data_36000 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF LYS37 ACETYLATED HUMAN SUMO1 ; _BMRB_accession_number 36000 _BMRB_flat_file_name bmr36000.str _Entry_type original _Submission_date 2016-06-05 _Accession_date 2016-06-05 _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" 102 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' 36006 'SOLUTION STRUCTURE OF LYS42 ACETYLATED HUMAN SUMO2' 36007 'SOLUTION STRUCTURE OF LYS33 ACETYLATED HUMAN SUMO2' 36008 'SOLUTION STRUCTURE OF LYS39 ACETYLATED HUMAN SUMO1' 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 ; Lys37 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 IGQDSSEIHFXVKMTTHLKK 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 ALY 52 38 VAL 53 39 LYS 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 K37STOP 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 K37Ac, 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 K37Ac, 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 K37Ac, 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 K37Ac, 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 value 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 8.490 0.020 1 2 1 15 MET HA H 4.548 0.020 1 3 1 15 MET HB2 H 1.983 0.020 2 4 1 15 MET HB3 H 1.983 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 2.055 0.020 1 8 1 15 MET C C 176.778 0.400 1 9 1 15 MET CA C 55.755 0.400 1 10 1 15 MET CB C 32.553 0.400 1 11 1 15 MET CG C 32.267 0.400 1 12 1 15 MET CE C 16.930 0.400 1 13 1 15 MET N N 118.999 0.400 1 14 2 16 SER H H 8.132 0.020 1 15 2 16 SER HA H 4.463 0.020 1 16 2 16 SER HB2 H 3.853 0.020 2 17 2 16 SER HB3 H 3.853 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 116.367 0.400 1 22 3 17 ASP H H 8.358 0.020 1 23 3 17 ASP HA H 4.571 0.020 1 24 3 17 ASP HB2 H 2.675 0.020 2 25 3 17 ASP HB3 H 2.675 0.020 2 26 3 17 ASP C C 176.443 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 8.256 0.020 1 31 4 18 GLN HA H 4.267 0.020 1 32 4 18 GLN HB2 H 2.155 0.020 2 33 4 18 GLN HB3 H 1.969 0.020 2 34 4 18 GLN HG2 H 2.341 0.020 2 35 4 18 GLN HG3 H 2.341 0.020 2 36 4 18 GLN HE21 H 7.539 0.020 2 37 4 18 GLN HE22 H 6.893 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 119.953 0.400 1 43 4 18 GLN NE2 N 112.025 0.400 1 44 5 19 GLU H H 8.298 0.020 1 45 5 19 GLU HA H 4.208 0.020 1 46 5 19 GLU HB2 H 1.964 0.020 2 47 5 19 GLU HB3 H 1.964 0.020 2 48 5 19 GLU HG2 H 2.183 0.020 2 49 5 19 GLU HG3 H 2.183 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 36.415 0.400 1 54 5 19 GLU N N 121.532 0.400 1 55 6 20 ALA H H 8.270 0.020 1 56 6 20 ALA HA H 4.266 0.020 1 57 6 20 ALA HB H 1.324 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 19.120 0.400 1 61 6 20 ALA N N 125.447 0.400 1 62 7 21 LYS H H 8.314 0.020 1 63 7 21 LYS HA H 4.578 0.020 1 64 7 21 LYS HB2 H 1.798 0.020 2 65 7 21 LYS HB3 H 1.690 0.020 2 66 7 21 LYS HG2 H 1.424 0.020 2 67 7 21 LYS HG3 H 1.424 0.020 2 68 7 21 LYS HD2 H 1.651 0.020 2 69 7 21 LYS HD3 H 1.651 0.020 2 70 7 21 LYS HE2 H 2.975 0.020 2 71 7 21 LYS HE3 H 2.975 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 122.398 0.400 1 78 8 22 PRO HA H 4.431 0.020 1 79 8 22 PRO HB2 H 2.281 0.020 1 80 8 22 PRO HB3 H 1.897 0.020 1 81 8 22 PRO HG2 H 1.984 0.020 2 82 8 22 PRO HG3 H 1.984 0.020 2 83 8 22 PRO HD2 H 3.798 0.020 2 84 8 22 PRO HD3 H 3.622 0.020 2 85 8 22 PRO C C 177.021 0.400 1 86 8 22 PRO CA C 63.085 0.400 1 87 8 22 PRO CB C 32.163 0.400 1 88 8 22 PRO CG C 27.357 0.400 1 89 8 22 PRO CD C 50.704 0.400 1 90 9 23 SER H H 8.599 0.020 1 91 9 23 SER HA H 4.484 0.020 1 92 9 23 SER HB2 H 3.865 0.020 2 93 9 23 SER HB3 H 3.865 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 116.863 0.400 1 98 10 24 THR H H 8.247 0.020 1 99 10 24 THR HA H 4.338 0.020 1 100 10 24 THR HB H 4.243 0.020 1 101 10 24 THR HG2 H 1.176 0.020 1 102 10 24 THR C C 176.158 0.400 1 103 10 24 THR CA C 61.947 0.400 1 104 10 24 THR CB C 69.658 0.400 1 105 10 24 THR CG2 C 21.499 0.400 1 106 10 24 THR N N 115.742 0.400 1 107 11 25 GLU H H 8.367 0.020 1 108 11 25 GLU HA H 4.242 0.020 1 109 11 25 GLU HB2 H 1.903 0.020 2 110 11 25 GLU HB3 H 1.903 0.020 2 111 11 25 GLU HG2 H 2.224 0.020 2 112 11 25 GLU HG3 H 2.224 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 122.926 0.400 1 118 12 26 ASP H H 8.406 0.020 1 119 12 26 ASP HA H 4.567 0.020 1 120 12 26 ASP HB2 H 2.589 0.020 2 121 12 26 ASP HB3 H 2.589 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 122.009 0.400 1 126 13 27 LEU H H 8.373 0.020 1 127 13 27 LEU HA H 4.311 0.020 1 128 13 27 LEU HB2 H 1.596 0.020 2 129 13 27 LEU HB3 H 1.678 0.020 2 130 13 27 LEU HG H 1.607 0.020 1 131 13 27 LEU HD1 H 0.874 0.020 2 132 13 27 LEU HD2 H 0.815 0.020 2 133 13 27 LEU C C 178.231 