data_16610 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the N-terminal domain (residues 1-111) of Brugia malayi asparaginyl-tRNA synthetase ; _BMRB_accession_number 16610 _BMRB_flat_file_name bmr16610.str _Entry_type original _Submission_date 2009-11-16 _Accession_date 2009-11-16 _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 Volkman B. F. . 2 Peterson F. C. . 3 Kron M. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 688 "13C chemical shifts" 496 "15N chemical shifts" 119 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title TBD _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kron Michael A. . 2 Volkman Brian F. . 3 Peterson Francis C. . stop_ _Journal_abbreviation 'To be published' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AsnRS _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AsnRS $AsnRS 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_AsnRS _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AsnRS _Molecular_mass 12667.689 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 113 _Mol_residue_sequence ; GSMTVYICPETGDDGNDGSE LKPLRTLYQAMIITKSSKGD FLIRTKKDGKQVWEAASKTA LKKSWKRYEQEMLKNEKVAA KMLEKDATEVGVKAALEEAK KVQIELDTSLSYI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 THR 5 3 VAL 6 4 TYR 7 5 ILE 8 6 CYS 9 7 PRO 10 8 GLU 11 9 THR 12 10 GLY 13 11 ASP 14 12 ASP 15 13 GLY 16 14 ASN 17 15 ASP 18 16 GLY 19 17 SER 20 18 GLU 21 19 LEU 22 20 LYS 23 21 PRO 24 22 LEU 25 23 ARG 26 24 THR 27 25 LEU 28 26 TYR 29 27 GLN 30 28 ALA 31 29 MET 32 30 ILE 33 31 ILE 34 32 THR 35 33 LYS 36 34 SER 37 35 SER 38 36 LYS 39 37 GLY 40 38 ASP 41 39 PHE 42 40 LEU 43 41 ILE 44 42 ARG 45 43 THR 46 44 LYS 47 45 LYS 48 46 ASP 49 47 GLY 50 48 LYS 51 49 GLN 52 50 VAL 53 51 TRP 54 52 GLU 55 53 ALA 56 54 ALA 57 55 SER 58 56 LYS 59 57 THR 60 58 ALA 61 59 LEU 62 60 LYS 63 61 LYS 64 62 SER 65 63 TRP 66 64 LYS 67 65 ARG 68 66 TYR 69 67 GLU 70 68 GLN 71 69 GLU 72 70 MET 73 71 LEU 74 72 LYS 75 73 ASN 76 74 GLU 77 75 LYS 78 76 VAL 79 77 ALA 80 78 ALA 81 79 LYS 82 80 MET 83 81 LEU 84 82 GLU 85 83 LYS 86 84 ASP 87 85 ALA 88 86 THR 89 87 GLU 90 88 VAL 91 89 GLY 92 90 VAL 93 91 LYS 94 92 ALA 95 93 ALA 96 94 LEU 97 95 GLU 98 96 GLU 99 97 ALA 100 98 LYS 101 99 LYS 102 100 VAL 103 101 GLN 104 102 ILE 105 103 GLU 106 104 LEU 107 105 ASP 108 106 THR 109 107 SER 110 108 LEU 111 109 SER 112 110 TYR 113 111 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 PDB 2KQR "Solution Structure Of The N-Terminal Domain (Residues 1-111) Of Brugia Malayi Asparaginyl-Trna Synthetase" 100.00 113 100.00 100.00 4.17e-74 EMBL CDQ01803 "Protein Bm3517, isoform a, partial [Brugia malayi]" 98.23 549 98.20 99.10 2.36e-66 EMBL CDQ01804 "Protein Bm3517, isoform b [Brugia malayi]" 73.45 520 97.59 98.80 2.44e-43 EMBL CDQ05032 "Protein Bm9833 [Brugia malayi]" 98.23 548 100.00 100.00 2.76e-67 EMBL CDQ06500 "Protein Bm8171, partial [Brugia malayi]" 98.23 433 98.20 99.10 8.01e-68 GB AAA27849 "63kd antigen [Brugia malayi]" 98.23 548 100.00 100.00 2.98e-67 GB AAA27852 "63 kd antigen [Brugia malayi]" 98.23 548 98.20 99.10 2.31e-66 REF XP_001898693 "Asparaginyl-tRNA synthetase, cytoplasmic [Brugia malayi]" 98.23 548 98.20 99.10 2.41e-66 REF XP_002372115 "OB-fold nucleic acid binding domain-containing protein [Toxoplasma gondii ME49]" 89.38 309 97.03 97.03 1.37e-56 SP P10723 "RecName: Full=Asparagine--tRNA ligase, cytoplasmic; AltName: Full=Asparaginyl-tRNA synthetase; Short=AsnRS; AltName: Full=Poten" 98.23 548 98.20 99.10 2.31e-66 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $AsnRS 'B. malayi' 6279 Eukaryota Metazoa Brugia malayi 'asparaginyl-tRNA synthetase' 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 $AsnRS 'recombinant technology' . Escherichia coli SG130099[pREP4] pQE30-8HT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM BmAsnRS(1-111) U-15N/13C, 20 mM sodium phosphate, 50 mM sodium chloride' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $AsnRS 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_GARANT _Saveframe_category software _Name GARANT _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Bartels, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_15N-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D_13C-separated_NOESY _Sample_label $sample_1 save_ save_3D_13C-separated_NOESY_(AROMATIC)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C-separated_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' 53 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 3D_15N-separated_NOESY 3D_13C-separated_NOESY '3D_13C-separated_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 AsnRS _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 0 2 SER HA H 4.527 0.02 1 2 0 2 SER HB2 H 3.857 0.02 2 3 0 2 SER HB3 H 3.857 0.02 2 4 0 2 SER C C 174.185 0.1 1 5 0 2 SER CA C 59.000 0.1 1 6 0 2 SER CB C 64.514 0.1 1 7 1 3 MET H H 8.547 0.02 1 8 1 3 MET HA H 4.570 0.02 1 9 1 3 MET HB2 H 2.058 0.02 2 10 1 3 MET HB3 H 1.964 0.02 2 11 1 3 MET HG2 H 2.511 0.02 2 12 1 3 MET HG3 H 2.511 0.02 2 13 1 3 MET C C 175.073 0.1 1 14 1 3 MET CA C 55.493 0.1 1 15 1 3 MET CB C 33.646 0.1 1 16 1 3 MET CG C 32.201 0.1 1 17 1 3 MET N N 122.470 0.1 1 18 2 4 THR H H 8.116 0.02 1 19 2 4 THR HA H 4.598 0.02 1 20 2 4 THR HB H 3.710 0.02 1 21 2 4 THR HG2 H 0.574 0.02 1 22 2 4 THR C C 173.033 0.1 1 23 2 4 THR CA C 62.828 0.1 1 24 2 4 THR CB C 70.129 0.1 1 25 2 4 THR CG2 C 21.786 0.1 1 26 2 4 THR N N 121.065 0.1 1 27 3 5 VAL H H 8.170 0.02 1 28 3 5 VAL HA H 4.408 0.02 1 29 3 5 VAL HB H 1.896 0.02 1 30 3 5 VAL HG1 H 1.044 0.02 2 31 3 5 VAL HG2 H 0.886 0.02 2 32 3 5 VAL C C 172.387 0.1 1 33 3 5 VAL CA C 61.152 0.1 1 34 3 5 VAL CB C 35.054 0.1 1 35 3 5 VAL CG1 C 23.044 0.1 1 36 3 5 VAL CG2 C 21.934 0.1 1 37 3 5 VAL N N 126.297 0.1 1 38 4 6 TYR H H 8.752 0.02 1 39 4 6 TYR HA H 4.635 0.02 1 40 4 6 TYR HB2 H 2.277 0.02 2 41 4 6 TYR HB3 H 2.277 0.02 2 42 4 6 TYR HD1 H 5.648 0.02 1 43 4 6 TYR HD2 H 5.648 