data_19826 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of sortase A from S. aureus in complex with benzo[d]isothiazol-3-one based inhibitor ; _BMRB_accession_number 19826 _BMRB_flat_file_name bmr19826.str _Entry_type original _Submission_date 2014-03-03 _Accession_date 2014-03-03 _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 Dmitry . . 3 Leonchiks Ainars . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 883 "13C chemical shifts" 660 "15N chemical shifts" 148 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-17 original author . stop_ _Original_release_date 2014-11-17 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of sortase A from S. aureus in complex with benzo[d]isothiazol-3-one based inhibitor' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25282649 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaudzems Kristaps . . 2 Zhulenkovs Dmitry . . 3 Leonchiks Ainars . . stop_ _Journal_abbreviation 'Bioorg. Med. Chem.' _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 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'sortase A from S. aureus in complex with benzo[d]isothiazol-3-one based inhibitor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label sortase_A $sortase_A inhibitor_2W7 $entity_2W7 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 16807.176 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 148 _Mol_residue_sequence ; MQAKPQIPKDKSKVAGYIEI PDADIKEPVYPGPATPEQLN RGVSFAEENESLDDQNISIA GHTFIDRPNYQFTNLKAAKK GSMVYFKVGNETRKYKMTSI RDVKPTDVEVLDEQKGKDKQ 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 GLU 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 2015-08-05 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 100.00 148 99.32 99.32 3.25e-102 BMRB 19624 circular_sortase_A 99.32 156 100.00 100.00 1.94e-102 PDB 1IJA "Structure Of Sortase" 100.00 148 99.32 99.32 3.25e-102 PDB 1T2O "Crystal Structure Of Se-Srta, C184-Ala" 98.65 146 97.26 97.26 6.39e-97 PDB 1T2P "Crystal Structure Of Sortase A From Staphylococcus Aureus" 98.65 146 99.32 99.32 2.32e-100 PDB 1T2W "Crystal Structure Of Sortase A In Complex With A Lpetg Peptide" 97.97 145 98.62 98.62 1.81e-98 PDB 2KID "Solution Structure Of The S. Aureus Sortase A-Substrate Complex" 100.00 148 99.32 99.32 3.25e-102 PDB 2MLM "Solution Structure Of Sortase A From S. Aureus In Complex With Benzo[d]isothiazol-3-one Based Inhibitor" 100.00 148 100.00 100.00 2.33e-103 DBJ BAB43619 "sortase [Staphylococcus aureus subsp. aureus N315]" 99.32 206 100.00 100.00 4.95e-102 DBJ BAB58690 "sortase [Staphylococcus aureus subsp. aureus Mu50]" 99.32 206 100.00 100.00 4.95e-102 DBJ BAB96313 "sortase [Staphylococcus aureus subsp. aureus MW2]" 99.32 206 100.00 100.00 4.89e-102 DBJ BAF68698 "sortase A, peptide LPXTG peptidoglycan transferase [Staphylococcus aureus subsp. aureus str. Newman]" 99.32 206 99.32 99.32 6.94e-101 DBJ BAF79395 "sortase [Staphylococcus aureus subsp. aureus Mu3]" 99.32 206 100.00 100.00 4.95e-102 EMBL CAG41587 "sortase A [Staphylococcus aureus subsp. aureus MRSA252]" 99.32 206 100.00 100.00 4.95e-102 EMBL CAG44229 "sortase A [Staphylococcus aureus subsp. aureus MSSA476]" 99.32 206 100.00 100.00 4.89e-102 EMBL CAI82090 "sortase [Staphylococcus aureus RF122]" 99.32 206 97.96 97.96 1.49e-99 EMBL CAQ50958 "sortase [Staphylococcus aureus subsp. aureus ST398]" 99.32 206 99.32 99.32 3.65e-101 EMBL CBI50513 "sortase A [Staphylococcus aureus subsp. aureus TW20]" 99.32 206 99.32 99.32 6.94e-101 GB AAD48437 "sortase [Staphylococcus aureus]" 99.32 206 99.32 99.32 6.94e-101 GB AAW37316 "sortase [Staphylococcus aureus subsp. aureus COL]" 99.32 206 99.32 99.32 6.94e-101 GB ABD22861 "sortase [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 99.32 206 99.32 99.32 6.94e-101 GB ABD31836 "sortase, putative [Staphylococcus aureus subsp. aureus NCTC 8325]" 99.32 206 99.32 99.32 6.94e-101 GB ABQ50328 "sortase family protein [Staphylococcus aureus subsp. aureus JH9]" 99.32 206 100.00 100.00 4.95e-102 REF WP_000759357 "sortase A [Staphylococcus aureus]" 99.32 206 99.32 99.32 3.03e-101 REF WP_000759358 "sortase A [Staphylococcus aureus]" 99.32 206 98.64 99.32 5.28e-101 REF WP_000759359 "MULTISPECIES: sortase A [Bacteria]" 99.32 206 100.00 100.00 4.89e-102 REF WP_000759360 "sortase A [Staphylococcus aureus]" 99.32 206 99.32 99.32 3.06e-101 REF WP_000759361 "sortase A [Staphylococcus aureus]" 99.32 206 99.32 99.32 6.94e-101 stop_ save_ ############# # Ligands # ############# save_2W7 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_2W7 (N-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]ethyl}-2-sulfanylbenzamide)" _BMRB_code 2W7 _PDB_code 2W7 _Molecular_mass 344.471 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons S2 S2 S . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C10 C10 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C11 C11 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? O3 O3 O . 0 . ? N4 N4 N . 0 . ? C14 C14 C . 0 . ? C18 C18 C . 0 . ? C17 C17 C . 0 . ? C19 C19 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C20 C20 C . 0 . ? C26 C26 C . 0 . ? C16 C16 C . 0 . ? H1 H1 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H3 H3 H . 0 . ? H122 H122 H . 0 . ? H121 H121 H . 0 . ? H4 H4 H . 0 . ? HZ12 HZ12 H . 0 . ? HZ11 HZ11 H . 0 . ? HY1 HY1 H . 0 . ? HX22 HX22 H . 0 . ? HX21 HX21 H . 0 . ? HY3 HY3 H . 0 . ? HZ21 HZ21 H . 0 . ? HZ22 HZ22 H . 0 . ? HX31 HX31 H . 0 . ? HX32 HX32 H . 0 . ? HY2 HY2 H . 0 . ? HZ32 HZ32 H . 0 . ? HZ31 HZ31 H . 0 . ? HX12 HX12 H . 0 . ? HX11 HX11 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 SING C19 C23 ? ? SING C19 C17 ? ? SING C23 C25 ? ? SING C23 C24 ? ? SING C25 C20 ? ? SING C24 C14 ? ? SING C17 C16 ? ? SING C17 C18 ? ? SING C16 C20 ? ? SING C20 C26 ? ? DOUB O3 C13 ? ? SING C18 C14 ? ? SING C14 C26 ? ? SING C14 N4 ? ? SING C13 N4 ? ? SING C13 C12 ? ? SING C12 N3 ? ? SING N3 C11 ? ? DOUB C9 C8 ? ? SING C9 C10 ? ? SING C8 C7 ? ? SING C11 C10 ? ? DOUB C11 O2 ? ? DOUB C10 C5 ? ? DOUB C7 C6 ? ? SING C5 C6 ? ? SING C5 S2 ? ? SING S2 H1 ? ? SING C6 H6 ? ? SING C7 H7 ? ? SING C8 H8 ? ? SING C9 H9 ? ? SING N3 H3 ? ? SING C12 H122 ? ? SING C12 H121 ? ? SING N4 H4 ? ? SING C18 HZ12 ? ? SING C18 HZ11 ? ? SING C17 HY1 ? ? SING C19 HX22 ? ? SING C19 HX21 ? ? SING C23 HY3 ? ? SING C24 HZ21 ? ? SING C24 HZ22 ? ? SING C25 HX31 ? ? SING C25 HX32 ? ? SING C20 HY2 ? ? SING C26 HZ32 ? ? SING C26 HZ31 ? ? SING C16 HX12 ? ? SING C16 HX11 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $sortase_A 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 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 $sortase_A 'recombinant technology' . Escherichia coli BL21(DE3) pET23a 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 1.6 mM '[U-100% 13C; U-100% 15N]' N-(adamantan-1-yl)-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)-acetamide 2.4 mM 'natural abundance' D2O 5.0 % '[U-100% 2H]' DMSO 2.4 % '[U-100% 2H]' 'sodium acetate' 20 mM '[U-100% 2H]' 'sodium chloride' 50 mM 'natural abundance' 'calcium chloride' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1b loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.9.0 loop_ _Vendor _Address _Electronic_address 'R. Keller' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version 2.0.2 loop_ _Vendor _Address _Electronic_address 'T. Herrmann, F. Fiorito, J. Volk' . . stop_ loop_ _Task 'data analysis' 'peak picking' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_Inova_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'HCN triple resonance PFG 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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_(F1)-15N,13C-filtered_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (F1)-15N,13C-filtered 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_(F1,F2)-13C,15N-filtered_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (F1,F2)-13C,15N-filtered NOESY' _Sample_label $sample_1 save_ save_2D_(F1,F2)-13C,15N-filtered_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (F1,F2)-13C,15N-filtered TOCSY' _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' 0.1 0.02 M pH 6.0 0.2 pH pressure 1 . atm temperature 298 0.2 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 C 13 protons ppm 4.77 internal indirect . . . 