data_30677 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of an organic hydroperoxide resistance protein from Burkholderia pseudomallei. Seattle Structural Genomics Center for Infectious Disease target BupsA.00074.a. ; _BMRB_accession_number 30677 _BMRB_flat_file_name bmr30677.str _Entry_type original _Submission_date 2019-09-29 _Accession_date 2019-09-29 _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 Buchko G. W. . 2 'Seattle Structural Genomics Center for Infectious Disease (SSGCID)' SSGCID . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 604 "13C chemical shifts" 482 "15N chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-14 original BMRB . stop_ _Original_release_date 2019-10-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone and side chain (1)H, (13)C, and (15)N NMR assignments for the organic hydroperoxide resistance protein (Ohr) from Burkholderia pseudomallei. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19888681 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko G. W. . 2 Hewitt S. N. . 3 Napuli A. J. . 4 'Van Voorhis' W. C. . 5 Myler P. J. . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 3 _Journal_issue 2 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 163 _Page_last 166 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Organic hydroperoxide resistance protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $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 entity_1 _Molecular_mass 14413.182 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 139 _Mol_residue_sequence ; MNILYKTAATSTGGRDGRAT SHDQKLDVKLSAPRELGGAG AEGTNPEQLFAAGYSACFLS AMKFVAGQNKQTLPADTTVT AEVGIGPNEEGGFALDVELR VALPGLDAAAAKTLVDRAHH VCPYSNATRNNVAVRLVVA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 ILE 4 LEU 5 TYR 6 LYS 7 THR 8 ALA 9 ALA 10 THR 11 SER 12 THR 13 GLY 14 GLY 15 ARG 16 ASP 17 GLY 18 ARG 19 ALA 20 THR 21 SER 22 HIS 23 ASP 24 GLN 25 LYS 26 LEU 27 ASP 28 VAL 29 LYS 30 LEU 31 SER 32 ALA 33 PRO 34 ARG 35 GLU 36 LEU 37 GLY 38 GLY 39 ALA 40 GLY 41 ALA 42 GLU 43 GLY 44 THR 45 ASN 46 PRO 47 GLU 48 GLN 49 LEU 50 PHE 51 ALA 52 ALA 53 GLY 54 TYR 55 SER 56 ALA 57 CYS 58 PHE 59 LEU 60 SER 61 ALA 62 MET 63 LYS 64 PHE 65 VAL 66 ALA 67 GLY 68 GLN 69 ASN 70 LYS 71 GLN 72 THR 73 LEU 74 PRO 75 ALA 76 ASP 77 THR 78 THR 79 VAL 80 THR 81 ALA 82 GLU 83 VAL 84 GLY 85 ILE 86 GLY 87 PRO 88 ASN 89 GLU 90 GLU 91 GLY 92 GLY 93 PHE 94 ALA 95 LEU 96 ASP 97 VAL 98 GLU 99 LEU 100 ARG 101 VAL 102 ALA 103 LEU 104 PRO 105 GLY 106 LEU 107 ASP 108 ALA 109 ALA 110 ALA 111 ALA 112 LYS 113 THR 114 LEU 115 VAL 116 ASP 117 ARG 118 ALA 119 HIS 120 HIS 121 VAL 122 CYS 123 PRO 124 TYR 125 SER 126 ASN 127 ALA 128 THR 129 ARG 130 ASN 131 ASN 132 VAL 133 ALA 134 VAL 135 ARG 136 LEU 137 VAL 138 VAL 139 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 'Burkholderia pseudomallei' 320372 Bacteria . Burkholderia pseudomallei 1710b 'ohr, BURPS1710b_A0863' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20 mM TRIS, 100 mM sodium chloride, 1 mM DTT, 1 mM [U-99% 13C; U-99% 15N] B74, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TRIS 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' $entity_1 1 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20 mM TRIS, 100 mM sodium chloride, 1 mM DTT, 1 mM 99% 13C; U-99% 15N; 50%-2H]] B74, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TRIS 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' $entity_1 1 mM '99% 13C; U-99% 15N; 50%-2H]]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '20 mM TRIS, 100 mM sodium chloride, 1 mM DTT, 1 mM 99% 13C; U-99% 15N] B74, 99% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TRIS 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' $entity_1 1 mM '99% 13C; U-99% 15N]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '20 mM TRIS, 100 mM sodium chloride, 1 mM DTT, 1 mM [U-10% 13C; U-99% 15N] B74, 93% H2O/7% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling TRIS 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM 'natural abundance' $entity_1 1 mM '[U-10% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Felix _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Sparky _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name PSVS _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE II' _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VXRS _Field_strength 750 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VXRS _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 $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_H(CCO)NH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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' 0.12 . M pH 7 0.1 pH pressure 1 . atm temperature 298 0.2 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 . