data_19553 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of chitin-binding domain from dust mite group XII allergen Blo t 12. ; _BMRB_accession_number 19553 _BMRB_flat_file_name bmr19553.str _Entry_type original _Submission_date 2013-10-15 _Accession_date 2013-10-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The data deposited under this entry was used to solve structure of chitin-binding domain of allergen Blo t 12. The structure describes Blo t 12.0102 isoform identified from the mites found in Singapore. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Naik Mandar T. . 2 Kung Camy C-H. . 3 Huang Tai-huang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 392 "13C chemical shifts" 292 "15N chemical shifts" 66 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-17 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19552 'Blo t 19, a minor dust mite allergen from Blomia tropicalis' stop_ _Original_release_date 2014-11-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of Blo 1 12 CBD domain.' _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 Mandar T. . 2 Kung Camy C-H. . 3 Huang Tai-huang . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _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 'Blo 1 12 CBD domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Blo 1 12 CBD domain' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 7528.702 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; GPLGSDLIVHEGGKTYHVVC HEEGPIPHPGNVHKYIICSK SGSLWYITVMPCSIGTKFDP ISRNCVLDN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 75 GLY 2 76 PRO 3 77 LEU 4 78 GLY 5 79 SER 6 80 ASP 7 81 LEU 8 82 ILE 9 83 VAL 10 84 HIS 11 85 GLU 12 86 GLY 13 87 GLY 14 88 LYS 15 89 THR 16 90 TYR 17 91 HIS 18 92 VAL 19 93 VAL 20 94 CYS 21 95 HIS 22 96 GLU 23 97 GLU 24 98 GLY 25 99 PRO 26 100 ILE 27 101 PRO 28 102 HIS 29 103 PRO 30 104 GLY 31 105 ASN 32 106 VAL 33 107 HIS 34 108 LYS 35 109 TYR 36 110 ILE 37 111 ILE 38 112 CYS 39 113 SER 40 114 LYS 41 115 SER 42 116 GLY 43 117 SER 44 118 LEU 45 119 TRP 46 120 TYR 47 121 ILE 48 122 THR 49 123 VAL 50 124 MET 51 125 PRO 52 126 CYS 53 127 SER 54 128 ILE 55 129 GLY 56 130 THR 57 131 LYS 58 132 PHE 59 133 ASP 60 134 PRO 61 135 ILE 62 136 SER 63 137 ARG 64 138 ASN 65 139 CYS 66 140 VAL 67 141 LEU 68 142 ASP 69 143 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2MFK "Nmr Solution Structure Of Chitin-binding Domain From Dust Mite Group Xii Allergen Blo T 12" 100.00 69 100.00 100.00 7.86e-42 GB AAQ55550 "allergen Lep d 12 [Lepidoglyphus destructor]" 95.65 143 96.97 96.97 1.02e-39 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant _Gene_mnemonic _Details $entity 'Storage mite' 40697 Eukaryota Metazoa Blomia tropicalis Singapore 'Blo t 12.0102' 'House dust mite Blomia Tropicalis (Taxon identifier 40697)' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $entity 'recombinant technology' . Escherichia coli BL21 BL21(DE3) pGEX6P-3 'The domain was expressed as GST-fusion protein. After first step of affinity purification, it was refolded and then separated from GST by proteolysis.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CN _Saveframe_category sample _Sample_type solution _Details '13C, 15N Blo t 12 CBD' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_N _Saveframe_category sample _Sample_type solution _Details '15N Blo t 12 CBD' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_Phage _Saveframe_category sample _Sample_type 'filamentous virus' _Details '15N Blo t 12 CBD in Pf1 phage alignment medium.