data_17068 ####################### # 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 cold denaturation ; _BMRB_accession_number 17068 _BMRB_flat_file_name bmr17068.str _Entry_type original _Submission_date 2010-07-21 _Accession_date 2010-07-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'For the first time we report the NMR assigment of a natural protein under its cold 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" 480 "13C chemical shifts" 210 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-18 update BMRB 'update entry citation' 2010-11-09 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6356 'Yfh1 298K chemical shift assignment' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Understanding cold denaturation: the case study of yfh1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20979399 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Adrover Miquel . . 2 Esposito Veronica . . 3 Martorell Gabriel . . 4 Pastore Annalisa . . 5 Temussi 'Piero Andrea' . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 132 _Journal_issue 45 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16240 _Page_last 16246 _Year 2010 _Details . loop_ _Keyword 'Cold denaturation' Frataxin 'Residual secondary structure' 'Unfolded state' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Yeast frataxin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Frataxin $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 Frataxin stop_ loop_ _Biological_function 'Iron chaperon' 'Regulator/Inhibitor of the Fe-S cluster formation' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Yeast_frataxin_Yfh1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Yeast_frataxin_(Yfh1) _Molecular_mass 13783.4 _Mol_thiol_state 'all free' loop_ _Biological_function 'Inhibitor/regulator of Fe-S cluster formation' 'Iron chaperon' stop_ _Details . ############################## # 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 2015-10-28 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 17641 Yfh1 100.00 123 100.00 100.00 5.90e-83 BMRB 19991 Yeast_Frataxin_Yfh1 100.00 123 100.00 100.00 5.90e-83 PDB 2FQL "Crystal Structure Of Trimeric Frataxin From The Yeast Saccharomyces Cerevisiae" 100.00 123 98.37 99.19 4.70e-81 PDB 2GA5 "Yeast Frataxin" 100.00 123 100.00 100.00 5.90e-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 4.70e-81 PDB 3OER "Crystal Structure Of Trimeric Frataxin From The Yeast Saccharomyces Cerevisiae, Complexed With Cobalt" 100.00 123 98.37 99.19 4.70e-81 PDB 4EC2 "Crystal Structure Of Trimeric Frataxin From The Yeast Saccharomyces Cerevisiae, Complexed With Ferrous" 100.00 123 98.37 99.19 4.70e-81 DBJ GAA22128 "K7_Yfh1p [Saccharomyces cerevisiae Kyokai no. 7]" 100.00 174 99.19 100.00 4.11e-83 EMBL CAA98688 "YFH1 [Saccharomyces cerevisiae]" 100.00 174 99.19 100.00 4.11e-83 EMBL CAY78388 "Yfh1p [Saccharomyces cerevisiae EC1118]" 100.00 174 99.19 100.00 4.11e-83 GB AAS56486 "YDL120W [Saccharomyces cerevisiae]" 100.00 174 99.19 100.00 4.11e-83 GB AHY74893 "Yfh1p [Saccharomyces cerevisiae YJM993]" 100.00 174 99.19 100.00 4.11e-83 GB AJP37633 "Yfh1p [Saccharomyces cerevisiae YJM1078]" 100.00 174 99.19 100.00 4.11e-83 GB AJU57746 "Yfh1p [Saccharomyces cerevisiae YJM189]" 100.00 174 99.19 100.00 4.11e-83 GB AJU58449 "Yfh1p [Saccharomyces cerevisiae YJM193]" 100.00 174 99.19 100.00 4.11e-83 REF NP_010163 "ferroxidase [Saccharomyces cerevisiae S288c]" 100.00 174 99.19 100.00 4.11e-83 SP Q07540 "RecName: Full=Frataxin homolog, mitochondrial; Contains: RecName: Full=Frataxin homolog intermediate form; Flags: Precursor" 100.00 174 99.19 100.00 4.11e-83 TPG DAA11740 "TPA: ferroxidase [Saccharomyces cerevisiae S288c]" 100.00 174 99.19 100.00 4.11e-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 _Details $Yeast_frataxin_Yfh1 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae Yfh1 'Gene ID: 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 $Yeast_frataxin_Yfh1 'cell free synthesis' . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Yeast_frataxin_Yfh1 . mM 0.4 0.5 '[U-100% 13C; U-100% 15N]' D2O 90 % . . 'natural abundance' H2O 10 % . . '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 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'Instrument with a triple resonance probe (without 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.004 0.001 M pH 7.0 0.1 pH pressure 1 . atm temperature 272.0 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Water was used for the direct 1H referencing. 13C and 15N were referenced indirectly' 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 5.018 internal direct . . . 1.000000000 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_ _Software_label $XEASY stop_ 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' 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 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 1 1 MET CA C 55.023 0.020 1 2 1 1 MET CB C 32.866 0.020 1 3 2 2 GLU H H 8.986 0.010 1 4 2 2 GLU CA C 56.232 0.020 1 5 2 2 GLU CB C 30.378 0.020 1 6 2 2 GLU N N 124.534 0.050 1 7 3 3 SER H H 8.752 0.010 1 8 3 3 SER HA H 4.467 0.010 1 9 3 3 SER HB2 H 3.832 0.010 2 10 3 3 SER HB3 H 3.832 0.010 2 11 3 3 SER CA C 58.122 0.020 1 12 3 3 SER CB C 63.867 0.020 1 13 3 3 SER N N 117.977 0.050 1 14 4 4 SER H H 8.697 0.010 1 15 4 4 SER HA H 4.487 0.010 1 16 4 4 SER HB2 H 3.939 0.010 2 17 4 4 SER HB3 H 3.848 0.010 2 18 4 4 SER CA C 58.344 0.020 1 19 4 4 SER CB C 63.849 0.020 1 20 4 4 SER N N 118.570 0.050 1 21 5 5 THR H H 8.451 0.010 1 22 5 5 THR HA H 4.369 0.010 1 23 5 5 THR HB H 4.279 0.010 1 24 5 5 THR HG2 H 1.159 0.010 1 25 5 5 THR CA C 61.766 0.020 1 26 5 5 THR CB C 69.503 0.020 1 27 5 5 THR N N 115.474 0.050 1 28 6 6 ASP H H 8.354 0.010 1 29 6 6 ASP HA H 4.553 0.010 1 30 6 6 ASP HB2 H 2.670 0.010 2 31 6 6 ASP HB3 H 2.670 0.010 2 32 6 6 ASP CA C 54.699 0.020 1 33 6 6 ASP CB C 40.863 0.020 1 34 6 6 ASP N N 122.847 0.050 1 35 7 7 GLY H H 8.522 0.010 1 36 7 7 GLY HA2 H 3.908 0.010 2 37 7 7 GLY HA3 H 3.908 0.010 2 38 7 7 GLY CA C 45.326 0.020 1 39 7 7 GLY N N 109.810 0.050 1 40 8 8 GLN H H 8.233 0.010 1 41 8 8 GLN HA H 4.302 0.010 1 42 8 8 GLN HB2 H 2.050 0.010 2 43 8 8 GLN HB3 H 1.967 0.010 2 44 8 8 GLN HG2 H 2.297 0.010 2 45 8 8 GLN HG3 H 2.297 0.010 2 46 8 8 GLN CA C 55.552 0.020 1 47 8 8 GLN CB C 29.396 0.020 1 48 8 8 GLN N N 119.993 0.050 1 49 9 9 VAL H H 8.458 0.010 1 50 9 9 VAL HA H 4.052 0.010 1 51 9 9 VAL HB H 1.994 0.010 1 52 9 9 VAL HG1 H 0.903 0.010 1 53 9 9 VAL HG2 H 0.903 0.010 1 54 9 9 VAL CA C 62.431 0.020 1 55 9 9 VAL CB C 32.646 0.020 1 56 9 9 VAL N N 123.241 0.050 1 57 10 10 VAL H H 8.587 0.010 1 58 10 10 VAL HA H 4.381 0.010 1 59 10 10 VAL HB H 2.031 0.010 1 60 10 10 VAL HG1 H 0.930 0.010 1 61 10 10 VAL HG2 H 0.930 0.010 1 62 10 10 VAL CA C 59.785 0.020 1 63 10 10 VAL CB C 32.571 0.020 1 64 10 10 VAL N N 128.108 0.050 1 65 11 11 PRO HA H 4.361 0.010 1 66 11 11 PRO CA C 62.953 0.020 1 67 11 11 PRO CB C 32.173 0.020 1 68 12 12 GLN H H 8.641 0.010 1 69 12 12 GLN HA H 4.222 0.010 1 70 12 12 GLN HB2 H 2.037 0.010 2 71 12 12 GLN HB3 H 1.950 0.010 2 72 12 12 GLN HG2 H 2.336 0.010 2 73 12 12 GLN HG3 H 2.336 0.010 2 74 12 12 GLN CA C 55.781 0.020 1 75 12 12 GLN CB C 29.483 0.020 1 76 12 12 GLN N N 121.518 0.050 1 77 13 13 GLU H H 8.675 0.010 1 78 13 13 GLU HA H 4.222 0.010 1 79 13 13 GLU HB2 H 1.916 0.010 2 80 13 13 GLU HB3 H 1.916 0.010 2 81 13 13 GLU HG2 H 2.193 0.010 2 82 13 13 GLU HG3 H 2.193 0.010 2 83 13 13 GLU CA C 56.496 0.020 1 84 13 13 GLU CB C 30.086 0.020 1 85 13 13 GLU N N 123.352 0.050 1 86 14 14 VAL H H 8.466 0.010 1 87 14 14 VAL HA H 4.018 0.010 1 88 14 14 VAL HB H 2.005 0.010 1 89 14 14 VAL HG1 H 0.894 0.010 1 90 14 14 VAL HG2 H 0.894 0.010 1 91 14 14 VAL CA C 62.498 0.020 1 92 14 14 VAL CB C 32.637 0.020 1 93 14 14 VAL N N 123.373 0.050 1 94 15 15 LEU H H 8.500 