data_11029 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the N-terminal SAP Domain of SUMO E3 Ligases from Saccharomyces cerevisiae ; _BMRB_accession_number 11029 _BMRB_flat_file_name bmr11029.str _Entry_type original _Submission_date 2008-01-29 _Accession_date 2008-01-30 _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 Suzuki Rintaro . . 2 Shindo Heisaburo . . 3 Tase Akira . . 4 Yamazaki Toshimasa . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 721 "13C chemical shifts" 505 "15N chemical shifts" 125 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-25 update author 'update entry authors' 2009-03-13 update BMRB 'complete entry citation' 2008-11-11 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structures and DNA Binding Properties of the N-terminal SAP Domains of SUMO E3 Ligases from Saccharomyces cerevisiae and Oryza sativa. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18831036 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Suzuki Rintaro . . 2 Shindo Heisaburo . . 3 Tase Akira . . 4 Kikuchi Yoshiko . . 5 Shimizu Mitsuhiro . . 6 Yamazaki Toshimasa . . stop_ _Journal_abbreviation Proteins _Journal_volume 75 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 336 _Page_last 347 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Siz1 1-111' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Siz1 1-111' $Siz1_1-111 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_Siz1_1-111 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Siz1 1-111' _Molecular_mass 13249.319 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 114 _Mol_residue_sequence ; GSHMINLEDYWEDETPGPDR EPTNELRNEVEETITLMELL KVSELKDICRSVSFPVSGRK AVLQDLIRNFLQNALVVGKS DPYRVQAVKFLIERIRKNEP LPVYKDLWNALRKG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 SER 3 -1 HIS 4 1 MET 5 2 ILE 6 3 ASN 7 4 LEU 8 5 GLU 9 6 ASP 10 7 TYR 11 8 TRP 12 9 GLU 13 10 ASP 14 11 GLU 15 12 THR 16 13 PRO 17 14 GLY 18 15 PRO 19 16 ASP 20 17 ARG 21 18 GLU 22 19 PRO 23 20 THR 24 21 ASN 25 22 GLU 26 23 LEU 27 24 ARG 28 25 ASN 29 26 GLU 30 27 VAL 31 28 GLU 32 29 GLU 33 30 THR 34 31 ILE 35 32 THR 36 33 LEU 37 34 MET 38 35 GLU 39 36 LEU 40 37 LEU 41 38 LYS 42 39 VAL 43 40 SER 44 41 GLU 45 42 LEU 46 43 LYS 47 44 ASP 48 45 ILE 49 46 CYS 50 47 ARG 51 48 SER 52 49 VAL 53 50 SER 54 51 PHE 55 52 PRO 56 53 VAL 57 54 SER 58 55 GLY 59 56 ARG 60 57 LYS 61 58 ALA 62 59 VAL 63 60 LEU 64 61 GLN 65 62 ASP 66 63 LEU 67 64 ILE 68 65 ARG 69 66 ASN 70 67 PHE 71 68 LEU 72 69 GLN 73 70 ASN 74 71 ALA 75 72 LEU 76 73 VAL 77 74 VAL 78 75 GLY 79 76 LYS 80 77 SER 81 78 ASP 82 79 PRO 83 80 TYR 84 81 ARG 85 82 VAL 86 83 GLN 87 84 ALA 88 85 VAL 89 86 LYS 90 87 PHE 91 88 LEU 92 89 ILE 93 90 GLU 94 91 ARG 95 92 ILE 96 93 ARG 97 94 LYS 98 95 ASN 99 96 GLU 100 97 PRO 101 98 LEU 102 99 PRO 103 100 VAL 104 101 TYR 105 102 LYS 106 103 ASP 107 104 LEU 108 105 TRP 109 106 ASN 110 107 ALA 111 108 LEU 112 109 ARG 113 110 LYS 114 111 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-30 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 PDB 2RNN "Solution Structure Of The N-Terminal Sap Domain Of Sumo E3 Ligases From Saccharomyces Cerevisiae" 100.00 114 100.00 100.00 2.34e-76 DBJ GAA22629 "K7_Siz1p [Saccharomyces cerevisiae Kyokai no. 7]" 97.37 904 100.00 100.00 1.52e-68 GB AAB64849 "Ydr409wp [Saccharomyces cerevisiae]" 97.37 904 100.00 100.00 1.33e-68 GB AHY75365 "Siz1p [Saccharomyces cerevisiae YJM993]" 97.37 904 100.00 100.00 1.39e-68 GB AJP38091 "Siz1p [Saccharomyces cerevisiae YJM1078]" 97.37 904 100.00 100.00 1.33e-68 GB AJU58213 "Siz1p [Saccharomyces cerevisiae YJM189]" 97.37 904 100.00 100.00 1.33e-68 GB AJU58906 "Siz1p [Saccharomyces cerevisiae YJM193]" 97.37 904 100.00 100.00 1.39e-68 REF NP_010697 "SUMO ligase SIZ1 [Saccharomyces cerevisiae S288c]" 97.37 904 100.00 100.00 1.33e-68 SP Q04195 "RecName: Full=E3 SUMO-protein ligase SIZ1; AltName: Full=SAP and Miz-finger domain-containing protein 1; AltName: Full=Ubiquiti" 97.37 904 100.00 100.00 1.33e-68 TPG DAA12251 "TPA: SUMO ligase SIZ1 [Saccharomyces cerevisiae S288c]" 97.37 904 100.00 100.00 1.33e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Siz1_1-111 'Saccharomyces cerevisiae' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $Siz1_1-111 'recombinant technology' . Escherichia coli BL21(DE3) pET-28b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_in_8%_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Siz1_1-111 0.55 mM [U-15N] 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' DTT 3 mM 'natural abundance' H2O 92 % 'natural abundance' D2O 8 % . stop_ save_ save_13C_15N_in_8%_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Siz1_1-111 0.6 mM '[U-13C; U-15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' DTT 3 mM 'natural abundance' H2O 92 % 'natural abundance' D2O 8 % . stop_ save_ save_13C_15N_in_100%_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Siz1_1-111 0.69 mM '[U-13C; U-15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 300 mM 'natural abundance' DTT 3 mM 'natural abundance' D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 'released at Feb 10, 2006' 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 2003.027.13.05 loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.3.6 loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_AQUA _Saveframe_category software _Name AQUA _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Rullmann, Doreleijers and Kaptein' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.5.4 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_in_8%_D2O save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_in_8%_D2O save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $13C_15N_in_8%_D2O save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C_15N_in_8%_D2O save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C_15N_in_8%_D2O save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C_15N_in_8%_D2O save_ save_3D_13C-edited_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited 1H-15N NOESY' _Sample_label $13C_15N_in_8%_D2O save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $13C_15N_in_100%_D2O save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C_15N_in_100%_D2O save_ save_4D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 1H-13C NOESY' _Sample_label $13C_15N_in_100%_D2O save_ ####################### # Sample conditions # ####################### save_pH_6.1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.1 . pH pressure 1 . atm temperature 283 . 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 TSP C 13 'methyl carbons' ppm 0.00 external direct . . . 1 TSP H 1 'methyl protons' ppm 0.00 external indirect . . . 