data_30293 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Ydj1 J-domain, a cytosolic Hsp40 from Saccharomyces cerevisiae ; _BMRB_accession_number 30293 _BMRB_flat_file_name bmr30293.str _Entry_type original _Submission_date 2017-05-12 _Accession_date 2017-05-12 _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 Ciesielski S. J. . 2 Tonelli M. . . 3 Lee W. . . 4 Cornilescu G. . . 5 Markley J. L. . 6 Schilke B. A. . 7 Ziegelhoffer T. . . 8 Craig E. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 457 "13C chemical shifts" 340 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-20 update BMRB 'update entry citation' 2017-10-23 original author 'original release' stop_ _Original_release_date 2017-05-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Broadening the functionality of a J-protein/Hsp70 molecular chaperone system. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29084221 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schilke Brenda A. . 2 Ciesielski Szymon J. . 3 Ziegelhoffer Thomas . . 4 Kamiya Erina . . 5 Tonelli Marco . . 6 Lee Woonghee . . 7 Cornilescu Gabriel . . 8 Hines Justin K. . 9 Markley John L. . 10 Craig Elizabeth A. . stop_ _Journal_abbreviation 'PLoS Genet.' _Journal_name_full 'PLoS genetics' _Journal_volume 13 _Journal_issue 10 _Journal_ISSN 1553-7404 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e1007084 _Page_last e1007084 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Yeast dnaJ protein 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 8521.567 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 75 _Mol_residue_sequence ; GEFGSMVKETKFYDILGVPV TATDVEIKKAYRKCALKYHP DKNPSEEAAEKFKEASAAYE ILSDPEKRDIYDQFG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLU 3 PHE 4 GLY 5 SER 6 MET 7 VAL 8 LYS 9 GLU 10 THR 11 LYS 12 PHE 13 TYR 14 ASP 15 ILE 16 LEU 17 GLY 18 VAL 19 PRO 20 VAL 21 THR 22 ALA 23 THR 24 ASP 25 VAL 26 GLU 27 ILE 28 LYS 29 LYS 30 ALA 31 TYR 32 ARG 33 LYS 34 CYS 35 ALA 36 LEU 37 LYS 38 TYR 39 HIS 40 PRO 41 ASP 42 LYS 43 ASN 44 PRO 45 SER 46 GLU 47 GLU 48 ALA 49 ALA 50 GLU 51 LYS 52 PHE 53 LYS 54 GLU 55 ALA 56 SER 57 ALA 58 ALA 59 TYR 60 GLU 61 ILE 62 LEU 63 SER 64 ASP 65 PRO 66 GLU 67 LYS 68 ARG 69 ASP 70 ILE 71 TYR 72 ASP 73 GLN 74 PHE 75 GLY 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 "Baker's yeast" 559292 Eukaryota Fungi Saccharomyces cerevisiae 'ATCC 204508 / S288c' 'YDJ1, MAS5, YNL064C, N2418, YNL2418C' 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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 3.5 mg/mL '[U-15N; U-13C]' NaCl 150 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 4.0 mg/mL '[U-15N; U-13C]' NaCl 150 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 5.5 mg/mL [U-15N] NaCl 150 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type 'gel solid' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 5.5 mg/mL [U-15N] NaCl 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name APES _Version . loop_ _Vendor _Address _Electronic_address 'Shin, Lee and Lee' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name AUDANA _Version . loop_ _Vendor _Address _Electronic_address 'Lee, Petit, Cornilescu, Stark and Markley' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRFAM-SPARKY _Version 1.41 loop_ _Vendor _Address _Electronic_address 'Lee, Tonelli and Markley' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_5 _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name PINE-SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'Lee, Westler, Bahrami, Eghbalnia and Markley' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_7 _Saveframe_category software _Name PONDEROSA-C/S _Version . loop_ _Vendor _Address _Electronic_address 'Lee, Stark and Markley' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_8 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_9 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_10 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 900 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VXRS _Field_strength 800 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VXRS _Field_strength 600 