data_17641 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assigment of the 1H, 13C, and 15N resonances of the yeast frataxin (Yfh1) under heat denaturation (50 C) ; _BMRB_accession_number 17641 _BMRB_flat_file_name bmr17641.str _Entry_type original _Submission_date 2011-05-12 _Accession_date 2011-05-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; To complement our previous assigment of Yfh1 under cold denaturation, here we report the NMR assigment of Yfh1 under its heat denaturated state ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Adrover Miquel . . 2 Pastore Annalisa . . 3 Temussi 'Piero Andrea' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 483 "13C chemical shifts" 236 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-09-03 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 17068 'NMR assigment of the cold denaturated state (0 C) of Yeast frataxin in solution' 6356 'NMR assigment of the folded Yeast frataxin' stop_ _Original_release_date 2015-09-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The role of hydration in protein stability: comparison of the cold and heat unfolded states of Yfh1. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22342930 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Adrover Miquel . . 2 Martorell Gabriel . . 3 Martin Stephen R. . 4 Urosev Dunja . . 5 Konarev Petr V. . 6 Svergun Dmitri I. . 7 Daura Xavier . . 8 Temussi Pierandrea . . 9 Pastore Annalisa . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 417 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 413 _Page_last 424 _Year 2012 _Details . loop_ _Keyword Frataxin 'Heat denaturation' NMR 'Residual secondary structure' 'Unfolded state' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Yeast_frataxin_(Yfh1) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Yeast Frataxin' $Yfh1 stop_ _System_molecular_weight 13783.4 _System_physical_state unfolded _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'Yeast Frataxin' stop_ loop_ _Biological_function 'Iron chaperon' 'Regulator/Inhibitor of the Fe-S cluster formation' stop_ _Database_query_date . _Details 'We have studied a monomeric unit formed by the wild type yeast frataxin Yfh1' save_ ######################## # Monomeric polymers # ######################## save_Yfh1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Yfh1 _Molecular_mass 13783.4 _Mol_thiol_state 'all free' loop_ _Biological_function 'Inhibitor/regulator of Fe-S cluster formation' 'Iron chaperon' stop_ _Details 'We have detected several species for Yfh1 under heat denaturated state, probably due to proline cis/trans isomerization' ############################## # Polymer residue sequence # ############################## _Residue_count 123 _Mol_residue_sequence ; MESSTDGQVVPQEVLNLPLE KYHEEADDYLDHLLDSLEEL SEAHPDCIPDVELSHGVMTL EIPAFGTYVINKQPPNKQIW LASPLSGPNRFDLLNGEWVS LRNGTKLTDILTEEVEKAIS KSQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 SER 4 SER 5 THR 6 ASP 7 GLY 8 GLN 9 VAL 10 VAL 11 PRO 12 GLN 13 GLU 14 VAL 15 LEU 16 ASN 17 LEU 18 PRO 19 LEU 20 GLU 21 LYS 22 TYR 23 HIS 24 GLU 25 GLU 26 ALA 27 ASP 28 ASP 29 TYR 30 LEU 31 ASP 32 HIS 33 LEU 34 LEU 35 ASP 36 SER 37 LEU 38 GLU 39 GLU 40 LEU 41 SER 42 GLU 43 ALA 44 HIS 45 PRO 46 ASP 47 CYS 48 ILE 49 PRO 50 ASP 51 VAL 52 GLU 53 LEU 54 SER 55 HIS 56 GLY 57 VAL 58 MET 59 THR 60 LEU 61 GLU 62 ILE 63 PRO 64 ALA 65 PHE 66 GLY 67 THR 68 TYR 69 VAL 70 ILE 71 ASN 72 LYS 73 GLN 74 PRO 75 PRO 76 ASN 77 LYS 78 GLN 79 ILE 80 TRP 81 LEU 82 ALA 83 SER 84 PRO 85 LEU 86 SER 87 GLY 88 PRO 89 ASN 90 ARG 91 PHE 92 ASP 93 LEU 94 LEU 95 ASN 96 GLY 97 GLU 98 TRP 99 VAL 100 SER 101 LEU 102 ARG 103 ASN 104 GLY 105 THR 106 LYS 107 LEU 108 THR 109 ASP 110 ILE 111 LEU 112 THR 113 GLU 114 GLU 115 VAL 116 GLU 117 LYS 118 ALA 119 ILE 120 SER 121 LYS 122 SER 123 GLN 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 17068 Yeast_frataxin_(Yfh1) 100.00 123 100.00 100.00 5.95e-83 BMRB 19991 Yeast_Frataxin_Yfh1 100.00 123 100.00 100.00 5.95e-83 PDB 2FQL "Crystal Structure Of Trimeric Frataxin From The Yeast Saccharomyces Cerevisiae" 100.00 123 98.37 99.19 4.74e-81 PDB 2GA5 "Yeast Frataxin" 100.00 123 100.00 100.00 5.95e-83 PDB 3OEQ "Crystal Structure Of Trimeric Frataxin From The Yeast Saccharomyces Cerevisiae, With Full Length N-Terminus" 100.00 123 98.37 99.19 4.74e-81 PDB 3OER "Crystal Structure Of Trimeric Frataxin From The Yeast Saccharomyces