0.251449530 water H 1 protons ppm 4.77 internal direct . . . 1.000000000 water N 15 protons ppm 4.77 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 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 2.107 0.02 1 2 1 1 MET CE C 16.890 0.4 1 3 2 2 GLN HA H 4.368 0.02 1 4 2 2 GLN HB2 H 1.995 0.02 2 5 2 2 GLN HB3 H 2.084 0.02 2 6 2 2 GLN HG2 H 2.072 0.02 2 7 2 2 GLN HG3 H 2.382 0.02 2 8 2 2 GLN C C 175.240 0.4 1 9 2 2 GLN CA C 55.688 0.4 1 10 2 2 GLN CB C 29.642 0.4 1 11 2 2 GLN CG C 33.827 0.4 1 12 3 3 ALA H H 8.499 0.02 1 13 3 3 ALA HA H 4.311 0.02 1 14 3 3 ALA HB H 1.366 0.02 1 15 3 3 ALA C C 177.330 0.4 1 16 3 3 ALA CA C 52.309 0.4 1 17 3 3 ALA CB C 19.368 0.4 1 18 3 3 ALA N N 126.679 0.4 1 19 4 4 LYS H H 8.319 0.02 1 20 4 4 LYS HA H 4.563 0.02 1 21 4 4 LYS HB2 H 1.680 0.02 2 22 4 4 LYS HB3 H 1.844 0.02 2 23 4 4 LYS HG2 H 1.481 0.02 2 24 4 4 LYS CA C 54.090 0.4 1 25 4 4 LYS CB C 32.376 0.4 1 26 4 4 LYS CG C 24.831 0.4 1 27 4 4 LYS CD C 29.410 0.4 1 28 4 4 LYS CE C 41.960 0.4 1 29 4 4 LYS N N 122.322 0.4 1 30 5 5 PRO HA H 4.440 0.02 1 31 5 5 PRO HB2 H 1.729 0.02 2 32 5 5 PRO HB3 H 2.129 0.02 2 33 5 5 PRO HG2 H 1.894 0.02 2 34 5 5 PRO HG3 H 1.961 0.02 2 35 5 5 PRO HD2 H 3.623 0.02 2 36 5 5 PRO HD3 H 3.825 0.02 2 37 5 5 PRO C C 175.750 0.4 1 38 5 5 PRO CA C 63.027 0.4 1 39 5 5 PRO CB C 32.097 0.4 1 40 5 5 PRO CG C 27.465 0.4 1 41 5 5 PRO CD C 50.591 0.4 1 42 6 6 GLN H H 8.300 0.02 1 43 6 6 GLN HA H 4.575 0.02 1 44 6 6 GLN HB2 H 2.037 0.02 2 45 6 6 GLN HB3 H 1.810 0.02 2 46 6 6 GLN HG2 H 2.301 0.02 2 47 6 6 GLN HG3 H 2.351 0.02 2 48 6 6 GLN HE21 H 7.455 0.02 2 49 6 6 GLN HE22 H 6.891 0.02 2 50 6 6 GLN C C 175.530 0.4 1 51 6 6 GLN CA C 54.046 0.4 1 52 6 6 GLN CB C 32.079 0.4 1 53 6 6 GLN CG C 33.457 0.4 1 54 6 6 GLN N N 118.538 0.4 1 55 6 6 GLN NE2 N 112.600 0.4 1 56 7 7 ILE H H 8.583 0.02 1 57 7 7 ILE HA H 4.251 0.02 1 58 7 7 ILE HB H 1.721 0.02 1 59 7 7 ILE HG12 H 0.672 0.02 2 60 7 7 ILE HG13 H 1.614 0.02 2 61 7 7 ILE HG2 H 1.070 0.02 1 62 7 7 ILE HD1 H 0.142 0.02 1 63 7 7 ILE CA C 60.105 0.4 1 64 7 7 ILE CB C 38.994 0.4 1 65 7 7 ILE CG1 C 28.905 0.4 1 66 7 7 ILE CG2 C 16.795 0.4 1 67 7 7 ILE CD1 C 12.153 0.4 1 68 7 7 ILE N N 125.023 0.4 1 69 8 8 PRO HA H 4.259 0.02 1 70 8 8 PRO HB2 H 2.014 0.02 2 71 8 8 PRO HB3 H 2.376 0.02 2 72 8 8 PRO HG2 H 2.004 0.02 2 73 8 8 PRO HG3 H 2.176 0.02 2 74 8 8 PRO HD2 H 3.904 0.02 2 75 8 8 PRO C C 176.970 0.4 1 76 8 8 PRO CA C 64.933 0.4 1 77 8 8 PRO CB C 32.197 0.4 1 78 8 8 PRO CG C 28.070 0.4 1 79 8 8 PRO CD C 50.611 0.4 1 80 9 9 LYS H H 8.225 0.02 1 81 9 9 LYS HA H 4.270 0.02 1 82 9 9 LYS HB2 H 1.778 0.02 2 83 9 9 LYS HB3 H 1.907 0.02 2 84 9 9 LYS HG2 H 1.517 0.02 2 85 9 9 LYS HG3 H 1.582 0.02 2 86 9 9 LYS HD2 H 1.717 0.02 2 87 9 9 LYS HE2 H 3.039 0.02 2 88 9 9 LYS HE3 H 3.039 0.02 2 89 9 9 LYS C C 177.250 0.4 1 90 9 9 LYS CA C 56.435 0.4 1 91 9 9 LYS CB C 32.530 0.4 1 92 9 9 LYS CG C 25.044 0.4 1 93 9 9 LYS CD C 28.668 0.4 1 94 9 9 LYS CE C 42.156 0.4 1 95 9 9 LYS N N 119.660 0.4 1 96 10 10 ASP H H 7.431 0.02 1 97 10 10 ASP HA H 4.604 0.02 1 98 10 10 ASP HB2 H 2.815 0.02 2 99 10 10 ASP HB3 H 2.631 0.02 2 100 10 10 ASP C C 176.650 0.4 1 101 10 10 ASP CA C 53.190 0.4 1 102 10 10 ASP CB C 41.349 0.4 1 103 10 10 ASP N N 118.815 0.4 1 104 11 11 LYS H H 8.493 0.02 1 105 11 11 LYS HA H 3.907 0.02 1 106 11 11 LYS HB2 H 1.785 0.02 2 107 11 11 LYS HB3 H 2.099 0.02 2 108 11 11 LYS HG2 H 1.515 0.02 2 109 11 11 LYS HG3 H 1.659 0.02 2 110 11 11 LYS HD2 H 1.660 0.02 2 111 11 11 LYS HD3 H 1.606 0.02 2 112 11 11 LYS HE2 H 3.149 0.02 2 113 11 11 LYS HE3 H 3.112 0.02 2 114 11 11 LYS C C 175.770 0.4 1 115 11 11 LYS CA C 58.103 0.4 1 116 11 11 LYS CB C 31.758 0.4 1 117 11 11 LYS CG C 25.750 0.4 1 118 11 11 LYS CD C 29.037 0.4 1 119 11 11 LYS CE C 42.365 0.4 1 120 11 11 LYS N N 124.165 0.4 1 121 12 12 SER H H 8.678 0.02 1 122 12 12 SER HA H 4.303 0.02 1 123 12 12 SER HB2 H 3.784 0.02 2 124 12 12 SER HB3 H 4.087 0.02 2 125 12 12 SER C C 174.080 0.4 1 126 12 12 SER CA C 58.527 0.4 1 127 12 12 SER CB C 64.762 0.4 1 128 12 12 SER N N 111.394 0.4 1 129 13 13 LYS H H 7.620 0.02 1 130 13 13 LYS HA H 4.517 0.02 1 131 13 13 LYS HB2 H 1.833 0.02 2 132 13 13 LYS HG2 H 1.474 0.02 2 133 13 13 LYS HG3 H 1.340 0.02 2 134 13 13 LYS HD2 H 1.712 0.02 2 135 13 13 LYS HE2 H 3.035 0.02 2 136 13 13 LYS HE3 H 3.035 0.02 2 137 13 13 LYS C C 174.050 0.4 1 138 13 13 LYS CA C 54.713 0.4 1 139 13 13 LYS CB C 33.820 0.4 1 140 13 13 LYS CG C 25.188 0.4 1 141 13 13 LYS CD C 28.941 0.4 1 142 13 13 LYS CE C 42.152 0.4 1 143 13 13 LYS N N 124.407 0.4 1 144 14 14 VAL H H 7.821 0.02 1 145 14 14 VAL HA H 2.900 0.02 1 146 14 14 VAL HB H 1.719 0.02 1 147 14 14 VAL HG1 H 0.682 0.02 2 148 14 14 VAL HG2 H 0.507 0.02 2 149 14 14 VAL C C 176.720 0.4 1 150 14 14 VAL CA C 63.991 0.4 1 151 14 14 VAL CB C 32.697 0.4 1 152 14 14 VAL CG1 C 23.115 0.4 2 153 14 14 VAL CG2 C 22.275 0.4 2 154 14 14 VAL N N 119.792 0.4 1 155 15 15 ALA H H 9.307 0.02 1 156 15 15 ALA HA H 4.401 0.02 1 157 15 15 ALA HB H 1.449 0.02 1 158 15 15 ALA C C 176.960 0.4 1 159 15 15 ALA CA C 52.340 0.4 1 160 15 15 ALA CB C 21.979 0.4 1 161 15 15 ALA N N 128.347 0.4 1 162 16 16 GLY H H 7.405 0.02 1 163 16 16 GLY HA2 H 4.030 0.02 2 164 16 16 GLY HA3 H 4.157 0.02 2 165 16 16 GLY C C 170.170 0.4 1 166 16 16 GLY CA C 45.522 0.4 1 167 16 16 GLY N N 104.404 0.4 1 168 17 17 TYR H H 8.917 0.02 1 169 17 17 TYR HA H 5.285 0.02 1 170 17 17 TYR HB2 H 2.706 0.02 2 171 17 17 TYR HB3 H 2.812 0.02 2 172 17 17 TYR HD1 H 6.847 0.02 3 173 17 17 TYR HD2 H 6.847 0.02 3 174 17 17 TYR HE1 H 6.705 0.02 3 175 17 17 TYR HE2 H 6.705 0.02 3 176 17 17 TYR C C 174.370 0.4 1 177 17 17 TYR CA C 57.439 0.4 1 178 17 17 TYR CB C 42.924 0.4 1 179 17 17 TYR CD1 C 133.193 0.4 3 180 17 17 TYR CD2 C 133.193 0.4 3 181 17 17 TYR CE1 C 118.224 0.4 3 182 17 17 TYR CE2 C 118.224 0.4 3 183 17 17 TYR N N 117.528 0.4 1 184 18 18 ILE H H 9.468 0.02 1 185 18 18 ILE HA H 5.575 0.02 1 186 18 18 ILE HB H 1.413 0.02 1 187 18 18 ILE HG12 H 0.920 0.02 2 188 18 18 ILE HG13 H 1.414 0.02 2 189 18 18 ILE HG2 H 0.872 0.02 1 190 18 18 ILE HD1 H 0.551 0.02 1 191 18 18 ILE C C 172.860 0.4 1 192 18 18 ILE CA C 57.480 0.4 1 193 18 18 ILE CB C 42.581 0.4 1 194 18 18 ILE CG1 C 29.374 0.4 1 195 18 18 ILE CG2 C 16.895 0.4 1 196 18 18 ILE CD1 C 15.158 0.4 1 197 18 18 ILE N N 123.131 0.4 1 198 19 19 GLU H H 9.336 0.02 1 199 19 19 GLU HA H 5.481 0.02 1 200 19 19 GLU HB2 H 2.136 0.02 2 201 19 19 GLU HG2 H 2.130 0.02 2 202 19 19 GLU HG3 H 2.320 0.02 2 203 19 19 GLU C C 175.910 0.4 1 204 19 19 GLU CA C 54.340 0.4 1 205 19 19 GLU CB C 33.870 0.4 1 206 19 19 GLU CG C 36.427 0.4 1 207 19 19 GLU N N 126.401 0.4 1 208 20 20 ILE H H 8.791 0.02 1 209 20 20 ILE HA H 4.995 0.02 1 210 20 20 ILE HB H 1.877 0.02 1 211 20 20 ILE HG12 H 0.979 0.02 2 212 20 20 ILE HG13 H 1.437 0.02 2 213 20 20 ILE HG2 H 0.741 0.02 1 214 20 20 ILE HD1 H 0.429 0.02 1 215 20 20 ILE CA C 58.423 0.4 1 216 20 20 ILE CB C 39.658 0.4 1 217 20 20 ILE CG1 C 27.982 0.4 1 218 20 20 ILE CG2 C 18.205 0.4 1 219 20 20 ILE CD1 C 15.181 0.4 1 220 20 20 ILE N N 121.571 0.4 1 221 21 21 PRO HA H 4.597 0.02 1 222 21 21 PRO HB2 H 2.202 0.02 2 223 21 21 PRO HB3 H 2.522 0.02 2 224 21 21 PRO HG2 H 2.211 0.02 2 225 21 21 PRO HG3 H 2.337 0.02 2 226 21 21 PRO HD2 H 3.605 0.02 2 227 21 21 PRO HD3 H 4.223 0.02 2 228 21 21 PRO C C 180.260 0.4 1 229 21 21 PRO CA C 66.040 0.4 1 230 21 21 PRO CB C 32.103 0.4 1 231 21 21 PRO CG C 27.439 0.4 1 232 21 21 PRO CD C 50.689 0.4 1 233 22 22 ASP H H 9.847 0.02 1 234 22 22 ASP HA H 4.430 0.02 1 235 22 22 ASP HB2 H 2.436 0.02 2 236 22 22 ASP HB3 H 2.745 0.02 2 237 22 22 ASP C C 175.920 0.4 1 238 22 22 ASP CA C 56.904 0.4 1 239 22 22 ASP CB C 40.129 0.4 1 240 22 22 ASP N N 118.233 0.4 1 241 23 23 ALA H H 7.499 0.02 1 242 23 23 ALA HA H 4.514 0.02 1 243 23 23 ALA HB H 1.140 0.02 1 244 23 23 ALA C C 175.850 0.4 1 245 23 23 ALA CA C 50.045 0.4 1 246 23 23 ALA CB C 21.971 0.4 1 247 23 23 ALA N N 117.465 0.4 1 248 24 24 ASP H H 8.103 0.02 1 249 24 24 ASP HA H 4.317 0.02 1 250 24 24 ASP HB2 