data_19624 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N chemical shift assignments for circular sortase A ; _BMRB_accession_number 19624 _BMRB_flat_file_name bmr19624.str _Entry_type original _Submission_date 2013-11-20 _Accession_date 2013-11-20 _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 Jaudzems Kristaps . . 2 Zhulenkovs Dmitrijs . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 772 "15N chemical shifts" 159 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-20 original author . stop_ _Original_release_date 2013-12-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H and 15N chemical shift assignments for circular sortase A' _Citation_status submitted _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 Zhulenkovs Dmitrijs . . 2 Jaudzems Kristaps . . 3 Zajakina Anna . . 4 Leonchiks Ainars . . 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 'circular sortase A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'circular sortase A' $circular_sortase_A 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_circular_sortase_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common circular_sortase_A _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 156 _Mol_residue_sequence ; QAKPQIPKDKSKVAGYIEIP DADIKEPVYPGPATPEQLNR GVSFAEENESLDDQNISIAG HTFIDRPNYQFTNLKAAKKG SMVYFKVGNETRKYKMTSIR DVKPTDVEVLDEQKGKDKQL TLITCDDYNEKTGVWEKRKI FVATEVKTRESGSIEF ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 ALA 3 LYS 4 PRO 5 GLN 6 ILE 7 PRO 8 LYS 9 ASP 10 LYS 11 SER 12 LYS 13 VAL 14 ALA 15 GLY 16 TYR 17 ILE 18 GLU 19 ILE 20 PRO 21 ASP 22 ALA 23 ASP 24 ILE 25 LYS 26 GLU 27 PRO 28 VAL 29 TYR 30 PRO 31 GLY 32 PRO 33 ALA 34 THR 35 PRO 36 GLU 37 GLN 38 LEU 39 ASN 40 ARG 41 GLY 42 VAL 43 SER 44 PHE 45 ALA 46 GLU 47 GLU 48 ASN 49 GLU 50 SER 51 LEU 52 ASP 53 ASP 54 GLN 55 ASN 56 ILE 57 SER 58 ILE 59 ALA 60 GLY 61 HIS 62 THR 63 PHE 64 ILE 65 ASP 66 ARG 67 PRO 68 ASN 69 TYR 70 GLN 71 PHE 72 THR 73 ASN 74 LEU 75 LYS 76 ALA 77 ALA 78 LYS 79 LYS 80 GLY 81 SER 82 MET 83 VAL 84 TYR 85 PHE 86 LYS 87 VAL 88 GLY 89 ASN 90 GLU 91 THR 92 ARG 93 LYS 94 TYR 95 LYS 96 MET 97 THR 98 SER 99 ILE 100 ARG 101 ASP 102 VAL 103 LYS 104 PRO 105 THR 106 ASP 107 VAL 108 GLU 109 VAL 110 LEU 111 ASP 112 GLU 113 GLN 114 LYS 115 GLY 116 LYS 117 ASP 118 LYS 119 GLN 120 LEU 121 THR 122 LEU 123 ILE 124 THR 125 CYS 126 ASP 127 ASP 128 TYR 129 ASN 130 GLU 131 LYS 132 THR 133 GLY 134 VAL 135 TRP 136 GLU 137 LYS 138 ARG 139 LYS 140 ILE 141 PHE 142 VAL 143 ALA 144 THR 145 GLU 146 VAL 147 LYS 148 THR 149 ARG 150 GLU 151 SER 152 GLY 153 SER 154 ILE 155 GLU 156 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 16270 Sortase_A 94.23 148 99.32 99.32 3.08e-101 BMRB 19826 sortase_A 94.23 148 100.00 100.00 2.31e-102 PDB 1IJA "Structure Of Sortase" 94.23 148 99.32 99.32 3.08e-101 PDB 1T2O "Crystal Structure Of Se-Srta, C184-Ala" 93.59 146 97.26 97.26 9.13e-97 PDB 1T2P "Crystal Structure Of Sortase A From Staphylococcus Aureus" 93.59 146 99.32 99.32 2.88e-100 PDB 1T2W "Crystal Structure Of Sortase A In Complex With A Lpetg Peptide" 92.95 145 98.62 98.62 2.46e-98 PDB 2KID "Solution Structure Of The S. Aureus Sortase A-Substrate Complex" 94.23 148 99.32 99.32 3.08e-101 PDB 2MLM "Solution Structure Of Sortase A From S. Aureus In Complex With Benzo[d]isothiazol-3-one Based Inhibitor" 94.23 148 100.00 100.00 2.31e-102 DBJ BAB43619 "sortase [Staphylococcus aureus subsp. aureus N315]" 94.23 206 100.00 100.00 6.56e-102 DBJ BAB58690 "sortase [Staphylococcus aureus subsp. aureus Mu50]" 94.23 206 100.00 100.00 6.56e-102 DBJ BAB96313 "sortase [Staphylococcus aureus subsp. aureus MW2]" 94.23 206 100.00 100.00 6.86e-102 DBJ BAF68698 "sortase A, peptide LPXTG peptidoglycan transferase [Staphylococcus aureus subsp. aureus str. Newman]" 94.23 206 99.32 99.32 8.17e-101 DBJ BAF79395 "sortase [Staphylococcus aureus subsp. aureus Mu3]" 94.23 206 100.00 100.00 6.56e-102 EMBL CAG41587 "sortase A [Staphylococcus aureus subsp. aureus MRSA252]" 94.23 206 100.00 100.00 6.56e-102 EMBL CAG44229 "sortase A [Staphylococcus aureus subsp. aureus MSSA476]" 94.23 206 100.00 100.00 6.86e-102 EMBL CAI82090 "sortase [Staphylococcus aureus RF122]" 94.23 206 97.96 97.96 1.70e-99 EMBL CAQ50958 "sortase [Staphylococcus aureus subsp. aureus ST398]" 94.23 206 99.32 99.32 3.89e-101 EMBL CBI50513 "sortase A [Staphylococcus aureus subsp. aureus TW20]" 94.23 206 99.32 99.32 8.17e-101 GB AAD48437 "sortase [Staphylococcus aureus]" 94.23 206 99.32 99.32 8.17e-101 GB AAW37316 "sortase [Staphylococcus aureus subsp. aureus COL]" 94.23 206 99.32 99.32 8.17e-101 GB ABD22861 "sortase [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 94.23 206 99.32 99.32 8.17e-101 GB ABD31836 "sortase, putative [Staphylococcus aureus