data_25451 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the dithiolic glutaredoxin 2-C-Grx1 from the pathogen Trypanosoma brucei brucei ; _BMRB_accession_number 25451 _BMRB_flat_file_name bmr25451.str _Entry_type original _Submission_date 2015-01-22 _Accession_date 2015-01-22 _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 Sturlese Mattia . . 2 Stefani Monica . . 3 Manta Bruno . . 4 Mammi Stefano . . 5 Comini Marcelo . . 6 Bellanda Massimo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 536 "13C chemical shifts" 404 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-30 update BMRB 'update entry citation' 2015-10-23 original author 'original release' stop_ _Original_release_date 2015-10-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N resonance assignment of the cytosolic dithiol glutaredoxin 1 from the pathogen Trypanosoma brucei ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26386962 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stefani Monica . . 2 Sturlese Mattia . . 3 Manta Bruno . . 4 Mammi Stefano . . 5 Comini Marcelo A. . 6 Bellanda Massimo . . 7 Stefani Monica . . 8 Sturlese Mattia . . 9 Manta Bruno . . 10 Mammi Stefano . . 11 Comini Marcelo A. . 12 Bellanda Massimo . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 85 _Page_last 88 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'dithiolic glutaredoxin 2-C-Grx1 from the pathogen Trypanosoma brucei brucei' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 10718.449 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; GAMPSIASMIKGNKVVVFSW VTCPYCVRAEKLLHARTKDI TVHYVDKMSEGEQLRGEIYQ AYKHETVPAIFINGNFIGGC SDLEALDKEGKLDGLLS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 ALA 3 1 MET 4 2 PRO 5 3 SER 6 4 ILE 7 5 ALA 8 6 SER 9 7 MET 10 8 ILE 11 9 LYS 12 10 GLY 13 11 ASN 14 12 LYS 15 13 VAL 16 14 VAL 17 15 VAL 18 16 PHE 19 17 SER 20 18 TRP 21 19 VAL 22 20 THR 23 21 CYS 24 22 PRO 25 23 TYR 26 24 CYS 27 25 VAL 28 26 ARG 29 27 ALA 30 28 GLU 31 29 LYS 32 30 LEU 33 31 LEU 34 32 HIS 35 33 ALA 36 34 ARG 37 35 THR 38 36 LYS 39 37 ASP 40 38 ILE 41 39 THR 42 40 VAL 43 41 HIS 44 42 TYR 45 43 VAL 46 44 ASP 47 45 LYS 48 46 MET 49 47 SER 50 48 GLU 51 49 GLY 52 50 GLU 53 51 GLN 54 52 LEU 55 53 ARG 56 54 GLY 57 55 GLU 58 56 ILE 59 57 TYR 60 58 GLN 61 59 ALA 62 60 TYR 63 61 LYS 64 62 HIS 65 63 GLU 66 64 THR 67 65 VAL 68 66 PRO 69 67 ALA 70 68 ILE 71 69 PHE 72 70 ILE 73 71 ASN 74 72 GLY 75 73 ASN 76 74 PHE 77 75 ILE 78 76 GLY 79 77 GLY 80 78 CYS 81 79 SER 82 80 ASP 83 81 LEU 84 82 GLU 85 83 ALA 86 84 LEU 87 85 ASP 88 86 LYS 89 87 GLU 90 88 GLY 91 89 LYS 92 90 LEU 93 91 ASP 94 92 GLY 95 93 LEU 96 94 LEU 97 95 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP E7AIJ0 'Dithiol glutaredoxin 1' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Sleeping sickness' 5691 Eukaryota . Trypanosoma brucei 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 'recombinant technology' . Escherichia coli . pET-Trx1b 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 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 10 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' PMSF 0.2 mM 'natural abundance' $entity 1 mM '[U-13C; U-15N]' D2O 95 % 'natural abundance' H2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_UNIO'10 _Saveframe_category software _Name UNIO'10 _Version . loop_ _Vendor _Address _Electronic_address 'Torsten Herrmann' . . stop_ loop_ _Task 'NOESY assignment' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3DHN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name 3DHN(CA)CO _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_H(C)CH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(C)CH-TOCSY' _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_(H)C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)C(CO)NH' _Sample_label $sample_1 save_ save_2D_(H)CB(CGCC)H-TOCSY_(PHE-OPTIMIZED)_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H)CB(CGCC)H-TOCSY (PHE-OPTIMIZED)' _Sample_label $sample_1 save_ save_2D_(H)CB(CGCC)H-TOCSY_(TYR-OPTIMIZED)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H)CB(CGCC)H-TOCSY (TYR-OPTIMIZED)' _Sample_label $sample_1 save_ save_2D_(H)CB(CGCC)H-TOCSY_(HIS-OPTIMIZED)_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H)CB(CGCC)H-TOCSY (HIS-OPTIMIZED)' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N 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 pH 7.2 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' '3D HNCO' 3DHN(CA)CO '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D H(C)CH-TOCSY' '3D H(CCO)NH' '3D (H)C(CO)NH' '2D (H)CB(CGCC)H-TOCSY (PHE-OPTIMIZED)' '2D (H)CB(CGCC)H-TOCSY (HIS-OPTIMIZED)' 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 entity _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 3 5 SER HA H 4.492 0.04 1 2 3 5 SER HB2 