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _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-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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_4 save_ save_2D_1H-15N_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_4 save_ save_3D_CBCA(CO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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' 150 . mM pH 7.5 . pH pressure 1 . atm temperature 279 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 7.5 . pH pressure 1 . atm temperature 283 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 na 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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D HCCH-TOCSY' '3D HBHA(CO)NH' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY aliphatic' '3D H(CCO)NH' '3D C(CO)NH' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY HA2 H 3.762 0.00 . 2 1 1 GLY HA3 H 3.762 0.00 . 3 1 1 GLY CA C 43.475 0.00 . 4 2 2 GLU HA H 4.187 0.00 . 5 2 2 GLU HB2 H 1.831 0.01 . 6 2 2 GLU HB3 H 1.753 0.01 . 7 2 2 GLU HG2 H 2.058 0.00 . 8 2 2 GLU HG3 H 1.966 0.00 . 9 2 2 GLU C C 176.446 0.00 . 10 2 2 GLU CA C 56.578 0.03 . 11 2 2 GLU CB C 30.376 0.02 . 12 2 2 GLU CG C 35.879 0.04 . 13 3 3 PHE H H 8.635 0.00 . 14 3 3 PHE HA H 4.582 0.00 . 15 3 3 PHE HB2 H 3.165 0.01 . 16 3 3 PHE HB3 H 2.990 0.01 . 17 3 3 PHE HD1 H 7.223 0.00 . 18 3 3 PHE HD2 H 7.223 0.00 . 19 3 3 PHE HE1 H 7.313 0.00 . 20 3 3 PHE HE2 H 7.313 0.00 . 21 3 3 PHE HZ H 7.254 0.00 . 22 3 3 PHE C C 176.478 0.00 . 23 3 3 PHE CA C 58.104 0.03 . 24 3 3 PHE CB C 39.221 0.04 . 25 3 3 PHE CD1 C 131.731 0.00 . 26 3 3 PHE CD2 C 131.731 0.00 . 27 3 3 PHE CE1 C 131.440 0.00 . 28 3 3 PHE CE2 C 131.440 0.00 . 29 3 3 PHE CZ C 129.786 0.00 . 30 3 3 PHE N N 121.144 0.01 . 31 4 4 GLY H H 8.385 0.00 . 32 4 4 GLY HA2 H 3.935 0.00 . 33 4 4 GLY HA3 H 3.768 0.00 . 34 4 4 GLY C C 174.077 0.00 . 35 4 4 GLY CA C 45.322 0.03 . 36 4 4 GLY N N 111.236 0.02 . 37 5 5 SER H H 8.178 0.00 . 38 5 5 SER HA H 4.373 0.00 . 39 5 5 SER HB2 H 3.809 0.00 . 40 5 5 SER HB3 H 3.809 0.00 . 41 5 5 SER C C 174.466 0.00 . 42 5 5 SER CA C 58.355 0.03 . 43 5 5 SER CB C 63.834 0.07 . 44 5 5 SER N N 115.685 0.01 . 45 6 6 MET H H 8.470 0.00 . 46 6 6 MET HA H 4.462 0.00 . 47 6 6 MET HB2 H 2.028 0.01 . 48 6 6 MET HB3 H 1.955 0.01 . 49 6 6 MET HG2 H 2.546 0.00 . 50 6 6 MET HG3 H 2.477 0.00 . 51 6 6 MET HE H 2.026 0.00 . 52 6 6 MET C C 175.854 0.00 . 53 6 6 MET CA C 55.512 0.07 . 54 6 6 MET CB C 32.780 0.06 . 55 6 6 MET CG C 31.958 0.06 . 56 6 6 MET CE C 16.856 0.00 . 57 6 6 MET N N 122.544 0.01 . 58 7 7 VAL H H 7.979 0.00 . 59 7 7 VAL HA H 4.228 0.00 . 60 7 7 VAL HB H 2.179 0.00 . 61 7 7 VAL HG1 H 0.855 0.00 . 62 7 7 VAL HG2 H 0.760 0.00 . 63 7 7 VAL C C 175.694 0.00 . 64 7 7 VAL CA C 61.463 0.05 . 65 7 7 VAL CB C 32.972 0.04 . 66 7 7 VAL CG1 C 21.578 0.04 . 67 7 7 VAL CG2 C 20.453 0.04 . 68 7 7 VAL N N 119.922 0.03 . 69 8 8 LYS H H 8.446 0.00 . 70 8 8 LYS HA H 4.036 0.00 . 71 8 8 LYS HB2 H 1.560 0.01 . 72 8 8 LYS HB3 H 1.560 0.01 . 73 8 8 LYS HG2 H 1.262 0.01 . 74 8 8 LYS HG3 H 1.262 0.01 . 75 8 8 LYS HD2 H 1.577 0.00 . 76 8 8 LYS HD3 H 1.476 0.00 . 77 8 8 LYS HE2 H 2.909 0.00 . 78 8 8 LYS HE3 H 2.909 0.00 . 79 8 8 LYS C C 176.558 0.00 . 80 8 8 LYS CA C 57.571 0.06 . 81 8 8 LYS CB C 32.865 0.05 . 82 8 8 LYS CG C 24.615 0.04 . 83 8 8 LYS CD C 28.789 0.04 . 84 8 8 LYS CE C 42.218 0.06 . 85 8 8 LYS N N 126.980 0.02 . 86 9 9 GLU H H 9.109 0.00 . 87 9 9 GLU HA H 4.520 0.01 . 88 9 9 GLU HB2 H 1.979 0.01 . 89 9 9 GLU HB3 H 1.796 0.01 . 90 9 9 GLU HG2 H 2.271 0.00 . 91 9 9 GLU HG3 H 2.193 0.02 . 92 9 9 GLU C C 175.416 0.00 . 93 9 9 GLU CA C 55.428 0.04 . 94 9 9 GLU CB C 31.743 0.03 . 95 9 9 GLU CG C 36.304 0.00 . 96 9 9 GLU N N 121.585 0.02 . 97 10 10 THR H H 8.410 0.01 . 98 10 10 THR HA H 4.616 0.00 . 99 10 10 THR HB H 4.677 0.00 . 100 10 10 THR HG2 H 1.091 0.00 . 101 10 10 THR C C 176.569 0.00 . 102 10 10 THR CA C 62.353 0.05 . 103 10 10 THR CB C 69.052 0.06 . 104 10 10 THR CG2 C 21.538 0.04 . 105 10 10 THR N N 111.377 0.03 . 106 11 11 LYS H H 7.947 0.00 . 107 11 11 LYS HA H 4.172 0.01 . 108 11 11 LYS HB2 H 1.953 0.01 . 109 11 11 LYS HB3 H 1.711 0.00 . 