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM '[U-100% 15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'Pf1 phage' 11 mg/ml 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.9 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task validation stop_ _Details . save_ save_X-PLOR_NIH _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_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $N save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $CN save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $CN save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $CN save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $CN save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $CN save_ save_3D_HccoNH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HccoNH' _Sample_label $CN save_ save_3D_CCcoNH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCcoNH' _Sample_label $CN save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $CN save_ save_3D_HBHAcoNH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHAcoNH' _Sample_label $CN save_ save_2D-hbCBcgcdHD_11 _Saveframe_category NMR_applied_experiment _Experiment_name 2D-hbCBcgcdHD _Sample_label $CN save_ save_3D_1H-13C_NOESYHSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESYHSQC' _Sample_label $CN save_ save_3D_1H-15N_NOESYHSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESYHSQC' _Sample_label $CN save_ save_2D_1H-15N_IPAP_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP HSQC' _Sample_label $Phage save_ ####################### # Sample conditions # ####################### save_Default _Saveframe_category sample_conditions _Details 'NMR data was acquired in shigemi tubes.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.1 pH pressure 1 . atm temperature 295 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_CBD _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HccoNH' '3D CCcoNH' '3D HCCH-COSY' '3D HBHAcoNH' 2D-hbCBcgcdHD '3D 1H-13C NOESYHSQC' '3D 1H-15N NOESYHSQC' stop_ loop_ _Sample_label $N $CN stop_ _Sample_conditions_label $Default _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Blo 1 12 CBD domain' _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 76 2 PRO HA H 4.521 0.020 1 2 76 2 PRO HB2 H 2.364 0.020 2 3 76 2 PRO HB3 H 1.987 0.020 2 4 76 2 PRO HG2 H 2.101 0.020 2 5 76 2 PRO HG3 H 2.101 0.020 2 6 76 2 PRO HD2 H 4.130 0.020 2 7 76 2 PRO HD3 H 3.987 0.020 2 8 76 2 PRO C C 176.427 0.400 1 9 76 2 PRO CA C 63.057 0.400 1 10 76 2 PRO CB C 32.361 0.400 1 11 76 2 PRO CG C 27.311 0.400 1 12 76 2 PRO CD C 51.074 0.400 1 13 77 3 LEU H H 8.571 0.020 1 14 77 3 LEU HA H 4.429 0.020 1 15 77 3 LEU HB2 H 1.678 0.020 2 16 77 3 LEU HB3 H 1.678 0.020 2 17 77 3 LEU HG H 1.709 0.020 1 18 77 3 LEU HD1 H 0.980 0.020 2 19 77 3 LEU HD2 H 0.902 0.020 2 20 77 3 LEU C C 175.532 0.400 1 21 77 3 LEU CA C 55.650 0.400 1 22 77 3 LEU CB C 42.341 0.400 1 23 77 3 LEU CG C 27.306 0.400 1 24 77 3 LEU CD1 C 24.890 0.400 1 25 77 3 LEU CD2 C 23.777 0.400 1 26 77 3 LEU N N 122.647 0.400 1 27 78 4 GLY H H 8.483 0.020 1 28 78 4 GLY HA2 H 4.040 0.020 2 29 78 4 GLY HA3 H 4.040 0.020 2 30 78 4 GLY C C 179.395 0.400 1 31 78 4 GLY CA C 45.270 0.400 1 32 78 4 GLY N N 110.072 0.400 1 33 79 5 SER H H 8.151 0.020 1 34 79 5 SER HA H 4.549 0.020 1 35 79 5 SER HB2 H 3.868 0.020 2 36 79 5 SER HB3 H 3.868 0.020 2 37 79 5 SER C C 179.859 0.400 1 38 79 5 SER CA C 58.151 0.400 1 39 79 5 SER CB C 64.330 0.400 1 40 79 5 SER N N 115.122 0.400 1 41 80 6 ASP H H 8.294 0.020 1 42 80 6 ASP HA H 4.753 0.020 1 43 80 6 ASP HB2 H 2.707 0.020 2 44 80 6 ASP HB3 H 2.625 0.020 2 45 80 6 ASP C C 178.137 0.400 1 46 80 6 ASP CA C 54.028 0.400 1 47 80 6 ASP CB C 41.202 0.400 1 48 80 6 ASP N N 122.779 0.400 1 49 81 7 LEU H H 8.532 0.020 1 50 81 7 LEU HA H 4.483 0.020 1 51 81 7 LEU HB2 H 1.885 0.020 2 52 81 7 LEU HB3 H 1.248 0.020 2 53 81 7 LEU HG H 1.653 0.020 1 54 81 7 LEU HD1 H 0.784 0.020 2 55 81 7 LEU HD2 H 0.784 0.020 2 56 81 7 LEU C C 178.326 0.400 1 57 81 7 LEU CA C 54.110 0.400 1 58 81 7 LEU CB C 42.090 0.400 1 59 81 7 LEU CG C 26.915 0.400 1 60 81 7 LEU CD1 C 26.388 0.400 1 61 81 7 LEU CD2 C 25.932 0.400 1 62 81 7 LEU N N 125.106 0.400 1 63 82 8 ILE H H 7.848 0.020 1 64 82 8 ILE HA H 4.820 0.020 1 65 82 8 ILE HB H 1.483 0.020 1 66 82 8 ILE HG12 H 1.235 0.020 2 67 82 8 ILE HG13 H 0.621 0.020 2 68 82 