data_15007 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural Studies on Plasmodium vivax Merozoite Surface Protein-1 ; _BMRB_accession_number 15007 _BMRB_flat_file_name bmr15007.str _Entry_type original _Submission_date 2006-10-30 _Accession_date 2006-10-30 _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 Babon Jeffrey J. . 2 Morgan William D. . 3 Geoff Kelly . . 4 John Eccleston F. . 5 James Feeney . . 6 Anthony Holder A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 417 "13C chemical shifts" 301 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-02-04 original author . stop_ _Original_release_date 2008-02-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural studies on Plasmodium vivax merozoite surface protein-1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17343930 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Babon Jeffrey J. . 2 Morgan William D. . 3 Kelly Geoff . . 4 Eccleston John F. . 5 Feeney James . . 6 Holder Anthony A. . stop_ _Journal_abbreviation 'Mol. Biochem. Parasitol.' _Journal_volume 153 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 31 _Page_last 40 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'msp-1 c-terminal domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label msp-1 $msp-1 stop_ _System_molecular_weight 9813 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'malarial invasion' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_msp-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common msp-1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'malarial invasion' stop_ _Details 'residues 284-373 of EMBL AJ292356.1' ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; TMSSEHTCIDTNVPDNAACY RYLDGTEEWRCLLTFKEEGG KCVPASNVTCKDNNGGCAPE AECKMTDSNKIVCKCTKEGS EPLFEGVFCS ; loop_ _Residue_seq_code _Residue_label 1 THR 2 MET 3 SER 4 SER 5 GLU 6 HIS 7 THR 8 CYS 9 ILE 10 ASP 11 THR 12 ASN 13 VAL 14 PRO 15 ASP 16 ASN 17 ALA 18 ALA 19 CYS 20 TYR 21 ARG 22 TYR 23 LEU 24 ASP 25 GLY 26 THR 27 GLU 28 GLU 29 TRP 30 ARG 31 CYS 32 LEU 33 LEU 34 THR 35 PHE 36 LYS 37 GLU 38 GLU 39 GLY 40 GLY 41 LYS 42 CYS 43 VAL 44 PRO 45 ALA 46 SER 47 ASN 48 VAL 49 THR 50 CYS 51 LYS 52 ASP 53 ASN 54 ASN 55 GLY 56 GLY 57 CYS 58 ALA 59 PRO 60 GLU 61 ALA 62 GLU 63 CYS 64 LYS 65 MET 66 THR 67 ASP 68 SER 69 ASN 70 LYS 71 ILE 72 VAL 73 CYS 74 LYS 75 CYS 76 THR 77 LYS 78 GLU 79 GLY 80 SER 81 GLU 82 PRO 83 LEU 84 PHE 85 GLU 86 GLY 87 VAL 88 PHE 89 CYS 90 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 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 2NPR "Structural Studies On Plasmodium Vivax Merozoite Surface Protein-1" 100.00 90 100.00 100.00 3.65e-58 DBJ BAJ41307 "merozoite surface protein-1 [Plasmodium vivax]" 100.00 1731 100.00 100.00 1.08e-57 DBJ BAJ41308 "merozoite surface protein-1 [Plasmodium vivax]" 100.00 1731 100.00 100.00 1.08e-57 DBJ BAJ41309 "merozoite surface protein-1 [Plasmodium vivax]" 100.00 1731 100.00 100.00 1.08e-57 DBJ BAJ41310 "merozoite surface protein-1 [Plasmodium vivax]" 100.00 1719 100.00 100.00 7.35e-58 DBJ BAJ41311 "merozoite surface protein-1 [Plasmodium vivax]" 100.00 1731 100.00 100.00 1.08e-57 EMBL CAC82066 "merozoite surface protein 1, partial [Plasmodium vivax]" 100.00 381 100.00 100.00 3.30e-59 EMBL CAC82067 "merozoite surface protein 1, partial [Plasmodium vivax]" 100.00 381 100.00 100.00 3.30e-59 EMBL CAC82068 "merozoite surface protein 1, partial [Plasmodium vivax]" 100.00 381 100.00 100.00 3.30e-59 EMBL CAC82069 "merozoite surface protein 1, partial [Plasmodium vivax]" 100.00 381 100.00 100.00 3.49e-59 EMBL CAC82070 "merozoite surface protein 1, partial [Plasmodium vivax]" 100.00 381 100.00 100.00 3.64e-59 GB AAA29735 "Pv200 [Plasmodium vivax]" 100.00 1751 