H 4.061 0.04 2 3 3 5 SER HB3 H 3.820 0.04 2 4 3 5 SER C C 176.116 0.40 1 5 3 5 SER CA C 59.352 0.40 1 6 3 5 SER CB C 64.230 0.40 1 7 4 6 ILE H H 9.168 0.04 1 8 4 6 ILE HA H 3.811 0.04 1 9 4 6 ILE HB H 1.802 0.04 1 10 4 6 ILE HG12 H 1.366 0.04 2 11 4 6 ILE HG13 H 1.233 0.04 2 12 4 6 ILE HG2 H 0.821 0.04 1 13 4 6 ILE HD1 H 0.450 0.04 1 14 4 6 ILE C C 176.572 0.40 1 15 4 6 ILE CA C 64.030 0.40 1 16 4 6 ILE CB C 37.540 0.40 1 17 4 6 ILE CG1 C 26.596 0.40 1 18 4 6 ILE CG2 C 18.263 0.40 1 19 4 6 ILE CD1 C 13.764 0.40 1 20 4 6 ILE N N 120.706 0.40 1 21 5 7 ALA H H 7.882 0.04 1 22 5 7 ALA HA H 3.894 0.04 1 23 5 7 ALA HB H 1.362 0.04 1 24 5 7 ALA C C 179.457 0.40 1 25 5 7 ALA CA C 55.133 0.40 1 26 5 7 ALA CB C 18.278 0.40 1 27 5 7 ALA N N 122.400 0.40 1 28 6 8 SER H H 7.647 0.04 1 29 6 8 SER HA H 4.227 0.04 1 30 6 8 SER HB2 H 3.886 0.04 2 31 6 8 SER HB3 H 3.886 0.04 2 32 6 8 SER C C 177.029 0.40 1 33 6 8 SER CA C 60.086 0.40 1 34 6 8 SER CB C 63.038 0.40 1 35 6 8 SER N N 110.409 0.40 1 36 7 9 MET H H 7.787 0.04 1 37 7 9 MET HA H 4.127 0.04 1 38 7 9 MET HB2 H 1.985 0.04 2 39 7 9 MET HB3 H 1.985 0.04 2 40 7 9 MET HG2 H 2.827 0.04 2 41 7 9 MET HG3 H 2.293 0.04 2 42 7 9 MET HE H 2.023 0.04 2 43 7 9 MET C C 180.461 0.40 1 44 7 9 MET CA C 59.077 0.40 1 45 7 9 MET CB C 35.155 0.40 1 46 7 9 MET CG C 32.674 0.40 1 47 7 9 MET CE C 16.986 0.40 1 48 7 9 MET N N 122.213 0.40 1 49 8 10 ILE H H 8.315 0.04 1 50 8 10 ILE HA H 3.762 0.04 1 51 8 10 ILE HB H 1.620 0.04 1 52 8 10 ILE HG12 H 1.128 0.04 2 53 8 10 ILE HG13 H 1.128 0.04 2 54 8 10 ILE HG2 H 0.639 0.04 1 55 8 10 ILE HD1 H 0.135 0.04 1 56 8 10 ILE C C 174.601 0.40 1 57 8 10 ILE CA C 65.223 0.40 1 58 8 10 ILE CB C 37.906 0.40 1 59 8 10 ILE CG1 C 25.203 0.40 1 60 8 10 ILE CG2 C 14.631 0.40 1 61 8 10 ILE CD1 C 16.346 0.40 1 62 8 10 ILE N N 115.089 0.40 1 63 9 11 LYS H H 6.877 0.04 1 64 9 11 LYS HA H 4.509 0.04 1 65 9 11 LYS HB2 H 1.985 0.04 2 66 9 11 LYS HB3 H 1.686 0.04 2 67 9 11 LYS HG2 H 1.424 0.04 2 68 9 11 LYS HG3 H 1.424 0.04 2 69 9 11 LYS HD2 H 1.529 0.04 2 70 9 11 LYS HD3 H 1.529 0.04 2 71 9 11 LYS HE2 H 2.980 0.04 2 72 9 11 LYS HE3 H 2.980 0.04 2 73 9 11 LYS C C 177.394 0.40 1 74 9 11 LYS CA C 55.409 0.40 1 75 9 11 LYS CB C 32.403 0.40 1 76 9 11 LYS CG C 24.859 0.40 1 77 9 11 LYS CD C 28.912 0.40 1 78 9 11 LYS CE C 41.743 0.40 1 79 9 11 LYS N N 117.233 0.40 1 80 10 12 GLY H H 7.757 0.04 1 81 10 12 GLY HA2 H 3.911 0.04 2 82 10 12 GLY HA3 H 3.679 0.04 2 83 10 12 GLY C C 172.173 0.40 1 84 10 12 GLY CA C 46.236 0.40 1 85 10 12 GLY N N 106.214 0.40 1 86 11 13 ASN H H 7.214 0.04 1 87 11 13 ASN HA H 4.592 0.04 1 88 11 13 ASN HB2 H 2.632 0.04 2 89 11 13 ASN HB3 H 2.508 0.04 2 90 11 13 ASN HD21 H 7.003 0.04 2 91 11 13 ASN HD22 H 7.743 0.04 2 92 11 13 ASN C C 173.688 0.40 1 93 11 13 ASN CA C 50.089 0.40 1 94 11 13 ASN CB C 41.025 0.40 1 95 11 13 ASN N N 115.482 0.40 1 96 11 13 ASN ND2 N 112.964 0.40 1 97 12 14 LYS H H 8.351 0.04 1 98 12 14 LYS HA H 4.069 0.04 1 99 12 14 LYS HB2 H 2.217 0.04 2 100 12 14 LYS HB3 H 2.085 0.04 2 101 12 14 LYS HG2 H 1.452 0.04 2 102 12 14 LYS HG3 H 1.710 0.04 2 103 12 14 LYS HD2 H 1.911 0.04 2 104 12 14 LYS HD3 H 1.911 0.04 2 105 12 14 LYS HE2 H 3.095 0.04 2 106 12 14 LYS HE3 H 3.095 0.04 2 107 12 14 LYS C C 176.153 0.40 1 108 12 14 LYS CA C 59.903 0.40 1 109 12 14 LYS CB C 31.670 0.40 1 110 12 14 LYS CG C 23.991 0.40 1 111 12 14 LYS CD C 29.201 0.40 1 112 12 14 LYS CE C 41.550 0.40 1 113 12 14 LYS N N 122.113 0.40 1 114 13 15 VAL H H 8.021 0.04 1 115 13 15 VAL HA H 5.024 0.04 1 116 13 15 VAL HB H 1.902 0.04 1 117 13 15 VAL HG1 H 0.822 0.04 2 118 13 15 VAL HG2 H 0.822 0.04 2 119 13 15 VAL C C 174.163 0.40 1 120 13 15 VAL CA C 60.270 0.40 1 121 13 15 VAL CB C 32.862 0.40 1 122 13 15 VAL CG1 C 22.640 0.40 2 123 13 15 VAL CG2 C 22.640 0.40 2 124 13 15 VAL N N 117.530 0.40 1 125 14 16 VAL H H 8.909 0.04 1 126 14 16 VAL HA H 4.891 0.04 1 127 14 16 VAL HB H 1.769 0.04 1 128 14 16 VAL HG1 H 0.860 0.04 2 129 14 16 VAL HG2 H 0.555 0.04 2 130 14 16 VAL C C 173.542 0.40 1 131 14 16 VAL CA C 61.279 0.40 1 132 14 16 VAL CB C 35.338 0.40 1 133 14 16 VAL CG1 C 21.676 0.40 2 134 14 16 VAL CG2 C 21.676 0.40 2 135 14 16 VAL N N 128.684 0.40 1 136 15 17 VAL H H 8.359 0.04 1 137 15 17 VAL HA H 5.015 0.04 1 138 15 17 VAL HB H 1.777 0.04 1 139 15 17 VAL HG1 H 0.889 0.04 2 140 15 17 VAL HG2 H 0.698 0.04 2 141 15 17 VAL C C 173.213 0.40 1 142 15 17 VAL CA C 59.811 0.40 1 143 15 17 VAL CB C 35.613 0.40 1 144 15 17 VAL CG1 C 22.351 0.40 2 145 15 17 VAL CG2 C 22.351 0.40 2 146 15 17 VAL N N 126.894 0.40 1 147 16 18 PHE H H 9.015 0.04 1 148 16 18 PHE HA H 5.414 0.04 1 149 16 18 PHE HB2 H 3.230 0.04 2 150 16 18 PHE HB3 H 2.898 0.04 2 151 16 18 PHE HD1 H 7.358 0.04 3 152 16 18 PHE HD2 H 7.358 0.04 3 153 16 18 PHE HE1 H 6.970 0.04 3 154 16 18 PHE HE2 H 6.970 0.04 3 155 16 18 PHE HZ H 6.786 0.04 1 