data_27737 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 15N, 13C and 1H backbone resonance assignments of FKBP12 protein from the pathogenic fungi Mucor circinelloides bound to FK506 ; _BMRB_accession_number 27737 _BMRB_flat_file_name bmr27737.str _Entry_type original _Submission_date 2018-12-20 _Accession_date 2018-12-20 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gobeil Sophie M.C. . 2 Bobay Benjamin G. . 3 Spicer Leonard D. . 4 Venters Ronald A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 382 "13C chemical shifts" 353 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-04-17 update BMRB 'update entry citation' 2019-03-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27732 'apo FKBP12 protein from Aspergillus fumigatus' 27733 'FKBP12 protein from Aspergillus fumigatus bound to FK506' 27734 'FKBP12 from the pathogenic fungi Mucor circinelloides' 27738 'Human FKBP12 protein' 27739 'Human FKBP12 protein bound to FK506' stop_ _Original_release_date 2018-12-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 15N, 13C and 1H resonance assignments of FKBP12 proteins from the pathogenic fungi Mucor circinelloides and Aspergillus fumigatus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30707421 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gobeil Sophie M.C. . 2 Bobay Benjamin G. . 3 Spicer Leonard D. . 4 Venters Ronald A. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 207 _Page_last 212 _Year 2019 _Details . loop_ _Keyword 'Aspergillus fumigatus' Calcineurin FK506 FKBP12 'Mucor circinelloides' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'FKBP12 FK506 complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FKBP12 $FKBP12 Tacrolimus $entity_FK5 stop_ _System_molecular_weight 12800 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Inhibitor of calcineurin' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_FKBP12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FKBP12 _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'cis-trans peptidyl-prolyl isomerases' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; MGVTVERIAPGDGKNFPKKG DKVTIHYVGTLENGDKFDSS RDRGSPFQCTIGVGQVIKGW DEGVTQLSVGEKARLICTHD YAYGERGYPGLIPPKATLNF EVELIKIN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLY 3 3 VAL 4 4 THR 5 5 VAL 6 6 GLU 7 7 ARG 8 8 ILE 9 9 ALA 10 10 PRO 11 11 GLY 12 12 ASP 13 13 GLY 14 14 LYS 15 15 ASN 16 16 PHE 17 17 PRO 18 18 LYS 19 19 LYS 20 20 GLY 21 21 ASP 22 22 LYS 23 23 VAL 24 24 THR 25 25 ILE 26 26 HIS 27 27 TYR 28 28 VAL 29 29 GLY 30 30 THR 31 31 LEU 32 32 GLU 33 33 ASN 34 34 GLY 35 35 ASP 36 36 LYS 37 37 PHE 38 38 ASP 39 39 SER 40 40 SER 41 41 ARG 42 42 ASP 43 43 ARG 44 44 GLY 45 45 SER 46 46 PRO 47 47 PHE 48 48 GLN 49 49 CYS 50 50 THR 51 51 ILE 52 52 GLY 53 53 VAL 54 54 GLY 55 55 GLN 56 56 VAL 57 57 ILE 58 58 LYS 59 59 GLY 60 60 TRP 61 61 ASP 62 62 GLU 63 63 GLY 64 64 VAL 65 65 THR 66 66 GLN 67 67 LEU 68 68 SER 69 69 VAL 70 70 GLY 71 71 GLU 72 72 LYS 73 73 ALA 74 74 ARG 75 75 LEU 76 76 ILE 77 77 CYS 78 78 THR 79 79 HIS 80 80 ASP 81 81 TYR 82 82 ALA 83 83 TYR 84 84 GLY 85 85 GLU 86 86 ARG 87 87 GLY 88 88 TYR 89 89 PRO 90 90 GLY 91 91 LEU 92 92 ILE 93 93 PRO 94 94 PRO 95 95 LYS 96 96 ALA 97 97 THR 98 98 LEU 99 99 ASN 100 100 PHE 101 101 GLU 102 102 VAL 103 103 GLU 104 104 LEU 105 105 ILE 106 106 LYS 107 107 ILE 108 108 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 NCBI AGW24132.1 FKBP12 . . . . . stop_ save_ ############# # Ligands # ############# save_FK5 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN _BMRB_code FK5 _PDB_code FK5 _Molecular_mass 804.018 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? C34 C34 C . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? C37 C37 C . 0 . ? C38 C38 C . 0 . ? C39 C39 C . 0 . ? C40 C40 C . 0 . ? C41 C41 C . 0 . ? C42 C42 C . 0 . ? C43 C43 C . 0 . ? C44 C44 C . 0 . ? C45 C45 C . 0 . ? N7 N7 N . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? O8 O8 O . 0 . ? O9 O9 O . 0 . ? O10 O10 O . 0 . ? O11 O11 O . 0 . ? O12 O12 O . 0 . ? H2 H2 H . 0 . ? H31A H31A H . 0 . ? H32A H32A H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H11 H11 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H17 H17 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H231 H231 H . 0 . ? H232 H232 H . 0 . ? H24 H24 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H28 H28 H . 0 . ? H29 H29 H . 0 . ? H301 H301 H . 0 . ? H302 H302 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H331 H331 H . 0 . ? H332 H332 H . 