data_16270 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF THE S. AUREUS SORTASE A-SUBSTRATE COMPLEX ; _BMRB_accession_number 16270 _BMRB_flat_file_name bmr16270.str _Entry_type new _Submission_date 2009-05-01 _Accession_date 2009-05-01 _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 Suree Nuttee . . 2 Liew Chu Kong . 3 Villareal Valerie A. . 4 Thieu William . . 5 Fadeev Evgeny A. . 6 Clemens Jeremy J. . 7 Jung Michael E. . 8 Clubb Robert T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 859 "13C chemical shifts" 636 "15N chemical shifts" 157 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-01-05 update BMRB 'correct chemical shift' 2009-09-09 update BMRB 'complete entry citation' 2009-07-16 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'The structure of the Staphylococcus aureus sortase-substrate complex reveals how the universally conserved LPXTG sorting signal is recognized' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19592495 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Suree Nuttee . . 2 Liew Chu Kong . 3 Villareal Valerie A. . 4 Thieu William . . 5 Fadeev Evgeny A. . 6 Clemens Jeremy J. . 7 Jung Michael E. . 8 Clubb Robert T. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 284 _Journal_issue 36 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 24465 _Page_last 24477 _Year 2009 _Details . loop_ _Keyword sortase 'Cell Wall' NMR complex enzyme stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Sortase A-substrate complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Sortase A' $Sortase_A Cbz-LPAT* $Cbz-LPAT Calcium $CA 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_Sortase_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sortase_A _Molecular_mass 16753.145 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; MQAKPQIPKDKSKVAGYIEI PDADIKEPVYPGPATPEQLN RGVSFAEENESLDDQNISIA GHTFIDRPNYQFTNLKAAKK GSMVYFKVGNETRKYKMTSI RDVKPTDVGVLDEQKGKDKQ LTLITCDDYNEKTGVWEKRK IFVATEVK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 ALA 4 LYS 5 PRO 6 GLN 7 ILE 8 PRO 9 LYS 10 ASP 11 LYS 12 SER 13 LYS 14 VAL 15 ALA 16 GLY 17 TYR 18 ILE 19 GLU 20 ILE 21 PRO 22 ASP 23 ALA 24 ASP 25 ILE 26 LYS 27 GLU 28 PRO 29 VAL 30 TYR 31 PRO 32 GLY 33 PRO 34 ALA 35 THR 36 PRO 37 GLU 38 GLN 39 LEU 40 ASN 41 ARG 42 GLY 43 VAL 44 SER 45 PHE 46 ALA 47 GLU 48 GLU 49 ASN 50 GLU 51 SER 52 LEU 53 ASP 54 ASP 55 GLN 56 ASN 57 ILE 58 SER 59 ILE 60 ALA 61 GLY 62 HIS 63 THR 64 PHE 65 ILE 66 ASP 67 ARG 68 PRO 69 ASN 70 TYR 71 GLN 72 PHE 73 THR 74 ASN 75 LEU 76 LYS 77 ALA 78 ALA 79 LYS 80 LYS 81 GLY 82 SER 83 MET 84 VAL 85 TYR 86 PHE 87 LYS 88 VAL 89 GLY 90 ASN 91 GLU 92 THR 93 ARG 94 LYS 95 TYR 96 LYS 97 MET 98 THR 99 SER 100 ILE 101 ARG 102 ASP 103 VAL 104 LYS 105 PRO 106 THR 107 ASP 108 VAL 109 GLY 110 VAL 111 LEU 112 ASP 113 GLU 114 GLN 115 LYS 116 GLY 117 LYS 118 ASP 119 LYS 120 GLN 121 LEU 122 THR 123 LEU 124 ILE 125 THR 126 CYS 127 ASP 128 ASP 129 TYR 130 ASN 131 GLU 132 LYS 133 THR 134 GLY 135 VAL 136 TRP 137 GLU 138 LYS 139 ARG 140 LYS 141 ILE 142 PHE 143 VAL 144 ALA 145 THR 146 GLU 147 VAL 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-29 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 19624 circular_sortase_A 99.32 156 99.32 99.32 2.58e-101 BMRB 19826 sortase_A 100.00 148 99.32 99.32 3.25e-102 PDB 1IJA "Structure Of Sortase" 100.00 148 100.00 100.00 2.87e-103 PDB 1T2O "Crystal Structure Of Se-Srta, C184-Ala" 98.65 146 97.95 97.95 4.54e-98 PDB 1T2P "Crystal Structure Of Sortase A From Staphylococcus Aureus" 98.65 146 100.00 100.00 1.43e-101 PDB 1T2W "Crystal Structure Of Sortase A In Complex With A Lpetg Peptide" 97.97 145 99.31 99.31 1.50e-99 PDB 2KID "Solution Structure Of The S. Aureus Sortase A-Substrate Complex" 100.00 148 100.00 100.00 2.87e-103 PDB 2MLM "Solution Structure Of Sortase A From S. Aureus In Complex With Benzo[d]isothiazol-3-one Based Inhibitor" 100.00 148 99.32 99.32 3.25e-102 DBJ BAB43619 "sortase [Staphylococcus aureus subsp. aureus N315]" 99.32 206 99.32 99.32 7.41e-101 DBJ BAB58690 "sortase [Staphylococcus aureus subsp. aureus Mu50]" 99.32 206 99.32 99.32 7.41e-101 DBJ BAB96313 "sortase [Staphylococcus aureus subsp. aureus MW2]" 99.32 206 99.32 99.32 4.69e-101 DBJ BAF68698 "sortase A, peptide LPXTG peptidoglycan transferase [Staphylococcus aureus subsp. aureus str. Newman]" 99.32 206 100.00 100.00 4.02e-102 DBJ BAF79395 "sortase [Staphylococcus aureus subsp. aureus Mu3]" 99.32 206 99.32 99.32 7.41e-101 EMBL CAG41587 "sortase A [Staphylococcus aureus subsp. aureus MRSA252]" 99.32 206 99.32 99.32 7.41e-101 EMBL CAG44229 "sortase A [Staphylococcus aureus subsp. aureus MSSA476]" 99.32 206 99.32 99.32 4.69e-101 EMBL CAI82090 "sortase [Staphylococcus aureus RF122]" 99.32 206 97.28 97.28 1.51e-98 EMBL CAQ50958 "sortase [Staphylococcus aureus subsp. aureus ST398]" 99.32 206 98.64 98.64 4.64e-100 EMBL CBI50513 "sortase A [Staphylococcus aureus subsp. aureus TW20]" 99.32 206 100.00 100.00 4.02e-102 GB AAD48437 "sortase [Staphylococcus aureus]" 99.32 206 100.00 100.00 4.02e-102 GB AAW37316 "sortase [Staphylococcus aureus subsp. aureus COL]" 99.32 206 100.00 100.00 4.02e-102 GB ABD22861 "sortase [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 99.32 206 100.00 100.00 4.02e-102 GB ABD31836 "sortase, putative [Staphylococcus aureus subsp. aureus NCTC 8325]" 99.32 206 100.00 100.00 4.02e-102 GB ABQ50328 "sortase family protein [Staphylococcus aureus subsp. aureus JH9]" 99.32 206 99.32 99.32 7.41e-101 REF WP_000759357 "sortase A [Staphylococcus aureus]" 99.32 206 98.64 98.64 4.49e-100 REF WP_000759358 "sortase A [Staphylococcus aureus]" 99.32 206 97.96 98.64 5.89e-100 REF WP_000759359 "MULTISPECIES: sortase A [Bacteria]" 99.32 206 99.32 99.32 4.69e-101 REF WP_000759360 "sortase A [Staphylococcus aureus]" 99.32 206 98.64 98.64 4.30e-100 REF WP_000759361 "sortase A [Staphylococcus aureus]" 99.32 206 100.00 100.00 4.02e-102 stop_ save_ save_Cbz-LPAT _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Cbz-LPAT _Molecular_mass 1298.356 _Mol_thiol_state 'not present' _Details . _Residue_count 5 _Mol_residue_sequence XLPAX loop_ _Residue_seq_code _Residue_label 1 PHQ 2 LEU 3 PRO 4 ALA 5 B27 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PHQ _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'FORMIC ACID BENZYL ESTER' _BMRB_code . _PDB_code PHQ _Standard_residue_derivative . _Molecular_mass 136.148 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 18 20:18:26 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? H11 H11 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H41 H41 H . 0 . ? H51 H51 H . 0 . ? H61 H61 H . 0 . ? H71 H71 H . 0 . ? H81 H81 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C1 O1 ? ? SING C1 O2 ? ? SING C1 H11 ? ? SING O2 C2 ? ? SING C2 C3 ? ? SING C2 H21 ? ? SING C2 H22 ? ? DOUB C3 C4 ? ? SING C3 C8 ? ? SING C4 C5 ? ? SING C4 H41 ? ? DOUB C5 C6 ? ? SING C5 H51 ? ? SING C6 C7 ? ? SING C6 H61 ? ? DOUB C7 C8 ? ? SING C7 H71 ? ? SING C8 H81 ? ? stop_ save_ save_chem_comp_B27 _Saveframe_category polymer_residue _Mol_type 'DNA linking' _Name_common '(2R,3S) 3-amino-4-mercapto-2-butanol' _BMRB_code . _PDB_code B27 _Standard_residue_derivative . _Molecular_mass 1017.002 _Mol_paramagnetic no _Details . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Nov 18 18:34:14 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide 'Sortase A' 126 CYS SG Cbz-LPAT* 4 B27 SG stop_ loop_ _Deleted_atom_mol_system_component_name _Deleted_atom_residue_seq_code _Deleted_atom_residue_label _Deleted_atom_name 'Sortase A' 126 CYS HG Cbz-LPAT* 4 B27 HG 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 $Sortase_A Firmicutes 1280 Bacteria . . . SrtA $Cbz-LPAT . . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $Sortase_A 'recombinant technology' . . . BL21(DE3) Plasmid PET9A $Cbz-LPAT 'chemical synthesis' . . . . plasmid . 