data_25925 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments of rv3053c from Mycobacterium tuberculosis in the oxidized state ; _BMRB_accession_number 25925 _BMRB_flat_file_name bmr25925.str _Entry_type original _Submission_date 2015-12-18 _Accession_date 2015-12-18 _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 Feng Yingang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 461 "13C chemical shifts" 360 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-22 update BMRB 'update entry citation' 2016-01-12 original author 'original release' stop_ _Original_release_date 2016-01-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Low stability of the reduced state of Mycobacterium tuberculosis NrdH redoxin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26786191 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liu Ya-Jun . . 2 Song Xiaxia . . 3 Li Yifei . . 4 Xuan Jinsong . . 5 Cui Qiu . . 6 Wang Jinfeng . . 7 Feng Yingang . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 590 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 387 _Page_last 395 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'rv3053c from Mycobacterium tuberculosis in the oxidized state' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label rv3053c $rv3053c 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_rv3053c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rv3053c _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; MTVTVYTKPACVQCSATSKA LDKQGIAYQKVDISLDSEAR DYVMALGYLQAPVVVAGNDH WSGFRPDRIKALAGAALTAL EHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 THR 3 VAL 4 THR 5 VAL 6 TYR 7 THR 8 LYS 9 PRO 10 ALA 11 CYS 12 VAL 13 GLN 14 CYS 15 SER 16 ALA 17 THR 18 SER 19 LYS 20 ALA 21 LEU 22 ASP 23 LYS 24 GLN 25 GLY 26 ILE 27 ALA 28 TYR 29 GLN 30 LYS 31 VAL 32 ASP 33 ILE 34 SER 35 LEU 36 ASP 37 SER 38 GLU 39 ALA 40 ARG 41 ASP 42 TYR 43 VAL 44 MET 45 ALA 46 LEU 47 GLY 48 TYR 49 LEU 50 GLN 51 ALA 52 PRO 53 VAL 54 VAL 55 VAL 56 ALA 57 GLY 58 ASN 59 ASP 60 HIS 61 TRP 62 SER 63 GLY 64 PHE 65 ARG 66 PRO 67 ASP 68 ARG 69 ILE 70 LYS 71 ALA 72 LEU 73 ALA 74 GLY 75 ALA 76 ALA 77 LEU 78 THR 79 ALA 80 LEU 81 GLU 82 HIS 83 HIS 84 HIS 85 HIS 86 HIS 87 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $rv3053c 'Mycobacterium tuberculosis' 1773 Bacteria . Mycobacterium tuberculosis H37Rv rv3053c 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 $rv3053c 'recombinant technology' . Escherichia coli Rosetta(DE3)pLysS pET30a 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 $rv3053c 1.0 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' DSS 0.02 '% w/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . 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_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6 . 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D HBHANH' '3D CCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' 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 rv3053c _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 THR HA H 3.8900 0.02 1 2 2 2 THR HB H 4.0640 0.02 1 3 2 2 THR HG2 H 1.2170 0.02 1 4 2 2 THR C C 170.6670 0.3 1 5 2 2 THR CA C 61.7400 0.3 1 6 2 2 THR CB C 69.5900 0.3 1 7 2 2 THR CG2 C 21.7060 0.3 1 8 3 3 VAL H H 8.7030 0.02 1 9 3 3 VAL HA H 4.7770 0.02 1 10 3 3 VAL HB H 2.3370 0.02 1 11 3 3 VAL HG1 H 0.7040 0.02 2 12 3 3 VAL HG2 H 1.0220 0.02 2 13 3 3 VAL C C 174.6400 0.3 1 14 3 3 VAL CA C 62.2780 0.3 1 15 3 3 VAL CB C 33.0460 0.3 1 16 3 3 VAL CG1 C 21.5800 0.3 2 17 3 3 VAL CG2 C 21.5800 0.3 2 18 3 3 VAL N N 126.6360 0.2 1 19 4 4 THR H H 8.9550 0.02 1 20 4 4 THR HA H 4.9530 0.02 1 21 4 4 THR HB H 3.6850 0.02 1 22 4 4 THR HG2 H 0.4110 0.02 1 23 4 4 THR C C 172.0200 0.3 1 24 4 4 THR CA C 61.7150 0.3 1 25 4 4 THR CB C 70.4750 0.3 1 26 4 4 THR CG2 C 21.3400 0.3 1 27 4 4 THR N N 124.2850 0.2 1 28 5 5 VAL H H 8.9330 0.02 1 29 5 5 VAL HA H 4.4650 0.02 1 30 5 5 VAL HB H 1.8290 0.02 1 31 5 5 VAL HG1 H 0.4770 0.02 2 32 5 5 VAL HG2 H 0.6350 0.02 2 33 5 5 VAL C C 173.5400 0.3 1 34 5 5 VAL CA C 60.8330 0.3 1 35 5 5 VAL CB C 33.2130 0.3 1 36 5 5 VAL CG1 C 22.1000 0.3 2 37 5 5 VAL CG2 C 20.6400 0.3 2 38 5 5 VAL