data_17299 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Chemical shift assignments of the thioredoxin from the anaerobic bacteria Desulfovibrio vulgaris Hildenborough ; _BMRB_accession_number 17299 _BMRB_flat_file_name bmr17299.str _Entry_type original _Submission_date 2010-11-16 _Accession_date 2010-11-16 _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 Garcin Edwige B. . 2 Bornet Olivier . . 3 Sebban-Kreuzer Corinne . . 4 Guerlesquin Francoise . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 621 "13C chemical shifts" 460 "15N chemical shifts" 110 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-13 update BMRB 'update entry citation' 2011-02-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17300 'reduced thioredoxin' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N chemical shift assignments of the thioredoxin from the obligate anaerobe Desulfovibrio vulgaris Hildenborough.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21287302 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Garcin Edwige B. . 2 Bornet Olivier . . 3 Pieulle Laetitia . . 4 Guerlesquin Francoise . . 5 Sebban-Kreuzer Corinne . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 177 _Page_last 179 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name thioredoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label thioredoxin $Thioredoxin 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_Thioredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Thioredoxin _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; HHHHHHMAAQITDATFEASV LKSAIPVLIDFWAPWCGPCR AMGPVIDELAAEYEGKVLIV KMNVDDNPATPSKYGIRAIP TLILFKNGEVVEQVTGAVSK SSIKDMIAQKALG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -5 HIS 2 -4 HIS 3 -3 HIS 4 -2 HIS 5 -1 HIS 6 0 HIS 7 1 MET 8 2 ALA 9 3 ALA 10 4 GLN 11 5 ILE 12 6 THR 13 7 ASP 14 8 ALA 15 9 THR 16 10 PHE 17 11 GLU 18 12 ALA 19 13 SER 20 14 VAL 21 15 LEU 22 16 LYS 23 17 SER 24 18 ALA 25 19 ILE 26 20 PRO 27 21 VAL 28 22 LEU 29 23 ILE 30 24 ASP 31 25 PHE 32 26 TRP 33 27 ALA 34 28 PRO 35 29 TRP 36 30 CYS 37 31 GLY 38 32 PRO 39 33 CYS 40 34 ARG 41 35 ALA 42 36 MET 43 37 GLY 44 38 PRO 45 39 VAL 46 40 ILE 47 41 ASP 48 42 GLU 49 43 LEU 50 44 ALA 51 45 ALA 52 46 GLU 53 47 TYR 54 48 GLU 55 49 GLY 56 50 LYS 57 51 VAL 58 52 LEU 59 53 ILE 60 54 VAL 61 55 LYS 62 56 MET 63 57 ASN 64 58 VAL 65 59 ASP 66 60 ASP 67 61 ASN 68 62 PRO 69 63 ALA 70 64 THR 71 65 PRO 72 66 SER 73 67 LYS 74 68 TYR 75 69 GLY 76 70 ILE 77 71 ARG 78 72 ALA 79 73 ILE 80 74 PRO 81 75 THR 82 76 LEU 83 77 ILE 84 78 LEU 85 79 PHE 86 80 LYS 87 81 ASN 88 82 GLY 89 83 GLU 90 84 VAL 91 85 VAL 92 86 GLU 93 87 GLN 94 88 VAL 95 89 THR 96 90 GLY 97 91 ALA 98 92 VAL 99 93 SER 100 94 LYS 101 95 SER 102 96 SER 103 97 ILE 104 98 LYS 105 99 ASP 106 100 MET 107 101 ILE 108 102 ALA 109 103 GLN 110 104 LYS 111 105 ALA 112 106 LEU 113 107 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-06 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 BMRB 17300 Thioredoxin 100.00 113 100.00 100.00 8.32e-77 GB AAS96315 "thioredoxin [Desulfovibrio vulgaris str. Hildenborough]" 94.69 107 100.00 100.00 3.28e-71 GB ABM28341 "thioredoxin [Desulfovibrio vulgaris DP4]" 94.69 107 100.00 100.00 3.28e-71 GB ADP86621 "thioredoxin [Desulfovibrio vulgaris RCH1]" 94.69 107 100.00 100.00 3.28e-71 REF WP_010939125 "thioredoxin [Desulfovibrio vulgaris]" 94.69 107 100.00 100.00 3.28e-71 REF YP_011056 "thioredoxin [Desulfovibrio vulgaris str. Hildenborough]" 94.69 107 100.00 100.00 3.28e-71 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $Thioredoxin 'Desulfovibrio vulgaris' 881 Bacteria . Desulfovibrio vulgaris Hildenborough DVU1839 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 $Thioredoxin 'recombinant technology' . Escherichia coli . pJF 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 $Thioredoxin 1 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' NaCl 100 mM 'natural abundance' 'Potassium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 5.5 . pH pressure 1 . atm temperature 290 . 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 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 external indirect . . . 0.1013291 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D HNCA' '3D HNHA' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name thioredoxin _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 7 MET H H 8.242 0.020 1 2 1 7 MET HA H 4.471 0.020 1 3 1 7 MET HB2 H 3.124 0.020 2 4 1 7 MET HB3 H 2.884 0.020 2 5 1 7 MET HG2 H 3.133 0.020 2 6 1 7 MET HG3 H 2.987 0.020 2 7 1 7 MET C C 173.783 0.3 1 8 1 7 MET CA C 54.008 0.3 1 9 1 7 MET CB C 30.557 0.3 1 10 1 7 MET CG C 29.165 0.3 1 11 1 7 MET N N 118.439 0.3 1 12 2 8 ALA H H 8.758 0.020 1 13 2 8 ALA HA H 4.227 0.020 1 14 2 8 ALA HB H 1.184 0.020 1 15 2 8 ALA C C 176.761 0.3 1 16 2 8 ALA CA C 51.948 0.3 1 17 2 8 ALA CB C 18.474 0.3 1 18 2 8 ALA N N 124.727 0.3 1 19 3 9 ALA H H 8.884 0.020 1 20 3 9 ALA HA H 4.179 0.020 1 21 3 9 ALA HB H 1.407 0.020 1 22 3 9 ALA C C 175.707 0.3 1 23 3 9 ALA CA C 51.782 0.3 1 24 3 9 ALA CB C 19.099 0.3 1 25 3 9 ALA N N 126.290 0.3 1 26 4 10 GLN H H 8.352 0.020 1 27 4 10 GLN HA H 5.089 0.020 1 28 4 10 GLN HB2 H 2.107 0.020 2 29 4 10 GLN HB3 H 2.018 0.020 2 30 4 10 GLN HG2 H 2.552 0.020 2 31 4 10 GLN HG3 H 2.276 0.020 2 32 4 10 GLN HE21 H 7.742 0.020 1 33 4 10 GLN HE22 H 6.662 0.020 1 34 4 10 GLN C C 176.524 0.3 1 35 4 10 GLN CA C 54.285 0.3 1 36 4 10 GLN CB C 29.923 0.3 1 37 4 10 GLN CG C 33.648 0.3 1 38 