data_18322 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mrx1 reduced ; _BMRB_accession_number 18322 _BMRB_flat_file_name bmr18322.str _Entry_type original _Submission_date 2012-03-10 _Accession_date 2012-03-10 _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 Buts Lieven . . 2 'Van Laer' Koen . . 3 Messens Joris . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 467 "13C chemical shifts" 370 "15N chemical shifts" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-16 update BMRB 'update entry citation' 2012-09-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18325 'Mrx1 oxidized form' stop_ save_ ############################# # Citation for this entry # ############################# save_Mrxred _Saveframe_category entry_citation _Citation_full . _Citation_title 'Mycoredoxin-1 is one of the missing links in the oxidative stress defence mechanism of Mycobacteria.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22970802 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Van Laer' Koen . . 2 Buts Lieven . . 3 Foloppe Nicolas . . 4 Vertommen Didier . . 5 'Van Belle' Karolien . . 6 Wahni Khadija . . 7 Roos Goedele . . 8 Nilsson Lennart . . 9 Mateos Luis M. . 10 Rawat Mamta . . 11 'van Nuland' Nico A.J. . 12 Messens Joris . . stop_ _Journal_abbreviation 'Mol. Microbiol.' _Journal_name_full 'Molecular microbiology' _Journal_volume 86 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 787 _Page_last 804 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name reduced_Mrx1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label reduced_Mrx1 $reduced_Mrx1 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_reduced_Mrx1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common reduced_Mrx1 _Molecular_mass 9477.811 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MVTAALTIYTTSWCGYCLRL KTALTANRIAYDEVDIEHNR AAAEFVGSVNGGNRTVPTVK FADGSTLTNPSADEVKAKLV KIAGLEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 VAL 3 3 THR 4 4 ALA 5 5 ALA 6 6 LEU 7 7 THR 8 8 ILE 9 9 TYR 10 10 THR 11 11 THR 12 12 SER 13 13 TRP 14 14 CYS 15 15 GLY 16 16 TYR 17 17 CYS 18 18 LEU 19 19 ARG 20 20 LEU 21 21 LYS 22 22 THR 23 23 ALA 24 24 LEU 25 25 THR 26 26 ALA 27 27 ASN 28 28 ARG 29 29 ILE 30 30 ALA 31 31 TYR 32 32 ASP 33 33 GLU 34 34 VAL 35 35 ASP 36 36 ILE 37 37 GLU 38 38 HIS 39 39 ASN 40 40 ARG 41 41 ALA 42 42 ALA 43 43 ALA 44 44 GLU 45 45 PHE 46 46 VAL 47 47 GLY 48 48 SER 49 49 VAL 50 50 ASN 51 51 GLY 52 52 GLY 53 53 ASN 54 54 ARG 55 55 THR 56 56 VAL 57 57 PRO 58 58 THR 59 59 VAL 60 60 LYS 61 61 PHE 62 62 ALA 63 63 ASP 64 64 GLY 65 65 SER 66 66 THR 67 67 LEU 68 68 THR 69 69 ASN 70 70 PRO 71 71 SER 72 72 ALA 73 73 ASP 74 74 GLU 75 75 VAL 76 76 LYS 77 77 ALA 78 78 LYS 79 79 LEU 80 80 VAL 81 81 LYS 82 82 ILE 83 83 ALA 84 84 GLY 85 85 LEU 86 86 GLU 87 87 HIS 88 88 HIS 89 89 HIS 90 90 HIS 91 91 HIS 92 92 HIS 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 18325 oxidized_Mrx1 100.00 92 100.00 100.00 4.48e-60 PDB 2LQO "Mrx1 Reduced" 100.00 92 100.00 100.00 4.48e-60 PDB 2LQQ "Oxidized Mrx1" 100.00 92 100.00 100.00 4.48e-60 DBJ BAH27496 "putative glutaredoxin protein [Mycobacterium bovis BCG str. Tokyo 172]" 91.30 84 98.81 100.00 3.21e-53 DBJ BAL67282 "glutaredoxin protein [Mycobacterium tuberculosis str. Erdman = ATCC 35801]" 91.30 84 98.81 100.00 3.21e-53 DBJ BAQ07378 "glutaredoxin protein [Mycobacterium tuberculosis str. Kurono]" 91.30 84 98.81 100.00 3.21e-53 DBJ GAA46837 "glutaredoxin protein [Mycobacterium tuberculosis NCGM2209]" 91.30 84 98.81 100.00 3.21e-53 EMBL CAL73212 "Possible glutaredoxin protein [Mycobacterium bovis BCG str. Pasteur 1173P2]" 91.30 84 98.81 100.00 3.21e-53 EMBL CCC28276 "putative glutaredoxin protein [Mycobacterium africanum GM041182]" 91.30 84 98.81 100.00 3.21e-53 EMBL CCC45545 "putative glutaredoxin protein [Mycobacterium canettii CIPT 140010059]" 91.30 84 98.81 100.00 3.21e-53 EMBL CCC65800 "possible glutaredoxin protein [Mycobacterium bovis BCG str. Moreau RDJ]" 91.30 84 98.81 100.00 3.21e-53 EMBL CCE38648 "unnamed protein product [Mycobacterium tuberculosis UT205]" 91.30 84 98.81 100.00 3.21e-53 GB AAK47635 "conserved hypothetical protein [Mycobacterium tuberculosis CDC1551]" 91.30 84 98.81 100.00 3.21e-53 