data_18670 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Sgt2 homodimerization domain ; _BMRB_accession_number 18670 _BMRB_flat_file_name bmr18670.str _Entry_type original _Submission_date 2012-08-19 _Accession_date 2012-08-19 _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 Chartron Justin W. . 2 VanderVelde David G. . 3 Clemons William M. Jr. stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 352 "13C chemical shifts" 284 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-18 update BMRB 'update entry citation' 2012-11-20 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18669 'Get5 ubiquitin-like domain' 18671 'complex between the Sgt2 homodimerization domain and the Get5 UBL domain' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structures of the Sgt2/SGTA dimerization domain with the Get5/UBL4A UBL domain reveal an interaction that forms a conserved dynamic interface.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23142665 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chartron Justin W. . 2 VanderVelde David G. . 3 Clemons William M. Jr. stop_ _Journal_abbreviation 'Cell Rep.' _Journal_name_full 'Cell reports' _Journal_volume 2 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1620 _Page_last 1632 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Sgt2 homodimerization domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Sgt2 homodimerization domain, 1' $Sgt2 'Sgt2 homodimerization domain, 2' $Sgt2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Sgt2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sgt2 _Molecular_mass 7889.790 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; SVDSASKEEIAALIVNYFSS IVEKKEISEDGADSLNVAMD CISEAFGFEREAVSGILGKS EFKGQHLADILNSA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 SER 2 0 VAL 3 1 ASP 4 2 SER 5 3 ALA 6 4 SER 7 5 LYS 8 6 GLU 9 7 GLU 10 8 ILE 11 9 ALA 12 10 ALA 13 11 LEU 14 12 ILE 15 13 VAL 16 14 ASN 17 15 TYR 18 16 PHE 19 17 SER 20 18 SER 21 19 ILE 22 20 VAL 23 21 GLU 24 22 LYS 25 23 LYS 26 24 GLU 27 25 ILE 28 26 SER 29 27 GLU 30 28 ASP 31 29 GLY 32 30 ALA 33 31 ASP 34 32 SER 35 33 LEU 36 34 ASN 37 35 VAL 38 36 ALA 39 37 MET 40 38 ASP 41 39 CYS 42 40 ILE 43 41 SER 44 42 GLU 45 43 ALA 46 44 PHE 47 45 GLY 48 46 PHE 49 47 GLU 50 48 ARG 51 49 GLU 52 50 ALA 53 51 VAL 54 52 SER 55 53 GLY 56 54 ILE 57 55 LEU 58 56 GLY 59 57 LYS 60 58 SER 61 59 GLU 62 60 PHE 63 61 LYS 64 62 GLY 65 63 GLN 66 64 HIS 67 65 LEU 68 66 ALA 69 67 ASP 70 68 ILE 71 69 LEU 72 70 ASN 73 71 SER 74 72 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-29 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 18341 Sgt2_nt 95.95 92 100.00 100.00 1.45e-40 PDB 2LXB "Solution Structure Of The Sgt2 Homodimerization Domain" 100.00 74 100.00 100.00 2.26e-42 PDB 2LXC "Solution Structure Of The Complex Between The Sgt2 Homodimerization Domain And The Get5 Ubl Domain" 100.00 74 100.00 100.00 2.26e-42 PDB 3ZDM "Crystal Structure Of The Sgt2 N Domain And The Get5 Ubl Domain Complex" 95.95 72 100.00 100.00 2.25e-40 PDB 4ASV "Solution Structure Of The N-terminal Dimerisation Domain Of Sgt2" 95.95 92 100.00 100.00 1.47e-40 PDB 4ASW "Structure Of The Complex Between The N-terminal Dimerisation Domain Of Sgt2 And The Ubl Domain Of Get5" 95.95 92 100.00 100.00 1.47e-40 DBJ GAA26330 "K7_Sgt2p [Saccharomyces cerevisiae Kyokai no. 7]" 95.95 346 100.00 100.00 6.16e-39 EMBL CAA99195 "unnamed protein product [Saccharomyces cerevisiae]" 95.95 346 100.00 100.00 6.16e-39 EMBL CAY86295 "Sgt2p [Saccharomyces cerevisiae EC1118]" 95.95 346 100.00 100.00 6.16e-39 GB AAC49487 "hypothetical protein UNF346 [Saccharomyces cerevisiae]" 95.95 346 100.00 100.00 6.16e-39 GB AHY77314 "Sgt2p [Saccharomyces cerevisiae YJM993]" 95.95 346 100.00 100.00 6.16e-39 GB AJP41546 "Sgt2p [Saccharomyces cerevisiae YJM1078]" 95.95 346 100.00 100.00 6.16e-39 GB AJT70966 "Sgt2p [Saccharomyces cerevisiae YJM189]" 95.95 346 100.00 100.00 6.16e-39 GB AJT71456 "Sgt2p [Saccharomyces cerevisiae YJM193]" 95.95 346 100.00 100.00 6.16e-39 REF NP_014649 "Sgt2p [Saccharomyces cerevisiae S288c]" 95.95 346 100.00 100.00 6.16e-39 SP Q12118 "RecName: Full=Small glutamine-rich tetratricopeptide repeat-containing protein 2; AltName: Full=SGT/UBP; AltName: Full=Viral pr" 95.95 346 100.00 100.00 6.16e-39 TPG DAA10789 "TPA: Sgt2p [Saccharomyces cerevisiae S288c]" 95.95 346 100.00 100.00 6.16e-39 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 $Sgt2 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae Sgt2 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 $Sgt2 'recombinant technology' . Escherichia coli NiCo21(DE3) pET33b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Sample is a symmetric homodimer. 2 mM monomer, or 1 mM dimer, were used.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sgt2 2 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'gel solution' _Details 'Sample is a symmetric homodimer. 2 mM monomer, or 1 mM dimer, were used.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sgt2 2 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' Polyacrylamide 7 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type 'gel solution' _Details 'Sample is a symmetric homodimer. 2 mM monomer, or 1 mM dimer, were used.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sgt2 2 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS+ _Saveframe_category software _Name TALOS+ _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_PALES _Saveframe_category software _Name PALES _Version . loop_ _Vendor _Address _Electronic_address 'Zweckstetter and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_(H)CCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _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_2D_1H-13C_HSQC_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 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 . mM pH 6.1 . pH pressure 1 . atm temperature 297.5 . 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 4.778 internal indirect . . . 0.251457 water H 1 protons ppm 4.778 internal direct . . . 1.0 water N 15 protons ppm 4.778 internal indirect . . . 0.1013401 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 CBCA(CO)NH' '3D HNCACB' '3D (H)CCH-TOCSY' '3D 1H-15N TOCSY' '2D 1H-13C HSQC aliphatic' '3D 1H-15N NOESY' '3D HNCA' '3D HNCO' '3D C(CO)NH' '2D 1H-13C HSQC aromatic' '3D 1H-13C NOESY aromatic' '3D HCCH-TOCSY' '3D HCCH-COSY' 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 'Sgt2 homodimerization domain, 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 SER C C 171.429 0 1 2 -1 1 SER CA C 57.352 0.07 1 3 -1 1 SER CB C 63.312 0 1 4 0 2 VAL H H 8.665 0.004 1 5 0 2 VAL HA H 4.136 0.003 1 6 0 2 VAL HB H 2.101 0.002 1 7 0 2 VAL HG2 H 0.902 0.005 1 8 0 2 VAL C C 175.66 0 1 9 0 2 VAL CA C 62.898 0.039 1 10 0 2 VAL CB C 32.565 0.026 1 11 0 2 VAL CG2 C 20.566 0.224 1 12 0 2 VAL N N 119.992 0.023 1 13 1 3 ASP H H 8.414 0.001 1 14 1 3 ASP HA H 4.646 0.002 1 15 1 3 ASP HB2 H 2.703 0.003 2 16 1 3 ASP HB3 H 2.608 0.003 2 17 1 3 ASP C C 175.989 0 1 18 1 3 ASP CA C 54.562 0.096 1 19 1 3 ASP CB C 41.35 0.046 1 20 1 3 ASP N N 122.533 0.009 1 21 2 4 SER H H 8.072 0.001 1 22 2 4 SER HA H 4.792 0 1 23 2 4 SER HB2 H 4.418 0 2 24 2 4 SER HB3 H 3.839 0 2 25 2 4 SER C C 173.897 0 1 26 2 4 SER CA C 58.39 0.1 1 27 2 4 SER CB C 64.097 0.05 1 28 2 4 SER N N 115.401 0.035 1 29 3 5 ALA H H 