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 25.138 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 8.444 0.020 1 141 14 28 GLY HA2 H 3.897 0.020 2 142 14 28 GLY HA3 H 3.897 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 108.925 0.400 1 146 15 29 ASP H H 8.232 0.020 1 147 15 29 ASP HA H 4.549 0.020 1 148 15 29 ASP HB2 H 2.630 0.020 2 149 15 29 ASP HB3 H 2.630 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 120.460 0.400 1 154 16 30 LYS H H 8.365 0.020 1 155 16 30 LYS HA H 4.274 0.020 1 156 16 30 LYS HB2 H 1.832 0.020 2 157 16 30 LYS HB3 H 1.832 0.020 2 158 16 30 LYS HG2 H 1.545 0.020 2 159 16 30 LYS HG3 H 1.545 0.020 2 160 16 30 LYS HD2 H 1.641 0.020 2 161 16 30 LYS HD3 H 1.641 0.020 2 162 16 30 LYS HE2 H 3.191 0.020 2 163 16 30 LYS HE3 H 3.191 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 121.738 0.400 1 171 17 31 LYS H H 8.372 0.020 1 172 17 31 LYS HA H 4.272 0.020 1 173 17 31 LYS HB2 H 1.789 0.020 2 174 17 31 LYS HB3 H 1.789 0.020 2 175 17 31 LYS HG2 H 1.393 0.020 2 176 17 31 LYS HG3 H 1.393 0.020 2 177 17 31 LYS HD2 H 1.650 0.020 2 178 17 31 LYS HD3 H 1.650 0.020 2 179 17 31 LYS HE2 H 2.974 0.020 2 180 17 31 LYS HE3 H 2.974 0.020 2 181 17 31 LYS C C 176.735 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 122.625 0.400 1 188 18 32 GLU H H 8.512 0.020 1 189 18 32 GLU HA H 4.257 0.020 1 190 18 32 GLU HB2 H 2.000 0.020 2 191 18 32 GLU HB3 H 2.000 0.020 2 192 18 32 GLU HG2 H 2.232 0.020 2 193 18 32 GLU HG3 H 2.232 0.020 2 194 18 32 GLU C C 176.862 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 122.042 0.400 1 199 19 33 GLY H H 8.472 0.020 1 200 19 33 GLY HA2 H 3.922 0.020 2 201 19 33 GLY HA3 H 3.922 0.020 2 202 19 33 GLY C C 173.482 0.400 1 203 19 33 GLY CA C 45.386 0.400 1 204 19 33 GLY N N 109.990 0.400 1 205 20 34 GLU H H 8.213 0.020 1 206 20 34 GLU HA H 4.260 0.020 1 207 20 34 GLU HB2 H 1.889 0.020 2 208 20 34 GLU HB3 H 1.889 0.020 2 209 20 34 GLU HG2 H 2.229 0.020 2 210 20 34 GLU HG3 H 2.229 0.020 2 211 20 34 GLU C C 175.504 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 119.628 0.400 1 216 21 35 TYR H H 8.401 0.020 1 217 21 35 TYR HA H 5.084 0.020 1 218 21 35 TYR HB2 H 2.792 0.020 1 219 21 35 TYR HB3 H 2.569 0.020 1 220 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 175.676 0.400 1 225 21 35 TYR CA C 57.414 0.400 1 226 21 35 TYR CB C 41.718 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 119.449 0.400 1 232 22 36 ILE H H 9.168 0.020 1 233 22 36 ILE HA H 4.781 0.020 1 234 22 36 ILE HB H 1.642 0.020 1 235 22 36 ILE HG12 H 1.339 0.020 1 236 22 36 ILE HG13 H 0.869 0.020 1 237 22 36 ILE HG2 H 0.836 0.020 1 238 22 36 ILE HD1 H 0.474 0.020 1 239 22 36 ILE C C 173.382 0.400 1 240 22 36 ILE CA C 59.417 0.400 1 241 22 36 ILE CB C 42.383 0.400 1 242 22 36 ILE CG1 C 26.244 0.400 1 243 22 36 ILE CG2 C 18.064 0.400 1 244 22 36 ILE CD1 C 14.714 0.400 1 245 22 36 ILE N N 116.811 0.400 1 246 23 37 LYS H H 8.598 0.020 1 247 23 37 LYS HA H 5.294 0.020 1 248 23 37 LYS HB2 H 1.690 0.020 1 249 23 37 LYS HB3 H 1.579 0.020 1 250 23 37 LYS HG2 H 1.157 0.020 2 251 23 37 LYS HG3 H 1.157 0.020 2 252 23 37 LYS HD2 H 1.585 0.020 2 253 23 37 LYS HD3 H 1.585 0.020 2 254 23 37 LYS HE2 H 2.761 0.020 2 255 23 37 LYS HE3 H 2.761 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 123.718 0.400 1 263 24 38 LEU H H 8.945 0.020 1 264 24 38 LEU HA H 4.965 0.020 1 265 24 38 LEU HB2 H 1.438 0.020 1 266 24 38 LEU HB3 H 1.202 0.020 1 267 24 38 LEU HG H 0.622 0.020 1 268 24 38 LEU HD1 H 0.817 0.020 2 269 24 38 LEU HD2 H 0.817 0.020 2 270 24 38 LEU C C 175.919 0.400 1 271 24 38 LEU CA C 52.892 0.400 1 272 24 38 LEU CB C 46.684 0.400 1 273 24 38 LEU CG C 26.611 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 123.843 0.400 1 277 25 39 LYS H H 8.625 0.020 1 278 25 39 LYS HA H 4.692 0.020 1 279 25 39 LYS HB2 H 1.545 0.020 1 280 25 39 LYS HB3 H 1.438 0.020 1 281 25 39 LYS HG2 H 0.932 0.020 1 282 25 39 LYS HG3 H 0.760 0.020 1 283 25 39 LYS HD2 H 1.562 0.020 2 284 25 39 LYS HD3 H 1.562 0.020 2 285 25 39 LYS HE2 H 2.768 0.020 2 286 25 39 LYS HE3 H 2.768 0.020 2 287 25 39 LYS C C 174.096 0.400 1 288 25 39 LYS CA C 55.045 0.400 1 289 25 39 LYS CB C 34.998 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 120.699 0.400 1 294 26 40 VAL H H 9.100 0.020 1 295 26 40 VAL HA H 5.050 0.020 1 296 26 40 VAL HB H 2.221 0.020 1 297 26 40 VAL HG1 H 0.883 0.020 2 298 26 40 VAL HG2 H 0.335 0.020 2 299 26 40 VAL C C 176.206 0.400 1 300 26 40 VAL CA C 61.144 0.400 1 301 26 40 VAL CB C 32.270 0.400 1 302 26 40 VAL CG1 C 22.367 0.400 1 303 26 40 VAL CG2 C 23.102 0.400 1 304 26 40 VAL N N 124.114 0.400 1 305 27 41 ILE H H 9.068 0.020 1 306 27 41 ILE HA H 5.016 0.020 1 307 27 41 ILE HB H 1.746 