GB ABQ75018 "putative glutaredoxin protein [Mycobacterium tuberculosis H37Ra]" 91.30 84 98.81 100.00 3.21e-53 GB ABR07546 "hypothetical glutaredoxin protein [Mycobacterium tuberculosis F11]" 91.30 84 98.81 100.00 3.21e-53 GB ACT26340 "glutaredoxin [Mycobacterium tuberculosis KZN 1435]" 91.30 84 98.81 100.00 3.21e-53 GB AEB05392 "glutaredoxin protein [Mycobacterium tuberculosis KZN 4207]" 91.30 84 98.81 100.00 3.21e-53 REF NP_856868 "glutaredoxin protein [Mycobacterium bovis AF2122/97]" 91.30 84 98.81 100.00 3.21e-53 REF WP_003416827 "MULTISPECIES: NrdH-redoxin [Mycobacterium]" 91.30 84 98.81 100.00 3.21e-53 REF WP_015291273 "NrdH-redoxin [Mycobacterium canettii]" 91.30 84 97.62 97.62 1.00e-51 REF WP_015294259 "NrdH-redoxin [Mycobacterium canettii]" 91.30 84 98.81 98.81 9.55e-53 REF WP_031679117 "NrdH-redoxin [Mycobacterium tuberculosis]" 91.30 84 97.62 98.81 1.06e-51 SP P9WN16 "RecName: Full=Putative glutaredoxin MT3292" 91.30 84 98.81 100.00 3.21e-53 SP P9WN17 "RecName: Full=Putative glutaredoxin Rv3198.1" 91.30 84 98.81 100.00 3.21e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $reduced_Mrx1 'high GC Gram+' 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 $reduced_Mrx1 'recombinant technology' . Escherichia coli . pET28a 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 $reduced_Mrx1 . mM 0.8 1.0 '[U-99% 13C; U-99% 15N]' H2O 90 mM . . 'natural abundance' D2O 10 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 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_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR Systems' _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Varian NMR Systems' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_HBCBCGCDHD_12 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD _Sample_label $sample_1 save_ save_HBCBCGCDCEHE_13 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDCEHE _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 . M pH 6.6 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' HBCBCGCDHD HBCBCGCDCEHE 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 reduced_Mrx1 _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 VAL HA H 4.201 . 1 2 2 2 VAL HB H 2.038 . 1 3 2 2 VAL HG1 H 0.897 . 1 4 2 2 VAL HG2 H 0.897 . 1 5 2 2 VAL C C 175.807 . 1 6 2 2 VAL CA C 62.405 . 1 7 2 2 VAL CB C 32.771 . 1 8 2 2 VAL CG1 C 21.143 . 1 9 2 2 VAL CG2 C 21.143 . 1 10 3 3 THR H H 8.275 . 1 11 3 3 THR HA H 4.264 . 1 12 3 3 THR HB H 4.118 . 1 13 3 3 THR HG2 H 1.165 . 1 14 3 3 THR C C 173.768 . 1 15 3 3 THR CA C 61.695 . 1 16 3 3 THR CB C 69.866 . 1 17 3 3 THR CG2 C 21.680 . 1 18 3 3 THR N N 119.400 . 1 19 4 4 ALA H H 8.389 . 1 20 4 4 ALA HA H 4.186 . 1 21 4 4 ALA HB H 1.293 . 1 22 4 4 ALA C C 177.004 . 1 23 4 4 ALA CA C 52.136 . 1 24 4 4 ALA CB C 19.538 . 1 25 4 4 ALA N N 126.744 . 1 26 5 5 ALA H H 8.401 . 1 27 5 5 ALA HA H 4.265 . 1 28 5 5 ALA HB H 1.413 . 1 29 5 5 ALA C C 176.349 . 1 30 5 5 ALA CA C 52.924 . 1 31 5 5 ALA CB C 19.433 . 1 32 5 5 ALA N N 123.625 . 1 33 6 6 LEU H H 7.503 . 1 34 6 6 LEU HA H 4.619 . 1 35 6 6 LEU HB2 H 1.602 . 1 36 6 6 LEU HB3 H 1.284 . 1 37 6 6 LEU HG H 1.428 . 1 38 6 6 LEU HD1 H 0.672 . 1 39 6 6 LEU HD2 H 0.521 . 1 40 6 6 LEU C C 175.053 . 1 41 6 6 LEU CA C 54.302 . 1 42 6 6 LEU CB C 44.422 . 1 43 6 6 LEU CG C 26.500 . 1 44 6 6 LEU CD1 C 27.385 . 1 45 6 6 LEU CD2 C 26.694 . 1 46 6 6 LEU N N 116.180 . 1 47 7 7 THR H H 8.274 . 1 48 7 7 THR HA H 4.919 . 1 49 7 7 THR HB H 3.613 . 1 50 7 7 THR HG2 H 0.505 . 1 51 7 7 THR C C 172.579 . 1 52 7 7 THR CA C 61.651 . 1 53 7 7 THR CB C 70.791 . 1 54 7 7 THR CG2 C 20.793 . 1 55 7 7 THR N N 119.912 . 1 56 8 8 ILE H H 9.057 . 1 57 8 8 ILE HA H 4.657 . 1 58 8 8 ILE HB H 1.306 . 1 59 8 8 ILE HG12 H 1.264 . 1 60 8 8 ILE HG13 H 0.742 . 1 61 8 8 ILE HG2 H 0.548 . 1 62 8 8 ILE HD1 H 0.118 . 1 63 8 8 ILE C C 172.580 . 1 64 8 8 ILE CA C 59.183 . 1 65 8 8 ILE CB C 39.991 . 1 66 8 8 ILE CG1 C 27.300 . 1 67 8 8 ILE CG2 C 17.300 . 1 68 8 8 ILE CD1 C 13.700 . 1 69 8 8 ILE N N 124.516 . 1 70 9 9 TYR H H 9.251 . 1 71 9 9 TYR HA H 5.431 . 1 72 9 9 TYR HB2 H 2.904 . 1 73 9 9 TYR HB3 H 2.780 . 1 74 9 9 TYR HD1 H 6.947 . 3 75 9 9 TYR HD2 H 6.947 . 3 76 9 9 TYR HE1 H 6.595 . 3 77 9 9 TYR HE2 H 6.595 . 3 78 9 9 TYR C C 176.588 . 