8.337 0.006 1 30 3 5 ALA HA H 4.477 0.007 1 31 3 5 ALA HB H 1.28 0.003 1 32 3 5 ALA C C 177.339 0 1 33 3 5 ALA CA C 52.163 0.067 1 34 3 5 ALA CB C 20.099 0.03 1 35 3 5 ALA N N 126.041 0.054 1 36 4 6 SER H H 8.883 0.003 1 37 4 6 SER HA H 4.612 0.001 1 38 4 6 SER HB2 H 4.07 0.003 2 39 4 6 SER HB3 H 4.452 0.008 2 40 4 6 SER C C 175.422 0 1 41 4 6 SER CA C 57.139 0.028 1 42 4 6 SER CB C 65.772 0.055 1 43 4 6 SER N N 118.462 0.017 1 44 5 7 LYS H H 9.007 0.003 1 45 5 7 LYS HA H 4.144 0.004 1 46 5 7 LYS HB2 H 1.934 0 2 47 5 7 LYS HB3 H 2.107 0 2 48 5 7 LYS HG2 H 1.705 0 2 49 5 7 LYS HG3 H 1.828 0.001 2 50 5 7 LYS HD2 H 1.831 0.002 2 51 5 7 LYS HD3 H 1.987 0.002 2 52 5 7 LYS HE2 H 3.195 0.002 2 53 5 7 LYS HE3 H 3.268 0.003 2 54 5 7 LYS C C 178.531 0 1 55 5 7 LYS CA C 59.646 0.052 1 56 5 7 LYS CB C 32.195 0.033 1 57 5 7 LYS CG C 25.471 0.149 1 58 5 7 LYS CD C 29.753 0.091 1 59 5 7 LYS CE C 42.305 0.088 1 60 5 7 LYS N N 120.133 0.02 1 61 6 8 GLU H H 8.941 0.002 1 62 6 8 GLU HA H 3.854 0.005 1 63 6 8 GLU HB2 H 2.309 0.002 2 64 6 8 GLU HB3 H 2.025 0.002 2 65 6 8 GLU HG2 H 2.684 0.002 2 66 6 8 GLU HG3 H 2.487 0.002 2 67 6 8 GLU C C 177.706 0 1 68 6 8 GLU CA C 61.475 0.092 1 69 6 8 GLU CB C 28.813 0.068 1 70 6 8 GLU CG C 37.793 0.039 1 71 6 8 GLU N N 119.911 0.036 1 72 7 9 GLU H H 7.715 0.001 1 73 7 9 GLU HA H 3.667 0.005 1 74 7 9 GLU HB2 H 2.474 0.002 2 75 7 9 GLU HB3 H 1.861 0.004 2 76 7 9 GLU HG2 H 2.347 0.002 2 77 7 9 GLU HG3 H 2.095 0.003 2 78 7 9 GLU C C 178.402 0 1 79 7 9 GLU CA C 59.608 0.069 1 80 7 9 GLU CB C 29.488 0.013 1 81 7 9 GLU CG C 37.852 0.039 1 82 7 9 GLU N N 119.206 0.029 1 83 8 10 ILE H H 8.16 0.002 1 84 8 10 ILE HA H 3.266 0.004 1 85 8 10 ILE HB H 1.749 0.008 1 86 8 10 ILE HG12 H 1.805 0.004 2 87 8 10 ILE HG13 H 0.631 0.015 2 88 8 10 ILE HG2 H 0.219 0.006 1 89 8 10 ILE HD1 H 0.651 0.004 1 90 8 10 ILE C C 177.625 0 1 91 8 10 ILE CA C 65.882 0.113 1 92 8 10 ILE CB C 37.607 0.076 1 93 8 10 ILE CG1 C 29.636 0.061 1 94 8 10 ILE CG2 C 17.623 0.066 1 95 8 10 ILE CD1 C 12.737 0.023 1 96 8 10 ILE N N 119.005 0.031 1 97 9 11 ALA H H 8.246 0.002 1 98 9 11 ALA HA H 3.878 0 1 99 9 11 ALA HB H 1.054 0.001 1 100 9 11 ALA CA C 55.885 0.024 1 101 9 11 ALA CB C 18.197 0.011 1 102 9 11 ALA N N 120.986 0.032 1 103 10 12 ALA H H 8.31 0 1 104 10 12 ALA HB H 1.157 0.003 1 105 10 12 ALA C C 178.702 0 1 106 10 12 ALA CA C 55.478 0.079 1 107 10 12 ALA CB C 17.494 0.03 1 108 10 12 ALA N N 120.565 0 1 109 11 13 LEU H H 8.174 0.003 1 110 11 13 LEU HA H 3.853 0.004 1 111 11 13 LEU HB3 H 1.625 0 1 112 11 13 LEU HD2 H 0.481 0.004 1 113 11 13 LEU C C 179.962 0 1 114 11 13 LEU CA C 58.064 0.11 1 115 11 13 LEU CB C 41.92 0.058 1 116 11 13 LEU CD2 C 24.187 0.103 1 117 11 13 LEU N N 121.426 0.041 1 118 12 14 ILE H H 8.212 0.004 1 119 12 14 ILE HA H 3.265 0.003 1 120 12 14 ILE HB H 2.189 0.002 1 121 12 14 ILE HG12 H 1.621 0 2 122 12 14 ILE HG13 H 0.341 0.001 2 123 12 14 ILE HG2 H 0.779 0.003 1 124 12 14 ILE HD1 H 0.486 0.006 1 125 12 14 ILE C C 177.056 0 1 126 12 14 ILE CA C 65.976 0.116 1 127 12 14 ILE CB C 38.185 0.082 1 128 12 14 ILE CG1 C 29.49 0.053 1 129 12 14 ILE CG2 C 18.985 0.057 1 130 12 14 ILE CD1 C 15.707 0.026 1 131 12 14 ILE N N 121.679 0.024 1 132 13 15 VAL H H 8.764 0.012 1 133 13 15 VAL HA H 3.649 0 1 134 13 15 VAL HB H 2.461 0.007 1 135 13 15 VAL HG1 H 1.395 0.006 2 136 13 15 VAL HG2 H 1.192 0.004 2 137 13 15 VAL C C 177.946 0 1 138 13 15 VAL CA C 68.673 0.096 1 139 13 15 VAL CB C 31.412 0.05 1 140 13 15 VAL CG1 C 24.58 0.11 2 141 13 15 VAL CG2 C 22.612 0.05 2 142 13 15 VAL N N 120.985 0.041 1 143 14 16 ASN H H 8.8 0.002 1 144 14 16 ASN HA H 4.509 0 1 145 14 16 ASN HB3 H 2.793 0 1 146 14 16 ASN HD21 H 7.095 0 1 147 14 16 