0.02 1 44 4 6 TYR HE1 H 5.833 0.02 1 45 4 6 TYR HE2 H 5.833 0.02 1 46 4 6 TYR C C 175.841 0.1 1 47 4 6 TYR CA C 58.060 0.1 1 48 4 6 TYR CB C 38.294 0.1 1 49 4 6 TYR CD1 C 133.083 0.1 1 50 4 6 TYR CE1 C 117.035 0.1 1 51 4 6 TYR N N 126.070 0.1 1 52 5 7 ILE H H 9.508 0.02 1 53 5 7 ILE HA H 4.420 0.02 1 54 5 7 ILE HB H 1.921 0.02 1 55 5 7 ILE HD1 H 0.844 0.02 1 56 5 7 ILE HG12 H 0.944 0.02 2 57 5 7 ILE HG13 H 1.452 0.02 2 58 5 7 ILE HG2 H 0.577 0.02 1 59 5 7 ILE C C 173.861 0.1 1 60 5 7 ILE CA C 61.273 0.1 1 61 5 7 ILE CB C 42.098 0.1 1 62 5 7 ILE CD1 C 17.217 0.1 1 63 5 7 ILE CG1 C 29.287 0.1 1 64 5 7 ILE CG2 C 19.576 0.1 1 65 5 7 ILE N N 122.700 0.1 1 66 6 8 CYS H H 9.788 0.02 1 67 6 8 CYS HA H 5.284 0.02 1 68 6 8 CYS HB2 H 2.884 0.02 2 69 6 8 CYS HB3 H 2.658 0.02 2 70 6 8 CYS CA C 56.751 0.1 1 71 6 8 CYS CB C 30.867 0.1 1 72 6 8 CYS N N 129.910 0.1 1 73 7 9 PRO HA H 4.887 0.02 1 74 7 9 PRO HB2 H 2.621 0.02 2 75 7 9 PRO HB3 H 2.122 0.02 2 76 7 9 PRO HD2 H 4.306 0.02 2 77 7 9 PRO HD3 H 3.841 0.02 2 78 7 9 PRO HG2 H 2.275 0.02 2 79 7 9 PRO HG3 H 2.099 0.02 2 80 7 9 PRO C C 176.831 0.1 1 81 7 9 PRO CA C 64.172 0.1 1 82 7 9 PRO CB C 33.082 0.1 1 83 7 9 PRO CD C 51.898 0.1 1 84 7 9 PRO CG C 27.573 0.1 1 85 8 10 GLU H H 8.434 0.02 1 86 8 10 GLU HA H 4.512 0.02 1 87 8 10 GLU HB2 H 2.094 0.02 2 88 8 10 GLU HB3 H 2.038 0.02 2 89 8 10 GLU HG2 H 2.390 0.02 2 90 8 10 GLU HG3 H 2.258 0.02 2 91 8 10 GLU C C 178.386 0.1 1 92 8 10 GLU CA C 58.660 0.1 1 93 8 10 GLU CB C 32.238 0.1 1 94 8 10 GLU CG C 36.785 0.1 1 95 8 10 GLU N N 117.023 0.1 1 96 9 11 THR H H 10.030 0.02 1 97 9 11 THR HA H 4.848 0.02 1 98 9 11 THR HB H 4.460 0.02 1 99 9 11 THR HG2 H 1.196 0.02 1 100 9 11 THR C C 175.841 0.1 1 101 9 11 THR CA C 61.847 0.1 1 102 9 11 THR CB C 71.820 0.1 1 103 9 11 THR CG2 C 22.086 0.1 1 104 9 11 THR N N 114.971 0.1 1 105 10 12 GLY H H 8.570 0.02 1 106 10 12 GLY HA2 H 4.022 0.02 2 107 10 12 GLY HA3 H 4.063 0.02 2 108 10 12 GLY C C 172.023 0.1 1 109 10 12 GLY CA C 44.790 0.1 1 110 10 12 GLY N N 111.694 0.1 1 111 11 13 ASP H H 8.275 0.02 1 112 11 13 ASP HA H 4.846 0.02 1 113 11 13 ASP HB2 H 2.622 0.02 2 114 11 13 ASP HB3 H 2.622 0.02 2 115 11 13 ASP C C 176.528 0.1 1 116 11 13 ASP CA C 54.461 0.1 1 117 11 13 ASP CB C 46.183 0.1 1 118 11 13 ASP N N 117.490 0.1 1 119 12 14 ASP H H 9.438 0.02 1 120 12 14 ASP HA H 5.202 0.02 1 121 12 14 ASP HB2 H 2.946 0.02 2 122 12 14 ASP HB3 H 2.671 0.02 2 123 12 14 ASP C C 176.104 0.1 1 124 12 14 ASP CA C 56.700 0.1 1 125 12 14 ASP CB C 39.703 0.1 1 126 12 14 ASP N N 128.661 0.1 1 127 13 15 GLY H H 9.578 0.02 1 128 13 15 GLY HA2 H 4.435 0.02 2 129 13 15 GLY HA3 H 3.689 0.02 2 130 13 15 GLY C C 175.094 0.1 1 131 13 15 GLY CA C 44.780 0.1 1 132 13 15 GLY N N 109.908 0.1 1 133 14 16 ASN H H 7.704 0.02 1 134 14 16 ASN HA H 4.911 0.02 1 135 14 16 ASN HB2 H 3.349 0.02 2 136 14 16 ASN HB3 H 3.569 0.02 2 137 14 16 ASN HD21 H 8.193 0.02 2 138 14 16 ASN HD22 H 7.386 0.02 2 139 14 16 ASN C C 173.720 0.1 1 140 14 16 ASN CA C 51.955 0.1 1 141 14 16 ASN CB C 39.562 0.1 1 142 14 16 ASN N N 119.927 0.1 1 143 14 16 ASN ND2 N 110.678 0.1 1 144 15 17 ASP H H 7.643 0.02 1 145 15 17 ASP HA H 4.665 0.02 1 146 15 17 ASP HB2 H 3.104 0.02 2 147 15 17 ASP HB3 H 2.740 0.02 2 148 15 17 ASP C C 178.305 0.1 1 149 15 17 ASP CA C 54.073 0.1 1 150 15 17 ASP CB C 40.971 0.1 1 151 15 17 ASP N N 112.758 0.1 1 152 16 18 GLY H H 8.352 0.02 1 153 16 18 GLY HA2 H 4.160 0.02 2 154 16 18 GLY HA3 H 4.280 0.02 2 155 16 18 GLY C C 173.882 0.1 1 156 16 18 GLY CA C 47.000 0.1 1 157 16 18 GLY N N 107.783 0.1 1 158 17 19 SER H H 7.875 0.02 1 159 17 19 SER HA H 4.516 0.02 1 160 17 19 SER HB2 H 4.147 0.02 2 161 17 19 SER HB3 H 4.147 0.02 2 162 17 19 SER C C 173.983 0.1 1 163 17 19 SER CA C 58.122 0.1 1 164 17 19 SER CB C 64.889 0.1 1 165 17 19 SER N N 116.587 0.1 1 166 18 20 GLU H H 7.989 0.02 1 167 18 20 GLU HA H 2.459 0.02 1 168 18 20 GLU HB2 H 0.746 0.02 2 169 18 20 GLU HB3 H 1.286 0.02 2 170 18 20 GLU HG2 H 1.889 0.02 2 171 18 20 GLU HG3 H 1.569 0.02 2 172 18 20 GLU C C 177.235 0.1 1 173 18 20 GLU CA C 59.750 0.1 1 174 18 20 GLU CB C 28.997 0.1 1 175 18 20 GLU CG C 36.097 0.1 1 176 18 20 GLU N N 120.441 0.1 1 177 19 21 LEU H H 7.362 0.02 1 178 19 21 LEU HA H 4.276 0.02 1 179 19 21 LEU HB2 H 1.703 0.02 2 180 19 21 LEU HB3 H 1.632 0.02 2 181 19 21 LEU HD1 H 0.945 0.02 2 182 19 21 LEU HD2 H 0.903 0.02 2 183 19 21 LEU HG H 1.663 0.02 1 184 19 21 LEU C C 177.679 0.1 1 185 19 21 LEU CA C 55.330 0.1 1 186 19 21 LEU CB C 42.379 0.1 1 187 19 21 LEU CD1 C 25.084 0.1 1 188 19 21 LEU CD2 C 23.157 0.1 1 189 19 21 LEU CG C 27.287 0.1 1 190 19 21 LEU N N 111.632 0.1 1 191 20 22 LYS H H 7.221 0.02 1 192 20 22 LYS HA H 4.703 0.02 1 193 20 22 LYS HB2 H 2.237 0.02 2 194 20 22 LYS HB3 H 1.454 0.02 2 195 20 22 LYS HD2 H 1.816 0.02 2 196 20 22 LYS HD3 H 1.655 0.02 2 197 20 22 LYS HE2 H 2.998 0.02 2 198 20 22 LYS HE3 H 2.998 0.02 2 199 20 22 LYS HG2 H 1.338 0.02 2 200 20 22 LYS HG3 H 1.254 0.02 2 201 20 22 LYS C C 170.729 0.1 1 202 20 22 LYS CA C 52.868 0.1 1 203 20 22 LYS CB C 32.485 0.1 1 204 20 22 LYS CD C 29.249 0.1 1 205 20 22 LYS CE C 42.515 0.1 1 206 20 22 LYS CG C 23.749 0.1 1 207 20 22 LYS N N 119.304 0.1 1 208 21 23 PRO HA H 4.724 0.02 1 209 21 23 PRO HB2 H 2.230 0.02 2 210 21 23 PRO HB3 H 2.230 0.02 2 211 21 23 PRO HD2 H 3.568 0.02 2 212 21 23 PRO HD3 H 3.527 0.02 2 213 21 23 PRO HG2 H 1.944 0.02 2 214 21 23 PRO HG3 H 2.121 0.02 2 215 21 23 PRO C C 179.154 0.1 1 216 21 23 PRO CA C 63.406 0.1 1 217 21 23 PRO CB C 33.110 0.1 1 218 21 23 PRO CD C 50.275 0.1 1 219 21 23 PRO CG C 27.562 0.1 1 220 22 24 LEU H H 9.005 0.02 1 221 22 24 LEU HA H 4.868 0.02 1 222 22 24 LEU HB2 H 2.035 0.02 2 223 22 24 LEU HB3 H 1.727 0.02 2 224 22 24 LEU HD1 H 0.853 0.02 2 225 22 24 LEU HD2 H 0.920 0.02 2 226 22 24 LEU HG H 1.824 0.02 1 227 22 24 LEU C C 175.013 0.1 1 228 22 24 LEU CA C 54.299 0.1 1 229 22 24 LEU CB C 42.379 0.1 1 230 22 24 LEU CD1 C 26.337 