4 10 GLN N N 116.601 0.3 1 39 4 10 GLN NE2 N 112.538 0.3 1 40 5 11 ILE H H 8.830 0.020 1 41 5 11 ILE HA H 4.562 0.020 1 42 5 11 ILE HB H 1.724 0.020 1 43 5 11 ILE HG12 H 1.133 0.020 2 44 5 11 ILE HG13 H 1.085 0.020 2 45 5 11 ILE HG2 H 0.907 0.020 1 46 5 11 ILE HD1 H 0.713 0.020 1 47 5 11 ILE C C 174.389 0.3 1 48 5 11 ILE CA C 58.402 0.3 1 49 5 11 ILE CB C 39.930 0.3 1 50 5 11 ILE CG1 C 26.076 0.3 1 51 5 11 ILE CG2 C 17.703 0.3 1 52 5 11 ILE CD1 C 12.959 0.3 1 53 5 11 ILE N N 119.547 0.3 1 54 6 12 THR H H 7.507 0.020 1 55 6 12 THR HA H 4.799 0.020 1 56 6 12 THR HB H 5.246 0.020 1 57 6 12 THR HG2 H 1.189 0.020 1 58 6 12 THR C C 174.969 0.3 1 59 6 12 THR CA C 58.718 0.3 1 60 6 12 THR CB C 72.915 0.3 1 61 6 12 THR CG2 C 21.218 0.3 1 62 6 12 THR N N 111.444 0.3 1 63 7 13 ASP H H 8.816 0.020 1 64 7 13 ASP HA H 4.318 0.020 1 65 7 13 ASP HB2 H 2.831 0.020 2 66 7 13 ASP HB3 H 2.696 0.020 2 67 7 13 ASP C C 178.501 0.3 1 68 7 13 ASP CA C 58.126 0.3 1 69 7 13 ASP CB C 40.750 0.3 1 70 7 13 ASP N N 121.602 0.3 1 71 8 14 ALA H H 8.306 0.020 1 72 8 14 ALA HA H 4.313 0.020 1 73 8 14 ALA HB H 1.465 0.020 1 74 8 14 ALA C C 179.476 0.3 1 75 8 14 ALA CA C 54.118 0.3 1 76 8 14 ALA CB C 18.687 0.3 1 77 8 14 ALA N N 119.414 0.3 1 78 9 15 THR H H 7.616 0.020 1 79 9 15 THR HA H 4.641 0.020 1 80 9 15 THR HB H 4.593 0.020 1 81 9 15 THR HG2 H 1.148 0.020 1 82 9 15 THR C C 175.470 0.3 1 83 9 15 THR CA C 60.831 0.3 1 84 9 15 THR CB C 70.026 0.3 1 85 9 15 THR CG2 C 22.026 0.3 1 86 9 15 THR N N 106.444 0.3 1 87 10 16 PHE H H 7.867 0.020 1 88 10 16 PHE HA H 3.760 0.020 1 89 10 16 PHE HB2 H 3.231 0.020 2 90 10 16 PHE HB3 H 2.980 0.020 2 91 10 16 PHE HD1 H 6.965 0.020 1 92 10 16 PHE HD2 H 6.965 0.020 1 93 10 16 PHE HE1 H 6.803 0.020 1 94 10 16 PHE HE2 H 6.803 0.020 1 95 10 16 PHE HZ H 7.034 0.020 1 96 10 16 PHE C C 176.339 0.3 1 97 10 16 PHE CA C 62.275 0.3 1 98 10 16 PHE CB C 39.850 0.3 1 99 10 16 PHE CD1 C 131.427 0.3 1 100 10 16 PHE CE1 C 130.840 0.3 1 101 10 16 PHE CZ C 131.155 0.3 1 102 10 16 PHE N N 124.883 0.3 1 103 11 17 GLU H H 9.290 0.020 1 104 11 17 GLU HA H 3.396 0.020 1 105 11 17 GLU HB2 H 2.097 0.020 2 106 11 17 GLU HB3 H 2.030 0.020 2 107 11 17 GLU HG2 H 2.315 0.020 2 108 11 17 GLU HG3 H 2.054 0.020 2 109 11 17 GLU C C 177.209 0.3 1 110 11 17 GLU CA C 60.684 0.3 1 111 11 17 GLU CB C 28.497 0.3 1 112 11 17 GLU CG C 36.285 0.3 1 113 11 17 GLU N N 120.977 0.3 1 114 12 18 ALA H H 8.413 0.020 1 115 12 18 ALA HA H 3.788 0.020 1 116 12 18 ALA HB H 1.312 0.020 1 117 12 18 ALA C C 179.634 0.3 1 118 12 18 ALA CA C 54.602 0.3 1 119 12 18 ALA CB C 18.703 0.3 1 120 12 18 ALA N N 117.971 0.3 1 121 13 19 SER H H 8.086 0.020 1 122 13 19 SER HA H 4.156 0.020 1 123 13 19 SER HB2 H 3.694 0.020 2 124 13 19 SER HB3 H 3.591 0.020 2 125 13 19 SER C C 173.756 0.3 1 126 13 19 SER CA C 60.633 0.3 1 127 13 19 SER CB C 63.961 0.3 1 128 13 19 SER N N 108.631 0.3 1 129 14 20 VAL H H 7.804 0.020 1 130 14 20 VAL HA H 3.826 0.020 1 131 14 20 VAL HB H 0.773 0.020 1 132 14 20 VAL HG1 H 0.425 0.020 1 133 14 20 VAL HG2 H -0.316 0.020 1 134 14 20 VAL C C 177.525 0.3 1 135 14 20 VAL CA C 63.169 0.3 1 136 14 20 VAL CB C 30.953 0.3 1 137 14 20 VAL CG1 C 21.320 0.3 1 138 14 20 VAL CG2 C 19.279 0.3 1 139 14 20 VAL N N 115.742 0.3 1 140 15 21 LEU H H 6.787 0.020 1 141 15 21 LEU HA H 3.598 0.020 1 142 15 21 LEU HB2 H 2.041 0.020 2 143 15 21 LEU HB3 H 1.406 0.020 2 144 15 21 LEU HG H 1.021 0.020 1 145 15 21 LEU HD1 H 1.008 0.020 1 146 15 21 LEU HD2 H 0.592 0.020 1 147 15 21 LEU C C 178.843 0.3 1 148 15 21 LEU CA C 57.811 0.3 1 149 15 21 LEU CB C 39.034 0.3 1 150 15 21 LEU CG C 25.457 0.3 1 151 15 21 LEU CD1 C 25.096 0.3 1 152 15 21 LEU CD2 C 21.671 0.3 1 153 15 21 LEU N N 117.070 0.3 1 154 16 22 LYS H H 6.992 0.020 1 155 16 22 LYS HA H 4.271 0.020 1 156 16 22 LYS HB2 H 2.024 0.020 2 157 16 22 LYS HB3 H 1.744 0.020 2 158 16 22 LYS HG2 H 1.348 0.020 2 159 16 22 LYS HG3 H 1.205 0.020 2 160 16 22 LYS HD2 H 1.534 0.020 2 161 16 22 LYS HD3 H 1.470 0.020 2 162 16 22 LYS HE2 H 2.840 0.020 2 163 16 22 LYS HE3 H 2.815 0.020 2 164 16 22 LYS C C 176.076 0.3 1 165 16 22 LYS CA C 54.533 0.3 1 166 16 22 LYS CB C 31.151 0.3 1 167 16 22 LYS CG C 24.818 0.3 1 168 16 22 LYS CD C 28.383 0.3 1 169 16 22 LYS CE C 41.460 0.3 1 170 16 22 LYS N N 113.085 0.3 1 171 17 23 SER H H 6.443 0.020 1 172 17 23 SER HA H 4.083 0.020 1 173 17 23 SER HB2 H 3.902 0.020 2 174 17 23 SER HB3 H 3.731 0.020 2 175 17 23 SER C C 176.814 0.3 1 176 17 23 SER CA C 58.019 0.3 1 177 17 23 SER CB C 63.446 0.3 1 178 17 23 SER N N 111.679 0.3 1 179 18 24 ALA H H 9.306 0.020 1 180 18 24 ALA HA H 4.389 0.020 1 181 18 24 ALA HB H 1.471 0.020 1 182 18 24 ALA C C 177.604 0.3 1 183 18 24 ALA CA C 53.413 0.3 1 184 18 24 ALA CB C 18.687 0.3 1 185 18 24 ALA N N 132.541 0.3 1 186 19 25 ILE H H 7.382 0.020 1 187 19 25 ILE HA H 4.870 0.020 1 188 19 25 ILE HB H 2.085 0.020 1 189 19 25 ILE HG12 H 0.825 0.020 2 190 19 25 ILE HG13 H 0.776 0.020 2 191 19 25 ILE HG2 H 0.858 0.020 1 192 19 25 ILE HD1 H 0.538 0.020 1 193 19 25 ILE CA C 58.534 0.3 1 194 19 25 ILE CB C 37.291 0.3 1 195 19 25 ILE CG1 C 24.091 0.3 1 196 19 25 ILE CG2 C 17.705 0.3 1 197 19 25 ILE CD1 C 13.574 0.3 1 198 19 25 ILE N N 109.882 0.3 1 199 20 26 PRO HA H 4.751 0.020 1 200 20 26 PRO HB2 H 2.287 0.020 2 201 20 26 PRO HB3 H 1.743 0.020 2 202 20 26 PRO HG2 H 2.238 0.020 2 203 20 26 PRO HG3 H 1.973 0.020 2 204 20 26 PRO HD2 H 4.045 0.020 2 205 20 26 PRO HD3 H 3.995 0.020 2 206 20 26 PRO C C 172.939 0.3 1 207 20 26 PRO CA C 63.347 0.3 1 