100.00 100.00 1.56e-57 GB AAA63427 "merozoite surface antigen 1 [Plasmodium vivax]" 100.00 1726 97.78 97.78 6.87e-56 GB AAC37236 "merozoite surface protein-1, partial [Plasmodium vivax]" 100.00 101 100.00 100.00 7.95e-59 GB AAC37237 "merozoite surface protein-1, partial [Plasmodium vivax]" 100.00 101 98.89 100.00 3.54e-58 GB AAF91156 "merozoite surface protein 1, partial [Plasmodium vivax]" 100.00 597 100.00 100.00 1.84e-57 REF XP_001614842 "major blood-stage surface antigen Pv200 [Plasmodium vivax Sal-1]" 100.00 1751 100.00 100.00 1.56e-57 stop_ 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 $msp-1 'PLASMODIUM VIVAX' 5855 Eukaryota . Plasmodium vivax BELEM MSP1 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 $msp-1 'recombinant technology' . Escherichia coli BL21 DE3 pET-30Xa/LIC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20mM k-phosphate, pH 6.5, 303K' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $msp-1 . mM 0.5 1.0 '[U-100% 13C; U-100% 15N]' k-phosphate 20 mM . . . H2O 90 % . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'CD Schwieters, JJ Kuszewski, N Tjandra and GM Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)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_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _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' 0.02 0.01 M pH 6.5 0.1 pH pressure 1 0.1 atm temperature 303 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name msp-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 2 2 MET C C 175.821 0.2 1 2 3 3 SER H H 8.6 0.05 1 3 3 3 SER HA H 4.51 0.05 1 4 3 3 SER HB2 H 2.57 0.05 1 5 3 3 SER HB3 H 2.57 0.05 1 6 3 3 SER C C 175.651 0.2 1 7 3 3 SER CA C 58.3 0.2 1 8 3 3 SER CB C 63.7 0.2 1 9 3 3 SER N N 118.4 0.2 1 10 4 4 SER H H 8.68 0.05 1 11 4 4 SER HA H 4.34 0.05 1 12 4 4 SER HB2 H 3.82 0.05 2 13 4 4 SER HB3 H 3.92 0.05 2 14 4 4 SER C C 176.128 0.2 1 15 4 4 SER CA C 59.7 0.2 1 16 4 4 SER CB C 63.3 0.2 1 17 4 4 SER N N 119 0.2 1 18 5 5 GLU H H 8.86 0.05 1 19 5 5 GLU HA H 4 0.05 1 20 5 5 GLU HB2 H 1.81 0.05 2 21 5 5 GLU HB3 H 1.94 0.05 2 22 5 5 GLU HG2 H 1.21 0.05 1 23 5 5 GLU HG3 H 1.21 0.05 1 24 5 5 GLU C C 176.196 0.2 1 25 5 5 GLU CA C 58.3 0.2 1 26 5 5 GLU CB C 28.9 0.2 1 27 5 5 GLU CG C 36.6 0.2 1 28 5 5 GLU N N 122.3 0.2 1 29 6 6 HIS H H 7.84 0.05 1 30 6 6 HIS HA H 4.96 0.05 1 31 6 6 HIS HB2 H 2.76 0.05 2 32 6 6 HIS HB3 H 2.63 0.05 2 33 6 6 HIS C C 174.903 0.2 1 34 6 6 HIS CA C 54.6 0.2 1 35 6 6 HIS CB C 26.7 0.2 1 36 6 6 HIS N N 113.1 0.2 1 37 7 7 THR H H 7.5 0.05 1 38 7 7 THR HA H 4.21 0.05 1 39 7 7 THR HB H 3.97 0.05 1 40 7 7 THR HG2 H 1.21 0.05 1 41 7 7 THR C C 173.525 0.2 1 42 7 7 THR CA C 62.8 0.2 1 43 7 7 THR CB C 69.5 0.2 1 44 7 7 THR CG2 C 21.2 0.2 1 45 7 7 THR N N 120.6 0.2 1 46 8 8 CYS H H 9.22 0.05 1 47 8 8 CYS HA H 4.04 0.05 1 48 8 8 CYS HB2 H 3.03 0.05 2 49 8 8 CYS HB3 H 3.17 0.05 2 50 8 8 CYS C C 173.814 0.2 1 51 8 8 CYS CA C 56.6 0.2 1 52 8 8 CYS CB C 41.5 0.2 1 53 8 8 CYS N N 125.3 0.2 1 54 9 9 ILE H H 10.32 0.05 1 55 9 9 ILE HA H 4.32 0.05 1 56 9 9 ILE HB H 1.79 0.05 1 57 9 9 ILE HG12 H 1.29 0.05 2 58 9 9 ILE HG13 H 0.85 0.05 2 59 9 9 ILE HG2 H 0.71 0.05 1 60 9 9 ILE HD1 H 0.67 0.05 1 61 9 9 ILE C C 176.4 0.2 1 62 9 9 ILE CA C 62 0.2 1 63 9 9 ILE CB C 41.5 0.2 1 64 9 9 ILE CG1 C 26.7 0.2 1 65 9 9 ILE CG2 C 17.4 0.2 1 66 9 9 ILE CD1 C 13 0.2 1 67 9 9 ILE N N 119.6 0.2 1 68 10 10 ASP H H 9.26 0.05 1 69 10 10 ASP HA H 4.83 0.05 1 70 10 10 ASP HB2 H 2.34 0.05 2 71 10 10 ASP HB3 H 2.7 0.05 2 72 10 10 ASP C C 176.502 0.2 1 73 10 10 ASP CA C 55.4 0.2 1 74 10 10 ASP CB C 43 0.2 1 75 10 10 ASP N N 124.1 0.2 1 76 11 11 THR H H 8.02 0.05 1 77 11 11 THR HA H 4.08 0.05 1 78 11 11 THR HB H 3.82 0.05 1 79 11 11 THR HG2 H 1.08 0.05 1 80 