data_7187 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR asigment of Ct-ole e 9, C terminal domain from the olive allergen Ole e 9 ; _BMRB_accession_number 7187 _BMRB_flat_file_name bmr7187.str _Entry_type original _Submission_date 2006-06-21 _Accession_date 2006-06-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shifts list of Ct-Ole e 9' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Castrillo Ines . . 2 Trevino Miguel A. . 3 Palomares Oscar . . 4 Villalba Mayte . . 5 Rodriguez Rosalia . . 6 Rico Manuel . . 7 Santoro Jorge . . 8 Bruix Marta . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 538 "13C chemical shifts" 376 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-09 update BMRB 'complete entry citation' 2006-10-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignment of the C-terminal domain of Ole e 9, a major allergen of olive tree pollen' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17031524 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Castrillo Ines . . 2 Trevino Miguel A. . 3 Palomares Oscar . . 4 Rico Manuel . . 5 Santoro Jorge . . 6 Bruix Marta . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl. 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 67 _Page_last 67 _Year 2006 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title 'Location of epitopes on the 3D structure of the Ct doamin of ole e 9, a principal allergen of olive' _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 Trevino Miguel A. . 2 Castrillo Ines . . 3 Palomares Oscar . . 4 Villalba Mayte . . 5 Rodriguez Rosalia . . 6 Rico Manuel . . 7 Santoro Jorge . . 8 Bruix Marta . . stop_ _Journal_abbreviation 'EMBO J.' _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ct ole e 9 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ct ole e 9' $Ct_ole_e_9 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details 'Ct ole e 9' save_ ######################## # Monomeric polymers # ######################## save_Ct_ole_e_9 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rCtD _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; ATPTPTPKAAGSWCVPKPGV SDDQLTGNINYACSQGIDCG PIQPGGACFEPNTVKAHAAY VMNLYYQHAGRNSWNCDFSQ TATLTNTNPSYGACNFPSGS N ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 THR 3 3 PRO 4 4 THR 5 5 PRO 6 6 THR 7 7 PRO 8 8 LYS 9 9 ALA 10 10 ALA 11 11 GLY 12 12 SER 13 13 TRP 14 14 CYS 15 15 VAL 16 16 PRO 17 17 LYS 18 18 PRO 19 19 GLY 20 20 VAL 21 21 SER 22 22 ASP 23 23 ASP 24 24 GLN 25 25 LEU 26 26 THR 27 27 GLY 28 28 ASN 29 29 ILE 30 30 ASN 31 31 TYR 32 32 ALA 33 33 CYS 34 34 SER 35 35 GLN 36 36 GLY 37 37 ILE 38 38 ASP 39 39 CYS 40 40 GLY 41 41 PRO 42 42 ILE 43 43 GLN 44 44 PRO 45 45 GLY 46 46 GLY 47 47 ALA 48 48 CYS 49 49 PHE 50 50 GLU 51 51 PRO 52 52 ASN 53 53 THR 54 54 VAL 55 55 LYS 56 56 ALA 57 57 HIS 58 58 ALA 59 59 ALA 60 60 TYR 61 61 VAL 62 62 MET 63 63 ASN 64 64 LEU 65 65 TYR 66 66 TYR 67 67 GLN 68 68 HIS 69 69 ALA 70 70 GLY 71 71 ARG 72 72 ASN 73 73 SER 74 74 TRP 75 75 ASN 76 76 CYS 77 77 ASP 78 78 PHE 79 79 SER 80 80 GLN 81 81 THR 82 82 ALA 83 83 THR 84 84 LEU 85 85 THR 86 86 ASN 87 87 THR 88 88 ASN 89 89 PRO 90 90 SER 91 91 TYR 92 92 GLY 93 93 ALA 94 94 CYS 95 95 ASN 96 96 PHE 97 97 PRO 98 98 SER 99 99 GLY 100 100 SER 101 101 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-03-02 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 2JON "Solution Structure Of The C-Terminal Domain Ole E 9" 100.00 101 100.00 100.00 3.28e-67 GB AAK58515 "beta-1,3-glucanase-like protein [Olea europaea]" 100.00 460 98.02 98.02 2.78e-64 SP Q94G86 "RecName: Full=Glucan endo-1,3-beta-D-glucosidase; AltName: Full=Major pollen allergen Ole e 9; AltName: Allergen=Ole e 9; Flags" 100.00 460 98.02 98.02 2.78e-64 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ct_ole_e_9 'olive tree' 4146 Eukaryota Viridiplantae Olea europea stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Ct_ole_e_9 'recombinant technology' 'Pichia pastoris' pichia pastoris km71 plasmid 'pPICZ-alpha a' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C15Nolee9-H2O _Saveframe_category sample _Sample_type solution _Details 90%H20+10%D2O loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ct_ole_e_9 0.7 mM '[U-13C; U-15N]' H20 90 % . D20 10 % . stop_ save_ save_15Nolee9-H2O _Saveframe_category sample _Sample_type solution _Details '90% H2O 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ct_ole_e_9 0.7 mM [U-15N] H20 90 % . D20 10 % . stop_ save_ save_olee9-H2O _Saveframe_category sample _Sample_type solution _Details H20+10%D2O loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ct_ole_e_9 0.7 mM . H20 90 % . D20 10 % . stop_ save_ save_olee9-D2O _Saveframe_category sample _Sample_type solution _Details '100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ct_ole_e_9 0.7 mM . D20 100 % . stop_ save_ ############################ # Computer software used # ############################ save_topspin _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ _Details . save_ save_sparky _Saveframe_category software _Name SPARKY _Version 3.111 _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address Bruker . . stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV-800 _Field_strength 800 _Details . save_ save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AV-600 _Field_strength 600 _Details 'A CRYOPROBE WAS EMPLOYED' save_ ############################# # NMR applied experiments # ############################# save_1H15N13C_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N13C HNCA' _Sample_label . save_ save_1H15N13C_HNCOCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N13C HNCOCA' _Sample_label . save_ save_1H15N13C_CBCANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N13C CBCANH' _Sample_label . save_ save_1H15N13C_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N13C CBCACONH' _Sample_label . save_ save_1H15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N HSQC' _Sample_label . save_ save_1H13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC' _Sample_label . save_ save_1H13C_HCCH_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HCCH TOCSY' _Sample_label . save_ save_1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _Sample_label . save_ save_multiplicity_edited_1H13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'multiplicity edited 1H13C HSQC' _Sample_label . save_ save_1H15N_NOESY_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N NOESY HSQC' _Sample_label . save_ save_1H13C_NOESY_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C NOESY HSQC' _Sample_label . save_ save_1H_COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H COSY' _Sample_label . save_ save_1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 0.1 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 0.0 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 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_SHIFTSOlee9 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $topspin $sparky $xwinnmr stop_ loop_ _Experiment_label '1H15N13C HNCA' '1H15N13C HNCOCA' '1H15N13C CBCANH' '1H15N13C CBCACONH' '1H15N HSQC' '1H13C HSQC' '1H13C HCCH TOCSY' '1H TOCSY' 'multiplicity edited 1H13C HSQC' '1H15N NOESY HSQC' '1H13C NOESY HSQC' '1H COSY' '1H NOESY' stop_ loop_ _Sample_label $13C15Nolee9-H2O $15Nolee9-H2O $olee9-H2O $olee9-D2O stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Ct ole e 9' _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 ALA H H 8.396 0.001 1 2 1 1 ALA HA H 4.252 0.011 1 3 1 1 ALA HB H 1.562 0.003 1 4 1 1 ALA C C 170.96 0.1 1 5 1 1 ALA CA C 51.779 0.029 1 6 1 1 ALA CB C 19.519 0.048 1 7 1 1 ALA N N 119.334 0.1 1 8 2 2 THR H H 8.598 0.004 1 9 2 2 THR HA H 4.77 0.021 1 10 2 2 THR HB H 4.146 0.014 1 11 2 2 THR HG2 H 1.398 0.007 1 12 2 2 THR CA C 59.055 0.039 1 13 2 2 THR CG2 C 20.496 0.073 1 14 2 2 THR N N 116.579 0.06 1 15 3 3 PRO HA H 4.581 0.02 1 16 3 3 PRO HB2 H 1.913 0.001 2 17 3 3 PRO HB3 H 2.059 0.001 2 18 3 3 PRO HG2 H 2.331 0.001 1 19 3 3 PRO HG3 H 2.331 0.001 1 20 3 3 PRO HD2 H 3.528 0.001 2 21 3 3 PRO HD3 H 3.902 0.001 2 22 3 3 PRO C C 173.723 0.1 1 23 3 3 PRO CA C 62.915 0.041 1 24 3 3 PRO CB C 32.145 0.028 1 25 4 4 THR H H 8.327 0.011 1 26 4 4 THR HA H 4.732 0.022 1 27 4 4 THR HB H 3.624 0.001 1 28 4 4 THR HG2 H 1.383 0.001 1 29 4 4 THR CA C 58.994 0.031 1 30 4 4 THR N N 117.322 0.056 1 31 5 5 PRO HA H 4.591 0.02 1 32 5 5 PRO HD2 H 3.734 0.005 2 33 5 5 PRO HD3 H 3.89 0.007 2 34 5 5 PRO C C 173.631 0.1 1 35 5 5 PRO CA C 62.943 0.055 1 36 5 5 PRO CB C 32.215 0.027 1 37 5 5 PRO CG C 27.433 0.1 1 38 5 5 PRO CD C 51.367 0.055 1 39 6 6 THR H H 8.359 0.013 1 40 6 6 THR HA H 4.741 0.005 1 41 6 6 THR HG2 H 1.39 0.001 1 42 6 6 THR CA C 59.022 0.016 1 43 6 6 THR N N 117.723 0.058 1 44 7 7 PRO HA H 4.453 0.006 1 45 7 7 PRO HB2 H 1.926 0.006 2 46 7 7 PRO HB3 H 2.33 0.002 2 47 7 7 PRO HG2 H 2.033 0.004 1 48 7 7 PRO HG3 H 2.07 0.003 1 49 7 7 PRO HD2 H 3.755 0.007 2 50 7 7 PRO HD3 H 3.901 0.005 2 51 7 7 PRO C C 172.841 0.1 1 52 7 7 PRO CA C 63.099 0.084 1 53 7 7 PRO CB C 32.255 0.047 1 54 7 7 PRO CG C 27.473 0.042 1 55 7 7 PRO CD C 51.219 0.052 1 56 8 8 LYS H H 8.367 0.006 1 57 8 8 LYS HA H 4.305 0.014 1 58 8 8 LYS HB2 H 1.785 0.005 2 59 8 8 LYS HB3 H 1.847 0.002 2 60 8 8 LYS HG2 H 1.49 0.005 2 61 8 8 LYS HG3 H 1.523 0.007 2 62 8 8 LYS HD2 H 1.729 0.007 1 63 8 8 LYS HD3 H 1.729 0.007 1 64 8 8 LYS HE2 H 3.049 0.006 1 65 8 8 LYS HE3 H 3.049 0.006 1 66 8 8 LYS C C 173.646 0.1 1 67 8 8 LYS CA C 56.219 0.045 1 68 8 8 LYS CB C 33.269 0.108 1 69 8 8 LYS CG C 24.79 0.075 1 70 8 8 LYS CD C 29.204 0.037 1 71 8 8 LYS CE C 42.234 0.029 1 72 8 8 LYS N N 121.747 0.062 1 73 9 9 ALA H H 8.349 0.019 1 74 9 9 ALA HA H 4.351 0.016 1 75 9 9 ALA HB H 1.434 0.015 1 76 9 9 ALA C C 174.56 0.1 1 77 9 9 ALA CA C 52.317 0.048 1 78 9 9 ALA CB C 19.522 0.028 1 79 9 9 ALA N N 125.947 0.151 1 80 10 10 ALA H H 8.375 0.018 1 81 10 10 ALA HA H 4.395 0.017 1 82 10 10 ALA HB H 1.454 0.021 1 83 10 10 ALA C C 174.885 0.1 1 84 10 10 ALA CA C 52.305 0.045 1 85 10 10 ALA CB C 19.716 0.049 1 86 10 10 ALA N N 124.043 0.104 1 87 11 11 GLY H H 8.054 0.02 1 88 11 11 GLY HA2 H 3.42 0.018 2 89 11 11 GLY HA3 H 3.734 0.019 2 90 11 11 GLY C C 169.522 0.1 1 91 11 11 GLY CA C 45.268 0.066 1 92 11 11 GLY N N 107.617 0.147 1 93 12 12 SER H H 7.129 0.008 1 94 12 12 SER HA H 