0.010 1 95 15 15 LEU HA H 4.320 0.010 1 96 15 15 LEU HB2 H 1.592 0.010 2 97 15 15 LEU HB3 H 1.592 0.010 2 98 15 15 LEU HD1 H 0.896 0.010 1 99 15 15 LEU HD2 H 0.814 0.010 1 100 15 15 LEU HG H 1.481 0.010 1 101 15 15 LEU CA C 54.864 0.020 1 102 15 15 LEU CB C 42.382 0.020 1 103 15 15 LEU N N 126.897 0.050 1 104 16 16 ASN H H 8.579 0.010 1 105 16 16 ASN HA H 4.660 0.010 1 106 16 16 ASN HB2 H 2.758 0.010 2 107 16 16 ASN HB3 H 2.647 0.010 2 108 16 16 ASN CA C 52.909 0.020 1 109 16 16 ASN CB C 38.773 0.020 1 110 16 16 ASN N N 120.198 0.050 1 111 17 17 LEU H H 8.342 0.010 1 112 17 17 LEU HA H 4.560 0.010 1 113 17 17 LEU HB2 H 1.584 0.010 2 114 17 17 LEU HB3 H 1.584 0.010 2 115 17 17 LEU HD1 H 0.888 0.010 1 116 17 17 LEU HD2 H 0.888 0.010 1 117 17 17 LEU HG H 1.492 0.010 1 118 17 17 LEU CA C 52.984 0.020 1 119 17 17 LEU CB C 41.405 0.020 1 120 17 17 LEU N N 124.356 0.050 1 121 18 18 PRO CA C 62.733 0.020 1 122 18 18 PRO CB C 32.042 0.020 1 123 19 19 LEU H H 8.521 0.010 1 124 19 19 LEU HA H 4.283 0.010 1 125 19 19 LEU HB2 H 1.625 0.010 2 126 19 19 LEU HB3 H 1.625 0.010 2 127 19 19 LEU HD1 H 0.865 0.010 1 128 19 19 LEU HD2 H 0.865 0.010 1 129 19 19 LEU HG H 1.533 0.010 1 130 19 19 LEU CA C 55.023 0.020 1 131 19 19 LEU CB C 42.323 0.020 1 132 19 19 LEU N N 122.650 0.050 1 133 20 20 GLU H H 8.499 0.010 1 134 20 20 GLU HA H 4.381 0.010 1 135 20 20 GLU HB2 H 2.005 0.010 2 136 20 20 GLU HB3 H 1.870 0.010 2 137 20 20 GLU HG2 H 2.239 0.010 2 138 20 20 GLU HG3 H 2.239 0.010 2 139 20 20 GLU CA C 56.308 0.020 1 140 20 20 GLU CB C 30.283 0.020 1 141 20 20 GLU N N 122.983 0.050 1 142 21 21 LYS H H 8.416 0.010 1 143 21 21 LYS HA H 4.170 0.010 1 144 21 21 LYS HB2 H 1.972 0.010 2 145 21 21 LYS HB3 H 1.761 0.010 2 146 21 21 LYS HD2 H 1.674 0.010 2 147 21 21 LYS HD3 H 1.674 0.010 2 148 21 21 LYS HG2 H 1.361 0.010 2 149 21 21 LYS HG3 H 1.361 0.010 2 150 21 21 LYS CA C 56.308 0.020 1 151 21 21 LYS CB C 33.024 0.020 1 152 21 21 LYS N N 122.842 0.050 1 153 22 22 TYR H H 8.479 0.010 1 154 22 22 TYR HA H 4.216 0.010 1 155 22 22 TYR HB2 H 2.931 0.010 2 156 22 22 TYR HB3 H 2.931 0.010 2 157 22 22 TYR HD1 H 7.037 0.010 3 158 22 22 TYR HD2 H 7.037 0.010 3 159 22 22 TYR CA C 58.122 0.020 1 160 22 22 TYR CB C 38.770 0.020 1 161 22 22 TYR N N 122.983 0.050 1 162 23 23 HIS H H 8.328 0.010 1 163 23 23 HIS HA H 4.507 0.010 1 164 23 23 HIS HB2 H 3.085 0.010 2 165 23 23 HIS HB3 H 3.022 0.010 2 166 23 23 HIS HD2 H 7.048 0.010 1 167 23 23 HIS CA C 55.249 0.020 1 168 23 23 HIS CB C 29.547 0.020 1 169 23 23 HIS N N 122.574 0.050 1 170 24 24 GLU H H 8.525 0.010 1 171 24 24 GLU HA H 4.141 0.010 1 172 24 24 GLU HB2 H 2.001 0.010 2 173 24 24 GLU HB3 H 1.842 0.010 2 174 24 24 GLU HG2 H 2.201 0.010 2 175 24 24 GLU HG3 H 2.201 0.010 2 176 24 24 GLU CA C 56.124 0.020 1 177 24 24 GLU CB C 30.297 0.020 1 178 24 24 GLU N N 123.736 0.050 1 179 25 25 GLU H H 8.697 0.010 1 180 25 25 GLU HA H 4.184 0.010 1 181 25 25 GLU HB2 H 2.009 0.010 2 182 25 25 GLU HB3 H 1.861 0.010 2 183 25 25 GLU HG2 H 2.223 0.010 2 184 25 25 GLU HG3 H 2.223 0.010 2 185 25 25 GLU CA C 56.453 0.020 1 186 25 25 GLU CB C 30.006 0.020 1 187 25 25 GLU N N 122.864 0.050 1 188 26 26 ALA H H 8.591 0.010 1 189 26 26 ALA HA H 4.222 0.010 1 190 26 26 ALA HB H 1.386 0.010 1 191 26 26 ALA CA C 52.718 0.020 1 192 26 26 ALA CB C 19.248 0.020 1 193 26 26 ALA N N 124.740 0.050 1 194 27 27 ASP H H 8.429 0.010 1 195 27 27 ASP HA H 4.210 0.010 1 196 27 27 ASP HB2 H 2.666 0.010 2 197 27 27 ASP HB3 H 2.573 0.010 2 198 27 27 ASP CA C 54.660 0.020 1 199 27 27 ASP CB C 40.914 0.020 1 200 27 27 ASP N N 120.094 0.050 1 201 28 28 ASP H H 8.287 0.010 1 202 28 28 ASP HA H 4.527 0.010 1 203 28 28 ASP HB2 H 2.678 0.010 2 204 28 28 ASP HB3 H 2.635 0.010 2 205 28 28 ASP CA C 54.720 0.020 1 206 28 28 ASP CB C 40.735 0.020 1 207 28 28 ASP N N 120.684 0.050 1 208 29 29 TYR H H 8.132 0.010 1 209 29 29 TYR HA H 4.382 0.010 1 210 29 29 TYR HB2 H 3.034 0.010 2 211 