0.020 1 308 27 41 ILE HG12 H 1.063 0.020 2 309 27 41 ILE HG13 H 1.063 0.020 2 310 27 41 ILE HG2 H 0.944 0.020 1 311 27 41 ILE HD1 H 0.848 0.020 1 312 27 41 ILE C C 175.985 0.400 1 313 27 41 ILE CA C 59.790 0.400 1 314 27 41 ILE CB C 39.820 0.400 1 315 27 41 ILE CG1 C 27.428 0.400 1 316 27 41 ILE CG2 C 17.024 0.400 1 317 27 41 ILE CD1 C 13.419 0.400 1 318 27 41 ILE N N 128.206 0.400 1 319 28 42 GLY H H 8.491 0.020 1 320 28 42 GLY HA2 H 3.703 0.020 2 321 28 42 GLY HA3 H 3.703 0.020 2 322 28 42 GLY C C 175.509 0.400 1 323 28 42 GLY CA C 44.073 0.400 1 324 28 42 GLY N N 113.282 0.400 1 325 29 43 GLN H H 8.762 0.020 1 326 29 43 GLN HA H 4.118 0.020 1 327 29 43 GLN HB2 H 2.063 0.020 1 328 29 43 GLN HB3 H 2.171 0.020 1 329 29 43 GLN HG2 H 2.391 0.020 2 330 29 43 GLN HG3 H 2.391 0.020 2 331 29 43 GLN HE21 H 7.657 0.020 1 332 29 43 GLN HE22 H 7.006 0.020 1 333 29 43 GLN C C 176.003 0.400 1 334 29 43 GLN CA C 57.808 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 120.483 0.400 1 338 29 43 GLN NE2 N 114.113 0.400 1 339 30 44 ASP H H 8.339 0.020 1 340 30 44 ASP HA H 4.542 0.020 1 341 30 44 ASP HB2 H 2.986 0.020 1 342 30 44 ASP HB3 H 2.615 0.020 1 343 30 44 ASP C C 176.461 0.400 1 344 30 44 ASP CA C 53.271 0.400 1 345 30 44 ASP CB C 39.867 0.400 1 346 30 44 ASP N N 118.362 0.400 1 347 31 45 SER H H 8.007 0.020 1 348 31 45 SER HA H 4.049 0.020 1 349 31 45 SER HB2 H 4.000 0.020 2 350 31 45 SER HB3 H 4.000 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 111.085 0.400 1 355 32 46 SER H H 8.089 0.020 1 356 32 46 SER HA H 4.385 0.020 1 357 32 46 SER HB2 H 3.878 0.020 2 358 32 46 SER HB3 H 3.790 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 64.008 0.400 1 362 32 46 SER N N 117.478 0.400 1 363 33 47 GLU H H 8.618 0.020 1 364 33 47 GLU HA H 5.107 0.020 1 365 33 47 GLU HB2 H 1.928 0.020 1 366 33 47 GLU HB3 H 1.789 0.020 1 367 33 47 GLU HG2 H 2.268 0.020 2 368 33 47 GLU HG3 H 2.268 0.020 2 369 33 47 GLU C C 175.308 0.400 1 370 33 47 GLU CA C 55.227 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 121.738 0.400 1 374 34 48 ILE H H 8.675 0.020 1 375 34 48 ILE HA H 4.364 0.020 1 376 34 48 ILE HB H 1.862 0.020 1 377 34 48 ILE HG12 H 1.161 0.020 2 378 34 48 ILE HG13 H 1.161 0.020 2 379 34 48 ILE HG2 H 0.668 0.020 1 380 34 48 ILE HD1 H 0.775 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 40.982 0.400 1 384 34 48 ILE CG1 C 27.456 0.400 1 385 34 48 ILE CG2 C 18.609 0.400 1 386 34 48 ILE CD1 C 12.845 0.400 1 387 34 48 ILE N N 124.425 0.400 1 388 35 49 HIS H H 8.704 0.020 1 389 35 49 HIS HA H 5.578 0.020 1 390 35 49 HIS HB2 H 2.990 0.020 1 391 35 49 HIS HB3 H 2.888 0.020 1 392 35 49 HIS HD2 H 6.739 0.020 1 393 35 49 HIS HE1 H 7.991 0.020 1 394 35 49 HIS C C 174.840 0.400 1 395 35 49 HIS CA C 54.937 0.400 1 396 35 49 HIS CB C 32.138 0.400 1 397 35 49 HIS CD2 C 117.526 0.400 1 398 35 49 HIS CE1 C 138.397 0.400 1 399 35 49 HIS N N 125.440 0.400 1 400 36 50 PHE H H 9.087 0.020 1 401 36 50 PHE HA H 4.954 0.020 1 402 36 50 PHE HB2 H 2.951 0.020 1 403 36 50 PHE HB3 H 2.511 0.020 1 404 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 CA C 57.003 0.400 1 409 36 50 PHE CB C 44.442 0.400 1 410 36 50 PHE CD1 C 132.080 0.400 1 411 36 50 PHE CD2 C 132.080 0.400 1 412 36 50 PHE CE1 C 131.783 0.400 1 413 36 50 PHE CE2 C 131.840 0.400 1 414 36 50 PHE N N 119.967 0.400 1 415 37 51 ALY H H 7.966 0.020 1 416 37 51 ALY HB2 H 1.478 0.020 2 417 37 51 ALY HB3 H 1.478 0.020 2 418 37 51 ALY HCA H 3.120 0.020 1 419 37 51 ALY HD2 H 1.300 0.020 2 420 37 51 ALY HD3 H 1.300 0.020 2 421 37 51 ALY HE2 H 2.823 0.020 2 422 37 51 ALY HE3 H 2.823 0.020 2 423 37 51 ALY HG2 H 1.263 0.020 2 424 37 51 ALY HG3 H 1.263 0.020 2 425 37 51 ALY HH31 H 1.673 0.020 1 426 37 51 ALY HH32 H 1.673 0.020 1 427 37 51 ALY HH33 H 1.673 0.020 1 428 37 51 ALY HZ H 7.596 0.020 1 429 38 52 VAL H H 9.130 0.020 1 430 38 52 VAL HA H 4.943 0.020 1 431 38 52 VAL HB H 2.135 0.020 1 432 38 52 VAL HG1 H 0.881 0.020 2 433 38 52 VAL HG2 H 0.698 0.020 2 434 38 52 VAL C C 174.381 0.400 1 435 38 52 VAL CA C 58.729 0.400 1 436 38 52 VAL CB C 35.429 0.400 1 437 38 52 VAL CG1 C 21.765 0.400 1 438 38 52 VAL CG2 C 19.622 0.400 1 439 38 52 VAL N N 119.816 0.400 1 440 39 53 LYS H H 8.559 0.020 1 441 39 53 LYS HA H 3.842 0.020 1 442 39 53 LYS HB2 H 1.812 0.020 2 443 39 53 LYS HB3 H 1.812 0.020 2 444 39 53 LYS HG2 H 1.595 0.020 2 445 39 53 LYS HG3 H 1.595 0.020 2 446 39 53 LYS HD2 H 1.722 0.020 2 447 39 53 LYS HD3 H 1.722 0.020 2 448 39 53 LYS HE2 H 3.149 0.020 2 449 39 53 LYS HE3 H 3.149 0.020 2 450 39 53 LYS C C 179.432 0.400 1 451 39 53 LYS CA C 56.814 0.400 1 452 39 53 LYS CB C 30.576 0.400 1 453 39 53 LYS CG C 27.138 0.400 1 454 39 53 LYS CD C 28.288 0.400 1 455 39 53 LYS CE