data_36008 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF LYS39 ACETYLATED HUMAN SUMO1 ; _BMRB_accession_number 36008 _BMRB_flat_file_name bmr36008.str _Entry_type original _Submission_date 2016-06-19 _Accession_date 2016-07-06 _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 Naik M. T. . 2 Naik N. . . 3 Shih H. . . 4 Huang T. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 611 "13C chemical shifts" 426 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-05 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25576 'SOLUTION STRUCTURE OF HUMAN SUMO1' 25577 'SOLUTION STRUCTURE OF HUMAN SUMO2' 36000 'SOLUTION STRUCTURE OF LYS37 ACETYLATED HUMAN SUMO1' 36006 'SOLUTION STRUCTURE OF LYS42 ACETYLATED HUMAN SUMO2' 36007 'SOLUTION STRUCTURE OF LYS33 ACETYLATED HUMAN SUMO2' stop_ _Original_release_date 2016-07-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structures of Human Sumo ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Naik M. T. . 2 Naik N. . . 3 Shih H. . . 4 Huang T. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Small ubiquitin-related modifier 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Small ubiquitin-related modifier 1' _Molecular_mass 12809.266 _Mol_thiol_state 'all free' _Details ; Lys39 acetylated mature SMALL UBIQUITIN-RELATED MODIFIER 1 (SUMO1) Residues 1-14 (MGSSHHHHHHSQDP) represent a non-native purification tag. These residues were neither assigned nor included in structure calculation. ; ############################## # Polymer residue sequence # ############################## _Residue_count 111 _Mol_residue_sequence ; MGSSHHHHHHSQDPMSDQEA KPSTEDLGDKKEGEYIKLKV IGQDSSEIHFKVXMTTHLKK LKESYCQRQGVPMNSLRFLF EGQRIADNHTPKELGMEEED VIEVYQEQTGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 . GLY 3 . SER 4 . SER 5 . HIS 6 . HIS 7 . HIS 8 . HIS 9 . HIS 10 . HIS 11 . SER 12 . GLN 13 . ASP 14 . PRO 15 1 MET 16 2 SER 17 3 ASP 18 4 GLN 19 5 GLU 20 6 ALA 21 7 LYS 22 8 PRO 23 9 SER 24 10 THR 25 11 GLU 26 12 ASP 27 13 LEU 28 14 GLY 29 15 ASP 30 16 LYS 31 17 LYS 32 18 GLU 33 19 GLY 34 20 GLU 35 21 TYR 36 22 ILE 37 23 LYS 38 24 LEU 39 25 LYS 40 26 VAL 41 27 ILE 42 28 GLY 43 29 GLN 44 30 ASP 45 31 SER 46 32 SER 47 33 GLU 48 34 ILE 49 35 HIS 50 36 PHE 51 37 LYS 52 38 VAL 53 39 ALY 54 40 MET 55 41 THR 56 42 THR 57 43 HIS 58 44 LEU 59 45 LYS 60 46 LYS 61 47 LEU 62 48 LYS 63 49 GLU 64 50 SER 65 51 TYR 66 52 CYS 67 53 GLN 68 54 ARG 69 55 GLN 70 56 GLY 71 57 VAL 72 58 PRO 73 59 MET 74 60 ASN 75 61 SER 76 62 LEU 77 63 ARG 78 64 PHE 79 65 LEU 80 66 PHE 81 67 GLU 82 68 GLY 83 69 GLN 84 70 ARG 85 71 ILE 86 72 ALA 87 73 ASP 88 74 ASN 89 75 HIS 90 76 THR 91 77 PRO 92 78 LYS 93 79 GLU 94 80 LEU 95 81 GLY 96 82 MET 97 83 GLU 98 84 GLU 99 85 GLU 100 86 ASP 101 87 VAL 102 88 ILE 103 89 GLU 104 90 VAL 105 91 TYR 106 92 GLN 107 93 GLU 108 94 GLN 109 95 THR 110 96 GLY 111 97 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ALY _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N(6)-ACETYLLYSINE _BMRB_code ALY _PDB_code ALY _Standard_residue_derivative . _Molecular_mass 188.224 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons OH OH O . 0 . ? CH CH C . 0 . ? CH3 CH3 C . 0 . ? NZ NZ N . 0 . ? CE CE C . 0 . ? CD CD C . 0 . ? CG CG C . 0 . ? CB CB C . 0 . ? CA CA C . 0 . ? N N N . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? HH31 HH31 H . 0 . ? HH32 HH32 H . 0 . ? HH33 HH33 H . 0 . ? HZ HZ H . 0 . ? HE3 HE3 H . 0 . ? HE2 HE2 H . 0 . ? HD3 HD3 H . 0 . ? HD2 HD2 H . 0 . ? HG3 HG3 H . 0 . ? HG2 HG2 H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HCA HCA H . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB OH CH ? ? SING CH CH3 ? ? SING CH NZ ? ? SING CH3 HH31 ? ? SING CH3 HH32 ? ? SING CH3 HH33 ? ? SING NZ CE ? ? SING NZ HZ ? ? SING CE CD ? ? SING CE HE3 ? ? SING CE HE2 ? ? SING CD CG ? ? SING CD HD3 ? ? SING CD HD2 ? ? SING CG CB ? ? SING CG HG3 ? ? SING CG HG2 ? ? SING CB CA ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CA N ? ? SING CA C ? ? SING CA HCA ? ? SING N H ? ? SING N H2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'SUMO1, SMT3C, SMT3H3, UBL1, OK/SW-cl.43' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name _Details $entity_1 'recombinant technology' . . . BL21(DE3) pCDFDuet-1 PCDFDUET-1 ; PLASMID PCDF PYLT-1 WITH SUMO INSERT WITH K39STOP MUTATION (WITH AMBER CODON) AND PACKRS-3 AS DESCRIBED IN NEUMANN ET AL., MOL CELL, 36, 153, 2009 ; stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 1 mM [U-100% 13C; U-100% 15N] SUMO1 K39Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 2 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' $entity_1 1 mM '[U-100% 13C; U-100% 15N]' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.001 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 1 mM [U-100% 15N] SUMO1 K39Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 2 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' $entity_1 1 mM '[U-100% 15N]' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.001 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type 'filamentous virus' _Details ; 1 mM [U-100% 15N] SUMO1 K39Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 10 mg/mL Pf1 phage, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 2 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' 'Pf1 phage' 10 mg/mL 'natural abundance' $entity_1 1 mM '[U-100% 15N]' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.001 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details ; 1 mM SUMO1 K39Ac, 10 mM potassium phosphate, 100 mM potassium chloride, 2 mM DTT, 0.1 mM EDTA, 0.001 % sodium azide, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DTT 2 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' $entity_1 1 