data_19023 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure and sigma factor interactions of Mycobacterium tuberculosis RNA polymerase binding protein A ; _BMRB_accession_number 19023 _BMRB_flat_file_name bmr19023.str _Entry_type original _Submission_date 2013-02-11 _Accession_date 2013-02-11 _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 Bortoluzzi Alessio . . 2 Muskett Frederick W. . 3 Waters Lorna C. . 4 Adiss Philip W. . 5 Rieck Barbara . . 6 Munder Thomas . . 7 Schleier Susanne . . 8 Forti Francesca . . 9 Ghisotti Daniela . . 10 Carr Mark D. . 11 O'Hare Helen M . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 415 "13C chemical shifts" 252 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-06-21 update BMRB 'update entry citation' 2013-04-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural characterization of Mycobacterium tuberculosis RNA polymerase binding protein A (RbpA) and its interactions with sigma factors' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23548911 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bortoluzzi Alessio . . 2 Muskett Frederick W. . 3 Waters Lorna C. . 4 Adiss Philip W. . 5 Rieck Barbara . . 6 Munder Thomas . . 7 Schleier Susanne . . 8 Forti Francesca . . 9 Ghisotti Daniela . . 10 Carr Mark D. . 11 O'Hare Helen M . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 288 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14438 _Page_last 14450 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RNA polymerase binding protein A (RbpA)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RNA polymerase binding protein A (RbpA)' $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 9026.145 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; SMADRVLRGSRLGAVSYETD RNHDLAPRQIARYRTDNGEE FEVPFADDAEIPGTWLCRNG MEGTLIEGDLPEPKKVKPPR ; loop_ _Residue_seq_code _Residue_label 1 SER 2 MET 3 ALA 4 ASP 5 ARG 6 VAL 7 LEU 8 ARG 9 GLY 10 SER 11 ARG 12 LEU 13 GLY 14 ALA 15 VAL 16 SER 17 TYR 18 GLU 19 THR 20 ASP 21 ARG 22 ASN 23 HIS 24 ASP 25 LEU 26 ALA 27 PRO 28 ARG 29 GLN 30 ILE 31 ALA 32 ARG 33 TYR 34 ARG 35 THR 36 ASP 37 ASN 38 GLY 39 GLU 40 GLU 41 PHE 42 GLU 43 VAL 44 PRO 45 PHE 46 ALA 47 ASP 48 ASP 49 ALA 50 GLU 51 ILE 52 PRO 53 GLY 54 THR 55 TRP 56 LEU 57 CYS 58 ARG 59 ASN 60 GLY 61 MET 62 GLU 63 GLY 64 THR 65 LEU 66 ILE 67 GLU 68 GLY 69 ASP 70 LEU 71 PRO 72 GLU 73 PRO 74 LYS 75 LYS 76 VAL 77 LYS 78 PRO 79 PRO 80 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 19149 RbpA 57.50 46 100.00 100.00 1.38e-24 PDB 2M4V "Mycobacterium Tuberculosis Rna Polymerase Binding Protein A (rbpa) And Its Interactions With Sigma Factors" 100.00 80 100.00 100.00 8.22e-51 PDB 2M6P "The Actinobacterial Transcription Factor Rbpa Binds To The Principal Sigma Subunit Of Rna Polymerase" 57.50 46 100.00 100.00 1.38e-24 PDB 4X8K "Mycobacterium Tuberculosis Rbpa-sid In Complex With Sigmaa Domain 2" 71.25 89 100.00 100.00 4.13e-33 DBJ BAH26349 "hypothetical protein JTY_2064 [Mycobacterium bovis BCG str. Tokyo 172]" 98.75 111 100.00 100.00 3.74e-50 DBJ BAL66056 "hypothetical protein ERDMAN_2263 [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 82.50 98 98.48 100.00 3.39e-40 DBJ BAN31760 "hypothetical protein MAH_2686 [Mycobacterium avium subsp. hominissuis TH135]" 98.75 111 98.73 100.00 1.32e-49 DBJ BAQ06108 "hypothetical protein KURONO_2312 [Mycobacterium tuberculosis str. Kurono]" 82.50 98 98.48 100.00 3.39e-40 DBJ GAA45755 "hypothetical protein NCGM2209_2382 [Mycobacterium tuberculosis NCGM2209]" 82.50 98 98.48 100.00 3.39e-40 EMBL CAB11301 "hypothetical protein MLCB2052.03c [Mycobacterium leprae]" 98.75 113 97.47 98.73 1.79e-48 EMBL CAC30389 "conserved hypothetical protein [Mycobacterium leprae]" 98.75 111 97.47 98.73 1.40e-48 EMBL CAL72057 "Conserved hypothetical protein [Mycobacterium bovis BCG str. Pasteur 1173P2]" 98.75 111 100.00 100.00 3.74e-50 EMBL CAR71533 "conserved hypothetical protein [Mycobacterium leprae Br4923]" 98.75 111 97.47 98.73 1.40e-48 EMBL CCC27135 "conserved