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D C(CO)NH' '3D HNCACB' '3D HNCA' '3D HNCO' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D H(CCO)NH' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_3 $sample_2 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 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 1 MET H H 8.27 0.02 1 2 1 1 MET HA H 4.44 0.02 1 3 1 1 MET HB2 H 1.91 0.02 2 4 1 1 MET HB3 H 1.91 0.02 2 5 1 1 MET HG2 H 2.41 0.02 2 6 1 1 MET HG3 H 2.33 0.02 2 7 1 1 MET HE H 1.84 0.02 1 8 1 1 MET C C 175.1 0.2 1 9 1 1 MET CA C 55.6 0.2 1 10 1 1 MET CB C 33.7 0.2 1 11 1 1 MET CG C 31.6 0.2 1 12 1 1 MET CE C 17.0 0.2 1 13 1 1 MET N N 121.6 0.2 1 14 2 2 ASN H H 8.54 0.02 1 15 2 2 ASN HA H 4.68 0.02 1 16 2 2 ASN HB2 H 2.74 0.02 2 17 2 2 ASN HB3 H 2.63 0.02 2 18 2 2 ASN HD21 H 7.45 0.02 2 19 2 2 ASN HD22 H 6.84 0.02 2 20 2 2 ASN C C 173.5 0.2 1 21 2 2 ASN CA C 52.5 0.2 1 22 2 2 ASN CB C 38.8 0.1 1 23 2 2 ASN N N 122.2 0.2 1 24 2 2 ASN ND2 N 111.9 0.2 1 25 3 3 ILE H H 8.06 0.02 1 26 3 3 ILE HA H 3.88 0.02 1 27 3 3 ILE HB H 1.85 0.02 1 28 3 3 ILE HG12 H 1.39 0.02 2 29 3 3 ILE HG13 H 1.15 0.02 2 30 3 3 ILE HG2 H 0.74 0.02 1 31 3 3 ILE HD1 H 0.61 0.02 1 32 3 3 ILE C C 176.4 0.2 1 33 3 3 ILE CA C 60.2 0.2 1 34 3 3 ILE CB C 37.2 0.2 1 35 3 3 ILE CG1 C 27.2 0.2 1 36 3 3 ILE CG2 C 18.4 0.2 1 37 3 3 ILE CD1 C 11.4 0.2 1 38 3 3 ILE N N 122.4 0.2 1 39 4 4 LEU H H 9.09 0.02 1 40 4 4 LEU HA H 4.42 0.02 1 41 4 4 LEU HG H 1.90 0.02 1 42 4 4 LEU HD1 H 1.03 0.02 1 43 4 4 LEU HD2 H 0.95 0.02 1 44 4 4 LEU C C 176.5 0.2 1 45 4 4 LEU CA C 55.7 0.2 1 46 4 4 LEU CB C 43.7 0.2 1 47 4 4 LEU CG C 27.3 0.2 1 48 4 4 LEU CD1 C 25.6 0.2 1 49 4 4 LEU CD2 C 22.3 0.2 1 50 4 4 LEU N N 127.7 0.2 1 51 5 5 TYR H H 7.36 0.02 1 52 5 5 TYR HA H 4.73 0.02 1 53 5 5 TYR HB2 H 2.88 0.02 2 54 5 5 TYR HB3 H 2.37 0.02 2 55 5 5 TYR HD1 H 6.91 0.02 3 56 5 5 TYR HD2 H 6.91 0.02 3 57 5 5 TYR C C 171.6 0.2 1 58 5 5 TYR CA C 56.8 0.2 1 59 5 5 TYR CB C 41.9 0.2 1 60 5 5 TYR CD1 C 132.7 0.2 3 61 5 5 TYR CD2 C 132.7 0.2 3 62 5 5 TYR N N 116.9 0.2 1 63 6 6 LYS H H 7.63 0.02 1 64 6 6 LYS HA H 4.97 0.02 1 65 6 6 LYS HB2 H 1.46 0.02 2 66 6 6 LYS HB3 H 1.33 0.02 2 67 6 6 LYS HG2 H 1.13 0.02 2 68 6 6 LYS HG3 H 1.07 0.02 2 69 6 6 LYS HD2 H 1.42 0.02 2 70 6 6 LYS HD3 H 1.42 0.02 2 71 6 6 LYS HE2 H 2.74 0.02 2 72 6 6 LYS HE3 H 2.74 0.02 2 73 6 6 LYS C C 172.6 0.2 1 74 6 6 LYS CA C 54.4 0.2 1 75 6 6 LYS CB C 36.2 0.2 1 76 6 6 LYS CG C 24.3 0.2 1 77 6 6 LYS CD C 29.6 0.2 1 78 6 6 LYS CE C 41.9 0.2 1 79 6 6 LYS N N 126.4 0.2 1 80 7 7 THR H H 8.34 0.02 1 81 7 7 THR HA H 4.44 0.02 1 82 7 7 THR HB H 4.10 0.02 1 83 7 7 THR HG2 H 1.10 0.02 1 84 7 7 THR C C 170.4 0.2 1 85 7 7 THR CA C 59.6 0.2 1 86 7 7 THR CB C 69.3 0.2 1 87 7 7 THR CG2 C 18.2 0.2 1 88 7 7 THR N N 117.8 0.2 1 89 8 8 ALA H H 7.85 0.02 1 90 8 8 ALA HA H 5.68 0.02 1 91 8 8 ALA HB H 0.78 0.02 1 92 8 8 ALA CA C 50.2 0.2 1 93 8 8 ALA CB C 22.7 0.2 1 94 8 8 ALA N N 123.7 0.2 1 95 9 9 ALA H H 8.42 0.02 1 96 9 9 ALA HA H 4.99 0.02 1 97 9 9 ALA HB H 0.97 0.02 1 98 9 9 ALA C C 174.4 0.2 1 99 9 9 ALA CA C 51.3 0.2 1 100 9 9 ALA CB C 21.4 0.2 1 101 9 9 ALA N N 119.1 0.2 1 102 10 10 THR H H 8.40 0.02 1 103 10 10 THR HA H 5.35 0.02 1 104 10 10 THR HB H 3.95 0.02 1 105 10 10 THR HG2 H 1.17 0.02 1 106 10 10 THR C C 174.1 0.2 1 107 10 10 THR CA C 62.4 0.2 1 108 10 10 THR CB C 71.9 0.2 1 109 10 10 THR CG2 C 21.7 0.2 1 110 10 10 THR N N 116.7 0.2 1 111 11 11 SER H H 9.28 0.02 1 112 11 11 SER HA H 5.60 0.02 1 113 11 11 SER HB2 H 3.65 0.02 2 114 11 11 SER HB3 H 3.56 0.02 2 115 11 11 SER C C 173.4 0.2 1 116 11 11 SER CA C 58.0 0.2 1 117 11 11 SER CB C 65.4 0.2 1 118 11 11 SER N N 124.2 0.2 1 119 12 12 THR H H 8.37 0.02 1 120 12 12 THR HA H 4.54 0.02 1 121 12 12 THR HB H 4.12 0.02 1 122 12 12 THR HG2 H 1.24 0.02 1 123 12 12 THR C C 175.9 0.2 1 124 12 12 THR CA C 60.3 0.2 1 125 12 12 THR CB C 70.8 0.2 1 126 12 12 THR CG2 C 21.5 0.2 1 127 12 12 THR N N 115.6 0.2 1 128 13 13 GLY H H 9.33 0.02 1 129 13 13 GLY HA2 H 3.58 0.02 2 130 13 13 GLY HA3 H 3.58 0.02 2 131 13 13 GLY C C 175.1 0.2 1 132 13 13 GLY CA C 47.3 0.2 1 133 13 13 GLY N N 116.2 0.2 1 134 14 14 GLY H H 7.78 0.02 1 135 14 14 GLY C C 173.3 0.2 1 136 14 14 GLY CA C 45.2 0.2 1 137 14 14 GLY N N 110.7 0.2 1 138 15 15 ARG H H 8.95 0.02 1 139 15 15 ARG C C 175.8 0.2 1 140 15 15 ARG CA C 58.9 0.2 1 141 15 15 ARG CB C 28.9 0.2 1 142 15 15 ARG N N 122.9 0.2 1 143 16 16 ASP H H 7.15 0.02 1 144 16 16 ASP HA H 5.24 0.02 1 145 16 16 ASP HB2 H 2.58 0.02 2 146 16 16 ASP HB3 H 2.42 0.02 2 147 16 16 ASP C C 175.3 0.2 1 148 16 16 ASP CA C 53.8 0.2 1 149 16 16 ASP CB C 42.4 0.2 1 150 16 16 ASP N N 116.3 0.2 1 151 17 17 GLY H H 8.29 0.02 1 152 17 17 GLY HA2 H 4.13 0.02 2 153 17 17 GLY HA3 H 4.05 0.02 2 154 17 17 GLY C C 172.5 0.2 1 155 17 17 GLY CA C 44.6 0.2 1 156 17 17 GLY N N 110.3 0.2 1 157 18 18 ARG H H 8.66 0.02 1 158 18 18 ARG HA H 5.16 0.02 1 159 18 18 ARG HB2 H 1.72 0.02 2 160 18 18 ARG HB3 H 1.72 0.02 2 161 18 18 ARG HG2 H 1.58 0.02 2 162 18 18 ARG HG3 H 1.47 0.02 2 163 18 18 ARG HD2 H 3.14 0.02 2 164 18 18 ARG HD3 H 3.01 0.02 2 165 18 18 ARG C C 173.6 0.2 1 166 18 18 ARG CA C 55.3 0.2 1 167 18 18 ARG CB C 34.6 0.2 1 168 18 18 ARG CG C 26.8 0.2 1 169 18 18 ARG CD C 43.7 0.2 1 170 18 18 ARG N N 127.3 0.2 1 171 19 19 ALA H H 8.73 0.02 1 172 19 19 ALA HA H 5.46 0.02 1 173 19 19 ALA HB H 1.16 0.02 1 174 19 19 ALA C C 176.0 0.2 1 175 19 19 ALA CA C 51.5 0.2 1 176 19 19 ALA CB C 22.7 0.2 1 177 19 19 ALA N N 127.1 0.2 1 178 20 20 THR H H 8.09 0.02 1 179 20 20 THR HA H 5.43 0.02 1 180 20 20 THR HB H 3.77 0.02 1 181 20 20 THR HG2 H 1.50 0.02 1 182 20 20 THR C C 175.9 0.2 1 183 20 20 THR CA C 60.5 0.2 1 184 20 20 THR CB C 72.5 0.2 1 185 20 20 THR CG2 C 21.6 0.2 1 186 20 20 THR N N 114.4 0.2 1 187 21 21 SER H H 10.01 0.02 1 188 21 21 SER HA H 5.18 0.02 1 189 21 21 SER HB2 H 4.48 0.02 2 190 21 21 SER HB3 H 3.84 0.02 2 191 21 21 SER C C 177.0 0.2 1 192 21 21 SER CA C 58.6 0.2 1 193 21 21 SER CB C 64.1 0.2 1 194 21 21 SER N N 124.0 0.2 1 195 22 22 HIS H H 8.70 0.02 1 196 22 22 HIS HA H 4.52 0.02 1 197 22 22 HIS