0.1 1 231 22 24 LEU CD2 C 24.073 0.1 1 232 22 24 LEU CG C 27.600 0.1 1 233 22 24 LEU N N 119.143 0.1 1 234 23 25 ARG H H 8.807 0.02 1 235 23 25 ARG HA H 4.679 0.02 1 236 23 25 ARG HB2 H 1.200 0.02 2 237 23 25 ARG HB3 H 1.791 0.02 2 238 23 25 ARG HD2 H 3.304 0.02 2 239 23 25 ARG HD3 H 3.236 0.02 2 240 23 25 ARG HE H 7.113 0.02 1 241 23 25 ARG HG2 H 1.773 0.02 2 242 23 25 ARG HG3 H 1.730 0.02 2 243 23 25 ARG C C 176.326 0.1 1 244 23 25 ARG CA C 57.035 0.1 1 245 23 25 ARG CB C 33.505 0.1 1 246 23 25 ARG CD C 43.490 0.1 1 247 23 25 ARG CG C 29.076 0.1 1 248 23 25 ARG N N 121.664 0.1 1 249 23 25 ARG NE N 118.128 0.1 1 250 24 26 THR H H 9.405 0.02 1 251 24 26 THR HA H 4.748 0.02 1 252 24 26 THR HB H 4.602 0.02 1 253 24 26 THR HG2 H 1.365 0.02 1 254 24 26 THR C C 174.043 0.1 1 255 24 26 THR CA C 59.392 0.1 1 256 24 26 THR CB C 73.228 0.1 1 257 24 26 THR CG2 C 21.486 0.1 1 258 24 26 THR N N 108.366 0.1 1 259 25 27 LEU H H 8.560 0.02 1 260 25 27 LEU HA H 4.025 0.02 1 261 25 27 LEU HB2 H 1.730 0.02 2 262 25 27 LEU HB3 H 1.553 0.02 2 263 25 27 LEU HD1 H 0.767 0.02 2 264 25 27 LEU HD2 H 0.668 0.02 2 265 25 27 LEU HG H 1.607 0.02 1 266 25 27 LEU C C 178.467 0.1 1 267 25 27 LEU CA C 56.698 0.1 1 268 25 27 LEU CB C 42.238 0.1 1 269 25 27 LEU CD1 C 25.772 0.1 1 270 25 27 LEU CD2 C 24.400 0.1 1 271 25 27 LEU CG C 27.308 0.1 1 272 25 27 LEU N N 121.982 0.1 1 273 26 28 TYR H H 8.137 0.02 1 274 26 28 TYR HA H 4.184 0.02 1 275 26 28 TYR HB2 H 3.246 0.02 2 276 26 28 TYR HB3 H 2.928 0.02 2 277 26 28 TYR HD1 H 7.130 0.02 1 278 26 28 TYR HD2 H 7.130 0.02 1 279 26 28 TYR HE1 H 6.715 0.02 1 280 26 28 TYR HE2 H 6.715 0.02 1 281 26 28 TYR C C 176.790 0.1 1 282 26 28 TYR CA C 61.843 0.1 1 283 26 28 TYR CB C 38.435 0.1 1 284 26 28 TYR CD1 C 132.824 0.1 1 285 26 28 TYR CE1 C 118.329 0.1 1 286 26 28 TYR N N 117.854 0.1 1 287 27 29 GLN H H 7.870 0.02 1 288 27 29 GLN HA H 3.850 0.02 1 289 27 29 GLN HB2 H 2.159 0.02 2 290 27 29 GLN HB3 H 2.159 0.02 2 291 27 29 GLN HE21 H 6.849 0.02 2 292 27 29 GLN HE22 H 6.678 0.02 2 293 27 29 GLN HG2 H 2.804 0.02 2 294 27 29 GLN HG3 H 2.425 0.02 2 295 27 29 GLN C C 177.800 0.1 1 296 27 29 GLN CA C 57.798 0.1 1 297 27 29 GLN CB C 26.039 0.1 1 298 27 29 GLN CG C 33.206 0.1 1 299 27 29 GLN N N 118.122 0.1 1 300 27 29 GLN NE2 N 109.651 0.1 1 301 28 30 ALA H H 7.329 0.02 1 302 28 30 ALA HA H 3.894 0.02 1 303 28 30 ALA HB H 1.491 0.02 1 304 28 30 ALA C C 179.396 0.1 1 305 28 30 ALA CA C 55.450 0.1 1 306 28 30 ALA CB C 18.996 0.1 1 307 28 30 ALA N N 120.426 0.1 1 308 29 31 MET H H 7.791 0.02 1 309 29 31 MET HA H 4.273 0.02 1 310 29 31 MET HB2 H 2.022 0.02 2 311 29 31 MET HB3 H 1.507 0.02 2 312 29 31 MET HE H 1.891 0.02 1 313 29 31 MET HG2 H 2.534 0.02 2 314 29 31 MET HG3 H 2.534 0.02 2 315 29 31 MET C C 177.598 0.1 1 316 29 31 MET CA C 58.645 0.1 1 317 29 31 MET CB C 31.955 0.1 1 318 29 31 MET CE C 19.870 0.1 1 319 29 31 MET CG C 34.143 0.1 1 320 29 31 MET N N 118.899 0.1 1 321 30 32 ILE H H 7.526 0.02 1 322 30 32 ILE HA H 3.738 0.02 1 323 30 32 ILE HB H 2.103 0.02 1 324 30 32 ILE HD1 H 0.667 0.02 1 325 30 32 ILE HG12 H 0.945 0.02 2 326 30 32 ILE HG13 H 1.289 0.02 2 327 30 32 ILE HG2 H 0.888 0.02 1 328 30 32 ILE C C 179.356 0.1 1 329 30 32 ILE CA C 64.294 0.1 1 330 30 32 ILE CB C 36.745 0.1 1 331 30 32 ILE CD1 C 12.007 0.1 1 332 30 32 ILE CG1 C 28.388 0.1 1 333 30 32 ILE CG2 C 16.962 0.1 1 334 30 32 ILE N N 119.927 0.1 1 335 31 33 ILE H H 7.951 0.02 1 336 31 33 ILE HA H 4.085 0.02 1 337 31 33 ILE HB H 2.088 0.02 1 338 31 33 ILE HD1 H 1.028 0.02 1 339 31 33 ILE HG12 H 1.722 0.02 2 340 31 33 ILE HG13 H 1.480 0.02 2 341 31 33 ILE HG2 H 1.070 0.02 1 342 31 33 ILE C C 178.184 0.1 1 343 31 33 ILE CA C 64.480 0.1 1 344 31 33 ILE CB C 38.576 0.1 1 345 31 33 ILE CD1 C 14.072 0.1 1 346 31 33 ILE CG1 C 28.388 0.1 1 347 31 33 ILE CG2 C 17.513 0.1 1 348 31 33 ILE N N 115.492 0.1 1 349 32 34 THR H H 8.023 0.02 1 350 32 34 THR HA H 4.279 0.02 1 351 32 34 THR HB H 4.362 0.02 1 352 32 34 THR HG1 H 4.560 0.02 1 353 32 34 THR HG2 H 1.394 0.02 1 354 32 34 THR C C 175.599 0.1 1 355 32 34 THR CA C 63.901 0.1 1 356 32 34 THR CB C 70.270 0.1 1 357 32 34 THR CG2 C 22.780 0.1 1 358 32 34 THR N N 110.823 0.1 1 359 33 35 LYS H H 8.597 0.02 1 360 33 35 LYS HA H 4.022 0.02 1 361 33 35 LYS HB2 H 2.164 0.02 2 362 33 35 LYS HB3 H 2.164 0.02 2 363 33 35 LYS HD2 H 1.864 0.02 2 364 33 35 LYS HD3 H 1.783 0.02 2 365 33 35 LYS HE2 H 3.174 0.02 2 366 33 35 LYS HE3 H 3.174 0.02 2 367 33 35 LYS HG2 H 1.574 0.02 2 368 33 35 LYS HG3 H 1.403 0.02 2 369 33 35 LYS C C 175.801 0.1 1 370 33 35 LYS CA C 57.634 0.1 1 371 33 35 LYS CB C 30.124 0.1 1 372 33 35 LYS CD C 29.500 0.1 1 373 33 35 LYS CE C 42.979 0.1 1 374 33 35 LYS CG C 25.222 0.1 1 375 33 35 LYS N N 119.156 0.1 1 376 34 36 SER H H 7.825 0.02 1 377 34 36 SER HA H 4.500 0.02 1 378 34 36 SER HB2 H 3.903 0.02 2 379 34 36 SER HB3 H 3.504 0.02 2 380 34 36 SER C C 172.912 0.1 1 381 34 36 SER CA C 57.452 0.1 1 382 34 36 SER CB C 64.860 0.1 1 383 34 36 SER N N 110.935 0.1 1 384 35 37 SER H H 7.757 0.02 1 385 35 37 SER HA H 4.321 0.02 1 386 35 37 SER HB2 H 3.753 0.02 2 387 35 37 SER HB3 H 3.013 0.02 2 388 35 37 SER C C 174.286 0.1 1 389 35 37 SER CA C 58.159 0.1 1 390 35 37 SER CB C 63.200 0.1 1 391 35 37 SER N N 116.960 0.1 1 392 36 38 LYS H H 8.140 0.02 1 393 36 38 LYS HA H 4.454 0.02 1 394 36 38 LYS HB2 H 1.843 0.02 2 395 36 38 LYS HB3 H 1.591 0.02 2 396 36 38 LYS HD2 H 1.612 0.02 2 397 36 38 LYS HD3 H 1.612 0.02 2 398 36 38 LYS HE2 H 2.934 0.02 2 399 36 38 LYS HE3 H 2.934 0.02 2 400 36 38 LYS HG2 H 1.342 0.02 2 401 36 38 LYS HG3 H 1.291 0.02 2 402 36 38 LYS C C 175.881 0.1 1 403 36 38 LYS CA C 55.946 0.1 1 404 36 38 LYS CB C 32.941 0.1 1 405 36 38 LYS CD C 29.214 0.1 1 406 36 38 LYS CE C 42.429 0.1 1 407 36 38 LYS CG C 24.671 0.1 1 408 36 38 LYS N N 121.468 0.1 1 409 37 39 GLY H H 7.497 0.02 1 410 37 39 GLY HA2 H 3.844 0.02 2 411 37 39 GLY HA3 H 3.328 0.02 2 412 37 39 GLY C C 170.933 