ASN HD22 H 7.805 0 1 148 14 16 ASN C C 177.02 0 1 149 14 16 ASN CA C 57.018 0.04 1 150 14 16 ASN CB C 39.922 0.026 1 151 14 16 ASN N N 119.346 0.021 1 152 14 16 ASN ND2 N 113.649 0 1 153 15 17 TYR H H 8.118 0.005 1 154 15 17 TYR HA H 4.319 0.003 1 155 15 17 TYR HB2 H 3.006 0.002 2 156 15 17 TYR HB3 H 3.12 0.005 2 157 15 17 TYR HD1 H 6.687 0.004 3 158 15 17 TYR HD2 H 6.687 0.004 3 159 15 17 TYR HE1 H 6.611 0.001 3 160 15 17 TYR HE2 H 6.611 0.001 3 161 15 17 TYR C C 178.453 0 1 162 15 17 TYR CA C 61.182 0.032 1 163 15 17 TYR CB C 38.146 0.034 1 164 15 17 TYR CD1 C 133.046 0.044 3 165 15 17 TYR CD2 C 133.046 0.044 3 166 15 17 TYR CE1 C 117.667 0.036 3 167 15 17 TYR CE2 C 117.667 0.036 3 168 15 17 TYR N N 122.026 0.025 1 169 16 18 PHE H H 8.454 0.004 1 170 16 18 PHE HA H 4.479 0.004 1 171 16 18 PHE HB2 H 3.207 0.004 2 172 16 18 PHE HB3 H 3.588 0.002 2 173 16 18 PHE HD1 H 7.204 0.001 3 174 16 18 PHE HD2 H 7.204 0.001 3 175 16 18 PHE HE1 H 7.332 0.003 3 176 16 18 PHE HE2 H 7.332 0.003 3 177 16 18 PHE HZ H 7.226 0.004 1 178 16 18 PHE C C 177.702 0 1 179 16 18 PHE CA C 58.283 0.054 1 180 16 18 PHE CB C 37.486 0.064 1 181 16 18 PHE CD1 C 130.694 0.015 3 182 16 18 PHE CD2 C 130.694 0.015 3 183 16 18 PHE CE1 C 130.646 0.058 3 184 16 18 PHE CE2 C 130.646 0.058 3 185 16 18 PHE CZ C 129.648 0.068 1 186 16 18 PHE N N 119.052 0.014 1 187 17 19 SER H H 9.123 0.002 1 188 17 19 SER HA H 4.037 0.003 1 189 17 19 SER HB2 H 4.083 0 2 190 17 19 SER HB3 H 4.197 0 2 191 17 19 SER C C 176.662 0 1 192 17 19 SER CA C 62.62 0.061 1 193 17 19 SER CB C 62.824 0.011 1 194 17 19 SER N N 116.752 0.026 1 195 18 20 SER H H 7.927 0.001 1 196 18 20 SER HA H 4.305 0.002 1 197 18 20 SER HB2 H 4.008 0.002 2 198 18 20 SER HB3 H 4.071 0 2 199 18 20 SER C C 175.47 0 1 200 18 20 SER CA C 61.801 0.131 1 201 18 20 SER CB C 63.037 0.05 1 202 18 20 SER N N 117.961 0.033 1 203 19 21 ILE H H 7.29 0.003 1 204 19 21 ILE HA H 3.767 0.001 1 205 19 21 ILE HB H 2.088 0.003 1 206 19 21 ILE HG12 H 1.399 0.001 2 207 19 21 ILE HG13 H 1.155 0.002 2 208 19 21 ILE HG2 H 0.755 0.005 1 209 19 21 ILE HD1 H 0.763 0.006 1 210 19 21 ILE C C 178.051 0 1 211 19 21 ILE CA C 64.305 0.047 1 212 19 21 ILE CB C 37.538 0.067 1 213 19 21 ILE CG1 C 28.33 0 1 214 19 21 ILE CG2 C 17.64 0.093 1 215 19 21 ILE CD1 C 12.502 0.062 1 216 19 21 ILE N N 122.288 0.036 1 217 20 22 VAL H H 7.734 0.002 1 218 20 22 VAL HA H 3.575 0.002 1 219 20 22 VAL HB H 2.221 0.003 1 220 20 22 VAL HG1 H 1.007 0.004 2 221 20 22 VAL HG2 H 0.991 0.004 2 222 20 22 VAL C C 180.259 0 1 223 20 22 VAL CA C 66.961 0.132 1 224 20 22 VAL CB C 31.959 0.061 1 225 20 22 VAL CG1 C 23.363 0.1 2 226 20 22 VAL CG2 C 21.605 0.002 2 227 20 22 VAL N N 118.399 0.035 1 228 21 23 GLU H H 8.749 0.002 1 229 21 23 GLU HA H 4.024 0.003 1 230 21 23 GLU HB2 H 2.112 0.002 2 231 21 23 GLU HB3 H 2.188 0.001 2 232 21 23 GLU HG2 H 2.292 0 2 233 21 23 GLU HG3 H 2.382 0 2 234 21 23 GLU C C 178.597 0 1 235 21 23 GLU CA C 59.519 0.034 1 236 21 23 GLU CB C 29.763 0.083 1 237 21 23 GLU CG C 36.22 0.021 1 238 21 23 GLU N N 122.433 0.02 1 239 22 24 LYS H H 7.883 0.001 1 240 22 24 LYS HA H 4.195 0.003 1 241 22 24 LYS HB2 H 2.057 0.004 2 242 22 24 LYS HB3 H 1.769 0.005 2 243 22 24 LYS HG2 H 1.455 0.004 2 244 22 24 LYS HG3 H 1.702 0 2 245 22 24 LYS HD2 H 1.653 0 2 246 22 24 LYS HD3 H 1.613 0.006 2 247 22 24 LYS HE3 H 2.929 0.003 1 248 22 24 LYS C C 175.357 0 1 249 22 24 LYS CA C 56.781 0.084 1 250 22 24 LYS CB C 32.638 0.041 1 251 22 24 LYS CG C 25.987 0.097 1 252 22 24 LYS CD C 29.148 0.088 1 253 22 24 LYS CE C 42.092 0.01 1 254 22 24 LYS N N 115.6 0.021 1 255 23 25 LYS H H 7.956 0.001 1 256 23 25 LYS HA H 3.973 0.006 1 257 23 25 LYS HB2 H 2.016 0 2 258 23 25 LYS