29 29 TYR HB3 H 3.034 0.010 2 212 29 29 TYR HD1 H 7.060 0.010 3 213 29 29 TYR HD2 H 7.060 0.010 3 214 29 29 TYR HE1 H 6.784 0.010 3 215 29 29 TYR HE2 H 6.784 0.010 3 216 29 29 TYR CA C 58.954 0.020 1 217 29 29 TYR CB C 38.089 0.020 1 218 29 29 TYR N N 120.435 0.050 1 219 30 30 LEU H H 8.005 0.010 1 220 30 30 LEU HA H 4.083 0.010 1 221 30 30 LEU HB2 H 1.525 0.010 2 222 30 30 LEU HB3 H 1.525 0.010 2 223 30 30 LEU HD1 H 0.812 0.010 1 224 30 30 LEU HD2 H 0.812 0.010 1 225 30 30 LEU HG H 1.363 0.010 1 226 30 30 LEU CA C 55.325 0.020 1 227 30 30 LEU CB C 42.020 0.020 1 228 30 30 LEU N N 122.864 0.050 1 229 31 31 ASP H H 8.190 0.010 1 230 31 31 ASP HA H 4.418 0.010 1 231 31 31 ASP HB2 H 2.596 0.010 2 232 31 31 ASP HB3 H 2.532 0.010 2 233 31 31 ASP CA C 54.645 0.020 1 234 31 31 ASP CB C 40.735 0.020 1 235 31 31 ASP N N 119.901 0.050 1 236 32 32 HIS H H 8.206 0.010 1 237 32 32 HIS HA H 4.625 0.010 1 238 32 32 HIS HB2 H 3.288 0.010 2 239 32 32 HIS HB3 H 3.058 0.010 2 240 32 32 HIS HD2 H 7.198 0.010 1 241 32 32 HIS CA C 55.552 0.020 1 242 32 32 HIS CB C 28.791 0.020 1 243 32 32 HIS N N 118.397 0.050 1 244 33 33 LEU H H 8.201 0.010 1 245 33 33 LEU HA H 4.210 0.010 1 246 33 33 LEU HB2 H 1.674 0.010 2 247 33 33 LEU HB3 H 1.674 0.010 2 248 33 33 LEU HD1 H 0.842 0.010 1 249 33 33 LEU HD2 H 0.842 0.010 1 250 33 33 LEU HG H 1.513 0.010 1 251 33 33 LEU CA C 56.005 0.020 1 252 33 33 LEU CB C 41.945 0.020 1 253 33 33 LEU N N 122.753 0.050 1 254 34 34 LEU H H 8.294 0.010 1 255 34 34 LEU HA H 4.336 0.010 1 256 34 34 LEU HB2 H 1.653 0.010 2 257 34 34 LEU HB3 H 1.653 0.010 2 258 34 34 LEU HD1 H 0.877 0.010 1 259 34 34 LEU HD2 H 0.877 0.010 1 260 34 34 LEU HG H 1.566 0.010 1 261 34 34 LEU CA C 54.871 0.020 1 262 34 34 LEU CB C 41.869 0.020 1 263 34 34 LEU N N 121.276 0.050 1 264 35 35 ASP H H 8.167 0.010 1 265 35 35 ASP HA H 4.510 0.010 1 266 35 35 ASP HB2 H 2.666 0.010 2 267 35 35 ASP HB3 H 2.666 0.010 2 268 35 35 ASP CA C 54.713 0.020 1 269 35 35 ASP CB C 40.728 0.020 1 270 35 35 ASP N N 121.351 0.050 1 271 36 36 SER H H 8.378 0.010 1 272 36 36 SER HA H 4.396 0.010 1 273 36 36 SER HB2 H 3.853 0.010 2 274 36 36 SER HB3 H 3.853 0.010 2 275 36 36 SER CA C 58.322 0.020 1 276 36 36 SER CB C 63.586 0.020 1 277 36 36 SER N N 116.152 0.050 1 278 37 37 LEU H H 8.424 0.010 1 279 37 37 LEU HA H 4.315 0.010 1 280 37 37 LEU HB2 H 1.639 0.010 2 281 37 37 LEU HB3 H 1.573 0.010 2 282 37 37 LEU HD1 H 0.865 0.010 1 283 37 37 LEU HD2 H 0.865 0.010 1 284 37 37 LEU CA C 55.249 0.020 1 285 37 37 LEU CB C 41.945 0.020 1 286 37 37 LEU N N 124.371 0.050 1 287 38 38 GLU H H 8.416 0.010 1 288 38 38 GLU HA H 4.210 0.010 1 289 38 38 GLU HB2 H 1.975 0.010 2 290 38 38 GLU HB3 H 1.882 0.010 2 291 38 38 GLU HG2 H 2.203 0.010 2 292 38 38 GLU HG3 H 2.203 0.010 2 293 38 38 GLU CA C 56.613 0.020 1 294 38 38 GLU CB C 30.243 0.020 1 295 38 38 GLU N N 121.961 0.050 1 296 39 39 GLU H H 8.520 0.010 1 297 39 39 GLU HA H 4.199 0.010 1 298 39 39 GLU HB2 H 1.893 0.010 2 299 39 39 GLU HB3 H 1.893 0.010 2 300 39 39 GLU HG2 H 2.216 0.010 2 301 39 39 GLU HG3 H 2.216 0.010 2 302 39 39 GLU CA C 56.459 0.020 1 303 39 39 GLU CB C 30.303 0.020 1 304 39 39 GLU N N 122.651 0.050 1 305 40 40 LEU H H 8.496 0.010 1 306 40 40 LEU HA H 4.360 0.010 1 307 40 40 LEU HB2 H 1.663 0.010 2 308 40 40 LEU HB3 H 1.663 0.010 2 309 40 40 LEU HD1 H 0.854 0.010 1 310 40 40 LEU HD2 H 0.854 0.010 1 311 40 40 LEU HG H 1.571 0.010 1 312 40 40 LEU CA C 55.098 0.020 1 313 40 40 LEU CB C 42.247 0.020 1 314 40 40 LEU N N 124.135 0.050 1 315 41 41 SER H H 8.454 0.010 1 316 41 41 SER HA H 4.391 0.010 1 317 41 41 SER HB2 H 3.837 0.010 2 318 41 41 SER HB3 H 3.837 0.010 2 319 41 41 SER CA C 58.500 0.020 1 320 41 41 SER CB C 63.641 0.020 1 321 41 41 SER N N 117.362 0.050 1 322 42 42 GLU H H 8.158 0.010 1 323 42 42 GLU HA H 4.144 0.010 1 324 42 42 GLU HB2 H 2.101 0.010 2 325 42 42 GLU HB3 H 1.912 0.010 2 326 42 42 GLU HG2 H 2.289 0.010 2 327 42 42 GLU