110 11 11 LYS HG2 H 1.468 0.01 . 111 11 11 LYS HG3 H 1.270 0.00 . 112 11 11 LYS HD2 H 1.681 0.00 . 113 11 11 LYS HD3 H 1.631 0.00 . 114 11 11 LYS HE2 H 2.889 0.00 . 115 11 11 LYS HE3 H 2.830 0.00 . 116 11 11 LYS C C 177.712 0.00 . 117 11 11 LYS CA C 60.375 0.07 . 118 11 11 LYS CB C 32.690 0.04 . 119 11 11 LYS CG C 24.537 0.04 . 120 11 11 LYS CD C 29.058 0.04 . 121 11 11 LYS CE C 42.015 0.03 . 122 11 11 LYS N N 123.475 0.03 . 123 12 12 PHE H H 8.220 0.00 . 124 12 12 PHE HA H 4.497 0.00 . 125 12 12 PHE HB2 H 2.680 0.00 . 126 12 12 PHE HB3 H 2.282 0.00 . 127 12 12 PHE HD1 H 6.250 0.00 . 128 12 12 PHE HD2 H 6.250 0.00 . 129 12 12 PHE HE1 H 7.152 0.00 . 130 12 12 PHE HE2 H 7.152 0.00 . 131 12 12 PHE HZ H 7.147 0.00 . 132 12 12 PHE C C 177.184 0.00 . 133 12 12 PHE CA C 58.236 0.03 . 134 12 12 PHE CB C 37.105 0.03 . 135 12 12 PHE CD1 C 128.623 0.00 . 136 12 12 PHE CD2 C 128.623 0.00 . 137 12 12 PHE CE1 C 131.804 0.00 . 138 12 12 PHE CE2 C 131.804 0.00 . 139 12 12 PHE CZ C 129.445 0.00 . 140 12 12 PHE N N 115.299 0.03 . 141 13 13 TYR H H 7.270 0.00 . 142 13 13 TYR HA H 3.895 0.00 . 143 13 13 TYR HB2 H 3.559 0.00 . 144 13 13 TYR HB3 H 2.978 0.00 . 145 13 13 TYR HD1 H 7.048 0.00 . 146 13 13 TYR HD2 H 7.048 0.00 . 147 13 13 TYR C C 178.298 0.00 . 148 13 13 TYR CA C 61.896 0.05 . 149 13 13 TYR CB C 36.345 0.06 . 150 13 13 TYR CD1 C 133.635 0.00 . 151 13 13 TYR CD2 C 133.635 0.00 . 152 13 13 TYR N N 116.553 0.03 . 153 14 14 ASP H H 8.338 0.00 . 154 14 14 ASP HA H 4.390 0.00 . 155 14 14 ASP HB2 H 2.900 0.00 . 156 14 14 ASP HB3 H 2.746 0.00 . 157 14 14 ASP C C 180.055 0.00 . 158 14 14 ASP CA C 57.178 0.02 . 159 14 14 ASP CB C 39.934 0.04 . 160 14 14 ASP N N 120.285 0.02 . 161 15 15 ILE H H 8.506 0.00 . 162 15 15 ILE HA H 3.793 0.00 . 163 15 15 ILE HB H 1.944 0.00 . 164 15 15 ILE HG12 H 1.058 0.14 . 165 15 15 ILE HG13 H 1.342 0.45 . 166 15 15 ILE HG2 H 0.909 0.00 . 167 15 15 ILE HD1 H 0.907 0.01 . 168 15 15 ILE C C 177.595 0.00 . 169 15 15 ILE CA C 64.548 0.03 . 170 15 15 ILE CB C 38.141 0.08 . 171 15 15 ILE CG1 C 29.497 0.04 . 172 15 15 ILE CG2 C 17.615 0.04 . 173 15 15 ILE CD1 C 14.548 0.04 . 174 15 15 ILE N N 121.068 0.02 . 175 16 16 LEU H H 6.955 0.00 . 176 16 16 LEU HA H 4.396 0.00 . 177 16 16 LEU HB2 H 1.851 0.01 . 178 16 16 LEU HB3 H 1.586 0.00 . 179 16 16 LEU HG H 1.897 0.00 . 180 16 16 LEU HD1 H 1.085 0.00 . 181 16 16 LEU HD2 H 0.911 0.00 . 182 16 16 LEU C C 176.050 0.00 . 183 16 16 LEU CA C 55.251 0.01 . 184 16 16 LEU CB C 42.455 0.03 . 185 16 16 LEU CG C 26.974 0.07 . 186 16 16 LEU CD1 C 23.237 0.02 . 187 16 16 LEU CD2 C 26.997 0.04 . 188 16 16 LEU N N 116.299 0.01 . 189 17 17 GLY H H 8.130 0.00 . 190 17 17 GLY HA2 H 3.954 0.00 . 191 17 17 GLY HA3 H 3.954 0.00 . 192 17 17 GLY C C 175.187 0.00 . 193 17 17 GLY CA C 46.513 0.03 . 194 17 17 GLY N N 109.104 0.01 . 195 18 18 VAL H H 7.872 0.00 . 196 18 18 VAL HA H 4.966 0.00 . 197 18 18 VAL HB H 2.261 0.00 . 198 18 18 VAL HG1 H 0.832 0.00 . 199 18 18 VAL HG2 H 1.022 0.00 . 200 18 18 VAL CA C 56.902 0.03 . 201 18 18 VAL CB C 33.088 0.03 . 202 18 18 VAL CG1 C 22.903 0.00 . 203 18 18 VAL CG2 C 19.050 0.00 . 204 18 18 VAL N N 111.745 0.02 . 205 19 19 PRO HA H 4.588 0.00 . 206 19 19 PRO HB2 H 2.309 0.00 . 207 19 19 PRO HB3 H 1.798 0.00 . 208 19 19 PRO HG2 H 1.985 0.01 . 209 19 19 PRO HG3 H 1.804 0.00 . 210 19 19 PRO HD2 H 3.724 0.01 . 211 19 19 PRO HD3 H 3.679 0.00 . 212 19 19 PRO C C 177.263 0.00 . 213 19 19 PRO CA C 61.597 0.05 . 214 19 19 PRO CB C 32.997 0.06 . 215 19 19 PRO CG C 27.406 0.04 . 216 19 19 PRO CD C 50.301 0.05 . 217 20 20 VAL H H 8.214 0.00 . 218 20 20 VAL HA H 2.497 0.00 . 219 20 20 VAL HB H 1.683 0.00 . 220 20 20 VAL HG1 H 0.719 0.00 . 221 20 20 VAL HG2 H 0.742 0.00 . 222 20 20 VAL C C 176.017 0.00 . 223 20 20 VAL CA C 63.035 0.03 . 224 20 20 VAL CB C 30.731 0.04 . 225 20 20 VAL CG1 C 21.254 0.03 . 226 20 20 VAL CG2 C 19.663 0.04 . 227 20 20 VAL N N 113.275 0.01 . 228 21 21 THR H H 6.686 0.00 . 229 21 21 THR HA H 4.115 0.00 . 230 21 21 THR HB H 4.580 0.00 . 231 21 21 THR HG2 H 1.062 0.00 . 232 21 21 THR C C 174.659 0.00 . 233 21 21 THR CA C 59.963 0.05 . 234 21 21 THR CB C 68.256 0.06 . 235 21 21 THR CG2 C 21.880 0.02 . 