subsp. aureus NCTC 8325]" 94.23 206 99.32 99.32 8.17e-101 GB ABQ50328 "sortase family protein [Staphylococcus aureus subsp. aureus JH9]" 94.23 206 100.00 100.00 6.56e-102 REF WP_000759357 "sortase A [Staphylococcus aureus]" 94.23 206 99.32 99.32 3.72e-101 REF WP_000759358 "sortase A [Staphylococcus aureus]" 94.23 206 98.64 99.32 6.02e-101 REF WP_000759359 "MULTISPECIES: sortase A [Bacteria]" 94.23 206 100.00 100.00 6.86e-102 REF WP_000759360 "sortase A [Staphylococcus aureus]" 94.23 206 99.32 99.32 3.06e-101 REF WP_000759361 "sortase A [Staphylococcus aureus]" 94.23 206 99.32 99.32 8.17e-101 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 $circular_sortase_A firmicutes 1280 Bacteria Firmicutes Staphylococcus aureus srtA 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 _Details $circular_sortase_A 'recombinant technology' . Escherichia coli BL21(DE3) pNW1120 'Synechocystis sp. PCC6803 inteins were used for protein cyclization' 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 $circular_sortase_A 0.5 mM '[U-100% 15N]' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' D2O 5 % '[U-100% 2H]' H2O 95 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ 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_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'HCN cold probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.0363 . M pH 6.5 . pH pressure 1 . atm temperature 308 . 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 water H 1 protons ppm 4.677 internal direct . . . 1.0 water N 15 protons ppm 4.677 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '3D HNHA' 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 'circular sortase A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLN HA H 4.313 0.020 1 2 1 1 GLN HB2 H 1.953 0.020 2 3 1 1 GLN HB3 H 2.103 0.020 2 4 1 1 GLN HG2 H 2.335 0.020 1 5 1 1 GLN HG3 H 2.335 0.020 1 6 2 2 ALA H H 8.238 0.020 1 7 2 2 ALA HA H 4.292 0.020 1 8 2 2 ALA N N 125.025 0.3 1 9 3 3 LYS H H 8.248 0.020 1 10 3 3 LYS HA H 4.518 0.020 1 11 3 3 LYS HB2 H 1.674 0.020 2 12 3 3 LYS HB3 H 1.815 0.020 2 13 3 3 LYS HG2 H 1.453 0.020 2 14 3 3 LYS HG3 H 1.496 0.020 2 15 3 3 LYS N N 122.146 0.3 1 16 4 4 PRO HA H 4.429 0.020 1 17 5 5 GLN H H 8.294 0.020 1 18 5 5 GLN HA H 4.510 0.020 1 19 5 5 GLN HB2 H 1.812 0.020 2 20 5 5 GLN HB3 H 2.023 0.020 2 21 5 5 GLN HG2 H 2.168 0.020 2 22 5 5 GLN HG3 H 2.314 0.020 2 23 5 5 GLN HE21 H 7.430 0.020 1 24 5 5 GLN HE22 H 6.834 0.020 1 25 5 5 GLN N N 119.056 0.3 1 26 5 5 GLN NE2 N 112.550 0.3 1 27 6 6 ILE H H 8.476 0.020 1 28 6 6 ILE HA H 4.289 0.020 1 29 6 6 ILE HB H 1.713 0.020 1 30 6 6 ILE HG12 H 0.708 0.020 2 31 6 6 ILE HG13 H 1.467 0.020 2 32 6 6 ILE HG2 H 0.967 0.020 1 33 6 6 ILE HD1 H 0.207 0.020 1 34 6 6 ILE N N 124.965 0.3 1 35 7 7 PRO HA H 4.375 0.020 1 36 7 7 PRO HB2 H 2.090 0.020 2 37 7 7 PRO HB3 H 2.448 0.020 2 38 8 8 LYS H H 8.183 0.020 1 39 8 8 LYS HA H 4.254 0.020 1 40 8 8 LYS HB2 H 1.757 0.020 2 41 8 8 LYS HB3 H 1.908 0.020 2 42 8 8 LYS HG2 H 1.510 0.020 2 43 8 8 LYS HG3 H 1.583 0.020 2 44 8 8 LYS HE2 H 2.816 0.020 1 45 8 8 LYS HE3 H 2.816 0.020 1 46 8 8 LYS N N 119.533 0.3 1 47 9 9 ASP H H 7.348 0.020 1 48 9 9 ASP HA H 4.587 0.020 1 49 9 9 ASP HB2 H 2.620 0.020 2 50 9 9 ASP HB3 H 2.807 0.020 2 51 9 9 ASP N N 118.828 0.3 1 52 10 10 LYS H H 8.445 0.020 1 53 10 10 LYS HA H 3.874 0.020 1 54 10 10 LYS HB2 H 1.787 0.020 2 55 10 10 LYS HB3 H 2.113 0.020 2 56 10 10 LYS HG2 H 1.500 0.020 2 57 10 10 LYS HG3 H 1.663 0.020 2 58 10 10 LYS HD2 H 1.617 0.020 2 59 10 10 LYS HD3 H 1.693 0.020 2 60 10 10 LYS N N 124.433 0.3 1 61 11 11 SER H H 8.663 0.020 1 62 11 11 SER HA H 4.314 0.020 1 63 11 11 SER HB2 H 3.783 0.020 2 64 11 11 SER HB3 H 4.080 0.020 2 65 11 11 SER N N 111.151 0.3 1 66 12 12 LYS H H 7.644 0.020 1 67 12 12 LYS HA H 4.531 0.020 1 68 12 12 LYS HB2 H 1.826 0.020 1 69 12 12 LYS HB3 H 1.826 0.020 1 70 12 12 LYS HG2 H 1.345 0.020 2 71 12 12 LYS HG3 H 1.465 0.020 2 72 12 12 LYS HD3 H 1.712 0.020 1 73 12 12 LYS N N 124.532 0.3 1 74 13 13 VAL H H 7.795 0.020 1 75 13 13 VAL HA H 2.864 0.020 1 76 13 13 VAL HB H 1.730 0.020 1 77 13 13 VAL HG1 H 0.593 0.020 2 78 13 13 VAL HG2 H 0.709 0.020 2 79 13 13 VAL N N 119.777 0.3 1 80 14 14 ALA H H 9.305 0.020 1 81 14 14 ALA HA H 4.432 0.020 1 82 14 14 ALA N N 128.867 0.3 1 83 15 15 GLY H H 7.575 0.020 1 84 15 15 GLY HA2 H 4.094 0.020 2 85 15 15 GLY HA3 H 4.189 0.020 2 86 15 15 GLY N N 105.338 0.3 1 87 16 16 TYR H H 9.043 0.020 1 88 16 16 TYR HA H 5.222 0.020 1 89 16 16 TYR HB2 H 2.705 0.020 2 90 16 16 TYR HB3 H 2.845 0.020 2 91 16 16 TYR HD1 H 6.857 0.020 1 92 16 16 TYR HD2 H 6.857 0.020 1 93 16 16 TYR N N 118.499 0.3 1 94 17 17 ILE H H 9.324 0.020 1 95 17 17 ILE HA H 5.577 0.020 1 96 17 17 ILE HB H 1.406 0.020 1 97 17 17 