0 . ? H341 H341 H . 0 . ? H342 H342 H . 0 . ? H351 H351 H . 0 . ? H352 H352 H . 0 . ? H353 H353 H . 0 . ? H361 H361 H . 0 . ? H362 H362 H . 0 . ? H363 H363 H . 0 . ? H371 H371 H . 0 . ? H372 H372 H . 0 . ? H373 H373 H . 0 . ? H381 H381 H . 0 . ? H382 H382 H . 0 . ? H39 H39 H . 0 . ? H401 H401 H . 0 . ? H402 H402 H . 0 . ? H411 H411 H . 0 . ? H412 H412 H . 0 . ? H413 H413 H . 0 . ? H421 H421 H . 0 . ? H422 H422 H . 0 . ? H423 H423 H . 0 . ? H431 H431 H . 0 . ? H432 H432 H . 0 . ? H433 H433 H . 0 . ? H441 H441 H . 0 . ? H442 H442 H . 0 . ? H443 H443 H . 0 . ? H451 H451 H . 0 . ? H452 H452 H . 0 . ? H453 H453 H . 0 . ? HO6 HO6 H . 0 . ? HO10 HO10 H . 0 . ? HO12 HO12 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 C1 C2 ? ? SING C1 O1 ? ? DOUB C1 O2 ? ? SING C2 C3 ? ? SING C2 N7 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 H31A ? ? SING C3 H32A ? ? SING C4 C5 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 N7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C8 C9 ? ? SING C8 N7 ? ? DOUB C8 O3 ? ? SING C9 C10 ? ? DOUB C9 O4 ? ? SING C10 C11 ? ? SING C10 O5 ? ? SING C10 O6 ? ? SING C11 C12 ? ? SING C11 C35 ? ? SING C11 H11 ? ? SING C12 C13 ? ? SING C12 H121 ? ? SING C12 H122 ? ? SING C13 C14 ? ? SING C13 O7 ? ? SING C13 H13 ? ? SING C14 C15 ? ? SING C14 O5 ? ? SING C14 H14 ? ? SING C15 C16 ? ? SING C15 O8 ? ? SING C15 H15 ? ? SING C16 C17 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 C18 ? ? SING C17 C36 ? ? SING C17 H17 ? ? SING C18 C19 ? ? SING C18 H181 ? ? SING C18 H182 ? ? DOUB C19 C20 ? ? SING C19 C37 ? ? SING C20 C21 ? ? SING C20 H20 ? ? SING C21 C22 ? ? SING C21 C38 ? ? SING C21 H21 ? ? SING C22 C23 ? ? DOUB C22 O9 ? ? SING C23 C24 ? ? SING C23 H231 ? ? SING C23 H232 ? ? SING C24 C25 ? ? SING C24 O10 ? ? SING C24 H24 ? ? SING C25 C26 ? ? SING C25 C41 ? ? SING C25 H25 ? ? SING C26 C27 ? ? SING C26 O1 ? ? SING C26 H26 ? ? DOUB C27 C28 ? ? SING C27 C42 ? ? SING C28 C29 ? ? SING C28 H28 ? ? SING C29 C30 ? ? SING C29 C34 ? ? SING C29 H29 ? ? SING C30 C31 ? ? SING C30 H301 ? ? SING C30 H302 ? ? SING C31 C32 ? ? SING C31 O11 ? ? SING C31 H31 ? ? SING C32 C33 ? ? SING C32 O12 ? ? SING C32 H32 ? ? SING C33 C34 ? ? SING C33 H331 ? ? SING C33 H332 ? ? SING C34 H341 ? ? SING C34 H342 ? ? SING C35 H351 ? ? SING C35 H352 ? ? SING C35 H353 ? ? SING C36 H361 ? ? SING C36 H362 ? ? SING C36 H363 ? ? SING C37 H371 ? ? SING C37 H372 ? ? SING C37 H373 ? ? SING C38 C39 ? ? SING C38 H381 ? ? SING C38 H382 ? ? DOUB C39 C40 ? ? SING C39 H39 ? ? SING C40 H401 ? ? SING C40 H402 ? ? SING C41 H411 ? ? SING C41 H412 ? ? SING C41 H413 ? ? SING C42 H421 ? ? SING C42 H422 ? ? SING C42 H423 ? ? SING C43 O7 ? ? SING C43 H431 ? ? SING C43 H432 ? ? SING C43 H433 ? ? SING C44 O8 ? ? SING C44 H441 ? ? SING C44 H442 ? ? SING C44 H443 ? ? SING C45 O11 ? ? SING C45 H451 ? ? SING C45 H452 ? ? SING C45 H453 ? ? SING O6 HO6 ? ? SING O10 HO10 ? ? SING O12 HO12 ? ? 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 $FKBP12 'Mucor circinelloides' 36080 Eukaryota Fungi Mucor circinelloides 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 $FKBP12 'recombinant technology' . Escherichia coli BL21(DE3) pET-15b 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 $FKBP12 0.5 mM '[U-98% 13C; U-98% 15N]' $entity_FK5 1.0 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version . loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' 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 processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_PINE _Saveframe_category software _Name PINE _Version . loop_ _Vendor _Address _Electronic_address 'Bahrami, Markley, Assadi, and Eghbalnia' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 100 . mM pH 6.0 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HN(CO)CA' '3D HNHA' '3D HN(COCA)CB' '3D HNCACB' 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 FKBP12 _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 HA H 4.3880 0.02 1 2 1 1 MET HB3 H 2.0000 0.02 1 3 1 1 MET HG3 H 2.4900 0.02 1 4 1 1 MET C C 175.8160 0.3 1 5 1 1 MET CA C 55.1690 0.3 1 6 1 1 MET CB C 32.9600 0.3 1 7 1 1 MET CG C 31.7300 0.3 1 8 2 2 GLY H H 7.9770 0.02 1 9 2 2 GLY HA2 H 3.3600 0.02 1 10 2 2 GLY HA3 H 3.0300 0.02 1 11 2 2 GLY C C 172.7780 0.3 1 12 2 2 GLY CA C 45.5030 0.3 1 13 2 2 GLY N N 111.7340 0.4 1 14 3 3 VAL H H 7.4890 0.02 1 15 3 3 VAL HA H 5.0400 0.02 1 16 3 3 VAL HB H 1.8700 0.02 1 17 3 3 VAL C C 174.0200 0.3 1 18 3 3 VAL CA C 59.3270 0.3 1 19 3 3 VAL CB C 34.2000 0.3 1 20 3 3 VAL N N 