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'sodium azide' 0.001 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.34 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 850 _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_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH- TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_HBHACONH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHACONH' _Sample_label $sample_1 save_ save_2D-HBCBCGCDHD_11 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-HBCBCGCDHD _Sample_label $sample_1 save_ save_2D-HBCBCGCDCEHE_12 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-HBCBCGCDCEHE _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_IPAP_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC IPAP' _Sample_label $sample_3 save_ save_2D_NOESY_F1_FILTERED_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY F1 FILTERED' _Sample_label $sample_1 save_ save_2D_NOESY_F2_FILTERED_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY F2 FILTERED' _Sample_label $sample_1 save_ save_2D_NOESY_F1/F2_FILTERED_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY F1/F2 FILTERED' _Sample_label $sample_1 save_ save_2D_TOCSY_F1/F2_FILTERED_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY F1/F2 FILTERED' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.5 0.05 pH pressure 1 . atm temperature 290 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details 'Tolerance values used in automated NOESY assignments.' loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 15 MET H H 8.500 0.020 1 2 1 15 MET HA H 4.588 0.020 1 3 1 15 MET HB2 H 1.988 0.020 2 4 1 15 MET HB3 H 1.988 0.020 2 5 1 15 MET HG2 H 2.616 0.020 2 6 1 15 MET HG3 H 2.616 0.020 2 7 1 15 MET HE H 2.063 0.020 1 8 1 15 MET C C 176.765 0.400 1 9 1 15 MET CA C 55.715 0.400 1 10 1 15 MET CB C 32.553 0.400 1 11 1 15 MET CG C 32.101 0.400 1 12 1 15 MET CE C 16.929 0.400 1 13 1 15 MET N N 118.991 0.400 1 14 2 16 SER H H 8.133 0.020 1 15 2 16 SER HA H 4.468 0.020 1 16 2 16 SER HB2 H 3.858 0.020 2 17 2 16 SER HB3 H 3.858 0.020 2 18 2 16 SER C C 174.579 0.400 1 19 2 16 SER CA C 58.539 0.400 1 20 2 16 SER CB C 63.940 0.400 1 21 2 16 SER N N 116.357 0.400 1 22 3 17 ASP H H 8.364 0.020 1 23 3 17 ASP HA H 4.576 0.020 1 24 3 17 ASP HB2 H 2.680 0.020 2 25 3 17 ASP HB3 H 2.680 0.020 2 26 3 17 ASP C C 176.445 0.400 1 27 3 17 ASP CA C 54.819 0.400 1 28 3 17 ASP CB C 40.939 0.400 1 29 3 17 ASP N N 122.355 0.400 1 30 4 18 GLN H H 8.244 0.020 1 31 4 18 GLN HA H 4.272 0.020 1 32 4 18 GLN HB2 H 2.160 0.020 2 33 4 18 GLN HB3 H 1.974 0.020 2 34 4 18 GLN HG2 H 2.346 0.020 2 35 4 18 GLN HG3 H 2.346 0.020 2 36 4 18 GLN HE21 H 7.531 0.020 2 37 4 18 GLN HE22 H 6.902 0.020 2 38 4 18 GLN C C 176.138 0.400 1 39 4 18 GLN CA C 55.933 0.400 1 40 4 18 GLN CB C 29.411 0.400 1 41 4 18 GLN CG C 33.659 0.400 1 42 4 18 GLN N N 119.957 0.400 1 43 4 18 GLN NE2 N 112.053 0.400 1 44 5 19 GLU H H 8.297 0.020 1 45 5 19 GLU HA H 4.213 0.020 1 46 5 19 GLU HB2 H 1.969 0.020 2 47 5 19 GLU HB3 H 1.969 0.020 2 48 5 19 GLU HG2 H 2.185 0.020 2 49 5 19 GLU HG3 H 2.185 0.020 2 50 5 19 GLU C C 176.137 0.400 1 51 5 19 GLU CA C 56.480 0.400 1 52 5 19 GLU CB C 30.261 0.400 1 53 5 19 GLU CG C 36.492 0.400 1 54 5 19 GLU N N 121.392 0.400 1 55 6 20 ALA H H 8.261 0.020 1 56 6 20 ALA HA H 4.271 0.020 1 57 6 20 ALA HB H 1.330 0.020 1 58 6 20 ALA C C 177.348 0.400 1 59 6 20 ALA CA C 52.319 0.400 1 60 6 20 ALA CB C 19.116 0.400 1 61 6 20 ALA N N 125.367 0.400 1 62 7 21 LYS H H 8.300 0.020 1 63 7 21 LYS HA H 4.583 0.020 1 64 7 21 LYS HB2 H 1.803 0.020 2 65 7 21 LYS HB3 H 1.695 0.020 2 66 7 21 LYS HG2 H 1.429 0.020 2 67 7 21 LYS HG3 H 1.429 0.020 2 68 7 21 LYS HD2 H 1.656 0.020 2 69 7 21 LYS HD3 H 1.656 0.020 2 70 7 21 LYS HE2 H 2.980 0.020 2 71 7 21 LYS HE3 H 2.980 0.020 2 72 7 21 LYS CA C 54.062 0.400 1 73 7 21 LYS CB C 32.588 0.400 1 74 7 21 LYS CG C 24.622 0.400 1 75 7 21 LYS CD C 29.028 0.400 1 76 7 21 LYS CE C 42.083 0.400 1 77 7 21 LYS N N 122.299 0.400 1 78 8 22 PRO HA H 4.436 0.020 1 79 8 22 PRO HB2 H 2.278 0.020 2 80 8 22 PRO HB3 H 1.902 0.020 2 81 8 22 PRO HG2 H 1.989 0.020 2 82 8 22 PRO HG3 H 1.989 0.020 2 83 8 22 PRO HD2 H 3.627 0.020 2 84 8 22 PRO HD3 H 3.777 0.020 2 85 8 22 PRO C C 177.020 0.400 1 86 8 22 PRO CA C 63.086 0.400 1 87 8 22 PRO CB C 32.158 0.400 1 88 8 22 PRO CG C 27.357 0.400 1 89 8 22 PRO CD C 50.703 0.400 1 90 9 23 SER H H 8.604 0.020 1 91 9 23 SER HA H 4.489 0.020 1 92 9 23 SER HB2 H 3.870 0.020 2 93 9 23 SER HB3 H 3.870 0.020 2 94 9 23 SER C C 174.261 0.400 1 95 9 23 SER CA C 58.299 0.400 1 96 9 23 SER CB C 63.848 0.400 1 97 9 23 SER N N 116.879 0.400 1 98 10 24 THR H H 8.250 0.020 1 99 10 24 THR HA H 4.344 0.020 1 100 10 24 THR HB H 4.259 0.020 1 101 10 24 THR HG2 H 1.181 0.020 1 102 10 24 THR C C 176.158 0.400 1 103 10 24 THR CA C 61.966 0.400 1 104 10 24 THR CB C 69.581 0.400 1 105 10 24 THR CG2 C 21.499 0.400 1 106 10 24 THR N N 115.804 0.400 1 107 11 25 GLU H H 8.361 0.020 1 108 11 25 GLU HA H 4.247 0.020 1 109 11 25 GLU HB2 H 1.908 0.020 2 110 11 25 GLU HB3 H 1.908 0.020 2 111 11 25 GLU HG2 H 2.229 0.020 2 112 11 25 GLU HG3 H 2.229 0.020 2 113 11 25 GLU C C 175.920 0.400 1 114 11 25 GLU CA C 56.779 0.400 1 115 11 25 GLU CB C 29.869 0.400 1 116 11 25 GLU CG C 36.240 0.400 1 117 11 25 GLU N N 122.975 0.400 1 118 12 26 ASP H H 8.424 0.020 1 119 12 26 ASP HA H 4.572 0.020 1 120 12 26 ASP HB2 H 2.594 0.020 2 121 12 26 ASP HB3 H 2.594 0.020 2 122 12 26 ASP C C 176.402 0.400 1 123 12 26 ASP CA C 54.224 0.400 1 124 12 26 ASP CB C 41.161 0.400 1 125 12 26 ASP N N 122.117 0.400 1 126 13 27 LEU H H 8.396 0.020 1 127 13 27 LEU HA H 4.316 0.020 1 128 13 27 LEU HB2 H 1.601 0.020 2 129 13 27 LEU HB3 H 1.683 0.020 2 130 13 27 LEU HG H 1.612 0.020 1 131 13 27 LEU HD1 H 0.899 0.020 2 132 