H 3.076 0.02 2 251 24 24 ASP HB3 H 2.545 0.02 2 252 24 24 ASP C C 174.610 0.4 1 253 24 24 ASP CA C 55.609 0.4 1 254 24 24 ASP CB C 39.919 0.4 1 255 24 24 ASP N N 119.319 0.4 1 256 25 25 ILE H H 7.081 0.02 1 257 25 25 ILE HA H 4.414 0.02 1 258 25 25 ILE HB H 1.436 0.02 1 259 25 25 ILE HG12 H 1.303 0.02 2 260 25 25 ILE HG13 H 1.712 0.02 2 261 25 25 ILE HG2 H 0.926 0.02 1 262 25 25 ILE HD1 H 0.662 0.02 1 263 25 25 ILE C C 176.540 0.4 1 264 25 25 ILE CA C 60.980 0.4 1 265 25 25 ILE CB C 40.753 0.4 1 266 25 25 ILE CG1 C 28.038 0.4 1 267 25 25 ILE CG2 C 16.439 0.4 1 268 25 25 ILE CD1 C 15.319 0.4 1 269 25 25 ILE N N 116.375 0.4 1 270 26 26 LYS H H 9.440 0.02 1 271 26 26 LYS HA H 5.072 0.02 1 272 26 26 LYS HB2 H 1.895 0.02 2 273 26 26 LYS HB3 H 1.764 0.02 2 274 26 26 LYS HG2 H 1.464 0.02 2 275 26 26 LYS HG3 H 1.309 0.02 2 276 26 26 LYS HD2 H 1.607 0.02 2 277 26 26 LYS HD3 H 1.534 0.02 2 278 26 26 LYS HE2 H 2.833 0.02 2 279 26 26 LYS C C 175.010 0.4 1 280 26 26 LYS CA C 56.936 0.4 1 281 26 26 LYS CB C 33.730 0.4 1 282 26 26 LYS CG C 25.279 0.4 1 283 26 26 LYS CD C 29.639 0.4 1 284 26 26 LYS CE C 41.968 0.4 1 285 26 26 LYS N N 133.878 0.4 1 286 27 27 GLU H H 8.941 0.02 1 287 27 27 GLU HA H 5.242 0.02 1 288 27 27 GLU HB2 H 1.418 0.02 2 289 27 27 GLU HB3 H 2.080 0.02 2 290 27 27 GLU HG2 H 2.006 0.02 2 291 27 27 GLU HG3 H 2.291 0.02 2 292 27 27 GLU CA C 52.440 0.4 1 293 27 27 GLU CB C 34.397 0.4 1 294 27 27 GLU CG C 35.888 0.4 1 295 27 27 GLU N N 123.836 0.4 1 296 28 28 PRO HA H 4.269 0.02 1 297 28 28 PRO HB2 H 1.508 0.02 2 298 28 28 PRO HB3 H 1.943 0.02 2 299 28 28 PRO HG2 H 2.238 0.02 2 300 28 28 PRO HG3 H 2.381 0.02 2 301 28 28 PRO HD2 H 3.911 0.02 2 302 28 28 PRO HD3 H 4.143 0.02 2 303 28 28 PRO C C 174.590 0.4 1 304 28 28 PRO CA C 61.601 0.4 1 305 28 28 PRO CB C 32.693 0.4 1 306 28 28 PRO CG C 27.011 0.4 1 307 28 28 PRO CD C 50.885 0.4 1 308 29 29 VAL H H 8.235 0.02 1 309 29 29 VAL HA H 4.224 0.02 1 310 29 29 VAL HB H 1.158 0.02 1 311 29 29 VAL HG1 H 0.525 0.02 2 312 29 29 VAL HG2 H -0.064 0.02 2 313 29 29 VAL C C 174.930 0.4 1 314 29 29 VAL CA C 60.019 0.4 1 315 29 29 VAL CB C 33.542 0.4 1 316 29 29 VAL CG1 C 21.273 0.4 2 317 29 29 VAL CG2 C 21.316 0.4 2 318 29 29 VAL N N 120.301 0.4 1 319 30 30 TYR H H 9.292 0.02 1 320 30 30 TYR HA H 4.657 0.02 1 321 30 30 TYR HB2 H 2.797 0.02 2 322 30 30 TYR HB3 H 2.916 0.02 2 323 30 30 TYR HD1 H 6.904 0.02 3 324 30 30 TYR HD2 H 6.904 0.02 3 325 30 30 TYR HE1 H 6.575 0.02 3 326 30 30 TYR HE2 H 6.575 0.02 3 327 30 30 TYR CA C 57.678 0.4 1 328 30 30 TYR CB C 38.442 0.4 1 329 30 30 TYR CD1 C 133.311 0.4 3 330 30 30 TYR CD2 C 133.311 0.4 3 331 30 30 TYR CE1 C 117.835 0.4 3 332 30 30 TYR CE2 C 117.835 0.4 3 333 30 30 TYR N N 127.543 0.4 1 334 31 31 PRO HA H 4.501 0.02 1 335 31 31 PRO HB2 H 1.809 0.02 2 336 31 31 PRO HB3 H 2.644 0.02 2 337 31 31 PRO HG2 H 2.536 0.02 2 338 31 31 PRO HG3 H 1.827 0.02 2 339 31 31 PRO HD2 H 3.731 0.02 2 340 31 31 PRO HD3 H 4.550 0.02 2 341 31 31 PRO C C 174.470 0.4 1 342 31 31 PRO CA C 63.901 0.4 1 343 31 31 PRO CB C 33.651 0.4 1 344 31 31 PRO CG C 30.047 0.4 1 345 31 31 PRO CD C 51.741 0.4 1 346 32 32 GLY H H 8.701 0.02 1 347 32 32 GLY HA2 H 3.425 0.02 2 348 32 32 GLY HA3 H 4.264 0.02 2 349 32 32 GLY C C 172.720 0.4 1 350 32 32 GLY CA C 44.575 0.4 1 351 32 32 GLY N N 106.993 0.4 1 352 33 33 PRO HA H 4.037 0.02 1 353 33 33 PRO HB2 H 2.179 0.02 2 354 33 33 PRO HB3 H 2.445 0.02 2 355 33 33 PRO HG2 H 1.953 0.02 2 356 33 33 PRO HG3 H 2.059 0.02 2 357 33 33 PRO HD2 H 3.446 0.02 2 358 33 33 PRO HD3 H 3.646 0.02 2 359 33 33 PRO C C 176.030 0.4 1 360 33 33 PRO CA C 61.581 0.4 1 361 33 33 PRO CB C 35.019 0.4 1 362 33 33 PRO CG C 24.144 0.4 1 363 33 33 PRO CD C 50.027 0.4 1 364 34 34 ALA H H 7.422 0.02 1 365 34 34 ALA HA H 4.280 0.02 1 366 34 34 ALA HB H 1.068 0.02 1 367 34 34 ALA C C 176.520 0.4 1 368 34 34 ALA CA C 51.693 0.4 1 369 34 34 ALA CB C 17.899 0.4 1 370 34 34 ALA N N 123.690 0.4 1 371 35 35 THR H H 7.732 0.02 1 372 35 35 THR HA H 4.673 0.02 1 373 35 35 THR HB H 4.772 0.02 1 374 35 35 THR HG2 H 1.306 0.02 1 375 35 35 THR CA C 59.592 0.4 1 376 35 35 THR CB C 68.387 0.4 1 377 35 35 THR CG2 C 22.724 0.4 1 378 35 35 THR N N 113.816 0.4 1 379 36 36 PRO HA H 4.219 0.02 1 380 36 36 PRO HB2 H 1.923 0.02 2 381 36 36 PRO HB3 H 2.439 0.02 2 382 36 36 PRO C C 178.690 0.4 1 383 36 36 PRO CA C 66.303 0.4 1 384 36 36 PRO CB C 31.644 0.4 1 385 36 36 PRO CG C 25.577 0.4 1 386 36 36 PRO CD C 50.583 0.4 1 387 37 37 GLU H H 8.375 0.02 1 388 37 37 GLU HA H 3.994 0.02 1 389 37 37 GLU HB2 H 1.899 0.02 2 390 37 37 GLU HB3 H 2.033 0.02 2 391 37 37 GLU HG2 H 2.222 0.02 2 392 37 37 GLU HG3 H 2.326 0.02 2 393 37 37 GLU C C 178.900 0.4 1 394 37 37 GLU CA C 59.839 0.4 1 395 37 37 GLU CB C 29.269 0.4 1 396 37 37 GLU CG C 36.845 0.4 1 397 37 37 GLU N N 114.969 0.4 1 398 38 38 GLN H H 7.766 0.02 1 399 38 38 GLN HA H 4.414 0.02 1 400 38 38 GLN HB2 H 2.188 0.02 2 401 38 38 GLN HB3 H 2.155 0.02 2 402 38 38 GLN HG2 H 2.472 0.02 2 403 38 38 GLN HG3 H 2.948 0.02 2 404 38 38 GLN HE21 H 8.221 0.02 2 405 38 38 GLN HE22 H 7.669 0.02 2 406 38 38 GLN C C 178.920 0.4 1 407 38 38 GLN CA C 57.879 0.4 1 408 38 38 GLN CB C 29.175 0.4 1 409 38 38 GLN CG C 32.352 0.4 1 410 38 38 GLN N N 122.421 0.4 1 411 38 38 GLN NE2 N 113.072 0.4 1 412 39 39 LEU H H 8.370 0.02 1 413 39 39 LEU HA H 4.669 0.02 1 414 39 39 LEU HB2 H 1.466 0.02 2 415 39 39 LEU HB3 H 1.012 0.02 2 416 39 39 LEU HG H 1.246 0.02 1 417 39 39 LEU HD1 H 0.113 0.02 2 418 39 39 LEU HD2 H 0.470 0.02 2 419 39 39 LEU C C 178.720 0.4 1 420 39 39 LEU CA C 56.031 0.4 1 421 39 39 LEU CB C 41.341 0.4 1 422 39 39 LEU CG C 27.474 0.4 1 423 39 39 LEU CD1 C 25.576 0.4 2 424 39 39 LEU CD2 C 23.162 0.4 2 425 39 39 LEU N N 117.740 0.4 1 426 40 40 ASN H H 7.433 0.02 1 427 40 40 ASN HA H 4.626 0.02 1 428 40 40 ASN HB2 H 2.920 0.02 2 429 40 40 ASN HB3 H 2.786 0.02 2 430 40 40 ASN HD21 H 6.916 0.02 2 431 40 40 ASN HD22 H 7.639 0.02 2 432 40 40 ASN C C 177.680 0.4 1 433 40 40 ASN CA C 54.958 0.4 1 434 40 40 ASN CB C 38.560 0.4 1 435 40 40 ASN N N 115.479 0.4 1 436 40 40 ASN ND2 N 112.599 0.4 1 437 41 41 ARG H H 7.729 0.02 1 438 41 41 ARG HA H 3.960 0.02 1 439 41 41 ARG HB2 H 1.044 0.02 2 440 41 41 ARG HB3 H 1.463 0.02 2 441 41 41 ARG HG2 H 0.797 0.02 2 442 41 41 ARG HG3 H 1.328 0.02 2 443 41 41 ARG HD2 H 2.565 0.02 2 444 41 41 ARG HD3 H 2.750 0.02 2 445 41 41 ARG C C 176.820 0.4 1 446 41 41 ARG CA C 58.090 0.4 1 447 41 41 ARG CB C 29.361 0.4 1 448 41 41 ARG CG C 27.092 0.4 1 449 41 41 ARG CD C 43.933 0.4 1 450 41 41 ARG N N 121.156 0.4 1 451 42 42 GLY H H 7.796 0.02 1 452 42 42 GLY HA2 H 4.094 0.02 2 453 42 42 GLY HA3 H 3.883 0.02 2 454 42 42 GLY C C 171.230 0.4 1 455 42 42 GLY CA C 46.084 0.4 1 456 42 42 GLY N N 105.805 0.4 1 457 43 43 VAL H H 8.417 0.02 1 458 43 43 VAL HA H 3.742 0.02 1 459 43 43 VAL HB H 1.834 0.02 1 460 43 43 VAL HG1 H 0.096 0.02 2 461 43 43 VAL HG2 H 0.347 0.02 2 462 43 43 VAL C C 175.310 0.4 1 463 43 43 VAL CA C 63.294 0.4 1 464 43 43 VAL CB C 29.968 0.4 1 465 43 43 VAL CG1 C 22.146 0.4 2 466 43 43 VAL CG2 C 20.968 0.4 2 467 43 43 VAL N N 117.074 0.4 1 468 44 44 SER H H 8.076 0.02 1 469 44 44 SER HA H 5.469 0.02 1 470 44 44 SER HB2 H 3.113 0.02 2 471 44 44 SER HB3 H 3.566 0.02 2 472 44 44 SER C C 173.830 0.4 1 473 44 44 SER CA C 57.576 0.4 1 474 44 44 SER CB C 68.363 0.4 1 475 44 44 SER N N 117.433 0.4 1 476 45 45 PHE H H 7.763 0.02 1 477 45 45 PHE HA H 4.844 0.02 1 478 45 45 PHE HB2 H 2.857 0.02 2 479 45 45 PHE HB3 H 3.315 0.02 2 480 45 45 PHE HD1 H 7.358 0.02 3 481 45 45 PHE HD2 H 7.358 0.02 3 482 45 45 PHE HE1 H 6.862 0.02 3 483 45 45 PHE HE2 H 6.862 0.02 3 484 45 45 PHE HZ H 6.617 0.02 1 485 45 45 PHE C C 175.380 0.4 1 486 45 45 PHE CA C 59.256 0.4 1 487 45 45 PHE CB C 38.173 0.4 1 488 45 45 PHE CD1 C 132.861 0.4 3 489 45 45 PHE CD2 C 132.861 0.4 3 490 45 45 PHE CE1 C 130.474 0.4 3 491 45 45 PHE CE2 C 130.474 0.4 3 492 45 45 PHE CZ C 129.105 0.4 1 493 45 45 PHE N N 120.559 0.4 1 494 46 46 ALA H H 7.802 0.02 1 495 46 46 ALA HA H 3.851 0.02 1 496 46 46 ALA HB H 1.230 0.02 1 497 46 46 ALA C C 179.960 0.4 1 498 46 46 ALA CA C 55.518 0.4 1 499 46 46 ALA CB C 18.536 0.4 1 500 46 46 ALA N N 120.994 