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 $Sortase_A 1 mM '[U-100% 13C; U-100% 15N]' $Cbz-LPAT 1 mM 'natural abundance' TRIS 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'Calcium Chloride' 20 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sortase_A 1 mM '[U-100% 15N]' $Cbz-LPAT 1 mM 'natural abundance' TRIS 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'Calcium Chloride' 20 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % '[U-100% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sortase_A 1 mM '[U-100% 13C; U-100% 15N]' $Cbz-LPAT 1 mM 'natural abundance' TRIS 50 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'Calcium Chloride' 20 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'peak picking' 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 'data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_Atnos_Candid _Saveframe_category software _Name Atnos/Candid _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_HNHA_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_3 save_ save_3D_HNHB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 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' 0.15 . M pH 6.0 . pH pressure 1 . atm temperature 302 . 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 H 1 'methyl protons' ppm 0 external indirect . . . 1 DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0 external 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D HNHA' '3D HNHB' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name '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 MET HE H 2.09 0.00 1 2 1 1 MET CE C 17.02 0.00 1 3 2 2 GLN HA H 4.38 0.00 1 4 2 2 GLN HB2 H 2.06 0.00 1 5 2 2 GLN HB3 H 1.99 0.00 1 6 2 2 GLN HG2 H 2.36 0.00 1 7 2 2 GLN HG3 H 2.00 0.00 1 8 2 2 GLN C C 175.24 0.00 1 9 2 2 GLN CA C 55.99 0.00 1 10 2 2 GLN CB C 29.88 0.00 1 11 2 2 GLN CG C 33.88 0.00 1 12 3 3 ALA H H 8.47 0.00 1 13 3 3 ALA HA H 4.32 0.00 1 14 3 3 ALA HB H 1.37 0.00 1 15 3 3 ALA CA C 52.30 0.00 1 16 3 3 ALA CB C 19.72 0.00 1 17 3 3 ALA N N 127.13 0.00 1 18 4 4 LYS H H 8.27 0.00 1 19 4 4 LYS HA H 4.60 0.00 1 20 4 4 LYS HB2 H 1.85 0.00 1 21 4 4 LYS HB3 H 1.68 0.00 1 22 4 4 LYS HD2 H 1.64 0.00 2 23 4 4 LYS HD3 H 1.64 0.00 2 24 4 4 LYS HG2 H 1.33 0.00 2 25 4 4 LYS HG3 H 1.33 0.00 2 26 4 4 LYS CA C 54.38 0.00 1 27 4 4 LYS CB C 32.64 0.00 1 28 4 4 LYS CD C 29.41 0.00 1 29 4 4 LYS CE C 41.96 0.00 1 30 4 4 LYS CG C 24.25 0.00 1 31 4 4 LYS N N 122.64 0.00 1 32 5 5 PRO HA H 4.44 0.00 1 33 5 5 PRO HB2 H 2.12 0.00 1 34 5 5 PRO HB3 H 1.71 0.00 1 35 5 5 PRO HD2 H 3.82 0.00 1 36 5 5 PRO HD3 H 3.62 0.00 1 37 5 5 PRO HG2 H 1.96 0.00 1 38 5 5 PRO HG3 H 1.88 0.00 1 39 5 5 PRO C C 175.75 0.00 1 40 5 5 PRO CA C 63.29 0.00 1 41 5 5 PRO CB C 32.35 0.00 1 42 5 5 PRO CD C 51.02 0.00 1 43 5 5 PRO CG C 27.87 0.00 1 44 6 6 GLN H H 8.24 0.00 1 45 6 6 GLN HA H 4.58 0.00 1 46 6 6 GLN HB2 H 2.03 0.00 1 47 6 6 GLN HB3 H 1.80 0.00 1 48 6 6 GLN HE21 H 7.45 0.00 1 49 6 6 GLN HE22 H 6.88 0.00 1 50 6 6 GLN HG2 H 2.35 0.00 1 51 6 6 GLN HG3 H 2.30 0.00 1 52 6 6 GLN C C 175.53 0.00 1 53 6 6 GLN CA C 54.25 0.00 1 54 6 6 GLN CB C 32.61 0.00 1 55 6 6 GLN CG C 33.84 0.00 1 56 6 6 GLN N N 118.67 0.00 1 57 6 6 GLN NE2 N 112.21 0.00 1 58 7 7 ILE H H 8.54 0.00 1 59 7 7 ILE HA H 4.25 0.00 1 60 7 7 ILE HB H 1.72 0.00 1 61 7 7 ILE HD1 H 0.09 0.00 1 62 7 7 ILE HG12 H 1.62 0.00 1 63 7 7 ILE HG13 H 0.63 0.00 1 64 7 7 ILE HG2 H 1.07 0.00 1 65 7 7 ILE CA C 60.59 0.00 1 66 7 7 ILE CB C 39.15 0.00 1 67 7 7 ILE CD1 C 12.43 0.00 1 68 7 7 ILE CG1 C 29.36 0.00 1 69 7 7 ILE CG2 C 17.08 0.00 1 70 7 7 ILE N N 125.51 0.00 1 71 8 8 PRO HA H 4.38 0.00 1 72 8 8 PRO HB2 H 2.48 0.00 1 73 8 8 PRO HB3 H 2.14 0.00 1 74 8 8 PRO HD2 H 4.21 0.00 1 75 8 8 PRO HD3 H 3.59 0.00 1 76 8 8 PRO HG2 H 1.98 0.00 1 77 8 8 PRO HG3 H 1.98 0.00 1 78 8 8 PRO C C 176.97 0.00 1 79 8 8 PRO CA C 63.49 0.00 1 80 8 8 PRO CB C 33.13 0.00 1 81 8 8 PRO CD C 52.03 0.00 1 82 8 8 PRO CG C 27.52 0.00 1 83 9 9 LYS H H 8.19 0.00 1 84 9 9 LYS HA H 4.26 0.00 1 85 9 9 LYS HB2 H 1.89 0.00 1 86 9 9 LYS HB3 H 1.78 0.00 1 87 9 9 LYS HG2 H 1.59 0.00 1 88 9 9 LYS HG3 H 1.55 0.00 1 89 9 9 LYS C C 177.25 0.00 1 90 9 9 LYS CA C 56.90 0.00 1 91 9 9 LYS CB C 32.79 0.00 1 92 9 9 LYS CD C 29.48 0.00 1 93 9 9 LYS CE C 43.22 0.00 1 94 9 9 LYS CG C 25.46 0.00 1 95 9 9 LYS N N 119.99 0.00 1 96 10 10 ASP H H 7.37 0.00 1 97 10 10 ASP HA H 4.62 0.00 1 98 10 10 ASP HB2 H 2.81 0.00 1 99 10 10 ASP HB3 H 2.61 0.00 1 100 10 10 ASP C C 174.10 0.00 1 101 10 10 ASP CA C 53.80 0.00 1 102 10 10 ASP CB C 40.78 0.00 1 103 10 10 ASP N N 119.10 0.00 1 104 11 11 LYS H H 8.44 0.00 1 105 11 11 LYS HA H 3.90 0.00 1 106 11 11 LYS HB2 H 2.11 0.00 1 107 11 11 LYS HB3 H 1.79 0.00 1 108 11 11 LYS HD2 H 1.66 0.00 1 109 11 11 LYS HD3 H 1.60 0.00 1 110 11 11 LYS HE2 H 3.16 0.00 2 111 11 11 LYS HE3 H 3.16 0.00 2 112 11 11 LYS HG2 H 1.67 0.00 1 113 11 11 LYS HG3 H 1.53 0.00 1 114 11 11 LYS C C 175.77 0.00 1 115 11 11 LYS CA C 58.48 0.00 1 116 11 11 LYS CB C 32.04 0.00 1 117 11 11 LYS CD C 29.10 0.00 1 118 11 11 LYS CE C 42.72 0.00 1 119 11 11 LYS CG C 26.14 0.00 1 120 11 11 LYS N N 124.48 0.00 1 121 12 12 SER H H 8.69 0.00 1 122 12 12 SER HA H 4.32 0.00 1 123 12 12 SER HB2 H 4.11 0.00 1 124 12 12 SER HB3 H 3.78 0.00 1 125 12 12 SER C C 176.60 0.00 1 126 12 12 SER CA C 59.02 0.00 1 127 12 12 SER CB C 65.03 0.00 1 128 12 12 SER N N 111.50 0.00 1 129 13 13 LYS H H 7.64 0.00 1 130 13 13 LYS HA H 4.50 0.00 1 131 13 13 LYS HB2 H 1.82 0.00 1 132 13 13 LYS HB3 H 1.93 0.00 1 133 13 13 LYS HD2 H 1.44 0.00 2 134 13 13 LYS HD3 H 1.44 0.00 2 135 13 13 LYS HE2 H 2.80 0.00 1 136 13 13 LYS HE3 H 2.67 0.00 1 137 13 13 LYS HG2 H 1.34 0.00 1 138 13 13 LYS HG3 H 1.38 0.00 1 139 13 13 LYS C C 174.05 0.00 1 140 13 13 LYS CA C 55.12 0.00 1 141 13 13 LYS CB C 33.96 0.00 1 142 13 13 LYS CD C 28.90 0.00 1 143 13 13 LYS CE C 41.86 0.00 1 144 13 13 LYS CG C 25.11 0.00 1 145 13 13 LYS N N 124.87 0.00 1 146 14 14 VAL H H 7.77 0.00 1 147 14 14 VAL HA H 2.86 0.00 1 148 14 14 VAL HB H 1.70 0.00 1 149 14 14 VAL HG1 H 0.50 0.00 1 150 14 14 VAL HG2 H 0.67 0.00 1 151 14 14 VAL C C 173.90 0.00 1 152 14 14 VAL CA C 64.30 0.00 1 153 14 14 VAL CB C 33.01 0.00 1 154 14 14 VAL CG1 C 22.52 0.00 1 155 14 14 VAL CG2 C 23.34 0.00 1 156 14 14 VAL N N 119.98 0.00 1 157 15 15 ALA H H 9.30 0.00 1 158 15 15 ALA HA H 4.39 0.00 1 159 15 15 ALA HB H 1.47 0.00 1 160 15 15 ALA C C 173.70 0.00 1 161 15 15 ALA CA C 52.30 0.00 1 162 15 15 ALA CB C 22.36 0.00 1 163 15 15 ALA N N 128.70 0.00 1 164 16 16 GLY H H 7.44 0.00 1 165 16 16 GLY HA2 H 4.14 0.00 1 166 16 16 GLY HA3 H 4.04 0.00 1 167 16 16 GLY C C 170.17 0.00 1 168 16 16 GLY CA C 45.79 0.00 1 169 16 16 GLY N N 104.83 0.00 1 170 17 17 TYR H H 8.92 0.00 1 171 17 17 TYR HA H 5.26 0.00 1 172 17 17 TYR HB2 H 2.80 0.00 1 173 17 17 TYR HB3 H 2.71 0.00 1 174 17 17 TYR HD1 H 6.85 0.00 3 175 17 17 TYR HE1 H 6.71 0.00 3 176 17 17 TYR C C 174.37 0.00 1 177 17 17 TYR CA C 57.82 0.00 1 178 17 17 TYR CB C 43.27 0.00 1 179 17 17 TYR CD1 C 133.14 0.00 3 180 17 17 TYR CE1 C 118.02 0.00 3 181 17 17 TYR N N 117.94 0.00 1 182 18 18 ILE H H 9.49 0.00 1 183 18 18 ILE HA H 5.59 0.00 1 184 18 18 ILE HB H 1.39 0.00 1 185 18 18 ILE HD1 H 0.52 0.00 1 186 18 18 ILE HG12 H 1.45 0.00 1 187 18 18 ILE HG13 H 0.88 0.00 1 188 18 18 ILE HG2 H 0.85 0.00 1 189 18 18 ILE C C 172.86 0.00 1 190 18 18 ILE CA C 58.15 0.00 1 191 18 18 ILE CB C 43.13 0.00 1 192 18 18 ILE CD1 C 15.57 0.00 1 193 18 18 ILE CG1 C 29.84 0.00 1 194 18 18 ILE CG2 C 16.87 0.00 1 195 18 18 ILE N N 123.64 0.00 1 196 19 19 GLU H H 9.32 0.00 1 197 19 19 GLU HA H 5.45 0.00 1 198 19 19 GLU HB2 H 2.13 0.00 2 199 19 19 GLU HB3 H 2.13 0.00 2 200 19 19 GLU HG2 H 2.31 0.00 1 201 19 19 GLU HG3 H 2.11 0.00 1 202 19 19 GLU C C 175.91 0.00 1 203 19 19 GLU CA C 54.53 0.00 1 204 19 19 GLU CB C 34.20 0.00 1 205 19 19 GLU CG C 36.87 0.00 1 206 19 19 GLU N N 126.81 0.00 1 207 20 20 ILE H H 8.85 0.00 1 208 20 20 ILE HA H 4.96 0.00 1 209 20 20 ILE HB H 1.86 0.00 1 210 20 20 ILE HD1 H 0.40 0.00 1 211 20 20 ILE HG12 H 1.43 0.00 1 212 20 20 ILE HG13 H 0.93 0.00 1 213 20 20 ILE HG2 