data_19605 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PonA2-PASTA ; _BMRB_accession_number 19605 _BMRB_flat_file_name bmr19605.str _Entry_type original _Submission_date 2013-11-11 _Accession_date 2013-11-11 _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 Calvanese Luisa . . 2 Falcigno Lucia . . 3 Maglione Cira . . 4 Marasco Daniela . . 5 Ruggiero Alessia . . 6 Squeglia Flavia . . 7 Berisio Rita . . 8 D'Auria Gabriella . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 324 "13C chemical shifts" 245 "15N chemical shifts" 61 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-23 update BMRB 'update entry citation' 2013-12-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_PonA2-Pasta_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and binding properties of the PASTA domain of PonA2, a key penicillin binding protein from Mycobacterium tuberculosis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24281824 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Calvanese Luisa . . 2 Falcigno Lucia . . 3 Maglione Cira . . 4 Marasco Daniela . . 5 Ruggiero Alessia . . 6 Squeglia Flavia . . 7 Berisio Rita . . stop_ _Journal_abbreviation Biopolymers _Journal_name_full Biopolymers _Journal_volume 101 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 712 _Page_last 719 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PASTA domain of PonA2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PASTA domain of PonA2' $PonA2-PASTA 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_PonA2-PASTA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PonA2-PASTA _Molecular_mass 6578.274 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 65 _Mol_residue_sequence ; GSRVPSVAGLDVDAARQRLK DAGFQVADQTNSVNSSAKYG EVVGTSPSGQTIPGSIVTIQ ISNGI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 ARG 4 4 VAL 5 5 PRO 6 6 SER 7 7 VAL 8 8 ALA 9 9 GLY 10 10 LEU 11 11 ASP 12 12 VAL 13 13 ASP 14 14 ALA 15 15 ALA 16 16 ARG 17 17 GLN 18 18 ARG 19 19 LEU 20 20 LYS 21 21 ASP 22 22 ALA 23 23 GLY 24 24 PHE 25 25 GLN 26 26 VAL 27 27 ALA 28 28 ASP 29 29 GLN 30 30 THR 31 31 ASN 32 32 SER 33 33 VAL 34 34 ASN 35 35 SER 36 36 SER 37 37 ALA 38 38 LYS 39 39 TYR 40 40 GLY 41 41 GLU 42 42 VAL 43 43 VAL 44 44 GLY 45 45 THR 46 46 SER 47 47 PRO 48 48 SER 49 49 GLY 50 50 GLN 51 51 THR 52 52 ILE 53 53 PRO 54 54 GLY 55 55 SER 56 56 ILE 57 57 VAL 58 58 THR 59 59 ILE 60 60 GLN 61 61 ILE 62 62 SER 63 63 ASN 64 64 GLY 65 65 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MGV "Nmr Structure Of Pasta Domain Of Pona2 From Mycobacterium Tuberculosis" 100.00 65 100.00 100.00 6.14e-36 DBJ BAH28013 "putative bifunctional membrane-associated penicillin-binding protein 1A/1B [Mycobacterium bovis BCG str. Tokyo 172]" 100.00 810 100.00 100.00 3.48e-32 DBJ BAL67802 "bifunctional membrane-associatedpenicillin-binding protein 1A/1B [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 100.00 810 100.00 100.00 3.48e-32 DBJ BAQ07902 "bifunctional membrane-associated penicillin-binding protein 1A/1B [Mycobacterium tuberculosis str. Kurono]" 100.00 810 100.00 100.00 3.48e-32 DBJ GAA43569 "bifunctional membrane-associatedpenicillin-binding protein 1A/1B [Mycobacterium tuberculosis NCGM2209]" 100.00 810 100.00 100.00 3.59e-32 EMBL CAL73730 "Probable bifunctional membrane-associated penicillin-binding protein 1A/1B ponA2 [Mycobacterium bovis BCG str. Pasteur 1173P2]" 100.00 810 100.00 100.00 3.48e-32 EMBL CCC28759 "putative bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-inse" 100.00 810 100.00 100.00 3.48e-32 EMBL CCC46034 "putative bifunctional membrane-associated penicillin-binding protein 1A/1B PONA2 (murein polymerase) [includes: penicillin-inse" 