HB2 H 3.22 0.02 2 198 22 22 HIS HB3 H 3.22 0.02 2 199 22 22 HIS C C 175.3 0.2 1 200 22 22 HIS CA C 58.5 0.2 1 201 22 22 HIS CB C 29.6 0.2 1 202 22 22 HIS N N 122.7 0.2 1 203 23 23 ASP H H 7.78 0.02 1 204 23 23 ASP HA H 4.59 0.02 1 205 23 23 ASP HB2 H 3.18 0.02 2 206 23 23 ASP HB3 H 2.52 0.02 2 207 23 23 ASP C C 176.1 0.2 1 208 23 23 ASP CA C 52.5 0.2 1 209 23 23 ASP CB C 40.9 0.2 1 210 23 23 ASP N N 116.6 0.2 1 211 24 24 GLN H H 8.00 0.02 1 212 24 24 GLN HA H 3.58 0.02 1 213 24 24 GLN HB2 H 2.39 0.02 2 214 24 24 GLN HB3 H 2.31 0.02 2 215 24 24 GLN HG2 H 2.29 0.02 2 216 24 24 GLN HG3 H 2.29 0.02 2 217 24 24 GLN HE21 H 7.42 0.02 2 218 24 24 GLN HE22 H 6.71 0.02 2 219 24 24 GLN C C 174.9 0.2 1 220 24 24 GLN CA C 58.2 0.2 1 221 24 24 GLN CB C 26.6 0.2 1 222 24 24 GLN CG C 35.1 0.2 1 223 24 24 GLN N N 112.4 0.2 1 224 24 24 GLN NE2 N 112.1 0.2 1 225 25 25 LYS H H 7.81 0.02 1 226 25 25 LYS HA H 4.03 0.02 1 227 25 25 LYS HG2 H 1.31 0.02 2 228 25 25 LYS HG3 H 1.31 0.02 2 229 25 25 LYS HE2 H 3.04 0.02 2 230 25 25 LYS HE3 H 2.99 0.02 2 231 25 25 LYS C C 175.8 0.2 1 232 25 25 LYS CA C 59.0 0.2 1 233 25 25 LYS CB C 32.0 0.2 1 234 25 25 LYS CG C 26.9 0.2 1 235 25 25 LYS CE C 43.1 0.2 1 236 25 25 LYS N N 118.6 0.2 1 237 26 26 LEU H H 7.91 0.02 1 238 26 26 LEU HA H 4.58 0.02 1 239 26 26 LEU HG H 1.39 0.02 1 240 26 26 LEU HD1 H 0.93 0.02 1 241 26 26 LEU HD2 H 0.75 0.02 1 242 26 26 LEU C C 174.4 0.2 1 243 26 26 LEU CA C 53.5 0.2 1 244 26 26 LEU CB C 44.2 0.2 1 245 26 26 LEU CG C 27.7 0.2 1 246 26 26 LEU CD1 C 23.9 0.2 1 247 26 26 LEU CD2 C 27.9 0.2 1 248 26 26 LEU N N 120.1 0.2 1 249 27 27 ASP H H 8.73 0.02 1 250 27 27 ASP HA H 5.29 0.02 1 251 27 27 ASP HB2 H 2.82 0.02 2 252 27 27 ASP HB3 H 2.47 0.02 2 253 27 27 ASP C C 175.1 0.2 1 254 27 27 ASP CA C 54.3 0.2 1 255 27 27 ASP CB C 41.7 0.2 1 256 27 27 ASP N N 128.3 0.2 1 257 28 28 VAL H H 8.96 0.02 1 258 28 28 VAL HA H 4.84 0.02 1 259 28 28 VAL HB H 2.07 0.02 1 260 28 28 VAL HG1 H 0.86 0.02 1 261 28 28 VAL HG2 H 0.78 0.02 1 262 28 28 VAL CA C 58.5 0.2 1 263 28 28 VAL CB C 35.3 0.2 1 264 28 28 VAL CG1 C 22.7 0.2 1 265 28 28 VAL CG2 C 18.3 0.2 1 266 28 28 VAL N N 115.7 0.2 1 267 29 29 LYS H H 8.51 0.02 1 268 29 29 LYS HA H 4.49 0.02 1 269 29 29 LYS HB2 H 1.87 0.02 2 270 29 29 LYS HB3 H 1.76 0.02 2 271 29 29 LYS HG2 H 1.52 0.02 2 272 29 29 LYS HG3 H 1.37 0.02 2 273 29 29 LYS HD2 H 1.70 0.02 2 274 29 29 LYS HD3 H 1.64 0.02 2 275 29 29 LYS HE2 H 3.01 0.02 2 276 29 29 LYS HE3 H 3.01 0.02 2 277 29 29 LYS C C 175.1 0.2 1 278 29 29 LYS CA C 55.3 0.2 1 279 29 29 LYS CB C 33.7 0.2 1 280 29 29 LYS CG C 25.4 0.2 1 281 29 29 LYS CD C 29.0 0.2 1 282 29 29 LYS N N 123.1 0.2 1 283 30 30 LEU H H 8.72 0.02 1 284 30 30 LEU HA H 5.18 0.02 1 285 30 30 LEU HG H 1.30 0.02 1 286 30 30 LEU HD1 H 0.65 0.02 1 287 30 30 LEU HD2 H 0.49 0.02 1 288 30 30 LEU C C 176.3 0.2 1 289 30 30 LEU CA C 52.5 0.2 1 290 30 30 LEU CG C 28.5 0.2 1 291 30 30 LEU CD1 C 27.1 0.2 1 292 30 30 LEU CD2 C 26.2 0.2 1 293 30 30 LEU N N 126.8 0.2 1 294 31 31 SER H H 8.81 0.02 1 295 31 31 SER HA H 5.12 0.02 1 296 31 31 SER HB2 H 3.66 0.02 2 297 31 31 SER HB3 H 3.24 0.02 2 298 31 31 SER C C 174.1 0.2 1 299 31 31 SER CA C 56.9 0.2 1 300 31 31 SER CB C 66.2 0.2 1 301 31 31 SER N N 116.9 0.2 1 302 32 32 ALA H H 8.93 0.02 1 303 32 32 ALA HA H 4.70 0.02 1 304 32 32 ALA HB H 1.15 0.02 1 305 32 32 ALA CA C 50.1 0.2 1 306 32 32 ALA CB C 17.8 0.2 1 307 32 32 ALA N N 132.8 0.2 1 308 34 34 ARG H H 9.23 0.02 1 309 34 34 ARG HA H 4.21 0.02 1 310 34 34 ARG HB2 H 1.78 0.02 2 311 34 34 ARG HB3 H 1.74 0.02 2 312 34 34 ARG HG2 H 1.61 0.02 2 313 34 34 ARG HG3 H 1.61 0.02 2 314 34 34 ARG HD2 H 3.23 0.02 2 315 34 34 ARG HD3 H 3.23 0.02 2 316 34 34 ARG CA C 59.0 0.2 1 317 34 34 ARG CB C 29.5 0.2 1 318 34 34 ARG CG C 27.7 0.2 1 319 34 34 ARG CD C 43.2 0.2 1 320 34 34 ARG N N 125.3 0.2 1 321 35 35 GLU H H 10.82 0.02 1 322 35 35 GLU HA H 4.06 0.02 1 323 35 35 GLU HB2 H 2.36 0.02 2 324 35 35 GLU HB3 H 1.85 0.02 2 325 35 35 GLU HG2 H 3.07 0.02 2 326 35 35 GLU HG3 H 2.58 0.02 2 327 35 35 GLU C C 177.1 0.2 1 328 35 35 GLU CA C 60.7 0.2 1 329 35 35 GLU CB C 30.2 0.2 1 330 35 35 GLU CG C 38.3 0.2 1 331 35 35 GLU N N 120.7 0.2 1 332 36 36 LEU H H 7.14 0.02 1 333 36 36 LEU HA H 4.58 0.02 1 334 36 36 LEU HB2 H 1.15 0.02 1 335 36 36 LEU HB3 H 1.15 0.02 1 336 36 36 LEU HG H 1.21 0.02 1 337 36 36 LEU HD1 H 0.66 0.02 1 338 36 36 LEU HD2 H 0.71 0.02 1 339 36 36 LEU C C 176.4 0.2 1 340 36 36 LEU CA C 53.1 0.2 1 341 36 36 LEU CB C 41.6 0.2 1 342 36 36 LEU CG C 27.6 0.2 1 343 36 36 LEU CD1 C 25.7 0.2 2 344 36 36 LEU CD2 C 23.3 0.2 2 345 36 36 LEU N N 114.9 0.2 1 346 37 37 GLY H H 7.95 0.02 1 347 37 37 GLY HA2 H 4.23 0.02 2 348 37 37 GLY HA3 H 3.76 0.02 2 349 37 37 GLY C C 174.8 0.2 1 350 37 37 GLY CA C 45.3 0.2 1 351 37 37 GLY N N 107.0 0.2 1 352 38 38 GLY H H 7.62 0.02 1 353 38 38 GLY HA2 H 4.33 0.02 2 354 38 38 GLY HA3 H 3.61 0.02 2 355 38 38 GLY CA C 44.1 0.2 1 356 38 38 GLY N N 107.8 0.2 1 357 39 39 ALA H H 8.46 0.02 1 358 39 39 ALA HA H 4.36 0.02 1 359 39 39 ALA HB H 1.42 0.02 1 360 39 39 ALA C C 178.9 0.2 1 361 39 39 ALA CA C 52.4 0.2 1 362 39 39 ALA CB C 19.3 0.2 1 363 39 39 ALA N N 120.3 0.2 1 364 40 40 GLY H H 8.32 0.02 1 365 40 40 GLY HA2 H 3.94 0.02 2 366 40 40 GLY HA3 H 3.85 0.02 2 367 40 40 GLY C C 174.6 0.2 1 368 40 40 GLY CA C 46.7 0.2 1 369 40 40 GLY N N 106.8 0.2 1 370 41 41 ALA H H 8.18 0.02 1 371 41 41 ALA HA H 4.40 0.02 1 372 41 41 ALA HB H 1.48 0.02 1 373 