1 79 9 9 TYR CA C 57.313 . 1 80 9 9 TYR CB C 39.309 . 1 81 9 9 TYR CD1 C 132.770 . 3 82 9 9 TYR CD2 C 132.770 . 3 83 9 9 TYR CE1 C 117.460 . 3 84 9 9 TYR CE2 C 117.460 . 3 85 9 9 TYR N N 128.834 . 1 86 10 10 THR H H 8.775 . 1 87 10 10 THR HA H 5.199 . 1 88 10 10 THR HB H 4.278 . 1 89 10 10 THR HG2 H 0.836 . 1 90 10 10 THR C C 175.024 . 1 91 10 10 THR CA C 59.817 . 1 92 10 10 THR CB C 72.322 . 1 93 10 10 THR CG2 C 23.200 . 1 94 10 10 THR N N 112.113 . 1 95 11 11 THR H H 7.089 . 1 96 11 11 THR HA H 4.571 . 1 97 11 11 THR HB H 3.599 . 1 98 11 11 THR HG2 H 0.506 . 1 99 11 11 THR C C 176.138 . 1 100 11 11 THR CA C 60.910 . 1 101 11 11 THR CB C 72.028 . 1 102 11 11 THR CG2 C 20.800 . 1 103 11 11 THR N N 104.134 . 1 104 12 12 SER H H 9.215 . 1 105 12 12 SER HA H 4.072 . 1 106 12 12 SER HB2 H 3.890 . 1 107 12 12 SER HB3 H 3.890 . 1 108 12 12 SER C C 175.207 . 1 109 12 12 SER CA C 61.033 . 1 110 12 12 SER CB C 63.240 . 1 111 12 12 SER N N 115.485 . 1 112 13 13 TRP H H 6.934 . 1 113 13 13 TRP HA H 4.761 . 1 114 13 13 TRP HB2 H 3.545 . 1 115 13 13 TRP HB3 H 3.210 . 1 116 13 13 TRP HD1 H 7.343 . 1 117 13 13 TRP HE1 H 11.168 . 1 118 13 13 TRP HE3 H 7.477 . 1 119 13 13 TRP HZ2 H 7.590 . 1 120 13 13 TRP HZ3 H 7.250 . 1 121 13 13 TRP HH2 H 7.308 . 1 122 13 13 TRP C C 175.922 . 1 123 13 13 TRP CA C 54.108 . 1 124 13 13 TRP CB C 29.773 . 1 125 13 13 TRP CD1 C 128.910 . 1 126 13 13 TRP CE3 C 121.390 . 1 127 13 13 TRP CZ2 C 114.870 . 1 128 13 13 TRP CZ3 C 122.330 . 1 129 13 13 TRP CH2 C 124.950 . 1 130 13 13 TRP N N 116.393 . 1 131 13 13 TRP NE1 N 133.122 . 1 132 14 14 CYS H H 6.254 . 1 133 14 14 CYS HA H 4.230 . 1 134 14 14 CYS HB2 H 2.405 . 1 135 14 14 CYS HB3 H 2.176 . 1 136 14 14 CYS C C 178.318 . 1 137 14 14 CYS CA C 60.580 . 1 138 14 14 CYS CB C 30.472 . 1 139 14 14 CYS N N 125.897 . 1 140 15 15 GLY H H 9.023 . 1 141 15 15 GLY HA2 H 3.921 . 1 142 15 15 GLY HA3 H 3.921 . 1 143 15 15 GLY C C 176.991 . 1 144 15 15 GLY CA C 47.401 . 1 145 15 15 GLY N N 119.671 . 1 146 16 16 TYR H H 9.567 . 1 147 16 16 TYR HA H 4.251 . 1 148 16 16 TYR HB2 H 3.164 . 1 149 16 16 TYR HB3 H 3.021 . 1 150 16 16 TYR HD1 H 7.351 . 3 151 16 16 TYR HD2 H 7.351 . 3 152 16 16 TYR HE1 H 6.943 . 3 153 16 16 TYR HE2 H 6.943 . 3 154 16 16 TYR C C 180.600 . 1 155 16 16 TYR CA C 61.912 . 1 156 16 16 TYR CB C 37.749 . 1 157 16 16 TYR CD1 C 133.370 . 3 158 16 16 TYR CD2 C 133.370 . 3 159 16 16 TYR CE1 C 118.290 . 3 160 16 16 TYR CE2 C 118.290 . 3 161 16 16 TYR N N 127.153 . 1 162 17 17 CYS H H 9.819 . 1 163 17 17 CYS HA H 3.796 . 1 164 17 17 CYS HB2 H 3.538 . 1 165 17 17 CYS HB3 H 2.394 . 1 166 17 17 CYS C C 176.170 . 1 167 17 17 CYS CA C 64.998 . 1 168 17 17 CYS CB C 28.616 . 1 169 17 17 CYS N N 127.724 . 1 170 18 18 LEU H H 7.780 . 1 171 18 18 LEU HA H 3.956 . 1 172 18 18 LEU HB2 H 1.761 . 1 173 18 18 LEU HB3 H 1.731 . 1 174 18 18 LEU HG H 1.609 . 1 175 18 18 LEU HD1 H 0.909 . 2 176 18 18 LEU HD2 H 0.909 . 2 177 18 18 LEU C C 179.462 . 1 178 18 18 LEU CA C 58.651 . 1 179 18 18 LEU CB C 41.547 . 1 180 18 18 LEU CG C 27.000 . 1 181 18 18 LEU CD1 C 24.500 . 1 182 18 18 LEU CD2 C 24.500 . 1 183 18 18 LEU N N 120.018 . 1 184 19 19 ARG H H 8.115 . 1 185 19 19 ARG HA H 3.996 . 1 186 19 19 ARG HB2 H 1.880 . 1 187 19 19 ARG HB3 H 1.880 . 1 188 19 19 ARG HG2 H 1.734 . 2 189 19 19 ARG HG3 H 1.657 . 2 190 19 19 ARG HD2 H 3.247 . 2 191 19 19 ARG HD3 H 3.122 . 2 192 19 19 ARG C C 179.106 . 1 193 19 19 ARG CA C 60.002 . 1 194 19 19 ARG CB C 30.420 . 1 195 19 19 ARG CG C 27.150 . 1 196 19 19 ARG CD C 43.500 . 1 197 19 19 ARG N N 119.445 . 1 198 20 20 LEU H H 7.999 . 1 199 20 20 LEU HA H 4.304 . 1 200 20 20 LEU HB2 H 1.748 . 1 201 20 20 LEU HB3 H 1.690 . 1 202 20 20 LEU HG H 1.235 . 1 203 20 20 LEU HD1 H 0.825 . 2 204 20 20 LEU HD2 H 0.700 . 2 205 20 20 LEU C C 178.174 . 1 206 20 20 LEU CA C 57.978 . 1 207 20 20 LEU CB C 40.945 . 1 208 20 20 LEU N N 120.995 . 1 209 21 21 LYS H H 8.106 . 1 210 21 21 LYS HA H 3.338 . 1 211 21 21 LYS HB2 H 1.884 . 1 212 21 21 LYS HB3 H 1.884 . 1 213 21 21 LYS HG2 H 1.363 . 2 214 21 21 LYS HG3 H 0.902 . 2 215 21 21 LYS HD2 H 1.537 . 2 216 21 21 LYS HD3 H 1.444 . 2 217 21 21 LYS HE2 H 2.560 . 2 218 21 21 LYS HE3 H 2.560 . 2 219 21 21 LYS C C 179.192 . 1 220 21 21 LYS CA C 61.415 . 