100.00 810 100.00 100.00 3.45e-32 EMBL CCC66298 "probable bifunctional membrane-associated penicillin-binding protein 1A/1B ponA2 [Mycobacterium bovis BCG str. Moreau RDJ]" 100.00 810 100.00 100.00 3.48e-32 EMBL CCE39103 "ponA2 [Mycobacterium tuberculosis UT205]" 100.00 810 100.00 100.00 3.48e-32 GB AAK48151 "penicillin-binding protein 1 [Mycobacterium tuberculosis CDC1551]" 100.00 810 100.00 100.00 3.48e-32 GB ABQ75506 "bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 [Mycobacterium tuberculosis H37Ra]" 100.00 810 100.00 100.00 3.48e-32 GB ABR08038 "bifunctional membrane-associated penicillin-binding protein 1A/1B ponA2: penicillin-insensitive transglycosylase + penicillin-s" 100.00 810 100.00 100.00 3.48e-32 GB ACT26832 "bifunctional membrane-associated penicillin-binding protein 1A/1B ponA2 [Mycobacterium tuberculosis KZN 1435]" 100.00 810 100.00 100.00 3.48e-32 GB AEB05877 "bifunctional membrane-associated penicillin-binding protein 1A/1B ponA2 [Mycobacterium tuberculosis KZN 4207]" 100.00 810 100.00 100.00 3.48e-32 PIR C70791 "probable ponA' protein - Mycobacterium tuberculosis (strain H37RV) [Mycobacterium tuberculosis]" 100.00 810 100.00 100.00 3.48e-32 REF NP_857346 "bifunctional membrane-associated penicillin-binding protein 1A/1B [Mycobacterium bovis AF2122/97]" 100.00 810 100.00 100.00 3.48e-32 REF WP_003419746 "MULTISPECIES: penicillin-binding protein [Mycobacterium]" 100.00 810 100.00 100.00 3.48e-32 REF WP_003906179 "penicillin-binding protein [Mycobacterium tuberculosis]" 100.00 810 100.00 100.00 3.59e-32 REF WP_003909062 "MULTISPECIES: penicillin-binding protein [Mycobacterium tuberculosis complex]" 100.00 810 100.00 100.00 3.38e-32 REF WP_003909977 "penicillin-binding protein [Mycobacterium africanum]" 100.00 810 100.00 100.00 3.48e-32 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 $PonA2-PASTA 'high GC Gram+' 1773 Bacteria . Mycobacterium tuberculosis H37Rv 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 $PonA2-PASTA 'recombinant technology' . Escherichia coli . pETM-11 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_PonA2-PASTA_sample _Saveframe_category sample _Sample_type solution _Details 'sodium phosphate 30 mM, pH 6.4, sodium azide 0.02%' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PonA2-PASTA . mM 1.5 1.6 'natural abundance' D2O 10 % . . '[U-100% 2H]' 'sodium phosphate' 30 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' 'Phosphate buffer' 90 % . . 'natural abudnance' stop_ save_ save_PonA2-PASTA-15N _Saveframe_category sample _Sample_type solution _Details 'sodium phosphate 30 mM, pH 6.4, sodium azide 0.02%' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PonA2-PASTA . mM 1.8 1.9 '[U-100% 15N]' D2O 10 % . . '[U-100% 2H]' 'sodium phosphate' 30 mM . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' 'Phosphate buffer' 90 % . . 'natural abudnance' stop_ save_ save_PonA2-PASTA-15N13C _Saveframe_category sample _Sample_type solution _Details 'sodium phosphate 30 mM, pH 6.4, sodium azide 0.02%' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PonA2-PASTA 1.3 mM '[U-100% 13C; U-100% 15N]' D2O 10 % 'natural abundance' 'sodium phosphate' 30 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abudnance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version '1.9.0 Beta 3' loop_ _Vendor _Address _Electronic_address '(CARA) Rochus Keller and others' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $PonA2-PASTA-15N save_ save_3D_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $PonA2-PASTA-15N save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $PonA2-PASTA-15N save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $PonA2-PASTA_sample