data_34257 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Ni metallochaperone HypA from Helicobacter pylori ; _BMRB_accession_number 34257 _BMRB_flat_file_name bmr34257.str _Entry_type original _Submission_date 2018-04-07 _Accession_date 2018-04-07 _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 Spronk C. A.E.M. . 2 Zerko S. . . 3 Gorka M. . . 4 Kozminski W. . . 5 Bardiaux B. . . 6 Zambelli B. . . 7 Musiani F. . . 8 Piccioli M. . . 9 Hu H. . . 10 Maroney M. . . 11 Ciurli S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 665 "13C chemical shifts" 516 "15N chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-13 update BMRB 'update entry citation' 2018-10-01 original author 'original release' stop_ _Original_release_date 2018-07-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and dynamics of Helicobacter pylori nickel-chaperone HypA: an integrated approach using NMR spectroscopy, functional assays and computational tools ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30264175 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Spronk Chris . . 2 Zerko Szymon . . 3 Gorka Michal . . 4 Kozminski Wiktor . . 5 Bardiaux Benjamin . . 6 Zambelli Barbara . . 7 Musiani Francesco . . 8 Piccioli Mario . . 9 Basak Priyanka . . 10 Blum Faith C. . 11 Johnson Ryan C. . 12 Hu Heidi . . 13 Merrell 'D Scott' S. . 14 Maroney Michael . . 15 Ciurli Stefano . . stop_ _Journal_abbreviation 'J. Biol. Inorg. Chem.' _Journal_name_full 'Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry' _Journal_volume 23 _Journal_issue 8 _Journal_ISSN 1432-1327 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1309 _Page_last 1330 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Hydrogenase maturation factor HypA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_ZN stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 13221.247 _Mol_thiol_state 'other bound and free' _Details 'Cys14 and Cys58 are reduced thiols (RSH)' ############################## # Polymer residue sequence # ############################## _Residue_count 117 _Mol_residue_sequence ; MHEYSVVSSLIALCEEHAKK NQAHKIERVVVGIGERSAMD KSLFVSAFETFREESLVCKD AILDIVDEKVELECKDCSHV FKPNALDYGVCEKCHSKNVI ITQGNEMRLLSLEMLAE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 HIS 3 GLU 4 TYR 5 SER 6 VAL 7 VAL 8 SER 9 SER 10 LEU 11 ILE 12 ALA 13 LEU 14 CYS 15 GLU 16 GLU 17 HIS 18 ALA 19 LYS 20 LYS 21 ASN 22 GLN 23 ALA 24 HIS 25 LYS 26 ILE 27 GLU 28 ARG 29 VAL 30 VAL 31 VAL 32 GLY 33 ILE 34 GLY 35 GLU 36 ARG 37 SER 38 ALA 39 MET 40 ASP 41 LYS 42 SER 43 LEU 44 PHE 45 VAL 46 SER 47 ALA 48 PHE 49 GLU 50 THR 51 PHE 52 ARG 53 GLU 54 GLU 55 SER 56 LEU 57 VAL 58 CYS 59 LYS 60 ASP 61 ALA 62 ILE 63 LEU 64 ASP 65 ILE 66 VAL 67 ASP 68 GLU 69 LYS 70 VAL 71 GLU 72 LEU 73 GLU 74 CYS 75 LYS 76 ASP 77 CYS 78 SER 79 HIS 80 VAL 81 PHE 82 LYS 83 PRO 84 ASN 85 ALA 86 LEU 87 ASP 88 TYR 89 GLY 90 VAL 91 CYS 92 GLU 93 LYS 94 CYS 95 HIS 96 SER 97 LYS 98 ASN 99 VAL 100 ILE 101 ILE 102 THR 103 GLN 104 GLY 105 ASN 106 GLU 107 MET 108 ARG 109 LEU 110 LEU 111 SER 112 LEU 113 GLU 114 MET 115 LEU 116 ALA 117 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 'Campylobacter pylori J99' 85963 Bacteria . Helicobacter pylori 'J99 / ATCC 700824' 'hypA, jhp_0803' 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-13C; U-15N] HypA, 20 mM HEPES, 200 mM sodium chloride, 1 mM TCEP, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-13C; U-15N]' HEPES 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' TCEP 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_software_2 _Saveframe_category software _Name SSA_software_package _Version . loop_ _Vendor _Address _Electronic_address 'Stanek, Kosinski, Kozminski' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name YARIA _Version . loop_ _Vendor _Address _Electronic_address 'Bardiaux, Krieger, Spronk' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_7 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_8 _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address 'YASARA Biosciences' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DDR2 _Field_strength 800 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DDR2 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCD)HD_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCD)HD' _Sample_label $sample_1 save_ save_2D_(HB)CB(CGCDCE)HE_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (HB)CB(CGCDCE)HE' _Sample_label $sample_1 save_ save_3D_HBCB(CGCD)HD_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBCB(CGCD)HD' _Sample_label $sample_1 save_ save_3D_HBCB(CGCDCE)HE_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBCB(CGCDCE)HE' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_4D_13C(ali)-HMQC-NOESY-13C(aro)-HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C(ali)-HMQC-NOESY-13C(aro)-HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_4D_13C(ali)-HMQC-NOESY-13C(ali)-HMQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C(ali)-HMQC-NOESY-13C(ali)-HMQC' _Sample_label $sample_1 save_ save_4D_13C-HMQC-NOESY-15N-HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C-HMQC-NOESY-15N-HSQC' _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' 0.2 . M pH 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HN(CA)CO' '3D CBCA(CO)NH' '3D HBHANH' '2D 1H-13C HSQC aromatic' '2D (HB)CB(CGCD)HD' '2D (HB)CB(CGCDCE)HE' '3D HBCB(CGCD)HD' '3D HBCB(CGCDCE)HE' '3D 1H-13C NOESY aromatic' '4D 13C(ali)-HMQC-NOESY-13C(aro)-HSQC' '3D 1H-15N NOESY' '4D 13C(ali)-HMQC-NOESY-13C(ali)-HMQC' '4D 13C-HMQC-NOESY-15N-HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.082 0.000 1 2 1 1 MET HB2 H 1.889 0.000 2 3 1 1 MET HB3 H 1.849 0.000 2 4 1 1 MET HG2 H 2.367 0.000 1 5 1 1 MET HG3 H 2.367 0.000 1 6 1 1 MET HE H 2.061 0.000 1 7 1 1 MET CA C 55.505 0.000 1 8 1 1 MET CB C 33.826 0.000 1 9 1 1 MET CG C 31.056 0.000 1 10 1 1 MET CE C 16.745 0.000 1 11 2 2 HIS HA H 4.646 0.000 1 12 2 2 HIS HB2 H 3.360 0.000 2 13 2 2 HIS HB3 H 3.328 0.000 2 14 2 2 HIS HD2 H 7.028 0.000 1 15 2 2 HIS C C 176.340 0.000 1 16 2 2 HIS CA C 57.543 0.000 1 17 2 2 HIS CB C 29.120 0.000 1 18 2 2 HIS CD2 C 119.432 0.000 1 19 3 3 GLU H H 9.944 0.000 1 20 3 3 GLU HA H 3.844 0.000 1 21 3 3 GLU HB2 H 2.075 0.000 2 22 3 3 GLU