41 41 ALA C C 176.8 0.2 1 374 41 41 ALA CA C 51.9 0.2 1 375 41 41 ALA CB C 18.8 0.2 1 376 41 41 ALA N N 123.0 0.2 1 377 42 42 GLU H H 8.55 0.02 1 378 42 42 GLU HA H 4.15 0.02 1 379 42 42 GLU HB2 H 2.02 0.02 2 380 42 42 GLU HB3 H 2.02 0.02 2 381 42 42 GLU HG2 H 2.33 0.02 2 382 42 42 GLU HG3 H 2.25 0.02 2 383 42 42 GLU C C 176.1 0.2 1 384 42 42 GLU CA C 57.9 0.2 1 385 42 42 GLU CB C 29.9 0.2 1 386 42 42 GLU CG C 36.0 0.2 1 387 42 42 GLU N N 118.7 0.2 1 388 43 43 GLY H H 8.06 0.02 1 389 43 43 GLY HA2 H 3.97 0.02 2 390 43 43 GLY HA3 H 3.97 0.02 2 391 43 43 GLY C C 173.5 0.2 1 392 43 43 GLY CA C 44.5 0.2 1 393 43 43 GLY N N 110.0 0.2 1 394 44 44 THR H H 8.34 0.02 1 395 44 44 THR HB H 4.11 0.02 1 396 44 44 THR HG2 H 1.17 0.02 1 397 44 44 THR C C 172.5 0.2 1 398 44 44 THR CA C 58.4 0.2 1 399 44 44 THR CB C 69.3 0.2 1 400 44 44 THR CG2 C 18.8 0.2 1 401 44 44 THR N N 113.4 0.2 1 402 45 45 ASN H H 9.42 0.02 1 403 45 45 ASN CA C 52.5 0.2 1 404 45 45 ASN CB C 39.8 0.2 1 405 45 45 ASN N N 115.0 0.2 1 406 46 46 PRO C C 175.2 0.2 1 407 46 46 PRO CA C 65.9 0.2 1 408 46 46 PRO CB C 29.4 0.2 1 409 47 47 GLU H H 7.61 0.02 1 410 47 47 GLU HA H 4.39 0.02 1 411 47 47 GLU C C 178.0 0.2 1 412 47 47 GLU CA C 61.8 0.2 1 413 47 47 GLU CB C 29.4 0.2 1 414 47 47 GLU N N 117.2 0.2 1 415 48 48 GLN H H 8.16 0.02 1 416 48 48 GLN HA H 3.76 0.02 1 417 48 48 GLN HB2 H 2.26 0.02 2 418 48 48 GLN HB3 H 1.88 0.02 2 419 48 48 GLN HG2 H 3.02 0.02 2 420 48 48 GLN HG3 H 2.48 0.02 2 421 48 48 GLN CA C 60.4 0.2 1 422 48 48 GLN CB C 28.6 0.2 1 423 48 48 GLN CG C 36.2 0.2 1 424 48 48 GLN N N 120.5 0.2 1 425 49 49 LEU H H 7.85 0.02 1 426 49 49 LEU HD1 H 0.57 0.02 1 427 49 49 LEU HD2 H 0.90 0.02 1 428 49 49 LEU C C 178.0 0.2 1 429 49 49 LEU CA C 58.5 0.2 1 430 49 49 LEU CD1 C 25.3 0.2 1 431 49 49 LEU CD2 C 25.3 0.2 1 432 49 49 LEU N N 119.3 0.2 1 433 50 50 PHE H H 8.63 0.02 1 434 50 50 PHE HA H 4.30 0.02 1 435 50 50 PHE HB2 H 3.51 0.02 2 436 50 50 PHE HB3 H 3.21 0.02 2 437 50 50 PHE HD1 H 7.28 0.02 3 438 50 50 PHE HD2 H 7.28 0.02 3 439 50 50 PHE HE1 H 6.94 0.02 3 440 50 50 PHE HE2 H 6.94 0.02 3 441 50 50 PHE C C 174.6 0.2 1 442 50 50 PHE CA C 60.1 0.2 1 443 50 50 PHE CB C 39.5 0.2 1 444 50 50 PHE CD1 C 132.1 0.2 3 445 50 50 PHE CD2 C 132.1 0.2 3 446 50 50 PHE CE1 C 130.2 0.2 3 447 50 50 PHE CE2 C 130.2 0.2 3 448 50 50 PHE N N 118.3 0.2 1 449 51 51 ALA H H 8.66 0.02 1 450 51 51 ALA HA H 3.55 0.02 1 451 51 51 ALA HB H 1.54 0.02 1 452 51 51 ALA C C 180.2 0.2 1 453 51 51 ALA CA C 55.0 0.2 1 454 51 51 ALA CB C 18.3 0.2 1 455 51 51 ALA N N 120.6 0.2 1 456 52 52 ALA H H 8.47 0.02 1 457 52 52 ALA HA H 3.44 0.02 1 458 52 52 ALA HB H 1.19 0.02 1 459 52 52 ALA C C 176.7 0.2 1 460 52 52 ALA CA C 55.1 0.02 1 461 52 52 ALA CB C 19.0 0.2 1 462 52 52 ALA N N 121.3 0.2 1 463 53 53 GLY H H 8.06 0.02 1 464 53 53 GLY HA2 H 3.63 0.02 2 465 53 53 GLY HA3 H 3.21 0.02 2 466 53 53 GLY C C 173.9 0.2 1 467 53 53 GLY CA C 48.2 0.2 1 468 53 53 GLY N N 103.2 0.2 1 469 54 54 TYR H H 8.79 0.02 1 470 54 54 TYR HA H 3.89 0.02 1 471 54 54 TYR HB2 H 2.38 0.02 2 472 54 54 TYR HB3 H 2.09 0.02 2 473 54 54 TYR HD1 H 6.93 0.02 3 474 54 54 TYR HD2 H 6.93 0.02 3 475 54 54 TYR HE1 H 6.87 0.02 3 476 54 54 TYR HE2 H 6.87 0.02 3 477 54 54 TYR C C 178.8 0.2 1 478 54 54 TYR CA C 57.4 0.2 1 479 54 54 TYR CB C 36.9 0.2 1 480 54 54 TYR CD1 C 131.0 0.2 3 481 54 54 TYR CD2 C 131.0 0.2 3 482 54 54 TYR CE1 C 117.3 0.2 3 483 54 54 TYR CE2 C 117.3 0.2 3 484 54 54 TYR N N 120.9 0.2 1 485 55 55 SER H H 7.82 0.02 1 486 55 55 SER HA H 3.53 0.02 1 487 55 55 SER C C 175.6 0.2 1 488 55 55 SER CA C 62.6 0.2 1 489 55 55 SER CB C 68.8 0.2 1 490 55 55 SER N N 112.1 0.2 1 491 56 56 ALA H H 7.30 0.02 1 492 56 56 ALA HB H 1.19 0.02 1 493 56 56 ALA CA C 54.8 0.2 1 494 56 56 ALA CB C 20.2 0.2 1 495 56 56 ALA N N 124.7 0.2 1 496 57 57 CYS H H 8.35 0.02 1 497 57 57 CYS CA C 64.7 0.2 1 498 57 57 CYS N N 120.6 0.2 1 499 58 58 PHE H H 9.48 0.02 1 500 58 58 PHE HA H 3.98 0.02 1 501 58 58 PHE HB2 H 3.33 0.02 2 502 58 58 PHE CA C 63.3 0.2 1 503 58 58 PHE N N 120.9 0.2 1 504 60 60 SER C C 176.4 0.2 1 505 61 61 ALA H H 9.45 0.02 1 506 61 61 ALA HA H 4.31 0.02 1 507 61 61 ALA HB H 1.53 0.02 1 508 61 61 ALA C C 179.3 0.2 1 509 61 61 ALA CA C 55.3 0.2 1 510 61 61 ALA CB C 17.5 0.2 1 511 61 61 ALA N N 129.9 0.2 1 512 62 62 MET H H 8.25 0.02 1 513 62 62 MET HA H 3.89 0.02 1 514 62 62 MET HE H 1.99 0.02 1 515 62 62 MET CA C 60.3 0.2 1 516 62 62 MET CB C 33.6 0.2 1 517 62 62 MET CE C 16.9 0.2 1 518 62 62 MET N N 117.7 0.2 1 519 63 63 LYS H H 8.29 0.02 1 520 63 63 LYS CB C 35.1 0.2 1 521 63 63 LYS N N 118.4 0.2 1 522 64 64 PHE H H 8.52 0.02 1 523 64 64 PHE HA H 4.36 0.02 1 524 64 64 PHE HB2 H 3.51 0.02 2 525 64 64 PHE HB3 H 3.37 0.02 2 526 64 64 PHE HD1 H 7.28 0.02 3 527 64 64 PHE HD2 H 7.28 0.02 3 528 64 64 PHE HE1 H 7.40 0.02 3 529 64 64 PHE HE2 H 7.40 0.02 3 530 64 64 PHE CA C 61.0 0.2 1 531 64 64 PHE CB C 39.0 0.2 1 532 64 64 PHE CD1 C 132.1 0.2 3 533 64 64 PHE CD2 C 132.1 0.2 3 534 64 64 PHE CE1 C 131.7 0.2 3 535 64 64 PHE CE2 C 131.7 0.2 3 536 64 64 PHE N N 123.1 0.2 1 537 65 65 VAL H H 8.40 0.02 1 538 65 65 VAL HA H 3.57 0.02 1 539 65 65 VAL HB H 2.15 0.02 1 540 65 65 VAL HG1 H 0.98 0.02 1 541 65 65 VAL HG2 H 1.17 0.02 1 542 65 65 VAL C C 179.0 0.2 1 543 65 65 VAL CA C 66.1 0.2 1 544 65 65 VAL CB C 32.0 0.2 1 545 65 65 VAL CG1 C 22.1 0.2 1 546 65 65 VAL CG2 C 22.1 0.2 1 547 65 65 VAL N N 120.5 0.2 1 548 66 66 ALA H H 8.77 0.02 1 549 66 66 