save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $PonA2-PASTA_sample save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $PonA2-PASTA_sample save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $PonA2-PASTA-15N13C save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $PonA2-PASTA-15N13C save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $PonA2-PASTA-15N13C save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $PonA2-PASTA-15N13C save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 . pH pressure 1 . atm temperature 298 . 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 . indirect . . . 0.250000000 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 . indirect . . . 0.100000000 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 1H-15N TOCSY' '3D 1H-15N NOESY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $PonA2-PASTA-15N $PonA2-PASTA_sample $PonA2-PASTA-15N13C stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PASTA domain of PonA2' _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 GLY C C 177.140 0.300 1 2 1 1 GLY CA C 45.309 0.300 1 3 2 2 SER H H 8.343 0.020 1 4 2 2 SER HA H 4.512 0.020 1 5 2 2 SER HB2 H 3.747 0.020 1 6 2 2 SER HB3 H 3.747 0.020 1 7 2 2 SER C C 173.604 0.300 1 8 2 2 SER CA C 57.780 0.300 1 9 2 2 SER CB C 64.797 0.300 1 10 2 2 SER N N 116.880 0.300 1 11 3 3 ARG H H 8.135 0.020 1 12 3 3 ARG HA H 4.388 0.020 1 13 3 3 ARG HB2 H 1.566 0.020 1 14 3 3 ARG HB3 H 1.566 0.020 1 15 3 3 ARG HG2 H 1.309 0.020 2 16 3 3 ARG HG3 H 1.240 0.020 2 17 3 3 ARG HD2 H 3.007 0.020 1 18 3 3 ARG HD3 H 3.007 0.020 1 19 3 3 ARG C C 176.056 0.300 1 20 3 3 ARG CA C 55.092 0.300 1 21 3 3 ARG CB C 30.458 0.300 1 22 3 3 ARG CG C 26.738 0.300 1 23 3 3 ARG CD C 42.609 0.300 1 24 3 3 ARG N N 125.018 0.300 1 25 4 4 VAL H H 8.329 0.020 1 26 4 4 VAL HA H 3.629 0.020 1 27 4 4 VAL HB H 1.489 0.020 1 28 4 4 VAL HG1 H 0.437 0.020 2 29 4 4 VAL HG2 H 0.022 0.020 2 30 4 4 VAL CA C 60.217 0.300 1 31 4 4 VAL CB C 31.698 0.300 1 32 4 4 VAL CG1 C 20.538 0.300 1 33 4 4 VAL CG2 C 20.456 0.300 1 34 4 4 VAL N N 130.625 0.300 1 35 5 5 PRO HA H 4.167 0.020 1 36 5 5 PRO HB2 H 1.468 0.020 2 37 5 5 PRO HB3 H 2.132 0.020 2 38 5 5 PRO HG2 H 1.817 0.020 2 39 5 5 PRO HG3 H 1.623 0.020 2 40 5 5 PRO HD2 H 3.851 0.020 2 41 5 5 PRO HD3 H 3.378 0.020 2 42 5 5 PRO C C 175.420 0.300 1 43 5 5 PRO CA C 62.283 0.300 1 44 5 5 PRO CB C 31.698 0.300 1 45 5 5 PRO CG C 26.738 0.300 1 46 5 5 PRO CD C 50.049 0.300 1 47 6 6 SER H H 8.303 0.020 1 48 6 6 SER HA H 4.240 0.020 1 49 6 6 SER HB2 H 3.734 0.020 1 50 6 6 SER HB3 H 3.734 0.020 1 51 6 6 SER C C 176.008 0.300 1 52 6 6 SER CA C 58.251 0.300 1 53 6 6 SER CB C 62.779 0.300 1 54 6 6 SER N N 117.470 0.300 1 55 7 7 VAL H H 8.733 0.020 1 56 7 7 VAL HA H 4.277 0.020 1 57 7 7 VAL HB H 2.255 0.020 1 58 7 7 VAL HG1 H 0.554 0.020 2 59 7 7 VAL HG2 H 0.379 0.020 2 60 7 7 VAL C C 173.746 0.300 1 61 7 7 VAL CA C 59.059 0.300 1 62 7 7 VAL CB C 32.029 0.300 1 63 7 7 VAL CG1 C 20.456 0.300 1 64 7 7 VAL CG2 C 19.216 0.300 1 65 7 7 VAL N N 120.063 0.300 1 66 8 8 ALA H H 6.818 0.020 1 67 8 8 ALA HA H 3.591 0.020 1 68 8 8 ALA HB H 1.151 0.020 1 69 8 8 ALA C C 178.648 0.300 1 70 8 8 ALA CA C 53.025 0.300 1 71 8 8 ALA CB C 17.314 0.300 1 72 8 8 ALA N N 124.872 0.300 1 73 9 9 GLY H H 8.488 0.020 1 74 9 9 GLY HA2 H 4.071 0.020 2 75 9 9 GLY HA3 H 3.578 0.020 2 76 9 9 GLY C C 174.194 0.300 1 77 9 9 GLY CA C 44.924 0.300 1 78 9 9 GLY N N 112.849 0.300 1 79 10 10 LEU H H 7.247 0.020 1 80 10 10 LEU HA H 4.357 0.020 1 81 10 10 LEU HB2 H 1.644 0.020 1 82 10 10 LEU HB3 H 1.644 0.020 1 83 10 10 LEU HG H 1.320 0.020 1 84 10 10 LEU HD1 H 0.599 0.020 2 85 10 10 LEU HD2 H 0.538 0.020 2 86 