13 27 LEU HD2 H 0.820 0.020 2 133 13 27 LEU C C 178.221 0.400 1 134 13 27 LEU CA C 55.384 0.400 1 135 13 27 LEU CB C 42.132 0.400 1 136 13 27 LEU CG C 26.930 0.400 1 137 13 27 LEU CD1 C 24.935 0.400 1 138 13 27 LEU CD2 C 23.064 0.400 1 139 13 27 LEU N N 123.684 0.400 1 140 14 28 GLY H H 8.456 0.020 1 141 14 28 GLY HA2 H 3.902 0.020 2 142 14 28 GLY HA3 H 3.902 0.020 2 143 14 28 GLY C C 174.014 0.400 1 144 14 28 GLY CA C 45.600 0.400 1 145 14 28 GLY N N 108.941 0.400 1 146 15 29 ASP H H 8.250 0.020 1 147 15 29 ASP HA H 4.554 0.020 1 148 15 29 ASP HB2 H 2.635 0.020 2 149 15 29 ASP HB3 H 2.635 0.020 2 150 15 29 ASP C C 176.810 0.400 1 151 15 29 ASP CA C 54.389 0.400 1 152 15 29 ASP CB C 41.153 0.400 1 153 15 29 ASP N N 120.485 0.400 1 154 16 30 LYS H H 8.303 0.020 1 155 16 30 LYS HA H 4.279 0.020 1 156 16 30 LYS HB2 H 1.837 0.020 2 157 16 30 LYS HB3 H 1.837 0.020 2 158 16 30 LYS HG2 H 1.550 0.020 2 159 16 30 LYS HG3 H 1.550 0.020 2 160 16 30 LYS HD2 H 1.646 0.020 2 161 16 30 LYS HD3 H 1.646 0.020 2 162 16 30 LYS HE2 H 3.196 0.020 2 163 16 30 LYS HE3 H 3.196 0.020 2 164 16 30 LYS C C 176.470 0.400 1 165 16 30 LYS CA C 56.579 0.400 1 166 16 30 LYS CB C 29.470 0.400 1 167 16 30 LYS CG C 27.435 0.400 1 168 16 30 LYS CD C 28.764 0.400 1 169 16 30 LYS CE C 43.023 0.400 1 170 16 30 LYS N N 121.257 0.400 1 171 17 31 LYS H H 8.390 0.020 1 172 17 31 LYS HA H 4.277 0.020 1 173 17 31 LYS HB2 H 1.794 0.020 2 174 17 31 LYS HB3 H 1.794 0.020 2 175 17 31 LYS HG2 H 1.398 0.020 2 176 17 31 LYS HG3 H 1.398 0.020 2 177 17 31 LYS HD2 H 1.655 0.020 2 178 17 31 LYS HD3 H 1.655 0.020 2 179 17 31 LYS HE2 H 2.979 0.020 2 180 17 31 LYS HE3 H 2.979 0.020 2 181 17 31 LYS C C 176.741 0.400 1 182 17 31 LYS CA C 56.177 0.400 1 183 17 31 LYS CB C 32.684 0.400 1 184 17 31 LYS CG C 24.651 0.400 1 185 17 31 LYS CD C 29.000 0.400 1 186 17 31 LYS CE C 42.104 0.400 1 187 17 31 LYS N N 122.205 0.400 1 188 18 32 GLU H H 8.505 0.020 1 189 18 32 GLU HA H 4.262 0.020 1 190 18 32 GLU HB2 H 2.005 0.020 2 191 18 32 GLU HB3 H 2.005 0.020 2 192 18 32 GLU HG2 H 2.237 0.020 2 193 18 32 GLU HG3 H 2.237 0.020 2 194 18 32 GLU C C 176.964 0.400 1 195 18 32 GLU CA C 57.094 0.400 1 196 18 32 GLU CB C 30.261 0.400 1 197 18 32 GLU CG C 36.277 0.400 1 198 18 32 GLU N N 121.859 0.400 1 199 19 33 GLY H H 8.453 0.020 1 200 19 33 GLY HA2 H 3.927 0.020 2 201 19 33 GLY HA3 H 3.927 0.020 2 202 19 33 GLY C C 173.604 0.400 1 203 19 33 GLY CA C 45.386 0.400 1 204 19 33 GLY N N 109.695 0.400 1 205 20 34 GLU H H 8.236 0.020 1 206 20 34 GLU HA H 4.265 0.020 1 207 20 34 GLU HB2 H 1.894 0.020 2 208 20 34 GLU HB3 H 1.894 0.020 2 209 20 34 GLU HG2 H 2.234 0.020 2 210 20 34 GLU HG3 H 2.234 0.020 2 211 20 34 GLU C C 175.453 0.400 1 212 20 34 GLU CA C 56.726 0.400 1 213 20 34 GLU CB C 30.806 0.400 1 214 20 34 GLU CG C 36.253 0.400 1 215 20 34 GLU N N 119.640 0.400 1 216 21 35 TYR H H 8.381 0.020 1 217 21 35 TYR HA H 5.099 0.020 1 218 21 35 TYR HB2 H 2.574 0.020 2 219 21 35 TYR HB3 H 2.800 0.020 2 220 21 35 TYR HD1 H 6.884 0.020 1 221 21 35 TYR HD2 H 6.884 0.020 1 222 21 35 TYR HE1 H 6.771 0.020 1 223 21 35 TYR HE2 H 6.771 0.020 1 224 21 35 TYR C C 175.842 0.400 1 225 21 35 TYR CA C 57.395 0.400 1 226 21 35 TYR CB C 41.664 0.400 1 227 21 35 TYR CD1 C 133.327 0.400 1 228 21 35 TYR CD2 C 133.298 0.400 1 229 21 35 TYR CE1 C 118.245 0.400 1 230 21 35 TYR CE2 C 118.245 0.400 1 231 21 35 TYR N N 119.842 0.400 1 232 22 36 ILE H H 9.180 0.020 1 233 22 36 ILE HA H 4.781 0.020 1 234 22 36 ILE HB H 1.647 0.020 1 235 22 36 ILE HG12 H 0.874 0.020 2 236 22 36 ILE HG13 H 1.333 0.020 2 237 22 36 ILE HG2 H 0.841 0.020 1 238 22 36 ILE HD1 H 0.480 0.020 1 239 22 36 ILE C C 173.467 0.400 1 240 22 36 ILE CA C 59.557 0.400 1 241 22 36 ILE CB C 42.383 0.400 1 242 22 36 ILE CG1 C 26.129 0.400 1 243 22 36 ILE CG2 C 18.064 0.400 1 244 22 36 ILE CD1 C 14.748 0.400 1 245 22 36 ILE N N 116.852 0.400 1 246 23 37 LYS H H 8.605 0.020 1 247 23 37 LYS HA H 5.274 0.020 1 248 23 37 LYS HB2 H 1.570 0.020 2 249 23 37 LYS HB3 H 1.695 0.020 2 250 23 37 LYS HG2 H 1.139 0.020 2 251 23 37 LYS HG3 H 1.139 0.020 2 252 23 37 LYS HD2 H 1.590 0.020 2 253 23 37 LYS HD3 H 1.590 0.020 2 254 23 37 LYS HE2 H 2.766 0.020 2 255 23 37 LYS HE3 H 2.766 0.020 2 256 23 37 LYS C C 175.553 0.400 1 257 23 37 LYS CA C 55.629 0.400 1 258 23 37 LYS CB C 33.744 0.400 1 259 23 37 LYS CG C 25.310 0.400 1 260 23 37 LYS CD C 29.391 0.400 1 261 23 37 LYS CE C 41.224 0.400 1 262 23 37 LYS N N 124.281 0.400 1 263 24 38 LEU H H 8.933 0.020 1 264 24 38 LEU HA H 4.974 0.020 1 265 24 38 LEU HB2 H 1.425 0.020 2 266 24 38 LEU HB3 H 1.213 0.020 2 267 24 38 LEU HG H 0.618 0.020 1 268 24 38 LEU HD1 H 0.822 0.020 2 269 24 38 LEU HD2 H 0.822 0.020 2 270 24 38 LEU C C 175.923 0.400 1 271 24 38 LEU CA C 52.866 0.400 1 272 24 38 LEU CB C 46.734 0.400 1 273 24 38 LEU CG C 26.427 0.400 1 274 24 38 LEU CD1 C 24.096 0.400 1 275 24 38 LEU CD2 C 24.096 0.400 1 276 24 38 LEU N N 123.973 0.400 1 277 25 39 LYS H H 8.631 0.020 1 278 25 39 LYS HA H 4.724 0.020 1 279 25 39 LYS HB2 H 1.539 0.020 2 280 25 39 LYS HB3 H 1.443 0.020 2 281 25 39 LYS HG2 H 0.765 0.020 2 282 25 39 LYS HG3 H 0.937 0.020 2 283 25 39 LYS HD2 H 1.567 0.020 2 284 25 39 LYS HD3 H 1.567 0.020 2 285 25 39 LYS HE2 H 2.773 0.020 2 286 25 39 LYS HE3 H 2.773 0.020 2 287 25 39 LYS C C 174.103 0.400 1 288 25 39 LYS CA C 55.122 0.400 1 289 25 39 LYS CB C 34.989 0.400 1 290 25 39 LYS CG C 25.100 0.400 1 291 25 39 LYS CD C 29.479 0.400 1 292 25 39 LYS CE C 41.666 0.400 1 293 25 39 LYS N N 120.700 0.400 1 294 26 40 VAL H H 9.109 0.020 1 295 26 40 VAL HA H 5.053 0.020 1 296 26 40 VAL HB H 2.216 0.020 1 297 26 40 VAL HG1 H 0.338 0.020 2 298 26 40 VAL HG2 H 0.888 0.020 2 299 26 40 VAL C C 176.191 0.400 1 300 26 40 VAL CA C 61.193 0.400 1 301 26 40 VAL CB C 32.270 