Cerevisiae, Complexed With Cobalt" 100.00 123 98.37 99.19 4.74e-81 PDB 4EC2 "Crystal Structure Of Trimeric Frataxin From The Yeast Saccharomyces Cerevisiae, Complexed With Ferrous" 100.00 123 98.37 99.19 4.74e-81 DBJ GAA22128 "K7_Yfh1p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 174 99.19 100.00 4.15e-83 EMBL CAA98688 "YFH1 [Saccharomyces cerevisiae]" 100.00 174 99.19 100.00 4.15e-83 EMBL CAY78388 "Yfh1p [Saccharomyces cerevisiae EC1118]" 100.00 174 99.19 100.00 4.15e-83 GB AAS56486 "YDL120W [Saccharomyces cerevisiae]" 100.00 174 99.19 100.00 4.15e-83 GB AHY74893 "Yfh1p [Saccharomyces cerevisiae YJM993]" 100.00 174 99.19 100.00 4.15e-83 GB AJP37633 "Yfh1p [Saccharomyces cerevisiae YJM1078]" 100.00 174 99.19 100.00 4.15e-83 GB AJU57746 "Yfh1p [Saccharomyces cerevisiae YJM189]" 100.00 174 99.19 100.00 4.15e-83 GB AJU58449 "Yfh1p [Saccharomyces cerevisiae YJM193]" 100.00 174 99.19 100.00 4.15e-83 REF NP_010163 "ferroxidase [Saccharomyces cerevisiae S288c]" 100.00 174 99.19 100.00 4.15e-83 SP Q07540 "RecName: Full=Frataxin homolog, mitochondrial; Contains: RecName: Full=Frataxin homolog intermediate form; Flags: Precursor" 100.00 174 99.19 100.00 4.15e-83 TPG DAA11740 "TPA: ferroxidase [Saccharomyces cerevisiae S288c]" 100.00 174 99.19 100.00 4.15e-83 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Yfh1 "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae 851437 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 $Yfh1 'recombinant technology' . Escherichia coli BL21-(DE3) pET11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'We did a strong dialysis after the sample preparation to remove all the salt content' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Yfh1 0.4-0.5 mM '[U-100% 13C; U-100% 15N]' D2O 10 % '[U-100% 2H]' H2O 90 % 'natural abundance' DTT 1 mM 'natural abundance' HEPES 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.2 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' 'Institute of Molecular Biology and Biophysics, ETH Zurich.' rkeller@nmr.ch stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version 5.5 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' 'Institute of Molecular Biology and Biophysics, ETH Zurich' rkeller@nmr.ch stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 700 _Details 'Instrument with a triple resonance cryoprobe' 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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'The low salinity of the sample helped to unfold the protein at 50 C.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.004 0.001 M pH 7.0 0.1 pH pressure 1 1 atm temperature 323.15 0.2 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 water C 13 protons ppm 0.0 na indirect . . . 0.251449530 water H 1 protons ppm 4.53 internal direct . . . 1.0 water N 15 protons ppm 0.0 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' '3D HNCACB' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNCA' '3D HN(CO)CA' '3D HBHA(CO)NH' 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 'Yeast Frataxin' _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 GLU HA H 4.423 0.002 1 2 2 2 GLU HB2 H 2.108 0.002 2 3 2 2 GLU HB3 H 1.968 0.002 2 4 2 2 GLU CA C 56.678 0.020 1 5 2 2 GLU CB C 30.447 0.020 1 6 3 3 SER H H 8.374 0.002 1 7 3 3 SER HA H 4.529 0.002 1 8 3 3 SER HB2 H 3.881 0.002 2 9 3 3 SER HB3 H 3.881 0.002 2 10 3 3 SER CA C 58.212 0.020 1 11 3 3 SER CB C 64.080 0.020 1 12 3 3 SER N N 116.855 0.020 1 13 4 4 SER H H 8.340 0.002 1 14 4 4 SER HA H 4.571 0.002 1 15 4 4 SER HB2 H 3.946 0.002 2 16 4 4 SER HB3 H 3.885 0.002 2 17 4 4 SER CA C 58.344 0.020 1 18 4 4 SER CB C 64.219 0.020 1 19 4 4 SER N N 117.700 0.020 1 20 5 5 THR H H 8.176 0.002 1 21 5 5 THR HA H 4.385 0.002 1 22 5 5 THR HB H 4.297 0.002 1 23 5 5 THR CA C 62.037 0.020 1 24 5 5 THR CB C 69.758 0.020 1 25 5 5 THR N N 114.939 0.020 1 26 6 6 ASP H H 8.166 0.002 1 27 6 6 ASP HA H 4.615 0.002 1 28 6 6 ASP HB2 H 2.684 0.002 2 29 6 6 ASP HB3 H 2.684 0.002 2 30 6 6 ASP CA C 54.902 0.020 1 31 6 6 ASP CB C 41.306 0.020 1 32 6 6 ASP N N 122.376 0.020 1 33 7 7 GLY H H 8.224 0.002 1 34 7 7 GLY HA2 H 3.941 0.002 2 35 7 7 GLY HA3 H 3.941 0.002 2 36 7 7 GLY CA C 45.670 0.020 1 37 7 7 GLY N N 108.506 0.020 1 38 8 8 GLN H H 8.056 0.002 1 39 8 8 GLN HA H 4.366 0.002 1 40 8 8 GLN HB2 H 2.087 0.002 2 41 8 8 GLN HB3 H 1.982 0.002 2 42 8 8 GLN HG2 H 2.310 0.002 2 43 8 8 GLN HG3 H 2.310 0.002 2 44 8 