1 221 21 21 LYS CB C 31.791 . 1 222 21 21 LYS CG C 26.200 . 1 223 21 21 LYS CD C 25.450 . 1 224 21 21 LYS CE C 41.250 . 1 225 21 21 LYS N N 118.260 . 1 226 22 22 THR H H 8.157 . 1 227 22 22 THR HA H 3.906 . 1 228 22 22 THR HB H 4.239 . 1 229 22 22 THR HG2 H 1.269 . 1 230 22 22 THR C C 176.569 . 1 231 22 22 THR CA C 66.851 . 1 232 22 22 THR CB C 68.873 . 1 233 22 22 THR CG2 C 21.400 . 1 234 22 22 THR N N 115.320 . 1 235 23 23 ALA H H 7.956 . 1 236 23 23 ALA HA H 4.304 . 1 237 23 23 ALA HB H 1.527 . 1 238 23 23 ALA C C 181.072 . 1 239 23 23 ALA CA C 55.083 . 1 240 23 23 ALA CB C 19.095 . 1 241 23 23 ALA N N 125.271 . 1 242 24 24 LEU H H 8.943 . 1 243 24 24 LEU HA H 4.028 . 1 244 24 24 LEU HB2 H 2.022 . 1 245 24 24 LEU HB3 H 1.612 . 1 246 24 24 LEU HG H 1.935 . 1 247 24 24 LEU HD1 H 0.735 . 2 248 24 24 LEU HD2 H 0.409 . 2 249 24 24 LEU C C 179.677 . 1 250 24 24 LEU CA C 58.881 . 1 251 24 24 LEU CB C 40.004 . 1 252 24 24 LEU CG C 26.360 . 1 253 24 24 LEU CD1 C 22.300 . 1 254 24 24 LEU CD2 C 26.400 . 1 255 24 24 LEU N N 120.236 . 1 256 25 25 THR H H 8.573 . 1 257 25 25 THR HA H 4.211 . 1 258 25 25 THR HB H 4.334 . 1 259 25 25 THR HG2 H 1.290 . 1 260 25 25 THR C C 178.558 . 1 261 25 25 THR CA C 67.151 . 1 262 25 25 THR CB C 68.653 . 1 263 25 25 THR CG2 C 22.050 . 1 264 25 25 THR N N 118.461 . 1 265 26 26 ALA H H 8.356 . 1 266 26 26 ALA HA H 4.189 . 1 267 26 26 ALA HB H 1.537 . 1 268 26 26 ALA C C 178.576 . 1 269 26 26 ALA CA C 55.161 . 1 270 26 26 ALA CB C 17.902 . 1 271 26 26 ALA N N 126.132 . 1 272 27 27 ASN H H 7.473 . 1 273 27 27 ASN HA H 4.685 . 1 274 27 27 ASN HB2 H 2.924 . 1 275 27 27 ASN HB3 H 2.620 . 1 276 27 27 ASN HD21 H 7.647 . 1 277 27 27 ASN HD22 H 7.332 . 1 278 27 27 ASN C C 172.743 . 1 279 27 27 ASN CA C 53.767 . 1 280 27 27 ASN CB C 40.638 . 1 281 27 27 ASN N N 114.678 . 1 282 27 27 ASN ND2 N 114.064 . 1 283 28 28 ARG H H 8.164 . 1 284 28 28 ARG HA H 3.950 . 1 285 28 28 ARG HB2 H 2.076 . 1 286 28 28 ARG HB3 H 2.001 . 1 287 28 28 ARG HG2 H 1.575 . 2 288 28 28 ARG HG3 H 1.575 . 2 289 28 28 ARG HD2 H 3.240 . 2 290 28 28 ARG HD3 H 3.170 . 2 291 28 28 ARG C C 175.079 . 1 292 28 28 ARG CA C 57.092 . 1 293 28 28 ARG CB C 26.396 . 1 294 28 28 ARG CG C 27.500 . 1 295 28 28 ARG CD C 43.300 . 1 296 28 28 ARG N N 115.726 . 1 297 29 29 ILE H H 8.026 . 1 298 29 29 ILE HA H 4.104 . 1 299 29 29 ILE HB H 1.677 . 1 300 29 29 ILE HG12 H 1.505 . 1 301 29 29 ILE HG13 H 0.978 . 1 302 29 29 ILE HG2 H 0.832 . 1 303 29 29 ILE HD1 H 0.784 . 1 304 29 29 ILE C C 175.053 . 1 305 29 29 ILE CA C 60.615 . 1 306 29 29 ILE CB C 38.596 . 1 307 29 29 ILE CG1 C 27.300 . 1 308 29 29 ILE CG2 C 17.970 . 1 309 29 29 ILE CD1 C 13.630 . 1 310 29 29 ILE N N 121.060 . 1 311 30 30 ALA H H 8.330 . 1 312 30 30 ALA HA H 4.180 . 1 313 30 30 ALA HB H 1.297 . 1 314 30 30 ALA C C 176.389 . 1 315 30 30 ALA CA C 51.873 . 1 316 30 30 ALA CB C 19.603 . 1 317 30 30 ALA N N 131.170 . 1 318 31 31 TYR H H 7.532 . 1 319 31 31 TYR HA H 5.083 . 1 320 31 31 TYR HB2 H 2.678 . 1 321 31 31 TYR HB3 H 2.582 . 1 322 31 31 TYR HD1 H 6.693 . 3 323 31 31 TYR HD2 H 6.693 . 3 324 31 31 TYR HE1 H 6.714 . 3 325 31 31 TYR HE2 H 6.714 . 3 326 31 31 TYR C C 173.462 . 1 327 31 31 TYR CA C 55.514 . 1 328 31 31 TYR CB C 41.073 . 1 329 31 31 TYR CD1 C 134.350 . 3 330 31 31 TYR CD2 C 134.350 . 3 331 31 31 TYR CE1 C 117.340 . 3 332 31 31 TYR CE2 C 117.340 . 3 333 31 31 TYR N N 114.343 . 1 334 32 32 ASP H H 8.475 . 1 335 32 32 ASP HA H 4.929 . 1 336 32 32 ASP HB2 H 2.536 . 1 337 32 32 ASP HB3 H 2.476 . 1 338 32 32 ASP C C 174.554 . 1 339 32 32 ASP CA C 52.945 . 1 340 32 32 ASP CB C 42.657 . 1 341 32 32 ASP N N 121.053 . 1 342 33 33 GLU H H 8.856 . 1 343 33 33 GLU HA H 5.169 . 1 344 33 33 GLU HB2 H 2.030 . 1 345 33 33 GLU HB3 H 1.693 . 1 346 33 33 GLU HG2 H 2.085 . 2 347 33 33 GLU HG3 H 1.937 . 2 348 33 33 GLU C C 175.104 . 1 349 33 33 GLU CA C 54.565 . 1 350 33 33 GLU CB C 32.354 . 1 351 33 33 GLU CG C 35.930 . 1 352 33 33 GLU N N 125.205 . 1 353 34 34 VAL H H 8.765 . 1 354 34 34 VAL HA H 4.039 . 1 355 34 34 VAL HB H 1.606 . 1 356 34 34 VAL HG1 H 0.548 . 2 357 34 34 VAL HG2 H 0.832 . 2 358 34 34 VAL C C 173.527 . 1 359 34 34 VAL CA C 61.477 . 1 360 34 34 VAL CB C 34.258 . 1 361 34 34 VAL CG1 C 20.450 . 