118.0320 0.4 1 21 4 4 THR H H 8.4500 0.02 1 22 4 4 THR HA H 4.4250 0.02 1 23 4 4 THR HB H 4.1600 0.02 1 24 4 4 THR C C 172.6780 0.3 1 25 4 4 THR CA C 61.8000 0.3 1 26 4 4 THR CB C 70.7120 0.3 1 27 4 4 THR N N 124.7000 0.4 1 28 5 5 VAL H H 8.8060 0.02 1 29 5 5 VAL HA H 4.6950 0.02 1 30 5 5 VAL HB H 1.9880 0.02 1 31 5 5 VAL HG1 H 0.5800 0.02 1 32 5 5 VAL HG2 H 0.7400 0.02 1 33 5 5 VAL C C 175.7820 0.3 1 34 5 5 VAL CA C 61.3110 0.3 1 35 5 5 VAL CB C 32.4140 0.3 1 36 5 5 VAL CG1 C 21.0700 0.3 1 37 5 5 VAL CG2 C 20.5100 0.3 1 38 5 5 VAL N N 127.0220 0.4 1 39 6 6 GLU H H 9.4120 0.02 1 40 6 6 GLU HA H 4.6670 0.02 1 41 6 6 GLU HB3 H 2.0400 0.02 1 42 6 6 GLU HG3 H 2.1000 0.02 1 43 6 6 GLU C C 175.5750 0.3 1 44 6 6 GLU CA C 54.4650 0.3 1 45 6 6 GLU CB C 30.9800 0.3 1 46 6 6 GLU CG C 36.2800 0.3 1 47 6 6 GLU N N 128.9940 0.4 1 48 7 7 ARG H H 8.8860 0.02 1 49 7 7 ARG HA H 4.1700 0.02 1 50 7 7 ARG HB3 H 2.0400 0.02 1 51 7 7 ARG C C 176.6200 0.3 1 52 7 7 ARG CA C 56.9600 0.3 1 53 7 7 ARG CB C 29.0300 0.3 1 54 7 7 ARG N N 125.9090 0.4 1 55 8 8 ILE H H 8.4410 0.02 1 56 8 8 ILE HA H 4.1300 0.02 1 57 8 8 ILE HB H 1.4900 0.02 1 58 8 8 ILE HG2 H 0.8900 0.02 1 59 8 8 ILE C C 175.1920 0.3 1 60 8 8 ILE CA C 63.4000 0.3 1 61 8 8 ILE CB C 39.6190 0.3 1 62 8 8 ILE CG2 C 16.5600 0.3 1 63 8 8 ILE N N 124.7060 0.4 1 64 9 9 ALA H H 8.6020 0.02 1 65 9 9 ALA HA H 5.0000 0.02 1 66 9 9 ALA HB H 1.5000 0.02 1 67 9 9 ALA C C 174.8200 0.3 1 68 9 9 ALA CA C 49.9410 0.3 1 69 9 9 ALA CB C 20.8370 0.3 1 70 9 9 ALA N N 122.9910 0.4 1 71 10 10 PRO HA H 4.4500 0.02 1 72 10 10 PRO HB2 H 2.2800 0.02 1 73 10 10 PRO HB3 H 2.1500 0.02 1 74 10 10 PRO HG3 H 2.0700 0.02 1 75 10 10 PRO C C 178.1220 0.3 1 76 10 10 PRO CA C 63.7220 0.3 1 77 10 10 PRO CB C 32.9630 0.3 1 78 10 10 PRO CG C 26.9800 0.3 1 79 11 11 GLY H H 8.3050 0.02 1 80 11 11 GLY HA2 H 4.1800 0.02 1 81 11 11 GLY HA3 H 3.4900 0.02 1 82 11 11 GLY C C 174.4420 0.3 1 83 11 11 GLY CA C 44.0780 0.3 1 84 11 11 GLY N N 108.5920 0.4 1 85 12 12 ASP H H 8.2760 0.02 1 86 12 12 ASP HA H 4.2680 0.02 1 87 12 12 ASP HB2 H 3.0100 0.02 1 88 12 12 ASP HB3 H 2.7000 0.02 1 89 12 12 ASP C C 178.3810 0.3 1 90 12 12 ASP CA C 54.6000 0.3 1 91 12 12 ASP CB C 39.7300 0.3 1 92 12 12 ASP N N 119.8550 0.4 1 93 13 13 GLY H H 8.9130 0.02 1 94 13 13 GLY HA2 H 4.0200 0.02 1 95 13 13 GLY HA3 H 3.4800 0.02 1 96 13 13 GLY C C 173.3120 0.3 1 97 13 13 GLY CA C 46.0480 0.3 1 98 13 13 GLY N N 108.4610 0.4 1 99 14 14 LYS H H 9.0110 0.02 1 100 14 14 LYS HA H 4.6700 0.02 1 101 14 14 LYS HB2 H 2.1700 0.02 1 102 14 14 LYS HB3 H 1.9400 0.02 1 103 14 14 LYS HG2 H 1.6700 0.02 1 104 14 14 LYS HG3 H 1.5400 0.02 1 105 14 14 LYS HD3 H 1.3300 0.02 1 106 14 14 LYS C C 175.2300 0.3 1 107 14 14 LYS CA C 57.1340 0.3 1 108 14 14 LYS CB C 37.0900 0.3 1 109 14 14 LYS N N 119.7990 0.4 1 110 15 15 ASN H H 9.7400 0.02 1 111 15 15 ASN HA H 4.9100 0.02 1 112 15 15 ASN HB2 H 3.1200 0.02 1 113 15 15 ASN HB3 H 2.2800 0.02 1 114 15 15 ASN C C 171.4400 0.3 1 115 15 15 ASN CA C 53.6000 0.3 1 116 15 15 ASN CB C 39.7290 0.3 1 117 15 15 ASN N N 123.5000 0.4 1 118 16 16 PHE H H 8.2490 0.02 1 119 16 16 PHE HA H 5.3700 0.02 1 120 16 16 PHE HB3 H 2.6300 0.02 1 121 16 16 PHE C C 174.7300 0.3 1 122 16 16 PHE CA C 53.7900 0.3 1 123 16 16 PHE CB C 40.0000 0.3 1 124 16 16 PHE N N 122.3700 0.4 1 125 17 17 PRO HA H 4.5710 0.02 1 126 17 17 PRO HB2 H 2.0100 0.02 1 127 17 17 PRO HB3 H 1.6100 0.02 1 128 17 17 PRO C C 174.5800 0.3 1 129 17 17 PRO CA C 62.6220 0.3 1 130 17 17 PRO CB C 32.5000 0.3 1 131 18 18 LYS H H 9.4720 0.02 1 132 18 18 LYS HA H 4.6000 0.02 1 133 18 18 LYS C C 175.3800 0.3 1 134 18 18 LYS CA C 53.1800 0.3 1 135 18 18 LYS CB C 35.0110 0.3 1 136 18 18 LYS N N 122.8180 0.4 1 137 19 19 LYS H H 8.2780 0.02 1 138 19 19 LYS HA H 3.8930 0.02 1 139 19 19 LYS HB2 H 1.8800 0.02 1 140 19 19 LYS HB3 H 1.7200 0.02 1 141 19 19 LYS HG2 H 1.5200 0.02 1 142 19 19 LYS HG3 H 1.3000 0.02 1 143 19 19 LYS C C 177.7970 0.3 1 144 19 19 LYS CA C 59.0940 0.3 1 145 19 19 LYS CB C 31.9000 0.3 1 146 19 19 LYS CG C 24.6500 0.3 1 147 19 19 LYS N N 118.4370 0.4 1 148 20 20 GLY H H 9.1410 0.02 1 149 20 20 GLY HA2 H 4.4700 0.02 1 150 20 20 GLY HA3 H 3.3100 0.02 1 151 20 20 GLY C C 174.3310 0.3 1 152 20 20 GLY CA C 44.8060 0.3 1 153 20 20 GLY N N 114.5760 0.4 1 154 21 21 ASP H H 8.4980 0.02 1 155 21 21 ASP HA H 4.8310 0.02 1 156 21 21 ASP HB2 H 2.8800 0.02 1 157 21 21 ASP HB3 H 2.5100 0.02 1 158 21 21 ASP C C 175.9440 0.3 1 159 21 21 ASP CA C 55.1000 0.3 1 160 21 21 ASP CB C 41.4060 0.3 1 161 21 21 ASP N N 121.8650 