11 11 THR C C 173.304 0.2 1 81 11 11 THR CA C 63.6 0.2 1 82 11 11 THR CB C 70.6 0.2 1 83 11 11 THR CG2 C 22.3 0.2 1 84 11 11 THR N N 117.8 0.2 1 85 12 12 ASN H H 8.81 0.05 1 86 12 12 ASN HA H 4.62 0.05 1 87 12 12 ASN HB2 H 2.6 0.05 2 88 12 12 ASN HB3 H 2.69 0.05 2 89 12 12 ASN HD21 H 7.47 0.05 1 90 12 12 ASN HD22 H 6.83 0.05 1 91 12 12 ASN C C 173.338 0.2 1 92 12 12 ASN CA C 52.1 0.2 1 93 12 12 ASN CB C 37.1 0.2 1 94 12 12 ASN N N 125.8 0.2 1 95 12 12 ASN ND2 N 112.3 0.2 1 96 13 13 VAL H H 8.22 0.05 1 97 13 13 VAL HA H 3.25 0.05 1 98 13 13 VAL HB H 1.76 0.05 1 99 13 13 VAL HG1 H 0.76 0.05 2 100 13 13 VAL HG2 H 0.66 0.05 2 101 13 13 VAL CA C 61.1 0.2 1 102 13 13 VAL CB C 32.7 0.2 1 103 13 13 VAL CG1 C 23.4 0.2 2 104 13 13 VAL CG2 C 21.2 0.2 2 105 13 13 VAL N N 129.1 0.2 1 106 14 14 PRO HA H 3.98 0.05 1 107 14 14 PRO HB2 H 1.03 0.05 2 108 14 14 PRO HB3 H 1.83 0.05 2 109 14 14 PRO HG2 H 0.61 0.05 2 110 14 14 PRO HG3 H -0.37 0.05 2 111 14 14 PRO HD2 H 2.57 0.05 2 112 14 14 PRO HD3 H 1.74 0.05 2 113 14 14 PRO C C 175.056 0.2 1 114 14 14 PRO CA C 62.5 0.2 1 115 14 14 PRO CB C 32.2 0.2 1 116 14 14 PRO CG C 26.2 0.2 1 117 14 14 PRO CD C 50.2 0.2 1 118 15 15 ASP H H 7.88 0.05 1 119 15 15 ASP HA H 4.22 0.05 1 120 15 15 ASP HB2 H 2.27 0.05 2 121 15 15 ASP HB3 H 2.42 0.05 2 122 15 15 ASP C C 177.233 0.2 1 123 15 15 ASP CA C 55 0.2 1 124 15 15 ASP CB C 40.4 0.2 1 125 15 15 ASP N N 119.1 0.2 1 126 16 16 ASN H H 8.76 0.05 1 127 16 16 ASN HA H 3.61 0.05 1 128 16 16 ASN HB2 H 2.18 0.05 2 129 16 16 ASN HB3 H 0.62 0.05 2 130 16 16 ASN HD21 H 6.94 0.05 1 131 16 16 ASN HD22 H 6.83 0.05 1 132 16 16 ASN C C 170.905 0.2 1 133 16 16 ASN CA C 54.2 0.2 1 134 16 16 ASN CB C 36.1 0.2 1 135 16 16 ASN N N 113.9 0.2 1 136 16 16 ASN ND2 N 116.5 0.2 1 137 17 17 ALA H H 7.08 0.05 1 138 17 17 ALA HA H 4.96 0.05 1 139 17 17 ALA HB H 1.21 0.05 1 140 17 17 ALA C C 175.45 0.2 1 141 17 17 ALA CA C 50.5 0.2 1 142 17 17 ALA CB C 24.2 0.2 1 143 17 17 ALA N N 115.2 0.2 1 144 18 18 ALA H H 8.98 0.05 1 145 18 18 ALA HA H 4.18 0.05 1 146 18 18 ALA HB H 0.41 0.05 1 147 18 18 ALA C C 175.294 0.2 1 148 18 18 ALA CA C 50 0.2 1 149 18 18 ALA CB C 21.9 0.2 1 150 18 18 ALA N N 121 0.2 1 151 19 19 CYS H H 8.18 0.05 1 152 19 19 CYS HA H 5.5 0.05 1 153 19 19 CYS HB2 H 2.52 0.05 2 154 19 19 CYS HB3 H 2.95 0.05 2 155 19 19 CYS C C 170.922 0.2 1 156 19 19 CYS CA C 54.5 0.2 1 157 19 19 CYS CB C 42.2 0.2 1 158 19 19 CYS N N 119.6 0.2 1 159 20 20 TYR H H 8.98 0.05 1 160 20 20 TYR HA H 4.27 0.05 1 161 20 20 TYR HB2 H 0.81 0.05 2 162 20 20 TYR HB3 H 1.77 0.05 2 163 20 20 TYR C C 171.433 0.2 1 164 20 20 TYR CA C 57.8 0.2 1 165 20 20 TYR CB C 42.6 0.2 1 166 20 20 TYR N N 132.4 0.2 1 167 21 21 ARG H H 7.22 0.05 1 168 21 21 ARG HA H 4.94 0.05 1 169 21 21 ARG HB2 H 0.89 0.05 2 170 21 21 ARG HB3 H 0.97 0.05 2 171 21 21 ARG HG2 H 1.45 0.05 2 172 21 21 ARG HG3 H 1.51 0.05 2 173 21 21 ARG HD2 H 2.86 0.05 2 174 21 21 ARG HD3 H 3.27 0.05 2 175 21 21 ARG HE H 7.12 0.05 1 176 21 21 ARG C C 174.784 0.2 1 177 21 21 ARG CA C 53.6 0.2 1 178 21 21 ARG CB C 32.5 0.2 1 179 21 21 ARG CG C 27.8 0.2 1 180 21 21 ARG CD C 43.7 0.2 1 181 21 21 ARG N N 127.6 0.2 1 182 22 22 TYR H H 9.32 0.05 1 183 22 22 TYR HA H 4.4 0.05 1 184 22 22 TYR HB2 H 3.33 0.05 2 185 22 22 TYR HB3 H 3.12 0.05 2 186 22 22 TYR C C 177.873 0.2 1 187 22 22 TYR CA C 58.6 0.2 1 188 22 22 TYR CB C 39.3 0.2 1 189 22 22 TYR N N 127.3 0.2 1 190 23 23 LEU H H 9.13 0.05 1 191 23 23 LEU HA H 4.05 0.05 1 192 23 23 LEU HB2 H 1.6 0.05 2 193 23 23 LEU HB3 H 1.82 0.05 2 194 23 23 LEU HD1 H 0.96 0.05 2 195 23 23 LEU HD2 H 0.75 0.05 2 196 23 23 LEU C C 177.659 0.2 1 197 23 23 LEU CA C 57.7 0.2 1 198 23 23 LEU CB C 41.2 0.2 1 199 23 23 LEU CD1 C 5.1 0.2 2 200 23 23 LEU CD2 C 22.9 0.2 2 201 23 23 