N N 125.7600 0.2 1 39 6 6 TYR H H 9.7180 0.02 1 40 6 6 TYR HA H 5.2960 0.02 1 41 6 6 TYR HB2 H 2.8040 0.02 2 42 6 6 TYR HB3 H 3.0320 0.02 2 43 6 6 TYR HD1 H 6.8640 0.02 3 44 6 6 TYR HD2 H 6.8640 0.02 3 45 6 6 TYR HE1 H 6.6280 0.02 3 46 6 6 TYR HE2 H 6.6280 0.02 3 47 6 6 TYR C C 176.1100 0.3 1 48 6 6 TYR CA C 57.5840 0.3 1 49 6 6 TYR CB C 37.5510 0.3 1 50 6 6 TYR CD1 C 133.2600 0.3 3 51 6 6 TYR CD2 C 133.2600 0.3 3 52 6 6 TYR CE1 C 117.8000 0.3 3 53 6 6 TYR CE2 C 117.8000 0.3 3 54 6 6 TYR N N 128.8140 0.2 1 55 7 7 THR H H 9.2240 0.02 1 56 7 7 THR HA H 4.7250 0.02 1 57 7 7 THR HB H 3.9520 0.02 1 58 7 7 THR HG2 H 0.9860 0.02 1 59 7 7 THR C C 171.2000 0.3 1 60 7 7 THR CA C 59.7330 0.3 1 61 7 7 THR CB C 71.5300 0.3 1 62 7 7 THR CG2 C 21.0600 0.3 1 63 7 7 THR N N 116.1760 0.2 1 64 8 8 LYS H H 7.6050 0.02 1 65 8 8 LYS HA H 4.9450 0.02 1 66 8 8 LYS HB2 H 1.8670 0.02 2 67 8 8 LYS HB3 H 1.7920 0.02 2 68 8 8 LYS HG2 H 1.4520 0.02 2 69 8 8 LYS HG3 H 1.3050 0.02 2 70 8 8 LYS HD2 H 1.6860 0.02 2 71 8 8 LYS HD3 H 1.7450 0.02 2 72 8 8 LYS HE2 H 2.9850 0.02 2 73 8 8 LYS HE3 H 2.9850 0.02 2 74 8 8 LYS C C 173.0500 0.3 1 75 8 8 LYS CA C 54.6010 0.3 1 76 8 8 LYS CB C 33.9400 0.3 1 77 8 8 LYS CG C 24.0400 0.3 1 78 8 8 LYS CD C 29.5900 0.3 1 79 8 8 LYS CE C 42.2000 0.3 1 80 8 8 LYS N N 116.4940 0.2 1 81 9 9 PRO HA H 4.4180 0.02 1 82 9 9 PRO HB2 H 2.3770 0.02 2 83 9 9 PRO HB3 H 1.7900 0.02 2 84 9 9 PRO HG2 H 2.0400 0.02 2 85 9 9 PRO HG3 H 1.9840 0.02 2 86 9 9 PRO HD2 H 4.1280 0.02 2 87 9 9 PRO HD3 H 3.5690 0.02 2 88 9 9 PRO C C 175.8400 0.3 1 89 9 9 PRO CA C 63.0330 0.3 1 90 9 9 PRO CB C 32.3010 0.3 1 91 9 9 PRO CG C 27.7500 0.3 1 92 9 9 PRO CD C 50.8000 0.3 1 93 10 10 ALA H H 8.7440 0.02 1 94 10 10 ALA HA H 3.9540 0.02 1 95 10 10 ALA HB H 1.3370 0.02 1 96 10 10 ALA C C 175.7000 0.3 1 97 10 10 ALA CA C 52.6030 0.3 1 98 10 10 ALA CB C 16.4720 0.3 1 99 10 10 ALA N N 122.1830 0.2 1 100 11 11 CYS H H 8.2280 0.02 1 101 11 11 CYS HA H 4.9410 0.02 1 102 11 11 CYS HB2 H 3.2320 0.02 2 103 11 11 CYS HB3 H 3.4530 0.02 2 104 11 11 CYS C C 174.8300 0.3 1 105 11 11 CYS CA C 52.4730 0.3 1 106 11 11 CYS CB C 43.4900 0.3 1 107 11 11 CYS N N 118.9960 0.2 1 108 12 12 VAL H H 9.2170 0.02 1 109 12 12 VAL HA H 3.9800 0.02 1 110 12 12 VAL HB H 2.1110 0.02 1 111 12 12 VAL HG1 H 0.9890 0.02 2 112 12 12 VAL HG2 H 1.0700 0.02 2 113 12 12 VAL C C 179.4900 0.3 1 114 12 12 VAL CA C 66.4500 0.3 1 115 12 12 VAL CB C 31.5080 0.3 1 116 12 12 VAL CG1 C 21.1400 0.3 2 117 12 12 VAL CG2 C 21.1400 0.3 2 118 12 12 VAL N N 132.0100 0.2 1 119 13 13 GLN H H 9.5180 0.02 1 120 13 13 GLN HA H 4.1390 0.02 1 121 13 13 GLN HB2 H 2.1110 0.02 2 122 13 13 GLN HB3 H 2.1110 0.02 2 123 13 13 GLN HG2 H 2.7670 0.02 2 124 13 13 GLN HG3 H 2.5710 0.02 2 125 13 13 GLN HE21 H 7.6540 0.02 2 126 13 13 GLN HE22 H 7.0190 0.02 2 127 13 13 GLN C C 179.6400 0.3 1 128 13 13 GLN CA C 59.3410 0.3 1 129 13 13 GLN CB C 28.7440 0.3 1 130 13 13 GLN CG C 35.0800 0.3 1 131 13 13 GLN N N 118.5430 0.2 1 132 13 13 GLN NE2 N 112.2350 0.2 1 133 14 14 CYS H H 8.7040 0.02 1 134 14 14 CYS HA H 4.1930 0.02 1 135 14 14 CYS HB2 H 3.1900 0.02 2 136 14 14 CYS HB3 H 4.2560 0.02 2 137 14 14 CYS C C 175.1900 0.3 1 138 14 14 CYS CA C 64.2380 0.3 1 139 14 14 CYS CB C 32.7710 0.3 1 140 14 14 CYS N N 120.5330 0.2 1 141 15 15 SER H H 8.1010 0.02 1 142 15 15 SER HA H 4.3410 0.02 1 143 15 15 SER HB2 H 3.9620 0.02 2 144 15 15 SER HB3 H 3.9620 0.02 2 145 15 15 SER C C 176.3300 0.3 1 146 15 15 SER CA C 61.3170 0.3 1 147 15 15 SER CB C 62.3830 0.3 1 148 15 15 SER N N 118.4760 0.2 1 149 16 16 ALA H H 8.1070 0.02 1 150 16 16 ALA HA H 3.7840 0.02 1 151 16 16 ALA HB H 0.4340 0.02 1 152 16 16 ALA C C 180.1800 0.3 1 153 16 16 ALA CA C 55.1240 0.3 1 154 16 16 ALA CB C 16.6680 0.3 1 155 16 16 ALA N N 122.7020 0.2 1 156 17 17 THR H H 7.2420 0.02 1 157 17 17 THR HA H 3.9210 0.02 1 158 17 17 THR HB H 4.4540 0.02 1 159 17 17 THR HG2 H 1.1030 0.02 1 160 17 17 THR C C 174.4900 0.3 1 161 17 17 THR CA C 67.8890 0.3 1 162 17 17 THR CB C 69.0160 0.3 1 163 17 17 THR CG2 C 21.1090 0.3 1 164 17 17 THR N N 114.3960 0.2 1 165 18 18 SER H H 8.0630 0.02 1 166 18 18 SER HA H 3.6520 0.02 1 167 18 18 SER