8 ILE HG2 H 0.402 0.020 1 69 82 8 ILE HD1 H 0.626 0.020 1 70 82 8 ILE C C 177.782 0.400 1 71 82 8 ILE CA C 59.174 0.400 1 72 82 8 ILE CB C 40.919 0.400 1 73 82 8 ILE CG1 C 26.848 0.400 1 74 82 8 ILE CG2 C 17.783 0.400 1 75 82 8 ILE CD1 C 12.855 0.400 1 76 82 8 ILE N N 120.036 0.400 1 77 83 9 VAL H H 8.511 0.020 1 78 83 9 VAL HA H 4.430 0.020 1 79 83 9 VAL HB H 1.871 0.020 1 80 83 9 VAL HG1 H 0.602 0.020 2 81 83 9 VAL HG2 H 0.510 0.020 2 82 83 9 VAL C C 179.809 0.400 1 83 83 9 VAL CA C 59.453 0.400 1 84 83 9 VAL CB C 35.153 0.400 1 85 83 9 VAL CG1 C 21.759 0.400 1 86 83 9 VAL CG2 C 20.782 0.400 1 87 83 9 VAL N N 119.733 0.400 1 88 84 10 HIS H H 8.908 0.020 1 89 84 10 HIS HA H 5.560 0.020 1 90 84 10 HIS HB2 H 3.211 0.020 2 91 84 10 HIS HB3 H 3.077 0.020 2 92 84 10 HIS HD2 H 7.182 0.020 1 93 84 10 HIS C C 178.593 0.400 1 94 84 10 HIS CA C 54.577 0.400 1 95 84 10 HIS CB C 30.967 0.400 1 96 84 10 HIS CD2 C 120.014 0.400 1 97 84 10 HIS N N 122.907 0.400 1 98 85 11 GLU H H 8.979 0.020 1 99 85 11 GLU HA H 4.766 0.020 1 100 85 11 GLU HB2 H 2.257 0.020 2 101 85 11 GLU HB3 H 1.963 0.020 2 102 85 11 GLU HG2 H 2.115 0.020 2 103 85 11 GLU HG3 H 2.115 0.020 2 104 85 11 GLU C C 176.641 0.400 1 105 85 11 GLU CA C 56.372 0.400 1 106 85 11 GLU CB C 32.921 0.400 1 107 85 11 GLU CG C 35.094 0.400 1 108 85 11 GLU N N 124.766 0.400 1 109 86 12 GLY H H 9.540 0.020 1 110 86 12 GLY HA2 H 4.011 0.020 2 111 86 12 GLY HA3 H 4.011 0.020 2 112 86 12 GLY C C 178.249 0.400 1 113 86 12 GLY CA C 47.276 0.400 1 114 86 12 GLY N N 119.987 0.400 1 115 87 13 GLY H H 8.920 0.020 1 116 87 13 GLY HA2 H 3.793 0.020 2 117 87 13 GLY HA3 H 4.188 0.020 2 118 87 13 GLY C C 179.578 0.400 1 119 87 13 GLY CA C 44.941 0.400 1 120 87 13 GLY N N 108.242 0.400 1 121 88 14 LYS H H 7.858 0.020 1 122 88 14 LYS HA H 4.618 0.020 1 123 88 14 LYS HB2 H 1.881 0.020 2 124 88 14 LYS HB3 H 1.531 0.020 2 125 88 14 LYS HG2 H 1.440 0.020 2 126 88 14 LYS HG3 H 1.300 0.020 2 127 88 14 LYS HD2 H 1.704 0.020 2 128 88 14 LYS HD3 H 1.704 0.020 2 129 88 14 LYS HE2 H 3.010 0.020 2 130 88 14 LYS HE3 H 3.010 0.020 2 131 88 14 LYS C C 178.241 0.400 1 132 88 14 LYS CA C 54.917 0.400 1 133 88 14 LYS CB C 35.152 0.400 1 134 88 14 LYS CG C 25.149 0.400 1 135 88 14 LYS CD C 28.691 0.400 1 136 88 14 LYS CE C 42.064 0.400 1 137 88 14 LYS N N 121.010 0.400 1 138 89 15 THR H H 8.230 0.020 1 139 89 15 THR HA H 4.691 0.020 1 140 89 15 THR HB H 3.760 0.020 1 141 89 15 THR HG2 H 0.833 0.020 1 142 89 15 THR C C 180.192 0.400 1 143 89 15 THR CA C 61.646 0.400 1 144 89 15 THR CB C 70.339 0.400 1 145 89 15 THR CG2 C 21.918 0.400 1 146 89 15 THR N N 117.172 0.400 1 147 90 16 TYR H H 8.927 0.020 1 148 90 16 TYR HA H 4.679 0.020 1 149 90 16 TYR HB2 H 2.384 0.020 2 150 90 16 TYR HB3 H 2.834 0.020 2 151 90 16 TYR HD1 H 6.979 0.020 1 152 90 16 TYR HD2 H 6.979 0.020 1 153 90 16 TYR HE1 H 6.820 0.020 1 154 90 16 TYR HE2 H 6.820 0.020 1 155 90 16 TYR C C 179.282 0.400 1 156 90 16 TYR CA C 56.407 0.400 1 157 90 16 TYR CB C 40.972 0.400 1 158 90 16 TYR CD1 C 133.631 0.400 1 159 90 16 TYR CD2 C 133.631 0.400 1 160 90 16 TYR CE1 C 117.810 0.400 1 161 90 16 TYR CE2 C 117.810 0.400 1 162 90 16 TYR N N 123.521 0.400 1 163 91 17 HIS H H 8.987 0.020 1 164 91 17 HIS HA H 5.086 0.020 1 165 91 17 HIS HB2 H 3.058 0.020 2 166 91 17 HIS HB3 H 3.175 0.020 2 167 91 17 HIS HD2 H 7.148 0.020 1 168 91 17 HIS HE1 H 8.391 0.020 1 169 91 17 HIS C C 178.719 0.400 1 170 91 17 HIS CA C 54.983 0.400 1 171 91 17 HIS CB C 29.492 0.400 1 172 91 17 HIS CD2 C 120.793 0.400 1 173 91 17 HIS CE1 C 135.983 0.400 1 174 91 17 HIS N N 120.999 0.400 1 175 92 18 VAL H H 8.677 0.020 1 176 92 18 VAL HA H 4.400 0.020 1 177 92 18 VAL HB H 1.816 0.020 1 178 92 18 VAL HG1 H 0.614 0.020 2 179 92 18 VAL HG2 H 0.522 0.020 2 180 92 18 VAL C C 180.110 0.400 1 181 92 18 VAL CA C 60.160 0.400 1 182 92 18 VAL CB C 34.543 0.400 1 183 92 18 VAL CG1 C 21.658 0.400 1 184 92 18 VAL CG2 C 19.983 0.400 1 185 92 18 VAL N N 120.849 