1 'ammonium hydroxide' N 15 nitrogen ppm 0.00 external direct . . . 1 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 $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D HNCO' '3D HNCA' '3D CBCA(CO)NH' '3D 13C-edited 1H-15N NOESY' '3D HCCH-TOCSY' '4D 1H-13C NOESY' stop_ loop_ _Sample_label $15N_in_8%_D2O $13C_15N_in_8%_D2O $13C_15N_in_100%_D2O stop_ _Sample_conditions_label $pH_6.1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Siz1 1-111' _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 -3 1 GLY CA C 42.653 0.400 1 2 -3 1 GLY HA2 H 3.856 0.020 2 3 -3 1 GLY HA3 H 3.856 0.020 2 4 -3 1 GLY C C 169.798 0.400 1 5 -2 2 SER N N 115.414 0.400 1 6 -2 2 SER H H 8.737 0.020 1 7 -2 2 SER CA C 57.710 0.400 1 8 -2 2 SER HA H 4.446 0.020 1 9 -2 2 SER CB C 63.365 0.400 1 10 -2 2 SER HB2 H 3.785 0.020 2 11 -2 2 SER HB3 H 3.785 0.020 2 12 -2 2 SER C C 173.826 0.400 1 13 -1 3 HIS N N 120.693 0.400 1 14 -1 3 HIS H H 8.714 0.020 1 15 -1 3 HIS CA C 54.924 0.400 1 16 -1 3 HIS HA H 4.684 0.020 1 17 -1 3 HIS CB C 28.833 0.400 1 18 -1 3 HIS HB2 H 3.202 0.020 2 19 -1 3 HIS HB3 H 3.078 0.020 2 20 -1 3 HIS CD2 C 119.399 0.400 1 21 -1 3 HIS CE1 C 136.077 0.400 1 22 -1 3 HIS HD2 H 7.151 0.020 1 23 -1 3 HIS HE1 H 8.379 0.020 1 24 -1 3 HIS C C 173.838 0.400 1 25 1 4 MET N N 122.032 0.400 1 26 1 4 MET H H 8.498 0.020 1 27 1 4 MET CA C 54.922 0.400 1 28 1 4 MET HA H 4.438 0.020 1 29 1 4 MET CB C 32.301 0.400 1 30 1 4 MET HB2 H 2.000 0.020 2 31 1 4 MET HB3 H 1.929 0.020 2 32 1 4 MET CG C 31.393 0.400 1 33 1 4 MET HG2 H 2.493 0.020 2 34 1 4 MET HG3 H 2.427 0.020 2 35 1 4 MET HE H 2.027 0.020 1 36 1 4 MET CE C 16.371 0.400 1 37 1 4 MET C C 175.444 0.400 1 38 2 5 ILE N N 122.114 0.400 1 39 2 5 ILE H H 8.292 0.020 1 40 2 5 ILE CA C 60.568 0.400 1 41 2 5 ILE HA H 4.102 0.020 1 42 2 5 ILE CB C 38.417 0.400 1 43 2 5 ILE HB H 1.779 0.020 1 44 2 5 ILE HG2 H 0.815 0.020 1 45 2 5 ILE CG2 C 16.891 0.400 1 46 2 5 ILE CG1 C 26.776 0.400 1 47 2 5 ILE HG12 H 1.399 0.020 2 48 2 5 ILE HG13 H 1.102 0.020 2 49 2 5 ILE HD1 H 0.776 0.020 1 50 2 5 ILE CD1 C 12.486 0.400 1 51 2 5 ILE C C 174.970 0.400 1 52 3 6 ASN N N 122.794 0.400 1 53 3 6 ASN H H 8.636 0.020 1 54 3 6 ASN CA C 52.274 0.400 1 55 3 6 ASN HA H 4.712 0.020 1 56 3 6 ASN CB C 38.194 0.400 1 57 3 6 ASN HB2 H 2.858 0.020 2 58 3 6 ASN HB3 H 2.717 0.020 2 59 3 6 ASN ND2 N 113.156 0.400 1 60 3 6 ASN HD21 H 7.661 0.020 2 61 3 6 ASN HD22 H 6.974 0.020 2 62 3 6 ASN C C 174.766 0.400 1 63 4 7 LEU N N 123.220 0.400 1 64 4 7 LEU H H 8.484 0.020 1 65 4 7 LEU CA C 55.359 0.400 1 66 4 7 LEU HA H 4.197 0.020 1 67 4 7 LEU CB C 41.461 0.400 1 68 4 7 LEU HB2 H 1.612 0.020 2 69 4 7 LEU HB3 H 1.543 0.020 2 70 4 7 LEU CG C 26.488 0.400 1 71 4 7 LEU HG H 1.574 0.020 1 72 4 7 LEU HD1 H 0.847 0.020 2 73 4 7 LEU HD2 H 0.777 0.020 2 74 4 7 LEU CD1 C 24.695 0.400 1 75 4 7 LEU CD2 C 22.823 0.400 1 76 4 7 LEU C C 177.248 0.400 1 77 5 8 GLU N N 119.354 0.400 1 78 5 8 GLU H H 8.455 0.020 1 79 5 8 GLU CA C 56.589 0.400 1 80 5 8 GLU HA H 4.091 0.020 1 81 5 8 GLU CB C 29.275 0.400 1 82 5 8 GLU HB2 H 1.963 0.020 2 83 5 8 GLU HB3 H 1.873 0.020 2 84 5 8 GLU CG C 35.664 0.400 1 85 5 8 GLU HG2 H 2.204 0.020 2 86 5 8 GLU HG3 H 2.204 0.020 2 87 5 8 GLU C C 175.981 0.400 1 88 6 9 ASP N N 119.780 0.400 1 89 6 9 ASP H H 8.136 0.020 1 90 6 9 ASP CA C 53.931 0.400 1 91 6 9 ASP HA H 4.492 0.020 1 92 6 9 ASP CB C 40.360 0.400 1 93 6 9 ASP HB2 H 2.527 0.020 2 94 6 9 ASP HB3 H 2.527 0.020 2 95 6 9 ASP C C 175.397 0.400 1 96 7 10 TYR N N 119.939 0.400 1 97 7 10 TYR H H 7.902 0.020 1 98 7 10 TYR CA C 57.667 0.400 1 99 7 10 TYR HA H 4.431 0.020 1 100 7 10 TYR CB C 38.236 0.400 1 101 7 10 TYR HB2 H 2.844 0.020 2 102 7 10 TYR HB3 H 2.844 0.020 2 103 7 10 TYR CD1 C 132.610 0.400 1 104 7 10 TYR HD1 H 6.908 0.020 1 105 7 10 TYR CE1 C 117.582 0.400 1 106 7 10 TYR HE1 H 6.686 0.020 1 107 7 10 TYR HE2 H 6.686 0.020 1 108 7 10 TYR HD2 H 6.908 0.020 1 109 7 10 TYR C C 174.898 0.400 1 110 8 11 TRP N N 122.648 0.400 1 111 8 11 TRP H H 7.917 0.020 1 112 8 11 TRP CA C 56.562 0.400 1 113 8 11 TRP HA H 4.578 0.020 1 114 8 11 TRP CB C 29.293 0.400 1 115 8 11 TRP HB2 H 3.219 0.020 2 116 8 11 TRP HB3 H 3.159 0.020 2 117 8 11 TRP CD1 C 126.513 0.400 1 118 8 11 TRP CE3 C 120.321 0.400 1 119 8 11 TRP NE1 N 129.263 0.400 1 120 8 11 TRP HD1 H 7.178 0.020 1 121 8 11 TRP HE3 H 7.516 0.020 1 122 8 11 TRP CZ3 C 121.444 0.400 1 123 8 11 TRP CZ2 C 114.119 0.400 1 124 8 11 TRP HE1 H 10.147 0.020 1 125 8 11 TRP HZ3 H 7.085 0.020 1 126 8 11 TRP CH2 C 124.023 0.400 1 127 8 11 TRP HZ2 H 7.447 0.020 1 128 8 11 TRP HH2 H 7.182 0.020 1 129 8 11 TRP C C 175.212 0.400 1 130 9 12 GLU N N 122.189 0.400 1 131 9 12 GLU H H 8.030 0.020 1 132 9 12 GLU CA C 55.743 0.400 1 133 9 12 GLU HA H 4.137 0.020 1 134 9 12 GLU CB C 30.001 0.400 1 135 9 12 GLU HB2 H 1.932 0.020 2 136 9 12 GLU HB3 H 1.797 0.020 2 137 9 12 GLU CG C 35.443 0.400 1 138 9 12 GLU HG2 H 2.101 0.020 2 139 9 12 GLU HG3 H 2.101 0.020 2 140 9 12 GLU C C 175.138 0.400 1 141 10 13 ASP N N 121.099 0.400 1 142 10 13 ASP H H 8.253 0.020 1 143 10 13 ASP CA C 53.843 0.400 1 144 10 13 ASP HA H 4.500 0.020 1 145 10 13 ASP CB C 40.715 0.400 1 146 10 13 ASP HB2 H 2.703 0.020 2 147 10 13 ASP HB3 H 2.563 0.020 2 148 10 13 ASP C C 175.700 0.400 1 149 11 14 GLU N N 121.240 0.400 1 150 11 14 GLU H H 8.435 0.020 1 151 11 14 GLU CA C 55.858 0.400 1 152 11 14 GLU HA H 4.289 0.020 1 153 11 14 GLU CB C 29.758 0.400 1 154 11 14 GLU HB2 H 2.072 0.020 2 155 11 14 GLU HB3 H 1.936 0.020 2 156 11 14 GLU CG C 35.612 0.400 1 157 11 14 GLU HG2 H 2.268 0.020 2 158 11 14 GLU HG3 H 2.198 0.020 2 159 11 14 GLU C C 176.002 0.400 1 160 12 15 THR N N 118.367 0.400 1 161 12 15 THR H H 8.407 0.020 1 162 12 15 THR CA C 59.646 0.400 1 163 12 15 THR HA H 4.503 0.020 1 164 12 15 THR CB C 69.084 0.400 1 165 12 15 THR HB H 4.097 0.020 1 166 12 15 THR HG2 H 1.226 0.020 1 167 12 15 THR CG2 C 20.796 0.400 1 168 13 16 PRO CD C 50.473 0.400 1 169 13 16 PRO CA C 62.791 0.400 1 170 13 16 PRO HA H 4.408 0.020 1 171 13 16 PRO CB C 31.771 0.400 1 172 13 16 PRO HB2 H 2.263 0.020 2 173 13 16 PRO HB3 H 1.943 0.020 2 174 13 16 PRO CG C 26.836 0.400 1 175 13 16 PRO HG2 H 2.034 0.020 2 176 13 16 PRO HG3 H 1.942 0.020 2 177 13 16 PRO HD2 H 3.823 0.020 2 178 13 16 PRO HD3 H 3.676 0.020 2 179 13 16 PRO C C 176.689 0.400 1 180 14 17 GLY N N 109.540 0.400 1 181 14 17 GLY H H 8.423 0.020 1 182 14 17 GLY CA C 44.219 0.400 1 183 14 17 GLY HA2 H 4.010 0.020 2 184 14 17 GLY HA3 H 4.159 0.020 2 185 15 18 PRO CD C 49.486 0.400 1 186 15 18 PRO CA C 62.843 0.400 1 187 15 18 PRO HA H 4.412 0.020 1 188 15 18 PRO CB C 31.667 0.400 1 189 15 18 PRO HB2 H 2.275 0.020 2 190 15 18 PRO HB3 H 1.938 0.020 2 191 15 18 PRO CG C 26.686 