0.400 1 302 26 40 VAL CG1 C 23.090 0.400 1 303 26 40 VAL CG2 C 22.367 0.400 1 304 26 40 VAL N N 124.134 0.400 1 305 27 41 ILE H H 9.066 0.020 1 306 27 41 ILE HA H 5.022 0.020 1 307 27 41 ILE HB H 1.745 0.020 1 308 27 41 ILE HG12 H 1.068 0.020 2 309 27 41 ILE HG13 H 1.068 0.020 2 310 27 41 ILE HG2 H 0.960 0.020 1 311 27 41 ILE HD1 H 0.849 0.020 1 312 27 41 ILE C C 175.971 0.400 1 313 27 41 ILE CA C 59.910 0.400 1 314 27 41 ILE CB C 39.871 0.400 1 315 27 41 ILE CG1 C 27.428 0.400 1 316 27 41 ILE CG2 C 16.879 0.400 1 317 27 41 ILE CD1 C 13.431 0.400 1 318 27 41 ILE N N 128.209 0.400 1 319 28 42 GLY H H 8.489 0.020 1 320 28 42 GLY HA2 H 3.707 0.020 2 321 28 42 GLY HA3 H 3.707 0.020 2 322 28 42 GLY C C 175.504 0.400 1 323 28 42 GLY CA C 43.962 0.400 1 324 28 42 GLY N N 113.291 0.400 1 325 29 43 GLN H H 8.770 0.020 1 326 29 43 GLN HA H 4.114 0.020 1 327 29 43 GLN HB2 H 2.176 0.020 2 328 29 43 GLN HB3 H 2.068 0.020 2 329 29 43 GLN HG2 H 2.396 0.020 2 330 29 43 GLN HG3 H 2.396 0.020 2 331 29 43 GLN HE21 H 7.666 0.020 2 332 29 43 GLN HE22 H 7.016 0.020 2 333 29 43 GLN C C 176.003 0.400 1 334 29 43 GLN CA C 57.821 0.400 1 335 29 43 GLN CB C 28.735 0.400 1 336 29 43 GLN CG C 34.578 0.400 1 337 29 43 GLN N N 120.491 0.400 1 338 29 43 GLN NE2 N 114.118 0.400 1 339 30 44 ASP H H 8.341 0.020 1 340 30 44 ASP HA H 4.547 0.020 1 341 30 44 ASP HB2 H 2.966 0.020 2 342 30 44 ASP HB3 H 2.620 0.020 2 343 30 44 ASP C C 176.462 0.400 1 344 30 44 ASP CA C 53.271 0.400 1 345 30 44 ASP CB C 39.919 0.400 1 346 30 44 ASP N N 118.342 0.400 1 347 31 45 SER H H 8.003 0.020 1 348 31 45 SER HA H 4.054 0.020 1 349 31 45 SER HB2 H 4.005 0.020 2 350 31 45 SER HB3 H 4.005 0.020 2 351 31 45 SER C C 173.554 0.400 1 352 31 45 SER CA C 60.529 0.400 1 353 31 45 SER CB C 62.268 0.400 1 354 31 45 SER N N 111.073 0.400 1 355 32 46 SER H H 8.093 0.020 1 356 32 46 SER HA H 4.390 0.020 1 357 32 46 SER HB2 H 3.883 0.020 2 358 32 46 SER HB3 H 3.784 0.020 2 359 32 46 SER C C 173.550 0.400 1 360 32 46 SER CA C 58.590 0.400 1 361 32 46 SER CB C 63.893 0.400 1 362 32 46 SER N N 117.482 0.400 1 363 33 47 GLU H H 8.625 0.020 1 364 33 47 GLU HA H 5.123 0.020 1 365 33 47 GLU HB2 H 1.933 0.020 2 366 33 47 GLU HB3 H 1.794 0.020 2 367 33 47 GLU HG2 H 2.273 0.020 2 368 33 47 GLU HG3 H 2.273 0.020 2 369 33 47 GLU C C 175.316 0.400 1 370 33 47 GLU CA C 55.213 0.400 1 371 33 47 GLU CB C 32.596 0.400 1 372 33 47 GLU CG C 36.053 0.400 1 373 33 47 GLU N N 121.731 0.400 1 374 34 48 ILE H H 8.675 0.020 1 375 34 48 ILE HA H 4.369 0.020 1 376 34 48 ILE HB H 1.851 0.020 1 377 34 48 ILE HG12 H 1.178 0.020 2 378 34 48 ILE HG13 H 1.178 0.020 2 379 34 48 ILE HG2 H 0.654 0.020 1 380 34 48 ILE HD1 H 0.774 0.020 1 381 34 48 ILE C C 174.612 0.400 1 382 34 48 ILE CA C 60.266 0.400 1 383 34 48 ILE CB C 40.948 0.400 1 384 34 48 ILE CG1 C 27.476 0.400 1 385 34 48 ILE CG2 C 18.602 0.400 1 386 34 48 ILE CD1 C 12.822 0.400 1 387 34 48 ILE N N 124.379 0.400 1 388 35 49 HIS H H 8.713 0.020 1 389 35 49 HIS HA H 5.598 0.020 1 390 35 49 HIS HB2 H 3.046 0.020 2 391 35 49 HIS HB3 H 2.905 0.020 2 392 35 49 HIS HD2 H 6.716 0.020 1 393 35 49 HIS HE1 H 8.003 0.020 1 394 35 49 HIS C C 174.863 0.400 1 395 35 49 HIS CA C 54.707 0.400 1 396 35 49 HIS CB C 31.827 0.400 1 397 35 49 HIS CD2 C 117.326 0.400 1 398 35 49 HIS CE1 C 138.340 0.400 1 399 35 49 HIS N N 125.528 0.400 1 400 36 50 PHE H H 9.101 0.020 1 401 36 50 PHE HA H 4.959 0.020 1 402 36 50 PHE HB2 H 2.503 0.020 2 403 36 50 PHE HB3 H 2.955 0.020 2 404 36 50 PHE HD1 H 7.226 0.020 1 405 36 50 PHE HD2 H 7.226 0.020 1 406 36 50 PHE HE1 H 7.292 0.020 1 407 36 50 PHE HE2 H 7.226 0.020 1 408 36 50 PHE C C 173.988 0.400 1 409 36 50 PHE CA C 57.003 0.400 1 410 36 50 PHE CB C 44.459 0.400 1 411 36 50 PHE CD1 C 132.080 0.400 1 412 36 50 PHE CD2 C 132.080 0.400 1 413 36 50 PHE CE1 C 131.783 0.400 1 414 36 50 PHE CE2 C 131.840 0.400 1 415 36 50 PHE N N 119.956 0.400 1 416 37 51 LYS H H 8.787 0.020 1 417 37 51 LYS HA H 4.304 0.020 1 418 37 51 LYS HB2 H 1.779 0.020 2 419 37 51 LYS HB3 H 1.779 0.020 2 420 37 51 LYS HG2 H 1.411 0.020 2 421 37 51 LYS HG3 H 1.411 0.020 2 422 37 51 LYS HD2 H 1.403 0.020 2 423 37 51 LYS HD3 H 1.403 0.020 2 424 37 51 LYS HE2 H 2.803 0.020 2 425 37 51 LYS HE3 H 2.803 0.020 2 426 37 51 LYS C C 176.145 0.400 1 427 37 51 LYS CA C 55.448 0.400 1 428 37 51 LYS CB C 33.467 0.400 1 429 37 51 LYS CG C 25.516 0.400 1 430 37 51 LYS CD C 29.574 0.400 1 431 37 51 LYS CE C 42.053 0.400 1 432 37 51 LYS N N 123.825 0.400 1 433 38 52 VAL H H 9.136 0.020 1 434 38 52 VAL HA H 4.947 0.020 1 435 38 52 VAL HB H 2.140 0.020 1 436 38 52 VAL HG1 H 0.886 0.020 2 437 38 52 VAL HG2 H 0.721 0.020 2 438 38 52 VAL CA C 58.905 0.400 1 439 38 52 VAL CB C 35.429 0.400 1 440 38 52 VAL CG1 C 21.765 0.400 1 441 38 52 VAL CG2 C 19.884 0.400 1 442 38 52 VAL N N 119.860 0.400 1 443 39 53 ALY H H 7.969 0.020 1 444 39 53 ALY HB2 H 1.482 0.020 2 445 39 53 ALY HB3 H 1.482 0.020 2 446 39 53 ALY HCA H 3.122 0.020 1 447 39 53 ALY HD2 H 1.230 0.020 2 448 39 53 ALY HD3 H 1.230 0.020 2 449 39 53 ALY HE2 H 2.899 0.020 2 450 39 53 ALY HE3 H 2.899 0.020 2 451 39 53 ALY HG2 H 0.954 0.020 2 452 39 53 ALY HG3 H 0.954 0.020 2 453 39 53 ALY HH31 H 1.672 0.020 1 454 39 53 ALY HH32 H 1.672 0.020 1 455 39 53 ALY HH33 H 1.672 0.020 1 456 39 53 ALY HZ H 7.800 0.020 1 457 40 54 MET H H 8.577 0.020 1 458 40 54 MET HA H 4.113 0.020 1 459 40 54 MET HB2 H 2.084 0.020 2 460 40 54 MET HB3 H 1.985 0.020 2 461 40 54 MET HG2 H 2.464 0.020 2 462 40 54 MET HG3 H 2.464 0.020 2 463 40 54 MET HE H 1.906 0.020 1 464 40 54 MET C C 176.579 0.400 1 465 40 54 MET CA C 57.320 0.400 1 466 40 54 MET CB C 30.903 0.400 1 467 40 54 MET CG C 32.101 0.400 1 468 40 54 MET CE C 15.773 0.400 1 469 40 54 MET N N 119.726 0.400 1 470 41 55 THR H H 7.017 0.020 1 471 