HB3 H 2.094 0.007 2 259 23 25 LYS HG3 H 1.425 0.003 1 260 23 25 LYS HD3 H 1.745 0 1 261 23 25 LYS HE3 H 3.063 0.002 1 262 23 25 LYS C C 176.641 0 1 263 23 25 LYS CA C 57.412 0.039 1 264 23 25 LYS CB C 28.699 0.075 1 265 23 25 LYS CG C 24.875 0.055 1 266 23 25 LYS CD C 29.129 0.098 1 267 23 25 LYS CE C 42.446 0.008 1 268 23 25 LYS N N 115.617 0.031 1 269 24 26 GLU H H 8.144 0.002 1 270 24 26 GLU HA H 4.331 0.002 1 271 24 26 GLU HB2 H 1.88 0.001 2 272 24 26 GLU HB3 H 2.277 0.007 2 273 24 26 GLU HG3 H 2.228 0 1 274 24 26 GLU C C 174.629 0 1 275 24 26 GLU CA C 56.488 0.066 1 276 24 26 GLU CB C 30.092 0.026 1 277 24 26 GLU CG C 37.304 0.011 1 278 24 26 GLU N N 117.412 0.02 1 279 25 27 ILE H H 7.301 0.001 1 280 25 27 ILE HA H 4.468 0.003 1 281 25 27 ILE HB H 1.579 0.009 1 282 25 27 ILE HG12 H 1.484 0.009 2 283 25 27 ILE HG13 H 1.03 0.006 2 284 25 27 ILE HG2 H 0.598 0.004 1 285 25 27 ILE HD1 H 0.232 0.002 1 286 25 27 ILE C C 173.321 0 1 287 25 27 ILE CA C 58.876 0.07 1 288 25 27 ILE CB C 41.503 0.033 1 289 25 27 ILE CG1 C 27.296 0.089 1 290 25 27 ILE CG2 C 15.882 0.052 1 291 25 27 ILE CD1 C 14.299 0.026 1 292 25 27 ILE N N 114.876 0.018 1 293 26 28 SER H H 8.108 0.003 1 294 26 28 SER HA H 4.333 0.004 1 295 26 28 SER HB2 H 4.321 0 2 296 26 28 SER HB3 H 4.068 0.002 2 297 26 28 SER C C 173.762 0 1 298 26 28 SER CA C 58.137 0.089 1 299 26 28 SER CB C 64.632 0.051 1 300 26 28 SER N N 119.524 0.032 1 301 27 29 GLU H H 8.902 0.001 1 302 27 29 GLU HA H 3.993 0.004 1 303 27 29 GLU HB3 H 2.049 0 1 304 27 29 GLU HG3 H 2.391 0.001 1 305 27 29 GLU C C 178.824 0 1 306 27 29 GLU CA C 60.289 0.094 1 307 27 29 GLU CB C 29.043 0.064 1 308 27 29 GLU CG C 36.786 0.041 1 309 27 29 GLU N N 120.929 0.022 1 310 28 30 ASP H H 8.42 0.002 1 311 28 30 ASP HA H 4.425 0.003 1 312 28 30 ASP HB2 H 2.673 0.001 2 313 28 30 ASP HB3 H 2.498 0.001 2 314 28 30 ASP C C 179.074 0 1 315 28 30 ASP CA C 56.977 0.075 1 316 28 30 ASP CB C 40 0.021 1 317 28 30 ASP N N 117.747 0.02 1 318 29 31 GLY H H 8.097 0.003 1 319 29 31 GLY HA2 H 3.632 0.006 2 320 29 31 GLY HA3 H 3.521 0.004 2 321 29 31 GLY C C 175.356 0 1 322 29 31 GLY CA C 47.431 0.06 1 323 29 31 GLY N N 110.572 0.029 1 324 30 32 ALA H H 8.711 0.003 1 325 30 32 ALA HA H 3.738 0.003 1 326 30 32 ALA HB H 1.473 0.002 1 327 30 32 ALA C C 179.451 0 1 328 30 32 ALA CA C 55.336 0.093 1 329 30 32 ALA CB C 18.225 0.067 1 330 30 32 ALA N N 125.079 0.023 1 331 31 33 ASP H H 7.874 0.002 1 332 31 33 ASP HA H 4.484 0.006 1 333 31 33 ASP HB2 H 2.76 0 2 334 31 33 ASP HB3 H 2.947 0.002 2 335 31 33 ASP C C 179.408 0 1 336 31 33 ASP CA C 57.743 0.027 1 337 31 33 ASP CB C 39.953 0.013 1 338 31 33 ASP N N 119.329 0.024 1 339 32 34 SER H H 7.739 0.001 1 340 32 34 SER HA H 4.237 0 1 341 32 34 SER HB2 H 3.918 0 2 342 32 34 SER HB3 H 3.986 0 2 343 32 34 SER C C 176.672 0 1 344 32 34 SER CA C 62.944 0.055 1 345 32 34 SER CB C 62.735 0.034 1 346 32 34 SER N N 116.715 0.038 1 347 33 35 LEU H H 8.506 0.002 1 348 33 35 LEU HA H 3.845 0.002 1 349 33 35 LEU HB2 H 1.043 0.001 2 350 33 35 LEU HB3 H 1.636 0.005 2 351 33 35 LEU HG H 1.487 0.005 1 352 33 35 LEU HD1 H 0.449 0.007 2 353 33 35 LEU HD2 H 0.129 0.004 2 354 33 35 LEU C C 178.579 0 1 355 33 35 LEU CA C 56.894 0.138 1 356 33 35 LEU CB C 41.119 0.08 1 357 33 35 LEU CG C 25.88 0 1 358 33 35 LEU CD1 C 25.112 0.149 2 359 33 35 LEU CD2 C 22.094 0.062 2 360 33 35 LEU N N 120.918 0.019 1 361 34 36 ASN H H 8.559 0.002 1 362 34 36 ASN HA H 4.507 0 1 363 34 36 ASN HB3 H 3.034 0.006 1 364 34 36 ASN HD21 H 6.91 0.001 1 365 34 36 ASN HD22 H 7.6 0 1 366 34 36 ASN C C 177.359 0 1 367 34 36 ASN CA C 57.556 0.044 1 368 34 36 ASN CB C 38.439 0.01 1 369 34 36 ASN N N 121.288 0.029 1 370 34 36 ASN ND2 N 