HB3 H 1.554 0.000 2 23 3 3 GLU HG2 H 2.903 0.000 2 24 3 3 GLU HG3 H 2.409 0.000 2 25 3 3 GLU C C 177.820 0.000 1 26 3 3 GLU CA C 62.926 0.000 1 27 3 3 GLU CB C 28.737 0.000 1 28 3 3 GLU CG C 38.658 0.000 1 29 3 3 GLU N N 120.261 0.000 1 30 4 4 TYR H H 8.322 0.000 1 31 4 4 TYR HA H 4.043 0.000 1 32 4 4 TYR HB2 H 3.224 0.000 2 33 4 4 TYR HB3 H 3.164 0.000 2 34 4 4 TYR HD1 H 7.124 0.000 1 35 4 4 TYR HD2 H 7.124 0.000 1 36 4 4 TYR HE1 H 6.796 0.000 1 37 4 4 TYR HE2 H 6.796 0.000 1 38 4 4 TYR C C 177.930 0.000 1 39 4 4 TYR CA C 61.651 0.000 1 40 4 4 TYR CB C 37.013 0.000 1 41 4 4 TYR CD1 C 132.609 0.000 1 42 4 4 TYR CD2 C 132.609 0.000 1 43 4 4 TYR CE1 C 118.229 0.000 1 44 4 4 TYR CE2 C 118.229 0.000 1 45 4 4 TYR N N 116.359 0.000 1 46 5 5 SER H H 7.917 0.000 1 47 5 5 SER HA H 4.267 0.000 1 48 5 5 SER HB2 H 4.030 0.000 1 49 5 5 SER HB3 H 4.030 0.000 1 50 5 5 SER C C 177.230 0.000 1 51 5 5 SER CA C 61.303 0.000 1 52 5 5 SER CB C 62.536 0.000 1 53 5 5 SER N N 115.990 0.000 1 54 6 6 VAL H H 8.229 0.000 1 55 6 6 VAL HA H 3.831 0.000 1 56 6 6 VAL HB H 2.228 0.000 1 57 6 6 VAL HG1 H 1.137 0.000 1 58 6 6 VAL HG2 H 1.137 0.000 1 59 6 6 VAL C C 179.020 0.000 1 60 6 6 VAL CA C 66.192 0.000 1 61 6 6 VAL CB C 31.819 0.000 1 62 6 6 VAL CG1 C 22.752 0.000 1 63 6 6 VAL CG2 C 22.752 0.000 1 64 6 6 VAL N N 122.906 0.000 1 65 7 7 VAL H H 8.428 0.000 1 66 7 7 VAL HA H 3.523 0.000 1 67 7 7 VAL HB H 1.940 0.000 1 68 7 7 VAL HG1 H 0.757 0.000 2 69 7 7 VAL HG2 H 0.549 0.000 2 70 7 7 VAL C C 177.360 0.000 1 71 7 7 VAL CA C 67.253 0.000 1 72 7 7 VAL CB C 30.743 0.000 1 73 7 7 VAL CG1 C 24.290 0.000 2 74 7 7 VAL CG2 C 22.455 0.000 2 75 7 7 VAL N N 121.183 0.000 1 76 8 8 SER H H 8.152 0.000 1 77 8 8 SER HA H 3.779 0.000 1 78 8 8 SER HB2 H 3.752 0.000 1 79 8 8 SER HB3 H 3.752 0.000 1 80 8 8 SER C C 177.810 0.000 1 81 8 8 SER CA C 62.162 0.000 1 82 8 8 SER CB C 62.132 0.000 1 83 8 8 SER N N 115.827 0.000 1 84 9 9 SER H H 7.850 0.000 1 85 9 9 SER HA H 4.315 0.000 1 86 9 9 SER HB2 H 4.080 0.000 1 87 9 9 SER HB3 H 4.080 0.000 1 88 9 9 SER C C 176.180 0.000 1 89 9 9 SER CA C 61.731 0.000 1 90 9 9 SER CB C 62.525 0.000 1 91 9 9 SER N N 117.863 0.000 1 92 10 10 LEU H H 8.267 0.000 1 93 10 10 LEU HA H 4.328 0.000 1 94 10 10 LEU HB2 H 2.409 0.000 2 95 10 10 LEU HB3 H 1.672 0.000 2 96 10 10 LEU HG H 1.623 0.000 1 97 10 10 LEU HD1 H 1.041 0.000 2 98 10 10 LEU HD2 H 0.957 0.000 2 99 10 10 LEU C C 178.680 0.000 1 100 10 10 LEU CA C 57.847 0.000 1 101 10 10 LEU CB C 41.908 0.000 1 102 10 10 LEU CG C 27.852 0.000 1 103 10 10 LEU CD1 C 23.248 0.000 2 104 10 10 LEU CD2 C 26.782 0.000 2 105 10 10 LEU N N 125.598 0.000 1 106 11 11 ILE H H 8.693 0.000 1 107 11 11 ILE HA H 3.670 0.000 1 108 11 11 ILE HB H 1.949 0.000 1 109 11 11 ILE HG12 H 1.537 0.000 2 110 11 11 ILE HG13 H 1.228 0.000 2 111 11 11 ILE HG2 H 0.892 0.000 1 112 11 11 ILE HD1 H 0.531 0.000 1 113 11 11 ILE C C 177.530 0.000 1 114 11 11 ILE CA C 65.020 0.000 1 115 11 11 ILE CB C 36.673 0.000 1 116 11 11 ILE CG1 C 29.569 0.000 1 117 11 11 ILE CG2 C 16.668 0.000 1 118 11 11 ILE CD1 C 11.914 0.000 1 119 11 11 ILE N N 121.341 0.000 1 120 12 12 ALA H H 7.621 0.000 1 121 12 12 ALA HA H 4.226 0.000 1 122 12 12 ALA HB H 1.539 0.000 1 123 12 12 ALA C C 180.620 0.000 1 124 12 12 ALA CA C 55.395 0.000 1 125 12 12 ALA CB C 17.652 0.000 1 126 12 12 ALA N N 121.286 0.000 1 127 13 13 LEU H H 8.059 0.000 1 128 13 13 LEU HA H 4.242 0.000 1 129 13 13 LEU HB2 H 2.047 0.000 2 130 13 13 LEU HB3 H 1.906 0.000 2 131 13 13 LEU HG H 1.690 0.000 1 132 13 13 LEU HD1 H 0.970 0.000 2 133 13 13 LEU HD2 H 0.987 0.000 2 134 13 13 LEU C C 179.680 0.000 1 135 13 13 LEU CA C 58.080 0.000 1 136 13 13 LEU CB C 42.248 0.000 1 137 13 13 LEU CG C 26.917 0.000 1 138 13 13 LEU CD1 C 24.143 0.000 2 139 13 13 LEU CD2 C 25.332 0.000 2 140 13 13 LEU N N 121.409 0.000 1 141 14 14 CYS H H 8.609 0.000 1 142 14 14 CYS HA H 3.957 0.000 1 143 14 14 CYS HB2 H 3.408 0.000 2 144 14 14 CYS HB3 H 2.433 0.000 2 145 14 14 CYS C C 176.960 0.000 1 146 14 14 CYS CA C 64.894 0.000 1 147 14 14 CYS CB C 26.856 0.000 1 148 14 14 CYS N N 118.943 0.000 1 149 15 15 GLU H H 8.554 0.000 1 150 15 15 GLU HA H 3.817 0.000 1 151 15 15 GLU HB2 H 2.313 0.000 2 152 15 15 GLU HB3 H 2.006 0.000 2 153 15 15 GLU HG2 H 2.656 0.000 2 154 15 15 GLU HG3 H 2.022 0.000 2 155 15 15 GLU C C 179.240 0.000 1 156 15 15 GLU CA C 60.194 0.000 1 157 15 15 GLU CB C 29.087 0.000 1 158 15 15 GLU CG C 37.456 0.000 1 159 15 15 GLU N N 118.396 0.000 1 160 16 16 GLU H H 8.144 0.000 1 161 16 16 GLU HA H 4.124 0.000 1 162 16 16 GLU HB2 H 2.224 0.000 1 163 16 16 GLU HB3 H 2.224 0.000 1 164 16 16 GLU HG2 H 2.335 0.000 2 165 16 16 GLU HG3 H 2.236 0.000 2 166 16 16 GLU C C 179.200 0.000 1 167 16 16 GLU CA C 59.490 0.000 1 168 16 16 GLU CB C 29.275 0.000 1 169 16 16 GLU CG C 35.982 0.000 1 170 16 16 GLU N N 121.571 0.000 1 171 17 17 HIS H H 8.405 0.000 1 172 17 17 HIS HA H 4.193 0.000 1 173 17 17 HIS HB2 H 3.123 0.000 2 174 17 17 HIS HB3 H 2.912 0.000 2 175 17 17 HIS HD2 H 6.856 0.000 1 176 17 17 HIS C C 178.940 0.000 1 177 17 17 HIS CA C 60.310 0.000 1 178 17 17 HIS CB C 31.225 0.000 1 179 17 17 HIS CD2 C 118.573 0.000 1 180 17 17 HIS N N 119.725 0.000 1 181 18 18 ALA H H 8.553 0.000 1 182 18 18 ALA HA H 4.139 0.000 1 183 18 18 ALA HB H 1.454 0.000 1 184 18 18 ALA C C 179.320 0.000 1 185 18 18 ALA CA C 55.615 0.000 1 186 18 18 ALA CB C 17.600 0.000 1 187 18 18 ALA N N 122.231 0.000 1 188 19 19 LYS H H 8.032 0.000 1 189 19 19 LYS HA H 4.135 0.000 1 190 19 19 LYS HB2 H 1.998 0.000 1 191 19 19 LYS HB3 H 1.998 0.000 1 192 19 19 LYS HG2 H 1.611 0.000 2 193 19 19 LYS HG3 H 1.467 0.000 2 194 19 19 LYS HD2 H 1.736 0.000 1 195 19 19 LYS HD3 H 1.736 0.000 1 196 19 19 LYS HE2 H 2.977 0.000 1 197 19 19 LYS HE3 H 2.977 0.000 1 198 19 19 LYS C C 180.680 0.000 1 199 19 19 LYS CA C 59.455 0.000 1 200 19 19 LYS CB C 32.192 0.000 1 201 19 19 LYS CG C 25.039 0.000 1 202 19 19 LYS CD C 29.231 0.000 1 203 19 19 LYS CE C 41.868 0.000 1 204 19 19 LYS N N 118.599 0.000 1 205 20 20 LYS H H 8.081 0.000 1 206 20 20 LYS HA H 4.101 0.000 1 207 20 20 LYS HB2 H 1.905 0.000 1 208 20 20 LYS HB3 H 1.905 0.000 1 209 20 20 LYS HG2 H 1.565 0.000 2 210 20 20 LYS HG3 H 1.496 0.000 2 211 20 20 LYS HD2 H 1.646 0.000 1 212 20 20 LYS HD3 H 1.646 