data_36006 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF LYS42 ACETYLATED HUMAN SUMO2 ; _BMRB_accession_number 36006 _BMRB_flat_file_name bmr36006.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" 582 "13C chemical shifts" 399 "15N chemical shifts" 105 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' 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 2' _Molecular_mass 12283.632 _Mol_thiol_state 'all free' _Details ; Lys42 acetylated mature SMALL UBIQUITIN-RELATED MODIFIER 2 (SUMO2) 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 107 _Mol_residue_sequence ; MGSSHHHHHHSQDPMADEKP KEGVKTENNDHINLKVAGQD GSVVQFKIKRHTPLSXLMKA YCERQGLSMRQIRFRFDGQP INETDTPAQLEMEDEDTIDV FQQQTGG ; 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 ALA 17 3 ASP 18 4 GLU 19 5 LYS 20 6 PRO 21 7 LYS 22 8 GLU 23 9 GLY 24 10 VAL 25 11 LYS 26 12 THR 27 13 GLU 28 14 ASN 29 15 ASN 30 16 ASP 31 17 HIS 32 18 ILE 33 19 ASN 34 20 LEU 35 21 LYS 36 22 VAL 37 23 ALA 38 24 GLY 39 25 GLN 40 26 ASP 41 27 GLY 42 28 SER 43 29 VAL 44 30 VAL 45 31 GLN 46 32 PHE 47 33 LYS 48 34 ILE 49 35 LYS 50 36 ARG 51 37 HIS 52 38 THR 53 39 PRO 54 40 LEU 55 41 SER 56 42 ALY 57 43 LEU 58 44 MET 59 45 LYS 60 46 ALA 61 47 TYR 62 48 CYS 63 49 GLU 64 50 ARG 65 51 GLN 66 52 GLY 67 53 LEU 68 54 SER 69 55 MET 70 56 ARG 71 57 GLN 72 58 ILE 73 59 ARG 74 60 PHE 75 61 ARG 76 62 PHE 77 63 ASP 78 64 GLY 79 65 GLN 80 66 PRO 81 67 ILE 82 68 ASN 83 69 GLU 84 70 THR 85 71 ASP 86 72 THR 87 73 PRO 88 74 ALA 89 75 GLN 90 76 LEU 91 77 GLU 92 78 MET 93 79 GLU 94 80 ASP 95 81 GLU 96 82 ASP 97 83 THR 98 84 ILE 99 85 ASP 100 86 VAL 101 87 PHE 102 88 GLN 103 89 GLN 104 90 GLN 105 91 THR 106 92 GLY 107 93 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 'SUMO2, SMT3B, SMT3H2' 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 K42STOP 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; U-80% 2H] SUMO2 K42Ac, 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; U-80% 2H]' '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] SUMO2 K42Ac, 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] SUMO2 K42Ac, 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 K42Ac SUMO2, 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_1 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_1 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_1 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_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 8.474 0.020 1 2 1 15 MET HA H 4.420 0.020 1 3 1 15 MET HB2 H 1.979 0.020 2 4 1 15 MET HB3 H 2.081 0.020 2 5 1 15 MET HG2 H 2.486 0.020 2 6 1 15 MET HG3 H 2.615 0.020 2 7 1 15 MET HE H 2.065 0.020 1 8 1 15 MET C C 176.415 0.400 1 9 1 15 MET CA C 55.240 0.400 1 10 1 15 MET CB C 32.992 0.400 1 11 1 15 MET CG C 32.204 0.400 1 12 1 15 MET CE C 16.994 0.400 1 13 1 15 MET N N 118.811 0.400 1 14 2 16 ALA H H 8.017 0.020 1 15 2 16 ALA HA H 4.224 0.020 1 16 2 16 ALA HB H 1.375 0.020 1 17 2 16 ALA C C 177.451 0.400 1 18 2 16 ALA CA C 52.860 0.400 1 19 2 16 ALA CB C 19.300 0.400 1 20 2 16 ALA N N 124.320 0.400 1 21 3 17 ASP H H 8.245 0.020 1 22 3 17 ASP HA H 4.542 0.020 1 23 3 17 ASP HB2 H 2.551 0.020 2 24 3 17 ASP HB3 H 2.674 0.020 2 25 3 17 ASP C C 176.037 0.400 1 26 3 17 ASP CA C 54.302 0.400 1 27 3 17 ASP CB C 41.156 0.400 1 28 3 17 ASP N N 119.190 0.400 1 29 4 18 GLU H H 8.207 0.020 1 30 4 18 GLU HA H 4.231 0.020 1 31 4 18 GLU HB2 H 1.874 0.020 2 32 4 18 GLU HB3 H 1.954 0.020 2 33 4 18 GLU HG2 H 2.182 0.020 2 34 4 18 GLU HG3 H 2.182 0.020 2 35 4 18 GLU C C 176.194 0.400 1 36 4 18 GLU CA C 56.263 0.400 1 37 4 18 GLU CB C 30.430 0.400 1 38 4 18 GLU CG C 36.233 0.400 1 39 4 18 GLU N N 121.060 0.400 1 40 5 19 LYS H H 8.328 0.020 1 41 5 19 LYS HA H 4.385 0.020 1 42 5 19 LYS HB2 H 1.696 0.020 2 43 5 19 LYS HB3 H 1.696 0.020 2 44 5 19 LYS HG2 H 1.438 0.020 2 45 5 19 LYS HG3 H 1.438 0.020 2 46 5 19 LYS HD2 H 1.706 0.020 2 47 5 19 LYS HD3 H 1.706 0.020 2 48 5 19 LYS HE2 H 3.001 0.020 2 49 5 19 LYS HE3 H 3.001 0.020 2 50 5 19 LYS CA C 54.128 0.400 1 51 5 19 LYS CB C 32.221 0.400 1 52 5 19 LYS CG C 24.815 0.400 1 53 5 19 LYS CD C 29.096 0.400 1 54 5 19 LYS CE C 42.202 0.400 1 55 5 19 LYS N N 123.969 0.400 1 56 6 20 PRO HA H 4.386 0.020 1 57 6 20 PRO HB2 H 1.828 0.020 1 58 6 20 PRO HB3 H 2.255 0.020 1 59 6 20 PRO HG2 H 1.993 0.020 2 60 6 20 PRO HG3 H 1.993 0.020 2 61 6 20 PRO HD2 H 3.588 0.020 2 62 6 20 PRO HD3 H 3.802 0.020 2 63 6 20 PRO C C 176.951 0.400 1 64 6 20 PRO CA C 63.655 0.400 1 65 6 20 PRO CB C 32.022 0.400 1 66 6 20 PRO CG C 27.382 0.400 1 67 6 20 PRO CD C 50.696 0.400 1 68 7 21 LYS H H 8.537 0.020 1 69 7 21 LYS HA H 4.222 0.020 1 70 7 21 LYS HB2 H 1.720 0.020 2 71 7 21 LYS HB3 H 1.795 0.020 2 72 7 21 LYS HG2 H 1.454 0.020 2 73 7 21 LYS HG3 H 1.454 0.020 2 74 7 21 LYS HD2 H 1.645 0.020 2 75 7 21 LYS HD3 H 1.645 0.020 2 76 7 21 LYS HE2 H 2.947 0.020 2 77 7 21 LYS HE3 H 2.947 0.020 2 78 7 21 LYS C C 176.743 0.400 1 79 7 21 LYS