ILE HG12 H 0.909 0.020 1 98 17 17 ILE HG2 H 0.569 0.020 1 99 17 17 ILE HD1 H 0.849 0.020 1 100 17 17 ILE N N 122.868 0.3 1 101 18 18 GLU H H 9.216 0.020 1 102 18 18 GLU HA H 5.404 0.020 1 103 18 18 GLU HB2 H 2.122 0.020 1 104 18 18 GLU HB3 H 2.122 0.020 1 105 18 18 GLU HG2 H 2.333 0.020 1 106 18 18 GLU HG3 H 2.333 0.020 1 107 18 18 GLU N N 126.307 0.3 1 108 19 19 ILE H H 8.966 0.020 1 109 19 19 ILE HA H 4.969 0.020 1 110 19 19 ILE HB H 1.913 0.020 1 111 19 19 ILE HG12 H 0.899 0.020 2 112 19 19 ILE HG13 H 1.421 0.020 2 113 19 19 ILE HG2 H 0.734 0.020 1 114 19 19 ILE HD1 H 0.410 0.020 1 115 19 19 ILE N N 122.061 0.3 1 116 20 20 PRO HA H 4.565 0.020 1 117 20 20 PRO HB2 H 2.176 0.020 2 118 20 20 PRO HB3 H 2.510 0.020 2 119 20 20 PRO HG3 H 2.312 0.020 1 120 20 20 PRO HD3 H 4.220 0.020 1 121 21 21 ASP H H 9.689 0.020 1 122 21 21 ASP HA H 4.445 0.020 1 123 21 21 ASP HB2 H 2.430 0.020 2 124 21 21 ASP HB3 H 2.772 0.020 2 125 21 21 ASP N N 117.815 0.3 1 126 22 22 ALA H H 7.512 0.020 1 127 22 22 ALA HA H 4.520 0.020 1 128 22 22 ALA N N 117.601 0.3 1 129 23 23 ASP H H 8.094 0.020 1 130 23 23 ASP HA H 4.308 0.020 1 131 23 23 ASP HB2 H 2.548 0.020 2 132 23 23 ASP HB3 H 3.064 0.020 2 133 23 23 ASP N N 119.235 0.3 1 134 24 24 ILE H H 7.086 0.020 1 135 24 24 ILE HA H 4.437 0.020 1 136 24 24 ILE HB H 1.422 0.020 1 137 24 24 ILE HG12 H 1.132 0.020 2 138 24 24 ILE HG13 H 1.269 0.020 2 139 24 24 ILE HG2 H 0.895 0.020 1 140 24 24 ILE HD1 H 0.635 0.020 1 141 24 24 ILE N N 116.465 0.3 1 142 25 25 LYS H H 9.387 0.020 1 143 25 25 LYS HA H 5.017 0.020 1 144 25 25 LYS HB2 H 1.767 0.020 2 145 25 25 LYS HB3 H 1.898 0.020 2 146 25 25 LYS HG2 H 1.276 0.020 2 147 25 25 LYS HG3 H 1.434 0.020 2 148 25 25 LYS HD3 H 1.693 0.020 1 149 25 25 LYS N N 133.923 0.3 1 150 26 26 GLU H H 8.879 0.020 1 151 26 26 GLU HA H 5.233 0.020 1 152 26 26 GLU HB2 H 1.373 0.020 2 153 26 26 GLU HB3 H 2.106 0.020 2 154 26 26 GLU HG2 H 2.261 0.020 1 155 26 26 GLU HG3 H 2.261 0.020 1 156 26 26 GLU N N 123.658 0.3 1 157 27 27 PRO HA H 4.377 0.020 1 158 27 27 PRO HB2 H 1.609 0.020 2 159 27 27 PRO HB3 H 2.054 0.020 2 160 28 28 VAL H H 8.214 0.020 1 161 28 28 VAL HA H 4.342 0.020 1 162 28 28 VAL HB H 1.161 0.020 1 163 28 28 VAL HG1 H 0.123 0.020 2 164 28 28 VAL HG2 H 0.538 0.020 2 165 28 28 VAL N N 120.471 0.3 1 166 29 29 TYR H H 9.411 0.020 1 167 29 29 TYR HA H 4.711 0.020 1 168 29 29 TYR HB2 H 2.844 0.020 2 169 29 29 TYR HB3 H 2.941 0.020 2 170 29 29 TYR HD1 H 6.928 0.020 1 171 29 29 TYR HD2 H 6.928 0.020 1 172 29 29 TYR HE1 H 6.579 0.020 1 173 29 29 TYR HE2 H 6.579 0.020 1 174 29 29 TYR N N 127.900 0.3 1 175 30 30 PRO HA H 4.523 0.020 1 176 30 30 PRO HB2 H 1.787 0.020 2 177 30 30 PRO HB3 H 2.657 0.020 2 178 31 31 GLY H H 8.522 0.020 1 179 31 31 GLY HA2 H 3.521 0.020 2 180 31 31 GLY HA3 H 4.368 0.020 2 181 31 31 GLY N N 106.927 0.3 1 182 32 32 PRO HA H 4.097 0.020 1 183 32 32 PRO HB2 H 2.257 0.020 2 184 32 32 PRO HB3 H 2.412 0.020 2 185 32 32 PRO HG3 H 2.048 0.020 1 186 32 32 PRO HD2 H 3.472 0.020 1 187 33 33 ALA H H 7.479 0.020 1 188 33 33 ALA HA H 4.391 0.020 1 189 33 33 ALA N N 122.213 0.3 1 190 34 34 THR H H 7.923 0.020 1 191 34 34 THR HA H 4.472 0.020 1 192 34 34 THR HB H 4.612 0.020 1 193 34 34 THR HG2 H 1.267 0.020 1 194 34 34 THR N N 115.504 0.3 1 195 35 35 PRO HA H 4.243 0.020 1 196 36 36 GLU H H 8.265 0.020 1 197 36 36 GLU HA H 3.964 0.020 1 198 36 36 GLU HB2 H 1.874 0.020 2 199 36 36 GLU HB3 H 2.023 0.020 2 200 36 36 GLU HG2 H 2.214 0.020 1 201 36 36 GLU HG3 H 2.214 0.020 1 202 36 36 GLU N N 115.485 0.3 1 203 37 37 GLN H H 7.678 0.020 1 204 37 37 GLN HA H 4.350 0.020 1 205 37 37 GLN HB2 H 2.210 0.020 2 206 37 37 GLN HB3 H 2.323 0.020 2 207 37 37 GLN HG2 H 2.431 0.020 2 208 37 37 GLN HG3 H 3.000 0.020 2 209 37 37 GLN N N 121.319 0.3 1 210 38 38 LEU H H 8.376 0.020 1 211 38 38 LEU HA H 4.877 0.020 1 212 38 38 LEU HB2 H 1.160 0.020 2 213 38 38 LEU HB3 H 1.466 0.020 2 214 38 38 LEU HG H 1.388 0.020 1 215 38 38 LEU HD1 H -0.038 0.020 2 216 38 38 LEU HD2 H 0.358 0.020 2 217 38 38 LEU N N 116.728 0.3 1 218 39 39 ASN H H 7.531 0.020 1 219 39 39 ASN HA H 4.357 0.020 1 220 39 39 ASN HB2 H 2.802 0.020 2 221 39 39 ASN HB3 H 2.917 0.020 2 222 39 39 ASN HD21 H 7.567 0.020 1 223 39 39 ASN HD22 H 6.879 0.020 1 224 39 39 ASN N N 116.110 0.3 1 225 39 39 ASN ND2 N 112.817 0.3 1 226 40 40 ARG H H 7.693 0.020 1 227 40 40 ARG HA H 3.966 0.020 1 228 40 40 ARG HB2 H 0.906 0.020 2 229 40 40 ARG HB3 H 1.441 0.020 2 230 40 40 ARG HG2 H 0.895 0.020 2 231 40 40 ARG HG3 H 1.377 0.020 2 232 40 40 ARG HD2 H 2.609 0.020 2 233 40 40 ARG HD3 H 2.759 0.020 2 234 40 40 ARG HE H 7.120 0.020 1 235 40 40 ARG N N 121.317 0.3 1 236 40 40 ARG NE N 85.576 0.3 1 237 41 41 GLY H H 7.918 0.020 1 238 41 41 GLY HA2 H 3.875 0.020 2 239 41 41 GLY