H 0.72 0.00 1 214 20 20 ILE CA C 58.77 0.00 1 215 20 20 ILE CB C 40.00 0.00 1 216 20 20 ILE CD1 C 15.57 0.00 1 217 20 20 ILE CG1 C 28.28 0.00 1 218 20 20 ILE CG2 C 18.57 0.00 1 219 20 20 ILE N N 121.88 0.00 1 220 21 21 PRO HA H 4.57 0.00 1 221 21 21 PRO HB2 H 2.52 0.00 1 222 21 21 PRO HB3 H 2.19 0.00 1 223 21 21 PRO HD2 H 4.20 0.00 1 224 21 21 PRO HD3 H 3.58 0.00 1 225 21 21 PRO HG2 H 2.20 0.00 1 226 21 21 PRO HG3 H 2.34 0.00 1 227 21 21 PRO C C 180.26 0.00 1 228 21 21 PRO CA C 66.37 0.00 1 229 21 21 PRO CB C 32.34 0.00 1 230 21 21 PRO CD C 51.20 0.00 1 231 21 21 PRO CG C 27.52 0.00 1 232 22 22 ASP H H 9.80 0.00 1 233 22 22 ASP HA H 4.43 0.00 1 234 22 22 ASP HB2 H 2.74 0.00 1 235 22 22 ASP HB3 H 2.42 0.00 1 236 22 22 ASP C C 175.92 0.00 1 237 22 22 ASP CA C 57.17 0.00 1 238 22 22 ASP CB C 40.36 0.00 1 239 22 22 ASP N N 118.59 0.00 1 240 23 23 ALA H H 7.51 0.00 1 241 23 23 ALA HA H 4.51 0.00 1 242 23 23 ALA HB H 1.15 0.00 1 243 23 23 ALA C C 175.85 0.00 1 244 23 23 ALA CA C 50.43 0.00 1 245 23 23 ALA CB C 22.23 0.00 1 246 23 23 ALA N N 117.74 0.00 1 247 24 24 ASP H H 8.12 0.00 1 248 24 24 ASP HA H 4.31 0.00 1 249 24 24 ASP HB2 H 2.54 0.00 1 250 24 24 ASP HB3 H 3.06 0.00 1 251 24 24 ASP C C 174.61 0.00 1 252 24 24 ASP CA C 55.86 0.00 1 253 24 24 ASP CB C 40.23 0.00 1 254 24 24 ASP N N 119.45 0.00 1 255 25 25 ILE H H 7.07 0.00 1 256 25 25 ILE HA H 4.41 0.00 1 257 25 25 ILE HB H 1.42 0.00 1 258 25 25 ILE HD1 H 0.67 0.00 1 259 25 25 ILE HG12 H 1.71 0.00 1 260 25 25 ILE HG13 H 1.27 0.00 1 261 25 25 ILE HG2 H 0.91 0.00 1 262 25 25 ILE C C 176.54 0.00 1 263 25 25 ILE CA C 61.22 0.00 1 264 25 25 ILE CB C 41.10 0.00 1 265 25 25 ILE CD1 C 15.63 0.00 1 266 25 25 ILE CG1 C 28.40 0.00 1 267 25 25 ILE CG2 C 16.94 0.00 1 268 25 25 ILE N N 116.63 0.00 1 269 26 26 LYS H H 9.43 0.00 1 270 26 26 LYS HA H 5.07 0.00 1 271 26 26 LYS HB2 H 1.75 0.00 1 272 26 26 LYS HB3 H 1.89 0.00 1 273 26 26 LYS HD2 H 1.61 0.00 2 274 26 26 LYS HD3 H 1.61 0.00 2 275 26 26 LYS HE2 H 2.88 0.00 2 276 26 26 LYS HE3 H 2.88 0.00 2 277 26 26 LYS HG2 H 1.30 0.00 1 278 26 26 LYS HG3 H 1.30 0.00 1 279 26 26 LYS C C 175.01 0.00 1 280 26 26 LYS CA C 57.50 0.00 1 281 26 26 LYS CB C 33.88 0.00 1 282 26 26 LYS CD C 30.03 0.00 1 283 26 26 LYS CE C 42.13 0.00 1 284 26 26 LYS CG C 25.15 0.00 1 285 26 26 LYS N N 134.21 0.00 1 286 27 27 GLU H H 8.93 0.00 1 287 27 27 GLU HA H 5.23 0.00 1 288 27 27 GLU HB2 H 2.09 0.00 1 289 27 27 GLU HB3 H 1.39 0.00 1 290 27 27 GLU HG2 H 2.26 0.00 1 291 27 27 GLU HG3 H 1.92 0.00 1 292 27 27 GLU CA C 52.85 0.00 1 293 27 27 GLU CB C 34.61 0.00 1 294 27 27 GLU CG C 36.25 0.00 1 295 27 27 GLU N N 124.02 0.00 1 296 28 28 PRO HA H 4.29 0.00 1 297 28 28 PRO HB2 H 1.94 0.00 1 298 28 28 PRO HB3 H 1.53 0.00 1 299 28 28 PRO HD2 H 4.15 0.00 1 300 28 28 PRO HD3 H 3.90 0.00 1 301 28 28 PRO HG2 H 2.39 0.00 1 302 28 28 PRO HG3 H 2.22 0.00 1 303 28 28 PRO C C 174.59 0.00 1 304 28 28 PRO CA C 62.15 0.00 1 305 28 28 PRO CB C 33.07 0.00 1 306 28 28 PRO CD C 51.18 0.00 1 307 28 28 PRO CG C 27.36 0.00 1 308 29 29 VAL H H 8.28 0.00 1 309 29 29 VAL HA H 4.28 0.00 1 310 29 29 VAL HB H 1.16 0.00 1 311 29 29 VAL HG1 H -0.06 0.00 1 312 29 29 VAL HG2 H 0.52 0.00 1 313 29 29 VAL C C 174.93 0.00 1 314 29 29 VAL CA C 60.42 0.00 1 315 29 29 VAL CB C 33.99 0.00 1 316 29 29 VAL CG1 C 21.60 0.00 1 317 29 29 VAL CG2 C 21.66 0.00 1 318 29 29 VAL N N 120.69 0.00 1 319 30 30 TYR H H 9.32 0.00 1 320 30 30 TYR HA H 4.64 0.00 1 321 30 30 TYR HB2 H 2.93 0.00 1 322 30 30 TYR HB3 H 2.81 0.00 1 323 30 30 TYR HD1 H 6.84 0.00 3 324 30 30 TYR HE1 H 6.55 0.00 3 325 30 30 TYR CA C 57.90 0.00 1 326 30 30 TYR CB C 38.52 0.00 1 327 30 30 TYR CD1 C 133.19 0.00 3 328 30 30 TYR CE1 C 117.66 0.00 3 329 30 30 TYR N N 127.88 0.00 1 330 31 31 PRO HA H 4.50 0.00 1 331 31 31 PRO HB2 H 2.63 0.00 1 332 31 31 PRO HB3 H 1.81 0.00 1 333 31 31 PRO HD2 H 4.57 0.00 1 334 31 31 PRO HD3 H 3.74 0.00 1 335 31 31 PRO HG2 H 1.81 0.00 1 336 31 31 PRO HG3 H 2.56 0.00 1 337 31 31 PRO C C 174.47 0.00 1 338 31 31 PRO CA C 64.23 0.00 1 339 31 31 PRO CB C 34.09 0.00 1 340 31 31 PRO CD C 52.20 0.00 1 341 31 31 PRO CG C 30.46 0.00 1 342 32 32 GLY H H 8.77 0.00 1 343 32 32 GLY HA2 H 4.27 0.00 1 344 32 32 GLY HA3 H 3.39 0.00 1 345 32 32 GLY C C 172.72 0.00 1 346 32 32 GLY CA C 44.86 0.00 1 347 32 32 GLY N N 107.14 0.00 1 348 33 33 PRO HA H 4.21 0.00 1 349 33 33 PRO HB2 H 2.63 0.00 1 350 33 33 PRO HB3 H 2.24 0.00 1 351 33 33 PRO HD2 H 3.48 0.00 1 352 33 33 PRO HD3 H 3.69 0.00 1 353 33 33 PRO HG2 H 2.05 0.00 1 354 33 33 PRO HG3 H 1.98 0.00 1 355 33 33 PRO C C 176.03 0.00 1 356 33 33 PRO CA C 61.78 0.00 1 357 33 33 PRO CB C 35.60 0.00 1 358 33 33 PRO CD C 50.43 0.00 1 359 33 33 PRO CG C 24.41 0.00 1 360 34 34 ALA H H 7.96 0.00 1 361 34 34 ALA HA H 4.40 0.00 1 362 34 34 ALA HB H 1.13 0.00 1 363 34 34 ALA C C 176.52 0.00 1 364 34 34 ALA CA C 51.57 0.00 1 365 34 34 ALA CB C 18.45 0.00 1 366 34 34 ALA N N 125.12 0.00 1 367 35 35 THR H H 8.06 0.00 1 368 35 35 THR HA H 4.55 0.00 1 369 35 35 THR HB H 4.80 0.00 1 370 35 35 THR HG2 H 1.34 0.00 1 371 35 35 THR CA C 60.38 0.00 1 372 35 35 THR CB C 68.29 0.00 1 373 35 35 THR CG2 C 23.25 0.00 1 374 35 35 THR N N 112.34 0.00 1 375 36 36 PRO HA H 4.15 0.00 1 376 36 36 PRO HB2 H 2.46 0.00 1 377 36 36 PRO HB3 H 1.94 0.00 1 378 36 36 PRO HD3 H 3.93 0.00 1 379 36 36 PRO HG2 H 2.10 0.00 1 380 36 36 PRO HG3 H 2.28 0.00 1 381 36 36 PRO C C 178.69 0.00 1 382 36 36 PRO CA C 66.58 0.00 1 383 36 36 PRO CB C 31.91 0.00 1 384 36 36 PRO CD C 50.43 0.00 1 385 36 36 PRO CG C 28.40 0.00 1 386 37 37 GLU H H 8.34 0.00 1 387 37 37 GLU HA H 3.99 0.00 1 388 37 37 GLU HB2 H 1.90 0.00 1 389 37 37 GLU HB3 H 2.04 0.00 1 390 37 37 GLU HG2 H 2.34 0.00 1 391 37 37 GLU HG3 H 2.23 0.00 1 392 37 37 GLU C C 178.90 0.00 1 393 37 37 GLU CA C 60.30 0.00 1 394 37 37 GLU CB C 29.27 0.00 1 395 37 37 GLU CG C 37.24 0.00 1 396 37 37 GLU N N 115.04 0.00 1 397 38 38 GLN H H 7.68 0.00 1 398 38 38 GLN HA H 4.42 0.00 1 399 38 38 GLN HB2 H 2.20 0.00 2 400 38 38 GLN HB3 H 2.20 0.00 2 401 38 38 GLN HE21 H 8.05 0.00 1 402 38 38 GLN HE22 H 7.47 0.00 1 403 38 38 GLN HG2 H 2.96 0.00 1 404 38 38 GLN HG3 H 2.51 0.00 1 405 38 38 GLN C C 178.92 0.00 1 406 38 38 GLN CA C 58.15 0.00 1 407 38 38 GLN CB C 29.33 0.00 1 408 38 38 GLN CG C 32.39 0.00 1 409 38 38 GLN N N 123.23 0.00 1 410 38 38 GLN NE2 N 113.20 0.00 1 411 39 39 LEU H H 8.31 0.00 1 412 39 39 LEU HA H 4.68 0.00 1 413 39 39 LEU HB2 H 1.47 0.00 1 414 39 39 LEU HB3 H 0.95 0.00 1 415 39 39 LEU HD1 H 0.24 0.00 1 416 39 39 LEU HD2 H 0.54 0.00 1 417 39 39 LEU HG H 1.20 0.00 1 418 39 39 LEU C C 178.72 0.00 1 419 39 39 LEU CA C 56.25 0.00 1 420 39 39 LEU CB C 41.62 0.00 1 421 39 39 LEU CD1 C 27.52 0.00 1 422 39 39 LEU CD2 C 23.81 0.00 1 423 39 39 LEU CG C 27.36 0.00 1 424 39 39 LEU N N 118.22 0.00 1 425 40 40 ASN H H 7.40 0.00 1 426 40 40 ASN HA H 4.58 0.00 1 427 40 40 ASN HB2 H 2.80 0.00 1 428 40 40 ASN HB3 H 2.91 0.00 1 429 40 40 ASN HD21 H 6.89 0.00 1 430 40 40 ASN HD22 H 7.61 0.00 1 431 40 40 ASN C C 177.68 0.00 1 432 40 40 ASN CA C 54.99 0.00 1 433 40 40 ASN CB C 38.53 0.00 1 434 40 40 ASN N N 115.78 0.00 1 435 40 40 ASN ND2 N 112.94 0.00 1 436 41 41 ARG H H 7.80 0.00 1 437 41 41 ARG HA H 3.92 0.00 1 438 41 41 ARG HB2 H 1.44 0.00 1 439 41 41 ARG HB3 H 0.88 0.00 1 440 41 41 ARG HD2 H 2.75 0.00 1 441 41 41 ARG HD3 H 2.59 0.00 1 442 41 41 ARG HE H 7.14 0.00 1 443 41 41 ARG HG2 H 1.31 0.00 1 444 41 41 ARG HG3 H 0.82 0.00 1 445 41 41 ARG C C 176.82 0.00 1 446 41 41 ARG CA C 58.48 0.00 1 447 41 41 ARG CB C 29.65 0.00 1 448 41 41 ARG CD C 44.29 0.00 1 449 41 41 ARG CG C 27.41 0.00 1 450 41 41 ARG N N 121.49 0.00 1 451 41 41 ARG NE N 119.85 0.00 1 452 42 42 GLY H H 7.65 0.00 1 453 42 42 GLY HA2 H 4.12 0.00 1 454 42 42 GLY HA3 H 3.86 0.00 1 455 42 42 GLY C C 171.23 0.00 1 456 42 42 GLY CA C 46.77 0.00 1 457 42 42 GLY N N 106.01 0.00 1 458 43 43 VAL H H 8.43 0.00 1 459 43 43 VAL HA H 3.61 0.00 1 460 43 43 VAL HB H 1.85 0.00 1 461 43 43 VAL HG1 H 0.34 0.00 1 462 43 43 VAL HG2 H 0.15 0.00 1 463 