CA C 56.395 0.400 1 80 7 21 LYS CB C 32.923 0.400 1 81 7 21 LYS CG C 24.778 0.400 1 82 7 21 LYS CD C 28.995 0.400 1 83 7 21 LYS CE C 42.155 0.400 1 84 7 21 LYS N N 122.487 0.400 1 85 8 22 GLU H H 8.496 0.020 1 86 8 22 GLU HA H 4.228 0.020 1 87 8 22 GLU HB2 H 1.906 0.020 2 88 8 22 GLU HB3 H 1.906 0.020 2 89 8 22 GLU HG2 H 2.205 0.020 2 90 8 22 GLU HG3 H 2.205 0.020 2 91 8 22 GLU C C 176.850 0.400 1 92 8 22 GLU CA C 56.473 0.400 1 93 8 22 GLU CB C 30.307 0.400 1 94 8 22 GLU CG C 36.233 0.400 1 95 8 22 GLU N N 122.117 0.400 1 96 9 23 GLY H H 8.481 0.020 1 97 9 23 GLY HA2 H 3.938 0.020 2 98 9 23 GLY HA3 H 3.938 0.020 2 99 9 23 GLY C C 173.905 0.400 1 100 9 23 GLY CA C 45.257 0.400 1 101 9 23 GLY N N 110.368 0.400 1 102 10 24 VAL H H 7.994 0.020 1 103 10 24 VAL HA H 4.073 0.020 1 104 10 24 VAL HB H 2.022 0.020 1 105 10 24 VAL HG1 H 0.892 0.020 2 106 10 24 VAL HG2 H 0.892 0.020 2 107 10 24 VAL C C 176.228 0.400 1 108 10 24 VAL CA C 62.303 0.400 1 109 10 24 VAL CB C 32.727 0.400 1 110 10 24 VAL CG1 C 21.148 0.400 1 111 10 24 VAL CG2 C 20.620 0.400 1 112 10 24 VAL N N 119.658 0.400 1 113 11 25 LYS H H 8.547 0.020 1 114 11 25 LYS HA H 4.389 0.020 1 115 11 25 LYS HB2 H 1.811 0.020 2 116 11 25 LYS HB3 H 1.730 0.020 2 117 11 25 LYS HG2 H 1.381 0.020 2 118 11 25 LYS HG3 H 1.381 0.020 2 119 11 25 LYS HD2 H 1.645 0.020 2 120 11 25 LYS HD3 H 1.645 0.020 2 121 11 25 LYS HE2 H 2.936 0.020 2 122 11 25 LYS HE3 H 2.936 0.020 2 123 11 25 LYS C C 176.707 0.400 1 124 11 25 LYS CA C 56.141 0.400 1 125 11 25 LYS CB C 32.958 0.400 1 126 11 25 LYS CG C 24.766 0.400 1 127 11 25 LYS CD C 28.912 0.400 1 128 11 25 LYS CE C 42.155 0.400 1 129 11 25 LYS N N 125.993 0.400 1 130 12 26 THR H H 8.270 0.020 1 131 12 26 THR HA H 4.271 0.020 1 132 12 26 THR HB H 4.172 0.020 1 133 12 26 THR HG2 H 1.151 0.020 1 134 12 26 THR C C 174.495 0.400 1 135 12 26 THR CA C 61.932 0.400 1 136 12 26 THR CB C 69.757 0.400 1 137 12 26 THR CG2 C 21.642 0.400 1 138 12 26 THR N N 116.456 0.400 1 139 13 27 GLU H H 8.527 0.020 1 140 13 27 GLU HA H 4.260 0.020 1 141 13 27 GLU HB2 H 1.893 0.020 2 142 13 27 GLU HB3 H 1.893 0.020 2 143 13 27 GLU HG2 H 2.231 0.020 2 144 13 27 GLU HG3 H 2.231 0.020 2 145 13 27 GLU C C 175.984 0.400 1 146 13 27 GLU CA C 56.475 0.400 1 147 13 27 GLU CB C 30.476 0.400 1 148 13 27 GLU CG C 36.167 0.400 1 149 13 27 GLU N N 123.255 0.400 1 150 14 28 ASN H H 8.544 0.020 1 151 14 28 ASN HA H 4.916 0.020 1 152 14 28 ASN HB2 H 2.614 0.020 2 153 14 28 ASN HB3 H 2.872 0.020 2 154 14 28 ASN HD21 H 7.585 0.020 2 155 14 28 ASN HD22 H 6.981 0.020 2 156 14 28 ASN C C 174.762 0.400 1 157 14 28 ASN CA C 52.804 0.400 1 158 14 28 ASN CB C 38.755 0.400 1 159 14 28 ASN N N 120.049 0.400 1 160 14 28 ASN ND2 N 111.874 0.400 1 161 15 29 ASN H H 8.642 0.020 1 162 15 29 ASN HA H 4.641 0.020 1 163 15 29 ASN HB2 H 2.801 0.020 2 164 15 29 ASN HB3 H 2.801 0.020 2 165 15 29 ASN HD21 H 7.663 0.020 2 166 15 29 ASN HD22 H 6.940 0.020 2 167 15 29 ASN C C 174.866 0.400 1 168 15 29 ASN CA C 53.538 0.400 1 169 15 29 ASN CB C 38.994 0.400 1 170 15 29 ASN N N 120.464 0.400 1 171 15 29 ASN ND2 N 113.312 0.400 1 172 16 30 ASP H H 8.366 0.020 1 173 16 30 ASP HA H 4.560 0.020 1 174 16 30 ASP HB2 H 2.640 0.020 2 175 16 30 ASP HB3 H 2.640 0.020 2 176 16 30 ASP C C 175.853 0.400 1 177 16 30 ASP CA C 54.473 0.400 1 178 16 30 ASP CB C 40.958 0.400 1 179 16 30 ASP N N 119.811 0.400 1 180 17 31 HIS H H 8.173 0.020 1 181 17 31 HIS HA H 4.814 0.020 1 182 17 31 HIS HB2 H 2.896 0.020 1 183 17 31 HIS HB3 H 2.770 0.020 1 184 17 31 HIS HD2 H 6.569 0.020 1 185 17 31 HIS HE1 H 7.824 0.020 1 186 17 31 HIS C C 174.959 0.400 1 187 17 31 HIS CA C 57.197 0.400 1 188 17 31 HIS CB C 31.998 0.400 1 189 17 31 HIS CD2 C 121.503 0.400 1 190 17 31 HIS CE1 C 138.585 0.400 1 191 17 31 HIS N N 116.999 0.400 1 192 18 32 ILE H H 9.126 0.020 1 193 18 32 ILE HA H 4.602 0.020 1 194 18 32 ILE HB H 1.586 0.020 1 195 18 32 ILE HG12 H 0.855 0.020 1 196 18 32 ILE HG13 H 1.304 0.020 1 197 18 32 ILE HG2 H 0.707 0.020 1 198 18 32 ILE HD1 H 0.459 0.020 1 199 18 32 ILE C C 172.723 0.400 1 200 18 32 ILE CA C 59.748 0.400 1 201 18 32 ILE CB C 42.222 0.400 1 202 18 32 ILE CG1 C 26.395 0.400 1 203 18 32 ILE CG2 C 16.813 0.400 1 204 18 32 ILE CD1 C 14.503 0.400 1 205 18 32 ILE N N 117.863 0.400 1 206 19 33 ASN H H 8.995 0.020 1 207 19 33 ASN HA H 5.440 0.020 1 208 19 33 ASN HB2 H 2.680 0.020 1 209 19 33 ASN HB3 H 2.528 0.020 1 210 19 33 ASN HD21 H 6.794 0.020 1 211 19 33 ASN HD22 H 8.073 0.020 1 212 19 33 ASN C C 174.625 0.400 1 213 19 33 ASN CA C 52.278 0.400 1 214 19 33 ASN CB C 40.278 0.400 1 215 19 33 ASN N N 122.648 0.400 1 216 19 33 ASN ND2 N 114.909 0.400 1 217 20 34 LEU H H 9.035 0.020 1 218 20 34 LEU HA H 5.082 0.020 1 219 20 34 LEU HB2 H 1.399 0.020 1 220 20 34 LEU HB3 H 1.174 0.020 1 221 20 34 LEU HG H 1.388 0.020 1 222 20 34 LEU HD1 H 0.618 0.020 2 223 20 34 LEU HD2 H 0.823 0.020 2 224 20 34 LEU C C 175.761 0.400 1 225 20 