LEU N N 121 0.2 1 202 24 24 ASP H H 7.83 0.05 1 203 24 24 ASP HA H 4.44 0.05 1 204 24 24 ASP HB2 H 2.58 0.05 2 205 24 24 ASP HB3 H 3.05 0.05 2 206 24 24 ASP C C 177.029 0.2 1 207 24 24 ASP CA C 53.6 0.2 1 208 24 24 ASP CB C 9.7 0.2 1 209 24 24 ASP N N 115.3 0.2 1 210 25 25 GLY H H 8.25 0.05 1 211 25 25 GLY HA2 H 3.43 0.05 2 212 25 25 GLY HA3 H 4.3 0.05 2 213 25 25 GLY C C 173.916 0.2 1 214 25 25 GLY CA C 45 0.2 1 215 25 25 GLY N N 109.1 0.2 1 216 26 26 THR H H 8.11 0.05 1 217 26 26 THR HA H 4.23 0.05 1 218 26 26 THR HB H 4.07 0.05 1 219 26 26 THR HG2 H 1.15 0.05 1 220 26 26 THR C C 173.253 0.2 1 221 26 26 THR CA C 63.2 0.2 1 222 26 26 THR CB C 70 0.2 1 223 26 26 THR CG2 C 22.3 0.2 1 224 26 26 THR N N 115.3 0.2 1 225 27 27 GLU H H 8.56 0.05 1 226 27 27 GLU HA H 5.41 0.05 1 227 27 27 GLU HB2 H 1.75 0.05 2 228 27 27 GLU HB3 H 1.85 0.05 2 229 27 27 GLU HG2 H 2.1 0.05 2 230 27 27 GLU HG3 H 2.61 0.05 2 231 27 27 GLU C C 175.975 0.2 1 232 27 27 GLU CA C 55.1 0.2 1 233 27 27 GLU CB C 33.2 0.2 1 234 27 27 GLU CG C 37.1 0.2 1 235 27 27 GLU N N 121 0.2 1 236 28 28 GLU H H 8.84 0.05 1 237 28 28 GLU HA H 4.85 0.05 1 238 28 28 GLU HB2 H 2.1 0.05 2 239 28 28 GLU HB3 H 2.45 0.05 2 240 28 28 GLU HG2 H 2.24 0.05 1 241 28 28 GLU HG3 H 2.24 0.05 1 242 28 28 GLU C C 173.3 0.2 1 243 28 28 GLU CA C 54.6 0.2 1 244 28 28 GLU CB C 35.7 0.2 1 245 28 28 GLU CG C 35.4 0.2 1 246 28 28 GLU N N 124.1 0.2 1 247 29 29 TRP C C 174.7 0.2 1 248 30 30 ARG C C 175.226 0.2 1 249 31 31 CYS H H 9.31 0.05 1 250 31 31 CYS HA H 4.93 0.05 1 251 31 31 CYS HB2 H 2.67 0.05 2 252 31 31 CYS HB3 H 3.04 0.05 2 253 31 31 CYS C C 174.086 0.2 1 254 31 31 CYS CA C 54.3 0.2 1 255 31 31 CYS CB C 36.5 0.2 1 256 31 31 CYS N N 119.4 0.2 1 257 32 32 LEU H H 8.19 0.05 1 258 32 32 LEU HA H 4.3 0.05 1 259 32 32 LEU HB2 H 1.53 0.05 2 260 32 32 LEU HB3 H 1.72 0.05 2 261 32 32 LEU HG H 1.1 0.05 1 262 32 32 LEU HD1 H 0.67 0.05 2 263 32 32 LEU HD2 H 0.89 0.05 2 264 32 32 LEU C C 176.298 0.2 1 265 32 32 LEU CA C 54.9 0.2 1 266 32 32 LEU CB C 42.3 0.2 1 267 32 32 LEU CG C 27.3 0.2 1 268 32 32 LEU CD1 C 26.2 0.2 2 269 32 32 LEU CD2 C 22.9 0.2 2 270 32 32 LEU N N 119.2 0.2 1 271 33 33 LEU H H 8.61 0.05 1 272 33 33 LEU HA H 4.3 0.05 1 273 33 33 LEU HB2 H 1.79 0.05 2 274 33 33 LEU HB3 H 1.33 0.05 2 275 33 33 LEU HG H 1.08 0.05 1 276 33 33 LEU HD1 H 0.89 0.05 2 277 33 33 LEU HD2 H 0.7 0.05 2 278 33 33 LEU C C 180.683 0.2 1 279 33 33 LEU CA C 56.1 0.2 1 280 33 33 LEU CB C 42 0.2 1 281 33 33 LEU CD1 C 25.6 0.2 1 282 33 33 LEU CD2 C 25.6 0.2 1 283 33 33 LEU N N 116.5 0.2 1 284 34 34 THR H H 9.26 0.05 1 285 34 34 THR HA H 3.76 0.05 1 286 34 34 THR HB H 4.23 0.05 1 287 34 34 THR HG2 H 1.05 0.05 1 288 34 34 THR C C 171.552 0.2 1 289 34 34 THR CA C 65.7 0.2 1 290 34 34 THR CB C 68.3 0.2 1 291 34 34 THR CG2 C 21.2 0.2 1 292 34 34 THR N N 113.3 0.2 1 293 35 35 PHE H H 8.41 0.05 1 294 35 35 PHE HA H 5.15 0.05 1 295 35 35 PHE HB2 H 3.29 0.05 2 296 35 35 PHE HB3 H 2.63 0.05 2 297 35 35 PHE C C 174.478 0.2 1 298 35 35 PHE CA C 56.6 0.2 1 299 35 35 PHE CB C 41.8 0.2 1 300 35 35 PHE N N 119.6 0.2 1 301 36 36 LYS H H 9.83 0.05 1 302 36 36 LYS HA H 4.78 0.05 1 303 36 36 LYS HB2 H 1.81 0.05 2 304 36 36 LYS HB3 H 1.59 0.05 2 305 36 36 LYS HG2 H 1.16 0.05 2 306 36 36 LYS HG3 H 1.29 0.05 2 307 36 36 LYS HE2 H 2.89 0.05 1 308 36 36 LYS HE3 H 2.89 0.05 1 309 36 36 LYS C C 174.12 0.2 1 310 36 36 LYS CA C 54.1 0.2 1 311 36 36 LYS CB C 35.7 0.2 1 312 36 36 LYS CG C 23.4 0.2 1 313 36 36 LYS N N 118.4 0.2 1 314 37 37 GLU H H 8.77 0.05 1 315 37 37 GLU HA H 5.03 0.05 1 316 37 37 GLU HB2 H 2.01 0.05 2 317 37 37 GLU HB3 H 2.09 0.05 2 318 37 37 GLU HG2 H 2.25 0.05 2 319 37 37 GLU HG3 H 2.49 0.05 2 320 37 37 GLU C C 174.784 0.2 1 321 37 37 GLU CA C 57.2 0.2 1 322 37 37 