0.000 1 213 20 20 LYS HE2 H 2.928 0.000 1 214 20 20 LYS HE3 H 2.928 0.000 1 215 20 20 LYS C C 177.160 0.000 1 216 20 20 LYS CA C 58.745 0.000 1 217 20 20 LYS CB C 32.375 0.000 1 218 20 20 LYS CG C 25.116 0.000 1 219 20 20 LYS CD C 29.125 0.000 1 220 20 20 LYS CE C 41.825 0.000 1 221 20 20 LYS N N 119.453 0.000 1 222 21 21 ASN H H 7.465 0.000 1 223 21 21 ASN HA H 4.736 0.000 1 224 21 21 ASN HB2 H 2.861 0.000 2 225 21 21 ASN HB3 H 2.524 0.000 2 226 21 21 ASN C C 173.010 0.000 1 227 21 21 ASN CA C 53.384 0.000 1 228 21 21 ASN CB C 40.055 0.000 1 229 21 21 ASN N N 115.248 0.000 1 230 22 22 GLN H H 7.880 0.000 1 231 22 22 GLN HA H 3.930 0.000 1 232 22 22 GLN HB2 H 2.246 0.000 1 233 22 22 GLN HB3 H 2.246 0.000 1 234 22 22 GLN HG2 H 2.325 0.000 1 235 22 22 GLN HG3 H 2.325 0.000 1 236 22 22 GLN C C 174.190 0.000 1 237 22 22 GLN CA C 56.943 0.000 1 238 22 22 GLN CB C 26.335 0.000 1 239 22 22 GLN CG C 34.482 0.000 1 240 22 22 GLN N N 116.154 0.000 1 241 23 23 ALA H H 8.478 0.000 1 242 23 23 ALA HA H 4.591 0.000 1 243 23 23 ALA HB H 1.340 0.000 1 244 23 23 ALA C C 176.750 0.000 1 245 23 23 ALA CA C 51.212 0.000 1 246 23 23 ALA CB C 21.274 0.000 1 247 23 23 ALA N N 120.385 0.000 1 248 24 24 HIS H H 8.473 0.000 1 249 24 24 HIS HA H 4.731 0.000 1 250 24 24 HIS HB2 H 3.154 0.000 1 251 24 24 HIS HB3 H 3.154 0.000 1 252 24 24 HIS HD2 H 7.035 0.000 1 253 24 24 HIS C C 174.800 0.000 1 254 24 24 HIS CA C 56.190 0.000 1 255 24 24 HIS CB C 31.433 0.000 1 256 24 24 HIS CD2 C 119.590 0.000 1 257 24 24 HIS N N 117.522 0.000 1 258 25 25 LYS H H 7.563 0.000 1 259 25 25 LYS HA H 4.778 0.000 1 260 25 25 LYS HB2 H 1.732 0.000 1 261 25 25 LYS HB3 H 1.732 0.000 1 262 25 25 LYS HG2 H 1.388 0.000 2 263 25 25 LYS HG3 H 1.245 0.000 2 264 25 25 LYS HD2 H 1.717 0.000 1 265 25 25 LYS HD3 H 1.717 0.000 1 266 25 25 LYS HE2 H 2.982 0.000 1 267 25 25 LYS HE3 H 2.982 0.000 1 268 25 25 LYS C C 174.540 0.000 1 269 25 25 LYS CA C 55.780 0.000 1 270 25 25 LYS CB C 36.731 0.000 1 271 25 25 LYS CG C 24.962 0.000 1 272 25 25 LYS CD C 29.261 0.000 1 273 25 25 LYS CE C 41.900 0.000 1 274 25 25 LYS N N 116.199 0.000 1 275 26 26 ILE H H 8.289 0.000 1 276 26 26 ILE HA H 4.330 0.000 1 277 26 26 ILE HB H 1.822 0.000 1 278 26 26 ILE HG12 H 1.410 0.000 2 279 26 26 ILE HG13 H 0.823 0.000 2 280 26 26 ILE HG2 H 0.860 0.000 1 281 26 26 ILE HD1 H 0.847 0.000 1 282 26 26 ILE C C 174.570 0.000 1 283 26 26 ILE CA C 60.298 0.000 1 284 26 26 ILE CB C 38.828 0.000 1 285 26 26 ILE CG1 C 28.167 0.000 1 286 26 26 ILE CG2 C 18.746 0.000 1 287 26 26 ILE CD1 C 14.071 0.000 1 288 26 26 ILE N N 122.931 0.000 1 289 27 27 GLU H H 8.985 0.000 1 290 27 27 GLU HA H 4.449 0.000 1 291 27 27 GLU HB2 H 1.951 0.000 2 292 27 27 GLU HB3 H 1.811 0.000 2 293 27 27 GLU HG2 H 2.156 0.000 2 294 27 27 GLU HG3 H 2.031 0.000 2 295 27 27 GLU C C 177.020 0.000 1 296 27 27 GLU CA C 57.284 0.000 1 297 27 27 GLU CB C 31.778 0.000 1 298 27 27 GLU CG C 36.698 0.000 1 299 27 27 GLU N N 125.830 0.000 1 300 28 28 ARG H H 7.631 0.000 1 301 28 28 ARG HA H 5.295 0.000 1 302 28 28 ARG HB2 H 1.738 0.000 2 303 28 28 ARG HB3 H 1.531 0.000 2 304 28 28 ARG HG2 H 1.453 0.000 2 305 28 28 ARG HG3 H 1.228 0.000 2 306 28 28 ARG HD2 H 3.184 0.000 2 307 28 28 ARG HD3 H 3.002 0.000 2 308 28 28 ARG C C 172.690 0.000 1 309 28 28 ARG CA C 55.383 0.000 1 310 28 28 ARG CB C 34.758 0.000 1 311 28 28 ARG CG C 27.811 0.000 1 312 28 28 ARG CD C 42.961 0.000 1 313 28 28 ARG N N 119.423 0.000 1 314 29 29 VAL H H 9.221 0.000 1 315 29 29 VAL HA H 4.416 0.000 1 316 29 29 VAL HB H 1.854 0.000 1 317 29 29 VAL HG1 H 0.776 0.000 2 318 29 29 VAL HG2 H 0.943 0.000 2 319 29 29 VAL C C 172.740 0.000 1 320 29 29 VAL CA C 60.780 0.000 1 321 29 29 VAL CB C 34.439 0.000 1 322 29 29 VAL CG1 C 21.784 0.000 2 323 29 29 VAL CG2 C 21.187 0.000 2 324 29 29 VAL N N 127.382 0.000 1 325 30 30 VAL H H 8.640 0.000 1 326 30 30 VAL HA H 5.044 0.000 1 327 30 30 VAL HB H 2.044 0.000 1 328 30 30 VAL HG1 H 0.789 0.000 2 329 30 30 VAL HG2 H 0.785 0.000 2 330 30 30 VAL C C 176.000 0.000 1 331 30 30 VAL CA C 60.766 0.000 1 332 30 30 VAL CB C 31.936 0.000 1 333 30 30 VAL CG1 C 20.339 0.000 2 334 30 30 VAL CG2 C 21.448 0.000 2 335 30 30 VAL N N 126.576 0.000 1 336 31 31 VAL H H 8.786 0.000 1 337 31 31 VAL HA H 4.938 0.000 1 338 31 31 VAL HB H 1.893 0.000 1 339 31 31 VAL HG1 H 0.782 0.000 2 340 31 31 VAL HG2 H 0.822 0.000 2 341 31 31 VAL C C 173.420 0.000 1 342 31 31 VAL CA C 58.718 0.000 1 343 31 31 VAL CB C 35.094 0.000 1 344 31 31 VAL CG1 C 22.488 0.000 2 345 31 31 VAL CG2 C 21.225 0.000 2 346 31 31 VAL N N 122.447 0.000 1 347 32 32 GLY H H 9.539 0.000 1 348 32 32 GLY HA2 H 3.405 0.000 1 349 32 32 GLY HA3 H 3.405 0.000 1 350 32 32 GLY C C 173.440 0.000 1 351 32 32 GLY CA C 43.908 0.000 1 352 32 32 GLY N N 112.059 0.000 1 353 33 33 ILE H H 8.744 0.000 1 354 33 33 ILE HA H 4.300 0.000 1 355 33 33 ILE HB H 1.465 0.000 1 356 33 33 ILE HG12 H 1.202 0.000 2 357 33 33 ILE HG13 H 0.600 0.000 2 358 33 33 ILE HG2 H 0.702 0.000 1 359 33 33 ILE HD1 H 0.094 0.000 1 360 33 33 ILE C C 176.680 0.000 1 361 33 33 ILE CA C 60.182 0.000 1 362 33 33 ILE CB C 39.102 0.000 1 363 33 33 ILE CG1 C 28.144 0.000 1 364 33 33 ILE CG2 C 17.087 0.000 1 365 33 33 ILE CD1 C 12.033 0.000 1 366 33 33 ILE N N 123.822 0.000 1 367 34 34 GLY H H 8.386 0.000 1 368 34 34 GLY HA2 H 3.307 0.000 1 369 34 34 GLY HA3 H 3.307 0.000 1 370 34 34 GLY C C 175.770 0.000 1 371 34 34 GLY CA C 46.313 0.000 1 372 34 34 GLY N N 117.215 0.000 1 373 35 35 GLU H H 8.769 0.000 1 374 35 35 GLU HA H 4.296 0.000 1 375 35 35 GLU HB2 H 2.207 0.000 2 376 35 35 GLU HB3 H 2.040 0.000 2 377 35 35 GLU HG2 H 2.430 0.000 2 378 35 35 GLU HG3 H 2.260 0.000 2 379 35 35 GLU C C 177.070 0.000 1 380 35 35 GLU CA C 58.518 0.000 1 381 35 35 GLU CB C 29.889 0.000 1 382 35 35 GLU CG C 36.254 0.000 1 383 35 35 GLU N N 124.480 0.000 1 384 36 36 ARG H H 8.486 0.000 1 385 36 36 ARG HA H 4.640 0.000 1 386 36 36 ARG HB2 H 2.134 0.000 2 387 36 36 ARG HB3 H 1.594 0.000 2 388 36 36 ARG HG2 H 1.637 0.000 2 389 36 36 ARG HG3 H 1.580 0.000 2 390 36 36 ARG HD2 H 3.147 0.000 1 391 36 36 ARG HD3 H 3.147 0.000 1 392 36 36 ARG C C 176.170 0.000 1 393 36 36 ARG CA C 54.716 0.000 1 394 36 36 ARG CB C 29.621 0.000 1 395 36 36 ARG CG C 27.760 0.000 1 396 36 36 ARG CD C 43.010 0.000 