43 43 VAL C C 175.31 0.00 1 464 43 43 VAL CA C 63.95 0.00 1 465 43 43 VAL CB C 30.64 0.00 1 466 43 43 VAL CG1 C 21.43 0.00 1 467 43 43 VAL CG2 C 22.72 0.00 1 468 43 43 VAL N N 117.66 0.00 1 469 44 44 SER H H 7.88 0.00 1 470 44 44 SER HA H 5.49 0.00 1 471 44 44 SER HB2 H 3.61 0.00 1 472 44 44 SER HB3 H 3.12 0.00 1 473 44 44 SER C C 173.83 0.00 1 474 44 44 SER CA C 57.99 0.00 1 475 44 44 SER CB C 68.70 0.00 1 476 44 44 SER N N 117.61 0.00 1 477 45 45 PHE H H 7.77 0.00 1 478 45 45 PHE HA H 4.86 0.00 1 479 45 45 PHE HB2 H 3.28 0.00 1 480 45 45 PHE HB3 H 2.89 0.00 1 481 45 45 PHE HD1 H 7.36 0.00 3 482 45 45 PHE HE1 H 6.86 0.00 3 483 45 45 PHE C C 175.38 0.00 1 484 45 45 PHE CA C 59.35 0.00 1 485 45 45 PHE CB C 38.76 0.00 1 486 45 45 PHE CD1 C 132.64 0.00 3 487 45 45 PHE CE1 C 130.35 0.00 3 488 45 45 PHE N N 120.97 0.00 1 489 46 46 ALA H H 7.99 0.00 1 490 46 46 ALA HA H 3.90 0.00 1 491 46 46 ALA HB H 1.24 0.00 1 492 46 46 ALA C C 179.96 0.00 1 493 46 46 ALA CA C 55.98 0.00 1 494 46 46 ALA CB C 19.15 0.00 1 495 46 46 ALA N N 120.60 0.00 1 496 47 47 GLU H H 8.94 0.00 1 497 47 47 GLU HA H 4.85 0.00 1 498 47 47 GLU HB2 H 2.40 0.00 1 499 47 47 GLU HB3 H 1.92 0.00 1 500 47 47 GLU HG2 H 2.31 0.00 1 501 47 47 GLU HG3 H 2.15 0.00 1 502 47 47 GLU C C 176.61 0.00 1 503 47 47 GLU CA C 54.98 0.00 1 504 47 47 GLU CB C 34.75 0.00 1 505 47 47 GLU CG C 38.24 0.00 1 506 47 47 GLU N N 112.38 0.00 1 507 48 48 GLU H H 9.21 0.00 1 508 48 48 GLU HA H 3.61 0.00 1 509 48 48 GLU HB2 H 2.00 0.00 1 510 48 48 GLU HB3 H 1.92 0.00 1 511 48 48 GLU HG2 H 2.30 0.00 1 512 48 48 GLU HG3 H 2.17 0.00 1 513 48 48 GLU C C 176.26 0.00 1 514 48 48 GLU CA C 59.05 0.00 1 515 48 48 GLU CB C 30.49 0.00 1 516 48 48 GLU CG C 36.05 0.00 1 517 48 48 GLU N N 123.11 0.00 1 518 49 49 ASN H H 8.22 0.00 1 519 49 49 ASN HA H 4.79 0.00 1 520 49 49 ASN HB2 H 2.84 0.00 2 521 49 49 ASN HD21 H 7.51 0.00 1 522 49 49 ASN HD22 H 6.86 0.00 1 523 49 49 ASN C C 174.53 0.00 1 524 49 49 ASN CA C 52.75 0.00 1 525 49 49 ASN CB C 37.40 0.00 1 526 49 49 ASN N N 114.04 0.00 1 527 49 49 ASN ND2 N 112.48 0.00 1 528 50 50 GLU H H 6.59 0.00 1 529 50 50 GLU HA H 4.23 0.00 1 530 50 50 GLU HB2 H 1.45 0.00 1 531 50 50 GLU HB3 H 2.31 0.00 1 532 50 50 GLU HG2 H 2.16 0.00 1 533 50 50 GLU HG3 H 1.65 0.00 1 534 50 50 GLU C C 173.65 0.00 1 535 50 50 GLU CA C 55.91 0.00 1 536 50 50 GLU CB C 29.71 0.00 1 537 50 50 GLU CG C 36.74 0.00 1 538 50 50 GLU N N 120.69 0.00 1 539 51 51 SER H H 9.60 0.00 1 540 51 51 SER HA H 4.71 0.00 1 541 51 51 SER HB2 H 3.79 0.00 1 542 51 51 SER HB3 H 3.63 0.00 1 543 51 51 SER C C 174.92 0.00 1 544 51 51 SER CA C 55.98 0.00 1 545 51 51 SER CB C 65.99 0.00 1 546 51 51 SER N N 120.55 0.00 1 547 52 52 LEU H H 8.75 0.00 1 548 52 52 LEU HA H 4.29 0.00 1 549 52 52 LEU HB2 H 1.83 0.00 1 550 52 52 LEU HB3 H 1.51 0.00 1 551 52 52 LEU HD1 H 0.82 0.00 1 552 52 52 LEU HD2 H 0.71 0.00 1 553 52 52 LEU HG H 1.67 0.00 1 554 52 52 LEU C C 177.18 0.00 1 555 52 52 LEU CA C 56.16 0.00 1 556 52 52 LEU CB C 40.31 0.00 1 557 52 52 LEU CD1 C 23.06 0.00 1 558 52 52 LEU CD2 C 26.09 0.00 1 559 52 52 LEU CG C 27.36 0.00 1 560 52 52 LEU N N 123.82 0.00 1 561 53 53 ASP H H 8.27 0.00 1 562 53 53 ASP HA H 4.84 0.00 1 563 53 53 ASP HB2 H 2.83 0.00 1 564 53 53 ASP HB3 H 2.44 0.00 1 565 53 53 ASP C C 176.01 0.00 1 566 53 53 ASP CA C 54.74 0.00 1 567 53 53 ASP CB C 42.34 0.00 1 568 53 53 ASP N N 119.30 0.00 1 569 54 54 ASP H H 7.34 0.00 1 570 54 54 ASP HA H 4.36 0.00 1 571 54 54 ASP HB2 H 3.01 0.00 1 572 54 54 ASP HB3 H 2.86 0.00 1 573 54 54 ASP C C 176.67 0.00 1 574 54 54 ASP CA C 55.62 0.00 1 575 54 54 ASP CB C 40.66 0.00 1 576 54 54 ASP N N 123.20 0.00 1 577 55 55 GLN H H 11.32 0.00 1 578 55 55 GLN HA H 3.99 0.00 1 579 55 55 GLN HB2 H 2.28 0.00 1 580 55 55 GLN HB3 H 1.95 0.00 1 581 55 55 GLN HE21 H 7.39 0.00 1 582 55 55 GLN HE22 H 6.05 0.00 1 583 55 55 GLN HG2 H 2.61 0.00 1 584 55 55 GLN HG3 H 2.16 0.00 1 585 55 55 GLN C C 175.28 0.00 1 586 55 55 GLN CA C 60.14 0.00 1 587 55 55 GLN CB C 26.29 0.00 1 588 55 55 GLN CG C 34.34 0.00 1 589 55 55 GLN N N 126.27 0.00 1 590 55 55 GLN NE2 N 109.93 0.00 1 591 56 56 ASN H H 9.33 0.00 1 592 56 56 ASN HA H 5.04 0.00 1 593 56 56 ASN HB2 H 2.90 0.00 1 594 56 56 ASN HB3 H 2.83 0.00 1 595 56 56 ASN HD21 H 6.83 0.00 1 596 56 56 ASN HD22 H 6.27 0.00 1 597 56 56 ASN C C 175.06 0.00 1 598 56 56 ASN CA C 51.24 0.00 1 599 56 56 ASN CB C 38.30 0.00 1 600 56 56 ASN N N 115.26 0.00 1 601 56 56 ASN ND2 N 107.24 0.00 1 602 57 57 ILE H H 8.24 0.00 1 603 57 57 ILE HA H 4.24 0.00 1 604 57 57 ILE HB H 1.71 0.00 1 605 57 57 ILE HD1 H 0.95 0.00 1 606 57 57 ILE HG12 H 1.63 0.00 1 607 57 57 ILE HG2 H 0.70 0.00 1 608 57 57 ILE C C 174.36 0.00 1 609 57 57 ILE CA C 61.35 0.00 1 610 57 57 ILE CB C 39.23 0.00 1 611 57 57 ILE CD1 C 15.22 0.00 1 612 57 57 ILE CG1 C 27.89 0.00 1 613 57 57 ILE CG2 C 18.03 0.00 1 614 57 57 ILE N N 133.64 0.00 1 615 58 58 SER H H 8.43 0.00 1 616 58 58 SER HA H 5.80 0.00 1 617 58 58 SER HB2 H 3.31 0.00 1 618 58 58 SER HB3 H 4.05 0.00 1 619 58 58 SER C C 174.82 0.00 1 620 58 58 SER CA C 58.25 0.00 1 621 58 58 SER CB C 64.78 0.00 1 622 58 58 SER N N 123.92 0.00 1 623 59 59 ILE H H 9.36 0.00 1 624 59 59 ILE HA H 4.33 0.00 1 625 59 59 ILE HB H 1.42 0.00 1 626 59 59 ILE HD1 H 0.20 0.00 1 627 59 59 ILE HG12 H 1.38 0.00 1 628 59 59 ILE HG13 H 0.48 0.00 1 629 59 59 ILE HG2 H 0.47 0.00 1 630 59 59 ILE C C 172.42 0.00 1 631 59 59 ILE CA C 61.65 0.00 1 632 59 59 ILE CB C 42.80 0.00 1 633 59 59 ILE CD1 C 14.58 0.00 1 634 59 59 ILE CG1 C 28.22 0.00 1 635 59 59 ILE CG2 C 18.90 0.00 1 636 59 59 ILE N N 126.81 0.00 1 637 60 60 ALA H H 9.22 0.00 1 638 60 60 ALA HA H 5.62 0.00 1 639 60 60 ALA HB H 1.00 0.00 1 640 60 60 ALA C C 174.47 0.00 1 641 60 60 ALA CA C 49.69 0.00 1 642 60 60 ALA CB C 23.45 0.00 1 643 60 60 ALA N N 129.36 0.00 1 644 61 61 GLY H H 7.80 0.00 1 645 61 61 GLY HA2 H 3.96 0.00 1 646 61 61 GLY HA3 H 2.53 0.00 1 647 61 61 GLY C C 171.77 0.00 1 648 61 61 GLY CA C 44.62 0.00 1 649 61 61 GLY N N 102.54 0.00 1 650 62 62 HIS H H 9.29 0.00 1 651 62 62 HIS HA H 4.60 0.00 1 652 62 62 HIS HB2 H 2.30 0.00 1 653 62 62 HIS HB3 H 2.49 0.00 1 654 62 62 HIS HE1 H 7.74 0.00 1 655 62 62 HIS C C 175.03 0.00 1 656 62 62 HIS CA C 57.70 0.00 1 657 62 62 HIS CB C 33.96 0.00 1 658 62 62 HIS CE1 C 138.90 0.00 1 659 62 62 HIS N N 121.38 0.00 1 660 63 63 THR H H 7.34 0.00 1 661 63 63 THR HA H 4.71 0.00 1 662 63 63 THR HB H 3.76 0.00 1 663 63 63 THR HG2 H 1.23 0.00 1 664 63 63 THR C C 172.79 0.00 1 665 63 63 THR CA C 62.50 0.00 1 666 63 63 THR CB C 71.66 0.00 1 667 63 63 THR CG2 C 21.72 0.00 1 668 63 63 THR N N 116.09 0.00 1 669 64 64 PHE H H 8.77 0.00 1 670 64 64 PHE HA H 5.14 0.00 1 671 64 64 PHE HB2 H 3.21 0.00 1 672 64 64 PHE HB3 H 2.95 0.00 1 673 64 64 PHE HD1 H 7.07 0.00 3 674 64 64 PHE C C 175.96 0.00 1 675 64 64 PHE CA C 55.25 0.00 1 676 64 64 PHE CB C 42.30 0.00 1 677 64 64 PHE CD1 C 131.40 0.00 3 678 64 64 PHE N N 126.74 0.00 1 679 65 65 ILE H H 8.78 0.00 1 680 65 65 ILE HA H 3.97 0.00 1 681 65 65 ILE HB H 1.78 0.00 1 682 65 65 ILE HD1 H 0.67 0.00 1 683 65 65 ILE HG12 H 1.20 0.00 1 684 65 65 ILE HG13 H 1.40 0.00 1 685 65 65 ILE HG2 H 0.87 0.00 1 686 65 65 ILE C C 176.13 0.00 1 687 65 65 ILE CA C 63.50 0.00 1 688 65 65 ILE CB C 38.68 0.00 1 689 65 65 ILE CD1 C 13.44 0.00 1 690 65 65 ILE CG1 C 28.14 0.00 1 691 65 65 ILE CG2 C 18.07 0.00 1 692 65 65 ILE N N 121.06 0.00 1 693 66 66 ASP H H 8.49 0.00 1 694 66 66 ASP HA H 4.62 0.00 1 695 66 66 ASP HB2 H 2.81 0.00 1 696 66 66 ASP HB3 H 2.62 0.00 1 697 66 66 ASP C C 175.73 0.00 1 698 66 66 ASP CA C 53.66 0.00 1 699 66 66 ASP CB C 40.60 0.00 1 700 66 66 ASP N N 117.06 0.00 1 701 67 67 ARG H H 7.47 0.00 1 702 67 67 ARG HA H 4.85 0.00 1 703 67 67 ARG HB2 H 1.83 0.00 1 704 67 67 ARG HB3 H 1.72 0.00 1 705 67 67 ARG HD2 H 2.54 0.00 1 706 67 67 ARG HD3 H 2.50 0.00 1 707 67 67 ARG HG2 H 1.47 0.00 1 708 67 67 ARG HG3 H 1.44 0.00 1 709 67 67 ARG C C 172.71 0.00 1 710 67 67 ARG CA C 53.80 0.00 1 711 67 67 ARG CB C 32.51 0.00 1 712 67 67 ARG CD C 44.19 