236 21 21 THR N N 104.149 0.02 . 237 22 22 ALA H H 7.540 0.00 . 238 22 22 ALA HA H 4.399 0.00 . 239 22 22 ALA HB H 1.567 0.00 . 240 22 22 ALA C C 178.129 0.00 . 241 22 22 ALA CA C 52.639 0.03 . 242 22 22 ALA CB C 19.938 0.03 . 243 22 22 ALA N N 124.492 0.01 . 244 23 23 THR H H 8.954 0.00 . 245 23 23 THR HA H 4.586 0.00 . 246 23 23 THR HB H 4.801 0.00 . 247 23 23 THR HG2 H 1.413 0.00 . 248 23 23 THR C C 175.140 0.00 . 249 23 23 THR CA C 60.551 0.06 . 250 23 23 THR CB C 71.588 0.07 . 251 23 23 THR CG2 C 22.006 0.02 . 252 23 23 THR N N 112.561 0.01 . 253 24 24 ASP H H 9.009 0.00 . 254 24 24 ASP HA H 4.260 0.00 . 255 24 24 ASP HB2 H 2.812 0.00 . 256 24 24 ASP HB3 H 2.721 0.00 . 257 24 24 ASP C C 179.074 0.00 . 258 24 24 ASP CA C 57.896 0.03 . 259 24 24 ASP CB C 40.120 0.02 . 260 24 24 ASP N N 120.641 0.02 . 261 25 25 VAL H H 8.249 0.00 . 262 25 25 VAL HA H 3.748 0.00 . 263 25 25 VAL HB H 2.035 0.00 . 264 25 25 VAL HG1 H 1.112 0.00 . 265 25 25 VAL HG2 H 0.996 0.00 . 266 25 25 VAL C C 178.456 0.00 . 267 25 25 VAL CA C 66.181 0.04 . 268 25 25 VAL CB C 32.379 0.04 . 269 25 25 VAL CG1 C 22.401 0.02 . 270 25 25 VAL CG2 C 21.175 0.04 . 271 25 25 VAL N N 120.366 0.02 . 272 26 26 GLU H H 7.721 0.00 . 273 26 26 GLU HA H 3.965 0.00 . 274 26 26 GLU HB2 H 2.523 0.01 . 275 26 26 GLU HB3 H 1.996 0.00 . 276 26 26 GLU HG2 H 2.423 0.01 . 277 26 26 GLU HG3 H 2.324 0.00 . 278 26 26 GLU C C 180.430 0.00 . 279 26 26 GLU CA C 59.505 0.03 . 280 26 26 GLU CB C 29.974 0.04 . 281 26 26 GLU CG C 37.683 0.04 . 282 26 26 GLU N N 121.606 0.01 . 283 27 27 ILE H H 8.542 0.00 . 284 27 27 ILE HA H 3.629 0.00 . 285 27 27 ILE HB H 2.045 0.01 . 286 27 27 ILE HG12 H 0.927 0.01 . 287 27 27 ILE HG13 H 0.879 0.02 . 288 27 27 ILE HG2 H 0.810 0.00 . 289 27 27 ILE HD1 H 0.808 0.00 . 290 27 27 ILE C C 176.990 0.00 . 291 27 27 ILE CA C 66.313 0.08 . 292 27 27 ILE CB C 38.228 0.06 . 293 27 27 ILE CG1 C 31.451 0.05 . 294 27 27 ILE CG2 C 17.229 0.05 . 295 27 27 ILE CD1 C 13.651 0.07 . 296 27 27 ILE N N 122.799 0.02 . 297 28 28 LYS H H 8.174 0.00 . 298 28 28 LYS HA H 4.207 0.00 . 299 28 28 LYS HB2 H 2.083 0.00 . 300 28 28 LYS HB3 H 2.083 0.00 . 301 28 28 LYS HG2 H 1.696 0.00 . 302 28 28 LYS HG3 H 1.696 0.00 . 303 28 28 LYS HD2 H 1.786 0.00 . 304 28 28 LYS HD3 H 1.786 0.00 . 305 28 28 LYS HE2 H 3.018 0.00 . 306 28 28 LYS HE3 H 3.018 0.00 . 307 28 28 LYS C C 179.216 0.00 . 308 28 28 LYS CA C 61.001 0.05 . 309 28 28 LYS CB C 32.536 0.04 . 310 28 28 LYS CG C 26.013 0.03 . 311 28 28 LYS CD C 29.721 0.06 . 312 28 28 LYS CE C 42.242 0.06 . 313 28 28 LYS N N 120.414 0.03 . 314 29 29 LYS H H 8.321 0.00 . 315 29 29 LYS HA H 3.968 0.00 . 316 29 29 LYS HB2 H 1.889 0.00 . 317 29 29 LYS HB3 H 1.889 0.00 . 318 29 29 LYS HG2 H 1.676 0.00 . 319 29 29 LYS HG3 H 1.419 0.01 . 320 29 29 LYS HD2 H 1.687 0.01 . 321 29 29 LYS HD3 H 1.687 0.01 . 322 29 29 LYS HE2 H 2.930 0.00 . 323 29 29 LYS HE3 H 2.930 0.00 . 324 29 29 LYS C C 179.274 0.00 . 325 29 29 LYS CA C 59.943 0.02 . 326 29 29 LYS CB C 32.845 0.04 . 327 29 29 LYS CG C 25.687 0.03 . 328 29 29 LYS CD C 29.669 0.12 . 329 29 29 LYS CE C 42.019 0.07 . 330 29 29 LYS N N 119.268 0.02 . 331 30 30 ALA H H 8.148 0.00 . 332 30 30 ALA HA H 4.210 0.01 . 333 30 30 ALA HB H 1.712 0.00 . 334 30 30 ALA C C 181.062 0.00 . 335 30 30 ALA CA C 55.103 0.03 . 336 30 30 ALA CB C 19.405 0.02 . 337 30 30 ALA N N 122.654 0.01 . 338 31 31 TYR H H 8.664 0.00 . 339 31 31 TYR HA H 4.119 0.01 . 340 31 31 TYR HB2 H 2.808 0.00 . 341 31 31 TYR HB3 H 2.503 0.00 . 342 31 31 TYR HD1 H 6.367 0.00 . 343 31 31 TYR HD2 H 6.367 0.00 . 344 31 31 TYR HE1 H 6.273 0.00 . 345 31 31 TYR HE2 H 6.273 0.00 . 346 31 31 TYR C C 176.636 0.00 . 347 31 31 TYR CA C 61.572 0.04 . 348 31 31 TYR CB C 38.713 0.03 . 349 31 31 TYR CD1 C 132.302 0.00 . 350 31 31 TYR CD2 C 132.302 0.00 . 351 31 31 TYR CE1 C 116.801 0.00 . 352 31 31 TYR CE2 C 116.801 0.00 . 353 31 31 TYR N N 119.709 0.03 . 354 32 32 ARG H H 8.138 0.00 . 355 32 32 ARG HA H 3.598 0.00 . 356 32 32 ARG HB2 H 1.875 0.00 . 357 32 32 ARG HB3 H 1.875 0.00 . 358 32 32 ARG HG2 H 1.760 0.00 . 359 32 32 ARG HG3 H 1.607 0.00 . 360 32 32 ARG HD2 H 3.146 0.00 . 361 32 32 ARG HD3 H 3.146 0.00 . 362 32 32 ARG C C 178.713 0.00 . 