208 20 26 PRO CB C 32.062 0.3 1 209 20 26 PRO CG C 28.489 0.3 1 210 20 26 PRO CD C 50.618 0.3 1 211 21 27 VAL H H 8.669 0.020 1 212 21 27 VAL HA H 5.296 0.020 1 213 21 27 VAL HB H 1.927 0.020 1 214 21 27 VAL HG1 H 1.189 0.020 1 215 21 27 VAL HG2 H 0.810 0.020 1 216 21 27 VAL C C 174.020 0.3 1 217 21 27 VAL CA C 59.405 0.3 1 218 21 27 VAL CB C 35.807 0.3 1 219 21 27 VAL CG1 C 21.857 0.3 1 220 21 27 VAL CG2 C 20.652 0.3 1 221 21 27 VAL N N 119.410 0.3 1 222 22 28 LEU H H 9.365 0.020 1 223 22 28 LEU HA H 5.345 0.020 1 224 22 28 LEU HB2 H 1.917 0.020 2 225 22 28 LEU HB3 H 0.827 0.020 2 226 22 28 LEU HG H 1.254 0.020 1 227 22 28 LEU HD1 H 0.704 0.020 1 228 22 28 LEU HD2 H 0.628 0.020 1 229 22 28 LEU C C 173.941 0.3 1 230 22 28 LEU CA C 52.562 0.3 1 231 22 28 LEU CB C 45.749 0.3 1 232 22 28 LEU CG C 26.240 0.3 1 233 22 28 LEU CD1 C 25.243 0.3 1 234 22 28 LEU CD2 C 26.009 0.3 1 235 22 28 LEU N N 129.415 0.3 1 236 23 29 ILE H H 9.150 0.020 1 237 23 29 ILE HA H 4.710 0.020 1 238 23 29 ILE HB H 1.430 0.020 1 239 23 29 ILE HG12 H 1.318 0.020 2 240 23 29 ILE HG13 H 1.166 0.020 2 241 23 29 ILE HG2 H 0.755 0.020 1 242 23 29 ILE HD1 H 0.284 0.020 1 243 23 29 ILE C C 173.598 0.3 1 244 23 29 ILE CA C 58.691 0.3 1 245 23 29 ILE CB C 40.838 0.3 1 246 23 29 ILE CG1 C 26.802 0.3 1 247 23 29 ILE CG2 C 16.644 0.3 1 248 23 29 ILE CD1 C 15.672 0.3 1 249 23 29 ILE N N 123.477 0.3 1 250 24 30 ASP H H 8.539 0.020 1 251 24 30 ASP HA H 5.038 0.020 1 252 24 30 ASP HB2 H 2.814 0.020 2 253 24 30 ASP HB3 H 2.217 0.020 2 254 24 30 ASP C C 174.336 0.3 1 255 24 30 ASP CA C 50.689 0.3 1 256 24 30 ASP CB C 39.074 0.3 1 257 24 30 ASP N N 123.086 0.3 1 258 25 31 PHE H H 9.353 0.020 1 259 25 31 PHE HA H 5.324 0.020 1 260 25 31 PHE HB2 H 3.233 0.020 2 261 25 31 PHE HB3 H 2.722 0.020 2 262 25 31 PHE HD1 H 7.142 0.020 1 263 25 31 PHE HD2 H 7.142 0.020 1 264 25 31 PHE HE1 H 6.640 0.020 1 265 25 31 PHE HE2 H 6.640 0.020 1 266 25 31 PHE HZ H 6.752 0.020 1 267 25 31 PHE C C 173.862 0.3 1 268 25 31 PHE CA C 58.420 0.3 1 269 25 31 PHE CB C 38.714 0.3 1 270 25 31 PHE CD1 C 132.201 0.3 1 271 25 31 PHE CZ C 127.761 0.3 1 272 25 31 PHE N N 127.540 0.3 1 273 26 32 TRP H H 8.619 0.020 1 274 26 32 TRP HA H 5.041 0.020 1 275 26 32 TRP HB2 H 3.049 0.020 2 276 26 32 TRP HB3 H 2.903 0.020 2 277 26 32 TRP HD1 H 7.229 0.020 1 278 26 32 TRP HE1 H 10.761 0.020 1 279 26 32 TRP HE3 H 6.784 0.020 1 280 26 32 TRP HZ2 H 7.521 0.020 1 281 26 32 TRP HZ3 H 7.210 0.020 1 282 26 32 TRP HH2 H 6.881 0.020 1 283 26 32 TRP C C 171.384 0.3 1 284 26 32 TRP CA C 54.544 0.3 1 285 26 32 TRP CB C 33.119 0.3 1 286 26 32 TRP CD1 C 126.375 0.3 1 287 26 32 TRP CE3 C 118.289 0.3 1 288 26 32 TRP CZ2 C 114.540 0.3 1 289 26 32 TRP CZ3 C 124.796 0.3 1 290 26 32 TRP CH2 C 119.152 0.3 1 291 26 32 TRP N N 120.820 0.3 1 292 26 32 TRP NE1 N 130.900 0.3 1 293 27 33 ALA H H 6.411 0.020 1 294 27 33 ALA HA H 3.280 0.020 1 295 27 33 ALA HB H 0.288 0.020 1 296 27 33 ALA CA C 50.681 0.3 1 297 27 33 ALA CB C 19.891 0.3 1 298 27 33 ALA N N 116.367 0.3 1 299 28 34 PRO HA H 4.383 0.020 1 300 28 34 PRO HB2 H 2.517 0.020 2 301 28 34 PRO HB3 H 2.393 0.020 2 302 28 34 PRO HG2 H 2.073 0.020 2 303 28 34 PRO HG3 H 1.925 0.020 2 304 28 34 PRO HD2 H 3.401 0.020 2 305 28 34 PRO HD3 H 2.736 0.020 2 306 28 34 PRO C C 175.786 0.3 1 307 28 34 PRO CA C 65.205 0.3 1 308 28 34 PRO CB C 31.943 0.3 1 309 28 34 PRO CG C 27.480 0.3 1 310 28 34 PRO CD C 50.903 0.3 1 311 29 35 TRP H H 6.318 0.020 1 312 29 35 TRP HA H 4.525 0.020 1 313 29 35 TRP HB2 H 3.628 0.020 2 314 29 35 TRP HB3 H 3.136 0.020 2 315 29 35 TRP HD1 H 7.392 0.020 1 316 29 35 TRP HE1 H 11.903 0.020 1 317 29 35 TRP HZ2 H 7.300 0.020 1 318 29 35 TRP HZ3 H 7.106 0.020 1 319 29 35 TRP HH2 H 7.171 0.020 1 320 29 35 TRP C C 175.470 0.3 1 321 29 35 TRP CA C 53.612 0.3 1 322 29 35 TRP CB C 28.735 0.3 1 323 29 35 TRP CD1 C 128.969 0.3 1 324 29 35 TRP CZ2 C 115.302 0.3 1 325 29 35 TRP CZ3 C 119.749 0.3 1 326 29 35 TRP CH2 C 125.055 0.3 1 327 29 35 TRP N N 111.266 0.3 1 328 29 35 TRP NE1 N 137.150 0.3 1 329 30 36 CYS H H 6.852 0.020 1 330 30 36 CYS HA H 4.656 0.020 1 331 30 36 CYS HB2 H 2.907 0.020 2 332 30 36 CYS HB3 H 2.828 0.020 2 333 30 36 CYS C C 174.310 0.3 1 334 30 36 CYS CA C 53.295 0.3 1 335 30 36 CYS CB C 43.484 0.3 1 336 30 36 CYS N N 121.289 0.3 1 337 31 37 GLY H H 9.663 0.020 1 338 31 37 GLY HA2 H 4.287 0.020 2 339 31 37 GLY HA3 H 3.928 0.020 2 340 31 37 GLY CA C 48.683 0.3 1 341 31 37 GLY N N 121.445 0.3 1 342 32 38 PRO HA H 4.442 0.020 1 343 32 38 PRO HB2 H 2.515 0.020 2 344 32 38 PRO HB3 H 1.855 0.020 2 345 32 38 PRO HG2 H 2.259 0.020 2 346 32 38 PRO HG3 H 2.037 0.020 2 347 32 38 PRO HD2 H 3.857 0.020 2 348 32 38 PRO HD3 H 3.560 0.020 2 349 32 38 PRO C C 178.290 0.3 1 350 32 38 PRO CA C 64.543 0.3 1 351 32 38 PRO CB C 31.943 0.3 1 352 32 38 PRO CG C 28.046 0.3 1 353 32 38 PRO CD C 51.283 0.3 1 354 33 39 CYS H H 8.117 0.020 1 355 33 39 CYS HA H 4.500 0.020 1 356 33 39 CYS HB2 H 4.205 0.020 2 357 33 39 CYS HB3 H 3.357 0.020 2 358 33 39 CYS C C 176.946 0.3 1 359 33 39 CYS CA C 62.603 0.3 1 360 33 39 CYS CB C 34.558 0.3 1 361 33 39 CYS N N 110.038 0.3 1 362 34 40 ARG H H 8.211 0.020 1 363 34 40 ARG HA H 4.059 0.020 1 364 34 40 ARG HB2 H 2.115 0.020 2 365 34 40 ARG HB3 H 1.935 0.020 2 366 34 40 ARG HG2 H 2.034 0.020 2 367 34 40 ARG HG3 H 1.617 0.020 2 368 34 40 ARG HD2 H 3.514 0.020 2 369 34 40 ARG HD3 H 3.296 0.020 2 370 34 40 ARG HE H 7.397 0.020 1 371 34 40 ARG C C 179.871 0.3 1 372 34 40 ARG CA C 59.405 0.3 1 373 34 40 ARG CB C 