4.808 0.004 1 95 12 12 SER HB2 H 3.468 0.019 2 96 12 12 SER HB3 H 3.594 0.011 2 97 12 12 SER C C 169.371 0.1 1 98 12 12 SER CA C 57.941 0.03 1 99 12 12 SER CB C 65.394 0.041 1 100 12 12 SER N N 113.337 0.042 1 101 13 13 TRP H H 8.817 0.014 1 102 13 13 TRP HA H 5.064 0.022 1 103 13 13 TRP HB2 H 2.919 0.017 1 104 13 13 TRP HB3 H 2.785 0.021 1 105 13 13 TRP HD1 H 7.235 0.002 1 106 13 13 TRP HE1 H 9.245 0.001 1 107 13 13 TRP HE3 H 7.585 0.001 1 108 13 13 TRP HZ2 H 7.432 0.003 1 109 13 13 TRP HZ3 H 6.772 0.002 1 110 13 13 TRP HH2 H 7.162 0.002 1 111 13 13 TRP C C 170.611 0.1 1 112 13 13 TRP CA C 58.06 0.069 1 113 13 13 TRP CB C 32.883 0.032 1 114 13 13 TRP CD1 C 124.247 0.1 1 115 13 13 TRP CE3 C 116.848 0.1 1 116 13 13 TRP CZ2 C 111.967 0.1 1 117 13 13 TRP CH2 C 120.916 0.1 1 118 13 13 TRP N N 121.451 0.156 1 119 14 14 CYS H H 8.362 0.006 1 120 14 14 CYS HA H 5.137 0.011 1 121 14 14 CYS HB2 H 1.99 0.008 2 122 14 14 CYS HB3 H 2.873 0.012 2 123 14 14 CYS C C 169.597 0.1 1 124 14 14 CYS CA C 55.22 0.056 1 125 14 14 CYS CB C 41.683 0.105 1 126 14 14 CYS N N 121.989 0.131 1 127 15 15 VAL H H 8.821 0.011 1 128 15 15 VAL HA H 5.109 0.013 1 129 15 15 VAL HB H 2.506 0.009 1 130 15 15 VAL HG1 H 0.946 0.007 1 131 15 15 VAL HG2 H 0.734 0.014 1 132 15 15 VAL CA C 58.055 0.03 1 133 15 15 VAL CB C 34.188 0.066 1 134 15 15 VAL CG1 C 17.598 0.075 2 135 15 15 VAL CG2 C 21.821 0.059 2 136 15 15 VAL N N 116.171 0.063 1 137 16 16 PRO HA H 4.704 0.01 1 138 16 16 PRO HB2 H 2.026 0.006 2 139 16 16 PRO HB3 H 2.322 0.01 2 140 16 16 PRO HG2 H 2.161 0.008 1 141 16 16 PRO HG3 H 1.965 0.005 1 142 16 16 PRO HD2 H 3.732 0.013 1 143 16 16 PRO HD3 H 3.899 0.01 1 144 16 16 PRO C C 174.095 0.1 1 145 16 16 PRO CA C 62.501 0.064 1 146 16 16 PRO CB C 32.265 0.087 1 147 16 16 PRO CG C 27.793 0.113 1 148 16 16 PRO CD C 50.195 0.023 1 149 17 17 LYS H H 8.36 0.003 1 150 17 17 LYS HA H 4.217 0.008 1 151 17 17 LYS HB2 H 1.427 0.005 2 152 17 17 LYS HB3 H 1.794 0.006 2 153 17 17 LYS HG2 H 1.103 0.009 2 154 17 17 LYS HG3 H 1.341 0.005 2 155 17 17 LYS HD2 H 1.586 0.008 1 156 17 17 LYS HD3 H 1.586 0.008 1 157 17 17 LYS HE2 H 2.896 0.01 2 158 17 17 LYS HE3 H 2.914 0.001 2 159 17 17 LYS CA C 55.432 0.126 1 160 17 17 LYS CB C 32.587 0.122 1 161 17 17 LYS CG C 26.393 0.103 1 162 17 17 LYS CD C 30.025 0.053 1 163 17 17 LYS CE C 41.997 0.041 1 164 17 17 LYS N N 122.741 0.057 1 165 18 18 PRO HA H 4.414 0.019 1 166 18 18 PRO HB2 H 2.318 0.008 1 167 18 18 PRO HB3 H 1.883 0.007 1 168 18 18 PRO HG2 H 1.969 0.002 2 169 18 18 PRO HG3 H 2.164 0.002 2 170 18 18 PRO HD2 H 3.612 0.008 1 171 18 18 PRO HD3 H 3.812 0.011 1 172 18 18 PRO C C 175.53 0.1 1 173 18 18 PRO CA C 63.461 0.058 1 174 18 18 PRO CB C 31.664 0.06 1 175 18 18 PRO CG C 27.651 0.084 1 176 18 18 PRO CD C 50.289 0.076 1 177 19 19 GLY H H 8.615 0.014 1 178 19 19 GLY HA2 H 3.759 0.01 2 179 19 19 GLY HA3 H 4.061 0.019 2 180 19 19 GLY C C 171.704 0.1 1 181 19 19 GLY CA C 45.784 0.085 1 182 19 19 GLY N N 109.758 0.122 1 183 20 20 VAL H H 6.945 0.012 1 184 20 20 VAL HA H 4.058 0.022 1 185 20 20 VAL HB H 1.94 0.015 1 186 20 20 VAL HG1 H 1.105 0.011 2 187 20 20 VAL HG2 H 1.17 0.02 2 188 20 20 VAL C C 173.254 0.1 1 189 20 20 VAL CA C 62.654 0.061 1 190 20 20 VAL CB C 32.574 0.088 1 191 20 20 VAL CG1 C 22.255 0.1 2 192 20 20 VAL CG2 C 22.187 0.054 2 193 20 20 VAL N N 119.893 0.06 1 194 21 21 SER H H 8.729 0.027 1 195 21 21 SER HA H 4.441 0.011 1 196 21 21 SER HB2 H 4.139 0.016 2 197 21 21 SER HB3 H 4.385 0.008 2 198 21 21 SER C C 172.367 0.1 1 199 21 21 SER CA C 58.359 0.028 1 200 21 21 SER CB C 65.24 0.039 1 201 21 21 SER N N 123.084 0.133 1 202 22 22 ASP H H 9.051 0.035 1 203 22 22 ASP HA H 4.397 0.017 1 204 22 22 ASP HB2 H 2.764 0.001 1 205 22 22 ASP HB3 H 2.764 0.001 1 206 22 22 ASP C C 176.192 0.1 1 207 22 22 ASP CA C 57.743 0.005 1 208 22 22 ASP CB C 39.611 0.001 1 209 22 22 ASP N N 122.658 0.112 1 210 23 23 ASP H H 8.609 0.017 1 211 23 23 ASP HA H 4.43 0.012 1 212 23 23 ASP HB2 H 2.696 0.029 1 213 23 23 ASP HB3 H 2.696 0.029 1 214 23 23 ASP C C 176.594 0.1 1 215 23 23 ASP CA C 57.648 0.078 1 216 23 23 ASP CB C 39.964 0.177 1 217 23 23 ASP N N 119.569 0.045 1 218 24 24 GLN H H 7.74 0.013 1 219 24 24 GLN HA H 4.161 0.015 1 220 24 24 GLN HB2 H 2.007 0.016 2 221 24 24 GLN HB3 H 2.346 0.007 2 222 24 24 GLN HG2 H 2.371 0.007 2 223 24 24 GLN HG3 H 2.45 0.005 2 224 24 24 GLN C C 176.232 0.1 1 225 24 24 GLN CA C 58.723 0.047 1 226 24 24 GLN CB C 29.316 0.088 1 227 24 24 GLN CG C 35.512 0.134 1 228 24 24 GLN N N 120.659 0.079 1 229 25 25 LEU H H 8.24 0.012 1 230 25 25 LEU HA H 3.956 0.015 1 231 25 25 LEU HB2 H 1.166 0.02 1 232 25 25 LEU HB3 H 2.087 0.022 1 233 25 25 LEU HG H 1.928 0.016 1 234 25 25 LEU HD1 H 0.754 0.01 1 235 25 25 LEU HD2 H 0.89 0.011 1 236 25 25 LEU C C 176.292 0.1 1 237 25 25 LEU CA C 58.235 0.086 1 238 25 25 LEU CB C 41.7 0.113 1 239 25 25 LEU CG C 26.074 0.089 1 240 25 25 LEU CD1 C 22.682 0.083 2 241 25 25 LEU CD2 C 26.064 0.084 2 242 25 25 LEU N N 119.772 0.074 1 243 26 26 THR H H 8.701 0.025 1 244 26 26 THR HA H 3.861 0.017 1 245 26 26 THR HB H 4.364 0.02 1 246 26 26 THR HG2 H 1.288 0.019 1 247 26 26 THR C C 173.956 0.1 1 248 26 26 THR CA C 