363 32 32 ARG CA C 59.301 0.05 . 364 32 32 ARG CB C 29.077 0.02 . 365 32 32 ARG CG C 27.260 0.04 . 366 32 32 ARG CD C 43.255 0.04 . 367 32 32 ARG N N 118.944 0.01 . 368 33 33 LYS H H 7.595 0.00 . 369 33 33 LYS HA H 3.940 0.00 . 370 33 33 LYS HB2 H 1.964 0.00 . 371 33 33 LYS HB3 H 1.964 0.00 . 372 33 33 LYS HG2 H 1.611 0.00 . 373 33 33 LYS HG3 H 1.351 0.00 . 374 33 33 LYS HD2 H 1.696 0.00 . 375 33 33 LYS HD3 H 1.696 0.00 . 376 33 33 LYS HE2 H 2.955 0.00 . 377 33 33 LYS HE3 H 2.955 0.00 . 378 33 33 LYS C C 179.481 0.00 . 379 33 33 LYS CA C 59.913 0.03 . 380 33 33 LYS CB C 32.312 0.03 . 381 33 33 LYS CG C 25.251 0.04 . 382 33 33 LYS CD C 29.596 0.02 . 383 33 33 LYS CE C 42.133 0.00 . 384 33 33 LYS N N 117.947 0.02 . 385 34 34 CYS H H 7.783 0.00 . 386 34 34 CYS HA H 3.968 0.00 . 387 34 34 CYS HB2 H 3.185 0.00 . 388 34 34 CYS HB3 H 2.721 0.00 . 389 34 34 CYS C C 175.932 0.00 . 390 34 34 CYS CA C 63.468 0.04 . 391 34 34 CYS CB C 26.747 0.04 . 392 34 34 CYS N N 119.270 0.02 . 393 35 35 ALA H H 8.579 0.00 . 394 35 35 ALA HA H 3.751 0.00 . 395 35 35 ALA HB H 1.054 0.00 . 396 35 35 ALA C C 179.357 0.00 . 397 35 35 ALA CA C 54.913 0.06 . 398 35 35 ALA CB C 17.390 0.03 . 399 35 35 ALA N N 121.895 0.02 . 400 36 36 LEU H H 7.560 0.00 . 401 36 36 LEU HA H 4.021 0.00 . 402 36 36 LEU HB2 H 1.670 0.01 . 403 36 36 LEU HB3 H 1.487 0.01 . 404 36 36 LEU HG H 1.652 0.01 . 405 36 36 LEU HD1 H 0.808 0.00 . 406 36 36 LEU HD2 H 0.797 0.01 . 407 36 36 LEU C C 178.540 0.00 . 408 36 36 LEU CA C 57.309 0.04 . 409 36 36 LEU CB C 42.166 0.03 . 410 36 36 LEU CG C 26.944 0.06 . 411 36 36 LEU CD1 C 24.829 0.05 . 412 36 36 LEU CD2 C 23.605 0.04 . 413 36 36 LEU N N 116.083 0.02 . 414 37 37 LYS H H 7.257 0.00 . 415 37 37 LYS HA H 3.903 0.00 . 416 37 37 LYS HB2 H 1.352 0.01 . 417 37 37 LYS HB3 H 1.171 0.00 . 418 37 37 LYS HG2 H 1.008 0.00 . 419 37 37 LYS HG3 H 0.677 0.00 . 420 37 37 LYS HD2 H 1.405 0.00 . 421 37 37 LYS HD3 H 1.328 0.00 . 422 37 37 LYS HE2 H 2.781 0.00 . 423 37 37 LYS HE3 H 2.781 0.00 . 424 37 37 LYS C C 177.985 0.00 . 425 37 37 LYS CA C 58.369 0.03 . 426 37 37 LYS CB C 33.094 0.03 . 427 37 37 LYS CG C 24.585 0.04 . 428 37 37 LYS CD C 29.710 0.06 . 429 37 37 LYS CE C 42.037 0.03 . 430 37 37 LYS N N 117.051 0.01 . 431 38 38 TYR H H 7.687 0.00 . 432 38 38 TYR HA H 4.794 0.00 . 433 38 38 TYR HB2 H 3.839 0.01 . 434 38 38 TYR HB3 H 2.463 0.00 . 435 38 38 TYR HD1 H 6.966 0.00 . 436 38 38 TYR HD2 H 6.966 0.00 . 437 38 38 TYR HE1 H 6.784 0.00 . 438 38 38 TYR HE2 H 6.784 0.00 . 439 38 38 TYR C C 172.971 0.00 . 440 38 38 TYR CA C 56.186 0.04 . 441 38 38 TYR CB C 39.439 0.04 . 442 38 38 TYR CD1 C 132.726 0.00 . 443 38 38 TYR CD2 C 132.726 0.00 . 444 38 38 TYR CE1 C 117.780 0.00 . 445 38 38 TYR CE2 C 117.780 0.00 . 446 38 38 TYR N N 114.244 0.02 . 447 39 39 HIS H H 7.389 0.00 . 448 39 39 HIS HA H 3.692 0.00 . 449 39 39 HIS HB2 H 3.383 0.00 . 450 39 39 HIS HB3 H 2.664 0.00 . 451 39 39 HIS HD2 H 7.015 0.00 . 452 39 39 HIS HE1 H 7.644 0.00 . 453 39 39 HIS CA C 56.603 0.03 . 454 39 39 HIS CB C 31.507 0.09 . 455 39 39 HIS CD2 C 118.224 0.00 . 456 39 39 HIS CE1 C 139.020 0.00 . 457 39 39 HIS N N 121.636 0.04 . 458 40 40 PRO HA H 4.269 0.00 . 459 40 40 PRO HB2 H 2.124 0.00 . 460 40 40 PRO HB3 H 1.822 0.00 . 461 40 40 PRO HG2 H 1.667 0.00 . 462 40 40 PRO HG3 H 1.512 0.00 . 463 40 40 PRO HD2 H 2.842 0.00 . 464 40 40 PRO HD3 H 1.880 0.00 . 465 40 40 PRO CA C 64.638 0.00 . 466 40 40 PRO CB C 31.334 0.01 . 467 40 40 PRO CG C 27.196 0.00 . 468 40 40 PRO CD C 50.015 0.00 . 469 41 41 ASP HA H 4.485 0.00 . 470 41 41 ASP HB2 H 2.688 0.00 . 471 41 41 ASP HB3 H 2.688 0.00 . 472 41 41 ASP C C 177.370 0.00 . 473 41 41 ASP CA C 56.253 0.05 . 474 41 41 ASP CB C 40.182 0.01 . 475 42 42 LYS H H 8.006 0.00 . 476 42 42 LYS HA H 4.389 0.00 . 477 42 42 LYS HB2 H 1.853 0.01 . 478 42 42 LYS HB3 H 1.802 0.01 . 479 42 42 LYS HG2 H 1.431 0.00 . 480 42 42 LYS HG3 H 1.301 0.00 . 481 42 42 LYS HD2 H 1.604 0.00 . 482 42 42 LYS HD3 H 1.604 0.00 . 483 42 42 LYS HE2 H 2.845 0.01 . 484 42 42 LYS HE3 H 2.845 0.01 . 485 42 42 LYS C C 176.565 0.00 . 486 42 42 LYS CA C 55.418 0.02 . 487 42 42 LYS CB C 33.493 0.04 . 488 42 42 LYS CG C 24.468 0.03 . 