0.4 1 162 22 22 LYS H H 8.3620 0.02 1 163 22 22 LYS HA H 5.1700 0.02 1 164 22 22 LYS HB3 H 1.7500 0.02 1 165 22 22 LYS HG3 H 1.3500 0.02 1 166 22 22 LYS C C 177.2600 0.3 1 167 22 22 LYS CA C 55.1200 0.3 1 168 22 22 LYS CB C 33.7300 0.3 1 169 22 22 LYS CG C 24.7800 0.3 1 170 22 22 LYS N N 120.4570 0.4 1 171 23 23 VAL H H 9.1200 0.02 1 172 23 23 VAL HA H 5.0800 0.02 1 173 23 23 VAL HB H 1.9700 0.02 1 174 23 23 VAL HG1 H 0.8400 0.02 1 175 23 23 VAL HG2 H 0.9600 0.02 1 176 23 23 VAL C C 174.0700 0.3 1 177 23 23 VAL CA C 59.1500 0.3 1 178 23 23 VAL CB C 34.6600 0.3 1 179 23 23 VAL CG1 C 22.9400 0.3 1 180 23 23 VAL CG2 C 20.3000 0.3 1 181 23 23 VAL N N 117.0000 0.4 1 182 24 24 THR H H 8.2800 0.02 1 183 24 24 THR HA H 5.1200 0.02 1 184 24 24 THR HB H 3.9190 0.02 1 185 24 24 THR HG2 H 1.0400 0.02 1 186 24 24 THR C C 174.4030 0.3 1 187 24 24 THR CA C 62.3000 0.3 1 188 24 24 THR CB C 69.5000 0.3 1 189 24 24 THR CG2 C 20.9500 0.3 1 190 24 24 THR N N 118.5500 0.4 1 191 25 25 ILE H H 9.9660 0.02 1 192 25 25 ILE HA H 5.3600 0.02 1 193 25 25 ILE HB H 1.8500 0.02 1 194 25 25 ILE HG2 H 1.2100 0.02 1 195 25 25 ILE C C 174.4480 0.3 1 196 25 25 ILE CA C 59.3000 0.3 1 197 25 25 ILE CB C 44.9940 0.3 1 198 25 25 ILE CG2 C 17.8200 0.3 1 199 25 25 ILE N N 128.7500 0.4 1 200 26 26 HIS H H 8.4950 0.02 1 201 26 26 HIS HA H 5.7850 0.02 1 202 26 26 HIS C C 176.3160 0.3 1 203 26 26 HIS CA C 54.3580 0.3 1 204 26 26 HIS CB C 34.6620 0.3 1 205 26 26 HIS N N 126.2870 0.4 1 206 27 27 TYR H H 10.0330 0.02 1 207 27 27 TYR HA H 6.2920 0.02 1 208 27 27 TYR HB2 H 3.2150 0.02 1 209 27 27 TYR C C 172.8220 0.3 1 210 27 27 TYR CA C 55.8700 0.3 1 211 27 27 TYR CB C 44.8010 0.3 1 212 27 27 TYR N N 117.3000 0.4 1 213 28 28 VAL H H 8.7600 0.02 1 214 28 28 VAL HA H 4.4040 0.02 1 215 28 28 VAL HB H 2.1610 0.02 1 216 28 28 VAL HG2 H 1.0400 0.02 1 217 28 28 VAL C C 176.4480 0.3 1 218 28 28 VAL CA C 62.9920 0.3 1 219 28 28 VAL CB C 35.2070 0.3 1 220 28 28 VAL CG2 C 20.9200 0.3 1 221 28 28 VAL N N 120.5850 0.4 1 222 29 29 GLY H H 9.2550 0.02 1 223 29 29 GLY HA2 H 2.3700 0.02 1 224 29 29 GLY HA3 H 4.8750 0.02 1 225 29 29 GLY C C 172.3390 0.3 1 226 29 29 GLY CA C 45.0710 0.3 1 227 29 29 GLY N N 118.0130 0.4 1 228 30 30 THR H H 9.2590 0.02 1 229 30 30 THR HA H 5.3900 0.02 1 230 30 30 THR HB H 4.0440 0.02 1 231 30 30 THR HG2 H 1.0400 0.02 1 232 30 30 THR C C 175.1260 0.3 1 233 30 30 THR CA C 59.2570 0.3 1 234 30 30 THR CB C 72.9670 0.3 1 235 30 30 THR CG2 C 21.9500 0.3 1 236 30 30 THR N N 117.4660 0.4 1 237 31 31 LEU H H 8.7690 0.02 1 238 31 31 LEU HA H 4.8180 0.02 1 239 31 31 LEU C C 179.5800 0.3 1 240 31 31 LEU CA C 53.9150 0.3 1 241 31 31 LEU CB C 42.4270 0.3 1 242 31 31 LEU N N 121.0370 0.4 1 243 32 32 GLU H H 9.3440 0.02 1 244 32 32 GLU HA H 3.9800 0.02 1 245 32 32 GLU HB3 H 2.1310 0.02 1 246 32 32 GLU HG3 H 2.3660 0.02 1 247 32 32 GLU C C 177.0880 0.3 1 248 32 32 GLU CA C 59.6960 0.3 1 249 32 32 GLU CB C 29.7420 0.3 1 250 32 32 GLU CG C 36.6900 0.3 1 251 32 32 GLU N N 122.4310 0.4 1 252 33 33 ASN H H 7.8870 0.02 1 253 33 33 ASN HA H 4.5180 0.02 1 254 33 33 ASN HB2 H 3.2400 0.02 1 255 33 33 ASN HB3 H 2.8600 0.02 1 256 33 33 ASN C C 176.3070 0.3 1 257 33 33 ASN CA C 52.8550 0.3 1 258 33 33 ASN CB C 37.2410 0.3 1 259 33 33 ASN N N 114.7880 0.4 1 260 34 34 GLY H H 8.2030 0.02 1 261 34 34 GLY HA2 H 4.3980 0.02 1 262 34 34 GLY HA3 H 3.6790 0.02 1 263 34 34 GLY C C 174.2920 0.3 1 264 34 34 GLY CA C 44.7090 0.3 1 265 34 34 GLY N N 108.7170 0.4 1 266 35 35 ASP H H 8.1370 0.02 1 267 35 35 ASP HA H 4.4800 0.02 1 268 35 35 ASP HB2 H 2.8400 0.02 1 269 35 35 ASP HB3 H 2.5900 0.02 1 270 35 35 ASP C C 175.9540 0.3 1 271 35 35 ASP CA C 55.0750 0.3 1 272 35 35 ASP CB C 40.3810 0.3 1 273 35 35 ASP N N 121.9570 0.4 1 274 36 36 LYS H H 8.6090 0.02 1 275 36 36 LYS HA H 4.6420 0.02 1 276 36 36 LYS HB3 H 1.7900 0.02 1 277 36 36 LYS HG3 H 1.1390 0.02 1 278 36 36 LYS C C 176.8200 0.3 1 279 36 36 LYS CA C 56.3460 0.3 1 280 36 36 LYS CB C 32.8940 0.3 1 281 36 36 LYS CG C 24.1700 0.3 1 282 36 36 LYS N N 124.9700 0.4 1 283 37 37 PHE H H 8.4340 0.02 1 284 37 37 PHE HA H 5.1600 0.02 1 285 37 37 PHE HB2 H 2.7600 0.02 1 286 37 37 PHE HB3 H 3.3500 0.02 1 287 37 37 PHE C C 174.4580 0.3 1 288 37 37 PHE CA C 56.4160 0.3 1 289 37 37 PHE CB C 40.8270 0.3 1 290 37 37 PHE N N 122.7980 0.4 1 291 38 38 ASP H H 7.0750 0.02 1 292 38 38 ASP HA H 4.8600 0.02 1 293 38 38 ASP HB2 H 3.6400 0.02 1 294 38 38 ASP HB3 H 2.6400 0.02 1 295 38 38 ASP C C 174.6990 0.3 1 296 38 38 ASP CA C 54.3400 0.3 1 297 38 38 ASP CB C 