8 GLN CA C 55.992 0.020 1 45 8 8 GLN CB C 29.666 0.020 1 46 8 8 GLN N N 119.686 0.020 1 47 9 9 VAL H H 8.067 0.002 1 48 9 9 VAL HA H 4.130 0.002 1 49 9 9 VAL HB H 2.034 0.002 1 50 9 9 VAL HG1 H 0.898 0.002 9 51 9 9 VAL HG2 H 0.898 0.002 9 52 9 9 VAL CA C 62.540 0.020 1 53 9 9 VAL CB C 32.768 0.020 1 54 9 9 VAL N N 121.676 0.020 1 55 10 10 VAL H H 8.105 0.002 1 56 10 10 VAL HA H 4.449 0.002 1 57 10 10 VAL HB H 2.051 0.002 1 58 10 10 VAL HG1 H 0.929 0.002 9 59 10 10 VAL HG2 H 0.929 0.002 9 60 10 10 VAL CA C 59.770 0.020 1 61 10 10 VAL CB C 32.829 0.020 1 62 10 10 VAL N N 125.532 0.020 1 63 11 11 PRO HA H 4.395 0.002 1 64 11 11 PRO HB2 H 2.304 0.002 2 65 11 11 PRO CA C 63.295 0.020 1 66 11 11 PRO CB C 32.157 0.020 1 67 12 12 GLN H H 8.293 0.002 1 68 12 12 GLN HA H 4.258 0.002 1 69 12 12 GLN HB2 H 2.074 0.002 2 70 12 12 GLN HB3 H 1.965 0.002 2 71 12 12 GLN HG2 H 2.383 0.002 2 72 12 12 GLN HG3 H 2.383 0.002 2 73 12 12 GLN CA C 56.581 0.020 1 74 12 12 GLN CB C 29.639 0.020 1 75 12 12 GLN N N 120.535 0.020 1 76 13 13 GLU H H 8.409 0.002 1 77 13 13 GLU HA H 4.281 0.002 1 78 13 13 GLU HB2 H 2.034 0.002 2 79 13 13 GLU HB3 H 1.933 0.002 2 80 13 13 GLU HG2 H 2.220 0.002 2 81 13 13 GLU HG3 H 2.220 0.002 2 82 13 13 GLU CA C 56.713 0.020 1 83 13 13 GLU CB C 30.119 0.020 1 84 13 13 GLU N N 121.431 0.020 1 85 14 14 VAL H H 7.967 0.002 1 86 14 14 VAL HA H 4.105 0.002 1 87 14 14 VAL HB H 2.064 0.002 1 88 14 14 VAL HG1 H 0.916 0.002 9 89 14 14 VAL HG2 H 0.916 0.002 9 90 14 14 VAL CA C 62.540 0.020 1 91 14 14 VAL CB C 32.661 0.020 1 92 14 14 VAL N N 120.559 0.020 1 93 15 15 LEU H H 8.062 0.002 1 94 15 15 LEU HA H 4.347 0.002 1 95 15 15 LEU HB2 H 1.592 0.002 2 96 15 15 LEU HB3 H 1.592 0.002 2 97 15 15 LEU HD1 H 0.912 0.002 9 98 15 15 LEU HD2 H 0.912 0.002 9 99 15 15 LEU CA C 55.154 0.020 1 100 15 15 LEU CB C 42.733 0.020 1 101 15 15 LEU N N 124.954 0.020 1 102 16 16 ASN H H 8.226 0.002 1 103 16 16 ASN HA H 4.717 0.002 1 104 16 16 ASN HB2 H 2.804 0.002 2 105 16 16 ASN HB3 H 2.676 0.002 2 106 16 16 ASN CA C 53.140 0.020 1 107 16 16 ASN CB C 39.040 0.020 1 108 16 16 ASN N N 119.386 0.020 1 109 17 17 LEU H H 7.938 0.002 1 110 17 17 LEU HA H 4.577 0.002 1 111 17 17 LEU HB2 H 1.566 0.002 2 112 17 17 LEU HB3 H 1.566 0.002 2 113 17 17 LEU CA C 54.041 0.020 1 114 17 17 LEU CB C 42.080 0.020 1 115 17 17 LEU N N 123.490 0.020 1 116 18 18 PRO CA C 63.131 0.020 1 117 18 18 PRO CB C 31.714 0.020 1 118 19 19 LEU H H 8.087 0.002 1 119 19 19 LEU HA H 4.271 0.002 1 120 19 19 LEU HB2 H 1.592 0.002 2 121 19 19 LEU HB3 H 1.592 0.002 2 122 19 19 LEU CA C 55.476 0.020 1 123 19 19 LEU CB C 42.399 0.020 1 124 19 19 LEU N N 122.205 0.020 1 125 20 20 GLU H H 8.284 0.002 1 126 20 20 GLU HA H 4.231 0.002 1 127 20 20 GLU HB2 H 2.020 0.002 2 128 20 20 GLU HB3 H 1.929 0.002 2 129 20 20 GLU HG2 H 2.234 0.002 2 130 20 20 GLU HG3 H 2.234 0.002 2 131 20 20 GLU CA C 57.071 0.020 1 132 20 20 GLU CB C 30.279 0.020 1 133 20 20 GLU N N 121.007 0.020 1 134 21 21 LYS HA H 4.259 0.002 1 135 21 21 LYS HB2 H 1.948 0.002 2 136 21 21 LYS HB3 H 1.674 0.002 2 137 21 21 LYS CA C 56.231 0.020 1 138 21 21 LYS CB C 33.152 0.020 1 139 22 22 TYR H H 8.035 0.002 1 140 22 22 TYR HA H 4.524 0.002 1 141 22 22 TYR HB2 H 2.947 0.002 2 142 22 22 TYR HB3 H 2.947 0.002 2 143 22 22 TYR CA C 58.028 0.020 1 144 22 22 TYR CB C 38.891 0.020 1 145 22 22 TYR N N 121.251 0.020 1 146 23 23 HIS H H 8.094 0.002 1 147 23 23 HIS HA H 4.589 0.002 1 148 23 23 HIS HB2 H 3.186 0.002 2 149 23 23 HIS HB3 H 3.084 0.002 2 150 23 23 HIS CA C 55.396 0.020 1 151 23 23 HIS CB C 29.721 0.020 1 152 23 23 HIS N N 120.599 0.020 1 153 24 24 GLU H H 8.307 0.002 1 154 24 24 GLU HA H 4.220 0.002 1 155 24 24 GLU HB2 H 2.051 0.002 2 156 24 24 GLU HB3 H 1.898 0.002 2 157 24 24 GLU HG2 H 2.230 0.002 2 158 24 24 GLU HG3 H 2.230 0.002 2 159 24 24 GLU CA C 56.672 0.020 1 160 24 24 GLU CB C 30.199 0.020 1 161 24 24 GLU N N 122.673 0.020 1 162 25 25 GLU H H 8.400 0.002 1 163 25 25 GLU HA H 4.283 0.002 1 164 25 25 GLU HB2 H 2.064 0.002 2 165 25 25 GLU HB3 H 1.936 0.002 2 166 25 25 GLU HG2 H 2.268 0.002 2 167 25 25 GLU HG3 H 2.268 0.002 2 168 25 25 GLU CA C 56.752 0.020 1 169 25 25 GLU CB C 30.279 0.020 1 170 25 25 GLU N N 121.722 0.020 1 171 26 26 ALA H H 8.196 0.002 1 172 26 26 ALA HA H 4.322 0.002 1 173 26 26 ALA HB H 1.388 0.002 1 174 26 26 ALA CA C 52.804 0.020 1 175 26 26 ALA CB C 19.568 0.020 1 176 26 26 ALA N N 124.209 0.020 1 177 27 27 ASP H H 8.145 