1 362 34 34 VAL CG2 C 21.450 . 1 363 34 34 VAL N N 128.952 . 1 364 35 35 ASP H H 8.406 . 1 365 35 35 ASP HA H 4.971 . 1 366 35 35 ASP HB2 H 2.790 . 1 367 35 35 ASP HB3 H 2.391 . 1 368 35 35 ASP C C 179.431 . 1 369 35 35 ASP CA C 52.699 . 1 370 35 35 ASP CB C 41.969 . 1 371 35 35 ASP N N 127.285 . 1 372 36 36 ILE H H 9.093 . 1 373 36 36 ILE HA H 4.344 . 1 374 36 36 ILE HB H 1.975 . 1 375 36 36 ILE HG12 H 1.235 . 1 376 36 36 ILE HG13 H 1.205 . 1 377 36 36 ILE HG2 H 1.158 . 1 378 36 36 ILE HD1 H 0.728 . 1 379 36 36 ILE C C 177.085 . 1 380 36 36 ILE CA C 63.818 . 1 381 36 36 ILE CB C 37.927 . 1 382 36 36 ILE CG1 C 26.040 . 1 383 36 36 ILE CG2 C 19.610 . 1 384 36 36 ILE CD1 C 15.400 . 1 385 36 36 ILE N N 120.558 . 1 386 37 37 GLU H H 8.803 . 1 387 37 37 GLU HA H 4.150 . 1 388 37 37 GLU HB2 H 2.107 . 1 389 37 37 GLU HB3 H 1.921 . 1 390 37 37 GLU HG2 H 2.442 . 2 391 37 37 GLU HG3 H 2.442 . 2 392 37 37 GLU C C 177.162 . 1 393 37 37 GLU CA C 58.350 . 1 394 37 37 GLU CB C 29.170 . 1 395 37 37 GLU CG C 37.840 . 1 396 37 37 GLU N N 121.671 . 1 397 38 38 HIS H H 7.718 . 1 398 38 38 HIS HA H 4.873 . 1 399 38 38 HIS HB2 H 3.528 . 1 400 38 38 HIS HB3 H 2.919 . 1 401 38 38 HIS C C 174.121 . 1 402 38 38 HIS CA C 55.160 . 1 403 38 38 HIS CB C 30.938 . 1 404 38 38 HIS N N 114.690 . 1 405 39 39 ASN H H 7.100 . 1 406 39 39 ASN HA H 4.904 . 1 407 39 39 ASN HB2 H 2.885 . 1 408 39 39 ASN HB3 H 2.747 . 1 409 39 39 ASN HD21 H 7.870 . 1 410 39 39 ASN HD22 H 7.024 . 1 411 39 39 ASN C C 173.612 . 1 412 39 39 ASN CA C 52.688 . 1 413 39 39 ASN CB C 39.540 . 1 414 39 39 ASN N N 118.085 . 1 415 39 39 ASN ND2 N 113.539 . 1 416 40 40 ARG H H 8.781 . 1 417 40 40 ARG HA H 4.150 . 1 418 40 40 ARG HB2 H 1.883 . 1 419 40 40 ARG HB3 H 1.883 . 1 420 40 40 ARG HG2 H 1.734 . 2 421 40 40 ARG HG3 H 1.660 . 2 422 40 40 ARG HD2 H 3.240 . 2 423 40 40 ARG HD3 H 3.212 . 2 424 40 40 ARG C C 178.335 . 1 425 40 40 ARG CA C 59.428 . 1 426 40 40 ARG CB C 29.936 . 1 427 40 40 ARG CG C 27.180 . 1 428 40 40 ARG CD C 43.320 . 1 429 40 40 ARG N N 126.810 . 1 430 41 41 ALA H H 8.463 . 1 431 41 41 ALA HA H 4.215 . 1 432 41 41 ALA HB H 1.492 . 1 433 41 41 ALA C C 181.210 . 1 434 41 41 ALA CA C 55.061 . 1 435 41 41 ALA CB C 17.757 . 1 436 41 41 ALA N N 122.220 . 1 437 42 42 ALA H H 7.991 . 1 438 42 42 ALA HA H 4.237 . 1 439 42 42 ALA HB H 1.645 . 1 440 42 42 ALA C C 178.954 . 1 441 42 42 ALA CA C 54.451 . 1 442 42 42 ALA CB C 19.739 . 1 443 42 42 ALA N N 122.574 . 1 444 43 43 ALA H H 8.138 . 1 445 43 43 ALA HA H 3.808 . 1 446 43 43 ALA HB H 1.675 . 1 447 43 43 ALA C C 180.048 . 1 448 43 43 ALA CA C 56.153 . 1 449 43 43 ALA CB C 17.981 . 1 450 43 43 ALA N N 121.066 . 1 451 44 44 GLU H H 8.232 . 1 452 44 44 GLU HA H 3.957 . 1 453 44 44 GLU HB2 H 2.154 . 1 454 44 44 GLU HB3 H 2.083 . 1 455 44 44 GLU HG2 H 2.449 . 2 456 44 44 GLU HG3 H 2.268 . 2 457 44 44 GLU C C 179.671 . 1 458 44 44 GLU CA C 58.957 . 1 459 44 44 GLU CB C 29.128 . 1 460 44 44 GLU CG C 36.520 . 1 461 44 44 GLU N N 117.302 . 1 462 45 45 PHE H H 8.084 . 1 463 45 45 PHE HA H 4.232 . 1 464 45 45 PHE HB2 H 3.254 . 1 465 45 45 PHE HB3 H 3.010 . 1 466 45 45 PHE HD1 H 6.748 . 3 467 45 45 PHE HD2 H 6.748 . 3 468 45 45 PHE HE1 H 7.006 . 3 469 45 45 PHE HE2 H 7.006 . 3 470 45 45 PHE HZ H 7.069 . 1 471 45 45 PHE C C 178.049 . 1 472 45 45 PHE CA C 61.160 . 1 473 45 45 PHE CB C 38.182 . 1 474 45 45 PHE CD1 C 131.630 . 3 475 45 45 PHE CD2 C 131.630 . 3 476 45 45 PHE CE1 C 130.910 . 3 477 45 45 PHE CE2 C 130.910 . 3 478 45 45 PHE CZ C 129.600 . 1 479 45 45 PHE N N 122.365 . 1 480 46 46 VAL H H 8.324 . 1 481 46 46 VAL HA H 2.938 . 1 482 46 46 VAL HB H 1.960 . 1 483 46 46 VAL HG1 H 0.763 . 2 484 46 46 VAL HG2 H 0.798 . 2 485 46 46 VAL C C 178.854 . 1 486 46 46 VAL CA C 67.122 . 1 487 46 46 VAL CB C 31.127 . 1 488 46 46 VAL CG1 C 25.140 . 1 489 46 46 VAL CG2 C 22.730 . 1 490 46 46 VAL N N 120.108 . 1 491 47 47 GLY H H 8.135 . 1 492 47 47 GLY HA2 H 3.841 . 1 493 47 47 GLY HA3 H 3.629 . 1 494 47 47 GLY C C 176.669 . 1 495 47 47 GLY CA C 46.679 . 1 496 47 47 GLY N N 106.139 . 1 497 48 48 SER H H 8.007 . 1 498 48 48 SER HA H 4.197 . 1 499 48 48 SER HB2 H 3.968 . 1 500 48 48 SER HB3 H 3.912 . 1 501 48 48 SER C C 176.535 . 1 502 48 48 SER CA C 61.406 . 1 503 48 48 SER CB C 62.702 . 