data_7108 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shift assignments for TrxA (reduced form) from Bacillus subtilis ; _BMRB_accession_number 7108 _BMRB_flat_file_name bmr7108.str _Entry_type original _Submission_date 2006-05-12 _Accession_date 2006-05-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xu Huimin . . 2 Jin Changwen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 559 "13C chemical shifts" 439 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-06-23 original author . stop_ _Original_release_date 2008-06-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Conformational fluctuations coupled to the thiol-disulfide transfer between thioredoxin and arsenate reductase in Bacillus subtilis' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17303556 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Y. . . 2 Hu Y. . . 3 Zhang X. . . 4 Xu H. . . 5 Lescop E. . . 6 Xia B. . . 7 Jin C. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 282 _Journal_issue 15 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11078 _Page_last 11083 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TrxA monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TrxA monomer' $TrxA_monomer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TrxA_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TrxA _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; MAIVKATDQSFSAETSEGVV LADFWAPWCGPCKMIAPVLE ELDQEMGDKLKIVKIDVDEN QETAGKYGVMSIPTLLVLKD GEVVETSVGFKPKEALQELV NKHL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 ILE 4 4 VAL 5 5 LYS 6 6 ALA 7 7 THR 8 8 ASP 9 9 GLN 10 10 SER 11 11 PHE 12 12 SER 13 13 ALA 14 14 GLU 15 15 THR 16 16 SER 17 17 GLU 18 18 GLY 19 19 VAL 20 20 VAL 21 21 LEU 22 22 ALA 23 23 ASP 24 24 PHE 25 25 TRP 26 26 ALA 27 27 PRO 28 28 TRP 29 29 CYS 30 30 GLY 31 31 PRO 32 32 CYS 33 33 LYS 34 34 MET 35 35 ILE 36 36 ALA 37 37 PRO 38 38 VAL 39 39 LEU 40 40 GLU 41 41 GLU 42 42 LEU 43 43 ASP 44 44 GLN 45 45 GLU 46 46 MET 47 47 GLY 48 48 ASP 49 49 LYS 50 50 LEU 51 51 LYS 52 52 ILE 53 53 VAL 54 54 LYS 55 55 ILE 56 56 ASP 57 57 VAL 58 58 ASP 59 59 GLU 60 60 ASN 61 61 GLN 62 62 GLU 63 63 THR 64 64 ALA 65 65 GLY 66 66 LYS 67 67 TYR 68 68 GLY 69 69 VAL 70 70 MET 71 71 SER 72 72 ILE 73 73 PRO 74 74 THR 75 75 LEU 76 76 LEU 77 77 VAL 78 78 LEU 79 79 LYS 80 80 ASP 81 81 GLY 82 82 GLU 83 83 VAL 84 84 VAL 85 85 GLU 86 86 THR 87 87 SER 88 88 VAL 89 89 GLY 90 90 PHE 91 91 LYS 92 92 PRO 93 93 LYS 94 94 GLU 95 95 ALA 96 96 LEU 97 97 GLN 98 98 GLU 99 99 LEU 100 100 VAL 101 101 ASN 102 102 LYS 103 103 HIS 104 104 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 15028 thioredoxin 100.00 104 99.04 99.04 1.35e-66 BMRB 7109 TrxA_monomer 100.00 104 100.00 100.00 8.26e-68 PDB 2GZY "Solution Structures Of The Reduced Form Of Thioredoxin From Bacillus Subtilis" 100.00 104 100.00 100.00 8.26e-68 PDB 2GZZ "Solution Structures Of The Oxidized Form Of Thioredoxin From Bacillus Subtilis" 100.00 104 100.00 100.00 8.26e-68 PDB 2IPA "Solution Structure Of Trx-Arsc Complex" 100.00 104 99.04 99.04 1.35e-66 PDB 2VOC "Thioredoxin A Active Site Mutants Form Mixed Disulfide Dimers That Resemble Enzyme-substrate Reaction Intermediate" 100.00 112 99.04 99.04 5.62e-67 DBJ BAI86356 "thioredoxin [Bacillus subtilis subsp. natto BEST195]" 100.00 104 100.00 100.00 8.26e-68 DBJ BAM54098 "thioredoxin [Bacillus subtilis BEST7613]" 100.00 104 100.00 100.00 8.26e-68 DBJ BAM58927 "thioredoxin [Bacillus subtilis BEST7003]" 100.00 104 100.00 100.00 8.26e-68 DBJ GAK79977 "thioredoxin [Bacillus subtilis Miyagi-4]" 100.00 104 100.00 100.00 8.26e-68 EMBL CAA99577 "thioredoxin [Bacillus subtilis]" 100.00 104 100.00 100.00 8.26e-68 EMBL CAB14810 "thioredoxin [Bacillus subtilis subsp. subtilis str. 168]" 100.00 104 100.00 100.00 8.26e-68 EMBL CBI43781 "thioredoxin [Bacillus amyloliquefaciens DSM 7]" 100.00 104 99.04 100.00 3.49e-67 EMBL CCF06106 "thioredoxin [Bacillus amyloliquefaciens subsp. plantarum CAU B946]" 100.00 104 99.04 100.00 3.49e-67 EMBL CCG50792 "thioredoxin [Bacillus amyloliquefaciens subsp. plantarum YAU B9601-Y2]" 100.00 104 99.04 100.00 3.49e-67 GB AAA87315 "thioredoxin [Bacillus subtilis subsp. subtilis str. 168]" 100.00 104 100.00 100.00 8.26e-68 GB AAU24505 "thioredoxin [Bacillus licheniformis DSM 13 = ATCC 14580]" 100.00 104 97.12 100.00 2.68e-66 GB AAU41865 "thioredoxin TrxA [Bacillus licheniformis DSM 13 = ATCC 14580]" 100.00 104 97.12 100.00 2.68e-66 GB ABS74914 "TrxA [Bacillus amyloliquefaciens subsp. plantarum str. FZB42]" 100.00 104 99.04 100.00 3.49e-67 GB ADM38802 "thioredoxin [Bacillus subtilis subsp. spizizenii str. W23]" 100.00 104 100.00 100.00 8.26e-68 REF NP_390728 "thioredoxin [Bacillus subtilis subsp. subtilis str. 168]" 100.00 104 100.00 100.00 8.26e-68 REF WP_003152560 "MULTISPECIES: thioredoxin [Bacillales]" 100.00 104 99.04 100.00 3.49e-67 REF WP_003184189 "MULTISPECIES: thioredoxin [Bacillus]" 100.00 104 97.12 100.00 2.68e-66 REF WP_003222500 "MULTISPECIES: thioredoxin [Bacillales]" 100.00 104 100.00 100.00 8.26e-68 REF WP_003325184 "MULTISPECIES: thioredoxin [Bacillus subtilis group]" 100.00 104 98.08 100.00 5.51e-67 SP P14949 "RecName: Full=Thioredoxin; Short=Trx [Bacillus subtilis subsp. subtilis str. 168]" 100.00 104 100.00 100.00 8.26e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TrxA_monomer 'Bacillus subtilis' 1423 Eubacteria . Bacillus subtilis 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 $TrxA_monomer 'recombinant technology' . . . . . 