0.1 1 413 37 39 GLY CA C 44.454 0.1 1 414 37 39 GLY N N 108.366 0.1 1 415 38 40 ASP H H 7.868 0.02 1 416 38 40 ASP HA H 4.750 0.02 1 417 38 40 ASP HB2 H 2.381 0.02 2 418 38 40 ASP HB3 H 2.381 0.02 2 419 38 40 ASP C C 173.579 0.1 1 420 38 40 ASP CA C 53.350 0.1 1 421 38 40 ASP CB C 41.534 0.1 1 422 38 40 ASP N N 120.161 0.1 1 423 39 41 PHE H H 8.026 0.02 1 424 39 41 PHE HA H 5.012 0.02 1 425 39 41 PHE HB2 H 2.954 0.02 2 426 39 41 PHE HB3 H 2.575 0.02 2 427 39 41 PHE HD1 H 6.989 0.02 1 428 39 41 PHE HD2 H 6.989 0.02 1 429 39 41 PHE HE1 H 7.402 0.02 1 430 39 41 PHE HE2 H 7.402 0.02 1 431 39 41 PHE C C 174.548 0.1 1 432 39 41 PHE CA C 55.411 0.1 1 433 39 41 PHE CB C 40.407 0.1 1 434 39 41 PHE CD1 C 132.047 0.1 1 435 39 41 PHE CE1 C 130.235 0.1 1 436 39 41 PHE N N 122.470 0.1 1 437 40 42 LEU H H 8.851 0.02 1 438 40 42 LEU HA H 4.906 0.02 1 439 40 42 LEU HB2 H 1.210 0.02 2 440 40 42 LEU HB3 H 1.151 0.02 2 441 40 42 LEU HD1 H 0.365 0.02 2 442 40 42 LEU HD2 H 0.632 0.02 2 443 40 42 LEU HG H 1.125 0.02 1 444 40 42 LEU C C 174.286 0.1 1 445 40 42 LEU CA C 53.593 0.1 1 446 40 42 LEU CB C 44.492 0.1 1 447 40 42 LEU CD1 C 25.690 0.1 1 448 40 42 LEU CD2 C 23.102 0.1 1 449 40 42 LEU CG C 26.984 0.1 1 450 40 42 LEU N N 126.349 0.1 1 451 41 43 ILE H H 9.643 0.02 1 452 41 43 ILE HA H 5.668 0.02 1 453 41 43 ILE HB H 1.943 0.02 1 454 41 43 ILE HD1 H 0.975 0.02 1 455 41 43 ILE HG12 H 1.250 0.02 2 456 41 43 ILE HG13 H 1.677 0.02 2 457 41 43 ILE HG2 H 1.008 0.02 1 458 41 43 ILE C C 177.033 0.1 1 459 41 43 ILE CA C 58.887 0.1 1 460 41 43 ILE CB C 40.500 0.1 1 461 41 43 ILE CD1 C 13.610 0.1 1 462 41 43 ILE CG1 C 28.200 0.1 1 463 41 43 ILE CG2 C 17.495 0.1 1 464 41 43 ILE N N 121.725 0.1 1 465 42 44 ARG H H 8.998 0.02 1 466 42 44 ARG HA H 4.354 0.02 1 467 42 44 ARG HB2 H 2.061 0.02 2 468 42 44 ARG HB3 H 1.181 0.02 2 469 42 44 ARG HD2 H 2.782 0.02 2 470 42 44 ARG HD3 H 2.159 0.02 2 471 42 44 ARG HE H 7.677 0.02 1 472 42 44 ARG HG2 H 1.397 0.02 2 473 42 44 ARG HG3 H 0.820 0.02 2 474 42 44 ARG C C 175.909 0.1 1 475 42 44 ARG CA C 57.229 0.1 1 476 42 44 ARG CB C 29.561 0.1 1 477 42 44 ARG CD C 43.500 0.1 1 478 42 44 ARG CG C 25.958 0.1 1 479 42 44 ARG N N 131.650 0.1 1 480 42 44 ARG NE N 118.385 0.1 1 481 43 45 THR H H 9.150 0.02 1 482 43 45 THR HA H 4.633 0.02 1 483 43 45 THR HB H 4.042 0.02 1 484 43 45 THR HG2 H 1.137 0.02 1 485 43 45 THR C C 172.165 0.1 1 486 43 45 THR CA C 60.686 0.1 1 487 43 45 THR CB C 71.397 0.1 1 488 43 45 THR CG2 C 20.269 0.1 1 489 43 45 THR N N 124.808 0.1 1 490 44 46 LYS H H 8.374 0.02 1 491 44 46 LYS HA H 5.070 0.02 1 492 44 46 LYS HB2 H 1.675 0.02 2 493 44 46 LYS HB3 H 1.675 0.02 2 494 44 46 LYS HD2 H 1.620 0.02 2 495 44 46 LYS HD3 H 1.620 0.02 2 496 44 46 LYS HE2 H 2.906 0.02 2 497 44 46 LYS HE3 H 2.906 0.02 2 498 44 46 LYS HG2 H 1.292 0.02 2 499 44 46 LYS HG3 H 1.202 0.02 2 500 44 46 LYS C C 176.043 0.1 1 501 44 46 LYS CA C 55.397 0.1 1 502 44 46 LYS CB C 34.209 0.1 1 503 44 46 LYS CD C 29.704 0.1 1 504 44 46 LYS CE C 42.190 0.1 1 505 44 46 LYS CG C 25.403 0.1 1 506 44 46 LYS N N 123.780 0.1 1 507 45 47 LYS H H 8.900 0.02 1 508 45 47 LYS HA H 4.553 0.02 1 509 45 47 LYS HB2 H 1.776 0.02 2 510 45 47 LYS HB3 H 1.645 0.02 2 511 45 47 LYS HD2 H 1.734 0.02 2 512 45 47 LYS HD3 H 1.734 0.02 2 513 45 47 LYS HE2 H 3.004 0.02 2 514 45 47 LYS HE3 H 3.004 0.02 2 515 45 47 LYS HG2 H 1.397 0.02 2 516 45 47 LYS HG3 H 1.339 0.02 2 517 45 47 LYS C C 176.033 0.1 1 518 45 47 LYS CA C 55.467 0.1 1 519 45 47 LYS CB C 35.313 0.1 1 520 45 47 LYS CD C 29.512 0.1 1 521 45 47 LYS CE C 42.579 0.1 1 522 45 47 LYS CG C 24.871 0.1 1 523 45 47 LYS N N 125.457 0.1 1 524 46 48 ASP H H 9.413 0.02 1 525 46 48 ASP HA H 4.368 0.02 1 526 46 48 ASP HB2 H 2.974 0.02 2 527 46 48 ASP HB3 H 2.671 0.02 2 528 46 48 ASP C C 175.881 0.1 1 529 46 48 ASP CA C 55.500 0.1 1 530 46 48 ASP CB C 39.844 0.1 1 531 46 48 ASP N N 126.606 0.1 1 532 47 49 GLY H H 8.589 0.02 1 533 47 49 GLY HA2 H 4.220 0.02 2 534 47 49 GLY HA3 H 3.626 0.02 2 535 47 49 GLY C C 173.760 0.1 1 536 47 49 GLY CA C 45.708 0.1 1 537 47 49 GLY N N 103.438 0.1 1 538 48 50 LYS H H 7.868 0.02 1 539 48 50 LYS HA H 4.677 0.02 1 540 48 50 LYS HB2 H 1.865 0.02 2 541 48 50 LYS HB3 H 1.819 0.02 2 542 48 50 LYS HD2 H 1.733 0.02 2 543 48 50 LYS HD3 H 1.733 0.02 2 544 48 50 LYS HE2 H 3.073 0.02 2 545 48 50 LYS HE3 H 3.073 0.02 2 546 48 50 LYS HG2 H 1.446 0.02 2 547 48 50 LYS HG3 H 1.446 0.02 2 548 48 50 LYS C C 175.174 0.1 1 549 48 50 LYS CA C 54.744 0.1 1 550 48 50 LYS CB C 35.054 0.1 1 551 48 50 LYS CD C 29.287 0.1 1 552 48 50 LYS CE C 42.745 0.1 1 553 48 50 LYS CG C 24.848 0.1 1 554 48 50 LYS N N 120.745 0.1 1 555 49 51 GLN H H 8.499 0.02 1 556 49 51 GLN HA H 4.855 0.02 1 557 49 51 GLN HB2 H 1.888 0.02 2 558 49 51 GLN HB3 H 1.670 0.02 2 559 49 51 GLN HE21 H 7.636 0.02 2 560 49 51 GLN HE22 H 6.892 0.02 2 561 49 51 GLN HG2 H 2.276 0.02 2 562 49 51 GLN HG3 H 2.097 0.02 2 563 49 51 GLN C C 175.558 0.1 1 564 49 51 GLN CA C 55.817 0.1 1 565 49 51 GLN CB C 29.702 0.1 1 566 49 51 GLN CG C 34.150 0.1 1 567 49 51 GLN N N 120.954 0.1 1 568 49 51 GLN NE2 N 112.402 0.1 1 569 50 52 VAL H H 8.795 0.02 1 570 50 52 VAL HA H 4.539 0.02 1 571 50 52 VAL HB H 2.178 0.02 1 572 50 52 VAL HG1 H 0.925 0.02 2 573 50 52 VAL HG2 H 0.808 0.02 2 574 50 52 VAL C C 174.346 0.1 1 575 50 52 VAL CA C 59.738 0.1 1 576 50 52 VAL CB C 36.181 0.1 1 577 50 52 VAL CG1 C 21.657 0.1 1 578 50 52 VAL CG2 C 19.866 0.1 1 579 50 52 VAL N N 120.186 0.1 1 580 51 53 TRP H H 8.558 0.02 1 581 51 53 TRP HA H 5.222 0.02 1 582 51 53 TRP HB2 H 3.277 0.02 2 583 51 53 TRP HB3 H 3.217 0.02 2 584 51 53 TRP HD1 H 7.462 0.02 1 585 51 53 TRP HE1 H 10.436 0.02 1 586 51 53 TRP HE3 H 7.360 0.02 1 587 51 53 TRP HH2 H 6.999 0.02 1 588 51 53 TRP HZ2 H 7.552 0.02 1 589 51 53 TRP HZ3 H 7.484 0.02 1 590 51 53 TRP C C 176.159 0.1 1 591 51 53 TRP CA C 55.755 0.1 1 592 51 53 TRP CB C 31.392 0.1 1 593 51 53 TRP CD1 C 128.941 0.1 1 594 51 53 TRP CE3 C 