34 LEU CA C 52.925 0.400 1 226 20 34 LEU CB C 46.767 0.400 1 227 20 34 LEU CG C 27.075 0.400 1 228 20 34 LEU CD1 C 26.662 0.400 1 229 20 34 LEU CD2 C 24.339 0.400 1 230 20 34 LEU N N 123.387 0.400 1 231 21 35 LYS H H 8.635 0.020 1 232 21 35 LYS HA H 4.884 0.020 1 233 21 35 LYS HB2 H 1.897 0.020 1 234 21 35 LYS HB3 H 1.511 0.020 1 235 21 35 LYS HG2 H 1.211 0.020 1 236 21 35 LYS HG3 H 1.241 0.020 1 237 21 35 LYS HD2 H 1.552 0.020 2 238 21 35 LYS HD3 H 1.552 0.020 2 239 21 35 LYS HE2 H 2.826 0.020 1 240 21 35 LYS HE3 H 2.870 0.020 1 241 21 35 LYS C C 175.198 0.400 1 242 21 35 LYS CA C 55.059 0.400 1 243 21 35 LYS CB C 34.531 0.400 1 244 21 35 LYS CG C 25.823 0.400 1 245 21 35 LYS CD C 29.229 0.400 1 246 21 35 LYS CE C 42.031 0.400 1 247 21 35 LYS N N 120.540 0.400 1 248 22 36 VAL H H 9.189 0.020 1 249 22 36 VAL HA H 4.897 0.020 1 250 22 36 VAL HB H 1.998 0.020 1 251 22 36 VAL HG1 H 0.049 0.020 2 252 22 36 VAL HG2 H 0.731 0.020 2 253 22 36 VAL C C 175.445 0.400 1 254 22 36 VAL CA C 61.230 0.400 1 255 22 36 VAL CB C 32.552 0.400 1 256 22 36 VAL CG1 C 22.514 0.400 1 257 22 36 VAL CG2 C 21.768 0.400 1 258 22 36 VAL N N 121.584 0.400 1 259 23 37 ALA H H 9.296 0.020 1 260 23 37 ALA HA H 5.255 0.020 1 261 23 37 ALA HB H 1.383 0.020 1 262 23 37 ALA C C 176.943 0.400 1 263 23 37 ALA CA C 50.797 0.400 1 264 23 37 ALA CB C 21.092 0.400 1 265 23 37 ALA N N 133.039 0.400 1 266 24 38 GLY H H 8.625 0.020 1 267 24 38 GLY HA2 H 4.562 0.020 1 268 24 38 GLY HA3 H 3.759 0.020 1 269 24 38 GLY C C 175.915 0.400 1 270 24 38 GLY CA C 43.817 0.400 1 271 24 38 GLY N N 109.970 0.400 1 272 25 39 GLN H H 9.022 0.020 1 273 25 39 GLN HA H 4.156 0.020 1 274 25 39 GLN HB2 H 2.201 0.020 1 275 25 39 GLN HB3 H 2.034 0.020 1 276 25 39 GLN HG2 H 2.429 0.020 2 277 25 39 GLN HG3 H 2.429 0.020 2 278 25 39 GLN HE21 H 7.626 0.020 1 279 25 39 GLN HE22 H 7.023 0.020 1 280 25 39 GLN C C 175.932 0.400 1 281 25 39 GLN CA C 57.781 0.400 1 282 25 39 GLN CB C 28.739 0.400 1 283 25 39 GLN CG C 34.772 0.400 1 284 25 39 GLN N N 120.800 0.400 1 285 25 39 GLN NE2 N 114.285 0.400 1 286 26 40 ASP H H 8.293 0.020 1 287 26 40 ASP HA H 4.498 0.020 1 288 26 40 ASP HB2 H 3.037 0.020 1 289 26 40 ASP HB3 H 2.648 0.020 1 290 26 40 ASP C C 176.862 0.400 1 291 26 40 ASP CA C 53.118 0.400 1 292 26 40 ASP CB C 40.072 0.400 1 293 26 40 ASP N N 116.961 0.400 1 294 27 41 GLY H H 7.899 0.020 1 295 27 41 GLY HA2 H 4.279 0.020 1 296 27 41 GLY HA3 H 3.718 0.020 1 297 27 41 GLY C C 174.270 0.400 1 298 27 41 GLY CA C 45.255 0.400 1 299 27 41 GLY N N 108.386 0.400 1 300 28 42 SER H H 8.020 0.020 1 301 28 42 SER HA H 4.325 0.020 1 302 28 42 SER HB2 H 3.852 0.020 2 303 28 42 SER HB3 H 3.907 0.020 2 304 28 42 SER C C 174.488 0.400 1 305 28 42 SER CA C 58.470 0.400 1 306 28 42 SER CB C 63.786 0.400 1 307 28 42 SER N N 116.956 0.400 1 308 29 43 VAL H H 8.600 0.020 1 309 29 43 VAL HA H 4.954 0.020 1 310 29 43 VAL HB H 1.925 0.020 1 311 29 43 VAL HG1 H 0.820 0.020 2 312 29 43 VAL HG2 H 0.915 0.020 2 313 29 43 VAL C C 175.460 0.400 1 314 29 43 VAL CA C 61.983 0.400 1 315 29 43 VAL CB C 35.080 0.400 1 316 29 43 VAL CG1 C 21.863 0.400 1 317 29 43 VAL CG2 C 21.332 0.400 1 318 29 43 VAL N N 122.589 0.400 1 319 30 44 VAL H H 8.624 0.020 1 320 30 44 VAL HA H 4.346 0.020 1 321 30 44 VAL HB H 2.071 0.020 1 322 30 44 VAL HG1 H 0.761 0.020 2 323 30 44 VAL HG2 H 1.047 0.020 2 324 30 44 VAL C C 174.278 0.400 1 325 30 44 VAL CA C 60.939 0.400 1 326 30 44 VAL CB C 34.937 0.400 1 327 30 44 VAL CG1 C 22.706 0.400 1 328 30 44 VAL CG2 C 21.507 0.400 1 329 30 44 VAL N N 127.343 0.400 1 330 31 45 GLN H H 8.513 0.020 1 331 31 45 GLN HA H 5.187 0.020 1 332 31 45 GLN HB2 H 2.044 0.020 1 333 31 45 GLN HB3 H 1.818 0.020 1 334 31 45 GLN HG2 H 2.198 0.020 1 335 31 45 GLN HG3 H 2.101 0.020 1 336 31 45 GLN HE21 H 6.928 0.020 1 337 31 45 GLN HE22 H 7.427 0.020 1 338 31 45 GLN C C 174.809 0.400 1 339 31 45 GLN CA C 55.144 0.400 1 340 31 45 GLN CB C 31.136 0.400 1 341 31 45 GLN CG C 34.650 0.400 1 342 31 45 GLN N N 125.247 0.400 1 343 31 45 GLN NE2 N 111.891 0.400 1 344 32 46 PHE H H 9.097 0.020 1 345 32 46 PHE HA H 4.691 0.020 1 346 32 46 PHE HB2 H 2.517 0.020 1 347 32 46 PHE HB3 H 2.938 0.020 1 348 32 46 PHE HD1 H 7.064 0.020 1 349 32 46 PHE HD2 H 7.064 0.020 1 350 32 46 PHE HE1 H 7.188 0.020 1 351 32 46 PHE HE2 H 7.188 0.020 1 352 32 46 PHE HZ H 7.251 0.020 1 353 32 46 PHE C C 173.558 0.400 1 354 32 46 PHE CA C 57.443 0.400 1 355 32 46 PHE CB C 44.781 0.400 1 356 32 46 PHE CD1 C 132.140 0.400 1 357 32 46 PHE CD2 C 132.114 0.400 1 358 32 46 PHE CE1 C 132.153 0.400 1 359 32 46 PHE CE2 C 132.153 0.400 1 360 32 46 PHE CZ C 129.789 0.400 1 361 32 46 PHE N N 121.088 0.400 1 362 33 47 LYS H H 8.483 0.020 1 363 33 47 LYS HA H 5.324 0.020 1 364 33 47 LYS HB2 H 1.557 0.020 2 365 33 47 LYS HB3 H 1.622 0.020 2 366 33 47 LYS HG2 H 1.159 0.020 1 367 33 47 LYS HG3 H 1.281 0.020 1 368 33 47 LYS HD2 H 1.393 0.020 2 369 33 47 LYS HD3 H 1.393 