HB2 H 3.7890 0.02 2 168 18 18 SER HB3 H 4.1890 0.02 2 169 18 18 SER C C 175.1500 0.3 1 170 18 18 SER CA C 62.8230 0.3 1 171 18 18 SER CB C 62.0310 0.3 1 172 18 18 SER N N 117.7850 0.2 1 173 19 19 LYS H H 8.1210 0.02 1 174 19 19 LYS HA H 4.1500 0.02 1 175 19 19 LYS HB2 H 1.8020 0.02 2 176 19 19 LYS HB3 H 1.8020 0.02 2 177 19 19 LYS HG2 H 1.4700 0.02 2 178 19 19 LYS HG3 H 1.5960 0.02 2 179 19 19 LYS HD2 H 1.6200 0.02 2 180 19 19 LYS HD3 H 1.6200 0.02 2 181 19 19 LYS HE2 H 2.9230 0.02 2 182 19 19 LYS HE3 H 2.9230 0.02 2 183 19 19 LYS C C 179.2200 0.3 1 184 19 19 LYS CA C 59.5220 0.3 1 185 19 19 LYS CB C 32.2990 0.3 1 186 19 19 LYS CG C 25.4100 0.3 1 187 19 19 LYS CD C 29.2400 0.3 1 188 19 19 LYS CE C 42.2000 0.3 1 189 19 19 LYS N N 120.5200 0.2 1 190 20 20 ALA H H 7.7520 0.02 1 191 20 20 ALA HA H 4.3080 0.02 1 192 20 20 ALA HB H 1.7910 0.02 1 193 20 20 ALA C C 180.7900 0.3 1 194 20 20 ALA CA C 55.1800 0.3 1 195 20 20 ALA CB C 18.9930 0.3 1 196 20 20 ALA N N 121.3270 0.2 1 197 21 21 LEU H H 8.1110 0.02 1 198 21 21 LEU HA H 3.8470 0.02 1 199 21 21 LEU HB2 H 1.3580 0.02 2 200 21 21 LEU HB3 H 1.7310 0.02 2 201 21 21 LEU HG H 1.6480 0.02 1 202 21 21 LEU HD1 H 0.0360 0.02 2 203 21 21 LEU HD2 H 0.7210 0.02 2 204 21 21 LEU C C 179.2800 0.3 1 205 21 21 LEU CA C 58.7040 0.3 1 206 21 21 LEU CB C 42.0000 0.3 1 207 21 21 LEU CG C 26.6480 0.3 1 208 21 21 LEU CD1 C 26.6480 0.3 2 209 21 21 LEU CD2 C 25.1510 0.3 2 210 21 21 LEU N N 120.3790 0.2 1 211 22 22 ASP H H 8.6560 0.02 1 212 22 22 ASP HA H 4.5830 0.02 1 213 22 22 ASP HB2 H 3.0300 0.02 2 214 22 22 ASP HB3 H 2.7610 0.02 2 215 22 22 ASP C C 180.6600 0.3 1 216 22 22 ASP CA C 57.5440 0.3 1 217 22 22 ASP CB C 40.2050 0.3 1 218 22 22 ASP N N 119.9310 0.2 1 219 23 23 LYS H H 8.2530 0.02 1 220 23 23 LYS HA H 4.1000 0.02 1 221 23 23 LYS HB2 H 2.0160 0.02 2 222 23 23 LYS HB3 H 2.0160 0.02 2 223 23 23 LYS HG2 H 1.5740 0.02 2 224 23 23 LYS HG3 H 1.5740 0.02 2 225 23 23 LYS HD2 H 1.7460 0.02 2 226 23 23 LYS HD3 H 1.7460 0.02 2 227 23 23 LYS HE2 H 3.0050 0.02 2 228 23 23 LYS HE3 H 3.0050 0.02 2 229 23 23 LYS C C 178.3000 0.3 1 230 23 23 LYS CA C 58.8790 0.3 1 231 23 23 LYS CB C 32.3680 0.3 1 232 23 23 LYS CG C 24.9500 0.3 1 233 23 23 LYS CD C 29.1100 0.3 1 234 23 23 LYS CE C 42.2800 0.3 1 235 23 23 LYS N N 120.8520 0.2 1 236 24 24 GLN H H 7.5340 0.02 1 237 24 24 GLN HA H 4.3400 0.02 1 238 24 24 GLN HB2 H 2.3530 0.02 2 239 24 24 GLN HB3 H 1.9830 0.02 2 240 24 24 GLN HG2 H 2.5310 0.02 2 241 24 24 GLN HG3 H 2.3790 0.02 2 242 24 24 GLN HE21 H 7.4210 0.02 2 243 24 24 GLN HE22 H 6.9190 0.02 2 244 24 24 GLN C C 176.0000 0.3 1 245 24 24 GLN CA C 55.1940 0.3 1 246 24 24 GLN CB C 29.7100 0.3 1 247 24 24 GLN CG C 34.1400 0.3 1 248 24 24 GLN N N 115.1170 0.2 1 249 24 24 GLN NE2 N 111.4310 0.2 1 250 25 25 GLY H H 7.9490 0.02 1 251 25 25 GLY HA2 H 3.8980 0.02 2 252 25 25 GLY HA3 H 4.0140 0.02 2 253 25 25 GLY C C 174.6300 0.3 1 254 25 25 GLY CA C 46.3170 0.3 1 255 25 25 GLY N N 108.4240 0.2 1 256 26 26 ILE H H 7.6820 0.02 1 257 26 26 ILE HA H 4.0840 0.02 1 258 26 26 ILE HB H 1.7850 0.02 1 259 26 26 ILE HG12 H 1.4350 0.02 2 260 26 26 ILE HG13 H 1.1770 0.02 2 261 26 26 ILE HG2 H 0.9510 0.02 1 262 26 26 ILE HD1 H 0.8170 0.02 1 263 26 26 ILE C C 175.3900 0.3 1 264 26 26 ILE CA C 59.8080 0.3 1 265 26 26 ILE CB C 38.8790 0.3 1 266 26 26 ILE CG1 C 27.5100 0.3 1 267 26 26 ILE CG2 C 17.5340 0.3 1 268 26 26 ILE CD1 C 13.2000 0.3 1 269 26 26 ILE N N 120.9480 0.2 1 270 27 27 ALA H H 8.4710 0.02 1 271 27 27 ALA HA H 4.4290 0.02 1 272 27 27 ALA HB H 1.3700 0.02 1 273 27 27 ALA C C 177.2360 0.3 1 274 27 27 ALA CA C 51.9910 0.3 1 275 27 27 ALA CB C 18.9930 0.3 1 276 27 27 ALA N N 131.2600 0.2 1 277 28 28 TYR H H 7.9100 0.02 1 278 28 28 TYR HA H 5.3550 0.02 1 279 28 28 TYR HB2 H 2.5980 0.02 2 280 28 28 TYR HB3 H 2.6900 0.02 2 281 28 28 TYR HD1 H 6.9070 0.02 3 282 28 28 TYR HD2 H 6.9070 0.02 3 283 28 28 TYR HE1 H 6.7150 0.02 3 284 28 28 TYR HE2 H 6.7150 0.02 3 285 28 28 TYR C C 173.6900 0.3 1 286 28 28 TYR CA C 55.6910 0.3 1 287 28 28 TYR CB C 41.2620 0.3 1 288 28 28 TYR CD1 C 134.2700 0.3 3 289 28 28 TYR CD2 C 134.2700 0.3 3 290 28 28 TYR CE1 C 117.5400 0.3 3 291 