GLU CB C 29.7 0.2 1 323 37 37 GLU CG C 37.7 0.2 1 324 37 37 GLU N N 125.1 0.2 1 325 38 38 GLU H H 9.31 0.05 1 326 38 38 GLU HA H 4.42 0.05 1 327 38 38 GLU HB2 H 1.83 0.05 2 328 38 38 GLU HB3 H 1.92 0.05 2 329 38 38 GLU HG2 H 2 0.05 2 330 38 38 GLU HG3 H 2.1 0.05 2 331 38 38 GLU C C 177.08 0.2 1 332 38 38 GLU CA C 56.7 0.2 1 333 38 38 GLU CB C 33.4 0.2 1 334 38 38 GLU CG C 36.6 0.2 1 335 38 38 GLU N N 127.6 0.2 1 336 39 39 GLY H H 9.36 0.05 1 337 39 39 GLY HA2 H 3.99 0.05 2 338 39 39 GLY HA3 H 3.85 0.05 2 339 39 39 GLY C C 175.736 0.2 1 340 39 39 GLY CA C 47.6 0.2 1 341 39 39 GLY N N 118.4 0.2 1 342 40 40 GLY H H 9.42 0.05 1 343 40 40 GLY HA2 H 4.22 0.05 2 344 40 40 GLY HA3 H 3.85 0.05 2 345 40 40 GLY C C 172.402 0.2 1 346 40 40 GLY CA C 45.5 0.2 1 347 40 40 GLY N N 107.4 0.2 1 348 41 41 LYS H H 7.67 0.05 1 349 41 41 LYS HA H 4.46 0.05 1 350 41 41 LYS HB2 H 1.63 0.05 2 351 41 41 LYS HB3 H 1.79 0.05 2 352 41 41 LYS HG2 H 1.35 0.05 1 353 41 41 LYS HG3 H 1.35 0.05 1 354 41 41 LYS HE2 H 2.94 0.05 1 355 41 41 LYS HE3 H 2.94 0.05 1 356 41 41 LYS C C 174.273 0.2 1 357 41 41 LYS CA C 53.8 0.2 1 358 41 41 LYS CB C 35.5 0.2 1 359 41 41 LYS N N 118 0.2 1 360 42 42 CYS H H 8.96 0.05 1 361 42 42 CYS HA H 5.38 0.05 1 362 42 42 CYS HB2 H 2.52 0.05 2 363 42 42 CYS HB3 H 2.94 0.05 2 364 42 42 CYS C C 174.359 0.2 1 365 42 42 CYS CA C 54.6 0.2 1 366 42 42 CYS CB C 40.8 0.2 1 367 42 42 CYS N N 118.6 0.2 1 368 43 43 VAL H H 9.5 0.05 1 369 43 43 VAL HA H 5.12 0.05 1 370 43 43 VAL HB H 2.35 0.05 1 371 43 43 VAL HG1 H 0.95 0.05 2 372 43 43 VAL HG2 H 0.83 0.05 2 373 43 43 VAL CA C 58 0.2 1 374 43 43 VAL CB C 32.5 0.2 1 375 43 43 VAL CG1 C 21.2 0.2 2 376 43 43 VAL CG2 C 19.1 0.2 2 377 43 43 VAL N N 119.6 0.2 1 378 44 44 PRO HA H 3.91 0.05 1 379 44 44 PRO HB2 H 2.11 0.05 2 380 44 44 PRO HB3 H 1.69 0.05 2 381 44 44 PRO HG2 H 1.9 0.05 1 382 44 44 PRO HG3 H 1.9 0.05 1 383 44 44 PRO HD2 H 4 0.05 2 384 44 44 PRO HD3 H 3.7 0.05 2 385 44 44 PRO C C 175.907 0.2 1 386 44 44 PRO CA C 64.4 0.2 1 387 44 44 PRO CB C 32 0.2 1 388 44 44 PRO CD C 50.6 0.2 1 389 45 45 ALA H H 8.53 0.05 1 390 45 45 ALA HA H 4.46 0.05 1 391 45 45 ALA HB H 0.96 0.05 1 392 45 45 ALA C C 176.417 0.2 1 393 45 45 ALA CA C 50.6 0.2 1 394 45 45 ALA CB C 21.2 0.2 1 395 45 45 ALA N N 127.3 0.2 1 396 46 46 SER H H 8.49 0.05 1 397 46 46 SER HA H 4.49 0.05 1 398 46 46 SER HB2 H 3.7 0.05 1 399 46 46 SER HB3 H 3.7 0.05 1 400 46 46 SER C C 173.525 0.2 1 401 46 46 SER CA C 57.6 0.2 1 402 46 46 SER CB C 64.4 0.2 1 403 46 46 SER N N 116.5 0.2 1 404 47 47 ASN H H 8.76 0.05 1 405 47 47 ASN HA H 4.39 0.05 1 406 47 47 ASN HB2 H 2.67 0.05 2 407 47 47 ASN HB3 H 2.81 0.05 2 408 47 47 ASN HD21 H 7.56 0.05 1 409 47 47 ASN HD22 H 6.83 0.05 1 410 47 47 ASN C C 173.984 0.2 1 411 47 47 ASN CA C 53.9 0.2 1 412 47 47 ASN CB C 37.7 0.2 1 413 47 47 ASN N N 119.6 0.2 1 414 47 47 ASN ND2 N 113.6 0.2 1 415 48 48 VAL H H 7.93 0.05 1 416 48 48 VAL HA H 3.91 0.05 1 417 48 48 VAL HB H 1.82 0.05 1 418 48 48 VAL HG1 H 0.71 0.05 2 419 48 48 VAL HG2 H 0.86 0.05 2 420 48 48 VAL C C 176.298 0.2 1 421 48 48 VAL CA C 63.3 0.2 1 422 48 48 VAL CB C 32.7 0.2 1 423 48 48 VAL CG1 C 22.3 0.2 2 424 48 48 VAL CG2 C 21.8 0.2 2 425 48 48 VAL N N 119.1 0.2 1 426 49 49 THR H H 8.71 0.05 1 427 49 49 THR HA H 4.95 0.05 1 428 49 49 THR HB H 4.44 0.05 1 429 49 49 THR HG2 H 1.12 0.05 1 430 49 49 THR C C 175.532 0.2 1 431 49 49 THR CA C 60 0.2 1 432 49 49 THR CB C 72.4 0.2 1 433 49 49 THR CG2 C 21.2 0.2 1 434 49 49 THR N N 117.1 0.2 1 435 50 50 CYS H H 8.13 0.05 1 436 50 50 CYS HA H 4.37 0.05 1 437 50 50 CYS HB2 H 2.67 0.05 2 438 50 50 CYS HB3 H 3.02 0.05 2 439 50 50 CYS C C 175.396 0.2 1 440 50 50 CYS CA C 55.6 0.2 1 441 50 50 CYS CB C 37 0.2 1 442 50 50 CYS N N 116.6 0.2 1 443 51 51 