data_18341 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Sgt2_NT ; _BMRB_accession_number 18341 _BMRB_flat_file_name bmr18341.str _Entry_type original _Submission_date 2012-03-21 _Accession_date 2012-03-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone and sidechain assignments for Sgt2_NT and Get5_UBL' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Simon Aline C. . 2 Simpson Peter J. . 3 Isaacson Rivka L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 439 "13C chemical shifts" 329 "15N chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-24 update BMRB 'update entry citation' 2012-11-15 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18342 'Get5_UBL domain' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N assignments of Sgt2N-terminal dimerisation domain and its binding partner, Get5 Ubiquitin-like domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23001946 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Simon Aline C. . 2 Simpson Peter J. . 3 Hawthorne William . . 4 Hale Lisa R. . 5 Goldstone Rachael M. . 6 Isaacson Rivka L. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 271 _Page_last 274 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Sgt2_NT homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Sgt2_NT, 1' $Sgt2_nt 'Sgt2_NT, 2' $Sgt2_nt stop_ _System_molecular_weight 20162.2 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details homodimer save_ ######################## # Monomeric polymers # ######################## save_Sgt2_nt _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sgt2_nt _Molecular_mass 10081.1 _Mol_thiol_state 'all free' _Details @ ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MAHHHHHHVDDDDKMSASKE EIAALIVNYFSSIVEKKEIS EDGADSLNVAMDCISEAFGF EREAVSGILGKSEFKGQHLA DILNSASRVPES ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 HIS 4 4 HIS 5 5 HIS 6 6 HIS 7 7 HIS 8 8 HIS 9 9 VAL 10 10 ASP 11 11 ASP 12 12 ASP 13 13 ASP 14 14 LYS 15 15 MET 16 16 SER 17 17 ALA 18 18 SER 19 19 LYS 20 20 GLU 21 21 GLU 22 22 ILE 23 23 ALA 24 24 ALA 25 25 LEU 26 26 ILE 27 27 VAL 28 28 ASN 29 29 TYR 30 30 PHE 31 31 SER 32 32 SER 33 33 ILE 34 34 VAL 35 35 GLU 36 36 LYS 37 37 LYS 38 38 GLU 39 39 ILE 40 40 SER 41 41 GLU 42 42 ASP 43 43 GLY 44 44 ALA 45 45 ASP 46 46 SER 47 47 LEU 48 48 ASN 49 49 VAL 50 50 ALA 51 51 MET 52 52 ASP 53 53 CYS 54 54 ILE 55 55 SER 56 56 GLU 57 57 ALA 58 58 PHE 59 59 GLY 60 60 PHE 61 61 GLU 62 62 ARG 63 63 GLU 64 64 ALA 65 65 VAL 66 66 SER 67 67 GLY 68 68 ILE 69 69 LEU 70 70 GLY 71 71 LYS 72 72 SER 73 73 GLU 74 74 PHE 75 75 LYS 76 76 GLY 77 77 GLN 78 78 HIS 79 79 LEU 80 80 ALA 81 81 ASP 82 82 ILE 83 83 LEU 84 84 ASN 85 85 SER 86 86 ALA 87 87 SER 88 88 ARG 89 89 VAL 90 90 PRO 91 91 GLU 92 92 SER 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 18670 Sgt2 77.17 74 100.00 100.00 1.80e-40 PDB 2LXB "Solution Structure Of The Sgt2 Homodimerization Domain" 77.17 74 100.00 100.00 1.80e-40 PDB 2LXC "Solution Structure Of The Complex Between The Sgt2 Homodimerization Domain And The Get5 Ubl Domain" 77.17 74 100.00 100.00 1.80e-40 PDB 3ZDM "Crystal Structure Of The Sgt2 N Domain And The Get5 Ubl Domain Complex" 78.26 72 100.00 100.00 1.73e-41 PDB 4ASV "Solution Structure Of The N-terminal Dimerisation Domain Of Sgt2" 100.00 92 98.91 98.91 1.26e-56 PDB 4ASW "Structure Of The Complex Between The N-terminal Dimerisation Domain Of Sgt2 And The Ubl Domain Of Get5" 100.00 92 98.91 98.91 1.26e-56 DBJ GAA26330 "K7_Sgt2p [Saccharomyces cerevisiae Kyokai no. 7]" 84.78 346 100.00 100.00 1.13e-44 EMBL CAA99195 "unnamed protein product [Saccharomyces cerevisiae]" 84.78 346 100.00 100.00 1.13e-44 EMBL CAY86295 "Sgt2p [Saccharomyces cerevisiae EC1118]" 84.78 346 100.00 100.00 1.13e-44 GB AAC49487 "hypothetical protein UNF346 [Saccharomyces cerevisiae]" 84.78 346 100.00 100.00 1.13e-44 GB AHY77314 "Sgt2p [Saccharomyces cerevisiae YJM993]" 84.78 346 100.00 100.00 1.13e-44 GB AJP41546 "Sgt2p [Saccharomyces cerevisiae YJM1078]" 84.78 346 100.00 100.00 1.13e-44 GB AJT70966 "Sgt2p [Saccharomyces cerevisiae YJM189]" 84.78 346 100.00 100.00 1.13e-44 GB AJT71456 "Sgt2p [Saccharomyces cerevisiae YJM193]" 84.78 346 100.00 100.00 1.13e-44 REF NP_014649 "Sgt2p [Saccharomyces cerevisiae S288c]" 84.78 346 100.00 100.00 1.13e-44 SP Q12118 "RecName: Full=Small glutamine-rich tetratricopeptide