489 42 42 LYS CD C 28.247 0.05 . 490 42 42 LYS CE C 42.202 0.02 . 491 42 42 LYS N N 117.926 0.01 . 492 43 43 ASN H H 8.090 0.00 . 493 43 43 ASN HA H 5.015 0.00 . 494 43 43 ASN HB2 H 2.856 0.00 . 495 43 43 ASN HB3 H 2.633 0.00 . 496 43 43 ASN HD21 H 7.851 0.00 . 497 43 43 ASN HD22 H 7.366 0.00 . 498 43 43 ASN CA C 50.174 0.02 . 499 43 43 ASN CB C 39.742 0.05 . 500 43 43 ASN N N 116.915 0.01 . 501 43 43 ASN ND2 N 113.293 0.00 . 502 44 44 PRO HA H 4.664 0.00 . 503 44 44 PRO HB2 H 2.227 0.00 . 504 44 44 PRO HB3 H 2.227 0.00 . 505 44 44 PRO HG2 H 2.005 0.00 . 506 44 44 PRO HG3 H 1.872 0.00 . 507 44 44 PRO HD2 H 3.830 0.00 . 508 44 44 PRO HD3 H 3.687 0.15 . 509 44 44 PRO C C 176.807 0.00 . 510 44 44 PRO CA C 63.523 0.06 . 511 44 44 PRO CB C 32.236 0.03 . 512 44 44 PRO CG C 26.119 0.05 . 513 44 44 PRO CD C 50.536 0.03 . 514 45 45 SER H H 8.055 0.00 . 515 45 45 SER HA H 4.422 0.00 . 516 45 45 SER HB2 H 4.420 0.00 . 517 45 45 SER HB3 H 4.135 0.00 . 518 45 45 SER C C 175.917 0.00 . 519 45 45 SER CA C 58.761 0.07 . 520 45 45 SER CB C 65.326 0.07 . 521 45 45 SER N N 117.222 0.01 . 522 46 46 GLU H H 9.325 0.00 . 523 46 46 GLU HA H 4.139 0.00 . 524 46 46 GLU HB2 H 2.061 0.00 . 525 46 46 GLU HB3 H 2.061 0.00 . 526 46 46 GLU HG2 H 2.421 0.00 . 527 46 46 GLU HG3 H 2.341 0.00 . 528 46 46 GLU C C 179.207 0.00 . 529 46 46 GLU CA C 59.580 0.04 . 530 46 46 GLU CB C 29.297 0.05 . 531 46 46 GLU CG C 36.712 0.04 . 532 46 46 GLU N N 124.744 0.02 . 533 47 47 GLU H H 8.811 0.00 . 534 47 47 GLU HA H 4.079 0.00 . 535 47 47 GLU HB2 H 2.094 0.01 . 536 47 47 GLU HB3 H 1.924 0.01 . 537 47 47 GLU HG2 H 2.246 0.00 . 538 47 47 GLU HG3 H 2.246 0.00 . 539 47 47 GLU C C 178.493 0.00 . 540 47 47 GLU CA C 59.450 0.03 . 541 47 47 GLU CB C 29.242 0.05 . 542 47 47 GLU CG C 36.459 0.02 . 543 47 47 GLU N N 120.057 0.02 . 544 48 48 ALA H H 7.909 0.00 . 545 48 48 ALA HA H 3.882 0.00 . 546 48 48 ALA HB H 1.558 0.00 . 547 48 48 ALA C C 178.430 0.00 . 548 48 48 ALA CA C 55.141 0.04 . 549 48 48 ALA CB C 17.847 0.03 . 550 48 48 ALA N N 122.253 0.01 . 551 49 49 ALA H H 7.660 0.00 . 552 49 49 ALA HA H 4.453 0.01 . 553 49 49 ALA HB H 1.490 0.00 . 554 49 49 ALA C C 181.557 0.00 . 555 49 49 ALA CA C 55.079 0.09 . 556 49 49 ALA CB C 17.511 0.04 . 557 49 49 ALA N N 120.387 0.01 . 558 50 50 GLU H H 7.984 0.00 . 559 50 50 GLU HA H 4.067 0.00 . 560 50 50 GLU HB2 H 2.106 0.00 . 561 50 50 GLU HB3 H 2.106 0.00 . 562 50 50 GLU HG2 H 2.348 0.00 . 563 50 50 GLU HG3 H 2.259 0.00 . 564 50 50 GLU C C 179.424 0.00 . 565 50 50 GLU CA C 59.234 0.04 . 566 50 50 GLU CB C 29.342 0.04 . 567 50 50 GLU CG C 35.926 0.05 . 568 50 50 GLU N N 120.066 0.06 . 569 51 51 LYS H H 7.932 0.00 . 570 51 51 LYS HA H 3.915 0.01 . 571 51 51 LYS HB2 H 1.161 0.01 . 572 51 51 LYS HB3 H 0.854 0.01 . 573 51 51 LYS HG2 H 1.243 0.00 . 574 51 51 LYS HG3 H 1.243 0.00 . 575 51 51 LYS HD2 H 1.460 0.01 . 576 51 51 LYS HD3 H 1.305 0.01 . 577 51 51 LYS HE2 H 2.895 0.01 . 578 51 51 LYS HE3 H 2.792 0.01 . 579 51 51 LYS C C 180.102 0.00 . 580 51 51 LYS CA C 58.472 0.04 . 581 51 51 LYS CB C 30.396 0.03 . 582 51 51 LYS CG C 25.096 0.06 . 583 51 51 LYS CD C 28.407 0.17 . 584 51 51 LYS CE C 42.196 0.02 . 585 51 51 LYS N N 120.184 0.01 . 586 52 52 PHE H H 9.147 0.01 . 587 52 52 PHE HA H 4.133 0.00 . 588 52 52 PHE HB2 H 3.354 0.00 . 589 52 52 PHE HB3 H 3.056 0.00 . 590 52 52 PHE HD1 H 7.136 0.00 . 591 52 52 PHE HD2 H 7.136 0.00 . 592 52 52 PHE HE1 H 7.218 0.00 . 593 52 52 PHE HE2 H 7.218 0.00 . 594 52 52 PHE HZ H 7.303 0.00 . 595 52 52 PHE C C 178.642 0.00 . 596 52 52 PHE CA C 61.434 0.03 . 597 52 52 PHE CB C 38.868 0.06 . 598 52 52 PHE CD1 C 131.083 0.00 . 599 52 52 PHE CD2 C 131.083 0.00 . 600 52 52 PHE CE1 C 131.339 0.00 . 601 52 52 PHE CE2 C 131.339 0.00 . 602 52 52 PHE CZ C 130.273 0.00 . 603 52 52 PHE N N 121.705 0.08 . 604 53 53 LYS H H 8.128 0.00 . 605 53 53 LYS HA H 3.947 0.00 . 606 53 53 LYS HB2 H 1.972 0.00 . 607 53 53 LYS HB3 H 1.972 0.00 . 608 53 53 LYS HG2 H 1.608 0.00 . 609 53 53 LYS HG3 H 1.400 0.00 . 610 53 53 LYS HD2 H 1.684 0.00 . 611 53 53 LYS HD3 H 1.684 0.00 . 612 53 53 LYS HE2 H 2.935 0.00 . 613 53 53 LYS HE3 H 2.935 0.00 . 614 53 53 LYS C C 179.434 0.00 . 615 53 53 LYS CA C 59.931 0.06 . 