1 504 48 48 SER N N 118.815 . 1 505 49 49 VAL H H 7.032 . 1 506 49 49 VAL HA H 4.318 . 1 507 49 49 VAL HB H 2.120 . 1 508 49 49 VAL HG1 H 0.458 . 2 509 49 49 VAL HG2 H 0.520 . 2 510 49 49 VAL C C 175.840 . 1 511 49 49 VAL CA C 62.180 . 1 512 49 49 VAL CB C 31.266 . 1 513 49 49 VAL CG1 C 19.150 . 1 514 49 49 VAL CG2 C 21.580 . 1 515 49 49 VAL N N 115.282 . 1 516 50 50 ASN H H 7.365 . 1 517 50 50 ASN HA H 5.109 . 1 518 50 50 ASN HB2 H 3.235 . 1 519 50 50 ASN HB3 H 3.085 . 1 520 50 50 ASN HD21 H 7.248 . 1 521 50 50 ASN HD22 H 6.701 . 1 522 50 50 ASN C C 176.413 . 1 523 50 50 ASN CA C 53.474 . 1 524 50 50 ASN CB C 40.662 . 1 525 50 50 ASN N N 119.756 . 1 526 50 50 ASN ND2 N 117.338 . 1 527 51 51 GLY H H 8.534 . 1 528 51 51 GLY HA2 H 3.876 . 1 529 51 51 GLY HA3 H 3.876 . 1 530 51 51 GLY C C 174.958 . 1 531 51 51 GLY CA C 47.509 . 1 532 51 51 GLY N N 110.461 . 1 533 52 52 GLY H H 8.819 . 1 534 52 52 GLY HA2 H 4.300 . 1 535 52 52 GLY HA3 H 3.395 . 1 536 52 52 GLY C C 174.101 . 1 537 52 52 GLY CA C 44.416 . 1 538 52 52 GLY N N 106.648 . 1 539 53 53 ASN H H 7.337 . 1 540 53 53 ASN HA H 4.730 . 1 541 53 53 ASN HB2 H 2.763 . 1 542 53 53 ASN HB3 H 2.610 . 1 543 53 53 ASN HD21 H 7.576 . 1 544 53 53 ASN HD22 H 7.003 . 1 545 53 53 ASN C C 174.758 . 1 546 53 53 ASN CA C 52.637 . 1 547 53 53 ASN CB C 40.147 . 1 548 53 53 ASN N N 119.237 . 1 549 53 53 ASN ND2 N 114.982 . 1 550 54 54 ARG H H 8.773 . 1 551 54 54 ARG HA H 4.113 . 1 552 54 54 ARG HB2 H 1.726 . 1 553 54 54 ARG HB3 H 1.648 . 1 554 54 54 ARG HG2 H 1.874 . 2 555 54 54 ARG HG3 H 1.874 . 2 556 54 54 ARG HD2 H 3.080 . 2 557 54 54 ARG HD3 H 3.080 . 2 558 54 54 ARG C C 174.761 . 1 559 54 54 ARG CA C 55.176 . 1 560 54 54 ARG CB C 27.519 . 1 561 54 54 ARG CG C 28.000 . 1 562 54 54 ARG CD C 43.930 . 1 563 54 54 ARG N N 124.880 . 1 564 55 55 THR H H 6.979 . 1 565 55 55 THR HA H 4.000 . 1 566 55 55 THR HB H 3.486 . 1 567 55 55 THR HG2 H 0.936 . 1 568 55 55 THR C C 172.262 . 1 569 55 55 THR CA C 63.305 . 1 570 55 55 THR CB C 69.241 . 1 571 55 55 THR CG2 C 22.740 . 1 572 55 55 THR N N 117.868 . 1 573 56 56 VAL H H 8.042 . 1 574 56 56 VAL HA H 4.650 . 1 575 56 56 VAL HB H 2.250 . 1 576 56 56 VAL HG1 H 0.730 . 2 577 56 56 VAL HG2 H 0.880 . 2 578 56 56 VAL C C 172.088 . 1 579 56 56 VAL CA C 57.163 . 1 580 56 56 VAL CB C 33.933 . 1 581 56 56 VAL CG1 C 22.500 . 1 582 56 56 VAL CG2 C 17.670 . 1 583 56 56 VAL N N 117.571 . 1 584 57 57 PRO HA H 5.318 . 1 585 57 57 PRO HB2 H 2.617 . 1 586 57 57 PRO HB3 H 1.601 . 1 587 57 57 PRO HG2 H 2.095 . 2 588 57 57 PRO HG3 H 1.915 . 2 589 57 57 PRO HD2 H 3.767 . 2 590 57 57 PRO HD3 H 3.420 . 2 591 57 57 PRO C C 177.528 . 1 592 57 57 PRO CA C 61.782 . 1 593 57 57 PRO CB C 34.335 . 1 594 57 57 PRO CG C 25.850 . 1 595 57 57 PRO CD C 50.160 . 1 596 58 58 THR H H 8.288 . 1 597 58 58 THR HA H 5.042 . 1 598 58 58 THR HB H 3.980 . 1 599 58 58 THR HG2 H 1.096 . 1 600 58 58 THR C C 172.430 . 1 601 58 58 THR CA C 63.593 . 1 602 58 58 THR CB C 71.690 . 1 603 58 58 THR CG2 C 20.820 . 1 604 58 58 THR N N 121.164 . 1 605 59 59 VAL H H 9.379 . 1 606 59 59 VAL HA H 4.928 . 1 607 59 59 VAL HB H 1.835 . 1 608 59 59 VAL HG1 H 0.284 . 2 609 59 59 VAL HG2 H 0.700 . 2 610 59 59 VAL C C 173.138 . 1 611 59 59 VAL CA C 60.487 . 1 612 59 59 VAL CB C 33.914 . 1 613 59 59 VAL CG1 C 23.080 . 1 614 59 59 VAL CG2 C 22.440 . 1 615 59 59 VAL N N 127.110 . 1 616 60 60 LYS H H 9.285 . 1 617 60 60 LYS HA H 5.361 . 1 618 60 60 LYS HB2 H 1.898 . 1 619 60 60 LYS HB3 H 1.648 . 1 620 60 60 LYS HG2 H 1.660 . 2 621 60 60 LYS HG3 H 1.550 . 2 622 60 60 LYS HD2 H 1.535 . 2 623 60 60 LYS HD3 H 1.535 . 2 624 60 60 LYS HE2 H 2.907 . 2 625 60 60 LYS HE3 H 2.823 . 2 626 60 60 LYS C C 175.442 . 1 627 60 60 LYS CA C 54.646 . 1 628 60 60 LYS CB C 37.493 . 1 629 60 60 LYS CG C 24.440 . 1 630 60 60 LYS CD C 29.300 . 1 631 60 60 LYS CE C 41.540 . 1 632 60 60 LYS N N 126.644 . 1 633 61 61 PHE H H 9.044 . 1 634 61 61 PHE HA H 4.732 . 1 635 61 61 PHE HB2 H 3.321 . 1 636 61 61 PHE HB3 H 3.111 . 1 637 61 61 PHE HD1 H 7.412 . 3 638 61 61 PHE HD2 H 7.412 . 3 639 61 61 PHE HE1 H 7.138 . 3 640 61 61 PHE HE2 H 7.138 . 3 641 61 61 PHE HZ H 7.014 . 1 642 61 61 PHE C C 178.125 . 1 643 61 61 PHE CA C 58.056 . 1 644 61 61 PHE CB C 41.219 . 