HA3 H 4.114 0.020 2 240 41 41 GLY N N 105.984 0.3 1 241 42 42 VAL H H 8.330 0.020 1 242 42 42 VAL HA H 3.841 0.020 1 243 42 42 VAL HB H 1.864 0.020 1 244 42 42 VAL HG1 H 0.123 0.020 2 245 42 42 VAL HG2 H 0.351 0.020 2 246 42 42 VAL N N 116.388 0.3 1 247 43 43 SER H H 8.219 0.020 1 248 43 43 SER HA H 5.577 0.020 1 249 43 43 SER HB2 H 3.226 0.020 2 250 43 43 SER HB3 H 3.625 0.020 2 251 43 43 SER N N 117.304 0.3 1 252 44 44 PHE H H 8.003 0.020 1 253 44 44 PHE HA H 4.596 0.020 1 254 44 44 PHE HB2 H 2.915 0.020 2 255 44 44 PHE HB3 H 3.309 0.020 2 256 44 44 PHE HD1 H 7.352 0.020 1 257 44 44 PHE HD2 H 7.352 0.020 1 258 44 44 PHE HE1 H 6.933 0.020 1 259 44 44 PHE HE2 H 6.933 0.020 1 260 44 44 PHE N N 121.182 0.3 1 261 45 45 ALA H H 7.936 0.020 1 262 45 45 ALA HA H 3.997 0.020 1 263 45 45 ALA N N 120.944 0.3 1 264 46 46 GLU H H 8.280 0.020 1 265 46 46 GLU HA H 4.839 0.020 1 266 46 46 GLU HB2 H 1.879 0.020 1 267 46 46 GLU HB3 H 1.879 0.020 1 268 46 46 GLU HG2 H 2.285 0.020 1 269 46 46 GLU HG3 H 2.285 0.020 1 270 46 46 GLU N N 114.718 0.3 1 271 47 47 GLU H H 9.028 0.020 1 272 47 47 GLU HA H 3.810 0.020 1 273 47 47 GLU HB2 H 1.935 0.020 2 274 47 47 GLU HB3 H 2.185 0.020 2 275 47 47 GLU HG2 H 2.260 0.020 1 276 47 47 GLU N N 121.160 0.3 1 277 48 48 ASN H H 8.355 0.020 1 278 48 48 ASN HA H 4.741 0.020 1 279 48 48 ASN HB2 H 2.752 0.020 2 280 48 48 ASN HB3 H 2.852 0.020 2 281 48 48 ASN HD21 H 7.566 0.020 1 282 48 48 ASN HD22 H 6.844 0.020 1 283 48 48 ASN N N 117.386 0.3 1 284 48 48 ASN ND2 N 113.182 0.3 1 285 49 49 GLU H H 7.521 0.020 1 286 49 49 GLU HA H 4.326 0.020 1 287 49 49 GLU HB2 H 1.625 0.020 2 288 49 49 GLU HB3 H 1.967 0.020 2 289 49 49 GLU HG2 H 2.347 0.020 1 290 49 49 GLU HG3 H 2.347 0.020 1 291 49 49 GLU N N 119.155 0.3 1 292 50 50 SER H H 8.515 0.020 1 293 50 50 SER HA H 3.888 0.020 1 294 50 50 SER HB2 H 3.724 0.020 1 295 50 50 SER HB3 H 3.724 0.020 1 296 50 50 SER N N 116.221 0.3 1 297 51 51 LEU H H 8.660 0.020 1 298 51 51 LEU HA H 4.254 0.020 1 299 51 51 LEU HB2 H 1.581 0.020 2 300 51 51 LEU HB3 H 1.750 0.020 2 301 51 51 LEU HG H 1.644 0.020 1 302 51 51 LEU HD1 H 0.772 0.020 2 303 51 51 LEU HD2 H 0.847 0.020 2 304 51 51 LEU N N 123.094 0.3 1 305 52 52 ASP H H 8.238 0.020 1 306 52 52 ASP HA H 4.804 0.020 1 307 52 52 ASP HB2 H 2.464 0.020 2 308 52 52 ASP HB3 H 2.812 0.020 2 309 52 52 ASP N N 119.473 0.3 1 310 53 53 ASP H H 7.555 0.020 1 311 53 53 ASP HA H 4.516 0.020 1 312 53 53 ASP HB2 H 2.861 0.020 1 313 53 53 ASP HB3 H 2.861 0.020 1 314 53 53 ASP N N 121.400 0.3 1 315 54 54 GLN H H 8.597 0.020 1 316 54 54 GLN HA H 3.990 0.020 1 317 54 54 GLN HB2 H 2.103 0.020 1 318 54 54 GLN HB3 H 2.103 0.020 1 319 54 54 GLN N N 120.608 0.3 1 320 55 55 ASN H H 7.900 0.020 1 321 55 55 ASN HA H 5.312 0.020 1 322 55 55 ASN HB2 H 2.492 0.020 2 323 55 55 ASN HB3 H 2.696 0.020 2 324 55 55 ASN HD21 H 7.395 0.020 1 325 55 55 ASN HD22 H 6.184 0.020 1 326 55 55 ASN N N 114.588 0.3 1 327 55 55 ASN ND2 N 110.926 0.3 1 328 56 56 ILE H H 7.687 0.020 1 329 56 56 ILE HA H 4.361 0.020 1 330 56 56 ILE HB H 1.605 0.020 1 331 56 56 ILE HG12 H 1.170 0.020 2 332 56 56 ILE HG13 H 1.706 0.020 2 333 56 56 ILE HG2 H 0.837 0.020 1 334 56 56 ILE N N 125.976 0.3 1 335 57 57 SER H H 8.624 0.020 1 336 57 57 SER HA H 5.957 0.020 1 337 57 57 SER HB2 H 3.621 0.020 2 338 57 57 SER HB3 H 3.776 0.020 2 339 57 57 SER N N 121.481 0.3 1 340 58 58 ILE H H 9.056 0.020 1 341 58 58 ILE HA H 4.304 0.020 1 342 58 58 ILE HB H 1.350 0.020 1 343 58 58 ILE HG12 H 0.350 0.020 2 344 58 58 ILE HG13 H 1.128 0.020 2 345 58 58 ILE HG2 H 0.438 0.020 1 346 58 58 ILE HD1 H 0.083 0.020 1 347 58 58 ILE N N 126.071 0.3 1 348 59 59 ALA H H 9.363 0.020 1 349 59 59 ALA HA H 5.780 0.020 1 350 59 59 ALA N N 130.017 0.3 1 351 60 60 GLY H H 8.205 0.020 1 352 60 60 GLY HA2 H 2.584 0.020 2 353 60 60 GLY HA3 H 3.915 0.020 2 354 60 60 GLY N N 102.533 0.3 1 355 61 61 HIS H H 9.173 0.020 1 356 61 61 HIS HA H 4.523 0.020 1 357 61 61 HIS HB2 H 2.498 0.020 2 358 61 61 HIS HB3 H 2.740 0.020 2 359 61 61 HIS N N 117.143 0.3 1 360 62 62 THR H H 7.977 0.020 1 361 62 62 THR HA H 4.889 0.020 1 362 62 62 THR HB H 3.864 0.020 1 363 62 62 THR HG2 H 1.171 0.020 1 364 62 62 THR N N 111.163 0.3 1 365 63 63 PHE H H 8.699 0.020 1 366 63 63 PHE HA H 5.130 0.020 1 367 63 63 PHE HB2 H 2.823 0.020 2 368 63 63 PHE HB3 H 3.243 0.020 2 369 63 63 PHE HD1 H 7.185 0.020 1 370 63 63 PHE HD2 H 7.185 0.020 1 371 63 63 PHE N N 126.058 0.3 1 372 64 64 ILE H H 8.598 0.020 1 373 64 64 ILE HA H 3.961 0.020 1 374 64 64 ILE HB H 1.878 0.020 1 375 64 64 ILE HG12 H 1.280 0.020 2 376 64 64 ILE HG13 H 1.479 0.020 2 377 64 64 ILE HG2 H 0.943 0.020 1 378 64 64 ILE HD1 H 0.878 0.020 1 379 64 64 ILE N N 122.159 0.3 1 380 65 65 ASP H H 8.322 0.020 1 381 65 65 ASP HA H 4.594 0.020 1 