156 16 18 PHE C C 174.984 0.40 1 157 16 18 PHE CA C 57.059 0.40 1 158 16 18 PHE CB C 39.466 0.40 1 159 16 18 PHE CD1 C 131.602 0.40 3 160 16 18 PHE CE1 C 131.299 0.40 3 161 16 18 PHE CZ C 128.428 0.40 1 162 16 18 PHE N N 125.777 0.40 1 163 17 19 SER H H 9.137 0.04 1 164 17 19 SER HA H 5.215 0.04 1 165 17 19 SER HB2 H 3.861 0.04 2 166 17 19 SER HB3 H 3.305 0.04 2 167 17 19 SER C C 173.159 0.40 1 168 17 19 SER CA C 57.793 0.40 1 169 17 19 SER CB C 69.642 0.40 1 170 17 19 SER N N 120.650 0.40 1 171 18 20 TRP H H 8.520 0.04 1 172 18 20 TRP HA H 5.945 0.04 1 173 18 20 TRP HB2 H 3.304 0.04 2 174 18 20 TRP HB3 H 3.256 0.04 2 175 18 20 TRP HD1 H 7.360 0.04 1 176 18 20 TRP HE1 H 10.066 0.04 1 177 18 20 TRP HE3 H 7.536 0.04 1 178 18 20 TRP HZ2 H 7.472 0.04 1 179 18 20 TRP HZ3 H 7.207 0.04 1 180 18 20 TRP HH2 H 7.297 0.04 1 181 18 20 TRP C C 177.650 0.40 1 182 18 20 TRP CA C 53.941 0.40 1 183 18 20 TRP CB C 33.320 0.40 1 184 18 20 TRP CD1 C 124.316 0.40 1 185 18 20 TRP CE3 C 121.096 0.40 1 186 18 20 TRP CZ2 C 114.313 0.40 1 187 18 20 TRP CZ3 C 122.040 0.40 1 188 18 20 TRP CH2 C 124.795 0.40 1 189 18 20 TRP N N 122.600 0.40 1 190 18 20 TRP NE1 N 125.484 0.40 1 191 19 21 VAL H H 9.956 0.04 1 192 19 21 VAL HA H 3.713 0.04 1 193 19 21 VAL HB H 1.840 0.04 1 194 19 21 VAL HG1 H 0.726 0.04 2 195 19 21 VAL HG2 H 0.693 0.04 2 196 19 21 VAL C C 176.828 0.40 1 197 19 21 VAL CA C 65.314 0.40 1 198 19 21 VAL CB C 32.403 0.40 1 199 19 21 VAL CG1 C 21.040 0.40 2 200 19 21 VAL CG2 C 22.010 0.40 2 201 19 21 VAL N N 124.944 0.40 1 202 20 22 THR HA H 4.219 0.04 1 203 20 22 THR HB H 4.557 0.04 1 204 20 22 THR HG2 H 1.166 0.04 2 205 20 22 THR C C 173.889 0.40 1 206 20 22 THR CA C 60.692 0.40 1 207 20 22 THR CB C 69.349 0.40 1 208 20 22 THR CG2 C 21.965 0.40 1 209 21 23 CYS H H 7.013 0.04 1 210 21 23 CYS HA H 5.030 0.04 1 211 21 23 CYS HB2 H 3.111 0.04 2 212 21 23 CYS HB3 H 3.315 0.04 2 213 21 23 CYS C C 174.674 0.40 1 214 21 23 CYS CA C 56.326 0.40 1 215 21 23 CYS CB C 32.403 0.40 1 216 21 23 CYS N N 127.769 0.40 1 217 22 24 PRO HA H 4.301 0.04 1 218 22 24 PRO HB2 H 2.242 0.04 2 219 22 24 PRO HB3 H 1.661 0.04 2 220 22 24 PRO HG2 H 2.025 0.04 2 221 22 24 PRO HG3 H 2.025 0.04 2 222 22 24 PRO HD2 H 4.030 0.04 2 223 22 24 PRO HD3 H 4.030 0.04 2 224 22 24 PRO C C 179.822 0.40 1 225 22 24 PRO CA C 64.397 0.40 1 226 22 24 PRO CB C 32.312 0.40 1 227 22 24 PRO CG C 26.789 0.40 1 228 22 24 PRO CD C 51.295 0.40 1 229 23 25 TYR H H 9.569 0.04 1 230 23 25 TYR HA H 4.310 0.04 1 231 23 25 TYR HB2 H 3.272 0.04 2 232 23 25 TYR HB3 H 3.106 0.04 2 233 23 25 TYR HD1 H 7.343 0.04 3 234 23 25 TYR HD2 H 7.343 0.04 3 235 23 25 TYR HE1 H 6.950 0.04 3 236 23 25 TYR HE2 H 6.950 0.04 3 237 23 25 TYR C C 178.252 0.40 1 238 23 25 TYR CA C 61.645 0.40 1 239 23 25 TYR CB C 37.906 0.40 1 240 23 25 TYR CD1 C 133.085 0.40 3 241 23 25 TYR CE1 C 118.459 0.40 3 242 23 25 TYR N N 126.890 0.40 1 243 24 26 CYS H H 9.239 0.04 1 244 24 26 CYS HA H 4.019 0.04 1 245 24 26 CYS HB2 H 3.745 0.04 2 246 24 26 CYS HB3 H 3.330 0.04 2 247 24 26 CYS C C 176.262 0.40 1 248 24 26 CYS CA C 64.489 0.40 1 249 24 26 CYS CB C 28.368 0.40 1 250 24 26 CYS N N 128.064 0.40 1 251 25 27 VAL H H 8.402 0.04 1 252 25 27 VAL HA H 3.587 0.04 1 253 25 27 VAL HB H 1.993 0.04 1 254 25 27 VAL HG1 H 1.109 0.04 2 255 25 27 VAL HG2 H 0.946 0.04 2 256 25 27 VAL C C 178.234 0.40 1 257 25 27 VAL CA C 66.690 0.40 1 258 25 27 VAL CB C 32.220 0.40 1 259 25 27 VAL CG1 C 22.640 0.40 2 260 25 27 VAL CG2 C 21.097 0.40 2 261 25 27 VAL N N 121.134 0.40 1 262 26 28 ARG H H 7.655 0.04 1 263 26 28 ARG HA H 3.961 0.04 1 264 26 28 ARG HB2 H 2.018 0.04 2 265 26 28 ARG HB3 H 2.018 0.04 2 266 26 28 ARG HG2 H 1.710 0.04 2 267 26 28 ARG HG3 H 1.548 0.04 2 268 26 28 ARG HD2 H 3.171 0.04 2 269 26 28 ARG HD3 H 3.171 0.04 2 270 26 28 ARG C C 178.362 0.40 1 271 26 28 ARG CA C 59.536 0.40 1 272 26 28 ARG CB C 30.752 0.40 1 273 26 28 ARG CG C 27.271 0.40 1 274 26 28 ARG CD C 43.962 0.40 1 275 26 28 ARG N N 119.766 0.40 1 276 27 29 ALA H H 8.175 0.04 1 277 27 29 ALA HA H 4.011 0.04 1 278 27 29 ALA HB H 1.437 0.04 1 279 27 29 ALA C C 178.526 0.40 1 280 27 29 ALA CA C 55.042 0.40 1 281 27 29 ALA CB C 18.737 0.40 1 282 27 29 ALA N N 122.404 0.40 1 283 28 30 GLU H H 8.689 0.04 1 284 28 30 GLU HA H 3.537 0.04 1 285 28 30 GLU HB2 H 2.168 0.04 2 286 28 30 GLU HB3 H 2.168 0.04 2 287 28 30 GLU HG2 H 2.445 0.04 2 288 28 30 GLU HG3 H 1.949 0.04 2 289 28 30 GLU C C 177.650 0.40 1 290 28 30 GLU CA C 60.545 0.40 1 291 28 30 GLU CB C 29.652 0.40 1 292 28 30 GLU CG C 38.367 0.40 1 293 28 30 GLU N N 117.231 0.40 1 294 29 31 LYS H H 8.359 0.04 1 295 29 31 LYS HA H 4.036 0.04 1 296 29 31 LYS HB2 H 1.935 0.04 2 297 29 31 LYS HB3 H 1.860 0.04 2 298 29 31 LYS HG2 H 1.424 0.04 2 299 29 31 LYS HG3 H 1.424 0.04 2 300 29 31 LYS HD2 H 1.634 0.04 2 301 29 31 LYS HD3 H 1.634 0.04 2 302 