C 43.763 0.400 1 456 39 53 LYS N N 122.440 0.400 1 457 40 54 MET H H 8.568 0.020 1 458 40 54 MET HA H 4.108 0.020 1 459 40 54 MET HB2 H 1.980 0.020 1 460 40 54 MET HB3 H 2.079 0.020 1 461 40 54 MET HG2 H 2.494 0.020 2 462 40 54 MET HG3 H 2.494 0.020 2 463 40 54 MET HE H 1.899 0.020 1 464 40 54 MET C C 176.532 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 32.222 0.400 1 468 40 54 MET CE C 15.832 0.400 1 469 41 55 THR H H 6.973 0.020 1 470 41 55 THR HA H 4.354 0.020 1 471 41 55 THR HB H 4.586 0.020 1 472 41 55 THR HG2 H 1.115 0.020 1 473 41 55 THR C C 174.514 0.400 1 474 41 55 THR CA C 60.147 0.400 1 475 41 55 THR CB C 68.790 0.400 1 476 41 55 THR CG2 C 21.603 0.400 1 477 41 55 THR N N 100.257 0.400 1 478 42 56 THR H H 7.201 0.020 1 479 42 56 THR HA H 4.203 0.020 1 480 42 56 THR HB H 3.973 0.020 1 481 42 56 THR HG2 H 1.372 0.020 1 482 42 56 THR C C 174.052 0.400 1 483 42 56 THR CA C 63.062 0.400 1 484 42 56 THR CB C 69.585 0.400 1 485 42 56 THR CG2 C 22.470 0.400 1 486 42 56 THR N N 120.602 0.400 1 487 43 57 HIS H H 8.806 0.020 1 488 43 57 HIS HA H 4.416 0.020 1 489 43 57 HIS HB2 H 3.181 0.020 1 490 43 57 HIS HB3 H 3.069 0.020 1 491 43 57 HIS HD2 H 6.912 0.020 1 492 43 57 HIS HE1 H 8.048 0.020 1 493 43 57 HIS C C 178.434 0.400 1 494 43 57 HIS CA C 57.366 0.400 1 495 43 57 HIS CB C 30.155 0.400 1 496 43 57 HIS CD2 C 118.138 0.400 1 497 43 57 HIS CE1 C 137.619 0.400 1 498 43 57 HIS N N 126.195 0.400 1 499 44 58 LEU H H 9.364 0.020 1 500 44 58 LEU HA H 3.988 0.020 1 501 44 58 LEU HB2 H 1.713 0.020 2 502 44 58 LEU HB3 H 1.713 0.020 2 503 44 58 LEU HG H 1.656 0.020 1 504 44 58 LEU HD1 H 0.696 0.020 2 505 44 58 LEU HD2 H 0.696 0.020 2 506 44 58 LEU C C 177.051 0.400 1 507 44 58 LEU CA C 58.790 0.400 1 508 44 58 LEU CB C 41.240 0.400 1 509 44 58 LEU CG C 26.151 0.400 1 510 44 58 LEU CD1 C 23.965 0.400 1 511 44 58 LEU CD2 C 23.965 0.400 1 512 44 58 LEU N N 124.807 0.400 1 513 45 59 LYS H H 8.558 0.020 1 514 45 59 LYS HA H 3.574 0.020 1 515 45 59 LYS HB2 H 1.978 0.020 1 516 45 59 LYS HB3 H 1.511 0.020 1 517 45 59 LYS HG2 H 1.166 0.020 1 518 45 59 LYS HG3 H 1.283 0.020 1 519 45 59 LYS HD2 H 1.534 0.020 2 520 45 59 LYS HD3 H 1.534 0.020 2 521 45 59 LYS HE2 H 2.889 0.020 2 522 45 59 LYS HE3 H 2.889 0.020 2 523 45 59 LYS C C 176.881 0.400 1 524 45 59 LYS CA C 60.607 0.400 1 525 45 59 LYS CB C 33.389 0.400 1 526 45 59 LYS CG C 24.730 0.400 1 527 45 59 LYS CD C 29.804 0.400 1 528 45 59 LYS CE C 42.162 0.400 1 529 45 59 LYS N N 121.445 0.400 1 530 46 60 LYS H H 7.517 0.020 1 531 46 60 LYS HA H 4.092 0.020 1 532 46 60 LYS HB2 H 1.824 0.020 2 533 46 60 LYS HB3 H 1.824 0.020 2 534 46 60 LYS HG2 H 1.408 0.020 2 535 46 60 LYS HG3 H 1.408 0.020 2 536 46 60 LYS HD2 H 1.686 0.020 2 537 46 60 LYS HD3 H 1.686 0.020 2 538 46 60 LYS HE2 H 2.975 0.020 2 539 46 60 LYS HE3 H 2.975 0.020 2 540 46 60 LYS C C 178.975 0.400 1 541 46 60 LYS CA C 58.615 0.400 1 542 46 60 LYS CB C 31.643 0.400 1 543 46 60 LYS CG C 24.498 0.400 1 544 46 60 LYS CD C 29.118 0.400 1 545 46 60 LYS CE C 42.048 0.400 1 546 46 60 LYS N N 113.996 0.400 1 547 47 61 LEU H H 6.740 0.020 1 548 47 61 LEU HA H 3.689 0.020 1 549 47 61 LEU HB2 H 1.465 0.020 2 550 47 61 LEU HB3 H 1.322 0.020 2 551 47 61 LEU HG H 0.309 0.020 1 552 47 61 LEU HD1 H 0.635 0.020 2 553 47 61 LEU HD2 H 0.206 0.020 2 554 47 61 LEU C C 177.611 0.400 1 555 47 61 LEU CA C 58.300 0.400 1 556 47 61 LEU CB C 41.890 0.400 1 557 47 61 LEU CG C 26.722 0.400 1 558 47 61 LEU CD1 C 27.028 0.400 1 559 47 61 LEU CD2 C 24.196 0.400 1 560 47 61 LEU N N 121.869 0.400 1 561 48 62 LYS H H 7.561 0.020 1 562 48 62 LYS HA H 3.088 0.020 1 563 48 62 LYS HB2 H 1.691 0.020 2 564 48 62 LYS HB3 H 1.691 0.020 2 565 48 62 LYS HG2 H 1.342 0.020 2 566 48 62 LYS HG3 H 1.342 0.020 2 567 48 62 LYS HD2 H 1.382 0.020 2 568 48 62 LYS HD3 H 1.382 0.020 2 569 48 62 LYS HE2 H 2.425 0.020 2 570 48 62 LYS HE3 H 2.425 0.020 2 571 48 62 LYS C C 178.700 0.400 1 572 48 62 LYS CA C 59.685 0.400 1 573 48 62 LYS CB C 32.411 0.400 1 574 48 62 LYS CG C 23.057 0.400 1 575 48 62 LYS CD C 30.415 0.400 1 576 48 62 LYS CE C 42.369 0.400 1 577 48 62 LYS N N 118.231 0.400 1 578 49 63 GLU H H 8.499 0.020 1 579 49 63 GLU HA H 3.978 0.020 1 580 49 63 GLU HB2 H 1.956 0.020 2 581 49 63 GLU HB3 H 1.956 0.020 2 582 49 63 GLU HG2 H 2.450 0.020 1 583 49 63 GLU HG3 H 2.227 0.020 1 584 49 63 GLU C C 179.453 0.400 1 585 49 63 GLU CA C 59.627 0.400 1 586 49 63 GLU CB C 30.120 0.400 1 587 49 63 GLU CG C 36.782 0.400 1 588 49 63 GLU N N 118.080 0.400 1 589 50 64 SER H H 7.978 0.020 1 590 50 64 SER HA H 4.265 0.020 1 591 50 64 SER HB2 H 4.014 0.020 2 592 50 64 SER HB3 H 4.014 0.020 2 593 50 64 SER C C 177.159 0.400 1 594 50 64 SER CA C 61.947 0.400 1 595 50 64 