0.020 2 370 33 47 LYS HE2 H 2.630 0.020 2 371 33 47 LYS HE3 H 2.630 0.020 2 372 33 47 LYS C C 176.085 0.400 1 373 33 47 LYS CA C 55.539 0.400 1 374 33 47 LYS CB C 33.892 0.400 1 375 33 47 LYS CG C 24.896 0.400 1 376 33 47 LYS CD C 29.211 0.400 1 377 33 47 LYS CE C 41.582 0.400 1 378 33 47 LYS N N 123.041 0.400 1 379 34 48 ILE H H 8.956 0.020 1 380 34 48 ILE HA H 4.841 0.020 1 381 34 48 ILE HB H 1.796 0.020 1 382 34 48 ILE HG12 H 1.450 0.020 1 383 34 48 ILE HG13 H 1.305 0.020 1 384 34 48 ILE HG2 H 0.770 0.020 1 385 34 48 ILE HD1 H 0.661 0.020 1 386 34 48 ILE C C 173.613 0.400 1 387 34 48 ILE CA C 59.376 0.400 1 388 34 48 ILE CB C 42.373 0.400 1 389 34 48 ILE CG1 C 26.622 0.400 1 390 34 48 ILE CG2 C 16.475 0.400 1 391 34 48 ILE CD1 C 14.436 0.400 1 392 34 48 ILE N N 122.444 0.400 1 393 35 49 LYS H H 8.308 0.020 1 394 35 49 LYS HA H 4.445 0.020 1 395 35 49 LYS HB2 H 1.725 0.020 1 396 35 49 LYS HB3 H 1.789 0.020 1 397 35 49 LYS HG2 H 1.179 0.020 1 398 35 49 LYS HG3 H 0.697 0.020 1 399 35 49 LYS HD2 H 1.496 0.020 2 400 35 49 LYS HD3 H 1.496 0.020 2 401 35 49 LYS HE2 H 2.825 0.020 2 402 35 49 LYS HE3 H 2.858 0.020 2 403 35 49 LYS C C 178.547 0.400 1 404 35 49 LYS CA C 56.904 0.400 1 405 35 49 LYS CB C 32.287 0.400 1 406 35 49 LYS CG C 25.989 0.400 1 407 35 49 LYS CD C 29.324 0.400 1 408 35 49 LYS CE C 42.031 0.400 1 409 35 49 LYS N N 123.703 0.400 1 410 36 50 ARG H H 8.129 0.020 1 411 36 50 ARG HA H 3.587 0.020 1 412 36 50 ARG HB2 H 1.257 0.020 1 413 36 50 ARG HB3 H 1.460 0.020 1 414 36 50 ARG HG2 H 1.520 0.020 1 415 36 50 ARG HG3 H 1.452 0.020 1 416 36 50 ARG HD2 H 3.143 0.020 1 417 36 50 ARG HD3 H 3.240 0.020 1 418 36 50 ARG HE H 7.308 0.020 1 419 36 50 ARG C C 175.775 0.400 1 420 36 50 ARG CA C 59.783 0.400 1 421 36 50 ARG CB C 29.821 0.400 1 422 36 50 ARG CG C 30.082 0.400 1 423 36 50 ARG CD C 42.977 0.400 1 424 36 50 ARG N N 117.958 0.400 1 425 36 50 ARG NE N 83.975 0.400 1 426 37 51 HIS H H 7.841 0.020 1 427 37 51 HIS HA H 4.772 0.020 1 428 37 51 HIS HB2 H 3.373 0.020 2 429 37 51 HIS HB3 H 2.888 0.020 2 430 37 51 HIS HD2 H 7.106 0.020 1 431 37 51 HIS HE1 H 7.819 0.020 1 432 37 51 HIS C C 174.653 0.400 1 433 37 51 HIS CA C 55.236 0.400 1 434 37 51 HIS CB C 29.548 0.400 1 435 37 51 HIS CD2 C 120.004 0.400 1 436 37 51 HIS CE1 C 137.906 0.400 1 437 37 51 HIS N N 111.513 0.400 1 438 38 52 THR H H 7.419 0.020 1 439 38 52 THR HA H 4.517 0.020 1 440 38 52 THR HB H 4.059 0.020 1 441 38 52 THR HG2 H 1.390 0.020 1 442 38 52 THR CA C 60.821 0.400 1 443 38 52 THR CB C 70.531 0.400 1 444 38 52 THR CG2 C 21.716 0.400 1 445 38 52 THR N N 121.521 0.400 1 446 39 53 PRO HA H 4.230 0.020 1 447 39 53 PRO HB2 H 2.275 0.020 1 448 39 53 PRO HB3 H 2.037 0.020 1 449 39 53 PRO HG2 H 1.912 0.020 1 450 39 53 PRO HG3 H 2.092 0.020 1 451 39 53 PRO HD2 H 3.957 0.020 1 452 39 53 PRO HD3 H 3.697 0.020 1 453 39 53 PRO C C 178.309 0.400 1 454 39 53 PRO CA C 62.740 0.400 1 455 39 53 PRO CB C 32.169 0.400 1 456 39 53 PRO CG C 28.012 0.400 1 457 39 53 PRO CD C 51.076 0.400 1 458 40 54 LEU H H 9.090 0.020 1 459 40 54 LEU HA H 3.759 0.020 1 460 40 54 LEU HB2 H 1.673 0.020 1 461 40 54 LEU HB3 H 1.021 0.020 1 462 40 54 LEU HG H 1.486 0.020 1 463 40 54 LEU HD1 H 0.544 0.020 2 464 40 54 LEU HD2 H 0.587 0.020 2 465 40 54 LEU C C 177.273 0.400 1 466 40 54 LEU CA C 57.418 0.400 1 467 40 54 LEU CB C 41.588 0.400 1 468 40 54 LEU CG C 29.171 0.400 1 469 40 54 LEU CD1 C 26.563 0.400 1 470 40 54 LEU CD2 C 24.667 0.400 1 471 40 54 LEU N N 122.451 0.400 1 472 41 55 SER H H 8.413 0.020 1 473 41 55 SER HA H 3.919 0.020 1 474 41 55 SER CA C 61.943 0.400 1 475 41 55 SER N N 116.008 0.400 1 476 42 56 ALY H H 7.658 0.020 1 477 42 56 ALY HB2 H 1.708 0.020 1 478 42 56 ALY HB3 H 1.843 0.020 1 479 42 56 ALY HCA H 3.926 0.020 1 480 42 56 ALY HD2 H 1.515 0.020 2 481 42 56 ALY HD3 H 1.515 0.020 2 482 42 56 ALY HE2 H 3.186 0.020 2 483 42 56 ALY HE3 H 3.186 0.020 2 484 42 56 ALY HG2 H 1.446 0.020 1 485 42 56 ALY HG3 H 1.340 0.020 1 486 42 56 ALY HH31 H 1.984 0.020 1 487 42 56 ALY HH32 H 1.984 0.020 1 488 42 56 ALY HH33 H 1.984 0.020 1 489 42 56 ALY HZ H 8.013 0.020 1 490 43 57 LEU H H 6.847 0.020 1 491 43 57 LEU HA H 3.535 0.020 1 492 43 57 LEU HB2 H 1.324 0.020 1 493 43 57 LEU HB3 H 1.410 0.020 1 494 43 57 LEU HG H 0.642 0.020 1 495 43 57 LEU HD1 H 0.355 0.020 2 496 43 57 LEU HD2 H 0.150 0.020 2 497 43 57 LEU C C 177.280 0.400 1 498 43 57 LEU CA C 57.897 0.400 1 499 43 57 LEU CB C 42.131 0.400 1 500 43 57 LEU CG C 26.396 0.400 1 501 43 57 LEU CD1 C 27.476 0.400 1 502 43 57 LEU CD2 C 24.053 0.400 1 503 43 57 LEU N N 121.681 0.400 1 504 44 58 MET H H 8.252 0.020 1 505 44 58 MET HA H 3.255 0.020 1 506 44 58 MET HB2 H 1.660 0.020 2 507 44 58 MET HB3 H 1.660 0.020 2 508 44 58 MET HG2 H 0.221 0.020 1 509 44 58 MET HG3 H 1.839 0.020 1 510 44 58 MET HE H 1.466 0.020 1 511 44 58 MET C C 177.827 0.400 1 512 44 58 MET CA C 59.597 0.400 1 513 44 58 MET CB C 32.771 0.400 1 514 44 58 