0.400 1 192 15 18 PRO HG2 H 1.987 0.020 2 193 15 18 PRO HG3 H 1.987 0.020 2 194 15 18 PRO HD2 H 3.619 0.020 2 195 15 18 PRO HD3 H 3.619 0.020 2 196 15 18 PRO C C 176.447 0.400 1 197 16 19 ASP N N 119.197 0.400 1 198 16 19 ASP H H 8.517 0.020 1 199 16 19 ASP CA C 53.940 0.400 1 200 16 19 ASP HA H 4.559 0.020 1 201 16 19 ASP CB C 40.180 0.400 1 202 16 19 ASP HB2 H 2.702 0.020 2 203 16 19 ASP HB3 H 2.607 0.020 2 204 16 19 ASP C C 175.764 0.400 1 205 17 20 ARG N N 120.435 0.400 1 206 17 20 ARG H H 8.201 0.020 1 207 17 20 ARG CA C 55.216 0.400 1 208 17 20 ARG HA H 4.356 0.020 1 209 17 20 ARG CB C 30.184 0.400 1 210 17 20 ARG HB2 H 1.875 0.020 2 211 17 20 ARG HB3 H 1.730 0.020 2 212 17 20 ARG CG C 26.404 0.400 1 213 17 20 ARG HG2 H 1.597 0.020 2 214 17 20 ARG HG3 H 1.597 0.020 2 215 17 20 ARG CD C 42.630 0.400 1 216 17 20 ARG HD2 H 3.135 0.020 2 217 17 20 ARG HD3 H 3.135 0.020 2 218 17 20 ARG NE N 84.200 0.400 1 219 17 20 ARG HE H 7.249 0.020 1 220 17 20 ARG CZ C 158.938 0.400 1 221 17 20 ARG HH11 H 6.957 0.020 2 222 17 20 ARG HH12 H 6.957 0.020 2 223 17 20 ARG HH21 H 6.529 0.020 2 224 17 20 ARG HH22 H 6.529 0.020 2 225 17 20 ARG C C 175.724 0.400 1 226 18 21 GLU N N 122.477 0.400 1 227 18 21 GLU H H 8.371 0.020 1 228 18 21 GLU CA C 53.658 0.400 1 229 18 21 GLU HA H 4.657 0.020 1 230 18 21 GLU CB C 28.984 0.400 1 231 18 21 GLU HB2 H 2.071 0.020 2 232 18 21 GLU HB3 H 1.882 0.020 2 233 18 21 GLU CG C 35.094 0.400 1 234 18 21 GLU HG2 H 2.346 0.020 2 235 18 21 GLU HG3 H 2.279 0.020 2 236 19 22 PRO CD C 50.032 0.400 1 237 19 22 PRO CA C 62.442 0.400 1 238 19 22 PRO HA H 4.516 0.020 1 239 19 22 PRO CB C 31.903 0.400 1 240 19 22 PRO HB2 H 2.228 0.020 2 241 19 22 PRO HB3 H 1.936 0.020 2 242 19 22 PRO CG C 26.807 0.400 1 243 19 22 PRO HG2 H 2.059 0.020 2 244 19 22 PRO HG3 H 2.059 0.020 2 245 19 22 PRO HD2 H 3.858 0.020 2 246 19 22 PRO HD3 H 3.721 0.020 2 247 19 22 PRO C C 176.323 0.400 1 248 20 23 THR N N 112.531 0.400 1 249 20 23 THR H H 7.946 0.020 1 250 20 23 THR CA C 60.521 0.400 1 251 20 23 THR HA H 4.373 0.020 1 252 20 23 THR CB C 70.238 0.400 1 253 20 23 THR HB H 4.565 0.020 1 254 20 23 THR HG2 H 1.308 0.020 1 255 20 23 THR CG2 C 21.315 0.400 1 256 20 23 THR C C 174.678 0.400 1 257 21 24 ASN N N 120.631 0.400 1 258 21 24 ASN H H 8.958 0.020 1 259 21 24 ASN CA C 54.854 0.400 1 260 21 24 ASN HA H 4.467 0.020 1 261 21 24 ASN CB C 37.535 0.400 1 262 21 24 ASN HB2 H 2.804 0.020 2 263 21 24 ASN HB3 H 2.804 0.020 2 264 21 24 ASN ND2 N 113.418 0.400 1 265 21 24 ASN HD21 H 7.808 0.020 2 266 21 24 ASN HD22 H 7.067 0.020 2 267 21 24 ASN C C 176.397 0.400 1 268 22 25 GLU N N 120.237 0.400 1 269 22 25 GLU H H 8.644 0.020 1 270 22 25 GLU CA C 59.195 0.400 1 271 22 25 GLU HA H 4.076 0.020 1 272 22 25 GLU CB C 28.567 0.400 1 273 22 25 GLU HB2 H 2.026 0.020 2 274 22 25 GLU HB3 H 2.026 0.020 2 275 22 25 GLU CG C 35.952 0.400 1 276 22 25 GLU HG2 H 2.335 0.020 2 277 22 25 GLU HG3 H 2.335 0.020 2 278 22 25 GLU C C 177.942 0.400 1 279 23 26 LEU N N 122.376 0.400 1 280 23 26 LEU H H 8.109 0.020 1 281 23 26 LEU CA C 56.940 0.400 1 282 23 26 LEU HA H 4.247 0.020 1 283 23 26 LEU CB C 40.425 0.400 1 284 23 26 LEU HB2 H 1.780 0.020 2 285 23 26 LEU HB3 H 1.568 0.020 2 286 23 26 LEU CG C 26.415 0.400 1 287 23 26 LEU HG H 1.563 0.020 1 288 23 26 LEU HD1 H 0.992 0.020 2 289 23 26 LEU HD2 H 0.866 0.020 2 290 23 26 LEU CD1 C 23.035 0.400 1 291 23 26 LEU CD2 C 25.272 0.400 1 292 23 26 LEU C C 178.298 0.400 1 293 24 27 ARG N N 118.606 0.400 1 294 24 27 ARG H H 8.225 0.020 1 295 24 27 ARG CA C 59.892 0.400 1 296 24 27 ARG HA H 3.875 0.020 1 297 24 27 ARG CB C 28.853 0.400 1 298 24 27 ARG HB2 H 1.905 0.020 2 299 24 27 ARG HB3 H 1.905 0.020 2 300 24 27 ARG CG C 27.577 0.400 1 301 24 27 ARG HG2 H 1.739 0.020 2 302 24 27 ARG HG3 H 1.594 0.020 2 303 24 27 ARG CD C 42.645 0.400 1 304 24 27 ARG HD2 H 3.236 0.020 2 305 24 27 ARG HD3 H 3.163 0.020 2 306 24 27 ARG NE N 83.805 0.400 1 307 24 27 ARG HE H 7.433 0.020 1 308 24 27 ARG CZ C 158.981 0.400 1 309 24 27 ARG HH11 H 7.031 0.020 2 310 24 27 ARG HH12 H 7.031 0.020 2 311 24 27 ARG HH21 H 6.677 0.020 2 312 24 27 ARG HH22 H 6.677 0.020 2 313 24 27 ARG C C 178.374 0.400 1 314 25 28 ASN N N 117.812 0.400 1 315 25 28 ASN H H 8.146 0.020 1 316 25 28 ASN CA C 55.753 0.400 1 317 25 28 ASN HA H 4.452 0.020 1 318 25 28 ASN CB C 37.388 0.400 1 319 25 28 ASN HB2 H 2.908 0.020 2 320 25 28 ASN HB3 H 2.908 0.020 2 321 25 28 ASN ND2 N 112.610 0.400 1 322 25 28 ASN HD21 H 7.777 0.020 2 323 25 28 ASN HD22 H 6.906 0.020 2 324 25 28 ASN C C 177.043 0.400 1 325 26 29 GLU N N 121.177 0.400 1 326 26 29 GLU H H 8.247 0.020 1 327 26 29 GLU CA C 58.897 0.400 1 328 26 29 GLU HA H 4.075 0.020 1 329 26 29 GLU CB C 29.202 0.400 1 330 26 29 GLU HB2 H 2.244 0.020 2 331 26 29 GLU HB3 H 2.122 0.020 2 332 26 29 GLU CG C 35.407 0.400 1 333 26 29 GLU HG2 H 2.353 0.020 2 334 26 29 GLU HG3 H 2.353 0.020 2 335 26 29 GLU C C 180.215 0.400 1 336 27 30 VAL N N 123.509 0.400 1 337 27 30 VAL H H 8.793 0.020 1 338 27 30 VAL CA C 68.051 0.400 1 339 27 30 VAL HA H 3.413 0.020 1 340 27 30 VAL CB C 31.196 0.400 1 341 27 30 VAL HB H 2.355 0.020 1 342 27 30 VAL HG1 H 0.862 0.020 2 343 27 30 VAL HG2 H 1.016 0.020 2 344 27 30 VAL CG1 C 21.151 0.400 1 345 27 30 VAL CG2 C 25.237 0.400 1 346 27 30 VAL C C 176.589 0.400 1 347 28 31 GLU N N 119.159 0.400 1 348 28 31 GLU H H 8.042 0.020 1 349 28 31 GLU CA C 59.379 0.400 1 350 28 31 GLU HA H 3.946 0.020 1 351 28 31 GLU CB C 28.603 0.400 1 352 28 31 GLU HB2 H 2.140 0.020 2 353 28 31 GLU HB3 H 2.140 0.020 2 354 28 31 GLU CG C 35.645 0.400 1 355 28 31 GLU HG2 H 2.444 0.020 2 356 28 31 GLU HG3 H 2.282 0.020 2 357 28 31 GLU C C 179.282 0.400 1 358 29 32 GLU N N 118.871 0.400 1 359 29 32 GLU H H 8.550 0.020 1 360 29 32 GLU CA C 58.770 0.400 1 361 29 32 GLU HA H 4.056 0.020 1 362 29 32 GLU CB C 29.214 0.400 1 363 29 32 GLU HB2 H 2.108 0.020 2 364 29 32 GLU HB3 H 2.028 0.020 2 365 29 32 GLU CG C 35.631 0.400 1 366 29 32 GLU HG2 H 2.416 0.020 2 367 29 32 GLU HG3 H 2.223 0.020 2 368 29 32 GLU C C 178.791 0.400 1 369 30 33 THR N N 117.719 0.400 1 370 30 33 THR H H 8.205 0.020 1 371 30 33 THR CA C 67.465 0.400 1 372 30 33 THR HA H 3.816 0.020 1 373 30 33 THR CB C 66.888 0.400 1 374 30 33 THR HB H 4.199 0.020 1 375 30 33 THR HG2 H 1.169 0.020 1 376 30 33 THR CG2 C 22.256 0.400 1 377 30 33 THR C C 175.681 0.400 1 378 31 34 ILE N N 123.925 0.400 1 379 31 34 ILE H H 8.698 0.020 1 380 31 34 ILE CA C 66.438 0.400 1 381 31 34 ILE HA H 3.442 0.020 1 382 31 34 ILE CB C 37.311 0.400 1 383 31 34 ILE HB H 2.014 0.020 1 384 31 34 ILE HG2 H 0.873 0.020 1 385 31 34 ILE CG2 C 17.232 0.400 1 386 31 34 ILE HD1 H 0.888 0.020 1 387 31 34 ILE CD1 C 14.386 0.400 1 388 31 34 ILE C C 