SER CB C 63.258 0.400 1 596 50 64 SER N N 115.697 0.400 1 597 51 65 TYR H H 8.837 0.020 1 598 51 65 TYR HA H 4.031 0.020 1 599 51 65 TYR HB2 H 3.361 0.020 1 600 51 65 TYR HB3 H 2.947 0.020 1 601 51 65 TYR HD1 H 7.072 0.020 1 602 51 65 TYR HD2 H 7.072 0.020 1 603 51 65 TYR HE1 H 6.660 0.020 1 604 51 65 TYR HE2 H 6.771 0.020 1 605 51 65 TYR C C 177.370 0.400 1 606 51 65 TYR CA C 63.608 0.400 1 607 51 65 TYR CB C 38.600 0.400 1 608 51 65 TYR CD1 C 133.206 0.400 1 609 51 65 TYR CD2 C 132.344 0.400 1 610 51 65 TYR CE1 C 118.274 0.400 1 611 51 65 TYR CE2 C 118.245 0.400 1 612 51 65 TYR N N 122.684 0.400 1 613 52 66 CYS H H 8.684 0.020 1 614 52 66 CYS HA H 3.919 0.020 1 615 52 66 CYS HB2 H 3.430 0.020 1 616 52 66 CYS HB3 H 3.052 0.020 1 617 52 66 CYS C C 177.182 0.400 1 618 52 66 CYS CA C 65.062 0.400 1 619 52 66 CYS CB C 26.151 0.400 1 620 52 66 CYS N N 117.431 0.400 1 621 53 67 GLN H H 8.321 0.020 1 622 53 67 GLN HA H 4.114 0.020 1 623 53 67 GLN HB2 H 2.223 0.020 2 624 53 67 GLN HB3 H 2.223 0.020 2 625 53 67 GLN HG2 H 2.536 0.020 1 626 53 67 GLN HG3 H 2.393 0.020 1 627 53 67 GLN HE21 H 7.477 0.020 2 628 53 67 GLN HE22 H 6.876 0.020 2 629 53 67 GLN C C 179.090 0.400 1 630 53 67 GLN CA C 58.973 0.400 1 631 53 67 GLN CB C 28.211 0.400 1 632 53 67 GLN CG C 33.954 0.400 1 633 53 67 GLN N N 119.196 0.400 1 634 53 67 GLN NE2 N 111.600 0.400 1 635 54 68 ARG H H 8.009 0.020 1 636 54 68 ARG HA H 4.023 0.020 1 637 54 68 ARG HB2 H 1.964 0.020 2 638 54 68 ARG HB3 H 1.964 0.020 2 639 54 68 ARG HG2 H 1.720 0.020 2 640 54 68 ARG HG3 H 1.720 0.020 2 641 54 68 ARG HD2 H 3.125 0.020 2 642 54 68 ARG HD3 H 3.125 0.020 2 643 54 68 ARG C C 178.295 0.400 1 644 54 68 ARG CA C 58.552 0.400 1 645 54 68 ARG CB C 29.669 0.400 1 646 54 68 ARG CG C 27.152 0.400 1 647 54 68 ARG CD C 42.350 0.400 1 648 54 68 ARG N N 120.139 0.400 1 649 55 69 GLN H H 7.816 0.020 1 650 55 69 GLN HA H 4.256 0.020 1 651 55 69 GLN HB2 H 1.626 0.020 2 652 55 69 GLN HB3 H 1.626 0.020 2 653 55 69 GLN HG2 H 2.116 0.020 2 654 55 69 GLN HG3 H 2.116 0.020 2 655 55 69 GLN HE21 H 7.565 0.020 1 656 55 69 GLN HE22 H 6.865 0.020 1 657 55 69 GLN C C 176.410 0.400 1 658 55 69 GLN CA C 55.119 0.400 1 659 55 69 GLN CB C 29.424 0.400 1 660 55 69 GLN CG C 32.859 0.400 1 661 55 69 GLN N N 114.154 0.400 1 662 55 69 GLN NE2 N 112.748 0.400 1 663 56 70 GLY H H 7.936 0.020 1 664 56 70 GLY HA2 H 3.915 0.020 2 665 56 70 GLY HA3 H 3.915 0.020 2 666 56 70 GLY C C 174.907 0.400 1 667 56 70 GLY CA C 46.658 0.400 1 668 56 70 GLY N N 109.753 0.400 1 669 57 71 VAL H H 7.652 0.020 1 670 57 71 VAL HA H 4.943 0.020 1 671 57 71 VAL HB H 2.195 0.020 1 672 57 71 VAL HG1 H 0.854 0.020 2 673 57 71 VAL HG2 H 0.764 0.020 2 674 57 71 VAL CA C 57.539 0.400 1 675 57 71 VAL CB C 32.697 0.400 1 676 57 71 VAL CG1 C 21.251 0.400 1 677 57 71 VAL CG2 C 18.731 0.400 1 678 57 71 VAL N N 112.004 0.400 1 679 58 72 PRO HA H 4.533 0.020 1 680 58 72 PRO HB2 H 2.396 0.020 2 681 58 72 PRO HB3 H 2.396 0.020 2 682 58 72 PRO HG2 H 2.092 0.020 2 683 58 72 PRO HG3 H 2.092 0.020 2 684 58 72 PRO HD2 H 3.613 0.020 2 685 58 72 PRO HD3 H 3.613 0.020 2 686 58 72 PRO C C 179.174 0.400 1 687 58 72 PRO CA C 62.184 0.400 1 688 58 72 PRO CB C 32.543 0.400 1 689 58 72 PRO CG C 27.906 0.400 1 690 58 72 PRO CD C 50.819 0.400 1 691 59 73 MET H H 9.004 0.020 1 692 59 73 MET HA H 4.708 0.020 1 693 59 73 MET HB2 H 2.107 0.020 2 694 59 73 MET HB3 H 2.107 0.020 2 695 59 73 MET HG2 H 2.703 0.020 2 696 59 73 MET HG3 H 2.703 0.020 2 697 59 73 MET HE H 2.088 0.020 1 698 59 73 MET C C 177.459 0.400 1 699 59 73 MET CA C 58.247 0.400 1 700 59 73 MET CB C 32.795 0.400 1 701 59 73 MET CG C 32.731 0.400 1 702 59 73 MET CE C 17.597 0.400 1 703 59 73 MET N N 124.522 0.400 1 704 60 74 ASN H H 8.429 0.020 1 705 60 74 ASN HA H 4.678 0.020 1 706 60 74 ASN HB2 H 3.046 0.020 1 707 60 74 ASN HB3 H 2.864 0.020 1 708 60 74 ASN HD21 H 7.588 0.020 1 709 60 74 ASN HD22 H 6.833 0.020 1 710 60 74 ASN C C 175.674 0.400 1 711 60 74 ASN CA C 53.935 0.400 1 712 60 74 ASN CB C 37.190 0.400 1 713 60 74 ASN N N 113.176 0.400 1 714 60 74 ASN ND2 N 111.588 0.400 1 715 61 75 SER H H 7.936 0.020 1 716 61 75 SER HA H 4.503 0.020 1 717 61 75 SER HB2 H 4.130 0.020 1 718 61 75 SER HB3 H 3.829 0.020 1 719 61 75 SER C C 173.456 0.400 1 720 61 75 SER CA C 59.500 0.400 1 721 61 75 SER CB C 64.725 0.400 1 722 61 75 SER N N 113.083 0.400 1 723 62 76 LEU H H 7.268 0.020 1 724 62 76 LEU HA H 5.110 0.020 1 725 62 76 LEU HB2 H 1.533 0.020 1 726 62 76 LEU HB3 H 0.774 0.020 1 727 62 76 LEU HG H 0.905 0.020 1 728 62 76 LEU HD1 H 0.693 0.020 2 729 62 76 LEU HD2 H 0.693 0.020 2 730 62 76 LEU C C 175.603 0.400 1 731 62 76 LEU CA C 53.580 0.400 1 732 62 76 LEU CB C 46.300 0.400 1 733 62 76 LEU CG C 