10 10 LEU C C 176.409 0.300 1 87 10 10 LEU CA C 53.604 0.300 1 88 10 10 LEU CB C 42.775 0.300 1 89 10 10 LEU CG C 26.407 0.300 1 90 10 10 LEU CD1 C 24.093 0.300 1 91 10 10 LEU CD2 C 21.200 0.300 1 92 10 10 LEU N N 122.262 0.300 1 93 11 11 ASP H H 7.615 0.020 1 94 11 11 ASP HA H 4.743 0.020 1 95 11 11 ASP HB2 H 2.812 0.020 2 96 11 11 ASP HB3 H 2.551 0.020 2 97 11 11 ASP C C 176.857 0.300 1 98 11 11 ASP CA C 52.446 0.300 1 99 11 11 ASP CB C 41.369 0.300 1 100 11 11 ASP N N 118.831 0.300 1 101 12 12 VAL H H 8.422 0.020 1 102 12 12 VAL HA H 3.233 0.020 1 103 12 12 VAL HB H 1.826 0.020 1 104 12 12 VAL HG1 H 0.808 0.020 2 105 12 12 VAL HG2 H 0.705 0.020 2 106 12 12 VAL C C 177.022 0.300 1 107 12 12 VAL CA C 67.280 0.300 1 108 12 12 VAL CB C 31.119 0.300 1 109 12 12 VAL CG1 C 22.936 0.300 1 110 12 12 VAL CG2 C 20.290 0.300 1 111 12 12 VAL N N 122.055 0.300 1 112 13 13 ASP H H 8.085 0.020 1 113 13 13 ASP HA H 4.201 0.020 1 114 13 13 ASP HB2 H 2.512 0.020 1 115 13 13 ASP HB3 H 2.512 0.020 1 116 13 13 ASP C C 179.002 0.300 1 117 13 13 ASP CA C 57.970 0.300 1 118 13 13 ASP CB C 39.634 0.300 1 119 13 13 ASP N N 121.428 0.300 1 120 14 14 ALA H H 8.043 0.020 1 121 14 14 ALA HA H 4.058 0.020 1 122 14 14 ALA HB H 1.388 0.020 1 123 14 14 ALA C C 180.675 0.300 1 124 14 14 ALA CA C 54.265 0.300 1 125 14 14 ALA CB C 18.472 0.300 1 126 14 14 ALA N N 126.571 0.300 1 127 15 15 ALA H H 8.580 0.020 1 128 15 15 ALA HA H 3.747 0.020 1 129 15 15 ALA HB H 1.268 0.020 1 130 15 15 ALA C C 178.507 0.300 1 131 15 15 ALA CA C 54.790 0.300 1 132 15 15 ALA CB C 17.976 0.300 1 133 15 15 ALA N N 124.633 0.300 1 134 16 16 ARG H H 8.538 0.020 1 135 16 16 ARG HA H 3.627 0.020 1 136 16 16 ARG HB2 H 1.796 0.020 2 137 16 16 ARG HB3 H 1.705 0.020 2 138 16 16 ARG HG2 H 1.597 0.020 2 139 16 16 ARG HG3 H 1.375 0.020 2 140 16 16 ARG HD2 H 3.107 0.020 2 141 16 16 ARG HD3 H 3.062 0.020 2 142 16 16 ARG C C 177.918 0.300 1 143 16 16 ARG CA C 60.134 0.300 1 144 16 16 ARG CB C 29.714 0.300 1 145 16 16 ARG CG C 27.730 0.300 1 146 16 16 ARG CD C 42.692 0.300 1 147 16 16 ARG N N 119.849 0.300 1 148 17 17 GLN H H 7.522 0.020 1 149 17 17 GLN HA H 3.698 0.020 1 150 17 17 GLN HB2 H 1.995 0.020 1 151 17 17 GLN HB3 H 1.995 0.020 1 152 17 17 GLN HG2 H 2.228 0.020 1 153 17 17 GLN HG3 H 2.228 0.020 1 154 17 17 GLN C C 177.352 0.300 1 155 17 17 GLN CA C 58.233 0.300 1 156 17 17 GLN CB C 27.813 0.300 1 157 17 17 GLN CG C 33.020 0.300 1 158 17 17 GLN N N 119.457 0.300 1 159 18 18 ARG H H 7.977 0.020 1 160 18 18 ARG HA H 3.941 0.020 1 161 18 18 ARG HB2 H 1.810 0.020 2 162 18 18 ARG HB3 H 1.540 0.020 2 163 18 18 ARG HG2 H 1.510 0.020 1 164 18 18 ARG HG3 H 1.510 0.020 1 165 18 18 ARG HD2 H 3.117 0.020 2 166 18 18 ARG HD3 H 2.961 0.020 2 167 18 18 ARG C C 179.662 0.300 1 168 18 18 ARG CA C 58.344 0.300 1 169 18 18 ARG CB C 29.466 0.300 1 170 18 18 ARG CG C 26.159 0.300 1 171 18 18 ARG CD C 42.361 0.300 1 172 18 18 ARG N N 120.878 0.300 1 173 19 19 LEU H H 7.829 0.020 1 174 19 19 LEU HA H 3.786 0.020 1 175 19 19 LEU HB2 H 1.891 0.020 1 176 19 19 LEU HB3 H 1.891 0.020 1 177 19 19 LEU HG H 0.880 0.020 1 178 19 19 LEU HD1 H 0.760 0.020 2 179 19 19 LEU HD2 H 0.495 0.020 2 180 19 19 LEU C C 178.578 0.300 1 181 19 19 LEU CA C 57.985 0.300 1 182 19 19 LEU CB C 41.865 0.300 1 183 19 19 LEU CD1 C 25.333 0.300 1 184 19 19 LEU CD2 C 23.432 0.300 1 185 19 19 LEU N N 120.628 0.300 1 186 20 20 LYS H H 8.064 0.020 1 187 20 20 LYS HA H 4.357 0.020 1 188 20 20 LYS HB2 H 1.696 0.020 1 189 20 20 LYS HB3 H 1.696 0.020 1 190 20 20 LYS HG2 H 1.333 0.020 1 191 20 20 LYS HG3 H 1.333 0.020 1 192 20 20 LYS HD2 H 1.511 0.020 1 193 20 20 LYS HD3 H 1.511 0.020 1 194 20 20 LYS HE2 H 2.820 0.020 2 195 20 20 LYS HE3 