MET CG C 31.432 0.400 1 515 44 58 MET CE C 17.560 0.400 1 516 44 58 MET N N 119.125 0.400 1 517 45 59 LYS H H 8.265 0.020 1 518 45 59 LYS HA H 3.981 0.020 1 519 45 59 LYS HB2 H 1.819 0.020 2 520 45 59 LYS HB3 H 1.819 0.020 2 521 45 59 LYS HG2 H 1.382 0.020 1 522 45 59 LYS HG3 H 1.558 0.020 1 523 45 59 LYS HD2 H 1.635 0.020 2 524 45 59 LYS HD3 H 1.635 0.020 2 525 45 59 LYS HE2 H 2.939 0.020 2 526 45 59 LYS HE3 H 2.939 0.020 2 527 45 59 LYS C C 178.800 0.400 1 528 45 59 LYS CA C 59.893 0.400 1 529 45 59 LYS CB C 32.637 0.400 1 530 45 59 LYS CG C 25.724 0.400 1 531 45 59 LYS CD C 29.341 0.400 1 532 45 59 LYS CE C 42.155 0.400 1 533 45 59 LYS N N 118.685 0.400 1 534 46 60 ALA H H 7.517 0.020 1 535 46 60 ALA HA H 4.235 0.020 1 536 46 60 ALA HB H 1.502 0.020 1 537 46 60 ALA C C 180.765 0.400 1 538 46 60 ALA CA C 55.038 0.400 1 539 46 60 ALA CB C 18.471 0.400 1 540 46 60 ALA N N 121.734 0.400 1 541 47 61 TYR H H 8.854 0.020 1 542 47 61 TYR HA H 4.075 0.020 1 543 47 61 TYR HB2 H 3.268 0.020 1 544 47 61 TYR HB3 H 3.019 0.020 1 545 47 61 TYR HD1 H 7.068 0.020 1 546 47 61 TYR HD2 H 7.068 0.020 1 547 47 61 TYR HE1 H 6.639 0.020 1 548 47 61 TYR HE2 H 6.639 0.020 1 549 47 61 TYR C C 176.899 0.400 1 550 47 61 TYR CA C 63.026 0.400 1 551 47 61 TYR CB C 38.321 0.400 1 552 47 61 TYR CD1 C 131.890 0.400 1 553 47 61 TYR CE1 C 118.725 0.400 1 554 47 61 TYR CE2 C 118.725 0.400 1 555 47 61 TYR N N 120.221 0.400 1 556 48 62 CYS H H 8.383 0.020 1 557 48 62 CYS HA H 3.760 0.020 1 558 48 62 CYS HB2 H 3.082 0.020 2 559 48 62 CYS HB3 H 3.173 0.020 2 560 48 62 CYS C C 177.235 0.400 1 561 48 62 CYS CA C 65.839 0.400 1 562 48 62 CYS CB C 26.144 0.400 1 563 48 62 CYS N N 117.142 0.400 1 564 49 63 GLU H H 8.290 0.020 1 565 49 63 GLU HA H 4.058 0.020 1 566 49 63 GLU HB2 H 2.134 0.020 1 567 49 63 GLU HB3 H 2.051 0.020 1 568 49 63 GLU HG2 H 2.238 0.020 1 569 49 63 GLU HG3 H 2.430 0.020 1 570 49 63 GLU C C 179.258 0.400 1 571 49 63 GLU CA C 59.171 0.400 1 572 49 63 GLU CB C 29.547 0.400 1 573 49 63 GLU CG C 36.427 0.400 1 574 49 63 GLU N N 118.743 0.400 1 575 50 64 ARG H H 8.023 0.020 1 576 50 64 ARG HA H 4.058 0.020 1 577 50 64 ARG HB2 H 1.909 0.020 1 578 50 64 ARG HB3 H 1.989 0.020 1 579 50 64 ARG HG2 H 1.772 0.020 2 580 50 64 ARG HG3 H 1.772 0.020 2 581 50 64 ARG HD2 H 3.119 0.020 2 582 50 64 ARG HD3 H 3.170 0.020 2 583 50 64 ARG C C 178.106 0.400 1 584 50 64 ARG CA C 58.761 0.400 1 585 50 64 ARG CB C 30.096 0.400 1 586 50 64 ARG CG C 26.911 0.400 1 587 50 64 ARG CD C 43.553 0.400 1 588 50 64 ARG N N 119.685 0.400 1 589 51 65 GLN H H 7.772 0.020 1 590 51 65 GLN HA H 4.251 0.020 1 591 51 65 GLN HB2 H 1.355 0.020 1 592 51 65 GLN HB3 H 1.986 0.020 1 593 51 65 GLN HG2 H 1.632 0.020 2 594 51 65 GLN HG3 H 1.632 0.020 2 595 51 65 GLN HE21 H 6.721 0.020 1 596 51 65 GLN HE22 H 6.785 0.020 1 597 51 65 GLN C C 176.187 0.400 1 598 51 65 GLN CA C 54.707 0.400 1 599 51 65 GLN CB C 30.489 0.400 1 600 51 65 GLN CG C 33.597 0.400 1 601 51 65 GLN N N 112.549 0.400 1 602 51 65 GLN NE2 N 109.398 0.400 1 603 52 66 GLY H H 7.720 0.020 1 604 52 66 GLY HA2 H 3.901 0.020 2 605 52 66 GLY HA3 H 3.901 0.020 2 606 52 66 GLY C C 174.549 0.400 1 607 52 66 GLY CA C 46.781 0.400 1 608 52 66 GLY N N 109.944 0.400 1 609 53 67 LEU H H 8.069 0.020 1 610 53 67 LEU HA H 4.676 0.020 1 611 53 67 LEU HB2 H 1.366 0.020 1 612 53 67 LEU HB3 H 1.465 0.020 1 613 53 67 LEU HG H 1.348 0.020 1 614 53 67 LEU HD1 H 0.824 0.020 2 615 53 67 LEU HD2 H 0.778 0.020 2 616 53 67 LEU C C 175.849 0.400 1 617 53 67 LEU CA C 53.119 0.400 1 618 53 67 LEU CB C 45.978 0.400 1 619 53 67 LEU CG C 26.363 0.400 1 620 53 67 LEU CD1 C 26.314 0.400 1 621 53 67 LEU CD2 C 22.597 0.400 1 622 53 67 LEU N N 119.085 0.400 1 623 54 68 SER H H 8.533 0.020 1 624 54 68 SER HA H 4.729 0.020 1 625 54 68 SER HB2 H 3.787 0.020 1 626 54 68 SER HB3 H 3.945 0.020 1 627 54 68 SER C C 175.812 0.400 1 628 54 68 SER CA C 56.303 0.400 1 629 54 68 SER CB C 64.431 0.400 1 630 54 68 SER N N 114.706 0.400 1 631 55 69 MET H H 9.001 0.020 1 632 55 69 MET HA H 4.308 0.020 1 633 55 69 MET HB2 H 2.132 0.020 1 634 55 69 MET HB3 H 2.737 0.020 1 635 55 69 MET HG2 H 2.709 0.020 2 636 55 69 MET HG3 H 2.709 0.020 2 637 55 69 MET HE H 2.074 0.020 1 638 55 69 MET C C 177.494 0.400 1 639 55 69 MET CA C 57.852 0.400 1 640 55 69 MET CB C 32.631 0.400 1 641 55 69 MET CG C 32.925 0.400 1 642 55 69 MET CE C 16.994 0.400 1 643 55 69 MET N N 126.367 0.400 1 644 56 70 ARG H H 8.040 0.020 1 645 56 70 ARG HA H 4.272 0.020 1 646 56 70 ARG HB2 H 1.887 0.020 2 647 56 70 ARG HB3 H 1.781 0.020 2 648 56 70 ARG HG2 H 1.650 0.020 2 649 56 70 ARG HG3 H 1.650 0.020 2 650 56 70 ARG HD2 H 3.199 0.020 2 651 56 70 ARG HD3 H 3.199 0.020 2 652 56 70 ARG HE H 7.228 0.020 1 653 56 70 ARG C C 177.455 0.400 1 654 56 70 ARG CA C 57.484 0.400 1 655 56 70 ARG CB C 30.111 0.400 1 656 56 70 ARG CG C 27.285 0.400 1 657 56 70 ARG CD C 43.059 0.400 1 658 56 70 ARG N N 114.272 0.400 1 659 56 