28 28 TYR CE2 C 117.5400 0.3 3 292 28 28 TYR N N 117.4990 0.2 1 293 29 29 GLN H H 8.5760 0.02 1 294 29 29 GLN HA H 4.5700 0.02 1 295 29 29 GLN HB2 H 1.9490 0.02 2 296 29 29 GLN HB3 H 1.9490 0.02 2 297 29 29 GLN HG2 H 2.2540 0.02 2 298 29 29 GLN HG3 H 2.2540 0.02 2 299 29 29 GLN HE21 H 7.3900 0.02 2 300 29 29 GLN HE22 H 6.7880 0.02 2 301 29 29 GLN C C 174.4400 0.3 1 302 29 29 GLN CA C 53.7430 0.3 1 303 29 29 GLN CB C 31.2140 0.3 1 304 29 29 GLN CG C 33.6000 0.3 1 305 29 29 GLN N N 118.9380 0.2 1 306 29 29 GLN NE2 N 111.9210 0.2 1 307 30 30 LYS H H 8.7580 0.02 1 308 30 30 LYS HA H 5.3400 0.02 1 309 30 30 LYS HB2 H 1.6970 0.02 2 310 30 30 LYS HB3 H 1.6970 0.02 2 311 30 30 LYS HG2 H 1.4980 0.02 2 312 30 30 LYS HG3 H 1.2990 0.02 2 313 30 30 LYS HD2 H 1.7580 0.02 2 314 30 30 LYS HD3 H 1.7580 0.02 2 315 30 30 LYS HE2 H 3.0230 0.02 2 316 30 30 LYS HE3 H 3.0230 0.02 2 317 30 30 LYS C C 176.0400 0.3 1 318 30 30 LYS CA C 55.3800 0.3 1 319 30 30 LYS CB C 34.8730 0.3 1 320 30 30 LYS CG C 25.3500 0.3 1 321 30 30 LYS CD C 29.6800 0.3 1 322 30 30 LYS CE C 41.8000 0.3 1 323 30 30 LYS N N 123.9020 0.2 1 324 31 31 VAL H H 8.7870 0.02 1 325 31 31 VAL HA H 4.0950 0.02 1 326 31 31 VAL HB H 1.5470 0.02 1 327 31 31 VAL HG1 H 0.8680 0.02 2 328 31 31 VAL HG2 H 0.5590 0.02 2 329 31 31 VAL C C 173.8200 0.3 1 330 31 31 VAL CA C 61.5610 0.3 1 331 31 31 VAL CB C 34.8780 0.3 1 332 31 31 VAL CG1 C 21.2500 0.3 2 333 31 31 VAL CG2 C 20.7100 0.3 2 334 31 31 VAL N N 125.9550 0.2 1 335 32 32 ASP H H 8.7430 0.02 1 336 32 32 ASP HA H 4.9640 0.02 1 337 32 32 ASP HB2 H 3.0050 0.02 2 338 32 32 ASP HB3 H 2.3100 0.02 2 339 32 32 ASP C C 178.3800 0.3 1 340 32 32 ASP CA C 52.4550 0.3 1 341 32 32 ASP CB C 41.1880 0.3 1 342 32 32 ASP N N 127.8020 0.2 1 343 33 33 ILE H H 9.2430 0.02 1 344 33 33 ILE HA H 4.4290 0.02 1 345 33 33 ILE HB H 2.0670 0.02 1 346 33 33 ILE HG12 H 1.3800 0.02 2 347 33 33 ILE HG13 H 1.3800 0.02 2 348 33 33 ILE HG2 H 1.1990 0.02 1 349 33 33 ILE HD1 H 0.7940 0.02 1 350 33 33 ILE C C 176.4500 0.3 1 351 33 33 ILE CA C 63.5460 0.3 1 352 33 33 ILE CB C 37.9140 0.3 1 353 33 33 ILE CG1 C 25.1900 0.3 1 354 33 33 ILE CG2 C 20.1000 0.3 1 355 33 33 ILE CD1 C 14.4520 0.3 1 356 33 33 ILE N N 120.9840 0.2 1 357 34 34 SER H H 9.4550 0.02 1 358 34 34 SER HA H 4.4680 0.02 1 359 34 34 SER HB2 H 3.8470 0.02 2 360 34 34 SER HB3 H 4.0410 0.02 2 361 34 34 SER C C 175.0960 0.3 1 362 34 34 SER CA C 60.7570 0.3 1 363 34 34 SER CB C 63.7140 0.3 1 364 34 34 SER N N 119.8350 0.2 1 365 35 35 LEU H H 7.1280 0.02 1 366 35 35 LEU HA H 4.5630 0.02 1 367 35 35 LEU HB2 H 1.6230 0.02 2 368 35 35 LEU HB3 H 1.7050 0.02 2 369 35 35 LEU HG H 1.5290 0.02 1 370 35 35 LEU HD1 H 0.8460 0.02 2 371 35 35 LEU HD2 H 0.9110 0.02 2 372 35 35 LEU C C 176.8100 0.3 1 373 35 35 LEU CA C 55.1160 0.3 1 374 35 35 LEU CB C 44.1000 0.3 1 375 35 35 LEU CG C 26.8900 0.3 1 376 35 35 LEU CD1 C 23.3900 0.3 2 377 35 35 LEU CD2 C 25.0400 0.3 2 378 35 35 LEU N N 121.3530 0.2 1 379 36 36 ASP H H 7.6880 0.02 1 380 36 36 ASP HA H 4.8590 0.02 1 381 36 36 ASP HB2 H 2.8680 0.02 2 382 36 36 ASP HB3 H 2.4600 0.02 2 383 36 36 ASP C C 175.4700 0.3 1 384 36 36 ASP CA C 52.9790 0.3 1 385 36 36 ASP CB C 41.5860 0.3 1 386 36 36 ASP N N 120.0510 0.2 1 387 37 37 SER H H 8.6260 0.02 1 388 37 37 SER HA H 4.0940 0.02 1 389 37 37 SER HB2 H 3.9090 0.02 2 390 37 37 SER HB3 H 3.9860 0.02 2 391 37 37 SER C C 176.1500 0.3 1 392 37 37 SER CA C 61.3930 0.3 1 393 37 37 SER CB C 62.8770 0.3 1 394 37 37 SER N N 121.1870 0.2 1 395 38 38 GLU H H 8.1630 0.02 1 396 38 38 GLU HA H 4.1540 0.02 1 397 38 38 GLU HB2 H 2.1810 0.02 2 398 38 38 GLU HB3 H 2.1090 0.02 2 399 38 38 GLU HG2 H 2.3860 0.02 2 400 38 38 GLU HG3 H 2.2710 0.02 2 401 38 38 GLU C C 179.8000 0.3 1 402 38 38 GLU CA C 59.4350 0.3 1 403 38 38 GLU CB C 29.0750 0.3 1 404 38 38 GLU CG C 36.7500 0.3 1 405 38 38 GLU N N 123.3160 0.2 1 406 39 39 ALA H H 8.1330 0.02 1 407 39 39 ALA HA H 4.2930 0.02 1 408 39 39 ALA HB H 1.5840 0.02 1 409 39 39 ALA C C 179.0800 0.3 1 410 39 39 ALA CA C 54.5130 0.3 1 411 39 39 ALA CB C 19.7720 0.3 1 412 39 39 ALA N N 124.6310 0.2 1 413 40 40 ARG H H 8.0900 0.02 1 414 40 40 ARG HA H 3.7620 0.02 1 