1 397 36 36 ARG N N 117.290 0.000 1 398 37 37 SER H H 7.591 0.000 1 399 37 37 SER HA H 4.145 0.000 1 400 37 37 SER HB2 H 3.838 0.000 2 401 37 37 SER HB3 H 3.614 0.000 2 402 37 37 SER C C 174.640 0.000 1 403 37 37 SER CA C 59.602 0.000 1 404 37 37 SER CB C 64.176 0.000 1 405 37 37 SER N N 114.980 0.000 1 406 38 38 ALA H H 8.660 0.000 1 407 38 38 ALA HA H 4.237 0.000 1 408 38 38 ALA HB H 1.467 0.000 1 409 38 38 ALA C C 176.890 0.000 1 410 38 38 ALA CA C 52.486 0.000 1 411 38 38 ALA CB C 17.710 0.000 1 412 38 38 ALA N N 125.361 0.000 1 413 39 39 MET H H 7.771 0.000 1 414 39 39 MET HA H 4.462 0.000 1 415 39 39 MET HB2 H 2.003 0.000 2 416 39 39 MET HB3 H 1.699 0.000 2 417 39 39 MET HG2 H 2.530 0.000 2 418 39 39 MET HG3 H 2.475 0.000 2 419 39 39 MET HE H 1.940 0.000 1 420 39 39 MET C C 174.800 0.000 1 421 39 39 MET CA C 55.732 0.000 1 422 39 39 MET CB C 35.117 0.000 1 423 39 39 MET CG C 32.213 0.000 1 424 39 39 MET CE C 17.621 0.000 1 425 39 39 MET N N 117.697 0.000 1 426 40 40 ASP H H 9.778 0.000 1 427 40 40 ASP HA H 4.712 0.000 1 428 40 40 ASP HB2 H 2.878 0.000 2 429 40 40 ASP HB3 H 2.564 0.000 2 430 40 40 ASP C C 176.880 0.000 1 431 40 40 ASP CA C 52.862 0.000 1 432 40 40 ASP CB C 41.813 0.000 1 433 40 40 ASP N N 125.730 0.000 1 434 41 41 LYS H H 8.937 0.000 1 435 41 41 LYS HA H 3.731 0.000 1 436 41 41 LYS HB2 H 1.885 0.000 2 437 41 41 LYS HB3 H 1.823 0.000 2 438 41 41 LYS HG2 H 1.570 0.000 2 439 41 41 LYS HG3 H 1.268 0.000 2 440 41 41 LYS HD2 H 1.735 0.000 2 441 41 41 LYS HD3 H 1.664 0.000 2 442 41 41 LYS HE2 H 2.867 0.000 1 443 41 41 LYS HE3 H 2.867 0.000 1 444 41 41 LYS C C 177.730 0.000 1 445 41 41 LYS CA C 60.958 0.000 1 446 41 41 LYS CB C 32.437 0.000 1 447 41 41 LYS CG C 26.209 0.000 1 448 41 41 LYS CD C 29.521 0.000 1 449 41 41 LYS CE C 41.060 0.000 1 450 41 41 LYS N N 127.294 0.000 1 451 42 42 SER H H 8.302 0.000 1 452 42 42 SER HA H 4.250 0.000 1 453 42 42 SER HB2 H 3.991 0.000 1 454 42 42 SER HB3 H 3.991 0.000 1 455 42 42 SER C C 177.390 0.000 1 456 42 42 SER CA C 61.892 0.000 1 457 42 42 SER CB C 62.394 0.000 1 458 42 42 SER N N 114.706 0.000 1 459 43 43 LEU H H 7.866 0.000 1 460 43 43 LEU HA H 4.273 0.000 1 461 43 43 LEU HB2 H 1.755 0.000 2 462 43 43 LEU HB3 H 1.561 0.000 2 463 43 43 LEU HG H 1.597 0.000 1 464 43 43 LEU HD1 H 0.929 0.000 2 465 43 43 LEU HD2 H 1.011 0.000 2 466 43 43 LEU C C 178.450 0.000 1 467 43 43 LEU CA C 56.968 0.000 1 468 43 43 LEU CB C 41.715 0.000 1 469 43 43 LEU CG C 27.833 0.000 1 470 43 43 LEU CD1 C 24.662 0.000 2 471 43 43 LEU CD2 C 23.730 0.000 2 472 43 43 LEU N N 124.468 0.000 1 473 44 44 PHE H H 8.453 0.000 1 474 44 44 PHE HA H 3.838 0.000 1 475 44 44 PHE HB2 H 3.388 0.000 2 476 44 44 PHE HB3 H 2.957 0.000 2 477 44 44 PHE HD1 H 7.021 0.000 1 478 44 44 PHE HD2 H 7.021 0.000 1 479 44 44 PHE HE1 H 7.022 0.000 1 480 44 44 PHE HE2 H 7.022 0.000 1 481 44 44 PHE HZ H 7.065 0.000 1 482 44 44 PHE C C 176.410 0.000 1 483 44 44 PHE CA C 61.806 0.000 1 484 44 44 PHE CB C 40.148 0.000 1 485 44 44 PHE CD1 C 132.000 0.000 1 486 44 44 PHE CD2 C 132.000 0.000 1 487 44 44 PHE CE1 C 130.983 0.000 1 488 44 44 PHE CE2 C 130.983 0.000 1 489 44 44 PHE CZ C 128.867 0.000 1 490 44 44 PHE N N 121.291 0.000 1 491 45 45 VAL H H 8.353 0.000 1 492 45 45 VAL HA H 3.507 0.000 1 493 45 45 VAL HB H 2.181 0.000 1 494 45 45 VAL HG1 H 1.033 0.000 2 495 45 45 VAL HG2 H 1.199 0.000 2 496 45 45 VAL C C 178.080 0.000 1 497 45 45 VAL CA C 67.182 0.000 1 498 45 45 VAL CB C 32.001 0.000 1 499 45 45 VAL CG1 C 23.518 0.000 2 500 45 45 VAL CG2 C 21.301 0.000 2 501 45 45 VAL N N 117.922 0.000 1 502 46 46 SER H H 7.957 0.000 1 503 46 46 SER C C 177.320 0.000 1 504 46 46 SER N N 114.462 0.000 1 505 47 47 ALA H H 8.517 0.000 1 506 47 47 ALA HA H 3.931 0.000 1 507 47 47 ALA HB H 1.116 0.000 1 508 47 47 ALA C C 178.820 0.000 1 509 47 47 ALA CA C 54.979 0.000 1 510 47 47 ALA CB C 17.346 0.000 1 511 47 47 ALA N N 124.169 0.000 1 512 48 48 PHE H H 8.484 0.000 1 513 48 48 PHE HA H 3.776 0.000 1 514 48 48 PHE HB2 H 3.238 0.000 2 515 48 48 PHE HB3 H 2.700 0.000 2 516 48 48 PHE HD1 H 7.015 0.000 1 517 48 48 PHE HD2 H 7.015 0.000 1 518 48 48 PHE HE1 H 7.194 0.000 1 519 48 48 PHE HE2 H 7.194 0.000 1 520 48 48 PHE HZ H 6.914 0.000 1 521 48 48 PHE C C 176.580 0.000 1 522 48 48 PHE CA C 63.007 0.000 1 523 48 48 PHE CB C 39.366 0.000 1 524 48 48 PHE CD1 C 132.238 0.000 1 525 48 48 PHE CD2 C 132.238 0.000 1 526 48 48 PHE CE1 C 131.229 0.000 1 527 48 48 PHE CE2 C 131.229 0.000 1 528 48 48 PHE CZ C 128.513 0.000 1 529 48 48 PHE N N 120.944 0.000 1 530 49 49 GLU H H 8.592 0.000 1 531 49 49 GLU HA H 3.722 0.000 1 532 49 49 GLU HB2 H 2.289 0.000 2 533 49 49 GLU HB3 H 2.114 0.000 2 534 49 49 GLU HG2 H 2.782 0.000 2 535 49 49 GLU HG3 H 2.296 0.000 2 536 49 49 GLU C C 178.470 0.000 1 537 49 49 GLU CA C 59.689 0.000 1 538 49 49 GLU CB C 29.277 0.000 1 539 49 49 GLU CG C 37.212 0.000 1 540 49 49 GLU N N 116.941 0.000 1 541 50 50 THR H H 7.771 0.000 1 542 50 50 THR HA H 4.098 0.000 1 543 50 50 THR HB H 4.045 0.000 1 544 50 50 THR HG2 H 1.037 0.000 1 545 50 50 THR C C 176.580 0.000 1 546 50 50 THR CA C 65.758 0.000 1 547 50 50 THR CB C 68.966 0.000 1 548 50 50 THR CG2 C 21.067 0.000 1 549 50 50 THR N N 114.395 0.000 1 550 51 51 PHE H H 8.723 0.000 1 551 51 51 PHE HA H 4.333 0.000 1 552 51 51 PHE HB2 H 2.983 0.000 2 553 51 51 PHE HB3 H 2.724 0.000 2 554 51 51 PHE HD1 H 7.157 0.000 1 555 51 51 PHE HD2 H 7.157 0.000 1 556 51 51 PHE HE1 H 7.108 0.000 1 557 51 51 PHE HE2 H 7.108 0.000 1 558 51 51 PHE C C 179.170 0.000 1 559 51 51 PHE CA C 59.981 0.000 1 560 51 51 PHE CB C 38.275 0.000 1 561 51 51 PHE CD1 C 130.829 0.000 1 562 51 51 PHE CD2 C 130.829 0.000 1 563 51 51 PHE CE1 C 129.732 0.000 1 564 51 51 PHE CE2 C 129.732 0.000 1 565 51 51 PHE N N 120.480 0.000 1 566 52 52 ARG H H 8.585 0.000 1 567 52 52 ARG HA H 3.635 0.000 1 568 52 52 ARG C C 176.310 0.000 1 569 52 52 ARG CA C 59.188 0.000 1 570 52 52 ARG N N 119.172 0.000 1 571 53 53 GLU H H 6.742 0.000 1 572 53 53 GLU HA H 4.001 0.000 1 573 53 53 GLU HB2 H 2.154 0.000 2 574 53 53 GLU HB3 H 1.994 0.000 2 575 53 53 GLU HG2 H 2.502 0.000 2 576 53 53 GLU HG3 H 2.353 0.000 2 577 53 53 GLU C C 177.130 0.000 1 578 53 53 GLU CA C 57.873 0.000 1 579 53 53 GLU CB C 29.698 0.000 1 580 53 53 GLU CG C 35.998 