repeat-containing protein 2; AltName: Full=SGT/UBP; AltName: Full=Viral pr" 84.78 346 100.00 100.00 1.13e-44 TPG DAA10789 "TPA: Sgt2p [Saccharomyces cerevisiae S288c]" 84.78 346 100.00 100.00 1.13e-44 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Sgt2_nt 'baker's yeast' 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 $Sgt2_nt 'recombinant technology' . Escherichia coli . pET46 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; Sgt2_NT residues 1-78 with 14 amino acid tag MAHHHHHHVDDDDKmsaskeeiaalivnyfssivekkeisedgadslnvamdciseafgfereavsgilgksefkgqhladilnsasrvpes ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sgt2_nt 700 uM '[U-98% 13C; U-98% 15N]' MES 100 mM 'natural abundance' 'potassium chloride' 150 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; Sgt2_NT residues 1-78 with 14 amino acid tag MAHHHHHHVDDDDKmsaskeeiaalivnyfssivekkeisedgadslnvamdciseafgfereavsgilgksefkgqhladilnsasrvpes ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sgt2_nt 500 uM '[U-100% 13C; U-100% 15N]' MES 100 mM 'natural abundance' 'potassium chloride' 150 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; Sgt2_NT residues 1-78 with 14 amino acid tag MAHHHHHHVDDDDKmsaskeeiaalivnyfssivekkeisedgadslnvamdciseafgfereavsgilgksefkgqhladilnsasrvpes ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sgt2_nt 700 uM '[U-98% 13C; U-98% 15N]' MES 100 mM 'natural abundance' 'potassium chloride' 150 mM 'natural abundance' TCEP 0.5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _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 . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2.2_01 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Oxford _Model Bespoke _Field_strength 950 _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_(H)CCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 save_ save_3D_F1_1H(13C,15N)-reject_13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D F1 1H(13C,15N)-reject 13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '100mM MES, 150mM KCl, 0.5mM TCEP' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.250 . M pH 6.0 . pH pressure 1 . atm temperature 308 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Referenced relative to DSS.' loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assignments_sgt2nt_93 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D H(CCO)NH' '3D (H)CCH-TOCSY' '3D 1H-13C NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Sgt2_NT, 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 15 15 MET H H 8.283 0.03 1 2 15 15 MET HA H 4.469 0.03 1 3 15 15 MET HB2 H 2.010 0.03 2 4 15 15 MET HB3 H 2.041 0.03 2 5 15 15 MET HG2 H 2.476 0.03 2 6 15 15 MET HG3 H 2.569 0.03 2 7 15 15 MET C C 175.761 0.50 1 8 15 15 MET CA C 55.442 0.50 1 9 15 15 MET CB C 33.046 0.50 1 10 15 15 MET CG C 32.049 0.50 1 11 15 15 MET N N 121.035 0.20 1 12 16 16 SER H H 8.098 0.03 1 13 16 16 SER HA H 4.439 0.03 1 14 16 16 SER HB2 H 3.796 0.03 2 15 16 16 SER HB3 H 3.796 0.03 2 16 16 16 SER C C 173.882 0.50 1 17 16 16 SER CA C 58.220 0.50 1 18 16 16 SER CB C 64.259 0.50 1 19 16 16 SER N N 116.775 0.20 1 20 17 17 ALA H H 8.326 0.03 1 21 17 17 ALA HA H 4.454 0.03 1 22 17 17 ALA HB H 1.291 0.03 1 23 17 17 ALA C C 177.450 0.50 1 24 17 17 ALA CA C 51.906 0.50 1 25 17 17 ALA CB C 19.989 0.50 1 26 17 17 ALA N N 125.290 0.20 1 27 18 18 SER H H 8.835 0.03 1 28 18 18 SER HA H 4.607 0.03 1 29 18 18 SER HB2 H 4.019 0.03 2 30 18 18 SER HB3 H 4.430 0.03 2 31 18 18 SER C C 175.589 0.50 1 32 18 18 SER CA C 57.100 0.50 1 33 18 18 SER CB C 65.816 0.50 1 34 18 18 SER N N 118.205 0.20 1 35 19 19 LYS H H 8.931 0.03 1 36 19 19 LYS HA H 4.086 0.03 1 37 19 19 LYS HB2 H 1.910 0.03 2 38 19 19 LYS HB3 H 2.096 0.03 2 39 19 19 LYS HG2 H 1.688 0.03 2 40 19 19 LYS HG3 H 1.804 0.03 2 41 19 19 LYS HD2 H 1.980 0.03 2 42 19 19 LYS HD3 H 2.000 0.03 2 43 19 19 LYS HE2 H 3.172 0.03 2 44 19 19 LYS HE3 H 3.232 0.03 2 45 19 19 LYS C C 178.704 0.50 1 46 19 19 LYS CA C 60.005 0.50 1 47 19 19 LYS CB C 32.139 0.50 1 48 19 19 LYS CG C 25.339 0.50 1 49 19 19 LYS CD C 29.530 0.50 1 50 19 19 LYS CE C 42.023 0.50 1 51 19 19 LYS N N 119.839 0.20 1 52 20 20 GLU H H 8.962 0.03 1 53 20 20 GLU HA H 3.831 0.03 1 54 20 20 GLU HB2 H 2.279 0.03 2 55 20 20 GLU HB3 H 1.986 0.03 2 56 20 20 GLU HG2 H 2.456 0.03 2 57 20 20 GLU HG3 H 2.644 0.03 2 58 20 20 GLU C C 177.706 0.50 