113.194 0.029 1 371 35 37 VAL H H 7.447 0.002 1 372 35 37 VAL HA H 3.87 0.004 1 373 35 37 VAL HB H 2.439 0.001 1 374 35 37 VAL HG1 H 1.09 0.008 2 375 35 37 VAL HG2 H 0.94 0.005 2 376 35 37 VAL C C 179.489 0 1 377 35 37 VAL CA C 66.662 0.117 1 378 35 37 VAL CB C 31.462 0.062 1 379 35 37 VAL CG1 C 22.272 0.036 2 380 35 37 VAL CG2 C 22.601 0.09 2 381 35 37 VAL N N 119.816 0.042 1 382 36 38 ALA H H 8.336 0.002 1 383 36 38 ALA HA H 3.84 0 1 384 36 38 ALA HB H 1.525 0.004 1 385 36 38 ALA C C 179.508 0 1 386 36 38 ALA CA C 56.095 0.061 1 387 36 38 ALA CB C 18.199 0.015 1 388 36 38 ALA N N 120.407 0.047 1 389 37 39 MET H H 9.001 0.001 1 390 37 39 MET HA H 4 0.004 1 391 37 39 MET HB2 H 1.949 0 2 392 37 39 MET HB3 H 2.657 0.005 2 393 37 39 MET HG2 H 2.578 0 2 394 37 39 MET HG3 H 3.161 0 2 395 37 39 MET HE H 2.058 0 1 396 37 39 MET C C 178.73 0 1 397 37 39 MET CA C 61.43 0.042 1 398 37 39 MET CB C 35.041 0.102 1 399 37 39 MET CG C 34.245 0.016 1 400 37 39 MET CE C 18.064 0.015 1 401 37 39 MET N N 115.707 0.023 1 402 38 40 ASP H H 8.076 0.002 1 403 38 40 ASP HA H 4.554 0 1 404 38 40 ASP HB2 H 2.81 0 2 405 38 40 ASP HB3 H 3.079 0 2 406 38 40 ASP C C 178.769 0 1 407 38 40 ASP CA C 58.274 0.037 1 408 38 40 ASP CB C 39.724 0.02 1 409 38 40 ASP N N 123.319 0.043 1 410 39 41 CYS H H 8.466 0.003 1 411 39 41 CYS HA H 4.146 0.003 1 412 39 41 CYS HB2 H 2.984 0.005 2 413 39 41 CYS HB3 H 3.087 0.004 2 414 39 41 CYS C C 177.032 0 1 415 39 41 CYS CA C 64.215 0.081 1 416 39 41 CYS CB C 27.819 0.068 1 417 39 41 CYS N N 119.42 0.093 1 418 40 42 ILE H H 8.825 0.001 1 419 40 42 ILE HA H 3.278 0.002 1 420 40 42 ILE HB H 1.768 0.004 1 421 40 42 ILE HG12 H 0.675 0.008 2 422 40 42 ILE HG13 H 1.926 0.003 2 423 40 42 ILE HG2 H 1.108 0.005 1 424 40 42 ILE HD1 H 1.168 0.004 1 425 40 42 ILE C C 176.534 0 1 426 40 42 ILE CA C 65.931 0.135 1 427 40 42 ILE CB C 39.279 0.084 1 428 40 42 ILE CG1 C 29.021 0.092 1 429 40 42 ILE CG2 C 18.951 0.082 1 430 40 42 ILE CD1 C 14.988 0.055 1 431 40 42 ILE N N 120.13 0.005 1 432 41 43 SER H H 7.622 0.003 1 433 41 43 SER HA H 3.013 0.004 1 434 41 43 SER HB2 H 3.922 0.002 2 435 41 43 SER HB3 H 3.782 0.003 2 436 41 43 SER C C 175.449 0 1 437 41 43 SER CA C 62.285 0.073 1 438 41 43 SER CB C 62.371 0 1 439 41 43 SER N N 114.938 0.034 1 440 42 44 GLU H H 7.741 0.002 1 441 42 44 GLU HA H 3.945 0.004 1 442 42 44 GLU HB2 H 2.076 0 2 443 42 44 GLU HB3 H 1.996 0.001 2 444 42 44 GLU HG3 H 2.306 0 1 445 42 44 GLU C C 179.853 0 1 446 42 44 GLU CA C 58.944 0.061 1 447 42 44 GLU CB C 29.208 0.007 1 448 42 44 GLU CG C 35.772 0 1 449 42 44 GLU N N 120.061 0.018 1 450 43 45 ALA H H 8.179 0.001 1 451 43 45 ALA HA H 3.842 0 1 452 43 45 ALA HB H 1.052 0.005 1 453 43 45 ALA C C 178.26 0 1 454 43 45 ALA CA C 54.742 0.069 1 455 43 45 ALA CB C 18.75 0.08 1 456 43 45 ALA N N 121.388 0.033 1 457 44 46 PHE H H 7.43 0.002 1 458 44 46 PHE HA H 4.5 0.004 1 459 44 46 PHE HB2 H 2.664 0 2 460 44 46 PHE HB3 H 3.496 0.003 2 461 44 46 PHE HD1 H 7.657 0.002 3 462 44 46 PHE HD2 H 7.657 0.002 3 463 44 46 PHE HZ H 7.177 0.002 1 464 44 46 PHE C C 175.619 0 1 465 44 46 PHE CA C 58.7 0.08 1 466 44 46 PHE CB C 40.113 0.041 1 467 44 46 PHE CD1 C 132.995 0.036 3 468 44 46 PHE CD2 C 132.995 0.036 3 469 44 46 PHE CZ C 127.78 0.018 1 470 44 46 PHE N N 110.098 0.038 1 471 45 47 GLY H H 7.72 0.002 1 472 45 47 GLY HA2 H 4.063 0 2 473 45 47 GLY HA3 H 3.946 0 2 474 45 47 GLY C C 173.983 0 1 475 45 47 GLY CA C 47.236 0.065 1 476 45 47 GLY N N 109.042 0.017 1 477 46 48 PHE H H 7.926 0.001 1 478 46 48 PHE HA H 5.216 0.001 1 479 46 48 PHE HB2 H 3.011 0.003 2 480 46 48 PHE HB3 H 3.143 0.004 2 481 46 48 PHE HD1 H 7.088 0.003 3 482 46 48 PHE HD2 H 7.088 0.003 3 483 46 48 PHE HE1 