616 53 53 LYS CB C 32.381 0.05 . 617 53 53 LYS CG C 25.012 0.03 . 618 53 53 LYS CD C 29.670 0.00 . 619 53 53 LYS CE C 42.031 0.00 . 620 53 53 LYS N N 122.270 0.01 . 621 54 54 GLU H H 8.023 0.00 . 622 54 54 GLU HA H 4.106 0.00 . 623 54 54 GLU HB2 H 2.106 0.00 . 624 54 54 GLU HB3 H 2.106 0.00 . 625 54 54 GLU HG2 H 2.401 0.01 . 626 54 54 GLU HG3 H 2.238 0.00 . 627 54 54 GLU C C 178.807 0.00 . 628 54 54 GLU CA C 59.234 0.04 . 629 54 54 GLU CB C 30.094 0.07 . 630 54 54 GLU CG C 36.833 0.00 . 631 54 54 GLU N N 120.237 0.03 . 632 55 55 ALA H H 8.251 0.00 . 633 55 55 ALA HA H 4.019 0.01 . 634 55 55 ALA HB H 1.559 0.00 . 635 55 55 ALA C C 179.147 0.00 . 636 55 55 ALA CA C 55.120 0.04 . 637 55 55 ALA CB C 17.958 0.02 . 638 55 55 ALA N N 121.879 0.02 . 639 56 56 SER H H 8.329 0.00 . 640 56 56 SER HA H 3.985 0.00 . 641 56 56 SER HB2 H 3.844 0.01 . 642 56 56 SER HB3 H 3.754 0.02 . 643 56 56 SER C C 175.390 0.00 . 644 56 56 SER CA C 61.976 0.06 . 645 56 56 SER CB C 62.634 0.26 . 646 56 56 SER N N 114.004 0.03 . 647 57 57 ALA H H 7.871 0.00 . 648 57 57 ALA HA H 3.907 0.00 . 649 57 57 ALA HB H 1.325 0.00 . 650 57 57 ALA C C 179.478 0.00 . 651 57 57 ALA CA C 54.810 0.04 . 652 57 57 ALA CB C 17.735 0.03 . 653 57 57 ALA N N 125.375 0.02 . 654 58 58 ALA H H 7.400 0.00 . 655 58 58 ALA HA H 2.636 0.00 . 656 58 58 ALA HB H 1.263 0.00 . 657 58 58 ALA C C 178.710 0.00 . 658 58 58 ALA CA C 54.016 0.06 . 659 58 58 ALA CB C 18.485 0.03 . 660 58 58 ALA N N 119.311 0.01 . 661 59 59 TYR H H 8.266 0.00 . 662 59 59 TYR HA H 3.534 0.00 . 663 59 59 TYR HB2 H 2.483 0.00 . 664 59 59 TYR HB3 H 2.248 0.00 . 665 59 59 TYR HD1 H 6.400 0.00 . 666 59 59 TYR HD2 H 6.400 0.00 . 667 59 59 TYR HE1 H 6.536 0.00 . 668 59 59 TYR HE2 H 6.536 0.00 . 669 59 59 TYR C C 177.422 0.00 . 670 59 59 TYR CA C 61.344 0.03 . 671 59 59 TYR CB C 39.041 0.05 . 672 59 59 TYR CD1 C 132.234 0.00 . 673 59 59 TYR CD2 C 132.234 0.00 . 674 59 59 TYR CE1 C 118.155 0.00 . 675 59 59 TYR CE2 C 118.155 0.00 . 676 59 59 TYR N N 117.252 0.01 . 677 60 60 GLU H H 8.008 0.00 . 678 60 60 GLU HA H 3.343 0.00 . 679 60 60 GLU HB2 H 1.867 0.00 . 680 60 60 GLU HB3 H 1.867 0.00 . 681 60 60 GLU HG2 H 2.224 0.00 . 682 60 60 GLU HG3 H 2.101 0.00 . 683 60 60 GLU C C 176.835 0.00 . 684 60 60 GLU CA C 59.327 0.04 . 685 60 60 GLU CB C 29.113 0.04 . 686 60 60 GLU CG C 36.115 0.05 . 687 60 60 GLU N N 120.748 0.02 . 688 61 61 ILE H H 6.352 0.00 . 689 61 61 ILE HA H 3.721 0.00 . 690 61 61 ILE HB H 1.423 0.00 . 691 61 61 ILE HG12 H 1.289 0.00 . 692 61 61 ILE HG13 H 1.289 0.00 . 693 61 61 ILE HG2 H 0.554 0.00 . 694 61 61 ILE HD1 H 0.635 0.00 . 695 61 61 ILE C C 176.009 0.00 . 696 61 61 ILE CA C 61.306 0.04 . 697 61 61 ILE CB C 36.608 0.03 . 698 61 61 ILE CG1 C 27.694 0.05 . 699 61 61 ILE CG2 C 17.238 0.04 . 700 61 61 ILE CD1 C 10.550 0.04 . 701 61 61 ILE N N 115.311 0.01 . 702 62 62 LEU H H 7.740 0.00 . 703 62 62 LEU HA H 3.647 0.00 . 704 62 62 LEU HB2 H 1.315 0.00 . 705 62 62 LEU HB3 H 1.181 0.02 . 706 62 62 LEU HG H 1.419 0.01 . 707 62 62 LEU HD1 H 0.118 0.00 . 708 62 62 LEU HD2 H 0.319 0.01 . 709 62 62 LEU C C 177.278 0.00 . 710 62 62 LEU CA C 56.754 0.07 . 711 62 62 LEU CB C 42.196 0.06 . 712 62 62 LEU CG C 25.608 0.15 . 713 62 62 LEU CD1 C 25.325 0.13 . 714 62 62 LEU CD2 C 22.600 0.04 . 715 62 62 LEU N N 112.005 0.03 . 716 63 63 SER H H 7.786 0.00 . 717 63 63 SER HA H 3.938 0.00 . 718 63 63 SER HB2 H 3.526 0.00 . 719 63 63 SER HB3 H 2.706 0.00 . 720 63 63 SER C C 173.056 0.00 . 721 63 63 SER CA C 58.892 0.04 . 722 63 63 SER CB C 63.652 0.06 . 723 63 63 SER N N 108.547 0.02 . 724 64 64 ASP H H 7.018 0.00 . 725 64 64 ASP HA H 5.157 0.00 . 726 64 64 ASP HB2 H 2.893 0.00 . 727 64 64 ASP HB3 H 2.462 0.00 . 728 64 64 ASP CA C 50.117 0.03 . 729 64 64 ASP CB C 43.103 0.06 . 730 64 64 ASP N N 125.417 0.01 . 731 65 65 PRO HA H 4.132 0.00 . 732 65 65 PRO HB2 H 2.393 0.00 . 733 65 65 PRO HB3 H 2.018 0.01 . 734 65 65 PRO HG2 H 2.146 0.00 . 735 65 65 PRO HG3 H 2.056 0.00 . 736 65 65 PRO HD2 H 4.013 0.00 . 737 65 65 PRO HD3 H 3.818 0.01 . 738 65 65 PRO C C 179.003 0.00 . 739 65 65 PRO CA C 65.583 0.06 . 740 65 65 PRO CB C 32.410 0.05 . 741 65 65 PRO CG C 27.613 0.05 . 