382 65 65 ASP HB2 H 2.634 0.020 2 383 65 65 ASP HB3 H 2.732 0.020 2 384 65 65 ASP N N 116.910 0.3 1 385 66 66 ARG H H 7.646 0.020 1 386 66 66 ARG HA H 4.835 0.020 1 387 66 66 ARG HB2 H 1.697 0.020 2 388 66 66 ARG HB3 H 1.817 0.020 2 389 66 66 ARG HG2 H 1.423 0.020 1 390 66 66 ARG HG3 H 1.423 0.020 1 391 66 66 ARG HD2 H 2.516 0.020 2 392 66 66 ARG HD3 H 2.580 0.020 2 393 66 66 ARG HE H 6.780 0.020 1 394 66 66 ARG N N 119.515 0.3 1 395 66 66 ARG NE N 84.045 0.3 1 396 67 67 PRO HA H 4.321 0.020 1 397 67 67 PRO HB2 H 1.880 0.020 2 398 67 67 PRO HB3 H 2.318 0.020 2 399 67 67 PRO HG2 H 1.979 0.020 1 400 67 67 PRO HG3 H 1.979 0.020 1 401 67 67 PRO HD2 H 3.469 0.020 2 402 67 67 PRO HD3 H 3.680 0.020 2 403 68 68 ASN H H 8.410 0.020 1 404 68 68 ASN HA H 4.867 0.020 1 405 68 68 ASN HB2 H 2.777 0.020 2 406 68 68 ASN HB3 H 3.099 0.020 2 407 68 68 ASN HD21 H 7.678 0.020 1 408 68 68 ASN HD22 H 6.950 0.020 1 409 68 68 ASN N N 113.540 0.3 1 410 68 68 ASN ND2 N 112.103 0.3 1 411 69 69 TYR H H 7.873 0.020 1 412 69 69 TYR HB2 H 2.960 0.020 2 413 69 69 TYR HB3 H 3.049 0.020 2 414 69 69 TYR HD1 H 6.986 0.020 1 415 69 69 TYR HD2 H 6.986 0.020 1 416 69 69 TYR HE1 H 6.682 0.020 1 417 69 69 TYR HE2 H 6.682 0.020 1 418 69 69 TYR N N 120.847 0.3 1 419 70 70 GLN H H 9.204 0.020 1 420 70 70 GLN HA H 3.020 0.020 1 421 70 70 GLN HB2 H 1.290 0.020 2 422 70 70 GLN HB3 H 1.618 0.020 2 423 70 70 GLN HG2 H 1.234 0.020 2 424 70 70 GLN HG3 H 1.634 0.020 2 425 70 70 GLN HE21 H 7.401 0.020 1 426 70 70 GLN HE22 H 6.812 0.020 1 427 70 70 GLN N N 127.463 0.3 1 428 70 70 GLN NE2 N 107.399 0.3 1 429 71 71 PHE H H 8.173 0.020 1 430 71 71 PHE HA H 5.024 0.020 1 431 71 71 PHE HB2 H 2.530 0.020 2 432 71 71 PHE HB3 H 3.473 0.020 2 433 71 71 PHE HD1 H 6.795 0.020 1 434 71 71 PHE HD2 H 6.795 0.020 1 435 71 71 PHE HE1 H 6.869 0.020 1 436 71 71 PHE HE2 H 6.869 0.020 1 437 71 71 PHE N N 121.004 0.3 1 438 72 72 THR H H 8.737 0.020 1 439 72 72 THR HA H 4.156 0.020 1 440 72 72 THR HB H 4.185 0.020 1 441 72 72 THR HG1 H 6.157 0.020 1 442 72 72 THR HG2 H 1.423 0.020 1 443 72 72 THR N N 121.467 0.3 1 444 73 73 ASN H H 9.770 0.020 1 445 73 73 ASN HA H 5.060 0.020 1 446 73 73 ASN HB2 H 2.718 0.020 2 447 73 73 ASN HB3 H 2.894 0.020 2 448 73 73 ASN HD21 H 7.422 0.020 1 449 73 73 ASN HD22 H 6.874 0.020 1 450 73 73 ASN N N 117.594 0.3 1 451 73 73 ASN ND2 N 112.196 0.3 1 452 74 74 LEU H H 7.413 0.020 1 453 74 74 LEU HA H 3.411 0.020 1 454 74 74 LEU HB2 H 0.630 0.020 2 455 74 74 LEU HB3 H 0.822 0.020 2 456 74 74 LEU HG H 0.037 0.020 1 457 74 74 LEU HD1 H -0.505 0.020 2 458 74 74 LEU HD2 H -0.137 0.020 2 459 74 74 LEU N N 121.565 0.3 1 460 75 75 LYS H H 7.893 0.020 1 461 75 75 LYS HA H 4.144 0.020 1 462 75 75 LYS HB2 H 1.917 0.020 2 463 75 75 LYS HB3 H 1.964 0.020 2 464 75 75 LYS HG2 H 1.386 0.020 2 465 75 75 LYS HG3 H 1.503 0.020 2 466 75 75 LYS HD2 H 1.750 0.020 1 467 75 75 LYS HD3 H 1.750 0.020 1 468 75 75 LYS N N 113.615 0.3 1 469 76 76 ALA H H 7.783 0.020 1 470 76 76 ALA HA H 4.156 0.020 1 471 76 76 ALA N N 122.276 0.3 1 472 77 77 ALA H H 7.920 0.020 1 473 77 77 ALA HA H 4.076 0.020 1 474 77 77 ALA N N 119.873 0.3 1 475 78 78 LYS H H 8.423 0.020 1 476 78 78 LYS HA H 4.337 0.020 1 477 78 78 LYS HB2 H 1.655 0.020 2 478 78 78 LYS HB3 H 1.892 0.020 2 479 78 78 LYS HG2 H 1.393 0.020 1 480 78 78 LYS HG3 H 1.393 0.020 1 481 78 78 LYS N N 121.898 0.3 1 482 79 79 LYS H H 8.539 0.020 1 483 79 79 LYS HA H 3.616 0.020 1 484 79 79 LYS HB2 H 1.635 0.020 1 485 79 79 LYS HB3 H 1.635 0.020 1 486 79 79 LYS HG2 H 1.233 0.020 2 487 79 79 LYS HG3 H 1.312 0.020 2 488 79 79 LYS N N 121.445 0.3 1 489 80 80 GLY H H 9.185 0.020 1 490 80 80 GLY HA2 H 3.418 0.020 2 491 80 80 GLY HA3 H 4.513 0.020 2 492 80 80 GLY N N 116.495 0.3 1 493 81 81 SER H H 8.404 0.020 1 494 81 81 SER HA H 4.239 0.020 1 495 81 81 SER HB2 H 3.806 0.020 2 496 81 81 SER HB3 H 4.047 0.020 2 497 81 81 SER N N 118.651 0.3 1 498 82 82 MET H H 8.460 0.020 1 499 82 82 MET HA H 5.018 0.020 1 500 82 82 MET HB2 H 1.564 0.020 2 501 82 82 MET HB3 H 1.962 0.020 2 502 82 82 MET HG2 H 2.581 0.020 2 503 82 82 MET HG3 H 2.723 0.020 2 504 82 82 MET N N 121.979 0.3 1 505 83 83 VAL H H 8.854 0.020 1 506 83 83 VAL HA H 4.398 0.020 1 507 83 83 VAL HG1 H 0.625 0.020 1 508 83 83 VAL HG2 H 0.625 0.020 1 509 83 83 VAL N N 121.662 0.3 1 510 84 84 TYR H H 9.324 0.020 1 511 84 84 TYR HA H 5.478 0.020 1 512 84 84 TYR HB2 H 2.865 0.020 2 513 84 84 TYR HB3 H 3.069 0.020 2 514 84 84 TYR HD1 H 7.003 0.020 1 515 84 84 TYR HD2 H 7.003 0.020 1 516 84 84 TYR N N 124.532 0.3 1 517 85 85 PHE H H 9.517 0.020 1 518 85 85 PHE HA H 5.894 0.020 1 519 85 85 PHE HB2 H 2.815 0.020 2 520 85 85 PHE HB3 H 3.390 0.020 2 521 85 85 PHE HD1 H 7.245 0.020 1 522 85 85 PHE HD2 H 7.245 0.020 1 523 85 85 PHE HE1 H 6.926 