41 55 THR HA H 4.347 0.020 1 472 41 55 THR HB H 4.577 0.020 1 473 41 55 THR HG2 H 1.120 0.020 1 474 41 55 THR C C 174.510 0.400 1 475 41 55 THR CA C 60.098 0.400 1 476 41 55 THR CB C 68.800 0.400 1 477 41 55 THR CG2 C 21.603 0.400 1 478 41 55 THR N N 100.284 0.400 1 479 42 56 THR H H 7.192 0.020 1 480 42 56 THR HA H 4.123 0.020 1 481 42 56 THR HB H 3.958 0.020 1 482 42 56 THR HG2 H 1.315 0.020 1 483 42 56 THR C C 174.124 0.400 1 484 42 56 THR CA C 63.169 0.400 1 485 42 56 THR CB C 69.692 0.400 1 486 42 56 THR CG2 C 22.323 0.400 1 487 42 56 THR N N 120.337 0.400 1 488 43 57 HIS H H 8.793 0.020 1 489 43 57 HIS HA H 4.421 0.020 1 490 43 57 HIS HB2 H 3.186 0.020 2 491 43 57 HIS HB3 H 3.074 0.020 2 492 43 57 HIS HD2 H 6.921 0.020 1 493 43 57 HIS HE1 H 8.067 0.020 1 494 43 57 HIS C C 178.416 0.400 1 495 43 57 HIS CA C 57.366 0.400 1 496 43 57 HIS CB C 30.155 0.400 1 497 43 57 HIS CD2 C 118.124 0.400 1 498 43 57 HIS CE1 C 137.599 0.400 1 499 43 57 HIS N N 125.929 0.400 1 500 44 58 LEU H H 9.358 0.020 1 501 44 58 LEU HA H 3.993 0.020 1 502 44 58 LEU HB2 H 1.718 0.020 2 503 44 58 LEU HB3 H 1.718 0.020 2 504 44 58 LEU HG H 1.661 0.020 1 505 44 58 LEU HD1 H 0.673 0.020 2 506 44 58 LEU HD2 H 0.673 0.020 2 507 44 58 LEU C C 177.051 0.400 1 508 44 58 LEU CA C 58.790 0.400 1 509 44 58 LEU CB C 41.240 0.400 1 510 44 58 LEU CG C 26.151 0.400 1 511 44 58 LEU CD1 C 23.900 0.400 1 512 44 58 LEU CD2 C 23.900 0.400 1 513 44 58 LEU N N 124.811 0.400 1 514 45 59 LYS H H 8.556 0.020 1 515 45 59 LYS HA H 3.594 0.020 1 516 45 59 LYS HB2 H 1.983 0.020 2 517 45 59 LYS HB3 H 1.516 0.020 2 518 45 59 LYS HG2 H 1.171 0.020 2 519 45 59 LYS HG3 H 1.288 0.020 2 520 45 59 LYS HD2 H 1.539 0.020 2 521 45 59 LYS HD3 H 1.539 0.020 2 522 45 59 LYS HE2 H 2.894 0.020 2 523 45 59 LYS HE3 H 2.894 0.020 2 524 45 59 LYS C C 176.847 0.400 1 525 45 59 LYS CA C 60.662 0.400 1 526 45 59 LYS CB C 33.389 0.400 1 527 45 59 LYS CG C 24.730 0.400 1 528 45 59 LYS CD C 29.804 0.400 1 529 45 59 LYS CE C 42.162 0.400 1 530 45 59 LYS N N 121.444 0.400 1 531 46 60 LYS H H 7.533 0.020 1 532 46 60 LYS HA H 4.097 0.020 1 533 46 60 LYS HB2 H 1.829 0.020 2 534 46 60 LYS HB3 H 1.829 0.020 2 535 46 60 LYS HG2 H 1.413 0.020 2 536 46 60 LYS HG3 H 1.413 0.020 2 537 46 60 LYS HD2 H 1.691 0.020 2 538 46 60 LYS HD3 H 1.691 0.020 2 539 46 60 LYS HE2 H 2.980 0.020 2 540 46 60 LYS HE3 H 2.980 0.020 2 541 46 60 LYS C C 178.974 0.400 1 542 46 60 LYS CA C 58.615 0.400 1 543 46 60 LYS CB C 31.643 0.400 1 544 46 60 LYS CG C 24.498 0.400 1 545 46 60 LYS CD C 29.118 0.400 1 546 46 60 LYS CE C 42.048 0.400 1 547 46 60 LYS N N 114.046 0.400 1 548 47 61 LEU H H 6.750 0.020 1 549 47 61 LEU HA H 3.670 0.020 1 550 47 61 LEU HB2 H 1.470 0.020 2 551 47 61 LEU HB3 H 1.308 0.020 2 552 47 61 LEU HG H 0.297 0.020 1 553 47 61 LEU HD1 H 0.640 0.020 2 554 47 61 LEU HD2 H 0.211 0.020 2 555 47 61 LEU C C 177.597 0.400 1 556 47 61 LEU CA C 58.514 0.400 1 557 47 61 LEU CB C 41.870 0.400 1 558 47 61 LEU CG C 26.722 0.400 1 559 47 61 LEU CD1 C 26.722 0.400 1 560 47 61 LEU CD2 C 24.208 0.400 1 561 47 61 LEU N N 121.871 0.400 1 562 48 62 LYS H H 7.560 0.020 1 563 48 62 LYS HA H 3.092 0.020 1 564 48 62 LYS HB2 H 1.696 0.020 2 565 48 62 LYS HB3 H 1.696 0.020 2 566 48 62 LYS HG2 H 1.320 0.020 2 567 48 62 LYS HG3 H 1.320 0.020 2 568 48 62 LYS HD2 H 1.391 0.020 2 569 48 62 LYS HD3 H 1.391 0.020 2 570 48 62 LYS HE2 H 2.424 0.020 2 571 48 62 LYS HE3 H 2.424 0.020 2 572 48 62 LYS C C 178.704 0.400 1 573 48 62 LYS CA C 59.679 0.400 1 574 48 62 LYS CB C 32.411 0.400 1 575 48 62 LYS CG C 22.956 0.400 1 576 48 62 LYS CD C 30.371 0.400 1 577 48 62 LYS CE C 42.378 0.400 1 578 48 62 LYS N N 118.245 0.400 1 579 49 63 GLU H H 8.508 0.020 1 580 49 63 GLU HA H 3.983 0.020 1 581 49 63 GLU HB2 H 1.961 0.020 2 582 49 63 GLU HB3 H 1.961 0.020 2 583 49 63 GLU HG2 H 2.459 0.020 2 584 49 63 GLU HG3 H 2.232 0.020 2 585 49 63 GLU C C 179.453 0.400 1 586 49 63 GLU CA C 59.627 0.400 1 587 49 63 GLU CB C 30.120 0.400 1 588 49 63 GLU CG C 36.882 0.400 1 589 49 63 GLU N N 118.084 0.400 1 590 50 64 SER H H 7.973 0.020 1 591 50 64 SER HA H 4.270 0.020 1 592 50 64 SER HB2 H 4.019 0.020 2 593 50 64 SER HB3 H 4.019 0.020 2 594 50 64 SER C C 177.168 0.400 1 595 50 64 SER CA C 61.947 0.400 1 596 50 64 SER CB C 63.258 0.400 1 597 50 64 SER N N 115.652 0.400 1 598 51 65 TYR H H 8.840 0.020 1 599 51 65 TYR HA H 4.029 0.020 1 600 51 65 TYR HB2 H 2.990 0.020 2 601 51 65 TYR HB3 H 3.363 0.020 2 602 51 65 TYR HD1 H 7.072 0.020 1 603 51 65 TYR HD2 H 7.072 0.020 1 604 51 65 TYR HE1 H 6.660 0.020 1 605 51 65 TYR HE2 H 6.771 0.020 1 606 51 65 TYR C C 177.378 0.400 1 607 51 65 TYR CA C 63.608 0.400 1 608 51 65 TYR CB C 38.618 0.400 1 609 51 65 TYR CD1 C 133.206 0.400 1 610 51 65 TYR CD2 C 132.344 0.400 1 611 51 65 TYR CE1 C 118.274 0.400 1 612 51 65 TYR CE2 C 118.245 0.400 1 613 51 65 TYR N N 122.631 0.400 1 614 52 66 CYS H H 8.681 0.020 1 615 52 66 CYS HA H 3.922 0.020 1 616 52 66 CYS HB2 H 3.437 0.020 2 617 52 66 CYS HB3 H 3.041 0.020 2 618 52 66 CYS C C 177.182 0.400 1 619 52 66 CYS CA C 65.101 0.400 1 620 52 66 CYS CB C 26.141 0.400 1 621 52 66 CYS N N 117.404 0.400 1 622 53 67 GLN H H 8.322 0.020 1 623 53 67 GLN HA H 4.119 0.020 1 624 53 67 GLN HB2 H 2.228 0.020 2 625 53 67 GLN HB3 H 2.228 0.020 2 626 53 67 GLN HG2 H 2.537 0.020 2 627 53 67 GLN HG3 H 2.398 0.020 2 628 53 67 GLN HE21 H 7.483 0.020 2 629 53 67 GLN HE22 H 6.889 0.020 2 630 53 67 GLN C C 179.105 0.400 1 631 53 67 GLN CA C 58.973 0.400 1 632 53 67 GLN CB C 28.211 0.400 1 633 53 67 GLN CG C 33.950 0.400 1 634 53 67 GLN N N 119.198 0.400 1 635 53 67 GLN NE2 N 111.600 0.400 1 636 54 68 ARG H H 8.015 0.020 1 637 54 68 ARG HA H 4.028 0.020 1 638 54 68 ARG HB2 H 1.969 0.020 2 639 54 68 ARG HB3 H 1.969 0.020 2 640 54 68 ARG HG2 H 1.725 