LYS H H 7.81 0.05 1 444 51 51 LYS HA H 4.19 0.05 1 445 51 51 LYS HB2 H 1.6 0.05 2 446 51 51 LYS HB3 H 1.81 0.05 2 447 51 51 LYS HG2 H 1.39 0.05 1 448 51 51 LYS HG3 H 1.39 0.05 1 449 51 51 LYS C C 176.298 0.2 1 450 51 51 LYS CA C 57.1 0.2 1 451 51 51 LYS CB C 32.5 0.2 1 452 51 51 LYS N N 117.1 0.2 1 453 52 52 ASP H H 7.49 0.05 1 454 52 52 ASP HA H 4.77 0.05 1 455 52 52 ASP HB2 H 2.9 0.05 2 456 52 52 ASP HB3 H 2.58 0.05 2 457 52 52 ASP C C 175.617 0.2 1 458 52 52 ASP CA C 53.1 0.2 1 459 52 52 ASP CB C 41.1 0.2 1 460 52 52 ASP N N 119.1 0.2 1 461 53 53 ASN H H 9.18 0.05 1 462 53 53 ASN HA H 4.32 0.05 1 463 53 53 ASN HB2 H 2.43 0.05 2 464 53 53 ASN HB3 H 3.05 0.05 2 465 53 53 ASN CA C 54 0.2 1 466 53 53 ASN CB C 37.6 0.2 1 467 53 53 ASN N N 126.1 0.2 1 468 54 54 ASN H H 8.8 0.05 1 469 54 54 ASN HA H 4.7 0.05 1 470 54 54 ASN HB2 H 2.16 0.05 2 471 54 54 ASN HB3 H 3.29 0.05 2 472 54 54 ASN HD21 H 6.88 0.05 1 473 54 54 ASN HD22 H 6.3 0.05 1 474 54 54 ASN C C 176.264 0.2 1 475 54 54 ASN CA C 53.9 0.2 1 476 54 54 ASN CB C 39.4 0.2 1 477 54 54 ASN N N 118.5 0.2 1 478 54 54 ASN ND2 N 112.2 0.2 1 479 55 55 GLY H H 7.47 0.05 1 480 55 55 GLY HA2 H 4.15 0.05 2 481 55 55 GLY HA3 H 3.4 0.05 2 482 55 55 GLY C C 172.436 0.2 1 483 55 55 GLY CA C 46.3 0.2 1 484 55 55 GLY N N 106.1 0.2 1 485 56 56 GLY H H 7.9 0.05 1 486 56 56 GLY HA2 H 4.44 0.05 2 487 56 56 GLY HA3 H 3.46 0.05 2 488 56 56 GLY C C 175.107 0.2 1 489 56 56 GLY CA C 44.5 0.2 1 490 56 56 GLY N N 105.1 0.2 1 491 57 57 CYS H H 7.65 0.05 1 492 57 57 CYS HA H 4.2 0.05 1 493 57 57 CYS HB2 H 3.03 0.05 2 494 57 57 CYS HB3 H 2.67 0.05 2 495 57 57 CYS C C 174.035 0.2 1 496 57 57 CYS CA C 52.9 0.2 1 497 57 57 CYS CB C 36.8 0.2 1 498 57 57 CYS N N 118.4 0.2 1 499 58 58 ALA H H 8.56 0.05 1 500 58 58 ALA HA H 4.12 0.05 1 501 58 58 ALA HB H 1.08 0.05 1 502 58 58 ALA CA C 51.2 0.2 1 503 58 58 ALA CB C 18 0.2 1 504 58 58 ALA N N 124.7 0.2 1 505 59 59 PRO HA H 4.1 0.05 1 506 59 59 PRO HB2 H 2.28 0.05 2 507 59 59 PRO HB3 H 1.77 0.05 2 508 59 59 PRO HG2 H 2.06 0.05 2 509 59 59 PRO HG3 H 1.96 0.05 2 510 59 59 PRO HD2 H 3.62 0.05 1 511 59 59 PRO HD3 H 3.62 0.05 1 512 59 59 PRO C C 177.903 0.2 1 513 59 59 PRO CA C 65.4 0.2 1 514 59 59 PRO CB C 31.7 0.2 1 515 59 59 PRO CG C 27.3 0.2 1 516 59 59 PRO CD C 50.3 0.2 1 517 60 60 GLU H H 9.22 0.05 1 518 60 60 GLU HA H 4.3 0.05 1 519 60 60 GLU HB2 H 2.1 0.05 2 520 60 60 GLU HB3 H 2.21 0.05 2 521 60 60 GLU C C 175.617 0.2 1 522 60 60 GLU CA C 56.1 0.2 1 523 60 60 GLU CB C 27.8 0.2 1 524 60 60 GLU N N 113.3 0.2 1 525 61 61 ALA H H 8.18 0.05 1 526 61 61 ALA HA H 4.89 0.05 1 527 61 61 ALA HB H 1.25 0.05 1 528 61 61 ALA C C 176.807 0.2 1 529 61 61 ALA CA C 50.6 0.2 1 530 61 61 ALA CB C 20.6 0.2 1 531 61 61 ALA N N 125.3 0.2 1 532 62 62 GLU H H 9.18 0.05 1 533 62 62 GLU HA H 4.47 0.05 1 534 62 62 GLU HB2 H 1.85 0.05 2 535 62 62 GLU HB3 H 1.91 0.05 2 536 62 62 GLU HG2 H 2.22 0.05 2 537 62 62 GLU HG3 H 2.04 0.05 2 538 62 62 GLU C C 175.175 0.2 1 539 62 62 GLU CA C 55.1 0.2 1 540 62 62 GLU CB C 31.8 0.2 1 541 62 62 GLU CG C 36.6 0.2 1 542 62 62 GLU N N 121 0.2 1 543 63 63 CYS H H 8.86 0.05 1 544 63 63 CYS HA H 5.07 0.05 1 545 63 63 CYS HB2 H 2.41 0.05 2 546 63 63 CYS HB3 H 2.66 0.05 2 547 63 63 CYS C C 173.712 0.2 1 548 63 63 CYS CA C 55.9 0.2 1 549 63 63 CYS CB C 37.4 0.2 1 550 63 63 CYS N N 128.1 0.2 1 551 64 64 LYS H H 9.14 0.05 1 552 64 64 LYS HA H 4.48 0.05 1 553 64 64 LYS HB2 H 1.59 0.05 2 554 64 64 LYS HB3 H 1.7 0.05 2 555 64 64 LYS HG2 H 1.29 0.05 2 556 64 64 LYS C C 173.406 0.2 1 557 64 64 LYS CA C 55.8 0.2 1 558 64 64 LYS CB C 36.2 0.2 1 559 64 64 LYS CG C 25.1 0.2 1 560 64 64 LYS N N 131.1 0.2 1 561 65 65 MET H H 8.36 0.05 1 562 65 65 MET HA H 5.39 0.05 1 563 65 65 MET HB2 H 1.8 0.05 2 564 65 65 