hypothetical protein [Mycobacterium africanum GM041182]" 98.75 111 100.00 100.00 3.74e-50 GB AAK46389 "conserved hypothetical protein [Mycobacterium tuberculosis CDC1551]" 98.75 111 100.00 100.00 3.74e-50 GB AAS04115 "hypothetical protein MAP_1798 [Mycobacterium avium subsp. paratuberculosis K-10]" 98.75 111 98.73 100.00 1.32e-49 GB ABK68564 "conserved hypothetical protein [Mycobacterium avium 104]" 82.50 98 96.97 100.00 1.32e-39 GB ABQ73825 "hypothetical protein MRA_2065 [Mycobacterium tuberculosis H37Ra]" 98.75 111 100.00 100.00 3.74e-50 GB ABR06418 "conserved hypothetical protein [Mycobacterium tuberculosis F11]" 98.75 111 100.00 100.00 3.74e-50 REF NP_216566 "RNA polymerase-binding protein RbpA [Mycobacterium tuberculosis H37Rv]" 98.75 111 100.00 100.00 3.74e-50 REF NP_302017 "hypothetical protein ML1439 [Mycobacterium leprae TN]" 98.75 111 97.47 98.73 1.40e-48 REF NP_855726 "hypothetical protein Mb2076 [Mycobacterium bovis AF2122/97]" 98.75 111 100.00 100.00 3.74e-50 REF WP_003410601 "MULTISPECIES: RNA polymerase-binding protein RbpA [Mycobacterium]" 98.75 111 100.00 100.00 3.74e-50 REF WP_003872122 "MULTISPECIES: RNA polymerase-binding protein RbpA [Mycobacterium avium complex (MAC)]" 98.75 111 98.73 100.00 1.32e-49 SP P9WHJ4 "RecName: Full=RNA polymerase-binding protein RbpA" 98.75 111 100.00 100.00 3.74e-50 SP P9WHJ5 "RecName: Full=RNA polymerase-binding protein RbpA" 98.75 111 100.00 100.00 3.74e-50 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis 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 . pET-43.1a(+) 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.30 0.35 [U-15N] 'potassium chloride' 100 mM . . 'natural abundance' 'potassium phosphate' 25 mM . . 'natural abundance' DTT 0.5 mM . . 'natural abundance' EDTA 0.5 mM . . 'natural abundance' 'sodium azide' 0.02 '% w/v' . . 'natural abundance' TCEP 0.5 mM . . 'natural abundance' 'AEBSF protease inhibitor' 0.2 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.30 0.35 '[U-13C; U-15N]-His-Phe-Tyr-Trp' 'potassium chloride' 100 mM . . 'natural abundance' 'potassium phosphate' 25 mM . . 'natural abundance' DTT 0.5 mM . . 'natural abundance' EDTA 0.5 mM . . 'natural abundance' 'sodium azide' 0.02 '% w/v' . . 'natural abundance' TCEP 0.5 mM . . 'natural abundance' 'AEBSF protease inhibitor' 0.2 mM . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.30 0.35 [U-15N] 'potassium chloride' 100 mM . . 'natural abundance' 'potassium phosphate' 25 mM . . 'natural abundance' DTT 0.5 mM . . 'natural abundance' EDTA 0.5 mM . . 'natural abundance' 'sodium azide' 0.02 '% w/v' . . 'natural abundance' TCEP 0.5 mM . . 'natural abundance' 'AEBSF protease inhibitor' 0.2 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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_ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 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' 0.1 . M pH 6.5 . pH pressure 1 . atm temperature 308 . 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-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNCACB' '3D HNCO' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RNA polymerase binding protein A (RbpA)' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 MET C C 176.340 0.400 1 2 2 2 MET CA C 56.327 0.400 1 3 3 3 ALA H H 8.326 0.020 1 4 3 3 ALA HA H 4.281 0.020 1 5 3 3 ALA HB H 1.400 0.020 1 6 3 3 ALA CA C 53.025 0.400 1 7 3 3 ALA CB C 19.086 0.400 1 8 3 3 ALA N N 124.076 0.400 1 9 4 4 ASP H H 8.049 0.020 1 10 4 4 ASP HA H 4.549 0.020 1 11 4 4 ASP HB2 H 2.696 0.020 2 12 4 4 ASP HB3 H 2.696 0.020 2 13 4 4 ASP C C 176.499 0.400 1 14 4 4 ASP CA C 54.797 0.400 1 15 4 4 ASP CB C 41.188 0.400 1 16 4 4 ASP N N 118.673 0.400 1 17 5 5 ARG H H 8.058 0.020 1 18 5 5 ARG HA H 4.308 0.020 1 19 5 5 ARG HB2 H 1.857 0.020 2 20 5 5 ARG HB3 H 1.662 0.020 2 21 5 5 ARG HD2 H 3.223 0.020 2 22 5 5 ARG HD3 H 3.223 0.020 2 23 5 5 ARG C C 176.469 0.400 1 24 5 5 ARG CA C 56.584 0.400 1 25 5 5 ARG CB C 30.752 0.400 1 26 5 5 ARG N N 120.383 0.400 1 27 6 6 VAL H H 