43.6630 0.3 1 298 38 38 ASP N N 117.4480 0.4 1 299 39 39 SER H H 8.6680 0.02 1 300 39 39 SER HA H 4.9800 0.02 1 301 39 39 SER C C 175.3760 0.3 1 302 39 39 SER CA C 55.7690 0.3 1 303 39 39 SER CB C 65.0840 0.3 1 304 39 39 SER N N 117.9940 0.4 1 305 40 40 SER H H 8.7510 0.02 1 306 40 40 SER HA H 4.1100 0.02 1 307 40 40 SER C C 176.8310 0.3 1 308 40 40 SER CA C 61.5740 0.3 1 309 40 40 SER CB C 65.2000 0.3 1 310 40 40 SER N N 125.6060 0.4 1 311 41 41 ARG H H 7.3860 0.02 1 312 41 41 ARG HA H 3.6490 0.02 1 313 41 41 ARG HB2 H 1.0500 0.02 1 314 41 41 ARG HG3 H 1.5200 0.02 1 315 41 41 ARG C C 179.8740 0.3 1 316 41 41 ARG CA C 59.0580 0.3 1 317 41 41 ARG CB C 28.4710 0.3 1 318 41 41 ARG CG C 28.4700 0.3 1 319 41 41 ARG N N 123.9640 0.4 1 320 42 42 ASP H H 7.6260 0.02 1 321 42 42 ASP HA H 4.3000 0.02 1 322 42 42 ASP HB2 H 2.6100 0.02 1 323 42 42 ASP HB3 H 2.8400 0.02 1 324 42 42 ASP C C 177.3420 0.3 1 325 42 42 ASP CA C 56.3900 0.3 1 326 42 42 ASP CB C 40.0950 0.3 1 327 42 42 ASP N N 119.6110 0.4 1 328 43 43 ARG H H 6.8810 0.02 1 329 43 43 ARG HA H 4.3900 0.02 1 330 43 43 ARG HB3 H 2.1300 0.02 1 331 43 43 ARG HG3 H 1.7900 0.02 1 332 43 43 ARG HD3 H 3.3300 0.02 1 333 43 43 ARG C C 177.4500 0.3 1 334 43 43 ARG CA C 57.7090 0.3 1 335 43 43 ARG CB C 31.7570 0.3 1 336 43 43 ARG CG C 29.2190 0.3 1 337 43 43 ARG CD C 43.4700 0.3 1 338 43 43 ARG N N 115.9800 0.4 1 339 44 44 GLY H H 7.7270 0.02 1 340 44 44 GLY HA2 H 4.3200 0.02 1 341 44 44 GLY HA3 H 3.8600 0.02 1 342 44 44 GLY C C 173.9030 0.3 1 343 44 44 GLY CA C 45.9090 0.3 1 344 44 44 GLY N N 106.7730 0.4 1 345 45 45 SER H H 7.4570 0.02 1 346 45 45 SER HA H 5.0700 0.02 1 347 45 45 SER HB3 H 3.8100 0.02 1 348 45 45 SER CA C 55.3840 0.3 1 349 45 45 SER CB C 64.7000 0.3 1 350 45 45 SER N N 112.9640 0.4 1 351 46 46 PRO HA H 3.9320 0.02 1 352 46 46 PRO HB2 H 1.4950 0.02 1 353 46 46 PRO HB3 H 0.9700 0.02 1 354 46 46 PRO C C 174.5290 0.3 1 355 46 46 PRO CA C 62.7820 0.3 1 356 46 46 PRO CB C 31.6390 0.3 1 357 47 47 PHE H H 8.4930 0.02 1 358 47 47 PHE HA H 4.8690 0.02 1 359 47 47 PHE HB2 H 3.7200 0.02 1 360 47 47 PHE HB3 H 3.4200 0.02 1 361 47 47 PHE C C 173.2250 0.3 1 362 47 47 PHE CA C 56.9220 0.3 1 363 47 47 PHE CB C 41.5930 0.3 1 364 47 47 PHE N N 123.0040 0.4 1 365 48 48 GLN H H 7.3330 0.02 1 366 48 48 GLN HA H 5.6940 0.02 1 367 48 48 GLN HB3 H 1.6900 0.02 1 368 48 48 GLN C C 173.7980 0.3 1 369 48 48 GLN CA C 53.3590 0.3 1 370 48 48 GLN CB C 32.4160 0.3 1 371 48 48 GLN N N 124.9000 0.4 1 372 49 49 CYS H H 8.0590 0.02 1 373 49 49 CYS HA H 4.7300 0.02 1 374 49 49 CYS HB2 H 3.0200 0.02 1 375 49 49 CYS HB3 H 2.7200 0.02 1 376 49 49 CYS C C 172.1070 0.3 1 377 49 49 CYS CA C 55.2510 0.3 1 378 49 49 CYS CB C 31.1760 0.3 1 379 49 49 CYS N N 113.6270 0.4 1 380 50 50 THR H H 8.3630 0.02 1 381 50 50 THR HA H 4.8130 0.02 1 382 50 50 THR HB H 3.7800 0.02 1 383 50 50 THR HG2 H 1.1100 0.02 1 384 50 50 THR C C 173.6870 0.3 1 385 50 50 THR CA C 62.5430 0.3 1 386 50 50 THR CB C 68.4670 0.3 1 387 50 50 THR CG2 C 21.9700 0.3 1 388 50 50 THR N N 117.5960 0.4 1 389 51 51 ILE H H 9.1430 0.02 1 390 51 51 ILE HA H 4.5800 0.02 1 391 51 51 ILE HB H 1.7300 0.02 1 392 51 51 ILE HG13 H 0.8800 0.02 1 393 51 51 ILE C C 174.2320 0.3 1 394 51 51 ILE CA C 56.4960 0.3 1 395 51 51 ILE CB C 42.5000 0.3 1 396 51 51 ILE N N 129.2630 0.4 1 397 52 52 GLY H H 8.8160 0.02 1 398 52 52 GLY HA2 H 3.6500 0.02 1 399 52 52 GLY HA3 H 4.0800 0.02 1 400 52 52 GLY C C 173.7670 0.3 1 401 52 52 GLY CA C 46.0830 0.3 1 402 52 52 GLY N N 113.2550 0.4 1 403 53 53 VAL H H 8.2300 0.02 1 404 53 53 VAL HA H 4.7590 0.02 1 405 53 53 VAL HB H 2.6360 0.02 1 406 53 53 VAL HG1 H 0.6800 0.02 1 407 53 53 VAL HG2 H 0.8100 0.02 1 408 53 53 VAL C C 176.4130 0.3 1 409 53 53 VAL CA C 59.7750 0.3 1 410 53 53 VAL CB C 32.6660 0.3 1 411 53 53 VAL CG1 C 18.9400 0.3 1 412 53 53 VAL CG2 C 20.6200 0.3 1 413 53 53 VAL N N 109.8830 0.4 1 414 54 54 GLY H H 9.2850 0.02 1 415 54 54 GLY HA2 H 4.1800 0.02 1 416 54 54 GLY HA3 H 4.0370 0.02 1 417 54 54 GLY C C 175.4920 0.3 1 418 54 54 GLY CA C 46.1710 0.3 1 419 54 54 GLY N N 114.5670 0.4 1 420 55 55 GLN H H 9.2230 0.02 1 421 55 55 GLN HA H 4.2900 0.02 1 422 55 55 GLN HB2 H 2.2700 0.02 1 423 55 55 GLN HB3 H 1.9910 0.02 1 424 55 55 GLN HG3 H 2.4300 0.02 1 425 55 55 GLN C C 175.6880 0.3 1 426 55 55 GLN CA C 57.3970 0.3 1 427 55 55 GLN CB C 29.9730 0.3 1 428 55 55 GLN CG C 34.8000 0.3 1 429 55 55 GLN N N 120.2090 0.4 1 430 56 56 VAL H H 6.9690 0.02 1 431 56 56 VAL HA H 4.8310 0.02 1 432 56 56 VAL HB H 1.8400 0.02 1 433 56 56 VAL