0.000 1 581 53 53 GLU N N 115.408 0.000 1 582 54 54 GLU H H 7.211 0.000 1 583 54 54 GLU HA H 4.312 0.000 1 584 54 54 GLU HB2 H 2.281 0.000 2 585 54 54 GLU HB3 H 1.867 0.000 2 586 54 54 GLU HG2 H 2.298 0.000 2 587 54 54 GLU HG3 H 2.186 0.000 2 588 54 54 GLU C C 175.520 0.000 1 589 54 54 GLU CA C 55.642 0.000 1 590 54 54 GLU CB C 30.026 0.000 1 591 54 54 GLU CG C 36.173 0.000 1 592 54 54 GLU N N 114.555 0.000 1 593 55 55 SER H H 7.384 0.000 1 594 55 55 SER HA H 4.708 0.000 1 595 55 55 SER HB2 H 3.689 0.000 1 596 55 55 SER HB3 H 3.689 0.000 1 597 55 55 SER C C 174.610 0.000 1 598 55 55 SER CA C 55.362 0.000 1 599 55 55 SER CB C 63.816 0.000 1 600 55 55 SER N N 114.321 0.000 1 601 56 56 LEU H H 8.806 0.000 1 602 56 56 LEU HA H 4.125 0.000 1 603 56 56 LEU HB2 H 1.796 0.000 2 604 56 56 LEU HB3 H 1.696 0.000 2 605 56 56 LEU HG H 1.784 0.000 1 606 56 56 LEU HD1 H 0.932 0.000 2 607 56 56 LEU HD2 H 0.986 0.000 2 608 56 56 LEU C C 179.450 0.000 1 609 56 56 LEU CA C 58.276 0.000 1 610 56 56 LEU CB C 41.822 0.000 1 611 56 56 LEU CG C 27.150 0.000 1 612 56 56 LEU CD1 C 24.716 0.000 2 613 56 56 LEU CD2 C 23.719 0.000 2 614 56 56 LEU N N 129.462 0.000 1 615 57 57 VAL H H 7.915 0.000 1 616 57 57 VAL HA H 4.322 0.000 1 617 57 57 VAL HB H 1.976 0.000 1 618 57 57 VAL HG1 H 1.043 0.000 2 619 57 57 VAL HG2 H 0.915 0.000 2 620 57 57 VAL C C 177.870 0.000 1 621 57 57 VAL CA C 63.896 0.000 1 622 57 57 VAL CB C 33.105 0.000 1 623 57 57 VAL CG1 C 21.716 0.000 2 624 57 57 VAL CG2 C 21.336 0.000 2 625 57 57 VAL N N 112.295 0.000 1 626 58 58 CYS H H 7.774 0.000 1 627 58 58 CYS HA H 4.599 0.000 1 628 58 58 CYS HB2 H 3.050 0.000 2 629 58 58 CYS HB3 H 2.747 0.000 2 630 58 58 CYS C C 174.920 0.000 1 631 58 58 CYS CA C 59.831 0.000 1 632 58 58 CYS CB C 28.095 0.000 1 633 58 58 CYS N N 115.357 0.000 1 634 59 59 LYS H H 7.408 0.000 1 635 59 59 LYS HA H 3.836 0.000 1 636 59 59 LYS HB2 H 2.009 0.000 2 637 59 59 LYS HB3 H 1.823 0.000 2 638 59 59 LYS HG2 H 1.461 0.000 2 639 59 59 LYS HG3 H 1.381 0.000 2 640 59 59 LYS HD2 H 1.716 0.000 1 641 59 59 LYS HD3 H 1.716 0.000 1 642 59 59 LYS HE2 H 3.056 0.000 1 643 59 59 LYS HE3 H 3.056 0.000 1 644 59 59 LYS C C 175.610 0.000 1 645 59 59 LYS CA C 60.251 0.000 1 646 59 59 LYS CB C 32.582 0.000 1 647 59 59 LYS CG C 23.782 0.000 1 648 59 59 LYS CD C 29.368 0.000 1 649 59 59 LYS CE C 41.895 0.000 1 650 59 59 LYS N N 120.965 0.000 1 651 60 60 ASP H H 8.287 0.000 1 652 60 60 ASP C C 176.190 0.000 1 653 60 60 ASP N N 115.377 0.000 1 654 61 61 ALA H H 7.859 0.000 1 655 61 61 ALA HA H 4.074 0.000 1 656 61 61 ALA HB H 1.352 0.000 1 657 61 61 ALA C C 176.750 0.000 1 658 61 61 ALA CA C 53.129 0.000 1 659 61 61 ALA CB C 19.461 0.000 1 660 61 61 ALA N N 124.369 0.000 1 661 62 62 ILE H H 7.776 0.000 1 662 62 62 ILE HA H 4.138 0.000 1 663 62 62 ILE HB H 1.768 0.000 1 664 62 62 ILE HG12 H 1.730 0.000 2 665 62 62 ILE HG13 H 1.314 0.000 2 666 62 62 ILE HG2 H 0.888 0.000 1 667 62 62 ILE HD1 H 0.927 0.000 1 668 62 62 ILE C C 174.000 0.000 1 669 62 62 ILE CA C 60.389 0.000 1 670 62 62 ILE CB C 39.910 0.000 1 671 62 62 ILE CG1 C 27.910 0.000 1 672 62 62 ILE CG2 C 17.649 0.000 1 673 62 62 ILE CD1 C 13.071 0.000 1 674 62 62 ILE N N 122.652 0.000 1 675 63 63 LEU H H 8.342 0.000 1 676 63 63 LEU HA H 4.871 0.000 1 677 63 63 LEU HB2 H 1.514 0.000 2 678 63 63 LEU HB3 H 0.413 0.000 2 679 63 63 LEU HG H 1.063 0.000 1 680 63 63 LEU HD1 H 0.313 0.000 2 681 63 63 LEU HD2 H 0.565 0.000 2 682 63 63 LEU C C 174.870 0.000 1 683 63 63 LEU CA C 53.142 0.000 1 684 63 63 LEU CB C 43.300 0.000 1 685 63 63 LEU CG C 26.838 0.000 1 686 63 63 LEU CD1 C 26.851 0.000 2 687 63 63 LEU CD2 C 22.940 0.000 2 688 63 63 LEU N N 128.274 0.000 1 689 64 64 ASP H H 9.072 0.000 1 690 64 64 ASP HA H 5.019 0.000 1 691 64 64 ASP HB2 H 2.602 0.000 2 692 64 64 ASP HB3 H 2.390 0.000 2 693 64 64 ASP C C 173.980 0.000 1 694 64 64 ASP CA C 52.916 0.000 1 695 64 64 ASP CB C 44.264 0.000 1 696 64 64 ASP N N 129.422 0.000 1 697 65 65 ILE H H 8.219 0.000 1 698 65 65 ILE HA H 4.729 0.000 1 699 65 65 ILE HB H 1.601 0.000 1 700 65 65 ILE HG12 H 1.404 0.000 2 701 65 65 ILE HG13 H 0.707 0.000 2 702 65 65 ILE HG2 H 0.596 0.000 1 703 65 65 ILE HD1 H 0.733 0.000 1 704 65 65 ILE C C 175.850 0.000 1 705 65 65 ILE CA C 59.583 0.000 1 706 65 65 ILE CB C 40.035 0.000 1 707 65 65 ILE CG1 C 27.343 0.000 1 708 65 65 ILE CG2 C 17.756 0.000 1 709 65 65 ILE CD1 C 13.893 0.000 1 710 65 65 ILE N N 120.773 0.000 1 711 66 66 VAL H H 9.307 0.000 1 712 66 66 VAL HA H 4.145 0.000 1 713 66 66 VAL HB H 1.797 0.000 1 714 66 66 VAL HG1 H 0.690 0.000 2 715 66 66 VAL HG2 H 0.766 0.000 2 716 66 66 VAL C C 174.830 0.000 1 717 66 66 VAL CA C 60.588 0.000 1 718 66 66 VAL CB C 34.115 0.000 1 719 66 66 VAL CG1 C 20.655 0.000 2 720 66 66 VAL CG2 C 20.825 0.000 2 721 66 66 VAL N N 130.267 0.000 1 722 67 67 ASP H H 8.572 0.000 1 723 67 67 ASP HA H 4.822 0.000 1 724 67 67 ASP HB2 H 2.558 0.000 2 725 67 67 ASP HB3 H 2.508 0.000 2 726 67 67 ASP C C 175.750 0.000 1 727 67 67 ASP CA C 54.320 0.000 1 728 67 67 ASP CB C 41.334 0.000 1 729 67 67 ASP N N 127.188 0.000 1 730 68 68 GLU H H 7.801 0.000 1 731 68 68 GLU HA H 4.577 0.000 1 732 68 68 GLU HB2 H 1.724 0.000 1 733 68 68 GLU HB3 H 1.724 0.000 1 734 68 68 GLU HG2 H 2.049 0.000 2 735 68 68 GLU HG3 H 1.786 0.000 2 736 68 68 GLU C C 175.280 0.000 1 737 68 68 GLU CA C 56.139 0.000 1 738 68 68 GLU CB C 31.496 0.000 1 739 68 68 GLU CG C 38.186 0.000 1 740 68 68 GLU N N 123.301 0.000 1 741 69 69 LYS H H 8.510 0.000 1 742 69 69 LYS HA H 4.271 0.000 1 743 69 69 LYS HB2 H 1.934 0.000 2 744 69 69 LYS HB3 H 1.543 0.000 2 745 69 69 LYS HG2 H 1.509 0.000 2 746 69 69 LYS HG3 H 1.467 0.000 2 747 69 69 LYS HD2 H 1.636 0.000 1 748 69 69 LYS HD3 H 1.636 0.000 1 749 69 69 LYS HE2 H 3.051 0.000 2 750 69 69 LYS HE3 H 2.980 0.000 2 751 69 69 LYS C C 176.360 0.000 1 752 69 69 LYS CA C 55.093 0.000 1 753 69 69 LYS CB C 32.986 0.000 1 754 69 69 LYS CG C 24.918 0.000 1 755 69 69 LYS CD C 28.253 0.000 1 756 69 69 LYS CE C 41.889 0.000 1 757 69 69 LYS N N 124.284 0.000 1 758 70 70 VAL H H 8.605 0.000 1 759 70 70 VAL HA H 4.303 0.000 1 760 70 70 VAL HB H 1.821 0.000 1 761 70 70 VAL HG1 H 0.668 0.000 2 762 70 70 VAL HG2 H 0.989 0.000 2 763 70 70 VAL C C 174.920 0.000 1 764 70 70 VAL CA C 63.103 0.000 