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 $TrxA_monomer 1.00 mM '[U-95% 13C; U-95% 15N]' DTT 20 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.06 . M pH 6.8 0.1 pH pressure 1 . atm temperature 298 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'TrxA monomer' _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 ALA HA H 4.161 0.02 1 2 2 2 ALA HB H 1.448 0.02 1 3 2 2 ALA C C 173.430 0.30 1 4 2 2 ALA CA C 51.580 0.30 1 5 2 2 ALA CB C 19.700 0.30 1 6 3 3 ILE H H 8.630 0.02 1 7 3 3 ILE HA H 4.585 0.02 1 8 3 3 ILE HB H 1.617 0.02 1 9 3 3 ILE HG12 H 0.762 0.02 1 10 3 3 ILE HG13 H 1.554 0.02 1 11 3 3 ILE HG2 H 0.623 0.02 1 12 3 3 ILE HD1 H 0.697 0.02 1 13 3 3 ILE C C 176.159 0.30 1 14 3 3 ILE CA C 61.430 0.30 1 15 3 3 ILE CB C 38.180 0.30 1 16 3 3 ILE CG1 C 28.245 0.30 2 17 3 3 ILE CG2 C 17.232 0.30 1 18 3 3 ILE CD1 C 13.509 0.30 1 19 3 3 ILE N N 122.960 0.30 1 20 4 4 VAL H H 8.958 0.02 1 21 4 4 VAL HA H 4.335 0.02 1 22 4 4 VAL HB H 1.995 0.02 1 23 4 4 VAL HG1 H 0.833 0.02 2 24 4 4 VAL HG2 H 0.880 0.02 2 25 4 4 VAL C C 174.363 0.30 1 26 4 4 VAL CA C 60.850 0.30 1 27 4 4 VAL CB C 35.310 0.30 1 28 4 4 VAL CG1 C 20.711 0.30 1 29 4 4 VAL CG2 C 20.711 0.30 1 30 4 4 VAL N N 128.410 0.30 1 31 5 5 LYS H H 8.580 0.02 1 32 5 5 LYS HA H 4.838 0.02 1 33 5 5 LYS HB2 H 1.820 0.02 2 34 5 5 LYS HG2 H 1.265 0.02 2 35 5 5 LYS HG3 H 1.575 0.02 2 36 5 5 LYS HD2 H 1.746 0.02 2 37 5 5 LYS HE2 H 2.983 0.02 2 38 5 5 LYS HE3 H 3.057 0.02 2 39 5 5 LYS C C 175.686 0.30 1 40 5 5 LYS CA C 55.950 0.30 1 41 5 5 LYS CB C 33.320 0.30 1 42 5 5 LYS CG C 25.364 0.30 1 43 5 5 LYS CD C 29.916 0.30 1 44 5 5 LYS CE C 42.224 0.30 1 45 5 5 LYS N N 126.270 0.30 1 46 6 6 ALA H H 8.904 0.02 1 47 6 6 ALA HA H 4.753 0.02 1 48 6 6 ALA HB H 1.234 0.02 1 49 6 6 ALA C C 174.353 0.30 1 50 6 6 ALA CA C 50.090 0.30 1 51 6 6 ALA CB C 23.390 0.30 1 52 6 6 ALA N N 127.240 0.30 1 53 7 7 THR H H 7.985 0.02 1 54 7 7 THR HA H 4.715 0.02 1 55 7 7 THR HB H 4.785 0.02 1 56 7 7 THR HG2 H 1.242 0.02 1 57 7 7 THR C C 175.769 0.30 1 58 7 7 THR CA C 59.120 0.30 1 59 7 7 THR CB C 73.790 0.30 1 60 7 7 THR CG2 C 21.560 0.30 1 61 7 7 THR N N 108.110 0.30 1 62 8 8 ASP H H 8.836 0.02 1 63 8 8 ASP HA H 4.457 0.02 1 64 8 8 ASP HB2 H 2.772 0.02 2 65 8 8 ASP C C 178.324 0.30 1 66 8 8 ASP CA C 57.740 0.30 1 67 8 8 ASP CB C 41.440 0.30 1 68 8 8 ASP N N 120.090 0.30 1 69 9 9 GLN H H 8.071 0.02 1 70 9 9 GLN HA H 4.262 0.02 1 71 9 9 GLN HB2 H 2.086 0.02 2 72 9 9 GLN HG2 H 2.481 0.02 2 73 9 9 GLN HG3 H 2.561 0.02 2 74 9 9 GLN HE21 H 7.649 0.02 2 75 9 9 GLN HE22 H 6.970 0.02 2 76 9 9 GLN C C 177.288 0.30 1 77 9 9 GLN CA C 58.480 0.30 1 78 9 9 GLN CB C 28.770 0.30 1 79 9 9 GLN CG C 34.434 0.30 1 80 9 9 GLN N N 115.820 0.30 1 81 9 9 GLN NE2 N 112.795 0.30 1 82 10 10 SER H H 7.814 0.02 1 83 10 10 SER HA H 4.819 0.02 1 84 10 10 SER HB2 H 3.755 0.02 2 85 10 10 SER HB3 H 4.390 0.02 2 86 10 10 SER C C 175.517 0.30 1 87 10 10 SER CA C 58.380 0.30 1 88 10 10 SER CB C 66.070 0.30 1 89 10 10 SER N N 113.950 0.30 1 90 11 11 PHE H H 8.546 0.02 1 91 11 11 PHE HA H 3.638 0.02 1 92 11 11 PHE HB2 H 3.054 0.02 2 93 11 11 PHE HB3 H 3.144 0.02 2 94 11 11 PHE HD1 H 6.855 0.02 3 95 11 11 PHE C C 178.367 0.30 1 96 11 11 PHE CA C 64.520 0.30 1 97 11 11 PHE CB C 39.120 0.30 1 98 11 11 PHE CD1 C 131.582 0.30 3 99 11 11 PHE N N 123.960 0.30 1 100 12 12 SER H H 9.387 0.02 1 101 12 12 SER HA H 3.982 0.02 1 102 12 12 SER C C 176.398 0.30 1 103 12 12 SER CA C 62.320 0.30 1 104 12 12 SER CB C 62.264 0.30 1 105 12 12 SER N N 115.900 0.30 1 106 13 13 ALA H H 8.223 0.02 1 107 13 13 ALA HA H 4.148 0.02 1 108 13 13 ALA HB H 1.468 0.02 1 109 13 13 ALA C C 181.186 0.30 1 110 13 13 ALA CA C 54.950 0.30 1 111 13 13 ALA CB C 18.000 0.30 1 112 13 13 ALA N N 124.290 0.30 1 113 14 14 GLU H H 8.211 0.02 1 114 14 14 GLU HA H 4.257 0.02 1 115 14 14 GLU HB2 H 1.846 0.02 2 116 14 14 GLU HB3 H 1.687 0.02 2 117 14 14 GLU HG2 H 2.085 0.02 2 118 14 14 GLU HG3 H 2.461 0.02 2 119 14 14 GLU C C 178.487 0.30 1 120 14 14 GLU CA C 57.130 0.30 1 121 14 14 GLU CB C 30.510 0.30 1 122 14 14 GLU CG C 34.902 0.30 1 123 14 14 GLU N N 114.260 0.30 1 124 15 15 THR H H 7.342 0.02 1 125 15 15 THR HA H 4.311 0.02 1 126 15 15 THR HB H 4.116 0.02 1 127 15 15 THR HG2 H 0.152 0.02 1 128 15 15 THR C C 174.764 0.30 1 129 15 15 THR CA C 61.240 0.30 1 130 15 15 THR CB C 69.740 0.30 1 131 15 15 THR CG2 C 19.559 0.30 1 132 15 15 THR N N 104.190 0.30 1 133 16 16 SER H H 7.153 0.02 1 134 16 16 SER HA H 4.046 0.02 1 135 16 16 SER HB2 H 4.035 0.02 2 136 16 16 SER HB3 H 3.940 0.02 2 137 16 16 SER C C 173.176 0.30 1 138 16 16 SER CA C 61.600 0.30 1 139 16 16 SER CB C 64.140 0.30 1 140 16 16 SER N N 115.730 0.30 1 141 17 17 GLU H H 7.608 0.02 1 142 17 17 GLU HA H 4.779 0.02 1 143 17 17 GLU HB2 H 1.913 0.02 2 144 17 17 GLU HB3 H 1.765 0.02 2 145 17 17 GLU HG2 H 2.149 0.02 2 146 17 17 GLU C C 176.144 0.30 1 147 17 17 GLU CA C 54.960 0.30 1 148 17 17 GLU CB C 33.440 0.30 1 149 17 17 GLU CG C 36.129 0.30 1 150 17 17 GLU N N 117.790 0.30 1 151 18 18 GLY H H 8.763 0.02 1 152 18 18 GLY