MET HB3 H 2 0.05 2 565 65 65 MET HG2 H 2.44 0.05 1 566 65 65 MET HG3 H 2.44 0.05 1 567 65 65 MET HE H 2 0.05 1 568 65 65 MET C C 177.454 0.2 1 569 65 65 MET CA C 53.9 0.2 1 570 65 65 MET CB C 35 0.2 1 571 65 65 MET CG C 32.2 0.2 1 572 65 65 MET CE C 16.5 0.2 1 573 65 65 MET N N 120.1 0.2 1 574 66 66 THR H H 9 0.05 1 575 66 66 THR HA H 4.55 0.05 1 576 66 66 THR HB H 4.44 0.05 1 577 66 66 THR HG2 H 1.17 0.05 1 578 66 66 THR C C 175.838 0.2 1 579 66 66 THR CA C 60.35 0.2 1 580 66 66 THR CB C 71.3 0.2 1 581 66 66 THR CG2 C 21.8 0.2 1 582 66 66 THR N N 115.9 0.2 1 583 67 67 ASP H H 8.84 0.05 1 584 67 67 ASP HA H 4.42 0.05 1 585 67 67 ASP HB2 H 2.67 0.05 2 586 67 67 ASP HB3 H 2.77 0.05 2 587 67 67 ASP C C 176.485 0.2 1 588 67 67 ASP CA C 56 0.2 1 589 67 67 ASP CB C 40.4 0.2 1 590 67 67 ASP N N 120.1 0.2 1 591 68 68 SER H H 7.95 0.05 1 592 68 68 SER HA H 4.42 0.05 1 593 68 68 SER HB2 H 3.87 0.05 2 594 68 68 SER HB3 H 3.91 0.05 2 595 68 68 SER C C 173.78 0.2 1 596 68 68 SER CA C 57.8 0.2 1 597 68 68 SER CB C 62.7 0.2 1 598 68 68 SER N N 112.9 0.2 1 599 69 69 ASN H H 8.28 0.05 1 600 69 69 ASN HA H 4.28 0.05 1 601 69 69 ASN HB2 H 2.92 0.05 2 602 69 69 ASN HB3 H 3.02 0.05 2 603 69 69 ASN HD21 H 7.42 0.05 1 604 69 69 ASN HD22 H 6.77 0.05 1 605 69 69 ASN C C 173.389 0.2 1 606 69 69 ASN CA C 54.7 0.2 1 607 69 69 ASN CB C 36.8 0.2 1 608 69 69 ASN N N 115.9 0.2 1 609 69 69 ASN ND2 N 112.6 0.2 1 610 70 70 LYS H H 7.41 0.05 1 611 70 70 LYS HA H 4.45 0.05 1 612 70 70 LYS HB2 H 1.52 0.05 2 613 70 70 LYS HB3 H 1.72 0.05 2 614 70 70 LYS HG2 H 1.19 0.05 2 615 70 70 LYS HG3 H 1.3 0.05 2 616 70 70 LYS HE2 H 2.92 0.05 1 617 70 70 LYS HE3 H 2.92 0.05 1 618 70 70 LYS C C 175.498 0.2 1 619 70 70 LYS CA C 54.8 0.2 1 620 70 70 LYS CB C 33.8 0.2 1 621 70 70 LYS CG C 25.1 0.2 1 622 70 70 LYS N N 118.5 0.2 1 623 71 71 ILE H H 8.23 0.05 1 624 71 71 ILE HA H 4.44 0.05 1 625 71 71 ILE HB H 1.82 0.05 1 626 71 71 ILE HG12 H 1.4 0.05 1 627 71 71 ILE HG13 H 1.4 0.05 1 628 71 71 ILE HG2 H 0.88 0.05 1 629 71 71 ILE HD1 H 0.52 0.05 1 630 71 71 ILE C C 176.009 0.2 1 631 71 71 ILE CA C 59.6 0.2 1 632 71 71 ILE CB C 37.8 0.2 1 633 71 71 ILE CG1 C 26.7 0.2 1 634 71 71 ILE CG2 C 17.9 0.2 1 635 71 71 ILE CD1 C 10.85 0.2 1 636 71 71 ILE N N 125.4 0.2 1 637 72 72 VAL H H 8.92 0.05 1 638 72 72 VAL HA H 4.22 0.05 1 639 72 72 VAL HB H 1.78 0.05 1 640 72 72 VAL HG1 H 0.78 0.05 2 641 72 72 VAL HG2 H 0.78 0.05 2 642 72 72 VAL C C 174.069 0.2 1 643 72 72 VAL CA C 60.9 0.2 1 644 72 72 VAL CB C 35 0.2 1 645 72 72 VAL CG1 C 20.7 0.2 1 646 72 72 VAL CG2 C 20.7 0.2 1 647 72 72 VAL N N 126.4 0.2 1 648 73 73 CYS H H 8.68 0.05 1 649 73 73 CYS HA H 5.45 0.05 1 650 73 73 CYS HB2 H 2.66 0.05 2 651 73 73 CYS HB3 H 0.2 0.05 2 652 73 73 CYS C C 174.954 0.2 1 653 73 73 CYS CA C 51.9 0.2 1 654 73 73 CYS CB C 40 0.2 1 655 73 73 CYS N N 123.6 0.2 1 656 74 74 LYS H H 8.86 0.05 1 657 74 74 LYS HA H 4.65 0.05 1 658 74 74 LYS HB2 H 1.58 0.05 2 659 74 74 LYS HB3 H 1.73 0.05 2 660 74 74 LYS HG2 H 1.13 0.05 2 661 74 74 LYS HG3 H 1.33 0.05 2 662 74 74 LYS HE2 H 2.84 0.05 1 663 74 74 LYS HE3 H 2.84 0.05 1 664 74 74 LYS C C 175.651 0.2 1 665 74 74 LYS CA C 54.5 0.2 1 666 74 74 LYS CB C 35.4 0.2 1 667 74 74 LYS N N 122.9 0.2 1 668 75 75 CYS H H 9.39 0.05 1 669 75 75 CYS HA H 4.51 0.05 1 670 75 75 CYS HB2 H 2.55 0.05 2 671 75 75 CYS HB3 H 3.07 0.05 2 672 75 75 CYS C C 175.26 0.2 1 673 75 75 CYS CA C 56.3 0.2 1 674 75 75 CYS CB C 39.5 0.2 1 675 75 75 CYS N N 128 0.2 1 676 76 76 THR H H 8.07 0.05 1 677 76 76 THR HA H 3.81 0.05 1 678 76 76 THR HB H 4.09 0.05 1 679 76 76 THR HG2 H 1.25 0.05 1 680 76 76 THR C C 175.532 0.2 1 681 76 76 THR CA C 63.3 0.2 1 682 76 76 THR CB C 69.4 0.2 1 683 76 76 THR CG2 C 21.2 0.2 1 684 76 76 THR N N 114.6 0.2 1 685 77 