ALA HA H 4.13 0.02 1 550 66 66 ALA HB H 1.32 0.02 1 551 66 66 ALA C C 180.0 0.2 1 552 66 66 ALA CA C 55.2 0.2 1 553 66 66 ALA CB C 17.4 0.2 1 554 66 66 ALA N N 123.4 0.2 1 555 67 67 GLY H H 8.29 0.02 1 556 67 67 GLY HA2 H 3.97 0.02 2 557 67 67 GLY HA3 H 3.97 0.02 2 558 67 67 GLY C C 177.8 0.2 1 559 67 67 GLY CA C 47.0 0.2 1 560 67 67 GLY N N 105.9 0.2 1 561 68 68 GLN H H 7.65 0.02 1 562 68 68 GLN HA H 4.02 0.02 1 563 68 68 GLN HB2 H 2.12 0.02 2 564 68 68 GLN HB3 H 1.98 0.02 2 565 68 68 GLN HG2 H 2.15 0.02 2 566 68 68 GLN HG3 H 2.02 0.02 2 567 68 68 GLN HE21 H 6.80 0.02 2 568 68 68 GLN HE22 H 6.77 0.02 2 569 68 68 GLN C C 176.8 0.2 1 570 68 68 GLN CA C 58.4 0.2 1 571 68 68 GLN CB C 28.5 0.2 1 572 68 68 GLN CG C 34.1 0.2 1 573 68 68 GLN N N 121.8 0.2 1 574 68 68 GLN NE2 N 112.3 0.2 1 575 69 69 ASN H H 7.50 0.02 1 576 69 69 ASN HA H 4.89 0.02 1 577 69 69 ASN HB2 H 2.99 0.02 2 578 69 69 ASN HB3 H 2.58 0.02 2 579 69 69 ASN HD21 H 7.46 0.02 2 580 69 69 ASN HD22 H 6.91 0.02 2 581 69 69 ASN C C 173.6 0.2 1 582 69 69 ASN CA C 52.5 0.2 1 583 69 69 ASN CB C 39.7 0.2 1 584 69 69 ASN N N 116.2 0.2 1 585 69 69 ASN ND2 N 113.1 0.2 1 586 70 70 LYS H H 7.88 0.02 1 587 70 70 LYS HA H 3.93 0.02 1 588 70 70 LYS HB2 H 1.97 0.02 2 589 70 70 LYS HB3 H 1.97 0.02 2 590 70 70 LYS HG2 H 1.69 0.02 2 591 70 70 LYS HG3 H 1.69 0.02 2 592 70 70 LYS HD2 H 1.38 0.02 2 593 70 70 LYS HD3 H 1.35 0.02 2 594 70 70 LYS HE2 H 3.00 0.02 2 595 70 70 LYS HE3 H 3.00 0.02 2 596 70 70 LYS C C 175.1 0.2 1 597 70 70 LYS CA C 57.4 0.2 1 598 70 70 LYS CB C 28.9 0.2 1 599 70 70 LYS CD C 25.2 0.2 1 600 70 70 LYS CE C 42.3 0.2 1 601 70 70 LYS N N 114.8 0.2 1 602 71 71 GLN H H 8.13 0.02 1 603 71 71 GLN HA H 4.64 0.02 1 604 71 71 GLN HB2 H 1.98 0.02 2 605 71 71 GLN HB3 H 1.87 0.02 2 606 71 71 GLN HG2 H 2.29 0.02 2 607 71 71 GLN HG3 H 2.24 0.02 2 608 71 71 GLN HE21 H 7.49 0.02 2 609 71 71 GLN HE22 H 6.54 0.02 2 610 71 71 GLN C C 175.2 0.2 1 611 71 71 GLN CA C 54.2 0.2 1 612 71 71 GLN CB C 31.7 0.2 1 613 71 71 GLN CG C 33.8 0.2 1 614 71 71 GLN N N 118.0 0.2 1 615 71 71 GLN NE2 N 110.3 0.2 1 616 72 72 THR H H 8.43 0.02 1 617 72 72 THR HA H 4.39 0.02 1 618 72 72 THR HB H 4.02 0.02 1 619 72 72 THR HG2 H 1.17 0.0 1 620 72 72 THR C C 174.0 0.2 1 621 72 72 THR CA C 60.8 0.2 1 622 72 72 THR CB C 70.7 0.2 1 623 72 72 THR CG2 C 21.7 0.2 1 624 72 72 THR N N 116.9 0.2 1 625 73 73 LEU H H 9.03 0.02 1 626 73 73 LEU HA H 4.55 0.02 1 627 73 73 LEU HB2 H 1.56 0.02 2 628 73 73 LEU HB3 H 1.56 0.02 2 629 73 73 LEU HG H 0.86 0.02 1 630 73 73 LEU HD1 H 0.77 0.02 2 631 73 73 LEU HD2 H 0.77 0.02 2 632 73 73 LEU CA C 52.5 0.2 1 633 73 73 LEU CB C 40.7 0.2 1 634 73 73 LEU CG C 26.6 0.2 1 635 73 73 LEU CD1 C 23.6 0.2 2 636 73 73 LEU CD2 C 23.6 0.2 2 637 73 73 LEU N N 125.1 0.2 1 638 74 74 PRO HB2 H 2.54 0.02 2 639 74 74 PRO HB3 H 1.94 0.02 2 640 74 74 PRO CB C 32.2 0.2 1 641 75 75 ALA HA H 4.17 0.02 1 642 75 75 ALA HB H 1.46 0.02 1 643 75 75 ALA C C 178.0 0.2 1 644 75 75 ALA CA C 54.8 0.2 1 645 75 75 ALA CB C 18.5 0.2 1 646 76 76 ASP H H 8.86 0.02 1 647 76 76 ASP HA H 4.64 0.02 1 648 76 76 ASP HB2 H 2.73 0.02 2 649 76 76 ASP HB3 H 2.73 0.02 2 650 76 76 ASP C C 174.8 0.2 1 651 76 76 ASP CA C 53.4 0.2 1 652 76 76 ASP CB C 38.4 0.2 1 653 76 76 ASP N N 114.0 0.2 1 654 77 77 THR H H 7.15 0.02 1 655 77 77 THR HA H 4.61 0.02 1 656 77 77 THR HB H 3.96 0.02 1 657 77 77 THR HG2 H 1.24 0.02 1 658 77 77 THR C C 175.2 0.2 1 659 77 77 THR CA C 65.2 0.2 1 660 77 77 THR CB C 70.0 0.2 1 661 77 77 THR CG2 C 21.7 0.2 1 662 77 77 THR N N 117.1 0.2 1 663 78 78 THR H H 8.63 0.02 1 664 78 78 THR HA H 5.17 0.02 1 665 78 78 THR HB H 4.06 0.02 1 666 78 78 THR HG2 H 1.15 0.02 1 667 78 78 THR C C 173.5 0.2 1 668 78 78 THR CA C 60.2 0.2 1 669 78 78 THR CB C 73.3 0.2 1 670 78 78 THR CG2 C 21.5 0.2 1 671 78 78 THR N N 116.8 0.2 1 672 79 79 VAL H H 7.82 0.02 1 673 79 79 VAL HA H 4.62 0.02 1 674 79 79 VAL HB H 2.11 0.02 1 675 79 79 VAL HG1 H 0.71 0.02 1 676 79 79 VAL HG2 H 1.12 0.02 1 677 79 79 VAL C C 174.1 0.2 1 678 79 79 VAL CA C 61.8 0.2 1 679 79 79 VAL CG1 C 22.4 0.2 1 680 79 79 VAL CG2 C 23.7 0.2 1 681 79 79 VAL N N 117.7 0.2 1 682 80 80 THR H H 9.23 0.02 1 683 80 80 THR HA H 5.42 0.02 1 684 80 80 THR HB H 3.94 0.02 1 685 80 80 THR HG2 H 1.06 0.2 1 686 80 80 THR C C 172.9 0.2 1 687 80 80 THR CA C 60.8 0.2 1 688 80 80 THR CB C 71.3 0.2 1 689 80 80 THR CG2 C 20.9 0.2 1 690 80 80 THR N N 126.5 0.2 1 691 81 81 ALA H H 8.98 0.02 1 692 81 81 ALA HA H 5.22 0.02 1 693 81 81 ALA HB H 1.03 0.02 1 694 81 81 ALA C C 174.5 0.2 1 695 81 81 ALA CA C 49.9 0.2 1 696 81 81 ALA CB C 21.3 0.2 1 697 81 81 ALA N N 128.3 0.2 1 698 82 82 GLU H H 9.45 0.02 1 699 82 82 GLU HA H 5.08 0.02 1 700 82 82 GLU HB2 H 1.96 0.02 2 701 82 82 GLU HB3 H 1.60 0.02 2 702 82 82 GLU HG2 H 1.99 0.02 2 703 82 82 GLU HG3 H 1.89 0.02 2 704 82 82 GLU C C 175.4 0.2 1 705 82 82 GLU CA C 54.7 0.2 1 706 82 82 GLU CB C 32.1 0.2 1 707 82 82 GLU CG C 36.8 0.2 1 708 82 82 GLU N N 125.1 0.2 1 709 83 83 VAL H H 8.87 0.02 1 710 83 83 VAL HA H 5.05 0.02 1 711 83 83 VAL HB H 1.87 0.02 1 712 83 83 VAL HG1 H 0.78 0.02 2 713 83 83 VAL HG2 H 0.78 0.02 2 714 83 83 VAL C C 173.8 0.2 1 715 83 83 VAL CA C 60.8 0.2 1 716 83 83 VAL CB C 35.5 0.2 1 717 83 83 VAL CG1 C 22.7 0.2 2 718 83 83 VAL CG2 C 22.7 0.2 2 719 83 83 VAL N N 128.2 0.2 1 720 84 84 GLY H H 9.69 0.02 1 721 84 84 GLY HA2 H 5.60 0.02 2 722 84 84 GLY HA3 H 3.50 0.02 2 723 84 84 GLY C C 171.4 0.2 1 724 84 84 GLY CA C 43.4 0.2 