176.731 0.400 1 389 32 35 THR N N 116.478 0.400 1 390 32 35 THR H H 7.956 0.020 1 391 32 35 THR CA C 66.447 0.400 1 392 32 35 THR HA H 3.929 0.020 1 393 32 35 THR CB C 67.964 0.400 1 394 32 35 THR HB H 4.279 0.020 1 395 32 35 THR HG2 H 1.233 0.020 1 396 32 35 THR CG2 C 21.387 0.400 1 397 32 35 THR C C 176.226 0.400 1 398 33 36 LEU N N 119.834 0.400 1 399 33 36 LEU H H 7.663 0.020 1 400 33 36 LEU CA C 57.274 0.400 1 401 33 36 LEU HA H 4.075 0.020 1 402 33 36 LEU CB C 42.188 0.400 1 403 33 36 LEU HB2 H 1.531 0.020 2 404 33 36 LEU HB3 H 1.994 0.020 2 405 33 36 LEU CG C 26.110 0.400 1 406 33 36 LEU HG H 1.863 0.020 1 407 33 36 LEU HD1 H 0.932 0.020 2 408 33 36 LEU HD2 H 0.867 0.020 2 409 33 36 LEU CD1 C 24.734 0.400 1 410 33 36 LEU CD2 C 22.711 0.400 1 411 33 36 LEU C C 179.412 0.400 1 412 34 37 MET N N 119.993 0.400 1 413 34 37 MET H H 8.509 0.020 1 414 34 37 MET CA C 57.865 0.400 1 415 34 37 MET HA H 3.865 0.020 1 416 34 37 MET CB C 28.735 0.400 1 417 34 37 MET HB2 H 2.615 0.020 2 418 34 37 MET HB3 H 2.615 0.020 2 419 34 37 MET CG C 28.789 0.400 1 420 34 37 MET HG2 H 1.943 0.020 2 421 34 37 MET HG3 H 1.943 0.020 2 422 34 37 MET HE H 2.086 0.020 1 423 34 37 MET CE C 16.771 0.400 1 424 34 37 MET C C 178.772 0.400 1 425 35 38 GLU N N 120.011 0.400 1 426 35 38 GLU H H 8.321 0.020 1 427 35 38 GLU CA C 58.442 0.400 1 428 35 38 GLU HA H 3.928 0.020 1 429 35 38 GLU CB C 28.943 0.400 1 430 35 38 GLU HB2 H 2.190 0.020 2 431 35 38 GLU HB3 H 2.097 0.020 2 432 35 38 GLU CG C 37.766 0.400 1 433 35 38 GLU HG2 H 2.715 0.020 2 434 35 38 GLU HG3 H 2.715 0.020 2 435 35 38 GLU C C 176.040 0.400 1 436 36 39 LEU N N 118.349 0.400 1 437 36 39 LEU H H 7.441 0.020 1 438 36 39 LEU CA C 54.614 0.400 1 439 36 39 LEU HA H 4.393 0.020 1 440 36 39 LEU CB C 42.210 0.400 1 441 36 39 LEU HB2 H 1.595 0.020 2 442 36 39 LEU HB3 H 1.986 0.020 2 443 36 39 LEU CG C 25.826 0.400 1 444 36 39 LEU HG H 1.922 0.020 1 445 36 39 LEU HD1 H 0.925 0.020 2 446 36 39 LEU HD2 H 0.864 0.020 2 447 36 39 LEU CD1 C 25.166 0.400 1 448 36 39 LEU CD2 C 21.992 0.400 1 449 36 39 LEU C C 178.113 0.400 1 450 37 40 LEU N N 118.362 0.400 1 451 37 40 LEU H H 7.464 0.020 1 452 37 40 LEU CA C 54.659 0.400 1 453 37 40 LEU HA H 4.400 0.020 1 454 37 40 LEU CB C 40.993 0.400 1 455 37 40 LEU HB2 H 1.941 0.020 2 456 37 40 LEU HB3 H 1.941 0.020 2 457 37 40 LEU CG C 26.113 0.400 1 458 37 40 LEU HG H 2.187 0.020 1 459 37 40 LEU HD1 H 0.903 0.020 2 460 37 40 LEU HD2 H 0.859 0.020 2 461 37 40 LEU CD1 C 26.526 0.400 1 462 37 40 LEU CD2 C 21.538 0.400 1 463 37 40 LEU C C 177.827 0.400 1 464 38 41 LYS N N 120.851 0.400 1 465 38 41 LYS H H 9.254 0.020 1 466 38 41 LYS CA C 54.727 0.400 1 467 38 41 LYS HA H 4.572 0.020 1 468 38 41 LYS CB C 33.768 0.400 1 469 38 41 LYS HB2 H 2.256 0.020 2 470 38 41 LYS HB3 H 1.619 0.020 2 471 38 41 LYS CG C 24.671 0.400 1 472 38 41 LYS HG2 H 1.626 0.020 2 473 38 41 LYS HG3 H 1.626 0.020 2 474 38 41 LYS CD C 28.803 0.400 1 475 38 41 LYS HD2 H 1.757 0.020 2 476 38 41 LYS HD3 H 1.659 0.020 2 477 38 41 LYS CE C 41.333 0.400 1 478 38 41 LYS HE2 H 3.013 0.020 2 479 38 41 LYS HE3 H 3.013 0.020 2 480 38 41 LYS C C 177.911 0.400 1 481 39 42 VAL N N 122.215 0.400 1 482 39 42 VAL H H 9.039 0.020 1 483 39 42 VAL CA C 67.408 0.400 1 484 39 42 VAL HA H 3.699 0.020 1 485 39 42 VAL CB C 31.056 0.400 1 486 39 42 VAL HB H 2.163 0.020 1 487 39 42 VAL HG1 H 1.133 0.020 2 488 39 42 VAL HG2 H 1.028 0.020 2 489 39 42 VAL CG1 C 23.160 0.400 1 490 39 42 VAL CG2 C 20.342 0.400 1 491 39 42 VAL C C 176.560 0.400 1 492 40 43 SER N N 114.377 0.400 1 493 40 43 SER H H 8.686 0.020 1 494 40 43 SER CA C 61.144 0.400 1 495 40 43 SER HA H 3.933 0.020 1 496 40 43 SER CB C 60.933 0.400 1 497 40 43 SER HB2 H 3.954 0.020 2 498 40 43 SER HB3 H 3.954 0.020 2 499 40 43 SER C C 175.910 0.400 1 500 41 44 GLU N N 122.833 0.400 1 501 41 44 GLU H H 6.661 0.020 1 502 41 44 GLU CA C 57.315 0.400 1 503 41 44 GLU HA H 4.363 0.020 1 504 41 44 GLU CB C 30.399 0.400 1 505 41 44 GLU HB2 H 1.989 0.020 2 506 41 44 GLU HB3 H 1.989 0.020 2 507 41 44 GLU CG C 36.320 0.400 1 508 41 44 GLU HG2 H 2.360 0.020 2 509 41 44 GLU HG3 H 2.360 0.020 2 510 41 44 GLU C C 178.185 0.400 1 511 42 45 LEU N N 119.110 0.400 1 512 42 45 LEU H H 8.393 0.020 1 513 42 45 LEU CA C 57.359 0.400 1 514 42 45 LEU HA H 3.918 0.020 1 515 42 45 LEU CB C 42.476 0.400 1 516 42 45 LEU HB2 H 1.348 0.020 2 517 42 45 LEU HB3 H 1.348 0.020 2 518 42 45 LEU CG C 26.279 0.400 1 519 42 45 LEU HG H 1.673 0.020 1 520 42 45 LEU HD1 H 0.978 0.020 2 521 42 45 LEU HD2 H 0.899 0.020 2 522 42 45 LEU CD1 C 26.383 0.400 1 523 42 45 LEU CD2 C 23.797 0.400 1 524 42 45 LEU C C 179.735 0.400 1 525 43 46 LYS N N 118.025 0.400 1 526 43 46 LYS H H 8.596 0.020 1 527 43 46 LYS CA C 60.844 0.400 1 528 43 46 LYS HA H 3.816 0.020 1 529 43 46 LYS CB C 31.918 0.400 1 530 43 46 LYS HB2 H 1.970 0.020 2 531 43 46 LYS HB3 H 1.970 0.020 2 532 43 46 LYS CG C 26.847 0.400 1 533 43 46 LYS HG2 H 1.332 0.020 2 534 43 46 LYS HG3 H 1.332 0.020 2 535 43 46 LYS CD C 29.343 0.400 1 536 43 46 LYS HD2 H 1.692 0.020 2 537 43 46 LYS HD3 H 1.692 0.020 2 538 43 46 LYS CE C 41.325 0.400 1 539 43 46 LYS HE2 H 2.835 0.020 2 540 43 46 LYS HE3 H 2.835 0.020 2 541 43 46 LYS C C 177.672 0.400 1 542 44 47 ASP N N 119.267 0.400 1 543 44 47 ASP H H 7.448 0.020 1 544 44 47 ASP CA C 57.422 0.400 1 545 44 47 ASP HA H 4.555 0.020 1 546 44 47 ASP CB C 39.264 0.400 1 547 44 47 ASP HB2 H 3.001 0.020 2 548 44 47 ASP HB3 H 2.572 0.020 2 549 44 47 ASP C C 179.284 0.400 1 550 45 48 ILE N N 120.817 0.400 1 551 45 48 ILE H H 7.871 0.020 1 552 45 48 ILE CA C 64.604 0.400 1 553 45 48 ILE HA H 3.653 0.020 1 554 45 48 ILE CB C 36.293 0.400 1 555 45 48 ILE HB H 2.150 0.020 1 556 45 48 ILE HG2 H 0.827 0.020 1 557 45 48 ILE CG2 C 16.339 0.400 1 558 45 48 ILE CG1 C 28.469 0.400 1 559 45 48 ILE HG12 H 1.133 0.020 2 560 45 48 ILE HG13 H 1.754 0.020 2 561 45 48 ILE HD1 H 0.815 0.020 1 562 45 48 ILE CD1 C 12.968 0.400 1 563 45 48 ILE C C 177.180 0.400 1 564 46 49 CYS N N 117.775 0.400 1 565 46 49 CYS H H 8.543 0.020 1 566 46 49 CYS CA C 64.971 0.400 1 567 46 49 CYS HA H 3.852 0.020 1 568 46 49 CYS CB C 25.872 0.400 1 569 46 49 CYS HB2 H 2.699 0.020 2 570 46 49 CYS HB3 H 3.144 0.020 2 571 46 49 CYS C C 176.288 0.400 1 572 47 50 ARG N N 118.702 0.400 1 573 47 50 ARG H H 8.626 0.020 1 574 47 50 ARG CA C 58.983 0.400 1 575 47 50 ARG HA H 4.058 0.020 1 576 47 50 ARG CB C 29.512 0.400 1 577 47 50 ARG HB2 H 1.934 0.020 2 578 47 50 ARG HB3 H 1.934 0.020 2 579 47 50 ARG CG C 28.156 0.400 1 580 47 50 ARG HG2 H 1.847 0.020 2 581 47 50 ARG HG3 H 1.606 0.020 2 582 47 50 ARG CD C 42.576 0.400 1 583 47 50 ARG HD2 H 3.282 0.020 2 584 47 50 ARG HD3 H 3.223 0.020 2 585 47 50 ARG NE N 84.608 