8.020 0.020 1 28 6 6 VAL HA H 4.059 0.020 1 29 6 6 VAL HB H 2.084 0.020 1 30 6 6 VAL HG1 H 0.953 0.020 2 31 6 6 VAL HG2 H 0.925 0.020 2 32 6 6 VAL C C 176.285 0.400 1 33 6 6 VAL CA C 62.747 0.400 1 34 6 6 VAL CB C 32.600 0.400 1 35 6 6 VAL CG1 C 21.103 0.400 1 36 6 6 VAL CG2 C 21.081 0.400 1 37 6 6 VAL N N 120.669 0.400 1 38 7 7 LEU H H 8.235 0.020 1 39 7 7 LEU HA H 4.362 0.020 1 40 7 7 LEU HB2 H 1.626 0.020 2 41 7 7 LEU HB3 H 1.579 0.020 2 42 7 7 LEU HG H 1.671 0.020 1 43 7 7 LEU HD1 H 0.931 0.020 2 44 7 7 LEU HD2 H 0.873 0.020 2 45 7 7 LEU C C 177.360 0.400 1 46 7 7 LEU CA C 55.196 0.400 1 47 7 7 LEU CB C 42.304 0.400 1 48 7 7 LEU N N 125.547 0.400 1 49 8 8 ARG H H 8.280 0.020 1 50 8 8 ARG HA H 4.345 0.020 1 51 8 8 ARG HB2 H 1.813 0.020 2 52 8 8 ARG HB3 H 1.813 0.020 2 53 8 8 ARG HG2 H 1.655 0.020 2 54 8 8 ARG HG3 H 1.655 0.020 2 55 8 8 ARG HD2 H 3.207 0.020 2 56 8 8 ARG HD3 H 3.207 0.020 2 57 8 8 ARG C C 177.802 0.400 1 58 8 8 ARG CA C 56.374 0.400 1 59 8 8 ARG CB C 30.841 0.400 1 60 8 8 ARG N N 121.734 0.400 1 61 9 9 GLY H H 8.354 0.020 1 62 9 9 GLY C C 174.225 0.400 1 63 9 9 GLY CA C 45.347 0.400 1 64 9 9 GLY N N 109.647 0.400 1 65 10 10 SER H H 8.185 0.020 1 66 10 10 SER HA H 4.475 0.020 1 67 10 10 SER HB2 H 3.891 0.020 2 68 10 10 SER HB3 H 3.891 0.020 2 69 10 10 SER C C 174.691 0.400 1 70 10 10 SER CA C 58.446 0.400 1 71 10 10 SER CB C 64.049 0.400 1 72 10 10 SER N N 115.620 0.400 1 73 11 11 ARG H H 8.386 0.020 1 74 11 11 ARG HA H 4.383 0.020 1 75 11 11 ARG HB2 H 1.904 0.020 2 76 11 11 ARG HB3 H 1.816 0.020 2 77 11 11 ARG C C 176.278 0.400 1 78 11 11 ARG CA C 56.181 0.400 1 79 11 11 ARG CB C 30.590 0.400 1 80 11 11 ARG N N 122.715 0.400 1 81 12 12 LEU H H 8.217 0.020 1 82 12 12 LEU HA H 4.371 0.020 1 83 12 12 LEU HB2 H 1.646 0.020 2 84 12 12 LEU HB3 H 1.646 0.020 2 85 12 12 LEU HD2 H 0.909 0.020 2 86 12 12 LEU C C 176.823 0.400 1 87 12 12 LEU CA C 55.429 0.400 1 88 12 12 LEU CB C 42.347 0.400 1 89 12 12 LEU N N 122.775 0.400 1 90 13 13 GLY H H 8.338 0.020 1 91 13 13 GLY HA2 H 3.961 0.020 2 92 13 13 GLY HA3 H 3.961 0.020 2 93 13 13 GLY C C 173.740 0.400 1 94 13 13 GLY CA C 45.250 0.400 1 95 13 13 GLY N N 109.772 0.400 1 96 14 14 ALA H H 8.047 0.020 1 97 14 14 ALA HA H 4.376 0.020 1 98 14 14 ALA HB H 1.382 0.020 1 99 14 14 ALA C C 177.684 0.400 1 100 14 14 ALA CA C 52.454 0.400 1 101 14 14 ALA CB C 19.439 0.400 1 102 14 14 ALA N N 123.692 0.400 1 103 15 15 VAL H H 8.042 0.020 1 104 15 15 VAL HA H 4.138 0.020 1 105 15 15 VAL HB H 2.021 0.020 1 106 15 15 VAL HG1 H 0.889 0.020 2 107 15 15 VAL HG2 H 0.835 0.020 2 108 15 15 VAL C C 175.925 0.400 1 109 15 15 VAL CA C 62.021 0.400 1 110 15 15 VAL CB C 33.019 0.400 1 111 15 15 VAL CG1 C 20.632 0.400 1 112 15 15 VAL CG2 C 21.050 0.400 1 113 15 15 VAL N N 118.835 0.400 1 114 16 16 SER H H 8.219 0.020 1 115 16 16 SER HA H 4.475 0.020 1 116 16 16 SER HB2 H 3.807 0.020 2 117 16 16 SER HB3 H 3.807 0.020 2 118 16 16 SER C C 174.069 0.400 1 119 16 16 SER CA C 57.828 0.400 1 120 16 16 SER CB C 64.013 0.400 1 121 16 16 SER N N 118.794 0.400 1 122 17 17 TYR H H 8.199 0.020 1 123 17 17 TYR HA H 4.652 0.020 1 124 17 17 TYR HB2 H 3.115 0.020 2 125 17 17 TYR HB3 H 2.939 0.020 2 126 17 17 TYR HD1 H 7.126 0.020 1 127 17 17 TYR HD2 H 7.126 0.020 1 128 17 17 TYR HE1 H 6.821 0.020 1 129 17 17 TYR HE2 H 6.821 0.020 1 130 17 17 TYR N N 122.260 0.400 1 131 18 18 GLU H H 8.383 0.020 1 132 18 18 GLU HA H 4.327 0.020 1 133 18 18 GLU HB2 H 2.075 0.020 2 134 18 18 GLU HB3 H 1.953 0.020 2 135 18 18 GLU HG2 H 2.258 0.020 2 136 18 18 GLU HG3 H 2.258 0.020 2 137 18 18 GLU C C 176.661 0.400 1 138 18 18 GLU CA C 56.717 0.400 1 139 18 18 GLU CB C 30.423 0.400 1 140 18 18 GLU CG C 36.548 0.400 1 141 18 18 GLU N N 121.782 0.400 1 142 19 19 THR H H 8.079 0.020 1 143 19 19 THR HA H 4.325 0.020 1 144 19 19 THR HB H 4.257 0.020 1 145 19 19 THR HG2 H 1.217 0.020 1 146 19 19 THR C C 174.397 0.400 1 147 19 19 THR CA C 62.085 0.400 1 148 19 19 THR CB C 69.671 0.400 1 149 19 19 THR CG2 C 21.559 0.400 1 150 19 19 THR N N 114.132 0.400 