1 725 84 84 GLY N N 114.4 0.2 1 726 85 85 ILE H H 8.58 0.02 1 727 85 85 ILE HA H 5.58 0.02 1 728 85 85 ILE HB H 1.64 0.02 1 729 85 85 ILE HG12 H 1.58 0.02 2 730 85 85 ILE HG13 H 0.89 0.02 2 731 85 85 ILE HG2 H 1.09 0.02 1 732 85 85 ILE HD1 H 0.63 0.02 1 733 85 85 ILE C C 174.1 0.2 1 734 85 85 ILE CA C 57.9 0.2 1 735 85 85 ILE CB C 42.3 0.2 1 736 85 85 ILE CG1 C 28.6 0.2 1 737 85 85 ILE CG2 C 16.5 0.2 1 738 85 85 ILE CD1 C 14.2 0.2 1 739 85 85 ILE N N 115.5 0.2 1 740 86 86 GLY H H 8.58 0.02 1 741 86 86 GLY N N 113.0 0.2 1 742 87 87 PRO HA H 4.60 0.02 1 743 87 87 PRO HB2 H 2.07 0.02 2 744 87 87 PRO HB3 H 1.96 0.02 2 745 87 87 PRO C C 176.7 0.2 1 746 87 87 PRO CA C 62.3 0.2 1 747 87 87 PRO CB C 32.5 0.2 1 748 88 88 ASN H H 7.85 0.02 1 749 88 88 ASN HA H 4.92 0.02 1 750 88 88 ASN HB2 H 3.34 0.02 2 751 88 88 ASN HB3 H 2.40 0.02 2 752 88 88 ASN C C 176.3 0.2 1 753 88 88 ASN CA C 50.4 0.2 1 754 88 88 ASN CB C 39.4 0.2 1 755 88 88 ASN N N 119.3 0.2 1 756 89 89 GLU H H 8.56 0.02 1 757 89 89 GLU HA H 4.25 0.02 1 758 89 89 GLU HB2 H 2.22 0.02 2 759 89 89 GLU HB3 H 1.98 0.02 2 760 89 89 GLU HG2 H 2.12 0.02 2 761 89 89 GLU HG3 H 2.12 0.02 2 762 89 89 GLU C C 176.8 0.2 1 763 89 89 GLU CA C 57.9 0.2 1 764 89 89 GLU CB C 29.1 0.2 1 765 89 89 GLU CG C 36.3 0.2 1 766 89 89 GLU N N 117.3 0.2 1 767 90 90 GLU H H 7.92 0.02 1 768 90 90 GLU HA H 4.55 0.02 1 769 90 90 GLU HB2 H 2.22 0.02 2 770 90 90 GLU HB3 H 1.76 0.02 2 771 90 90 GLU HG2 H 2.12 0.02 2 772 90 90 GLU HG3 H 2.12 0.02 2 773 90 90 GLU C C 176.6 0.2 1 774 90 90 GLU CA C 55.5 0.2 1 775 90 90 GLU CB C 30.4 0.2 1 776 90 90 GLU CG C 36.1 0.2 1 777 90 90 GLU N N 117.8 0.2 1 778 91 91 GLY H H 8.05 0.02 1 779 91 91 GLY HA2 H 4.26 0.02 2 780 91 91 GLY HA3 H 3.65 0.02 2 781 91 91 GLY C C 174.1 0.2 1 782 91 91 GLY CA C 45.5 0.2 1 783 91 91 GLY N N 108.7 0.2 1 784 92 92 GLY H H 8.04 0.02 1 785 92 92 GLY HA2 H 4.33 0.02 2 786 92 92 GLY HA3 H 3.64 0.02 2 787 92 92 GLY C C 172.5 0.2 1 788 92 92 GLY CA C 44.4 0.2 1 789 92 92 GLY N N 108.3 0.2 1 790 93 93 PHE H H 7.84 0.02 1 791 93 93 PHE HA H 5.14 0.02 1 792 93 93 PHE HD1 H 6.78 0.02 3 793 93 93 PHE HD2 H 6.78 0.02 3 794 93 93 PHE C C 173.2 0.2 1 795 93 93 PHE CA C 56.5 0.2 1 796 93 93 PHE CD1 C 130.9 0.2 3 797 93 93 PHE CD2 C 130.9 0.2 3 798 93 93 PHE N N 118.6 0.2 1 799 94 94 ALA H H 9.32 0.02 1 800 94 94 ALA HA H 4.97 0.02 1 801 94 94 ALA HB H 1.39 0.02 1 802 94 94 ALA C C 175.4 0.2 1 803 94 94 ALA CA C 50.4 0.2 1 804 94 94 ALA CB C 23.8 0.2 1 805 94 94 ALA N N 122.5 0.2 1 806 95 95 LEU H H 8.39 0.02 1 807 95 95 LEU HA H 5.31 0.02 1 808 95 95 LEU HB2 H 1.49 0.02 2 809 95 95 LEU HB3 H 1.49 0.02 2 810 95 95 LEU HD1 H 0.05 0.02 1 811 95 95 LEU HD2 H 0.48 0.02 1 812 95 95 LEU C C 175.3 0.2 1 813 95 95 LEU CA C 53.0 0.2 1 814 95 95 LEU CB C 45.6 0.2 1 815 95 95 LEU CD1 C 25.2 0.2 1 816 95 95 LEU CD2 C 22.2 0.2 1 817 95 95 LEU N N 117.6 0.2 1 818 96 96 ASP H H 8.54 0.02 1 819 96 96 ASP HA H 4.87 0.02 1 820 96 96 ASP HB2 H 2.52 0.02 2 821 96 96 ASP HB3 H 2.24 0.02 2 822 96 96 ASP C C 174.8 0.2 1 823 96 96 ASP CA C 53.2 0.2 1 824 96 96 ASP CB C 47.1 0.2 1 825 96 96 ASP N N 121.7 0.2 1 826 97 97 VAL H H 9.00 0.02 1 827 97 97 VAL HA H 5.15 0.02 1 828 97 97 VAL HB H 1.91 0.02 1 829 97 97 VAL HG1 H 0.77 0.02 2 830 97 97 VAL HG2 H 0.77 0.02 2 831 97 97 VAL C C 172.5 0.2 1 832 97 97 VAL CA C 61.2 0.2 1 833 97 97 VAL CB C 35.2 0.2 1 834 97 97 VAL CG1 C 21.7 0.2 2 835 97 97 VAL CG2 C 21.7 0.2 2 836 97 97 VAL N N 124.5 0.2 1 837 98 98 GLU H H 8.62 0.02 1 838 98 98 GLU HA H 4.85 0.02 1 839 98 98 GLU C C 173.5 0.2 1 840 98 98 GLU CA C 54.2 0.2 1 841 98 98 GLU N N 127.4 0.2 1 842 99 99 LEU H H 8.99 0.02 1 843 99 99 LEU HA H 4.92 0.02 1 844 99 99 LEU HB2 H 1.23 0.02 2 845 99 99 LEU HB3 H 0.25 0.02 2 846 99 99 LEU HG H 0.64 0.02 1 847 99 99 LEU HD1 H -0.37 0.02 1 848 99 99 LEU HD2 H -0.56 0.02 1 849 99 99 LEU C C 174.5 0.02 1 850 99 99 LEU CA C 52.5 0.2 1 851 99 99 LEU CB C 43.1 0.2 1 852 99 99 LEU CG C 26.4 0.2 1 853 99 99 LEU CD1 C 22.7 0.2 1 854 99 99 LEU CD2 C 24.3 0.2 1 855 99 99 LEU N N 126.6 0.2 1 856 100 100 ARG H H 9.21 0.02 1 857 100 100 ARG HA H 5.19 0.02 1 858 100 100 ARG HB2 H 1.65 0.02 2 859 100 100 ARG HB3 H 1.57 0.02 2 860 100 100 ARG HG2 H 1.41 0.02 2 861 100 100 ARG HG3 H 1.24 0.02 2 862 100 100 ARG HD2 H 3.23 0.02 2 863 100 100 ARG HD3 H 3.02 0.02 2 864 100 100 ARG C C 176.0 0.2 1 865 100 100 ARG CA C 54.5 0.2 1 866 100 100 ARG CB C 32.2 0.2 1 867 100 100 ARG CG C 28.6 0.2 1 868 100 100 ARG CD C 43.5 0.2 1 869 100 100 ARG N N 121.4 0.2 1 870 101 101 VAL H H 9.33 0.02 1 871 101 101 VAL HA H 4.54 0.02 1 872 101 101 VAL HB H 2.03 0.02 1 873 101 101 VAL HG1 H 0.98 0.02 1 874 101 101 VAL HG2 H 0.76 0.02 1 875 101 101 VAL C C 173.2 0.2 1 876 101 101 VAL CA C 61.7 0.2 1 877 101 101 VAL CB C 34.4 0.2 1 878 101 101 VAL CG1 C 21.8 0.2 1 879 101 101 VAL CG2 C 24.3 0.2 1 880 101 101 VAL N N 128.8 0.2 1 881 102 102 ALA H H 8.80 0.02 1 882 102 102 ALA HA H 4.87 0.02 1 883 102 102 ALA HB H 1.37 0.02 1 884 102 102 ALA C C 175.1 0.2 1 885 102 102 ALA CA C 50.9 0.2 1 886 102 102 ALA CB C 20.4 0.2 1 887 102 102 ALA N N 131.3 0.2 1 888 103 103 LEU H H 8.70 0.02 1 889 103 103 LEU HB2 H 1.37 0.02 2 890 103 103 LEU HB3 H 1.37 0.02 2 891 103 103 LEU HG H 0.95 0.02 1 892 103 103 LEU HD1 H 1.00 0.02 2 893 103 103 LEU HD2 H 1.00 0.02 2 894 103 103 LEU CA C 51.1 0.2 1 895 103 103 LEU CB C 44.3 0.2 1 896 103 103 LEU CG C 27.9 0.2 1 897 103 103 LEU CD1 C 26.3 