0.4 1 501 47 47 GLU H H 9.045 0.02 1 502 47 47 GLU HA H 4.641 0.02 1 503 47 47 GLU HB2 H 1.869 0.02 2 504 47 47 GLU HB3 H 2.309 0.02 2 505 47 47 GLU HG2 H 2.076 0.02 2 506 47 47 GLU HG3 H 2.150 0.02 2 507 47 47 GLU C C 176.610 0.4 1 508 47 47 GLU CA C 54.572 0.4 1 509 47 47 GLU CB C 33.717 0.4 1 510 47 47 GLU CG C 37.610 0.4 1 511 47 47 GLU N N 115.261 0.4 1 512 48 48 GLU H H 9.220 0.02 1 513 48 48 GLU HA H 3.605 0.02 1 514 48 48 GLU HB2 H 1.927 0.02 2 515 48 48 GLU HB3 H 1.968 0.02 2 516 48 48 GLU HG2 H 2.170 0.02 2 517 48 48 GLU HG3 H 2.297 0.02 2 518 48 48 GLU C C 176.260 0.4 1 519 48 48 GLU CA C 58.659 0.4 1 520 48 48 GLU CB C 30.345 0.4 1 521 48 48 GLU CG C 35.961 0.4 1 522 48 48 GLU N N 122.843 0.4 1 523 49 49 ASN H H 8.288 0.02 1 524 49 49 ASN HA H 4.813 0.02 1 525 49 49 ASN HB2 H 2.808 0.02 2 526 49 49 ASN HD21 H 7.542 0.02 2 527 49 49 ASN HD22 H 6.873 0.02 2 528 49 49 ASN C C 174.530 0.4 1 529 49 49 ASN CA C 52.322 0.4 1 530 49 49 ASN CB C 37.179 0.4 1 531 49 49 ASN N N 114.278 0.4 1 532 49 49 ASN ND2 N 112.462 0.4 1 533 50 50 GLU H H 6.604 0.02 1 534 50 50 GLU HA H 4.248 0.02 1 535 50 50 GLU HB2 H 2.254 0.02 2 536 50 50 GLU HB3 H 1.430 0.02 2 537 50 50 GLU HG2 H 2.111 0.02 2 538 50 50 GLU HG3 H 1.629 0.02 2 539 50 50 GLU C C 173.650 0.4 1 540 50 50 GLU CA C 55.656 0.4 1 541 50 50 GLU CB C 29.497 0.4 1 542 50 50 GLU CG C 36.231 0.4 1 543 50 50 GLU N N 120.295 0.4 1 544 51 51 SER H H 9.595 0.02 1 545 51 51 SER HA H 4.711 0.02 1 546 51 51 SER HB2 H 3.626 0.02 2 547 51 51 SER HB3 H 3.782 0.02 2 548 51 51 SER C C 174.920 0.4 1 549 51 51 SER CA C 55.810 0.4 1 550 51 51 SER CB C 65.607 0.4 1 551 51 51 SER N N 120.204 0.4 1 552 52 52 LEU H H 8.778 0.02 1 553 52 52 LEU HA H 4.295 0.02 1 554 52 52 LEU HB2 H 1.519 0.02 2 555 52 52 LEU HB3 H 1.838 0.02 2 556 52 52 LEU HG H 1.672 0.02 1 557 52 52 LEU HD1 H 0.829 0.02 2 558 52 52 LEU HD2 H 0.713 0.02 2 559 52 52 LEU C C 177.180 0.4 1 560 52 52 LEU CA C 55.921 0.4 1 561 52 52 LEU CB C 40.169 0.4 1 562 52 52 LEU CG C 27.038 0.4 1 563 52 52 LEU CD1 C 22.851 0.4 2 564 52 52 LEU CD2 C 25.743 0.4 2 565 52 52 LEU N N 123.411 0.4 1 566 53 53 ASP H H 8.261 0.02 1 567 53 53 ASP HA H 4.867 0.02 1 568 53 53 ASP HB2 H 2.848 0.02 2 569 53 53 ASP HB3 H 2.456 0.02 2 570 53 53 ASP C C 176.010 0.4 1 571 53 53 ASP CA C 54.281 0.4 1 572 53 53 ASP CB C 41.950 0.4 1 573 53 53 ASP N N 118.958 0.4 1 574 54 54 ASP H H 7.326 0.02 1 575 54 54 ASP HA H 4.392 0.02 1 576 54 54 ASP HB2 H 2.825 0.02 2 577 54 54 ASP HB3 H 3.035 0.02 2 578 54 54 ASP C C 176.670 0.4 1 579 54 54 ASP CA C 55.256 0.4 1 580 54 54 ASP CB C 40.519 0.4 1 581 54 54 ASP N N 122.643 0.4 1 582 55 55 GLN HA H 3.992 0.02 1 583 55 55 GLN HB2 H 1.968 0.02 2 584 55 55 GLN HB3 H 2.253 0.02 2 585 55 55 GLN HG2 H 2.180 0.02 2 586 55 55 GLN HG3 H 2.598 0.02 2 587 55 55 GLN HE21 H 7.435 0.02 2 588 55 55 GLN HE22 H 6.138 0.02 2 589 55 55 GLN C C 175.280 0.4 1 590 55 55 GLN CA C 59.550 0.4 1 591 55 55 GLN CB C 26.428 0.4 1 592 55 55 GLN CG C 34.113 0.4 1 593 55 55 GLN N N 119.949 0.4 1 594 55 55 GLN NE2 N 110.140 0.4 1 595 56 56 ASN H H 9.272 0.02 1 596 56 56 ASN HA H 5.094 0.02 1 597 56 56 ASN HB2 H 2.820 0.02 2 598 56 56 ASN HD21 H 6.934 0.02 2 599 56 56 ASN HD22 H 6.269 0.02 2 600 56 56 ASN C C 175.060 0.4 1 601 56 56 ASN CA C 51.118 0.4 1 602 56 56 ASN CB C 38.460 0.4 1 603 56 56 ASN N N 115.264 0.4 1 604 56 56 ASN ND2 N 107.846 0.4 1 605 57 57 ILE H H 8.140 0.02 1 606 57 57 ILE HA H 4.276 0.02 1 607 57 57 ILE HB H 1.686 0.02 1 608 57 57 ILE HG12 H 1.091 0.02 2 609 57 57 ILE HG13 H 1.609 0.02 2 610 57 57 ILE HG2 H 0.684 0.02 1 611 57 57 ILE HD1 H 0.950 0.02 1 612 57 57 ILE C C 174.360 0.4 1 613 57 57 ILE CA C 61.017 0.4 1 614 57 57 ILE CB C 38.941 0.4 1 615 57 57 ILE CG1 C 27.578 0.4 1 616 57 57 ILE CG2 C 17.648 0.4 1 617 57 57 ILE CD1 C 14.875 0.4 1 618 57 57 ILE N N 132.871 0.4 1 619 58 58 SER H H 8.370 0.02 1 620 58 58 SER HA H 5.809 0.02 1 621 58 58 SER HB2 H 3.999 0.02 2 622 58 58 SER HB3 H 3.390 0.02 2 623 58 58 SER C C 174.820 0.4 1 624 58 58 SER CA C 57.523 0.4 1 625 58 58 SER CB C 64.172 0.4 1 626 58 58 SER N N 123.550 0.4 1 627 59 59 ILE H H 9.283 0.02 1 628 59 59 ILE HA H 4.257 0.02 1 629 59 59 ILE HB H 1.423 0.02 1 630 59 59 ILE HG12 H 0.473 0.02 2 631 59 59 ILE HG13 H 1.334 0.02 2 632 59 59 ILE HG2 H 0.459 0.02 1 633 59 59 ILE HD1 H 0.201 0.02 1 634 59 59 ILE C C 172.420 0.4 1 635 59 59 ILE CA C 61.282 0.4 1 636 59 59 ILE CB C 42.311 0.4 1 637 59 59 ILE CG1 C 27.750 0.4 1 638 59 59 ILE CG2 C 18.680 0.4 1 639 59 59 ILE CD1 C 14.186 0.4 1 640 59 59 ILE N N 127.136 0.4 1 641 60 60 ALA H H 9.194 0.02 1 642 60 60 ALA HA H 5.626 0.02 1 643 60 60 ALA HB H 0.929 0.02 1 644 60 60 ALA C C 174.470 0.4 1 645 60 60 ALA CA C 49.721 0.4 1 646 60 60 ALA CB C 22.858 0.4 1 647 60 60 ALA N N 129.776 0.4 1 648 61 61 GLY H H 7.993 0.02 1 649 61 61 GLY HA2 H 2.633 0.02 2 650 61 61 GLY HA3 H 4.008 0.02 2 651 61 61 GLY C C 171.770 0.4 1 652 61 61 GLY CA C 44.378 0.4 1 653 61 61 GLY N N 102.548 0.4 1 654 62 62 HIS H H 9.169 0.02 1 655 62 62 HIS HA H 4.648 0.02 1 656 62 62 HIS HB2 H 2.656 0.02 2 657 62 62 HIS HB3 H 2.495 0.02 2 658 62 62 HIS HD2 H 7.085 0.02 1 659 62 62 HIS C C 175.030 0.4 1 660 62 62 HIS CA C 56.512 0.4 1 661 62 62 HIS CB C 32.223 0.4 1 662 62 62 HIS CD2 C 122.331 0.4 1 663 62 62 HIS N N 119.886 0.4 1 664 63 63 THR HA H 4.789 0.02 1 665 63 63 THR HB H 4.179 0.02 1 666 63 63 THR HG2 H 1.278 0.02 1 667 63 63 THR C C 172.790 0.4 1 668 63 63 THR CA C 58.820 0.4 1 669 63 63 THR CB C 68.221 0.4 1 670 63 63 THR CG2 C 21.563 0.4 1 671 63 63 THR N N 125.520 0.4 1 672 64 64 PHE H H 8.787 0.02 1 673 64 64 PHE HA H 5.107 0.02 1 674 64 64 PHE HB2 H 2.862 0.02 2 675 64 64 PHE HB3 H 3.223 0.02 2 676 64 64 PHE HD1 H 7.145 0.02 3 677 64 64 PHE HD2 H 7.145 0.02 3 678 64 64 PHE HE1 H 7.016 0.02 3 679 64 64 PHE HE2 H 7.016 0.02 3 680 64 64 PHE HZ H 6.785 0.02 1 681 64 64 PHE C C 175.960 0.4 1 682 64 64 PHE CA C 55.653 0.4 1 683 64 64 PHE CB C 42.154 0.4 1 684 64 64 PHE CD1 C 131.582 0.4 3 685 64 64 PHE CD2 C 131.582 0.4 3 686 64 64 PHE CE1 C 131.638 0.4 3 687 64 64 PHE CE2 C 131.637 0.4 3 688 64 64 PHE CZ C 128.863 0.4 1 689 64 64 PHE N N 125.400 0.4 1 690 65 65 ILE H H 8.731 0.02 1 691 65 65 ILE HA H 3.997 0.02 1 692 65 65 ILE HB H 1.930 0.02 1 693 65 65 ILE HG12 H 1.493 0.02 2 694 65 65 ILE HG13 H 1.315 0.02 2 695 65 65 ILE HG2 H 0.983 0.02 1 696 65 65 ILE HD1 H 0.898 0.02 1 697 65 65 ILE C C 176.130 0.4 1 698 65 65 ILE CA C 63.293 0.4 1 699 65 65 ILE CB C 38.464 0.4 1 700 65 65 ILE CG1 C 27.793 0.4 1 701 65 65 ILE CG2 C 17.721 0.4 1 702 65 65 ILE CD1 C 13.630 0.4 1 703 65 65 ILE N N 121.692 0.4 1 704 66 66 ASP H H 8.432 0.02 1 705 66 66 ASP HA H 4.610 0.02 1 706 66 66 ASP HB2 H 2.679 0.02 2 707 66 66 ASP HB3 H 2.733 0.02 2 708 66 66 ASP C C 175.730 0.4 1 709 66 66 ASP CA C 54.001 0.4 1 710 66 66 ASP CB C 40.467 0.4 1 711 66 66 ASP N N 117.254 0.4 1 712 67 67 ARG H H 7.789 0.02 1 713 67 67 ARG HA H 4.862 0.02 1 714 67 67 ARG HB2 H 1.737 0.02 2 715 67 67 ARG HB3 H 1.827 0.02 2 716 67 67 ARG HG2 H 1.446 0.02 2 717 67 67 ARG HG3 H 1.446 0.02 2 718 67 67 ARG HD2 H 2.574 0.02 2 719 67 67 ARG C C 172.710 0.4 1 720 67 67 ARG CA C 53.460 0.4 1 721 67 67 ARG CB C 32.134 0.4 1 722 67 67 ARG CG C 25.703 0.4 1 723 67 67 ARG CD C 43.950 0.4 1 724 67 67 ARG N N 119.705 0.4 1 725 68 68 PRO HA H 4.332 0.02 1 726 68 68 PRO HB2 H 1.892 0.02 2 727 68 68 PRO HB3 H 2.341 0.02 2 728 68 68 PRO HG2 H 1.997 0.02 2 729 68 68 PRO HG3 H 1.997 0.02 2 730 68 68 PRO HD2 H 3.507 0.02 2 731 68 68 PRO HD3 H 3.695 0.02 2 732 68 68 PRO C C 176.880 0.4 1 733 68 68 PRO CA C 64.468 0.4 1 734 68 68 PRO CB C 32.411 0.4 1 735 68 68 PRO CG C 27.227 0.4 1 736 68 68 PRO CD C 50.294 0.4 1 737 69 69 ASN H H 8.485 0.02 1 738 69 69 ASN HA H 4.872 0.02 1 739 69 69 ASN HB2 H 2.809 0.02 2 740 69 69 ASN HB3 H 3.136 0.02 2 741 69 69 ASN HD21 H 7.740 0.02 2 742 69 69 ASN HD22 H 7.024 0.02 2 743 69 69 ASN C C 174.510 0.4 1 744 69 69 ASN CA C 53.187 0.4 1 745 69 69 ASN CB C 38.728 0.4 1 746 69 69 ASN N N 113.699 0.4 1 747 69 69 ASN ND2 N 112.412 0.4 1 748 70 70 TYR H H 7.906 0.02 1 749 70 70 TYR HA H 4.673 0.02 1 750 70 70 TYR HB2 H 2.978 0.02 2 751 