1 151 20 20 ASP H H 8.321 0.020 1 152 20 20 ASP HA H 4.628 0.020 1 153 20 20 ASP HB2 H 2.720 0.020 2 154 20 20 ASP HB3 H 2.720 0.020 2 155 20 20 ASP C C 176.376 0.400 1 156 20 20 ASP CA C 54.433 0.400 1 157 20 20 ASP CB C 41.196 0.400 1 158 20 20 ASP N N 122.401 0.400 1 159 21 21 ARG H H 8.189 0.020 1 160 21 21 ARG HA H 4.299 0.020 1 161 21 21 ARG HB2 H 1.860 0.020 2 162 21 21 ARG HB3 H 1.744 0.020 2 163 21 21 ARG HG2 H 1.603 0.020 2 164 21 21 ARG HG3 H 1.603 0.020 2 165 21 21 ARG HD2 H 3.193 0.020 2 166 21 21 ARG HD3 H 3.193 0.020 2 167 21 21 ARG C C 176.202 0.400 1 168 21 21 ARG CA C 56.330 0.400 1 169 21 21 ARG CB C 30.620 0.400 1 170 21 21 ARG CG C 26.923 0.400 1 171 21 21 ARG N N 121.010 0.400 1 172 22 22 ASN H H 8.373 0.020 1 173 22 22 ASN HA H 4.665 0.020 1 174 22 22 ASN HB2 H 2.788 0.020 2 175 22 22 ASN HB3 H 2.752 0.020 2 176 22 22 ASN HD21 H 7.644 0.020 2 177 22 22 ASN HD22 H 6.904 0.020 2 178 22 22 ASN CA C 53.427 0.400 1 179 22 22 ASN CB C 38.740 0.400 1 180 22 22 ASN N N 118.684 0.400 1 181 22 22 ASN ND2 N 112.982 0.400 1 182 24 24 ASP H H 8.309 0.020 1 183 24 24 ASP HA H 4.579 0.020 1 184 24 24 ASP HB2 H 2.709 0.020 2 185 24 24 ASP HB3 H 2.612 0.020 2 186 24 24 ASP C C 176.115 0.400 1 187 24 24 ASP CA C 54.648 0.400 1 188 24 24 ASP CB C 41.104 0.400 1 189 24 24 ASP N N 120.787 0.400 1 190 25 25 LEU H H 8.070 0.020 1 191 25 25 LEU HA H 4.347 0.020 1 192 25 25 LEU HB2 H 1.627 0.020 2 193 25 25 LEU HB3 H 1.627 0.020 2 194 25 25 LEU HG H 1.633 0.020 1 195 25 25 LEU HD1 H 0.929 0.020 2 196 25 25 LEU HD2 H 0.870 0.020 2 197 25 25 LEU C C 176.751 0.400 1 198 25 25 LEU CA C 54.849 0.400 1 199 25 25 LEU CB C 42.389 0.400 1 200 25 25 LEU CG C 27.006 0.400 1 201 25 25 LEU CD2 C 23.401 0.400 1 202 25 25 LEU N N 121.597 0.400 1 203 26 26 ALA H H 8.084 0.020 1 204 26 26 ALA HA H 4.580 0.020 1 205 26 26 ALA HB H 1.370 0.020 1 206 26 26 ALA CA C 50.520 0.400 1 207 26 26 ALA CB C 18.271 0.400 1 208 26 26 ALA N N 125.667 0.400 1 209 27 27 PRO HA H 4.445 0.020 1 210 27 27 PRO HB2 H 2.256 0.020 2 211 27 27 PRO HB3 H 1.920 0.020 2 212 27 27 PRO HG2 H 2.030 0.020 2 213 27 27 PRO HG3 H 2.030 0.020 2 214 27 27 PRO HD2 H 3.833 0.020 2 215 27 27 PRO HD3 H 3.645 0.020 2 216 27 27 PRO C C 176.611 0.400 1 217 27 27 PRO CA C 63.123 0.400 1 218 27 27 PRO CB C 32.032 0.400 1 219 27 27 PRO CG C 27.383 0.400 1 220 27 27 PRO CD C 50.588 0.400 1 221 28 28 ARG H H 8.304 0.020 1 222 28 28 ARG HA H 4.590 0.020 1 223 28 28 ARG HB2 H 1.839 0.020 2 224 28 28 ARG HB3 H 1.757 0.020 2 225 28 28 ARG HG2 H 1.664 0.020 2 226 28 28 ARG HG3 H 1.664 0.020 2 227 28 28 ARG HD2 H 3.093 0.020 2 228 28 28 ARG HD3 H 3.093 0.020 2 229 28 28 ARG C C 176.078 0.400 1 230 28 28 ARG CA C 55.478 0.400 1 231 28 28 ARG CB C 32.064 0.400 1 232 28 28 ARG CG C 26.888 0.400 1 233 28 28 ARG N N 120.415 0.400 1 234 29 29 GLN H H 8.740 0.020 1 235 29 29 GLN HA H 4.607 0.020 1 236 29 29 GLN HB2 H 2.038 0.020 2 237 29 29 GLN HB3 H 2.038 0.020 2 238 29 29 GLN HG2 H 2.266 0.020 2 239 29 29 GLN HG3 H 2.266 0.020 2 240 29 29 GLN HE21 H 7.488 0.020 2 241 29 29 GLN HE22 H 6.969 0.020 2 242 29 29 GLN C C 174.364 0.400 1 243 29 29 GLN CA C 54.864 0.400 1 244 29 29 GLN CB C 31.310 0.400 1 245 29 29 GLN CG C 34.440 0.400 1 246 29 29 GLN N N 119.910 0.400 1 247 29 29 GLN NE2 N 111.883 0.400 1 248 30 30 ILE H H 8.423 0.020 1 249 30 30 ILE HA H 4.607 0.020 1 250 30 30 ILE HB H 1.802 0.020 1 251 30 30 ILE HG12 H 1.405 0.020 2 252 30 30 ILE HG13 H 1.156 0.020 2 253 30 30 ILE HG2 H 0.727 0.020 1 254 30 30 ILE HD1 H 0.720 0.020 1 255 30 30 ILE C C 175.085 0.400 1 256 30 30 ILE CA C 59.582 0.400 1 257 30 30 ILE CB C 38.900 0.400 1 258 30 30 ILE CG1 C 27.075 0.400 1 259 30 30 ILE CG2 C 18.088 0.400 1 260 30 30 ILE CD1 C 11.648 0.400 1 261 30 30 ILE N N 122.866 0.400 1 262 31 31 ALA H H 8.805 0.020 1 263 31 31 ALA HA H 4.580 0.020 1 264 31 31 ALA HB H 1.337 0.020 1 265 31 31 ALA C C 174.794 0.400 1 266 31 31 ALA CA C 50.483 0.400 1 267 31 31 ALA CB C 23.290 0.400 1 268 31 31 ALA N N 131.578 0.400 1 269 32 32 ARG