0.002 1 178 27 27 ASP HA H 4.566 0.002 1 179 27 27 ASP HB2 H 2.625 0.002 2 180 27 27 ASP HB3 H 2.625 0.002 2 181 27 27 ASP CA C 54.824 0.020 1 182 27 27 ASP CB C 41.173 0.020 1 183 27 27 ASP N N 119.408 0.020 1 184 28 28 ASP H H 8.128 0.002 1 185 28 28 ASP HA H 4.570 0.002 1 186 28 28 ASP HB2 H 2.615 0.002 2 187 28 28 ASP HB3 H 2.615 0.002 2 188 28 28 ASP CA C 54.819 0.020 1 189 28 28 ASP CB C 41.054 0.020 1 190 28 28 ASP N N 120.023 0.020 1 191 29 29 TYR H H 7.967 0.002 1 192 29 29 TYR HA H 4.411 0.002 1 193 29 29 TYR HB2 H 3.033 0.002 2 194 29 29 TYR HB3 H 3.033 0.002 2 195 29 29 TYR CA C 58.847 0.020 1 196 29 29 TYR CB C 38.536 0.020 1 197 29 29 TYR N N 119.971 0.020 1 198 30 30 LEU H H 7.869 0.002 1 199 30 30 LEU HA H 4.117 0.002 1 200 30 30 LEU HB2 H 1.566 0.002 2 201 30 30 LEU HB3 H 1.464 0.002 2 202 30 30 LEU CA C 56.161 0.020 1 203 30 30 LEU CB C 42.229 0.020 1 204 30 30 LEU N N 121.868 0.020 1 205 31 31 ASP H H 7.993 0.002 1 206 31 31 ASP HA H 4.436 0.002 1 207 31 31 ASP HB2 H 2.582 0.002 2 208 31 31 ASP HB3 H 2.582 0.002 2 209 31 31 ASP CA C 55.082 0.020 1 210 31 31 ASP CB C 40.886 0.020 1 211 31 31 ASP N N 119.237 0.020 1 212 32 32 HIS H H 7.984 0.002 1 213 32 32 HIS HA H 4.647 0.002 1 214 32 32 HIS HB2 H 3.301 0.002 2 215 32 32 HIS HB3 H 3.097 0.002 2 216 32 32 HIS CA C 55.994 0.020 1 217 32 32 HIS CB C 28.968 0.020 1 218 32 32 HIS N N 117.121 0.020 1 219 33 33 LEU H H 7.994 0.002 1 220 33 33 LEU HA H 4.220 0.002 1 221 33 33 LEU HB2 H 1.651 0.002 2 222 33 33 LEU HB3 H 1.592 0.002 2 223 33 33 LEU CA C 56.161 0.020 1 224 33 33 LEU CB C 42.397 0.020 1 225 33 33 LEU N N 122.353 0.020 1 226 34 34 LEU H H 8.024 0.002 1 227 34 34 LEU HA H 4.262 0.002 1 228 34 34 LEU HB2 H 1.648 0.002 2 229 34 34 LEU HB3 H 1.648 0.002 2 230 34 34 LEU CA C 56.273 0.020 1 231 34 34 LEU CB C 42.240 0.020 1 232 34 34 LEU N N 121.451 0.020 1 233 35 35 ASP H H 8.001 0.002 1 234 35 35 ASP HA H 4.563 0.002 1 235 35 35 ASP HB2 H 2.676 0.002 2 236 35 35 ASP HB3 H 2.676 0.002 2 237 35 35 ASP CA C 55.157 0.020 1 238 35 35 ASP CB C 41.123 0.020 1 239 35 35 ASP N N 120.128 0.020 1 240 36 36 SER H H 8.005 0.002 1 241 36 36 SER HA H 4.444 0.002 1 242 36 36 SER HB2 H 3.875 0.002 2 243 36 36 SER HB3 H 3.875 0.002 2 244 36 36 SER CA C 58.679 0.020 1 245 36 36 SER CB C 63.972 0.020 1 246 36 36 SER N N 114.963 0.020 1 247 37 37 LEU H H 8.069 0.002 1 248 37 37 LEU HA H 4.296 0.002 1 249 37 37 LEU HB2 H 1.678 0.002 2 250 37 37 LEU HB3 H 1.592 0.002 2 251 37 37 LEU HD1 H 0.878 0.002 9 252 37 37 LEU HD2 H 0.878 0.002 9 253 37 37 LEU CA C 55.980 0.020 1 254 37 37 LEU CB C 42.229 0.020 1 255 37 37 LEU N N 123.330 0.020 1 256 38 38 GLU H H 8.210 0.002 1 257 38 38 GLU HA H 4.204 0.002 1 258 38 38 GLU HB2 H 2.061 0.002 2 259 38 38 GLU HB3 H 1.967 0.002 2 260 38 38 GLU HG2 H 2.264 0.002 2 261 38 38 GLU HG3 H 2.264 0.002 2 262 38 38 GLU CA C 57.151 0.020 1 263 38 38 GLU CB C 30.040 0.020 1 264 38 38 GLU N N 120.791 0.020 1 265 39 39 GLU HA H 4.274 0.002 1 266 39 39 GLU HB2 H 2.043 0.002 2 267 39 39 GLU HB3 H 1.937 0.002 2 268 39 39 GLU CA C 56.911 0.020 1 269 39 39 GLU CB C 30.119 0.020 1 270 40 40 LEU H H 8.056 0.002 1 271 40 40 LEU HA H 4.347 0.002 1 272 40 40 LEU HB2 H 1.643 0.002 2 273 40 40 LEU HB3 H 1.643 0.002 2 274 40 40 LEU CA C 55.585 0.020 1 275 40 40 LEU CB C 42.481 0.020 1 276 40 40 LEU N N 122.458 0.020 1 277 41 41 SER H H 8.103 0.002 1 278 41 41 SER HA H 4.395 0.002 1 279 41 41 SER HB2 H 3.874 0.002 2 280 41 41 SER HB3 H 3.874 0.002 2 281 41 41 SER CA C 58.847 0.020 1 282 41 41 SER CB C 64.051 0.020 1 283 41 41 SER N N 115.880 0.020 1 284 42 42 GLU H H 8.125 0.002 1 285 42 42 GLU HA H 4.283 0.002 1 286 42 42 GLU HB2 H 2.038 0.002 2 287 42 42 GLU HB3 H 1.911 0.002 2 288 42 42 GLU HG2 H 2.243 0.002 2 289 42 42 GLU HG3 H 2.243 0.002 2 290 42 42 GLU CA C 56.581 0.020 1 291 42 42 GLU CB C 30.395 0.020 1 292 42 42 GLU N N 121.914 0.020 1 293 43 43 ALA H H 8.000 0.002 1 294 43 43 ALA HA H 4.258 0.002 1 295 43 43 ALA HB H 1.299 0.002 1 296 43 43 ALA CA C 52.468 0.020 1 297 43 43 ALA CB C 19.400 0.020 1 298 43 43 ALA N N 123.963 0.020 1 299 44 44 HIS H H 8.271 0.002 1 300 44 44 HIS HA H 4.956 0.002 1 301 44 44 HIS HB2 H 3.232 0.002 2 302 44 44 HIS HB3 H 3.108 0.002 2 303 44 44 HIS CA C 53.476 0.020 1 304 44 44 HIS CB C 29.136 0.020 1 305 44 44 HIS N N 118.006 0.020 1 306 45 45 PRO HA H 4.451 0.002 1 307 45 45 PRO HB2 H 2.281 0.002 2 308 45 45 PRO HB3 H 1.968 0.002 