77 LYS H H 8.23 0.05 1 686 77 77 LYS HA H 4.17 0.05 1 687 77 77 LYS HB2 H 1.68 0.05 1 688 77 77 LYS HB3 H 1.68 0.05 1 689 77 77 LYS HG2 H 1.41 0.05 2 690 77 77 LYS HG3 H 1.49 0.05 2 691 77 77 LYS HE2 H 2.95 0.05 1 692 77 77 LYS HE3 H 2.95 0.05 1 693 77 77 LYS CA C 56.8 0.2 1 694 77 77 LYS CB C 32.6 0.2 1 695 77 77 LYS CG C 25.1 0.2 1 696 77 77 LYS N N 124.6 0.2 1 697 78 78 GLU H H 8.84 0.05 1 698 78 78 GLU HA H 3.98 0.05 1 699 78 78 GLU HB2 H 1.85 0.05 2 700 78 78 GLU HB3 H 1.97 0.05 2 701 78 78 GLU HG2 H 2.2 0.05 1 702 78 78 GLU HG3 H 2.2 0.05 1 703 78 78 GLU C C 177.727 0.2 1 704 78 78 GLU CA C 58.3 0.2 1 705 78 78 GLU CB C 29.4 0.2 1 706 78 78 GLU CG C 35.5 0.2 1 707 78 78 GLU N N 128 0.2 1 708 79 79 GLY H H 8.95 0.05 1 709 79 79 GLY HA2 H 4.13 0.05 2 710 79 79 GLY HA3 H 3.63 0.05 2 711 79 79 GLY C C 173.661 0.2 1 712 79 79 GLY CA C 45.4 0.2 1 713 79 79 GLY N N 115.1 0.2 1 714 80 80 SER H H 7.69 0.05 1 715 80 80 SER HA H 4.36 0.05 1 716 80 80 SER HB2 H 3.48 0.05 2 717 80 80 SER HB3 H 3.61 0.05 2 718 80 80 SER C C 174.018 0.2 1 719 80 80 SER CA C 57.4 0.2 1 720 80 80 SER CB C 65.1 0.2 1 721 80 80 SER N N 115.9 0.2 1 722 81 81 GLU H H 9.03 0.05 1 723 81 81 GLU HA H 4.88 0.05 1 724 81 81 GLU HB2 H 1.93 0.05 2 725 81 81 GLU HB3 H 1.74 0.05 2 726 81 81 GLU HG2 H 2.04 0.05 2 727 81 81 GLU HG3 H 2.17 0.05 2 728 81 81 GLU CA C 52.4 0.2 1 729 81 81 GLU CB C 31.7 0.2 1 730 81 81 GLU CG C 35.5 0.2 1 731 81 81 GLU N N 126.1 0.2 1 732 82 82 PRO HA H 4.9 0.05 1 733 82 82 PRO HB2 H 2 0.05 2 734 82 82 PRO HB3 H 1.63 0.05 2 735 82 82 PRO C C 175.975 0.2 1 736 82 82 PRO CA C 62.8 0.2 1 737 82 82 PRO CB C 31.7 0.2 1 738 83 83 LEU H H 8.85 0.05 1 739 83 83 LEU HA H 4.45 0.05 1 740 83 83 LEU HB2 H 1.22 0.05 2 741 83 83 LEU HB3 H 1.52 0.05 2 742 83 83 LEU HD1 H 0.6 0.05 2 743 83 83 LEU HD2 H 0.7 0.05 2 744 83 83 LEU C C 176.349 0.2 1 745 83 83 LEU CA C 53.2 0.2 1 746 83 83 LEU CB C 44 0.2 1 747 83 83 LEU CD1 C 25.6 0.2 2 748 83 83 LEU CD2 C 23.4 0.2 2 749 83 83 LEU N N 124.1 0.2 1 750 84 84 PHE H H 9.29 0.05 1 751 84 84 PHE HA H 4.25 0.05 1 752 84 84 PHE HB2 H 3.29 0.05 2 753 84 84 PHE HB3 H 3.09 0.05 2 754 84 84 PHE C C 176.995 0.2 1 755 84 84 PHE CA C 58.6 0.2 1 756 84 84 PHE CB C 35.9 0.2 1 757 84 84 PHE N N 124.2 0.2 1 758 85 85 GLU H H 8.77 0.05 1 759 85 85 GLU HA H 3.81 0.05 1 760 85 85 GLU HB2 H 2.29 0.05 2 761 85 85 GLU HB3 H 2.49 0.05 2 762 85 85 GLU HG2 H 2.13 0.05 2 763 85 85 GLU HG3 H 2.21 0.05 2 764 85 85 GLU C C 175.498 0.2 1 765 85 85 GLU CA C 57.6 0.2 1 766 85 85 GLU CB C 27.8 0.2 1 767 85 85 GLU CG C 37.1 0.2 1 768 85 85 GLU N N 109.6 0.2 1 769 86 86 GLY H H 7.73 0.05 1 770 86 86 GLY HA2 H 4.05 0.05 2 771 86 86 GLY HA3 H 3.35 0.05 2 772 86 86 GLY C C 173.559 0.2 1 773 86 86 GLY CA C 45.2 0.2 1 774 86 86 GLY N N 103.4 0.2 1 775 87 87 VAL H H 7.3 0.05 1 776 87 87 VAL HA H 3.72 0.05 1 777 87 87 VAL HB H 2 0.05 1 778 87 87 VAL HG1 H 1.22 0.05 2 779 87 87 VAL HG2 H 0.68 0.05 2 780 87 87 VAL C C 176.587 0.2 1 781 87 87 VAL CA C 65.6 0.2 1 782 87 87 VAL CB C 33.6 0.2 1 783 87 87 VAL CG1 C 24 0.2 2 784 87 87 VAL CG2 C 22.3 0.2 2 785 87 87 VAL N N 120.5 0.2 1 786 88 88 PHE H H 7.9 0.05 1 787 88 88 PHE HA H 4.65 0.05 1 788 88 88 PHE HB2 H 2.54 0.05 2 789 88 88 PHE HB3 H 2.42 0.05 2 790 88 88 PHE C C 174.546 0.2 1 791 88 88 PHE CA C 57 0.2 1 792 88 88 PHE CB C 43.8 0.2 1 793 88 88 PHE N N 111.6 0.2 1 794 89 89 CYS H H 8.7 0.05 1 795 89 89 CYS HA H 5.14 0.05 1 796 89 89 CYS HB2 H 3.27 0.05 2 797 89 89 CYS HB3 H 2.65 0.05 2 798 89 89 CYS C C 174.154 0.2 1 799 89 89 CYS CA C 53.8 0.2 1 800 89 89 CYS CB C 42.3 0.2 1 801 89 89 CYS N N 119.3 0.2 1 802 90 90 SER H H 9.142 0.05 1 803 90 90 SER CA C 60.5 0.2 1 804 90 90 SER CB C 64.7 0.2 1 805 90 90 SER N N 125.4 0.2 1 stop_ save_