H H 8.285 0.020 1 270 32 32 ARG HA H 5.457 0.020 1 271 32 32 ARG HB2 H 1.593 0.020 2 272 32 32 ARG HB3 H 1.595 0.020 2 273 32 32 ARG HG2 H 1.569 0.020 2 274 32 32 ARG HG3 H 1.395 0.020 2 275 32 32 ARG HD2 H 3.180 0.020 2 276 32 32 ARG HD3 H 3.180 0.020 2 277 32 32 ARG HE H 7.522 0.020 1 278 32 32 ARG C C 173.912 0.400 1 279 32 32 ARG CA C 54.364 0.400 1 280 32 32 ARG CB C 33.477 0.400 1 281 32 32 ARG CG C 28.540 0.400 1 282 32 32 ARG CD C 43.252 0.400 1 283 32 32 ARG N N 120.518 0.400 1 284 32 32 ARG NE N 84.599 0.400 1 285 33 33 TYR H H 8.908 0.020 1 286 33 33 TYR HA H 5.015 0.020 1 287 33 33 TYR HB2 H 2.608 0.020 2 288 33 33 TYR HB3 H 2.461 0.020 2 289 33 33 TYR HD1 H 6.650 0.020 1 290 33 33 TYR HD2 H 6.650 0.020 1 291 33 33 TYR HE1 H 6.323 0.020 1 292 33 33 TYR HE2 H 6.323 0.020 1 293 33 33 TYR N N 120.036 0.400 1 294 34 34 ARG H H 8.932 0.020 1 295 34 34 ARG HA H 5.830 0.020 1 296 34 34 ARG HB2 H 1.901 0.020 2 297 34 34 ARG HB3 H 1.753 0.020 2 298 34 34 ARG HG2 H 1.635 0.020 2 299 34 34 ARG HG3 H 1.635 0.020 2 300 34 34 ARG HD2 H 3.285 0.020 2 301 34 34 ARG HD3 H 3.285 0.020 2 302 34 34 ARG HE H 7.441 0.020 1 303 34 34 ARG CA C 54.008 0.400 1 304 34 34 ARG CB C 34.196 0.400 1 305 34 34 ARG CG C 27.000 0.400 1 306 34 34 ARG CD C 43.715 0.400 1 307 34 34 ARG N N 121.138 0.400 1 308 34 34 ARG NE N 85.155 0.400 1 309 35 35 THR H H 9.579 0.020 1 310 35 35 THR HA H 5.060 0.020 1 311 35 35 THR HB H 4.851 0.020 1 312 35 35 THR HG1 H 5.107 0.020 1 313 35 35 THR HG2 H 1.371 0.020 1 314 35 35 THR CA C 61.364 0.400 1 315 35 35 THR CB C 70.537 0.400 1 316 35 35 THR CG2 C 23.111 0.400 1 317 35 35 THR N N 119.525 0.400 1 318 36 36 ASP H H 9.591 0.020 1 319 36 36 ASP HA H 4.492 0.020 1 320 36 36 ASP HB2 H 2.776 0.020 2 321 36 36 ASP HB3 H 2.776 0.020 2 322 36 36 ASP C C 176.203 0.400 1 323 36 36 ASP CA C 57.693 0.400 1 324 36 36 ASP CB C 40.824 0.400 1 325 36 36 ASP N N 120.847 0.400 1 326 37 37 ASN H H 7.840 0.020 1 327 37 37 ASN HA H 4.717 0.020 1 328 37 37 ASN HB2 H 3.288 0.020 2 329 37 37 ASN HB3 H 2.836 0.020 2 330 37 37 ASN HD21 H 8.083 0.020 2 331 37 37 ASN HD22 H 7.811 0.020 2 332 37 37 ASN C C 176.169 0.400 1 333 37 37 ASN CA C 52.621 0.400 1 334 37 37 ASN CB C 37.567 0.400 1 335 37 37 ASN N N 114.763 0.400 1 336 37 37 ASN ND2 N 115.037 0.400 1 337 38 38 GLY H H 8.529 0.020 1 338 38 38 GLY HA2 H 4.369 0.020 2 339 38 38 GLY HA3 H 3.582 0.020 2 340 38 38 GLY C C 174.400 0.400 1 341 38 38 GLY CA C 45.100 0.400 1 342 38 38 GLY N N 108.761 0.400 1 343 39 39 GLU H H 7.169 0.020 1 344 39 39 GLU HA H 4.123 0.020 1 345 39 39 GLU HB2 H 2.162 0.020 2 346 39 39 GLU HB3 H 1.832 0.020 2 347 39 39 GLU HG2 H 2.211 0.020 2 348 39 39 GLU HG3 H 2.038 0.020 2 349 39 39 GLU C C 174.240 0.400 1 350 39 39 GLU CA C 57.736 0.400 1 351 39 39 GLU CB C 31.146 0.400 1 352 39 39 GLU CG C 38.275 0.400 1 353 39 39 GLU N N 120.688 0.400 1 354 40 40 GLU H H 7.904 0.020 1 355 40 40 GLU HA H 5.611 0.020 1 356 40 40 GLU HB2 H 1.767 0.020 2 357 40 40 GLU HB3 H 1.767 0.020 2 358 40 40 GLU HG2 H 2.386 0.020 2 359 40 40 GLU HG3 H 2.036 0.020 2 360 40 40 GLU C C 175.971 0.400 1 361 40 40 GLU CA C 54.260 0.400 1 362 40 40 GLU CB C 33.358 0.400 1 363 40 40 GLU CG C 37.033 0.400 1 364 40 40 GLU N N 118.428 0.400 1 365 41 41 PHE H H 9.195 0.020 1 366 41 41 PHE HA H 4.748 0.020 1 367 41 41 PHE HB2 H 3.273 0.020 2 368 41 41 PHE HB3 H 2.887 0.020 2 369 41 41 PHE HD1 H 7.335 0.020 1 370 41 41 PHE HD2 H 7.335 0.020 1 371 41 41 PHE HE1 H 7.160 0.020 1 372 41 41 PHE HE2 H 7.160 0.020 1 373 41 41 PHE N N 119.780 0.400 1 374 42 42 GLU H H 8.750 0.020 1 375 42 42 GLU HA H 5.099 0.020 1 376 42 42 GLU HB2 H 2.016 0.020 2 377 42 42 GLU HB3 H 1.843 0.020 2 378 42 42 GLU HG2 H 2.304 0.020 2 379 42 42 GLU HG3 H 2.028 0.020 2 380 42 42 GLU C C 176.519 0.400 1 381 42 42 GLU CA C 55.311 0.400 1 382 42 42 GLU CB C 31.526 0.400 1 383 42 42 GLU CG C 37.221 0.400 1 384 42 42 GLU N N 121.875 0.400 1 385 43 43 VAL H H 9.404 0.020 1 386 43 43 VAL HA H 4.471 0.020 1 387 43 43 VAL HB H 1.722 0.020 1 388 43 43 VAL