29.567 0.3 1 374 34 40 ARG CG C 27.438 0.3 1 375 34 40 ARG CD C 43.381 0.3 1 376 34 40 ARG N N 121.289 0.3 1 377 34 40 ARG NE N 83.199 0.3 1 378 35 41 ALA H H 7.804 0.020 1 379 35 41 ALA HA H 4.147 0.020 1 380 35 41 ALA HB H 1.465 0.020 1 381 35 41 ALA C C 179.239 0.3 1 382 35 41 ALA CA C 54.285 0.3 1 383 35 41 ALA CB C 17.752 0.3 1 384 35 41 ALA N N 120.664 0.3 1 385 36 42 MET H H 7.209 0.020 1 386 36 42 MET HA H 4.251 0.020 1 387 36 42 MET HB2 H 2.040 0.020 2 388 36 42 MET HB3 H 2.008 0.020 2 389 36 42 MET HG2 H 2.612 0.020 2 390 36 42 MET HG3 H 2.592 0.020 2 391 36 42 MET HE H 2.015 0.020 1 392 36 42 MET C C 176.998 0.3 1 393 36 42 MET CA C 56.345 0.3 1 394 36 42 MET CB C 33.409 0.3 1 395 36 42 MET CG C 31.494 0.3 1 396 36 42 MET CE C 15.552 0.3 1 397 36 42 MET N N 114.335 0.3 1 398 37 43 GLY H H 7.507 0.020 1 399 37 43 GLY HA2 H 3.968 0.020 2 400 37 43 GLY HA3 H 3.283 0.020 2 401 37 43 GLY CA C 48.942 0.3 1 402 37 43 GLY N N 107.225 0.3 1 403 38 44 PRO HA H 4.357 0.020 1 404 38 44 PRO HB2 H 2.388 0.020 2 405 38 44 PRO HB3 H 1.853 0.020 2 406 38 44 PRO HG2 H 2.048 0.020 2 407 38 44 PRO HG3 H 1.900 0.020 2 408 38 44 PRO HD2 H 3.716 0.020 2 409 38 44 PRO HD3 H 3.565 0.020 2 410 38 44 PRO C C 179.159 0.3 1 411 38 44 PRO CA C 64.888 0.3 1 412 38 44 PRO CB C 31.864 0.3 1 413 38 44 PRO CG C 27.729 0.3 1 414 38 44 PRO CD C 51.283 0.3 1 415 39 45 VAL H H 6.740 0.020 1 416 39 45 VAL HA H 3.682 0.020 1 417 39 45 VAL HB H 2.265 0.020 1 418 39 45 VAL HG1 H 1.088 0.020 1 419 39 45 VAL HG2 H 0.845 0.020 1 420 39 45 VAL C C 177.710 0.3 1 421 39 45 VAL CA C 65.579 0.3 1 422 39 45 VAL CB C 31.684 0.3 1 423 39 45 VAL CG1 C 21.884 0.3 1 424 39 45 VAL CG2 C 20.230 0.3 1 425 39 45 VAL N N 117.695 0.3 1 426 40 46 ILE H H 7.898 0.020 1 427 40 46 ILE HA H 3.645 0.020 1 428 40 46 ILE HB H 2.127 0.020 1 429 40 46 ILE HG12 H 1.565 0.020 2 430 40 46 ILE HG13 H 1.190 0.020 2 431 40 46 ILE HG2 H 0.587 0.020 1 432 40 46 ILE HD1 H 0.525 0.020 1 433 40 46 ILE C C 177.710 0.3 1 434 40 46 ILE CA C 61.505 0.3 1 435 40 46 ILE CB C 34.399 0.3 1 436 40 46 ILE CG1 C 25.919 0.3 1 437 40 46 ILE CG2 C 16.533 0.3 1 438 40 46 ILE CD1 C 7.978 0.3 1 439 40 46 ILE N N 120.429 0.3 1 440 41 47 ASP H H 7.880 0.020 1 441 41 47 ASP HA H 4.289 0.020 1 442 41 47 ASP HB2 H 2.817 0.020 2 443 41 47 ASP HB3 H 2.700 0.020 2 444 41 47 ASP C C 178.395 0.3 1 445 41 47 ASP CA C 58.019 0.3 1 446 41 47 ASP CB C 40.223 0.3 1 447 41 47 ASP N N 119.455 0.3 1 448 42 48 GLU H H 7.914 0.020 1 449 42 48 GLU HA H 3.968 0.020 1 450 42 48 GLU HB2 H 2.216 0.020 2 451 42 48 GLU HB3 H 2.026 0.020 2 452 42 48 GLU HG2 H 2.512 0.020 2 453 42 48 GLU HG3 H 2.228 0.020 2 454 42 48 GLU C C 180.187 0.3 1 455 42 48 GLU CA C 58.783 0.3 1 456 42 48 GLU CB C 29.131 0.3 1 457 42 48 GLU CG C 35.545 0.3 1 458 42 48 GLU N N 119.953 0.3 1 459 43 49 LEU H H 8.539 0.020 1 460 43 49 LEU HA H 4.138 0.020 1 461 43 49 LEU HB2 H 1.970 0.020 2 462 43 49 LEU HB3 H 1.251 0.020 2 463 43 49 LEU HG H 1.927 0.020 1 464 43 49 LEU HD1 H 0.774 0.020 1 465 43 49 LEU HD2 H 0.908 0.020 1 466 43 49 LEU C C 178.290 0.3 1 467 43 49 LEU CA C 57.415 0.3 1 468 43 49 LEU CB C 42.005 0.3 1 469 43 49 LEU CG C 26.145 0.3 1 470 43 49 LEU CD1 C 27.095 0.3 1 471 43 49 LEU CD2 C 23.787 0.3 1 472 43 49 LEU N N 119.805 0.3 1 473 44 50 ALA H H 8.727 0.020 1 474 44 50 ALA HA H 4.169 0.020 1 475 44 50 ALA HB H 1.532 0.020 1 476 44 50 ALA C C 180.345 0.3 1 477 44 50 ALA CA C 54.346 0.3 1 478 44 50 ALA CB C 17.298 0.3 1 479 44 50 ALA N N 121.758 0.3 1 480 45 51 ALA H H 7.194 0.020 1 481 45 51 ALA HA H 4.073 0.020 1 482 45 51 ALA HB H 1.328 0.020 1 483 45 51 ALA C C 180.056 0.3 1 484 45 51 ALA CA C 54.295 0.3 1 485 45 51 ALA CB C 17.990 0.3 1 486 45 51 ALA N N 118.005 0.3 1 487 46 52 GLU H H 7.992 0.020 1 488 46 52 GLU HA H 3.827 0.020 1 489 46 52 GLU HB2 H 1.984 0.020 2 490 46 52 GLU HB3 H 1.832 0.020 2 491 46 52 GLU HG2 H 2.125 0.020 2 492 46 52 GLU HG3 H 1.601 0.020 2 493 46 52 GLU C C 178.527 0.3 1 494 46 52 GLU CA C 58.930 0.3 1 495 46 52 GLU CB C 29.527 0.3 1 496 46 52 GLU CG C 34.912 0.3 1 497 46 52 GLU N N 119.492 0.3 1 498 47 53 TYR H H 8.265 0.020 1 499 47 53 TYR HA H 4.386 0.020 1 500 47 53 TYR HB2 H 3.495 0.020 2 501 47 53 TYR HB3 H 2.678 0.020 2 502 47 53 TYR HD1 H 6.637 0.020 1 503 47 53 TYR HD2 H 6.637 0.020 1 504 47 53 TYR HE1 H 7.134 0.020 1 505 47 53 TYR HE2 H 7.134 0.020 1 506 47 53 TYR C C 174.099 0.3 1 507 47 53 TYR CA C 58.920 0.3 1 508 47 53 TYR CB C 37.608 0.3 1 509 47 53 TYR CE1 C 120.079 0.3 1 510 47 53 TYR N N 112.851 0.3 1 511 48 54 GLU H H 7.019 0.020 1 512 48 54 GLU HA H 4.106 0.020 1 513 48 54 GLU HB2 H 2.247 0.020 2 514 48 54 GLU HB3 H 1.935 0.020 2 515 48 54 GLU HG2 H 2.316 0.020 2 516 48 54 GLU HG3 H 2.242 0.020 2 517 48 54 GLU C C 177.130 0.3 1 518 48 54 GLU CA C 58.661 0.3 1 519 48 54 GLU CB C 29.162 0.3 1 520 48 54 GLU CG C 34.959 0.3 1 521 48 54 GLU N N 123.321 0.3 1 522 49 55 GLY H H 9.400 0.020 1 523 49 55 GLY HA2 H 4.322 0.020 2 524 49 55 GLY HA3 H 3.594 0.020 2 525 49 55 GLY C C 173.282 0.3 1 526 49 55 GLY CA C 45.174 0.3 1 527 49 55 GLY N N 116.523 0.3 1 528 50 56 LYS H H 8.586 0.020 1 529 50 56 LYS HA H 4.516 0.020 1 530 50 56 LYS HB2 H 1.926 0.020 2 531 50 56 LYS HB3 H 1.904 0.020 2 532 50 56 LYS HG2 H 1.441 0.020 2 533 50 56 LYS HG3 H 1.363 0.020 2 534 50 56 LYS HD2 H 1.729 0.020 2 535 50 56 LYS HD3 H 1.628 0.020 2 536 50 56 LYS HE2 H 2.976 0.020 2 537 50 56 LYS HE3 H 2.908 0.020 2 538 50 56 LYS C C 175.654 0.3 1 539 50 56 LYS CA C 57.177 0.3 1 540 50 56 LYS