67.677 0.097 1 249 26 26 THR CB C 68.666 0.11 1 250 26 26 THR CG2 C 21.768 0.037 1 251 26 26 THR N N 117.722 0.111 1 252 27 27 GLY H H 7.699 0.015 1 253 27 27 GLY HA2 H 3.967 0.013 1 254 27 27 GLY HA3 H 4.088 0.015 1 255 27 27 GLY C C 174.077 0.1 1 256 27 27 GLY CA C 47.465 0.042 1 257 27 27 GLY N N 109.28 0.151 1 258 28 28 ASN H H 8.068 0.01 1 259 28 28 ASN HA H 4.63 0.01 1 260 28 28 ASN HB2 H 2.221 0.02 2 261 28 28 ASN HB3 H 3.27 0.018 2 262 28 28 ASN HD21 H 6.171 0.389 2 263 28 28 ASN HD22 H 7.9 0.01 2 264 28 28 ASN C C 174.739 0.1 1 265 28 28 ASN CA C 55.954 0.051 1 266 28 28 ASN CB C 37.415 0.06 1 267 28 28 ASN N N 122.194 0.097 1 268 28 28 ASN ND2 N 106.203 0.117 1 269 29 29 ILE H H 8.095 0.021 1 270 29 29 ILE HA H 3.672 0.016 1 271 29 29 ILE HB H 2.11 0.018 1 272 29 29 ILE HG12 H 0.773 0.012 1 273 29 29 ILE HG13 H 1.934 0.009 1 274 29 29 ILE HG2 H 1.022 0.014 1 275 29 29 ILE HD1 H 1.123 0.013 1 276 29 29 ILE C C 174.332 0.1 1 277 29 29 ILE CA C 65.804 0.153 1 278 29 29 ILE CB C 38.667 0.088 1 279 29 29 ILE CG1 C 29.314 0.103 1 280 29 29 ILE CG2 C 17.291 0.059 1 281 29 29 ILE CD1 C 14.746 0.065 1 282 29 29 ILE N N 121.433 0.103 1 283 30 30 ASN H H 8.167 0.011 1 284 30 30 ASN HA H 4.373 0.014 1 285 30 30 ASN HB2 H 2.906 0.019 1 286 30 30 ASN HB3 H 2.906 0.019 1 287 30 30 ASN C C 175.771 0.1 1 288 30 30 ASN CA C 55.799 0.033 1 289 30 30 ASN CB C 37.749 0.042 1 290 30 30 ASN N N 117.328 0.047 1 291 31 31 TYR H H 8.494 0.008 1 292 31 31 TYR HA H 4.274 0.011 1 293 31 31 TYR HB2 H 3.346 0.022 1 294 31 31 TYR HB3 H 3.035 0.014 1 295 31 31 TYR HD1 H 6.922 0.003 1 296 31 31 TYR HD2 H 6.922 0.003 1 297 31 31 TYR HE1 H 6.372 0.002 1 298 31 31 TYR HE2 H 6.372 0.002 1 299 31 31 TYR C C 175.915 0.1 1 300 31 31 TYR CA C 61.495 0.091 1 301 31 31 TYR CB C 38.639 0.208 1 302 31 31 TYR CD1 C 129.98 0.1 1 303 31 31 TYR CE1 C 115.196 0.1 1 304 31 31 TYR N N 119.214 0.061 1 305 32 32 ALA H H 8.952 0.026 1 306 32 32 ALA HA H 3.533 0.027 1 307 32 32 ALA HB H 1.581 0.01 1 308 32 32 ALA C C 176.795 0.1 1 309 32 32 ALA CA C 56.333 0.017 1 310 32 32 ALA CB C 18.463 0.048 1 311 32 32 ALA N N 123.212 0.143 1 312 33 33 CYS H H 8.573 0.008 1 313 33 33 CYS HA H 4.379 0.018 1 314 33 33 CYS HB2 H 3.134 0.031 1 315 33 33 CYS HB3 H 3.346 0.017 1 316 33 33 CYS C C 172.762 0.1 1 317 33 33 CYS CA C 58.244 0.04 1 318 33 33 CYS CB C 40.147 0.027 1 319 33 33 CYS N N 110.078 0.127 1 320 34 34 SER H H 7.754 0.013 1 321 34 34 SER HA H 4.78 0.017 1 322 34 34 SER HB2 H 4.071 0.017 2 323 34 34 SER HB3 H 4.178 0.011 2 324 34 34 SER C C 172.276 0.1 1 325 34 34 SER CA C 59.312 0.014 1 326 34 34 SER CB C 64.402 0.096 1 327 34 34 SER N N 115.513 0.036 1 328 35 35 GLN H H 7.543 0.02 1 329 35 35 GLN HA H 4.505 0.024 1 330 35 35 GLN HB2 H 2.054 0.02 2 331 35 35 GLN HB3 H 2.759 0.027 2 332 35 35 GLN HG2 H 2.201 0.018 1 333 35 35 GLN HG3 H 1.8 0.011 1 334 35 35 GLN HE21 H 6.687 0.005 2 335 35 35 GLN HE22 H 6.734 0.022 2 336 35 35 GLN C C 173.423 0.1 1 337 35 35 GLN CA C 54.472 0.038 1 338 35 35 GLN CB C 28.222 0.087 1 339 35 35 GLN CG C 32.602 0.082 1 340 35 35 GLN N N 119.429 0.068 1 341 35 35 GLN NE2 N 115.525 0.007 1 342 36 36 GLY H H 8.181 0.023 1 343 36 36 GLY HA2 H 3.746 0.02 1 344 36 36 GLY HA3 H 4.166 0.012 1 345 36 36 GLY C C 171.864 0.1 1 346 36 36 GLY CA C 46.421 0.046 1 347 36 36 GLY N N 106.695 0.1 1 348 37 37 ILE H H 6.542 0.023 1 349 37 37 ILE HA H 4.279 0.01 1 350 37 37 ILE HB H 1.79 0.006 1 351 37 37 ILE HG12 H 1.222 0.015 2 352 37 37 ILE HG13 H 1.525 0.003 2 353 37 37 ILE HG2 H 0.577 0.013 1 354 37 37 ILE HD1 H 0.821 0.008 1 355 37 37 ILE C C 171.16 0.1 1 356 37 37 ILE CA C 59.22 0.055 1 357 37 37 ILE CB C 39.249 0.074 1 358 37 37 ILE CG1 C 25.358 0.128 1 359 37 37 ILE CG2 C 17.924 0.092 1 360 37 37 ILE CD1 C 15.495 0.561 1 361 37 37 ILE N N 110.013 0.279 1 362 38 38 ASP H H 8.454 0.003 1 363 38 38 ASP HA H 4.746 0.007 1 364 38 38 ASP HB2 H 2.645 0.031 1 365 38 38 ASP HB3 H 2.645 0.031 1 366 38 38 ASP C C 172.846 0.1 1 367 38 38 ASP CA C 52.944 0.029 1 368 38 38 ASP CB C 40.361 0.054 1 369 38 38 ASP N N 120.143 0.087 1 370 39 39 CYS H H 8.663 0.021 1 371 39 39 CYS HA H 4.527 0.018 1 372 39 39 CYS HB2 H 3.273 0.016 2 373 39 39 CYS HB3 H 3.579 0.018 2 374 39 39 CYS C C 171.123 0.1 1 375 39 39 CYS CA C 55.265 0.084 1 376 39 39 CYS CB C 41.665 0.029 1 377 39 39 CYS N N 121.898 0.136 1 378 40 40 GLY H H 9.019 0.048 1 379 40 40 GLY HA2 H 3.831 0.009 1 380 40 40 GLY HA3 H 4.111 0.008 1 381 40 40 GLY CA C 48.514 0.081 1 382 40 40 GLY N N 111.711 0.111 1 383 41 41 PRO HA H 4.322 0.009 1 384 41 41 PRO HB2 H 0.97 0.01 1 385 41 41 PRO HB3 H 1.973 0.016 1 386 41 41 PRO HG2 H 2.323 0.007 1 387 41 41 PRO HG3 H 1.909 0.002 1 388 41 41 PRO HD2 H 3.307 0.011 1 389 41 41 PRO HD3 H 3.569 0.008 1 390 41 41 PRO C C 173.807 0.1 1 391 41 41 PRO CA C 65.552 0.061 1 392 41 41 PRO CB C 33.293 0.083 1 393 41 41 PRO CG C 28.071 0.065 1 394 41 41 PRO CD C 52.32 0.068 1 395 42 42 ILE H H 6.969 0.015 1 396 42 42 ILE HA H 3.924 0.01 1 397 42 42 ILE HB H 1.356 0.009 1 398 42 42 ILE HG12 H 1.116 0.024 1 399 42 42 ILE HG13 H 1.332 0.016 1 400 42 42 ILE HG2 H 0.842 0.016 1 401 42 42 ILE HD1 H 0.994 0.027 1 402 42 42 