HG1 H 0.566 0.020 2 389 43 43 VAL HG2 H -0.216 0.020 2 390 43 43 VAL CA C 59.164 0.400 1 391 43 43 VAL CB C 36.059 0.400 1 392 43 43 VAL CG1 C 20.880 0.400 1 393 43 43 VAL CG2 C 20.786 0.400 1 394 43 43 VAL N N 127.451 0.400 1 395 44 44 PRO HA H 5.188 0.020 1 396 44 44 PRO HB2 H 1.981 0.020 2 397 44 44 PRO HB3 H 1.726 0.020 2 398 44 44 PRO HG2 H 2.048 0.020 2 399 44 44 PRO HG3 H 2.048 0.020 2 400 44 44 PRO HD2 H 3.646 0.020 2 401 44 44 PRO HD3 H 3.646 0.020 2 402 44 44 PRO C C 176.234 0.400 1 403 44 44 PRO CA C 61.310 0.400 1 404 44 44 PRO CB C 32.386 0.400 1 405 44 44 PRO CG C 26.759 0.400 1 406 44 44 PRO CD C 50.927 0.400 1 407 45 45 PHE H H 8.904 0.020 1 408 45 45 PHE HA H 4.597 0.020 1 409 45 45 PHE HB2 H 3.070 0.020 2 410 45 45 PHE HB3 H 2.536 0.020 2 411 45 45 PHE HD1 H 7.088 0.020 1 412 45 45 PHE HD2 H 7.088 0.020 1 413 45 45 PHE HE1 H 7.016 0.020 1 414 45 45 PHE HE2 H 7.016 0.020 1 415 45 45 PHE HZ H 6.266 0.020 1 416 45 45 PHE N N 119.984 0.400 1 417 46 46 ALA H H 8.698 0.020 1 418 46 46 ALA HA H 4.457 0.020 1 419 46 46 ALA HB H 1.579 0.020 1 420 46 46 ALA C C 178.306 0.400 1 421 46 46 ALA CA C 52.310 0.400 1 422 46 46 ALA CB C 19.768 0.400 1 423 46 46 ALA N N 123.127 0.400 1 424 47 47 ASP H H 8.581 0.020 1 425 47 47 ASP HA H 4.317 0.020 1 426 47 47 ASP HB2 H 2.691 0.020 2 427 47 47 ASP HB3 H 2.618 0.020 2 428 47 47 ASP C C 175.925 0.400 1 429 47 47 ASP CA C 56.533 0.400 1 430 47 47 ASP CB C 40.999 0.400 1 431 47 47 ASP N N 119.553 0.400 1 432 48 48 ASP H H 8.267 0.020 1 433 48 48 ASP HA H 4.559 0.020 1 434 48 48 ASP HB2 H 2.888 0.020 2 435 48 48 ASP HB3 H 2.608 0.020 2 436 48 48 ASP C C 175.786 0.400 1 437 48 48 ASP CA C 53.108 0.400 1 438 48 48 ASP CB C 40.032 0.400 1 439 48 48 ASP N N 115.591 0.400 1 440 49 49 ALA H H 7.406 0.020 1 441 49 49 ALA HA H 4.372 0.020 1 442 49 49 ALA HB H 1.545 0.020 1 443 49 49 ALA C C 177.382 0.400 1 444 49 49 ALA CA C 52.025 0.400 1 445 49 49 ALA CB C 20.826 0.400 1 446 49 49 ALA N N 122.557 0.400 1 447 50 50 GLU H H 8.220 0.020 1 448 50 50 GLU HA H 4.223 0.020 1 449 50 50 GLU HB2 H 1.886 0.020 2 450 50 50 GLU HB3 H 1.886 0.020 2 451 50 50 GLU HG2 H 2.225 0.020 2 452 50 50 GLU HG3 H 2.098 0.020 2 453 50 50 GLU C C 175.524 0.400 1 454 50 50 GLU CA C 55.425 0.400 1 455 50 50 GLU CB C 30.153 0.400 1 456 50 50 GLU CG C 36.311 0.400 1 457 50 50 GLU N N 120.785 0.400 1 458 51 51 ILE H H 8.182 0.020 1 459 51 51 ILE HA H 3.512 0.020 1 460 51 51 ILE HB H 1.534 0.020 1 461 51 51 ILE HG12 H 1.151 0.020 2 462 51 51 ILE HG13 H 0.481 0.020 2 463 51 51 ILE HG2 H 0.502 0.020 1 464 51 51 ILE HD1 H 0.390 0.020 1 465 51 51 ILE CA C 57.945 0.400 1 466 51 51 ILE CB C 37.480 0.400 1 467 51 51 ILE CG1 C 26.744 0.400 1 468 51 51 ILE CG2 C 17.672 0.400 1 469 51 51 ILE CD1 C 11.876 0.400 1 470 51 51 ILE N N 127.057 0.400 1 471 52 52 PRO HA H 4.714 0.020 1 472 52 52 PRO HB2 H 2.639 0.020 2 473 52 52 PRO HB3 H 2.537 0.020 2 474 52 52 PRO HG2 H 2.539 0.020 2 475 52 52 PRO HG3 H 2.399 0.020 2 476 52 52 PRO HD2 H 3.771 0.020 2 477 52 52 PRO HD3 H 3.407 0.020 2 478 52 52 PRO C C 177.921 0.400 1 479 52 52 PRO CA C 62.258 0.400 1 480 52 52 PRO CB C 32.985 0.400 1 481 52 52 PRO CG C 27.332 0.400 1 482 52 52 PRO CD C 51.420 0.400 1 483 53 53 GLY H H 8.894 0.020 1 484 53 53 GLY HA2 H 4.117 0.020 2 485 53 53 GLY HA3 H 4.019 0.020 2 486 53 53 GLY C C 174.372 0.400 1 487 53 53 GLY CA C 46.713 0.400 1 488 53 53 GLY N N 107.334 0.400 1 489 54 54 THR H H 7.669 0.020 1 490 54 54 THR HA H 5.668 0.020 1 491 54 54 THR HB H 4.192 0.020 1 492 54 54 THR HG2 H 1.245 0.020 1 493 54 54 THR C C 172.778 0.400 1 494 54 54 THR CA C 59.297 0.400 1 495 54 54 THR CB C 72.778 0.400 1 496 54 54 THR CG2 C 21.964 0.400 1 497 54 54 THR N N 110.577 0.400 1 498 55 55 TRP H H 8.175 0.020 1 499 55 55 TRP HA H 4.450 0.020 1 500 55 55 TRP HB2 H 2.054 0.020 2 501 55 55 TRP HB3 H 1.471 0.020 2 502 55 55 TRP HD1 H 6.672 0.020 1 503 55 55 TRP HE1 H 9.851 0.020 1 504 55 55 TRP HE3 H 7.781 0.020 1 505 55 55 TRP HZ2 H 7.350 0.020 1 506 55 55 TRP HZ3 H 7.369 0.020 1 507 