1 59 20 20 GLU CA C 61.427 0.50 1 60 20 20 GLU CB C 28.863 0.50 1 61 20 20 GLU CG C 37.488 0.50 1 62 20 20 GLU N N 119.715 0.20 1 63 21 21 GLU H H 7.671 0.03 1 64 21 21 GLU HA H 3.637 0.03 1 65 21 21 GLU HB2 H 2.521 0.03 2 66 21 21 GLU HB3 H 1.846 0.03 2 67 21 21 GLU HG2 H 2.081 0.03 2 68 21 21 GLU HG3 H 2.355 0.03 2 69 21 21 GLU C C 178.377 0.50 1 70 21 21 GLU CA C 59.732 0.50 1 71 21 21 GLU CB C 29.510 0.50 1 72 21 21 GLU CG C 37.761 0.50 1 73 21 21 GLU N N 118.749 0.20 1 74 22 22 ILE H H 8.061 0.03 1 75 22 22 ILE HA H 3.196 0.03 1 76 22 22 ILE HB H 1.712 0.03 1 77 22 22 ILE HG12 H 0.535 0.03 1 78 22 22 ILE HG13 H 1.861 0.03 1 79 22 22 ILE HG2 H 0.162 0.03 1 80 22 22 ILE HD1 H 0.660 0.03 1 81 22 22 ILE C C 177.709 0.50 1 82 22 22 ILE CA C 66.128 0.50 1 83 22 22 ILE CB C 37.668 0.50 1 84 22 22 ILE CG1 C 29.516 0.50 1 85 22 22 ILE CG2 C 17.216 0.50 1 86 22 22 ILE CD1 C 12.776 0.50 1 87 22 22 ILE N N 118.546 0.20 1 88 23 23 ALA H H 8.184 0.03 1 89 23 23 ALA HA H 3.851 0.03 1 90 23 23 ALA HB H 1.031 0.03 1 91 23 23 ALA C C 179.337 0.50 1 92 23 23 ALA CA C 55.805 0.50 1 93 23 23 ALA CB C 17.904 0.50 1 94 23 23 ALA N N 120.509 0.20 1 95 24 24 ALA H H 8.342 0.03 1 96 24 24 ALA HA H 3.874 0.03 1 97 24 24 ALA HB H 1.149 0.03 1 98 24 24 ALA C C 178.581 0.50 1 99 24 24 ALA CA C 55.170 0.50 1 100 24 24 ALA CB C 17.450 0.50 1 101 24 24 ALA N N 120.327 0.20 1 102 25 25 LEU H H 8.078 0.03 1 103 25 25 LEU HA H 3.827 0.03 1 104 25 25 LEU HB2 H 1.376 0.03 2 105 25 25 LEU HB3 H 1.673 0.03 2 106 25 25 LEU HG H 1.227 0.03 1 107 25 25 LEU HD1 H -0.070 0.03 2 108 25 25 LEU HD2 H 0.428 0.03 2 109 25 25 LEU CA C 58.150 0.50 1 110 25 25 LEU CB C 41.800 0.50 1 111 25 25 LEU CG C 26.064 0.50 1 112 25 25 LEU CD1 C 26.064 0.50 1 113 25 25 LEU CD2 C 23.800 0.50 1 114 25 25 LEU N N 121.185 0.20 1 115 26 26 ILE HA H 3.237 0.03 1 116 26 26 ILE HB H 2.159 0.03 1 117 26 26 ILE HG12 H 0.300 0.03 1 118 26 26 ILE HG13 H 1.565 0.03 1 119 26 26 ILE HG2 H 0.757 0.03 1 120 26 26 ILE HD1 H 0.451 0.03 1 121 26 26 ILE C C 177.139 0.50 1 122 26 26 ILE CA C 66.051 0.50 1 123 26 26 ILE CB C 38.280 0.50 1 124 26 26 ILE CG1 C 29.260 0.50 1 125 26 26 ILE CG2 C 18.810 0.50 1 126 26 26 ILE CD1 C 15.455 0.50 1 127 27 27 VAL H H 8.755 0.03 1 128 27 27 VAL HA H 3.615 0.03 1 129 27 27 VAL HB H 2.441 0.03 1 130 27 27 VAL HG1 H 1.368 0.03 2 131 27 27 VAL HG2 H 1.172 0.03 2 132 27 27 VAL C C 177.961 0.50 1 133 27 27 VAL CA C 68.267 0.50 1 134 27 27 VAL CB C 31.315 0.50 1 135 27 27 VAL CG1 C 24.687 0.50 1 136 27 27 VAL CG2 C 22.599 0.50 1 137 27 27 VAL N N 120.747 0.20 1 138 28 28 ASN H H 8.756 0.03 1 139 28 28 ASN HA H 4.524 0.03 1 140 28 28 ASN HB2 H 2.710 0.03 2 141 28 28 ASN HB3 H 2.750 0.03 2 142 28 28 ASN HD21 H 7.017 0.03 2 143 28 28 ASN HD22 H 7.696 0.03 2 144 28 28 ASN C C 177.139 0.50 1 145 28 28 ASN CA C 56.827 0.50 1 146 28 28 ASN CB C 40.028 0.50 1 147 28 28 ASN N N 119.045 0.20 1 148 28 28 ASN ND2 N 113.122 0.20 1 149 29 29 TYR H H 8.065 0.03 1 150 29 29 TYR HA H 4.314 0.03 1 151 29 29 TYR HB2 H 3.086 0.03 2 152 29 29 TYR HB3 H 2.970 0.03 2 153 29 29 TYR HD1 H 6.665 0.03 3 154 29 29 TYR HD2 H 6.665 0.03 3 155 29 29 TYR HE1 H 6.620 0.03 3 156 29 29 TYR HE2 H 6.620 0.03 3 157 29 29 TYR C C 178.409 0.50 1 158 29 29 TYR CA C 61.246 0.50 1 159 29 29 TYR CB C 38.124 0.50 1 160 29 29 TYR CD1 C 133.350 0.50 3 161 29 29 TYR CD2 C 133.350 0.50 3 162 29 29 TYR CE1 C 117.500 0.50 3 163 29 29 TYR CE2 C 117.500 0.50 3 164 29 29 TYR N N 121.740 0.20 1 165 30 30 PHE H H 8.400 0.03 1 166 30 30 PHE HA H 4.439 0.03 1 167 30 30 PHE HB2 H 3.167 0.03 2 168 30 30 PHE HB3 H 3.552 0.03 2 169 30 30 PHE HD1 H 7.189 0.03 3 170 30 30 PHE HD2 H 7.189 0.03 3 171 30 30 PHE HE1 H 7.316 0.03 3 172 30 30 PHE HE2 H 7.316 0.03 3 173 30 30 PHE C C 177.733 0.50 1 174 30 30 PHE CA C 58.280 0.50 1 175 30 30 PHE CB C 37.488 0.50 1 176 30 30 PHE CD1 C 130.620 0.50 3 177 30 30 PHE CD2 C 130.620 0.50 3 178 30 30 PHE CE1 C 130.620 0.50 3 179 30 30 PHE CE2 C 130.620 0.50 3 180 30 30 PHE N N 118.921 0.20 1 181 31 31 SER H H 9.096 0.03 1 182 31 31 SER HA H 4.175 0.03 1 183 31 31 SER HB2 H 4.071 0.03 2 184 31 31 SER HB3 H 4.071 0.03 2 185 31 31 SER C C 176.711 0.50 1 186 31 31 SER CA C 62.638 0.50 1 187 31 31 SER CB C 62.638 0.50 1 188 31 31 SER N N 116.451 0.20 1 189 32 32 SER H H 7.916 0.03 1 190 32 32 SER HA H 4.289 0.03 1 191 32 32 SER HB2 H 