CB C 34.994 0.3 1 541 50 56 LYS CG C 24.877 0.3 1 542 50 56 LYS CD C 29.102 0.3 1 543 50 56 LYS CE C 41.883 0.3 1 544 50 56 LYS N N 119.414 0.3 1 545 51 57 VAL H H 8.195 0.020 1 546 51 57 VAL HA H 4.134 0.020 1 547 51 57 VAL HB H 1.650 0.020 1 548 51 57 VAL HG1 H 0.696 0.020 1 549 51 57 VAL HG2 H 0.477 0.020 1 550 51 57 VAL C C 174.389 0.3 1 551 51 57 VAL CA C 60.752 0.3 1 552 51 57 VAL CB C 36.103 0.3 1 553 51 57 VAL CG1 C 22.287 0.3 1 554 51 57 VAL CG2 C 20.124 0.3 1 555 51 57 VAL N N 116.445 0.3 1 556 52 58 LEU H H 9.056 0.020 1 557 52 58 LEU HA H 4.349 0.020 1 558 52 58 LEU HB2 H 1.991 0.020 2 559 52 58 LEU HB3 H 1.277 0.020 2 560 52 58 LEU HG H 1.341 0.020 1 561 52 58 LEU HD1 H 0.816 0.020 1 562 52 58 LEU HD2 H 0.872 0.020 1 563 52 58 LEU C C 173.809 0.3 1 564 52 58 LEU CA C 54.567 0.3 1 565 52 58 LEU CB C 41.456 0.3 1 566 52 58 LEU CG C 27.162 0.3 1 567 52 58 LEU CD1 C 25.114 0.3 1 568 52 58 LEU CD2 C 23.235 0.3 1 569 52 58 LEU N N 130.275 0.3 1 570 53 59 ILE H H 7.830 0.020 1 571 53 59 ILE HA H 5.191 0.020 1 572 53 59 ILE HB H 1.642 0.020 1 573 53 59 ILE HG12 H 1.554 0.020 2 574 53 59 ILE HG13 H 0.931 0.020 2 575 53 59 ILE HG2 H 0.782 0.020 1 576 53 59 ILE HD1 H 0.559 0.020 1 577 53 59 ILE C C 174.600 0.3 1 578 53 59 ILE CA C 61.049 0.3 1 579 53 59 ILE CB C 37.209 0.3 1 580 53 59 ILE CG1 C 27.253 0.3 1 581 53 59 ILE CG2 C 16.744 0.3 1 582 53 59 ILE CD1 C 12.942 0.3 1 583 53 59 ILE N N 129.181 0.3 1 584 54 60 VAL H H 8.618 0.020 1 585 54 60 VAL HA H 5.086 0.020 1 586 54 60 VAL HB H 2.104 0.020 1 587 54 60 VAL HG1 H 0.731 0.020 1 588 54 60 VAL HG2 H 0.424 0.020 1 589 54 60 VAL C C 174.020 0.3 1 590 54 60 VAL CA C 57.979 0.3 1 591 54 60 VAL CB C 36.935 0.3 1 592 54 60 VAL CG1 C 22.568 0.3 1 593 54 60 VAL CG2 C 18.370 0.3 1 594 54 60 VAL N N 117.617 0.3 1 595 55 61 LYS H H 8.790 0.020 1 596 55 61 LYS HA H 5.186 0.020 1 597 55 61 LYS HB2 H 1.780 0.020 2 598 55 61 LYS HB3 H 1.596 0.020 2 599 55 61 LYS HG2 H 1.193 0.020 2 600 55 61 LYS HG3 H 1.159 0.020 2 601 55 61 LYS HD2 H 1.094 0.020 2 602 55 61 LYS HD3 H 0.990 0.020 2 603 55 61 LYS HE2 H 2.298 0.020 2 604 55 61 LYS HE3 H 2.255 0.020 2 605 55 61 LYS C C 174.626 0.3 1 606 55 61 LYS CA C 54.256 0.3 1 607 55 61 LYS CB C 37.291 0.3 1 608 55 61 LYS CG C 25.089 0.3 1 609 55 61 LYS CD C 29.736 0.3 1 610 55 61 LYS CE C 41.359 0.3 1 611 55 61 LYS N N 117.171 0.3 1 612 56 62 MET H H 8.821 0.020 1 613 56 62 MET HA H 4.701 0.020 1 614 56 62 MET HB2 H 1.453 0.020 2 615 56 62 MET HB3 H 1.380 0.020 2 616 56 62 MET HG2 H 2.252 0.020 2 617 56 62 MET HG3 H 2.176 0.020 2 618 56 62 MET HE H 1.836 0.020 1 619 56 62 MET C C 172.808 0.3 1 620 56 62 MET CA C 55.332 0.3 1 621 56 62 MET CB C 37.374 0.3 1 622 56 62 MET CG C 32.650 0.3 1 623 56 62 MET CE C 17.884 0.3 1 624 56 62 MET N N 118.945 0.3 1 625 57 63 ASN H H 8.946 0.020 1 626 57 63 ASN HA H 3.828 0.020 1 627 57 63 ASN HB2 H 2.729 0.020 2 628 57 63 ASN HB3 H 2.435 0.020 2 629 57 63 ASN HD21 H 6.897 0.020 1 630 57 63 ASN HD22 H 6.760 0.020 1 631 57 63 ASN C C 178.211 0.3 1 632 57 63 ASN CA C 50.839 0.3 1 633 57 63 ASN CB C 37.130 0.3 1 634 57 63 ASN N N 127.227 0.3 1 635 57 63 ASN ND2 N 109.882 0.3 1 636 58 64 VAL H H 8.837 0.020 1 637 58 64 VAL HA H 4.009 0.020 1 638 58 64 VAL HB H 2.376 0.020 1 639 58 64 VAL HG1 H 1.136 0.020 1 640 58 64 VAL HG2 H 0.876 0.020 1 641 58 64 VAL C C 176.656 0.3 1 642 58 64 VAL CA C 63.683 0.3 1 643 58 64 VAL CB C 30.874 0.3 1 644 58 64 VAL CG1 C 23.294 0.3 1 645 58 64 VAL CG2 C 17.906 0.3 1 646 58 64 VAL N N 121.680 0.3 1 647 59 65 ASP H H 8.039 0.020 1 648 59 65 ASP HA H 4.396 0.020 1 649 59 65 ASP HB2 H 2.732 0.020 2 650 59 65 ASP HB3 H 2.565 0.020 2 651 59 65 ASP C C 177.815 0.3 1 652 59 65 ASP CA C 56.385 0.3 1 653 59 65 ASP CB C 39.391 0.3 1 654 59 65 ASP N N 121.680 0.3 1 655 60 66 ASP H H 6.552 0.020 1 656 60 66 ASP HA H 4.659 0.020 1 657 60 66 ASP HB2 H 2.856 0.020 2 658 60 66 ASP HB3 H 2.228 0.020 2 659 60 66 ASP C C 175.180 0.3 1 660 60 66 ASP CA C 53.612 0.3 1 661 60 66 ASP CB C 42.322 0.3 1 662 60 66 ASP N N 115.117 0.3 1 663 61 67 ASN H H 6.865 0.020 1 664 61 67 ASN HA H 5.192 0.020 1 665 61 67 ASN HB2 H 2.712 0.020 2 666 61 67 ASN HB3 H 2.667 0.020 2 667 61 67 ASN HD21 H 7.055 0.020 1 668 61 67 ASN CA C 51.750 0.3 1 669 61 67 ASN CB C 41.411 0.3 1 670 61 67 ASN N N 116.445 0.3 1 671 61 67 ASN ND2 N 119.648 0.3 1 672 62 68 PRO HA H 4.502 0.020 1 673 62 68 PRO HB2 H 2.278 0.020 2 674 62 68 PRO HB3 H 1.934 0.020 2 675 62 68 PRO HG2 H 1.991 0.020 2 676 62 68 PRO HG3 H 1.971 0.020 2 677 62 68 PRO HD2 H 3.805 0.020 2 678 62 68 PRO HD3 H 3.309 0.020 2 679 62 68 PRO C C 180.187 0.3 1 680 62 68 PRO CA C 63.214 0.3 1 681 62 68 PRO CB C 32.518 0.3 1 682 62 68 PRO CG C 26.571 0.3 1 683 62 68 PRO CD C 49.276 0.3 1 684 63 69 ALA H H 9.807 0.020 1 685 63 69 ALA HA H 4.142 0.020 1 686 63 69 ALA HB H 1.292 0.020 1 687 63 69 ALA C C 180.635 0.3 1 688 63 69 ALA CA C 55.283 0.3 1 689 63 69 ALA CB C 17.823 0.3 1 690 63 69 ALA N N 126.134 0.3 1 691 64 70 THR H H 9.453 0.020 1 692 64 70 THR HA H 3.734 0.020 1 693 64 70 THR HB H 4.171 0.020 1 694 64 70 THR HG2 H 0.331 0.020 1 695 64 70 THR CA C 69.110 0.3 1 696 64 70 THR CB C 65.394 0.3 1 697 64 70 THR CG2 C 19.043 0.3 1 698 64 70 THR N N 118.711 0.3 1 699 65 71 PRO HA H 3.782 0.020 1 700 65 71 PRO HB2 H 1.902 0.020 2 701 65 71 PRO HB3 H 1.748 0.020 2 702 65 71 PRO HG2 H 2.367 0.020 2 703 65 71 PRO HG3 H 1.889 0.020 2 704 65 71 PRO HD2 H 4.047 0.020 2 705 65 71 PRO HD3 H 3.585 0.020 2 706 65 71 PRO C C 178.184 