HG1 H 0.8900 0.02 1 434 56 56 VAL HG2 H 0.8900 0.02 1 435 56 56 VAL C C 174.9480 0.3 1 436 56 56 VAL CA C 57.8950 0.3 1 437 56 56 VAL CB C 36.1180 0.3 1 438 56 56 VAL CG1 C 23.0600 0.3 1 439 56 56 VAL CG2 C 19.6800 0.3 1 440 56 56 VAL N N 106.9610 0.4 1 441 57 57 ILE H H 7.1250 0.02 1 442 57 57 ILE HA H 4.0100 0.02 1 443 57 57 ILE HB H 2.2960 0.02 1 444 57 57 ILE HG2 H 0.3600 0.02 1 445 57 57 ILE C C 177.0280 0.3 1 446 57 57 ILE CA C 62.0140 0.3 1 447 57 57 ILE CB C 38.6080 0.3 1 448 57 57 ILE CG2 C 18.1300 0.3 1 449 57 57 ILE N N 108.0990 0.4 1 450 58 58 LYS H H 8.8240 0.02 1 451 58 58 LYS HA H 4.1120 0.02 1 452 58 58 LYS HB2 H 1.6500 0.02 1 453 58 58 LYS HB3 H 1.3600 0.02 1 454 58 58 LYS HG2 H 1.4100 0.02 1 455 58 58 LYS HG3 H 1.1400 0.02 1 456 58 58 LYS C C 179.0420 0.3 1 457 58 58 LYS CA C 60.1720 0.3 1 458 58 58 LYS CB C 33.3360 0.3 1 459 58 58 LYS CG C 24.7700 0.3 1 460 58 58 LYS N N 125.6650 0.4 1 461 59 59 GLY H H 9.5210 0.02 1 462 59 59 GLY HA2 H 4.2600 0.02 1 463 59 59 GLY HA3 H 3.9930 0.02 1 464 59 59 GLY C C 175.8320 0.3 1 465 59 59 GLY CA C 47.9040 0.3 1 466 59 59 GLY N N 102.1260 0.4 1 467 60 60 TRP H H 7.7170 0.02 1 468 60 60 TRP HA H 4.2500 0.02 1 469 60 60 TRP HB2 H 3.1900 0.02 1 470 60 60 TRP HB3 H 2.8800 0.02 1 471 60 60 TRP C C 177.4040 0.3 1 472 60 60 TRP CA C 61.7030 0.3 1 473 60 60 TRP CB C 27.3460 0.3 1 474 60 60 TRP N N 118.3280 0.4 1 475 61 61 ASP H H 7.6780 0.02 1 476 61 61 ASP HA H 4.6300 0.02 1 477 61 61 ASP HB3 H 2.7800 0.02 1 478 61 61 ASP C C 177.8120 0.3 1 479 61 61 ASP CA C 58.5700 0.3 1 480 61 61 ASP CB C 40.0590 0.3 1 481 61 61 ASP N N 121.7970 0.4 1 482 62 62 GLU H H 8.2360 0.02 1 483 62 62 GLU HA H 4.4300 0.02 1 484 62 62 GLU HB2 H 2.2700 0.02 1 485 62 62 GLU HB3 H 1.8730 0.02 1 486 62 62 GLU HG3 H 2.3220 0.02 1 487 62 62 GLU C C 177.2050 0.3 1 488 62 62 GLU CA C 56.7180 0.3 1 489 62 62 GLU CB C 30.4260 0.3 1 490 62 62 GLU CG C 36.4600 0.3 1 491 62 62 GLU N N 112.1310 0.4 1 492 63 63 GLY H H 7.5990 0.02 1 493 63 63 GLY HA2 H 3.6800 0.02 1 494 63 63 GLY HA3 H 3.9300 0.02 1 495 63 63 GLY C C 174.9210 0.3 1 496 63 63 GLY CA C 46.2780 0.3 1 497 63 63 GLY N N 107.1980 0.4 1 498 64 64 VAL H H 9.0010 0.02 1 499 64 64 VAL HA H 3.3700 0.02 1 500 64 64 VAL C C 176.2040 0.3 1 501 64 64 VAL CA C 66.3110 0.3 1 502 64 64 VAL CB C 30.6020 0.3 1 503 64 64 VAL N N 120.8990 0.4 1 504 65 65 THR H H 6.7430 0.02 1 505 65 65 THR HA H 4.0600 0.02 1 506 65 65 THR HB H 4.4920 0.02 1 507 65 65 THR HG2 H 1.1900 0.02 1 508 65 65 THR C C 174.2340 0.3 1 509 65 65 THR CA C 62.9160 0.3 1 510 65 65 THR CB C 68.4550 0.3 1 511 65 65 THR CG2 C 21.6400 0.3 1 512 65 65 THR N N 102.5500 0.4 1 513 66 66 GLN H H 7.2010 0.02 1 514 66 66 GLN HA H 4.4100 0.02 1 515 66 66 GLN HB2 H 2.4500 0.02 1 516 66 66 GLN HB3 H 2.0700 0.02 1 517 66 66 GLN HG2 H 2.3800 0.02 1 518 66 66 GLN HG3 H 2.2300 0.02 1 519 66 66 GLN C C 174.9670 0.3 1 520 66 66 GLN CA C 55.6370 0.3 1 521 66 66 GLN CB C 29.2680 0.3 1 522 66 66 GLN CG C 34.5800 0.3 1 523 66 66 GLN N N 116.8650 0.4 1 524 67 67 LEU H H 7.5860 0.02 1 525 67 67 LEU HA H 4.9500 0.02 1 526 67 67 LEU HB3 H 1.8900 0.02 2 527 67 67 LEU C C 173.5030 0.3 1 528 67 67 LEU CA C 52.9690 0.3 1 529 67 67 LEU CB C 43.6600 0.3 1 530 67 67 LEU N N 122.0890 0.4 1 531 68 68 SER H H 8.5060 0.02 1 532 68 68 SER HA H 4.9460 0.02 1 533 68 68 SER C C 176.4360 0.3 1 534 68 68 SER CA C 54.8300 0.3 1 535 68 68 SER CB C 65.6460 0.3 1 536 68 68 SER N N 109.6580 0.4 1 537 69 69 VAL H H 7.4820 0.02 1 538 69 69 VAL HA H 3.0350 0.02 1 539 69 69 VAL HB H 2.1400 0.02 1 540 69 69 VAL HG1 H 0.9900 0.02 1 541 69 69 VAL HG2 H 0.9100 0.02 1 542 69 69 VAL C C 176.6840 0.3 1 543 69 69 VAL CA C 67.6240 0.3 1 544 69 69 VAL CB C 30.9030 0.3 1 545 69 69 VAL CG1 C 23.5800 0.3 1 546 69 69 VAL CG2 C 21.2100 0.3 1 547 69 69 VAL N N 119.3470 0.4 1 548 70 70 GLY H H 8.8010 0.02 1 549 70 70 GLY HA2 H 4.4100 0.02 1 550 70 70 GLY HA3 H 3.8000 0.02 1 551 70 70 GLY C C 174.1600 0.3 1 552 70 70 GLY CA C 44.5020 0.3 1 553 70 70 GLY N N 117.0190 0.4 1 554 71 71 GLU H H 8.6860 0.02 1 555 71 71 GLU HA H 3.7800 0.02 1 556 71 71 GLU HB3 H 2.1400 0.02 1 557 71 71 GLU HG2 H 2.9900 0.02 1 558 71 71 GLU HG3 H 2.1100 0.02 1 559 71 71 GLU C C 174.9280 0.3 1 560 71 71 GLU CA C 57.7900 0.3 1 561 71 71 GLU CB C 31.8150 0.3 1 562 71 71 GLU CG C 36.0800 0.3 1 563 71 71 GLU N N 123.8460 0.4 1 564 72 72 LYS H H 8.0840 0.02 1 565 72 72 LYS HA H 5.6700 0.02 1 566 72 72 LYS HB2 H 1.7700 0.02 1 567 72 72 LYS C C 175.6660 0.3 1 568 72 72 LYS CA C 54.3390 0.3 1 569 72 