1 645 61 61 PHE CD1 C 132.940 . 3 646 61 61 PHE CD2 C 132.940 . 3 647 61 61 PHE CE1 C 130.710 . 3 648 61 61 PHE CE2 C 130.710 . 3 649 61 61 PHE CZ C 128.420 . 1 650 61 61 PHE N N 126.808 . 1 651 62 62 ALA H H 9.788 . 1 652 62 62 ALA HA H 4.147 . 1 653 62 62 ALA HB H 1.545 . 1 654 62 62 ALA C C 177.730 . 1 655 62 62 ALA CA C 54.923 . 1 656 62 62 ALA CB C 19.249 . 1 657 62 62 ALA N N 123.447 . 1 658 63 63 ASP H H 7.663 . 1 659 63 63 ASP HA H 4.580 . 1 660 63 63 ASP HB2 H 3.128 . 1 661 63 63 ASP HB3 H 2.544 . 1 662 63 63 ASP C C 177.033 . 1 663 63 63 ASP CA C 53.116 . 1 664 63 63 ASP CB C 40.037 . 1 665 63 63 ASP N N 113.469 . 1 666 64 64 GLY H H 8.362 . 1 667 64 64 GLY HA2 H 4.425 . 1 668 64 64 GLY HA3 H 3.568 . 1 669 64 64 GLY C C 173.663 . 1 670 64 64 GLY CA C 45.324 . 1 671 64 64 GLY N N 109.384 . 1 672 65 65 SER H H 8.283 . 1 673 65 65 SER HA H 4.562 . 1 674 65 65 SER HB2 H 4.130 . 1 675 65 65 SER HB3 H 3.938 . 1 676 65 65 SER C C 173.569 . 1 677 65 65 SER CA C 58.949 . 1 678 65 65 SER CB C 64.638 . 1 679 65 65 SER N N 117.882 . 1 680 66 66 THR H H 8.226 . 1 681 66 66 THR HA H 6.288 . 1 682 66 66 THR HB H 4.142 . 1 683 66 66 THR HG2 H 1.276 . 1 684 66 66 THR C C 175.785 . 1 685 66 66 THR CA C 59.427 . 1 686 66 66 THR CB C 72.988 . 1 687 66 66 THR CG2 C 21.350 . 1 688 66 66 THR N N 106.791 . 1 689 67 67 LEU H H 8.773 . 1 690 67 67 LEU HA H 4.849 . 1 691 67 67 LEU HB2 H 1.551 . 1 692 67 67 LEU HB3 H 1.551 . 1 693 67 67 LEU HG H 1.762 . 1 694 67 67 LEU HD1 H 1.124 . 2 695 67 67 LEU HD2 H 0.895 . 2 696 67 67 LEU C C 175.963 . 1 697 67 67 LEU CA C 54.683 . 1 698 67 67 LEU CB C 47.334 . 1 699 67 67 LEU CG C 27.200 . 1 700 67 67 LEU CD1 C 22.710 . 1 701 67 67 LEU CD2 C 23.590 . 1 702 67 67 LEU N N 117.788 . 1 703 68 68 THR H H 9.171 . 1 704 68 68 THR HA H 4.564 . 1 705 68 68 THR HB H 3.947 . 1 706 68 68 THR HG2 H 1.033 . 1 707 68 68 THR C C 173.237 . 1 708 68 68 THR CA C 62.985 . 1 709 68 68 THR CB C 69.060 . 1 710 68 68 THR CG2 C 22.270 . 1 711 68 68 THR N N 120.907 . 1 712 69 69 ASN H H 9.288 . 1 713 69 69 ASN HA H 4.260 . 1 714 69 69 ASN HB2 H 3.080 . 2 715 69 69 ASN HB3 H 1.960 . 2 716 69 69 ASN HD21 H 7.144 . 1 717 69 69 ASN HD22 H 5.355 . 1 718 69 69 ASN C C 173.221 . 1 719 69 69 ASN CA C 53.660 . 1 720 69 69 ASN CB C 38.251 . 1 721 69 69 ASN N N 123.642 . 1 722 69 69 ASN ND2 N 107.366 . 1 723 70 70 PRO HA H 4.814 . 1 724 70 70 PRO HB2 H 2.240 . 1 725 70 70 PRO HB3 H 2.086 . 1 726 70 70 PRO HG2 H 1.804 . 2 727 70 70 PRO HG3 H 1.547 . 2 728 70 70 PRO HD2 H 3.267 . 2 729 70 70 PRO HD3 H 3.212 . 2 730 70 70 PRO C C 176.468 . 1 731 70 70 PRO CA C 62.766 . 1 732 70 70 PRO CB C 32.409 . 1 733 70 70 PRO CG C 27.380 . 1 734 70 70 PRO CD C 49.620 . 1 735 71 71 SER H H 8.746 . 1 736 71 71 SER HA H 4.623 . 1 737 71 71 SER HB2 H 4.396 . 1 738 71 71 SER HB3 H 4.013 . 1 739 71 71 SER C C 176.365 . 1 740 71 71 SER CA C 56.490 . 1 741 71 71 SER CB C 65.746 . 1 742 71 71 SER N N 114.367 . 1 743 72 72 ALA H H 9.318 . 1 744 72 72 ALA HA H 3.761 . 1 745 72 72 ALA HB H 1.332 . 1 746 72 72 ALA C C 179.541 . 1 747 72 72 ALA CA C 55.904 . 1 748 72 72 ALA CB C 17.982 . 1 749 72 72 ALA N N 123.713 . 1 750 73 73 ASP H H 8.247 . 1 751 73 73 ASP HA H 4.334 . 1 752 73 73 ASP HB2 H 2.616 . 1 753 73 73 ASP HB3 H 2.515 . 1 754 73 73 ASP C C 179.269 . 1 755 73 73 ASP CA C 57.578 . 1 756 73 73 ASP CB C 40.305 . 1 757 73 73 ASP N N 116.546 . 1 758 74 74 GLU H H 7.879 . 1 759 74 74 GLU HA H 4.015 . 1 760 74 74 GLU HB2 H 2.428 . 1 761 74 74 GLU HB3 H 1.923 . 1 762 74 74 GLU HG2 H 2.331 . 2 763 74 74 GLU HG3 H 2.271 . 2 764 74 74 GLU C C 180.037 . 1 765 74 74 GLU CA C 59.188 . 1 766 74 74 GLU CB C 30.031 . 1 767 74 74 GLU CG C 37.480 . 1 768 74 74 GLU N N 122.270 . 1 769 75 75 VAL H H 7.954 . 1 770 75 75 VAL HA H 3.677 . 1 771 75 75 VAL HB H 2.355 . 1 772 75 75 VAL HG1 H 1.033 . 2 773 75 75 VAL HG2 H 1.068 . 2 774 75 75 VAL C C 177.019 . 1 775 75 75 VAL CA C 67.228 . 1 776 75 75 VAL CB C 31.233 . 1 777 75 75 VAL CG1 C 22.450 . 1 778 75 75 VAL CG2 C 23.900 . 1 779 75 75 VAL N N 120.570 . 1 780 76 76 LYS H H 8.363 . 1 781 76 76 LYS HA H 3.836 . 1 782 76 76 LYS HB2 H 1.936 . 1 783 76 76 LYS HB3 H 1.816 . 1 784 76 76 LYS HG2 H 1.547 . 2 785 76 76 LYS HG3 H 1.450 . 2 786 76 76 LYS HD2 H 1.637 . 