HG3 H 2.289 0.010 2 328 42 42 GLU CA C 57.365 0.020 1 329 42 42 GLU CB C 30.299 0.020 1 330 42 42 GLU N N 127.103 0.050 1 331 43 43 ALA H H 8.362 0.010 1 332 43 43 ALA HA H 4.199 0.010 1 333 43 43 ALA HB H 1.294 0.010 1 334 43 43 ALA CA C 52.307 0.020 1 335 43 43 ALA CB C 19.224 0.020 1 336 43 43 ALA N N 125.316 0.050 1 337 44 44 HIS H H 8.550 0.010 1 338 44 44 HIS HA H 4.584 0.010 1 339 44 44 HIS HB2 H 3.387 0.010 2 340 44 44 HIS HB3 H 3.387 0.010 2 341 44 44 HIS CA C 52.984 0.020 1 342 44 44 HIS CB C 28.923 0.020 1 343 44 44 HIS N N 118.987 0.050 1 344 45 45 PRO HA H 4.423 0.010 1 345 45 45 PRO HB2 H 2.282 0.010 2 346 45 45 PRO HB3 H 2.282 0.010 2 347 45 45 PRO HD2 H 3.581 0.010 2 348 45 45 PRO HD3 H 3.581 0.010 2 349 45 45 PRO HG2 H 1.913 0.010 2 350 45 45 PRO HG3 H 1.913 0.010 2 351 45 45 PRO CA C 63.177 0.020 1 352 45 45 PRO CB C 32.098 0.020 1 353 46 46 ASP H H 8.790 0.010 1 354 46 46 ASP HA H 4.579 0.010 1 355 46 46 ASP HB2 H 2.728 0.010 2 356 46 46 ASP HB3 H 2.596 0.010 2 357 46 46 ASP CA C 54.361 0.020 1 358 46 46 ASP CB C 40.764 0.020 1 359 46 46 ASP N N 120.834 0.050 1 360 47 47 CYS H H 8.364 0.010 1 361 47 47 CYS HA H 4.435 0.010 1 362 47 47 CYS HB2 H 2.850 0.010 2 363 47 47 CYS HB3 H 2.850 0.010 2 364 47 47 CYS CA C 57.947 0.020 1 365 47 47 CYS CB C 28.064 0.020 1 366 47 47 CYS N N 119.605 0.050 1 367 48 48 ILE H H 8.565 0.010 1 368 48 48 ILE HA H 4.466 0.010 1 369 48 48 ILE HB H 1.844 0.010 1 370 48 48 ILE HD1 H 0.739 0.010 1 371 48 48 ILE HG12 H 1.499 0.010 2 372 48 48 ILE HG13 H 1.130 0.010 2 373 48 48 ILE HG2 H 0.937 0.010 1 374 48 48 ILE CA C 58.694 0.020 1 375 48 48 ILE CB C 38.224 0.020 1 376 48 48 ILE N N 126.404 0.050 1 377 49 49 PRO HA H 4.366 0.010 1 378 49 49 PRO HB2 H 2.247 0.010 2 379 49 49 PRO HB3 H 1.971 0.010 2 380 49 49 PRO HG2 H 1.832 0.010 2 381 49 49 PRO HG3 H 1.832 0.010 2 382 49 49 PRO CA C 63.102 0.020 1 383 49 49 PRO CB C 32.173 0.020 1 384 50 50 ASP H H 8.581 0.010 1 385 50 50 ASP HA H 4.533 0.010 1 386 50 50 ASP HB2 H 2.689 0.010 2 387 50 50 ASP HB3 H 2.573 0.010 2 388 50 50 ASP CA C 54.585 0.020 1 389 50 50 ASP CB C 40.988 0.020 1 390 50 50 ASP N N 121.620 0.050 1 391 51 51 VAL H H 8.292 0.010 1 392 51 51 VAL HA H 4.055 0.010 1 393 51 51 VAL HB H 2.066 0.010 1 394 51 51 VAL HG1 H 0.891 0.010 1 395 51 51 VAL HG2 H 0.891 0.010 1 396 51 51 VAL CA C 62.504 0.020 1 397 51 51 VAL CB C 32.771 0.020 1 398 51 51 VAL N N 121.103 0.050 1 399 52 52 GLU H H 8.580 0.010 1 400 52 52 GLU HA H 4.224 0.010 1 401 52 52 GLU HB2 H 1.951 0.010 2 402 52 52 GLU HB3 H 1.951 0.010 2 403 52 52 GLU HG2 H 2.292 0.010 2 404 52 52 GLU HG3 H 2.292 0.010 2 405 52 52 GLU CA C 56.535 0.020 1 406 52 52 GLU CB C 29.925 0.020 1 407 52 52 GLU N N 124.481 0.050 1 408 53 53 LEU H H 8.376 0.010 1 409 53 53 LEU HA H 4.302 0.010 1 410 53 53 LEU HB2 H 1.628 0.010 2 411 53 53 LEU HB3 H 1.628 0.010 2 412 53 53 LEU HD1 H 0.911 0.010 1 413 53 53 LEU HD2 H 0.911 0.010 1 414 53 53 LEU HG H 1.507 0.010 1 415 53 53 LEU CA C 55.325 0.020 1 416 53 53 LEU CB C 42.020 0.020 1 417 53 53 LEU N N 123.677 0.050 1 418 54 54 SER H H 8.345 0.010 1 419 54 54 SER HA H 4.348 0.010 1 420 54 54 SER HB2 H 3.870 0.010 2 421 54 54 SER HB3 H 3.870 0.010 2 422 54 54 SER CA C 58.398 0.020 1 423 54 54 SER CB C 63.586 0.020 1 424 54 54 SER N N 116.105 0.050 1 425 55 55 HIS H H 8.498 0.010 1 426 55 55 HIS HA H 4.671 0.010 1 427 55 55 HIS HB2 H 3.242 0.010 2 428 55 55 HIS HB3 H 3.127 0.010 2 429 55 55 HIS CA C 55.601 0.020 1 430 55 55 HIS CB C 29.407 0.020 1 431 55 55 HIS N N 120.888 0.050 1 432 56 56 GLY H H 8.469 0.010 1 433 56 56 GLY HA2 H 4.362 0.010 2 434 56 56 GLY HA3 H 3.928 0.010 2 435 56 56 GLY CA C 45.085 0.020 1 436 56 56 GLY N N 109.800 0.050 1 437 57 57 VAL H H 8.214 0.010 1 438 57 57 VAL HA H 4.095 0.010 1 439 57 57 VAL HB H 2.040 0.010 1 440 57 57 VAL HG1 H 0.914 0.010 1 441 57 57 VAL HG2 H 0.914 0.010 1 442 57 57 VAL CA C 62.314 0.020 1 443 57 57 VAL CB C 