ILE C C 171.929 0.1 1 403 42 42 ILE CA C 60.667 0.06 1 404 42 42 ILE CB C 37.591 0.085 1 405 42 42 ILE CG1 C 27.491 0.103 1 406 42 42 ILE CG2 C 19.217 0.048 1 407 42 42 ILE CD1 C 16.5 0.044 1 408 42 42 ILE N N 103.902 0.271 1 409 43 43 GLN H H 7.526 0.01 1 410 43 43 GLN HA H 4.551 0.013 1 411 43 43 GLN HB2 H 1.863 0.005 2 412 43 43 GLN HB3 H 2.15 0.009 2 413 43 43 GLN HG2 H 2.522 0.01 1 414 43 43 GLN HG3 H 2.522 0.01 1 415 43 43 GLN HE21 H 6.926 0.01 2 416 43 43 GLN HE22 H 7.059 0.01 2 417 43 43 GLN CA C 53.332 0.047 1 418 43 43 GLN CB C 26.528 0.08 1 419 43 43 GLN CG C 33.327 0.038 1 420 43 43 GLN N N 121.2 0.07 1 421 43 43 GLN NE2 N 111.0 0.1 1 422 44 44 PRO HA H 2.306 0.021 1 423 44 44 PRO HB2 H 1.52 0.011 2 424 44 44 PRO HB3 H 1.718 0.008 2 425 44 44 PRO HG2 H 1.998 0.001 1 426 44 44 PRO HG3 H 1.617 0.005 1 427 44 44 PRO HD2 H 3.511 0.012 1 428 44 44 PRO HD3 H 3.69 0.016 1 429 44 44 PRO C C 174.448 0.1 1 430 44 44 PRO CA C 64.445 0.064 1 431 44 44 PRO CB C 30.831 0.057 1 432 44 44 PRO CG C 27.62 0.079 1 433 44 44 PRO CD C 49.615 0.104 1 434 45 45 GLY H H 7.694 0.03 1 435 45 45 GLY HA2 H 3.571 0.019 2 436 45 45 GLY HA3 H 4.191 0.018 2 437 45 45 GLY C C 172.333 0.1 1 438 45 45 GLY CA C 45.074 0.228 1 439 45 45 GLY N N 113.854 0.054 1 440 46 46 GLY H H 8.852 0.009 1 441 46 46 GLY HA2 H 3.883 0.019 2 442 46 46 GLY HA3 H 4.124 0.019 2 443 46 46 GLY C C 173.277 0.1 1 444 46 46 GLY CA C 44.481 0.076 1 445 46 46 GLY N N 109.611 0.158 1 446 47 47 ALA H H 9.101 0.013 1 447 47 47 ALA HA H 4.189 0.011 1 448 47 47 ALA HB H 1.441 0.021 1 449 47 47 ALA C C 175.179 0.1 1 450 47 47 ALA CA C 54.884 0.062 1 451 47 47 ALA CB C 19.412 0.037 1 452 47 47 ALA N N 123.427 0.127 1 453 48 48 CYS H H 8.2 0.01 1 454 48 48 CYS HA H 4.803 0.003 1 455 48 48 CYS HB2 H 1.796 0.016 2 456 48 48 CYS HB3 H 3.04 0.01 2 457 48 48 CYS C C 171.981 0.1 1 458 48 48 CYS CA C 53.873 0.035 1 459 48 48 CYS CB C 45.936 0.035 1 460 48 48 CYS N N 112.508 0.111 1 461 49 49 PHE H H 7.491 0.023 1 462 49 49 PHE HA H 3.883 0.014 1 463 49 49 PHE HB2 H 2.883 0.022 1 464 49 49 PHE HB3 H 3.277 0.026 1 465 49 49 PHE HD1 H 7.189 0.001 1 466 49 49 PHE HD2 H 7.189 0.001 1 467 49 49 PHE HE1 H 7.369 0.003 1 468 49 49 PHE HE2 H 7.369 0.003 1 469 49 49 PHE C C 174.804 0.1 1 470 49 49 PHE CA C 61.386 0.07 1 471 49 49 PHE CB C 38.982 0.051 1 472 49 49 PHE CD1 C 129.612 0.1 1 473 49 49 PHE CE1 C 127.87 0.1 1 474 49 49 PHE CE2 C 127.87 0.1 1 475 49 49 PHE N N 122.136 0.135 1 476 50 50 GLU H H 8.169 0.027 1 477 50 50 GLU HA H 4.487 0.017 1 478 50 50 GLU HB2 H 1.913 0.011 1 479 50 50 GLU HB3 H 1.986 0.007 1 480 50 50 GLU HG2 H 2.289 0.008 1 481 50 50 GLU HG3 H 2.48 0.015 1 482 50 50 GLU CA C 52.86 0.044 1 483 50 50 GLU CB C 29.769 0.122 1 484 50 50 GLU CG C 35.648 0.075 1 485 50 50 GLU N N 115.761 0.074 1 486 51 51 PRO HA H 4.573 0.017 1 487 51 51 PRO HB2 H 1.859 0.009 1 488 51 51 PRO HB3 H 2.273 0.015 1 489 51 51 PRO HG2 H 1.699 0.007 2 490 51 51 PRO HG3 H 1.816 0.014 2 491 51 51 PRO HD2 H 3.436 0.007 2 492 51 51 PRO HD3 H 3.539 0.009 2 493 51 51 PRO C C 173.293 0.1 1 494 51 51 PRO CA C 62.378 0.063 1 495 51 51 PRO CB C 33.837 0.072 1 496 51 51 PRO CG C 25.274 0.126 1 497 51 51 PRO CD C 50.525 0.076 1 498 52 52 ASN H H 8.452 0.007 1 499 52 52 ASN HA H 4.395 0.009 1 500 52 52 ASN HB2 H 1.638 0.01 2 501 52 52 ASN HB3 H 2.64 0.012 2 502 52 52 ASN HD21 H 6.748 0.001 2 503 52 52 ASN HD22 H 7.626 0.001 2 504 52 52 ASN C C 171.819 0.1 1 505 52 52 ASN CA C 51.833 0.045 1 506 52 52 ASN CB C 36.047 0.035 1 507 52 52 ASN N N 123.672 0.115 1 508 52 52 ASN ND2 N 110.442 0.023 1 509 53 53 THR H H 7.444 0.012 1 510 53 53 THR HA H 4.463 0.014 1 511 53 53 THR HB H 4.344 0.008 1 512 53 53 THR HG2 H 1.014 0.006 1 513 53 53 THR C C 171.052 0.1 1 514 53 53 THR CA C 57.915 0.041 1 515 53 53 THR CB C 71.537 0.081 1 516 53 53 THR CG2 C 21.654 0.061 1 517 53 53 THR N N 113.721 0.041 1 518 54 54 VAL H H 8.47 0.013 1 519 54 54 VAL HA H 3.681 0.01 1 520 54 54 VAL HB H 1.962 0.008 1 521 54 54 VAL HG1 H 1.033 0.009 1 522 54 54 VAL HG2 H 1.033 0.009 1 523 54 54 VAL C C 175.507 0.1 1 524 54 54 VAL CA C 66.285 0.048 1 525 54 54 VAL CB C 31.316 0.069 1 526 54 54 VAL CG1 C 22.629 0.055 1 527 54 54 VAL N N 122.312 0.063 1 528 55 55 LYS H H 8.384 0.048 1 529 55 55 LYS HA H 3.92 0.012 1 530 55 55 LYS HB2 H 1.81 0.01 1 531 55 55 LYS HB3 H 1.696 0.006 1 532 55 55 LYS HG2 H 1.417 0.007 1 533 55 55 LYS HG3 H 1.417 0.007 1 534 55 55 LYS HD2 H 1.685 0.015 1 535 55 55 LYS HD3 H 1.685 0.015 1 536 55 55 LYS HE2 H 2.997 0.007 1 537 55 55 LYS HE3 H 2.997 0.007 1 538 55 55 LYS C C 175.466 0.1 1 539 55 55 LYS CA C 60.669 0.061 1 540 55 55 LYS CB C 32.473 0.115 1 541 55 55 LYS CG C 25.009 0.076 1 542 55 55 LYS CD C 29.511 0.074 1 543 55 55 LYS CE C 42.112 0.051 1 544 55 55 LYS N N 118.373 0.048 1 545 56 56 ALA H H 7.774 0.025 1 546 56 56 ALA HA H 4.282 0.015 1 547 56 56 ALA HB H 1.487 0.022 1 548 56 56 ALA C C 178.596 0.1 1 549 56 56 ALA CA C 55.363 0.127 1 550 56 56 ALA CB C 18.558 0.05 1 551 56 56 ALA N N 122.396 0.194 1 552 57 57 HIS H H 8.126 0.02 1 553 57 57 HIS HA H 4.667 0.013 1 554 57 57 HIS HB2 H 3.189 0.034 2 555 57 57 HIS HB3 H 3.453 0.021 2 556 57 57 HIS