0.00 1 713 67 67 ARG CG C 26.03 0.00 1 714 67 67 ARG N N 119.20 0.00 1 715 68 68 PRO HA H 4.35 0.00 1 716 68 68 PRO HB2 H 2.32 0.00 1 717 68 68 PRO HB3 H 1.88 0.00 1 718 68 68 PRO HD2 H 3.69 0.00 1 719 68 68 PRO HD3 H 3.49 0.00 1 720 68 68 PRO HG3 H 1.98 0.00 1 721 68 68 PRO C C 176.88 0.00 1 722 68 68 PRO CA C 64.94 0.00 1 723 68 68 PRO CB C 32.83 0.00 1 724 68 68 PRO CD C 50.62 0.00 1 725 68 68 PRO CG C 27.55 0.00 1 726 69 69 ASN H H 8.44 0.00 1 727 69 69 ASN HA H 4.85 0.00 1 728 69 69 ASN HB2 H 3.12 0.00 1 729 69 69 ASN HB3 H 2.81 0.00 1 730 69 69 ASN HD21 H 7.74 0.00 1 731 69 69 ASN HD22 H 6.98 0.00 1 732 69 69 ASN C C 174.51 0.00 1 733 69 69 ASN CA C 53.45 0.00 1 734 69 69 ASN CB C 39.11 0.00 1 735 69 69 ASN N N 113.47 0.00 1 736 69 69 ASN ND2 N 112.46 0.00 1 737 70 70 TYR H H 7.77 0.00 1 738 70 70 TYR HA H 4.63 0.00 1 739 70 70 TYR HB2 H 2.94 0.00 1 740 70 70 TYR HD1 H 6.85 0.00 3 741 70 70 TYR HE1 H 6.61 0.00 3 742 70 70 TYR C C 175.38 0.00 1 743 70 70 TYR CA C 57.93 0.00 1 744 70 70 TYR CB C 40.82 0.00 1 745 70 70 TYR CD1 C 133.25 0.00 3 746 70 70 TYR CE1 C 118.72 0.00 3 747 70 70 TYR N N 120.85 0.00 1 748 71 71 GLN H H 9.34 0.00 1 749 71 71 GLN HA H 3.02 0.00 1 750 71 71 GLN HB2 H 1.75 0.00 1 751 71 71 GLN HB3 H 1.45 0.00 1 752 71 71 GLN HE21 H 7.33 0.00 1 753 71 71 GLN HE22 H 6.61 0.00 1 754 71 71 GLN HG2 H 1.64 0.00 1 755 71 71 GLN HG3 H 1.25 0.00 1 756 71 71 GLN C C 175.45 0.00 1 757 71 71 GLN CA C 60.26 0.00 1 758 71 71 GLN CB C 26.62 0.00 1 759 71 71 GLN CG C 34.37 0.00 1 760 71 71 GLN N N 128.25 0.00 1 761 71 71 GLN NE2 N 107.40 0.00 1 762 72 72 PHE H H 8.51 0.00 1 763 72 72 PHE HA H 5.02 0.00 1 764 72 72 PHE HB2 H 2.56 0.00 1 765 72 72 PHE HB3 H 3.46 0.00 1 766 72 72 PHE HD1 H 6.88 0.00 3 767 72 72 PHE C C 176.55 0.00 1 768 72 72 PHE CA C 52.82 0.00 1 769 72 72 PHE CB C 37.58 0.00 1 770 72 72 PHE CD1 C 129.70 0.00 3 771 72 72 PHE N N 122.38 0.00 1 772 73 73 THR H H 8.81 0.00 1 773 73 73 THR HA H 4.30 0.00 1 774 73 73 THR HB H 4.14 0.00 1 775 73 73 THR HG1 H 6.45 0.00 1 776 73 73 THR HG2 H 1.55 0.00 1 777 73 73 THR C C 175.71 0.00 1 778 73 73 THR CA C 68.43 0.00 1 779 73 73 THR CB C 69.96 0.00 1 780 73 73 THR CG2 C 23.00 0.00 1 781 73 73 THR N N 121.59 0.00 1 782 74 74 ASN H H 9.77 0.00 1 783 74 74 ASN HA H 5.11 0.00 1 784 74 74 ASN HB2 H 2.94 0.00 1 785 74 74 ASN HB3 H 2.75 0.00 1 786 74 74 ASN HD21 H 7.43 0.00 1 787 74 74 ASN HD22 H 6.91 0.00 1 788 74 74 ASN C C 176.69 0.00 1 789 74 74 ASN CA C 52.59 0.00 1 790 74 74 ASN CB C 40.12 0.00 1 791 74 74 ASN N N 117.74 0.00 1 792 74 74 ASN ND2 N 112.04 0.00 1 793 75 75 LEU H H 7.81 0.00 1 794 75 75 LEU HA H 3.44 0.00 1 795 75 75 LEU HB2 H 1.18 0.00 1 796 75 75 LEU HB3 H 0.72 0.00 1 797 75 75 LEU HD1 H -0.22 0.00 1 798 75 75 LEU HD2 H -0.08 0.00 1 799 75 75 LEU HG H -0.56 0.00 1 800 75 75 LEU C C 176.09 0.00 1 801 75 75 LEU CA C 57.87 0.00 1 802 75 75 LEU CB C 41.49 0.00 1 803 75 75 LEU CD1 C 23.88 0.00 1 804 75 75 LEU CD2 C 25.92 0.00 1 805 75 75 LEU CG C 26.02 0.00 1 806 75 75 LEU N N 122.55 0.00 1 807 76 76 LYS H H 7.57 0.00 1 808 76 76 LYS HA H 4.30 0.00 1 809 76 76 LYS HB2 H 2.05 0.00 1 810 76 76 LYS HB3 H 1.92 0.00 1 811 76 76 LYS HD2 H 1.81 0.00 2 812 76 76 LYS HD3 H 1.81 0.00 2 813 76 76 LYS HE2 H 2.95 0.00 1 814 76 76 LYS HE3 H 3.12 0.00 1 815 76 76 LYS HG2 H 1.54 0.00 1 816 76 76 LYS HG3 H 1.42 0.00 1 817 76 76 LYS C C 175.78 0.00 1 818 76 76 LYS CA C 57.97 0.00 1 819 76 76 LYS CB C 31.64 0.00 1 820 76 76 LYS CD C 29.87 0.00 1 821 76 76 LYS CE C 42.45 0.00 1 822 76 76 LYS CG C 24.23 0.00 1 823 76 76 LYS N N 112.37 0.00 1 824 77 77 ALA H H 7.89 0.00 1 825 77 77 ALA HA H 4.24 0.00 1 826 77 77 ALA HB H 1.44 0.00 1 827 77 77 ALA C C 178.48 0.00 1 828 77 77 ALA CA C 53.42 0.00 1 829 77 77 ALA CB C 19.65 0.00 1 830 77 77 ALA N N 123.86 0.00 1 831 78 78 ALA H H 8.12 0.00 1 832 78 78 ALA HA H 4.08 0.00 1 833 78 78 ALA HB H 1.24 0.00 1 834 78 78 ALA C C 174.78 0.00 1 835 78 78 ALA CA C 52.23 0.00 1 836 78 78 ALA CB C 19.46 0.00 1 837 78 78 ALA N N 120.68 0.00 1 838 79 79 LYS H H 8.37 0.00 1 839 79 79 LYS HA H 5.11 0.00 1 840 79 79 LYS HB2 H 1.71 0.00 1 841 79 79 LYS HB3 H 1.52 0.00 1 842 79 79 LYS HD2 H 1.64 0.00 1 843 79 79 LYS HD3 H 1.67 0.00 1 844 79 79 LYS HE2 H 2.98 0.00 1 845 79 79 LYS HE3 H 2.95 0.00 1 846 79 79 LYS HG2 H 1.33 0.00 1 847 79 79 LYS HG3 H 1.29 0.00 1 848 79 79 LYS C C 176.56 0.00 1 849 79 79 LYS CA C 54.21 0.00 1 850 79 79 LYS CB C 36.12 0.00 1 851 79 79 LYS CD C 29.41 0.00 1 852 79 79 LYS CE C 41.91 0.00 1 853 79 79 LYS CG C 25.42 0.00 1 854 79 79 LYS N N 116.82 0.00 1 855 80 80 LYS H H 8.54 0.00 1 856 80 80 LYS HA H 3.58 0.00 1 857 80 80 LYS HB2 H 1.72 0.00 1 858 80 80 LYS HB3 H 1.68 0.00 1 859 80 80 LYS HD2 H 1.73 0.00 2 860 80 80 LYS HD3 H 1.73 0.00 2 861 80 80 LYS HE2 H 3.04 0.00 2 862 80 80 LYS HE3 H 3.04 0.00 2 863 80 80 LYS HG2 H 1.45 0.00 1 864 80 80 LYS HG3 H 1.19 0.00 1 865 80 80 LYS C C 177.71 0.00 1 866 80 80 LYS CA C 60.07 0.00 1 867 80 80 LYS CB C 31.84 0.00 1 868 80 80 LYS CD C 29.77 0.00 1 869 80 80 LYS CE C 42.05 0.00 1 870 80 80 LYS CG C 26.16 0.00 1 871 80 80 LYS N N 120.88 0.00 1 872 81 81 GLY H H 9.24 0.00 1 873 81 81 GLY HA2 H 4.56 0.00 1 874 81 81 GLY HA3 H 3.43 0.00 1 875 81 81 GLY C C 174.53 0.00 1 876 81 81 GLY CA C 45.23 0.00 1 877 81 81 GLY N N 114.86 0.00 1 878 82 82 SER H H 8.62 0.00 1 879 82 82 SER HA H 4.28 0.00 1 880 82 82 SER HB2 H 4.08 0.00 1 881 82 82 SER HB3 H 3.91 0.00 1 882 82 82 SER C C 173.99 0.00 1 883 82 82 SER CA C 61.96 0.00 1 884 82 82 SER CB C 63.74 0.00 1 885 82 82 SER N N 119.37 0.00 1 886 83 83 MET H H 8.46 0.00 1 887 83 83 MET HA H 5.10 0.00 1 888 83 83 MET HB2 H 1.63 0.00 1 889 83 83 MET HB3 H 1.95 0.00 1 890 83 83 MET HE H 1.93 0.00 1 891 83 83 MET HG2 H 2.79 0.00 1 892 83 83 MET HG3 H 2.61 0.00 1 893 83 83 MET C C 176.20 0.00 1 894 83 83 MET CA C 54.14 0.00 1 895 83 83 MET CB C 32.41 0.00 1 896 83 83 MET CE C 15.60 0.00 1 897 83 83 MET CG C 32.39 0.00 1 898 83 83 MET N N 122.24 0.00 1 899 84 84 VAL H H 8.78 0.00 1 900 84 84 VAL HA H 4.45 0.00 1 901 84 84 VAL HB H 1.64 0.00 1 902 84 84 VAL HG1 H 0.62 0.00 1 903 84 84 VAL HG2 H 0.66 0.00 1 904 84 84 VAL C C 173.73 0.00 1 905 84 84 VAL CA C 61.22 0.00 1 906 84 84 VAL CB C 35.85 0.00 1 907 84 84 VAL CG1 C 21.88 0.00 1 908 84 84 VAL CG2 C 21.14 0.00 1 909 84 84 VAL N N 121.05 0.00 1 910 85 85 TYR H H 9.26 0.00 1 911 85 85 TYR HA H 5.63 0.00 1 912 85 85 TYR HB2 H 3.00 0.00 1 913 85 85 TYR HB3 H 2.88 0.00 1 914 85 85 TYR HD1 H 6.99 0.00 3 915 85 85 TYR HE1 H 6.67 0.00 3 916 85 85 TYR C C 174.79 0.00 1 917 85 85 TYR CA C 56.25 0.00 1 918 85 85 TYR CB C 41.09 0.00 1 919 85 85 TYR CD1 C 133.21 0.00 3 920 85 85 TYR CE1 C 117.37 0.00 3 921 85 85 TYR N N 124.09 0.00 1 922 86 86 PHE H H 9.69 0.00 1 923 86 86 PHE HA H 5.99 0.00 1 924 86 86 PHE HB2 H 3.56 0.00 1 925 86 86 PHE HB3 H 2.88 0.00 1 926 86 86 PHE HD1 H 7.32 0.00 3 927 86 86 PHE HE1 H 6.92 0.00 3 928 86 86 PHE C C 173.53 0.00 1 929 86 86 PHE CA C 54.16 0.00 1 930 86 86 PHE CB C 43.27 0.00 1 931 86 86 PHE CD1 C 130.97 0.00 3 932 86 86 PHE CE1 C 131.00 0.00 3 933 86 86 PHE N N 125.89 0.00 1 934 87 87 LYS H H 9.41 0.00 1 935 87 87 LYS HA H 5.14 0.00 1 936 87 87 LYS HB2 H 1.91 0.00 1 937 87 87 LYS HB3 H 1.74 0.00 1 938 87 87 LYS HD2 H 1.81 0.00 2 939 87 87 LYS HD3 H 1.81 0.00 2 940 87 87 LYS HE2 H 3.12 0.00 1 941 87 87 LYS HE3 H 2.95 0.00 1 942 87 87 LYS HG2 H 1.46 0.00 1 943 87 87 LYS HG3 H 1.34 0.00 1 944 87 87 LYS C C 175.04 0.00 1 945 87 87 LYS CA C 55.49 0.00 1 946 87 87 LYS CB C 34.37 0.00 1 947 87 87 LYS CD C 29.97 0.00 1 948 87 87 LYS CE C 42.52 0.00 1 949 87 87 LYS CG C 25.13 0.00 1 950 87 87 LYS N N 130.64 0.00 1 951 88 88 VAL H H 8.14 0.00 1 952 88 88 VAL HA H 4.37 0.00 1 953 88 88 VAL HB H 1.64 0.00 1 954 88 88 VAL HG1 H 0.61 0.00 1 955 88 88 VAL HG2 H 0.44 0.00 1 956 88 88 VAL C C 175.77 0.00 1 957 88 88 VAL CA C 59.61 0.00 1 958 88 88 VAL CB C 34.08 0.00 1 959 88 88 VAL CG1 C 19.52 0.00 1 960 88 88 VAL CG2 C 21.73 0.00 1 961 88 88 VAL N N 121.67 0.00 1 962 