H 2.728 0.020 2 196 20 20 LYS C C 181.925 0.300 1 197 20 20 LYS CA C 59.467 0.300 1 198 20 20 LYS CB C 31.946 0.300 1 199 20 20 LYS CG C 24.754 0.300 1 200 20 20 LYS CD C 28.887 0.300 1 201 20 20 LYS CE C 41.535 0.300 1 202 20 20 LYS N N 123.180 0.300 1 203 21 21 ASP H H 8.756 0.020 1 204 21 21 ASP HA H 4.266 0.020 1 205 21 21 ASP HB2 H 2.683 0.020 2 206 21 21 ASP HB3 H 2.545 0.020 2 207 21 21 ASP C C 177.281 0.300 1 208 21 21 ASP CA C 56.941 0.300 1 209 21 21 ASP CB C 40.294 0.300 1 210 21 21 ASP N N 124.388 0.300 1 211 22 22 ALA H H 7.142 0.020 1 212 22 22 ALA HA H 4.370 0.020 1 213 22 22 ALA HB H 1.618 0.020 1 214 22 22 ALA C C 176.480 0.300 1 215 22 22 ALA CA C 51.289 0.300 1 216 22 22 ALA CB C 18.802 0.300 1 217 22 22 ALA N N 121.900 0.300 1 218 23 23 GLY H H 7.823 0.020 1 219 23 23 GLY HA2 H 3.838 0.020 2 220 23 23 GLY HA3 H 3.487 0.020 2 221 23 23 GLY C C 174.288 0.300 1 222 23 23 GLY CA C 44.676 0.300 1 223 23 23 GLY N N 108.215 0.300 1 224 24 24 PHE H H 7.576 0.020 1 225 24 24 PHE HA H 4.214 0.020 1 226 24 24 PHE HB2 H 3.221 0.020 2 227 24 24 PHE HB3 H 2.241 0.020 2 228 24 24 PHE HD1 H 7.210 0.020 1 229 24 24 PHE HD2 H 7.210 0.020 1 230 24 24 PHE HE1 H 7.070 0.020 1 231 24 24 PHE HE2 H 7.070 0.020 1 232 24 24 PHE HZ H 6.660 0.020 1 233 24 24 PHE C C 175.608 0.300 1 234 24 24 PHE CA C 58.729 0.300 1 235 24 24 PHE CB C 38.972 0.300 1 236 24 24 PHE N N 120.200 0.300 1 237 25 25 GLN H H 7.813 0.020 1 238 25 25 GLN HA H 4.336 0.020 1 239 25 25 GLN HB2 H 1.852 0.020 2 240 25 25 GLN HB3 H 1.553 0.020 2 241 25 25 GLN HG2 H 2.280 0.020 2 242 25 25 GLN HG3 H 2.021 0.020 2 243 25 25 GLN C C 175.019 0.300 1 244 25 25 GLN CA C 54.510 0.300 1 245 25 25 GLN CB C 31.222 0.300 1 246 25 25 GLN CG C 33.516 0.300 1 247 25 25 GLN N N 121.644 0.300 1 248 26 26 VAL H H 8.580 0.020 1 249 26 26 VAL HA H 4.824 0.020 1 250 26 26 VAL HB H 1.683 0.020 1 251 26 26 VAL HG1 H 0.922 0.020 2 252 26 26 VAL HG2 H 0.783 0.020 2 253 26 26 VAL C C 176.574 0.300 1 254 26 26 VAL CA C 60.217 0.300 1 255 26 26 VAL CB C 33.186 0.300 1 256 26 26 VAL CG1 C 22.853 0.300 1 257 26 26 VAL CG2 C 21.282 0.300 1 258 26 26 VAL N N 124.721 0.300 1 259 27 27 ALA H H 8.379 0.020 1 260 27 27 ALA HA H 4.045 0.020 1 261 27 27 ALA HB H 1.333 0.020 1 262 27 27 ALA C C 178.342 0.300 1 263 27 27 ALA CA C 52.116 0.300 1 264 27 27 ALA CB C 18.472 0.300 1 265 27 27 ALA N N 134.373 0.300 1 266 28 28 ASP H H 8.614 0.020 1 267 28 28 ASP HA H 4.188 0.020 1 268 28 28 ASP HB2 H 2.523 0.020 2 269 28 28 ASP HB3 H 2.448 0.020 2 270 28 28 ASP C C 176.668 0.300 1 271 28 28 ASP CA C 57.596 0.300 1 272 28 28 ASP CB C 41.229 0.300 1 273 28 28 ASP N N 124.562 0.300 1 274 29 29 GLN H H 7.779 0.020 1 275 29 29 GLN HA H 4.486 0.020 1 276 29 29 GLN HB2 H 1.962 0.020 2 277 29 29 GLN HB3 H 1.823 0.020 2 278 29 29 GLN HG2 H 2.238 0.020 1 279 29 29 GLN HG3 H 2.238 0.020 1 280 29 29 GLN C C 177.261 0.300 1 281 29 29 GLN CA C 54.265 0.300 1 282 29 29 GLN CB C 30.100 0.300 1 283 29 29 GLN CG C 33.434 0.300 1 284 29 29 GLN N N 118.753 0.300 1 285 30 30 THR H H 8.167 0.020 1 286 30 30 THR HA H 4.422 0.020 1 287 30 30 THR HB H 3.945 0.020 1 288 30 30 THR HG2 H 0.903 0.020 1 289 30 30 THR C C 173.887 0.300 1 290 30 30 THR CA C 60.402 0.300 1 291 30 30 THR CB C 70.054 0.300 1 292 30 30 THR CG2 C 20.704 0.300 1 293 30 30 THR N N 116.584 0.300 1 294 31 31 ASN H H 8.284 0.020 1 295 31 31 ASN HA H 4.941 0.020 1 296 31 31 ASN HB2 H 2.475 0.020 2 297 31 31 ASN HB3 H 2.241 0.020 2 298 31 31 ASN C C 173.981 0.300 1 299 31 31 ASN CA C 51.206 0.300 1 300 31 31 ASN CB C 41.697 0.300 1 301 31 31 ASN N N 120.109 0.300 1 302 32 32 SER H H 8.479 0.020 1 303 32 32 SER HA H 5.032 0.020 1 304 32 32 SER HB2 H 3.513 