27.023 0.400 1 734 62 76 LEU CD1 C 22.830 0.400 1 735 62 76 LEU CD2 C 22.830 0.400 1 736 62 76 LEU N N 120.956 0.400 1 737 63 77 ARG H H 8.998 0.020 1 738 63 77 ARG HA H 4.673 0.020 1 739 63 77 ARG HB2 H 1.608 0.020 2 740 63 77 ARG HB3 H 1.608 0.020 2 741 63 77 ARG HG2 H 1.463 0.020 2 742 63 77 ARG HG3 H 1.463 0.020 2 743 63 77 ARG HD2 H 2.976 0.020 2 744 63 77 ARG HD3 H 2.976 0.020 2 745 63 77 ARG HE H 7.177 0.020 1 746 63 77 ARG C C 172.829 0.400 1 747 63 77 ARG CA C 54.488 0.400 1 748 63 77 ARG CB C 33.111 0.400 1 749 63 77 ARG CG C 27.035 0.400 1 750 63 77 ARG CD C 43.738 0.400 1 751 63 77 ARG N N 120.125 0.400 1 752 63 77 ARG NE N 83.674 0.400 1 753 64 78 PHE H H 8.924 0.020 1 754 64 78 PHE HA H 4.964 0.020 1 755 64 78 PHE HB2 H 2.914 0.020 1 756 64 78 PHE HB3 H 2.441 0.020 1 757 64 78 PHE HD1 H 7.289 0.020 1 758 64 78 PHE HD2 H 7.289 0.020 1 759 64 78 PHE HE1 H 7.312 0.020 1 760 64 78 PHE HE2 H 7.332 0.020 1 761 64 78 PHE C C 174.163 0.400 1 762 64 78 PHE CA C 56.347 0.400 1 763 64 78 PHE CB C 40.762 0.400 1 764 64 78 PHE CD1 C 130.997 0.400 1 765 64 78 PHE CD2 C 130.997 0.400 1 766 64 78 PHE CE1 C 130.666 0.400 1 767 64 78 PHE CE2 C 130.666 0.400 1 768 64 78 PHE N N 122.498 0.400 1 769 65 79 LEU H H 9.747 0.020 1 770 65 79 LEU HA H 5.298 0.020 1 771 65 79 LEU HB2 H 1.860 0.020 1 772 65 79 LEU HB3 H 1.285 0.020 1 773 65 79 LEU HG H 1.461 0.020 1 774 65 79 LEU HD1 H 0.704 0.020 2 775 65 79 LEU HD2 H 0.604 0.020 2 776 65 79 LEU C C 175.900 0.400 1 777 65 79 LEU CA C 53.716 0.400 1 778 65 79 LEU CB C 46.414 0.400 1 779 65 79 LEU CG C 28.170 0.400 1 780 65 79 LEU CD1 C 25.440 0.400 1 781 65 79 LEU CD2 C 24.021 0.400 1 782 65 79 LEU N N 124.221 0.400 1 783 66 80 PHE H H 8.970 0.020 1 784 66 80 PHE HA H 5.208 0.020 1 785 66 80 PHE HB2 H 2.941 0.020 1 786 66 80 PHE HB3 H 2.721 0.020 1 787 66 80 PHE HD1 H 7.379 0.020 1 788 66 80 PHE HD2 H 7.379 0.020 1 789 66 80 PHE HE1 H 7.333 0.020 1 790 66 80 PHE HE2 H 7.333 0.020 1 791 66 80 PHE C C 175.030 0.400 1 792 66 80 PHE CA C 56.267 0.400 1 793 66 80 PHE CB C 41.700 0.400 1 794 66 80 PHE CD1 C 132.014 0.400 1 795 66 80 PHE CD2 C 132.014 0.400 1 796 66 80 PHE CE1 C 131.954 0.400 1 797 66 80 PHE CE2 C 131.954 0.400 1 798 66 80 PHE N N 119.383 0.400 1 799 67 81 GLU H H 9.386 0.020 1 800 67 81 GLU HA H 3.549 0.020 1 801 67 81 GLU HB2 H 1.803 0.020 1 802 67 81 GLU HB3 H 1.318 0.020 1 803 67 81 GLU HG2 H 1.152 0.020 1 804 67 81 GLU HG3 H 1.345 0.020 1 805 67 81 GLU C C 176.805 0.400 1 806 67 81 GLU CA C 56.768 0.400 1 807 67 81 GLU CB C 26.907 0.400 1 808 67 81 GLU CG C 35.297 0.400 1 809 67 81 GLU N N 129.210 0.400 1 810 68 82 GLY H H 8.867 0.020 1 811 68 82 GLY HA2 H 4.097 0.020 1 812 68 82 GLY HA3 H 3.451 0.020 1 813 68 82 GLY C C 173.651 0.400 1 814 68 82 GLY CA C 45.476 0.400 1 815 68 82 GLY N N 103.270 0.400 1 816 69 83 GLN H H 7.995 0.020 1 817 69 83 GLN HA H 4.594 0.020 1 818 69 83 GLN HB2 H 2.135 0.020 1 819 69 83 GLN HB3 H 2.179 0.020 1 820 69 83 GLN HG2 H 2.339 0.020 2 821 69 83 GLN HG3 H 2.339 0.020 2 822 69 83 GLN HE21 H 7.548 0.020 1 823 69 83 GLN HE22 H 6.998 0.020 1 824 69 83 GLN C C 175.208 0.400 1 825 69 83 GLN CA C 53.776 0.400 1 826 69 83 GLN CB C 30.660 0.400 1 827 69 83 GLN CG C 33.573 0.400 1 828 69 83 GLN N N 120.732 0.400 1 829 69 83 GLN NE2 N 112.325 0.400 1 830 70 84 ARG H H 8.823 0.020 1 831 70 84 ARG HA H 4.388 0.020 1 832 70 84 ARG HB2 H 1.771 0.020 2 833 70 84 ARG HB3 H 1.771 0.020 2 834 70 84 ARG HG2 H 1.442 0.020 2 835 70 84 ARG HG3 H 1.442 0.020 2 836 70 84 ARG HD2 H 3.188 0.020 2 837 70 84 ARG HD3 H 3.188 0.020 2 838 70 84 ARG C C 177.004 0.400 1 839 70 84 ARG CA C 57.243 0.400 1 840 70 84 ARG CB C 30.511 0.400 1 841 70 84 ARG CG C 28.333 0.400 1 842 70 84 ARG CD C 43.410 0.400 1 843 70 84 ARG N N 125.023 0.400 1 844 71 85 ILE H H 9.027 0.020 1 845 71 85 ILE HA H 4.485 0.020 1 846 71 85 ILE HB H 1.578 0.020 1 847 71 85 ILE HG12 H 1.884 0.020 2 848 71 85 ILE HG13 H 1.884 0.020 2 849 71 85 ILE HG2 H 0.826 0.020 1 850 71 85 ILE HD1 H 0.720 0.020 1 851 71 85 ILE C C 176.158 0.400 1 852 71 85 ILE CA C 61.302 0.400 1 853 71 85 ILE CB C 39.102 0.400 1 854 71 85 ILE CG1 C 27.620 0.400 1 855 71 85 ILE CG2 C 19.047 0.400 1 856 71 85 ILE CD1 C 15.490 0.400 1 857 71 85 ILE N N 126.941 0.400 1 858 72 86 ALA H H 10.910 0.020 1 859 72 86 ALA HA H 4.335 0.020 1 860 72 86 ALA HB H 0.844 0.020 1 861 72 86 ALA C C 177.984 0.400 1 862 72 86 ALA CA C 50.789 0.400 1 863 72 86 ALA CB C 18.407 0.400 1 864 72 86 ALA N N 139.285 0.400 1 865 73 87 ASP H H 8.770 0.020 1 866 73 87 ASP HA H 3.824 0.020 1 867 73 87 ASP HB2 H 2.545 0.020 2 868 73 87 ASP HB3 H 2.545 0.020 2 869 73 87 ASP C C 176.111 0.400 1 870 73 87 ASP CA C 57.187 0.400 1 871 73 87 ASP CB C 