3.993 0.03 2 192 32 32 SER HB3 H 4.064 0.03 2 193 32 32 SER C C 175.583 0.50 1 194 32 32 SER CA C 61.495 0.50 1 195 32 32 SER CB C 63.038 0.50 1 196 32 32 SER N N 117.608 0.20 1 197 33 33 ILE H H 7.258 0.03 1 198 33 33 ILE HA H 3.767 0.03 1 199 33 33 ILE HB H 2.081 0.03 1 200 33 33 ILE HG12 H 1.145 0.03 1 201 33 33 ILE HG13 H 1.360 0.03 1 202 33 33 ILE HG2 H 0.728 0.03 1 203 33 33 ILE HD1 H 0.728 0.03 1 204 33 33 ILE C C 178.079 0.50 1 205 33 33 ILE CA C 64.147 0.50 1 206 33 33 ILE CB C 37.489 0.50 1 207 33 33 ILE CG1 C 28.240 0.50 1 208 33 33 ILE CG2 C 17.632 0.50 1 209 33 33 ILE CD1 C 12.373 0.50 1 210 33 33 ILE N N 122.015 0.20 1 211 34 34 VAL H H 7.673 0.03 1 212 34 34 VAL HA H 3.569 0.03 1 213 34 34 VAL HB H 2.212 0.03 1 214 34 34 VAL HG1 H 0.995 0.03 2 215 34 34 VAL HG2 H 0.956 0.03 2 216 34 34 VAL C C 180.341 0.50 1 217 34 34 VAL CA C 66.867 0.50 1 218 34 34 VAL CB C 31.958 0.50 1 219 34 34 VAL CG1 C 23.344 0.50 1 220 34 34 VAL CG2 C 21.531 0.50 1 221 34 34 VAL N N 118.100 0.20 1 222 35 35 GLU H H 8.722 0.03 1 223 35 35 GLU HA H 3.999 0.03 1 224 35 35 GLU HB2 H 2.151 0.03 2 225 35 35 GLU HB3 H 2.088 0.03 2 226 35 35 GLU HG2 H 2.273 0.03 2 227 35 35 GLU HG3 H 2.370 0.03 2 228 35 35 GLU C C 178.583 0.50 1 229 35 35 GLU CA C 59.341 0.50 1 230 35 35 GLU CB C 29.238 0.50 1 231 35 35 GLU CG C 36.310 0.50 1 232 35 35 GLU N N 121.969 0.20 1 233 36 36 LYS H H 7.805 0.03 1 234 36 36 LYS HA H 4.184 0.03 1 235 36 36 LYS HB2 H 1.728 0.03 2 236 36 36 LYS HB3 H 2.037 0.03 2 237 36 36 LYS HG2 H 1.423 0.03 2 238 36 36 LYS HG3 H 1.642 0.03 2 239 36 36 LYS HD2 H 1.620 0.03 2 240 36 36 LYS HD3 H 1.590 0.03 2 241 36 36 LYS HE2 H 2.913 0.03 2 242 36 36 LYS HE3 H 2.911 0.03 2 243 36 36 LYS C C 175.435 0.50 1 244 36 36 LYS CA C 56.621 0.50 1 245 36 36 LYS CB C 32.495 0.50 1 246 36 36 LYS CG C 25.883 0.50 1 247 36 36 LYS CD C 29.045 0.50 1 248 36 36 LYS CE C 41.841 0.50 1 249 36 36 LYS N N 115.254 0.20 1 250 37 37 LYS H H 7.921 0.03 1 251 37 37 LYS HA H 3.930 0.03 1 252 37 37 LYS HB2 H 1.987 0.03 2 253 37 37 LYS HB3 H 2.081 0.03 2 254 37 37 LYS HG2 H 1.399 0.03 2 255 37 37 LYS HG3 H 1.380 0.03 2 256 37 37 LYS HD2 H 1.712 0.03 2 257 37 37 LYS HD3 H 1.752 0.03 2 258 37 37 LYS HE2 H 3.036 0.03 2 259 37 37 LYS HE3 H 3.028 0.03 2 260 37 37 LYS C C 176.651 0.50 1 261 37 37 LYS CA C 57.256 0.50 1 262 37 37 LYS CB C 28.954 0.50 1 263 37 37 LYS CG C 24.868 0.50 1 264 37 37 LYS CD C 28.863 0.50 1 265 37 37 LYS CE C 42.295 0.50 1 266 37 37 LYS N N 115.312 0.20 1 267 38 38 GLU H H 8.097 0.03 1 268 38 38 GLU HA H 4.305 0.03 1 269 38 38 GLU HB2 H 1.846 0.03 2 270 38 38 GLU HB3 H 2.245 0.03 2 271 38 38 GLU HG2 H 2.200 0.03 2 272 38 38 GLU HG3 H 2.186 0.03 2 273 38 38 GLU C C 174.859 0.50 1 274 38 38 GLU CA C 56.555 0.50 1 275 38 38 GLU CB C 30.044 0.50 1 276 38 38 GLU CG C 37.216 0.50 1 277 38 38 GLU N N 117.027 0.20 1 278 39 39 ILE H H 7.255 0.03 1 279 39 39 ILE HA H 4.446 0.03 1 280 39 39 ILE HB H 1.550 0.03 1 281 39 39 ILE HG12 H 0.984 0.03 1 282 39 39 ILE HG13 H 1.431 0.03 1 283 39 39 ILE HG2 H 0.585 0.03 1 284 39 39 ILE HD1 H 0.219 0.03 1 285 39 39 ILE C C 173.542 0.50 1 286 39 39 ILE CA C 58.797 0.50 1 287 39 39 ILE CB C 41.574 0.50 1 288 39 39 ILE CG1 C 27.243 0.50 1 289 39 39 ILE CG2 C 16.000 0.50 1 290 39 39 ILE CD1 C 14.277 0.50 1 291 39 39 ILE N N 114.486 0.20 1 292 40 40 SER H H 8.018 0.03 1 293 40 40 SER HA H 4.325 0.03 1 294 40 40 SER HB2 H 4.282 0.03 2 295 40 40 SER HB3 H 4.039 0.03 2 296 40 40 SER C C 173.931 0.50 1 297 40 40 SER CA C 58.139 0.50 1 298 40 40 SER CB C 64.650 0.50 1 299 40 40 SER N N 118.980 0.20 1 300 41 41 GLU H H 8.858 0.03 1 301 41 41 GLU HA H 3.976 0.03 1 302 41 41 GLU HB2 H 2.057 0.03 2 303 41 41 GLU HB3 H 2.049 0.03 2 304 41 41 GLU HG2 H 2.363 0.03 2 305 41 41 GLU HG3 H 2.363 0.03 2 306 41 41 GLU C C 178.783 0.50 1 307 41 41 GLU CA C 60.459 0.50 1 308 41 41 GLU CB C 28.694 0.50 1 309 41 41 GLU CG C 36.673 0.50 1 310 41 41 GLU N N 120.797 0.20 1 311 42 42 ASP H H 8.374 0.03 1 312 42 42 ASP HA H 4.409 0.03 1 313 42 42 ASP HB2 H 2.480 0.03 2 314 42 42 ASP HB3 H 2.645 0.03 2 315 42 42 ASP C C 179.090 0.50 1 316 42 42 ASP CA C 56.893 0.50 1 317 42 42 ASP CB C 40.119 0.50 1 318 42 42 ASP N N 117.437 0.20 1 319 43 43 GLY H H 8.024 0.03 1 320 43 43 GLY HA2 H 3.503 0.03 2 321 43 43 GLY HA3 H 3.637 0.03 2 322 43 43 GLY C C 175.398 0.50 1 323 43 43 GLY CA C 