29 31 LYS HE2 H 2.923 0.04 2 303 29 31 LYS HE3 H 2.923 0.04 2 304 29 31 LYS C C 179.366 0.40 1 305 29 31 LYS CA C 59.719 0.40 1 306 29 31 LYS CB C 32.678 0.40 1 307 29 31 LYS CG C 25.342 0.40 1 308 29 31 LYS CD C 29.394 0.40 1 309 29 31 LYS CE C 42.033 0.40 1 310 29 31 LYS N N 119.677 0.40 1 311 30 32 LEU H H 7.610 0.04 1 312 30 32 LEU HA H 4.052 0.04 1 313 30 32 LEU HB2 H 1.811 0.04 2 314 30 32 LEU HB3 H 1.669 0.04 2 315 30 32 LEU HG H 1.605 0.04 1 316 30 32 LEU HD1 H 0.822 0.04 2 317 30 32 LEU HD2 H 0.708 0.04 2 318 30 32 LEU C C 178.818 0.40 1 319 30 32 LEU CA C 58.435 0.40 1 320 30 32 LEU CB C 42.309 0.40 1 321 30 32 LEU CG C 27.657 0.40 1 322 30 32 LEU CD1 C 24.956 0.40 2 323 30 32 LEU CD2 C 24.088 0.40 2 324 30 32 LEU N N 121.227 0.40 1 325 31 33 LEU H H 7.904 0.04 1 326 31 33 LEU HA H 3.762 0.04 1 327 31 33 LEU HB2 H 1.669 0.04 2 328 31 33 LEU HB3 H 1.030 0.04 2 329 31 33 LEU HG H 0.603 0.04 1 330 31 33 LEU HD1 H 0.727 0.04 2 331 31 33 LEU HD2 H 0.727 0.04 2 332 31 33 LEU C C 178.854 0.40 1 333 31 33 LEU CA C 58.344 0.40 1 334 31 33 LEU CB C 42.584 0.40 1 335 31 33 LEU CG C 25.824 0.40 1 336 31 33 LEU CD1 C 22.544 0.40 2 337 31 33 LEU CD2 C 22.544 0.40 2 338 31 33 LEU N N 118.200 0.40 1 339 32 34 HIS H H 8.876 0.04 1 340 32 34 HIS HA H 4.633 0.04 1 341 32 34 HIS HB2 H 3.106 0.04 2 342 32 34 HIS HB3 H 3.106 0.04 2 343 32 34 HIS HD2 H 6.984 0.04 1 344 32 34 HIS C C 176.499 0.40 1 345 32 34 HIS CA C 59.352 0.40 1 346 32 34 HIS CB C 30.202 0.40 1 347 32 34 HIS CD2 C 118.334 0.40 1 348 32 34 HIS N N 118.019 0.40 1 349 33 35 ALA H H 7.229 0.04 1 350 33 35 ALA HA H 4.285 0.04 1 351 33 35 ALA HB H 1.528 0.04 1 352 33 35 ALA C C 178.015 0.40 1 353 33 35 ALA CA C 53.115 0.40 1 354 33 35 ALA CB C 18.645 0.40 1 355 33 35 ALA N N 118.213 0.40 1 356 34 36 ARG H H 7.647 0.04 1 357 34 36 ARG HA H 4.442 0.04 1 358 34 36 ARG HB2 H 1.852 0.04 2 359 34 36 ARG HB3 H 1.644 0.04 2 360 34 36 ARG HG2 H 1.481 0.04 2 361 34 36 ARG HG3 H 1.481 0.04 2 362 34 36 ARG HD2 H 3.076 0.04 2 363 34 36 ARG HD3 H 3.076 0.04 2 364 34 36 ARG C C 175.313 0.40 1 365 34 36 ARG CA C 54.675 0.40 1 366 34 36 ARG CB C 32.678 0.40 1 367 34 36 ARG CG C 26.692 0.40 1 368 34 36 ARG CD C 41.743 0.40 1 369 34 36 ARG N N 115.772 0.40 1 370 35 37 THR H H 8.087 0.04 1 371 35 37 THR HA H 4.651 0.04 1 372 35 37 THR HB H 4.097 0.04 1 373 35 37 THR C C 170.256 0.40 1 374 35 37 THR CA C 60.453 0.40 1 375 35 37 THR CB C 69.000 0.40 1 376 35 37 THR CG2 C 18.395 0.40 1 377 35 37 THR N N 115.044 0.40 1 378 36 38 LYS H H 8.299 0.04 1 379 36 38 LYS HA H 4.667 0.04 1 380 36 38 LYS HB2 H 2.026 0.04 2 381 36 38 LYS HB3 H 1.777 0.04 2 382 36 38 LYS HG2 H 1.491 0.04 2 383 36 38 LYS HG3 H 1.491 0.04 2 384 36 38 LYS HD2 H 1.691 0.04 2 385 36 38 LYS HD3 H 1.691 0.04 2 386 36 38 LYS HE2 H 3.018 0.04 2 387 36 38 LYS HE3 H 3.018 0.04 2 388 36 38 LYS C C 177.759 0.40 1 389 36 38 LYS CA C 55.225 0.40 1 390 36 38 LYS CB C 32.862 0.40 1 391 36 38 LYS CG C 24.473 0.40 1 392 36 38 LYS CD C 28.622 0.40 1 393 36 38 LYS CE C 42.226 0.40 1 394 36 38 LYS N N 121.915 0.40 1 395 37 39 ASP H H 8.823 0.04 1 396 37 39 ASP HA H 4.883 0.04 1 397 37 39 ASP HB2 H 2.848 0.04 2 398 37 39 ASP HB3 H 2.508 0.04 2 399 37 39 ASP C C 172.374 0.40 1 400 37 39 ASP CA C 54.033 0.40 1 401 37 39 ASP CB C 41.117 0.40 1 402 37 39 ASP N N 128.597 0.40 1 403 38 40 ILE H H 7.273 0.04 1 404 38 40 ILE HA H 5.273 0.04 1 405 38 40 ILE HB H 1.130 0.04 1 406 38 40 ILE HG12 H 1.069 0.04 2 407 38 40 ILE HG13 H 0.630 0.04 2 408 38 40 ILE HG2 H 0.545 0.04 1 409 38 40 ILE HD1 H 0.192 0.04 1 410 38 40 ILE C C 174.090 0.40 1 411 38 40 ILE CA C 56.968 0.40 1 412 38 40 ILE CB C 41.850 0.40 1 413 38 40 ILE CG1 C 28.140 0.40 1 414 38 40 ILE CG2 C 15.115 0.40 1 415 38 40 ILE CD1 C 15.115 0.40 1 416 38 40 ILE N N 117.039 0.40 1 417 39 41 THR H H 8.564 0.04 1 418 39 41 THR HA H 4.260 0.04 1 419 39 41 THR HB H 3.596 0.04 1 420 39 41 THR HG2 H 0.584 0.04 2 421 39 41 THR C C 171.096 0.40 1 422 39 41 THR CA C 61.737 0.40 1 423 39 41 THR CB C 72.302 0.40 1 424 39 41 THR CG2 C 21.772 0.40 1 425 39 41 THR N N 125.625 0.40 1 426 40 42 VAL H H 8.271 0.04 1 427 40 42 VAL HA H 4.243 0.04 1 428 40 42 VAL HB H 1.487 0.04 1 429 40 42 VAL HG1 H 0.020 0.04 2 430 40 42 VAL HG2 H 0.612 0.04 2 431 40 42 VAL C C 173.706 0.40 1 432 40 42 VAL CA C 60.178 0.40 1 433 40 42 VAL CB C 32.954 0.40 1 434 40 42 VAL CG1 C 20.614 0.40 2 435 40 42 VAL CG2 C 20.614 0.40 2 436 40 42 VAL N N 126.993 0.40 1 437 41 43 HIS H H 8.829 0.04 1 438 41 43 HIS HA H 4.567 0.04 1 439 41 43 HIS HB2 H 2.749 0.04 2 440 41 43 HIS HB3 H 2.593 0.04 2 441 41 43 HIS HD2 H 6.847 0.04 1 442 41 43 HIS C C 174.163 0.40 1 443 41 43 HIS CA C 54.033 0.40 1 444 41 43 HIS CB C 31.945 0.40 1 445 41 43 HIS CD2 C 119.688 0.40 1 446 41 43 HIS N N 127.472 0.40 1 447 42 44 TYR H H 8.938 0.04 1 448 42 44 TYR HA H 5.206 