H 7.16 0.002 3 484 46 48 PHE HE2 H 7.16 0.002 3 485 46 48 PHE HZ H 6.766 0.001 1 486 46 48 PHE C C 173.918 0 1 487 46 48 PHE CA C 54.387 0.089 1 488 46 48 PHE CB C 41.589 0.034 1 489 46 48 PHE CD1 C 133.109 0.062 3 490 46 48 PHE CD2 C 133.109 0.062 3 491 46 48 PHE CE1 C 130.951 0.011 3 492 46 48 PHE CE2 C 130.951 0.011 3 493 46 48 PHE CZ C 126.862 0.01 1 494 46 48 PHE N N 116.125 0.021 1 495 47 49 GLU H H 8.411 0.001 1 496 47 49 GLU HA H 4.607 0.002 1 497 47 49 GLU HB2 H 2.356 0.007 2 498 47 49 GLU HB3 H 2 0.003 2 499 47 49 GLU HG3 H 2.378 0 1 500 47 49 GLU C C 178.365 0 1 501 47 49 GLU CA C 55.029 0.062 1 502 47 49 GLU CB C 30.764 0.144 1 503 47 49 GLU CG C 36.382 0.011 1 504 47 49 GLU N N 118.641 0.03 1 505 48 50 ARG H H 9.396 0.004 1 506 48 50 ARG HA H 4.123 0.002 1 507 48 50 ARG HB3 H 2.024 0.004 1 508 48 50 ARG HG2 H 1.893 0.004 2 509 48 50 ARG HG3 H 1.709 0.005 2 510 48 50 ARG HD3 H 3.244 0.005 1 511 48 50 ARG HE H 7.454 0.002 1 512 48 50 ARG C C 179.377 0 1 513 48 50 ARG CA C 60.117 0.078 1 514 48 50 ARG CB C 30.151 0.074 1 515 48 50 ARG CG C 27.498 0.037 1 516 48 50 ARG CD C 44.035 0.032 1 517 48 50 ARG N N 125.313 0.033 1 518 48 50 ARG NE N 82.677 0.042 1 519 49 51 GLU H H 9.029 0.004 1 520 49 51 GLU HA H 4.252 0.002 1 521 49 51 GLU HB2 H 2.15 0 2 522 49 51 GLU HB3 H 2.111 0 2 523 49 51 GLU HG2 H 2.364 0 2 524 49 51 GLU HG3 H 2.401 0.001 2 525 49 51 GLU C C 176.884 0 1 526 49 51 GLU CA C 58.355 0.015 1 527 49 51 GLU CB C 29.043 0.043 1 528 49 51 GLU CG C 36.475 0.039 1 529 49 51 GLU N N 116.154 0.078 1 530 50 52 ALA H H 8.166 0.003 1 531 50 52 ALA HA H 4.523 0.001 1 532 50 52 ALA HB H 1.706 0.003 1 533 50 52 ALA C C 178.54 0 1 534 50 52 ALA CA C 52.577 0.077 1 535 50 52 ALA CB C 19.927 0.047 1 536 50 52 ALA N N 121.502 0.048 1 537 51 53 VAL H H 7.396 0.004 1 538 51 53 VAL HA H 3.322 0.005 1 539 51 53 VAL HB H 2.217 0.006 1 540 51 53 VAL HG1 H 1.241 0.008 2 541 51 53 VAL HG2 H 0.968 0.007 2 542 51 53 VAL C C 176.757 0 1 543 51 53 VAL CA C 67.432 0.145 1 544 51 53 VAL CB C 32.064 0 1 545 51 53 VAL CG1 C 24.335 0.064 2 546 51 53 VAL CG2 C 21.788 0.155 2 547 51 53 VAL N N 118.373 0.017 1 548 52 54 SER H H 8.653 0.005 1 549 52 54 SER HA H 3.931 0.001 1 550 52 54 SER HB3 H 4.114 0.001 1 551 52 54 SER C C 177.696 0 1 552 52 54 SER CA C 62.117 0.055 1 553 52 54 SER CB C 61.987 0.04 1 554 52 54 SER N N 114.512 0.077 1 555 53 55 GLY H H 8.278 0.005 1 556 53 55 GLY HA3 H 3.913 0 1 557 53 55 GLY C C 176.448 0 1 558 53 55 GLY CA C 46.454 0.089 1 559 53 55 GLY N N 111.897 0.019 1 560 54 56 ILE H H 7.87 0.001 1 561 54 56 ILE HA H 3.602 0.003 1 562 54 56 ILE HB H 1.572 0.006 1 563 54 56 ILE HG12 H 1.552 0.005 2 564 54 56 ILE HG13 H 0.886 0.004 2 565 54 56 ILE HG2 H 0.638 0.004 1 566 54 56 ILE HD1 H 0.268 0.004 1 567 54 56 ILE C C 179.27 0 1 568 54 56 ILE CA C 65.015 0.175 1 569 54 56 ILE CB C 38.785 0.059 1 570 54 56 ILE CG1 C 28.581 0.048 1 571 54 56 ILE CG2 C 17.202 0.063 1 572 54 56 ILE CD1 C 13.388 0.033 1 573 54 56 ILE N N 123.054 0.034 1 574 55 57 LEU H H 8.311 0.003 1 575 55 57 LEU HA H 4.115 0.002 1 576 55 57 LEU HB2 H 1.446 0.004 2 577 55 57 LEU HB3 H 1.781 0.003 2 578 55 57 LEU HG H 1.666 0.004 1 579 55 57 LEU HD1 H 0.776 0.003 2 580 55 57 LEU HD2 H 0.824 0.004 2 581 55 57 LEU C C 181.234 0 1 582 55 57 LEU CA C 56.787 0.046 1 583 55 57 LEU CB C 41.237 0.053 1 584 55 57 LEU CG C 26.814 0.037 1 585 55 57 LEU CD1 C 25.177 0.052 2 586 55 57 LEU CD2 C 22.772 0.083 2 587 55 57 LEU N N 118.089 0.042 1 588 56 58 GLY H H 8.304 0.002 1 589 56 58 GLY HA2 H 3.901 0 2 590 56 58 GLY HA3 H 3.985 0 2 591 56 58 GLY CA C 46.675 0.016 1 592 56 58 GLY N N 107.47 0.011 1 593 57 59 LYS HA H 4.554 0.001 1 594 57 59 LYS HB2 H 1.977 