0.3 1 707 65 71 PRO CA C 65.818 0.3 1 708 65 71 PRO CB C 29.765 0.3 1 709 65 71 PRO CG C 28.551 0.3 1 710 65 71 PRO CD C 51.213 0.3 1 711 66 72 SER H H 6.709 0.020 1 712 66 72 SER HA H 4.212 0.020 1 713 66 72 SER HB2 H 3.931 0.020 2 714 66 72 SER HB3 H 3.899 0.020 2 715 66 72 SER C C 177.657 0.3 1 716 66 72 SER CA C 60.990 0.3 1 717 66 72 SER CB C 62.337 0.3 1 718 66 72 SER N N 109.960 0.3 1 719 67 73 LYS H H 7.914 0.020 1 720 67 73 LYS HA H 3.817 0.020 1 721 67 73 LYS HB2 H 1.723 0.020 2 722 67 73 LYS HB3 H 1.681 0.020 2 723 67 73 LYS HG2 H 1.077 0.020 2 724 67 73 LYS HG3 H 0.703 0.020 2 725 67 73 LYS HD2 H 1.622 0.020 2 726 67 73 LYS HD3 H 1.472 0.020 2 727 67 73 LYS HE2 H 2.907 0.020 2 728 67 73 LYS HE3 H 2.805 0.020 2 729 67 73 LYS C C 177.789 0.3 1 730 67 73 LYS CA C 58.851 0.3 1 731 67 73 LYS CB C 31.785 0.3 1 732 67 73 LYS CG C 24.357 0.3 1 733 67 73 LYS CD C 28.891 0.3 1 734 67 73 LYS CE C 41.566 0.3 1 735 67 73 LYS N N 123.477 0.3 1 736 68 74 TYR H H 7.121 0.020 1 737 68 74 TYR HA H 4.296 0.020 1 738 68 74 TYR HB2 H 3.308 0.020 2 739 68 74 TYR HB3 H 2.058 0.020 2 740 68 74 TYR HD1 H 7.209 0.020 1 741 68 74 TYR HD2 H 7.209 0.020 1 742 68 74 TYR HE1 H 6.769 0.020 1 743 68 74 TYR HE2 H 6.769 0.020 1 744 68 74 TYR C C 174.811 0.3 1 745 68 74 TYR CA C 58.930 0.3 1 746 68 74 TYR CB C 37.767 0.3 1 747 68 74 TYR CD1 C 132.929 0.3 1 748 68 74 TYR CE1 C 119.001 0.3 1 749 68 74 TYR N N 113.163 0.3 1 750 69 75 GLY H H 7.519 0.020 1 751 69 75 GLY HA2 H 3.774 0.020 1 752 69 75 GLY HA3 H 3.774 0.020 1 753 69 75 GLY C C 174.784 0.3 1 754 69 75 GLY CA C 46.838 0.3 1 755 69 75 GLY N N 108.944 0.3 1 756 70 76 ILE H H 7.961 0.020 1 757 70 76 ILE HA H 3.727 0.020 1 758 70 76 ILE HB H 1.455 0.020 1 759 70 76 ILE HG12 H 0.773 0.020 2 760 70 76 ILE HG13 H 0.747 0.020 2 761 70 76 ILE HG2 H 0.506 0.020 1 762 70 76 ILE HD1 H -0.046 0.020 1 763 70 76 ILE C C 176.128 0.3 1 764 70 76 ILE CA C 61.346 0.3 1 765 70 76 ILE CB C 35.746 0.3 1 766 70 76 ILE CG1 C 26.779 0.3 1 767 70 76 ILE CG2 C 16.672 0.3 1 768 70 76 ILE CD1 C 11.278 0.3 1 769 70 76 ILE N N 118.890 0.3 1 770 71 77 ARG H H 8.722 0.020 1 771 71 77 ARG HA H 4.372 0.020 1 772 71 77 ARG HB2 H 1.887 0.020 2 773 71 77 ARG HB3 H 1.617 0.020 2 774 71 77 ARG HG2 H 1.511 0.020 1 775 71 77 ARG HG3 H 1.511 0.020 1 776 71 77 ARG HD2 H 3.106 0.020 1 777 71 77 ARG HD3 H 3.106 0.020 1 778 71 77 ARG HE H 7.145 0.020 1 779 71 77 ARG C C 174.837 0.3 1 780 71 77 ARG CA C 55.474 0.3 1 781 71 77 ARG CB C 31.389 0.3 1 782 71 77 ARG CG C 26.879 0.3 1 783 71 77 ARG CD C 42.744 0.3 1 784 71 77 ARG N N 128.165 0.3 1 785 71 77 ARG NE N 84.058 0.3 1 786 72 78 ALA H H 7.741 0.020 1 787 72 78 ALA HA H 4.602 0.020 1 788 72 78 ALA HB H 1.260 0.020 1 789 72 78 ALA C C 174.837 0.3 1 790 72 78 ALA CA C 51.179 0.3 1 791 72 78 ALA CB C 21.119 0.3 1 792 72 78 ALA N N 122.461 0.3 1 793 73 79 ILE H H 8.337 0.020 1 794 73 79 ILE HA H 4.553 0.020 1 795 73 79 ILE HB H 1.871 0.020 1 796 73 79 ILE HG12 H 1.352 0.020 2 797 73 79 ILE HG13 H 1.136 0.020 2 798 73 79 ILE HG2 H 0.700 0.020 1 799 73 79 ILE HD1 H 0.292 0.020 1 800 73 79 ILE CA C 57.930 0.3 1 801 73 79 ILE CB C 40.042 0.3 1 802 73 79 ILE CG1 C 23.978 0.3 1 803 73 79 ILE CG2 C 18.911 0.3 1 804 73 79 ILE CD1 C 15.993 0.3 1 805 73 79 ILE N N 114.179 0.3 1 806 74 80 PRO HA H 4.975 0.020 1 807 74 80 PRO HB2 H 2.776 0.020 2 808 74 80 PRO HB3 H 2.049 0.020 2 809 74 80 PRO HG2 H 1.796 0.020 2 810 74 80 PRO HG3 H 1.714 0.020 2 811 74 80 PRO HD2 H 3.569 0.020 2 812 74 80 PRO HD3 H 3.452 0.020 2 813 74 80 PRO C C 176.550 0.3 1 814 74 80 PRO CA C 62.762 0.3 1 815 74 80 PRO CB C 34.719 0.3 1 816 74 80 PRO CG C 24.485 0.3 1 817 74 80 PRO CD C 51.178 0.3 1 818 75 81 THR H H 8.002 0.020 1 819 75 81 THR HA H 5.328 0.020 1 820 75 81 THR HB H 3.903 0.020 1 821 75 81 THR HG2 H 1.138 0.020 1 822 75 81 THR C C 171.938 0.3 1 823 75 81 THR CA C 63.089 0.3 1 824 75 81 THR CB C 73.822 0.3 1 825 75 81 THR CG2 C 21.803 0.3 1 826 75 81 THR N N 118.320 0.3 1 827 76 82 LEU H H 9.275 0.020 1 828 76 82 LEU HA H 5.906 0.020 1 829 76 82 LEU HB2 H 1.663 0.020 2 830 76 82 LEU HB3 H 1.189 0.020 2 831 76 82 LEU HG H 1.815 0.020 1 832 76 82 LEU HD1 H 0.704 0.020 1 833 76 82 LEU HD2 H 0.772 0.020 1 834 76 82 LEU C C 176.418 0.3 1 835 76 82 LEU CA C 52.701 0.3 1 836 76 82 LEU CB C 44.303 0.3 1 837 76 82 LEU CG C 26.457 0.3 1 838 76 82 LEU CD1 C 25.889 0.3 1 839 76 82 LEU CD2 C 23.728 0.3 1 840 76 82 LEU N N 126.446 0.3 1 841 77 83 ILE H H 8.502 0.020 1 842 77 83 ILE HA H 4.741 0.020 1 843 77 83 ILE HB H 1.613 0.020 1 844 77 83 ILE HG12 H 1.637 0.020 2 845 77 83 ILE HG13 H 0.861 0.020 2 846 77 83 ILE HG2 H 0.251 0.020 1 847 77 83 ILE HD1 H 0.555 0.020 1 848 77 83 ILE C C 173.519 0.3 1 849 77 83 ILE CA C 60.711 0.3 1 850 77 83 ILE CB C 41.173 0.3 1 851 77 83 ILE CG1 C 27.979 0.3 1 852 77 83 ILE CG2 C 19.873 0.3 1 853 77 83 ILE CD1 C 13.208 0.3 1 854 77 83 ILE N N 118.474 0.3 1 855 78 84 LEU H H 8.555 0.020 1 856 78 84 LEU HA H 5.420 0.020 1 857 78 84 LEU HB2 H 1.715 0.020 2 858 78 84 LEU HB3 H 1.052 0.020 2 859 78 84 LEU HG H 1.260 0.020 1 860 78 84 LEU HD1 H 0.739 0.020 1 861 78 84 LEU HD2 H 0.736 0.020 1 862 78 84 LEU C C 174.178 0.3 1 863 78 84 LEU CA C 52.483 0.3 1 864 78 84 LEU CB C 45.095 0.3 1 865 78 84 LEU CG C 26.798 0.3 1 866 78 84 LEU CD1 C 23.842 0.3 1 867 78 84 LEU CD2 C 22.932 0.3 1 868 78 84 LEU N N 128.478 0.3 1 869 79 85 PHE H H 10.197 0.020 1 870 79 85 PHE HA H 5.273 0.020 1 871 79 85 PHE HB2 H 2.877 0.020 2 872 79 85 PHE HB3 H 2.736 0.020 2 