70 ARG NE N 84.995 0.400 1 660 57 71 GLN H H 7.833 0.020 1 661 57 71 GLN HA H 4.440 0.020 1 662 57 71 GLN HB2 H 2.342 0.020 1 663 57 71 GLN HB3 H 2.189 0.020 1 664 57 71 GLN HG2 H 2.396 0.020 1 665 57 71 GLN HG3 H 2.317 0.020 1 666 57 71 GLN HE21 H 7.592 0.020 1 667 57 71 GLN HE22 H 6.944 0.020 1 668 57 71 GLN C C 175.209 0.400 1 669 57 71 GLN CA C 55.887 0.400 1 670 57 71 GLN CB C 31.048 0.400 1 671 57 71 GLN CG C 34.753 0.400 1 672 57 71 GLN N N 115.694 0.400 1 673 57 71 GLN NE2 N 112.029 0.400 1 674 58 72 ILE H H 7.329 0.020 1 675 58 72 ILE HA H 4.977 0.020 1 676 58 72 ILE HB H 1.642 0.020 1 677 58 72 ILE HG12 H 1.191 0.020 1 678 58 72 ILE HG13 H 1.143 0.020 1 679 58 72 ILE HG2 H 0.628 0.020 1 680 58 72 ILE HD1 H 0.695 0.020 1 681 58 72 ILE C C 174.254 0.400 1 682 58 72 ILE CA C 58.984 0.400 1 683 58 72 ILE CB C 41.251 0.400 1 684 58 72 ILE CG1 C 25.489 0.400 1 685 58 72 ILE CG2 C 19.139 0.400 1 686 58 72 ILE CD1 C 14.627 0.400 1 687 58 72 ILE N N 115.201 0.400 1 688 59 73 ARG H H 8.483 0.020 1 689 59 73 ARG HA H 4.615 0.020 1 690 59 73 ARG HB2 H 1.721 0.020 1 691 59 73 ARG HB3 H 1.336 0.020 1 692 59 73 ARG HG2 H 1.445 0.020 1 693 59 73 ARG HG3 H 1.497 0.020 1 694 59 73 ARG HD2 H 3.142 0.020 1 695 59 73 ARG HD3 H 3.256 0.020 1 696 59 73 ARG HE H 7.378 0.020 1 697 59 73 ARG C C 173.701 0.400 1 698 59 73 ARG CA C 53.767 0.400 1 699 59 73 ARG CB C 33.293 0.400 1 700 59 73 ARG CG C 26.797 0.400 1 701 59 73 ARG CD C 43.224 0.400 1 702 59 73 ARG N N 121.124 0.400 1 703 59 73 ARG NE N 84.023 0.400 1 704 60 74 PHE H H 9.071 0.020 1 705 60 74 PHE HA H 5.321 0.020 1 706 60 74 PHE HB2 H 2.854 0.020 1 707 60 74 PHE HB3 H 2.592 0.020 1 708 60 74 PHE HD1 H 7.047 0.020 1 709 60 74 PHE HD2 H 7.047 0.020 1 710 60 74 PHE HE1 H 6.840 0.020 1 711 60 74 PHE HE2 H 6.840 0.020 1 712 60 74 PHE HZ H 7.224 0.020 1 713 60 74 PHE C C 176.036 0.400 1 714 60 74 PHE CA C 56.174 0.400 1 715 60 74 PHE CB C 41.686 0.400 1 716 60 74 PHE CD1 C 132.271 0.400 1 717 60 74 PHE CD2 C 132.271 0.400 1 718 60 74 PHE CE1 C 130.718 0.400 1 719 60 74 PHE CE2 C 130.718 0.400 1 720 60 74 PHE CZ C 130.887 0.400 1 721 60 74 PHE N N 120.142 0.400 1 722 61 75 ARG H H 9.561 0.020 1 723 61 75 ARG HA H 5.215 0.020 1 724 61 75 ARG HB2 H 1.539 0.020 1 725 61 75 ARG HB3 H 1.724 0.020 1 726 61 75 ARG HG2 H 1.279 0.020 1 727 61 75 ARG HG3 H 1.405 0.020 1 728 61 75 ARG HD2 H 2.679 0.020 1 729 61 75 ARG HD3 H 2.717 0.020 1 730 61 75 ARG HE H 7.166 0.020 1 731 61 75 ARG C C 173.704 0.400 1 732 61 75 ARG CA C 54.878 0.400 1 733 61 75 ARG CB C 35.974 0.400 1 734 61 75 ARG CG C 27.779 0.400 1 735 61 75 ARG CD C 43.633 0.400 1 736 61 75 ARG N N 121.928 0.400 1 737 61 75 ARG NE N 83.645 0.400 1 738 62 76 PHE H H 9.005 0.020 1 739 62 76 PHE HA H 5.322 0.020 1 740 62 76 PHE HB2 H 2.936 0.020 1 741 62 76 PHE HB3 H 2.832 0.020 1 742 62 76 PHE HD1 H 7.347 0.020 1 743 62 76 PHE HD2 H 7.347 0.020 1 744 62 76 PHE HE1 H 7.299 0.020 1 745 62 76 PHE HE2 H 7.299 0.020 1 746 62 76 PHE HZ H 7.320 0.020 1 747 62 76 PHE C C 175.236 0.400 1 748 62 76 PHE CA C 55.932 0.400 1 749 62 76 PHE CB C 41.890 0.400 1 750 62 76 PHE CD1 C 131.795 0.400 1 751 62 76 PHE CD2 C 131.795 0.400 1 752 62 76 PHE CE1 C 131.563 0.400 1 753 62 76 PHE CE2 C 131.541 0.400 1 754 62 76 PHE CZ C 130.943 0.400 1 755 62 76 PHE N N 120.285 0.400 1 756 63 77 ASP H H 9.509 0.020 1 757 63 77 ASP HA H 4.010 0.020 1 758 63 77 ASP HB2 H 2.613 0.020 1 759 63 77 ASP HB3 H 1.420 0.020 1 760 63 77 ASP C C 175.892 0.400 1 761 63 77 ASP CA C 54.508 0.400 1 762 63 77 ASP CB C 39.218 0.400 1 763 63 77 ASP N N 132.111 0.400 1 764 64 78 GLY H H 8.729 0.020 1 765 64 78 GLY HA2 H 3.466 0.020 1 766 64 78 GLY HA3 H 4.135 0.020 1 767 64 78 GLY C C 173.987 0.400 1 768 64 78 GLY CA C 45.258 0.400 1 769 64 78 GLY N N 102.573 0.400 1 770 65 79 GLN H H 7.884 0.020 1 771 65 79 GLN HA H 4.904 0.020 1 772 65 79 GLN HB2 H 2.045 0.020 1 773 65 79 GLN HB3 H 2.184 0.020 1 774 65 79 GLN HG2 H 2.400 0.020 2 775 65 79 GLN HG3 H 2.331 0.020 2 776 65 79 GLN HE21 H 7.554 0.020 1 777 65 79 GLN HE22 H 6.923 0.020 1 778 65 79 GLN CA C 52.237 0.400 1 779 65 79 GLN CB C 30.021 0.400 1 780 65 79 GLN CG C 32.989 0.400 1 781 65 79 GLN N N 120.804 0.400 1 782 65 79 GLN NE2 N 112.582 0.400 1 783 66 80 PRO HA H 4.693 0.020 1 784 66 80 PRO HB2 H 2.340 0.020 1 785 66 80 PRO HB3 H 1.949 0.020 1 786 66 80 PRO HG2 H 1.916 0.020 1 787 66 80 PRO HG3 H 2.177 0.020 1 788 66 80 PRO HD2 H 3.835 0.020 1 789 66 80 PRO HD3 H 3.743 0.020 1 790 66 80 PRO C C 176.332 0.400 1 791 66 80 PRO CA C 63.334 0.400 1 792 66 80 PRO CB C 32.388 0.400 1 793 66 80 PRO CG C 27.721 0.400 1 794 66 80 PRO CD C 50.873 0.400 1 795 67 81 ILE H H 7.918 0.020 1 796 67 81 ILE HA H 4.381 0.020 1 797 67 81 ILE HB H 1.641 0.020 1 798 67 81 ILE HG12 H 0.841 0.020 1 799 67 81 ILE HG13 H 1.367 0.020 1 800 67 81 ILE HG2 H 0.845 0.020 1 801 67 81 ILE HD1 H 0.634 0.020 1 802 67 81 ILE C C 175.006 0.400 1 803 67 81 