1 765 70 70 VAL CB C 32.151 0.000 1 766 70 70 VAL CG1 C 22.959 0.000 2 767 70 70 VAL CG2 C 21.513 0.000 2 768 70 70 VAL N N 119.526 0.000 1 769 71 71 GLU H H 7.730 0.000 1 770 71 71 GLU HA H 4.479 0.000 1 771 71 71 GLU HB2 H 1.884 0.000 2 772 71 71 GLU HB3 H 1.438 0.000 2 773 71 71 GLU HG2 H 1.925 0.000 2 774 71 71 GLU HG3 H 1.817 0.000 2 775 71 71 GLU C C 173.010 0.000 1 776 71 71 GLU CA C 55.049 0.000 1 777 71 71 GLU CB C 34.527 0.000 1 778 71 71 GLU CG C 38.205 0.000 1 779 71 71 GLU N N 126.180 0.000 1 780 72 72 LEU H H 8.485 0.000 1 781 72 72 LEU HA H 5.221 0.000 1 782 72 72 LEU HB2 H 0.763 0.000 2 783 72 72 LEU HB3 H 0.555 0.000 2 784 72 72 LEU HG H 1.032 0.000 1 785 72 72 LEU HD1 H 0.592 0.000 2 786 72 72 LEU HD2 H 0.560 0.000 2 787 72 72 LEU C C 174.650 0.000 1 788 72 72 LEU CA C 52.530 0.000 1 789 72 72 LEU CB C 45.413 0.000 1 790 72 72 LEU CG C 27.673 0.000 1 791 72 72 LEU CD1 C 26.154 0.000 2 792 72 72 LEU CD2 C 24.741 0.000 2 793 72 72 LEU N N 123.777 0.000 1 794 73 73 GLU H H 8.762 0.000 1 795 73 73 GLU HA H 5.132 0.000 1 796 73 73 GLU HB2 H 1.810 0.000 2 797 73 73 GLU HB3 H 1.729 0.000 2 798 73 73 GLU HG2 H 1.961 0.000 2 799 73 73 GLU HG3 H 1.688 0.000 2 800 73 73 GLU C C 174.860 0.000 1 801 73 73 GLU CA C 53.656 0.000 1 802 73 73 GLU CB C 33.871 0.000 1 803 73 73 GLU CG C 36.139 0.000 1 804 73 73 GLU N N 118.699 0.000 1 805 74 74 CYS H H 9.342 0.000 1 806 74 74 CYS HA H 4.674 0.000 1 807 74 74 CYS HB2 H 3.437 0.000 2 808 74 74 CYS HB3 H 3.090 0.000 2 809 74 74 CYS C C 178.370 0.000 1 810 74 74 CYS CA C 59.261 0.000 1 811 74 74 CYS CB C 32.459 0.000 1 812 74 74 CYS N N 128.372 0.000 1 813 75 75 LYS H H 9.322 0.000 1 814 75 75 LYS HA H 4.282 0.000 1 815 75 75 LYS HB2 H 1.870 0.000 2 816 75 75 LYS HB3 H 1.816 0.000 2 817 75 75 LYS HG2 H 1.513 0.000 2 818 75 75 LYS HG3 H 1.427 0.000 2 819 75 75 LYS HD2 H 1.602 0.000 1 820 75 75 LYS HD3 H 1.602 0.000 1 821 75 75 LYS HE2 H 2.961 0.000 2 822 75 75 LYS HE3 H 2.829 0.000 2 823 75 75 LYS C C 176.780 0.000 1 824 75 75 LYS CA C 56.911 0.000 1 825 75 75 LYS CB C 31.269 0.000 1 826 75 75 LYS CG C 24.471 0.000 1 827 75 75 LYS CD C 27.852 0.000 1 828 75 75 LYS CE C 41.445 0.000 1 829 75 75 LYS N N 129.273 0.000 1 830 76 76 ASP H H 9.171 0.000 1 831 76 76 ASP HA H 4.951 0.000 1 832 76 76 ASP HB2 H 2.812 0.000 2 833 76 76 ASP HB3 H 2.636 0.000 2 834 76 76 ASP C C 177.530 0.000 1 835 76 76 ASP CA C 56.618 0.000 1 836 76 76 ASP CB C 42.075 0.000 1 837 76 76 ASP N N 122.154 0.000 1 838 77 77 CYS H H 9.864 0.000 1 839 77 77 CYS HA H 5.170 0.000 1 840 77 77 CYS HB2 H 3.266 0.000 2 841 77 77 CYS HB3 H 2.668 0.000 2 842 77 77 CYS C C 177.200 0.000 1 843 77 77 CYS CA C 59.028 0.000 1 844 77 77 CYS CB C 32.215 0.000 1 845 77 77 CYS N N 123.998 0.000 1 846 78 78 SER H H 7.656 0.000 1 847 78 78 SER HA H 4.569 0.000 1 848 78 78 SER HB2 H 4.392 0.000 2 849 78 78 SER HB3 H 4.116 0.000 2 850 78 78 SER C C 172.860 0.000 1 851 78 78 SER CA C 62.043 0.000 1 852 78 78 SER CB C 61.919 0.000 1 853 78 78 SER N N 115.889 0.000 1 854 79 79 HIS H H 8.911 0.000 1 855 79 79 HIS HA H 4.656 0.000 1 856 79 79 HIS HB2 H 3.327 0.000 2 857 79 79 HIS HB3 H 3.174 0.000 2 858 79 79 HIS HD2 H 6.502 0.000 1 859 79 79 HIS C C 173.190 0.000 1 860 79 79 HIS CA C 58.181 0.000 1 861 79 79 HIS CB C 32.922 0.000 1 862 79 79 HIS CD2 C 118.484 0.000 1 863 79 79 HIS N N 125.349 0.000 1 864 80 80 VAL H H 7.049 0.000 1 865 80 80 VAL HA H 5.226 0.000 1 866 80 80 VAL HB H 1.772 0.000 1 867 80 80 VAL HG1 H 0.964 0.000 2 868 80 80 VAL HG2 H 0.786 0.000 2 869 80 80 VAL C C 175.300 0.000 1 870 80 80 VAL CA C 60.427 0.000 1 871 80 80 VAL CB C 34.319 0.000 1 872 80 80 VAL CG1 C 21.175 0.000 2 873 80 80 VAL CG2 C 21.170 0.000 2 874 80 80 VAL N N 125.301 0.000 1 875 81 81 PHE H H 8.871 0.000 1 876 81 81 PHE HA H 4.845 0.000 1 877 81 81 PHE HB2 H 2.830 0.000 1 878 81 81 PHE HB3 H 2.830 0.000 1 879 81 81 PHE HD1 H 6.901 0.000 1 880 81 81 PHE HD2 H 6.901 0.000 1 881 81 81 PHE HE1 H 7.337 0.000 1 882 81 81 PHE HE2 H 7.337 0.000 1 883 81 81 PHE HZ H 7.671 0.000 1 884 81 81 PHE C C 171.790 0.000 1 885 81 81 PHE CA C 55.347 0.000 1 886 81 81 PHE CB C 40.600 0.000 1 887 81 81 PHE CD1 C 134.117 0.000 1 888 81 81 PHE CD2 C 134.117 0.000 1 889 81 81 PHE CE1 C 130.668 0.000 1 890 81 81 PHE CE2 C 130.668 0.000 1 891 81 81 PHE CZ C 130.635 0.000 1 892 81 81 PHE N N 122.346 0.000 1 893 82 82 LYS H H 8.643 0.000 1 894 82 82 LYS HA H 5.007 0.000 1 895 82 82 LYS HB2 H 1.806 0.000 1 896 82 82 LYS HB3 H 1.806 0.000 1 897 82 82 LYS HG2 H 1.582 0.000 2 898 82 82 LYS HG3 H 1.407 0.000 2 899 82 82 LYS HD2 H 1.629 0.000 1 900 82 82 LYS HD3 H 1.629 0.000 1 901 82 82 LYS HE2 H 2.962 0.000 2 902 82 82 LYS HE3 H 2.838 0.000 2 903 82 82 LYS C C 174.780 0.000 1 904 82 82 LYS CA C 52.654 0.000 1 905 82 82 LYS CB C 32.566 0.000 1 906 82 82 LYS CG C 25.050 0.000 1 907 82 82 LYS CD C 29.452 0.000 1 908 82 82 LYS CE C 42.072 0.000 1 909 82 82 LYS N N 121.091 0.000 1 910 83 83 PRO HA H 4.671 0.000 1 911 83 83 PRO HB2 H 2.245 0.000 2 912 83 83 PRO HB3 H 2.165 0.000 2 913 83 83 PRO HG2 H 1.894 0.000 2 914 83 83 PRO HG3 H 1.650 0.000 2 915 83 83 PRO HD2 H 3.872 0.000 2 916 83 83 PRO HD3 H 3.070 0.000 2 917 83 83 PRO C C 177.130 0.000 1 918 83 83 PRO CA C 62.564 0.000 1 919 83 83 PRO CB C 32.700 0.000 1 920 83 83 PRO CG C 27.119 0.000 1 921 83 83 PRO CD C 50.539 0.000 1 922 84 84 ASN H H 8.963 0.000 1 923 84 84 ASN HA H 4.709 0.000 1 924 84 84 ASN HB2 H 2.931 0.000 1 925 84 84 ASN HB3 H 2.931 0.000 1 926 84 84 ASN C C 174.870 0.000 1 927 84 84 ASN CA C 53.396 0.000 1 928 84 84 ASN CB C 39.123 0.000 1 929 84 84 ASN N N 119.504 0.000 1 930 85 85 ALA H H 8.101 0.000 1 931 85 85 ALA HA H 4.377 0.000 1 932 85 85 ALA HB H 1.453 0.000 1 933 85 85 ALA C C 177.270 0.000 1 934 85 85 ALA CA C 52.527 0.000 1 935 85 85 ALA CB C 19.641 0.000 1 936 85 85 ALA N N 122.442 0.000 1 937 86 86 LEU H H 8.184 0.000 1 938 86 86 LEU HA H 4.194 0.000 1 939 86 86 LEU HB2 H 1.665 0.000 2 940 86 86 LEU HB3 H 1.575 0.000 2 941 86 86 LEU HG H 1.632 0.000 1 942 86 86 LEU HD1 H 0.867 0.000 2 943 86 86 LEU HD2 H 0.919 0.000 2 944 86 86 LEU C C 176.620 0.000 1 945 86 86 LEU CA C 55.602 0.000 1 946 86 86 LEU CB C 41.637 0.000 1 947 86 86 LEU CG C 27.123 0.000 1 948 86 86 LEU CD1 C 25.026 0.000 2 