0.04 1 449 42 44 TYR HB2 H 3.479 0.04 2 450 42 44 TYR HB3 H 2.774 0.04 2 451 42 44 TYR HD1 H 6.883 0.04 3 452 42 44 TYR HD2 H 6.883 0.04 3 453 42 44 TYR HE1 H 7.017 0.04 3 454 42 44 TYR HE2 H 7.017 0.04 3 455 42 44 TYR C C 177.485 0.40 1 456 42 44 TYR CA C 57.243 0.40 1 457 42 44 TYR CB C 35.980 0.40 1 458 42 44 TYR CD1 C 132.440 0.40 3 459 42 44 TYR CE1 C 119.247 0.40 3 460 42 44 TYR N N 126.301 0.40 1 461 43 45 VAL H H 9.037 0.04 1 462 43 45 VAL HA H 4.351 0.04 1 463 43 45 VAL HB H 2.666 0.04 1 464 43 45 VAL HG1 H 1.443 0.04 2 465 43 45 VAL HG2 H 1.233 0.04 2 466 43 45 VAL C C 176.572 0.40 1 467 43 45 VAL CA C 63.847 0.40 1 468 43 45 VAL CB C 31.394 0.40 1 469 43 45 VAL CG1 C 24.281 0.40 2 470 43 45 VAL CG2 C 19.360 0.40 2 471 43 45 VAL N N 120.166 0.40 1 472 44 46 ASP H H 10.711 0.04 1 473 44 46 ASP HA H 4.409 0.04 1 474 44 46 ASP HB2 H 2.334 0.04 2 475 44 46 ASP HB3 H 1.786 0.04 2 476 44 46 ASP C C 176.609 0.40 1 477 44 46 ASP CA C 54.675 0.40 1 478 44 46 ASP CB C 36.989 0.40 1 479 44 46 ASP N N 118.507 0.40 1 480 45 47 LYS H H 7.801 0.04 1 481 45 47 LYS HA H 4.542 0.04 1 482 45 47 LYS HB2 H 2.109 0.04 2 483 45 47 LYS HB3 H 1.935 0.04 2 484 45 47 LYS HG2 H 1.338 0.04 2 485 45 47 LYS HG3 H 1.443 0.04 2 486 45 47 LYS HD2 H 1.596 0.04 2 487 45 47 LYS HD3 H 1.596 0.04 2 488 45 47 LYS HE2 H 2.827 0.04 2 489 45 47 LYS HE3 H 2.942 0.04 2 490 45 47 LYS C C 175.970 0.40 1 491 45 47 LYS CA C 54.950 0.40 1 492 45 47 LYS CB C 32.770 0.40 1 493 45 47 LYS CG C 23.991 0.40 1 494 45 47 LYS CD C 28.429 0.40 1 495 45 47 LYS CE C 41.743 0.40 1 496 45 47 LYS N N 119.476 0.40 1 497 46 48 MET H H 7.331 0.04 1 498 46 48 MET HA H 4.686 0.04 1 499 46 48 MET HB2 H 2.550 0.04 2 500 46 48 MET HB3 H 2.550 0.04 2 501 46 48 MET C C 177.120 0.40 1 502 46 48 MET CA C 54.858 0.40 1 503 46 48 MET CB C 36.622 0.40 1 504 46 48 MET N N 119.037 0.40 1 505 47 49 SER HA H 4.260 0.04 1 506 47 49 SER HB2 H 3.939 0.04 2 507 47 49 SER HB3 H 3.939 0.04 2 508 47 49 SER C C 176.518 0.40 1 509 47 49 SER CA C 61.829 0.40 1 510 47 49 SER CB C 64.832 0.40 1 511 48 50 GLU H H 10.024 0.04 1 512 48 50 GLU HA H 4.750 0.04 1 513 48 50 GLU HB2 H 2.159 0.04 2 514 48 50 GLU HB3 H 2.093 0.04 2 515 48 50 GLU HG2 H 2.302 0.04 2 516 48 50 GLU HG3 H 2.302 0.04 2 517 48 50 GLU C C 176.591 0.40 1 518 48 50 GLU CA C 56.417 0.40 1 519 48 50 GLU CB C 28.368 0.40 1 520 48 50 GLU CG C 36.630 0.40 1 521 48 50 GLU N N 121.430 0.40 1 522 49 51 GLY H H 8.124 0.04 1 523 49 51 GLY HA2 H 5.007 0.04 2 524 49 51 GLY HA3 H 3.637 0.04 2 525 49 51 GLY C C 175.222 0.40 1 526 49 51 GLY CA C 48.805 0.40 1 527 49 51 GLY N N 109.626 0.40 1 528 50 52 GLU H H 8.821 0.04 1 529 50 52 GLU HA H 4.202 0.04 1 530 50 52 GLU HB2 H 2.118 0.04 2 531 50 52 GLU HB3 H 2.118 0.04 2 532 50 52 GLU HG2 H 2.436 0.04 2 533 50 52 GLU HG3 H 2.331 0.04 2 534 50 52 GLU C C 179.676 0.40 1 535 50 52 GLU CA C 59.352 0.40 1 536 50 52 GLU CB C 29.101 0.40 1 537 50 52 GLU CG C 36.726 0.40 1 538 50 52 GLU N N 120.694 0.40 1 539 51 53 GLN H H 8.117 0.04 1 540 51 53 GLN HA H 4.144 0.04 1 541 51 53 GLN HB2 H 2.259 0.04 2 542 51 53 GLN HB3 H 2.259 0.04 2 543 51 53 GLN HG2 H 2.436 0.04 2 544 51 53 GLN HG3 H 2.369 0.04 2 545 51 53 GLN HE21 H 7.787 0.04 2 546 51 53 GLN HE22 H 6.840 0.04 2 547 51 53 GLN C C 179.220 0.40 1 548 51 53 GLN CA C 58.986 0.40 1 549 51 53 GLN CB C 27.817 0.40 1 550 51 53 GLN CG C 33.543 0.40 1 551 51 53 GLN N N 123.671 0.40 1 552 51 53 GLN NE2 N 113.233 0.40 1 553 52 54 LEU H H 8.249 0.04 1 554 52 54 LEU HA H 4.011 0.04 1 555 52 54 LEU HB2 H 2.060 0.04 2 556 52 54 LEU HB3 H 1.072 0.04 2 557 52 54 LEU HG H 1.863 0.04 1 558 52 54 LEU HD1 H 0.822 0.04 2 559 52 54 LEU HD2 H 0.717 0.04 2 560 52 54 LEU C C 179.037 0.40 1 561 52 54 LEU CA C 57.793 0.40 1 562 52 54 LEU CB C 40.566 0.40 1 563 52 54 LEU CG C 26.403 0.40 1 564 52 54 LEU CD1 C 22.254 0.40 2 565 52 54 LEU CD2 C 22.254 0.40 2 566 52 54 LEU N N 121.040 0.40 1 567 53 55 ARG H H 8.402 0.04 1 568 53 55 ARG HA H 3.795 0.04 1 569 53 55 ARG HB2 H 1.927 0.04 2 570 53 55 ARG HB3 H 1.927 0.04 2 571 53 55 ARG HG2 H 1.405 0.04 2 572 53 55 ARG HG3 H 2.111 0.04 2 573 53 55 ARG HD2 H 3.314 0.04 2 574 53 55 ARG HD3 H 3.238 0.04 2 575 53 55 ARG C C 180.059 0.40 1 576 53 55 ARG CA C 60.545 0.40 1 577 53 55 ARG CB C 29.652 0.40 1 578 53 55 ARG CG C 27.657 0.40 1 579 53 55 ARG CD C 43.383 0.40 1 580 53 55 ARG N N 118.118 0.40 1 581 54 56 GLY H H 8.376 0.04 1 582 54 56 GLY HA2 H 4.069 0.04 2 583 54 56 GLY HA3 H 4.069 0.04 2 584 54 56 GLY C C 175.970 0.40 1 585 54 56 GLY CA C 47.154 0.40 1 586 54 56 GLY N N 110.755 0.40 1 587 55 57 GLU H H 8.146 0.04 1 588 55 57 GLU HA H 4.077 0.04 1 589 55 57 GLU HB2 H 2.350 0.04 2 590 55 57 GLU HB3 H 2.001 0.04 2 591 55 57 GLU HG2 H 2.579 0.04 2 592 55 57 GLU HG3 H 2.235 0.04 2 593 55 57 GLU C C 179.804 0.40 1 594 55 57 GLU CA C 59.536 0.40 1 595 55 57 