89 89 GLY H H 9.02 0.00 1 963 89 89 GLY HA2 H 3.86 0.00 1 964 89 89 GLY HA3 H 3.69 0.00 1 965 89 89 GLY C C 175.14 0.00 1 966 89 89 GLY CA C 47.48 0.00 1 967 89 89 GLY N N 115.78 0.00 1 968 90 90 ASN H H 8.96 0.00 1 969 90 90 ASN HA H 4.78 0.00 1 970 90 90 ASN HB2 H 2.96 0.00 1 971 90 90 ASN HB3 H 2.81 0.00 1 972 90 90 ASN HD21 H 7.56 0.00 1 973 90 90 ASN HD22 H 6.90 0.00 1 974 90 90 ASN C C 174.96 0.00 1 975 90 90 ASN CA C 53.26 0.00 1 976 90 90 ASN CB C 38.99 0.00 1 977 90 90 ASN N N 125.08 0.00 1 978 90 90 ASN ND2 N 112.56 0.00 1 979 91 91 GLU H H 8.45 0.00 1 980 91 91 GLU HA H 4.69 0.00 1 981 91 91 GLU HB2 H 2.03 0.00 1 982 91 91 GLU HB3 H 1.90 0.00 1 983 91 91 GLU HG2 H 2.43 0.00 1 984 91 91 GLU HG3 H 2.29 0.00 1 985 91 91 GLU C C 175.74 0.00 1 986 91 91 GLU CA C 56.18 0.00 1 987 91 91 GLU CB C 32.01 0.00 1 988 91 91 GLU CG C 36.82 0.00 1 989 91 91 GLU N N 121.59 0.00 1 990 92 92 THR H H 8.71 0.00 1 991 92 92 THR HA H 4.67 0.00 1 992 92 92 THR HB H 4.02 0.00 1 993 92 92 THR HG2 H 1.15 0.00 1 994 92 92 THR C C 174.15 0.00 1 995 92 92 THR CA C 63.01 0.00 1 996 92 92 THR CB C 69.70 0.00 1 997 92 92 THR CG2 C 22.07 0.00 1 998 92 92 THR N N 120.68 0.00 1 999 93 93 ARG H H 9.37 0.00 1 1000 93 93 ARG HA H 4.49 0.00 1 1001 93 93 ARG HB2 H 2.31 0.00 1 1002 93 93 ARG HB3 H 1.91 0.00 1 1003 93 93 ARG HD2 H 3.37 0.00 1 1004 93 93 ARG HD3 H 3.15 0.00 1 1005 93 93 ARG HE H 7.50 0.00 1 1006 93 93 ARG HG2 H 1.72 0.00 2 1007 93 93 ARG HG3 H 1.72 0.00 2 1008 93 93 ARG C C 174.53 0.00 1 1009 93 93 ARG CA C 56.32 0.00 1 1010 93 93 ARG CB C 33.13 0.00 1 1011 93 93 ARG CD C 44.70 0.00 1 1012 93 93 ARG CG C 28.25 0.00 1 1013 93 93 ARG N N 129.41 0.00 1 1014 93 93 ARG NE N 121.31 0.00 1 1015 94 94 LYS H H 8.40 0.00 1 1016 94 94 LYS HA H 5.11 0.00 1 1017 94 94 LYS HB2 H 1.71 0.00 1 1018 94 94 LYS HB3 H 1.52 0.00 1 1019 94 94 LYS HD2 H 1.51 0.00 2 1020 94 94 LYS HD3 H 1.51 0.00 2 1021 94 94 LYS HE2 H 2.94 0.00 2 1022 94 94 LYS HE3 H 2.94 0.00 2 1023 94 94 LYS HG2 H 1.42 0.00 1 1024 94 94 LYS HG3 H 1.34 0.00 1 1025 94 94 LYS C C 174.68 0.00 1 1026 94 94 LYS CA C 55.66 0.00 1 1027 94 94 LYS CB C 35.72 0.00 1 1028 94 94 LYS CD C 29.90 0.00 1 1029 94 94 LYS CE C 42.80 0.00 1 1030 94 94 LYS CG C 25.20 0.00 1 1031 94 94 LYS N N 122.70 0.00 1 1032 95 95 TYR H H 9.05 0.00 1 1033 95 95 TYR HA H 5.07 0.00 1 1034 95 95 TYR HB2 H 2.39 0.00 1 1035 95 95 TYR HB3 H 2.30 0.00 1 1036 95 95 TYR HD1 H 6.80 0.00 3 1037 95 95 TYR HE1 H 6.52 0.00 3 1038 95 95 TYR C C 173.34 0.00 1 1039 95 95 TYR CA C 55.70 0.00 1 1040 95 95 TYR CB C 43.88 0.00 1 1041 95 95 TYR CD1 C 133.52 0.00 3 1042 95 95 TYR CE1 C 117.68 0.00 3 1043 95 95 TYR N N 120.00 0.00 1 1044 96 96 LYS H H 8.95 0.00 1 1045 96 96 LYS HA H 5.10 0.00 1 1046 96 96 LYS HB2 H 1.69 0.00 1 1047 96 96 LYS HB3 H 1.47 0.00 1 1048 96 96 LYS HD2 H 1.63 0.00 2 1049 96 96 LYS HD3 H 1.63 0.00 2 1050 96 96 LYS HE2 H 2.97 0.00 2 1051 96 96 LYS HE3 H 2.97 0.00 2 1052 96 96 LYS HG2 H 1.36 0.00 1 1053 96 96 LYS HG3 H 1.30 0.00 1 1054 96 96 LYS C C 176.80 0.00 1 1055 96 96 LYS CA C 54.74 0.00 1 1056 96 96 LYS CB C 36.84 0.00 1 1057 96 96 LYS CD C 29.97 0.00 1 1058 96 96 LYS CE C 42.31 0.00 1 1059 96 96 LYS CG C 24.85 0.00 1 1060 96 96 LYS N N 120.24 0.00 1 1061 97 97 MET H H 9.24 0.00 1 1062 97 97 MET HA H 4.59 0.00 1 1063 97 97 MET HB2 H 2.39 0.00 1 1064 97 97 MET HB3 H 2.22 0.00 1 1065 97 97 MET HE H 1.58 0.00 1 1066 97 97 MET C C 176.09 0.00 1 1067 97 97 MET CA C 57.48 0.00 1 1068 97 97 MET CB C 32.70 0.00 1 1069 97 97 MET CE C 17.07 0.00 1 1070 97 97 MET CG C 32.90 0.00 1 1071 97 97 MET N N 125.38 0.00 1 1072 98 98 THR H H 10.11 0.00 1 1073 98 98 THR HA H 4.54 0.00 1 1074 98 98 THR HB H 4.21 0.00 1 1075 98 98 THR HG2 H 1.32 0.00 1 1076 98 98 THR C C 173.85 0.00 1 1077 98 98 THR CA C 63.21 0.00 1 1078 98 98 THR CB C 71.18 0.00 1 1079 98 98 THR CG2 C 22.54 0.00 1 1080 98 98 THR N N 121.30 0.00 1 1081 99 99 SER H H 7.84 0.00 1 1082 99 99 SER HA H 4.63 0.00 1 1083 99 99 SER HB2 H 3.72 0.00 1 1084 99 99 SER HB3 H 3.60 0.00 1 1085 99 99 SER CA C 58.36 0.00 1 1086 99 99 SER CB C 65.11 0.00 1 1087 99 99 SER N N 115.35 0.00 1 1088 100 100 ILE H H 8.12 0.00 1 1089 100 100 ILE HA H 4.70 0.00 1 1090 100 100 ILE HB H 1.38 0.00 1 1091 100 100 ILE HD1 H 0.75 0.00 1 1092 100 100 ILE HG12 H 1.25 0.00 1 1093 100 100 ILE HG13 H 0.87 0.00 1 1094 100 100 ILE HG2 H -0.01 0.00 1 1095 100 100 ILE C C 175.82 0.00 1 1096 100 100 ILE CA C 61.42 0.00 1 1097 100 100 ILE CB C 41.89 0.00 1 1098 100 100 ILE CD1 C 14.79 0.00 1 1099 100 100 ILE CG1 C 27.87 0.00 1 1100 100 100 ILE CG2 C 17.17 0.00 1 1101 100 100 ILE N N 125.66 0.00 1 1102 101 101 ARG H H 8.74 0.00 1 1103 101 101 ARG HA H 4.70 0.00 1 1104 101 101 ARG HB3 H 1.67 0.00 1 1105 101 101 ARG HD2 H 3.03 0.00 1 1106 101 101 ARG HD3 H 2.96 0.00 1 1107 101 101 ARG HG2 H 1.58 0.00 1 1108 101 101 ARG HG3 H 1.68 0.00 1 1109 101 101 ARG C C 173.57 0.00 1 1110 101 101 ARG CA C 55.11 0.00 1 1111 101 101 ARG CB C 34.20 0.00 1 1112 101 101 ARG CD C 44.08 0.00 1 1113 101 101 ARG CG C 25.86 0.00 1 1114 101 101 ARG N N 125.49 0.00 1 1115 102 102 ASP H H 8.42 0.00 1 1116 102 102 ASP HA H 5.69 0.00 1 1117 102 102 ASP HB2 H 2.39 0.00 1 1118 102 102 ASP HB3 H 2.57 0.00 1 1119 102 102 ASP C C 175.91 0.00 1 1120 102 102 ASP CA C 53.05 0.00 1 1121 102 102 ASP CB C 42.70 0.00 1 1122 102 102 ASP N N 120.16 0.00 1 1123 103 103 VAL H H 9.20 0.00 1 1124 103 103 VAL HA H 4.83 0.00 1 1125 103 103 VAL HB H 2.84 0.00 1 1126 103 103 VAL HG1 H 0.78 0.00 1 1127 103 103 VAL HG2 H 0.71 0.00 1 1128 103 103 VAL CA C 59.14 0.00 1 1129 103 103 VAL CB C 35.35 0.00 1 1130 103 103 VAL CG1 C 21.83 0.00 1 1131 103 103 VAL CG2 C 19.82 0.00 1 1132 103 103 VAL N N 114.76 0.00 1 1133 104 104 LYS H H 8.76 0.00 1 1134 104 104 LYS HA H 5.08 0.00 1 1135 104 104 LYS CA C 54.40 0.00 1 1136 104 104 LYS N N 119.44 0.00 1 1137 105 105 PRO HA H 4.07 0.00 1 1138 105 105 PRO HB3 H 2.28 0.00 1 1139 105 105 PRO HD2 H 4.17 0.00 1 1140 105 105 PRO HD3 H 3.84 0.00 1 1141 105 105 PRO C C 176.52 0.00 1 1142 105 105 PRO CA C 65.50 0.00 1 1143 105 105 PRO CB C 32.53 0.00 1 1144 105 105 PRO CD C 51.30 0.00 1 1145 105 105 PRO CG C 29.35 0.00 1 1146 106 106 THR H H 6.70 0.00 1 1147 106 106 THR HA H 4.47 0.00 1 1148 106 106 THR HB H 4.64 0.00 1 1149 106 106 THR HG2 H 1.26 0.00 1 1150 106 106 THR C C 175.04 0.00 1 1151 106 106 THR CA C 60.59 0.00 1 1152 106 106 THR CB C 69.20 0.00 1 1153 106 106 THR CG2 C 22.43 0.00 1 1154 106 106 THR N N 133.76 0.00 1 1155 107 107 ASP H H 7.80 0.00 1 1156 107 107 ASP HA H 4.91 0.00 1 1157 107 107 ASP HB2 H 3.05 0.00 1 1158 107 107 ASP HB3 H 2.64 0.00 1 1159 107 107 ASP C C 176.66 0.00 1 1160 107 107 ASP CA C 54.51 0.00 1 1161 107 107 ASP CB C 38.73 0.00 1 1162 107 107 ASP N N 126.40 0.00 1 1163 108 108 VAL H H 8.14 0.00 1 1164 108 108 VAL HA H 3.82 0.00 1 1165 108 108 VAL HB H 2.33 0.00 1 1166 108 108 VAL HG1 H 0.93 0.00 1 1167 108 108 VAL HG2 H 0.90 0.00 1 1168 108 108 VAL C C 177.49 0.00 1 1169 108 108 VAL CA C 63.96 0.00 1 1170 108 108 VAL CB C 31.50 0.00 1 1171 108 108 VAL CG1 C 18.64 0.00 1 1172 108 108 VAL CG2 C 21.88 0.00 1 1173 108 108 VAL N N 114.22 0.00 1 1174 109 109 GLY H H 9.01 0.00 1 1175 109 109 GLY HA2 H 4.05 0.00 1 1176 109 109 GLY HA3 H 3.89 0.00 1 1177 109 109 GLY C C 176.14 0.00 1 1178 109 109 GLY CA C 46.52 0.00 1 1179 109 109 GLY N N 113.24 0.00 1 1180 110 110 VAL H H 7.21 0.00 1 1181 110 110 VAL HA H 3.96 0.00 1 1182 110 110 VAL HB H 2.20 0.00 1 1183 110 110 VAL HG1 H 0.98 0.00 1 1184 110 110 VAL HG2 H 0.93 0.00 1 1185 110 110 VAL C C 176.87 0.00 1 1186 110 110 VAL CA C 63.96 0.00 1 1187 110 110 VAL CB C 31.51 0.00 1 1188 110 110 VAL CG1 C 21.84 0.00 1 1189 110 110 VAL CG2 C 20.35 0.00 1 1190 110 110 VAL N N 114.52 0.00 1 1191 111 111 LEU H H 7.64 0.00 1 1192 111 111 LEU HA H 4.13 0.00 1 1193 111 111 LEU HB2 H 1.85 0.00 1 1194 111 111 LEU HB3 H 1.59 0.00 1 1195 111 111 LEU HD1 H 0.82 0.00 1 1196 111 111 LEU HD2 H 0.64 0.00 1 1197 111 111 LEU HG H 1.50 0.00 1 1198 111 111 LEU C C 178.11 0.00 