949 86 86 LEU CD2 C 23.361 0.000 2 950 86 86 LEU N N 118.719 0.000 1 951 87 87 ASP H H 7.896 0.000 1 952 87 87 ASP HA H 4.608 0.000 1 953 87 87 ASP HB2 H 2.755 0.000 2 954 87 87 ASP HB3 H 2.574 0.000 2 955 87 87 ASP C C 175.510 0.000 1 956 87 87 ASP CA C 53.524 0.000 1 957 87 87 ASP CB C 40.894 0.000 1 958 87 87 ASP N N 118.550 0.000 1 959 88 88 TYR H H 7.900 0.000 1 960 88 88 TYR HA H 4.554 0.000 1 961 88 88 TYR HB2 H 3.036 0.000 2 962 88 88 TYR HB3 H 3.117 0.000 2 963 88 88 TYR HD1 H 7.050 0.000 1 964 88 88 TYR HD2 H 7.050 0.000 1 965 88 88 TYR HE1 H 6.796 0.000 1 966 88 88 TYR HE2 H 6.796 0.000 1 967 88 88 TYR C C 176.120 0.000 1 968 88 88 TYR CA C 57.430 0.000 1 969 88 88 TYR CB C 38.082 0.000 1 970 88 88 TYR CD1 C 132.587 0.000 1 971 88 88 TYR CD2 C 132.587 0.000 1 972 88 88 TYR CE1 C 118.224 0.000 1 973 88 88 TYR CE2 C 118.224 0.000 1 974 88 88 TYR N N 121.518 0.000 1 975 89 89 GLY H H 8.292 0.000 1 976 89 89 GLY HA2 H 3.790 0.000 1 977 89 89 GLY HA3 H 3.790 0.000 1 978 89 89 GLY C C 172.820 0.000 1 979 89 89 GLY CA C 45.785 0.000 1 980 89 89 GLY N N 108.085 0.000 1 981 90 90 VAL H H 7.069 0.000 1 982 90 90 VAL HA H 4.819 0.000 1 983 90 90 VAL HB H 1.759 0.000 1 984 90 90 VAL HG1 H 0.666 0.000 2 985 90 90 VAL HG2 H 0.732 0.000 2 986 90 90 VAL C C 174.540 0.000 1 987 90 90 VAL CA C 58.966 0.000 1 988 90 90 VAL CB C 35.604 0.000 1 989 90 90 VAL CG1 C 20.982 0.000 2 990 90 90 VAL CG2 C 19.855 0.000 2 991 90 90 VAL N N 113.883 0.000 1 992 91 91 CYS H H 9.071 0.000 1 993 91 91 CYS HA H 4.130 0.000 1 994 91 91 CYS HB2 H 2.971 0.000 2 995 91 91 CYS HB3 H 3.020 0.000 2 996 91 91 CYS C C 178.000 0.000 1 997 91 91 CYS CA C 60.400 0.000 1 998 91 91 CYS CB C 31.148 0.000 1 999 91 91 CYS N N 126.163 0.000 1 1000 92 92 GLU H H 5.674 0.000 1 1001 92 92 GLU HA H 4.076 0.000 1 1002 92 92 GLU HB2 H 1.743 0.000 2 1003 92 92 GLU HB3 H 1.588 0.000 2 1004 92 92 GLU HG2 H 1.668 0.000 2 1005 92 92 GLU HG3 H 1.044 0.000 2 1006 92 92 GLU C C 174.530 0.000 1 1007 92 92 GLU CA C 57.389 0.000 1 1008 92 92 GLU CB C 28.793 0.000 1 1009 92 92 GLU CG C 34.084 0.000 1 1010 92 92 GLU N N 126.586 0.000 1 1011 93 93 LYS H H 8.986 0.000 1 1012 93 93 LYS HA H 4.079 0.000 1 1013 93 93 LYS HB2 H 1.514 0.000 2 1014 93 93 LYS HB3 H 0.874 0.000 2 1015 93 93 LYS HG2 H 0.805 0.000 2 1016 93 93 LYS HG3 H 0.734 0.000 2 1017 93 93 LYS HD2 H 1.371 0.000 2 1018 93 93 LYS HD3 H 1.119 0.000 2 1019 93 93 LYS HE2 H 2.666 0.000 1 1020 93 93 LYS HE3 H 2.666 0.000 1 1021 93 93 LYS C C 176.590 0.000 1 1022 93 93 LYS CA C 57.752 0.000 1 1023 93 93 LYS CB C 33.999 0.000 1 1024 93 93 LYS CG C 24.751 0.000 1 1025 93 93 LYS CD C 28.586 0.000 1 1026 93 93 LYS CE C 41.699 0.000 1 1027 93 93 LYS N N 123.697 0.000 1 1028 94 94 CYS H H 9.049 0.000 1 1029 94 94 CYS HA H 4.752 0.000 1 1030 94 94 CYS HB2 H 3.162 0.000 2 1031 94 94 CYS HB3 H 2.560 0.000 2 1032 94 94 CYS C C 176.640 0.000 1 1033 94 94 CYS CA C 58.607 0.000 1 1034 94 94 CYS CB C 31.926 0.000 1 1035 94 94 CYS N N 120.650 0.000 1 1036 95 95 HIS H H 7.535 0.000 1 1037 95 95 HIS HA H 4.497 0.000 1 1038 95 95 HIS HB2 H 3.531 0.000 2 1039 95 95 HIS HB3 H 3.378 0.000 2 1040 95 95 HIS HD2 H 6.993 0.000 1 1041 95 95 HIS C C 173.400 0.000 1 1042 95 95 HIS CA C 57.303 0.000 1 1043 95 95 HIS CB C 26.718 0.000 1 1044 95 95 HIS CD2 C 119.124 0.000 1 1045 95 95 HIS N N 116.583 0.000 1 1046 96 96 SER H H 8.766 0.000 1 1047 96 96 SER HA H 4.336 0.000 1 1048 96 96 SER HB2 H 4.313 0.000 2 1049 96 96 SER HB3 H 3.973 0.000 2 1050 96 96 SER C C 175.050 0.000 1 1051 96 96 SER CA C 58.681 0.000 1 1052 96 96 SER CB C 64.626 0.000 1 1053 96 96 SER N N 116.968 0.000 1 1054 97 97 LYS H H 8.552 0.000 1 1055 97 97 LYS HA H 4.944 0.000 1 1056 97 97 LYS HB2 H 2.183 0.000 2 1057 97 97 LYS HB3 H 1.756 0.000 2 1058 97 97 LYS HG2 H 1.629 0.000 2 1059 97 97 LYS HG3 H 1.559 0.000 2 1060 97 97 LYS HD2 H 1.772 0.000 1 1061 97 97 LYS HD3 H 1.772 0.000 1 1062 97 97 LYS HE2 H 3.040 0.000 1 1063 97 97 LYS HE3 H 3.040 0.000 1 1064 97 97 LYS C C 177.830 0.000 1 1065 97 97 LYS CA C 56.239 0.000 1 1066 97 97 LYS CB C 32.216 0.000 1 1067 97 97 LYS CG C 25.376 0.000 1 1068 97 97 LYS CD C 29.075 0.000 1 1069 97 97 LYS CE C 41.972 0.000 1 1070 97 97 LYS N N 122.574 0.000 1 1071 98 98 ASN H H 9.414 0.000 1 1072 98 98 ASN HA H 4.927 0.000 1 1073 98 98 ASN HB2 H 2.855 0.000 2 1074 98 98 ASN HB3 H 2.625 0.000 2 1075 98 98 ASN C C 172.970 0.000 1 1076 98 98 ASN CA C 51.826 0.000 1 1077 98 98 ASN CB C 36.382 0.000 1 1078 98 98 ASN N N 124.439 0.000 1 1079 99 99 VAL H H 7.615 0.000 1 1080 99 99 VAL HA H 5.342 0.000 1 1081 99 99 VAL HB H 1.839 0.000 1 1082 99 99 VAL HG1 H 0.831 0.000 2 1083 99 99 VAL HG2 H 0.732 0.000 2 1084 99 99 VAL C C 175.960 0.000 1 1085 99 99 VAL CA C 58.118 0.000 1 1086 99 99 VAL CB C 34.709 0.000 1 1087 99 99 VAL CG1 C 19.035 0.000 2 1088 99 99 VAL CG2 C 21.660 0.000 2 1089 99 99 VAL N N 112.585 0.000 1 1090 100 100 ILE H H 9.014 0.000 1 1091 100 100 ILE HA H 4.679 0.000 1 1092 100 100 ILE HB H 1.810 0.000 1 1093 100 100 ILE HG12 H 1.448 0.000 2 1094 100 100 ILE HG13 H 1.052 0.000 2 1095 100 100 ILE HG2 H 0.875 0.000 1 1096 100 100 ILE HD1 H 0.799 0.000 1 1097 100 100 ILE C C 174.190 0.000 1 1098 100 100 ILE CA C 58.842 0.000 1 1099 100 100 ILE CB C 41.946 0.000 1 1100 100 100 ILE CG1 C 26.677 0.000 1 1101 100 100 ILE CG2 C 18.095 0.000 1 1102 100 100 ILE CD1 C 13.680 0.000 1 1103 100 100 ILE N N 119.792 0.000 1 1104 101 101 ILE H H 8.350 0.000 1 1105 101 101 ILE HA H 4.537 0.000 1 1106 101 101 ILE HB H 1.653 0.000 1 1107 101 101 ILE HG12 H 1.637 0.000 2 1108 101 101 ILE HG13 H 0.817 0.000 2 1109 101 101 ILE HG2 H 0.797 0.000 1 1110 101 101 ILE HD1 H 0.826 0.000 1 1111 101 101 ILE C C 177.240 0.000 1 1112 101 101 ILE CA C 61.254 0.000 1 1113 101 101 ILE CB C 38.555 0.000 1 1114 101 101 ILE CG1 C 28.201 0.000 1 1115 101 101 ILE CG2 C 18.076 0.000 1 1116 101 101 ILE CD1 C 13.837 0.000 1 1117 101 101 ILE N N 123.339 0.000 1 1118 102 102 THR H H 8.791 0.000 1 1119 102 102 THR HA H 4.264 0.000 1 1120 102 102 THR HB H 4.181 0.000 1 1121 102 102 THR HG2 H 1.103 0.000 1 1122 102 102 THR C C 175.110 0.000 1 1123 102 102 THR CA C 62.416 0.000 1 1124 102 102 THR CB C 68.329 0.000 1 1125 102 102 THR CG2 C 23.689 0.000 1 1126 102 102 THR N N 120.789 0.000 