873 79 85 PHE HD1 H 6.985 0.020 1 874 79 85 PHE HD2 H 6.985 0.020 1 875 79 85 PHE HE1 H 6.675 0.020 1 876 79 85 PHE HE2 H 6.675 0.020 1 877 79 85 PHE HZ H 6.106 0.020 1 878 79 85 PHE C C 176.155 0.3 1 879 79 85 PHE CA C 56.924 0.3 1 880 79 85 PHE CB C 43.114 0.3 1 881 79 85 PHE CD1 C 131.330 0.3 1 882 79 85 PHE CE1 C 131.336 0.3 1 883 79 85 PHE CZ C 128.605 0.3 1 884 79 85 PHE N N 127.384 0.3 1 885 80 86 LYS H H 8.837 0.020 1 886 80 86 LYS HA H 4.451 0.020 1 887 80 86 LYS HB2 H 1.744 0.020 2 888 80 86 LYS HB3 H 1.504 0.020 2 889 80 86 LYS HG2 H 1.350 0.020 2 890 80 86 LYS HG3 H 1.304 0.020 2 891 80 86 LYS HD2 H 1.790 0.020 2 892 80 86 LYS HD3 H 1.718 0.020 2 893 80 86 LYS HE2 H 2.990 0.020 2 894 80 86 LYS HE3 H 2.977 0.020 2 895 80 86 LYS C C 176.497 0.3 1 896 80 86 LYS CA C 56.622 0.3 1 897 80 86 LYS CB C 36.103 0.3 1 898 80 86 LYS CG C 24.983 0.3 1 899 80 86 LYS CD C 29.630 0.3 1 900 80 86 LYS CE C 41.672 0.3 1 901 80 86 LYS N N 117.461 0.3 1 902 81 87 ASN H H 9.416 0.020 1 903 81 87 ASN HA H 4.600 0.020 1 904 81 87 ASN HB2 H 3.075 0.020 2 905 81 87 ASN HB3 H 2.777 0.020 2 906 81 87 ASN HD21 H 7.724 0.020 1 907 81 87 ASN HD22 H 6.983 0.020 1 908 81 87 ASN C C 175.390 0.3 1 909 81 87 ASN CA C 54.285 0.3 1 910 81 87 ASN CB C 36.918 0.3 1 911 81 87 ASN N N 126.290 0.3 1 912 81 87 ASN ND2 N 112.929 0.3 1 913 82 88 GLY H H 9.212 0.020 1 914 82 88 GLY HA2 H 4.275 0.020 2 915 82 88 GLY HA3 H 3.543 0.020 2 916 82 88 GLY C C 173.124 0.3 1 917 82 88 GLY CA C 45.808 0.3 1 918 82 88 GLY N N 103.240 0.3 1 919 83 89 GLU H H 7.817 0.020 1 920 83 89 GLU HA H 4.832 0.020 1 921 83 89 GLU HB2 H 2.062 0.020 2 922 83 89 GLU HB3 H 1.883 0.020 2 923 83 89 GLU HG2 H 2.330 0.020 2 924 83 89 GLU HG3 H 2.236 0.020 2 925 83 89 GLU C C 174.995 0.3 1 926 83 89 GLU CA C 54.030 0.3 1 927 83 89 GLU CB C 32.377 0.3 1 928 83 89 GLU CG C 35.045 0.3 1 929 83 89 GLU N N 118.867 0.3 1 930 84 90 VAL H H 8.790 0.020 1 931 84 90 VAL HA H 3.145 0.020 1 932 84 90 VAL HB H 1.870 0.020 1 933 84 90 VAL HG1 H 0.677 0.020 1 934 84 90 VAL HG2 H 0.582 0.020 1 935 84 90 VAL C C 177.288 0.3 1 936 84 90 VAL CA C 64.005 0.3 1 937 84 90 VAL CB C 32.023 0.3 1 938 84 90 VAL CG1 C 22.628 0.3 1 939 84 90 VAL CG2 C 20.193 0.3 1 940 84 90 VAL N N 122.696 0.3 1 941 85 91 VAL H H 9.220 0.020 1 942 85 91 VAL HA H 4.263 0.020 1 943 85 91 VAL HB H 1.886 0.020 1 944 85 91 VAL HG1 H 0.929 0.020 1 945 85 91 VAL HG2 H 0.821 0.020 1 946 85 91 VAL C C 175.549 0.3 1 947 85 91 VAL CA C 62.295 0.3 1 948 85 91 VAL CB C 33.003 0.3 1 949 85 91 VAL CG1 C 21.454 0.3 1 950 85 91 VAL CG2 C 21.043 0.3 1 951 85 91 VAL N N 125.587 0.3 1 952 86 92 GLU H H 7.345 0.020 1 953 86 92 GLU HA H 4.566 0.020 1 954 86 92 GLU HB2 H 1.887 0.020 2 955 86 92 GLU HB3 H 1.625 0.020 2 956 86 92 GLU HG2 H 2.131 0.020 2 957 86 92 GLU HG3 H 1.970 0.020 2 958 86 92 GLU C C 172.544 0.3 1 959 86 92 GLU CA C 55.484 0.3 1 960 86 92 GLU CB C 32.617 0.3 1 961 86 92 GLU CG C 35.421 0.3 1 962 86 92 GLU N N 117.929 0.3 1 963 87 93 GLN H H 8.852 0.020 1 964 87 93 GLN HA H 5.213 0.020 1 965 87 93 GLN HB2 H 2.040 0.020 2 966 87 93 GLN HB3 H 1.831 0.020 2 967 87 93 GLN HG2 H 2.066 0.020 2 968 87 93 GLN HG3 H 2.002 0.020 2 969 87 93 GLN HE21 H 7.209 0.020 1 970 87 93 GLN HE22 H 6.740 0.020 1 971 87 93 GLN C C 174.046 0.3 1 972 87 93 GLN CA C 54.558 0.3 1 973 87 93 GLN CB C 31.085 0.3 1 974 87 93 GLN CG C 32.765 0.3 1 975 87 93 GLN N N 124.571 0.3 1 976 87 93 GLN NE2 N 108.710 0.3 1 977 88 94 VAL H H 9.134 0.020 1 978 88 94 VAL HA H 4.504 0.020 1 979 88 94 VAL HB H 1.930 0.020 1 980 88 94 VAL HG1 H 0.868 0.020 1 981 88 94 VAL HG2 H 0.865 0.020 1 982 88 94 VAL C C 174.046 0.3 1 983 88 94 VAL CA C 60.585 0.3 1 984 88 94 VAL CB C 35.147 0.3 1 985 88 94 VAL CG1 C 20.149 0.3 1 986 88 94 VAL CG2 C 21.400 0.3 1 987 88 94 VAL N N 123.790 0.3 1 988 89 95 THR H H 8.821 0.020 1 989 89 95 THR HA H 5.017 0.020 1 990 89 95 THR HB H 3.888 0.020 1 991 89 95 THR HG2 H 1.131 0.020 1 992 89 95 THR C C 174.099 0.3 1 993 89 95 THR CA C 61.510 0.3 1 994 89 95 THR CB C 70.824 0.3 1 995 89 95 THR CG2 C 21.358 0.3 1 996 89 95 THR N N 123.086 0.3 1 997 90 96 GLY H H 8.387 0.020 1 998 90 96 GLY HA2 H 4.364 0.020 2 999 90 96 GLY HA3 H 3.589 0.020 2 1000 90 96 GLY C C 171.753 0.3 1 1001 90 96 GLY CA C 43.233 0.3 1 1002 90 96 GLY N N 113.476 0.3 1 1003 91 97 ALA H H 8.295 0.020 1 1004 91 97 ALA HA H 4.256 0.020 1 1005 91 97 ALA HB H 1.266 0.020 1 1006 91 97 ALA C C 177.604 0.3 1 1007 91 97 ALA CA C 52.462 0.3 1 1008 91 97 ALA CB C 18.183 0.3 1 1009 91 97 ALA N N 120.430 0.3 1 1010 92 98 VAL H H 7.241 0.020 1 1011 92 98 VAL HA H 4.417 0.020 1 1012 92 98 VAL HB H 1.986 0.020 1 1013 92 98 VAL HG1 H 0.831 0.020 1 1014 92 98 VAL HG2 H 0.732 0.020 1 1015 92 98 VAL C C 174.573 0.3 1 1016 92 98 VAL CA C 60.039 0.3 1 1017 92 98 VAL CB C 34.717 0.3 1 1018 92 98 VAL CG1 C 22.237 0.3 1 1019 92 98 VAL CG2 C 19.274 0.3 1 1020 92 98 VAL N N 118.164 0.3 1 1021 93 99 SER H H 8.492 0.020 1 1022 93 99 SER HA H 4.350 0.020 1 1023 93 99 SER HB2 H 4.310 0.020 2 1024 93 99 SER HB3 H 3.972 0.020 2 1025 93 99 SER C C 174.573 0.3 1 1026 93 99 SER CA C 57.003 0.3 1 1027 93 99 SER CB C 65.411 0.3 1 1028 93 99 SER N N 118.086 0.3 1 1029 94 100 LYS H H 9.071 0.020 1 1030 94 100 LYS HA H 3.628 0.020 1 1031 94 100 LYS HB2 H 1.934 0.020 2 1032 94 100 LYS HB3 H 1.876 0.020 2 1033 94 100 LYS HG2 H 1.377 0.020 2 1034 94 100 LYS HG3 H 1.172 0.020 2 1035 94 100 LYS HD2 H 1.726 0.020 2 1036 94 100 LYS HD3 H 1.671 0.020 2 1037 94 100 LYS HE2 H 2.903 0.020 