ILE CA C 60.370 0.400 1 804 67 81 ILE CB C 40.242 0.400 1 805 67 81 ILE CG1 C 26.817 0.400 1 806 67 81 ILE CG2 C 19.478 0.400 1 807 67 81 ILE CD1 C 15.069 0.400 1 808 67 81 ILE N N 119.846 0.400 1 809 68 82 ASN H H 9.209 0.020 1 810 68 82 ASN HA H 4.971 0.020 1 811 68 82 ASN HB2 H 2.609 0.020 1 812 68 82 ASN HB3 H 2.752 0.020 1 813 68 82 ASN HD21 H 6.980 0.020 1 814 68 82 ASN HD22 H 8.003 0.020 1 815 68 82 ASN C C 175.971 0.400 1 816 68 82 ASN CA C 52.026 0.400 1 817 68 82 ASN CB C 41.063 0.400 1 818 68 82 ASN N N 124.298 0.400 1 819 68 82 ASN ND2 N 116.621 0.400 1 820 69 83 GLU H H 9.077 0.020 1 821 69 83 GLU HA H 3.719 0.020 1 822 69 83 GLU HB2 H 1.972 0.020 1 823 69 83 GLU HB3 H 2.027 0.020 1 824 69 83 GLU HG2 H 2.238 0.020 1 825 69 83 GLU HG3 H 2.326 0.020 1 826 69 83 GLU C C 175.880 0.400 1 827 69 83 GLU CA C 59.860 0.400 1 828 69 83 GLU CB C 30.629 0.400 1 829 69 83 GLU CG C 37.608 0.400 1 830 69 83 GLU N N 120.142 0.400 1 831 70 84 THR H H 7.233 0.020 1 832 70 84 THR HA H 4.166 0.020 1 833 70 84 THR HB H 4.483 0.020 1 834 70 84 THR HG2 H 1.204 0.020 1 835 70 84 THR C C 175.671 0.400 1 836 70 84 THR CA C 61.492 0.400 1 837 70 84 THR CB C 69.335 0.400 1 838 70 84 THR CG2 C 21.942 0.400 1 839 70 84 THR N N 101.968 0.400 1 840 71 85 ASP H H 7.550 0.020 1 841 71 85 ASP HA H 4.723 0.020 1 842 71 85 ASP HB2 H 2.872 0.020 1 843 71 85 ASP HB3 H 2.418 0.020 1 844 71 85 ASP C C 175.021 0.400 1 845 71 85 ASP CA C 55.242 0.400 1 846 71 85 ASP CB C 42.001 0.400 1 847 71 85 ASP N N 123.276 0.400 1 848 72 86 THR H H 7.405 0.020 1 849 72 86 THR HA H 5.046 0.020 1 850 72 86 THR HB H 4.426 0.020 1 851 72 86 THR HG2 H 0.962 0.020 1 852 72 86 THR CA C 57.523 0.400 1 853 72 86 THR CB C 69.426 0.400 1 854 72 86 THR CG2 C 21.225 0.400 1 855 72 86 THR N N 108.641 0.400 1 856 73 87 PRO HA H 4.217 0.020 1 857 73 87 PRO HB2 H 2.079 0.020 1 858 73 87 PRO HB3 H 1.786 0.020 1 859 73 87 PRO HG2 H 1.585 0.020 1 860 73 87 PRO HG3 H 2.014 0.020 1 861 73 87 PRO HD2 H 3.839 0.020 2 862 73 87 PRO HD3 H 3.839 0.020 2 863 73 87 PRO C C 178.782 0.400 1 864 73 87 PRO CA C 65.604 0.400 1 865 73 87 PRO CB C 32.155 0.400 1 866 73 87 PRO CG C 27.913 0.400 1 867 73 87 PRO CD C 51.202 0.400 1 868 74 88 ALA H H 8.289 0.020 1 869 74 88 ALA HA H 4.033 0.020 1 870 74 88 ALA HB H 0.992 0.020 1 871 74 88 ALA C C 181.488 0.400 1 872 74 88 ALA CA C 54.585 0.400 1 873 74 88 ALA CB C 18.406 0.400 1 874 74 88 ALA N N 116.924 0.400 1 875 75 89 GLN H H 7.973 0.020 1 876 75 89 GLN HA H 3.996 0.020 1 877 75 89 GLN HB2 H 2.130 0.020 1 878 75 89 GLN HB3 H 2.291 0.020 1 879 75 89 GLN HG2 H 2.446 0.020 2 880 75 89 GLN HG3 H 2.446 0.020 2 881 75 89 GLN HE21 H 6.778 0.020 2 882 75 89 GLN HE22 H 7.480 0.020 2 883 75 89 GLN C C 177.984 0.400 1 884 75 89 GLN CA C 58.448 0.400 1 885 75 89 GLN CB C 28.742 0.400 1 886 75 89 GLN CG C 33.697 0.400 1 887 75 89 GLN N N 120.195 0.400 1 888 75 89 GLN NE2 N 110.463 0.400 1 889 76 90 LEU H H 7.411 0.020 1 890 76 90 LEU HA H 4.331 0.020 1 891 76 90 LEU HB2 H 1.568 0.020 1 892 76 90 LEU HB3 H 1.650 0.020 1 893 76 90 LEU HG H 1.676 0.020 1 894 76 90 LEU HD1 H 0.782 0.020 2 895 76 90 LEU HD2 H 0.867 0.020 2 896 76 90 LEU C C 174.682 0.400 1 897 76 90 LEU CA C 54.419 0.400 1 898 76 90 LEU CB C 42.176 0.400 1 899 76 90 LEU CG C 27.438 0.400 1 900 76 90 LEU CD1 C 26.226 0.400 1 901 76 90 LEU CD2 C 22.175 0.400 1 902 76 90 LEU N N 116.900 0.400 1 903 77 91 GLU H H 7.691 0.020 1 904 77 91 GLU HA H 3.799 0.020 1 905 77 91 GLU HB2 H 2.141 0.020 1 906 77 91 GLU HB3 H 2.281 0.020 1 907 77 91 GLU HG2 H 2.144 0.020 2 908 77 91 GLU HG3 H 2.144 0.020 2 909 77 91 GLU C C 176.049 0.400 1 910 77 91 GLU CA C 57.251 0.400 1 911 77 91 GLU CB C 26.501 0.400 1 912 77 91 GLU CG C 36.750 0.400 1 913 77 91 GLU N N 114.047 0.400 1 914 78 92 MET H H 7.791 0.020 1 915 78 92 MET HA H 4.210 0.020 1 916 78 92 MET HB2 H 1.751 0.020 1 917 78 92 MET HB3 H 1.266 0.020 1 918 78 92 MET HG2 H 1.277 0.020 1 919 78 92 MET HG3 H 2.128 0.020 1 920 78 92 MET HE H 1.150 0.020 1 921 78 92 MET C C 175.190 0.400 1 922 78 92 MET CA C 56.863 0.400 1 923 78 92 MET CB C 34.814 0.400 1 924 78 92 MET CG C 33.548 0.400 1 925 78 92 MET CE C 18.417 0.400 1 926 78 92 MET N N 116.428 0.400 1 927 79 93 GLU H H 9.372 0.020 1 928 79 93 GLU HA H 4.498 0.020 1 929 79 93 GLU HB2 H 1.756 0.020 2 930 79 93 GLU HB3 H 2.064 0.020 2 931 79 93 GLU HG2 H 2.195 0.020 2 932 79 93 GLU HG3 H 2.302 0.020 2 933 79 93 GLU C C 174.576 0.400 1 934 79 93 GLU CA C 53.587 0.400 1 935 79 93 GLU CB C 33.202 0.400 1 936 79 93 GLU CG C 35.807 0.400 1 937 79 93 GLU N N 121.851 0.400 1 938 80 94 ASP H H 8.472 0.020 1 939 80 94 ASP HA H 4.526 0.020 1 940 80 94 ASP HB2 H 2.634 0.020 2 941 80 94 ASP HB3 H 2.634 0.020 2 942 80 94 ASP C C 177.444 0.400 1 943 80 94 ASP CA C 56.902 0.400 1 944 80 94 ASP CB C 41.911 0.400 1 945 80 94 ASP N N 118.142 0.400 1 946 81 95 GLU H H 9.511 0.020 1 947 81 95 GLU HA H 3.720 0.020 1 948 81 