415 40 40 ARG HB2 H 2.1490 0.02 2 416 40 40 ARG HB3 H 2.3350 0.02 2 417 40 40 ARG HG2 H 1.5230 0.02 2 418 40 40 ARG HG3 H 1.6660 0.02 2 419 40 40 ARG HD2 H 3.2740 0.02 2 420 40 40 ARG HD3 H 3.2740 0.02 2 421 40 40 ARG HE H 7.0130 0.02 1 422 40 40 ARG C C 178.1870 0.3 1 423 40 40 ARG CA C 60.3710 0.3 1 424 40 40 ARG CB C 29.4080 0.3 1 425 40 40 ARG CG C 27.4300 0.3 1 426 40 40 ARG CD C 43.5000 0.3 1 427 40 40 ARG N N 118.7250 0.2 1 428 40 40 ARG NE N 84.3770 0.2 1 429 41 41 ASP H H 8.1840 0.02 1 430 41 41 ASP HA H 4.3560 0.02 1 431 41 41 ASP HB2 H 2.8470 0.02 2 432 41 41 ASP HB3 H 2.6580 0.02 2 433 41 41 ASP C C 178.8300 0.3 1 434 41 41 ASP CA C 57.4470 0.3 1 435 41 41 ASP CB C 39.7680 0.3 1 436 41 41 ASP N N 118.9870 0.2 1 437 42 42 TYR H H 8.0270 0.02 1 438 42 42 TYR HA H 4.2620 0.02 1 439 42 42 TYR HB2 H 3.1610 0.02 2 440 42 42 TYR HB3 H 3.1610 0.02 2 441 42 42 TYR HD1 H 6.8210 0.02 3 442 42 42 TYR HD2 H 6.8210 0.02 3 443 42 42 TYR HE1 H 6.6310 0.02 3 444 42 42 TYR HE2 H 6.6310 0.02 3 445 42 42 TYR C C 177.1700 0.3 1 446 42 42 TYR CA C 61.0080 0.3 1 447 42 42 TYR CB C 38.0520 0.3 1 448 42 42 TYR CD1 C 133.1400 0.3 3 449 42 42 TYR CD2 C 133.1400 0.3 3 450 42 42 TYR CE1 C 117.8200 0.3 3 451 42 42 TYR CE2 C 117.8200 0.3 3 452 42 42 TYR N N 123.2250 0.2 1 453 43 43 VAL H H 7.9930 0.02 1 454 43 43 VAL HA H 3.3410 0.02 1 455 43 43 VAL HB H 2.0230 0.02 1 456 43 43 VAL HG1 H 0.4760 0.02 2 457 43 43 VAL HG2 H 0.7510 0.02 2 458 43 43 VAL C C 178.6500 0.3 1 459 43 43 VAL CA C 66.0080 0.3 1 460 43 43 VAL CB C 31.2590 0.3 1 461 43 43 VAL CG1 C 22.1400 0.3 2 462 43 43 VAL CG2 C 21.0700 0.3 2 463 43 43 VAL N N 115.0020 0.2 1 464 44 44 MET H H 7.9920 0.02 1 465 44 44 MET HA H 4.4090 0.02 1 466 44 44 MET HB2 H 2.1240 0.02 2 467 44 44 MET HB3 H 2.1240 0.02 2 468 44 44 MET HG2 H 2.7570 0.02 2 469 44 44 MET HG3 H 2.5390 0.02 2 470 44 44 MET HE H 2.0650 0.02 1 471 44 44 MET C C 180.7000 0.3 1 472 44 44 MET CA C 58.6760 0.3 1 473 44 44 MET CB C 32.4340 0.3 1 474 44 44 MET CG C 32.3000 0.3 1 475 44 44 MET CE C 17.0300 0.3 1 476 44 44 MET N N 119.4910 0.2 1 477 45 45 ALA H H 8.0440 0.02 1 478 45 45 ALA HA H 4.0710 0.02 1 479 45 45 ALA HB H 1.4390 0.02 1 480 45 45 ALA C C 179.8000 0.3 1 481 45 45 ALA CA C 54.5420 0.3 1 482 45 45 ALA CB C 17.6340 0.3 1 483 45 45 ALA N N 124.8670 0.2 1 484 46 46 LEU H H 7.2650 0.02 1 485 46 46 LEU HA H 3.8590 0.02 1 486 46 46 LEU HB2 H 1.6490 0.02 2 487 46 46 LEU HB3 H 1.0180 0.02 2 488 46 46 LEU HG H 1.1180 0.02 1 489 46 46 LEU HD1 H 0.1900 0.02 2 490 46 46 LEU HD2 H 0.3250 0.02 2 491 46 46 LEU C C 176.9000 0.3 1 492 46 46 LEU CA C 55.4850 0.3 1 493 46 46 LEU CB C 42.7970 0.3 1 494 46 46 LEU CG C 25.3700 0.3 1 495 46 46 LEU CD1 C 24.9300 0.3 2 496 46 46 LEU CD2 C 21.7500 0.3 2 497 46 46 LEU N N 117.4970 0.2 1 498 47 47 GLY H H 7.5100 0.02 1 499 47 47 GLY HA2 H 3.9400 0.02 2 500 47 47 GLY HA3 H 3.4600 0.02 2 501 47 47 GLY C C 173.9300 0.3 1 502 47 47 GLY CA C 44.4010 0.3 1 503 47 47 GLY N N 104.1150 0.2 1 504 48 48 TYR H H 7.3230 0.02 1 505 48 48 TYR HA H 4.7770 0.02 1 506 48 48 TYR HB2 H 2.9190 0.02 2 507 48 48 TYR HB3 H 2.4390 0.02 2 508 48 48 TYR HD1 H 6.9740 0.02 3 509 48 48 TYR HD2 H 6.9740 0.02 3 510 48 48 TYR HE1 H 6.6840 0.02 3 511 48 48 TYR HE2 H 6.6840 0.02 3 512 48 48 TYR C C 174.8800 0.3 1 513 48 48 TYR CA C 57.2740 0.3 1 514 48 48 TYR CB C 40.1870 0.3 1 515 48 48 TYR CD1 C 133.2800 0.3 3 516 48 48 TYR CD2 C 133.2800 0.3 3 517 48 48 TYR CE1 C 117.6000 0.3 3 518 48 48 TYR CE2 C 117.6000 0.3 3 519 48 48 TYR N N 119.4410 0.2 1 520 49 49 LEU H H 8.4040 0.02 1 521 49 49 LEU HA H 4.4570 0.02 1 522 49 49 LEU HB2 H 1.6380 0.02 2 523 49 49 LEU HB3 H 1.6380 0.02 2 524 49 49 LEU HG H 1.6030 0.02 1 525 49 49 LEU HD1 H 0.8440 0.02 2 526 49 49 LEU HD2 H 0.9040 0.02 2 527 49 49 LEU C C 177.0000 0.3 1 528 49 49 LEU CA C 55.0950 0.3 1 529 49 49 LEU CB C 44.0630 0.3 1 530 49 49 LEU CG C 27.0600 0.3 1 531 49 49 LEU CD1 C 23.2700 0.3 2 532 49 49 LEU CD2 C 25.0000 0.3 2 533 49 49 LEU N N 119.6820 0.2 1 534 50 50 GLN H H 7.7650 0.02 1 535 50 50 GLN HA H 4.6510 0.02 1 536 50 50 GLN HB2 H 2.0910 0.02 2 537 50 50 GLN HB3 H 1.9290 0.02 2 538 50 50 GLN HG2 H 