2 1038 94 100 LYS HE3 H 2.776 0.020 2 1039 94 100 LYS C C 178.342 0.3 1 1040 94 100 LYS CA C 60.831 0.3 1 1041 94 100 LYS CB C 32.617 0.3 1 1042 94 100 LYS CG C 25.771 0.3 1 1043 94 100 LYS CD C 29.314 0.3 1 1044 94 100 LYS CE C 41.861 0.3 1 1045 94 100 LYS N N 121.133 0.3 1 1046 95 101 SER H H 8.545 0.020 1 1047 95 101 SER HA H 3.987 0.020 1 1048 95 101 SER HB2 H 3.862 0.020 2 1049 95 101 SER HB3 H 3.830 0.020 2 1050 95 101 SER C C 176.603 0.3 1 1051 95 101 SER CA C 61.841 0.3 1 1052 95 101 SER CB C 63.020 0.3 1 1053 95 101 SER N N 112.069 0.3 1 1054 96 102 SER H H 7.898 0.020 1 1055 96 102 SER HA H 4.223 0.020 1 1056 96 102 SER HB2 H 3.912 0.020 2 1057 96 102 SER HB3 H 3.834 0.020 2 1058 96 102 SER C C 177.473 0.3 1 1059 96 102 SER CA C 61.318 0.3 1 1060 96 102 SER CB C 62.607 0.3 1 1061 96 102 SER N N 119.030 0.3 1 1062 97 103 ILE H H 8.049 0.020 1 1063 97 103 ILE HA H 3.492 0.020 1 1064 97 103 ILE HB H 1.706 0.020 1 1065 97 103 ILE HG12 H 1.844 0.020 2 1066 97 103 ILE HG13 H 1.821 0.020 2 1067 97 103 ILE HG2 H 0.606 0.020 1 1068 97 103 ILE HD1 H 0.536 0.020 1 1069 97 103 ILE C C 177.736 0.3 1 1070 97 103 ILE CA C 65.862 0.3 1 1071 97 103 ILE CB C 37.252 0.3 1 1072 97 103 ILE CG1 C 28.617 0.3 1 1073 97 103 ILE CG2 C 18.751 0.3 1 1074 97 103 ILE CD1 C 13.495 0.3 1 1075 97 103 ILE N N 124.102 0.3 1 1076 98 104 LYS H H 8.323 0.020 1 1077 98 104 LYS HA H 3.737 0.020 1 1078 98 104 LYS HB2 H 1.902 0.020 2 1079 98 104 LYS HB3 H 1.841 0.020 2 1080 98 104 LYS HG2 H 1.517 0.020 2 1081 98 104 LYS HG3 H 1.178 0.020 2 1082 98 104 LYS HD2 H 1.752 0.020 2 1083 98 104 LYS HD3 H 1.711 0.020 2 1084 98 104 LYS HE2 H 2.900 0.020 2 1085 98 104 LYS HE3 H 2.790 0.020 2 1086 98 104 LYS C C 176.629 0.3 1 1087 98 104 LYS CA C 60.958 0.3 1 1088 98 104 LYS CB C 31.107 0.3 1 1089 98 104 LYS CG C 26.250 0.3 1 1090 98 104 LYS CD C 29.630 0.3 1 1091 98 104 LYS CE C 41.869 0.3 1 1092 98 104 LYS N N 119.154 0.3 1 1093 99 105 ASP H H 8.102 0.020 1 1094 99 105 ASP HA H 4.391 0.020 1 1095 99 105 ASP HB2 H 2.721 0.020 2 1096 99 105 ASP HB3 H 2.577 0.020 2 1097 99 105 ASP C C 177.578 0.3 1 1098 99 105 ASP CA C 57.355 0.3 1 1099 99 105 ASP CB C 40.219 0.3 1 1100 99 105 ASP N N 119.416 0.3 1 1101 100 106 MET H H 7.601 0.020 1 1102 100 106 MET HA H 4.033 0.020 1 1103 100 106 MET HB2 H 2.199 0.020 2 1104 100 106 MET HB3 H 2.129 0.020 2 1105 100 106 MET HG2 H 2.470 0.020 2 1106 100 106 MET HG3 H 2.447 0.020 2 1107 100 106 MET HE H 1.771 0.020 1 1108 100 106 MET C C 178.501 0.3 1 1109 100 106 MET CA C 58.880 0.3 1 1110 100 106 MET CB C 32.340 0.3 1 1111 100 106 MET CG C 30.581 0.3 1 1112 100 106 MET CE C 15.473 0.3 1 1113 100 106 MET N N 120.586 0.3 1 1114 101 107 ILE H H 8.258 0.020 1 1115 101 107 ILE HA H 3.367 0.020 1 1116 101 107 ILE HB H 1.740 0.020 1 1117 101 107 ILE HG12 H 1.575 0.020 2 1118 101 107 ILE HG13 H 0.512 0.020 2 1119 101 107 ILE HG2 H 0.416 0.020 1 1120 101 107 ILE HD1 H 0.143 0.020 1 1121 101 107 ILE C C 177.710 0.3 1 1122 101 107 ILE CA C 64.793 0.3 1 1123 101 107 ILE CB C 37.806 0.3 1 1124 101 107 ILE CG1 C 29.147 0.3 1 1125 101 107 ILE CG2 C 17.856 0.3 1 1126 101 107 ILE CD1 C 13.295 0.3 1 1127 101 107 ILE N N 118.945 0.3 1 1128 102 108 ALA H H 8.321 0.020 1 1129 102 108 ALA HA H 3.981 0.020 1 1130 102 108 ALA HB H 1.510 0.020 1 1131 102 108 ALA C C 179.318 0.3 1 1132 102 108 ALA CA C 54.478 0.3 1 1133 102 108 ALA CB C 18.046 0.3 1 1134 102 108 ALA N N 121.950 0.3 1 1135 103 109 GLN H H 8.094 0.020 1 1136 103 109 GLN HA H 4.140 0.020 1 1137 103 109 GLN HB2 H 2.040 0.020 2 1138 103 109 GLN HB3 H 1.978 0.020 2 1139 103 109 GLN HG2 H 2.481 0.020 2 1140 103 109 GLN HG3 H 2.352 0.020 2 1141 103 109 GLN HE21 H 7.585 0.020 1 1142 103 109 GLN HE22 H 6.818 0.020 1 1143 103 109 GLN C C 178.026 0.3 1 1144 103 109 GLN CA C 57.425 0.3 1 1145 103 109 GLN CB C 29.448 0.3 1 1146 103 109 GLN CG C 33.961 0.3 1 1147 103 109 GLN N N 112.929 0.3 1 1148 103 109 GLN NE2 N 112.069 0.3 1 1149 104 110 LYS H H 8.182 0.020 1 1150 104 110 LYS HA H 4.472 0.020 1 1151 104 110 LYS HB2 H 1.726 0.020 2 1152 104 110 LYS HB3 H 1.603 0.020 2 1153 104 110 LYS HG2 H 1.365 0.020 2 1154 104 110 LYS HG3 H 1.322 0.020 2 1155 104 110 LYS HD2 H 1.553 0.020 2 1156 104 110 LYS HD3 H 1.484 0.020 2 1157 104 110 LYS HE2 H 2.930 0.020 2 1158 104 110 LYS HE3 H 2.906 0.020 2 1159 104 110 LYS C C 179.186 0.3 1 1160 104 110 LYS CA C 55.474 0.3 1 1161 104 110 LYS CB C 33.766 0.3 1 1162 104 110 LYS CG C 24.967 0.3 1 1163 104 110 LYS CD C 28.574 0.3 1 1164 104 110 LYS CE C 42.150 0.3 1 1165 104 110 LYS N N 114.101 0.3 1 1166 105 111 ALA H H 8.099 0.020 1 1167 105 111 ALA HA H 4.483 0.020 1 1168 105 111 ALA HB H 1.425 0.020 1 1169 105 111 ALA C C 176.893 0.3 1 1170 105 111 ALA CA C 53.177 0.3 1 1171 105 111 ALA CB C 20.124 0.3 1 1172 105 111 ALA N N 119.570 0.3 1 1173 106 112 LEU H H 7.671 0.020 1 1174 106 112 LEU HA H 4.439 0.020 1 1175 106 112 LEU HB2 H 1.742 0.020 2 1176 106 112 LEU HB3 H 1.671 0.020 2 1177 106 112 LEU HG H 1.471 0.020 1 1178 106 112 LEU HD1 H 0.920 0.020 1 1179 106 112 LEU HD2 H 0.778 0.020 1 1180 106 112 LEU C C 176.497 0.3 1 1181 106 112 LEU CA C 54.365 0.3 1 1182 106 112 LEU CB C 41.966 0.3 1 1183 106 112 LEU CG C 26.039 0.3 1 1184 106 112 LEU CD1 C 25.194 0.3 1 1185 106 112 LEU CD2 C 22.252 0.3 1 1186 106 112 LEU N N 116.523 0.3 1 1187 107 113 GLY H H 7.549 0.020 1 1188 107 113 GLY HA2 H 3.793 0.020 2 1189 107 113 GLY HA3 H 3.669 0.020 2 1190 107 113 GLY CA C 46.006 0.3 1 1191 107 113 GLY N N 114.413 0.3 1 stop_ save_