GLU CB C 30.110 0.40 1 596 55 57 GLU CG C 36.726 0.40 1 597 55 57 GLU N N 124.549 0.40 1 598 56 58 ILE H H 8.201 0.04 1 599 56 58 ILE HA H 3.687 0.04 1 600 56 58 ILE HB H 2.043 0.04 1 601 56 58 ILE HG12 H 1.817 0.04 2 602 56 58 ILE HG13 H 0.630 0.04 2 603 56 58 ILE HG2 H 1.036 0.04 1 604 56 58 ILE HD1 H 0.278 0.04 1 605 56 58 ILE C C 177.650 0.40 1 606 56 58 ILE CA C 65.498 0.40 1 607 56 58 ILE CB C 38.457 0.40 1 608 56 58 ILE CG1 C 30.841 0.40 1 609 56 58 ILE CG2 C 17.389 0.40 1 610 56 58 ILE CD1 C 12.510 0.40 1 611 56 58 ILE N N 121.432 0.40 1 612 57 59 TYR H H 8.256 0.04 1 613 57 59 TYR HA H 4.135 0.04 1 614 57 59 TYR HB2 H 3.147 0.04 2 615 57 59 TYR HB3 H 3.147 0.04 2 616 57 59 TYR HD1 H 6.854 0.04 3 617 57 59 TYR HD2 H 6.854 0.04 3 618 57 59 TYR HE1 H 6.731 0.04 3 619 57 59 TYR HE2 H 6.731 0.04 3 620 57 59 TYR C C 177.942 0.40 1 621 57 59 TYR CA C 61.921 0.40 1 622 57 59 TYR CB C 38.090 0.40 1 623 57 59 TYR CD1 C 132.581 0.40 3 624 57 59 TYR CD2 C 132.581 0.40 3 625 57 59 TYR CE1 C 118.190 0.40 3 626 57 59 TYR CE2 C 118.190 0.40 3 627 57 59 TYR N N 122.014 0.40 1 628 58 60 GLN H H 8.512 0.04 1 629 58 60 GLN HA H 3.679 0.04 1 630 58 60 GLN HB2 H 2.076 0.04 2 631 58 60 GLN HB3 H 2.076 0.04 2 632 58 60 GLN HG2 H 2.465 0.04 2 633 58 60 GLN HG3 H 2.465 0.04 2 634 58 60 GLN HE21 H 6.870 0.04 2 635 58 60 GLN HE22 H 7.482 0.04 2 636 58 60 GLN C C 176.956 0.40 1 637 58 60 GLN CA C 58.710 0.40 1 638 58 60 GLN CB C 28.643 0.40 1 639 58 60 GLN CG C 33.639 0.40 1 640 58 60 GLN N N 119.774 0.40 1 641 58 60 GLN NE2 N 113.076 0.40 1 642 59 61 ALA H H 7.749 0.04 1 643 59 61 ALA HA H 3.969 0.04 1 644 59 61 ALA HB H 0.748 0.04 1 645 59 61 ALA C C 178.800 0.40 1 646 59 61 ALA CA C 53.666 0.40 1 647 59 61 ALA CB C 19.287 0.40 1 648 59 61 ALA N N 117.524 0.40 1 649 60 62 TYR H H 7.801 0.04 1 650 60 62 TYR HA H 4.525 0.04 1 651 60 62 TYR HB2 H 2.549 0.04 2 652 60 62 TYR HB3 H 2.060 0.04 2 653 60 62 TYR HD1 H 6.981 0.04 3 654 60 62 TYR HD2 H 6.981 0.04 3 655 60 62 TYR HE1 H 6.745 0.04 3 656 60 62 TYR HE2 H 6.745 0.04 3 657 60 62 TYR C C 174.656 0.40 1 658 60 62 TYR CA C 57.243 0.40 1 659 60 62 TYR CB C 39.099 0.40 1 660 60 62 TYR CD1 C 133.342 0.40 3 661 60 62 TYR CD2 C 133.342 0.40 3 662 60 62 TYR CE1 C 118.364 0.40 3 663 60 62 TYR CE2 C 118.364 0.40 3 664 60 62 TYR N N 113.345 0.40 1 665 61 63 LYS H H 8.098 0.04 1 666 61 63 LYS HA H 3.504 0.04 1 667 61 63 LYS HB2 H 1.943 0.04 2 668 61 63 LYS HB3 H 1.943 0.04 2 669 61 63 LYS HG2 H 1.214 0.04 2 670 61 63 LYS HG3 H 1.118 0.04 2 671 61 63 LYS HD2 H 1.424 0.04 2 672 61 63 LYS HD3 H 1.424 0.04 2 673 61 63 LYS HE2 H 2.866 0.04 2 674 61 63 LYS HE3 H 2.866 0.04 2 675 61 63 LYS C C 173.432 0.40 1 676 61 63 LYS CA C 56.601 0.40 1 677 61 63 LYS CB C 28.643 0.40 1 678 61 63 LYS CG C 24.956 0.40 1 679 61 63 LYS CD C 28.513 0.40 1 680 61 63 LYS CE C 42.129 0.40 1 681 61 63 LYS N N 117.664 0.40 1 682 62 64 HIS H H 6.524 0.04 1 683 62 64 HIS HA H 4.957 0.04 1 684 62 64 HIS HB2 H 2.791 0.04 2 685 62 64 HIS HB3 H 2.724 0.04 2 686 62 64 HIS HD2 H 6.981 0.04 1 687 62 64 HIS C C 175.605 0.40 1 688 62 64 HIS CA C 55.684 0.40 1 689 62 64 HIS CB C 35.063 0.40 1 690 62 64 HIS CD2 C 121.153 0.40 1 691 62 64 HIS N N 118.698 0.40 1 692 63 65 GLU H H 9.188 0.04 1 693 63 65 GLU HA H 4.393 0.04 1 694 63 65 GLU HB2 H 1.871 0.04 2 695 63 65 GLU HB3 H 2.001 0.04 2 696 63 65 GLU HG2 H 2.109 0.04 2 697 63 65 GLU HG3 H 2.109 0.04 2 698 63 65 GLU C C 174.966 0.40 1 699 63 65 GLU CA C 56.876 0.40 1 700 63 65 GLU CB C 32.403 0.40 1 701 63 65 GLU CG C 37.112 0.40 1 702 63 65 GLU N N 126.803 0.40 1 703 64 66 THR H H 6.296 0.04 1 704 64 66 THR HA H 4.393 0.04 1 705 64 66 THR HB H 4.185 0.04 1 706 64 66 THR C C 174.199 0.40 1 707 64 66 THR CA C 59.628 0.40 1 708 64 66 THR CB C 71.201 0.40 1 709 64 66 THR CG2 C 21.290 0.40 1 710 64 66 THR N N 108.123 0.40 1 711 65 67 VAL H H 7.688 0.04 1 712 65 67 VAL HA H 4.400 0.04 1 713 65 67 VAL HB H 1.909 0.04 1 714 65 67 VAL C C 172.647 0.40 1 715 65 67 VAL CA C 57.977 0.40 1 716 65 67 VAL CB C 32.312 0.40 1 717 65 67 VAL N N 112.553 0.40 1 718 66 68 PRO HA H 5.430 0.04 1 719 66 68 PRO HB2 H 2.873 0.04 2 720 66 68 PRO HB3 H 1.786 0.04 2 721 66 68 PRO HG2 H 1.842 0.04 2 722 66 68 PRO HG3 H 1.746 0.04 2 723 66 68 PRO HD2 H 3.944 0.04 2 724 66 68 PRO HD3 H 3.658 0.04 2 725 66 68 PRO C C 176.025 0.40 1 726 66 68 PRO CA C 61.737 0.40 1 727 66 68 PRO CB C 34.971 0.40 1 728 66 68 PRO CG C 24.570 0.40 1 729 66 68 PRO CD C 49.848 0.40 1 730 67 69 ALA H H 8.952 0.04 1 731 67 69 ALA HA H 4.808 0.04 1 732 67 69 ALA HB H 1.727 0.04 1 733 67 69 ALA C C 174.893 0.40 1 734 67 69 ALA CA C 51.281 0.40 1 735 67 69 ALA CB C 21.855 0.40 1 736 67 69 ALA N N 124.389 0.40 1 737 68 70 ILE H H 8.447 0.04 1 738 68 70 ILE HA H 4.550 0.04 1 739 68 70 ILE HB H 1.329 0.04 1 740 68 70 ILE HG12 H 1.519 0.04 2 741 68 70 ILE