1 1199 111 111 LEU CA C 54.98 0.00 1 1200 111 111 LEU CB C 41.53 0.00 1 1201 111 111 LEU CD1 C 25.57 0.00 1 1202 111 111 LEU CD2 C 23.10 0.00 1 1203 111 111 LEU CG C 27.01 0.00 1 1204 111 111 LEU N N 116.31 0.00 1 1205 112 112 ASP H H 7.47 0.00 1 1206 112 112 ASP HA H 4.54 0.00 1 1207 112 112 ASP HB2 H 2.72 0.00 1 1208 112 112 ASP HB3 H 2.69 0.00 1 1209 112 112 ASP C C 177.04 0.00 1 1210 112 112 ASP CA C 55.73 0.00 1 1211 112 112 ASP CB C 41.26 0.00 1 1212 112 112 ASP N N 120.59 0.00 1 1213 113 113 GLU H H 8.78 0.00 1 1214 113 113 GLU HA H 4.69 0.00 1 1215 113 113 GLU HB2 H 2.04 0.00 1 1216 113 113 GLU HB3 H 1.90 0.00 1 1217 113 113 GLU HG3 H 2.29 0.00 1 1218 113 113 GLU C C 177.25 0.00 1 1219 113 113 GLU CA C 56.34 0.00 1 1220 113 113 GLU CB C 31.94 0.00 1 1221 113 113 GLU CG C 36.86 0.00 1 1222 113 113 GLU N N 121.10 0.00 1 1223 114 114 GLN H H 8.57 0.00 1 1224 114 114 GLN HA H 4.36 0.00 1 1225 114 114 GLN HB2 H 1.89 0.00 1 1226 114 114 GLN HB3 H 1.72 0.00 1 1227 114 114 GLN HE21 H 7.30 0.00 1 1228 114 114 GLN HE22 H 6.76 0.00 1 1229 114 114 GLN HG2 H 2.25 0.00 1 1230 114 114 GLN HG3 H 2.21 0.00 1 1231 114 114 GLN C C 175.22 0.00 1 1232 114 114 GLN CA C 53.74 0.00 1 1233 114 114 GLN CB C 28.60 0.00 1 1234 114 114 GLN CG C 33.36 0.00 1 1235 114 114 GLN N N 124.57 0.00 1 1236 114 114 GLN NE2 N 113.31 0.00 1 1237 115 115 LYS H H 8.17 0.00 1 1238 115 115 LYS HA H 3.98 0.00 1 1239 115 115 LYS HB3 H 1.73 0.00 1 1240 115 115 LYS HG3 H 1.42 0.00 1 1241 115 115 LYS CA C 58.47 0.00 1 1242 115 115 LYS CB C 32.01 0.00 1 1243 115 115 LYS N N 122.08 0.00 1 1244 116 116 GLY H H 8.73 0.00 1 1245 116 116 GLY HA2 H 4.16 0.00 1 1246 116 116 GLY HA3 H 3.78 0.00 1 1247 116 116 GLY C C 174.22 0.00 1 1248 116 116 GLY CA C 45.59 0.00 1 1249 116 116 GLY N N 112.14 0.00 1 1250 117 117 LYS H H 7.50 0.00 1 1251 117 117 LYS HA H 4.53 0.00 1 1252 117 117 LYS HB2 H 1.93 0.00 1 1253 117 117 LYS HB3 H 1.82 0.00 1 1254 117 117 LYS HD2 H 1.71 0.00 1 1255 117 117 LYS HD3 H 1.59 0.00 1 1256 117 117 LYS HE2 H 2.98 0.00 2 1257 117 117 LYS HE3 H 2.98 0.00 2 1258 117 117 LYS HG2 H 1.44 0.00 1 1259 117 117 LYS HG3 H 1.29 0.00 1 1260 117 117 LYS C C 176.28 0.00 1 1261 117 117 LYS CA C 55.44 0.00 1 1262 117 117 LYS CB C 34.02 0.00 1 1263 117 117 LYS CD C 28.67 0.00 1 1264 117 117 LYS CE C 42.52 0.00 1 1265 117 117 LYS CG C 25.34 0.00 1 1266 117 117 LYS N N 119.37 0.00 1 1267 118 118 ASP H H 8.14 0.00 1 1268 118 118 ASP HA H 4.58 0.00 1 1269 118 118 ASP HB2 H 2.91 0.00 1 1270 118 118 ASP HB3 H 2.47 0.00 1 1271 118 118 ASP C C 176.57 0.00 1 1272 118 118 ASP CA C 55.07 0.00 1 1273 118 118 ASP CB C 42.05 0.00 1 1274 118 118 ASP N N 119.75 0.00 1 1275 119 119 LYS H H 8.85 0.00 1 1276 119 119 LYS HA H 4.64 0.00 1 1277 119 119 LYS HB2 H 2.42 0.00 1 1278 119 119 LYS HB3 H 1.88 0.00 1 1279 119 119 LYS HD2 H 1.79 0.00 2 1280 119 119 LYS HD3 H 1.79 0.00 2 1281 119 119 LYS HE2 H 3.04 0.00 1 1282 119 119 LYS HE3 H 2.93 0.00 1 1283 119 119 LYS HG2 H 1.81 0.00 1 1284 119 119 LYS HG3 H 1.56 0.00 1 1285 119 119 LYS C C 175.84 0.00 1 1286 119 119 LYS CA C 58.22 0.00 1 1287 119 119 LYS CB C 33.31 0.00 1 1288 119 119 LYS CD C 29.59 0.00 1 1289 119 119 LYS CE C 42.80 0.00 1 1290 119 119 LYS CG C 27.12 0.00 1 1291 119 119 LYS N N 121.96 0.00 1 1292 120 120 GLN H H 9.60 0.00 1 1293 120 120 GLN HA H 5.79 0.00 1 1294 120 120 GLN HB2 H 1.94 0.00 2 1295 120 120 GLN HB3 H 1.94 0.00 2 1296 120 120 GLN HE21 H 6.41 0.00 1 1297 120 120 GLN HE22 H 6.23 0.00 1 1298 120 120 GLN HG2 H 2.48 0.00 1 1299 120 120 GLN HG3 H 2.02 0.00 1 1300 120 120 GLN C C 174.44 0.00 1 1301 120 120 GLN CA C 54.19 0.00 1 1302 120 120 GLN CB C 34.68 0.00 1 1303 120 120 GLN CG C 33.20 0.00 1 1304 120 120 GLN N N 116.35 0.00 1 1305 120 120 GLN NE2 N 112.69 0.00 1 1306 121 121 LEU H H 8.92 0.00 1 1307 121 121 LEU HA H 5.34 0.00 1 1308 121 121 LEU HB3 H 0.85 0.00 1 1309 121 121 LEU HD1 H 0.28 0.00 1 1310 121 121 LEU HD2 H 0.01 0.00 1 1311 121 121 LEU HG H 0.14 0.00 1 1312 121 121 LEU C C 176.49 0.00 1 1313 121 121 LEU CA C 53.13 0.00 1 1314 121 121 LEU CB C 45.89 0.00 1 1315 121 121 LEU CD1 C 24.00 0.00 1 1316 121 121 LEU CD2 C 27.07 0.00 1 1317 121 121 LEU CG C 26.12 0.00 1 1318 121 121 LEU N N 121.11 0.00 1 1319 122 122 THR H H 8.91 0.00 1 1320 122 122 THR HA H 4.69 0.00 1 1321 122 122 THR HB H 4.17 0.00 1 1322 122 122 THR HG1 H 7.20 0.00 1 1323 122 122 THR HG2 H 0.91 0.00 1 1324 122 122 THR C C 173.35 0.00 1 1325 122 122 THR CA C 62.75 0.00 1 1326 122 122 THR CB C 69.71 0.00 1 1327 122 122 THR CG2 C 22.17 0.00 1 1328 122 122 THR N N 119.81 0.00 1 1329 123 123 LEU H H 9.68 0.00 1 1330 123 123 LEU HA H 5.43 0.00 1 1331 123 123 LEU HB2 H 1.77 0.00 1 1332 123 123 LEU HB3 H 0.81 0.00 1 1333 123 123 LEU HD1 H 0.46 0.00 1 1334 123 123 LEU HD2 H 0.30 0.00 1 1335 123 123 LEU HG H 1.45 0.00 1 1336 123 123 LEU C C 175.88 0.00 1 1337 123 123 LEU CA C 53.20 0.00 1 1338 123 123 LEU CB C 41.90 0.00 1 1339 123 123 LEU CD1 C 25.07 0.00 1 1340 123 123 LEU CD2 C 26.04 0.00 1 1341 123 123 LEU CG C 27.55 0.00 1 1342 123 123 LEU N N 127.58 0.00 1 1343 124 124 ILE H H 8.98 0.00 1 1344 124 124 ILE HA H 4.87 0.00 1 1345 124 124 ILE HB H 1.55 0.00 1 1346 124 124 ILE HD1 H 0.62 0.00 1 1347 124 124 ILE HG12 H 0.77 0.00 2 1348 124 124 ILE HG13 H 0.77 0.00 2 1349 124 124 ILE HG2 H 0.80 0.00 1 1350 124 124 ILE C C 177.14 0.00 1 1351 124 124 ILE CA C 61.70 0.00 1 1352 124 124 ILE CB C 42.77 0.00 1 1353 124 124 ILE CD1 C 16.08 0.00 1 1354 124 124 ILE CG1 C 27.73 0.00 1 1355 124 124 ILE CG2 C 18.52 0.00 1 1356 124 124 ILE N N 122.28 0.00 1 1357 125 125 THR H H 8.47 0.00 1 1358 125 125 THR HA H 4.86 0.00 1 1359 125 125 THR HB H 4.36 0.00 1 1360 125 125 THR HG2 H 1.33 0.00 1 1361 125 125 THR C C 173.35 0.00 1 1362 125 125 THR CA C 60.21 0.00 1 1363 125 125 THR CB C 71.84 0.00 1 1364 125 125 THR CG2 C 18.17 0.00 1 1365 125 125 THR N N 117.83 0.00 1 1366 126 126 CYS H H 8.13 0.00 1 1367 126 126 CYS HA H 5.01 0.00 1 1368 126 126 CYS HB2 H 3.21 0.00 1 1369 126 126 CYS HB3 H 2.72 0.00 1 1370 126 126 CYS C C 172.56 0.00 1 1371 126 126 CYS CA C 54.44 0.00 1 1372 126 126 CYS CB C 44.25 0.00 1 1373 126 126 CYS N N 118.63 0.00 1 1374 127 127 ASP H H 7.96 0.00 1 1375 127 127 ASP HA H 5.12 0.00 1 1376 127 127 ASP HB2 H 2.28 0.00 1 1377 127 127 ASP HB3 H 2.60 0.00 1 1378 127 127 ASP C C 174.82 0.00 1 1379 127 127 ASP CA C 53.50 0.00 1 1380 127 127 ASP CB C 45.60 0.00 1 1381 127 127 ASP N N 115.90 0.00 1 1382 128 128 ASP H H 8.88 0.00 1 1383 128 128 ASP HA H 4.28 0.00 1 1384 128 128 ASP HB2 H 3.19 0.00 1 1385 128 128 ASP HB3 H 2.40 0.00 1 1386 128 128 ASP C C 174.82 0.00 1 1387 128 128 ASP CA C 54.99 0.00 1 1388 128 128 ASP CB C 39.63 0.00 1 1389 128 128 ASP N N 120.83 0.00 1 1390 129 129 TYR H H 8.30 0.00 1 1391 129 129 TYR HA H 3.74 0.00 1 1392 129 129 TYR HB2 H 2.00 0.00 1 1393 129 129 TYR HD1 H 5.58 0.00 3 1394 129 129 TYR HE1 H 6.28 0.00 3 1395 129 129 TYR C C 175.32 0.00 1 1396 129 129 TYR CD1 C 132.30 0.00 3 1397 129 129 TYR CE1 C 116.91 0.00 3 1398 129 129 TYR N N 123.90 0.00 1 1399 130 130 ASN H H 8.11 0.00 1 1400 130 130 ASN HA H 4.45 0.00 1 1401 130 130 ASN HB2 H 3.18 0.00 1 1402 130 130 ASN HB3 H 2.44 0.00 1 1403 130 130 ASN HD21 H 7.75 0.00 1 1404 130 130 ASN HD22 H 6.82 0.00 1 1405 130 130 ASN C C 174.82 0.00 1 1406 130 130 ASN CA C 51.64 0.00 1 1407 130 130 ASN CB C 38.95 0.00 1 1408 130 130 ASN N N 130.09 0.00 1 1409 130 130 ASN ND2 N 113.34 0.00 1 1410 131 131 GLU H H 8.65 0.00 1 1411 131 131 GLU HA H 3.63 0.00 1 1412 131 131 GLU HB2 H 2.01 0.00 2 1413 131 131 GLU HG2 H 2.30 0.00 2 1414 131 131 GLU C C 177.71 0.00 1 1415 131 131 GLU CA C 58.20 0.00 1 1416 131 131 GLU CB C 29.10 0.00 1 1417 131 131 GLU CG C 36.31 0.00 1 1418 131 131 GLU N N 123.98 0.00 1 1419 132 132 LYS H H 8.09 0.00 1 1420 132 132 LYS HA H 4.12 0.00 1 1421 132 132 LYS HB2 H 1.89 0.00 1 1422 132 132 LYS HB3 H 1.98 0.00 1 1423 132 132 LYS HD2 H 1.67 0.00 2 1424 132 132 LYS HD3 H 1.67 0.00 2 1425 132 132 LYS HE3 H 3.02 0.00 1 1426 132 132 LYS HG2 H 1.50 0.00 1 1427 