32.666 0.020 1 444 57 57 VAL N N 119.901 0.050 1 445 58 58 MET H H 8.684 0.010 1 446 58 58 MET HA H 4.543 0.010 1 447 58 58 MET HB2 H 2.051 0.010 2 448 58 58 MET HB3 H 2.051 0.010 2 449 58 58 MET HG2 H 2.512 0.010 2 450 58 58 MET HG3 H 2.512 0.010 2 451 58 58 MET CA C 55.202 0.020 1 452 58 58 MET CB C 32.741 0.020 1 453 58 58 MET N N 125.110 0.050 1 454 59 59 THR H H 8.355 0.010 1 455 59 59 THR HA H 4.296 0.010 1 456 59 59 THR HB H 4.134 0.010 1 457 59 59 THR HG2 H 1.188 0.010 1 458 59 59 THR CA C 61.790 0.020 1 459 59 59 THR CB C 69.726 0.020 1 460 59 59 THR N N 117.362 0.050 1 461 60 60 LEU H H 8.451 0.010 1 462 60 60 LEU HA H 4.306 0.010 1 463 60 60 LEU HB2 H 1.602 0.010 2 464 60 60 LEU HB3 H 1.602 0.010 2 465 60 60 LEU HD1 H 0.842 0.010 1 466 60 60 LEU HD2 H 0.842 0.010 1 467 60 60 LEU HG H 1.525 0.010 1 468 60 60 LEU CA C 54.713 0.020 1 469 60 60 LEU CB C 42.382 0.020 1 470 60 60 LEU N N 125.390 0.050 1 471 61 61 GLU CA C 56.160 0.020 1 472 61 61 GLU CB C 30.370 0.020 1 473 62 62 ILE H H 8.475 0.010 1 474 62 62 ILE HA H 4.383 0.010 1 475 62 62 ILE HB H 1.809 0.010 1 476 62 62 ILE HD1 H 0.832 0.010 1 477 62 62 ILE HG12 H 1.548 0.010 2 478 62 62 ILE HG13 H 1.291 0.010 2 479 62 62 ILE HG2 H 0.902 0.010 1 480 62 62 ILE CA C 58.478 0.020 1 481 62 62 ILE CB C 38.434 0.020 1 482 62 62 ILE N N 125.257 0.050 1 483 63 63 PRO HA H 4.304 0.010 1 484 63 63 PRO HB2 H 2.160 0.010 2 485 63 63 PRO HB3 H 2.160 0.010 2 486 63 63 PRO CA C 62.957 0.020 1 487 63 63 PRO CB C 32.159 0.020 1 488 64 64 ALA H H 8.527 0.010 1 489 64 64 ALA HA H 4.199 0.010 1 490 64 64 ALA HB H 1.294 0.010 1 491 64 64 ALA CA C 52.393 0.020 1 492 64 64 ALA CB C 19.215 0.020 1 493 64 64 ALA N N 124.468 0.050 1 494 65 65 PHE H H 8.421 0.010 1 495 65 65 PHE HA H 4.533 0.010 1 496 65 65 PHE HB2 H 3.081 0.010 2 497 65 65 PHE HB3 H 3.081 0.010 2 498 65 65 PHE CA C 58.137 0.020 1 499 65 65 PHE CB C 39.375 0.020 1 500 65 65 PHE N N 120.090 0.050 1 501 66 66 GLY H H 8.419 0.010 1 502 66 66 GLY HA2 H 3.899 0.010 2 503 66 66 GLY HA3 H 3.715 0.010 2 504 66 66 GLY CA C 45.050 0.020 1 505 66 66 GLY N N 111.459 0.050 1 506 67 67 THR H H 8.002 0.010 1 507 67 67 THR HA H 4.250 0.010 1 508 67 67 THR HB H 4.094 0.010 1 509 67 67 THR HG2 H 1.076 0.010 1 510 67 67 THR CA C 61.963 0.020 1 511 67 67 THR CB C 69.949 0.020 1 512 67 67 THR N N 113.879 0.050 1 513 68 68 TYR H H 8.325 0.010 1 514 68 68 TYR HA H 4.591 0.010 1 515 68 68 TYR HB2 H 2.977 0.010 2 516 68 68 TYR HB3 H 2.846 0.010 2 517 68 68 TYR HD1 H 7.039 0.010 3 518 68 68 TYR HD2 H 7.039 0.010 3 519 68 68 TYR CA C 57.634 0.020 1 520 68 68 TYR CB C 38.780 0.020 1 521 68 68 TYR N N 123.098 0.050 1 522 69 69 VAL H H 8.189 0.010 1 523 69 69 VAL HA H 3.974 0.010 1 524 69 69 VAL HB H 1.885 0.010 1 525 69 69 VAL HG1 H 0.841 0.010 1 526 69 69 VAL HG2 H 0.841 0.010 1 527 69 69 VAL CA C 61.963 0.020 1 528 69 69 VAL CB C 33.126 0.020 1 529 69 69 VAL N N 123.972 0.050 1 530 70 70 ILE H H 8.349 0.010 1 531 70 70 ILE HA H 4.014 0.010 1 532 70 70 ILE HB H 1.767 0.010 1 533 70 70 ILE HG12 H 1.476 0.010 2 534 70 70 ILE HG13 H 1.137 0.010 2 535 70 70 ILE HG2 H 0.856 0.010 1 536 70 70 ILE CA C 61.157 0.020 1 537 70 70 ILE CB C 38.631 0.020 1 538 70 70 ILE N N 125.774 0.050 1 539 71 71 ASN H H 8.638 0.010 1 540 71 71 ASN HA H 4.660 0.010 1 541 71 71 ASN HB2 H 2.815 0.010 2 542 71 71 ASN HB3 H 2.713 0.010 2 543 71 71 ASN CA C 53.037 0.020 1 544 71 71 ASN CB C 38.929 0.020 1 545 71 71 ASN N N 123.721 0.050 1 546 81 81 LEU CA C 55.107 0.020 1 547 81 81 LEU CB C 42.317 0.020 1 548 82 82 ALA H H 8.410 0.010 1 549 82 82 ALA HA H 4.215 0.010 1 550 82 82 ALA HB H 1.282 0.010 1 551 82 82 ALA CA C 52.377 0.020 1 552 82 82 ALA CB C 19.266 0.020 1 553 82 82 ALA N N 125.637 0.050 1 554 83 83 SER H H 8.311 0.010 1 555 83 83 SER HA H 4.648 0.010 1 556 83 83 SER HB2 H 3.790 0.010 2 557 83 83 SER HB3 H 3.790 0.010 2 558 83 83 SER CA C 56.005 0.020 1 559 83 83 SER CB C 63.263 0.020 