HA2 H 4.033 0.02 2 153 18 18 GLY HA3 H 3.916 0.02 2 154 18 18 GLY C C 173.711 0.30 1 155 18 18 GLY CA C 44.960 0.30 1 156 18 18 GLY N N 110.120 0.30 1 157 19 19 VAL H H 8.500 0.02 1 158 19 19 VAL HA H 5.019 0.02 1 159 19 19 VAL HB H 2.054 0.02 1 160 19 19 VAL HG1 H 1.023 0.02 2 161 19 19 VAL HG2 H 0.798 0.02 2 162 19 19 VAL C C 175.362 0.30 1 163 19 19 VAL CA C 62.560 0.30 1 164 19 19 VAL CB C 31.540 0.30 1 165 19 19 VAL CG1 C 22.576 0.30 1 166 19 19 VAL CG2 C 21.032 0.30 1 167 19 19 VAL N N 123.400 0.30 1 168 20 20 VAL H H 9.125 0.02 1 169 20 20 VAL HA H 5.102 0.02 1 170 20 20 VAL HB H 1.796 0.02 1 171 20 20 VAL HG1 H 0.668 0.02 2 172 20 20 VAL HG2 H 0.780 0.02 2 173 20 20 VAL C C 173.671 0.30 1 174 20 20 VAL CA C 59.400 0.30 1 175 20 20 VAL CB C 36.370 0.30 1 176 20 20 VAL CG1 C 21.565 0.30 1 177 20 20 VAL CG2 C 22.081 0.30 1 178 20 20 VAL N N 129.160 0.30 1 179 21 21 LEU H H 8.903 0.02 1 180 21 21 LEU HA H 5.303 0.02 1 181 21 21 LEU HB2 H 1.898 0.02 2 182 21 21 LEU HB3 H 1.157 0.02 2 183 21 21 LEU HG H 1.330 0.02 1 184 21 21 LEU HD1 H 0.739 0.02 2 185 21 21 LEU HD2 H 0.680 0.02 2 186 21 21 LEU C C 173.795 0.30 1 187 21 21 LEU CA C 52.770 0.30 1 188 21 21 LEU CB C 45.240 0.30 1 189 21 21 LEU CG C 26.630 0.30 1 190 21 21 LEU CD1 C 24.659 0.30 1 191 21 21 LEU CD2 C 26.510 0.30 1 192 21 21 LEU N N 127.840 0.30 1 193 22 22 ALA H H 9.807 0.02 1 194 22 22 ALA HA H 5.327 0.02 1 195 22 22 ALA HB H 1.183 0.02 1 196 22 22 ALA C C 174.927 0.30 1 197 22 22 ALA CA C 49.740 0.30 1 198 22 22 ALA CB C 21.110 0.30 1 199 22 22 ALA N N 129.320 0.30 1 200 23 23 ASP H H 9.254 0.02 1 201 23 23 ASP HA H 5.147 0.02 1 202 23 23 ASP HB2 H 2.777 0.02 2 203 23 23 ASP HB3 H 2.108 0.02 2 204 23 23 ASP C C 174.005 0.30 1 205 23 23 ASP CA C 52.210 0.30 1 206 23 23 ASP CB C 40.130 0.30 1 207 23 23 ASP N N 121.380 0.30 1 208 24 24 PHE H H 9.224 0.02 1 209 24 24 PHE HA H 5.170 0.02 1 210 24 24 PHE HB2 H 3.473 0.02 2 211 24 24 PHE HB3 H 2.657 0.02 2 212 24 24 PHE HD1 H 7.158 0.02 3 213 24 24 PHE C C 173.863 0.30 1 214 24 24 PHE CA C 57.680 0.30 1 215 24 24 PHE CB C 38.560 0.30 1 216 24 24 PHE CD1 C 131.678 0.30 3 217 24 24 PHE N N 127.990 0.30 1 218 25 25 TRP H H 8.584 0.02 1 219 25 25 TRP HA H 5.275 0.02 1 220 25 25 TRP HB2 H 3.169 0.02 2 221 25 25 TRP HD1 H 7.288 0.02 1 222 25 25 TRP HE1 H 10.407 0.02 3 223 25 25 TRP HZ2 H 7.537 0.02 3 224 25 25 TRP HZ3 H 6.849 0.02 3 225 25 25 TRP HH2 H 7.220 0.02 1 226 25 25 TRP C C 171.786 0.30 1 227 25 25 TRP CA C 54.640 0.30 1 228 25 25 TRP CB C 33.170 0.30 1 229 25 25 TRP CD1 C 126.956 0.30 3 230 25 25 TRP CZ2 C 114.996 0.30 3 231 25 25 TRP N N 122.100 0.30 1 232 25 25 TRP NE1 N 130.139 0.30 1 233 26 26 ALA H H 7.195 0.02 1 234 26 26 ALA HA H 3.650 0.02 1 235 26 26 ALA HB H 0.575 0.02 1 236 26 26 ALA CA C 50.870 0.30 1 237 26 26 ALA CB C 20.730 0.30 1 238 26 26 ALA N N 117.920 0.30 1 239 27 27 PRO HA H 4.366 0.02 1 240 27 27 PRO HB2 H 2.408 0.02 2 241 27 27 PRO HB3 H 2.057 0.02 2 242 27 27 PRO HG2 H 1.899 0.02 2 243 27 27 PRO HG3 H 1.980 0.02 2 244 27 27 PRO HD2 H 2.674 0.02 2 245 27 27 PRO HD3 H 3.429 0.02 2 246 27 27 PRO C C 176.106 0.30 1 247 27 27 PRO CA C 64.930 0.30 1 248 27 27 PRO CB C 32.100 0.30 1 249 27 27 PRO CG C 27.349 0.30 1 250 27 27 PRO CD C 51.422 0.30 1 251 28 28 TRP H H 6.347 0.02 1 252 28 28 TRP HA H 4.545 0.02 1 253 28 28 TRP HB2 H 3.641 0.02 2 254 28 28 TRP HB3 H 3.169 0.02 2 255 28 28 TRP HD1 H 7.413 0.02 1 256 28 28 TRP HE1 H 11.470 0.02 3 257 28 28 TRP C C 175.940 0.30 1 258 28 28 TRP CA C 54.300 0.30 1 259 28 28 TRP CB C 29.230 0.30 1 260 28 28 TRP CD1 C 128.683 0.30 3 261 28 28 TRP N N 111.520 0.30 1 262 28 28 TRP NE1 N 136.020 0.30 1 263 29 29 CYS H H 6.531 0.02 1 264 29 29 CYS HA H 4.432 0.02 1 265 29 29 CYS HB2 H 2.323 0.02 2 266 29 29 CYS HB3 H 1.294 0.02 2 267 29 29 CYS C C 175.990 0.30 1 268 29 29 CYS CA C 58.720 0.30 1 269 29 29 CYS CB C 27.210 0.30 1 270 29 29 CYS N N 122.730 0.30 1 271 30 30 GLY H H 9.593 0.02 1 272 30 30 GLY HA2 H 3.939 0.02 2 273 30 30 GLY HA3 H 4.295 0.02 2 274 30 30 GLY CA C 49.280 0.30 1 275 30 30 GLY N N 120.620 0.30 1 276 31 31 PRO HA H 4.451 0.02 1 277 31 31 PRO HB2 H 2.523 0.02 2 278 31 31 PRO HB3 H 1.878 0.02 2 279 31 31 PRO HG2 H 2.095 0.02 2 280 31 31 PRO HG3 H 2.290 0.02 2 281 31 31 PRO HD2 H 3.710 0.02 2 282 31 31 PRO C C 175.506 0.30 1 283 31 31 PRO CA C 65.780 0.30 1 284 31 31 PRO CB C 32.380 0.30 1 285 31 31 PRO CG C 27.952 0.30 1 286 31 31 PRO CD C 51.242 0.30 1 287 32 32 CYS H H 7.846 0.02 1 288 32 32 CYS HA H 4.223 0.02 1 289 32 32 CYS HB2 H 3.296 0.02 2 290 32 32 CYS HB3 H 3.795 0.02 2 291 32 32 CYS C C 177.375 0.30 1 292 32 32 CYS CA C 63.890 0.30 1 293 32 32 CYS CB C 28.370 0.30 1 294 32 32 CYS N N 114.970 0.30 1 295 33 33 LYS H H 7.997 0.02 1 296 33 33 LYS HA H 4.139 0.02 1 297 33 33 LYS HB2 H 2.098 0.02 2 298 33 33 LYS HB3 H 1.950 0.02 2 299 33 33 LYS HG2 H 1.514 0.02 2 300 33 33 LYS HG3 H 1.578 0.02 2 301 33 33 LYS HD2 H 1.521 0.02 2 302 33 33 LYS HD3 H 1.762 0.02 2 303 33 33 LYS HE2 H 2.816 0.02 2 304 33 33 LYS HE3 H 3.008 0.02 2 305 33 33 LYS C C 179.369 0.30 1 306 33 33 LYS CA C 59.240 0.30 1 307 33 33 LYS CB C 31.780 0.30 1 308 33 33 LYS CG C 25.316 0.30 1 309 33 33 LYS CD C 29.502 0.30 1 310 33 33 LYS CE C 42.198 0.30 1 311 33 33 LYS N N 121.400 0.30 1 312 