95 GLU HB2 H 2.429 0.020 1 949 81 95 GLU HB3 H 2.222 0.020 1 950 81 95 GLU HG2 H 2.274 0.020 1 951 81 95 GLU HG3 H 2.055 0.020 1 952 81 95 GLU C C 175.579 0.400 1 953 81 95 GLU CA C 58.257 0.400 1 954 81 95 GLU CB C 26.284 0.400 1 955 81 95 GLU CG C 36.104 0.400 1 956 81 95 GLU N N 116.251 0.400 1 957 82 96 ASP H H 8.030 0.020 1 958 82 96 ASP HA H 4.871 0.020 1 959 82 96 ASP HB2 H 2.947 0.020 2 960 82 96 ASP HB3 H 2.661 0.020 2 961 82 96 ASP C C 174.496 0.400 1 962 82 96 ASP CA C 55.920 0.400 1 963 82 96 ASP CB C 42.038 0.400 1 964 82 96 ASP N N 120.650 0.400 1 965 83 97 THR H H 8.440 0.020 1 966 83 97 THR HA H 5.184 0.020 1 967 83 97 THR HB H 3.935 0.020 1 968 83 97 THR HG2 H 1.063 0.020 1 969 83 97 THR C C 174.097 0.400 1 970 83 97 THR CA C 62.254 0.400 1 971 83 97 THR CB C 71.477 0.400 1 972 83 97 THR CG2 C 22.450 0.400 1 973 83 97 THR N N 113.721 0.400 1 974 84 98 ILE H H 9.468 0.020 1 975 84 98 ILE HA H 4.548 0.020 1 976 84 98 ILE HB H 1.745 0.020 1 977 84 98 ILE HG12 H 0.788 0.020 1 978 84 98 ILE HG13 H 1.610 0.020 1 979 84 98 ILE HG2 H 0.928 0.020 1 980 84 98 ILE HD1 H 0.578 0.020 1 981 84 98 ILE C C 173.653 0.400 1 982 84 98 ILE CA C 60.477 0.400 1 983 84 98 ILE CB C 41.000 0.400 1 984 84 98 ILE CG1 C 28.181 0.400 1 985 84 98 ILE CG2 C 18.549 0.400 1 986 84 98 ILE CD1 C 14.789 0.400 1 987 84 98 ILE N N 127.357 0.400 1 988 85 99 ASP H H 9.015 0.020 1 989 85 99 ASP HA H 5.309 0.020 1 990 85 99 ASP HB2 H 2.498 0.020 2 991 85 99 ASP HB3 H 2.498 0.020 2 992 85 99 ASP C C 174.849 0.400 1 993 85 99 ASP CA C 54.165 0.400 1 994 85 99 ASP CB C 44.907 0.400 1 995 85 99 ASP N N 126.422 0.400 1 996 86 100 VAL H H 7.809 0.020 1 997 86 100 VAL HA H 4.704 0.020 1 998 86 100 VAL HB H 1.469 0.020 1 999 86 100 VAL HG1 H 0.455 0.020 2 1000 86 100 VAL HG2 H 0.287 0.020 2 1001 86 100 VAL C C 174.851 0.400 1 1002 86 100 VAL CA C 60.108 0.400 1 1003 86 100 VAL CB C 34.221 0.400 1 1004 86 100 VAL CG1 C 21.554 0.400 1 1005 86 100 VAL CG2 C 21.969 0.400 1 1006 86 100 VAL N N 118.778 0.400 1 1007 87 101 PHE H H 8.674 0.020 1 1008 87 101 PHE HA H 4.696 0.020 1 1009 87 101 PHE HB2 H 2.959 0.020 1 1010 87 101 PHE HB3 H 2.661 0.020 1 1011 87 101 PHE HD1 H 6.995 0.020 1 1012 87 101 PHE HD2 H 6.995 0.020 1 1013 87 101 PHE HE1 H 7.112 0.020 1 1014 87 101 PHE HE2 H 7.112 0.020 1 1015 87 101 PHE HZ H 7.176 0.020 1 1016 87 101 PHE C C 174.190 0.400 1 1017 87 101 PHE CA C 56.195 0.400 1 1018 87 101 PHE CB C 42.049 0.400 1 1019 87 101 PHE CD1 C 131.731 0.400 1 1020 87 101 PHE CD2 C 131.731 0.400 1 1021 87 101 PHE CE1 C 131.344 0.400 1 1022 87 101 PHE CE2 C 130.984 0.400 1 1023 87 101 PHE CZ C 129.690 0.400 1 1024 87 101 PHE N N 124.658 0.400 1 1025 88 102 GLN H H 8.660 0.020 1 1026 88 102 GLN HA H 4.624 0.020 1 1027 88 102 GLN HB2 H 1.925 0.020 1 1028 88 102 GLN HB3 H 2.078 0.020 1 1029 88 102 GLN HG2 H 2.315 0.020 2 1030 88 102 GLN HG3 H 2.279 0.020 2 1031 88 102 GLN HE21 H 6.767 0.020 1 1032 88 102 GLN HE22 H 7.472 0.020 1 1033 88 102 GLN C C 175.337 0.400 1 1034 88 102 GLN CA C 55.415 0.400 1 1035 88 102 GLN CB C 29.947 0.400 1 1036 88 102 GLN CG C 34.087 0.400 1 1037 88 102 GLN N N 121.533 0.400 1 1038 88 102 GLN NE2 N 111.238 0.400 1 1039 89 103 GLN H H 8.345 0.020 1 1040 89 103 GLN HA H 4.313 0.020 1 1041 89 103 GLN HB2 H 1.864 0.020 2 1042 89 103 GLN HB3 H 1.939 0.020 2 1043 89 103 GLN HG2 H 2.218 0.020 2 1044 89 103 GLN HG3 H 2.218 0.020 2 1045 89 103 GLN HE21 H 7.387 0.020 2 1046 89 103 GLN HE22 H 6.823 0.020 2 1047 89 103 GLN C C 175.352 0.400 1 1048 89 103 GLN CA C 55.713 0.400 1 1049 89 103 GLN CB C 29.759 0.400 1 1050 89 103 GLN CG C 33.565 0.400 1 1051 89 103 GLN N N 123.149 0.400 1 1052 89 103 GLN NE2 N 111.885 0.400 1 1053 90 104 GLN H H 8.706 0.020 1 1054 90 104 GLN HA H 4.255 0.020 1 1055 90 104 GLN HB2 H 1.991 0.020 2 1056 90 104 GLN HB3 H 1.991 0.020 2 1057 90 104 GLN HG2 H 2.364 0.020 2 1058 90 104 GLN HG3 H 2.364 0.020 2 1059 90 104 GLN HE21 H 7.573 0.020 2 1060 90 104 GLN HE22 H 6.871 0.020 2 1061 90 104 GLN C C 176.156 0.400 1 1062 90 104 GLN CA C 56.220 0.400 1 1063 90 104 GLN CB C 29.587 0.400 1 1064 90 104 GLN CG C 33.744 0.400 1 1065 90 104 GLN N N 123.149 0.400 1 1066 90 104 GLN NE2 N 112.772 0.400 1 1067 91 105 THR H H 8.361 0.020 1 1068 91 105 THR HA H 4.359 0.020 1 1069 91 105 THR HB H 4.232 0.020 1 1070 91 105 THR HG2 H 1.183 0.020 1 1071 91 105 THR C C 174.980 0.400 1 1072 91 105 THR CA C 62.034 0.400 1 1073 91 105 THR CB C 69.858 0.400 1 1074 91 105 THR CG2 C 21.499 0.400 1 1075 91 105 THR N N 115.775 0.400 1 1076 92 106 GLY H H 8.528 0.020 1 1077 92 106 GLY HA2 H 3.985 0.020 2 1078 92 106 GLY HA3 H 3.985 0.020 2 1079 92 106 GLY C C 173.644 0.400 1 1080 92 106 GLY CA C 45.293 0.400 1 1081 92 106 GLY N N 111.910 0.400 1 1082 93 107 GLY H H 8.034 0.020 1 1083 93 107 GLY HA2 H 3.734 0.020 2 1084 93 107 GLY HA3 H 3.734 0.020 2 1085 93 107 GLY CA C 45.978 0.400 1 1086 93 107 GLY N N 115.301 0.400 1 stop_ save_