120.917 0.1 1 595 51 53 TRP CH2 C 123.765 0.1 1 596 51 53 TRP CZ2 C 116.259 0.1 1 597 51 53 TRP CZ3 C 123.765 0.1 1 598 51 53 TRP N N 122.239 0.1 1 599 51 53 TRP NE1 N 129.675 0.1 1 600 52 54 GLU H H 9.151 0.02 1 601 52 54 GLU HA H 4.866 0.02 1 602 52 54 GLU HB2 H 2.152 0.02 2 603 52 54 GLU HB3 H 1.987 0.02 2 604 52 54 GLU HG2 H 2.361 0.02 2 605 52 54 GLU HG3 H 2.335 0.02 2 606 52 54 GLU C C 174.972 0.1 1 607 52 54 GLU CA C 54.785 0.1 1 608 52 54 GLU CB C 34.134 0.1 1 609 52 54 GLU CG C 36.779 0.1 1 610 52 54 GLU N N 124.808 0.1 1 611 53 55 ALA H H 8.775 0.02 1 612 53 55 ALA HA H 4.698 0.02 1 613 53 55 ALA HB H 1.492 0.02 1 614 53 55 ALA C C 178.790 0.1 1 615 53 55 ALA CA C 53.006 0.1 1 616 53 55 ALA CB C 18.714 0.1 1 617 53 55 ALA N N 126.718 0.1 1 618 54 56 ALA H H 8.395 0.02 1 619 54 56 ALA HA H 4.326 0.02 1 620 54 56 ALA HB H 1.426 0.02 1 621 54 56 ALA C C 177.073 0.1 1 622 54 56 ALA CA C 52.200 0.1 1 623 54 56 ALA CB C 19.786 0.1 1 624 54 56 ALA N N 124.551 0.1 1 625 55 57 SER H H 8.737 0.02 1 626 55 57 SER HA H 4.520 0.02 1 627 55 57 SER HB2 H 4.428 0.02 2 628 55 57 SER HB3 H 4.153 0.02 2 629 55 57 SER C C 175.033 0.1 1 630 55 57 SER CA C 57.534 0.1 1 631 55 57 SER CB C 64.814 0.1 1 632 55 57 SER N N 118.128 0.1 1 633 56 58 LYS H H 8.993 0.02 1 634 56 58 LYS HA H 4.121 0.02 1 635 56 58 LYS HB2 H 2.052 0.02 2 636 56 58 LYS HB3 H 1.976 0.02 2 637 56 58 LYS HD2 H 1.806 0.02 2 638 56 58 LYS HD3 H 1.806 0.02 2 639 56 58 LYS HE2 H 3.122 0.02 2 640 56 58 LYS HE3 H 3.122 0.02 2 641 56 58 LYS HG2 H 1.745 0.02 2 642 56 58 LYS HG3 H 1.745 0.02 2 643 56 58 LYS C C 179.746 0.1 1 644 56 58 LYS CA C 59.925 0.1 1 645 56 58 LYS CB C 32.238 0.1 1 646 56 58 LYS CD C 29.464 0.1 1 647 56 58 LYS CG C 25.556 0.1 1 648 56 58 LYS N N 122.430 0.1 1 649 57 59 THR H H 8.198 0.02 1 650 57 59 THR HA H 4.021 0.02 1 651 57 59 THR HB H 4.173 0.02 1 652 57 59 THR HG2 H 1.346 0.02 1 653 57 59 THR C C 176.225 0.1 1 654 57 59 THR CA C 66.143 0.1 1 655 57 59 THR CB C 68.721 0.1 1 656 57 59 THR CG2 C 22.351 0.1 1 657 57 59 THR N N 113.247 0.1 1 658 58 60 ALA H H 7.788 0.02 1 659 58 60 ALA HA H 4.195 0.02 1 660 58 60 ALA HB H 1.516 0.02 1 661 58 60 ALA C C 181.113 0.1 1 662 58 60 ALA CA C 55.412 0.1 1 663 58 60 ALA CB C 18.186 0.1 1 664 58 60 ALA N N 126.092 0.1 1 665 59 61 LEU H H 8.424 0.02 1 666 59 61 LEU HA H 3.940 0.02 1 667 59 61 LEU HB2 H 1.940 0.02 2 668 59 61 LEU HB3 H 1.503 0.02 2 669 59 61 LEU HD1 H 0.954 0.02 2 670 59 61 LEU HD2 H 0.706 0.02 2 671 59 61 LEU HG H 1.728 0.02 1 672 59 61 LEU C C 178.770 0.1 1 673 59 61 LEU CA C 58.181 0.1 1 674 59 61 LEU CB C 42.238 0.1 1 675 59 61 LEU CD1 C 25.910 0.1 1 676 59 61 LEU CD2 C 24.400 0.1 1 677 59 61 LEU CG C 26.980 0.1 1 678 59 61 LEU N N 119.542 0.1 1 679 60 62 LYS H H 8.143 0.02 1 680 60 62 LYS HA H 4.193 0.02 1 681 60 62 LYS HB2 H 2.045 0.02 2 682 60 62 LYS HB3 H 2.045 0.02 2 683 60 62 LYS HD2 H 1.781 0.02 2 684 60 62 LYS HD3 H 1.781 0.02 2 685 60 62 LYS HE2 H 3.069 0.02 2 686 60 62 LYS HE3 H 3.069 0.02 2 687 60 62 LYS HG2 H 1.580 0.02 2 688 60 62 LYS HG3 H 1.580 0.02 2 689 60 62 LYS C C 179.396 0.1 1 690 60 62 LYS CA C 59.939 0.1 1 691 60 62 LYS CB C 32.660 0.1 1 692 60 62 LYS CD C 29.764 0.1 1 693 60 62 LYS CE C 42.153 0.1 1 694 60 62 LYS CG C 25.635 0.1 1 695 60 62 LYS N N 119.413 0.1 1 696 61 63 LYS H H 7.934 0.02 1 697 61 63 LYS HA H 4.181 0.02 1 698 61 63 LYS HB2 H 2.010 0.02 2 699 61 63 LYS HB3 H 2.010 0.02 2 700 61 63 LYS HD2 H 1.753 0.02 2 701 61 63 LYS HD3 H 1.753 0.02 2 702 61 63 LYS HE2 H 3.027 0.02 2 703 61 63 LYS HE3 H 3.027 0.02 2 704 61 63 LYS HG2 H 1.538 0.02 2 705 61 63 LYS HG3 H 1.538 0.02 2 706 61 63 LYS C C 179.881 0.1 1 707 61 63 LYS CA C 59.998 0.1 1 708 61 63 LYS CB C 32.941 0.1 1 709 61 63 LYS CD C 29.902 0.1 1 710 61 63 LYS CE C 42.016 0.1 1 711 61 63 LYS CG C 25.497 0.1 1 712 61 63 LYS N N 118.642 0.1 1 713 62 64 SER H H 8.121 0.02 1 714 62 64 SER HA H 4.443 0.02 1 715 62 64 SER HB2 H 3.979 0.02 2 716 62 64 SER HB3 H 3.979 0.02 2 717 62 64 SER C C 175.700 0.1 1 718 62 64 SER CA C 63.200 0.1 1 719 62 64 SER CB C 63.500 0.1 1 720 62 64 SER N N 115.965 0.1 1 721 63 65 TRP H H 8.892 0.02 1 722 63 65 TRP HA H 4.679 0.02 1 723 63 65 TRP HB2 H 3.382 0.02 2 724 63 65 TRP HB3 H 3.382 0.02 2 725 63 65 TRP HD1 H 7.203 0.02 1 726 63 65 TRP HE1 H 9.937 0.02 1 727 63 65 TRP HE3 H 7.744 0.02 1 728 63 65 TRP HH2 H 7.080 0.02 1 729 63 65 TRP HZ2 H 7.585 0.02 1 730 63 65 TRP HZ3 H 6.433 0.02 1 731 63 65 TRP C C 177.093 0.1 1 732 63 65 TRP CA C 59.911 0.1 1 733 63 65 TRP CB C 29.842 0.1 1 734 63 65 TRP CD1 C 127.129 0.1 1 735 63 65 TRP CE3 C 120.917 0.1 1 736 63 65 TRP CH2 C 124.800 0.1 1 737 63 65 TRP CZ2 C 114.447 0.1 1 738 63 65 TRP CZ3 C 121.953 0.1 1 739 63 65 TRP N N 123.010 0.1 1 740 63 65 TRP NE1 N 128.353 0.1 1 741 64 66 LYS H H 8.157 0.02 1 742 64 66 LYS HA H 4.138 0.02 1 743 64 66 LYS HB2 H 2.052 0.02 2 744 64 66 LYS HB3 H 1.995 0.02 2 745 64 66 LYS HD2 H 1.800 0.02 2 746 64 66 LYS HD3 H 1.800 0.02 2 747 64 66 LYS HE2 H 3.077 0.02 2 748 64 66 LYS HE3 H 3.077 0.02 2 749 64 66 LYS HG2 H 1.716 0.02 2 750 64 66 LYS HG3 H 1.579 0.02 2 751 64 66 LYS C C 179.113 0.1 1 752 64 66 LYS CA C 59.000 0.1 1 753 64 66 LYS CB C 31.815 0.1 1 754 64 66 LYS CD C 29.570 0.1 1 755 64 66 LYS CE C 42.704 0.1 1 756 64 66 LYS CG C 25.350 0.1 1 757 64 66 LYS N N 117.854 0.1 1 758 65 67 ARG H H 7.418 0.02 1 759 65 67 ARG HA H 4.129 0.02 1 760 65 67 ARG HB2 H 2.068 0.02 2 761 65 67 ARG HB3 H 1.927 0.02 2 762 65 67 ARG HD2 H 3.032 0.02 2 763 65 67 ARG HD3 H 2.608 0.02 2 764 65 67 ARG HG2 H 1.682 0.02 2 765 65 67 ARG HG3 H 1.418 0.02 2 766 65 67 ARG C C 177.719 0.1 1 767 65 67 ARG CA C 59.495 0.1 1 768 65 67 ARG CB C 29.983 0.1 1 769 65 67 ARG CD C 43.742 0.1 1 770 65 67 ARG CG C 27.250 0.1 1 771 65 67 ARG N N 118.642 0.1 1 772 66 68 TYR H H 8.212 0.02 1 773 66 68 TYR HA H 4.237 0.02 1 774 66 68 TYR HB2 H 2.862 0.02 2 775 66 68 TYR HB3 H 2.862 0.02 2 776 66 68 TYR HD1 