34 34 MET H H 7.778 0.02 1 313 34 34 MET HA H 4.239 0.02 1 314 34 34 MET HB2 H 1.990 0.02 2 315 34 34 MET HB3 H 1.835 0.02 2 316 34 34 MET HG2 H 2.358 0.02 2 317 34 34 MET HG3 H 2.447 0.02 2 318 34 34 MET HE H 2.048 0.02 1 319 34 34 MET C C 178.135 0.30 1 320 34 34 MET CA C 57.600 0.30 1 321 34 34 MET CB C 32.980 0.30 1 322 34 34 MET CG C 31.764 0.30 1 323 34 34 MET CE C 16.920 0.30 1 324 34 34 MET N N 116.350 0.30 1 325 35 35 ILE H H 7.668 0.02 1 326 35 35 ILE HA H 4.376 0.02 1 327 35 35 ILE HB H 2.039 0.02 1 328 35 35 ILE HG12 H 1.523 0.02 1 329 35 35 ILE HG13 H 1.681 0.02 1 330 35 35 ILE HG2 H 0.987 0.02 1 331 35 35 ILE HD1 H 0.887 0.02 1 332 35 35 ILE C C 176.465 0.30 1 333 35 35 ILE CA C 62.370 0.30 1 334 35 35 ILE CB C 39.640 0.30 1 335 35 35 ILE CG1 C 29.979 0.30 2 336 35 35 ILE CG2 C 16.630 0.30 1 337 35 35 ILE CD1 C 14.580 0.30 1 338 35 35 ILE N N 117.110 0.30 1 339 36 36 ALA H H 7.256 0.02 1 340 36 36 ALA HA H 3.926 0.02 1 341 36 36 ALA HB H 1.376 0.02 1 342 36 36 ALA CA C 57.650 0.30 1 343 36 36 ALA CB C 15.270 0.30 1 344 36 36 ALA N N 124.620 0.30 1 345 37 37 PRO HA H 4.383 0.02 1 346 37 37 PRO HB2 H 2.312 0.02 2 347 37 37 PRO HB3 H 1.970 0.02 2 348 37 37 PRO HG2 H 2.048 0.02 2 349 37 37 PRO HD2 H 3.600 0.02 2 350 37 37 PRO HD3 H 3.958 0.02 2 351 37 37 PRO C C 179.314 0.30 1 352 37 37 PRO CA C 65.460 0.30 1 353 37 37 PRO CB C 31.010 0.30 1 354 37 37 PRO CG C 28.008 0.30 1 355 37 37 PRO CD C 50.668 0.30 1 356 38 38 VAL H H 6.832 0.02 1 357 38 38 VAL HA H 3.806 0.02 1 358 38 38 VAL HB H 2.420 0.02 1 359 38 38 VAL HG1 H 0.855 0.02 2 360 38 38 VAL HG2 H 1.274 0.02 2 361 38 38 VAL C C 178.380 0.30 1 362 38 38 VAL CA C 65.780 0.30 1 363 38 38 VAL CB C 31.340 0.30 1 364 38 38 VAL CG1 C 21.502 0.30 1 365 38 38 VAL CG2 C 22.097 0.30 1 366 38 38 VAL N N 119.830 0.30 1 367 39 39 LEU H H 7.721 0.02 1 368 39 39 LEU HA H 3.856 0.02 1 369 39 39 LEU HB2 H 1.980 0.02 2 370 39 39 LEU HB3 H 1.248 0.02 2 371 39 39 LEU HG H 1.753 0.02 1 372 39 39 LEU HD1 H 0.624 0.02 2 373 39 39 LEU HD2 H 0.656 0.02 2 374 39 39 LEU C C 178.735 0.30 1 375 39 39 LEU CA C 57.610 0.30 1 376 39 39 LEU CB C 40.600 0.30 1 377 39 39 LEU CG C 26.199 0.30 1 378 39 39 LEU CD1 C 22.459 0.30 1 379 39 39 LEU CD2 C 26.208 0.30 1 380 39 39 LEU N N 117.610 0.30 1 381 40 40 GLU H H 7.370 0.02 1 382 40 40 GLU HA H 3.924 0.02 1 383 40 40 GLU HB2 H 2.080 0.02 2 384 40 40 GLU HG2 H 2.181 0.02 2 385 40 40 GLU HG3 H 2.296 0.02 2 386 40 40 GLU C C 179.228 0.30 1 387 40 40 GLU CA C 59.670 0.30 1 388 40 40 GLU CB C 28.760 0.30 1 389 40 40 GLU CG C 36.274 0.30 1 390 40 40 GLU N N 117.300 0.30 1 391 41 41 GLU H H 7.742 0.02 1 392 41 41 GLU HA H 4.040 0.02 1 393 41 41 GLU HB2 H 2.232 0.02 2 394 41 41 GLU HB3 H 2.003 0.02 2 395 41 41 GLU HG2 H 2.154 0.02 2 396 41 41 GLU HG3 H 2.537 0.02 2 397 41 41 GLU C C 179.353 0.30 1 398 41 41 GLU CA C 59.800 0.30 1 399 41 41 GLU CB C 29.800 0.30 1 400 41 41 GLU CG C 36.800 0.30 1 401 41 41 GLU N N 120.260 0.30 1 402 42 42 LEU H H 8.320 0.02 1 403 42 42 LEU HA H 3.901 0.02 1 404 42 42 LEU HB2 H 1.589 0.02 2 405 42 42 LEU HG H 1.589 0.02 1 406 42 42 LEU HD1 H 0.722 0.02 2 407 42 42 LEU HD2 H 0.673 0.02 2 408 42 42 LEU C C 178.489 0.30 1 409 42 42 LEU CA C 58.200 0.30 1 410 42 42 LEU CB C 42.360 0.30 1 411 42 42 LEU CG C 26.749 0.30 1 412 42 42 LEU CD1 C 25.030 0.30 1 413 42 42 LEU CD2 C 25.106 0.30 1 414 42 42 LEU N N 120.070 0.30 1 415 43 43 ASP H H 8.374 0.02 1 416 43 43 ASP HA H 4.243 0.02 1 417 43 43 ASP HB2 H 2.696 0.02 2 418 43 43 ASP HB3 H 2.621 0.02 2 419 43 43 ASP C C 178.633 0.30 1 420 43 43 ASP CA C 57.610 0.30 1 421 43 43 ASP CB C 42.650 0.30 1 422 43 43 ASP N N 118.940 0.30 1 423 44 44 GLN H H 7.735 0.02 1 424 44 44 GLN HA H 4.000 0.02 1 425 44 44 GLN HB2 H 2.195 0.02 2 426 44 44 GLN HB3 H 2.257 0.02 2 427 44 44 GLN HG2 H 2.480 0.02 2 428 44 44 GLN HG3 H 2.556 0.02 2 429 44 44 GLN HE21 H 7.534 0.02 2 430 44 44 GLN HE22 H 6.823 0.02 2 431 44 44 GLN C C 178.289 0.30 1 432 44 44 GLN CA C 58.740 0.30 1 433 44 44 GLN CB C 28.450 0.30 1 434 44 44 GLN CG C 34.082 0.30 1 435 44 44 GLN N N 117.250 0.30 1 436 44 44 GLN NE2 N 112.089 0.30 1 437 45 45 GLU H H 7.842 0.02 1 438 45 45 GLU HA H 4.196 0.02 1 439 45 45 GLU HB2 H 2.037 0.02 2 440 45 45 GLU HG2 H 2.235 0.02 2 441 45 45 GLU HG3 H 2.428 0.02 2 442 45 45 GLU C C 178.524 0.30 1 443 45 45 GLU CA C 58.530 0.30 1 444 45 45 GLU CB C 31.040 0.30 1 445 45 45 GLU CG C 36.262 0.30 1 446 45 45 GLU N N 117.020 0.30 1 447 46 46 MET H H 8.610 0.02 1 448 46 46 MET HA H 4.753 0.02 1 449 46 46 MET HB2 H 2.146 0.02 2 450 46 46 MET HB3 H 2.098 0.02 2 451 46 46 MET HG2 H 2.464 0.02 2 452 46 46 MET HG3 H 2.558 0.02 2 453 46 46 MET HE H 2.034 0.02 1 454 46 46 MET C C 177.556 0.30 1 455 46 46 MET CA C 55.710 0.30 1 456 46 46 MET CB C 33.720 0.30 1 457 46 46 MET CG C 32.286 0.30 1 458 46 46 MET CE C 17.440 0.30 1 459 46 46 MET N N 114.860 0.30 1 460 47 47 GLY H H 8.102 0.02 1 461 47 47 GLY HA2 H 4.196 0.02 2 462 47 47 GLY HA3 H 4.101 0.02 2 463 47 47 GLY C C 174.272 0.30 1 464 47 47 GLY CA C 47.520 0.30 1 465 47 47 GLY N N 110.410 0.30 1 466 48 48 ASP H H 8.636 0.02 1 467 48 48 ASP HA H 4.525 0.02 1 468 48 48 ASP HB2 H 2.733 0.02 2 469 48 48 ASP C C 177.081 0.30 1 470 48 48 ASP CA C 55.240 0.30 1 471 48 48 ASP CB C 39.780 0.30 1 