72 LYS CB C 35.2330 0.3 1 570 72 72 LYS N N 122.0910 0.4 1 571 73 73 ALA H H 9.1430 0.02 1 572 73 73 ALA HA H 4.9080 0.02 1 573 73 73 ALA HB H 1.2610 0.02 1 574 73 73 ALA C C 174.3450 0.3 1 575 73 73 ALA CA C 51.1310 0.3 1 576 73 73 ALA CB C 24.3690 0.3 1 577 73 73 ALA N N 127.0550 0.4 1 578 74 74 ARG H H 9.4670 0.02 1 579 74 74 ARG HA H 5.4980 0.02 1 580 74 74 ARG HB3 H 1.7700 0.02 1 581 74 74 ARG HG2 H 1.4500 0.02 1 582 74 74 ARG C C 174.7640 0.3 1 583 74 74 ARG CA C 54.5060 0.3 1 584 74 74 ARG CB C 32.8370 0.3 1 585 74 74 ARG CG C 28.5000 0.3 1 586 74 74 ARG N N 120.0760 0.4 1 587 75 75 LEU H H 9.5250 0.02 1 588 75 75 LEU HA H 5.0190 0.02 1 589 75 75 LEU HB3 H 1.7800 0.02 1 590 75 75 LEU C C 175.8680 0.3 1 591 75 75 LEU CA C 53.0270 0.3 1 592 75 75 LEU CB C 43.0740 0.3 1 593 75 75 LEU N N 124.0490 0.4 1 594 76 76 ILE H H 9.1860 0.02 1 595 76 76 ILE HA H 4.8930 0.02 1 596 76 76 ILE HB H 1.9000 0.02 1 597 76 76 ILE HG2 H 0.7800 0.02 1 598 76 76 ILE C C 176.9690 0.3 1 599 76 76 ILE CA C 61.5140 0.3 1 600 76 76 ILE CB C 38.1000 0.3 1 601 76 76 ILE CG2 C 17.7200 0.3 1 602 76 76 ILE N N 126.8620 0.4 1 603 77 77 CYS H H 9.5400 0.02 1 604 77 77 CYS HA H 5.3310 0.02 1 605 77 77 CYS HB2 H 3.3500 0.02 1 606 77 77 CYS HB3 H 2.7400 0.02 1 607 77 77 CYS C C 174.5850 0.3 1 608 77 77 CYS CA C 56.6460 0.3 1 609 77 77 CYS CB C 29.7550 0.3 1 610 77 77 CYS N N 126.0500 0.4 1 611 78 78 THR H H 8.6590 0.02 1 612 78 78 THR HA H 4.6400 0.02 1 613 78 78 THR C C 177.2740 0.3 1 614 78 78 THR CA C 62.7220 0.3 1 615 78 78 THR CB C 70.1290 0.3 1 616 78 78 THR N N 114.5980 0.4 1 617 79 79 HIS H H 8.8480 0.02 1 618 79 79 HIS HA H 4.4570 0.02 1 619 79 79 HIS HB3 H 2.9500 0.02 1 620 79 79 HIS C C 178.6750 0.3 1 621 79 79 HIS CA C 60.6550 0.3 1 622 79 79 HIS CB C 30.1000 0.3 1 623 79 79 HIS N N 118.7130 0.4 1 624 80 80 ASP H H 8.5950 0.02 1 625 80 80 ASP HA H 4.3920 0.02 1 626 80 80 ASP HB3 H 2.4080 0.02 1 627 80 80 ASP C C 176.3350 0.3 1 628 80 80 ASP CA C 55.4940 0.3 1 629 80 80 ASP CB C 38.6210 0.3 1 630 80 80 ASP N N 120.7810 0.4 1 631 81 81 TYR H H 8.2620 0.02 1 632 81 81 TYR HA H 4.4700 0.02 1 633 81 81 TYR HB3 H 2.9600 0.02 1 634 81 81 TYR C C 174.0330 0.3 1 635 81 81 TYR CA C 57.6310 0.3 1 636 81 81 TYR CB C 37.9400 0.3 1 637 81 81 TYR N N 121.6270 0.4 1 638 82 82 ALA H H 7.9000 0.02 1 639 82 82 ALA HA H 4.3120 0.02 1 640 82 82 ALA HB H 1.4300 0.02 1 641 82 82 ALA C C 175.9270 0.3 1 642 82 82 ALA CA C 52.5520 0.3 1 643 82 82 ALA CB C 18.8610 0.3 1 644 82 82 ALA N N 125.5110 0.4 1 645 83 83 TYR H H 9.2710 0.02 1 646 83 83 TYR HA H 4.3840 0.02 1 647 83 83 TYR HB2 H 3.4000 0.02 1 648 83 83 TYR HB3 H 2.7400 0.02 1 649 83 83 TYR C C 176.6230 0.3 1 650 83 83 TYR CA C 59.8560 0.3 1 651 83 83 TYR CB C 37.4800 0.3 1 652 83 83 TYR N N 121.7480 0.4 1 653 84 84 GLY H H 8.9680 0.02 1 654 84 84 GLY C C 176.0100 0.3 1 655 84 84 GLY CA C 47.0820 0.3 1 656 84 84 GLY N N 108.7840 0.4 1 657 85 85 GLU HA H 3.7780 0.02 1 658 85 85 GLU HB3 H 2.0600 0.02 1 659 85 85 GLU HG3 H 2.1890 0.02 1 660 85 85 GLU C C 176.8530 0.3 1 661 85 85 GLU CA C 58.8440 0.3 1 662 85 85 GLU CB C 29.5890 0.3 1 663 85 85 GLU CG C 36.7000 0.3 1 664 86 86 ARG H H 8.4610 0.02 1 665 86 86 ARG HA H 4.1910 0.02 1 666 86 86 ARG HB3 H 2.0300 0.02 1 667 86 86 ARG HG3 H 1.6900 0.02 1 668 86 86 ARG HD3 H 3.3100 0.02 1 669 86 86 ARG C C 179.1510 0.3 1 670 86 86 ARG CA C 57.8870 0.3 1 671 86 86 ARG CB C 30.9370 0.3 1 672 86 86 ARG CG C 27.4200 0.3 1 673 86 86 ARG CD C 43.1100 0.3 1 674 86 86 ARG N N 116.8930 0.4 1 675 87 87 GLY H H 7.4350 0.02 1 676 87 87 GLY HA2 H 3.7700 0.02 1 677 87 87 GLY C C 171.6520 0.3 1 678 87 87 GLY CA C 44.6250 0.3 1 679 87 87 GLY N N 104.1910 0.4 1 680 88 88 TYR H H 8.8100 0.02 1 681 88 88 TYR HA H 4.8200 0.02 1 682 88 88 TYR HB3 H 2.5600 0.02 1 683 88 88 TYR C C 173.3300 0.3 1 684 88 88 TYR CA C 55.5440 0.3 1 685 88 88 TYR CB C 40.7000 0.3 1 686 88 88 TYR N N 123.1050 0.4 1 687 89 89 PRO HA H 4.1400 0.02 1 688 89 89 PRO C C 176.3250 0.3 1 689 89 89 PRO CA C 65.0300 0.3 1 690 89 89 PRO CB C 31.8090 0.3 1 691 90 90 GLY H H 8.6530 0.02 1 692 90 90 GLY HA2 H 3.6700 0.02 1 693 90 90 GLY HA3 H 4.2800 0.02 1 694 90 90 GLY C C 174.0800 0.3 1 695 90 90 GLY CA C 45.4520 0.3 1 696 90 90 GLY N N 113.0970 0.4 1 697 91 91 LEU H H 8.1380 0.02 1 698 91 91 LEU HA H 4.7500 0.02 1 699 91 91 LEU HB3 H 1.4400 0.02 1 700 91 91 LEU C C 174.8920 0.3 1 701 91 91 LEU CA C 56.6110 0.3 1 702 91 91 LEU CB C 47.8300 0.3 1 703 91 91 LEU N N 119.6590 0.4 1 704 92 92 ILE H H 8.4390 0.02 1 705 92 92 ILE