0.020 1 524 85 85 PHE HE2 H 6.926 0.020 1 525 85 85 PHE N N 125.800 0.3 1 526 86 86 LYS H H 9.264 0.020 1 527 86 86 LYS HA H 5.167 0.020 1 528 86 86 LYS HB2 H 1.698 0.020 2 529 86 86 LYS HB3 H 1.858 0.020 2 530 86 86 LYS HG2 H 1.275 0.020 1 531 86 86 LYS N N 130.564 0.3 1 532 87 87 VAL H H 8.096 0.020 1 533 87 87 VAL HA H 4.315 0.020 1 534 87 87 VAL HB H 1.625 0.020 1 535 87 87 VAL HG1 H 0.599 0.020 1 536 87 87 VAL HG2 H 0.599 0.020 1 537 87 87 VAL N N 122.479 0.3 1 538 88 88 GLY H H 8.914 0.020 1 539 88 88 GLY HA2 H 3.670 0.020 2 540 88 88 GLY HA3 H 3.875 0.020 2 541 88 88 GLY N N 116.549 0.3 1 542 89 89 ASN H H 8.969 0.020 1 543 89 89 ASN HA H 4.762 0.020 1 544 89 89 ASN HB2 H 2.781 0.020 2 545 89 89 ASN HB3 H 2.915 0.020 2 546 89 89 ASN HD21 H 7.532 0.020 1 547 89 89 ASN HD22 H 6.875 0.020 1 548 89 89 ASN N N 124.394 0.3 1 549 89 89 ASN ND2 N 112.522 0.3 1 550 90 90 GLU H H 8.276 0.020 1 551 90 90 GLU HA H 4.636 0.020 1 552 90 90 GLU HB2 H 2.076 0.020 1 553 90 90 GLU HB3 H 2.076 0.020 1 554 90 90 GLU HG2 H 2.163 0.020 2 555 90 90 GLU HG3 H 2.235 0.020 2 556 90 90 GLU N N 121.323 0.3 1 557 91 91 THR H H 8.670 0.020 1 558 91 91 THR HA H 4.730 0.020 1 559 91 91 THR HB H 4.021 0.020 1 560 91 91 THR HG2 H 1.148 0.020 1 561 91 91 THR N N 120.366 0.3 1 562 92 92 ARG H H 9.379 0.020 1 563 92 92 ARG HA H 4.575 0.020 1 564 92 92 ARG HB2 H 1.842 0.020 2 565 92 92 ARG HB3 H 2.189 0.020 2 566 92 92 ARG HG2 H 1.630 0.020 2 567 92 92 ARG HG3 H 1.745 0.020 2 568 92 92 ARG HD2 H 3.139 0.020 2 569 92 92 ARG HD3 H 3.301 0.020 2 570 92 92 ARG HE H 7.542 0.020 1 571 92 92 ARG N N 128.466 0.3 1 572 92 92 ARG NE N 86.144 0.3 1 573 93 93 LYS H H 8.482 0.020 1 574 93 93 LYS HA H 5.135 0.020 1 575 93 93 LYS HB2 H 1.549 0.020 2 576 93 93 LYS HB3 H 1.645 0.020 2 577 93 93 LYS HG2 H 1.302 0.020 2 578 93 93 LYS HG3 H 1.374 0.020 2 579 93 93 LYS HE2 H 2.950 0.020 1 580 93 93 LYS HE3 H 2.950 0.020 1 581 93 93 LYS N N 122.146 0.3 1 582 94 94 TYR H H 9.191 0.020 1 583 94 94 TYR HA H 5.075 0.020 1 584 94 94 TYR HB2 H 2.340 0.020 2 585 94 94 TYR HB3 H 2.451 0.020 2 586 94 94 TYR HD1 H 6.720 0.020 1 587 94 94 TYR HD2 H 6.720 0.020 1 588 94 94 TYR HE1 H 6.506 0.020 1 589 94 94 TYR HE2 H 6.506 0.020 1 590 94 94 TYR N N 120.383 0.3 1 591 95 95 LYS H H 9.238 0.020 1 592 95 95 LYS HA H 5.066 0.020 1 593 95 95 LYS HB2 H 1.451 0.020 2 594 95 95 LYS HB3 H 1.648 0.020 2 595 95 95 LYS HG2 H 1.145 0.020 2 596 95 95 LYS HG3 H 1.311 0.020 2 597 95 95 LYS N N 120.013 0.3 1 598 96 96 MET H H 9.286 0.020 1 599 96 96 MET HA H 4.433 0.020 1 600 96 96 MET HB2 H 2.009 0.020 2 601 96 96 MET HB3 H 2.370 0.020 2 602 96 96 MET HG2 H 2.539 0.020 1 603 96 96 MET HG3 H 2.539 0.020 1 604 96 96 MET N N 126.199 0.3 1 605 97 97 THR HG2 H 1.416 0.020 1 606 98 98 SER H H 8.285 0.020 1 607 98 98 SER N N 109.439 0.3 1 608 99 99 ILE H H 8.504 0.020 1 609 99 99 ILE N N 125.843 0.3 1 610 100 100 ARG HG2 H 1.512 0.020 2 611 100 100 ARG HG3 H 1.635 0.020 2 612 100 100 ARG HD2 H 3.167 0.020 2 613 100 100 ARG HD3 H 3.226 0.020 2 614 100 100 ARG HE H 7.337 0.020 1 615 100 100 ARG NE N 82.841 0.3 1 616 102 102 VAL H H 7.581 0.020 1 617 102 102 VAL HA H 4.520 0.020 1 618 102 102 VAL HB H 2.068 0.020 1 619 102 102 VAL HG1 H 0.653 0.020 2 620 102 102 VAL HG2 H 0.819 0.020 2 621 102 102 VAL N N 113.004 0.3 1 622 103 103 LYS H H 8.813 0.020 1 623 103 103 LYS HA H 4.719 0.020 1 624 103 103 LYS HB2 H 1.717 0.020 2 625 103 103 LYS HB3 H 1.878 0.020 2 626 103 103 LYS HG2 H 1.536 0.020 2 627 103 103 LYS HG3 H 1.616 0.020 2 628 103 103 LYS N N 124.189 0.3 1 629 104 104 PRO HB2 H 1.738 0.020 1 630 105 105 THR H H 7.203 0.020 1 631 105 105 THR HA H 4.204 0.020 1 632 105 105 THR HB H 4.427 0.020 1 633 105 105 THR HG2 H 1.224 0.020 1 634 105 105 THR N N 105.061 0.3 1 635 106 106 ASP H H 7.906 0.020 1 636 106 106 ASP HA H 4.703 0.020 1 637 106 106 ASP HB2 H 2.724 0.020 2 638 106 106 ASP HB3 H 2.773 0.020 2 639 106 106 ASP N N 122.177 0.3 1 640 107 107 VAL H H 7.466 0.020 1 641 107 107 VAL HA H 3.938 0.020 1 642 107 107 VAL HB H 2.066 0.020 1 643 107 107 VAL HG1 H 0.882 0.020 1 644 107 107 VAL HG2 H 0.882 0.020 1 645 107 107 VAL N N 118.430 0.3 1 646 108 108 GLU H H 8.366 0.020 1 647 108 108 GLU HA H 4.233 0.020 1 648 108 108 GLU HB2 H 1.932 0.020 2 649 108 108 GLU HB3 H 1.979 0.020 2 650 108 108 GLU HG2 H 2.200 0.020 2 651 108 108 GLU HG3 H 2.241 0.020 2 652 108 108 GLU N N 123.651 0.3 1 653 109 109 VAL H H 7.910 0.020 1 654 109 109 VAL HA H 4.002 0.020 1 655 109 109 VAL HB H 2.072 0.020 1 656 109 109 VAL HG1 H 0.887 0.020 2 657 109 109 VAL HG2 H 0.906 0.020 2 658 109 109 VAL N N 119.874 0.3 1 659 110 110 LEU H H 8.047 0.020 1 660 110 110 LEU HA H 4.292 0.020 1 661 110 110 LEU HB2 H 1.548 0.020 2 662 110 110 LEU HB3 H 1.632 0.020 2 663 