472 48 48 ASP N N 118.160 0.30 1 473 49 49 LYS H H 7.967 0.02 1 474 49 49 LYS HA H 4.388 0.02 1 475 49 49 LYS HB2 H 1.915 0.02 2 476 49 49 LYS HB3 H 1.774 0.02 2 477 49 49 LYS HG2 H 1.486 0.02 2 478 49 49 LYS HD2 H 1.714 0.02 2 479 49 49 LYS HE2 H 3.024 0.02 2 480 49 49 LYS C C 174.613 0.30 1 481 49 49 LYS CA C 56.840 0.30 1 482 49 49 LYS CB C 34.420 0.30 1 483 49 49 LYS CG C 24.811 0.30 1 484 49 49 LYS CD C 29.316 0.30 1 485 49 49 LYS CE C 42.065 0.30 1 486 49 49 LYS N N 118.000 0.30 1 487 50 50 LEU H H 7.682 0.02 1 488 50 50 LEU HA H 4.597 0.02 1 489 50 50 LEU HB2 H 1.106 0.02 2 490 50 50 LEU HB3 H 1.724 0.02 2 491 50 50 LEU HG H 1.387 0.02 1 492 50 50 LEU HD1 H 0.812 0.02 2 493 50 50 LEU HD2 H 0.780 0.02 2 494 50 50 LEU C C 173.497 0.30 1 495 50 50 LEU CA C 53.700 0.30 1 496 50 50 LEU CB C 46.260 0.30 1 497 50 50 LEU CG C 27.032 0.30 1 498 50 50 LEU CD1 C 23.883 0.30 1 499 50 50 LEU CD2 C 27.001 0.30 1 500 50 50 LEU N N 119.290 0.30 1 501 51 51 LYS H H 7.621 0.02 1 502 51 51 LYS HA H 4.739 0.02 1 503 51 51 LYS HB2 H 1.724 0.02 2 504 51 51 LYS HB3 H 1.803 0.02 2 505 51 51 LYS HG2 H 1.441 0.02 2 506 51 51 LYS HG3 H 1.140 0.02 2 507 51 51 LYS HD2 H 1.643 0.02 2 508 51 51 LYS HE2 H 2.797 0.02 2 509 51 51 LYS HE3 H 2.957 0.02 2 510 51 51 LYS C C 174.320 0.30 1 511 51 51 LYS CA C 55.160 0.30 1 512 51 51 LYS CB C 34.890 0.30 1 513 51 51 LYS CG C 25.093 0.30 1 514 51 51 LYS CD C 29.933 0.30 1 515 51 51 LYS CE C 42.190 0.30 1 516 51 51 LYS N N 125.760 0.30 1 517 52 52 ILE H H 8.930 0.02 1 518 52 52 ILE HA H 5.157 0.02 1 519 52 52 ILE HB H 1.756 0.02 1 520 52 52 ILE HG12 H 0.865 0.02 1 521 52 52 ILE HG13 H 1.687 0.02 1 522 52 52 ILE HG2 H 0.765 0.02 1 523 52 52 ILE HD1 H 0.792 0.02 1 524 52 52 ILE C C 174.692 0.30 1 525 52 52 ILE CA C 60.120 0.30 1 526 52 52 ILE CB C 39.130 0.30 1 527 52 52 ILE CG1 C 28.282 0.30 2 528 52 52 ILE CG2 C 17.591 0.30 1 529 52 52 ILE CD1 C 14.733 0.30 1 530 52 52 ILE N N 127.970 0.30 1 531 53 53 VAL H H 8.949 0.02 1 532 53 53 VAL HA H 5.091 0.02 1 533 53 53 VAL HB H 1.480 0.02 1 534 53 53 VAL HG2 H 0.543 0.02 2 535 53 53 VAL C C 174.519 0.30 1 536 53 53 VAL CA C 58.920 0.30 1 537 53 53 VAL CB C 34.710 0.30 1 538 53 53 VAL CG2 C 21.920 0.30 1 539 53 53 VAL N N 125.010 0.30 1 540 54 54 LYS H H 8.962 0.02 1 541 54 54 LYS HA H 5.142 0.02 1 542 54 54 LYS HB2 H 1.724 0.02 2 543 54 54 LYS HB3 H 1.599 0.02 2 544 54 54 LYS HG2 H 1.349 0.02 2 545 54 54 LYS HG3 H 1.145 0.02 2 546 54 54 LYS HD2 H 1.072 0.02 2 547 54 54 LYS HD3 H 1.270 0.02 2 548 54 54 LYS HE2 H 2.070 0.02 2 549 54 54 LYS C C 175.093 0.30 1 550 54 54 LYS CA C 55.020 0.30 1 551 54 54 LYS CB C 35.160 0.30 1 552 54 54 LYS CG C 24.615 0.30 1 553 54 54 LYS CD C 29.552 0.30 1 554 54 54 LYS CE C 41.022 0.30 1 555 54 54 LYS N N 124.800 0.30 1 556 55 55 ILE H H 9.093 0.02 1 557 55 55 ILE HA H 4.698 0.02 1 558 55 55 ILE HB H 1.205 0.02 1 559 55 55 ILE HG12 H 0.588 0.02 1 560 55 55 ILE HG13 H 1.428 0.02 1 561 55 55 ILE HG2 H 0.170 0.02 1 562 55 55 ILE HD1 H 0.408 0.02 1 563 55 55 ILE C C 171.760 0.30 1 564 55 55 ILE CA C 59.240 0.30 1 565 55 55 ILE CB C 41.580 0.30 1 566 55 55 ILE CG1 C 29.040 0.30 2 567 55 55 ILE CG2 C 15.208 0.30 1 568 55 55 ILE CD1 C 15.031 0.30 1 569 55 55 ILE N N 121.760 0.30 1 570 56 56 ASP H H 8.417 0.02 1 571 56 56 ASP HA H 4.098 0.02 1 572 56 56 ASP HB2 H 2.481 0.02 2 573 56 56 ASP HB3 H 2.150 0.02 2 574 56 56 ASP C C 179.599 0.30 1 575 56 56 ASP CA C 52.240 0.30 1 576 56 56 ASP CB C 40.570 0.30 1 577 56 56 ASP N N 128.680 0.30 1 578 57 57 VAL H H 9.010 0.02 1 579 57 57 VAL HA H 4.028 0.02 1 580 57 57 VAL HB H 2.267 0.02 1 581 57 57 VAL HG1 H 0.852 0.02 2 582 57 57 VAL HG2 H 1.182 0.02 2 583 57 57 VAL C C 176.760 0.30 1 584 57 57 VAL CA C 63.980 0.30 1 585 57 57 VAL CB C 31.270 0.30 1 586 57 57 VAL CG1 C 19.098 0.30 1 587 57 57 VAL CG2 C 23.873 0.30 1 588 57 57 VAL N N 122.820 0.30 1 589 58 58 ASP H H 8.762 0.02 1 590 58 58 ASP HA H 4.552 0.02 1 591 58 58 ASP HB2 H 3.098 0.02 2 592 58 58 ASP HB3 H 2.611 0.02 2 593 58 58 ASP C C 178.850 0.30 1 594 58 58 ASP CA C 56.720 0.30 1 595 58 58 ASP CB C 39.930 0.30 1 596 58 58 ASP N N 122.610 0.30 1 597 59 59 GLU H H 7.220 0.02 1 598 59 59 GLU HA H 4.322 0.02 1 599 59 59 GLU HB2 H 2.142 0.02 2 600 59 59 GLU HB3 H 1.731 0.02 2 601 59 59 GLU HG2 H 2.157 0.02 2 602 59 59 GLU HG3 H 2.281 0.02 2 603 59 59 GLU C C 176.029 0.30 1 604 59 59 GLU CA C 56.440 0.30 1 605 59 59 GLU CB C 32.250 0.30 1 606 59 59 GLU CG C 36.608 0.30 1 607 59 59 GLU N N 116.580 0.30 1 608 60 60 ASN H H 7.502 0.02 1 609 60 60 ASN HA H 5.277 0.02 1 610 60 60 ASN HB2 H 2.786 0.02 2 611 60 60 ASN HB3 H 2.589 0.02 2 612 60 60 ASN HD21 H 7.581 0.02 2 613 60 60 ASN HD22 H 8.305 0.02 2 614 60 60 ASN C C 173.960 0.30 1 615 60 60 ASN CA C 52.760 0.30 1 616 60 60 ASN CB C 39.740 0.30 1 617 60 60 ASN N N 119.420 0.30 1 618 60 60 ASN ND2 N 121.630 0.30 1 619 61 61 GLN H H 8.481 0.02 1 620 61 61 GLN HA H 4.225 0.02 1 621 61 61 GLN HB2 H 2.194 0.02 2 622 61 61 GLN HB3 H 2.057 0.02 2 623 61 61 GLN HG2 H 2.481 0.02 2 624 61 61 GLN HG3 H 2.560 0.02 2 625 61 61 GLN HE21 H 6.827 0.02 2 626 61 61 GLN HE22 H 7.627 0.02 2 627 61 61 GLN C C 179.698 0.30 1 628 61 61 GLN CA C 58.410 0.30 1 629 61 61 GLN CB C 29.230 0.30 1 630 61 61 GLN CG C 34.320 0.30 1 631 61 61 GLN N N 119.540 