0.020 1 305 32 32 SER HB3 H 3.513 0.020 1 306 32 32 SER C C 174.099 0.300 1 307 32 32 SER CA C 57.596 0.300 1 308 32 32 SER CB C 63.862 0.300 1 309 32 32 SER N N 123.634 0.300 1 310 33 33 VAL H H 8.730 0.020 1 311 33 33 VAL HA H 4.474 0.020 1 312 33 33 VAL HB H 1.917 0.020 1 313 33 33 VAL HG1 H 0.541 0.020 2 314 33 33 VAL HG2 H 0.379 0.020 2 315 33 33 VAL C C 174.406 0.300 1 316 33 33 VAL CA C 58.438 0.300 1 317 33 33 VAL CB C 35.170 0.300 1 318 33 33 VAL CG1 C 21.034 0.300 1 319 33 33 VAL CG2 C 18.224 0.300 1 320 33 33 VAL N N 121.104 0.300 1 321 34 34 ASN H H 8.282 0.020 1 322 34 34 ASN HA H 4.843 0.020 1 323 34 34 ASN HB2 H 2.436 0.020 2 324 34 34 ASN HB3 H 2.644 0.020 2 325 34 34 ASN C C 175.443 0.300 1 326 34 34 ASN CA C 53.438 0.300 1 327 34 34 ASN CB C 37.567 0.300 1 328 34 34 ASN N N 123.720 0.300 1 329 35 35 SER H H 7.987 0.020 1 330 35 35 SER HA H 4.292 0.020 1 331 35 35 SER HB2 H 3.834 0.020 2 332 35 35 SER HB3 H 3.552 0.020 2 333 35 35 SER C C 172.214 0.300 1 334 35 35 SER CA C 58.531 0.300 1 335 35 35 SER CB C 63.114 0.300 1 336 35 35 SER N N 120.866 0.300 1 337 36 36 SER H H 7.972 0.020 1 338 36 36 SER HA H 4.266 0.020 1 339 36 36 SER HB2 H 3.760 0.020 2 340 36 36 SER HB3 H 3.673 0.020 2 341 36 36 SER C C 175.254 0.300 1 342 36 36 SER CA C 58.195 0.300 1 343 36 36 SER CB C 63.145 0.300 1 344 36 36 SER N N 119.438 0.300 1 345 37 37 ALA H H 8.386 0.020 1 346 37 37 ALA HA H 4.058 0.020 1 347 37 37 ALA HB H 1.112 0.020 1 348 37 37 ALA C C 177.918 0.300 1 349 37 37 ALA CA C 51.713 0.300 1 350 37 37 ALA CB C 18.720 0.300 1 351 37 37 ALA N N 128.628 0.300 1 352 38 38 LYS H H 8.320 0.020 1 353 38 38 LYS HA H 3.812 0.020 1 354 38 38 LYS HB2 H 1.608 0.020 1 355 38 38 LYS HB3 H 1.608 0.020 1 356 38 38 LYS HG2 H 1.404 0.020 2 357 38 38 LYS HG3 H 1.308 0.020 2 358 38 38 LYS HD2 H 1.557 0.020 1 359 38 38 LYS HD3 H 1.557 0.020 1 360 38 38 LYS HE2 H 2.875 0.020 1 361 38 38 LYS HE3 H 2.875 0.020 1 362 38 38 LYS C C 174.854 0.300 1 363 38 38 LYS CA C 56.567 0.300 1 364 38 38 LYS CB C 32.277 0.300 1 365 38 38 LYS CG C 23.597 0.300 1 366 38 38 LYS CD C 28.722 0.300 1 367 38 38 LYS CE C 41.865 0.300 1 368 38 38 LYS N N 125.515 0.300 1 369 39 39 TYR H H 8.248 0.020 1 370 39 39 TYR HA H 3.555 0.020 1 371 39 39 TYR HB2 H 2.840 0.020 2 372 39 39 TYR HB3 H 2.645 0.020 2 373 39 39 TYR HD1 H 6.780 0.020 1 374 39 39 TYR HD2 H 6.780 0.020 1 375 39 39 TYR HE1 H 6.660 0.020 1 376 39 39 TYR HE2 H 6.660 0.020 1 377 39 39 TYR C C 177.328 0.300 1 378 39 39 TYR CA C 59.934 0.300 1 379 39 39 TYR CB C 38.517 0.300 1 380 39 39 TYR N N 124.088 0.300 1 381 40 40 GLY H H 8.454 0.020 1 382 40 40 GLY HA2 H 3.954 0.020 2 383 40 40 GLY HA3 H 2.987 0.020 2 384 40 40 GLY C C 173.534 0.300 1 385 40 40 GLY CA C 45.251 0.300 1 386 40 40 GLY N N 117.795 0.300 1 387 41 41 GLU H H 7.930 0.020 1 388 41 41 GLU HA H 3.954 0.020 1 389 41 41 GLU HB2 H 1.774 0.020 1 390 41 41 GLU HB3 H 1.774 0.020 1 391 41 41 GLU HG2 H 1.982 0.020 1 392 41 41 GLU HG3 H 1.982 0.020 1 393 41 41 GLU C C 176.103 0.300 1 394 41 41 GLU CA C 56.754 0.300 1 395 41 41 GLU CB C 30.871 0.300 1 396 41 41 GLU CG C 36.988 0.300 1 397 41 41 GLU N N 124.175 0.300 1 398 42 42 VAL H H 8.409 0.020 1 399 42 42 VAL HA H 3.967 0.020 1 400 42 42 VAL HB H 2.150 0.020 1 401 42 42 VAL HG1 H 1.261 0.020 2 402 42 42 VAL HG2 H 0.684 0.020 2 403 42 42 VAL C C 177.682 0.300 1 404 42 42 VAL CA C 63.606 0.300 1 405 42 42 VAL CB C 31.119 0.300 1 406 42 42 VAL CG1 C 22.770 0.300 1 407 42 42 VAL N N 126.109 0.300 1 408 43 43 VAL H H 8.738 0.020 1 409 43 43 VAL HA H 4.305 0.020 1 410 43 43 VAL HB H 1.995 0.020 1 411 43 43 VAL HG1 H 0.700 0.020 2 412 43 43 VAL HG2 H 0.346 0.020 2 413 43 43 VAL C C 175.419 0.300 