1 560 83 83 SER N N 116.567 0.050 1 561 84 84 PRO CA C 62.138 0.020 1 562 84 84 PRO CB C 34.763 0.020 1 563 85 85 LEU H H 8.715 0.010 1 564 85 85 LEU HA H 4.291 0.010 1 565 85 85 LEU HB2 H 1.624 0.010 2 566 85 85 LEU HB3 H 1.624 0.010 2 567 85 85 LEU HD1 H 0.883 0.010 1 568 85 85 LEU HD2 H 0.883 0.010 1 569 85 85 LEU HG H 1.537 0.010 1 570 85 85 LEU CA C 55.592 0.020 1 571 85 85 LEU CB C 42.202 0.020 1 572 85 85 LEU N N 121.893 0.050 1 573 86 86 SER H H 8.587 0.010 1 574 86 86 SER HA H 4.547 0.010 1 575 86 86 SER HB2 H 3.850 0.010 2 576 86 86 SER HB3 H 3.850 0.010 2 577 86 86 SER CA C 58.273 0.020 1 578 86 86 SER CB C 63.716 0.020 1 579 86 86 SER N N 118.473 0.050 1 580 87 87 GLY H H 8.327 0.010 1 581 87 87 GLY HA2 H 4.082 0.010 2 582 87 87 GLY HA3 H 3.573 0.010 2 583 87 87 GLY CA C 44.666 0.020 1 584 87 87 GLY N N 110.721 0.050 1 585 88 88 PRO HA H 4.377 0.010 1 586 88 88 PRO HB3 H 1.860 0.010 2 587 88 88 PRO CA C 62.809 0.020 1 588 88 88 PRO CB C 31.815 0.020 1 589 89 89 ASN H H 8.596 0.010 1 590 89 89 ASN HA H 4.630 0.010 1 591 89 89 ASN HB2 H 2.719 0.010 2 592 89 89 ASN HB3 H 2.719 0.010 2 593 89 89 ASN CA C 53.133 0.020 1 594 89 89 ASN CB C 38.770 0.020 1 595 89 89 ASN N N 118.788 0.050 1 596 90 90 ARG H H 8.695 0.010 1 597 90 90 ARG HA H 4.245 0.010 1 598 90 90 ARG HB2 H 1.913 0.010 2 599 90 90 ARG HB3 H 1.913 0.010 2 600 90 90 ARG HD2 H 3.191 0.010 2 601 90 90 ARG HD3 H 3.191 0.010 2 602 90 90 ARG HG2 H 1.591 0.010 2 603 90 90 ARG HG3 H 1.591 0.010 2 604 90 90 ARG CA C 56.308 0.020 1 605 90 90 ARG CB C 30.303 0.020 1 606 90 90 ARG N N 124.253 0.050 1 607 94 94 LEU CA C 54.706 0.020 1 608 94 94 LEU CB C 42.564 0.020 1 609 95 95 ASN H H 8.534 0.010 1 610 95 95 ASN HA H 4.625 0.010 1 611 95 95 ASN HB2 H 2.712 0.010 2 612 95 95 ASN HB3 H 2.643 0.010 2 613 95 95 ASN CA C 52.982 0.020 1 614 95 95 ASN CB C 38.467 0.020 1 615 95 95 ASN N N 120.586 0.050 1 616 96 96 GLY H H 8.600 0.010 1 617 96 96 GLY HA2 H 3.928 0.010 2 618 96 96 GLY HA3 H 3.928 0.010 2 619 96 96 GLY CA C 45.120 0.020 1 620 96 96 GLY N N 109.841 0.050 1 621 98 98 TRP CA C 58.468 0.020 1 622 98 98 TRP CB C 30.181 0.020 1 623 99 99 VAL H H 8.217 0.010 1 624 99 99 VAL HA H 4.281 0.010 1 625 99 99 VAL HB H 2.397 0.010 1 626 99 99 VAL HG1 H 0.872 0.010 1 627 99 99 VAL HG2 H 0.872 0.010 1 628 99 99 VAL CA C 62.658 0.020 1 629 99 99 VAL CB C 34.536 0.020 1 630 99 99 VAL N N 124.297 0.050 1 631 100 100 SER H H 8.450 0.010 1 632 100 100 SER HA H 4.374 0.010 1 633 100 100 SER HB2 H 3.924 0.010 2 634 100 100 SER HB3 H 3.834 0.010 2 635 100 100 SER CA C 58.323 0.020 1 636 100 100 SER CB C 63.653 0.020 1 637 100 100 SER N N 114.172 0.050 1 638 101 101 LEU CA C 55.526 0.020 1 639 101 101 LEU CB C 42.152 0.020 1 640 102 102 ARG H H 8.615 0.010 1 641 102 102 ARG HA H 4.273 0.010 1 642 102 102 ARG HB2 H 1.879 0.010 2 643 102 102 ARG HB3 H 1.879 0.010 2 644 102 102 ARG HD2 H 3.191 0.010 2 645 102 102 ARG HD3 H 3.191 0.010 2 646 102 102 ARG HG2 H 1.625 0.010 2 647 102 102 ARG HG3 H 1.625 0.010 2 648 102 102 ARG CA C 56.232 0.020 1 649 102 102 ARG CB C 30.378 0.020 1 650 102 102 ARG N N 121.987 0.050 1 651 103 103 ASN CA C 53.240 0.020 1 652 103 103 ASN CB C 38.769 0.020 1 653 104 104 GLY H H 8.442 0.010 1 654 104 104 GLY HA2 H 4.215 0.010 2 655 104 104 GLY HA3 H 3.934 0.010 2 656 104 104 GLY CA C 45.271 0.020 1 657 104 104 GLY N N 109.411 0.050 1 658 105 105 THR H H 8.161 0.010 1 659 105 105 THR HA H 4.292 0.010 1 660 105 105 THR HB H 4.166 0.010 1 661 105 105 THR CA C 62.053 0.020 1 662 105 105 THR CB C 69.764 0.020 1 663 105 105 THR N N 114.575 0.050 1 664 106 106 LYS CA C 56.414 0.020 1 665 106 106 LYS CB C 33.087 0.020 1 666 107 107 LEU H H 8.508 0.010 1 667 107 107 LEU HA H 4.360 0.010 1 668 107 107 LEU HB2 H 1.640 0.010 2 669 107 107 LEU HB3 H 1.640 0.010 2 670 107 107 LEU HD1 H 0.865 0.010 1 671 107 107 LEU HD2 H 0.865 0.010 1 672 107 107 LEU CA C 55.023 0.020 1 673 107 107 LEU CB C 