110 110 LEU HD1 H 0.809 0.020 1 664 110 110 LEU N N 124.528 0.3 1 665 111 111 ASP H H 8.184 0.020 1 666 111 111 ASP HA H 4.525 0.020 1 667 111 111 ASP HB2 H 2.617 0.020 2 668 111 111 ASP HB3 H 2.688 0.020 2 669 111 111 ASP N N 120.950 0.3 1 670 112 112 GLU H H 8.304 0.020 1 671 112 112 GLU HA H 4.219 0.020 1 672 112 112 GLU HB2 H 1.977 0.020 2 673 112 112 GLU HB3 H 2.059 0.020 2 674 112 112 GLU HG2 H 2.233 0.020 2 675 112 112 GLU HG3 H 2.296 0.020 2 676 112 112 GLU N N 120.731 0.3 1 677 113 113 GLN H H 8.245 0.020 1 678 113 113 GLN HA H 4.290 0.020 1 679 113 113 GLN HB2 H 2.007 0.020 2 680 113 113 GLN HB3 H 2.128 0.020 2 681 113 113 GLN HG2 H 2.342 0.020 1 682 113 113 GLN HG3 H 2.342 0.020 1 683 113 113 GLN HE21 H 7.546 0.020 1 684 113 113 GLN HE22 H 6.772 0.020 1 685 113 113 GLN N N 119.880 0.3 1 686 113 113 GLN NE2 N 112.289 0.3 1 687 114 114 LYS H H 8.084 0.020 1 688 114 114 LYS HA H 4.255 0.020 1 689 114 114 LYS HB2 H 1.789 0.020 2 690 114 114 LYS HB3 H 1.844 0.020 2 691 114 114 LYS HG2 H 1.458 0.020 2 692 114 114 LYS HG3 H 1.654 0.020 2 693 114 114 LYS N N 121.541 0.3 1 694 115 115 GLY H H 8.375 0.020 1 695 115 115 GLY HA2 H 3.976 0.020 1 696 115 115 GLY HA3 H 3.976 0.020 1 697 115 115 GLY N N 109.839 0.3 1 698 116 116 LYS H H 8.135 0.020 1 699 116 116 LYS HA H 4.349 0.020 1 700 116 116 LYS HB2 H 1.742 0.020 2 701 116 116 LYS HB3 H 1.907 0.020 2 702 116 116 LYS HG2 H 1.376 0.020 2 703 116 116 LYS HG3 H 1.445 0.020 2 704 116 116 LYS HD2 H 1.720 0.020 1 705 116 116 LYS HD3 H 1.720 0.020 1 706 116 116 LYS N N 119.771 0.3 1 707 117 117 ASP H H 8.023 0.020 1 708 117 117 ASP HA H 4.398 0.020 1 709 117 117 ASP HB2 H 2.551 0.020 2 710 117 117 ASP HB3 H 2.871 0.020 2 711 117 117 ASP N N 120.277 0.3 1 712 118 118 LYS H H 8.829 0.020 1 713 118 118 LYS HA H 4.717 0.020 1 714 118 118 LYS HB2 H 1.743 0.020 2 715 118 118 LYS HB3 H 1.833 0.020 2 716 118 118 LYS HD2 H 2.305 0.020 1 717 118 118 LYS HD3 H 2.305 0.020 1 718 118 118 LYS N N 121.803 0.3 1 719 119 119 GLN H H 8.920 0.020 1 720 119 119 GLN HA H 5.397 0.020 1 721 119 119 GLN HB2 H 2.011 0.020 1 722 119 119 GLN HB3 H 2.011 0.020 1 723 119 119 GLN HG3 H 2.391 0.020 1 724 119 119 GLN HE21 H 7.366 0.020 1 725 119 119 GLN HE22 H 6.579 0.020 1 726 119 119 GLN N N 117.515 0.3 1 727 119 119 GLN NE2 N 110.957 0.3 1 728 120 120 LEU H H 8.915 0.020 1 729 120 120 LEU HA H 4.941 0.020 1 730 120 120 LEU HB2 H 0.745 0.020 1 731 120 120 LEU HB3 H 0.745 0.020 1 732 120 120 LEU HD1 H 0.090 0.020 2 733 120 120 LEU HD2 H 0.225 0.020 2 734 120 120 LEU N N 124.899 0.3 1 735 121 121 THR H H 9.310 0.020 1 736 121 121 THR HA H 4.754 0.020 1 737 121 121 THR HB H 4.003 0.020 1 738 121 121 THR HG2 H 1.052 0.020 1 739 121 121 THR N N 123.105 0.3 1 740 122 122 LEU H H 9.406 0.020 1 741 122 122 LEU HA H 5.153 0.020 1 742 122 122 LEU HB3 H 1.558 0.020 1 743 122 122 LEU HD1 H 0.336 0.020 2 744 122 122 LEU HD2 H 0.405 0.020 2 745 122 122 LEU N N 128.011 0.3 1 746 123 123 ILE H H 9.183 0.020 1 747 123 123 ILE HA H 5.236 0.020 1 748 123 123 ILE HB H 1.528 0.020 1 749 123 123 ILE HG2 H 0.812 0.020 1 750 123 123 ILE HD1 H 0.747 0.020 1 751 123 123 ILE N N 123.299 0.3 1 752 124 124 THR H H 9.482 0.020 1 753 124 124 THR HA H 5.221 0.020 1 754 124 124 THR HB H 4.163 0.020 1 755 124 124 THR HG2 H 1.169 0.020 1 756 124 124 THR N N 118.114 0.3 1 757 125 125 CYS H H 7.999 0.020 1 758 125 125 CYS HA H 4.950 0.020 1 759 125 125 CYS HB2 H 1.201 0.020 2 760 125 125 CYS HB3 H 1.362 0.020 2 761 125 125 CYS N N 119.803 0.3 1 762 126 126 ASP H H 8.778 0.020 1 763 126 126 ASP HA H 5.076 0.020 1 764 126 126 ASP HB2 H 2.699 0.020 1 765 126 126 ASP HB3 H 2.699 0.020 1 766 126 126 ASP N N 121.614 0.3 1 767 127 127 ASP H H 9.346 0.020 1 768 127 127 ASP HA H 4.451 0.020 1 769 127 127 ASP HB2 H 2.757 0.020 2 770 127 127 ASP HB3 H 3.077 0.020 2 771 127 127 ASP N N 121.082 0.3 1 772 128 128 TYR H H 8.772 0.020 1 773 128 128 TYR HA H 3.878 0.020 1 774 128 128 TYR HB2 H 1.688 0.020 2 775 128 128 TYR HB3 H 2.214 0.020 2 776 128 128 TYR HD1 H 5.502 0.020 1 777 128 128 TYR HD2 H 5.502 0.020 1 778 128 128 TYR HE1 H 6.214 0.020 1 779 128 128 TYR HE2 H 6.214 0.020 1 780 128 128 TYR N N 124.718 0.3 1 781 129 129 ASN H H 8.064 0.020 1 782 129 129 ASN HA H 4.607 0.020 1 783 129 129 ASN HB2 H 2.463 0.020 2 784 129 129 ASN HB3 H 3.118 0.020 2 785 129 129 ASN HD21 H 7.759 0.020 1 786 129 129 ASN HD22 H 6.790 0.020 1 787 129 129 ASN N N 128.359 0.3 1 788 129 129 ASN ND2 N 113.182 0.3 1 789 130 130 GLU H H 8.800 0.020 1 790 130 130 GLU HA H 3.793 0.020 1 791 130 130 GLU HB2 H 2.062 0.020 1 792 130 130 GLU HB3 H 2.062 0.020 1 793 130 130 GLU HG2 H 2.357 0.020 1 794 130 130 GLU HG3 H 2.357 0.020 1 795 130 130 GLU N N 123.677 0.3 1 796 131 131 LYS H H 8.159 0.020 1 797 131 131 