HG13 H 0.864 0.04 2 742 68 70 ILE HG2 H 0.641 0.04 1 743 68 70 ILE HD1 H 0.631 0.04 1 744 68 70 ILE C C 172.173 0.40 1 745 68 70 ILE CA C 62.012 0.40 1 746 68 70 ILE CB C 40.200 0.40 1 747 68 70 ILE CG1 C 28.622 0.40 1 748 68 70 ILE CG2 C 17.519 0.40 1 749 68 70 ILE CD1 C 15.404 0.40 1 750 68 70 ILE N N 124.649 0.40 1 751 69 71 PHE H H 9.219 0.04 1 752 69 71 PHE HA H 5.223 0.04 1 753 69 71 PHE HB2 H 3.247 0.04 2 754 69 71 PHE HB3 H 2.624 0.04 2 755 69 71 PHE HD1 H 7.144 0.04 3 756 69 71 PHE HD2 H 7.144 0.04 3 757 69 71 PHE HE1 H 7.027 0.04 3 758 69 71 PHE HE2 H 7.027 0.04 3 759 69 71 PHE HZ H 6.613 0.04 1 760 69 71 PHE C C 174.418 0.40 1 761 69 71 PHE CA C 56.051 0.40 1 762 69 71 PHE CB C 42.217 0.40 1 763 69 71 PHE CD1 C 132.359 0.40 3 764 69 71 PHE CE1 C 131.068 0.40 3 765 69 71 PHE CZ C 129.528 0.40 1 766 69 71 PHE N N 127.570 0.40 1 767 70 72 ILE H H 8.715 0.04 1 768 70 72 ILE HA H 5.107 0.04 1 769 70 72 ILE HB H 1.495 0.04 1 770 70 72 ILE HG12 H 1.463 0.04 2 771 70 72 ILE HG13 H 0.994 0.04 2 772 70 72 ILE HG2 H 0.784 0.04 1 773 70 72 ILE HD1 H 0.574 0.04 1 774 70 72 ILE C C 177.138 0.40 1 775 70 72 ILE CA C 60.453 0.40 1 776 70 72 ILE CB C 41.117 0.40 1 777 70 72 ILE CG1 C 27.657 0.40 1 778 70 72 ILE CG2 C 17.334 0.40 1 779 70 72 ILE CD1 C 13.282 0.40 1 780 70 72 ILE N N 118.694 0.40 1 781 71 73 ASN H H 10.691 0.04 1 782 71 73 ASN HA H 4.667 0.04 1 783 71 73 ASN HB2 H 3.180 0.04 2 784 71 73 ASN HB3 H 2.890 0.04 2 785 71 73 ASN HD21 H 7.146 0.04 2 786 71 73 ASN HD22 H 7.635 0.04 2 787 71 73 ASN C C 174.893 0.40 1 788 71 73 ASN CA C 54.491 0.40 1 789 71 73 ASN CB C 37.448 0.40 1 790 71 73 ASN N N 129.511 0.40 1 791 71 73 ASN ND2 N 115.220 0.40 1 792 72 74 GLY H H 9.529 0.04 1 793 72 74 GLY HA2 H 4.152 0.04 2 794 72 74 GLY HA3 H 3.322 0.04 2 795 72 74 GLY C C 172.374 0.40 1 796 72 74 GLY CA C 44.952 0.40 1 797 72 74 GLY N N 104.315 0.40 1 798 73 75 ASN H H 8.116 0.04 1 799 73 75 ASN HA H 5.098 0.04 1 800 73 75 ASN HB2 H 2.840 0.04 2 801 73 75 ASN HB3 H 2.740 0.04 2 802 73 75 ASN HD21 H 7.079 0.04 2 803 73 75 ASN HD22 H 7.481 0.04 2 804 73 75 ASN C C 173.889 0.40 1 805 73 75 ASN CA C 51.556 0.40 1 806 73 75 ASN CB C 40.108 0.40 1 807 73 75 ASN N N 119.089 0.40 1 808 73 75 ASN ND2 N 115.747 0.40 1 809 74 76 PHE H H 9.004 0.04 1 810 74 76 PHE HA H 3.654 0.04 1 811 74 76 PHE HB2 H 2.466 0.04 2 812 74 76 PHE HB3 H 2.159 0.04 2 813 74 76 PHE HD1 H 6.054 0.04 3 814 74 76 PHE HD2 H 6.054 0.04 3 815 74 76 PHE HE1 H 6.617 0.04 3 816 74 76 PHE HE2 H 6.617 0.04 3 817 74 76 PHE HZ H 5.995 0.04 1 818 74 76 PHE C C 174.893 0.40 1 819 74 76 PHE CA C 57.793 0.40 1 820 74 76 PHE CB C 39.007 0.40 1 821 74 76 PHE CD1 C 131.948 0.40 3 822 74 76 PHE CZ C 128.459 0.40 1 823 74 76 PHE N N 124.981 0.40 1 824 75 77 ILE H H 8.161 0.04 1 825 75 77 ILE HA H 3.921 0.04 1 826 75 77 ILE HB H 1.517 0.04 1 827 75 77 ILE HG12 H 1.190 0.04 2 828 75 77 ILE HG13 H 0.870 0.04 2 829 75 77 ILE HG2 H 0.490 0.04 1 830 75 77 ILE HD1 H 0.477 0.04 1 831 75 77 ILE C C 174.126 0.40 1 832 75 77 ILE CA C 58.435 0.40 1 833 75 77 ILE CB C 37.540 0.40 1 834 75 77 ILE CG1 C 27.167 0.40 1 835 75 77 ILE CG2 C 17.750 0.40 1 836 75 77 ILE CD1 C 11.193 0.40 1 837 75 77 ILE N N 126.539 0.40 1 838 76 78 GLY HA2 H 4.326 0.04 2 839 76 78 GLY HA3 H 2.466 0.04 2 840 76 78 GLY C C 171.625 0.40 1 841 76 78 GLY CA C 43.485 0.40 1 842 77 79 GLY H H 9.114 0.04 1 843 77 79 GLY HA2 H 3.944 0.04 2 844 77 79 GLY HA3 H 4.716 0.04 2 845 77 79 GLY C C 174.601 0.40 1 846 77 79 GLY CA C 43.393 0.40 1 847 77 79 GLY N N 109.825 0.40 1 848 78 80 CYS H H 8.571 0.04 1 849 78 80 CYS HA H 3.798 0.04 1 850 78 80 CYS HB2 H 3.278 0.04 2 851 78 80 CYS HB3 H 2.615 0.04 2 852 78 80 CYS C C 176.153 0.40 1 853 78 80 CYS CA C 63.755 0.40 1 854 78 80 CYS CB C 26.900 0.40 1 855 78 80 CYS N N 120.844 0.40 1 856 79 81 SER HA H 3.903 0.04 1 857 79 81 SER HB2 H 4.301 0.04 2 858 79 81 SER HB3 H 4.301 0.04 2 859 79 81 SER C C 176.938 0.40 1 860 79 81 SER CA C 61.370 0.40 1 861 80 82 ASP H H 7.060 0.04 1 862 80 82 ASP HA H 4.351 0.04 1 863 80 82 ASP HB2 H 2.574 0.04 2 864 80 82 ASP HB3 H 2.466 0.04 2 865 80 82 ASP C C 177.613 0.40 1 866 80 82 ASP CA C 57.059 0.40 1 867 80 82 ASP CB C 41.667 0.40 1 868 80 82 ASP N N 122.306 0.40 1 869 81 83 LEU H H 7.793 0.04 1 870 81 83 LEU HA H 3.787 0.04 1 871 81 83 LEU HB2 H 2.093 0.04 2 872 81 83 LEU HB3 H 1.287 0.04 2 873 81 83 LEU HG H 1.529 0.04 1 874 81 83 LEU HD1 H 0.946 0.04 2 875 81 83 LEU HD2 H 0.813 0.04 2 876 81 83 LEU C C 177.577 0.40 1 877 81 83 LEU CA C 57.793 0.40 1 878 81 83 LEU CB C 42.217 0.40 1 879 81 83 LEU CG C 26.885 0.40 1 880 81 83 LEU CD1 C 24.666 0.40 2 881 81 83 LEU CD2 C 24.666 0.40 2 882 81 83 LEU N N 121.622 0.40 1 883 82 84 GLU H H 8.432 0.04 1 884 82 84 GLU HA H 3.820 0.04 1 885 82 84 GLU HB2 H 2.093 0.04 2 886 82 84 GLU HB3 H 2.010 0.04 2 887 82 84 GLU HG2 