0.020 2 641 54 68 ARG HG3 H 1.725 0.020 2 642 54 68 ARG HD2 H 3.130 0.020 2 643 54 68 ARG HD3 H 3.130 0.020 2 644 54 68 ARG C C 178.296 0.400 1 645 54 68 ARG CA C 58.552 0.400 1 646 54 68 ARG CB C 29.669 0.400 1 647 54 68 ARG CG C 27.152 0.400 1 648 54 68 ARG CD C 42.350 0.400 1 649 54 68 ARG N N 120.136 0.400 1 650 55 69 GLN H H 7.813 0.020 1 651 55 69 GLN HA H 4.261 0.020 1 652 55 69 GLN HB2 H 1.631 0.020 2 653 55 69 GLN HB3 H 1.631 0.020 2 654 55 69 GLN HG2 H 2.121 0.020 2 655 55 69 GLN HG3 H 2.121 0.020 2 656 55 69 GLN HE21 H 6.865 0.020 2 657 55 69 GLN HE22 H 7.567 0.020 2 658 55 69 GLN C C 176.410 0.400 1 659 55 69 GLN CA C 55.119 0.400 1 660 55 69 GLN CB C 29.424 0.400 1 661 55 69 GLN CG C 32.859 0.400 1 662 55 69 GLN N N 114.150 0.400 1 663 55 69 GLN NE2 N 112.699 0.400 1 664 56 70 GLY H H 7.938 0.020 1 665 56 70 GLY HA2 H 3.920 0.020 2 666 56 70 GLY HA3 H 3.920 0.020 2 667 56 70 GLY C C 174.905 0.400 1 668 56 70 GLY CA C 46.658 0.400 1 669 56 70 GLY N N 109.740 0.400 1 670 57 71 VAL H H 7.655 0.020 1 671 57 71 VAL HA H 4.951 0.020 1 672 57 71 VAL HB H 2.200 0.020 1 673 57 71 VAL HG1 H 0.859 0.020 2 674 57 71 VAL HG2 H 0.766 0.020 2 675 57 71 VAL CA C 57.534 0.400 1 676 57 71 VAL CB C 32.697 0.400 1 677 57 71 VAL CG1 C 21.251 0.400 1 678 57 71 VAL CG2 C 18.728 0.400 1 679 57 71 VAL N N 111.990 0.400 1 680 58 72 PRO HA H 4.533 0.020 1 681 58 72 PRO HB2 H 2.401 0.020 2 682 58 72 PRO HB3 H 2.401 0.020 2 683 58 72 PRO HG2 H 2.097 0.020 2 684 58 72 PRO HG3 H 2.097 0.020 2 685 58 72 PRO HD2 H 3.618 0.020 2 686 58 72 PRO HD3 H 3.618 0.020 2 687 58 72 PRO C C 179.169 0.400 1 688 58 72 PRO CA C 62.187 0.400 1 689 58 72 PRO CB C 32.543 0.400 1 690 58 72 PRO CG C 27.906 0.400 1 691 58 72 PRO CD C 50.819 0.400 1 692 59 73 MET H H 9.006 0.020 1 693 59 73 MET HA H 4.709 0.020 1 694 59 73 MET HB2 H 2.112 0.020 2 695 59 73 MET HB3 H 2.112 0.020 2 696 59 73 MET HG2 H 2.701 0.020 2 697 59 73 MET HG3 H 2.701 0.020 2 698 59 73 MET HE H 2.091 0.020 1 699 59 73 MET C C 177.459 0.400 1 700 59 73 MET CA C 58.264 0.400 1 701 59 73 MET CB C 32.795 0.400 1 702 59 73 MET CG C 32.380 0.400 1 703 59 73 MET CE C 17.583 0.400 1 704 59 73 MET N N 124.518 0.400 1 705 60 74 ASN H H 8.430 0.020 1 706 60 74 ASN HA H 4.683 0.020 1 707 60 74 ASN HB2 H 2.858 0.020 2 708 60 74 ASN HB3 H 3.050 0.020 2 709 60 74 ASN HD21 H 6.842 0.020 2 710 60 74 ASN HD22 H 7.599 0.020 2 711 60 74 ASN C C 175.674 0.400 1 712 60 74 ASN CA C 53.935 0.400 1 713 60 74 ASN CB C 37.204 0.400 1 714 60 74 ASN N N 113.180 0.400 1 715 60 74 ASN ND2 N 111.595 0.400 1 716 61 75 SER H H 7.937 0.020 1 717 61 75 SER HA H 4.510 0.020 1 718 61 75 SER HB2 H 3.818 0.020 2 719 61 75 SER HB3 H 4.137 0.020 2 720 61 75 SER C C 173.453 0.400 1 721 61 75 SER CA C 59.609 0.400 1 722 61 75 SER CB C 64.798 0.400 1 723 61 75 SER N N 113.082 0.400 1 724 62 76 LEU H H 7.271 0.020 1 725 62 76 LEU HA H 5.119 0.020 1 726 62 76 LEU HB2 H 1.536 0.020 2 727 62 76 LEU HB3 H 0.775 0.020 2 728 62 76 LEU HG H 0.908 0.020 1 729 62 76 LEU HD1 H 0.695 0.020 2 730 62 76 LEU HD2 H 0.695 0.020 2 731 62 76 LEU C C 175.588 0.400 1 732 62 76 LEU CA C 53.553 0.400 1 733 62 76 LEU CB C 46.278 0.400 1 734 62 76 LEU CG C 27.060 0.400 1 735 62 76 LEU CD1 C 22.822 0.400 1 736 62 76 LEU CD2 C 22.822 0.400 1 737 62 76 LEU N N 120.955 0.400 1 738 63 77 ARG H H 8.998 0.020 1 739 63 77 ARG HA H 4.678 0.020 1 740 63 77 ARG HB2 H 1.613 0.020 2 741 63 77 ARG HB3 H 1.613 0.020 2 742 63 77 ARG HG2 H 1.457 0.020 2 743 63 77 ARG HG3 H 1.457 0.020 2 744 63 77 ARG HD2 H 2.969 0.020 2 745 63 77 ARG HD3 H 2.969 0.020 2 746 63 77 ARG HE H 7.190 0.020 1 747 63 77 ARG C C 172.840 0.400 1 748 63 77 ARG CA C 54.488 0.400 1 749 63 77 ARG CB C 33.111 0.400 1 750 63 77 ARG CG C 26.758 0.400 1 751 63 77 ARG CD C 43.667 0.400 1 752 63 77 ARG N N 120.137 0.400 1 753 63 77 ARG NE N 83.697 0.400 1 754 64 78 PHE H H 8.929 0.020 1 755 64 78 PHE HA H 4.970 0.020 1 756 64 78 PHE HB2 H 2.440 0.020 2 757 64 78 PHE HB3 H 2.919 0.020 2 758 64 78 PHE HD1 H 7.289 0.020 1 759 64 78 PHE HD2 H 7.289 0.020 1 760 64 78 PHE HE1 H 7.312 0.020 1 761 64 78 PHE HE2 H 7.332 0.020 1 762 64 78 PHE C C 174.151 0.400 1 763 64 78 PHE CA C 56.347 0.400 1 764 64 78 PHE CB C 40.762 0.400 1 765 64 78 PHE CD1 C 130.997 0.400 1 766 64 78 PHE CD2 C 130.997 0.400 1 767 64 78 PHE CE1 C 130.666 0.400 1 768 64 78 PHE CE2 C 130.666 0.400 1 769 64 78 PHE N N 122.524 0.400 1 770 65 79 LEU H H 9.745 0.020 1 771 65 79 LEU HA H 5.298 0.020 1 772 65 79 LEU HB2 H 1.859 0.020 2 773 65 79 LEU HB3 H 1.287 0.020 2 774 65 79 LEU HG H 1.466 0.020 1 775 65 79 LEU HD1 H 0.708 0.020 2 776 65 79 LEU HD2 H 0.610 0.020 2 777 65 79 LEU C C 175.900 0.400 1 778 65 79 LEU CA C 53.705 0.400 1 779 65 79 LEU CB C 46.392 0.400 1 780 65 79 LEU CG C 28.170 0.400 1 781 65 79 LEU CD1 C 25.425 0.400 1 782 65 79 LEU CD2 C 24.033 0.400 1 783 65 79 LEU N N 124.227 0.400 1 784 66 80 PHE H H 8.975 0.020 1 785 66 80 PHE HA H 5.211 0.020 1 786 66 80 PHE HB2 H 2.946 0.020 2 787 66 80 PHE HB3 H 2.726 0.020 2 788 66 80 PHE HD1 H 7.379 0.020 1 789 66 80 PHE HD2 H 7.379 0.020 1 790 66 80 PHE HE1 H 7.333 0.020 1 791 66 80 PHE HE2 H 7.333 0.020 1 792 66 80 PHE C C 175.014 0.400 1 793 66 80 PHE CA C 56.236 0.400 1 794 66 80 PHE CB C 41.700 0.400 1 795 66 80 PHE CD1 C 132.014 0.400 1 796 66 80 PHE CD2 C 132.014 0.400 1 797 66 80 PHE CE1 C 131.954 0.400 1 798 66 80 PHE CE2 C 131.954 0.400 1 799 66 80 PHE N N 119.386 0.400 1 800 67 81 GLU H H 9.390 0.020 1 801 67 81 GLU HA H 3.555 0.020 1 802 67 81 GLU HB2 H 1.311 0.020 2 803 67 81 GLU HB3 H 1.808 0.020 2 804 67 81 GLU HG2 H 1.154 0.020 2 805 67 81 GLU HG3 H 1.363 0.020 2 806 67 81 GLU C C 176.772 0.400 1 807 67 81 GLU CA C 56.723 0.400 1 808 67 81 GLU CB C 26.897 0.400 1 809 67 81 GLU CG C 35.108 0.400 1 