47.318 0.50 1 324 43 43 GLY N N 110.125 0.20 1 325 44 44 ALA H H 8.647 0.03 1 326 44 44 ALA HA H 3.710 0.03 1 327 44 44 ALA HB H 1.447 0.03 1 328 44 44 ALA C C 179.464 0.50 1 329 44 44 ALA CA C 55.533 0.50 1 330 44 44 ALA CB C 17.994 0.50 1 331 44 44 ALA N N 124.794 0.20 1 332 45 45 ASP H H 7.835 0.03 1 333 45 45 ASP HA H 4.446 0.03 1 334 45 45 ASP HB2 H 2.744 0.03 2 335 45 45 ASP HB3 H 2.911 0.03 2 336 45 45 ASP C C 179.394 0.50 1 337 45 45 ASP CA C 57.800 0.50 1 338 45 45 ASP CB C 40.209 0.50 1 339 45 45 ASP N N 119.010 0.20 1 340 46 46 SER H H 7.680 0.03 1 341 46 46 SER HA H 4.203 0.03 1 342 46 46 SER HB2 H 3.882 0.03 2 343 46 46 SER HB3 H 3.960 0.03 2 344 46 46 SER C C 176.782 0.50 1 345 46 46 SER CA C 62.968 0.50 1 346 46 46 SER CB C 62.968 0.50 1 347 46 46 SER N N 116.117 0.20 1 348 47 47 LEU H H 8.448 0.03 1 349 47 47 LEU HA H 3.818 0.03 1 350 47 47 LEU HB2 H 1.051 0.03 2 351 47 47 LEU HB3 H 1.620 0.03 2 352 47 47 LEU HG H 1.443 0.03 1 353 47 47 LEU HD1 H 0.420 0.03 2 354 47 47 LEU HD2 H 0.135 0.03 2 355 47 47 LEU C C 178.702 0.50 1 356 47 47 LEU CA C 56.918 0.50 1 357 47 47 LEU CB C 41.116 0.50 1 358 47 47 LEU CG C 25.792 0.50 1 359 47 47 LEU CD1 C 24.976 0.50 1 360 47 47 LEU CD2 C 22.256 0.50 1 361 47 47 LEU N N 120.682 0.20 1 362 48 48 ASN H H 8.504 0.03 1 363 48 48 ASN HA H 4.478 0.03 1 364 48 48 ASN HB2 H 2.977 0.03 2 365 48 48 ASN HB3 H 3.039 0.03 2 366 48 48 ASN HD21 H 6.855 0.03 2 367 48 48 ASN HD22 H 7.524 0.03 2 368 48 48 ASN C C 177.438 0.50 1 369 48 48 ASN CA C 57.845 0.50 1 370 48 48 ASN CB C 38.487 0.50 1 371 48 48 ASN N N 121.048 0.20 1 372 48 48 ASN ND2 N 112.810 0.20 1 373 49 49 VAL H H 7.436 0.03 1 374 49 49 VAL HA H 3.843 0.03 1 375 49 49 VAL HB H 2.410 0.03 1 376 49 49 VAL HG1 H 1.062 0.03 2 377 49 49 VAL HG2 H 0.910 0.03 2 378 49 49 VAL C C 179.526 0.50 1 379 49 49 VAL CA C 66.505 0.50 1 380 49 49 VAL CB C 31.414 0.50 1 381 49 49 VAL CG1 C 22.437 0.50 1 382 49 49 VAL CG2 C 22.417 0.50 1 383 49 49 VAL N N 119.543 0.20 1 384 50 50 ALA H H 8.299 0.03 1 385 50 50 ALA HA H 3.827 0.03 1 386 50 50 ALA HB H 1.486 0.03 1 387 50 50 ALA C C 179.533 0.50 1 388 50 50 ALA CA C 55.896 0.50 1 389 50 50 ALA CB C 17.994 0.50 1 390 50 50 ALA N N 120.119 0.20 1 391 51 51 MET H H 8.926 0.03 1 392 51 51 MET HA H 3.970 0.03 1 393 51 51 MET HB2 H 1.924 0.03 2 394 51 51 MET HB3 H 2.644 0.03 2 395 51 51 MET HG2 H 2.558 0.03 2 396 51 51 MET HG3 H 3.135 0.03 2 397 51 51 MET HE H 2.050 0.03 1 398 51 51 MET C C 178.770 0.50 1 399 51 51 MET CA C 61.458 0.50 1 400 51 51 MET CB C 35.035 0.50 1 401 51 51 MET CG C 34.400 0.50 1 402 51 51 MET CE C 17.960 0.50 1 403 51 51 MET N N 115.417 0.20 1 404 52 52 ASP H H 8.029 0.03 1 405 52 52 ASP HA H 4.531 0.03 1 406 52 52 ASP HB2 H 2.759 0.03 2 407 52 52 ASP HB3 H 3.044 0.03 2 408 52 52 ASP C C 178.846 0.50 1 409 52 52 ASP CA C 58.253 0.50 1 410 52 52 ASP CB C 39.849 0.50 1 411 52 52 ASP N N 122.950 0.20 1 412 53 53 CYS H H 8.418 0.03 1 413 53 53 CYS HA H 4.108 0.03 1 414 53 53 CYS HB2 H 2.941 0.03 2 415 53 53 CYS HB3 H 3.050 0.03 2 416 53 53 CYS C C 177.098 0.50 1 417 53 53 CYS CA C 64.238 0.50 1 418 53 53 CYS CB C 27.606 0.50 1 419 53 53 CYS N N 119.050 0.20 1 420 54 54 ILE H H 8.765 0.03 1 421 54 54 ILE HA H 3.263 0.03 1 422 54 54 ILE HB H 1.744 0.03 1 423 54 54 ILE HG12 H 0.600 0.03 1 424 54 54 ILE HG13 H 1.880 0.03 1 425 54 54 ILE HG2 H 1.068 0.03 1 426 54 54 ILE HD1 H 1.127 0.03 1 427 54 54 ILE C C 176.626 0.50 1 428 54 54 ILE CA C 65.952 0.50 1 429 54 54 ILE CB C 38.993 0.50 1 430 54 54 ILE CG1 C 28.966 0.50 1 431 54 54 ILE CG2 C 18.876 0.50 1 432 54 54 ILE CD1 C 14.881 0.50 1 433 54 54 ILE N N 119.918 0.20 1 434 55 55 SER H H 7.573 0.03 1 435 55 55 SER HA H 3.888 0.03 1 436 55 55 SER HB2 H 2.958 0.03 2 437 55 55 SER HB3 H 3.744 0.03 2 438 55 55 SER C C 175.519 0.50 1 439 55 55 SER CA C 62.275 0.50 1 440 55 55 SER CB C 62.275 0.50 1 441 55 55 SER N N 114.650 0.20 1 442 56 56 GLU H H 7.709 0.03 1 443 56 56 GLU HA H 3.909 0.03 1 444 56 56 GLU HB2 H 1.971 0.03 2 445 56 56 GLU HB3 H 2.065 0.03 2 446 56 56 GLU HG2 H 2.269 0.03 2 447 56 56 GLU HG3 H 2.269 0.03 2 448 56 56 GLU C C 179.791 0.50 1 449 56 56 GLU CA C 59.097 0.50 1 450 56 56 GLU CB C 29.238 0.50 1 451 56 56 GLU CG C 35.948 0.50 1 452 56 56 GLU N N 119.792 0.20 1 453 57 57 ALA H H 8.110 0.03 1 454 57 57 ALA HA H 3.808 0.03 1 455 57 57 ALA HB H 1.027 0.03 