H 2.541 0.04 2 888 82 84 GLU HG3 H 2.541 0.04 2 889 82 84 GLU C C 178.781 0.40 1 890 82 84 GLU CA C 59.628 0.40 1 891 82 84 GLU CB C 29.652 0.40 1 892 82 84 GLU CG C 37.691 0.40 1 893 82 84 GLU N N 117.782 0.40 1 894 83 85 ALA H H 7.890 0.04 1 895 83 85 ALA HA H 4.177 0.04 1 896 83 85 ALA HB H 1.512 0.04 1 897 83 85 ALA C C 179.512 0.40 1 898 83 85 ALA CA C 55.225 0.40 1 899 83 85 ALA CB C 17.911 0.40 1 900 83 85 ALA N N 122.983 0.40 1 901 84 86 LEU H H 7.567 0.04 1 902 84 86 LEU HA H 4.019 0.04 1 903 84 86 LEU HB2 H 2.035 0.04 2 904 84 86 LEU HB3 H 1.063 0.04 2 905 84 86 LEU HG H 1.815 0.04 1 906 84 86 LEU HD1 H 0.765 0.04 2 907 84 86 LEU HD2 H 0.765 0.04 2 908 84 86 LEU C C 179.384 0.40 1 909 84 86 LEU CA C 57.610 0.40 1 910 84 86 LEU CB C 42.951 0.40 1 911 84 86 LEU CG C 26.210 0.40 1 912 84 86 LEU CD1 C 23.316 0.40 2 913 84 86 LEU CD2 C 23.316 0.40 2 914 84 86 LEU N N 118.167 0.40 1 915 85 87 ASP H H 7.985 0.04 1 916 85 87 ASP HA H 4.501 0.04 1 917 85 87 ASP HB2 H 2.848 0.04 2 918 85 87 ASP HB3 H 2.516 0.04 2 919 85 87 ASP C C 179.183 0.40 1 920 85 87 ASP CA C 56.784 0.40 1 921 85 87 ASP CB C 42.126 0.40 1 922 85 87 ASP N N 119.319 0.40 1 923 86 88 LYS H H 8.461 0.04 1 924 86 88 LYS HA H 4.036 0.04 1 925 86 88 LYS HB2 H 1.985 0.04 2 926 86 88 LYS HB3 H 1.985 0.04 2 927 86 88 LYS HG2 H 1.529 0.04 2 928 86 88 LYS HG3 H 1.529 0.04 2 929 86 88 LYS HD2 H 1.691 0.04 2 930 86 88 LYS HD3 H 1.691 0.04 2 931 86 88 LYS HE2 H 2.971 0.04 2 932 86 88 LYS HE3 H 2.971 0.04 2 933 86 88 LYS C C 178.398 0.40 1 934 86 88 LYS CA C 59.077 0.40 1 935 86 88 LYS CB C 32.312 0.40 1 936 86 88 LYS CG C 24.956 0.40 1 937 86 88 LYS CD C 29.008 0.40 1 938 86 88 LYS CE C 42.033 0.40 1 939 86 88 LYS N N 121.821 0.40 1 940 87 89 GLU H H 7.838 0.04 1 941 87 89 GLU HA H 4.310 0.04 1 942 87 89 GLU HB2 H 2.226 0.04 2 943 87 89 GLU HB3 H 1.985 0.04 2 944 87 89 GLU HG2 H 2.484 0.04 2 945 87 89 GLU HG3 H 2.331 0.04 2 946 87 89 GLU C C 176.426 0.40 1 947 87 89 GLU CA C 56.142 0.40 1 948 87 89 GLU CB C 30.477 0.40 1 949 87 89 GLU CG C 36.630 0.40 1 950 87 89 GLU N N 115.576 0.40 1 951 88 90 GLY H H 7.992 0.04 1 952 88 90 GLY HA2 H 4.085 0.04 2 953 88 90 GLY HA3 H 4.085 0.04 2 954 88 90 GLY C C 175.605 0.40 1 955 88 90 GLY CA C 46.145 0.40 1 956 88 90 GLY N N 108.702 0.40 1 957 89 91 LYS H H 8.047 0.04 1 958 89 91 LYS HA H 4.326 0.04 1 959 89 91 LYS HB2 H 1.943 0.04 2 960 89 91 LYS HB3 H 1.644 0.04 2 961 89 91 LYS HG2 H 1.386 0.04 2 962 89 91 LYS HG3 H 1.386 0.04 2 963 89 91 LYS HD2 H 1.644 0.04 2 964 89 91 LYS HD3 H 1.644 0.04 2 965 89 91 LYS HE2 H 2.951 0.04 2 966 89 91 LYS HE3 H 2.951 0.04 2 967 89 91 LYS C C 177.138 0.40 1 968 89 91 LYS CA C 56.417 0.40 1 969 89 91 LYS CB C 35.247 0.40 1 970 89 91 LYS CG C 25.535 0.40 1 971 89 91 LYS CD C 29.008 0.40 1 972 89 91 LYS CE C 42.226 0.40 1 973 89 91 LYS N N 117.435 0.40 1 974 90 92 LEU H H 7.582 0.04 1 975 90 92 LEU HA H 3.953 0.04 1 976 90 92 LEU HB2 H 1.894 0.04 2 977 90 92 LEU HB3 H 1.096 0.04 2 978 90 92 LEU HG H 1.433 0.04 1 979 90 92 LEU HD1 H 0.727 0.04 2 980 90 92 LEU HD2 H 0.727 0.04 2 981 90 92 LEU C C 177.138 0.40 1 982 90 92 LEU CA C 57.426 0.40 1 983 90 92 LEU CB C 41.300 0.40 1 984 90 92 LEU CG C 26.885 0.40 1 985 90 92 LEU CD1 C 25.342 0.40 2 986 90 92 LEU CD2 C 23.412 0.40 2 987 90 92 LEU N N 121.721 0.40 1 988 91 93 ASP H H 8.194 0.04 1 989 91 93 ASP HA H 4.218 0.04 1 990 91 93 ASP HB2 H 2.591 0.04 2 991 91 93 ASP HB3 H 2.491 0.04 2 992 91 93 ASP C C 178.964 0.40 1 993 91 93 ASP CA C 57.885 0.40 1 994 91 93 ASP CB C 40.016 0.40 1 995 91 93 ASP N N 118.112 0.40 1 996 92 94 GLY H H 8.271 0.04 1 997 92 94 GLY HA2 H 3.886 0.04 2 998 92 94 GLY HA3 H 3.795 0.04 2 999 92 94 GLY C C 175.988 0.40 1 1000 92 94 GLY CA C 46.328 0.40 1 1001 92 94 GLY N N 107.092 0.40 1 1002 93 95 LEU H H 7.475 0.04 1 1003 93 95 LEU HA H 4.252 0.04 1 1004 93 95 LEU HB2 H 1.943 0.04 2 1005 93 95 LEU HB3 H 1.404 0.04 2 1006 93 95 LEU HG H 1.844 0.04 1 1007 93 95 LEU HD1 H 0.841 0.04 2 1008 93 95 LEU HD2 H 0.841 0.04 2 1009 93 95 LEU C C 177.905 0.40 1 1010 93 95 LEU CA C 56.417 0.40 1 1011 93 95 LEU CB C 42.859 0.40 1 1012 93 95 LEU CG C 26.307 0.40 1 1013 93 95 LEU CD1 C 22.447 0.40 2 1014 93 95 LEU CD2 C 22.447 0.40 2 1015 93 95 LEU N N 120.552 0.40 1 1016 94 96 LEU H H 7.394 0.04 1 1017 94 96 LEU HA H 4.260 0.04 1 1018 94 96 LEU HB2 H 1.819 0.04 2 1019 94 96 LEU HB3 H 1.586 0.04 2 1020 94 96 LEU HG H 1.720 0.04 1 1021 94 96 LEU HD1 H 0.669 0.04 2 1022 94 96 LEU HD2 H 0.669 0.04 2 1023 94 96 LEU C C 175.806 0.40 1 1024 94 96 LEU CA C 54.491 0.40 1 1025 94 96 LEU CB C 42.401 0.40 1 1026 94 96 LEU CG C 26.403 0.40 1 1027 94 96 LEU N N 116.261 0.40 1 1028 95 97 SER H H 7.357 0.04 1 1029 95 97 SER C C 178.453 0.40 1 1030 95 97 SER CA C 60.637 0.40 1 1031 95 97 SER CB C 64.781 0.40 1 1032 95 97 SER N N 121.433 0.40 1 stop_ save_