42.020 0.020 1 674 107 107 LEU N N 124.534 0.050 1 675 108 108 THR H H 8.248 0.010 1 676 108 108 THR HA H 4.400 0.010 1 677 108 108 THR HB H 4.238 0.010 1 678 108 108 THR HG2 H 1.176 0.010 1 679 108 108 THR CA C 62.204 0.020 1 680 108 108 THR CB C 69.764 0.020 1 681 108 108 THR N N 116.152 0.050 1 682 109 109 ASP H H 8.272 0.010 1 683 109 109 ASP HA H 4.544 0.010 1 684 109 109 ASP HB2 H 1.890 0.010 2 685 109 109 ASP HB3 H 1.890 0.010 2 686 109 109 ASP CA C 54.796 0.020 1 687 109 109 ASP CB C 40.886 0.020 1 688 109 109 ASP N N 122.852 0.050 1 689 112 112 THR CA C 62.307 0.020 1 690 112 112 THR CB C 69.735 0.020 1 691 113 113 GLU H H 8.532 0.010 1 692 113 113 GLU HA H 4.245 0.010 1 693 113 113 GLU HB2 H 2.193 0.010 2 694 113 113 GLU HB3 H 1.982 0.010 2 695 113 113 GLU CA C 56.294 0.020 1 696 113 113 GLU CB C 30.219 0.020 1 697 113 113 GLU N N 123.392 0.050 1 698 114 114 GLU H H 8.547 0.010 1 699 114 114 GLU HA H 4.222 0.010 1 700 114 114 GLU HB2 H 1.916 0.010 2 701 114 114 GLU HB3 H 1.916 0.010 2 702 114 114 GLU HG2 H 2.216 0.010 2 703 114 114 GLU HG3 H 2.216 0.010 2 704 114 114 GLU CA C 56.837 0.020 1 705 114 114 GLU CB C 29.925 0.020 1 706 114 114 GLU N N 122.273 0.050 1 707 115 115 VAL H H 8.246 0.010 1 708 115 115 VAL HA H 3.973 0.010 1 709 115 115 VAL HB H 2.043 0.010 1 710 115 115 VAL HG1 H 0.915 0.010 1 711 115 115 VAL HG2 H 0.915 0.010 1 712 115 115 VAL CA C 63.187 0.020 1 713 115 115 VAL CB C 32.495 0.020 1 714 115 115 VAL N N 122.216 0.050 1 715 116 116 GLU H H 8.379 0.010 1 716 116 116 GLU HA H 4.049 0.010 1 717 116 116 GLU CA C 56.610 0.020 1 718 116 116 GLU CB C 29.849 0.020 1 719 116 116 GLU N N 123.670 0.050 1 720 117 117 LYS H H 8.455 0.010 1 721 117 117 LYS HA H 4.332 0.010 1 722 117 117 LYS HB2 H 1.965 0.010 2 723 117 117 LYS HB3 H 1.866 0.010 2 724 117 117 LYS HD2 H 1.681 0.010 2 725 117 117 LYS HD3 H 1.681 0.010 2 726 117 117 LYS HG2 H 1.475 0.010 2 727 117 117 LYS HG3 H 1.475 0.010 2 728 117 117 LYS CA C 56.459 0.020 1 729 117 117 LYS CB C 33.024 0.020 1 730 117 117 LYS N N 122.251 0.050 1 731 118 118 ALA H H 8.321 0.010 1 732 118 118 ALA HA H 4.247 0.010 1 733 118 118 ALA HB H 1.369 0.010 1 734 118 118 ALA CA C 52.633 0.020 1 735 118 118 ALA CB C 18.991 0.020 1 736 118 118 ALA N N 125.183 0.050 1 737 119 119 ILE H H 8.289 0.010 1 738 119 119 ILE HA H 4.091 0.010 1 739 119 119 ILE HB H 1.859 0.010 1 740 119 119 ILE HD1 H 0.835 0.010 1 741 119 119 ILE HG12 H 1.522 0.010 2 742 119 119 ILE HG13 H 1.153 0.010 2 743 119 119 ILE HG2 H 0.913 0.010 1 744 119 119 ILE CA C 61.340 0.020 1 745 119 119 ILE CB C 38.560 0.020 1 746 119 119 ILE N N 120.694 0.050 1 747 120 120 SER H H 8.486 0.010 1 748 120 120 SER HA H 4.395 0.010 1 749 120 120 SER HB2 H 3.841 0.010 2 750 120 120 SER HB3 H 3.841 0.010 2 751 120 120 SER CA C 58.198 0.020 1 752 120 120 SER CB C 63.641 0.020 1 753 120 120 SER N N 120.414 0.050 1 754 121 121 LYS H H 8.570 0.010 1 755 121 121 LYS HA H 4.194 0.010 1 756 121 121 LYS HB2 H 1.961 0.010 2 757 121 121 LYS HB3 H 1.961 0.010 2 758 121 121 LYS HD2 H 1.625 0.010 2 759 121 121 LYS HD3 H 1.625 0.010 2 760 121 121 LYS HE2 H 3.214 0.010 2 761 121 121 LYS HE3 H 3.214 0.010 2 762 121 121 LYS HG2 H 1.372 0.010 2 763 121 121 LYS HG3 H 1.372 0.010 2 764 121 121 LYS CA C 56.232 0.020 1 765 121 121 LYS CB C 33.100 0.020 1 766 121 121 LYS N N 123.949 0.050 1 767 122 122 SER H H 8.441 0.010 1 768 122 122 SER HA H 4.433 0.010 1 769 122 122 SER HB2 H 3.854 0.010 2 770 122 122 SER HB3 H 3.854 0.010 2 771 122 122 SER CA C 58.424 0.020 1 772 122 122 SER CB C 63.716 0.020 1 773 122 122 SER N N 117.860 0.050 1 774 123 123 GLN H H 7.954 0.010 1 775 123 123 GLN HA H 4.176 0.010 1 776 123 123 GLN HB2 H 1.963 0.010 2 777 123 123 GLN HB3 H 1.963 0.010 2 778 123 123 GLN HG2 H 2.373 0.010 2 779 123 123 GLN HG3 H 2.373 0.010 2 780 123 123 GLN CA C 57.399 0.020 1 781 123 123 GLN CB C 30.299 0.020 1 782 123 123 GLN N N 126.985 0.050 1 stop_ save_