742 65 65 PRO CD C 50.745 0.06 . 743 66 66 GLU H H 7.869 0.00 . 744 66 66 GLU HA H 4.203 0.00 . 745 66 66 GLU HB2 H 2.090 0.01 . 746 66 66 GLU HB3 H 2.090 0.01 . 747 66 66 GLU HG2 H 2.361 0.00 . 748 66 66 GLU HG3 H 2.222 0.00 . 749 66 66 GLU C C 179.630 0.00 . 750 66 66 GLU CA C 59.225 0.04 . 751 66 66 GLU CB C 29.852 0.12 . 752 66 66 GLU CG C 36.937 0.06 . 753 66 66 GLU N N 116.191 0.02 . 754 67 67 LYS H H 7.886 0.00 . 755 67 67 LYS HA H 4.067 0.01 . 756 67 67 LYS HB2 H 2.382 0.00 . 757 67 67 LYS HB3 H 1.973 0.01 . 758 67 67 LYS HG2 H 1.532 0.01 . 759 67 67 LYS HG3 H 1.339 0.00 . 760 67 67 LYS HD2 H 1.655 0.04 . 761 67 67 LYS HD3 H 1.655 0.04 . 762 67 67 LYS HE2 H 2.904 0.00 . 763 67 67 LYS HE3 H 2.904 0.00 . 764 67 67 LYS C C 179.655 0.00 . 765 67 67 LYS CA C 59.521 0.06 . 766 67 67 LYS CB C 32.617 0.03 . 767 67 67 LYS CG C 26.441 0.01 . 768 67 67 LYS CD C 29.653 0.02 . 769 67 67 LYS CE C 42.257 0.00 . 770 67 67 LYS N N 120.337 0.03 . 771 68 68 ARG H H 9.450 0.01 . 772 68 68 ARG HA H 3.735 0.00 . 773 68 68 ARG HB2 H 2.105 0.01 . 774 68 68 ARG HB3 H 1.794 0.01 . 775 68 68 ARG HG2 H 1.924 0.05 . 776 68 68 ARG HG3 H 1.762 0.01 . 777 68 68 ARG HD2 H 3.428 0.00 . 778 68 68 ARG HD3 H 3.191 0.01 . 779 68 68 ARG C C 177.231 0.00 . 780 68 68 ARG CA C 60.293 0.04 . 781 68 68 ARG CB C 29.701 0.05 . 782 68 68 ARG CG C 26.586 0.01 . 783 68 68 ARG CD C 43.944 0.00 . 784 68 68 ARG N N 124.183 0.09 . 785 69 69 ASP H H 7.701 0.00 . 786 69 69 ASP HA H 4.463 0.00 . 787 69 69 ASP HB2 H 2.833 0.01 . 788 69 69 ASP HB3 H 2.710 0.00 . 789 69 69 ASP C C 179.019 0.00 . 790 69 69 ASP CA C 57.615 0.04 . 791 69 69 ASP CB C 40.861 0.07 . 792 69 69 ASP N N 117.871 0.03 . 793 70 70 ILE H H 7.407 0.00 . 794 70 70 ILE HA H 3.912 0.00 . 795 70 70 ILE HB H 2.066 0.00 . 796 70 70 ILE HG12 H 1.809 0.00 . 797 70 70 ILE HG13 H 1.349 0.00 . 798 70 70 ILE HG2 H 1.089 0.00 . 799 70 70 ILE HD1 H 0.908 0.00 . 800 70 70 ILE C C 178.408 0.00 . 801 70 70 ILE CA C 64.467 0.03 . 802 70 70 ILE CB C 38.208 0.05 . 803 70 70 ILE CG1 C 29.024 0.03 . 804 70 70 ILE CG2 C 17.672 0.04 . 805 70 70 ILE CD1 C 12.585 0.03 . 806 70 70 ILE N N 119.765 0.02 . 807 71 71 TYR H H 8.533 0.00 . 808 71 71 TYR HA H 4.374 0.00 . 809 71 71 TYR HB2 H 3.124 0.03 . 810 71 71 TYR HB3 H 3.100 0.00 . 811 71 71 TYR HD1 H 7.148 0.00 . 812 71 71 TYR HD2 H 7.148 0.00 . 813 71 71 TYR HE1 H 6.542 0.00 . 814 71 71 TYR HE2 H 6.542 0.00 . 815 71 71 TYR C C 179.082 0.00 . 816 71 71 TYR CA C 61.351 0.04 . 817 71 71 TYR CB C 38.577 0.05 . 818 71 71 TYR CD1 C 133.203 0.00 . 819 71 71 TYR CD2 C 133.203 0.00 . 820 71 71 TYR CE1 C 119.324 0.00 . 821 71 71 TYR CE2 C 119.324 0.00 . 822 71 71 TYR N N 123.534 0.04 . 823 72 72 ASP H H 9.189 0.01 . 824 72 72 ASP HA H 4.580 0.00 . 825 72 72 ASP HB2 H 2.834 0.01 . 826 72 72 ASP HB3 H 2.645 0.01 . 827 72 72 ASP C C 177.676 0.00 . 828 72 72 ASP CA C 56.568 0.05 . 829 72 72 ASP CB C 40.389 0.03 . 830 72 72 ASP N N 121.556 0.02 . 831 73 73 GLN H H 7.570 0.00 . 832 73 73 GLN HA H 3.948 0.00 . 833 73 73 GLN HB2 H 1.658 0.00 . 834 73 73 GLN HB3 H 1.286 0.00 . 835 73 73 GLN HG2 H 2.165 0.00 . 836 73 73 GLN HG3 H 1.663 0.00 . 837 73 73 GLN HE21 H 7.251 0.00 . 838 73 73 GLN HE22 H 6.759 0.00 . 839 73 73 GLN C C 177.279 0.00 . 840 73 73 GLN CA C 57.950 0.04 . 841 73 73 GLN CB C 29.951 0.03 . 842 73 73 GLN CG C 34.022 0.05 . 843 73 73 GLN N N 116.120 0.02 . 844 73 73 GLN NE2 N 112.121 0.00 . 845 74 74 PHE H H 8.365 0.00 . 846 74 74 PHE HA H 4.710 0.00 . 847 74 74 PHE HB2 H 3.296 0.00 . 848 74 74 PHE HB3 H 2.957 0.00 . 849 74 74 PHE HD1 H 7.404 0.00 . 850 74 74 PHE HD2 H 7.404 0.00 . 851 74 74 PHE HE1 H 7.299 0.00 . 852 74 74 PHE HE2 H 7.299 0.00 . 853 74 74 PHE HZ H 7.236 0.00 . 854 74 74 PHE C C 176.224 0.00 . 855 74 74 PHE CA C 58.340 0.05 . 856 74 74 PHE CB C 40.691 0.04 . 857 74 74 PHE CD1 C 132.210 0.00 . 858 74 74 PHE CD2 C 132.210 0.00 . 859 74 74 PHE CE1 C 131.242 0.00 . 860 74 74 PHE CE2 C 131.242 0.00 . 861 74 74 PHE CZ C 130.001 0.00 . 862 74 74 PHE N N 115.835 0.01 . 863 75 75 GLY H H 8.603 0.00 . 864 75 75 GLY HA2 H 3.666 0.00 . 865 75 75 GLY HA3 H 3.224 0.00 . 866 75 75 GLY CA C 46.486 0.01 . 867 75 75 GLY N N 118.106 0.01 . stop_ save_