0.400 1 186 93 19 VAL H H 7.997 0.020 1 187 93 19 VAL HA H 4.181 0.020 1 188 93 19 VAL HB H 1.696 0.020 1 189 93 19 VAL HG1 H 0.754 0.020 2 190 93 19 VAL HG2 H 0.483 0.020 2 191 93 19 VAL C C 178.555 0.400 1 192 93 19 VAL CA C 60.547 0.400 1 193 93 19 VAL CB C 34.275 0.400 1 194 93 19 VAL CG1 C 20.643 0.400 1 195 93 19 VAL CG2 C 20.844 0.400 1 196 93 19 VAL N N 121.626 0.400 1 197 94 20 CYS H H 7.890 0.020 1 198 94 20 CYS HA H 4.393 0.020 1 199 94 20 CYS HB2 H 1.323 0.020 2 200 94 20 CYS HB3 H 1.232 0.020 2 201 94 20 CYS CA C 53.491 0.400 1 202 94 20 CYS CB C 41.492 0.400 1 203 94 20 CYS N N 123.035 0.400 1 204 95 21 HIS HA H 4.433 0.020 1 205 95 21 HIS HB2 H 3.187 0.020 2 206 95 21 HIS HB3 H 2.996 0.020 2 207 95 21 HIS HD2 H 7.121 0.020 1 208 95 21 HIS C C 179.991 0.400 1 209 95 21 HIS CA C 55.411 0.400 1 210 95 21 HIS CB C 31.275 0.400 1 211 95 21 HIS CD2 C 119.448 0.400 1 212 96 22 GLU H H 7.623 0.020 1 213 96 22 GLU HA H 4.841 0.020 1 214 96 22 GLU HB2 H 2.198 0.020 2 215 96 22 GLU HB3 H 2.019 0.020 2 216 96 22 GLU HG2 H 2.157 0.020 2 217 96 22 GLU HG3 H 2.157 0.020 2 218 96 22 GLU C C 178.360 0.400 1 219 96 22 GLU CA C 54.440 0.400 1 220 96 22 GLU CB C 32.505 0.400 1 221 96 22 GLU CG C 34.992 0.400 1 222 96 22 GLU N N 117.019 0.400 1 223 97 23 GLU H H 9.280 0.020 1 224 97 23 GLU HA H 4.443 0.020 1 225 97 23 GLU HB2 H 2.327 0.020 2 226 97 23 GLU HB3 H 2.208 0.020 2 227 97 23 GLU HG2 H 2.596 0.020 2 228 97 23 GLU HG3 H 2.596 0.020 2 229 97 23 GLU C C 176.658 0.400 1 230 97 23 GLU CA C 57.932 0.400 1 231 97 23 GLU CB C 30.651 0.400 1 232 97 23 GLU CG C 38.753 0.400 1 233 97 23 GLU N N 121.779 0.400 1 234 98 24 GLY H H 8.745 0.020 1 235 98 24 GLY HA2 H 4.070 0.020 2 236 98 24 GLY HA3 H 4.983 0.020 2 237 98 24 GLY CA C 44.276 0.400 1 238 98 24 GLY N N 109.900 0.400 1 239 99 25 PRO HA H 5.669 0.020 1 240 99 25 PRO HB2 H 1.856 0.020 2 241 99 25 PRO HB3 H 2.195 0.020 2 242 99 25 PRO HG2 H 2.211 0.020 2 243 99 25 PRO HG3 H 2.389 0.020 2 244 99 25 PRO HD2 H 3.829 0.020 2 245 99 25 PRO HD3 H 3.829 0.020 2 246 99 25 PRO C C 176.795 0.400 1 247 99 25 PRO CA C 62.571 0.400 1 248 99 25 PRO CB C 33.687 0.400 1 249 99 25 PRO CG C 27.381 0.400 1 250 99 25 PRO CD C 49.963 0.400 1 251 100 26 ILE H H 9.748 0.020 1 252 100 26 ILE HA H 4.907 0.020 1 253 100 26 ILE HB H 2.069 0.020 1 254 100 26 ILE HG12 H 1.369 0.020 2 255 100 26 ILE HG13 H 1.034 0.020 2 256 100 26 ILE HG2 H 1.061 0.020 1 257 100 26 ILE HD1 H 0.681 0.020 1 258 100 26 ILE CA C 59.206 0.400 1 259 100 26 ILE CB C 40.104 0.400 1 260 100 26 ILE CG1 C 25.814 0.400 1 261 100 26 ILE CG2 C 18.960 0.400 1 262 100 26 ILE CD1 C 13.702 0.400 1 263 100 26 ILE N N 118.686 0.400 1 264 101 27 PRO HA H 4.131 0.020 1 265 101 27 PRO HB2 H 1.731 0.020 2 266 101 27 PRO HB3 H 2.528 0.020 2 267 101 27 PRO HG2 H 2.327 0.020 2 268 101 27 PRO HG3 H 2.039 0.020 2 269 101 27 PRO HD2 H 3.843 0.020 2 270 101 27 PRO HD3 H 4.005 0.020 2 271 101 27 PRO C C 177.525 0.400 1 272 101 27 PRO CA C 63.083 0.400 1 273 101 27 PRO CB C 31.670 0.400 1 274 101 27 PRO CG C 28.394 0.400 1 275 101 27 PRO CD C 50.546 0.400 1 276 102 28 HIS H H 8.717 0.020 1 277 102 28 HIS HA H 4.588 0.020 1 278 102 28 HIS HB2 H 2.069 0.020 2 279 102 28 HIS HB3 H 3.647 0.020 2 280 102 28 HIS HD2 H 6.563 0.020 1 281 102 28 HIS HE1 H 8.690 0.020 1 282 102 28 HIS CA C 52.564 0.400 1 283 102 28 HIS CB C 31.870 0.400 1 284 102 28 HIS CD2 C 115.933 0.400 1 285 102 28 HIS CE1 C 136.440 0.400 1 286 102 28 HIS N N 123.222 0.400 1 287 103 29 PRO HA H 4.281 0.020 1 288 103 29 PRO HB2 H 2.265 0.020 2 289 103 29 PRO HB3 H 1.667 0.020 2 290 103 29 PRO HG2 H 1.156 0.020 2 291 103 29 PRO HG3 H 1.806 0.020 2 292 103 29 PRO HD2 H 3.606 0.020 2 293 103 29 PRO HD3 H 2.823 0.020 2 294 103 29 PRO CA C 63.475 0.400 1 295 103 29 PRO CB C 31.986 0.400 1 296 103 29 PRO CG C 26.620 0.400 1 297 103 29 PRO CD C 50.675 0.400 1 298 104 30 GLY H H 9.682 0.020 1 299 104 30 GLY HA2 H 2.797 0.020 2 300 104 30 