2.3500 0.02 2 539 50 50 GLN HG3 H 2.3500 0.02 2 540 50 50 GLN HE21 H 7.5620 0.02 2 541 50 50 GLN HE22 H 6.9490 0.02 2 542 50 50 GLN C C 173.5300 0.3 1 543 50 50 GLN CA C 54.0470 0.3 1 544 50 50 GLN CB C 31.4340 0.3 1 545 50 50 GLN CG C 33.1900 0.3 1 546 50 50 GLN N N 117.1070 0.2 1 547 50 50 GLN NE2 N 112.3630 0.2 1 548 51 51 ALA H H 8.1570 0.02 1 549 51 51 ALA HA H 4.2680 0.02 1 550 51 51 ALA HB H 1.3110 0.02 1 551 51 51 ALA C C 174.5800 0.3 1 552 51 51 ALA CA C 49.6410 0.3 1 553 51 51 ALA CB C 18.6940 0.3 1 554 51 51 ALA N N 122.5590 0.2 1 555 52 52 PRO HA H 5.2250 0.02 1 556 52 52 PRO HB2 H 2.3310 0.02 2 557 52 52 PRO HB3 H 1.7670 0.02 2 558 52 52 PRO HG2 H 1.7440 0.02 2 559 52 52 PRO HG3 H 1.6850 0.02 2 560 52 52 PRO HD2 H 3.5690 0.02 2 561 52 52 PRO HD3 H 3.2280 0.02 2 562 52 52 PRO C C 174.9200 0.3 1 563 52 52 PRO CA C 61.4220 0.3 1 564 52 52 PRO CB C 35.2530 0.3 1 565 52 52 PRO CG C 23.3700 0.3 1 566 52 52 PRO CD C 51.0000 0.3 1 567 53 53 VAL H H 8.2890 0.02 1 568 53 53 VAL HA H 4.5440 0.02 1 569 53 53 VAL HB H 1.7710 0.02 1 570 53 53 VAL HG1 H 0.6510 0.02 2 571 53 53 VAL HG2 H 0.5120 0.02 2 572 53 53 VAL C C 173.9900 0.3 1 573 53 53 VAL CA C 61.2520 0.3 1 574 53 53 VAL CB C 35.3390 0.3 1 575 53 53 VAL CG1 C 22.1600 0.3 2 576 53 53 VAL CG2 C 20.9500 0.3 2 577 53 53 VAL N N 119.3230 0.2 1 578 54 54 VAL H H 8.5290 0.02 1 579 54 54 VAL HA H 4.6050 0.02 1 580 54 54 VAL HB H -0.1720 0.02 1 581 54 54 VAL HG1 H 0.1180 0.02 2 582 54 54 VAL HG2 H 0.5590 0.02 2 583 54 54 VAL C C 173.9280 0.3 1 584 54 54 VAL CA C 60.4330 0.3 1 585 54 54 VAL CB C 32.4490 0.3 1 586 54 54 VAL CG1 C 21.1600 0.3 2 587 54 54 VAL CG2 C 21.9600 0.3 2 588 54 54 VAL N N 128.0260 0.2 1 589 55 55 VAL H H 8.6690 0.02 1 590 55 55 VAL HA H 4.4810 0.02 1 591 55 55 VAL HB H 2.1470 0.02 1 592 55 55 VAL HG1 H 1.1210 0.02 2 593 55 55 VAL HG2 H 1.0200 0.02 2 594 55 55 VAL C C 174.8300 0.3 1 595 55 55 VAL CA C 61.6000 0.3 1 596 55 55 VAL CB C 33.9310 0.3 1 597 55 55 VAL CG1 C 21.0800 0.3 2 598 55 55 VAL CG2 C 21.6700 0.3 2 599 55 55 VAL N N 124.0950 0.2 1 600 56 56 ALA H H 8.9770 0.02 1 601 56 56 ALA HA H 5.1130 0.02 1 602 56 56 ALA HB H 1.3020 0.02 1 603 56 56 ALA C C 176.7000 0.3 1 604 56 56 ALA CA C 49.8750 0.3 1 605 56 56 ALA CB C 21.1050 0.3 1 606 56 56 ALA N N 133.2110 0.2 1 607 57 57 GLY H H 8.6140 0.02 1 608 57 57 GLY HA2 H 3.7520 0.02 2 609 57 57 GLY HA3 H 4.0570 0.02 2 610 57 57 GLY C C 174.5600 0.3 1 611 57 57 GLY CA C 47.4690 0.3 1 612 57 57 GLY N N 114.2550 0.2 1 613 58 58 ASN H H 9.0250 0.02 1 614 58 58 ASN HA H 4.8570 0.02 1 615 58 58 ASN HB2 H 2.9820 0.02 2 616 58 58 ASN HB3 H 2.7650 0.02 2 617 58 58 ASN HD21 H 7.6740 0.02 2 618 58 58 ASN HD22 H 6.9870 0.02 2 619 58 58 ASN C C 174.2700 0.3 1 620 58 58 ASN CA C 53.5030 0.3 1 621 58 58 ASN CB C 39.0870 0.3 1 622 58 58 ASN N N 125.1260 0.2 1 623 58 58 ASN ND2 N 113.2290 0.2 1 624 59 59 ASP H H 8.1220 0.02 1 625 59 59 ASP HA H 4.9400 0.02 1 626 59 59 ASP HB2 H 2.8870 0.02 2 627 59 59 ASP HB3 H 2.8870 0.02 2 628 59 59 ASP C C 174.1350 0.3 1 629 59 59 ASP CA C 53.4230 0.3 1 630 59 59 ASP CB C 43.7520 0.3 1 631 59 59 ASP N N 120.9900 0.2 1 632 60 60 HIS H H 7.9980 0.02 1 633 60 60 HIS HA H 5.5440 0.02 1 634 60 60 HIS HB2 H 3.4650 0.02 2 635 60 60 HIS HB3 H 2.8930 0.02 2 636 60 60 HIS HD2 H 7.0520 0.02 1 637 60 60 HIS HE1 H 8.0130 0.02 1 638 60 60 HIS C C 174.3760 0.3 1 639 60 60 HIS CA C 54.0390 0.3 1 640 60 60 HIS CB C 33.8300 0.3 1 641 60 60 HIS CD2 C 119.7500 0.3 1 642 60 60 HIS CE1 C 138.0200 0.3 1 643 60 60 HIS N N 115.5080 0.2 1 644 61 61 TRP H H 8.4150 0.02 1 645 61 61 TRP HA H 5.1630 0.02 1 646 61 61 TRP HB2 H 3.6890 0.02 2 647 61 61 TRP HB3 H 3.1570 0.02 2 648 61 61 TRP HD1 H 6.8130 0.02 1 649 61 61 TRP HE1 H 9.8770 0.02 1 650 61 61 TRP HE3 H 7.1790 0.02 1 651 61 61 TRP HZ2 H 6.8590 0.02 1 652 61 61 TRP HZ3 H 6.9180 0.02 1 653 61 61 TRP HH2 H 6.7830 0.02 1 654 61 61 TRP C C 172.3100 0.3 1 655 61 61 TRP CA C 57.4650 0.3 1 656 61 61 TRP CB C 30.3250 0.3 1 657 61 61 TRP CD1 C 126.2200 0.3 1 658 61 61 TRP CE3 C 121.2600 0.3 1 659 61 61 TRP CZ2 C 112.8500 0.3 1 660 61 61 TRP CZ3 C 121.8000 0.3 1 661 61 61 TRP CH2 C 123.8940 0.3 1 662 