55 55 TRP HH2 H 7.203 0.020 1 508 55 55 TRP C C 174.283 0.400 1 509 55 55 TRP CA C 56.208 0.400 1 510 55 55 TRP CB C 31.498 0.400 1 511 55 55 TRP N N 120.997 0.400 1 512 55 55 TRP NE1 N 128.596 0.400 1 513 56 56 LEU H H 7.372 0.020 1 514 56 56 LEU HA H 4.187 0.020 1 515 56 56 LEU HB2 H 1.326 0.020 2 516 56 56 LEU HB3 H 1.100 0.020 2 517 56 56 LEU HG H 1.233 0.020 1 518 56 56 LEU HD1 H 0.672 0.020 2 519 56 56 LEU HD2 H 0.580 0.020 2 520 56 56 LEU C C 175.164 0.400 1 521 56 56 LEU CA C 54.689 0.400 1 522 56 56 LEU CB C 39.940 0.400 1 523 56 56 LEU CG C 26.855 0.400 1 524 56 56 LEU CD1 C 24.640 0.400 1 525 56 56 LEU CD2 C 22.857 0.400 1 526 56 56 LEU N N 130.472 0.400 1 527 57 57 CYS H H 8.121 0.020 1 528 57 57 CYS HA H 4.304 0.020 1 529 57 57 CYS HB2 H 2.702 0.020 2 530 57 57 CYS HB3 H 1.309 0.020 2 531 57 57 CYS CA C 59.968 0.400 1 532 57 57 CYS CB C 29.133 0.400 1 533 57 57 CYS N N 125.569 0.400 1 534 58 58 ARG HA H 3.998 0.020 1 535 58 58 ARG HB2 H 1.909 0.020 2 536 58 58 ARG HB3 H 1.909 0.020 2 537 58 58 ARG HG2 H 1.725 0.020 2 538 58 58 ARG HG3 H 1.725 0.020 2 539 58 58 ARG HD2 H 3.352 0.020 2 540 58 58 ARG HD3 H 3.352 0.020 2 541 58 58 ARG C C 175.571 0.400 1 542 58 58 ARG CA C 58.250 0.400 1 543 58 58 ARG CB C 29.992 0.400 1 544 58 58 ARG CG C 27.054 0.400 1 545 58 58 ARG CD C 43.302 0.400 1 546 59 59 ASN H H 6.928 0.020 1 547 59 59 ASN HA H 4.624 0.020 1 548 59 59 ASN HB2 H 3.366 0.020 2 549 59 59 ASN HB3 H 2.973 0.020 2 550 59 59 ASN HD21 H 8.067 0.020 2 551 59 59 ASN HD22 H 6.798 0.020 2 552 59 59 ASN C C 175.929 0.400 1 553 59 59 ASN CA C 52.391 0.400 1 554 59 59 ASN CB C 37.672 0.400 1 555 59 59 ASN N N 114.999 0.400 1 556 59 59 ASN ND2 N 109.761 0.400 1 557 60 60 GLY H H 8.230 0.020 1 558 60 60 GLY HA2 H 4.111 0.020 2 559 60 60 GLY HA3 H 3.550 0.020 2 560 60 60 GLY C C 173.345 0.400 1 561 60 60 GLY CA C 45.277 0.400 1 562 60 60 GLY N N 107.329 0.400 1 563 61 61 MET H H 7.399 0.020 1 564 61 61 MET HA H 4.548 0.020 1 565 61 61 MET HB2 H 2.289 0.020 2 566 61 61 MET HB3 H 1.985 0.020 2 567 61 61 MET HG2 H 2.434 0.020 2 568 61 61 MET HG3 H 2.434 0.020 2 569 61 61 MET C C 174.356 0.400 1 570 61 61 MET CA C 54.209 0.400 1 571 61 61 MET CB C 35.036 0.400 1 572 61 61 MET CG C 32.967 0.400 1 573 61 61 MET N N 118.228 0.400 1 574 62 62 GLU H H 8.736 0.020 1 575 62 62 GLU HA H 4.511 0.020 1 576 62 62 GLU HB2 H 1.951 0.020 2 577 62 62 GLU HB3 H 1.951 0.020 2 578 62 62 GLU CA C 56.573 0.400 1 579 62 62 GLU CB C 30.516 0.400 1 580 62 62 GLU N N 121.898 0.400 1 581 63 63 GLY H H 9.780 0.020 1 582 63 63 GLY HA2 H 4.875 0.020 2 583 63 63 GLY HA3 H 3.433 0.020 2 584 63 63 GLY C C 172.166 0.400 1 585 63 63 GLY CA C 44.281 0.400 1 586 63 63 GLY N N 116.874 0.400 1 587 64 64 THR H H 8.816 0.020 1 588 64 64 THR HA H 5.059 0.020 1 589 64 64 THR HB H 4.159 0.020 1 590 64 64 THR HG2 H 1.420 0.020 1 591 64 64 THR C C 174.688 0.400 1 592 64 64 THR CA C 61.917 0.400 1 593 64 64 THR CB C 70.939 0.400 1 594 64 64 THR CG2 C 21.574 0.400 1 595 64 64 THR N N 116.937 0.400 1 596 65 65 LEU H H 8.185 0.020 1 597 65 65 LEU HA H 3.785 0.020 1 598 65 65 LEU HB2 H 1.737 0.020 2 599 65 65 LEU HB3 H 1.566 0.020 2 600 65 65 LEU HG H 1.211 0.020 1 601 65 65 LEU HD1 H 0.729 0.020 2 602 65 65 LEU HD2 H 0.508 0.020 2 603 65 65 LEU C C 176.585 0.400 1 604 65 65 LEU CA C 56.115 0.400 1 605 65 65 LEU CB C 43.242 0.400 1 606 65 65 LEU CG C 26.726 0.400 1 607 65 65 LEU CD1 C 26.152 0.400 1 608 65 65 LEU CD2 C 23.180 0.400 1 609 65 65 LEU N N 129.791 0.400 1 610 66 66 ILE H H 8.712 0.020 1 611 66 66 ILE HA H 4.128 0.020 1 612 66 66 ILE HB H 1.676 0.020 1 613 66 66 ILE HG12 H 1.463 0.020 2 614 66 66 ILE HG13 H 0.968 0.020 2 615 66 66 ILE HG2 H 0.859 0.020 1 616 66 66 ILE HD1 H 0.726 0.020 1 617 66 66 ILE C C 175.698 0.400 1 618 66 66 ILE CA C 60.945 0.400 1 619 66 66 ILE CB C 38.591 0.400 1 620 66 66 ILE CG1 C 27.229 0.400 1 621 66 66 ILE CG2 C 17.585 0.400 1 622 66 66 ILE CD1 C 13.643 0.400 1 623 66 66 ILE N N 127.678 0.400 1 624 67 67 GLU H H 8.389 0.020 1 625 67 67 GLU HA H 