GLY HA3 H 4.340 0.020 2 301 104 30 GLY C C 168.100 0.400 1 302 104 30 GLY CA C 44.711 0.400 1 303 104 30 GLY N N 106.530 0.400 1 304 105 31 ASN H H 6.870 0.020 1 305 105 31 ASN HA H 4.676 0.020 1 306 105 31 ASN HB2 H 2.164 0.020 2 307 105 31 ASN HB3 H 1.822 0.020 2 308 105 31 ASN HD21 H 7.901 0.020 2 309 105 31 ASN HD22 H 7.290 0.020 2 310 105 31 ASN C C 178.082 0.400 1 311 105 31 ASN CA C 53.234 0.400 1 312 105 31 ASN CB C 39.173 0.400 1 313 105 31 ASN N N 118.099 0.400 1 314 105 31 ASN ND2 N 113.027 0.400 1 315 106 32 VAL H H 8.774 0.020 1 316 106 32 VAL HA H 4.579 0.020 1 317 106 32 VAL HB H 2.362 0.020 1 318 106 32 VAL HG1 H 0.867 0.020 2 319 106 32 VAL HG2 H 0.722 0.020 2 320 106 32 VAL C C 178.463 0.400 1 321 106 32 VAL CA C 63.313 0.400 1 322 106 32 VAL CB C 31.612 0.400 1 323 106 32 VAL CG1 C 20.101 0.400 1 324 106 32 VAL CG2 C 19.093 0.400 1 325 106 32 VAL N N 123.752 0.400 1 326 107 33 HIS H H 9.171 0.020 1 327 107 33 HIS HA H 4.590 0.020 1 328 107 33 HIS HB2 H 4.006 0.020 2 329 107 33 HIS HB3 H 3.179 0.020 2 330 107 33 HIS HD2 H 7.729 0.020 1 331 107 33 HIS C C 180.421 0.400 1 332 107 33 HIS CA C 56.649 0.400 1 333 107 33 HIS CB C 27.754 0.400 1 334 107 33 HIS CD2 C 120.624 0.400 1 335 107 33 HIS N N 116.712 0.400 1 336 108 34 LYS H H 7.627 0.020 1 337 108 34 LYS HA H 5.118 0.020 1 338 108 34 LYS HB2 H 1.146 0.020 2 339 108 34 LYS HB3 H 1.814 0.020 2 340 108 34 LYS HG2 H 1.147 0.020 2 341 108 34 LYS HG3 H 1.147 0.020 2 342 108 34 LYS HD2 H 1.319 0.020 2 343 108 34 LYS HD3 H 1.319 0.020 2 344 108 34 LYS HE2 H 2.758 0.020 2 345 108 34 LYS HE3 H 2.758 0.020 2 346 108 34 LYS C C 181.487 0.400 1 347 108 34 LYS CA C 54.558 0.400 1 348 108 34 LYS CB C 39.349 0.400 1 349 108 34 LYS CG C 26.670 0.400 1 350 108 34 LYS CD C 30.149 0.400 1 351 108 34 LYS CE C 41.697 0.400 1 352 108 34 LYS N N 119.379 0.400 1 353 109 35 TYR H H 9.006 0.020 1 354 109 35 TYR HA H 4.577 0.020 1 355 109 35 TYR HB2 H 1.848 0.020 2 356 109 35 TYR HB3 H 1.597 0.020 2 357 109 35 TYR HD1 H 6.501 0.020 1 358 109 35 TYR HD2 H 6.501 0.020 1 359 109 35 TYR HE1 H 6.490 0.020 1 360 109 35 TYR HE2 H 6.490 0.020 1 361 109 35 TYR C C 181.588 0.400 1 362 109 35 TYR CA C 56.367 0.400 1 363 109 35 TYR CB C 37.795 0.400 1 364 109 35 TYR CD1 C 133.976 0.400 1 365 109 35 TYR CD2 C 133.976 0.400 1 366 109 35 TYR CE1 C 117.466 0.400 1 367 109 35 TYR CE2 C 117.466 0.400 1 368 109 35 TYR N N 114.203 0.400 1 369 110 36 ILE H H 8.764 0.020 1 370 110 36 ILE HA H 4.685 0.020 1 371 110 36 ILE HB H 1.470 0.020 1 372 110 36 ILE HG12 H 0.742 0.020 2 373 110 36 ILE HG13 H 1.244 0.020 2 374 110 36 ILE HG2 H 0.662 0.020 1 375 110 36 ILE HD1 H 0.499 0.020 1 376 110 36 ILE C C 178.917 0.400 1 377 110 36 ILE CA C 59.240 0.400 1 378 110 36 ILE CB C 41.230 0.400 1 379 110 36 ILE CG1 C 28.642 0.400 1 380 110 36 ILE CG2 C 18.234 0.400 1 381 110 36 ILE CD1 C 15.462 0.400 1 382 110 36 ILE N N 119.840 0.400 1 383 111 37 ILE H H 9.032 0.020 1 384 111 37 ILE HA H 4.332 0.020 1 385 111 37 ILE HB H 1.785 0.020 1 386 111 37 ILE HG12 H 1.019 0.020 2 387 111 37 ILE HG13 H 1.628 0.020 2 388 111 37 ILE HG2 H 0.819 0.020 1 389 111 37 ILE HD1 H 1.010 0.020 1 390 111 37 ILE C C 175.896 0.400 1 391 111 37 ILE CA C 60.701 0.400 1 392 111 37 ILE CB C 39.513 0.400 1 393 111 37 ILE CG1 C 28.006 0.400 1 394 111 37 ILE CG2 C 18.042 0.400 1 395 111 37 ILE CD1 C 13.404 0.400 1 396 111 37 ILE N N 124.346 0.400 1 397 112 38 CYS H H 8.517 0.020 1 398 112 38 CYS HA H 5.081 0.020 1 399 112 38 CYS HB2 H 3.732 0.020 2 400 112 38 CYS HB3 H 2.939 0.020 2 401 112 38 CYS C C 178.268 0.400 1 402 112 38 CYS CA C 57.242 0.400 1 403 112 38 CYS CB C 43.955 0.400 1 404 112 38 CYS N N 128.772 0.400 1 405 113 39 SER H H 9.361 0.020 1 406 113 39 SER HA H 4.996 0.020 1 407 113 39 SER HB2 H 3.613 0.020 2 408 113 39 SER HB3 H 2.922 0.020 2 409 113 39 SER C C 170.800 0.400 1 410 113 39 SER CA C 57.517 0.400 1 411 113 39 SER CB C 65.528 0.400 1 412 113 39 SER N N 120.988 0.400 