0.30 1 632 61 61 GLN NE2 N 112.641 0.30 1 633 62 62 GLU H H 9.498 0.02 1 634 62 62 GLU HA H 4.095 0.02 1 635 62 62 GLU HB2 H 1.964 0.02 2 636 62 62 GLU HG2 H 2.313 0.02 2 637 62 62 GLU HG3 H 2.148 0.02 2 638 62 62 GLU C C 180.081 0.30 1 639 62 62 GLU CA C 59.840 0.30 1 640 62 62 GLU CB C 29.170 0.30 1 641 62 62 GLU CG C 36.477 0.30 1 642 62 62 GLU N N 122.430 0.30 1 643 63 63 THR H H 8.878 0.02 1 644 63 63 THR HA H 3.827 0.02 1 645 63 63 THR HB H 3.745 0.02 1 646 63 63 THR HG2 H 0.506 0.02 1 647 63 63 THR C C 175.981 0.30 1 648 63 63 THR CA C 68.120 0.30 1 649 63 63 THR CB C 68.120 0.30 1 650 63 63 THR CG2 C 21.429 0.30 1 651 63 63 THR N N 119.440 0.30 1 652 64 64 ALA H H 7.792 0.02 1 653 64 64 ALA HA H 3.791 0.02 1 654 64 64 ALA HB H 1.475 0.02 1 655 64 64 ALA C C 179.243 0.30 1 656 64 64 ALA CA C 55.860 0.30 1 657 64 64 ALA CB C 17.770 0.30 1 658 64 64 ALA N N 122.480 0.30 1 659 65 65 GLY H H 8.106 0.02 1 660 65 65 GLY HA2 H 3.876 0.02 2 661 65 65 GLY C C 177.270 0.30 1 662 65 65 GLY CA C 46.900 0.30 1 663 65 65 GLY N N 103.810 0.30 1 664 66 66 LYS H H 7.992 0.02 1 665 66 66 LYS HA H 3.895 0.02 1 666 66 66 LYS HB2 H 1.843 0.02 2 667 66 66 LYS HB3 H 1.703 0.02 2 668 66 66 LYS HG2 H 0.745 0.02 2 669 66 66 LYS HG3 H 1.229 0.02 2 670 66 66 LYS HD2 H 1.519 0.02 2 671 66 66 LYS HE2 H 2.815 0.02 2 672 66 66 LYS C C 177.922 0.30 1 673 66 66 LYS CA C 59.190 0.30 1 674 66 66 LYS CB C 32.350 0.30 1 675 66 66 LYS CG C 24.811 0.30 1 676 66 66 LYS CD C 29.443 0.30 1 677 66 66 LYS CE C 42.205 0.30 1 678 66 66 LYS N N 123.890 0.30 1 679 67 67 TYR H H 7.263 0.02 1 680 67 67 TYR HA H 4.298 0.02 1 681 67 67 TYR HB2 H 3.142 0.02 2 682 67 67 TYR HB3 H 2.149 0.02 2 683 67 67 TYR HD1 H 7.231 0.02 3 684 67 67 TYR HD2 H 7.239 0.02 3 685 67 67 TYR HE1 H 6.675 0.02 3 686 67 67 TYR C C 175.101 0.30 1 687 67 67 TYR CA C 59.120 0.30 1 688 67 67 TYR CB C 38.350 0.30 1 689 67 67 TYR CD1 C 124.699 0.30 3 690 67 67 TYR CD2 C 132.943 0.30 3 691 67 67 TYR CE1 C 117.569 0.30 3 692 67 67 TYR N N 113.630 0.30 1 693 68 68 GLY H H 7.619 0.02 1 694 68 68 GLY HA2 H 3.802 0.02 2 695 68 68 GLY C C 174.771 0.30 1 696 68 68 GLY CA C 47.010 0.30 1 697 68 68 GLY N N 109.630 0.30 1 698 69 69 VAL H H 8.052 0.02 1 699 69 69 VAL HA H 3.622 0.02 1 700 69 69 VAL HB H 1.646 0.02 1 701 69 69 VAL HG1 H 0.010 0.02 2 702 69 69 VAL HG2 H 0.693 0.02 2 703 69 69 VAL C C 175.681 0.30 1 704 69 69 VAL CA C 64.030 0.30 1 705 69 69 VAL CB C 30.820 0.30 1 706 69 69 VAL CG1 C 20.365 0.30 1 707 69 69 VAL CG2 C 21.232 0.30 1 708 69 69 VAL N N 120.090 0.30 1 709 70 70 MET H H 8.524 0.02 1 710 70 70 MET HA H 4.632 0.02 1 711 70 70 MET HB2 H 2.148 0.02 2 712 70 70 MET HB3 H 1.941 0.02 2 713 70 70 MET HG2 H 2.446 0.02 2 714 70 70 MET HG3 H 2.565 0.02 2 715 70 70 MET HE H 1.676 0.02 1 716 70 70 MET C C 175.506 0.30 1 717 70 70 MET CA C 55.260 0.30 1 718 70 70 MET CB C 34.310 0.30 1 719 70 70 MET CG C 31.894 0.30 1 720 70 70 MET CE C 16.229 0.30 1 721 70 70 MET N N 127.410 0.30 1 722 71 71 SER H H 7.846 0.02 1 723 71 71 SER HA H 4.705 0.02 1 724 71 71 SER HB2 H 3.696 0.02 2 725 71 71 SER C C 171.901 0.30 1 726 71 71 SER CA C 57.350 0.30 1 727 71 71 SER CB C 64.890 0.30 1 728 71 71 SER N N 114.970 0.30 1 729 72 72 ILE H H 8.334 0.02 1 730 72 72 ILE HA H 4.800 0.02 1 731 72 72 ILE HB H 1.739 0.02 1 732 72 72 ILE HG12 H 1.569 0.02 1 733 72 72 ILE HG13 H 1.145 0.02 1 734 72 72 ILE HG2 H 0.737 0.02 1 735 72 72 ILE HD1 H 0.433 0.02 1 736 72 72 ILE CA C 57.730 0.30 1 737 72 72 ILE CB C 41.010 0.30 1 738 72 72 ILE CG1 C 24.977 0.30 2 739 72 72 ILE CG2 C 19.197 0.30 1 740 72 72 ILE CD1 C 15.492 0.30 1 741 72 72 ILE N N 116.720 0.30 1 742 73 73 PRO HA H 5.166 0.02 1 743 73 73 PRO HB2 H 2.828 0.02 2 744 73 73 PRO HB3 H 1.933 0.02 2 745 73 73 PRO HG2 H 1.737 0.02 2 746 73 73 PRO HG3 H 1.792 0.02 2 747 73 73 PRO HD2 H 3.582 0.02 2 748 73 73 PRO HD3 H 3.660 0.02 2 749 73 73 PRO C C 177.439 0.30 1 750 73 73 PRO CA C 62.840 0.30 1 751 73 73 PRO CB C 34.580 0.30 1 752 73 73 PRO CG C 24.421 0.30 1 753 73 73 PRO CD C 50.956 0.30 1 754 74 74 THR H H 8.357 0.02 1 755 74 74 THR HA H 4.961 0.02 1 756 74 74 THR HB H 3.939 0.02 1 757 74 74 THR HG2 H 1.064 0.02 1 758 74 74 THR C C 171.586 0.30 1 759 74 74 THR CA C 64.300 0.30 1 760 74 74 THR CB C 72.350 0.30 1 761 74 74 THR CG2 C 21.422 0.30 1 762 74 74 THR N N 119.980 0.30 1 763 75 75 LEU H H 9.488 0.02 1 764 75 75 LEU HA H 5.921 0.02 1 765 75 75 LEU HB2 H 1.675 0.02 2 766 75 75 LEU HB3 H 1.350 0.02 2 767 75 75 LEU HG H 1.723 0.02 1 768 75 75 LEU HD1 H 0.861 0.02 2 769 75 75 LEU C C 175.349 0.30 1 770 75 75 LEU CA C 52.910 0.30 1 771 75 75 LEU CB C 43.000 0.30 1 772 75 75 LEU CG C 28.911 0.30 1 773 75 75 LEU CD1 C 25.634 0.30 1 774 75 75 LEU N N 128.970 0.30 1 775 76 76 LEU H H 9.096 0.02 1 776 76 76 LEU HA H 5.318 0.02 1 777 76 76 LEU HB2 H 1.730 0.02 2 778 76 76 LEU HB3 H 1.468 0.02 2 779 76 76 LEU HG H 0.677 0.02 1 780 76 76 LEU HD1 H 0.738 0.02 2 781 76 76 LEU HD2 H 0.915 0.02 2 782 76 76 LEU C C 176.926 0.30 1 783 76 76 LEU CA C 52.580 0.30 1 784 76 76 LEU CB C 44.880 0.30 1 785 76 76 LEU CG C 26.682 0.30 1 786 76 76 LEU CD1 C 24.477 0.30 1 787 76 76 LEU CD2 C 24.491 0.30 1 788 76 76 LEU N N 120.330 0.30 1 789 77 77 VAL H H 8.613 0.02 1 790 77 77 VAL HA H 4.962 0.02 1 791 77 77 VAL HB H 