70 70 TYR HB3 H 3.068 0.02 2 752 70 70 TYR HD1 H 6.960 0.02 3 753 70 70 TYR HD2 H 6.960 0.02 3 754 70 70 TYR HE1 H 6.685 0.02 3 755 70 70 TYR HE2 H 6.685 0.02 3 756 70 70 TYR C C 175.380 0.4 1 757 70 70 TYR CA C 57.518 0.4 1 758 70 70 TYR CB C 40.697 0.4 1 759 70 70 TYR CD1 C 133.475 0.4 3 760 70 70 TYR CD2 C 133.475 0.4 3 761 70 70 TYR CE1 C 118.785 0.4 3 762 70 70 TYR CE2 C 118.785 0.4 3 763 70 70 TYR N N 120.850 0.4 1 764 71 71 GLN H H 9.200 0.02 1 765 71 71 GLN HA H 3.020 0.02 1 766 71 71 GLN HB2 H 1.627 0.02 2 767 71 71 GLN HB3 H 1.557 0.02 2 768 71 71 GLN HG2 H 1.616 0.02 2 769 71 71 GLN HG3 H 1.196 0.02 2 770 71 71 GLN HE21 H 7.336 0.02 2 771 71 71 GLN HE22 H 6.609 0.02 2 772 71 71 GLN C C 175.450 0.4 1 773 71 71 GLN CA C 59.286 0.4 1 774 71 71 GLN CB C 25.185 0.4 1 775 71 71 GLN CG C 33.836 0.4 1 776 71 71 GLN N N 127.817 0.4 1 777 71 71 GLN NE2 N 107.177 0.4 1 778 72 72 PHE H H 8.378 0.02 1 779 72 72 PHE HA H 5.064 0.02 1 780 72 72 PHE HB2 H 2.598 0.02 2 781 72 72 PHE HB3 H 3.481 0.02 2 782 72 72 PHE HD1 H 6.884 0.02 3 783 72 72 PHE HD2 H 6.884 0.02 3 784 72 72 PHE C C 176.550 0.4 1 785 72 72 PHE CA C 52.341 0.4 1 786 72 72 PHE CB C 37.731 0.4 1 787 72 72 PHE CD1 C 129.382 0.4 3 788 72 72 PHE CD2 C 129.382 0.4 3 789 72 72 PHE CE1 C 130.615 0.4 3 790 72 72 PHE CE2 C 130.615 0.4 3 791 72 72 PHE CZ C 130.763 0.4 1 792 72 72 PHE N N 121.430 0.4 1 793 73 73 THR H H 8.853 0.02 1 794 73 73 THR HA H 4.176 0.02 1 795 73 73 THR HB H 4.206 0.02 1 796 73 73 THR HG2 H 1.463 0.02 1 797 73 73 THR C C 175.710 0.4 1 798 73 73 THR CA C 68.104 0.4 1 799 73 73 THR CB C 69.543 0.4 1 800 73 73 THR CG2 C 22.699 0.4 1 801 73 73 THR N N 121.742 0.4 1 802 74 74 ASN H H 9.807 0.02 1 803 74 74 ASN HA H 5.081 0.02 1 804 74 74 ASN HB2 H 2.724 0.02 2 805 74 74 ASN HB3 H 2.990 0.02 2 806 74 74 ASN HD21 H 7.448 0.02 2 807 74 74 ASN HD22 H 6.961 0.02 2 808 74 74 ASN C C 176.690 0.4 1 809 74 74 ASN CA C 52.326 0.4 1 810 74 74 ASN CB C 39.614 0.4 1 811 74 74 ASN N N 117.260 0.4 1 812 74 74 ASN ND2 N 111.775 0.4 1 813 75 75 LEU H H 7.781 0.02 1 814 75 75 LEU HA H 3.455 0.02 1 815 75 75 LEU HB2 H 0.719 0.02 2 816 75 75 LEU HB3 H 1.026 0.02 2 817 75 75 LEU HG H -0.017 0.02 1 818 75 75 LEU HD1 H -0.203 0.02 2 819 75 75 LEU HD2 H -0.498 0.02 2 820 75 75 LEU C C 176.090 0.4 1 821 75 75 LEU CA C 57.548 0.4 1 822 75 75 LEU CB C 41.058 0.4 1 823 75 75 LEU CG C 25.452 0.4 1 824 75 75 LEU CD1 C 23.575 0.4 2 825 75 75 LEU CD2 C 25.450 0.4 2 826 75 75 LEU N N 122.386 0.4 1 827 76 76 LYS H H 7.503 0.02 1 828 76 76 LYS HA H 4.299 0.02 1 829 76 76 LYS HB2 H 1.932 0.02 2 830 76 76 LYS HB3 H 2.034 0.02 2 831 76 76 LYS HG2 H 1.375 0.02 2 832 76 76 LYS HG3 H 1.539 0.02 2 833 76 76 LYS HD2 H 1.778 0.02 2 834 76 76 LYS HE2 H 3.105 0.02 2 835 76 76 LYS HE3 H 3.105 0.02 2 836 76 76 LYS C C 175.780 0.4 1 837 76 76 LYS CA C 57.627 0.4 1 838 76 76 LYS CB C 31.550 0.4 1 839 76 76 LYS CG C 23.552 0.4 1 840 76 76 LYS CD C 29.523 0.4 1 841 76 76 LYS CE C 42.184 0.4 1 842 76 76 LYS N N 112.361 0.4 1 843 77 77 ALA H H 7.872 0.02 1 844 77 77 ALA HA H 4.260 0.02 1 845 77 77 ALA HB H 1.451 0.02 1 846 77 77 ALA C C 178.480 0.4 1 847 77 77 ALA CA C 53.030 0.4 1 848 77 77 ALA CB C 19.412 0.4 1 849 77 77 ALA N N 123.518 0.4 1 850 78 78 ALA H H 8.077 0.02 1 851 78 78 ALA HA H 4.088 0.02 1 852 78 78 ALA HB H 1.253 0.02 1 853 78 78 ALA C C 174.780 0.4 1 854 78 78 ALA CA C 51.953 0.4 1 855 78 78 ALA CB C 19.194 0.4 1 856 78 78 ALA N N 120.458 0.4 1 857 79 79 LYS H H 8.397 0.02 1 858 79 79 LYS HA H 4.577 0.02 1 859 79 79 LYS HB2 H 1.876 0.02 2 860 79 79 LYS HB3 H 1.686 0.02 2 861 79 79 LYS HG2 H 1.345 0.02 2 862 79 79 LYS HG3 H 1.345 0.02 2 863 79 79 LYS HD2 H 1.654 0.02 2 864 79 79 LYS HD3 H 1.654 0.02 2 865 79 79 LYS HE2 H 2.960 0.02 2 866 79 79 LYS C C 176.560 0.4 1 867 79 79 LYS CA C 54.039 0.4 1 868 79 79 LYS CB C 35.860 0.4 1 869 79 79 LYS CG C 23.931 0.4 1 870 79 79 LYS CD C 29.381 0.4 1 871 79 79 LYS CE C 41.910 0.4 1 872 79 79 LYS N N 116.811 0.4 1 873 80 80 LYS H H 8.574 0.02 1 874 80 80 LYS HA H 3.604 0.02 1 875 80 80 LYS HB2 H 1.715 0.02 2 876 80 80 LYS HB3 H 1.715 0.02 2 877 80 80 LYS HG2 H 1.203 0.02 2 878 80 80 LYS HG3 H 1.462 0.02 2 879 80 80 LYS HD2 H 1.727 0.02 2 880 80 80 LYS HD3 H 1.727 0.02 2 881 80 80 LYS HE2 H 3.034 0.02 2 882 80 80 LYS HE3 H 3.034 0.02 2 883 80 80 LYS C C 177.710 0.4 1 884 80 80 LYS CA C 59.783 0.4 1 885 80 80 LYS CB C 31.520 0.4 1 886 80 80 LYS CG C 25.880 0.4 1 887 80 80 LYS CD C 29.597 0.4 1 888 80 80 LYS CE C 41.923 0.4 1 889 80 80 LYS N N 120.563 0.4 1 890 81 81 GLY H H 9.240 0.02 1 891 81 81 GLY HA2 H 3.440 0.02 2 892 81 81 GLY HA3 H 4.571 0.02 2 893 81 81 GLY C C 174.530 0.4 1 894 81 81 GLY CA C 45.080 0.4 1 895 81 81 GLY N N 114.630 0.4 1 896 82 82 SER H H 8.610 0.02 1 897 82 82 SER HA H 4.285 0.02 1 898 82 82 SER HB2 H 3.897 0.02 2 899 82 82 SER HB3 H 4.075 0.02 2 900 82 82 SER C C 173.990 0.4 1 901 82 82 SER CA C 61.863 0.4 1 902 82 82 SER CB C 63.409 0.4 1 903 82 82 SER N N 119.022 0.4 1 904 83 83 MET H H 8.486 0.02 1 905 83 83 MET HA H 5.123 0.02 1 906 83 83 MET HB2 H 1.970 0.02 2 907 83 83 MET HB3 H 1.641 0.02 2 908 83 83 MET HG2 H 2.628 0.02 2 909 83 83 MET HG3 H 2.792 0.02 2 910 83 83 MET HE H 1.891 0.02 1 911 83 83 MET C C 176.200 0.4 1 912 83 83 MET CA C 53.772 0.4 1 913 83 83 MET CB C 32.105 0.4 1 914 83 83 MET CG C 32.129 0.4 1 915 83 83 MET CE C 15.480 0.4 1 916 83 83 MET N N 122.063 0.4 1 917 84 84 VAL H H 8.784 0.02 1 918 84 84 VAL HA H 4.438 0.02 1 919 84 84 VAL HB H 1.647 0.02 1 920 84 84 VAL HG1 H 0.653 0.02 2 921 84 84 VAL HG2 H 0.629 0.02 2 922 84 84 VAL C C 173.730 0.4 1 923 84 84 VAL CA C 60.769 0.4 1 924 84 84 VAL CB C 35.552 0.4 1 925 84 84 VAL CG1 C 20.838 0.4 2 926 84 84 VAL CG2 C 21.651 0.4 2 927 84 84 VAL N N 121.268 0.4 1 928 85 85 TYR H H 9.296 0.02 1 929 85 85 TYR HA H 5.688 0.02 1 930 85 85 TYR HB2 H 3.002 0.02 2 931 85 85 TYR HB3 H 2.868 0.02 2 932 85 85 TYR HD1 H 6.993 0.02 3 933 85 85 TYR HD2 H 6.993 0.02 3 934 85 85 TYR HE1 H 6.669 0.02 3 935 85 85 TYR HE2 H 6.669 0.02 3 936 85 85 TYR C C 174.790 0.4 1 937 85 85 TYR CA C 55.812 0.4 1 938 85 85 TYR CB C 40.740 0.4 1 939 85 85 TYR CD1 C 133.426 0.4 3 940 85 85 TYR CD2 C 133.426 0.4 3 941 85 85 TYR CE1 C 117.804 0.4 3 942 85 85 TYR CE2 C 117.804 0.4 3 943 85 85 TYR N N 123.674 0.4 1 944 86 86 PHE H H 9.665 0.02 1 945 86 86 PHE HA H 5.997 0.02 1 946 86 86 PHE HB2 H 2.891 0.02 2 947 86 86 PHE HB3 H 3.555 0.02 2 948 86 86 PHE HD1 H 7.313 0.02 3 949 86 86 PHE HD2 H 7.313 0.02 3 950 86 86 PHE HZ H 6.916 0.02 1 951 86 86 PHE C C 173.530 0.4 1 952 86 86 PHE CA C 53.702 0.4 1 953 86 86 PHE CB C 42.873 0.4 1 954 86 86 PHE CD1 C 131.049 0.4 3 955 86 86 PHE CD2 C 131.049 0.4 3 956 86 86 PHE CE1 C 130.788 0.4 3 957 86 86 PHE CE2 C 130.608 0.4 3 958 86 86 PHE CZ C 127.768 0.4 1 959 86 86 PHE N N 125.339 0.4 1 960 87 87 LYS H H 9.434 0.02 1 961 87 87 LYS HA H 5.163 0.02 1 962 87 87 LYS HB2 H 1.922 0.02 2 963 87 87 LYS HB3 H 1.738 0.02 2 964 87 87 LYS HG2 H 1.298 0.02 2 965 87 87 LYS HG3 H 1.453 0.02 2 966 87 87 LYS HD2 H 1.660 0.02 2 967 87 87 LYS HD3 H 1.660 0.02 2 968 87 87 LYS HE2 H 2.966 0.02 2 969 87 87 LYS HE3 H 2.966 0.02 2 970 87 87 LYS C C 175.040 0.4 1 971 87 87 LYS CA C 55.362 0.4 1 972 87 87 LYS CB C 34.381 0.4 1 973 87 87 LYS CG C 25.440 0.4 1 974 87 87 LYS CD C 29.970 0.4 1 975 87 87 LYS CE C 42.520 0.4 1 976 87 87 LYS N N 130.196 0.4 1 977 88 88 VAL H H 8.072 0.02 1 978 88 88 VAL HA H 4.374 0.02 1 979 88 88 VAL HB H 1.649 0.02 1 980 88 88 VAL HG1 H 0.586 0.02 2 981 88 88 VAL HG2 H 0.461 0.02 2 982 88 88 VAL C C 175.770 0.4 1 983 88 88 VAL CA C 59.360 0.4 1 984 88 88 VAL CB C 33.952 0.4 1 985 88 88 VAL CG1 C 19.209 0.4 2 986 88 88 VAL CG2 C 21.425 0.4 2 987 88 88 VAL N N 121.182 0.4 1 988 89 89 GLY H H 9.071 0.02 1 989 89 89 GLY HA2 H 3.694 0.02 2 990 89 89 GLY HA3 H 3.872 0.02 2 991 89 89 GLY C C 175.140 0.4 1 992 89 89 GLY CA C 47.237 0.4 1 993 89 89 GLY N N 115.699 0.4 1 994 90 90 ASN H H 9.015 0.02 1 995 90 90 ASN HA H 4.790 0.02 1 996 90 90 ASN HB2 H 2.798 0.02 2 997 90 90 ASN HB3 H 2.932 0.02 2 998 90 90 ASN HD21 H 7.580 0.02 2 999 90 90 ASN HD22 H 6.914 0.02 2 1000 90 90 ASN C C 174.960 0.4 1 