132 132 LYS HG3 H 1.40 0.00 1 1428 132 132 LYS C C 178.44 0.00 1 1429 132 132 LYS CA C 58.50 0.00 1 1430 132 132 LYS CB C 32.59 0.00 1 1431 132 132 LYS CD C 28.78 0.00 1 1432 132 132 LYS CE C 42.38 0.00 1 1433 132 132 LYS CG C 25.58 0.00 1 1434 132 132 LYS N N 117.97 0.00 1 1435 133 133 THR H H 7.11 0.00 1 1436 133 133 THR HA H 4.27 0.00 1 1437 133 133 THR HB H 4.23 0.00 1 1438 133 133 THR HG2 H 1.03 0.00 1 1439 133 133 THR C C 176.43 0.00 1 1440 133 133 THR CA C 61.30 0.00 1 1441 133 133 THR CB C 70.09 0.00 1 1442 133 133 THR CG2 C 22.04 0.00 1 1443 133 133 THR N N 106.65 0.00 1 1444 134 134 GLY H H 8.39 0.00 1 1445 134 134 GLY HA2 H 3.96 0.00 1 1446 134 134 GLY HA3 H 3.60 0.00 1 1447 134 134 GLY C C 173.74 0.00 1 1448 134 134 GLY CA C 46.05 0.00 1 1449 134 134 GLY N N 111.95 0.00 1 1450 135 135 VAL H H 6.95 0.00 1 1451 135 135 VAL HA H 4.41 0.00 1 1452 135 135 VAL HB H 1.97 0.00 1 1453 135 135 VAL HG1 H 0.81 0.00 1 1454 135 135 VAL HG2 H 0.86 0.00 1 1455 135 135 VAL C C 174.85 0.00 1 1456 135 135 VAL CA C 60.72 0.00 1 1457 135 135 VAL CB C 35.49 0.00 1 1458 135 135 VAL CG1 C 20.89 0.00 1 1459 135 135 VAL CG2 C 21.88 0.00 1 1460 135 135 VAL N N 117.43 0.00 1 1461 136 136 TRP H H 8.98 0.00 1 1462 136 136 TRP HA H 4.66 0.00 1 1463 136 136 TRP HB2 H 3.28 0.00 1 1464 136 136 TRP HB3 H 3.44 0.00 1 1465 136 136 TRP HD1 H 7.02 0.00 1 1466 136 136 TRP HE1 H 10.29 0.00 1 1467 136 136 TRP HE3 H 7.11 0.00 1 1468 136 136 TRP HH2 H 6.96 0.00 1 1469 136 136 TRP HZ2 H 7.16 0.00 1 1470 136 136 TRP C C 175.91 0.00 1 1471 136 136 TRP CA C 60.42 0.00 1 1472 136 136 TRP CB C 29.31 0.00 1 1473 136 136 TRP CD1 C 128.20 0.00 1 1474 136 136 TRP CE3 C 122.40 0.00 1 1475 136 136 TRP CH2 C 125.10 0.00 1 1476 136 136 TRP CZ2 C 115.40 0.00 1 1477 136 136 TRP N N 126.31 0.00 1 1478 136 136 TRP NE1 N 131.20 0.00 1 1479 137 137 GLU H H 8.62 0.00 1 1480 137 137 GLU HA H 4.25 0.00 1 1481 137 137 GLU HB2 H 2.20 0.00 1 1482 137 137 GLU HB3 H 2.25 0.00 1 1483 137 137 GLU HG2 H 2.56 0.00 1 1484 137 137 GLU HG3 H 2.20 0.00 1 1485 137 137 GLU C C 177.52 0.00 1 1486 137 137 GLU CA C 58.40 0.00 1 1487 137 137 GLU CB C 31.39 0.00 1 1488 137 137 GLU CG C 37.68 0.00 1 1489 137 137 GLU N N 123.86 0.00 1 1490 138 138 LYS H H 8.27 0.00 1 1491 138 138 LYS HA H 4.85 0.00 1 1492 138 138 LYS HB2 H 1.84 0.00 1 1493 138 138 LYS HB3 H 1.71 0.00 1 1494 138 138 LYS HD3 H 1.59 0.00 1 1495 138 138 LYS HE2 H 3.03 0.00 1 1496 138 138 LYS HE3 H 2.95 0.00 1 1497 138 138 LYS HG2 H 1.45 0.00 2 1498 138 138 LYS HG3 H 1.45 0.00 2 1499 138 138 LYS C C 175.22 0.00 1 1500 138 138 LYS CA C 54.22 0.00 1 1501 138 138 LYS CB C 32.77 0.00 1 1502 138 138 LYS CD C 28.28 0.00 1 1503 138 138 LYS CE C 42.38 0.00 1 1504 138 138 LYS CG C 26.16 0.00 1 1505 138 138 LYS N N 119.83 0.00 1 1506 139 139 ARG H H 7.47 0.00 1 1507 139 139 ARG HA H 5.07 0.00 1 1508 139 139 ARG HB2 H 1.55 0.00 1 1509 139 139 ARG HD2 H 3.30 0.00 1 1510 139 139 ARG HD3 H 2.85 0.00 1 1511 139 139 ARG HE H 6.23 0.00 1 1512 139 139 ARG C C 172.71 0.00 1 1513 139 139 ARG CA C 53.80 0.00 1 1514 139 139 ARG CB C 30.81 0.00 1 1515 139 139 ARG CD C 43.21 0.00 1 1516 139 139 ARG N N 119.20 0.00 1 1517 139 139 ARG NE N 119.65 0.00 1 1518 140 140 LYS H H 8.55 0.00 1 1519 140 140 LYS HA H 4.85 0.00 1 1520 140 140 LYS HB2 H 1.56 0.00 1 1521 140 140 LYS HB3 H 1.34 0.00 1 1522 140 140 LYS C C 174.76 0.00 1 1523 140 140 LYS CA C 55.94 0.00 1 1524 140 140 LYS CB C 34.61 0.00 1 1525 140 140 LYS N N 125.76 0.00 1 1526 141 141 ILE H H 9.03 0.00 1 1527 141 141 ILE HA H 5.08 0.00 1 1528 141 141 ILE HB H 1.91 0.00 1 1529 141 141 ILE HD1 H 0.62 0.00 1 1530 141 141 ILE HG13 H 1.19 0.00 1 1531 141 141 ILE HG2 H 0.71 0.00 1 1532 141 141 ILE C C 173.91 0.00 1 1533 141 141 ILE CA C 57.96 0.00 1 1534 141 141 ILE CB C 38.36 0.00 1 1535 141 141 ILE CD1 C 12.23 0.00 1 1536 141 141 ILE CG1 C 27.81 0.00 1 1537 141 141 ILE CG2 C 18.71 0.00 1 1538 141 141 ILE N N 123.44 0.00 1 1539 142 142 PHE H H 9.38 0.00 1 1540 142 142 PHE HA H 4.92 0.00 1 1541 142 142 PHE HB3 H 2.99 0.00 1 1542 142 142 PHE HD1 H 7.04 0.00 3 1543 142 142 PHE HE1 H 7.30 0.00 3 1544 142 142 PHE C C 174.68 0.00 1 1545 142 142 PHE CA C 56.14 0.00 1 1546 142 142 PHE CB C 39.80 0.00 1 1547 142 142 PHE CD1 C 132.51 0.00 3 1548 142 142 PHE CE1 C 130.94 0.00 3 1549 142 142 PHE N N 127.91 0.00 1 1550 143 143 VAL H H 9.11 0.00 1 1551 143 143 VAL HA H 4.98 0.00 1 1552 143 143 VAL HB H 1.93 0.00 1 1553 143 143 VAL HG1 H 0.85 0.00 1 1554 143 143 VAL HG2 H 0.70 0.00 1 1555 143 143 VAL C C 174.78 0.00 1 1556 143 143 VAL CA C 61.62 0.00 1 1557 143 143 VAL CB C 33.70 0.00 1 1558 143 143 VAL CG1 C 22.00 0.00 1 1559 143 143 VAL CG2 C 21.84 0.00 1 1560 143 143 VAL N N 124.11 0.00 1 1561 144 144 ALA H H 9.08 0.00 1 1562 144 144 ALA HA H 5.30 0.00 1 1563 144 144 ALA HB H 1.07 0.00 1 1564 144 144 ALA C C 175.61 0.00 1 1565 144 144 ALA CA C 50.17 0.00 1 1566 144 144 ALA CB C 22.42 0.00 1 1567 144 144 ALA N N 131.50 0.00 1 1568 145 145 THR H H 8.70 0.00 1 1569 145 145 THR HA H 4.95 0.00 1 1570 145 145 THR HB H 4.07 0.00 1 1571 145 145 THR HG2 H 1.43 0.00 1 1572 145 145 THR C C 174.76 0.00 1 1573 145 145 THR CA C 62.75 0.00 1 1574 145 145 THR CB C 70.60 0.00 1 1575 145 145 THR CG2 C 22.37 0.00 1 1576 145 145 THR N N 119.55 0.00 1 1577 146 146 GLU H H 9.20 0.00 1 1578 146 146 GLU HA H 4.13 0.00 1 1579 146 146 GLU HB2 H 1.93 0.00 1 1580 146 146 GLU HB3 H 1.85 0.00 1 1581 146 146 GLU HG2 H 2.16 0.00 1 1582 146 146 GLU HG3 H 2.03 0.00 1 1583 146 146 GLU C C 175.63 0.00 1 1584 146 146 GLU CA C 58.49 0.00 1 1585 146 146 GLU CB C 30.66 0.00 1 1586 146 146 GLU CG C 36.33 0.00 1 1587 146 146 GLU N N 128.54 0.00 1 1588 147 147 VAL H H 8.22 0.00 1 1589 147 147 VAL HA H 4.24 0.00 1 1590 147 147 VAL HB H 1.87 0.00 1 1591 147 147 VAL HG1 H 0.91 0.00 1 1592 147 147 VAL HG2 H 0.79 0.00 1 1593 147 147 VAL C C 174.65 0.00 1 1594 147 147 VAL CA C 61.37 0.00 1 1595 147 147 VAL CB C 34.08 0.00 1 1596 147 147 VAL CG1 C 21.90 0.00 1 1597 147 147 VAL CG2 C 21.27 0.00 1 1598 147 147 VAL N N 124.93 0.00 1 1599 148 148 LYS H H 8.03 0.00 1 1600 148 148 LYS HA H 4.17 0.00 1 1601 148 148 LYS HB2 H 1.81 0.00 1 1602 148 148 LYS HB3 H 1.67 0.00 1 1603 148 148 LYS HE2 H 2.97 0.00 2 1604 148 148 LYS HE3 H 2.97 0.00 2 1605 148 148 LYS HG2 H 1.48 0.00 1 1606 148 148 LYS HG3 H 1.37 0.00 1 1607 148 148 LYS C C 177.18 0.00 1 1608 148 148 LYS CA C 57.73 0.00 1 1609 148 148 LYS CB C 34.05 0.00 1 1610 148 148 LYS CD C 29.20 0.00 1 1611 148 148 LYS CE C 42.54 0.00 1 1612 148 148 LYS CG C 25.06 0.00 1 1613 148 148 LYS N N 130.52 0.00 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D CBCA(CO)NH' '3D HNCACB' '3D HCCH-TOCSY' '3D HNHA' '3D HNHB' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Cbz-LPAT* _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 1 702 2 LEU H H 7.39 0.00 1 2 702 2 LEU HA H 4.07 0.00 1 3 702 2 LEU HB3 H 1.75 0.00 1 4 702 2 LEU HD1 H 1.00 0.00 1 5 702 2 LEU HD2 H 0.77 0.00 1 6 702 2 LEU HG H 1.41 0.00 1 7 702 2 LEU CA C 51.28 0.00 1 8 702 2 LEU CB C 39.93 0.00 1 9 702 2 LEU CD1 C 21.81 0.00 1 10 702 2 LEU CD2 C 23.63 0.00 1 11 702 2 LEU CG C 24.46 0.00 1 12 702 2 LEU N N 124.40 0.00 1 13 703 3 PRO HA H 4.35 0.00 1 14 703 3 PRO HB2 H 1.59 0.00 1 15 703 3 PRO HB3 H 2.00 0.00 1 16 703 3 PRO HD2 H 3.07 0.00 1 17 703 3 PRO HD3 H 2.81 0.00 1 18 703 3 PRO HG3 H 1.40 0.00 1 19 703 3 PRO C C 175.75 0.00 1 20 703 3 PRO CA C 60.36 0.00 1 21 703 3 PRO CB C 29.32 0.00 1 22 703 3 PRO CD C 47.38 0.00 1 23 703 3 PRO CG C 25.19 0.00 1 24 704 4 ALA H H 8.29 0.00 1 25 704 4 ALA HA H 4.39 0.00 1 26 704 4 ALA HB H 1.02 0.00 1 27 704 4 ALA CA C 49.01 0.00 1 28 704 4 ALA CB C 18.39 0.00 1 29 704 4 ALA N N 120.70 0.00 1 30 705 5 B27 H H 6.82 0.00 1 31 705 5 B27 HA H 3.74 0.00 1 32 705 5 B27 HB H 3.92 0.00 1 33 705 5 B27 HG21 H 1.29 0.00 1 34 705 5 B27 HG22 H 1.29 0.00 1 35 705 5 B27 HG23 H 1.29 0.00 1 36 705 5 B27 CA C 53.54 0.00 1 37 705 5 B27 CB C 66.36 0.00 1 38 705 5 B27 CG2 C 19.82 0.00 1 39 705 5 B27 N N 112.70 0.00 1 stop_ save_