2 309 45 45 PRO CA C 63.715 0.020 1 310 45 45 PRO CB C 32.157 0.020 1 311 46 46 ASP H H 8.502 0.002 1 312 46 46 ASP HA H 4.599 0.002 1 313 46 46 ASP HB2 H 2.676 0.002 2 314 46 46 ASP HB3 H 2.676 0.002 2 315 46 46 ASP CA C 54.651 0.020 1 316 46 46 ASP CB C 41.054 0.020 1 317 46 46 ASP N N 119.343 0.020 1 318 47 47 CYS H H 8.036 0.002 1 319 47 47 CYS HA H 4.533 0.002 1 320 47 47 CYS HB2 H 2.893 0.002 2 321 47 47 CYS HB3 H 2.893 0.002 2 322 47 47 CYS CA C 58.176 0.020 1 323 47 47 CYS CB C 28.297 0.020 1 324 47 47 CYS N N 118.067 0.020 1 325 48 48 ILE H H 8.067 0.002 1 326 48 48 ILE HA H 4.449 0.002 1 327 48 48 ILE HB H 1.873 0.002 1 328 48 48 ILE HG12 H 1.592 0.002 2 329 48 48 ILE HG13 H 1.158 0.002 2 330 48 48 ILE HG2 H 0.954 0.002 9 331 48 48 ILE HD1 H 0.830 0.002 9 332 48 48 ILE CA C 58.809 0.020 1 333 48 48 ILE CB C 38.633 0.020 1 334 48 48 ILE N N 124.234 0.020 1 335 49 49 PRO HA H 4.405 0.002 1 336 49 49 PRO HB2 H 2.253 0.002 2 337 49 49 PRO HB3 H 1.892 0.002 2 338 49 49 PRO CA C 63.379 0.020 1 339 49 49 PRO CB C 32.157 0.020 1 340 50 50 ASP H H 8.183 0.002 1 341 50 50 ASP HA H 4.559 0.002 1 342 50 50 ASP HB2 H 2.702 0.002 2 343 50 50 ASP HB3 H 2.600 0.002 2 344 50 50 ASP CA C 54.819 0.020 1 345 50 50 ASP CB C 41.222 0.020 1 346 50 50 ASP N N 119.901 0.020 1 347 51 51 VAL H H 7.885 0.002 1 348 51 51 VAL HA H 4.092 0.002 1 349 51 51 VAL HB H 2.102 0.002 1 350 51 51 VAL HG1 H 0.903 0.002 9 351 51 51 VAL HG2 H 0.903 0.002 9 352 51 51 VAL CA C 62.708 0.020 1 353 51 51 VAL CB C 32.829 0.020 1 354 51 51 VAL N N 119.062 0.020 1 355 52 52 GLU H H 8.275 0.002 1 356 52 52 GLU HA H 4.245 0.002 1 357 52 52 GLU HB2 H 2.051 0.002 2 358 52 52 GLU HB3 H 1.924 0.002 2 359 52 52 GLU HG2 H 2.230 0.002 2 360 52 52 GLU HG3 H 2.230 0.002 2 361 52 52 GLU CA C 57.001 0.020 1 362 52 52 GLU CB C 30.143 0.020 1 363 52 52 GLU N N 122.958 0.020 1 364 53 53 LEU H H 8.030 0.002 1 365 53 53 LEU HA H 4.347 0.002 1 366 53 53 LEU HB2 H 1.618 0.002 2 367 53 53 LEU HB3 H 1.618 0.002 2 368 53 53 LEU CA C 55.636 0.020 1 369 53 53 LEU CB C 42.399 0.020 1 370 53 53 LEU N N 122.321 0.020 1 371 54 54 SER H H 8.050 0.002 1 372 54 54 SER HA H 4.367 0.002 1 373 54 54 SER HB2 H 3.822 0.002 2 374 54 54 SER HB3 H 3.822 0.002 2 375 54 54 SER CA C 58.847 0.020 1 376 54 54 SER CB C 63.900 0.020 1 377 54 54 SER N N 115.017 0.020 1 378 55 55 HIS HA H 4.688 0.002 1 379 55 55 HIS HB2 H 3.268 0.002 2 380 55 55 HIS HB3 H 3.145 0.002 2 381 55 55 HIS CA C 56.114 0.020 1 382 55 55 HIS CB C 29.641 0.020 1 383 56 56 GLY H H 8.224 0.002 1 384 56 56 GLY HA2 H 3.935 0.002 2 385 56 56 GLY HA3 H 3.935 0.002 2 386 56 56 GLY CA C 45.670 0.020 1 387 56 56 GLY N N 108.897 0.020 1 388 57 57 VAL H H 7.867 0.002 1 389 57 57 VAL HA H 4.186 0.002 1 390 57 57 VAL HB H 2.065 0.002 1 391 57 57 VAL HG1 H 0.903 0.002 9 392 57 57 VAL HG2 H 0.903 0.002 9 393 57 57 VAL CA C 62.601 0.020 1 394 57 57 VAL CB C 32.809 0.020 1 395 57 57 VAL N N 118.698 0.020 1 396 58 58 MET H H 8.358 0.002 1 397 58 58 MET HA H 4.581 0.002 1 398 58 58 MET HB2 H 2.102 0.002 2 399 58 58 MET HB3 H 2.000 0.002 2 400 58 58 MET CA C 55.658 0.020 1 401 58 58 MET CB C 33.332 0.020 1 402 58 58 MET N N 123.319 0.020 1 403 59 59 THR H H 8.053 0.002 1 404 59 59 THR HA H 4.497 0.002 1 405 59 59 THR HB H 4.138 0.002 1 406 59 59 THR CA C 61.701 0.020 1 407 59 59 THR CB C 69.926 0.020 1 408 59 59 THR N N 115.409 0.020 1 409 60 60 LEU H H 8.183 0.002 1 410 60 60 LEU HA H 4.429 0.002 1 411 60 60 LEU HB2 H 1.579 0.002 2 412 60 60 LEU HB3 H 1.579 0.002 2 413 60 60 LEU CA C 55.322 0.020 1 414 60 60 LEU CB C 43.068 0.020 1 415 60 60 LEU N N 124.034 0.020 1 416 61 61 GLU H H 8.246 0.002 1 417 61 61 GLU HA H 4.363 0.002 1 418 61 61 GLU HB2 H 2.013 0.002 2 419 61 61 GLU HB3 H 2.013 0.002 2 420 61 61 GLU HG2 H 2.217 0.002 2 421 61 61 GLU HG3 H 2.217 0.002 2 422 61 61 GLU CA C 56.273 0.020 1 423 61 61 GLU CB C 29.322 0.020 1 424 61 61 GLU N N 121.861 0.020 1 425 62 62 ILE H H 7.843 0.002 1 426 62 62 ILE HA H 4.130 0.002 1 427 62 62 ILE CA C 61.377 0.020 1 428 62 62 ILE CB C 39.050 0.020 1 429 62 62 ILE N N 120.134 0.020 1 430 63 63 PRO HA H 4.441 0.002 1 431 63 63 PRO HB2 H 2.166 0.002 2 432 63 63 PRO HB3 H 1.906 0.002 2 433 63 63 PRO CA C 63.547 0.020 1 434 63 63 PRO CB C 31.822 0.020 1 435 64 64 ALA H H 8.110 0.002 1 436 64 64 ALA HA H 4.194 0.002 1 437 64 64 ALA HB H 1.286 0.002 1 438 64 64 ALA CA C 52.972 0.020 1 439 64 64 ALA CB C 19.064 0.020 1 440 64 