HD2 H 7.745 0.001 1 557 57 57 HIS HE1 H 8.524 0.001 1 558 57 57 HIS C C 174.427 0.1 1 559 57 57 HIS CA C 56.876 0.048 1 560 57 57 HIS CB C 28.866 0.064 1 561 57 57 HIS CD2 C 115.692 0.1 1 562 57 57 HIS CE1 C 134.192 0.1 1 563 57 57 HIS N N 116.945 0.08 1 564 58 58 ALA H H 9.377 0.021 1 565 58 58 ALA HA H 4.033 0.012 1 566 58 58 ALA HB H 1.548 0.016 1 567 58 58 ALA C C 176.062 0.1 1 568 58 58 ALA CA C 55.054 0.049 1 569 58 58 ALA CB C 19.152 0.17 1 570 58 58 ALA N N 120.397 0.06 1 571 59 59 ALA H H 8.227 0.015 1 572 59 59 ALA HA H 4.217 0.015 1 573 59 59 ALA HB H 1.891 0.02 1 574 59 59 ALA C C 175.414 0.1 1 575 59 59 ALA CA C 56.667 0.027 1 576 59 59 ALA CB C 17.916 0.028 1 577 59 59 ALA N N 119.166 0.118 1 578 60 60 TYR H H 7.508 0.008 1 579 60 60 TYR HA H 3.624 0.011 1 580 60 60 TYR HB2 H 2.969 0.007 1 581 60 60 TYR HB3 H 2.854 0.018 1 582 60 60 TYR HD1 H 7.31 0.001 1 583 60 60 TYR HD2 H 7.31 0.001 1 584 60 60 TYR HE1 H 6.642 0.002 1 585 60 60 TYR HE2 H 6.642 0.002 1 586 60 60 TYR C C 176.985 0.1 1 587 60 60 TYR CA C 62.598 0.037 1 588 60 60 TYR CB C 37.697 0.08 1 589 60 60 TYR CD1 C 129.84 0.1 1 590 60 60 TYR CE1 C 115.488 0.1 1 591 60 60 TYR N N 113.686 0.054 1 592 61 61 VAL H H 7.973 0.014 1 593 61 61 VAL HA H 3.94 0.009 1 594 61 61 VAL HB H 2.322 0.011 1 595 61 61 VAL HG1 H 1.33 0.007 2 596 61 61 VAL HG2 H 1.313 0.013 2 597 61 61 VAL C C 174.806 0.1 1 598 61 61 VAL CA C 65.413 0.06 1 599 61 61 VAL CB C 31.464 0.175 1 600 61 61 VAL CG1 C 21.743 0.057 2 601 61 61 VAL CG2 C 24.977 0.027 2 602 61 61 VAL N N 113.943 0.081 1 603 62 62 MET H H 9.176 0.012 1 604 62 62 MET HA H 3.904 0.013 1 605 62 62 MET HB2 H 1.652 0.012 2 606 62 62 MET HB3 H 1.936 0.007 2 607 62 62 MET HG2 H 0.743 0.013 2 608 62 62 MET HG3 H 2.245 0.015 2 609 62 62 MET C C 175.345 0.1 1 610 62 62 MET CA C 59.655 0.086 1 611 62 62 MET CB C 32.963 0.072 1 612 62 62 MET CG C 31.557 0.07 1 613 62 62 MET N N 122.131 0.112 1 614 63 63 ASN H H 7.913 0.019 1 615 63 63 ASN HA H 4.825 0.01 1 616 63 63 ASN HB2 H 2.973 0.023 1 617 63 63 ASN HB3 H 3.818 0.013 1 618 63 63 ASN HD22 H 7.502 0.01 2 619 63 63 ASN HD21 H 7.901 0.01 2 620 63 63 ASN C C 174.27 0.1 1 621 63 63 ASN CA C 59.714 0.078 1 622 63 63 ASN CB C 39.598 0.073 1 623 63 63 ASN N N 116.601 0.03 1 624 63 63 ASN ND2 N 112.8 0.1 1 625 64 64 LEU H H 8.049 0.004 1 626 64 64 LEU HA H 3.899 0.011 1 627 64 64 LEU HB2 H 1.481 0.005 2 628 64 64 LEU HB3 H 1.642 0.01 2 629 64 64 LEU HG H 1.468 0.002 1 630 64 64 LEU HD1 H 0.933 0.009 2 631 64 64 LEU HD2 H 0.918 0.003 2 632 64 64 LEU C C 176.302 0.1 1 633 64 64 LEU CA C 58.304 0.074 1 634 64 64 LEU CB C 42.334 0.074 1 635 64 64 LEU CG C 26.186 0.14 1 636 64 64 LEU CD1 C 24.456 0.059 2 637 64 64 LEU CD2 C 26.385 0.043 2 638 64 64 LEU N N 120.002 0.077 1 639 65 65 TYR H H 8.589 0.01 1 640 65 65 TYR HA H 4.038 0.018 1 641 65 65 TYR HB2 H 3.287 0.009 2 642 65 65 TYR HB3 H 3.626 0.008 2 643 65 65 TYR HD1 H 7.312 0.001 1 644 65 65 TYR HD2 H 7.312 0.001 1 645 65 65 TYR HE1 H 6.973 0.008 1 646 65 65 TYR HE2 H 6.973 0.008 1 647 65 65 TYR C C 172.93 0.1 1 648 65 65 TYR CA C 62.961 0.06 1 649 65 65 TYR CB C 38.939 0.065 1 650 65 65 TYR CD1 C 128.849 1.805 1 651 65 65 TYR CE1 C 115.386 0.1 1 652 65 65 TYR N N 118.71 0.054 1 653 66 66 TYR H H 8.147 0.024 1 654 66 66 TYR HA H 3.961 0.013 1 655 66 66 TYR HB2 H 3.495 0.025 1 656 66 66 TYR HB3 H 3.375 0.014 1 657 66 66 TYR HD1 H 6.417 0.001 1 658 66 66 TYR HD2 H 6.417 0.001 1 659 66 66 TYR HE1 H 6.87 0.001 1 660 66 66 TYR HE2 H 6.87 0.001 1 661 66 66 TYR C C 173.795 0.1 1 662 66 66 TYR CA C 61.061 0.028 1 663 66 66 TYR CB C 38.823 0.098 1 664 66 66 TYR CE1 C 115.386 0.1 1 665 66 66 TYR N N 120.94 0.182 1 666 67 67 GLN H H 8.412 0.024 1 667 67 67 GLN HA H 3.697 0.011 1 668 67 67 GLN HB2 H 1.863 0.007 1 669 67 67 GLN HB3 H 2.167 0.007 1 670 67 67 GLN HG2 H 3.11 0.015 1 671 67 67 GLN HG3 H 2.276 0.014 1 672 67 67 GLN HE21 H 8.269 0.01 2 673 67 67 GLN HE22 H 8.582 0.01 2 674 67 67 GLN C C 176.678 0.1 1 675 67 67 GLN CA C 57.103 0.08 1 676 67 67 GLN CB C 26.932 0.055 1 677 67 67 GLN CG C 31.957 0.182 1 678 67 67 GLN N N 114.08 0.145 1 679 67 67 GLN NE2 N 115.2 0.1 1 680 68 68 HIS H H 8.386 0.012 1 681 68 68 HIS HA H 4.226 0.016 1 682 68 68 HIS HB2 H 3.144 0.012 2 683 68 68 HIS HB3 H 3.296 0.011 2 684 68 68 HIS HD2 H 7.232 0.001 1 685 68 68 HIS HE1 H 8.085 0.01 1 686 68 68 HIS C C 173.268 0.1 1 687 68 68 HIS CA C 58.274 0.068 1 688 68 68 HIS CB C 29.157 0.109 1 689 68 68 HIS CD2 C 119.939 3.074 1 690 68 68 HIS N N 118.091 0.136 1 691 69 69 ALA H H 8.285 0.012 1 692 69 69 ALA HA H 3.997 0.013 1 693 69 69 ALA HB H 0.936 0.019 1 694 69 69 ALA C C 173.913 0.1 1 695 69 69 ALA CA C 52.681 0.03 1 696 69 69 ALA CB C 18.379 0.071 1 697 69 69 ALA N N 120.017 0.136 1 698 70 70 GLY H H 6.926 0.011 1 699 70 70 GLY HA2 H 4.244 0.021 1 700 70 70 GLY HA3 H 3.348 0.023 1 701 70 70 GLY C C 170.735 0.1 1 702 70 70 GLY CA C 44.586 0.032 1 703 70 70 GLY N N 102.679 0.284 1 704 71 71 ARG H H 7.732 0.014 1 705 71 71 ARG HA H 2.345 0.011 1 706 71 71 ARG HB2 H 1.526 0.006 1 707 71 71 ARG HB3 H 1.635 0.003 1 708 71 71 ARG HG2 H 0.777 0.012 1 709 71 71 ARG HG3 H 1.021 0.01 1 710 71 71 ARG HD2 H 