0.400 1 586 47 50 ARG HE H 7.421 0.020 1 587 47 50 ARG CZ C 158.798 0.400 1 588 47 50 ARG HH11 H 7.011 0.020 2 589 47 50 ARG HH12 H 7.011 0.020 2 590 47 50 ARG HH21 H 6.607 0.020 2 591 47 50 ARG HH22 H 6.607 0.020 2 592 47 50 ARG C C 179.270 0.400 1 593 48 51 SER N N 114.502 0.400 1 594 48 51 SER H H 7.514 0.020 1 595 48 51 SER CA C 61.745 0.400 1 596 48 51 SER HA H 4.308 0.020 1 597 48 51 SER CB C 62.780 0.400 1 598 48 51 SER HB2 H 4.129 0.020 2 599 48 51 SER HB3 H 4.129 0.020 2 600 48 51 SER C C 176.764 0.400 1 601 49 52 VAL N N 113.832 0.400 1 602 49 52 VAL H H 7.511 0.020 1 603 49 52 VAL CA C 60.751 0.400 1 604 49 52 VAL HA H 3.760 0.020 1 605 49 52 VAL CB C 30.719 0.400 1 606 49 52 VAL HB H 1.042 0.020 1 607 49 52 VAL HG1 H -0.288 0.020 2 608 49 52 VAL HG2 H -0.043 0.020 2 609 49 52 VAL CG1 C 20.792 0.400 1 610 49 52 VAL CG2 C 19.426 0.400 1 611 49 52 VAL C C 173.462 0.400 1 612 50 53 SER N N 112.698 0.400 1 613 50 53 SER H H 7.653 0.020 1 614 50 53 SER CA C 59.025 0.400 1 615 50 53 SER HA H 3.911 0.020 1 616 50 53 SER CB C 60.895 0.400 1 617 50 53 SER HB2 H 4.160 0.020 2 618 50 53 SER HB3 H 3.947 0.020 2 619 50 53 SER C C 174.065 0.400 1 620 51 54 PHE N N 120.132 0.400 1 621 51 54 PHE H H 8.332 0.020 1 622 51 54 PHE CA C 51.743 0.400 1 623 51 54 PHE HA H 5.171 0.020 1 624 51 54 PHE CB C 37.762 0.400 1 625 51 54 PHE HB2 H 3.154 0.020 2 626 51 54 PHE HB3 H 2.571 0.020 2 627 51 54 PHE CD1 C 129.501 0.400 1 628 51 54 PHE HD1 H 6.982 0.020 1 629 51 54 PHE CE1 C 130.135 0.400 1 630 51 54 PHE HE1 H 6.765 0.020 1 631 51 54 PHE CZ C 128.686 0.400 1 632 51 54 PHE HZ H 6.538 0.020 1 633 51 54 PHE HE2 H 6.765 0.020 1 634 51 54 PHE HD2 H 6.982 0.020 1 635 52 55 PRO CD C 49.670 0.400 1 636 52 55 PRO CA C 62.176 0.400 1 637 52 55 PRO HA H 4.417 0.020 1 638 52 55 PRO CB C 31.347 0.400 1 639 52 55 PRO HB2 H 2.315 0.020 2 640 52 55 PRO HB3 H 1.947 0.020 2 641 52 55 PRO CG C 27.140 0.400 1 642 52 55 PRO HG2 H 1.947 0.020 2 643 52 55 PRO HG3 H 1.947 0.020 2 644 52 55 PRO HD2 H 3.806 0.020 2 645 52 55 PRO HD3 H 3.461 0.020 2 646 52 55 PRO C C 176.296 0.400 1 647 53 56 VAL N N 109.933 0.400 1 648 53 56 VAL H H 7.986 0.020 1 649 53 56 VAL CA C 59.863 0.400 1 650 53 56 VAL HA H 4.404 0.020 1 651 53 56 VAL CB C 31.483 0.400 1 652 53 56 VAL HB H 2.330 0.020 1 653 53 56 VAL HG1 H 0.833 0.020 2 654 53 56 VAL HG2 H 0.936 0.020 2 655 53 56 VAL CG1 C 18.189 0.400 1 656 53 56 VAL CG2 C 21.977 0.400 1 657 53 56 VAL C C 175.074 0.400 1 658 54 57 SER N N 114.614 0.400 1 659 54 57 SER H H 7.304 0.020 1 660 54 57 SER CA C 57.295 0.400 1 661 54 57 SER HA H 4.363 0.020 1 662 54 57 SER CB C 63.351 0.400 1 663 54 57 SER HB2 H 3.909 0.020 2 664 54 57 SER HB3 H 3.743 0.020 2 665 54 57 SER C C 174.225 0.400 1 666 55 58 GLY N N 110.300 0.400 1 667 55 58 GLY H H 8.545 0.020 1 668 55 58 GLY CA C 43.806 0.400 1 669 55 58 GLY HA2 H 4.009 0.020 2 670 55 58 GLY HA3 H 3.715 0.020 2 671 55 58 GLY C C 172.483 0.400 1 672 56 59 ARG N N 116.392 0.400 1 673 56 59 ARG H H 7.913 0.020 1 674 56 59 ARG CA C 54.769 0.400 1 675 56 59 ARG HA H 4.371 0.020 1 676 56 59 ARG CB C 30.447 0.400 1 677 56 59 ARG HB2 H 2.064 0.020 2 678 56 59 ARG HB3 H 1.840 0.020 2 679 56 59 ARG CG C 27.253 0.400 1 680 56 59 ARG HG2 H 1.745 0.020 2 681 56 59 ARG HG3 H 1.745 0.020 2 682 56 59 ARG CD C 42.750 0.400 1 683 56 59 ARG HD2 H 3.253 0.020 2 684 56 59 ARG HD3 H 3.253 0.020 2 685 56 59 ARG NE N 84.580 0.400 1 686 56 59 ARG HE H 7.294 0.020 1 687 56 59 ARG CZ C 158.979 0.400 1 688 56 59 ARG C C 176.019 0.400 1 689 57 60 LYS N N 122.009 0.400 1 690 57 60 LYS H H 8.811 0.020 1 691 57 60 LYS CA C 61.236 0.400 1 692 57 60 LYS HA H 3.606 0.020 1 693 57 60 LYS CB C 32.419 0.400 1 694 57 60 LYS HB2 H 1.888 0.020 2 695 57 60 LYS HB3 H 1.888 0.020 2 696 57 60 LYS CG C 23.203 0.400 1 697 57 60 LYS HG2 H 1.132 0.020 2 698 57 60 LYS HG3 H 1.132 0.020 2 699 57 60 LYS CD C 29.456 0.400 1 700 57 60 LYS HD2 H 1.735 0.020 2 701 57 60 LYS HD3 H 1.735 0.020 2 702 57 60 LYS CE C 41.550 0.400 1 703 57 60 LYS HE2 H 2.877 0.020 2 704 57 60 LYS HE3 H 2.877 0.020 2 705 57 60 LYS C C 176.824 0.400 1 706 58 61 ALA N N 116.880 0.400 1 707 58 61 ALA H H 8.794 0.020 1 708 58 61 ALA CA C 54.617 0.400 1 709 58 61 ALA HA H 4.129 0.020 1 710 58 61 ALA HB H 1.395 0.020 1 711 58 61 ALA CB C 18.103 0.400 1 712 58 61 ALA C C 179.574 0.400 1 713 59 62 VAL N N 117.408 0.400 1 714 59 62 VAL H H 7.047 0.020 1 715 59 62 VAL CA C 64.864 0.400 1 716 59 62 VAL HA H 3.701 0.020 1 717 59 62 VAL CB C 31.301 0.400 1 718 59 62 VAL HB H 2.245 0.020 1 719 59 62 VAL HG1 H 0.932 0.020 2 720 59 62 VAL HG2 H 1.036 0.020 2 721 59 62 VAL CG1 C 20.093 0.400 1 722 59 62 VAL CG2 C 22.195 0.400 1 723 59 62 VAL C C 178.103 0.400 1 724 60 63 LEU N N 119.573 0.400 1 725 60 63 LEU H H 7.585 0.020 1 726 60 63 LEU CA C 57.571 0.400 1 727 60 63 LEU HA H 3.923 0.020 1 728 60 63 LEU CB C 41.711 0.400 1 729 60 63 LEU HB2 H 2.071 0.020 2 730 60 63 LEU HB3 H 1.242 0.020 2 731 60 63 LEU CG C 26.389 0.400 1 732 60 63 LEU HG H 1.600 0.020 1 733 60 63 LEU HD1 H 0.790 0.020 2 734 60 63 LEU HD2 H 0.790 0.020 2 735 60 63 LEU CD1 C 26.824 0.400 1 736 60 63 LEU C C 178.692 0.400 1 737 61 64 GLN N N 114.206 0.400 1 738 61 64 GLN H H 8.373 0.020 1 739 61 64 GLN CA C 58.039 0.400 1 740 61 64 GLN HA H 4.090 0.020 1 741 61 64 GLN CB C 28.670 0.400 1 742 61 64 GLN HB2 H 2.356 0.020 2 743 61 64 GLN HB3 H 1.625 0.020 2 744 61 64 GLN NE2 N 114.484 0.400 1 745 61 64 GLN HE21 H 8.987 0.020 2 746 61 64 GLN HE22 H 7.155 0.020 2 747 61 64 GLN C C 178.207 0.400 1 748 62 65 ASP N N 118.671 0.400 1 749 62 65 ASP H H 7.973 0.020 1 750 62 65 ASP CA C 56.961 0.400 1 751 62 65 ASP HA H 4.353 0.020 1 752 62 65 ASP CB C 39.856 0.400 1 753 62 65 ASP HB2 H 2.827 0.020 2 754 62 65 ASP HB3 H 2.609 0.020 2 755 62 65 ASP C C 178.113 0.400 1 756 63 66 LEU N N 119.708 0.400 1 757 63 66 LEU H H 7.970 0.020 1 758 63 66 LEU CA C 57.549 0.400 1 759 63 66 LEU HA H 3.838 0.020 1 760 63 66 LEU CB C 41.235 0.400 1 761 63 66 LEU HB2 H 1.961 0.020 2 762 63 66 LEU HB3 H 0.780 0.020 2 763 63 66 LEU CG C 25.745 0.400 1 764 63 66 LEU HG H 1.711 0.020 1 765 63 66 LEU HD1 H 0.744 0.020 2 766 63 66 LEU HD2 H 0.493 0.020 2 767 63 66 LEU CD1 C 25.634 0.400 1 768 63 66 LEU CD2 C 22.166 0.400 1 769 63 66 LEU C C 180.041 0.400 1 770 64 67 ILE N N 118.309 0.400 1 771 64 67 ILE H H 7.555 0.020 1 772 64 67 ILE CA C 63.895 0.400 1 773 64 67 ILE HA H 3.794 0.020 1 774 64 67 ILE CB C 37.181 0.400 1 775 64 67 ILE HB H 1.977 0.020 1 776 64 67 ILE HG2 H 0.962 0.020 1 777 64 67 ILE CG2 C 18.350 0.400 1 778 64 67 ILE CG1 C 28.419 0.400 1 779 64 67 ILE HG12 H 1.771 0.020 2 780 64 67 ILE HG13 H 1.107 0.020 2 781 64 67 ILE HD1 H 0.835 0.020 1 782 64 67 ILE CD1 