64 ALA N N 122.557 0.020 1 441 65 65 PHE H H 7.969 0.002 1 442 65 65 PHE HA H 4.584 0.002 1 443 65 65 PHE HB2 H 3.174 0.002 2 444 65 65 PHE HB3 H 3.016 0.002 2 445 65 65 PHE CA C 58.092 0.020 1 446 65 65 PHE CB C 39.795 0.020 1 447 65 65 PHE N N 118.002 0.020 1 448 66 66 GLY H H 8.200 0.002 1 449 66 66 GLY HA2 H 3.995 0.002 2 450 66 66 GLY HA3 H 3.838 0.002 2 451 66 66 GLY CA C 45.586 0.020 1 452 66 66 GLY N N 109.312 0.020 1 453 67 67 THR H H 7.856 0.002 1 454 67 67 THR HA H 4.349 0.002 1 455 67 67 THR HB H 4.207 0.002 1 456 67 67 THR CA C 62.372 0.020 1 457 67 67 THR CB C 69.866 0.020 1 458 67 67 THR N N 113.774 0.020 1 459 68 68 TYR H H 8.037 0.002 1 460 68 68 TYR HA H 4.449 0.002 1 461 68 68 TYR HB2 H 3.327 0.002 2 462 68 68 TYR HB3 H 3.327 0.002 2 463 68 68 TYR CA C 58.107 0.020 1 464 68 68 TYR CB C 39.130 0.020 1 465 68 68 TYR N N 124.404 0.020 1 466 69 69 VAL H H 7.946 0.002 1 467 69 69 VAL HA H 4.143 0.002 1 468 69 69 VAL HB H 1.962 0.002 1 469 69 69 VAL HG1 H 0.852 0.002 9 470 69 69 VAL HG2 H 0.852 0.002 9 471 69 69 VAL CA C 62.382 0.020 1 472 69 69 VAL CB C 32.990 0.020 1 473 69 69 VAL N N 121.367 0.020 1 474 70 70 ILE HA H 4.272 0.002 1 475 70 70 ILE HB H 1.800 0.002 1 476 70 70 ILE CA C 61.217 0.020 1 477 70 70 ILE CB C 38.868 0.020 1 478 71 71 ASN H H 8.263 0.002 1 479 71 71 ASN HA H 4.713 0.002 1 480 71 71 ASN HB2 H 2.804 0.002 2 481 71 71 ASN HB3 H 2.713 0.002 2 482 71 71 ASN CA C 53.403 0.020 1 483 71 71 ASN CB C 39.050 0.020 1 484 71 71 ASN N N 122.107 0.020 1 485 72 72 LYS HA H 4.269 0.002 1 486 72 72 LYS HB2 H 1.825 0.002 2 487 72 72 LYS HB3 H 1.708 0.002 2 488 72 72 LYS CA C 56.433 0.020 1 489 72 72 LYS CB C 33.149 0.020 1 490 73 73 GLN H H 8.144 0.002 1 491 73 73 GLN HA H 4.564 0.002 1 492 73 73 GLN HB2 H 1.911 0.002 2 493 73 73 GLN HB3 H 1.911 0.002 2 494 73 73 GLN HG2 H 2.345 0.002 2 495 73 73 GLN HG3 H 2.345 0.002 2 496 73 73 GLN CA C 53.722 0.020 1 497 73 73 GLN CB C 29.162 0.020 1 498 73 73 GLN N N 121.641 0.020 1 499 75 75 PRO HA H 4.405 0.002 1 500 75 75 PRO HB2 H 2.203 0.002 2 501 75 75 PRO HB3 H 1.882 0.002 2 502 75 75 PRO CA C 63.530 0.020 1 503 75 75 PRO CB C 31.953 0.020 1 504 76 76 ASN H H 8.331 0.002 1 505 76 76 ASN HA H 4.691 0.002 1 506 76 76 ASN HB2 H 2.753 0.002 2 507 76 76 ASN HB3 H 2.753 0.002 2 508 76 76 ASN CA C 53.323 0.020 1 509 76 76 ASN CB C 39.130 0.020 1 510 76 76 ASN N N 118.058 0.020 1 511 77 77 LYS HA H 4.373 0.002 1 512 77 77 LYS HB2 H 1.884 0.002 2 513 77 77 LYS HB3 H 1.704 0.002 2 514 77 77 LYS CA C 56.382 0.020 1 515 77 77 LYS CB C 33.149 0.020 1 516 78 78 GLN H H 8.145 0.002 1 517 78 78 GLN HA H 4.258 0.002 1 518 78 78 GLN HB2 H 2.013 0.002 2 519 78 78 GLN CA C 56.592 0.020 1 520 78 78 GLN CB C 30.438 0.020 1 521 78 78 GLN N N 120.314 0.020 1 522 79 79 ILE H H 8.038 0.002 1 523 79 79 ILE HA H 4.283 0.002 1 524 79 79 ILE HB H 1.860 0.002 1 525 79 79 ILE CA C 61.212 0.020 1 526 79 79 ILE CB C 38.891 0.020 1 527 79 79 ILE N N 123.173 0.020 1 528 80 80 TRP H H 7.938 0.002 1 529 80 80 TRP HA H 4.731 0.002 1 530 80 80 TRP HB2 H 3.250 0.002 2 531 80 80 TRP HB3 H 3.148 0.002 2 532 80 80 TRP CA C 57.151 0.020 1 533 80 80 TRP CB C 29.880 0.020 1 534 80 80 TRP N N 123.488 0.020 1 535 81 81 LEU H H 7.843 0.002 1 536 81 81 LEU HA H 4.311 0.002 1 537 81 81 LEU HB2 H 1.464 0.002 2 538 81 81 LEU HB3 H 1.464 0.002 2 539 81 81 LEU CA C 55.154 0.020 1 540 81 81 LEU CB C 42.900 0.020 1 541 81 81 LEU N N 123.034 0.020 1 542 82 82 ALA H H 7.876 0.002 1 543 82 82 ALA HA H 4.271 0.002 1 544 82 82 ALA HB H 1.337 0.002 1 545 82 82 ALA CA C 52.301 0.020 1 546 82 82 ALA CB C 19.400 0.020 1 547 82 82 ALA N N 123.680 0.020 1 548 83 83 SER H H 7.948 0.002 1 549 83 83 SER HA H 4.728 0.002 1 550 83 83 SER HB2 H 3.833 0.002 2 551 83 83 SER HB3 H 3.833 0.002 2 552 83 83 SER CA C 57.144 0.020 1 553 83 83 SER CB C 64.051 0.020 1 554 83 83 SER N N 115.228 0.020 1 555 84 84 PRO HA H 4.426 0.002 1 556 84 84 PRO HB2 H 2.234 0.002 2 557 84 84 PRO HB3 H 2.040 0.002 2 558 84 84 PRO CA C 63.609 0.020 1 559 84 84 PRO CB C 31.874 0.020 1 560 85 85 LEU H H 8.013 0.002 1 561 85 85 LEU HA H 4.334 0.002 1 562 85 85 LEU HB2 H 1.605 0.002 2 563 85 85 LEU HB3 H 1.605 0.002 2 564 85 85 LEU CA C 55.476 0.020 1 565 85 85 LEU CB C 42.240 0.020 1 566 85 85 LEU N N 120.138 0.020 1 567 86 86 SER H H 7.935 0.002 1 568 86 86 SER HA H 4.481 0.002 1 569 86 86 SER HB2 H 3.850 0.002 2 570 86 86 SER HB3 H 3.850 0.002 2 571 86 86 SER CA C 