1 456 57 57 ALA C C 178.258 0.50 1 457 57 57 ALA CA C 54.557 0.50 1 458 57 57 ALA CB C 18.604 0.50 1 459 57 57 ALA N N 120.881 0.20 1 460 58 58 PHE H H 7.380 0.03 1 461 58 58 PHE HA H 4.472 0.03 1 462 58 58 PHE HB2 H 2.669 0.03 2 463 58 58 PHE HB3 H 3.480 0.03 2 464 58 58 PHE HD1 H 7.640 0.03 3 465 58 58 PHE HD2 H 7.640 0.03 3 466 58 58 PHE HE1 H 7.160 0.03 3 467 58 58 PHE HE2 H 7.160 0.03 3 468 58 58 PHE C C 175.658 0.50 1 469 58 58 PHE CA C 58.707 0.50 1 470 58 58 PHE CB C 40.119 0.50 1 471 58 58 PHE CD1 C 132.800 0.50 3 472 58 58 PHE CD2 C 132.800 0.50 3 473 58 58 PHE CE1 C 130.600 0.50 3 474 58 58 PHE CE2 C 130.600 0.50 3 475 58 58 PHE N N 109.815 0.20 1 476 59 59 GLY H H 7.688 0.03 1 477 59 59 GLY HA2 H 3.874 0.03 2 478 59 59 GLY HA3 H 4.039 0.03 2 479 59 59 GLY C C 174.015 0.50 1 480 59 59 GLY CA C 47.035 0.50 1 481 59 59 GLY N N 108.620 0.20 1 482 60 60 PHE H H 7.880 0.03 1 483 60 60 PHE HA H 5.200 0.03 1 484 60 60 PHE HB2 H 2.981 0.03 2 485 60 60 PHE HB3 H 3.130 0.03 2 486 60 60 PHE HD1 H 7.079 0.03 3 487 60 60 PHE HD2 H 7.079 0.03 3 488 60 60 PHE HE1 H 7.120 0.03 3 489 60 60 PHE HE2 H 7.120 0.03 3 490 60 60 PHE HZ H 6.720 0.03 1 491 60 60 PHE C C 173.915 0.50 1 492 60 60 PHE CA C 54.285 0.50 1 493 60 60 PHE CB C 41.574 0.50 1 494 60 60 PHE CD1 C 133.340 0.50 3 495 60 60 PHE CD2 C 133.340 0.50 3 496 60 60 PHE CE1 C 131.200 0.50 3 497 60 60 PHE CE2 C 131.200 0.50 3 498 60 60 PHE CZ C 126.800 0.50 1 499 60 60 PHE N N 115.720 0.20 1 500 61 61 GLU H H 8.329 0.03 1 501 61 61 GLU HA H 4.591 0.03 1 502 61 61 GLU HB2 H 1.959 0.03 2 503 61 61 GLU HB3 H 2.359 0.03 2 504 61 61 GLU HG2 H 2.350 0.03 2 505 61 61 GLU HG3 H 2.380 0.03 2 506 61 61 GLU C C 178.459 0.50 1 507 61 61 GLU CA C 55.011 0.50 1 508 61 61 GLU CB C 30.679 0.50 1 509 61 61 GLU CG C 36.399 0.50 1 510 61 61 GLU N N 118.247 0.20 1 511 62 62 ARG H H 9.337 0.03 1 512 62 62 ARG HA H 4.090 0.03 1 513 62 62 ARG HB2 H 2.010 0.03 2 514 62 62 ARG HB3 H 2.006 0.03 2 515 62 62 ARG HG2 H 1.689 0.03 2 516 62 62 ARG HG3 H 1.869 0.03 2 517 62 62 ARG HD2 H 3.210 0.03 2 518 62 62 ARG HD3 H 3.230 0.03 2 519 62 62 ARG HE H 7.406 0.03 1 520 62 62 ARG C C 179.388 0.50 1 521 62 62 ARG CA C 59.976 0.50 1 522 62 62 ARG CB C 30.145 0.50 1 523 62 62 ARG CG C 27.320 0.50 1 524 62 62 ARG CD C 44.108 0.50 1 525 62 62 ARG N N 124.846 0.20 1 526 62 62 ARG NE N 83.050 0.20 1 527 63 63 GLU H H 9.007 0.03 1 528 63 63 GLU HA H 4.238 0.03 1 529 63 63 GLU HB2 H 2.087 0.03 2 530 63 63 GLU HB3 H 2.130 0.03 2 531 63 63 GLU HG2 H 2.330 0.03 2 532 63 63 GLU HG3 H 2.400 0.03 2 533 63 63 GLU C C 176.968 0.50 1 534 63 63 GLU CA C 58.552 0.50 1 535 63 63 GLU CB C 28.694 0.50 1 536 63 63 GLU CG C 36.581 0.50 1 537 63 63 GLU N N 115.682 0.20 1 538 64 64 ALA H H 8.142 0.03 1 539 64 64 ALA HA H 4.532 0.03 1 540 64 64 ALA HB H 1.679 0.03 1 541 64 64 ALA C C 178.567 0.50 1 542 64 64 ALA CA C 52.450 0.50 1 543 64 64 ALA CB C 19.898 0.50 1 544 64 64 ALA N N 121.211 0.20 1 545 65 65 VAL H H 7.350 0.03 1 546 65 65 VAL HA H 3.258 0.03 1 547 65 65 VAL HB H 2.191 0.03 1 548 65 65 VAL HG1 H 1.238 0.03 2 549 65 65 VAL HG2 H 0.950 0.03 2 550 65 65 VAL C C 176.885 0.50 1 551 65 65 VAL CA C 67.502 0.50 1 552 65 65 VAL CB C 31.867 0.50 1 553 65 65 VAL CG1 C 24.341 0.50 1 554 65 65 VAL CG2 C 21.984 0.50 1 555 65 65 VAL N N 118.243 0.20 1 556 66 66 SER H H 8.605 0.03 1 557 66 66 SER HA H 3.941 0.03 1 558 66 66 SER HB2 H 3.919 0.03 2 559 66 66 SER HB3 H 3.919 0.03 2 560 66 66 SER C C 177.905 0.50 1 561 66 66 SER CA C 62.062 0.50 1 562 66 66 SER CB C 62.062 0.50 1 563 66 66 SER N N 114.039 0.20 1 564 67 67 GLY H H 8.205 0.03 1 565 67 67 GLY HA2 H 3.896 0.03 2 566 67 67 GLY HA3 H 3.896 0.03 2 567 67 67 GLY C C 176.533 0.50 1 568 67 67 GLY CA C 46.489 0.50 1 569 67 67 GLY N N 111.840 0.20 1 570 68 68 ILE H H 7.823 0.03 1 571 68 68 ILE HA H 3.557 0.03 1 572 68 68 ILE HB H 1.532 0.03 1 573 68 68 ILE HG12 H 1.530 0.03 1 574 68 68 ILE HG13 H 0.835 0.03 1 575 68 68 ILE HG2 H 0.593 0.03 1 576 68 68 ILE HD1 H 0.209 0.03 1 577 68 68 ILE C C 179.532 0.50 1 578 68 68 ILE CA C 64.998 0.50 1 579 68 68 ILE CB C 38.668 0.50 1 580 68 68 ILE CG1 C 28.512 0.50 1 581 68 68 ILE CG2 C 17.178 0.50 1 582 68 68 ILE CD1 C 13.370 0.50 1 583 68 68 ILE N N 122.817 0.20 1 584 69 69 LEU H H 8.314 0.03 1 585 69 69 LEU HA H 4.067 0.03 1 586 69 69 LEU HB2 H 1.398 0.03 2 587 69 69 LEU HB3 H 