H 6.221 0.02 1 777 66 68 TYR HD2 H 6.221 0.02 1 778 66 68 TYR HE1 H 6.598 0.02 1 779 66 68 TYR HE2 H 6.598 0.02 1 780 66 68 TYR C C 177.275 0.1 1 781 66 68 TYR CA C 61.839 0.1 1 782 66 68 TYR CB C 38.435 0.1 1 783 66 68 TYR CD1 C 132.824 0.1 1 784 66 68 TYR CE1 C 117.812 0.1 1 785 66 68 TYR N N 121.725 0.1 1 786 67 69 GLU H H 8.696 0.02 1 787 67 69 GLU HA H 3.484 0.02 1 788 67 69 GLU HB2 H 1.875 0.02 2 789 67 69 GLU HB3 H 1.875 0.02 2 790 67 69 GLU HG2 H 1.905 0.02 2 791 67 69 GLU HG3 H 2.024 0.02 2 792 67 69 GLU C C 178.931 0.1 1 793 67 69 GLU CA C 59.709 0.1 1 794 67 69 GLU CB C 30.124 0.1 1 795 67 69 GLU CG C 37.000 0.1 1 796 67 69 GLU N N 119.156 0.1 1 797 68 70 GLN H H 7.853 0.02 1 798 68 70 GLN HA H 4.012 0.02 1 799 68 70 GLN HB2 H 2.284 0.02 2 800 68 70 GLN HB3 H 2.160 0.02 2 801 68 70 GLN HE21 H 7.587 0.02 2 802 68 70 GLN HE22 H 6.880 0.02 2 803 68 70 GLN HG2 H 2.565 0.02 2 804 68 70 GLN HG3 H 2.472 0.02 2 805 68 70 GLN C C 178.366 0.1 1 806 68 70 GLN CA C 58.644 0.1 1 807 68 70 GLN CB C 28.997 0.1 1 808 68 70 GLN CG C 34.307 0.1 1 809 68 70 GLN N N 116.562 0.1 1 810 68 70 GLN NE2 N 112.220 0.1 1 811 69 71 GLU H H 8.290 0.02 1 812 69 71 GLU HA H 4.148 0.02 1 813 69 71 GLU HB2 H 2.105 0.02 2 814 69 71 GLU HB3 H 2.105 0.02 2 815 69 71 GLU HG2 H 2.419 0.02 2 816 69 71 GLU HG3 H 2.375 0.02 2 817 69 71 GLU C C 178.628 0.1 1 818 69 71 GLU CA C 58.792 0.1 1 819 69 71 GLU CB C 29.983 0.1 1 820 69 71 GLU CG C 36.510 0.1 1 821 69 71 GLU N N 118.899 0.1 1 822 70 72 MET H H 8.138 0.02 1 823 70 72 MET HA H 4.410 0.02 1 824 70 72 MET HB2 H 2.242 0.02 2 825 70 72 MET HB3 H 1.717 0.02 2 826 70 72 MET HE H 2.006 0.02 1 827 70 72 MET HG2 H 2.151 0.02 2 828 70 72 MET HG3 H 2.151 0.02 2 829 70 72 MET C C 178.325 0.1 1 830 70 72 MET CA C 56.446 0.1 1 831 70 72 MET CB C 32.096 0.1 1 832 70 72 MET CE C 17.606 0.1 1 833 70 72 MET CG C 32.783 0.1 1 834 70 72 MET N N 117.358 0.1 1 835 71 73 LEU H H 7.589 0.02 1 836 71 73 LEU HA H 4.290 0.02 1 837 71 73 LEU HB2 H 1.640 0.02 2 838 71 73 LEU HB3 H 1.827 0.02 2 839 71 73 LEU HD1 H 0.983 0.02 2 840 71 73 LEU HD2 H 0.930 0.02 2 841 71 73 LEU HG H 1.625 0.02 1 842 71 73 LEU C C 178.366 0.1 1 843 71 73 LEU CA C 56.516 0.1 1 844 71 73 LEU CB C 41.957 0.1 1 845 71 73 LEU CD1 C 25.497 0.1 1 846 71 73 LEU CD2 C 23.508 0.1 1 847 71 73 LEU CG C 26.736 0.1 1 848 71 73 LEU N N 119.670 0.1 1 849 72 74 LYS H H 7.664 0.02 1 850 72 74 LYS HA H 4.185 0.02 1 851 72 74 LYS HB2 H 1.911 0.02 2 852 72 74 LYS HB3 H 1.911 0.02 2 853 72 74 LYS HD2 H 1.730 0.02 2 854 72 74 LYS HD3 H 1.730 0.02 2 855 72 74 LYS HG2 H 1.428 0.02 2 856 72 74 LYS HG3 H 1.428 0.02 2 857 72 74 LYS C C 177.113 0.1 1 858 72 74 LYS CA C 57.851 0.1 1 859 72 74 LYS CB C 32.519 0.1 1 860 72 74 LYS CD C 29.489 0.1 1 861 72 74 LYS CG C 24.946 0.1 1 862 72 74 LYS N N 118.899 0.1 1 863 73 75 ASN H H 8.070 0.02 1 864 73 75 ASN HA H 4.705 0.02 1 865 73 75 ASN HB2 H 2.927 0.02 2 866 73 75 ASN HB3 H 2.838 0.02 2 867 73 75 ASN HD21 H 7.596 0.02 2 868 73 75 ASN HD22 H 6.978 0.02 2 869 73 75 ASN C C 175.841 0.1 1 870 73 75 ASN CA C 54.016 0.1 1 871 73 75 ASN CB C 38.600 0.1 1 872 73 75 ASN N N 117.571 0.1 1 873 73 75 ASN ND2 N 112.734 0.1 1 874 74 76 GLU H H 8.263 0.02 1 875 74 76 GLU HA H 4.302 0.02 1 876 74 76 GLU HB2 H 2.117 0.02 2 877 74 76 GLU HB3 H 2.117 0.02 2 878 74 76 GLU HG2 H 2.356 0.02 2 879 74 76 GLU HG3 H 2.356 0.02 2 880 74 76 GLU C C 177.033 0.1 1 881 74 76 GLU CA C 57.676 0.1 1 882 74 76 GLU CB C 30.406 0.1 1 883 74 76 GLU CG C 36.641 0.1 1 884 74 76 GLU N N 121.122 0.1 1 885 75 77 LYS H H 8.211 0.02 1 886 75 77 LYS HA H 3.818 0.02 1 887 75 77 LYS HB2 H 1.955 0.02 2 888 75 77 LYS HB3 H 1.955 0.02 2 889 75 77 LYS HD2 H 1.528 0.02 2 890 75 77 LYS HD3 H 1.528 0.02 2 891 75 77 LYS HE2 H 3.096 0.02 2 892 75 77 LYS HE3 H 3.096 0.02 2 893 75 77 LYS HG2 H 1.780 0.02 2 894 75 77 LYS HG3 H 1.780 0.02 2 895 75 77 LYS C C 177.255 0.1 1 896 75 77 LYS CA C 57.400 0.1 1 897 75 77 LYS CB C 32.660 0.1 1 898 75 77 LYS CD C 29.351 0.1 1 899 75 77 LYS CE C 45.870 0.1 1 900 75 77 LYS CG C 25.084 0.1 1 901 75 77 LYS N N 121.725 0.1 1 902 76 78 VAL H H 7.988 0.02 1 903 76 78 VAL HA H 4.082 0.02 1 904 76 78 VAL HB H 2.153 0.02 1 905 76 78 VAL HG1 H 1.024 0.02 2 906 76 78 VAL HG2 H 1.004 0.02 2 907 76 78 VAL C C 176.487 0.1 1 908 76 78 VAL CA C 63.173 0.1 1 909 76 78 VAL CB C 32.801 0.1 1 910 76 78 VAL CG1 C 21.241 0.1 1 911 76 78 VAL CG2 C 19.714 0.1 1 912 76 78 VAL N N 120.318 0.1 1 913 77 79 ALA H H 8.282 0.02 1 914 77 79 ALA HA H 4.314 0.02 1 915 77 79 ALA HB H 1.470 0.02 1 916 77 79 ALA C C 178.022 0.1 1 917 77 79 ALA CA C 53.184 0.1 1 918 77 79 ALA CB C 19.278 0.1 1 919 77 79 ALA N N 126.606 0.1 1 920 78 80 ALA H H 8.172 0.02 1 921 78 80 ALA HA H 4.314 0.02 1 922 78 80 ALA HB H 1.468 0.02 1 923 78 80 ALA C C 178.265 0.1 1 924 78 80 ALA CA C 53.218 0.1 1 925 78 80 ALA CB C 18.996 0.1 1 926 78 80 ALA N N 122.496 0.1 1 927 79 81 LYS H H 8.084 0.02 1 928 79 81 LYS HA H 4.326 0.02 1 929 79 81 LYS HB2 H 1.899 0.02 2 930 79 81 LYS HB3 H 1.899 0.02 2 931 79 81 LYS HD2 H 1.769 0.02 2 932 79 81 LYS HD3 H 1.769 0.02 2 933 79 81 LYS HG2 H 1.506 0.02 2 934 79 81 LYS HG3 H 1.506 0.02 2 935 79 81 LYS C C 177.012 0.1 1 936 79 81 LYS CA C 56.866 0.1 1 937 79 81 LYS CB C 32.941 0.1 1 938 79 81 LYS CD C 29.287 0.1 1 939 79 81 LYS CG C 24.987 0.1 1 940 79 81 LYS N N 119.434 0.1 1 941 80 82 MET H H 8.261 0.02 1 942 80 82 MET HA H 4.497 0.02 1 943 80 82 MET HB2 H 2.171 0.02 2 944 80 82 MET HB3 H 2.124 0.02 2 945 80 82 MET HG2 H 2.700 0.02 2 946 80 82 MET HG3 H 2.633 0.02 2 947 80 82 MET C C 176.326 0.1 1 948 80 82 MET CA C 56.045 0.1 1 949 80 82 MET CB C 33.082 0.1 1 950 80 82 MET CG C 32.340 0.1 1 951 80 82 MET N N 120.954 0.1 1 952 81 83 LEU H H 8.169 0.02 1 953 81 83 LEU HA H 4.386 0.02 1 954 81 83 LEU HB2 H 1.751 0.02 2 955 81 83 LEU HB3 H 1.684 0.02 2 956 81 83 LEU HD1 H 1.013 0.02 2 957 81 83 LEU HD2 H 0.945 0.02 2 958 81 83 LEU HG H 