HA H 4.6300 0.02 1 706 92 92 ILE C C 174.6500 0.3 1 707 92 92 ILE CA C 55.1660 0.3 1 708 92 92 ILE CB C 39.7130 0.3 1 709 92 92 ILE N N 118.0550 0.4 1 710 94 94 PRO HA H 3.7050 0.02 1 711 94 94 PRO C C 175.7780 0.3 1 712 94 94 PRO CA C 64.0330 0.3 1 713 94 94 PRO CB C 32.9610 0.3 1 714 95 95 LYS H H 7.8700 0.02 1 715 95 95 LYS HA H 2.8420 0.02 1 716 95 95 LYS HB3 H 1.6100 0.02 1 717 95 95 LYS HG3 H 1.0300 0.02 1 718 95 95 LYS C C 174.3500 0.3 1 719 95 95 LYS CA C 57.9380 0.3 1 720 95 95 LYS CB C 29.4000 0.3 1 721 95 95 LYS CG C 26.2800 0.3 1 722 95 95 LYS CD C 26.3600 0.3 1 723 95 95 LYS N N 115.6840 0.4 1 724 96 96 ALA H H 7.5480 0.02 1 725 96 96 ALA HA H 4.4100 0.02 1 726 96 96 ALA HB H 1.2800 0.02 1 727 96 96 ALA C C 177.2090 0.3 1 728 96 96 ALA CA C 52.8990 0.3 1 729 96 96 ALA CB C 20.7460 0.3 1 730 96 96 ALA N N 122.9400 0.4 1 731 97 97 THR H H 8.4280 0.02 1 732 97 97 THR HA H 4.8800 0.02 1 733 97 97 THR HB H 4.0000 0.02 1 734 97 97 THR HG2 H 0.9900 0.02 1 735 97 97 THR C C 174.0650 0.3 1 736 97 97 THR CA C 62.2560 0.3 1 737 97 97 THR CB C 69.5860 0.3 1 738 97 97 THR CG2 C 21.9100 0.3 1 739 97 97 THR N N 120.6940 0.4 1 740 98 98 LEU H H 8.9570 0.02 1 741 98 98 LEU HA H 4.8930 0.02 1 742 98 98 LEU HB3 H 1.7600 0.02 1 743 98 98 LEU C C 174.4710 0.3 1 744 98 98 LEU CA C 53.1820 0.3 1 745 98 98 LEU CB C 45.6020 0.3 1 746 98 98 LEU N N 125.1900 0.4 1 747 99 99 ASN H H 8.7080 0.02 1 748 99 99 ASN HA H 5.4700 0.02 1 749 99 99 ASN HB2 H 3.0000 0.02 1 750 99 99 ASN HB3 H 2.5500 0.02 1 751 99 99 ASN C C 174.9420 0.3 1 752 99 99 ASN CA C 51.7470 0.3 1 753 99 99 ASN CB C 40.6000 0.3 1 754 99 99 ASN N N 120.2150 0.4 1 755 100 100 PHE H H 9.4000 0.02 1 756 100 100 PHE HA H 5.7600 0.02 1 757 100 100 PHE HB2 H 2.9100 0.02 1 758 100 100 PHE HB3 H 3.1500 0.02 1 759 100 100 PHE C C 174.8670 0.02 1 760 100 100 PHE CA C 56.0420 0.3 1 761 100 100 PHE CB C 42.2000 0.3 1 762 100 100 PHE N N 119.5610 0.3 1 763 101 101 GLU H H 9.3740 0.4 1 764 101 101 GLU HA H 4.9600 0.02 1 765 101 101 GLU HB3 H 2.1400 0.02 1 766 101 101 GLU HG2 H 2.1750 0.02 1 767 101 101 GLU HG3 H 1.9400 0.02 1 768 101 101 GLU C C 177.0900 0.3 1 769 101 101 GLU CA C 56.3220 0.3 1 770 101 101 GLU CB C 30.4000 0.3 1 771 101 101 GLU CG C 37.0900 0.3 1 772 101 101 GLU N N 127.2660 0.4 1 773 102 102 VAL H H 9.7360 0.02 1 774 102 102 VAL HA H 5.7600 0.02 1 775 102 102 VAL HB H 1.8690 0.02 1 776 102 102 VAL HG1 H 0.5900 0.02 1 777 102 102 VAL HG2 H 0.5600 0.02 1 778 102 102 VAL C C 174.0840 0.3 1 779 102 102 VAL CA C 59.0500 0.3 1 780 102 102 VAL CB C 35.3210 0.3 1 781 102 102 VAL CG1 C 21.7300 0.3 1 782 102 102 VAL CG2 C 19.0400 0.3 1 783 102 102 VAL N N 123.4280 0.4 1 784 103 103 GLU H H 8.5400 0.02 1 785 103 103 GLU HA H 5.4370 0.02 1 786 103 103 GLU HB3 H 1.9600 0.02 1 787 103 103 GLU C C 175.4670 0.3 1 788 103 103 GLU CA C 53.8720 0.3 1 789 103 103 GLU CB C 34.0770 0.3 1 790 103 103 GLU N N 122.4930 0.4 1 791 104 104 LEU H H 8.4270 0.02 1 792 104 104 LEU HA H 4.5100 0.02 1 793 104 104 LEU HB2 H 2.2200 0.02 1 794 104 104 LEU HB3 H 0.9900 0.02 1 795 104 104 LEU C C 174.5850 0.3 1 796 104 104 LEU CA C 54.8960 0.3 1 797 104 104 LEU CB C 41.2000 0.3 1 798 104 104 LEU N N 128.4660 0.3 1 799 105 105 ILE H H 8.7590 0.4 1 800 105 105 ILE HA H 4.0140 0.02 1 801 105 105 ILE HB H 1.4600 0.02 1 802 105 105 ILE HG2 H 0.9000 0.02 1 803 105 105 ILE C C 176.1180 0.3 1 804 105 105 ILE CA C 63.1660 0.3 1 805 105 105 ILE CB C 39.0830 0.3 1 806 105 105 ILE CG2 C 16.5800 0.3 1 807 105 105 ILE N N 130.0360 0.4 1 808 106 106 LYS H H 7.5900 0.02 1 809 106 106 LYS HA H 4.4500 0.02 1 810 106 106 LYS HB3 H 1.6800 0.02 1 811 106 106 LYS HG3 H 1.3600 0.02 1 812 106 106 LYS C C 173.2720 0.3 1 813 106 106 LYS CA C 56.0990 0.3 1 814 106 106 LYS CB C 37.0750 0.3 1 815 106 106 LYS CG C 24.4200 0.3 1 816 106 106 LYS N N 115.2980 0.4 1 817 107 107 ILE H H 8.5970 0.02 1 818 107 107 ILE HA H 4.4240 0.02 1 819 107 107 ILE HB H 1.4900 0.02 1 820 107 107 ILE HG12 H 1.5100 0.02 1 821 107 107 ILE HG13 H 0.6100 0.02 1 822 107 107 ILE HG2 H 0.8970 0.02 1 823 107 107 ILE C C 174.3370 0.3 1 824 107 107 ILE CA C 61.0160 0.3 1 825 107 107 ILE CB C 39.7120 0.3 1 826 107 107 ILE CG1 C 28.1000 0.3 1 827 107 107 ILE CG2 C 18.1500 0.3 1 828 107 107 ILE N N 124.5910 0.4 1 829 108 108 ASN H H 9.4610 0.02 1 830 108 108 ASN HA H 4.0500 0.02 1 831 108 108 ASN HB3 H 2.8800 0.02 1 832 108 108 ASN C C 179.0400 0.3 1 833 108 108 ASN CA C 56.2600 0.3 1 834 108 108 ASN CB C 39.1500 0.3 1 835 108 108 ASN N N 128.0790 0.02 1 stop_ save_