0.2 2 898 103 103 LEU CD2 C 26.3 0.2 2 899 103 103 LEU N N 125.8 0.2 1 900 104 104 PRO HA H 4.23 0.02 1 901 104 104 PRO HB2 H 2.19 0.02 2 902 104 104 PRO HB3 H 1.95 0.02 2 903 104 104 PRO HG2 H 1.94 0.02 2 904 104 104 PRO HG3 H 1.79 0.02 2 905 104 104 PRO HD2 H 3.53 0.02 2 906 104 104 PRO HD3 H 3.31 0.02 2 907 104 104 PRO C C 177.6 0.2 1 908 104 104 PRO CA C 64.2 0.2 1 909 104 104 PRO CB C 31.6 0.2 1 910 104 104 PRO CG C 27.9 0.2 1 911 104 104 PRO CD C 50.4 0.2 1 912 105 105 GLY H H 8.62 0.02 1 913 105 105 GLY HA2 H 4.18 0.02 2 914 105 105 GLY HA3 H 3.65 0.02 2 915 105 105 GLY C C 174.5 0.2 1 916 105 105 GLY CA C 45.4 0.2 1 917 105 105 GLY N N 110.4 0.2 1 918 106 106 LEU H H 7.56 0.02 1 919 106 106 LEU HA H 4.52 0.02 1 920 106 106 LEU HB2 H 1.71 0.02 2 921 106 106 LEU HB3 H 1.42 0.02 2 922 106 106 LEU HG H 1.74 0.02 1 923 106 106 LEU HD1 H 0.86 0.02 1 924 106 106 LEU HD2 H 0.81 0.02 1 925 106 106 LEU C C 174.5 0.2 1 926 106 106 LEU CA C 54.6 0.2 1 927 106 106 LEU CB C 43.2 0.2 1 928 106 106 LEU CG C 28.3 0.2 1 929 106 106 LEU CD1 C 24.5 0.2 1 930 106 106 LEU CD2 C 25.1 0.2 1 931 106 106 LEU N N 122.1 0.2 1 932 107 107 ASP H H 8.47 0.02 1 933 107 107 ASP HA H 4.48 0.02 1 934 107 107 ASP HB2 H 2.89 0.02 2 935 107 107 ASP HB3 H 2.66 0.02 2 936 107 107 ASP C C 175.7 0.2 1 937 107 107 ASP CA C 54.4 0.2 1 938 107 107 ASP CB C 42.5 0.2 1 939 107 107 ASP N N 123.6 0.2 1 940 108 108 ALA H H 8.60 0.02 1 941 108 108 ALA HA H 4.04 0.02 1 942 108 108 ALA HB H 1.48 0.02 1 943 108 108 ALA CA C 55.8 0.2 1 944 108 108 ALA CB C 18.6 0.2 1 945 108 108 ALA N N 124.8 0.2 1 946 109 109 ALA H H 8.32 0.02 1 947 109 109 ALA HA H 4.20 0.02 1 948 109 109 ALA HB H 1.48 0.02 1 949 109 109 ALA C C 180.2 0.2 1 950 109 109 ALA CA C 54.9 0.2 1 951 109 109 ALA CB C 18.0 0.2 1 952 109 109 ALA N N 120.6 0.2 1 953 110 110 ALA H H 7.89 0.02 1 954 110 110 ALA HA H 4.12 0.02 1 955 110 110 ALA HB H 1.53 0.02 1 956 110 110 ALA C C 180.9 0.2 1 957 110 110 ALA CA C 54.8 0.2 1 958 110 110 ALA CB C 18.5 0.2 1 959 110 110 ALA N N 122.9 0.2 1 960 111 111 ALA H H 8.72 0.02 1 961 111 111 ALA HA H 3.93 0.02 1 962 111 111 ALA HB H 1.48 0.02 1 963 111 111 ALA C C 178.1 0.2 1 964 111 111 ALA CA C 55.3 0.2 1 965 111 111 ALA CB C 19.5 0.2 1 966 111 111 ALA N N 121.4 0.2 1 967 112 112 LYS H H 8.05 0.02 1 968 112 112 LYS HA H 3.84 0.02 1 969 112 112 LYS HB2 H 2.00 0.02 2 970 112 112 LYS HB3 H 2.00 0.02 2 971 112 112 LYS HG2 H 1.54 0.02 2 972 112 112 LYS HG3 H 1.45 0.02 2 973 112 112 LYS HD2 H 1.76 0.02 2 974 112 112 LYS HD3 H 1.64 0.02 2 975 112 112 LYS HE2 H 3.04 0.02 2 976 112 112 LYS HE3 H 3.04 0.02 2 977 112 112 LYS C C 178.1 0.2 1 978 112 112 LYS CA C 59.7 0.2 1 979 112 112 LYS CB C 32.4 0.2 1 980 112 112 LYS CG C 25.2 0.2 1 981 112 112 LYS CD C 28.9 0.2 1 982 112 112 LYS N N 117.4 0.2 1 983 113 113 THR H H 7.83 0.02 1 984 113 113 THR HA H 4.03 0.02 1 985 113 113 THR HB H 4.19 0.02 1 986 113 113 THR HG2 H 1.25 0.02 1 987 113 113 THR C C 175.9 0.2 1 988 113 113 THR CA C 66.6 0.2 1 989 113 113 THR CB C 69.0 0.2 1 990 113 113 THR CG2 C 21.7 0.2 1 991 113 113 THR N N 114.8 0.2 1 992 114 114 LEU H H 7.68 0.02 1 993 114 114 LEU HA H 4.06 0.02 1 994 114 114 LEU HB2 H 1.77 0.02 2 995 114 114 LEU HB3 H 1.77 0.02 2 996 114 114 LEU HG H 0.88 0.02 1 997 114 114 LEU HD1 H 0.95 0.02 2 998 114 114 LEU HD2 H 0.95 0.02 2 999 114 114 LEU C C 178.2 0.2 1 1000 114 114 LEU CA C 58.8 0.2 1 1001 114 114 LEU CB C 42.5 0.2 1 1002 114 114 LEU CG C 26.3 0.2 1 1003 114 114 LEU CD1 C 24.2 0.2 2 1004 114 114 LEU CD2 C 24.2 0.2 2 1005 114 114 LEU N N 122.8 0.2 1 1006 115 115 VAL H H 8.25 0.02 1 1007 115 115 VAL HA H 3.71 0.02 1 1008 115 115 VAL HB H 2.27 0.02 1 1009 115 115 VAL HG1 H 1.08 0.02 1 1010 115 115 VAL HG2 H 1.21 0.02 1 1011 115 115 VAL CA C 67.2 0.2 1 1012 115 115 VAL CG1 C 22.7 0.2 1 1013 115 115 VAL CG2 C 24.1 0.2 1 1014 115 115 VAL N N 118.4 0.2 1 1015 116 116 ASP H H 8.46 0.02 1 1016 116 116 ASP HA H 4.49 0.02 1 1017 116 116 ASP HB2 H 2.89 0.02 2 1018 116 116 ASP HB3 H 2.70 0.02 2 1019 116 116 ASP C C 179.9 0.2 1 1020 116 116 ASP CA C 57.9 0.2 1 1021 116 116 ASP CB C 40.7 0.2 1 1022 116 116 ASP N N 120.3 0.2 1 1023 117 117 ARG H H 8.21 0.02 1 1024 117 117 ARG HA H 4.21 0.02 1 1025 117 117 ARG HB2 H 2.08 0.02 2 1026 117 117 ARG HB3 H 1.98 0.02 2 1027 117 117 ARG HG2 H 1.97 0.02 2 1028 117 117 ARG HG3 H 1.82 0.02 2 1029 117 117 ARG HD2 H 3.21 0.02 2 1030 117 117 ARG HD3 H 3.13 0.02 2 1031 117 117 ARG C C 180.1 0.2 1 1032 117 117 ARG CA C 59.0 0.2 1 1033 117 117 ARG CB C 30.4 0.2 1 1034 117 117 ARG CG C 27.7 0.2 1 1035 117 117 ARG CD C 43.2 0.2 1 1036 117 117 ARG N N 119.0 0.2 1 1037 118 118 ALA H H 8.80 0.02 1 1038 118 118 ALA HA H 3.79 0.02 1 1039 118 118 ALA HB H 0.95 0.02 1 1040 118 118 ALA C C 178.5 0.2 1 1041 118 118 ALA CA C 55.3 0.2 1 1042 118 118 ALA CB C 18.4 0.2 1 1043 118 118 ALA N N 124.0 0.2 1 1044 119 119 HIS H H 8.41 0.02 1 1045 119 119 HIS HA H 4.98 0.02 1 1046 119 119 HIS HB2 H 3.56 0.02 2 1047 119 119 HIS HB3 H 3.38 0.02 2 1048 119 119 HIS HD2 H 7.13 0.02 1 1049 119 119 HIS C C 175.9 0.2 1 1050 119 119 HIS CA C 56.7 0.2 1 1051 119 119 HIS CD2 C 118.5 0.2 1 1052 119 119 HIS N N 118.0 0.2 1 1053 120 120 HIS H H 7.64 0.02 1 1054 120 120 HIS HA H 4.43 0.02 1 1055 120 120 HIS HB2 H 3.46 0.02 2 1056 120 120 HIS HB3 H 3.14 0.02 2 1057 120 120 HIS HD2 H 7.18 0.02 1 1058 120 120 HIS C C 175.1 0.2 1 1059 120 120 HIS CA C 58.1 0.2 1 1060 120 120 HIS CB C 30.7 0.2 1 1061 