1.678 0.02 1 959 81 83 LEU C C 177.477 0.1 1 960 81 83 LEU CA C 55.453 0.1 1 961 81 83 LEU CB C 42.661 0.1 1 962 81 83 LEU CD1 C 25.297 0.1 1 963 81 83 LEU CD2 C 23.844 0.1 1 964 81 83 LEU CG C 27.185 0.1 1 965 81 83 LEU N N 122.496 0.1 1 966 82 84 GLU H H 8.285 0.02 1 967 82 84 GLU HA H 4.338 0.02 1 968 82 84 GLU HB2 H 2.081 0.02 2 969 82 84 GLU HB3 H 2.081 0.02 2 970 82 84 GLU HG2 H 2.342 0.02 2 971 82 84 GLU HG3 H 2.342 0.02 2 972 82 84 GLU C C 176.689 0.1 1 973 82 84 GLU CA C 56.987 0.1 1 974 82 84 GLU CB C 30.547 0.1 1 975 82 84 GLU CG C 36.553 0.1 1 976 82 84 GLU N N 121.725 0.1 1 977 83 85 LYS H H 8.304 0.02 1 978 83 85 LYS HA H 4.338 0.02 1 979 83 85 LYS HB2 H 1.877 0.02 2 980 83 85 LYS HB3 H 1.877 0.02 2 981 83 85 LYS HD2 H 1.767 0.02 2 982 83 85 LYS HD3 H 1.767 0.02 2 983 83 85 LYS HE2 H 3.069 0.02 2 984 83 85 LYS HE3 H 3.069 0.02 2 985 83 85 LYS HG2 H 1.493 0.02 2 986 83 85 LYS HG3 H 1.493 0.02 2 987 83 85 LYS C C 176.406 0.1 1 988 83 85 LYS CA C 56.866 0.1 1 989 83 85 LYS CB C 33.400 0.1 1 990 83 85 LYS CD C 29.426 0.1 1 991 83 85 LYS CE C 42.884 0.1 1 992 83 85 LYS CG C 24.848 0.1 1 993 83 85 LYS N N 120.954 0.1 1 994 84 86 ASP H H 8.383 0.02 1 995 84 86 ASP HA H 4.654 0.02 1 996 84 86 ASP HB2 H 2.792 0.02 2 997 84 86 ASP HB3 H 2.718 0.02 2 998 84 86 ASP C C 176.194 0.1 1 999 84 86 ASP CA C 54.723 0.1 1 1000 84 86 ASP CB C 41.475 0.1 1 1001 84 86 ASP N N 121.211 0.1 1 1002 85 87 ALA H H 8.287 0.02 1 1003 85 87 ALA HA H 4.421 0.02 1 1004 85 87 ALA HB H 1.481 0.02 1 1005 85 87 ALA C C 178.184 0.1 1 1006 85 87 ALA CA C 53.148 0.1 1 1007 85 87 ALA CB C 19.559 0.1 1 1008 85 87 ALA N N 124.552 0.1 1 1009 86 88 THR H H 8.233 0.02 1 1010 86 88 THR HA H 4.330 0.02 1 1011 86 88 THR HB H 4.301 0.02 1 1012 86 88 THR HG2 H 1.295 0.02 1 1013 86 88 THR C C 174.892 0.1 1 1014 86 88 THR CA C 62.686 0.1 1 1015 86 88 THR CB C 70.014 0.1 1 1016 86 88 THR CG2 C 21.657 0.1 1 1017 86 88 THR N N 112.692 0.1 1 1018 87 89 GLU H H 8.357 0.02 1 1019 87 89 GLU HA H 4.386 0.02 1 1020 87 89 GLU HB2 H 2.117 0.02 2 1021 87 89 GLU HB3 H 2.057 0.02 2 1022 87 89 GLU HG2 H 2.319 0.02 2 1023 87 89 GLU HG3 H 2.319 0.02 2 1024 87 89 GLU C C 176.790 0.1 1 1025 87 89 GLU CA C 57.047 0.1 1 1026 87 89 GLU CB C 30.406 0.1 1 1027 87 89 GLU CG C 36.641 0.1 1 1028 87 89 GLU N N 123.037 0.1 1 1029 88 90 VAL H H 8.156 0.02 1 1030 88 90 VAL HA H 4.134 0.02 1 1031 88 90 VAL HB H 2.162 0.02 1 1032 88 90 VAL HG1 H 1.024 0.02 2 1033 88 90 VAL HG2 H 1.013 0.02 2 1034 88 90 VAL C C 177.033 0.1 1 1035 88 90 VAL CA C 63.267 0.1 1 1036 88 90 VAL CB C 32.801 0.1 1 1037 88 90 VAL CG1 C 21.165 0.1 1 1038 88 90 VAL CG2 C 20.954 0.1 1 1039 88 90 VAL N N 120.697 0.1 1 1040 89 91 GLY H H 8.436 0.02 1 1041 89 91 GLY HA2 H 4.033 0.02 2 1042 89 91 GLY HA3 H 4.033 0.02 2 1043 89 91 GLY C C 174.589 0.1 1 1044 89 91 GLY CA C 45.708 0.1 1 1045 89 91 GLY N N 111.588 0.1 1 1046 90 92 VAL H H 7.996 0.02 1 1047 90 92 VAL HA H 4.097 0.02 1 1048 90 92 VAL HB H 2.153 0.02 1 1049 90 92 VAL HG1 H 1.035 0.02 2 1050 90 92 VAL HG2 H 1.028 0.02 2 1051 90 92 VAL C C 176.669 0.1 1 1052 90 92 VAL CA C 63.213 0.1 1 1053 90 92 VAL CB C 32.801 0.1 1 1054 90 92 VAL CG1 C 21.086 0.1 1 1055 90 92 VAL CG2 C 21.241 0.1 1 1056 90 92 VAL N N 120.161 0.1 1 1057 91 93 LYS H H 8.367 0.02 1 1058 91 93 LYS HA H 4.314 0.02 1 1059 91 93 LYS HB2 H 1.889 0.02 2 1060 91 93 LYS HB3 H 1.889 0.02 2 1061 91 93 LYS HD2 H 1.805 0.02 2 1062 91 93 LYS HD3 H 1.805 0.02 2 1063 91 93 LYS HE2 H 3.058 0.02 2 1064 91 93 LYS HE3 H 3.058 0.02 2 1065 91 93 LYS HG2 H 1.495 0.02 2 1066 91 93 LYS HG3 H 1.495 0.02 2 1067 91 93 LYS C C 176.809 0.1 1 1068 91 93 LYS CA C 57.109 0.1 1 1069 91 93 LYS CB C 33.000 0.1 1 1070 91 93 LYS CD C 29.565 0.1 1 1071 91 93 LYS CE C 41.657 0.1 1 1072 91 93 LYS CG C 25.125 0.1 1 1073 91 93 LYS N N 123.523 0.1 1 1074 92 94 ALA H H 8.287 0.02 1 1075 92 94 ALA HA H 4.346 0.02 1 1076 92 94 ALA HB H 1.469 0.02 1 1077 92 94 ALA C C 178.043 0.1 1 1078 92 94 ALA CA C 53.200 0.1 1 1079 92 94 ALA CB C 19.278 0.1 1 1080 92 94 ALA N N 124.808 0.1 1 1081 93 95 ALA H H 8.203 0.02 1 1082 93 95 ALA HA H 4.322 0.02 1 1083 93 95 ALA HB H 1.468 0.02 1 1084 93 95 ALA C C 178.527 0.1 1 1085 93 95 ALA CA C 53.229 0.1 1 1086 93 95 ALA CB C 19.137 0.1 1 1087 93 95 ALA N N 122.797 0.1 1 1088 94 96 LEU H H 8.173 0.02 1 1089 94 96 LEU HA H 4.338 0.02 1 1090 94 96 LEU HB2 H 1.685 0.02 2 1091 94 96 LEU HB3 H 1.685 0.02 2 1092 94 96 LEU HD1 H 0.992 0.02 2 1093 94 96 LEU HD2 H 0.917 0.02 2 1094 94 96 LEU HG H 1.773 0.02 1 1095 94 96 LEU C C 178.083 0.1 1 1096 94 96 LEU CA C 56.078 0.1 1 1097 94 96 LEU CB C 42.379 0.1 1 1098 94 96 LEU CD1 C 25.125 0.1 1 1099 94 96 LEU CD2 C 23.877 0.1 1 1100 94 96 LEU CG C 27.206 0.1 1 1101 94 96 LEU N N 120.931 0.1 1 1102 95 97 GLU H H 8.304 0.02 1 1103 95 97 GLU HA H 4.290 0.02 1 1104 95 97 GLU HB2 H 2.105 0.02 2 1105 95 97 GLU HB3 H 2.105 0.02 2 1106 95 97 GLU HG2 H 2.342 0.02 2 1107 95 97 GLU HG3 H 2.342 0.02 2 1108 95 97 GLU C C 177.376 0.1 1 1109 95 97 GLU CA C 57.360 0.1 1 1110 95 97 GLU CB C 30.265 0.1 1 1111 95 97 GLU CG C 36.641 0.1 1 1112 95 97 GLU N N 120.846 0.1 1 1113 96 98 GLU H H 8.343 0.02 1 1114 96 98 GLU HA H 4.254 0.02 1 1115 96 98 GLU HB2 H 2.105 0.02 2 1116 96 98 GLU HB3 H 2.105 0.02 2 1117 96 98 GLU HG2 H 2.341 0.02 2 1118 96 98 GLU HG3 H 2.341 0.02 2 1119 96 98 GLU C C 176.952 0.1 1 1120 96 98 GLU CA C 57.550 0.1 1 1121 96 98 GLU CB C 30.406 0.1 1 1122 96 98 GLU CG C 36.502 0.1 1 1123 96 98 GLU N N 121.725 0.1 1 1124 97 99 ALA H H 8.203 0.02 1 1125 97 99 ALA HA H 4.314 0.02 1 1126 97 99 ALA HB H 1.468 0.02 1 1127 97 99 ALA C C 178.265 0.1 1 1128 97 99 ALA CA C 53.228 0.1 1 1129 97 99 ALA CB C 19.137 0.1 1 1130 97 99 ALA N N 123.717 0.1 1 1131 98 100 LYS H H 8.128 0.02 1 1132 98 100 LYS HA H 4.314 0.02 1 1133 98 100 LYS HB2 H 1.889 0.02 2 1134 98 100 LYS HB3 H 1.889 0.02 2 1135 98 100 LYS HD2 H 1.773 0.02 2 1136 98 100 LYS HD3 H 1.773 0.02 2 