2 787 76 76 LYS HD3 H 1.637 . 2 788 76 76 LYS HE2 H 2.879 . 2 789 76 76 LYS HE3 H 2.879 . 2 790 76 76 LYS C C 178.149 . 1 791 76 76 LYS CA C 60.418 . 1 792 76 76 LYS CB C 32.404 . 1 793 76 76 LYS CG C 25.480 . 1 794 76 76 LYS CD C 29.500 . 1 795 76 76 LYS CE C 41.780 . 1 796 76 76 LYS N N 118.912 . 1 797 77 77 ALA H H 7.942 . 1 798 77 77 ALA HA H 4.072 . 1 799 77 77 ALA HB H 1.419 . 1 800 77 77 ALA C C 180.429 . 1 801 77 77 ALA CA C 54.838 . 1 802 77 77 ALA CB C 18.161 . 1 803 77 77 ALA N N 119.071 . 1 804 78 78 LYS H H 7.489 . 1 805 78 78 LYS HA H 3.981 . 1 806 78 78 LYS HB2 H 1.559 . 1 807 78 78 LYS HB3 H 1.507 . 1 808 78 78 LYS HG2 H 0.541 . 2 809 78 78 LYS HG3 H -0.070 . 2 810 78 78 LYS HD2 H 1.283 . 2 811 78 78 LYS HD3 H 0.985 . 2 812 78 78 LYS HE2 H 2.359 . 2 813 78 78 LYS HE3 H 2.255 . 2 814 78 78 LYS C C 177.947 . 1 815 78 78 LYS CA C 58.049 . 1 816 78 78 LYS CB C 31.330 . 1 817 78 78 LYS CG C 23.430 . 1 818 78 78 LYS CD C 27.570 . 1 819 78 78 LYS CE C 42.110 . 1 820 78 78 LYS N N 120.160 . 1 821 79 79 LEU H H 8.132 . 1 822 79 79 LEU HA H 4.040 . 1 823 79 79 LEU HB2 H 2.099 . 1 824 79 79 LEU HB3 H 1.577 . 1 825 79 79 LEU HG H 2.081 . 1 826 79 79 LEU HD1 H 1.117 . 2 827 79 79 LEU HD2 H 0.992 . 2 828 79 79 LEU C C 180.288 . 1 829 79 79 LEU CA C 58.127 . 1 830 79 79 LEU CB C 41.742 . 1 831 79 79 LEU CG C 26.320 . 1 832 79 79 LEU CD1 C 23.880 . 1 833 79 79 LEU CD2 C 26.260 . 1 834 79 79 LEU N N 118.876 . 1 835 80 80 VAL H H 7.879 . 1 836 80 80 VAL HA H 3.729 . 1 837 80 80 VAL HB H 2.148 . 1 838 80 80 VAL HG1 H 0.929 . 2 839 80 80 VAL HG2 H 1.061 . 2 840 80 80 VAL C C 178.410 . 1 841 80 80 VAL CA C 65.941 . 1 842 80 80 VAL CB C 31.971 . 1 843 80 80 VAL CG1 C 21.200 . 1 844 80 80 VAL CG2 C 22.490 . 1 845 80 80 VAL N N 118.811 . 1 846 81 81 LYS H H 7.572 . 1 847 81 81 LYS HA H 4.080 . 1 848 81 81 LYS HB2 H 2.148 . 1 849 81 81 LYS HB3 H 2.148 . 1 850 81 81 LYS HG2 H 1.526 . 2 851 81 81 LYS HG3 H 1.401 . 2 852 81 81 LYS HD2 H 1.632 . 2 853 81 81 LYS HD3 H 1.632 . 2 854 81 81 LYS HE2 H 2.930 . 2 855 81 81 LYS HE3 H 2.930 . 2 856 81 81 LYS C C 179.478 . 1 857 81 81 LYS CA C 58.974 . 1 858 81 81 LYS CB C 32.512 . 1 859 81 81 LYS CG C 25.080 . 1 860 81 81 LYS CD C 29.300 . 1 861 81 81 LYS CE C 42.100 . 1 862 81 81 LYS N N 121.302 . 1 863 82 82 ILE H H 8.151 . 1 864 82 82 ILE HA H 3.941 . 1 865 82 82 ILE HB H 1.955 . 1 866 82 82 ILE HG12 H 1.588 . 1 867 82 82 ILE HG13 H 1.189 . 1 868 82 82 ILE HG2 H 0.922 . 1 869 82 82 ILE HD1 H 0.832 . 1 870 82 82 ILE C C 177.493 . 1 871 82 82 ILE CA C 63.654 . 1 872 82 82 ILE CB C 38.346 . 1 873 82 82 ILE CG1 C 28.220 . 1 874 82 82 ILE CG2 C 17.350 . 1 875 82 82 ILE CD1 C 14.700 . 1 876 82 82 ILE N N 117.470 . 1 877 83 83 ALA H H 7.857 . 1 878 83 83 ALA HA H 4.272 . 1 879 83 83 ALA HB H 1.493 . 1 880 83 83 ALA C C 179.129 . 1 881 83 83 ALA CA C 53.934 . 1 882 83 83 ALA CB C 18.724 . 1 883 83 83 ALA N N 123.344 . 1 884 84 84 GLY H H 8.013 . 1 885 84 84 GLY HA2 H 4.000 . 1 886 84 84 GLY HA3 H 3.906 . 1 887 84 84 GLY C C 174.789 . 1 888 84 84 GLY CA C 45.851 . 1 889 84 84 GLY N N 105.945 . 1 890 85 85 LEU H H 7.715 . 1 891 85 85 LEU HA H 4.267 . 1 892 85 85 LEU HB2 H 1.695 . 1 893 85 85 LEU HB3 H 1.556 . 1 894 85 85 LEU HG H 1.670 . 1 895 85 85 LEU HD1 H 0.909 . 2 896 85 85 LEU HD2 H 0.846 . 2 897 85 85 LEU C C 177.621 . 1 898 85 85 LEU CA C 55.529 . 1 899 85 85 LEU CB C 42.407 . 1 900 85 85 LEU CG C 26.840 . 1 901 85 85 LEU CD1 C 25.200 . 1 902 85 85 LEU CD2 C 23.210 . 1 903 85 85 LEU N N 120.804 . 1 904 86 86 GLU H H 8.207 . 1 905 86 86 GLU HA H 4.150 . 1 906 86 86 GLU HB2 H 1.906 . 1 907 86 86 GLU HB3 H 1.906 . 1 908 86 86 GLU HG2 H 2.227 . 2 909 86 86 GLU HG3 H 2.116 . 2 910 86 86 GLU C C 176.358 . 1 911 86 86 GLU CA C 56.941 . 1 912 86 86 GLU CB C 30.177 . 1 913 86 86 GLU CG C 36.180 . 1 914 86 86 GLU N N 120.463 . 1 915 87 87 HIS H H 8.203 . 1 916 87 87 HIS HA H 4.611 . 1 917 87 87 HIS HB2 H 3.111 . 1 918 87 87 HIS HB3 H 3.111 . 1 919 87 87 HIS C C 174.995 . 1 920 87 87 HIS CA C 56.093 . 1 921 87 87 HIS CB C 30.318 . 1 922 87 87 HIS N N 119.416 . 1 923 88 88 HIS H H 8.158 . 1 924 88 88 HIS C C 179.232 . 1 925 88 88 HIS CA C 57.342 . 1 926 88 88 HIS CB C 30.373 . 1 927 88 88 HIS N N 125.471 . 1 stop_ save_