40.032 0.400 1 872 73 87 ASP N N 120.483 0.400 1 873 74 88 ASN H H 7.744 0.020 1 874 74 88 ASN HA H 4.250 0.020 1 875 74 88 ASN HB2 H 2.644 0.020 1 876 74 88 ASN HB3 H 2.499 0.020 1 877 74 88 ASN HD21 H 7.588 0.020 1 878 74 88 ASN HD22 H 6.687 0.020 1 879 74 88 ASN C C 176.045 0.400 1 880 74 88 ASN CA C 52.073 0.400 1 881 74 88 ASN CB C 37.318 0.400 1 882 74 88 ASN N N 109.520 0.400 1 883 74 88 ASN ND2 N 112.030 0.400 1 884 75 89 HIS H H 7.155 0.020 1 885 75 89 HIS HA H 4.913 0.020 1 886 75 89 HIS HB2 H 3.326 0.020 1 887 75 89 HIS HB3 H 2.791 0.020 1 888 75 89 HIS HD2 H 7.137 0.020 1 889 75 89 HIS HE1 H 7.804 0.020 1 890 75 89 HIS C C 175.688 0.400 1 891 75 89 HIS CA C 56.606 0.400 1 892 75 89 HIS CB C 33.606 0.400 1 893 75 89 HIS CD2 C 116.330 0.400 1 894 75 89 HIS CE1 C 138.721 0.400 1 895 75 89 HIS N N 119.834 0.400 1 896 76 90 THR H H 7.311 0.020 1 897 76 90 THR HA H 5.181 0.020 1 898 76 90 THR HB H 4.483 0.020 1 899 76 90 THR HG2 H 1.013 0.020 1 900 76 90 THR CA C 57.602 0.400 1 901 76 90 THR CB C 69.969 0.400 1 902 76 90 THR CG2 C 21.490 0.400 1 903 76 90 THR N N 108.312 0.400 1 904 77 91 PRO HA H 4.243 0.020 1 905 77 91 PRO HB2 H 2.105 0.020 2 906 77 91 PRO HB3 H 2.105 0.020 2 907 77 91 PRO HG2 H 2.171 0.020 2 908 77 91 PRO HG3 H 2.171 0.020 2 909 77 91 PRO HD2 H 3.851 0.020 2 910 77 91 PRO HD3 H 3.851 0.020 2 911 77 91 PRO C C 178.439 0.400 1 912 77 91 PRO CA C 65.707 0.400 1 913 77 91 PRO CB C 32.479 0.400 1 914 77 91 PRO CG C 28.213 0.400 1 915 77 91 PRO CD C 50.873 0.400 1 916 78 92 LYS H H 8.069 0.020 1 917 78 92 LYS HA H 3.961 0.020 1 918 78 92 LYS HB2 H 1.729 0.020 1 919 78 92 LYS HB3 H 1.608 0.020 1 920 78 92 LYS HG2 H 1.337 0.020 2 921 78 92 LYS HG3 H 1.337 0.020 2 922 78 92 LYS HD2 H 1.576 0.020 2 923 78 92 LYS HD3 H 1.576 0.020 2 924 78 92 LYS HE2 H 2.887 0.020 2 925 78 92 LYS HE3 H 2.887 0.020 2 926 78 92 LYS C C 179.328 0.400 1 927 78 92 LYS CA C 59.012 0.400 1 928 78 92 LYS CB C 32.845 0.400 1 929 78 92 LYS CG C 24.293 0.400 1 930 78 92 LYS CD C 29.290 0.400 1 931 78 92 LYS CE C 42.055 0.400 1 932 78 92 LYS N N 115.412 0.400 1 933 79 93 GLU H H 7.977 0.020 1 934 79 93 GLU HA H 3.962 0.020 1 935 79 93 GLU HB2 H 2.209 0.020 1 936 79 93 GLU HB3 H 2.030 0.020 1 937 79 93 GLU HG2 H 2.268 0.020 2 938 79 93 GLU HG3 H 2.268 0.020 2 939 79 93 GLU C C 178.598 0.400 1 940 79 93 GLU CA C 58.790 0.400 1 941 79 93 GLU CB C 30.290 0.400 1 942 79 93 GLU CG C 36.108 0.400 1 943 79 93 GLU N N 120.840 0.400 1 944 80 94 LEU H H 7.497 0.020 1 945 80 94 LEU HA H 4.227 0.020 1 946 80 94 LEU HB2 H 1.483 0.020 2 947 80 94 LEU HB3 H 1.483 0.020 2 948 80 94 LEU HG H 1.403 0.020 1 949 80 94 LEU HD1 H 0.569 0.020 2 950 80 94 LEU HD2 H 0.292 0.020 2 951 80 94 LEU C C 176.617 0.400 1 952 80 94 LEU CA C 54.613 0.400 1 953 80 94 LEU CB C 42.453 0.400 1 954 80 94 LEU CG C 27.096 0.400 1 955 80 94 LEU CD1 C 25.841 0.400 1 956 80 94 LEU CD2 C 20.818 0.400 1 957 80 94 LEU N N 115.108 0.400 1 958 81 95 GLY H H 7.648 0.020 1 959 81 95 GLY HA2 H 3.898 0.020 2 960 81 95 GLY HA3 H 3.898 0.020 2 961 81 95 GLY C C 175.433 0.400 1 962 81 95 GLY CA C 46.542 0.400 1 963 81 95 GLY N N 108.015 0.400 1 964 82 96 MET H H 7.626 0.020 1 965 82 96 MET HA H 4.190 0.020 1 966 82 96 MET HB2 H 1.709 0.020 2 967 82 96 MET HB3 H 1.709 0.020 2 968 82 96 MET HG2 H 1.930 0.020 2 969 82 96 MET HG3 H 1.930 0.020 2 970 82 96 MET HE H 1.899 0.020 1 971 82 96 MET C C 174.458 0.400 1 972 82 96 MET CA C 57.019 0.400 1 973 82 96 MET CB C 34.089 0.400 1 974 82 96 MET CG C 33.436 0.400 1 975 82 96 MET CE C 15.832 0.400 1 976 82 96 MET N N 117.670 0.400 1 977 83 97 GLU H H 9.316 0.020 1 978 83 97 GLU HA H 4.440 0.020 1 979 83 97 GLU HB2 H 2.062 0.020 2 980 83 97 GLU HB3 H 1.781 0.020 2 981 83 97 GLU HG2 H 2.208 0.020 2 982 83 97 GLU HG3 H 2.208 0.020 2 983 83 97 GLU C C 174.297 0.400 1 984 83 97 GLU CA C 53.888 0.400 1 985 83 97 GLU CB C 33.937 0.400 1 986 83 97 GLU CG C 36.073 0.400 1 987 83 97 GLU N N 121.112 0.400 1 988 84 98 GLU H H 8.340 0.020 1 989 84 98 GLU HA H 4.204 0.020 1 990 84 98 GLU HB2 H 2.090 0.020 1 991 84 98 GLU HB3 H 1.922 0.020 1 992 84 98 GLU HG2 H 2.244 0.020 2 993 84 98 GLU HG3 H 2.244 0.020 2 994 84 98 GLU C C 177.567 0.400 1 995 84 98 GLU CA C 58.549 0.400 1 996 84 98 GLU CB C 29.993 0.400 1 997 84 98 GLU CG C 36.288 0.400 1 998 84 98 GLU N N 119.063 0.400 1 999 85 99 GLU H H 9.363 0.020 1 1000 85 99 GLU HA H 3.677 0.020 1 1001 85 99 GLU HB2 H 2.355 0.020 2 1002 85 99 GLU HB3 H 2.355 0.020 2 1003 85 99 GLU HG2 H 2.394 0.020 2 1004 85 99 GLU HG3 H 2.394 0.020 2 1005 85 99 GLU C C 175.047 0.400 1 1006 85 99 GLU CA C 58.884 0.400 1 1007 85 99 GLU CB C 26.691 0.400 1 1008 85 99 GLU CG C 37.181 0.400 1 1009 85 99 GLU N N 118.835 