0.003 2 595 57 59 LYS HB3 H 1.846 0.003 2 596 57 59 LYS HG2 H 1.543 0 2 597 57 59 LYS HG3 H 1.51 0 2 598 57 59 LYS HD3 H 1.665 0 1 599 57 59 LYS HE3 H 2.98 0.003 1 600 57 59 LYS C C 175.671 0 1 601 57 59 LYS CA C 55.69 0.063 1 602 57 59 LYS CB C 32.893 0.073 1 603 57 59 LYS CG C 24.538 0.053 1 604 57 59 LYS CD C 29.257 0.024 1 605 57 59 LYS CE C 42.142 0.006 1 606 58 60 SER H H 7.651 0.007 1 607 58 60 SER HA H 4.673 0 1 608 58 60 SER HB3 H 3.909 0.005 1 609 58 60 SER CA C 57.959 0 1 610 58 60 SER CB C 67.144 0.063 1 611 58 60 SER N N 116.852 0.022 1 612 59 61 GLU H H 9.08 0 1 613 59 61 GLU HA H 4.194 0.006 1 614 59 61 GLU HB2 H 1.68 0.003 2 615 59 61 GLU HB3 H 1.855 0.002 2 616 59 61 GLU HG3 H 1.965 0.008 1 617 59 61 GLU C C 176.649 0 1 618 59 61 GLU CA C 57.14 0.093 1 619 59 61 GLU CB C 29.123 0.076 1 620 59 61 GLU CG C 35.316 0.044 1 621 60 62 PHE H H 8.106 0.01 1 622 60 62 PHE HA H 4.638 0.003 1 623 60 62 PHE HB2 H 3.245 0.003 2 624 60 62 PHE HB3 H 2.745 0 2 625 60 62 PHE HD1 H 7.033 0.003 3 626 60 62 PHE HD2 H 7.033 0.003 3 627 60 62 PHE HE1 H 7.097 0.001 3 628 60 62 PHE HE2 H 7.097 0.001 3 629 60 62 PHE CA C 56.745 0 1 630 60 62 PHE CB C 38.914 0.019 1 631 60 62 PHE CD1 C 131.195 0.001 3 632 60 62 PHE CD2 C 131.195 0.001 3 633 60 62 PHE CE1 C 131.254 0.028 3 634 60 62 PHE CE2 C 131.254 0.028 3 635 60 62 PHE N N 117.967 0.061 1 636 61 63 LYS HE3 H 3.005 0 1 637 61 63 LYS CE C 42.134 0 1 638 62 64 GLY H H 8.675 0.001 1 639 62 64 GLY HA2 H 3.771 0.002 2 640 62 64 GLY HA3 H 3.974 0.005 2 641 62 64 GLY C C 174.072 0 1 642 62 64 GLY CA C 45.681 0.04 1 643 63 65 GLN H H 8.049 0.001 1 644 63 65 GLN HA H 4.448 0 1 645 63 65 GLN HB3 H 1.997 0.005 1 646 63 65 GLN HG2 H 2.293 0 2 647 63 65 GLN HG3 H 2.179 0.005 2 648 63 65 GLN HE21 H 6.771 0.001 1 649 63 65 GLN HE22 H 7.397 0.001 1 650 63 65 GLN C C 174.848 0 1 651 63 65 GLN CA C 55.354 0.151 1 652 63 65 GLN CB C 31.01 0.061 1 653 63 65 GLN N N 118.607 0.038 1 654 63 65 GLN NE2 N 111.178 0.007 1 655 64 66 HIS H H 8.587 0.003 1 656 64 66 HIS HA H 4.736 0.016 1 657 64 66 HIS HB2 H 3.361 0.005 2 658 64 66 HIS HB3 H 3.105 0.008 2 659 64 66 HIS HD2 H 7.213 0.001 1 660 64 66 HIS HE1 H 8.243 0 1 661 64 66 HIS CA C 55.017 0.02 1 662 64 66 HIS CB C 31.368 0.11 1 663 64 66 HIS CD2 C 119.856 0.074 1 664 64 66 HIS N N 118.572 0.041 1 665 66 68 ALA H H 8.163 0 1 666 66 68 ALA HB H 1.41 0 1 667 66 68 ALA CA C 52.92 0.093 1 668 66 68 ALA CB C 19.28 0.006 1 669 66 68 ALA N N 123.724 0 1 670 67 69 ASP C C 178.47 0 1 671 67 69 ASP CA C 56.49 0 1 672 68 70 ILE H H 7.627 0.001 1 673 68 70 ILE HA H 3.762 0 1 674 68 70 ILE HB H 1.67 0.008 1 675 68 70 ILE HG12 H 1.565 0.005 2 676 68 70 ILE HG13 H 1.024 0.004 2 677 68 70 ILE HD1 H 0.601 0.003 1 678 68 70 ILE CA C 64.303 0.057 1 679 68 70 ILE CB C 38.719 0.045 1 680 68 70 ILE CG1 C 28.056 0.137 1 681 68 70 ILE CG2 C 17.373 0.002 1 682 68 70 ILE CD1 C 14.068 0.042 1 683 68 70 ILE N N 120.114 0.03 1 684 70 72 ASN H H 8.359 0 1 685 70 72 ASN HA H 4.769 0.005 1 686 70 72 ASN HB2 H 2.827 0.002 2 687 70 72 ASN HB3 H 2.951 0.001 2 688 70 72 ASN HD21 H 6.898 0.002 1 689 70 72 ASN HD22 H 7.621 0.001 1 690 70 72 ASN C C 175.283 0 1 691 70 72 ASN CA C 53.809 0.096 1 692 70 72 ASN CB C 39.017 0.01 1 693 70 72 ASN ND2 N 112.336 0.024 1 694 71 73 SER H H 7.845 0.004 1 695 71 73 SER HA H 4.494 0 1 696 71 73 SER HB3 H 3.923 0 1 697 71 73 SER C C 173.499 0 1 698 71 73 SER CA C 58.612 0.003 1 699 71 73 SER CB C 64.236 0.041 1 700 71 73 SER N N 115.005 0.026 1 701 72 74 ALA H H 7.825 0.001 1 702 72 74 ALA HA H 4.493 0 1 703 72 74 ALA HB H 1.377 0 1 704 72 74 ALA CA C 54.114 0.002 1 705 72 74 ALA CB C 20.077 0.042 1 706 72 74 ALA N N 131.227 0.029 1 stop_ save_