1.774 0.03 2 588 69 69 LEU HG H 1.638 0.03 1 589 69 69 LEU HD1 H 0.747 0.03 2 590 69 69 LEU HD2 H 0.812 0.03 2 591 69 69 LEU CA C 56.893 0.50 1 592 69 69 LEU CB C 41.211 0.50 1 593 69 69 LEU CG C 26.608 0.50 1 594 69 69 LEU CD1 C 25.050 0.50 1 595 69 69 LEU CD2 C 22.780 0.50 1 596 69 69 LEU N N 117.496 0.20 1 597 70 70 GLY H H 8.298 0.03 1 598 70 70 GLY HA2 H 3.851 0.03 2 599 70 70 GLY HA3 H 3.995 0.03 2 600 70 70 GLY C C 177.458 0.50 1 601 70 70 GLY CA C 46.738 0.50 1 602 70 70 GLY N N 107.145 0.20 1 603 71 71 LYS H H 6.941 0.03 1 604 71 71 LYS HA H 4.560 0.03 1 605 71 71 LYS HB2 H 1.818 0.03 2 606 71 71 LYS HB3 H 1.979 0.03 2 607 71 71 LYS HG2 H 1.532 0.03 2 608 71 71 LYS HG3 H 1.489 0.03 2 609 71 71 LYS HD2 H 1.650 0.03 2 610 71 71 LYS HD3 H 1.650 0.03 2 611 71 71 LYS HE2 H 2.956 0.03 2 612 71 71 LYS HE3 H 2.956 0.03 2 613 71 71 LYS C C 175.467 0.50 1 614 71 71 LYS CA C 55.374 0.50 1 615 71 71 LYS CB C 32.858 0.50 1 616 71 71 LYS CG C 24.414 0.50 1 617 71 71 LYS CD C 29.136 0.50 1 618 71 71 LYS CE C 42.006 0.50 1 619 71 71 LYS N N 116.935 0.20 1 620 72 72 SER H H 7.554 0.03 1 621 72 72 SER HA H 4.767 0.03 1 622 72 72 SER HB2 H 3.915 0.03 2 623 72 72 SER HB3 H 4.101 0.03 2 624 72 72 SER C C 175.727 0.50 1 625 72 72 SER CA C 57.735 0.50 1 626 72 72 SER CB C 67.813 0.50 1 627 72 72 SER N N 116.478 0.20 1 628 73 73 GLU H H 9.126 0.03 1 629 73 73 GLU HA H 4.148 0.03 1 630 73 73 GLU HB3 H 1.620 0.03 2 631 73 73 GLU HG2 H 1.765 0.03 2 632 73 73 GLU HG3 H 1.846 0.03 2 633 73 73 GLU C C 176.210 0.50 1 634 73 73 GLU CA C 57.165 0.50 1 635 73 73 GLU CB C 28.900 0.50 1 636 73 73 GLU CG C 34.730 0.50 1 637 73 73 GLU N N 119.760 0.20 1 638 74 74 PHE H H 8.034 0.03 1 639 74 74 PHE HA H 4.613 0.03 1 640 74 74 PHE HB2 H 2.630 0.03 2 641 74 74 PHE HB3 H 3.311 0.03 2 642 74 74 PHE HD1 H 6.930 0.03 3 643 74 74 PHE HD2 H 6.930 0.03 3 644 74 74 PHE HE1 H 7.010 0.03 3 645 74 74 PHE HE2 H 7.010 0.03 3 646 74 74 PHE HZ H 6.870 0.03 1 647 74 74 PHE C C 175.070 0.50 1 648 74 74 PHE CA C 55.805 0.50 1 649 74 74 PHE CB C 38.850 0.50 1 650 74 74 PHE CD1 C 131.200 0.50 3 651 74 74 PHE CD2 C 131.200 0.50 3 652 74 74 PHE CE1 C 131.200 0.50 3 653 74 74 PHE CE2 C 131.200 0.50 3 654 74 74 PHE CZ C 129.500 0.50 1 655 74 74 PHE N N 116.720 0.20 1 656 75 75 LYS H H 7.175 0.03 1 657 75 75 LYS HA H 3.866 0.03 1 658 75 75 LYS HB2 H 1.844 0.03 2 659 75 75 LYS HB3 H 2.017 0.03 2 660 75 75 LYS HG2 H 1.305 0.03 2 661 75 75 LYS HG3 H 1.458 0.03 2 662 75 75 LYS HD2 H 1.679 0.03 2 663 75 75 LYS HD3 H 1.792 0.03 2 664 75 75 LYS HE2 H 2.981 0.03 2 665 75 75 LYS HE3 H 2.981 0.03 2 666 75 75 LYS C C 177.456 0.50 1 667 75 75 LYS CA C 58.253 0.50 1 668 75 75 LYS CB C 31.867 0.50 1 669 75 75 LYS CG C 23.797 0.50 1 670 75 75 LYS CD C 29.238 0.50 1 671 75 75 LYS CE C 41.756 0.50 1 672 75 75 LYS N N 120.710 0.20 1 673 76 76 GLY H H 8.786 0.03 1 674 76 76 GLY HA2 H 3.725 0.03 2 675 76 76 GLY HA3 H 4.017 0.03 2 676 76 76 GLY C C 173.962 0.50 1 677 76 76 GLY CA C 45.683 0.50 1 678 76 76 GLY N N 112.976 0.20 1 679 77 77 GLN H H 7.986 0.03 1 680 77 77 GLN HA H 4.582 0.03 1 681 77 77 GLN HB2 H 1.970 0.03 2 682 77 77 GLN HB3 H 1.990 0.03 2 683 77 77 GLN HG2 H 2.100 0.03 2 684 77 77 GLN HG3 H 2.237 0.03 2 685 77 77 GLN HE21 H 7.297 0.03 2 686 77 77 GLN HE22 H 6.727 0.03 2 687 77 77 GLN C C 174.457 0.50 1 688 77 77 GLN CA C 54.921 0.50 1 689 77 77 GLN CB C 31.703 0.50 1 690 77 77 GLN CG C 34.225 0.50 1 691 77 77 GLN N N 117.748 0.20 1 692 77 77 GLN NE2 N 110.681 0.20 1 693 78 78 HIS H H 8.537 0.03 1 694 78 78 HIS HA H 4.754 0.03 1 695 78 78 HIS HB2 H 3.090 0.03 2 696 78 78 HIS HB3 H 3.370 0.03 2 697 78 78 HIS HD2 H 7.209 0.03 2 698 78 78 HIS HE1 H 8.130 0.03 2 699 78 78 HIS C C 176.401 0.50 1 700 78 78 HIS CA C 54.445 0.50 1 701 78 78 HIS CB C 32.041 0.50 1 702 78 78 HIS CD2 C 119.628 0.50 1 703 78 78 HIS CE1 C 138.300 0.50 1 704 78 78 HIS N N 118.115 0.20 1 705 79 79 LEU H H 9.070 0.03 1 706 79 79 LEU HA H 3.580 0.03 1 707 79 79 LEU HB2 H 1.112 0.03 1 708 79 79 LEU HB3 H 1.308 0.03 1 709 79 79 LEU HG H 0.898 0.03 1 710 79 79 LEU HD1 H 0.381 0.03 2 711 79 79 LEU HD2 H -0.034 0.03 2 712 79 79 LEU C C 177.024 0.50 1 713 79 79 LEU CA C 58.979 0.50 1 714 79 79 LEU CB C 41.841 0.50 1 715 79 79 LEU CG C 26.518 0.50 1 716 79 79 LEU CD1 C 23.707 0.50 1 717 79 79 LEU CD2 C 25.322 0.50 1 718 79 79 LEU N N 124.000 0.20 1 719 