C 12.891 0.400 1 783 64 67 ILE C C 176.949 0.400 1 784 65 68 ARG N N 122.359 0.400 1 785 65 68 ARG H H 9.489 0.020 1 786 65 68 ARG CA C 60.488 0.400 1 787 65 68 ARG HA H 3.692 0.020 1 788 65 68 ARG CB C 29.897 0.400 1 789 65 68 ARG HB2 H 1.944 0.020 2 790 65 68 ARG HB3 H 1.944 0.020 2 791 65 68 ARG HG2 H 1.464 0.020 2 792 65 68 ARG HG3 H 1.464 0.020 2 793 65 68 ARG CD C 42.205 0.400 1 794 65 68 ARG HD2 H 3.376 0.020 2 795 65 68 ARG HD3 H 3.230 0.020 2 796 65 68 ARG NE N 81.051 0.400 1 797 65 68 ARG HE H 7.037 0.020 1 798 65 68 ARG C C 177.728 0.400 1 799 66 69 ASN N N 116.248 0.400 1 800 66 69 ASN H H 8.546 0.020 1 801 66 69 ASN CA C 55.945 0.400 1 802 66 69 ASN HA H 4.391 0.020 1 803 66 69 ASN CB C 37.828 0.400 1 804 66 69 ASN HB2 H 2.709 0.020 2 805 66 69 ASN HB3 H 2.855 0.020 2 806 66 69 ASN ND2 N 113.536 0.400 1 807 66 69 ASN HD21 H 7.577 0.020 2 808 66 69 ASN HD22 H 6.984 0.020 2 809 66 69 ASN C C 176.520 0.400 1 810 67 70 PHE N N 121.134 0.400 1 811 67 70 PHE H H 7.693 0.020 1 812 67 70 PHE CA C 60.170 0.400 1 813 67 70 PHE HA H 4.535 0.020 1 814 67 70 PHE CB C 39.838 0.400 1 815 67 70 PHE HB2 H 3.566 0.020 2 816 67 70 PHE HB3 H 3.443 0.020 2 817 67 70 PHE CD1 C 130.493 0.400 1 818 67 70 PHE HD1 H 7.173 0.020 1 819 67 70 PHE HD2 H 7.173 0.020 1 820 67 70 PHE C C 177.756 0.400 1 821 68 71 LEU N N 117.959 0.400 1 822 68 71 LEU H H 8.336 0.020 1 823 68 71 LEU CA C 57.468 0.400 1 824 68 71 LEU HA H 3.828 0.020 1 825 68 71 LEU CB C 42.156 0.400 1 826 68 71 LEU HB2 H 2.020 0.020 2 827 68 71 LEU HB3 H 2.020 0.020 2 828 68 71 LEU CG C 26.920 0.400 1 829 68 71 LEU HD1 H 0.937 0.020 2 830 68 71 LEU HD2 H 0.920 0.020 2 831 68 71 LEU CD1 C 23.383 0.400 1 832 68 71 LEU CD2 C 20.981 0.400 1 833 68 71 LEU C C 178.037 0.400 1 834 69 72 GLN N N 117.479 0.400 1 835 69 72 GLN H H 8.802 0.020 1 836 69 72 GLN CA C 58.632 0.400 1 837 69 72 GLN HA H 3.906 0.020 1 838 69 72 GLN CB C 27.010 0.400 1 839 69 72 GLN HB2 H 2.173 0.020 2 840 69 72 GLN HB3 H 2.053 0.020 2 841 69 72 GLN CG C 33.641 0.400 1 842 69 72 GLN HG2 H 2.547 0.020 2 843 69 72 GLN HG3 H 2.321 0.020 2 844 69 72 GLN NE2 N 110.016 0.400 1 845 69 72 GLN HE21 H 7.181 0.020 2 846 69 72 GLN HE22 H 6.820 0.020 2 847 69 72 GLN C C 179.337 0.400 1 848 70 73 ASN N N 117.551 0.400 1 849 70 73 ASN H H 8.124 0.020 1 850 70 73 ASN CA C 54.051 0.400 1 851 70 73 ASN HA H 4.602 0.020 1 852 70 73 ASN CB C 37.810 0.400 1 853 70 73 ASN HB2 H 2.822 0.020 2 854 70 73 ASN HB3 H 2.822 0.020 2 855 70 73 ASN ND2 N 112.052 0.400 1 856 70 73 ASN HD21 H 7.704 0.020 2 857 70 73 ASN HD22 H 6.991 0.020 2 858 70 73 ASN C C 175.490 0.400 1 859 71 74 ALA N N 120.962 0.400 1 860 71 74 ALA H H 7.787 0.020 1 861 71 74 ALA CA C 53.143 0.400 1 862 71 74 ALA HA H 4.193 0.020 1 863 71 74 ALA HB H 1.500 0.020 1 864 71 74 ALA CB C 19.064 0.400 1 865 71 74 ALA C C 176.255 0.400 1 866 72 75 LEU N N 112.822 0.400 1 867 72 75 LEU H H 7.381 0.020 1 868 72 75 LEU CA C 52.987 0.400 1 869 72 75 LEU HA H 4.305 0.020 1 870 72 75 LEU CB C 41.490 0.400 1 871 72 75 LEU HB2 H 1.904 0.020 2 872 72 75 LEU HB3 H 1.904 0.020 2 873 72 75 LEU CG C 26.167 0.400 1 874 72 75 LEU HG H 1.586 0.020 1 875 72 75 LEU HD1 H 0.999 0.020 2 876 72 75 LEU HD2 H 0.734 0.020 2 877 72 75 LEU CD1 C 25.272 0.400 1 878 72 75 LEU CD2 C 22.620 0.400 1 879 72 75 LEU C C 175.867 0.400 1 880 73 76 VAL N N 120.671 0.400 1 881 73 76 VAL H H 6.797 0.020 1 882 73 76 VAL CA C 62.994 0.400 1 883 73 76 VAL HA H 3.707 0.020 1 884 73 76 VAL CB C 32.014 0.400 1 885 73 76 VAL HB H 1.838 0.020 1 886 73 76 VAL HG1 H 0.921 0.020 2 887 73 76 VAL HG2 H 1.041 0.020 2 888 73 76 VAL CG1 C 20.655 0.400 1 889 73 76 VAL CG2 C 22.140 0.400 1 890 73 76 VAL C C 176.144 0.400 1 891 74 77 VAL N N 128.303 0.400 1 892 74 77 VAL H H 8.407 0.020 1 893 74 77 VAL CA C 64.673 0.400 1 894 74 77 VAL HA H 3.651 0.020 1 895 74 77 VAL CB C 30.789 0.400 1 896 74 77 VAL HB H 1.985 0.020 1 897 74 77 VAL HG1 H 0.940 0.020 2 898 74 77 VAL HG2 H 1.069 0.020 2 899 74 77 VAL CG1 C 20.382 0.400 1 900 74 77 VAL CG2 C 21.635 0.400 1 901 74 77 VAL C C 176.911 0.400 1 902 75 78 GLY N N 116.087 0.400 1 903 75 78 GLY H H 8.827 0.020 1 904 75 78 GLY CA C 45.004 0.400 1 905 75 78 GLY HA2 H 4.236 0.020 2 906 75 78 GLY HA3 H 3.738 0.020 2 907 75 78 GLY C C 173.779 0.400 1 908 76 79 LYS N N 121.612 0.400 1 909 76 79 LYS H H 8.140 0.020 1 910 76 79 LYS CA C 54.078 0.400 1 911 76 79 LYS HA H 4.588 0.020 1 912 76 79 LYS CB C 32.708 0.400 1 913 76 79 LYS HB2 H 1.931 0.020 2 914 76 79 LYS HB3 H 1.379 0.020 2 915 76 79 LYS CG C 24.330 0.400 1 916 76 79 LYS HG2 H 1.311 0.020 2 917 76 79 LYS HG3 H 1.278 0.020 2 918 76 79 LYS CD C 28.688 0.400 1 919 76 79 LYS HD2 H 1.643 0.020 2 920 76 79 LYS HD3 H 1.643 0.020 2 921 76 79 LYS CE C 41.493 0.400 1 922 76 79 LYS HE2 H 2.921 0.020 2 923 76 79 LYS HE3 H 2.921 0.020 2 924 76 79 LYS C C 175.177 0.400 1 925 77 80 SER N N 117.166 0.400 1 926 77 80 SER H H 8.241 0.020 1 927 77 80 SER CA C 59.173 0.400 1 928 77 80 SER HA H 4.356 0.020 1 929 77 80 SER CB C 63.288 0.400 1 930 77 80 SER HB2 H 3.739 0.020 2 931 77 80 SER HB3 H 3.739 0.020 2 932 77 80 SER C C 174.793 0.400 1 933 78 81 ASP N N 118.775 0.400 1 934 78 81 ASP H H 8.506 0.020 1 935 78 81 ASP CA C 50.069 0.400 1 936 78 81 ASP HA H 5.423 0.020 1 937 78 81 ASP CB C 41.498 0.400 1 938 78 81 ASP HB2 H 2.898 0.020 2 939 78 81 ASP HB3 H 2.671 0.020 2 940 79 82 PRO CD C 49.750 0.400 1 941 79 82 PRO CA C 63.656 0.400 1 942 79 82 PRO HA H 4.271 0.020 1 943 79 82 PRO CB C 31.303 0.400 1 944 79 82 PRO HB2 H 2.161 0.020 2 945 79 82 PRO HB3 H 1.460 0.020 2 946 79 82 PRO CG C 26.272 0.400 1 947 79 82 PRO HG2 H 1.846 0.020 2 948 79 82 PRO HG3 H 1.327 0.020 2 949 79 82 PRO HD2 H 3.822 0.020 2 950 79 82 PRO HD3 H 3.501 0.020 2 951 79 82 PRO C C 178.645 0.400 1 952 80 83 TYR N N 117.360 0.400 1 953 80 83 TYR H H 7.561 0.020 1 954 80 83 TYR CA C 59.635 0.400 1 955 80 83 TYR HA H 4.163 0.020 1 956 80 83 TYR CB C 35.602 0.400 1 957 80 83 TYR HB2 H 2.762 0.020 2 958 80 83 TYR HB3 H 2.654 0.020 2 959 80 83 TYR CD1 C 132.043 0.400 1 960 80 83 TYR HD1 H 6.943 0.020 1 961 80 83 TYR CE1 C 118.258 0.400 1 962 80 83 TYR HE1 H 6.783 0.020 1 963 80 83 TYR HE2 H 6.783 0.020 1 964 80 83 TYR HD2 H 6.943 0.020 1 965 80 83 TYR C C 176.904 0.400 1 966 81 84 ARG N N 120.833 0.400 1 967 81 84 ARG H H 7.898 0.020 1 968 81 84 ARG CA C 58.332 0.400 1 969 81 84 ARG HA H 4.615 0.020 1 970 81 84 ARG CB C 28.242 0.400 1 971 81 84 ARG C C 176.940 0.400 1 972 82 85 VAL N N 117.345 0.400 1 973 82 85 VAL H H 6.971 0.020 1 974 82 85 VAL CA C 65.663 0.400 1 975 82 85 VAL HA H 3.417 0.020 1 976 82 85 VAL CB C 31.165 0.400 1 977 82 85 VAL HB H 2.151 0.020 1 978 82 85 VAL HG1 H 0.951 0.020 2 979 82 85 