1 414 43 43 VAL CA C 60.217 0.300 1 415 43 43 VAL CB C 32.855 0.300 1 416 43 43 VAL CG1 C 21.200 0.300 1 417 43 43 VAL CG2 C 18.389 0.300 1 418 43 43 VAL N N 123.554 0.300 1 419 44 44 GLY H H 7.344 0.020 1 420 44 44 GLY HA2 H 4.190 0.020 2 421 44 44 GLY HA3 H 4.052 0.020 2 422 44 44 GLY C C 171.271 0.300 1 423 44 44 GLY CA C 44.676 0.300 1 424 44 44 GLY N N 110.450 0.300 1 425 45 45 THR H H 8.005 0.020 1 426 45 45 THR HA H 4.912 0.020 1 427 45 45 THR HB H 3.824 0.020 1 428 45 45 THR HG1 H 5.250 0.020 1 429 45 45 THR HG2 H 0.732 0.020 1 430 45 45 THR C C 173.039 0.300 1 431 45 45 THR CA C 58.852 0.300 1 432 45 45 THR CB C 72.373 0.300 1 433 45 45 THR CG2 C 21.613 0.300 1 434 45 45 THR N N 109.623 0.300 1 435 46 46 SER H H 8.467 0.020 1 436 46 46 SER HA H 4.396 0.020 1 437 46 46 SER HB2 H 3.419 0.020 2 438 46 46 SER HB3 H 3.343 0.020 2 439 46 46 SER CA C 54.603 0.300 1 440 46 46 SER CB C 64.891 0.300 1 441 46 46 SER N N 115.547 0.300 1 442 47 47 PRO HA H 4.724 0.020 1 443 47 47 PRO HB2 H 1.786 0.020 2 444 47 47 PRO HB3 H 2.406 0.020 2 445 47 47 PRO HG2 H 1.851 0.020 2 446 47 47 PRO HG3 H 1.366 0.020 2 447 47 47 PRO HD2 H 3.592 0.020 2 448 47 47 PRO HD3 H 3.471 0.020 2 449 47 47 PRO C C 174.783 0.300 1 450 47 47 PRO CA C 63.020 0.300 1 451 47 47 PRO CB C 35.087 0.300 1 452 47 47 PRO CG C 24.258 0.300 1 453 47 47 PRO CD C 50.049 0.300 1 454 48 48 SER H H 8.286 0.020 1 455 48 48 SER HA H 3.864 0.020 1 456 48 48 SER HB2 H 3.670 0.020 2 457 48 48 SER HB3 H 3.590 0.020 2 458 48 48 SER C C 173.086 0.300 1 459 48 48 SER CA C 56.754 0.300 1 460 48 48 SER CB C 64.763 0.300 1 461 48 48 SER N N 115.136 0.300 1 462 49 49 GLY H H 8.727 0.020 1 463 49 49 GLY HA2 H 3.893 0.020 2 464 49 49 GLY HA3 H 3.383 0.020 2 465 49 49 GLY C C 173.604 0.300 1 466 49 49 GLY CA C 44.841 0.300 1 467 49 49 GLY N N 112.028 0.300 1 468 50 50 GLN H H 8.317 0.020 1 469 50 50 GLN HA H 4.611 0.020 1 470 50 50 GLN HB2 H 1.813 0.020 2 471 50 50 GLN HB3 H 1.739 0.020 2 472 50 50 GLN HG2 H 2.136 0.020 2 473 50 50 GLN HG3 H 2.054 0.020 2 474 50 50 GLN C C 175.513 0.300 1 475 50 50 GLN CA C 55.726 0.300 1 476 50 50 GLN CB C 30.287 0.300 1 477 50 50 GLN CG C 33.682 0.300 1 478 50 50 GLN N N 125.944 0.300 1 479 51 51 THR H H 8.676 0.020 1 480 51 51 THR HA H 4.512 0.020 1 481 51 51 THR HB H 3.669 0.020 1 482 51 51 THR HG2 H 0.801 0.020 1 483 51 51 THR C C 172.968 0.300 1 484 51 51 THR CA C 59.747 0.300 1 485 51 51 THR CB C 69.193 0.300 1 486 51 51 THR CG2 C 18.968 0.300 1 487 51 51 THR N N 121.904 0.300 1 488 52 52 ILE H H 7.932 0.020 1 489 52 52 ILE HA H 4.245 0.020 1 490 52 52 ILE HB H 1.566 0.020 1 491 52 52 ILE HG12 H 1.448 0.020 2 492 52 52 ILE HG13 H 1.130 0.020 2 493 52 52 ILE HG2 H 0.885 0.020 1 494 52 52 ILE HD1 H 0.732 0.020 1 495 52 52 ILE CA C 58.812 0.300 1 496 52 52 ILE CB C 39.078 0.300 1 497 52 52 ILE CG1 C 27.151 0.300 1 498 52 52 ILE CG2 C 16.157 0.300 1 499 52 52 ILE CD1 C 12.107 0.300 1 500 52 52 ILE N N 125.386 0.300 1 501 53 53 PRO HA H 3.987 0.020 1 502 53 53 PRO HB2 H 1.611 0.020 2 503 53 53 PRO HB3 H 1.948 0.020 2 504 53 53 PRO HG2 H 1.906 0.020 1 505 53 53 PRO HG3 H 1.906 0.020 1 506 53 53 PRO HD2 H 3.866 0.020 2 507 53 53 PRO HD3 H 3.551 0.020 2 508 53 53 PRO C C 177.611 0.300 1 509 53 53 PRO CA C 63.950 0.300 1 510 53 53 PRO CB C 32.060 0.300 1 511 53 53 PRO CG C 27.069 0.300 1 512 53 53 PRO CD C 50.876 0.300 1 513 54 54 GLY H H 7.868 0.020 1 514 54 54 GLY HA2 H 3.900 0.020 2 515 54 54 GLY HA3 H 3.733 0.020 2 516 54 54 GLY C C 174.123 0.300 1 517 54 54 GLY CA C 45.366 0.300 1 518 54 54 GLY N N 112.497 0.300 1 519 55 55 SER H H 7.412 0.020 1 520 55 55 SER HA H 4.253 0.020 1 521 55 55 SER HB2 H 3.758 0.020 2 522 55 55 SER HB3 H 3.690 