1.650 0.02 1 792 77 77 VAL HG1 H 0.625 0.02 2 793 77 77 VAL HG2 H 0.703 0.02 2 794 77 77 VAL C C 175.038 0.30 1 795 77 77 VAL CA C 61.440 0.30 1 796 77 77 VAL CB C 31.810 0.30 1 797 77 77 VAL CG1 C 21.309 0.30 1 798 77 77 VAL CG2 C 21.306 0.30 1 799 77 77 VAL N N 121.360 0.30 1 800 78 78 LEU H H 9.693 0.02 1 801 78 78 LEU HA H 5.398 0.02 1 802 78 78 LEU HB2 H 1.591 0.02 2 803 78 78 LEU HB3 H 1.361 0.02 2 804 78 78 LEU HG H 1.368 0.02 1 805 78 78 LEU HD1 H 0.724 0.02 2 806 78 78 LEU HD2 H 0.681 0.02 2 807 78 78 LEU C C 174.647 0.30 1 808 78 78 LEU CA C 54.350 0.30 1 809 78 78 LEU CB C 44.630 0.30 1 810 78 78 LEU CG C 29.241 0.30 1 811 78 78 LEU CD1 C 27.008 0.30 1 812 78 78 LEU CD2 C 26.980 0.30 1 813 78 78 LEU N N 129.340 0.30 1 814 79 79 LYS H H 8.923 0.02 1 815 79 79 LYS HA H 4.986 0.02 1 816 79 79 LYS HB2 H 1.830 0.02 2 817 79 79 LYS HB3 H 1.274 0.02 2 818 79 79 LYS HG2 H 1.227 0.02 2 819 79 79 LYS HG3 H 1.298 0.02 2 820 79 79 LYS HD2 H 1.775 0.02 2 821 79 79 LYS HE2 H 3.057 0.02 2 822 79 79 LYS C C 176.359 0.30 1 823 79 79 LYS CA C 54.800 0.30 1 824 79 79 LYS CB C 35.680 0.30 1 825 79 79 LYS CG C 25.390 0.30 1 826 79 79 LYS CD C 30.179 0.30 1 827 79 79 LYS CE C 42.465 0.30 1 828 79 79 LYS N N 119.690 0.30 1 829 80 80 ASP H H 9.319 0.02 1 830 80 80 ASP HA H 4.272 0.02 1 831 80 80 ASP HB2 H 3.001 0.02 2 832 80 80 ASP HB3 H 2.726 0.02 2 833 80 80 ASP C C 176.062 0.30 1 834 80 80 ASP CA C 56.130 0.30 1 835 80 80 ASP CB C 39.840 0.30 1 836 80 80 ASP N N 129.940 0.30 1 837 81 81 GLY H H 9.559 0.02 1 838 81 81 GLY HA2 H 4.216 0.02 2 839 81 81 GLY HA3 H 3.590 0.02 2 840 81 81 GLY C C 173.722 0.30 1 841 81 81 GLY CA C 45.660 0.30 1 842 81 81 GLY N N 104.180 0.30 1 843 82 82 GLU H H 7.685 0.02 1 844 82 82 GLU HA H 4.650 0.02 1 845 82 82 GLU HB2 H 2.063 0.02 2 846 82 82 GLU HB3 H 1.927 0.02 2 847 82 82 GLU HG2 H 2.146 0.02 2 848 82 82 GLU HG3 H 2.304 0.02 2 849 82 82 GLU C C 175.972 0.30 1 850 82 82 GLU CA C 54.290 0.30 1 851 82 82 GLU CB C 31.650 0.30 1 852 82 82 GLU CG C 35.697 0.30 1 853 82 82 GLU N N 121.000 0.30 1 854 83 83 VAL H H 8.998 0.02 1 855 83 83 VAL HA H 4.043 0.02 1 856 83 83 VAL HB H 2.103 0.02 1 857 83 83 VAL HG1 H 0.916 0.02 2 858 83 83 VAL HG2 H 1.175 0.02 2 859 83 83 VAL C C 177.293 0.30 1 860 83 83 VAL CA C 64.800 0.30 1 861 83 83 VAL CB C 31.750 0.30 1 862 83 83 VAL CG1 C 22.138 0.30 1 863 83 83 VAL CG2 C 22.884 0.30 1 864 83 83 VAL N N 124.760 0.30 1 865 84 84 VAL H H 9.321 0.02 1 866 84 84 VAL HA H 4.613 0.02 1 867 84 84 VAL HB H 1.992 0.02 1 868 84 84 VAL HG1 H 0.050 0.02 2 869 84 84 VAL HG2 H 0.865 0.02 2 870 84 84 VAL C C 176.222 0.30 1 871 84 84 VAL CA C 61.190 0.30 1 872 84 84 VAL CB C 34.180 0.30 1 873 84 84 VAL CG1 C 18.393 0.30 1 874 84 84 VAL CG2 C 21.825 0.30 1 875 84 84 VAL N N 121.360 0.30 1 876 85 85 GLU H H 7.677 0.02 1 877 85 85 GLU HA H 4.699 0.02 1 878 85 85 GLU HB2 H 2.040 0.02 2 879 85 85 GLU HB3 H 1.614 0.02 2 880 85 85 GLU HG2 H 2.146 0.02 2 881 85 85 GLU HG3 H 2.370 0.02 2 882 85 85 GLU C C 174.812 0.30 1 883 85 85 GLU CA C 56.190 0.30 1 884 85 85 GLU CB C 33.320 0.30 1 885 85 85 GLU CG C 34.498 0.30 1 886 85 85 GLU N N 117.920 0.30 1 887 86 86 THR H H 8.683 0.02 1 888 86 86 THR HA H 4.824 0.02 1 889 86 86 THR HB H 3.862 0.02 1 890 86 86 THR HG2 H 1.052 0.02 1 891 86 86 THR C C 173.441 0.30 1 892 86 86 THR CA C 62.380 0.30 1 893 86 86 THR CB C 71.410 0.30 1 894 86 86 THR CG2 C 20.509 0.30 1 895 86 86 THR N N 117.590 0.30 1 896 87 87 SER H H 9.258 0.02 1 897 87 87 SER HA H 4.770 0.02 1 898 87 87 SER HB2 H 3.704 0.02 2 899 87 87 SER HB3 H 3.428 0.02 2 900 87 87 SER C C 173.742 0.30 1 901 87 87 SER CA C 56.970 0.30 1 902 87 87 SER CB C 64.270 0.30 1 903 87 87 SER N N 120.930 0.30 1 904 88 88 VAL H H 9.006 0.02 1 905 88 88 VAL HA H 4.694 0.02 1 906 88 88 VAL HB H 1.964 0.02 1 907 88 88 VAL HG1 H 0.868 0.02 2 908 88 88 VAL HG2 H 0.957 0.02 2 909 88 88 VAL C C 176.561 0.30 1 910 88 88 VAL CA C 62.260 0.30 1 911 88 88 VAL CB C 33.650 0.30 1 912 88 88 VAL CG1 C 21.247 0.30 1 913 88 88 VAL CG2 C 20.868 0.30 1 914 88 88 VAL N N 131.070 0.30 1 915 89 89 GLY H H 8.372 0.02 1 916 89 89 GLY HA2 H 4.502 0.02 2 917 89 89 GLY HA3 H 3.660 0.02 2 918 89 89 GLY C C 173.035 0.30 1 919 89 89 GLY CA C 43.550 0.30 1 920 89 89 GLY N N 112.270 0.30 1 921 90 90 PHE H H 8.907 0.02 1 922 90 90 PHE HA H 3.884 0.02 1 923 90 90 PHE HB2 H 3.063 0.02 2 924 90 90 PHE HB3 H 2.875 0.02 2 925 90 90 PHE HD1 H 6.991 0.02 3 926 90 90 PHE HE1 H 7.186 0.02 3 927 90 90 PHE C C 175.029 0.30 1 928 90 90 PHE CA C 61.080 0.30 1 929 90 90 PHE CB C 39.420 0.30 1 930 90 90 PHE CD1 C 131.209 0.30 3 931 90 90 PHE N N 118.210 0.30 1 932 91 91 LYS H H 5.920 0.02 1 933 91 91 LYS HA H 4.244 0.02 1 934 91 91 LYS HB2 H 1.141 0.02 2 935 91 91 LYS HB3 H 1.445 0.02 2 936 91 91 LYS HG2 H 1.188 0.02 2 937 91 91 LYS HD2 H 1.350 0.02 2 938 91 91 LYS HD3 H 1.588 0.02 2 939 91 91 LYS HE2 H 2.835 0.02 2 940 91 91 LYS HE3 H 2.904 0.02 2 941 91 91 LYS CA C 52.360 0.30 1 942 91 91 LYS CB C 36.410 0.30 1 943 91 91 LYS CG C 24.881 0.30 1 944 91 91 LYS CD C 28.797 0.30 1 945 91 91 LYS CE C 42.499 0.30 1 946 91 91 LYS N N 127.850 0.30 1 947 92 92 PRO HA H 4.358 0.02 1 948 92 92 PRO HB2 H 2.419 0.02 2 949 92 92 PRO HB3 H 2.243 0.02 2 950 92 92 PRO HG2 H 1.833 0.02 2 951 92 92 PRO HG3 