1001 90 90 ASN CA C 53.126 0.4 1 1002 90 90 ASN CB C 38.672 0.4 1 1003 90 90 ASN N N 124.843 0.4 1 1004 90 90 ASN ND2 N 112.456 0.4 1 1005 91 91 GLU H H 8.459 0.02 1 1006 91 91 GLU HA H 4.614 0.02 1 1007 91 91 GLU HB2 H 2.102 0.02 2 1008 91 91 GLU HB3 H 2.139 0.02 2 1009 91 91 GLU HG2 H 2.263 0.02 2 1010 91 91 GLU HG3 H 2.210 0.02 2 1011 91 91 GLU C C 175.740 0.4 1 1012 91 91 GLU CA C 55.763 0.4 1 1013 91 91 GLU CB C 32.505 0.4 1 1014 91 91 GLU CG C 36.392 0.4 1 1015 91 91 GLU N N 121.207 0.4 1 1016 92 92 THR H H 8.755 0.02 1 1017 92 92 THR HA H 4.662 0.02 1 1018 92 92 THR HB H 4.027 0.02 1 1019 92 92 THR HG2 H 1.145 0.02 1 1020 92 92 THR C C 174.150 0.4 1 1021 92 92 THR CA C 62.719 0.4 1 1022 92 92 THR CB C 69.590 0.4 1 1023 92 92 THR CG2 C 21.910 0.4 1 1024 92 92 THR N N 120.456 0.4 1 1025 93 93 ARG H H 9.333 0.02 1 1026 93 93 ARG HA H 4.512 0.02 1 1027 93 93 ARG HB2 H 2.344 0.02 2 1028 93 93 ARG HB3 H 1.944 0.02 2 1029 93 93 ARG HG2 H 1.710 0.02 2 1030 93 93 ARG HG3 H 1.739 0.02 2 1031 93 93 ARG HD2 H 3.151 0.02 2 1032 93 93 ARG HD3 H 3.383 0.02 2 1033 93 93 ARG C C 174.530 0.4 1 1034 93 93 ARG CA C 56.040 0.4 1 1035 93 93 ARG CB C 32.703 0.4 1 1036 93 93 ARG CG C 27.985 0.4 1 1037 93 93 ARG CD C 44.465 0.4 1 1038 93 93 ARG N N 129.018 0.4 1 1039 94 94 LYS H H 8.415 0.02 1 1040 94 94 LYS HA H 5.116 0.02 1 1041 94 94 LYS HB2 H 1.727 0.02 2 1042 94 94 LYS HB3 H 1.533 0.02 2 1043 94 94 LYS HG2 H 1.378 0.02 2 1044 94 94 LYS HG3 H 1.378 0.02 2 1045 94 94 LYS HD2 H 1.669 0.02 2 1046 94 94 LYS HD3 H 1.782 0.02 2 1047 94 94 LYS HE2 H 2.930 0.02 2 1048 94 94 LYS HE3 H 2.930 0.02 2 1049 94 94 LYS C C 174.680 0.4 1 1050 94 94 LYS CA C 55.194 0.4 1 1051 94 94 LYS CB C 35.582 0.4 1 1052 94 94 LYS CG C 25.200 0.4 1 1053 94 94 LYS CD C 29.823 0.4 1 1054 94 94 LYS CE C 41.951 0.4 1 1055 94 94 LYS N N 122.361 0.4 1 1056 95 95 TYR H H 9.063 0.02 1 1057 95 95 TYR HA H 5.068 0.02 1 1058 95 95 TYR HB2 H 2.300 0.02 2 1059 95 95 TYR HB3 H 2.410 0.02 2 1060 95 95 TYR HD1 H 6.792 0.02 3 1061 95 95 TYR HD2 H 6.792 0.02 3 1062 95 95 TYR HE1 H 6.513 0.02 3 1063 95 95 TYR HE2 H 6.513 0.02 3 1064 95 95 TYR C C 173.340 0.4 1 1065 95 95 TYR CA C 55.226 0.4 1 1066 95 95 TYR CB C 43.500 0.4 1 1067 95 95 TYR CD1 C 133.617 0.4 3 1068 95 95 TYR CD2 C 133.617 0.4 3 1069 95 95 TYR CE1 C 117.842 0.4 3 1070 95 95 TYR CE2 C 117.842 0.4 3 1071 95 95 TYR N N 119.716 0.4 1 1072 96 96 LYS H H 8.997 0.02 1 1073 96 96 LYS HA H 5.110 0.02 1 1074 96 96 LYS HB2 H 1.683 0.02 2 1075 96 96 LYS HB3 H 1.477 0.02 2 1076 96 96 LYS HG2 H 1.298 0.02 2 1077 96 96 LYS HG3 H 1.298 0.02 2 1078 96 96 LYS HD2 H 1.666 0.02 2 1079 96 96 LYS HD3 H 1.666 0.02 2 1080 96 96 LYS HE2 H 2.950 0.02 2 1081 96 96 LYS HE3 H 2.950 0.02 2 1082 96 96 LYS C C 176.800 0.4 1 1083 96 96 LYS CA C 54.248 0.4 1 1084 96 96 LYS CB C 36.440 0.4 1 1085 96 96 LYS CG C 24.850 0.4 1 1086 96 96 LYS CD C 29.970 0.4 1 1087 96 96 LYS CE C 42.310 0.4 1 1088 96 96 LYS N N 119.676 0.4 1 1089 97 97 MET H H 9.234 0.02 1 1090 97 97 MET HA H 4.566 0.02 1 1091 97 97 MET HB2 H 2.290 0.02 2 1092 97 97 MET HB3 H 2.290 0.02 2 1093 97 97 MET HG2 H 2.398 0.02 2 1094 97 97 MET HG3 H 2.398 0.02 2 1095 97 97 MET HE H 1.610 0.02 1 1096 97 97 MET C C 176.090 0.4 1 1097 97 97 MET CA C 57.123 0.4 1 1098 97 97 MET CB C 32.490 0.4 1 1099 97 97 MET CG C 32.955 0.4 1 1100 97 97 MET CE C 17.150 0.4 1 1101 97 97 MET N N 125.305 0.4 1 1102 98 98 THR H H 10.168 0.02 1 1103 98 98 THR HA H 4.569 0.02 1 1104 98 98 THR HB H 4.266 0.02 1 1105 98 98 THR HG2 H 1.328 0.02 1 1106 98 98 THR C C 173.850 0.4 1 1107 98 98 THR CA C 62.730 0.4 1 1108 98 98 THR CB C 70.844 0.4 1 1109 98 98 THR CG2 C 22.573 0.4 1 1110 98 98 THR N N 120.886 0.4 1 1111 99 99 SER H H 7.853 0.02 1 1112 99 99 SER HA H 4.632 0.02 1 1113 99 99 SER HB2 H 3.597 0.02 2 1114 99 99 SER HB3 H 3.728 0.02 2 1115 99 99 SER CA C 58.227 0.4 1 1116 99 99 SER CB C 64.728 0.4 1 1117 99 99 SER N N 115.211 0.4 1 1118 100 100 ILE H H 8.117 0.02 1 1119 100 100 ILE HA H 4.702 0.02 1 1120 100 100 ILE HB H 1.384 0.02 1 1121 100 100 ILE HG12 H 0.897 0.02 2 1122 100 100 ILE HG13 H 1.265 0.02 2 1123 100 100 ILE HG2 H 0.053 0.02 1 1124 100 100 ILE HD1 H 0.756 0.02 1 1125 100 100 ILE C C 175.820 0.4 1 1126 100 100 ILE CA C 61.004 0.4 1 1127 100 100 ILE CB C 41.608 0.4 1 1128 100 100 ILE CG1 C 27.371 0.4 1 1129 100 100 ILE CG2 C 16.749 0.4 1 1130 100 100 ILE CD1 C 14.336 0.4 1 1131 100 100 ILE N N 125.517 0.4 1 1132 101 101 ARG H H 8.805 0.02 1 1133 101 101 ARG HA H 4.708 0.02 1 1134 101 101 ARG HB2 H 1.596 0.02 2 1135 101 101 ARG HB3 H 1.744 0.02 2 1136 101 101 ARG HG2 H 1.309 0.02 2 1137 101 101 ARG HG3 H 1.445 0.02 2 1138 101 101 ARG HD2 H 3.081 0.02 2 1139 101 101 ARG HD3 H 2.964 0.02 2 1140 101 101 ARG C C 173.570 0.4 1 1141 101 101 ARG CA C 54.861 0.4 1 1142 101 101 ARG CB C 33.844 0.4 1 1143 101 101 ARG CG C 26.376 0.4 1 1144 101 101 ARG CD C 43.811 0.4 1 1145 101 101 ARG N N 124.429 0.4 1 1146 102 102 ASP H H 8.393 0.02 1 1147 102 102 ASP HA H 5.265 0.02 1 1148 102 102 ASP HB2 H 2.532 0.02 2 1149 102 102 ASP HB3 H 2.677 0.02 2 1150 102 102 ASP C C 175.910 0.4 1 1151 102 102 ASP CA C 54.192 0.4 1 1152 102 102 ASP CB C 42.057 0.4 1 1153 102 102 ASP N N 121.743 0.4 1 1154 103 103 VAL H H 9.200 0.02 1 1155 103 103 VAL HA H 4.753 0.02 1 1156 103 103 VAL HB H 2.569 0.02 1 1157 103 103 VAL HG1 H 0.725 0.02 2 1158 103 103 VAL HG2 H 0.863 0.02 2 1159 103 103 VAL CA C 60.180 0.4 1 1160 103 103 VAL CB C 34.781 0.4 1 1161 103 103 VAL CG1 C 19.996 0.4 2 1162 103 103 VAL CG2 C 21.950 0.4 2 1163 103 103 VAL N N 123.458 0.4 1 1164 105 105 PRO HA H 4.388 0.02 1 1165 105 105 PRO HB2 H 2.126 0.02 2 1166 105 105 PRO HB3 H 2.458 0.02 2 1167 105 105 PRO HG3 H 1.991 0.02 2 1168 105 105 PRO HD2 H 3.590 0.02 2 1169 105 105 PRO HD3 H 4.186 0.02 2 1170 105 105 PRO CA C 63.347 0.4 1 1171 105 105 PRO CB C 32.699 0.4 1 1172 105 105 PRO CG C 27.180 0.4 1 1173 105 105 PRO CD C 51.541 0.4 1 1174 106 106 THR H H 6.681 0.02 1 1175 106 106 THR HA H 4.258 0.02 1 1176 106 106 THR HB H 4.593 0.02 1 1177 106 106 THR HG2 H 1.207 0.02 1 1178 106 106 THR C C 175.040 0.4 1 1179 106 106 THR CA C 60.672 0.4 1 1180 106 106 THR CB C 68.779 0.4 1 1181 106 106 THR CG2 C 22.118 0.4 1 1182 106 106 THR N N 100.190 0.4 1 1183 107 107 ASP H H 7.671 0.02 1 1184 107 107 ASP HA H 4.960 0.02 1 1185 107 107 ASP HB2 H 2.820 0.02 2 1186 107 107 ASP HB3 H 2.912 0.02 2 1187 107 107 ASP C C 176.660 0.4 1 1188 107 107 ASP CA C 55.029 0.4 1 1189 107 107 ASP CB C 39.480 0.4 1 1190 107 107 ASP N N 126.302 0.4 1 1191 108 108 VAL H H 8.066 0.02 1 1192 108 108 VAL HA H 3.949 0.02 1 1193 108 108 VAL HB H 2.259 0.02 1 1194 108 108 VAL HG1 H 0.929 0.02 2 1195 108 108 VAL HG2 H 0.959 0.02 2 1196 108 108 VAL C C 177.490 0.4 1 1197 108 108 VAL CA C 63.284 0.4 1 1198 108 108 VAL CB C 31.781 0.4 1 1199 108 108 VAL CG1 C 19.129 0.4 2 1200 108 108 VAL CG2 C 21.670 0.4 2 1201 108 108 VAL N N 116.378 0.4 1 1202 109 109 GLU H H 9.121 0.02 1 1203 109 109 GLU HA H 4.260 0.02 1 1204 109 109 GLU HB2 H 2.010 0.02 2 1205 109 109 GLU HB3 H 2.055 0.02 2 1206 109 109 GLU HG2 H 2.247 0.02 2 1207 109 109 GLU HG3 H 2.247 0.02 2 1208 109 109 GLU C C 176.140 0.4 1 1209 109 109 GLU CA C 58.060 0.4 1 1210 109 109 GLU CB C 28.643 0.4 1 1211 109 109 GLU CG C 36.173 0.4 1 1212 110 110 VAL H H 7.585 0.02 1 1213 110 110 VAL HA H 3.893 0.02 1 1214 110 110 VAL HB H 2.162 0.02 1 1215 110 110 VAL HG1 H 0.953 0.02 2 1216 110 110 VAL HG2 H 0.977 0.02 2 1217 110 110 VAL C C 176.870 0.4 1 1218 110 110 VAL CA C 63.867 0.4 1 1219 110 110 VAL CB C 31.664 0.4 1 1220 110 110 VAL CG1 C 19.968 0.4 2 1221 110 110 VAL CG2 C 21.659 0.4 2 1222 110 110 VAL N N 116.420 0.4 1 1223 111 111 LEU HA H 4.206 0.02 1 1224 111 111 LEU HB2 H 1.582 0.02 2 1225 111 111 LEU HB3 H 1.764 0.02 2 1226 111 111 LEU HG H 1.482 0.02 1 1227 111 111 LEU HD1 H 0.824 0.02 2 1228 111 111 LEU HD2 H 0.724 0.02 2 1229 111 111 LEU C C 178.110 0.4 1 1230 111 111 LEU CA C 54.651 0.4 1 1231 111 111 LEU CB C 41.509 0.4 1 1232 111 111 LEU CG C 26.882 0.4 1 1233 111 111 LEU CD1 C 25.265 0.4 2 1234 111 111 LEU CD2 C 22.320 0.4 2 1235 111 111 LEU N N 119.022 0.4 1 1236 112 112 ASP H H 7.628 0.02 1 1237 