80 80 ALA H H 8.570 0.03 1 720 80 80 ALA HA H 3.694 0.03 1 721 80 80 ALA HB H 1.472 0.03 1 722 80 80 ALA CA C 55.533 0.50 1 723 80 80 ALA CB C 18.176 0.50 1 724 80 80 ALA N N 117.060 0.20 1 725 81 81 ASP H H 6.983 0.03 1 726 81 81 ASP HA H 4.447 0.03 1 727 81 81 ASP HB2 H 2.770 0.03 2 728 81 81 ASP HB3 H 2.942 0.03 2 729 81 81 ASP C C 178.909 0.50 1 730 81 81 ASP CA C 57.009 0.50 1 731 81 81 ASP CB C 40.575 0.50 1 732 81 81 ASP N N 115.356 0.20 1 733 82 82 ILE H H 7.645 0.03 1 734 82 82 ILE HA H 3.634 0.03 1 735 82 82 ILE HB H 1.556 0.03 1 736 82 82 ILE HG12 H 0.937 0.03 1 737 82 82 ILE HG13 H 1.642 0.03 1 738 82 82 ILE HG2 H 0.687 0.03 1 739 82 82 ILE HD1 H 0.538 0.03 1 740 82 82 ILE CA C 64.782 0.50 1 741 82 82 ILE CB C 38.577 0.50 1 742 82 82 ILE CG1 C 27.888 0.50 1 743 82 82 ILE CG2 C 17.605 0.50 1 744 82 82 ILE CD1 C 14.343 0.50 1 745 82 82 ILE N N 120.364 0.20 1 746 83 83 LEU H H 7.857 0.03 1 747 83 83 LEU HA H 3.849 0.03 1 748 83 83 LEU HB2 H 1.384 0.03 2 749 83 83 LEU HB3 H 1.618 0.03 2 750 83 83 LEU HG H 1.513 0.03 1 751 83 83 LEU HD1 H 0.295 0.03 2 752 83 83 LEU HD2 H 0.296 0.03 2 753 83 83 LEU C C 178.348 0.50 1 754 83 83 LEU CA C 57.281 0.50 1 755 83 83 LEU CB C 41.029 0.50 1 756 83 83 LEU CG C 26.321 0.50 1 757 83 83 LEU CD1 C 26.503 0.50 1 758 83 83 LEU CD2 C 22.437 0.50 1 759 83 83 LEU N N 116.622 0.20 1 760 84 84 ASN H H 7.955 0.03 1 761 84 84 ASN HA H 4.686 0.03 1 762 84 84 ASN HB2 H 2.920 0.03 2 763 84 84 ASN HB3 H 2.900 0.03 2 764 84 84 ASN HD21 H 7.044 0.03 2 765 84 84 ASN HD22 H 7.650 0.03 2 766 84 84 ASN C C 176.817 0.50 1 767 84 84 ASN CA C 54.989 0.50 1 768 84 84 ASN CB C 38.759 0.50 1 769 84 84 ASN N N 115.777 0.20 1 770 84 84 ASN ND2 N 112.650 0.20 1 771 85 85 SER H H 7.805 0.03 1 772 85 85 SER HA H 4.368 0.03 1 773 85 85 SER HB2 H 3.992 0.03 2 774 85 85 SER HB3 H 3.988 0.03 2 775 85 85 SER C C 175.212 0.50 1 776 85 85 SER CA C 59.885 0.50 1 777 85 85 SER CB C 63.694 0.50 1 778 85 85 SER N N 114.452 0.20 1 779 86 86 ALA H H 7.774 0.03 1 780 86 86 ALA HA H 4.289 0.03 1 781 86 86 ALA HB H 1.429 0.03 1 782 86 86 ALA C C 177.923 0.50 1 783 86 86 ALA CA C 53.105 0.50 1 784 86 86 ALA CB C 19.264 0.50 1 785 86 86 ALA N N 123.671 0.20 1 786 87 87 SER H H 7.871 0.03 1 787 87 87 SER HA H 4.382 0.03 1 788 87 87 SER HB2 H 3.843 0.03 2 789 87 87 SER HB3 H 3.839 0.03 2 790 87 87 SER C C 174.439 0.50 1 791 87 87 SER CA C 58.734 0.50 1 792 87 87 SER CB C 63.694 0.50 1 793 87 87 SER N N 112.978 0.20 1 794 88 88 ARG H H 7.954 0.03 1 795 88 88 ARG HA H 4.363 0.03 1 796 88 88 ARG HB2 H 1.723 0.03 2 797 88 88 ARG HB3 H 1.823 0.03 2 798 88 88 ARG HG2 H 1.580 0.03 2 799 88 88 ARG HG3 H 1.584 0.03 2 800 88 88 ARG HD2 H 3.157 0.03 2 801 88 88 ARG HD3 H 3.157 0.03 2 802 88 88 ARG HE H 7.203 0.03 1 803 88 88 ARG C C 176.026 0.50 1 804 88 88 ARG CA C 55.919 0.50 1 805 88 88 ARG CB C 30.951 0.50 1 806 88 88 ARG CG C 27.138 0.50 1 807 88 88 ARG CD C 43.390 0.50 1 808 88 88 ARG N N 122.058 0.20 1 809 88 88 ARG NE N 85.390 0.20 1 810 89 89 VAL H H 8.046 0.03 1 811 89 89 VAL HA H 4.348 0.03 1 812 89 89 VAL HB H 2.056 0.03 1 813 89 89 VAL HG1 H 0.917 0.03 2 814 89 89 VAL HG2 H 0.917 0.03 2 815 89 89 VAL C C 174.672 0.50 1 816 89 89 VAL CA C 59.804 0.50 1 817 89 89 VAL CB C 32.321 0.50 1 818 89 89 VAL CG1 C 20.805 0.50 1 819 89 89 VAL CG2 C 20.805 0.50 1 820 89 89 VAL N N 122.520 0.20 1 821 90 90 PRO HA H 4.407 0.03 1 822 90 90 PRO HB2 H 1.932 0.03 2 823 90 90 PRO HB3 H 2.280 0.03 2 824 90 90 PRO HG2 H 1.944 0.03 2 825 90 90 PRO HG3 H 2.022 0.03 2 826 90 90 PRO HD2 H 3.842 0.03 2 827 90 90 PRO HD3 H 3.638 0.03 2 828 90 90 PRO CA C 63.273 0.50 1 829 90 90 PRO CB C 32.132 0.50 1 830 90 90 PRO CG C 27.320 0.50 1 831 90 90 PRO CD C 50.926 0.50 1 832 91 91 GLU H H 8.406 0.03 1 833 91 91 GLU HA H 4.257 0.03 1 834 91 91 GLU HB2 H 1.939 0.03 2 835 91 91 GLU HB3 H 2.057 0.03 2 836 91 91 GLU HG2 H 2.276 0.03 2 837 91 91 GLU HG3 H 2.276 0.03 2 838 91 91 GLU C C 176.758 0.50 1 839 91 91 GLU CA C 56.803 0.50 1 840 91 91 GLU CB C 29.710 0.50 1 841 91 91 GLU CG C 36.308 0.50 1 842 91 91 GLU N N 121.137 0.20 1 843 92 92 SER H H 7.870 0.03 1 844 92 92 SER HA H 4.380 0.03 1 845 92 92 SER HB2 H 3.820 0.03 2 846 92 92 SER HB3 H 3.820 0.03 2 847 92 92 SER C C 174.431 0.50 1 848 92 92 SER CA C 58.043 0.50 1 849 92 92 SER CB C 63.784 0.50 1 850 92 92 SER N N 121.780 0.20 1 stop_ save_