0.020 2 523 55 55 SER C C 172.261 0.300 1 524 55 55 SER CA C 59.467 0.300 1 525 55 55 SER CB C 64.049 0.300 1 526 55 55 SER N N 116.653 0.300 1 527 56 56 ILE H H 8.139 0.020 1 528 56 56 ILE HA H 4.129 0.020 1 529 56 56 ILE HB H 1.496 0.020 1 530 56 56 ILE HG12 H 1.193 0.020 1 531 56 56 ILE HG13 H 1.193 0.020 1 532 56 56 ILE HG2 H 0.676 0.020 1 533 56 56 ILE HD1 H 0.606 0.020 1 534 56 56 ILE C C 176.338 0.300 1 535 56 56 ILE CA C 61.711 0.300 1 536 56 56 ILE CB C 38.611 0.300 1 537 56 56 ILE CG1 C 28.143 0.300 1 538 56 56 ILE CG2 C 16.736 0.300 1 539 56 56 ILE CD1 C 13.181 0.300 1 540 56 56 ILE N N 122.704 0.300 1 541 57 57 VAL H H 8.851 0.020 1 542 57 57 VAL HA H 4.396 0.020 1 543 57 57 VAL HB H 1.670 0.020 1 544 57 57 VAL HG1 H 0.581 0.020 2 545 57 57 VAL HG2 H 0.390 0.020 2 546 57 57 VAL C C 174.382 0.300 1 547 57 57 VAL CA C 60.963 0.300 1 548 57 57 VAL CB C 34.589 0.300 1 549 57 57 VAL CG1 C 20.704 0.300 1 550 57 57 VAL N N 131.677 0.300 1 551 58 58 THR H H 8.745 0.020 1 552 58 58 THR HA H 4.551 0.020 1 553 58 58 THR HB H 3.812 0.020 1 554 58 58 THR HG2 H 0.906 0.020 1 555 58 58 THR C C 174.712 0.300 1 556 58 58 THR CA C 61.431 0.300 1 557 58 58 THR CB C 69.661 0.300 1 558 58 58 THR CG2 C 20.456 0.300 1 559 58 58 THR N N 125.399 0.300 1 560 59 59 ILE H H 9.185 0.020 1 561 59 59 ILE HA H 3.578 0.020 1 562 59 59 ILE HB H 1.540 0.020 1 563 59 59 ILE HG12 H 0.624 0.020 1 564 59 59 ILE HG13 H 0.624 0.020 1 565 59 59 ILE HG2 H 0.697 0.020 1 566 59 59 ILE HD1 H 0.390 0.020 1 567 59 59 ILE C C 173.675 0.300 1 568 59 59 ILE CA C 62.927 0.300 1 569 59 59 ILE CB C 38.394 0.300 1 570 59 59 ILE CG1 C 29.383 0.300 1 571 59 59 ILE CG2 C 18.720 0.300 1 572 59 59 ILE CD1 C 14.669 0.300 1 573 59 59 ILE N N 132.342 0.300 1 574 60 60 GLN H H 8.290 0.020 1 575 60 60 GLN HA H 5.142 0.020 1 576 60 60 GLN HB2 H 1.463 0.020 1 577 60 60 GLN HB3 H 1.463 0.020 1 578 60 60 GLN HG2 H 1.748 0.020 1 579 60 60 GLN HG3 H 1.748 0.020 1 580 60 60 GLN C C 176.008 0.300 1 581 60 60 GLN CA C 52.612 0.300 1 582 60 60 GLN CB C 28.887 0.300 1 583 60 60 GLN CG C 32.855 0.300 1 584 60 60 GLN N N 127.338 0.300 1 585 61 61 ILE H H 8.750 0.020 1 586 61 61 ILE HA H 5.045 0.020 1 587 61 61 ILE HB H 1.184 0.020 1 588 61 61 ILE HG2 H 0.475 0.020 1 589 61 61 ILE C C 173.392 0.300 1 590 61 61 ILE CA C 57.572 0.300 1 591 61 61 ILE CB C 41.977 0.300 1 592 61 61 ILE CG1 C 24.754 0.300 1 593 61 61 ILE CG2 C 17.397 0.300 1 594 61 61 ILE CD1 C 13.512 0.300 1 595 61 61 ILE N N 120.103 0.300 1 596 62 62 SER H H 8.343 0.020 1 597 62 62 SER HA H 4.438 0.020 1 598 62 62 SER HB2 H 3.799 0.020 2 599 62 62 SER HB3 H 3.472 0.020 2 600 62 62 SER C C 177.140 0.300 1 601 62 62 SER CA C 57.035 0.300 1 602 62 62 SER CB C 62.830 0.300 1 603 62 62 SER N N 116.310 0.300 1 604 63 63 ASN H H 8.805 0.020 1 605 63 63 ASN HA H 4.577 0.020 1 606 63 63 ASN HB2 H 2.773 0.020 2 607 63 63 ASN HB3 H 2.423 0.020 2 608 63 63 ASN C C 176.645 0.300 1 609 63 63 ASN CA C 52.742 0.300 1 610 63 63 ASN CB C 39.105 0.300 1 611 63 63 ASN N N 128.919 0.300 1 612 64 64 GLY H H 8.676 0.020 1 613 64 64 GLY HA2 H 4.000 0.020 2 614 64 64 GLY HA3 H 3.894 0.020 2 615 64 64 GLY C C 173.227 0.300 1 616 64 64 GLY CA C 46.052 0.300 1 617 64 64 GLY N N 111.519 0.300 1 618 65 65 ILE H H 7.666 0.020 1 619 65 65 ILE HA H 3.838 0.020 1 620 65 65 ILE HB H 1.592 0.020 1 621 65 65 ILE HG12 H 1.119 0.020 2 622 65 65 ILE HG13 H 0.868 0.020 2 623 65 65 ILE HG2 H 0.880 0.020 1 624 65 65 ILE HD1 H 0.614 0.020 1 625 65 65 ILE CA C 63.020 0.300 1 626 65 65 ILE CB C 39.448 0.300 1 627 65 65 ILE CG1 C 26.903 0.300 1 628 65 65 ILE CG2 C 17.149 0.300 1 629 65 65 ILE CD1 C 13.099 0.300 1 630 65 65 ILE N N 126.251 0.300 1 stop_ save_