112 112 ASP HA H 4.562 0.02 1 1238 112 112 ASP HB2 H 2.719 0.02 2 1239 112 112 ASP HB3 H 2.719 0.02 2 1240 112 112 ASP C C 177.040 0.4 1 1241 112 112 ASP CA C 55.007 0.4 1 1242 112 112 ASP CB C 41.168 0.4 1 1243 112 112 ASP N N 120.959 0.4 1 1244 113 113 GLU H H 8.703 0.02 1 1245 113 113 GLU HA H 4.638 0.02 1 1246 113 113 GLU HB2 H 2.035 0.02 2 1247 113 113 GLU HB3 H 1.897 0.02 2 1248 113 113 GLU HG2 H 2.278 0.02 2 1249 113 113 GLU HG3 H 2.405 0.02 2 1250 113 113 GLU C C 177.250 0.4 1 1251 113 113 GLU CA C 55.922 0.4 1 1252 113 113 GLU CB C 31.638 0.4 1 1253 113 113 GLU CG C 36.418 0.4 1 1254 113 113 GLU N N 120.673 0.4 1 1255 114 114 GLN H H 8.516 0.02 1 1256 114 114 GLN HA H 4.357 0.02 1 1257 114 114 GLN HB2 H 1.740 0.02 2 1258 114 114 GLN HB3 H 1.874 0.02 2 1259 114 114 GLN HG2 H 2.230 0.02 2 1260 114 114 GLN HG3 H 2.275 0.02 2 1261 114 114 GLN HE21 H 7.369 0.02 2 1262 114 114 GLN HE22 H 6.786 0.02 2 1263 114 114 GLN C C 175.220 0.4 1 1264 114 114 GLN CA C 53.657 0.4 1 1265 114 114 GLN CB C 28.340 0.4 1 1266 114 114 GLN CG C 33.197 0.4 1 1267 114 114 GLN N N 124.108 0.4 1 1268 114 114 GLN NE2 N 113.469 0.4 1 1269 115 115 LYS H H 8.228 0.02 1 1270 115 115 LYS HA H 4.021 0.02 1 1271 115 115 LYS HB2 H 1.750 0.02 2 1272 115 115 LYS HB3 H 1.750 0.02 2 1273 115 115 LYS HG2 H 1.461 0.02 2 1274 115 115 LYS HG3 H 1.381 0.02 2 1275 115 115 LYS HD2 H 1.655 0.02 2 1276 115 115 LYS HD3 H 1.655 0.02 2 1277 115 115 LYS HE2 H 2.990 0.02 2 1278 115 115 LYS CA C 57.685 0.4 1 1279 115 115 LYS CB C 32.359 0.4 1 1280 115 115 LYS CG C 24.945 0.4 1 1281 115 115 LYS CD C 29.077 0.4 1 1282 115 115 LYS CE C 42.167 0.4 1 1283 115 115 LYS N N 122.057 0.4 1 1284 116 116 GLY H H 8.739 0.02 1 1285 116 116 GLY HA2 H 4.100 0.02 2 1286 116 116 GLY HA3 H 3.786 0.02 2 1287 116 116 GLY C C 174.220 0.4 1 1288 116 116 GLY CA C 45.392 0.4 1 1289 116 116 GLY N N 111.583 0.4 1 1290 117 117 LYS H H 7.562 0.02 1 1291 117 117 LYS HA H 4.483 0.02 1 1292 117 117 LYS HB2 H 1.926 0.02 2 1293 117 117 LYS HB3 H 1.808 0.02 2 1294 117 117 LYS HG2 H 1.271 0.02 2 1295 117 117 LYS HG3 H 1.391 0.02 2 1296 117 117 LYS HD2 H 1.602 0.02 2 1297 117 117 LYS HD3 H 1.602 0.02 2 1298 117 117 LYS HE2 H 2.968 0.02 2 1299 117 117 LYS C C 176.280 0.4 1 1300 117 117 LYS CA C 55.070 0.4 1 1301 117 117 LYS CB C 33.843 0.4 1 1302 117 117 LYS CG C 25.146 0.4 1 1303 117 117 LYS CD C 28.613 0.4 1 1304 117 117 LYS CE C 42.224 0.4 1 1305 117 117 LYS N N 119.104 0.4 1 1306 118 118 ASP H H 8.163 0.02 1 1307 118 118 ASP HA H 4.581 0.02 1 1308 118 118 ASP HB2 H 2.490 0.02 2 1309 118 118 ASP HB3 H 2.935 0.02 2 1310 118 118 ASP C C 176.570 0.4 1 1311 118 118 ASP CA C 54.828 0.4 1 1312 118 118 ASP CB C 41.630 0.4 1 1313 118 118 ASP N N 119.595 0.4 1 1314 119 119 LYS H H 8.935 0.02 1 1315 119 119 LYS HA H 4.652 0.02 1 1316 119 119 LYS HB2 H 1.875 0.02 2 1317 119 119 LYS HB3 H 2.416 0.02 2 1318 119 119 LYS HG2 H 1.546 0.02 2 1319 119 119 LYS HG3 H 1.803 0.02 2 1320 119 119 LYS HD2 H 1.803 0.02 2 1321 119 119 LYS HD3 H 1.803 0.02 2 1322 119 119 LYS HE2 H 2.919 0.02 2 1323 119 119 LYS C C 175.840 0.4 1 1324 119 119 LYS CA C 58.059 0.4 1 1325 119 119 LYS CB C 32.959 0.4 1 1326 119 119 LYS CG C 26.739 0.4 1 1327 119 119 LYS CD C 29.506 0.4 1 1328 119 119 LYS CE C 42.488 0.4 1 1329 119 119 LYS N N 121.920 0.4 1 1330 120 120 GLN H H 9.537 0.02 1 1331 120 120 GLN HA H 5.746 0.02 1 1332 120 120 GLN HB2 H 1.940 0.02 2 1333 120 120 GLN HB3 H 1.940 0.02 2 1334 120 120 GLN HG2 H 2.092 0.02 2 1335 120 120 GLN HG3 H 2.443 0.02 2 1336 120 120 GLN HE21 H 6.274 0.02 2 1337 120 120 GLN HE22 H 6.519 0.02 2 1338 120 120 GLN C C 174.440 0.4 1 1339 120 120 GLN CA C 53.930 0.4 1 1340 120 120 GLN CB C 34.366 0.4 1 1341 120 120 GLN CG C 32.957 0.4 1 1342 120 120 GLN N N 116.152 0.4 1 1343 120 120 GLN NE2 N 112.610 0.4 1 1344 121 121 LEU H H 8.921 0.02 1 1345 121 121 LEU HA H 5.266 0.02 1 1346 121 121 LEU HB2 H 0.824 0.02 2 1347 121 121 LEU HB3 H 0.824 0.02 2 1348 121 121 LEU HG H 0.171 0.02 1 1349 121 121 LEU HD1 H 0.267 0.02 2 1350 121 121 LEU HD2 H 0.014 0.02 2 1351 121 121 LEU C C 176.490 0.4 1 1352 121 121 LEU CA C 52.743 0.4 1 1353 121 121 LEU CB C 45.256 0.4 1 1354 121 121 LEU CG C 25.722 0.4 1 1355 121 121 LEU CD1 C 23.992 0.4 2 1356 121 121 LEU CD2 C 26.448 0.4 2 1357 121 121 LEU N N 121.469 0.4 1 1358 122 122 THR H H 8.981 0.02 1 1359 122 122 THR HA H 4.549 0.02 1 1360 122 122 THR HB H 4.146 0.02 1 1361 122 122 THR HG2 H 0.941 0.02 1 1362 122 122 THR C C 173.350 0.4 1 1363 122 122 THR CA C 62.453 0.4 1 1364 122 122 THR CB C 69.386 0.4 1 1365 122 122 THR CG2 C 21.696 0.4 1 1366 122 122 THR N N 120.027 0.4 1 1367 123 123 LEU H H 9.465 0.02 1 1368 123 123 LEU HA H 5.304 0.02 1 1369 123 123 LEU HB2 H 1.842 0.02 2 1370 123 123 LEU HB3 H 0.725 0.02 2 1371 123 123 LEU HG H 1.451 0.02 1 1372 123 123 LEU HD1 H 0.460 0.02 2 1373 123 123 LEU HD2 H 0.321 0.02 2 1374 123 123 LEU C C 175.880 0.4 1 1375 123 123 LEU CA C 52.777 0.4 1 1376 123 123 LEU CB C 41.165 0.4 1 1377 123 123 LEU CG C 27.189 0.4 1 1378 123 123 LEU CD1 C 24.659 0.4 2 1379 123 123 LEU CD2 C 25.776 0.4 2 1380 123 123 LEU N N 127.519 0.4 1 1381 124 124 ILE H H 9.267 0.02 1 1382 124 124 ILE HA H 4.986 0.02 1 1383 124 124 ILE HB H 1.485 0.02 1 1384 124 124 ILE HG12 H 0.968 0.02 2 1385 124 124 ILE HG13 H 0.820 0.02 2 1386 124 124 ILE HG2 H 0.820 0.02 1 1387 124 124 ILE HD1 H 0.656 0.02 1 1388 124 124 ILE C C 177.140 0.4 1 1389 124 124 ILE CA C 60.141 0.4 1 1390 124 124 ILE CB C 42.304 0.4 1 1391 124 124 ILE CG1 C 27.805 0.4 1 1392 124 124 ILE CG2 C 17.588 0.4 1 1393 124 124 ILE CD1 C 15.427 0.4 1 1394 124 124 ILE N N 123.708 0.4 1 1395 125 125 THR H H 8.831 0.02 1 1396 125 125 THR HA H 5.172 0.02 1 1397 125 125 THR HB H 4.256 0.02 1 1398 125 125 THR HG2 H 1.183 0.02 1 1399 125 125 THR C C 174.550 0.4 1 1400 125 125 THR CA C 59.877 0.4 1 1401 125 125 THR CB C 70.597 0.4 1 1402 125 125 THR CG2 C 20.624 0.4 1 1403 125 125 THR N N 116.782 0.4 1 1404 126 126 CYS H H 8.194 0.02 1 1405 126 126 CYS HA H 4.542 0.02 1 1406 126 126 CYS HB2 H 2.626 0.02 2 1407 126 126 CYS HB3 H 2.460 0.02 2 1408 126 126 CYS C C 172.560 0.4 1 1409 126 126 CYS CA C 55.046 0.4 1 1410 126 126 CYS CB C 41.712 0.4 1 1411 126 126 CYS N N 120.923 0.4 1 1412 127 127 ASP H H 8.829 0.02 1 1413 127 127 ASP HA H 5.332 0.02 1 1414 127 127 ASP HB2 H 2.610 0.02 2 1415 127 127 ASP HB3 H 2.610 0.02 2 1416 127 127 ASP C C 174.530 0.4 1 1417 127 127 ASP CA C 52.913 0.4 1 1418 127 127 ASP CB C 45.333 0.4 1 1419 127 127 ASP N N 120.945 0.4 1 1420 128 128 ASP H H 9.271 0.02 1 1421 128 128 ASP HA H 4.360 0.02 1 1422 128 128 ASP HB2 H 2.973 0.02 2 1423 128 128 ASP HB3 H 2.677 0.02 2 1424 128 128 ASP C C 174.820 0.4 1 1425 128 128 ASP CA C 54.949 0.4 1 1426 128 128 ASP CB C 39.459 0.4 1 1427 128 128 ASP N N 120.123 0.4 1 1428 129 129 TYR H H 8.498 0.02 1 1429 129 129 TYR HA H 3.753 0.02 1 1430 129 129 TYR HD1 H 5.520 0.02 3 1431 129 129 TYR HD2 H 5.520 0.02 3 1432 129 129 TYR HE1 H 6.214 0.02 3 1433 129 129 TYR HE2 H 6.214 0.02 3 1434 129 129 TYR C C 175.320 0.4 1 1435 129 129 TYR CA C 59.258 0.4 1 1436 129 129 TYR CB C 36.106 0.4 1 1437 129 129 TYR CD1 C 132.649 0.4 3 1438 129 129 TYR CD2 C 132.649 0.4 3 1439 129 129 TYR CE1 C 117.405 0.4 3 1440 129 129 TYR CE2 C 117.405 0.4 3 1441 129 129 TYR N N 123.570 0.4 1 1442 130 130 ASN H H 8.019 0.02 1 1443 130 130 ASN HA H 4.491 0.02 1 1444 130 130 ASN HB2 H 2.412 0.02 2 1445 130 130 ASN HB3 H 3.118 0.02 2 1446 130 130 ASN HD21 H 7.748 0.02 2 1447 130 130 ASN HD22 H 6.828 0.02 2 1448 130 130 ASN C C 174.820 0.4 1 1449 130 130 ASN CA C 51.459 0.4 1 1450 130 130 ASN CB C 38.788 0.4 1 1451 130 130 ASN N N 128.701 0.4 1 1452 130 130 ASN ND2 N 113.224 0.4 1 1453 131 131 GLU H H 8.694 0.02 1 1454 131 131 GLU HA H 3.685 0.02 1 1455 131 131 GLU HB2 H 2.016 0.02 2 1456 131 131 GLU HB3 H 2.016 0.02 2 1457 131 131 GLU HG2 H 2.294 0.02 2 1458 131 131 GLU HG3 H 2.294 0.02 2 1459 131 131 GLU C C 177.710 0.4 1 1460 131 131 GLU CA C 58.127 0.4 1 1461 131 131 GLU CB C 29.414 0.4 1 1462 131 131 GLU CG C 36.097 0.4 1 1463 131 131 GLU N N 123.511 0.4 1 1464 132 132 LYS H H 8.108 0.02 1 1465 132 132 LYS HA H 4.129 0.02 1 1466 132 132 