LYS HA H 4.132 0.020 1 798 131 131 LYS HB2 H 1.857 0.020 2 799 131 131 LYS HB3 H 1.952 0.020 2 800 131 131 LYS HG2 H 1.397 0.020 2 801 131 131 LYS HG3 H 1.495 0.020 2 802 131 131 LYS HD2 H 1.667 0.020 1 803 131 131 LYS HD3 H 1.667 0.020 1 804 131 131 LYS N N 118.212 0.3 1 805 132 132 THR H H 7.111 0.020 1 806 132 132 THR HA H 4.254 0.020 1 807 132 132 THR HB H 4.187 0.020 1 808 132 132 THR HG2 H 1.026 0.020 1 809 132 132 THR N N 106.435 0.3 1 810 133 133 GLY H H 8.300 0.020 1 811 133 133 GLY HA2 H 3.490 0.020 2 812 133 133 GLY HA3 H 3.851 0.020 2 813 133 133 GLY N N 112.088 0.3 1 814 134 134 VAL H H 6.676 0.020 1 815 134 134 VAL HA H 4.290 0.020 1 816 134 134 VAL HB H 1.862 0.020 1 817 134 134 VAL HG1 H 0.702 0.020 2 818 134 134 VAL HG2 H 0.765 0.020 2 819 134 134 VAL N N 115.595 0.3 1 820 135 135 TRP H H 8.488 0.020 1 821 135 135 TRP HA H 4.443 0.020 1 822 135 135 TRP HB2 H 3.064 0.020 2 823 135 135 TRP HB3 H 3.145 0.020 2 824 135 135 TRP HD1 H 7.510 0.020 1 825 135 135 TRP HE1 H 10.351 0.020 1 826 135 135 TRP HE3 H 7.247 0.020 1 827 135 135 TRP HZ2 H 6.576 0.020 1 828 135 135 TRP HZ3 H 7.122 0.020 1 829 135 135 TRP N N 124.931 0.3 1 830 135 135 TRP NE1 N 130.528 0.3 1 831 136 136 GLU H H 8.713 0.020 1 832 136 136 GLU HA H 4.177 0.020 1 833 136 136 GLU HB2 H 2.232 0.020 1 834 136 136 GLU N N 124.263 0.3 1 835 137 137 LYS H H 8.257 0.020 1 836 137 137 LYS HA H 4.714 0.020 1 837 137 137 LYS HB2 H 1.709 0.020 1 838 137 137 LYS HB3 H 1.709 0.020 1 839 137 137 LYS HG2 H 1.457 0.020 1 840 137 137 LYS HG3 H 1.457 0.020 1 841 137 137 LYS N N 119.167 0.3 1 842 138 138 ARG H H 8.137 0.020 1 843 138 138 ARG HA H 5.720 0.020 1 844 138 138 ARG HB2 H 1.706 0.020 1 845 138 138 ARG HB3 H 1.706 0.020 1 846 138 138 ARG HD2 H 3.138 0.020 2 847 138 138 ARG HD3 H 3.570 0.020 2 848 138 138 ARG HE H 7.231 0.020 1 849 138 138 ARG N N 124.871 0.3 1 850 138 138 ARG NE N 84.295 0.3 1 851 139 139 LYS H H 8.067 0.020 1 852 139 139 LYS HA H 4.793 0.020 1 853 139 139 LYS HB2 H 1.767 0.020 2 854 139 139 LYS HB3 H 2.039 0.020 2 855 139 139 LYS N N 120.568 0.3 1 856 140 140 ILE H H 9.048 0.020 1 857 140 140 ILE HA H 5.208 0.020 1 858 140 140 ILE HB H 1.549 0.020 1 859 140 140 ILE HG2 H 0.725 0.020 1 860 140 140 ILE N N 116.913 0.3 1 861 141 141 PHE H H 9.075 0.020 1 862 141 141 PHE HA H 5.053 0.020 1 863 141 141 PHE HB3 H 3.062 0.020 1 864 141 141 PHE HD1 H 7.210 0.020 1 865 141 141 PHE HD2 H 7.210 0.020 1 866 141 141 PHE N N 123.473 0.3 1 867 142 142 VAL HA H 4.852 0.020 1 868 142 142 VAL HB H 1.855 0.020 1 869 142 142 VAL HG1 H 0.751 0.020 2 870 142 142 VAL HG2 H 0.860 0.020 2 871 143 143 ALA H H 9.509 0.020 1 872 143 143 ALA HA H 5.371 0.020 1 873 143 143 ALA N N 133.374 0.3 1 874 144 144 THR H H 8.707 0.020 1 875 144 144 THR HA H 5.111 0.020 1 876 144 144 THR HB H 4.130 0.020 1 877 144 144 THR HG2 H 1.304 0.020 1 878 144 144 THR N N 115.292 0.3 1 879 145 145 GLU H H 8.918 0.020 1 880 145 145 GLU HA H 3.925 0.020 1 881 145 145 GLU HB2 H 1.802 0.020 2 882 145 145 GLU HB3 H 1.878 0.020 2 883 145 145 GLU HG2 H 2.065 0.020 1 884 145 145 GLU HG3 H 2.065 0.020 1 885 145 145 GLU N N 127.175 0.3 1 886 146 146 VAL H H 8.452 0.020 1 887 146 146 VAL HA H 4.119 0.020 1 888 146 146 VAL HB H 1.810 0.020 1 889 146 146 VAL HG1 H 0.798 0.020 2 890 146 146 VAL HG2 H 0.877 0.020 2 891 146 146 VAL N N 126.990 0.3 1 892 147 147 LYS H H 8.520 0.020 1 893 147 147 LYS HA H 4.418 0.020 1 894 147 147 LYS HB2 H 1.758 0.020 2 895 147 147 LYS HB3 H 1.819 0.020 2 896 147 147 LYS HG2 H 1.461 0.020 1 897 147 147 LYS HG3 H 1.461 0.020 1 898 147 147 LYS HD2 H 1.681 0.020 1 899 147 147 LYS HD3 H 1.681 0.020 1 900 147 147 LYS N N 127.100 0.3 1 901 148 148 THR H H 8.629 0.020 1 902 148 148 THR N N 111.625 0.3 1 903 149 149 ARG H H 8.425 0.020 1 904 149 149 ARG HA H 4.483 0.020 1 905 149 149 ARG N N 122.847 0.3 1 906 150 150 GLU H H 8.558 0.020 1 907 150 150 GLU N N 122.546 0.3 1 908 151 151 SER H H 8.397 0.020 1 909 151 151 SER HA H 4.376 0.020 1 910 151 151 SER N N 116.335 0.3 1 911 152 152 GLY H H 8.411 0.020 1 912 152 152 GLY N N 110.851 0.3 1 913 153 153 SER H H 8.160 0.020 1 914 153 153 SER HA H 4.482 0.020 1 915 153 153 SER HB2 H 3.851 0.020 1 916 153 153 SER HB3 H 3.851 0.020 1 917 153 153 SER N N 115.684 0.3 1 918 154 154 ILE H H 8.176 0.020 1 919 154 154 ILE HA H 4.150 0.020 1 920 154 154 ILE HB H 1.835 0.020 1 921 154 154 ILE HG12 H 1.158 0.020 2 922 154 154 ILE HG13 H 1.418 0.020 2 923 154 154 ILE HG2 H 0.820 0.020 1 924 154 154 ILE N N 122.590 0.3 1 925 155 155 GLU H H 8.352 0.020 1 926 155 155 GLU N N 124.540 0.3 1 927 156 156 PHE H H 8.250 0.020 1 928 156 156 PHE HA H 4.483 0.020 1 929 156 156 PHE HB2 H 3.851 0.020 1 930 156 156 PHE HB3 H 3.851 0.020 1 931 156 156 PHE N N 120.988 0.3 1 stop_ save_