VAL HG2 H 0.951 0.020 2 980 82 85 VAL CG1 C 23.115 0.400 1 981 82 85 VAL C C 176.601 0.400 1 982 83 86 GLN N N 117.137 0.400 1 983 83 86 GLN H H 7.536 0.020 1 984 83 86 GLN CA C 58.230 0.400 1 985 83 86 GLN HA H 3.953 0.020 1 986 83 86 GLN CB C 28.240 0.400 1 987 83 86 GLN HB2 H 2.129 0.020 2 988 83 86 GLN HB3 H 2.129 0.020 2 989 83 86 GLN CG C 33.010 0.400 1 990 83 86 GLN HG2 H 2.491 0.020 2 991 83 86 GLN HG3 H 2.383 0.020 2 992 83 86 GLN NE2 N 111.142 0.400 1 993 83 86 GLN HE21 H 7.504 0.020 2 994 83 86 GLN HE22 H 6.821 0.020 2 995 83 86 GLN C C 178.602 0.400 1 996 84 87 ALA N N 121.452 0.400 1 997 84 87 ALA H H 8.843 0.020 1 998 84 87 ALA CA C 54.905 0.400 1 999 84 87 ALA HA H 4.048 0.020 1 1000 84 87 ALA HB H 1.641 0.020 1 1001 84 87 ALA CB C 18.088 0.400 1 1002 84 87 ALA C C 178.498 0.400 1 1003 85 88 VAL N N 117.570 0.400 1 1004 85 88 VAL H H 8.515 0.020 1 1005 85 88 VAL CA C 67.315 0.400 1 1006 85 88 VAL HA H 3.764 0.020 1 1007 85 88 VAL CB C 30.610 0.400 1 1008 85 88 VAL HB H 2.268 0.020 1 1009 85 88 VAL HG1 H 0.952 0.020 2 1010 85 88 VAL HG2 H 1.323 0.020 2 1011 85 88 VAL CG1 C 21.079 0.400 1 1012 85 88 VAL CG2 C 23.331 0.400 1 1013 85 88 VAL C C 177.138 0.400 1 1014 86 89 LYS N N 120.005 0.400 1 1015 86 89 LYS H H 8.612 0.020 1 1016 86 89 LYS CA C 60.851 0.400 1 1017 86 89 LYS HA H 3.827 0.020 1 1018 86 89 LYS CB C 31.974 0.400 1 1019 86 89 LYS HB2 H 2.065 0.020 2 1020 86 89 LYS HB3 H 1.894 0.020 2 1021 86 89 LYS CG C 26.065 0.400 1 1022 86 89 LYS HG2 H 1.658 0.020 2 1023 86 89 LYS HG3 H 1.335 0.020 2 1024 86 89 LYS CD C 29.348 0.400 1 1025 86 89 LYS HD2 H 1.712 0.020 2 1026 86 89 LYS HD3 H 1.585 0.020 2 1027 86 89 LYS CE C 41.068 0.400 1 1028 86 89 LYS HE2 H 2.839 0.020 2 1029 86 89 LYS HE3 H 2.839 0.020 2 1030 86 89 LYS C C 178.096 0.400 1 1031 87 90 PHE N N 119.839 0.400 1 1032 87 90 PHE H H 8.184 0.020 1 1033 87 90 PHE CA C 60.604 0.400 1 1034 87 90 PHE HA H 4.302 0.020 1 1035 87 90 PHE CB C 38.349 0.400 1 1036 87 90 PHE HB2 H 3.230 0.020 2 1037 87 90 PHE HB3 H 3.582 0.020 2 1038 87 90 PHE CD1 C 131.811 0.400 1 1039 87 90 PHE HD1 H 7.172 0.020 1 1040 87 90 PHE CE1 C 130.592 0.400 1 1041 87 90 PHE HE1 H 7.280 0.020 1 1042 87 90 PHE HE2 H 7.280 0.020 1 1043 87 90 PHE HD2 H 7.172 0.020 1 1044 87 90 PHE C C 177.748 0.400 1 1045 88 91 LEU N N 118.977 0.400 1 1046 88 91 LEU H H 8.604 0.020 1 1047 88 91 LEU CA C 58.058 0.400 1 1048 88 91 LEU HA H 3.975 0.020 1 1049 88 91 LEU CB C 41.114 0.400 1 1050 88 91 LEU CG C 25.692 0.400 1 1051 88 91 LEU HG H 2.414 0.020 1 1052 88 91 LEU HD1 H 1.098 0.020 2 1053 88 91 LEU HD2 H 1.098 0.020 2 1054 88 91 LEU CD1 C 23.190 0.400 1 1055 88 91 LEU C C 178.106 0.400 1 1056 89 92 ILE N N 118.378 0.400 1 1057 89 92 ILE H H 8.420 0.020 1 1058 89 92 ILE CA C 65.761 0.400 1 1059 89 92 ILE HA H 3.542 0.020 1 1060 89 92 ILE CB C 37.372 0.400 1 1061 89 92 ILE HB H 2.052 0.020 1 1062 89 92 ILE HG2 H 0.908 0.020 1 1063 89 92 ILE CG2 C 17.149 0.400 1 1064 89 92 ILE HD1 H 0.792 0.020 1 1065 89 92 ILE CD1 C 13.089 0.400 1 1066 89 92 ILE C C 176.952 0.400 1 1067 90 93 GLU N N 120.262 0.400 1 1068 90 93 GLU H H 8.133 0.020 1 1069 90 93 GLU CA C 58.766 0.400 1 1070 90 93 GLU HA H 4.038 0.020 1 1071 90 93 GLU CB C 28.466 0.400 1 1072 90 93 GLU HB2 H 2.100 0.020 2 1073 90 93 GLU HB3 H 2.100 0.020 2 1074 90 93 GLU CG C 35.766 0.400 1 1075 90 93 GLU HG2 H 2.300 0.020 2 1076 90 93 GLU HG3 H 2.300 0.020 2 1077 90 93 GLU C C 178.689 0.400 1 1078 91 94 ARG N N 117.630 0.400 1 1079 91 94 ARG H H 7.952 0.020 1 1080 91 94 ARG CA C 58.343 0.400 1 1081 91 94 ARG HA H 3.941 0.020 1 1082 91 94 ARG CB C 29.048 0.400 1 1083 91 94 ARG HB2 H 1.945 0.020 2 1084 91 94 ARG HB3 H 1.837 0.020 2 1085 91 94 ARG CG C 26.077 0.400 1 1086 91 94 ARG HG2 H 1.747 0.020 2 1087 91 94 ARG HG3 H 1.747 0.020 2 1088 91 94 ARG CD C 41.699 0.400 1 1089 91 94 ARG HD2 H 2.926 0.020 2 1090 91 94 ARG HD3 H 2.926 0.020 2 1091 91 94 ARG NE N 82.952 0.400 1 1092 91 94 ARG HE H 7.325 0.020 1 1093 91 94 ARG HH11 H 6.544 0.020 2 1094 91 94 ARG HH12 H 6.544 0.020 2 1095 91 94 ARG HH21 H 6.544 0.020 2 1096 91 94 ARG HH22 H 6.544 0.020 2 1097 91 94 ARG C C 178.875 0.400 1 1098 92 95 ILE N N 120.056 0.400 1 1099 92 95 ILE H H 8.225 0.020 1 1100 92 95 ILE CA C 63.296 0.400 1 1101 92 95 ILE HA H 3.972 0.020 1 1102 92 95 ILE CB C 36.921 0.400 1 1103 92 95 ILE HB H 2.238 0.020 1 1104 92 95 ILE HG2 H 1.023 0.020 1 1105 92 95 ILE CG2 C 17.507 0.400 1 1106 92 95 ILE CG1 C 29.252 0.400 1 1107 92 95 ILE HG12 H 1.834 0.020 2 1108 92 95 ILE HG13 H 1.506 0.020 2 1109 92 95 ILE HD1 H 1.007 0.020 1 1110 92 95 ILE CD1 C 13.821 0.400 1 1111 92 95 ILE C C 180.242 0.400 1 1112 93 96 ARG N N 121.023 0.400 1 1113 93 96 ARG H H 8.259 0.020 1 1114 93 96 ARG CA C 58.401 0.400 1 1115 93 96 ARG HA H 4.068 0.020 1 1116 93 96 ARG CB C 29.474 0.400 1 1117 93 96 ARG HB2 H 1.943 0.020 2 1118 93 96 ARG HB3 H 1.943 0.020 2 1119 93 96 ARG CG C 27.116 0.400 1 1120 93 96 ARG HG2 H 1.620 0.020 2 1121 93 96 ARG HG3 H 1.857 0.020 2 1122 93 96 ARG CD C 42.582 0.400 1 1123 93 96 ARG HD2 H 3.190 0.020 2 1124 93 96 ARG HD3 H 3.138 0.020 2 1125 93 96 ARG NE N 83.328 0.400 1 1126 93 96 ARG HE H 7.496 0.020 1 1127 93 96 ARG CZ C 159.274 0.400 1 1128 93 96 ARG HH11 H 7.004 0.020 2 1129 93 96 ARG HH12 H 7.004 0.020 2 1130 93 96 ARG HH21 H 6.710 0.020 2 1131 93 96 ARG HH22 H 6.710 0.020 2 1132 93 96 ARG C C 177.500 0.400 1 1133 94 97 LYS N N 116.750 0.400 1 1134 94 97 LYS H H 7.527 0.020 1 1135 94 97 LYS CA C 55.282 0.400 1 1136 94 97 LYS HA H 4.274 0.020 1 1137 94 97 LYS CB C 32.112 0.400 1 1138 94 97 LYS HB2 H 2.031 0.020 2 1139 94 97 LYS HB3 H 1.596 0.020 2 1140 94 97 LYS CG C 24.789 0.400 1 1141 94 97 LYS HG2 H 1.384 0.020 2 1142 94 97 LYS HG3 H 1.384 0.020 2 1143 94 97 LYS CD C 28.463 0.400 1 1144 94 97 LYS HD2 H 1.565 0.020 2 1145 94 97 LYS HD3 H 1.565 0.020 2 1146 94 97 LYS CE C 41.215 0.400 1 1147 94 97 LYS HE2 H 2.881 0.020 2 1148 94 97 LYS HE3 H 2.881 0.020 2 1149 94 97 LYS C C 174.901 0.400 1 1150 95 98 ASN N N 116.979 0.400 1 1151 95 98 ASN H H 8.150 0.020 1 1152 95 98 ASN CA C 53.822 0.400 1 1153 95 98 ASN HA H 4.370 0.020 1 1154 95 98 ASN CB C 36.674 0.400 1 1155 95 98 ASN HB2 H 2.766 0.020 2 1156 95 98 ASN HB3 H 3.117 0.020 2 1157 95 98 ASN ND2 N 112.053 0.400 1 1158 95 98 ASN HD21 H 7.573 0.020 2 1159 95 98 ASN HD22 H 6.836 0.020 2 1160 95 98 ASN C C 173.779 0.400 1 1161 96 99 GLU N N 118.529 0.400 1 1162 96 99 GLU H H 8.236 0.020 1 1163 96 99 GLU CA C 52.891 0.400 1 1164 96 99 GLU HA H 4.673 0.020 1 1165 96 99 GLU CB C 30.358 0.400 1 1166 96 99 GLU CG C 35.686 0.400 1 1167 96 99 GLU HG2 H 2.228 0.020 2 1168 96 99 GLU HG3 H 2.228 0.020 2 1169 97 100 PRO CD C 49.551 0.400 1 1170 97 100 PRO CA C 62.037 