LYS HB2 H 1.847 0.02 2 1467 132 132 LYS HB3 H 1.928 0.02 2 1468 132 132 LYS HG2 H 1.480 0.02 2 1469 132 132 LYS HG3 H 1.480 0.02 2 1470 132 132 LYS HD2 H 1.654 0.02 2 1471 132 132 LYS HD3 H 1.654 0.02 2 1472 132 132 LYS HE2 H 2.981 0.02 2 1473 132 132 LYS HE3 H 2.981 0.02 2 1474 132 132 LYS C C 178.440 0.4 1 1475 132 132 LYS CA C 58.172 0.4 1 1476 132 132 LYS CB C 32.291 0.4 1 1477 132 132 LYS CG C 25.178 0.4 1 1478 132 132 LYS CD C 28.897 0.4 1 1479 132 132 LYS CE C 42.306 0.4 1 1480 132 132 LYS N N 118.025 0.4 1 1481 133 133 THR H H 7.139 0.02 1 1482 133 133 THR HA H 4.261 0.02 1 1483 133 133 THR HB H 4.186 0.02 1 1484 133 133 THR HG2 H 1.037 0.02 1 1485 133 133 THR C C 176.430 0.4 1 1486 133 133 THR CA C 61.154 0.4 1 1487 133 133 THR CB C 69.668 0.4 1 1488 133 133 THR CG2 C 21.822 0.4 1 1489 133 133 THR N N 106.535 0.4 1 1490 134 134 GLY H H 8.343 0.02 1 1491 134 134 GLY HA2 H 3.570 0.02 2 1492 134 134 GLY HA3 H 3.899 0.02 2 1493 134 134 GLY C C 173.740 0.4 1 1494 134 134 GLY CA C 45.836 0.4 1 1495 134 134 GLY N N 111.728 0.4 1 1496 135 135 VAL H H 6.845 0.02 1 1497 135 135 VAL HA H 4.249 0.02 1 1498 135 135 VAL HB H 1.929 0.02 1 1499 135 135 VAL HG1 H 0.816 0.02 2 1500 135 135 VAL HG2 H 0.754 0.02 2 1501 135 135 VAL C C 174.850 0.4 1 1502 135 135 VAL CA C 60.267 0.4 1 1503 135 135 VAL CB C 35.118 0.4 1 1504 135 135 VAL CG1 C 21.266 0.4 2 1505 135 135 VAL CG2 C 20.513 0.4 2 1506 135 135 VAL N N 116.553 0.4 1 1507 136 136 TRP H H 8.546 0.02 1 1508 136 136 TRP HA H 4.437 0.02 1 1509 136 136 TRP HB2 H 3.204 0.02 2 1510 136 136 TRP HB3 H 3.204 0.02 2 1511 136 136 TRP HD1 H 7.013 0.02 1 1512 136 136 TRP HE1 H 10.006 0.02 1 1513 136 136 TRP HE3 H 7.315 0.02 1 1514 136 136 TRP HZ2 H 6.981 0.02 1 1515 136 136 TRP HZ3 H 7.164 0.02 1 1516 136 136 TRP HH2 H 7.015 0.02 1 1517 136 136 TRP C C 175.910 0.4 1 1518 136 136 TRP CA C 57.060 0.4 1 1519 136 136 TRP CB C 29.174 0.4 1 1520 136 136 TRP CD1 C 128.356 0.4 1 1521 136 136 TRP CE3 C 120.572 0.4 1 1522 136 136 TRP CZ2 C 114.796 0.4 1 1523 136 136 TRP CZ3 C 122.382 0.4 1 1524 136 136 TRP CH2 C 124.288 0.4 1 1525 136 136 TRP N N 125.632 0.4 1 1526 136 136 TRP NE1 N 131.618 0.4 1 1527 137 137 GLU H H 8.371 0.02 1 1528 137 137 GLU HA H 4.255 0.02 1 1529 137 137 GLU HB2 H 2.251 0.02 2 1530 137 137 GLU HB3 H 2.251 0.02 2 1531 137 137 GLU HG2 H 2.549 0.02 2 1532 137 137 GLU HG3 H 2.205 0.02 2 1533 137 137 GLU C C 175.840 0.4 1 1534 137 137 GLU CA C 58.699 0.4 1 1535 137 137 GLU CB C 30.366 0.4 1 1536 137 137 GLU CG C 37.279 0.4 1 1537 137 137 GLU N N 123.199 0.4 1 1538 138 138 LYS H H 8.423 0.02 1 1539 138 138 LYS HA H 4.910 0.02 1 1540 138 138 LYS HB2 H 1.782 0.02 2 1541 138 138 LYS HB3 H 1.690 0.02 2 1542 138 138 LYS HG2 H 1.374 0.02 2 1543 138 138 LYS HG3 H 1.493 0.02 2 1544 138 138 LYS HD3 H 1.717 0.02 2 1545 138 138 LYS HE2 H 2.634 0.02 2 1546 138 138 LYS C C 177.520 0.4 1 1547 138 138 LYS CA C 55.263 0.4 1 1548 138 138 LYS CB C 35.856 0.4 1 1549 138 138 LYS CG C 25.315 0.4 1 1550 138 138 LYS CD C 29.191 0.4 1 1551 138 138 LYS CE C 41.368 0.4 1 1552 138 138 LYS N N 118.299 0.4 1 1553 139 139 ARG H H 8.655 0.02 1 1554 139 139 ARG HA H 5.260 0.02 1 1555 139 139 ARG C C 175.220 0.4 1 1556 139 139 ARG CA C 54.803 0.4 1 1557 139 139 ARG CB C 35.882 0.4 1 1558 139 139 ARG CG C 25.731 0.4 1 1559 139 139 ARG CD C 42.036 0.4 1 1560 139 139 ARG N N 123.393 0.4 1 1561 140 140 LYS H H 8.420 0.02 1 1562 140 140 LYS HA H 4.929 0.02 1 1563 140 140 LYS HB2 H 1.688 0.02 2 1564 140 140 LYS HB3 H 1.650 0.02 2 1565 140 140 LYS HG2 H 1.130 0.02 2 1566 140 140 LYS HG3 H 1.169 0.02 2 1567 140 140 LYS HD2 H 1.502 0.02 2 1568 140 140 LYS HD3 H 1.502 0.02 2 1569 140 140 LYS HE2 H 2.717 0.02 2 1570 140 140 LYS HE3 H 2.779 0.02 2 1571 140 140 LYS C C 174.760 0.4 1 1572 140 140 LYS CA C 55.507 0.4 1 1573 140 140 LYS CB C 35.856 0.4 1 1574 140 140 LYS CG C 24.562 0.4 1 1575 140 140 LYS CD C 29.221 0.4 1 1576 140 140 LYS CE C 41.724 0.4 1 1577 141 141 ILE H H 8.837 0.02 1 1578 141 141 ILE HA H 5.385 0.02 1 1579 141 141 ILE HB H 1.662 0.02 1 1580 141 141 ILE HG12 H 1.142 0.02 2 1581 141 141 ILE HG13 H 1.325 0.02 2 1582 141 141 ILE HG2 H 0.731 0.02 1 1583 141 141 ILE HD1 H 0.641 0.02 1 1584 141 141 ILE C C 173.910 0.4 1 1585 141 141 ILE CA C 58.544 0.4 1 1586 141 141 ILE CB C 40.349 0.4 1 1587 141 141 ILE CG1 C 26.798 0.4 1 1588 141 141 ILE CG2 C 18.227 0.4 1 1589 141 141 ILE CD1 C 13.312 0.4 1 1590 141 141 ILE N N 118.091 0.4 1 1591 142 142 PHE H H 9.389 0.02 1 1592 142 142 PHE HA H 4.901 0.02 1 1593 142 142 PHE HB2 H 2.971 0.02 2 1594 142 142 PHE HB3 H 2.971 0.02 2 1595 142 142 PHE HD1 H 7.009 0.02 3 1596 142 142 PHE HD2 H 7.009 0.02 3 1597 142 142 PHE C C 174.680 0.4 1 1598 142 142 PHE CA C 55.861 0.4 1 1599 142 142 PHE CB C 39.423 0.4 1 1600 142 142 PHE CD1 C 132.350 0.4 3 1601 142 142 PHE CD2 C 132.350 0.4 3 1602 142 142 PHE CE1 C 127.527 0.4 3 1603 142 142 PHE CE2 C 127.527 0.4 3 1604 142 142 PHE N N 125.366 0.4 1 1605 143 143 VAL H H 9.194 0.02 1 1606 143 143 VAL HA H 4.904 0.02 1 1607 143 143 VAL HB H 1.928 0.02 1 1608 143 143 VAL HG1 H 0.843 0.02 2 1609 143 143 VAL HG2 H 0.726 0.02 2 1610 143 143 VAL C C 174.780 0.4 1 1611 143 143 VAL CA C 61.262 0.4 1 1612 143 143 VAL CB C 33.464 0.4 1 1613 143 143 VAL CG1 C 21.580 0.4 2 1614 143 143 VAL CG2 C 21.388 0.4 2 1615 143 143 VAL N N 123.641 0.4 1 1616 144 144 ALA H H 9.148 0.02 1 1617 144 144 ALA HA H 5.314 0.02 1 1618 144 144 ALA HB H 1.084 0.02 1 1619 144 144 ALA C C 175.610 0.4 1 1620 144 144 ALA CA C 49.848 0.4 1 1621 144 144 ALA CB C 22.243 0.4 1 1622 144 144 ALA N N 131.115 0.4 1 1623 145 145 THR H H 8.705 0.02 1 1624 145 145 THR HA H 4.980 0.02 1 1625 145 145 THR HB H 4.076 0.02 1 1626 145 145 THR HG2 H 1.419 0.02 1 1627 145 145 THR C C 174.760 0.4 1 1628 145 145 THR CA C 62.232 0.4 1 1629 145 145 THR CB C 70.337 0.4 1 1630 145 145 THR CG2 C 22.125 0.4 1 1631 145 145 THR N N 118.525 0.4 1 1632 146 146 GLU H H 9.217 0.02 1 1633 146 146 GLU HA H 4.148 0.02 1 1634 146 146 GLU HB2 H 1.880 0.02 2 1635 146 146 GLU HB3 H 1.880 0.02 2 1636 146 146 GLU HG2 H 2.040 0.02 2 1637 146 146 GLU HG3 H 2.166 0.02 2 1638 146 146 GLU C C 175.630 0.4 1 1639 146 146 GLU CA C 57.610 0.4 1 1640 146 146 GLU CB C 30.350 0.4 1 1641 146 146 GLU CG C 35.864 0.4 1 1642 146 146 GLU N N 128.082 0.4 1 1643 147 147 VAL H H 8.184 0.02 1 1644 147 147 VAL HA H 4.252 0.02 1 1645 147 147 VAL HB H 1.859 0.02 1 1646 147 147 VAL HG1 H 0.915 0.02 2 1647 147 147 VAL HG2 H 0.789 0.02 2 1648 147 147 VAL C C 174.650 0.4 1 1649 147 147 VAL CA C 61.006 0.4 1 1650 147 147 VAL CB C 33.785 0.4 1 1651 147 147 VAL CG1 C 21.651 0.4 2 1652 147 147 VAL CG2 C 21.108 0.4 2 1653 147 147 VAL N N 124.620 0.4 1 1654 148 148 LYS H H 8.071 0.02 1 1655 148 148 LYS HA H 4.166 0.02 1 1656 148 148 LYS HB2 H 1.676 0.02 2 1657 148 148 LYS HB3 H 1.805 0.02 2 1658 148 148 LYS HG2 H 1.377 0.02 2 1659 148 148 LYS HG3 H 1.377 0.02 2 1660 148 148 LYS HD2 H 1.651 0.02 2 1661 148 148 LYS HD3 H 1.651 0.02 2 1662 148 148 LYS HE2 H 2.970 0.02 2 1663 148 148 LYS HE3 H 2.970 0.02 2 1664 148 148 LYS C C 177.180 0.4 1 1665 148 148 LYS CA C 57.548 0.4 1 1666 148 148 LYS CB C 33.690 0.4 1 1667 148 148 LYS CG C 25.126 0.4 1 1668 148 148 LYS CD C 29.075 0.4 1 1669 148 148 LYS CE C 42.242 0.4 1 1670 148 148 LYS N N 130.279 0.4 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D CBCA(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name inhibitor_2W7 _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 1 201 1 2W7 H121 H 3.800 0.02 2 2 201 1 2W7 H122 H 3.990 0.02 2 3 201 1 2W7 H3 H 8.630 0.02 1 4 201 1 2W7 H7 H 7.330 0.02 1 5 201 1 2W7 H8 H 7.230 0.02 1 6 201 1 2W7 H9 H 7.630 0.02 1 7 201 1 2W7 HX11 H 1.920 0.02 2 8 201 1 2W7 HX12 H 1.920 0.02 2 9 201 1 2W7 HX21 H 1.920 0.02 2 10 201 1 2W7 HX22 H 1.920 0.02 2 11 201 1 2W7 HX31 H 1.920 0.02 2 12 201 1 2W7 HX32 H 1.920 0.02 2 13 201 1 2W7 HY1 H 1.900 0.02 2 14 201 1 2W7 HY2 H 1.900 0.02 2 15 201 1 2W7 HY3 H 1.900 0.02 2 16 201 1 2W7 HZ11 H 1.515 0.02 2 17 201 1 2W7 HZ12 H 1.515 0.02 2 18 201 1 2W7 HZ21 H 1.515 0.02 2 19 201 1 2W7 HZ22 H 1.515 0.02 2 20 201 1 2W7 HZ31 H 1.515 0.02 2 21 201 1 2W7 HZ32 H 1.515 0.02 2 stop_ save_