1 1127 103 103 GLN H H 7.677 0.000 1 1128 103 103 GLN HA H 4.501 0.000 1 1129 103 103 GLN HB2 H 2.153 0.000 2 1130 103 103 GLN HB3 H 1.773 0.000 2 1131 103 103 GLN HG2 H 2.201 0.000 1 1132 103 103 GLN HG3 H 2.201 0.000 1 1133 103 103 GLN C C 174.110 0.000 1 1134 103 103 GLN CA C 55.532 0.000 1 1135 103 103 GLN CB C 31.890 0.000 1 1136 103 103 GLN CG C 33.338 0.000 1 1137 103 103 GLN N N 118.397 0.000 1 1138 104 104 GLY H H 9.103 0.000 1 1139 104 104 GLY HA2 H 3.464 0.000 1 1140 104 104 GLY HA3 H 3.464 0.000 1 1141 104 104 GLY C C 173.250 0.000 1 1142 104 104 GLY CA C 45.420 0.000 1 1143 104 104 GLY N N 106.818 0.000 1 1144 105 105 ASN H H 8.541 0.000 1 1145 105 105 ASN HA H 4.638 0.000 1 1146 105 105 ASN HB2 H 2.804 0.000 2 1147 105 105 ASN HB3 H 2.566 0.000 2 1148 105 105 ASN C C 174.460 0.000 1 1149 105 105 ASN CA C 52.523 0.000 1 1150 105 105 ASN CB C 39.595 0.000 1 1151 105 105 ASN N N 117.839 0.000 1 1152 106 106 GLU H H 8.012 0.000 1 1153 106 106 GLU HA H 4.673 0.000 1 1154 106 106 GLU HB2 H 2.116 0.000 2 1155 106 106 GLU HB3 H 1.891 0.000 2 1156 106 106 GLU HG2 H 2.187 0.000 1 1157 106 106 GLU HG3 H 2.187 0.000 1 1158 106 106 GLU C C 174.990 0.000 1 1159 106 106 GLU CA C 55.522 0.000 1 1160 106 106 GLU CB C 32.749 0.000 1 1161 106 106 GLU CG C 35.720 0.000 1 1162 106 106 GLU N N 118.350 0.000 1 1163 107 107 MET H H 8.439 0.000 1 1164 107 107 MET HA H 5.256 0.000 1 1165 107 107 MET HB2 H 2.060 0.000 2 1166 107 107 MET HB3 H 1.792 0.000 2 1167 107 107 MET HG2 H 2.385 0.000 2 1168 107 107 MET HG3 H 2.213 0.000 2 1169 107 107 MET HE H 1.937 0.000 1 1170 107 107 MET C C 175.020 0.000 1 1171 107 107 MET CA C 54.647 0.000 1 1172 107 107 MET CB C 33.037 0.000 1 1173 107 107 MET CG C 31.700 0.000 1 1174 107 107 MET CE C 17.371 0.000 1 1175 107 107 MET N N 121.664 0.000 1 1176 108 108 ARG H H 9.154 0.000 1 1177 108 108 ARG HA H 4.737 0.000 1 1178 108 108 ARG HB2 H 1.733 0.000 2 1179 108 108 ARG HB3 H 1.663 0.000 2 1180 108 108 ARG HG2 H 1.507 0.000 1 1181 108 108 ARG HG3 H 1.507 0.000 1 1182 108 108 ARG HD2 H 3.130 0.000 1 1183 108 108 ARG HD3 H 3.130 0.000 1 1184 108 108 ARG C C 174.270 0.000 1 1185 108 108 ARG CA C 54.504 0.000 1 1186 108 108 ARG CB C 33.509 0.000 1 1187 108 108 ARG CG C 25.875 0.000 1 1188 108 108 ARG CD C 43.808 0.000 1 1189 108 108 ARG N N 123.672 0.000 1 1190 109 109 LEU H H 8.861 0.000 1 1191 109 109 LEU HA H 4.324 0.000 1 1192 109 109 LEU HB2 H 1.163 0.000 2 1193 109 109 LEU HB3 H 1.865 0.000 2 1194 109 109 LEU HG H 1.287 0.000 1 1195 109 109 LEU HD1 H 0.829 0.000 2 1196 109 109 LEU HD2 H 0.738 0.000 2 1197 109 109 LEU C C 175.650 0.000 1 1198 109 109 LEU CA C 55.506 0.000 1 1199 109 109 LEU CB C 42.116 0.000 1 1200 109 109 LEU CG C 27.397 0.000 1 1201 109 109 LEU CD1 C 25.833 0.000 2 1202 109 109 LEU CD2 C 23.952 0.000 2 1203 109 109 LEU N N 125.342 0.000 1 1204 110 110 LEU H H 9.046 0.000 1 1205 110 110 LEU HA H 4.441 0.000 1 1206 110 110 LEU HB2 H 1.461 0.000 2 1207 110 110 LEU HB3 H 1.324 0.000 2 1208 110 110 LEU HG H 1.505 0.000 1 1209 110 110 LEU HD1 H 0.743 0.000 2 1210 110 110 LEU HD2 H 0.649 0.000 2 1211 110 110 LEU C C 177.600 0.000 1 1212 110 110 LEU CA C 56.202 0.000 1 1213 110 110 LEU CB C 42.590 0.000 1 1214 110 110 LEU CG C 27.000 0.000 1 1215 110 110 LEU CD1 C 24.973 0.000 2 1216 110 110 LEU CD2 C 22.152 0.000 2 1217 110 110 LEU N N 128.456 0.000 1 1218 111 111 SER H H 7.896 0.000 1 1219 111 111 SER HA H 4.470 0.000 1 1220 111 111 SER HB2 H 3.704 0.000 2 1221 111 111 SER HB3 H 3.648 0.000 2 1222 111 111 SER C C 171.220 0.000 1 1223 111 111 SER CA C 58.106 0.000 1 1224 111 111 SER CB C 64.326 0.000 1 1225 111 111 SER N N 110.889 0.000 1 1226 112 112 LEU H H 8.110 0.000 1 1227 112 112 LEU HA H 5.079 0.000 1 1228 112 112 LEU HB2 H 1.588 0.000 2 1229 112 112 LEU HB3 H 1.346 0.000 2 1230 112 112 LEU HG H 1.539 0.000 1 1231 112 112 LEU HD1 H 0.810 0.000 2 1232 112 112 LEU HD2 H 1.105 0.000 2 1233 112 112 LEU C C 175.750 0.000 1 1234 112 112 LEU CA C 53.783 0.000 1 1235 112 112 LEU CB C 46.289 0.000 1 1236 112 112 LEU CG C 26.989 0.000 1 1237 112 112 LEU CD1 C 27.024 0.000 2 1238 112 112 LEU CD2 C 26.462 0.000 2 1239 112 112 LEU N N 120.923 0.000 1 1240 113 113 GLU H H 8.659 0.000 1 1241 113 113 GLU HA H 4.767 0.000 1 1242 113 113 GLU HB2 H 2.151 0.000 2 1243 113 113 GLU HB3 H 1.885 0.000 2 1244 113 113 GLU HG2 H 2.229 0.000 2 1245 113 113 GLU HG3 H 2.159 0.000 2 1246 113 113 GLU C C 175.690 0.000 1 1247 113 113 GLU CA C 55.009 0.000 1 1248 113 113 GLU CB C 30.983 0.000 1 1249 113 113 GLU CG C 35.561 0.000 1 1250 113 113 GLU N N 122.248 0.000 1 1251 114 114 MET H H 9.118 0.000 1 1252 114 114 MET HA H 4.982 0.000 1 1253 114 114 MET HB2 H 2.076 0.000 2 1254 114 114 MET HB3 H 1.910 0.000 2 1255 114 114 MET HG2 H 2.419 0.000 1 1256 114 114 MET HG3 H 2.419 0.000 1 1257 114 114 MET HE H 1.978 0.000 1 1258 114 114 MET C C 174.120 0.000 1 1259 114 114 MET CA C 54.570 0.000 1 1260 114 114 MET CB C 35.909 0.000 1 1261 114 114 MET CG C 32.525 0.000 1 1262 114 114 MET CE C 17.652 0.000 1 1263 114 114 MET N N 124.019 0.000 1 1264 115 115 LEU H H 8.552 0.000 1 1265 115 115 LEU HA H 4.639 0.000 1 1266 115 115 LEU HB2 H 1.692 0.000 2 1267 115 115 LEU HB3 H 1.434 0.000 2 1268 115 115 LEU HG H 1.516 0.000 1 1269 115 115 LEU HD1 H 0.920 0.000 2 1270 115 115 LEU HD2 H 0.939 0.000 2 1271 115 115 LEU C C 177.840 0.000 1 1272 115 115 LEU CA C 54.360 0.000 1 1273 115 115 LEU CB C 44.020 0.000 1 1274 115 115 LEU CG C 27.306 0.000 1 1275 115 115 LEU CD1 C 24.675 0.000 2 1276 115 115 LEU CD2 C 24.402 0.000 2 1277 115 115 LEU N N 122.574 0.000 1 1278 116 116 ALA H H 8.692 0.000 1 1279 116 116 ALA HA H 4.571 0.000 1 1280 116 116 ALA HB H 1.460 0.000 1 1281 116 116 ALA C C 176.200 0.000 1 1282 116 116 ALA CA C 52.211 0.000 1 1283 116 116 ALA CB C 20.190 0.000 1 1284 116 116 ALA N N 127.899 0.000 1 1285 117 117 GLU H H 8.078 0.000 1 1286 117 117 GLU HA H 4.131 0.000 1 1287 117 117 GLU HB2 H 2.057 0.000 2 1288 117 117 GLU HB3 H 1.902 0.000 2 1289 117 117 GLU HG2 H 2.187 0.000 1 1290 117 117 GLU HG3 H 2.187 0.000 1 1291 117 117 GLU C C 180.790 0.000 1 1292 117 117 GLU CA C 57.906 0.000 1 1293 117 117 GLU CB C 31.415 0.000 1 1294 117 117 GLU CG C 36.652 0.000 1 1295 117 117 GLU N N 124.994 0.000 1 stop_ save_