810 67 81 GLU N N 129.172 0.400 1 811 68 82 GLY H H 8.864 0.020 1 812 68 82 GLY HA2 H 4.093 0.020 2 813 68 82 GLY HA3 H 3.456 0.020 2 814 68 82 GLY C C 173.651 0.400 1 815 68 82 GLY CA C 45.520 0.400 1 816 68 82 GLY N N 103.266 0.400 1 817 69 83 GLN H H 8.002 0.020 1 818 69 83 GLN HA H 4.599 0.020 1 819 69 83 GLN HB2 H 2.184 0.020 2 820 69 83 GLN HB3 H 2.140 0.020 2 821 69 83 GLN HG2 H 2.344 0.020 2 822 69 83 GLN HG3 H 2.344 0.020 2 823 69 83 GLN HE21 H 7.557 0.020 2 824 69 83 GLN HE22 H 7.005 0.020 2 825 69 83 GLN C C 175.207 0.400 1 826 69 83 GLN CA C 53.776 0.400 1 827 69 83 GLN CB C 30.660 0.400 1 828 69 83 GLN CG C 33.573 0.400 1 829 69 83 GLN N N 120.732 0.400 1 830 69 83 GLN NE2 N 112.267 0.400 1 831 70 84 ARG H H 8.830 0.020 1 832 70 84 ARG HA H 4.405 0.020 1 833 70 84 ARG HB2 H 1.776 0.020 2 834 70 84 ARG HB3 H 1.776 0.020 2 835 70 84 ARG HG2 H 1.447 0.020 2 836 70 84 ARG HG3 H 1.447 0.020 2 837 70 84 ARG HD2 H 3.193 0.020 2 838 70 84 ARG HD3 H 3.193 0.020 2 839 70 84 ARG C C 177.003 0.400 1 840 70 84 ARG CA C 57.305 0.400 1 841 70 84 ARG CB C 30.511 0.400 1 842 70 84 ARG CG C 28.333 0.400 1 843 70 84 ARG CD C 43.410 0.400 1 844 70 84 ARG N N 125.088 0.400 1 845 71 85 ILE H H 9.026 0.020 1 846 71 85 ILE HA H 4.487 0.020 1 847 71 85 ILE HB H 1.577 0.020 1 848 71 85 ILE HG12 H 1.889 0.020 2 849 71 85 ILE HG13 H 1.889 0.020 2 850 71 85 ILE HG2 H 0.826 0.020 1 851 71 85 ILE HD1 H 0.720 0.020 1 852 71 85 ILE C C 176.149 0.400 1 853 71 85 ILE CA C 61.337 0.400 1 854 71 85 ILE CB C 39.092 0.400 1 855 71 85 ILE CG1 C 27.620 0.400 1 856 71 85 ILE CG2 C 19.033 0.400 1 857 71 85 ILE CD1 C 15.464 0.400 1 858 71 85 ILE N N 126.929 0.400 1 859 72 86 ALA H H 10.916 0.020 1 860 72 86 ALA HA H 4.341 0.020 1 861 72 86 ALA HB H 0.849 0.020 1 862 72 86 ALA C C 177.972 0.400 1 863 72 86 ALA CA C 50.774 0.400 1 864 72 86 ALA CB C 18.407 0.400 1 865 72 86 ALA N N 139.301 0.400 1 866 73 87 ASP H H 8.774 0.020 1 867 73 87 ASP HA H 3.832 0.020 1 868 73 87 ASP HB2 H 2.550 0.020 2 869 73 87 ASP HB3 H 2.550 0.020 2 870 73 87 ASP C C 176.115 0.400 1 871 73 87 ASP CA C 57.059 0.400 1 872 73 87 ASP CB C 40.032 0.400 1 873 73 87 ASP N N 120.491 0.400 1 874 74 88 ASN H H 7.752 0.020 1 875 74 88 ASN HA H 4.255 0.020 1 876 74 88 ASN HB2 H 2.650 0.020 2 877 74 88 ASN HB3 H 2.518 0.020 2 878 74 88 ASN HD21 H 7.578 0.020 2 879 74 88 ASN HD22 H 6.700 0.020 2 880 74 88 ASN C C 176.049 0.400 1 881 74 88 ASN CA C 52.073 0.400 1 882 74 88 ASN CB C 37.447 0.400 1 883 74 88 ASN N N 109.528 0.400 1 884 74 88 ASN ND2 N 112.041 0.400 1 885 75 89 HIS H H 7.156 0.020 1 886 75 89 HIS HA H 4.918 0.020 1 887 75 89 HIS HB2 H 3.330 0.020 2 888 75 89 HIS HB3 H 2.812 0.020 2 889 75 89 HIS HD2 H 7.137 0.020 1 890 75 89 HIS HE1 H 7.804 0.020 1 891 75 89 HIS C C 175.675 0.400 1 892 75 89 HIS CA C 56.606 0.400 1 893 75 89 HIS CB C 33.575 0.400 1 894 75 89 HIS CD2 C 116.330 0.400 1 895 75 89 HIS CE1 C 138.721 0.400 1 896 75 89 HIS N N 119.831 0.400 1 897 76 90 THR H H 7.317 0.020 1 898 76 90 THR HA H 5.249 0.020 1 899 76 90 THR HB H 4.478 0.020 1 900 76 90 THR HG2 H 1.004 0.020 1 901 76 90 THR CA C 57.577 0.400 1 902 76 90 THR CB C 70.003 0.400 1 903 76 90 THR CG2 C 21.490 0.400 1 904 76 90 THR N N 108.333 0.400 1 905 77 91 PRO HA H 4.246 0.020 1 906 77 91 PRO HB2 H 2.110 0.020 2 907 77 91 PRO HB3 H 2.110 0.020 2 908 77 91 PRO HG2 H 2.176 0.020 2 909 77 91 PRO HG3 H 2.176 0.020 2 910 77 91 PRO HD2 H 3.834 0.020 2 911 77 91 PRO HD3 H 3.834 0.020 2 912 77 91 PRO C C 178.454 0.400 1 913 77 91 PRO CA C 65.706 0.400 1 914 77 91 PRO CB C 32.479 0.400 1 915 77 91 PRO CG C 28.213 0.400 1 916 77 91 PRO CD C 50.884 0.400 1 917 78 92 LYS H H 8.096 0.020 1 918 78 92 LYS HA H 3.966 0.020 1 919 78 92 LYS HB2 H 1.734 0.020 2 920 78 92 LYS HB3 H 1.613 0.020 2 921 78 92 LYS HG2 H 1.342 0.020 2 922 78 92 LYS HG3 H 1.342 0.020 2 923 78 92 LYS HD2 H 1.581 0.020 2 924 78 92 LYS HD3 H 1.581 0.020 2 925 78 92 LYS HE2 H 2.892 0.020 2 926 78 92 LYS HE3 H 2.892 0.020 2 927 78 92 LYS C C 179.328 0.400 1 928 78 92 LYS CA C 59.012 0.400 1 929 78 92 LYS CB C 32.845 0.400 1 930 78 92 LYS CG C 24.293 0.400 1 931 78 92 LYS CD C 29.290 0.400 1 932 78 92 LYS CE C 42.055 0.400 1 933 78 92 LYS N N 115.363 0.400 1 934 79 93 GLU H H 7.983 0.020 1 935 79 93 GLU HA H 3.967 0.020 1 936 79 93 GLU HB2 H 2.214 0.020 2 937 79 93 GLU HB3 H 2.035 0.020 2 938 79 93 GLU HG2 H 2.273 0.020 2 939 79 93 GLU HG3 H 2.273 0.020 2 940 79 93 GLU C C 178.580 0.400 1 941 79 93 GLU CA C 58.790 0.400 1 942 79 93 GLU CB C 30.290 0.400 1 943 79 93 GLU CG C 36.108 0.400 1 944 79 93 GLU N N 120.840 0.400 1 945 80 94 LEU H H 7.493 0.020 1 946 80 94 LEU HA H 4.232 0.020 1 947 80 94 LEU HB2 H 1.508 0.020 2 948 80 94 LEU HB3 H 1.508 0.020 2 949 80 94 LEU HG H 1.400 0.020 1 950 80 94 LEU HD1 H 0.564 0.020 2 951 80 94 LEU HD2 H 0.295 0.020 2 952 80 94 LEU C C 176.611 0.400 1 953 80 94 LEU CA C 54.613 0.400 1 954 80 94 LEU CB C 42.562 0.400 1 955 80 94 LEU CG C 27.128 0.400 1 956 80 94 LEU CD1 C 25.978 0.400 1 957 80 94 LEU CD2 C 20.820 0.400 1 958 80 94 LEU N N 115.092 0.400 1 959 81 95 GLY H H 7.653 0.020 1 960 81 95 GLY HA2 H 3.902 0.020 2 961 81 95 GLY HA3 H 3.902 0.020 2 962 81 95 GLY C C 175.403 0.400 1 963 81 95 GLY CA C 46.622 0.400 1 964 81 95 GLY N N 108.027 0.400 1 965 82 96 MET H H 7.636 0.020 1 966 82 96 MET HA H 4.195 0.020 1 967 82 96 MET HB2 H 1.714 0.020 2 968 82 96 MET HB3 H 1.714 0.020 2 969 82 96 MET HG2 H 1.935 0.020 2 970 82 96 MET HG3 H 1.935 0.020 2 971 82 96 MET HE H 1.906 0.020 1 972 82 96 MET C C 174.481 0.400 1 973 82 96 MET CA C 57.019 0.400 1 974 82 96 MET CB C 34.089 0.400 1 975 82 96 MET CG C 33.436 0.400 1 976 82 96 MET CE C 15.773 0.400 1 977 82 96 MET N N 117.621 0.400 1 978 83 97 GLU H H 9.306 0.020 1 979 83 97 GLU HA H 4.467 