3.046 0.01 2 711 71 71 ARG HD3 H 3.194 0.012 2 712 71 71 ARG C C 172.333 0.1 1 713 71 71 ARG CA C 56.899 0.044 1 714 71 71 ARG CB C 26.685 0.081 1 715 71 71 ARG CG C 27.737 0.067 1 716 71 71 ARG CD C 43.56 0.061 1 717 71 71 ARG N N 113.536 0.213 1 718 72 72 ASN H H 7.769 0.014 1 719 72 72 ASN HA H 4.43 0.021 1 720 72 72 ASN HB2 H 0.381 0.071 1 721 72 72 ASN HB3 H 0.979 0.044 1 722 72 72 ASN HD21 H 7.011 0.004 1 723 72 72 ASN HD22 H 7.415 0.011 1 724 72 72 ASN C C 175.31 0.1 1 725 72 72 ASN CA C 52 0.03 1 726 72 72 ASN CB C 37.847 0.033 1 727 72 72 ASN N N 115.558 0.053 1 728 72 72 ASN ND2 N 116.653 0.001 1 729 73 73 SER H H 9.221 0.033 1 730 73 73 SER HA H 3.993 0.018 1 731 73 73 SER HB2 H 4.123 0.004 1 732 73 73 SER HB3 H 4.123 0.004 1 733 73 73 SER C C 174.523 0.1 1 734 73 73 SER CA C 62.137 0.151 1 735 73 73 SER N N 120.201 0.092 1 736 74 74 TRP H H 6.856 0.029 1 737 74 74 TRP HA H 4.731 0.013 1 738 74 74 TRP HB2 H 3.335 0.023 1 739 74 74 TRP HB3 H 3.558 0.015 1 740 74 74 TRP HD1 H 7.19 0.003 1 741 74 74 TRP HE1 H 10.333 0.001 1 742 74 74 TRP HE3 H 7.707 0.005 1 743 74 74 TRP HZ2 H 7.482 0.006 1 744 74 74 TRP HZ3 H 7.292 0.002 1 745 74 74 TRP HH2 H 7.255 0.001 1 746 74 74 TRP C C 173.946 0.1 1 747 74 74 TRP CA C 58.491 0.052 1 748 74 74 TRP CB C 26.992 0.052 1 749 74 74 TRP CD1 C 124.616 0.1 1 750 74 74 TRP CE3 C 116.937 0.1 1 751 74 74 TRP CZ2 C 112.539 0.1 1 752 74 74 TRP CZ3 C 120.217 0.1 1 753 74 74 TRP CH2 C 122.671 0.1 1 754 74 74 TRP N N 116.108 0.053 1 755 75 75 ASN H H 7.702 0.016 1 756 75 75 ASN HA H 5.098 0.012 1 757 75 75 ASN HB2 H 3.058 0.013 1 758 75 75 ASN HB3 H 2.84 0.016 1 759 75 75 ASN HD21 H 6.874 0.015 2 760 75 75 ASN HD22 H 7.531 0.007 2 761 75 75 ASN C C 170.219 0.1 1 762 75 75 ASN CA C 54.382 0.043 1 763 75 75 ASN CB C 40.93 0.035 1 764 75 75 ASN N N 117.822 0.069 1 765 75 75 ASN ND2 N 108.116 0.027 1 766 76 76 CYS H H 7.572 0.02 1 767 76 76 CYS HA H 5.128 0.015 1 768 76 76 CYS HB2 H 2.309 0.017 2 769 76 76 CYS HB3 H 2.756 0.023 2 770 76 76 CYS C C 168.587 0.1 1 771 76 76 CYS CA C 53.129 0.047 1 772 76 76 CYS CB C 38.282 0.119 1 773 76 76 CYS N N 118.139 0.059 1 774 77 77 ASP H H 7.437 0.021 1 775 77 77 ASP HA H 4.917 0.029 1 776 77 77 ASP HB2 H 2.728 0.02 2 777 77 77 ASP HB3 H 2.81 0.039 2 778 77 77 ASP C C 171.681 0.1 1 779 77 77 ASP CA C 55.688 0.043 1 780 77 77 ASP CB C 43.502 0.068 1 781 77 77 ASP N N 119.907 0.057 1 782 78 78 PHE H H 8.454 0.011 1 783 78 78 PHE HA H 3.867 0.017 1 784 78 78 PHE HB2 H 3.011 0.018 1 785 78 78 PHE HB3 H 3.011 0.018 1 786 78 78 PHE HD1 H 7.018 0.007 1 787 78 78 PHE HD2 H 7.018 0.007 1 788 78 78 PHE HE1 H 7.029 0.001 1 789 78 78 PHE HE2 H 7.029 0.001 1 790 78 78 PHE HZ H 7.355 0.001 1 791 78 78 PHE C C 174.605 0.1 1 792 78 78 PHE CA C 58.453 0.034 1 793 78 78 PHE CB C 35.227 0.047 1 794 78 78 PHE CD1 C 129.777 0.1 1 795 78 78 PHE CE1 C 128.315 0.1 1 796 78 78 PHE CZ C 129.54 0.1 1 797 78 78 PHE N N 114.731 0.035 1 798 79 79 SER H H 8.74 0.017 1 799 79 79 SER HA H 4.015 0.018 1 800 79 79 SER HB2 H 4.053 0.014 1 801 79 79 SER HB3 H 4.053 0.014 1 802 79 79 SER C C 170.998 0.1 1 803 79 79 SER CA C 58.54 0.071 1 804 79 79 SER CB C 61.158 0.108 1 805 79 79 SER N N 115.119 0.038 1 806 80 80 GLN H H 8.312 0.03 1 807 80 80 GLN HA H 4.236 0.018 1 808 80 80 GLN HB2 H 2.367 0.011 2 809 80 80 GLN HB3 H 2.434 0.003 2 810 80 80 GLN HG2 H 2.408 0.01 1 811 80 80 GLN HG3 H 2.408 0.01 1 812 80 80 GLN HE21 H 6.923 0.01 2 813 80 80 GLN HE22 H 7.795 0.01 2 814 80 80 GLN C C 174.137 0.1 1 815 80 80 GLN CA C 57.266 0.129 1 816 80 80 GLN CB C 26.114 0.036 1 817 80 80 GLN CG C 34.94 0.03 1 818 80 80 GLN N N 111.795 0.157 1 819 80 80 GLN NE2 N 113.5 0.1 1 820 81 81 THR H H 7.936 0.016 1 821 81 81 THR HA H 4.527 0.019 1 822 81 81 THR HB H 4.547 0.012 1 823 81 81 THR HG1 H 6.222 0.001 1 824 81 81 THR HG2 H 1.296 0.017 1 825 81 81 THR C C 170.356 0.1 1 826 81 81 THR CA C 61.976 0.062 1 827 81 81 THR CB C 71.309 0.076 1 828 81 81 THR CG2 C 21.744 0.045 1 829 81 81 THR N N 106.889 0.161 1 830 82 82 ALA H H 7.533 0.021 1 831 82 82 ALA HA H 5.085 0.02 1 832 82 82 ALA HB H 1.194 0.018 1 833 82 82 ALA C C 172.494 0.1 1 834 82 82 ALA CA C 50.17 0.051 1 835 82 82 ALA CB C 25.387 0.058 1 836 82 82 ALA N N 124.079 0.136 1 837 83 83 THR H H 9.293 0.009 1 838 83 83 THR HA H 4.64 0.019 1 839 83 83 THR HB H 3.797 0.02 1 840 83 83 THR HG2 H 0.942 0.007 1 841 83 83 THR C C 167.871 0.1 1 842 83 83 THR CA C 59.673 0.056 1 843 83 83 THR CB C 70.653 0.084 1 844 83 83 THR CG2 C 18.727 0.095 1 845 83 83 THR N N 115.663 0.107 1 846 84 84 LEU H H 7.739 0.02 1 847 84 84 LEU HA H 5.372 0.013 1 848 84 84 LEU HB2 H 1.222 0.016 2 849 84 84 LEU HB3 H 1.69 0.014 2 850 84 84 LEU HG H 1.569 0.01 1 851 84 84 LEU HD1 H 0.38 0.011 2 852 84 84 LEU HD2 H 0.806 0.012 2 853 84 84 LEU C C 175.649 0.1 1 854 84 84 LEU CA C 54.016 0.062 1 855 84 84 LEU CB C 43.837 0.167 1 856 84 84 LEU CG C 26.83 0.081 1 857 84 84 LEU CD1 C 23.463 0.08 2 858 84 84 LEU CD2 C 25.557 0.094 2 859 84 84 LEU N N 124.593 0.123 1 860 85 85 THR H H 9.196 0.014 1 861 85 85 THR HA H 4.941 0.046 1 862 85 85 THR HB H 4.065 0.013 1 863 85 85 THR HG2 H 1.367 0.018 1 864 85 85 THR C C 169.478 