120 120 HIS CD2 C 120.4 0.2 1 1062 120 120 HIS N N 115.1 0.2 1 1063 121 121 VAL H H 7.40 0.02 1 1064 121 121 VAL HA H 4.06 0.02 1 1065 121 121 VAL HB H 2.17 0.02 1 1066 121 121 VAL HG1 H 1.07 0.02 1 1067 121 121 VAL HG2 H 1.18 0.02 1 1068 121 121 VAL CA C 63.7 0.2 1 1069 121 121 VAL CB C 34.5 0.2 1 1070 121 121 VAL CG1 C 21.8 0.2 1 1071 121 121 VAL N N 117.0 0.2 1 1072 122 122 CYS H H 8.03 0.02 1 1073 122 122 CYS CA C 55.8 0.2 1 1074 122 122 CYS CB C 31.0 0.2 1 1075 122 122 CYS N N 120.2 0.2 1 1076 124 124 TYR HD1 H 6.73 0.02 3 1077 124 124 TYR HD2 H 6.73 0.02 3 1078 124 124 TYR HE1 H 6.13 0.02 3 1079 124 124 TYR HE2 H 6.13 0.02 3 1080 124 124 TYR CD1 C 132.2 0.2 3 1081 124 124 TYR CD2 C 132.2 0.2 3 1082 124 124 TYR CE1 C 118.5 0.2 3 1083 124 124 TYR CE2 C 118.5 0.2 3 1084 126 126 ASN H H 8.02 0.02 1 1085 126 126 ASN HA H 4.39 0.02 1 1086 126 126 ASN HB2 H 2.81 0.02 2 1087 126 126 ASN HB3 H 2.64 0.02 2 1088 126 126 ASN C C 177.0 0.2 1 1089 126 126 ASN CA C 56.5 0.2 1 1090 126 126 ASN CB C 37.7 0.2 1 1091 126 126 ASN N N 120.5 0.2 1 1092 127 127 ALA H H 8.08 0.02 1 1093 127 127 ALA HA H 4.01 0.02 1 1094 127 127 ALA HB H 1.32 0.02 1 1095 127 127 ALA C C 178.2 0.2 1 1096 127 127 ALA CA C 54.8 0.2 1 1097 127 127 ALA CB C 19.0 0.2 1 1098 127 127 ALA N N 118.9 0.2 1 1099 128 128 THR H H 6.91 0.02 1 1100 128 128 THR HA H 5.26 0.02 1 1101 128 128 THR HB H 4.57 0.02 1 1102 128 128 THR HG2 H 1.18 0.02 1 1103 128 128 THR C C 174.2 0.2 1 1104 128 128 THR CA C 60.5 0.2 1 1105 128 128 THR CB C 70.7 0.2 1 1106 128 128 THR CG2 C 20.7 0.2 1 1107 128 128 THR N N 102.1 0.2 1 1108 129 129 ARG H H 6.73 0.02 1 1109 129 129 ARG HA H 4.02 0.02 1 1110 129 129 ARG HB2 H 1.94 0.02 2 1111 129 129 ARG HB3 H 1.82 0.02 2 1112 129 129 ARG HG2 H 1.78 0.02 2 1113 129 129 ARG HG3 H 1.69 0.02 2 1114 129 129 ARG HD2 H 3.24 0.02 2 1115 129 129 ARG HD3 H 3.18 0.02 2 1116 129 129 ARG C C 177.8 0.2 1 1117 129 129 ARG CA C 57.5 0.2 1 1118 129 129 ARG CB C 29.6 0.2 1 1119 129 129 ARG CG C 25.8 0.2 1 1120 129 129 ARG CD C 42.6 0.2 1 1121 129 129 ARG N N 124.9 0.2 1 1122 130 130 ASN H H 9.11 0.02 1 1123 130 130 ASN HA H 4.21 0.02 1 1124 130 130 ASN HB2 H 3.60 0.02 2 1125 130 130 ASN HB3 H 2.79 0.02 2 1126 130 130 ASN HD21 H 8.18 0.02 2 1127 130 130 ASN HD22 H 7.10 0.02 2 1128 130 130 ASN C C 175.1 0.2 1 1129 130 130 ASN CA C 57.8 0.2 1 1130 130 130 ASN CB C 37.8 0.2 1 1131 130 130 ASN N N 118.6 0.2 1 1132 130 130 ASN ND2 N 116.9 0.2 1 1133 131 131 ASN H H 8.44 0.02 1 1134 131 131 ASN HA H 4.01 0.02 1 1135 131 131 ASN HB2 H 3.06 0.02 2 1136 131 131 ASN HB3 H 2.97 0.02 2 1137 131 131 ASN C C 175.3 0.2 1 1138 131 131 ASN CA C 54.5 0.2 1 1139 131 131 ASN CB C 40.2 0.2 1 1140 131 131 ASN N N 119.0 0.2 1 1141 132 132 VAL H H 8.03 0.02 1 1142 132 132 VAL HA H 4.32 0.02 1 1143 132 132 VAL HB H 2.15 0.02 1 1144 132 132 VAL HG1 H 1.04 0.02 2 1145 132 132 VAL HG2 H 1.04 0.02 2 1146 132 132 VAL C C 174.9 0.2 1 1147 132 132 VAL CA C 60.6 0.2 1 1148 132 132 VAL CG1 C 21.7 0.2 2 1149 132 132 VAL CG2 C 21.7 0.2 2 1150 132 132 VAL N N 119.0 0.2 1 1151 133 133 ALA H H 9.09 0.02 1 1152 133 133 ALA HA H 4.62 0.02 1 1153 133 133 ALA HB H 1.33 0.02 1 1154 133 133 ALA C C 176.6 0.2 1 1155 133 133 ALA CA C 50.5 0.2 1 1156 133 133 ALA CB C 16.3 0.2 1 1157 133 133 ALA N N 133.9 0.2 1 1158 134 134 VAL H H 7.78 0.02 1 1159 134 134 VAL HA H 3.99 0.02 1 1160 134 134 VAL HB H 1.98 0.02 1 1161 134 134 VAL HG1 H 0.63 0.02 1 1162 134 134 VAL HG2 H 1.16 0.2 1 1163 134 134 VAL C C 176.6 0.2 1 1164 134 134 VAL CA C 63.9 0.2 1 1165 134 134 VAL CB C 32.7 0.2 1 1166 134 134 VAL CG1 C 20.4 0.2 1 1167 134 134 VAL CG2 C 21.6 0.2 1 1168 134 134 VAL N N 125.4 0.2 1 1169 135 135 ARG H H 8.21 0.02 1 1170 135 135 ARG HA H 4.45 0.02 1 1171 135 135 ARG HB2 H 2.26 0.02 2 1172 135 135 ARG HB3 H 1.96 0.02 2 1173 135 135 ARG HD2 H 3.64 0.02 2 1174 135 135 ARG HD3 H 3.64 0.02 2 1175 135 135 ARG C C 174.0 0.2 1 1176 135 135 ARG CA C 55.6 0.2 1 1177 135 135 ARG CB C 32.1 0.2 1 1178 135 135 ARG N N 129.6 0.2 1 1179 136 136 LEU H H 8.31 0.02 1 1180 136 136 LEU HA H 4.71 0.02 1 1181 136 136 LEU HB2 H 1.56 0.02 2 1182 136 136 LEU HB3 H 0.95 0.02 2 1183 136 136 LEU HG H 1.13 0.02 1 1184 136 136 LEU HD1 H 0.46 0.02 2 1185 136 136 LEU HD2 H 0.15 0.02 2 1186 136 136 LEU C C 175.9 0.2 1 1187 136 136 LEU CA C 53.8 0.2 1 1188 136 136 LEU CB C 43.1 0.2 1 1189 136 136 LEU CG C 26.6 0.2 1 1190 136 136 LEU CD1 C 24.9 0.2 2 1191 136 136 LEU CD2 C 24.5 0.2 2 1192 136 136 LEU N N 123.3 0.2 1 1193 137 137 VAL H H 9.04 0.02 1 1194 137 137 VAL HA H 4.19 0.02 1 1195 137 137 VAL HB H 1.91 0.02 1 1196 137 137 VAL HG1 H 0.71 0.02 2 1197 137 137 VAL HG2 H 0.79 0.02 2 1198 137 137 VAL C C 174.2 0.2 1 1199 137 137 VAL CA C 61.5 0.2 1 1200 137 137 VAL CB C 35.2 0.2 1 1201 137 137 VAL CG1 C 20.2 0.2 . 1202 137 137 VAL CG2 C 20.6 0.2 . 1203 137 137 VAL N N 126.9 0.2 1 1204 138 138 VAL H H 8.52 0.02 1 1205 138 138 VAL HA H 4.55 0.02 1 1206 138 138 VAL HB H 2.00 0.02 1 1207 138 138 VAL HG1 H 0.97 0.02 2 1208 138 138 VAL HG2 H 0.84 0.02 2 1209 138 138 VAL C C 174.9 0.2 1 1210 138 138 VAL CA C 61.8 0.2 1 1211 138 138 VAL CB C 32.5 0.2 1 1212 138 138 VAL CG1 C 21.8 0.2 . 1213 138 138 VAL CG2 C 21.5 0.2 . 1214 138 138 VAL N N 128.9 0.2 1 1215 139 139 ALA H H 8.74 0.02 1 1216 139 139 ALA HA H 4.08 0.02 1 1217 139 139 ALA HB H 1.22 0.02 1 1218 139 139 ALA CA C 53.8 0.2 1 1219 139 139 ALA CB C 20.3 0.2 1 1220 139 139 ALA N N 137.9 0.2 1 stop_ save_