61 61 TRP N N 115.5770 0.2 1 663 61 61 TRP NE1 N 128.0590 0.2 1 664 62 62 SER H H 8.4740 0.02 1 665 62 62 SER HA H 5.5250 0.02 1 666 62 62 SER HB2 H 3.8390 0.02 2 667 62 62 SER HB3 H 3.3110 0.02 2 668 62 62 SER C C 175.3600 0.3 1 669 62 62 SER CA C 55.5140 0.3 1 670 62 62 SER CB C 67.0990 0.3 1 671 62 62 SER N N 111.7460 0.2 1 672 63 63 GLY H H 8.1610 0.02 1 673 63 63 GLY HA2 H 4.4770 0.02 2 674 63 63 GLY HA3 H 3.7900 0.02 2 675 63 63 GLY C C 173.6800 0.3 1 676 63 63 GLY CA C 44.1300 0.3 1 677 63 63 GLY N N 106.0130 0.2 1 678 64 64 PHE H H 8.9660 0.02 1 679 64 64 PHE HA H 4.9730 0.02 1 680 64 64 PHE HB2 H 3.1490 0.02 2 681 64 64 PHE HB3 H 3.1490 0.02 2 682 64 64 PHE HD1 H 7.3000 0.02 3 683 64 64 PHE HD2 H 7.3000 0.02 3 684 64 64 PHE HE1 H 7.2000 0.02 3 685 64 64 PHE HE2 H 7.2000 0.02 3 686 64 64 PHE C C 174.0900 0.3 1 687 64 64 PHE CA C 56.3400 0.3 1 688 64 64 PHE CB C 38.2120 0.3 1 689 64 64 PHE CD1 C 131.4000 0.3 3 690 64 64 PHE CD2 C 131.4000 0.3 3 691 64 64 PHE CE1 C 131.4000 0.3 3 692 64 64 PHE CE2 C 131.4000 0.3 3 693 64 64 PHE N N 119.5810 0.2 1 694 65 65 ARG H H 7.6700 0.02 1 695 65 65 ARG HA H 4.7340 0.02 1 696 65 65 ARG HB2 H 1.1810 0.02 2 697 65 65 ARG HB3 H 1.0910 0.02 2 698 65 65 ARG HG2 H 1.3830 0.02 2 699 65 65 ARG HG3 H 1.3180 0.02 2 700 65 65 ARG HD2 H 3.2200 0.02 2 701 65 65 ARG HD3 H 3.0440 0.02 2 702 65 65 ARG HE H 7.8520 0.02 1 703 65 65 ARG C C 173.0100 0.3 1 704 65 65 ARG CA C 50.8750 0.3 1 705 65 65 ARG CB C 29.6880 0.3 1 706 65 65 ARG CG C 26.1000 0.3 1 707 65 65 ARG CD C 42.0700 0.3 1 708 65 65 ARG N N 127.7070 0.2 1 709 65 65 ARG NE N 84.5130 0.2 1 710 66 66 PRO HA H 3.7710 0.02 1 711 66 66 PRO HB2 H 2.0350 0.02 2 712 66 66 PRO HB3 H 1.8790 0.02 2 713 66 66 PRO HG2 H 1.7850 0.02 2 714 66 66 PRO HG3 H 1.5750 0.02 2 715 66 66 PRO HD2 H 3.4610 0.02 2 716 66 66 PRO HD3 H 1.4270 0.02 2 717 66 66 PRO C C 177.8200 0.3 1 718 66 66 PRO CA C 64.6500 0.3 1 719 66 66 PRO CB C 31.1710 0.3 1 720 66 66 PRO CG C 26.7300 0.3 1 721 66 66 PRO CD C 49.5900 0.3 1 722 67 67 ASP H H 8.7890 0.02 1 723 67 67 ASP HA H 4.1070 0.02 1 724 67 67 ASP HB2 H 2.6070 0.02 2 725 67 67 ASP HB3 H 2.3740 0.02 2 726 67 67 ASP C C 178.5000 0.3 1 727 67 67 ASP CA C 56.2140 0.3 1 728 67 67 ASP CB C 38.4870 0.3 1 729 67 67 ASP N N 116.3760 0.2 1 730 68 68 ARG H H 6.7020 0.02 1 731 68 68 ARG HA H 3.5780 0.02 1 732 68 68 ARG HB2 H 0.8400 0.02 2 733 68 68 ARG HB3 H 0.4340 0.02 2 734 68 68 ARG HG2 H 0.2890 0.02 2 735 68 68 ARG HG3 H -0.3050 0.02 2 736 68 68 ARG HD2 H 2.6860 0.02 2 737 68 68 ARG HD3 H 2.5730 0.02 2 738 68 68 ARG HE H 7.1010 0.02 1 739 68 68 ARG C C 178.4700 0.3 1 740 68 68 ARG CA C 55.9770 0.3 1 741 68 68 ARG CB C 26.0540 0.3 1 742 68 68 ARG CG C 26.0000 0.3 1 743 68 68 ARG CD C 40.3200 0.3 1 744 68 68 ARG N N 120.6250 0.2 1 745 68 68 ARG NE N 83.1830 0.2 1 746 69 69 ILE H H 7.3010 0.02 1 747 69 69 ILE HA H 3.5440 0.02 1 748 69 69 ILE HB H 1.7630 0.02 1 749 69 69 ILE HG12 H 2.0160 0.02 2 750 69 69 ILE HG13 H 1.0200 0.02 2 751 69 69 ILE HG2 H 0.8390 0.02 1 752 69 69 ILE HD1 H 1.1130 0.02 1 753 69 69 ILE C C 177.2400 0.3 1 754 69 69 ILE CA C 65.3270 0.3 1 755 69 69 ILE CB C 38.4630 0.3 1 756 69 69 ILE CG1 C 29.9800 0.3 1 757 69 69 ILE CG2 C 16.5000 0.3 1 758 69 69 ILE CD1 C 15.0000 0.3 1 759 69 69 ILE N N 119.1180 0.2 1 760 70 70 LYS H H 7.7700 0.02 1 761 70 70 LYS HA H 3.9690 0.02 1 762 70 70 LYS HB2 H 1.7960 0.02 2 763 70 70 LYS HB3 H 1.7960 0.02 2 764 70 70 LYS HG2 H 1.4680 0.02 2 765 70 70 LYS HG3 H 1.3930 0.02 2 766 70 70 LYS HD2 H 1.6220 0.02 2 767 70 70 LYS HD3 H 1.6220 0.02 2 768 70 70 LYS HE2 H 2.9260 0.02 2 769 70 70 LYS HE3 H 2.9260 0.02 2 770 70 70 LYS C C 178.6200 0.3 1 771 70 70 LYS CA C 59.3160 0.3 1 772 70 70 LYS CB C 32.2850 0.3 1 773 70 70 LYS CG C 25.2700 0.3 1 774 70 70 LYS CD C 29.2500 0.3 1 775 70 70 LYS CE C 42.0500 0.3 1 776 70 70 LYS N N 118.2430 0.2 1 777 71 71 ALA H H 7.1240 0.02 1 778 71 71 ALA HA H 4.1910 0.02 1 779 71 71 ALA HB H 1.4030 0.02 1 780 71 71 ALA C C 179.3400 0.3 1 781 71 71 ALA CA C 53.7120 0.3 1 782 71 71 ALA CB C 18.4290 0.3 1 783 71 71 ALA N N 119.4880 0.2 1 784 72 72 LEU H H 7.5940 0.02 1 785 72 72 LEU HA H 4.2220 