0.400 1 1010 86 100 ASP H H 8.152 0.020 1 1011 86 100 ASP HA H 4.896 0.020 1 1012 86 100 ASP HB2 H 2.960 0.020 2 1013 86 100 ASP HB3 H 2.744 0.020 2 1014 86 100 ASP C C 174.417 0.400 1 1015 86 100 ASP CA C 55.682 0.400 1 1016 86 100 ASP CB C 41.926 0.400 1 1017 86 100 ASP N N 120.236 0.400 1 1018 87 101 VAL H H 8.212 0.020 1 1019 87 101 VAL HA H 4.920 0.020 1 1020 87 101 VAL HB H 2.003 0.020 1 1021 87 101 VAL HG1 H 1.051 0.020 2 1022 87 101 VAL HG2 H 1.051 0.020 2 1023 87 101 VAL C C 176.092 0.400 1 1024 87 101 VAL CA C 61.236 0.400 1 1025 87 101 VAL CB C 35.067 0.400 1 1026 87 101 VAL CG1 C 22.131 0.400 1 1027 87 101 VAL CG2 C 22.131 0.400 1 1028 87 101 VAL N N 116.627 0.400 1 1029 88 102 ILE H H 9.160 0.020 1 1030 88 102 ILE HA H 4.850 0.020 1 1031 88 102 ILE HB H 1.742 0.020 1 1032 88 102 ILE HG12 H 0.874 0.020 2 1033 88 102 ILE HG13 H 0.874 0.020 2 1034 88 102 ILE HG2 H 0.910 0.020 1 1035 88 102 ILE HD1 H 0.651 0.020 1 1036 88 102 ILE C C 174.976 0.400 1 1037 88 102 ILE CA C 59.381 0.400 1 1038 88 102 ILE CB C 40.984 0.400 1 1039 88 102 ILE CG1 C 27.793 0.400 1 1040 88 102 ILE CG2 C 18.033 0.400 1 1041 88 102 ILE CD1 C 14.876 0.400 1 1042 88 102 ILE N N 127.352 0.400 1 1043 89 103 GLU H H 8.866 0.020 1 1044 89 103 GLU HA H 4.856 0.020 1 1045 89 103 GLU HB2 H 1.970 0.020 2 1046 89 103 GLU HB3 H 1.970 0.020 2 1047 89 103 GLU HG2 H 2.299 0.020 1 1048 89 103 GLU HG3 H 2.104 0.020 1 1049 89 103 GLU C C 175.270 0.400 1 1050 89 103 GLU CA C 55.158 0.400 1 1051 89 103 GLU CB C 33.359 0.400 1 1052 89 103 GLU CG C 36.636 0.400 1 1053 89 103 GLU N N 125.844 0.400 1 1054 90 104 VAL H H 7.778 0.020 1 1055 90 104 VAL HA H 4.822 0.020 1 1056 90 104 VAL HB H 1.264 0.020 1 1057 90 104 VAL HG1 H 0.189 0.020 2 1058 90 104 VAL HG2 H 0.005 0.020 2 1059 90 104 VAL C C 174.870 0.400 1 1060 90 104 VAL CA C 59.412 0.400 1 1061 90 104 VAL CB C 33.971 0.400 1 1062 90 104 VAL CG1 C 21.870 0.400 1 1063 90 104 VAL CG2 C 22.247 0.400 1 1064 90 104 VAL N N 119.742 0.400 1 1065 91 105 TYR H H 8.543 0.020 1 1066 91 105 TYR HA H 4.626 0.020 1 1067 91 105 TYR HB2 H 3.024 0.020 1 1068 91 105 TYR HB3 H 2.332 0.020 1 1069 91 105 TYR HD1 H 6.900 0.020 1 1070 91 105 TYR HD2 H 6.900 0.020 1 1071 91 105 TYR HE1 H 6.679 0.020 1 1072 91 105 TYR HE2 H 6.679 0.020 1 1073 91 105 TYR C C 174.593 0.400 1 1074 91 105 TYR CA C 56.018 0.400 1 1075 91 105 TYR CB C 42.641 0.400 1 1076 91 105 TYR CD1 C 132.894 0.400 1 1077 91 105 TYR CD2 C 132.894 0.400 1 1078 91 105 TYR CE1 C 118.494 0.400 1 1079 91 105 TYR CE2 C 118.494 0.400 1 1080 91 105 TYR N N 124.212 0.400 1 1081 92 106 GLN H H 8.723 0.020 1 1082 92 106 GLN HA H 4.534 0.020 1 1083 92 106 GLN HB2 H 1.991 0.020 1 1084 92 106 GLN HB3 H 2.131 0.020 1 1085 92 106 GLN HG2 H 2.433 0.020 2 1086 92 106 GLN HG3 H 2.433 0.020 2 1087 92 106 GLN HE21 H 7.563 0.020 1 1088 92 106 GLN HE22 H 6.854 0.020 1 1089 92 106 GLN C C 176.679 0.400 1 1090 92 106 GLN CA C 56.135 0.400 1 1091 92 106 GLN CB C 29.342 0.400 1 1092 92 106 GLN CG C 34.102 0.400 1 1093 92 106 GLN N N 120.772 0.400 1 1094 92 106 GLN NE2 N 113.162 0.400 1 1095 93 107 GLU H H 8.425 0.020 1 1096 93 107 GLU HA H 4.369 0.020 1 1097 93 107 GLU HB2 H 1.888 0.020 1 1098 93 107 GLU HB3 H 1.661 0.020 1 1099 93 107 GLU HG2 H 2.050 0.020 2 1100 93 107 GLU HG3 H 2.050 0.020 2 1101 93 107 GLU C C 176.243 0.400 1 1102 93 107 GLU CA C 56.111 0.400 1 1103 93 107 GLU CB C 30.517 0.400 1 1104 93 107 GLU CG C 35.388 0.400 1 1105 93 107 GLU N N 125.144 0.400 1 1106 94 108 GLN H H 8.785 0.020 1 1107 94 108 GLN HA H 4.445 0.020 1 1108 94 108 GLN HB2 H 2.113 0.020 2 1109 94 108 GLN HB3 H 2.004 0.020 2 1110 94 108 GLN HG2 H 2.315 0.020 2 1111 94 108 GLN HG3 H 2.315 0.020 2 1112 94 108 GLN HE21 H 6.816 0.020 2 1113 94 108 GLN HE22 H 6.467 0.020 2 1114 94 108 GLN C C 176.135 0.400 1 1115 94 108 GLN CA C 55.578 0.400 1 1116 94 108 GLN CB C 29.513 0.400 1 1117 94 108 GLN CG C 33.666 0.400 1 1118 94 108 GLN N N 122.920 0.400 1 1119 94 108 GLN NE2 N 109.979 0.400 1 1120 95 109 THR H H 8.397 0.020 1 1121 95 109 THR HA H 4.299 0.020 1 1122 95 109 THR HB H 4.214 0.020 1 1123 95 109 THR HG2 H 1.172 0.020 1 1124 95 109 THR C C 175.137 0.400 1 1125 95 109 THR CA C 61.971 0.400 1 1126 95 109 THR CB C 69.886 0.400 1 1127 95 109 THR CG2 C 21.545 0.400 1 1128 95 109 THR N N 116.098 0.400 1 1129 96 110 GLY H H 8.511 0.020 1 1130 96 110 GLY HA2 H 3.951 0.020 2 1131 96 110 GLY HA3 H 3.951 0.020 2 1132 96 110 GLY C C 173.697 0.400 1 1133 96 110 GLY CA C 45.366 0.400 1 1134 96 110 GLY N N 111.852 0.400 1 1135 97 111 GLY H H 8.029 0.020 1 1136 97 111 GLY HA2 H 3.724 0.020 2 1137 97 111 GLY HA3 H 3.724 0.020 2 1138 97 111 GLY CA C 46.009 0.400 1 1139 97 111 GLY N N 115.357 0.400 1 stop_ save_