1 413 114 40 LYS H H 8.899 0.020 1 414 114 40 LYS HA H 4.604 0.020 1 415 114 40 LYS HB2 H 1.161 0.020 2 416 114 40 LYS HB3 H 0.699 0.020 2 417 114 40 LYS HG2 H 0.395 0.020 2 418 114 40 LYS HG3 H 0.315 0.020 2 419 114 40 LYS HD2 H 0.814 0.020 2 420 114 40 LYS HD3 H 0.814 0.020 2 421 114 40 LYS HE2 H 2.337 0.020 2 422 114 40 LYS HE3 H 2.163 0.020 2 423 114 40 LYS C C 176.524 0.400 1 424 114 40 LYS CA C 54.862 0.400 1 425 114 40 LYS CB C 34.383 0.400 1 426 114 40 LYS CG C 24.076 0.400 1 427 114 40 LYS CD C 28.599 0.400 1 428 114 40 LYS CE C 40.995 0.400 1 429 114 40 LYS N N 123.657 0.400 1 430 115 41 SER H H 8.560 0.020 1 431 115 41 SER HA H 4.589 0.020 1 432 115 41 SER HB2 H 3.618 0.020 2 433 115 41 SER HB3 H 3.757 0.020 2 434 115 41 SER C C 178.064 0.400 1 435 115 41 SER CA C 56.468 0.400 1 436 115 41 SER CB C 63.236 0.400 1 437 115 41 SER N N 119.515 0.400 1 438 116 42 GLY H H 9.067 0.020 1 439 116 42 GLY HA2 H 4.024 0.020 2 440 116 42 GLY HA3 H 3.625 0.020 2 441 116 42 GLY C C 178.577 0.400 1 442 116 42 GLY CA C 46.947 0.400 1 443 116 42 GLY N N 118.606 0.400 1 444 117 43 SER H H 8.908 0.020 1 445 117 43 SER HA H 4.310 0.020 1 446 117 43 SER HB2 H 3.939 0.020 2 447 117 43 SER HB3 H 3.939 0.020 2 448 117 43 SER C C 180.107 0.400 1 449 117 43 SER CA C 58.416 0.400 1 450 117 43 SER CB C 63.758 0.400 1 451 117 43 SER N N 121.443 0.400 1 452 118 44 LEU H H 7.763 0.020 1 453 118 44 LEU HA H 4.586 0.020 1 454 118 44 LEU HB2 H 1.843 0.020 2 455 118 44 LEU HB3 H 1.600 0.020 2 456 118 44 LEU HG H 1.682 0.020 1 457 118 44 LEU HD1 H 0.982 0.020 2 458 118 44 LEU HD2 H 0.911 0.020 2 459 118 44 LEU C C 177.894 0.400 1 460 118 44 LEU CA C 54.117 0.400 1 461 118 44 LEU CB C 44.230 0.400 1 462 118 44 LEU CG C 27.155 0.400 1 463 118 44 LEU CD1 C 24.829 0.400 1 464 118 44 LEU CD2 C 23.781 0.400 1 465 118 44 LEU N N 123.028 0.400 1 466 119 45 TRP H H 8.102 0.020 1 467 119 45 TRP HA H 5.218 0.020 1 468 119 45 TRP HB2 H 3.024 0.020 2 469 119 45 TRP HB3 H 3.024 0.020 2 470 119 45 TRP HD1 H 7.283 0.020 1 471 119 45 TRP HE1 H 9.942 0.020 1 472 119 45 TRP HE3 H 7.456 0.020 1 473 119 45 TRP HZ2 H 7.216 0.020 1 474 119 45 TRP HZ3 H 6.346 0.020 1 475 119 45 TRP HH2 H 6.704 0.020 1 476 119 45 TRP C C 177.735 0.400 1 477 119 45 TRP CA C 56.441 0.400 1 478 119 45 TRP CB C 32.181 0.400 1 479 119 45 TRP CD1 C 127.130 0.400 1 480 119 45 TRP CE3 C 120.657 0.400 1 481 119 45 TRP CZ2 C 114.140 0.400 1 482 119 45 TRP CZ3 C 120.623 0.400 1 483 119 45 TRP CH2 C 123.180 0.400 1 484 119 45 TRP N N 120.523 0.400 1 485 119 45 TRP NE1 N 128.861 0.400 1 486 120 46 TYR H H 9.495 0.020 1 487 120 46 TYR HA H 4.855 0.020 1 488 120 46 TYR HB2 H 2.992 0.020 2 489 120 46 TYR HB3 H 2.992 0.020 2 490 120 46 TYR HD1 H 6.979 0.020 1 491 120 46 TYR HD2 H 6.979 0.020 1 492 120 46 TYR HE1 H 6.645 0.020 1 493 120 46 TYR HE2 H 6.652 0.020 1 494 120 46 TYR C C 179.683 0.400 1 495 120 46 TYR CA C 56.427 0.400 1 496 120 46 TYR CB C 40.788 0.400 1 497 120 46 TYR CD1 C 133.631 0.400 1 498 120 46 TYR CD2 C 133.631 0.400 1 499 120 46 TYR CE1 C 117.921 0.400 1 500 120 46 TYR CE2 C 117.884 0.400 1 501 120 46 TYR N N 119.365 0.400 1 502 121 47 ILE H H 8.338 0.020 1 503 121 47 ILE HA H 5.695 0.020 1 504 121 47 ILE HB H 1.541 0.020 1 505 121 47 ILE HG12 H 1.538 0.020 2 506 121 47 ILE HG13 H 1.054 0.020 2 507 121 47 ILE HG2 H 0.795 0.020 1 508 121 47 ILE HD1 H 0.578 0.020 1 509 121 47 ILE C C 177.137 0.400 1 510 121 47 ILE CA C 58.266 0.400 1 511 121 47 ILE CB C 43.191 0.400 1 512 121 47 ILE CG1 C 24.890 0.400 1 513 121 47 ILE CG2 C 20.175 0.400 1 514 121 47 ILE CD1 C 14.813 0.400 1 515 121 47 ILE N N 111.471 0.400 1 516 122 48 THR H H 7.796 0.020 1 517 122 48 THR HA H 4.493 0.020 1 518 122 48 THR HB H 3.807 0.020 1 519 122 48 THR HG2 H 1.206 0.020 1 520 122 48 THR C C 180.251 0.400 1 521 122 48 THR CA C 61.437 0.400 1 522 122 48 THR CB C 71.892 0.400 1 523 122 48 THR CG2 C 21.434 0.400 1 524 122 48 THR N N 116.120 0.400 1 525 123 49 