0.02 1 786 72 72 LEU HB2 H 1.6950 0.02 2 787 72 72 LEU HB3 H 2.0570 0.02 2 788 72 72 LEU HG H 2.0840 0.02 1 789 72 72 LEU HD1 H 1.0000 0.02 2 790 72 72 LEU HD2 H 1.0570 0.02 2 791 72 72 LEU C C 178.1000 0.3 1 792 72 72 LEU CA C 56.6250 0.3 1 793 72 72 LEU CB C 42.1210 0.3 1 794 72 72 LEU CG C 26.1400 0.3 1 795 72 72 LEU CD1 C 23.5600 0.3 2 796 72 72 LEU CD2 C 25.6800 0.3 2 797 72 72 LEU N N 119.1810 0.2 1 798 73 73 ALA H H 7.7760 0.02 1 799 73 73 ALA HA H 4.2420 0.02 1 800 73 73 ALA HB H 1.5160 0.02 1 801 73 73 ALA C C 178.5900 0.3 1 802 73 73 ALA CA C 53.5120 0.3 1 803 73 73 ALA CB C 19.1720 0.3 1 804 73 73 ALA N N 121.2220 0.2 1 805 74 74 GLY H H 8.0920 0.02 1 806 74 74 GLY HA2 H 3.9730 0.02 2 807 74 74 GLY HA3 H 3.9730 0.02 2 808 74 74 GLY C C 174.7500 0.3 1 809 74 74 GLY CA C 45.8840 0.3 1 810 74 74 GLY N N 106.6180 0.2 1 811 75 75 ALA H H 7.9970 0.02 1 812 75 75 ALA HA H 4.3080 0.02 1 813 75 75 ALA HB H 1.4580 0.02 1 814 75 75 ALA C C 178.2400 0.3 1 815 75 75 ALA CA C 53.1760 0.3 1 816 75 75 ALA CB C 19.0810 0.3 1 817 75 75 ALA N N 123.9920 0.2 1 818 76 76 ALA H H 8.1810 0.02 1 819 76 76 ALA HA H 4.3040 0.02 1 820 76 76 ALA HB H 1.4490 0.02 1 821 76 76 ALA C C 178.5500 0.3 1 822 76 76 ALA CA C 53.2550 0.3 1 823 76 76 ALA CB C 18.8800 0.3 1 824 76 76 ALA N N 122.2060 0.2 1 825 77 77 LEU H H 8.0760 0.02 1 826 77 77 LEU HA H 4.3450 0.02 1 827 77 77 LEU HB2 H 1.6460 0.02 2 828 77 77 LEU HB3 H 1.7450 0.02 2 829 77 77 LEU HG H 1.6830 0.02 1 830 77 77 LEU HD1 H 0.8840 0.02 2 831 77 77 LEU HD2 H 0.9450 0.02 2 832 77 77 LEU C C 178.3300 0.3 1 833 77 77 LEU CA C 55.9780 0.3 1 834 77 77 LEU CB C 42.0900 0.3 1 835 77 77 LEU CG C 26.9700 0.3 1 836 77 77 LEU CD1 C 23.6400 0.3 2 837 77 77 LEU CD2 C 24.9800 0.3 2 838 77 77 LEU N N 120.0640 0.2 1 839 78 78 THR H H 7.9810 0.02 1 840 78 78 THR HA H 4.2520 0.02 1 841 78 78 THR HB H 4.2600 0.02 1 842 78 78 THR HG2 H 1.2230 0.02 1 843 78 78 THR C C 174.9100 0.3 1 844 78 78 THR CA C 62.8610 0.3 1 845 78 78 THR CB C 69.5860 0.3 1 846 78 78 THR CG2 C 21.5800 0.3 1 847 78 78 THR N N 113.8360 0.2 1 848 79 79 ALA H H 8.1100 0.02 1 849 79 79 ALA HA H 4.2960 0.02 1 850 79 79 ALA HB H 1.4220 0.02 1 851 79 79 ALA C C 178.0500 0.3 1 852 79 79 ALA CA C 53.1630 0.3 1 853 79 79 ALA CB C 19.0230 0.3 1 854 79 79 ALA N N 125.3130 0.2 1 855 80 80 LEU H H 7.9980 0.02 1 856 80 80 LEU HA H 4.2480 0.02 1 857 80 80 LEU HB2 H 1.5510 0.02 2 858 80 80 LEU HB3 H 1.6380 0.02 2 859 80 80 LEU HG H 1.6500 0.02 1 860 80 80 LEU HD1 H 0.8510 0.02 2 861 80 80 LEU HD2 H 0.9130 0.02 2 862 80 80 LEU C C 177.6900 0.3 1 863 80 80 LEU CA C 55.6510 0.3 1 864 80 80 LEU CB C 42.3690 0.3 1 865 80 80 LEU CG C 27.0000 0.3 1 866 80 80 LEU CD1 C 23.6600 0.3 2 867 80 80 LEU CD2 C 24.7400 0.3 2 868 80 80 LEU N N 120.3790 0.2 1 869 81 81 GLU H H 8.1330 0.02 1 870 81 81 GLU HA H 4.1800 0.02 1 871 81 81 GLU HB2 H 1.9120 0.02 2 872 81 81 GLU HB3 H 1.9120 0.02 2 873 81 81 GLU HG2 H 2.2290 0.02 2 874 81 81 GLU HG3 H 2.1550 0.02 2 875 81 81 GLU C C 176.4000 0.3 1 876 81 81 GLU CA C 56.6680 0.3 1 877 81 81 GLU CB C 30.2970 0.3 1 878 81 81 GLU CG C 36.1000 0.3 1 879 81 81 GLU N N 120.5200 0.2 1 880 82 82 HIS H H 8.3120 0.02 1 881 82 82 HIS HA H 4.6070 0.02 1 882 82 82 HIS HB2 H 3.1390 0.02 2 883 82 82 HIS HB3 H 3.0550 0.02 2 884 82 82 HIS C C 174.6750 0.3 1 885 82 82 HIS CA C 55.5880 0.3 1 886 82 82 HIS CB C 29.4020 0.3 1 887 82 82 HIS N N 119.2600 0.2 1 888 83 83 HIS H H 8.4370 0.02 1 889 83 83 HIS HA H 4.6100 0.02 1 890 83 83 HIS HB2 H 3.1130 0.02 2 891 83 83 HIS HB3 H 3.1130 0.02 2 892 83 83 HIS C C 174.5800 0.3 1 893 83 83 HIS CA C 55.6390 0.3 1 894 83 83 HIS CB C 29.3910 0.3 1 895 83 83 HIS N N 119.7500 0.2 1 896 86 86 HIS HA H 4.6320 0.02 1 897 86 86 HIS HB2 H 3.1800 0.02 2 898 86 86 HIS HB3 H 3.1800 0.02 2 899 86 86 HIS C C 173.7400 0.3 1 900 86 86 HIS CA C 55.6900 0.3 1 901 86 86 HIS CB C 29.6200 0.3 1 902 87 87 HIS H H 8.2740 0.02 1 903 87 87 HIS HA H 4.4420 0.02 1 904 87 87 HIS HB2 H 3.2190 0.02 2 905 87 87 HIS HB3 H 3.0920 0.02 2 906 87 87 HIS C C 178.9900 0.3 1 907 87 87 HIS CA C 57.2560 0.3 1 908 87 87 HIS CB C 29.7410 0.3 1 909 87 87 HIS N N 125.3710 0.2 1 stop_ save_