58.344 0.020 1 572 86 86 SER CB C 64.372 0.020 1 573 86 86 SER N N 114.758 0.020 1 574 87 87 GLY H H 8.030 0.002 1 575 87 87 GLY HA2 H 4.086 0.002 2 576 87 87 GLY HA3 H 4.086 0.002 2 577 87 87 GLY CA C 44.846 0.020 1 578 87 87 GLY N N 110.130 0.020 1 579 88 88 PRO HA H 4.406 0.002 1 580 88 88 PRO HB2 H 2.243 0.002 2 581 88 88 PRO HB3 H 1.885 0.002 2 582 88 88 PRO CA C 63.370 0.020 1 583 88 88 PRO CB C 31.794 0.020 1 584 89 89 ASN H H 8.192 0.002 1 585 89 89 ASN HA H 4.626 0.002 1 586 89 89 ASN HB2 H 2.804 0.002 2 587 89 89 ASN HB3 H 2.804 0.002 2 588 89 89 ASN CA C 53.483 0.020 1 589 89 89 ASN CB C 38.651 0.020 1 590 89 89 ASN N N 117.267 0.020 1 591 90 90 ARG HA H 4.329 0.002 1 592 90 90 ARG HB2 H 1.878 0.002 2 593 90 90 ARG HB3 H 1.764 0.002 2 594 90 90 ARG CA C 56.356 0.020 1 595 90 90 ARG CB C 30.598 0.020 1 596 91 91 PHE H H 8.073 0.002 1 597 91 91 PHE HA H 4.558 0.002 1 598 91 91 PHE HB2 H 3.128 0.002 2 599 91 91 PHE HB3 H 2.890 0.002 2 600 91 91 PHE CA C 58.028 0.020 1 601 91 91 PHE CB C 39.528 0.020 1 602 91 91 PHE N N 119.936 0.020 1 603 92 92 ASP H H 7.977 0.002 1 604 92 92 ASP HA H 4.428 0.002 1 605 92 92 ASP HB2 H 2.587 0.002 2 606 92 92 ASP HB3 H 2.587 0.002 2 607 92 92 ASP CA C 55.319 0.020 1 608 92 92 ASP CB C 40.886 0.020 1 609 92 92 ASP N N 118.948 0.020 1 610 93 93 LEU H H 7.855 0.002 1 611 93 93 LEU HA H 4.245 0.002 1 612 93 93 LEU HB2 H 1.515 0.002 2 613 93 93 LEU HB3 H 1.515 0.002 2 614 93 93 LEU CA C 55.636 0.020 1 615 93 93 LEU CB C 42.399 0.020 1 616 93 93 LEU N N 121.484 0.020 1 617 94 94 LEU H H 8.050 0.002 1 618 94 94 LEU HA H 4.271 0.002 1 619 94 94 LEU HB2 H 1.626 0.002 2 620 94 94 LEU HB3 H 1.626 0.002 2 621 94 94 LEU CA C 55.556 0.020 1 622 94 94 LEU CB C 42.160 0.020 1 623 94 94 LEU N N 120.559 0.020 1 624 95 95 ASN H H 8.186 0.002 1 625 95 95 ASN HA H 4.634 0.002 1 626 95 95 ASN HB2 H 2.824 0.002 2 627 95 95 ASN HB3 H 2.702 0.002 2 628 95 95 ASN CA C 53.644 0.020 1 629 95 95 ASN CB C 39.208 0.020 1 630 95 95 ASN N N 118.678 0.020 1 631 96 96 GLY H H 8.071 0.002 1 632 96 96 GLY HA2 H 3.867 0.002 2 633 96 96 GLY HA3 H 3.785 0.002 2 634 96 96 GLY CA C 45.922 0.020 1 635 96 96 GLY N N 107.625 0.020 1 636 97 97 GLU H H 8.071 0.002 1 637 97 97 GLU HA H 4.286 0.002 1 638 97 97 GLU HB2 H 1.962 0.002 2 639 97 97 GLU HB3 H 1.962 0.002 2 640 97 97 GLU CA C 56.630 0.020 1 641 97 97 GLU CB C 30.651 0.020 1 642 97 97 GLU N N 120.134 0.020 1 643 98 98 TRP H H 8.057 0.002 1 644 98 98 TRP HA H 4.690 0.002 1 645 98 98 TRP HB2 H 3.216 0.002 2 646 98 98 TRP HB3 H 3.216 0.002 2 647 98 98 TRP CA C 58.107 0.020 1 648 98 98 TRP CB C 29.641 0.020 1 649 98 98 TRP N N 121.042 0.020 1 650 99 99 VAL H H 7.975 0.002 1 651 99 99 VAL HB H 2.089 0.002 1 652 99 99 VAL HA H 4.105 0.002 1 653 99 99 VAL CA C 62.334 0.020 1 654 99 99 VAL CB C 32.990 0.020 1 655 99 99 VAL N N 119.400 0.020 1 656 100 100 SER H H 8.089 0.002 1 657 100 100 SER HA H 4.418 0.002 1 658 100 100 SER HB2 H 3.818 0.002 2 659 100 100 SER HB3 H 3.818 0.002 2 660 100 100 SER CA C 58.511 0.020 1 661 100 100 SER CB C 63.883 0.020 1 662 100 100 SER N N 117.318 0.020 1 663 101 101 LEU H H 7.973 0.002 1 664 101 101 LEU HA H 4.301 0.002 1 665 101 101 LEU HB2 H 1.413 0.002 2 666 101 101 LEU HB3 H 1.413 0.002 2 667 101 101 LEU CA C 55.317 0.020 1 668 101 101 LEU CB C 42.558 0.020 1 669 101 101 LEU N N 123.754 0.020 1 670 102 102 ARG HA H 4.233 0.002 1 671 102 102 ARG HB2 H 1.771 0.002 2 672 102 102 ARG HB3 H 1.847 0.002 2 673 102 102 ARG CA C 56.248 0.020 1 674 102 102 ARG CB C 30.224 0.020 1 675 103 103 ASN H H 8.267 0.002 1 676 103 103 ASN HA H 4.585 0.002 1 677 103 103 ASN HB2 H 2.855 0.002 2 678 103 103 ASN HB3 H 2.855 0.002 2 679 103 103 ASN CA C 53.403 0.020 1 680 103 103 ASN CB C 39.050 0.020 1 681 103 103 ASN N N 122.189 0.020 1 682 104 104 GLY H H 8.072 0.002 1 683 104 104 GLY HA2 H 3.888 0.002 2 684 104 104 GLY HA3 H 3.786 0.002 2 685 104 104 GLY CA C 45.907 0.020 1 686 104 104 GLY N N 107.243 0.020 1 687 105 105 THR H H 7.883 0.002 1 688 105 105 THR HA H 4.321 0.002 1 689 105 105 THR HB H 4.170 0.002 1 690 105 105 THR CA C 62.204 0.020 1 691 105 105 THR CB C 70.094 0.020 1 692 105 105 THR N N 113.919 0.020 1 693 106 106 LYS H H 8.285 0.002 1 694 106 106 LYS HA H 4.322 0.002 1 695 106 106 LYS HB2 H 1.911 0.002 2 696 106 106 LYS HB3 H 1.758 0.002 2 697 106 106 LYS CA C 56.065 0.020 1 698 106 106 LYS CB C 33.211 0.020 1 699 106 106 LYS N N 123.732 0.020 1 700 107 