0.400 1 1171 97 100 PRO HA H 4.272 0.020 1 1172 97 100 PRO CB C 31.609 0.400 1 1173 97 100 PRO HB2 H 2.244 0.020 2 1174 97 100 PRO HB3 H 1.773 0.020 2 1175 97 100 PRO CG C 27.140 0.400 1 1176 97 100 PRO HG2 H 1.993 0.020 2 1177 97 100 PRO HG3 H 1.993 0.020 2 1178 97 100 PRO HD2 H 3.749 0.020 2 1179 97 100 PRO HD3 H 3.749 0.020 2 1180 97 100 PRO C C 176.184 0.400 1 1181 98 101 LEU N N 122.794 0.400 1 1182 98 101 LEU H H 8.832 0.020 1 1183 98 101 LEU CA C 52.524 0.400 1 1184 98 101 LEU HA H 4.654 0.020 1 1185 98 101 LEU CB C 40.422 0.400 1 1186 98 101 LEU HB2 H 1.774 0.020 2 1187 98 101 LEU HB3 H 1.609 0.020 2 1188 98 101 LEU CG C 28.702 0.400 1 1189 98 101 LEU HG H 1.836 0.020 1 1190 98 101 LEU HD1 H 1.007 0.020 2 1191 98 101 LEU HD2 H 0.943 0.020 2 1192 98 101 LEU CD1 C 24.606 0.400 1 1193 98 101 LEU CD2 C 25.089 0.400 1 1194 99 102 PRO CD C 49.821 0.400 1 1195 99 102 PRO CA C 61.075 0.400 1 1196 99 102 PRO HA H 4.629 0.020 1 1197 99 102 PRO CB C 31.778 0.400 1 1198 99 102 PRO HB2 H 2.340 0.020 2 1199 99 102 PRO HB3 H 1.941 0.020 2 1200 99 102 PRO HD2 H 3.652 0.020 2 1201 99 102 PRO HD3 H 3.652 0.020 2 1202 99 102 PRO C C 174.604 0.400 1 1203 100 103 VAL N N 120.834 0.400 1 1204 100 103 VAL H H 8.661 0.020 1 1205 100 103 VAL CA C 62.977 0.400 1 1206 100 103 VAL HA H 3.860 0.020 1 1207 100 103 VAL CB C 31.731 0.400 1 1208 100 103 VAL HB H 2.173 0.020 1 1209 100 103 VAL HG1 H 1.147 0.020 2 1210 100 103 VAL HG2 H 1.095 0.020 2 1211 100 103 VAL CG1 C 21.581 0.400 1 1212 100 103 VAL C C 177.396 0.400 1 1213 101 104 TYR N N 129.973 0.400 1 1214 101 104 TYR H H 8.487 0.020 1 1215 101 104 TYR CA C 62.855 0.400 1 1216 101 104 TYR HA H 3.802 0.020 1 1217 101 104 TYR CB C 38.429 0.400 1 1218 101 104 TYR HB2 H 2.965 0.020 2 1219 101 104 TYR HB3 H 2.965 0.020 2 1220 101 104 TYR CD1 C 132.392 0.400 1 1221 101 104 TYR HD1 H 6.842 0.020 1 1222 101 104 TYR CE1 C 117.027 0.400 1 1223 101 104 TYR HE1 H 6.622 0.020 1 1224 101 104 TYR HE2 H 6.622 0.020 1 1225 101 104 TYR HD2 H 6.842 0.020 1 1226 101 104 TYR C C 175.877 0.400 1 1227 102 105 LYS N N 117.165 0.400 1 1228 102 105 LYS H H 8.848 0.020 1 1229 102 105 LYS CA C 59.343 0.400 1 1230 102 105 LYS HA H 3.810 0.020 1 1231 102 105 LYS CB C 31.739 0.400 1 1232 102 105 LYS HB2 H 1.762 0.020 2 1233 102 105 LYS HB3 H 1.885 0.020 2 1234 102 105 LYS CG C 24.165 0.400 1 1235 102 105 LYS HG2 H 1.477 0.020 2 1236 102 105 LYS HG3 H 1.477 0.020 2 1237 102 105 LYS CD C 28.586 0.400 1 1238 102 105 LYS HD2 H 1.663 0.020 2 1239 102 105 LYS HD3 H 1.663 0.020 2 1240 102 105 LYS CE C 41.196 0.400 1 1241 102 105 LYS HE2 H 2.931 0.020 2 1242 102 105 LYS HE3 H 2.931 0.020 2 1243 102 105 LYS C C 177.370 0.400 1 1244 103 106 ASP N N 117.011 0.400 1 1245 103 106 ASP H H 6.781 0.020 1 1246 103 106 ASP CA C 56.155 0.400 1 1247 103 106 ASP HA H 4.454 0.020 1 1248 103 106 ASP CB C 39.467 0.400 1 1249 103 106 ASP HB2 H 2.796 0.020 2 1250 103 106 ASP HB3 H 2.665 0.020 2 1251 103 106 ASP C C 178.180 0.400 1 1252 104 107 LEU N N 124.145 0.400 1 1253 104 107 LEU H H 7.687 0.020 1 1254 104 107 LEU CA C 56.938 0.400 1 1255 104 107 LEU HA H 4.000 0.020 1 1256 104 107 LEU CB C 41.707 0.400 1 1257 104 107 LEU HB2 H 1.253 0.020 2 1258 104 107 LEU HB3 H 1.737 0.020 2 1259 104 107 LEU CG C 26.532 0.400 1 1260 104 107 LEU HG H 1.252 0.020 1 1261 104 107 LEU HD1 H 0.366 0.020 2 1262 104 107 LEU HD2 H 0.917 0.020 2 1263 104 107 LEU CD1 C 21.564 0.400 1 1264 104 107 LEU CD2 C 27.133 0.400 1 1265 104 107 LEU C C 176.403 0.400 1 1266 105 108 TRP N N 120.039 0.400 1 1267 105 108 TRP H H 9.072 0.020 1 1268 105 108 TRP CA C 62.392 0.400 1 1269 105 108 TRP HA H 3.547 0.020 1 1270 105 108 TRP CB C 28.316 0.400 1 1271 105 108 TRP HB2 H 2.928 0.020 2 1272 105 108 TRP HB3 H 2.207 0.020 2 1273 105 108 TRP CE3 C 119.784 0.400 1 1274 105 108 TRP HE3 H 7.413 0.020 1 1275 105 108 TRP CZ3 C 121.318 0.400 1 1276 105 108 TRP CZ2 C 114.056 0.400 1 1277 105 108 TRP HZ3 H 7.065 0.020 1 1278 105 108 TRP CH2 C 123.552 0.400 1 1279 105 108 TRP HZ2 H 7.463 0.020 1 1280 105 108 TRP HH2 H 7.036 0.020 1 1281 105 108 TRP C C 176.983 0.400 1 1282 106 109 ASN N N 113.557 0.400 1 1283 106 109 ASN H H 8.058 0.020 1 1284 106 109 ASN CA C 55.662 0.400 1 1285 106 109 ASN HA H 3.994 0.020 1 1286 106 109 ASN CB C 37.973 0.400 1 1287 106 109 ASN HB2 H 2.934 0.020 2 1288 106 109 ASN HB3 H 2.611 0.020 2 1289 106 109 ASN ND2 N 113.345 0.400 1 1290 106 109 ASN HD21 H 7.800 0.020 2 1291 106 109 ASN HD22 H 7.176 0.020 2 1292 106 109 ASN C C 176.928 0.400 1 1293 107 110 ALA N N 121.997 0.400 1 1294 107 110 ALA H H 7.718 0.020 1 1295 107 110 ALA CA C 54.261 0.400 1 1296 107 110 ALA HA H 3.979 0.020 1 1297 107 110 ALA HB H 1.372 0.020 1 1298 107 110 ALA CB C 17.322 0.400 1 1299 107 110 ALA C C 180.452 0.400 1 1300 108 111 LEU N N 119.150 0.400 1 1301 108 111 LEU H H 8.200 0.020 1 1302 108 111 LEU CA C 56.264 0.400 1 1303 108 111 LEU HA H 3.857 0.020 1 1304 108 111 LEU CB C 41.134 0.400 1 1305 108 111 LEU HB2 H 1.249 0.020 2 1306 108 111 LEU HB3 H 1.593 0.020 2 1307 108 111 LEU CG C 25.730 0.400 1 1308 108 111 LEU HG H 1.706 0.020 1 1309 108 111 LEU HD1 H 0.717 0.020 2 1310 108 111 LEU HD2 H 0.698 0.020 2 1311 108 111 LEU CD1 C 25.472 0.400 1 1312 108 111 LEU CD2 C 21.388 0.400 1 1313 108 111 LEU C C 178.144 0.400 1 1314 109 112 ARG N N 117.178 0.400 1 1315 109 112 ARG H H 7.365 0.020 1 1316 109 112 ARG CA C 56.443 0.400 1 1317 109 112 ARG HA H 2.642 0.020 1 1318 109 112 ARG CB C 28.901 0.400 1 1319 109 112 ARG HB2 H 0.892 0.020 2 1320 109 112 ARG HB3 H 0.702 0.020 2 1321 109 112 ARG CG C 25.617 0.400 1 1322 109 112 ARG HG2 H 0.702 0.020 2 1323 109 112 ARG HG3 H 0.702 0.020 2 1324 109 112 ARG CD C 42.081 0.400 1 1325 109 112 ARG HD2 H 2.020 0.020 2 1326 109 112 ARG HD3 H 1.771 0.020 2 1327 109 112 ARG NE N 84.327 0.400 1 1328 109 112 ARG HE H 6.643 0.020 1 1329 109 112 ARG C C 176.348 0.400 1 1330 110 113 LYS N N 118.628 0.400 1 1331 110 113 LYS H H 7.145 0.020 1 1332 110 113 LYS CA C 56.410 0.400 1 1333 110 113 LYS HA H 4.018 0.020 1 1334 110 113 LYS CB C 32.091 0.400 1 1335 110 113 LYS HB2 H 1.805 0.020 2 1336 110 113 LYS HB3 H 1.696 0.020 2 1337 110 113 LYS CG C 24.275 0.400 1 1338 110 113 LYS HG2 H 1.385 0.020 2 1339 110 113 LYS HG3 H 1.308 0.020 2 1340 110 113 LYS CD C 28.458 0.400 1 1341 110 113 LYS HD2 H 1.561 0.020 2 1342 110 113 LYS HD3 H 1.561 0.020 2 1343 110 113 LYS CE C 41.366 0.400 1 1344 110 113 LYS HE2 H 2.888 0.020 2 1345 110 113 LYS HE3 H 2.888 0.020 2 1346 110 113 LYS C C 176.164 0.400 1 1347 111 114 GLY N N 113.443 0.400 1 1348 111 114 GLY H H 7.536 0.020 1 1349 111 114 GLY CA C 45.611 0.400 1 1350 111 114 GLY HA2 H 3.644 0.020 2 1351 111 114 GLY HA3 H 3.644 0.020 2 stop_ save_