VAL H H 9.009 0.020 1 526 123 49 VAL HA H 4.272 0.020 1 527 123 49 VAL HB H 2.047 0.020 1 528 123 49 VAL HG1 H 1.026 0.020 2 529 123 49 VAL HG2 H 0.986 0.020 2 530 123 49 VAL C C 178.576 0.400 1 531 123 49 VAL CA C 62.958 0.400 1 532 123 49 VAL CB C 32.032 0.400 1 533 123 49 VAL CG1 C 22.795 0.400 1 534 123 49 VAL CG2 C 21.959 0.400 1 535 123 49 VAL N N 128.072 0.400 1 536 124 50 MET H H 8.799 0.020 1 537 124 50 MET HA H 5.053 0.020 1 538 124 50 MET HB2 H 0.156 0.020 2 539 124 50 MET HB3 H 1.322 0.020 2 540 124 50 MET HG2 H 2.206 0.020 2 541 124 50 MET HG3 H 2.010 0.020 2 542 124 50 MET HE H 2.084 0.020 1 543 124 50 MET CA C 50.145 0.400 1 544 124 50 MET CB C 33.625 0.400 1 545 124 50 MET CG C 31.889 0.400 1 546 124 50 MET CE C 16.736 0.400 1 547 124 50 MET N N 127.234 0.400 1 548 125 51 PRO HA H 4.891 0.020 1 549 125 51 PRO HB2 H 2.121 0.020 2 550 125 51 PRO HB3 H 2.000 0.020 2 551 125 51 PRO HG2 H 2.188 0.020 2 552 125 51 PRO HG3 H 2.111 0.020 2 553 125 51 PRO HD2 H 3.756 0.020 2 554 125 51 PRO HD3 H 3.756 0.020 2 555 125 51 PRO C C 174.594 0.400 1 556 125 51 PRO CA C 61.564 0.400 1 557 125 51 PRO CB C 31.310 0.400 1 558 125 51 PRO CG C 26.312 0.400 1 559 125 51 PRO CD C 49.927 0.400 1 560 126 52 CYS H H 8.355 0.020 1 561 126 52 CYS HA H 5.131 0.020 1 562 126 52 CYS HB2 H 2.579 0.020 2 563 126 52 CYS HB3 H 4.180 0.020 2 564 126 52 CYS C C 177.425 0.400 1 565 126 52 CYS CA C 53.556 0.400 1 566 126 52 CYS CB C 38.277 0.400 1 567 126 52 CYS N N 119.444 0.400 1 568 127 53 SER H H 8.255 0.020 1 569 127 53 SER HA H 4.382 0.020 1 570 127 53 SER HB2 H 3.949 0.020 2 571 127 53 SER HB3 H 3.949 0.020 2 572 127 53 SER C C 178.499 0.400 1 573 127 53 SER CA C 59.179 0.400 1 574 127 53 SER CB C 63.503 0.400 1 575 127 53 SER N N 117.888 0.400 1 576 128 54 ILE H H 8.727 0.020 1 577 128 54 ILE HA H 3.988 0.020 1 578 128 54 ILE HB H 1.871 0.020 1 579 128 54 ILE HG12 H 1.315 0.020 2 580 128 54 ILE HG13 H 1.641 0.020 2 581 128 54 ILE HG2 H 0.974 0.020 1 582 128 54 ILE HD1 H 0.945 0.020 1 583 128 54 ILE C C 176.825 0.400 1 584 128 54 ILE CA C 63.307 0.400 1 585 128 54 ILE CB C 37.625 0.400 1 586 128 54 ILE CG1 C 28.256 0.400 1 587 128 54 ILE CG2 C 16.797 0.400 1 588 128 54 ILE CD1 C 12.893 0.400 1 589 128 54 ILE N N 125.176 0.400 1 590 129 55 GLY H H 8.888 0.020 1 591 129 55 GLY HA2 H 4.376 0.020 2 592 129 55 GLY HA3 H 3.864 0.020 2 593 129 55 GLY C C 178.928 0.400 1 594 129 55 GLY CA C 44.884 0.400 1 595 129 55 GLY N N 114.581 0.400 1 596 130 56 THR H H 8.132 0.020 1 597 130 56 THR HA H 5.294 0.020 1 598 130 56 THR HB H 3.903 0.020 1 599 130 56 THR HG2 H 0.884 0.020 1 600 130 56 THR C C 168.400 0.400 1 601 130 56 THR CA C 60.262 0.400 1 602 130 56 THR CB C 72.701 0.400 1 603 130 56 THR CG2 C 21.326 0.400 1 604 130 56 THR N N 110.279 0.400 1 605 131 57 LYS H H 9.579 0.020 1 606 131 57 LYS HA H 4.829 0.020 1 607 131 57 LYS HB2 H 1.646 0.020 2 608 131 57 LYS HB3 H 1.500 0.020 2 609 131 57 LYS HG2 H 1.210 0.020 2 610 131 57 LYS HG3 H 1.057 0.020 2 611 131 57 LYS HD2 H 1.568 0.020 2 612 131 57 LYS HD3 H 1.568 0.020 2 613 131 57 LYS HE2 H 3.010 0.020 2 614 131 57 LYS HE3 H 2.875 0.020 2 615 131 57 LYS C C 179.939 0.400 1 616 131 57 LYS CA C 54.053 0.400 1 617 131 57 LYS CB C 35.945 0.400 1 618 131 57 LYS CG C 23.800 0.400 1 619 131 57 LYS CD C 29.463 0.400 1 620 131 57 LYS CE C 42.209 0.400 1 621 131 57 LYS N N 117.394 0.400 1 622 132 58 PHE H H 9.347 0.020 1 623 132 58 PHE HA H 4.393 0.020 1 624 132 58 PHE HB2 H 2.864 0.020 2 625 132 58 PHE HB3 H 3.021 0.020 2 626 132 58 PHE HD1 H 6.872 0.020 1 627 132 58 PHE HD2 H 6.872 0.020 1 628 132 58 PHE C C 178.908 0.400 1 629 132 58 PHE CA C 59.926 0.400 1 630 132 58 PHE CB C 39.295 0.400 1 631 132 58 PHE N N 123.518 0.400 1 632 133 59 ASP H H 8.091 0.020 1 633 133 59 ASP HA H 4.976 0.020 1 634 133 59 ASP HB2 H 2.594 0.020 2 635 133 59 ASP HB3 H 2.848 0.020 2 636 133 59 ASP CA C 49.851 0.400 1 637 133 59 ASP CB C 43.416 0.400 1 638 133 59 ASP N