006 1 958 86 86 LEU CD1 C 25.499 0.000 2 959 86 86 LEU CD2 C 26.804 0.000 2 960 86 86 LEU N N 120.672 0.039 1 961 87 87 GLN H H 8.023 0.010 1 962 87 87 GLN HA H 4.094 0.000 1 963 87 87 GLN HB2 H 1.826 0.003 2 964 87 87 GLN HB3 H 1.826 0.003 2 965 87 87 GLN HG2 H 2.159 0.000 2 966 87 87 GLN HG3 H 2.159 0.000 2 967 87 87 GLN C C 176.689 0.016 1 968 87 87 GLN N N 118.998 0.034 1 969 88 88 ASP H H 8.057 0.004 1 970 88 88 ASP HA H 4.351 0.005 1 971 88 88 ASP HB2 H 2.380 0.007 2 972 88 88 ASP HB3 H 2.380 0.007 2 973 88 88 ASP C C 176.884 0.008 1 974 88 88 ASP CA C 56.275 0.003 1 975 88 88 ASP CB C 42.456 0.009 1 976 88 88 ASP N N 119.332 0.039 1 977 89 89 TYR H H 7.841 0.012 1 978 89 89 TYR HA H 4.329 0.004 1 979 89 89 TYR HB2 H 2.800 0.001 2 980 89 89 TYR HB3 H 2.800 0.001 2 981 89 89 TYR HD1 H 6.950 0.008 3 982 89 89 TYR HD2 H 6.950 0.008 3 983 89 89 TYR HE1 H 6.678 0.002 3 984 89 89 TYR HE2 H 6.678 0.002 3 985 89 89 TYR C C 176.448 0.005 1 986 89 89 TYR CA C 59.803 0.003 1 987 89 89 TYR CB C 40.505 0.009 1 988 89 89 TYR CD1 C 132.794 0.008 3 989 89 89 TYR CE1 C 117.874 0.000 3 990 89 89 TYR N N 118.791 0.025 1 991 90 90 ILE H H 7.693 0.012 1 992 90 90 ILE HA H 3.872 0.000 1 993 90 90 ILE HB H 1.578 0.010 1 994 90 90 ILE HG12 H 1.213 0.000 2 995 90 90 ILE HG13 H 1.213 0.000 2 996 90 90 ILE HG2 H 0.910 0.016 1 997 90 90 ILE HD1 H 0.626 0.000 1 998 90 90 ILE C C 176.801 0.012 1 999 90 90 ILE CA C 62.469 0.003 1 1000 90 90 ILE CB C 40.877 0.009 1 1001 90 90 ILE CG1 C 29.297 0.000 1 1002 90 90 ILE CG2 C 19.348 0.000 1 1003 90 90 ILE CD1 C 14.850 0.000 1 1004 90 90 ILE N N 121.938 0.134 1 1005 91 91 GLU H H 8.196 0.009 1 1006 91 91 GLU HA H 4.078 0.000 1 1007 91 91 GLU HB2 H 1.820 0.003 2 1008 91 91 GLU HB3 H 1.820 0.003 2 1009 91 91 GLU HG2 H 2.076 0.000 2 1010 91 91 GLU HG3 H 2.076 0.000 2 1011 91 91 GLU C C 177.603 0.004 1 1012 91 91 GLU CA C 58.319 0.003 1 1013 91 91 GLU CB C 31.859 0.009 1 1014 91 91 GLU CG C 38.082 0.006 1 1015 91 91 GLU N N 123.607 0.067 1 1016 92 92 THR H H 7.914 0.010 1 1017 92 92 THR HA H 4.089 0.000 1 1018 92 92 THR HB H 4.092 0.009 1 1019 92 92 THR HG2 H 1.001 0.126 2 1020 92 92 THR C C 175.246 0.006 1 1021 92 92 THR CA C 63.244 0.003 1 1022 92 92 THR CB C 71.174 0.009 1 1023 92 92 THR CG2 C 23.584 0.000 1 1024 92 92 THR N N 114.348 0.091 1 1025 93 93 ALA H H 8.104 0.010 1 1026 93 93 ALA HA H 4.148 0.126 1 1027 93 93 ALA HB H 1.185 0.009 2 1028 93 93 ALA C C 177.690 0.009 1 1029 93 93 ALA CA C 54.503 0.087 1 1030 93 93 ALA CB C 21.060 0.009 1 1031 93 93 ALA N N 126.011 0.026 1 1032 94 94 LYS H H 7.699 0.007 1 1033 94 94 LYS HA H 3.987 0.004 1 1034 94 94 LYS HE2 H 2.811 0.011 2 1035 94 94 LYS HE3 H 2.811 0.011 2 1036 94 94 LYS C C 182.452 0.008 1 1037 94 94 LYS CA C 59.307 0.074 1 1038 94 94 LYS CB C 35.689 0.009 1 1039 94 94 LYS N N 124.944 0.028 1 stop_ save_