H 2.147 0.02 2 952 92 92 PRO HD2 H 3.408 0.02 2 953 92 92 PRO HD3 H 3.504 0.02 2 954 92 92 PRO C C 176.979 0.30 1 955 92 92 PRO CA C 61.170 0.30 1 956 92 92 PRO CB C 33.100 0.30 1 957 92 92 PRO CG C 27.546 0.30 1 958 92 92 PRO CD C 50.002 0.30 1 959 93 93 LYS H H 8.951 0.02 1 960 93 93 LYS HA H 3.404 0.02 1 961 93 93 LYS HB2 H 1.913 0.02 2 962 93 93 LYS HB3 H 1.735 0.02 2 963 93 93 LYS HG2 H 1.234 0.02 2 964 93 93 LYS HD2 H 1.617 0.02 2 965 93 93 LYS HE2 H 2.730 0.02 2 966 93 93 LYS HE3 H 2.845 0.02 2 967 93 93 LYS C C 177.941 0.30 1 968 93 93 LYS CA C 61.060 0.30 1 969 93 93 LYS CB C 32.500 0.30 1 970 93 93 LYS CG C 24.463 0.30 1 971 93 93 LYS CD C 29.327 0.30 1 972 93 93 LYS CE C 41.415 0.30 1 973 93 93 LYS N N 120.490 0.30 1 974 94 94 GLU H H 9.644 0.02 1 975 94 94 GLU HA H 4.111 0.02 1 976 94 94 GLU HB2 H 1.996 0.02 2 977 94 94 GLU HG2 H 2.316 0.02 2 978 94 94 GLU HG3 H 2.436 0.02 2 979 94 94 GLU C C 178.775 0.30 1 980 94 94 GLU CA C 60.300 0.30 1 981 94 94 GLU CB C 28.160 0.30 1 982 94 94 GLU CG C 36.520 0.30 1 983 94 94 GLU N N 116.170 0.30 1 984 95 95 ALA H H 6.945 0.02 1 985 95 95 ALA HA H 4.279 0.02 1 986 95 95 ALA HB H 1.446 0.02 1 987 95 95 ALA C C 180.773 0.30 1 988 95 95 ALA CA C 54.080 0.30 1 989 95 95 ALA CB C 18.820 0.30 1 990 95 95 ALA N N 121.330 0.30 1 991 96 96 LEU H H 7.549 0.02 1 992 96 96 LEU HA H 3.952 0.02 1 993 96 96 LEU HB2 H 1.744 0.02 2 994 96 96 LEU HB3 H 1.074 0.02 2 995 96 96 LEU HG H 1.469 0.02 1 996 96 96 LEU HD1 H 0.591 0.02 2 997 96 96 LEU HD2 H 0.560 0.02 2 998 96 96 LEU C C 178.462 0.30 1 999 96 96 LEU CA C 57.390 0.30 1 1000 96 96 LEU CB C 41.840 0.30 1 1001 96 96 LEU CG C 26.200 0.30 1 1002 96 96 LEU CD1 C 25.895 0.30 1 1003 96 96 LEU CD2 C 22.966 0.30 1 1004 96 96 LEU N N 119.070 0.30 1 1005 97 97 GLN H H 8.707 0.02 1 1006 97 97 GLN HA H 3.663 0.02 1 1007 97 97 GLN HB2 H 2.080 0.02 2 1008 97 97 GLN HB3 H 2.003 0.02 2 1009 97 97 GLN HG2 H 2.202 0.02 2 1010 97 97 GLN HG3 H 2.301 0.02 2 1011 97 97 GLN HE21 H 7.349 0.02 2 1012 97 97 GLN HE22 H 6.862 0.02 2 1013 97 97 GLN C C 177.513 0.30 1 1014 97 97 GLN CA C 59.690 0.30 1 1015 97 97 GLN CB C 28.630 0.30 1 1016 97 97 GLN CG C 34.654 0.30 1 1017 97 97 GLN N N 118.370 0.30 1 1018 97 97 GLN NE2 N 111.418 0.30 1 1019 98 98 GLU H H 7.399 0.02 1 1020 98 98 GLU HA H 3.981 0.02 1 1021 98 98 GLU HB2 H 2.075 0.02 2 1022 98 98 GLU HG2 H 2.221 0.02 2 1023 98 98 GLU HG3 H 2.382 0.02 2 1024 98 98 GLU C C 178.388 0.30 1 1025 98 98 GLU CA C 59.530 0.30 1 1026 98 98 GLU CB C 29.490 0.30 1 1027 98 98 GLU CG C 36.271 0.30 1 1028 98 98 GLU N N 117.590 0.30 1 1029 99 99 LEU H H 7.256 0.02 1 1030 99 99 LEU HA H 4.020 0.02 1 1031 99 99 LEU HB2 H 1.822 0.02 2 1032 99 99 LEU HB3 H 1.634 0.02 2 1033 99 99 LEU HG H 1.703 0.02 1 1034 99 99 LEU HD1 H 0.757 0.02 2 1035 99 99 LEU HD2 H 0.823 0.02 2 1036 99 99 LEU C C 177.856 0.30 1 1037 99 99 LEU CA C 57.860 0.30 1 1038 99 99 LEU CB C 42.880 0.30 1 1039 99 99 LEU CG C 26.205 0.30 1 1040 99 99 LEU CD1 C 24.253 0.30 1 1041 99 99 LEU CD2 C 24.659 0.30 1 1042 99 99 LEU N N 117.900 0.30 1 1043 100 100 VAL H H 7.684 0.02 1 1044 100 100 VAL HA H 3.791 0.02 1 1045 100 100 VAL HB H 2.022 0.02 1 1046 100 100 VAL HG1 H 0.925 0.02 2 1047 100 100 VAL HG2 H 0.983 0.02 2 1048 100 100 VAL C C 178.428 0.30 1 1049 100 100 VAL CA C 65.640 0.30 1 1050 100 100 VAL CB C 32.310 0.30 1 1051 100 100 VAL CG1 C 22.623 0.30 1 1052 100 100 VAL CG2 C 21.670 0.30 1 1053 100 100 VAL N N 112.020 0.30 1 1054 101 101 ASN H H 8.555 0.02 1 1055 101 101 ASN HA H 4.440 0.02 1 1056 101 101 ASN HB2 H 2.872 0.02 2 1057 101 101 ASN HB3 H 2.689 0.02 2 1058 101 101 ASN HD21 H 7.314 0.02 2 1059 101 101 ASN HD22 H 6.662 0.02 2 1060 101 101 ASN C C 177.764 0.30 1 1061 101 101 ASN CA C 55.890 0.30 1 1062 101 101 ASN CB C 38.070 0.30 1 1063 101 101 ASN N N 118.330 0.30 1 1064 101 101 ASN ND2 N 108.994 0.30 1 1065 102 102 LYS H H 7.234 0.02 1 1066 102 102 LYS HA H 4.024 0.02 1 1067 102 102 LYS HB2 H 1.631 0.02 2 1068 102 102 LYS HB3 H 1.470 0.02 2 1069 102 102 LYS HG2 H 1.187 0.02 2 1070 102 102 LYS HG3 H 1.147 0.02 2 1071 102 102 LYS HD2 H 1.612 0.02 2 1072 102 102 LYS HE2 H 2.870 0.02 2 1073 102 102 LYS HE3 H 2.952 0.02 2 1074 102 102 LYS C C 176.616 0.30 1 1075 102 102 LYS CA C 58.190 0.30 1 1076 102 102 LYS CB C 32.250 0.30 1 1077 102 102 LYS CG C 24.268 0.30 1 1078 102 102 LYS CD C 29.424 0.30 1 1079 102 102 LYS CE C 41.914 0.30 1 1080 102 102 LYS N N 116.330 0.30 1 1081 103 103 HIS H H 7.789 0.02 1 1082 103 103 HIS HA H 4.704 0.02 1 1083 103 103 HIS HB2 H 3.319 0.02 2 1084 103 103 HIS HB3 H 2.673 0.02 2 1085 103 103 HIS HD2 H 7.558 0.02 3 1086 103 103 HIS HE1 H 8.196 0.02 3 1087 103 103 HIS C C 173.301 0.30 1 1088 103 103 HIS CA C 55.980 0.30 1 1089 103 103 HIS CB C 31.750 0.30 1 1090 103 103 HIS CE1 C 138.372 0.30 1 1091 103 103 HIS N N 115.820 0.30 1 1092 104 104 LEU H H 7.047 0.02 1 1093 104 104 LEU HA H 4.222 0.02 1 1094 104 104 LEU HB2 H 1.640 0.02 2 1095 104 104 LEU HG H 1.797 0.02 1 1096 104 104 LEU HD1 H 0.885 0.02 2 1097 104 104 LEU HD2 H 0.865 0.02 2 1098 104 104 LEU CA C 56.880 0.30 1 1099 104 104 LEU CB C 43.780 0.30 1 1100 104 104 LEU CG C 26.750 0.30 1 1101 104 104 LEU CD1 C 26.241 0.30 1 1102 104 104 LEU CD2 C 23.691 0.30 1 1103 104 104 LEU N N 125.840 0.30 1 stop_ save_