4.309 0.020 1 626 67 67 GLU HB2 H 2.057 0.020 2 627 67 67 GLU HB3 H 1.941 0.020 2 628 67 67 GLU HG2 H 2.209 0.020 2 629 67 67 GLU HG3 H 2.209 0.020 2 630 67 67 GLU C C 176.557 0.400 1 631 67 67 GLU CA C 56.551 0.400 1 632 67 67 GLU CB C 31.051 0.400 1 633 67 67 GLU N N 126.146 0.400 1 634 68 68 GLY H H 8.336 0.020 1 635 68 68 GLY HA2 H 3.950 0.020 2 636 68 68 GLY HA3 H 3.950 0.020 2 637 68 68 GLY C C 173.461 0.400 1 638 68 68 GLY CA C 45.184 0.400 1 639 68 68 GLY N N 109.660 0.400 1 640 69 69 ASP H H 8.230 0.020 1 641 69 69 ASP HA H 4.626 0.020 1 642 69 69 ASP HB2 H 2.677 0.020 2 643 69 69 ASP HB3 H 2.538 0.020 2 644 69 69 ASP C C 175.943 0.400 1 645 69 69 ASP CA C 54.172 0.400 1 646 69 69 ASP CB C 41.340 0.400 1 647 69 69 ASP N N 120.238 0.400 1 648 70 70 LEU H H 8.119 0.020 1 649 70 70 LEU HA H 4.617 0.020 1 650 70 70 LEU HB2 H 1.602 0.020 2 651 70 70 LEU HB3 H 1.555 0.020 2 652 70 70 LEU HG H 1.673 0.020 1 653 70 70 LEU HD1 H 0.933 0.020 2 654 70 70 LEU HD2 H 0.922 0.020 2 655 70 70 LEU CA C 52.960 0.400 1 656 70 70 LEU CB C 42.082 0.400 1 657 70 70 LEU CD2 C 23.591 0.400 1 658 70 70 LEU N N 123.251 0.400 1 659 71 71 PRO C C 176.637 0.400 1 660 71 71 PRO CA C 62.920 0.400 1 661 71 71 PRO CB C 32.045 0.400 1 662 72 72 GLU H H 8.292 0.020 1 663 72 72 GLU HA H 4.536 0.020 1 664 72 72 GLU HB2 H 1.960 0.020 2 665 72 72 GLU HB3 H 1.960 0.020 2 666 72 72 GLU HG2 H 2.301 0.020 2 667 72 72 GLU HG3 H 2.301 0.020 2 668 72 72 GLU CA C 54.700 0.400 1 669 72 72 GLU CB C 29.932 0.400 1 670 72 72 GLU N N 121.854 0.400 1 671 73 73 PRO HA H 4.432 0.020 1 672 73 73 PRO HB2 H 2.288 0.020 2 673 73 73 PRO HB3 H 1.906 0.020 2 674 73 73 PRO HG2 H 2.033 0.020 2 675 73 73 PRO HG3 H 2.033 0.020 2 676 73 73 PRO HD2 H 3.830 0.020 2 677 73 73 PRO HD3 H 3.668 0.020 2 678 73 73 PRO C C 177.042 0.400 1 679 73 73 PRO CA C 63.552 0.400 1 680 73 73 PRO CB C 32.034 0.400 1 681 73 73 PRO CG C 27.331 0.400 1 682 73 73 PRO CD C 50.586 0.400 1 683 74 74 LYS H H 8.336 0.020 1 684 74 74 LYS HA H 4.284 0.020 1 685 74 74 LYS HB2 H 1.825 0.020 2 686 74 74 LYS HB3 H 1.825 0.020 2 687 74 74 LYS HG2 H 1.477 0.020 2 688 74 74 LYS HG3 H 1.477 0.020 2 689 74 74 LYS HD2 H 1.704 0.020 2 690 74 74 LYS HD3 H 1.704 0.020 2 691 74 74 LYS HE2 H 3.008 0.020 2 692 74 74 LYS HE3 H 3.008 0.020 2 693 74 74 LYS C C 176.581 0.400 1 694 74 74 LYS CA C 56.258 0.400 1 695 74 74 LYS CB C 32.876 0.400 1 696 74 74 LYS CG C 24.861 0.400 1 697 74 74 LYS CD C 28.985 0.400 1 698 74 74 LYS CE C 41.984 0.400 1 699 74 74 LYS N N 120.562 0.400 1 700 75 75 LYS H H 8.208 0.020 1 701 75 75 LYS HA H 4.358 0.020 1 702 75 75 LYS HB2 H 1.810 0.020 2 703 75 75 LYS HB3 H 1.810 0.020 2 704 75 75 LYS HG2 H 1.424 0.020 2 705 75 75 LYS HG3 H 1.424 0.020 2 706 75 75 LYS CA C 56.163 0.400 1 707 75 75 LYS CB C 33.111 0.400 1 708 75 75 LYS CG C 24.976 0.400 1 709 75 75 LYS N N 122.512 0.400 1 710 76 76 VAL H H 8.076 0.020 1 711 76 76 VAL HA H 4.116 0.020 1 712 76 76 VAL HB H 2.050 0.020 1 713 76 76 VAL HG1 H 0.931 0.020 2 714 76 76 VAL HG2 H 0.931 0.020 2 715 76 76 VAL C C 175.802 0.400 1 716 76 76 VAL CA C 62.002 0.400 1 717 76 76 VAL CB C 33.053 0.400 1 718 76 76 VAL N N 121.638 0.400 1 719 77 77 LYS H H 8.383 0.020 1 720 77 77 LYS HA H 4.639 0.020 1 721 77 77 LYS HB2 H 1.830 0.020 2 722 77 77 LYS HB3 H 1.728 0.020 2 723 77 77 LYS HG2 H 1.486 0.020 2 724 77 77 LYS HG3 H 1.486 0.020 2 725 77 77 LYS HE2 H 3.010 0.020 2 726 77 77 LYS HE3 H 3.010 0.020 2 727 77 77 LYS CA C 53.971 0.400 1 728 77 77 LYS CB C 32.666 0.400 1 729 77 77 LYS N N 127.091 0.400 1 730 79 79 PRO C C 176.060 0.400 1 731 79 79 PRO CA C 63.267 0.400 1 732 79 79 PRO CB C 31.907 0.400 1 733 80 80 ARG H H 7.789 0.020 1 734 80 80 ARG HA H 4.164 0.020 1 735 80 80 ARG HB2 H 1.858 0.020 2 736 80 80 ARG HB3 H 1.740 0.020 2 737 80 80 ARG HG2 H 1.612 0.020 2 738 80 80 ARG HG3 H 1.612 0.020 2 739 80 80 ARG HD2 H 3.222 0.020 2 740 80 80 ARG HD3 H 3.222 0.020 2 741 80 80 ARG CA C 57.341 0.400 1 742 80 80 ARG CB C 31.734 0.400 1 743 80 80 ARG N N 125.299 0.400 1 stop_ save_