107 LEU H H 8.030 0.002 1 701 107 107 LEU HB2 H 1.656 0.002 2 702 107 107 LEU HB3 H 1.656 0.002 2 703 107 107 LEU CA C 56.273 0.020 1 704 107 107 LEU CB C 42.240 0.020 1 705 107 107 LEU N N 121.123 0.020 1 706 108 108 THR H H 7.853 0.002 1 707 108 108 THR HA H 4.286 0.002 1 708 108 108 THR HB H 4.251 0.002 1 709 108 108 THR CA C 62.372 0.020 1 710 108 108 THR CB C 69.590 0.020 1 711 108 108 THR N N 111.955 0.020 1 712 109 109 ASP H H 8.162 0.002 1 713 109 109 ASP HA H 4.538 0.002 1 714 109 109 ASP HB2 H 2.676 0.002 2 715 109 109 ASP HB3 H 2.676 0.002 2 716 109 109 ASP CA C 54.978 0.020 1 717 109 109 ASP CB C 41.203 0.020 1 718 109 109 ASP N N 122.025 0.020 1 719 110 110 ILE H H 7.800 0.002 1 720 110 110 ILE HA H 4.156 0.002 1 721 110 110 ILE HB H 1.860 0.002 1 722 110 110 ILE CA C 61.533 0.020 1 723 110 110 ILE CB C 38.872 0.020 1 724 110 110 ILE N N 119.331 0.020 1 725 111 111 LEU H H 8.065 0.002 1 726 111 111 LEU HA H 4.373 0.002 1 727 111 111 LEU HB2 H 1.618 0.002 2 728 111 111 LEU HB3 H 1.515 0.002 2 729 111 111 LEU CA C 55.322 0.020 1 730 111 111 LEU CB C 42.565 0.020 1 731 111 111 LEU N N 125.210 0.020 1 732 112 112 THR H H 7.901 0.002 1 733 112 112 THR HA H 4.302 0.002 1 734 112 112 THR HB H 4.237 0.002 1 735 112 112 THR CA C 62.540 0.020 1 736 112 112 THR CB C 69.926 0.020 1 737 112 112 THR N N 114.444 0.020 1 738 113 113 GLU H H 8.285 0.002 1 739 113 113 GLU HA H 4.258 0.002 1 740 113 113 GLU HB2 H 1.993 0.002 2 741 113 113 GLU HB3 H 1.993 0.002 2 742 113 113 GLU HG2 H 2.250 0.002 2 743 113 113 GLU HG3 H 2.250 0.002 2 744 113 113 GLU CA C 57.336 0.020 1 745 113 113 GLU CB C 30.386 0.020 1 746 113 113 GLU N N 122.240 0.020 1 747 114 114 GLU H H 8.180 0.002 1 748 114 114 GLU HA H 4.251 0.002 1 749 114 114 GLU HB2 H 2.045 0.002 2 750 114 114 GLU HB3 H 1.951 0.002 2 751 114 114 GLU HG2 H 2.264 0.002 2 752 114 114 GLU HG3 H 2.264 0.002 2 753 114 114 GLU CA C 57.151 0.020 1 754 114 114 GLU CB C 30.040 0.020 1 755 114 114 GLU N N 120.803 0.020 1 756 115 115 VAL H H 7.888 0.002 1 757 115 115 VAL HA H 3.977 0.002 1 758 115 115 VAL HB H 2.115 0.002 1 759 115 115 VAL HG1 H 0.942 0.002 9 760 115 115 VAL HG2 H 0.942 0.002 9 761 115 115 VAL CA C 63.530 0.020 1 762 115 115 VAL CB C 32.591 0.020 1 763 115 115 VAL N N 120.268 0.020 1 764 116 116 GLU H H 8.261 0.002 1 765 116 116 GLU HA H 4.172 0.002 1 766 116 116 GLU HB2 H 2.004 0.002 2 767 116 116 GLU HB3 H 2.004 0.002 2 768 116 116 GLU HG2 H 2.207 0.002 2 769 116 116 GLU HG3 H 2.207 0.002 2 770 116 116 GLU CA C 57.868 0.020 1 771 116 116 GLU CB C 29.960 0.020 1 772 116 116 GLU N N 121.949 0.020 1 773 117 117 LYS H H 8.000 0.002 1 774 117 117 LYS HA H 4.232 0.002 1 775 117 117 LYS HB2 H 1.809 0.002 2 776 117 117 LYS HB3 H 1.809 0.002 2 777 117 117 LYS CA C 56.752 0.020 1 778 117 117 LYS CB C 32.990 0.020 1 779 117 117 LYS N N 120.722 0.020 1 780 118 118 ALA H H 7.983 0.002 1 781 118 118 ALA HA H 4.296 0.002 1 782 118 118 ALA HB H 1.292 0.002 1 783 118 118 ALA CA C 52.622 0.020 1 784 118 118 ALA CB C 19.261 0.020 1 785 118 118 ALA N N 123.767 0.020 1 786 119 119 ILE H H 7.883 0.002 1 787 119 119 ILE HA H 4.163 0.002 1 788 119 119 ILE HB H 1.882 0.002 1 789 119 119 ILE HG12 H 1.197 0.002 2 790 119 119 ILE HG2 H 0.905 0.002 1 791 119 119 ILE CA C 61.533 0.020 1 792 119 119 ILE CB C 39.040 0.020 1 793 119 119 ILE N N 118.471 0.020 1 794 120 120 SER H H 8.095 0.002 1 795 120 120 SER HA H 4.432 0.002 1 796 120 120 SER HB2 H 3.866 0.002 2 797 120 120 SER HB3 H 3.866 0.002 2 798 120 120 SER CA C 58.511 0.020 1 799 120 120 SER CB C 63.883 0.020 1 800 120 120 SER N N 118.545 0.020 1 801 121 121 LYS H H 8.122 0.002 1 802 121 121 LYS HA H 4.414 0.002 1 803 121 121 LYS HB2 H 1.895 0.002 2 804 121 121 LYS HB3 H 1.773 0.002 2 805 121 121 LYS CA C 56.513 0.020 1 806 121 121 LYS CB C 33.229 0.020 1 807 121 121 LYS N N 122.987 0.020 1 808 122 122 SER H H 8.190 0.002 1 809 122 122 SER HA H 4.476 0.002 1 810 122 122 SER HB2 H 3.875 0.002 2 811 122 122 SER HB3 H 3.875 0.002 2 812 122 122 SER CA C 58.511 0.020 1 813 122 122 SER CB C 64.219 0.020 1 814 122 122 SER N N 117.166 0.020 1 815 123 123 GLN H H 7.846 0.002 1 816 123 123 GLN HA H 4.207 0.002 1 817 123 123 GLN HB2 H 2.114 0.002 2 818 123 123 GLN HB3 H 1.946 0.002 2 819 123 123 GLN HG2 H 2.300 0.002 2 820 123 123 GLN HG3 H 2.300 0.002 2 821 123 123 GLN CA C 57.756 0.020 1 822 123 123 GLN CB C 30.563 0.020 1 823 123 123 GLN N N 126.667 0.020 1 stop_ save_