0.020 1 980 83 97 GLU HB2 H 2.067 0.020 2 981 83 97 GLU HB3 H 1.786 0.020 2 982 83 97 GLU HG2 H 2.213 0.020 2 983 83 97 GLU HG3 H 2.213 0.020 2 984 83 97 GLU C C 174.297 0.400 1 985 83 97 GLU CA C 53.875 0.400 1 986 83 97 GLU CB C 33.937 0.400 1 987 83 97 GLU CG C 36.073 0.400 1 988 83 97 GLU N N 120.894 0.400 1 989 84 98 GLU H H 8.346 0.020 1 990 84 98 GLU HA H 4.226 0.020 1 991 84 98 GLU HB2 H 2.095 0.020 2 992 84 98 GLU HB3 H 1.927 0.020 2 993 84 98 GLU HG2 H 2.249 0.020 2 994 84 98 GLU HG3 H 2.249 0.020 2 995 84 98 GLU C C 177.530 0.400 1 996 84 98 GLU CA C 58.566 0.400 1 997 84 98 GLU CB C 29.993 0.400 1 998 84 98 GLU CG C 36.288 0.400 1 999 84 98 GLU N N 119.063 0.400 1 1000 85 99 GLU H H 9.366 0.020 1 1001 85 99 GLU HA H 3.688 0.020 1 1002 85 99 GLU HB2 H 2.349 0.020 2 1003 85 99 GLU HB3 H 2.349 0.020 2 1004 85 99 GLU HG2 H 2.399 0.020 2 1005 85 99 GLU HG3 H 2.399 0.020 2 1006 85 99 GLU C C 175.047 0.400 1 1007 85 99 GLU CA C 58.846 0.400 1 1008 85 99 GLU CB C 26.588 0.400 1 1009 85 99 GLU CG C 37.181 0.400 1 1010 85 99 GLU N N 118.853 0.400 1 1011 86 100 ASP H H 8.162 0.020 1 1012 86 100 ASP HA H 4.890 0.020 1 1013 86 100 ASP HB2 H 2.749 0.020 2 1014 86 100 ASP HB3 H 2.965 0.020 2 1015 86 100 ASP C C 174.417 0.400 1 1016 86 100 ASP CA C 55.822 0.400 1 1017 86 100 ASP CB C 41.926 0.400 1 1018 86 100 ASP N N 120.217 0.400 1 1019 87 101 VAL H H 8.200 0.020 1 1020 87 101 VAL HA H 4.934 0.020 1 1021 87 101 VAL HB H 2.008 0.020 1 1022 87 101 VAL HG1 H 1.056 0.020 2 1023 87 101 VAL HG2 H 1.056 0.020 2 1024 87 101 VAL C C 176.064 0.400 1 1025 87 101 VAL CA C 61.311 0.400 1 1026 87 101 VAL CB C 35.067 0.400 1 1027 87 101 VAL CG1 C 22.270 0.400 1 1028 87 101 VAL CG2 C 22.270 0.400 1 1029 87 101 VAL N N 116.652 0.400 1 1030 88 102 ILE H H 9.163 0.020 1 1031 88 102 ILE HA H 4.846 0.020 1 1032 88 102 ILE HB H 1.740 0.020 1 1033 88 102 ILE HG12 H 0.894 0.020 2 1034 88 102 ILE HG13 H 0.894 0.020 2 1035 88 102 ILE HG2 H 0.911 0.020 1 1036 88 102 ILE HD1 H 0.653 0.020 1 1037 88 102 ILE C C 174.967 0.400 1 1038 88 102 ILE CA C 59.573 0.400 1 1039 88 102 ILE CB C 41.007 0.400 1 1040 88 102 ILE CG1 C 27.755 0.400 1 1041 88 102 ILE CG2 C 18.001 0.400 1 1042 88 102 ILE CD1 C 14.888 0.400 1 1043 88 102 ILE N N 127.363 0.400 1 1044 89 103 GLU H H 8.863 0.020 1 1045 89 103 GLU HA H 4.829 0.020 1 1046 89 103 GLU HB2 H 1.974 0.020 2 1047 89 103 GLU HB3 H 1.974 0.020 2 1048 89 103 GLU HG2 H 2.304 0.020 2 1049 89 103 GLU HG3 H 2.109 0.020 2 1050 89 103 GLU C C 175.256 0.400 1 1051 89 103 GLU CA C 54.928 0.400 1 1052 89 103 GLU CB C 33.359 0.400 1 1053 89 103 GLU CG C 36.636 0.400 1 1054 89 103 GLU N N 125.857 0.400 1 1055 90 104 VAL H H 7.777 0.020 1 1056 90 104 VAL HA H 4.827 0.020 1 1057 90 104 VAL HB H 1.270 0.020 1 1058 90 104 VAL HG1 H 0.190 0.020 2 1059 90 104 VAL HG2 H 0.011 0.020 2 1060 90 104 VAL C C 174.870 0.400 1 1061 90 104 VAL CA C 59.412 0.400 1 1062 90 104 VAL CB C 34.004 0.400 1 1063 90 104 VAL CG1 C 21.891 0.400 1 1064 90 104 VAL CG2 C 22.230 0.400 1 1065 90 104 VAL N N 119.744 0.400 1 1066 91 105 TYR H H 8.550 0.020 1 1067 91 105 TYR HA H 4.661 0.020 1 1068 91 105 TYR HB2 H 2.337 0.020 2 1069 91 105 TYR HB3 H 3.029 0.020 2 1070 91 105 TYR HD1 H 6.900 0.020 1 1071 91 105 TYR HD2 H 6.900 0.020 1 1072 91 105 TYR HE1 H 6.679 0.020 1 1073 91 105 TYR HE2 H 6.679 0.020 1 1074 91 105 TYR C C 174.588 0.400 1 1075 91 105 TYR CA C 55.816 0.400 1 1076 91 105 TYR CB C 42.641 0.400 1 1077 91 105 TYR CD1 C 132.894 0.400 1 1078 91 105 TYR CD2 C 132.894 0.400 1 1079 91 105 TYR CE1 C 118.494 0.400 1 1080 91 105 TYR CE2 C 118.494 0.400 1 1081 91 105 TYR N N 124.231 0.400 1 1082 92 106 GLN H H 8.732 0.020 1 1083 92 106 GLN HA H 4.539 0.020 1 1084 92 106 GLN HB2 H 1.996 0.020 2 1085 92 106 GLN HB3 H 2.136 0.020 2 1086 92 106 GLN HG2 H 2.438 0.020 2 1087 92 106 GLN HG3 H 2.438 0.020 2 1088 92 106 GLN HE21 H 6.866 0.020 2 1089 92 106 GLN HE22 H 7.566 0.020 2 1090 92 106 GLN C C 176.679 0.400 1 1091 92 106 GLN CA C 56.135 0.400 1 1092 92 106 GLN CB C 29.342 0.400 1 1093 92 106 GLN CG C 34.102 0.400 1 1094 92 106 GLN N N 120.779 0.400 1 1095 92 106 GLN NE2 N 113.163 0.400 1 1096 93 107 GLU H H 8.425 0.020 1 1097 93 107 GLU HA H 4.374 0.020 1 1098 93 107 GLU HB2 H 1.893 0.020 2 1099 93 107 GLU HB3 H 1.666 0.020 2 1100 93 107 GLU HG2 H 2.055 0.020 2 1101 93 107 GLU HG3 H 2.055 0.020 2 1102 93 107 GLU C C 176.241 0.400 1 1103 93 107 GLU CA C 56.111 0.400 1 1104 93 107 GLU CB C 30.517 0.400 1 1105 93 107 GLU CG C 35.388 0.400 1 1106 93 107 GLU N N 125.131 0.400 1 1107 94 108 GLN H H 8.787 0.020 1 1108 94 108 GLN HA H 4.449 0.020 1 1109 94 108 GLN HB2 H 2.118 0.020 2 1110 94 108 GLN HB3 H 2.009 0.020 2 1111 94 108 GLN HG2 H 2.320 0.020 2 1112 94 108 GLN HG3 H 2.320 0.020 2 1113 94 108 GLN HE21 H 6.825 0.020 2 1114 94 108 GLN HE22 H 6.463 0.020 2 1115 94 108 GLN C C 176.135 0.400 1 1116 94 108 GLN CA C 55.585 0.400 1 1117 94 108 GLN CB C 29.513 0.400 1 1118 94 108 GLN CG C 33.666 0.400 1 1119 94 108 GLN N N 122.914 0.400 1 1120 94 108 GLN NE2 N 109.981 0.400 1 1121 95 109 THR H H 8.398 0.020 1 1122 95 109 THR HA H 4.304 0.020 1 1123 95 109 THR HB H 4.218 0.020 1 1124 95 109 THR HG2 H 1.177 0.020 1 1125 95 109 THR C C 175.135 0.400 1 1126 95 109 THR CA C 61.971 0.400 1 1127 95 109 THR CB C 69.829 0.400 1 1128 95 109 THR CG2 C 21.545 0.400 1 1129 95 109 THR N N 116.092 0.400 1 1130 96 110 GLY H H 8.513 0.020 1 1131 96 110 GLY HA2 H 3.959 0.020 2 1132 96 110 GLY HA3 H 3.959 0.020 2 1133 96 110 GLY C C 173.704 0.400 1 1134 96 110 GLY CA C 45.424 0.400 1 1135 96 110 GLY N N 111.854 0.400 1 1136 97 111 GLY H H 8.035 0.020 1 1137 97 111 GLY HA2 H 3.731 0.020 2 1138 97 111 GLY HA3 H 3.731 0.020 2 1139 97 111 GLY CA C 46.120 0.400 1 1140 97 111 GLY N N 115.355 0.400 1 stop_ save_