N 130.494 0.400 1 639 134 60 PRO HA H 4.077 0.020 1 640 134 60 PRO HB2 H 2.073 0.020 2 641 134 60 PRO HB3 H 2.364 0.020 2 642 134 60 PRO HG2 H 2.037 0.020 2 643 134 60 PRO HG3 H 2.037 0.020 2 644 134 60 PRO HD2 H 3.610 0.020 2 645 134 60 PRO HD3 H 3.610 0.020 2 646 134 60 PRO C C 176.646 0.400 1 647 134 60 PRO CA C 63.636 0.400 1 648 134 60 PRO CB C 32.800 0.400 1 649 134 60 PRO CG C 27.019 0.400 1 650 134 60 PRO CD C 49.673 0.400 1 651 135 61 ILE H H 7.844 0.020 1 652 135 61 ILE HA H 3.900 0.020 1 653 135 61 ILE HB H 2.255 0.020 1 654 135 61 ILE HG12 H 1.538 0.020 2 655 135 61 ILE HG13 H 1.278 0.020 2 656 135 61 ILE HG2 H 0.867 0.020 1 657 135 61 ILE HD1 H 0.847 0.020 1 658 135 61 ILE C C 175.842 0.400 1 659 135 61 ILE CA C 63.390 0.400 1 660 135 61 ILE CB C 35.916 0.400 1 661 135 61 ILE CG1 C 27.684 0.400 1 662 135 61 ILE CG2 C 16.826 0.400 1 663 135 61 ILE CD1 C 10.966 0.400 1 664 135 61 ILE N N 118.026 0.400 1 665 136 62 SER H H 7.779 0.020 1 666 136 62 SER HA H 4.144 0.020 1 667 136 62 SER HB2 H 3.849 0.020 2 668 136 62 SER HB3 H 3.752 0.020 2 669 136 62 SER C C 178.752 0.400 1 670 136 62 SER CA C 59.461 0.400 1 671 136 62 SER CB C 63.840 0.400 1 672 136 62 SER N N 113.845 0.400 1 673 137 63 ARG H H 7.935 0.020 1 674 137 63 ARG HA H 3.231 0.020 1 675 137 63 ARG HB2 H 2.112 0.020 2 676 137 63 ARG HB3 H 1.875 0.020 2 677 137 63 ARG HG2 H 1.558 0.020 2 678 137 63 ARG HG3 H 1.483 0.020 2 679 137 63 ARG HD2 H 3.301 0.020 2 680 137 63 ARG HD3 H 3.252 0.020 2 681 137 63 ARG HE H 7.128 0.020 1 682 137 63 ARG C C 180.002 0.400 1 683 137 63 ARG CA C 57.110 0.400 1 684 137 63 ARG CB C 26.203 0.400 1 685 137 63 ARG CG C 27.489 0.400 1 686 137 63 ARG CD C 44.083 0.400 1 687 137 63 ARG N N 116.720 0.400 1 688 137 63 ARG NE N 85.048 0.400 1 689 138 64 ASN H H 6.857 0.020 1 690 138 64 ASN HA H 4.701 0.020 1 691 138 64 ASN HB2 H 2.509 0.020 2 692 138 64 ASN HB3 H 2.443 0.020 2 693 138 64 ASN HD21 H 7.159 0.020 2 694 138 64 ASN HD22 H 6.766 0.020 2 695 138 64 ASN C C 179.580 0.400 1 696 138 64 ASN CA C 50.812 0.400 1 697 138 64 ASN CB C 41.745 0.400 1 698 138 64 ASN N N 113.845 0.400 1 699 138 64 ASN ND2 N 112.398 0.400 1 700 139 65 CYS H H 8.519 0.020 1 701 139 65 CYS HA H 5.220 0.020 1 702 139 65 CYS HB2 H 3.149 0.020 2 703 139 65 CYS HB3 H 3.149 0.020 2 704 139 65 CYS C C 178.616 0.400 1 705 139 65 CYS CA C 56.188 0.400 1 706 139 65 CYS CB C 40.808 0.400 1 707 139 65 CYS N N 120.168 0.400 1 708 140 66 VAL H H 9.531 0.020 1 709 140 66 VAL HA H 4.667 0.020 1 710 140 66 VAL HB H 2.289 0.020 1 711 140 66 VAL HG1 H 0.846 0.020 2 712 140 66 VAL HG2 H 0.874 0.020 2 713 140 66 VAL C C 178.299 0.400 1 714 140 66 VAL CA C 59.138 0.400 1 715 140 66 VAL CB C 35.402 0.400 1 716 140 66 VAL CG1 C 21.213 0.400 1 717 140 66 VAL CG2 C 21.167 0.400 1 718 140 66 VAL N N 119.928 0.400 1 719 141 67 LEU H H 8.363 0.020 1 720 141 67 LEU HA H 4.009 0.020 1 721 141 67 LEU HB2 H 1.636 0.020 2 722 141 67 LEU HB3 H 1.579 0.020 2 723 141 67 LEU HG H 1.678 0.020 1 724 141 67 LEU HD1 H 0.909 0.020 2 725 141 67 LEU HD2 H 0.909 0.020 2 726 141 67 LEU C C 176.847 0.400 1 727 141 67 LEU CA C 56.842 0.400 1 728 141 67 LEU CB C 42.202 0.400 1 729 141 67 LEU CG C 26.988 0.400 1 730 141 67 LEU CD1 C 23.780 0.400 1 731 141 67 LEU CD2 C 23.780 0.400 1 732 141 67 LEU N N 121.749 0.400 1 733 142 68 ASP H H 8.271 0.020 1 734 142 68 ASP HA H 4.627 0.020 1 735 142 68 ASP HB2 H 2.743 0.020 2 736 142 68 ASP HB3 H 2.155 0.020 2 737 142 68 ASP C C 179.175 0.400 1 738 142 68 ASP CA C 53.044 0.400 1 739 142 68 ASP CB C 40.741 0.400 1 740 142 68 ASP N N 123.416 0.400 1 741 143 69 ASN H H 7.833 0.020 1 742 143 69 ASN HA H 4.490 0.020 1 743 143 69 ASN HB2 H 2.776 0.020 2 744 143 69 ASN HB3 H 2.715 0.020 2 745 143 69 ASN HD21 H 7.490 0.020 2 746 143 69 ASN HD22 H 6.727 0.020 2 747 143 69 ASN CA C 54.145 0.400 1 748 143 69 ASN CB C 40.304 0.400 1 749 143 69 ASN N N 126.108 0.400 1 750 143 69 ASN ND2 N 111.580 0.400 1 stop_ save_