0.1 1 865 85 85 THR CA C 59.385 0.09 1 866 85 85 THR CB C 70.36 0.054 1 867 85 85 THR CG2 C 21.1 0.076 1 868 85 85 THR N N 115.982 0.075 1 869 86 86 ASN H H 8.437 0.009 1 870 86 86 ASN HA H 5.617 0.012 1 871 86 86 ASN HB2 H 2.922 0.006 2 872 86 86 ASN HB3 H 3.245 0.025 2 873 86 86 ASN C C 172.129 0.1 1 874 86 86 ASN CA C 53.113 0.051 1 875 86 86 ASN CB C 39.751 0.068 1 876 86 86 ASN N N 123.175 0.111 1 877 87 87 THR H H 8.486 0.008 1 878 87 87 THR HA H 4.289 0.019 1 879 87 87 THR HB H 3.86 0.006 1 880 87 87 THR HG2 H 1.011 0.02 1 881 87 87 THR C C 169.84 0.1 1 882 87 87 THR CA C 61.908 0.098 1 883 87 87 THR CB C 69.599 0.106 1 884 87 87 THR CG2 C 21.61 0.028 1 885 87 87 THR N N 120.593 0.099 1 886 88 88 ASN H H 8.258 0.021 1 887 88 88 ASN HA H 1.752 0.025 1 888 88 88 ASN HB2 H 2.343 0.02 1 889 88 88 ASN HB3 H 2.711 0.018 1 890 88 88 ASN HD21 H 7.842 0.008 1 891 88 88 ASN CA C 50.039 0.05 1 892 88 88 ASN CB C 38.971 0.034 1 893 88 88 ASN N N 128.224 0.251 1 894 88 88 ASN ND2 N 116.6 0.1 1 895 89 89 PRO HA H 4.126 0.007 1 896 89 89 PRO HB2 H 0.206 0.022 1 897 89 89 PRO HB3 H 1.676 0.007 1 898 89 89 PRO HG2 H 1.09 0.008 1 899 89 89 PRO HG3 H 0.6 0.008 1 900 89 89 PRO HD2 H 1.502 0.007 1 901 89 89 PRO HD3 H 2.747 0.01 1 902 89 89 PRO C C 172.759 0.1 1 903 89 89 PRO CA C 61.622 0.113 1 904 89 89 PRO CB C 30.645 0.105 1 905 89 89 PRO CG C 26.709 0.14 1 906 89 89 PRO CD C 49.855 0.054 1 907 90 90 SER H H 7.484 0.009 1 908 90 90 SER HA H 4.358 0.018 1 909 90 90 SER HB2 H 3.515 0.008 2 910 90 90 SER HB3 H 4.155 0.055 2 911 90 90 SER C C 169.532 0.1 1 912 90 90 SER CA C 61.266 0.031 1 913 90 90 SER CB C 63.875 0.04 1 914 90 90 SER N N 112.076 0.052 1 915 91 91 TYR H H 7.773 0.016 1 916 91 91 TYR HA H 4.706 0.016 1 917 91 91 TYR HB2 H 2.837 0.017 2 918 91 91 TYR HB3 H 3.003 0.018 2 919 91 91 TYR HD1 H 7.263 0.001 1 920 91 91 TYR HD2 H 7.263 0.001 1 921 91 91 TYR HE1 H 7.124 0.001 1 922 91 91 TYR HE2 H 7.124 0.001 1 923 91 91 TYR C C 170.574 0.1 1 924 91 91 TYR CA C 55.671 0.073 1 925 91 91 TYR CB C 39.79 0.08 1 926 91 91 TYR CD1 C 131.531 0.1 1 927 91 91 TYR CE1 C 123.007 0.1 1 928 91 91 TYR N N 120.37 0.12 1 929 92 92 GLY H H 8.703 0.016 1 930 92 92 GLY HA2 H 3.736 0.018 1 931 92 92 GLY HA3 H 3.832 0.016 1 932 92 92 GLY C C 171.972 0.1 1 933 92 92 GLY CA C 47.539 0.045 1 934 92 92 GLY N N 109.093 0.163 1 935 93 93 ALA H H 8.775 0.043 1 936 93 93 ALA HA H 4.444 0.012 1 937 93 93 ALA HB H 1.479 0.018 1 938 93 93 ALA C C 173.134 0.1 1 939 93 93 ALA CA C 51.508 0.082 1 940 93 93 ALA CB C 18.694 0.058 1 941 93 93 ALA N N 129.982 0.241 1 942 94 94 CYS H H 8.89 0.01 1 943 94 94 CYS HA H 4.234 0.021 1 944 94 94 CYS HB2 H 2.539 0.024 1 945 94 94 CYS HB3 H 2.539 0.024 1 946 94 94 CYS C C 169.228 0.1 1 947 94 94 CYS CA C 55.49 0.034 1 948 94 94 CYS CB C 40.862 0.04 1 949 94 94 CYS N N 123.163 0.103 1 950 95 95 ASN H H 8.198 0.019 1 951 95 95 ASN HA H 4.846 0.015 1 952 95 95 ASN HB2 H 2.688 0.022 1 953 95 95 ASN HB3 H 2.688 0.022 1 954 95 95 ASN C C 172.138 0.1 1 955 95 95 ASN CA C 52.903 0.037 1 956 95 95 ASN CB C 40.135 0.068 1 957 95 95 ASN N N 125.258 0.152 1 958 96 96 PHE H H 9.684 0.017 1 959 96 96 PHE HA H 5.033 0.019 1 960 96 96 PHE HB2 H 2.911 0.012 2 961 96 96 PHE HB3 H 3.266 0.031 2 962 96 96 PHE HD1 H 7.337 0.005 1 963 96 96 PHE HD2 H 7.337 0.005 1 964 96 96 PHE HE1 H 7.421 0.005 1 965 96 96 PHE HE2 H 7.421 0.005 1 966 96 96 PHE HZ H 7.801 0.013 1 967 96 96 PHE CA C 54.552 0.054 1 968 96 96 PHE CB C 39.012 0.155 1 969 96 96 PHE CD1 C 128.29 0.155 1 970 96 96 PHE CE1 C 129.853 0.155 1 971 96 96 PHE CZ C 127.387 0.155 1 972 96 96 PHE N N 128.692 0.266 1 973 97 97 PRO HA H 4.558 0.02 1 974 97 97 PRO HB2 H 1.894 0.019 1 975 97 97 PRO HB3 H 2.453 0.019 1 976 97 97 PRO HG2 H 1.949 0.002 2 977 97 97 PRO HG3 H 2.109 0.005 2 978 97 97 PRO HD2 H 3.707 0.011 2 979 97 97 PRO HD3 H 4.361 0.011 2 980 97 97 PRO C C 172.885 0.1 1 981 97 97 PRO CA C 63.351 0.048 1 982 97 97 PRO CB C 32.832 0.047 1 983 97 97 PRO CG C 27.674 0.114 1 984 97 97 PRO CD C 51.267 0.112 1 985 98 98 SER H H 8.389 0.018 1 986 98 98 SER HA H 4.302 0.021 1 987 98 98 SER HB2 H 3.234 0.022 2 988 98 98 SER HB3 H 3.373 0.016 2 989 98 98 SER C C 171.917 0.1 1 990 98 98 SER CA C 57.078 0.042 1 991 98 98 SER CB C 64.659 0.033 1 992 98 98 SER N N 113.59 0.067 1 993 99 99 GLY H H 8.039 0.014 1 994 99 99 GLY HA2 H 3.397 0.001 2 995 99 99 GLY HA3 H 3.942 0.019 2 996 99 99 GLY C C 170.627 0.1 1 997 99 99 GLY CA C 45.249 0.03 1 998 99 99 GLY N N 111.301 0.143 1 999 100 100 SER H H 8.178 0.012 1 1000 100 100 SER HA H 4.434 0.01 1 1001 100 100 SER HB2 H 3.774 0.028 1 1002 100 100 SER HB3 H 3.774 0.028 1 1003 100 100 SER C C 170.655 0.1 1 1004 100 100 SER CA C 58.09 0.061 1 1005 100 100 SER CB C 64.135 0.145 1 1006 100 100 SER N N 114.866 0.034 1 1007 101 101 ASN H H 8.09 0.004 1 1008 101 101 ASN HA H 4.477 0.001 1 1009 101 101 ASN HB2 H 2.666 0.036 2 1010 101 101 ASN HB3 H 2.789 0.011 2 1011 101 101 ASN HD21 H 6.867 0.01 2 1012 101 101 ASN HD22 H 7.545 0.01 2 1013 101 101 ASN CA C 54.941 0.018 1 1014 101 101 ASN CB C 40.305 0.053 1 1015 101 101 ASN N N 125.673 0.093 1 1016 101 101 ASN ND2 N 112.5 0.1 1 stop_ save_