1137 98 100 LYS HE2 H 3.047 0.02 2 1138 98 100 LYS HE3 H 3.047 0.02 2 1139 98 100 LYS HG2 H 1.527 0.02 2 1140 98 100 LYS HG3 H 1.527 0.02 2 1141 98 100 LYS C C 176.891 0.1 1 1142 98 100 LYS CA C 56.967 0.1 1 1143 98 100 LYS CB C 33.082 0.1 1 1144 98 100 LYS CD C 29.426 0.1 1 1145 98 100 LYS CE C 42.884 0.1 1 1146 98 100 LYS CG C 25.264 0.1 1 1147 98 100 LYS N N 119.496 0.1 1 1148 99 101 LYS H H 8.138 0.02 1 1149 99 101 LYS HA H 4.362 0.02 1 1150 99 101 LYS HB2 H 1.901 0.02 2 1151 99 101 LYS HB3 H 1.901 0.02 2 1152 99 101 LYS HD2 H 1.784 0.02 2 1153 99 101 LYS HD3 H 1.784 0.02 2 1154 99 101 LYS HE2 H 3.036 0.02 2 1155 99 101 LYS HE3 H 3.036 0.02 2 1156 99 101 LYS HG2 H 1.495 0.02 2 1157 99 101 LYS HG3 H 1.495 0.02 2 1158 99 101 LYS C C 176.790 0.1 1 1159 99 101 LYS CA C 56.928 0.1 1 1160 99 101 LYS CB C 33.082 0.1 1 1161 99 101 LYS CD C 29.565 0.1 1 1162 99 101 LYS CE C 42.607 0.1 1 1163 99 101 LYS CG C 25.125 0.1 1 1164 99 101 LYS N N 121.880 0.1 1 1165 100 102 VAL H H 8.079 0.02 1 1166 100 102 VAL HA H 4.134 0.02 1 1167 100 102 VAL HB H 2.153 0.02 1 1168 100 102 VAL HG1 H 1.017 0.02 2 1169 100 102 VAL HG2 H 0.949 0.02 2 1170 100 102 VAL C C 176.083 0.1 1 1171 100 102 VAL CA C 62.748 0.1 1 1172 100 102 VAL CB C 32.801 0.1 1 1173 100 102 VAL CG1 C 20.408 0.1 1 1174 100 102 VAL CG2 C 21.379 0.1 1 1175 100 102 VAL N N 120.634 0.1 1 1176 101 103 GLN H H 8.385 0.02 1 1177 101 103 GLN HA H 4.408 0.02 1 1178 101 103 GLN HB2 H 2.156 0.02 2 1179 101 103 GLN HB3 H 2.066 0.02 2 1180 101 103 GLN HE21 H 7.394 0.02 2 1181 101 103 GLN HE22 H 6.775 0.02 2 1182 101 103 GLN HG2 H 2.414 0.02 2 1183 101 103 GLN HG3 H 2.414 0.02 2 1184 101 103 GLN C C 175.841 0.1 1 1185 101 103 GLN CA C 56.039 0.1 1 1186 101 103 GLN CB C 29.561 0.1 1 1187 101 103 GLN CG C 34.005 0.1 1 1188 101 103 GLN N N 123.975 0.1 1 1189 101 103 GLN NE2 N 111.192 0.1 1 1190 102 104 ILE H H 8.214 0.02 1 1191 102 104 ILE HA H 4.209 0.02 1 1192 102 104 ILE HB H 1.918 0.02 1 1193 102 104 ILE HD1 H 0.919 0.02 1 1194 102 104 ILE HG12 H 1.532 0.02 2 1195 102 104 ILE HG13 H 1.245 0.02 2 1196 102 104 ILE HG2 H 0.964 0.02 1 1197 102 104 ILE C C 176.245 0.1 1 1198 102 104 ILE CA C 61.597 0.1 1 1199 102 104 ILE CB C 38.999 0.1 1 1200 102 104 ILE CD1 C 13.076 0.1 1 1201 102 104 ILE CG1 C 27.484 0.1 1 1202 102 104 ILE CG2 C 17.633 0.1 1 1203 102 104 ILE N N 122.255 0.1 1 1204 103 105 GLU H H 8.480 0.02 1 1205 103 105 GLU HA H 4.362 0.02 1 1206 103 105 GLU HB2 H 2.069 0.02 2 1207 103 105 GLU HB3 H 2.069 0.02 2 1208 103 105 GLU HG2 H 2.319 0.02 2 1209 103 105 GLU HG3 H 2.319 0.02 2 1210 103 105 GLU C C 176.366 0.1 1 1211 103 105 GLU CA C 56.765 0.1 1 1212 103 105 GLU CB C 30.547 0.1 1 1213 103 105 GLU CG C 36.641 0.1 1 1214 103 105 GLU N N 124.435 0.1 1 1215 104 106 LEU H H 8.261 0.02 1 1216 104 106 LEU HA H 4.386 0.02 1 1217 104 106 LEU HB2 H 1.673 0.02 2 1218 104 106 LEU HB3 H 1.673 0.02 2 1219 104 106 LEU HD1 H 0.981 0.02 2 1220 104 106 LEU HD2 H 0.917 0.02 2 1221 104 106 LEU HG H 1.431 0.02 1 1222 104 106 LEU C C 177.093 0.1 1 1223 104 106 LEU CA C 55.451 0.1 1 1224 104 106 LEU CB C 42.943 0.1 1 1225 104 106 LEU CD1 C 25.125 0.1 1 1226 104 106 LEU CD2 C 24.154 0.1 1 1227 104 106 LEU CG C 27.068 0.1 1 1228 104 106 LEU N N 123.308 0.1 1 1229 105 107 ASP H H 8.416 0.02 1 1230 105 107 ASP HA H 4.728 0.02 1 1231 105 107 ASP HB2 H 2.845 0.02 2 1232 105 107 ASP HB3 H 2.724 0.02 2 1233 105 107 ASP C C 177.012 0.1 1 1234 105 107 ASP CA C 54.566 0.1 1 1235 105 107 ASP CB C 41.252 0.1 1 1236 105 107 ASP N N 121.390 0.1 1 1237 106 108 THR H H 8.229 0.02 1 1238 106 108 THR HA H 4.389 0.02 1 1239 106 108 THR HB H 4.438 0.02 1 1240 106 108 THR HG2 H 1.293 0.02 1 1241 106 108 THR C C 175.235 0.1 1 1242 106 108 THR CA C 62.403 0.1 1 1243 106 108 THR CB C 69.848 0.1 1 1244 106 108 THR CG2 C 21.643 0.1 1 1245 106 108 THR N N 114.916 0.1 1 1246 107 109 SER H H 8.465 0.02 1 1247 107 109 SER HA H 4.445 0.02 1 1248 107 109 SER HB2 H 3.978 0.02 2 1249 107 109 SER HB3 H 3.978 0.02 2 1250 107 109 SER C C 174.690 0.1 1 1251 107 109 SER CA C 59.494 0.1 1 1252 107 109 SER CB C 63.791 0.1 1 1253 107 109 SER N N 118.277 0.1 1 1254 108 110 LEU H H 8.010 0.02 1 1255 108 110 LEU HA H 4.410 0.02 1 1256 108 110 LEU HB2 H 1.673 0.02 2 1257 108 110 LEU HB3 H 1.552 0.02 2 1258 108 110 LEU HD1 H 0.970 0.02 2 1259 108 110 LEU HD2 H 0.895 0.02 2 1260 108 110 LEU HG H 1.613 0.02 1 1261 108 110 LEU C C 177.134 0.1 1 1262 108 110 LEU CA C 55.348 0.1 1 1263 108 110 LEU CB C 42.238 0.1 1 1264 108 110 LEU CD1 C 25.359 0.1 1 1265 108 110 LEU CD2 C 23.570 0.1 1 1266 108 110 LEU CG C 27.011 0.1 1 1267 108 110 LEU N N 122.964 0.1 1 1268 109 111 SER H H 8.084 0.02 1 1269 109 111 SER HA H 4.458 0.02 1 1270 109 111 SER HB2 H 3.833 0.02 2 1271 109 111 SER HB3 H 3.833 0.02 2 1272 109 111 SER C C 174.023 0.1 1 1273 109 111 SER CA C 58.463 0.1 1 1274 109 111 SER CB C 64.514 0.1 1 1275 109 111 SER N N 115.490 0.1 1 1276 110 112 TYR H H 8.117 0.02 1 1277 110 112 TYR HA H 4.709 0.02 1 1278 110 112 TYR HB2 H 3.183 0.02 2 1279 110 112 TYR HB3 H 3.006 0.02 2 1280 110 112 TYR HD1 H 7.181 0.02 1 1281 110 112 TYR HD2 H 7.181 0.02 1 1282 110 112 TYR HE1 H 6.884 0.02 1 1283 110 112 TYR HE2 H 6.884 0.02 1 1284 110 112 TYR C C 174.649 0.1 1 1285 110 112 TYR CA C 57.880 0.1 1 1286 110 112 TYR CB C 38.999 0.1 1 1287 110 112 TYR CD1 C 133.341 0.1 1 1288 110 112 TYR CE1 C 118.329 0.1 1 1289 110 112 TYR N N 121.880 0.1 1 1290 111 113 ILE H H 7.535 0.02 1 1291 111 113 ILE HA H 3.734 0.02 1 1292 111 113 ILE HB H 2.043 0.02 1 1293 111 113 ILE HD1 H 0.996 0.02 1 1294 111 113 ILE HG12 H 1.525 0.02 2 1295 111 113 ILE HG13 H 1.322 0.02 2 1296 111 113 ILE HG2 H 1.069 0.02 1 1297 111 113 ILE C C 180.813 0.1 1 1298 111 113 ILE CA C 62.575 0.1 1 1299 111 113 ILE CB C 38.950 0.1 1 1300 111 113 ILE CD1 C 14.047 0.1 1 1301 111 113 ILE CG1 C 27.308 0.1 1 1302 111 113 ILE CG2 C 17.606 0.1 1 1303 111 113 ILE N N 125.399 0.1 1 stop_ save_