data_27733 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 15N, 13C and 1H backbone resonance assignments of the FKBP12 protein from Aspergillus fumigatus bound to FK506 ; _BMRB_accession_number 27733 _BMRB_flat_file_name bmr27733.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" 215 "13C chemical shifts" 316 "15N chemical shifts" 103 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' 27734 'FKBP12 from the pathogenic fungi Mucor circinelloides' 27737 'FKBP12 protein from the pathogenic fungi Mucor circinelloides bound to FK506' 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 'Inhibit 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 12000 _Mol_thiol_state 'all free' loop_ _Biological_function 'cis-trans peptidyl-prolyl isomerases' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; MGVTKELKSPGNGVDFPKKG DFVTIHYTGRLTDGSKFDSS VDRNEPFQTQIGTGRVIKGW DEGVPQMSLGEKAVLTITPD YGYGARGFPPVIPGNSTLIF EVELLGINNKRA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 VAL 4 THR 5 LYS 6 GLU 7 LEU 8 LYS 9 SER 10 PRO 11 GLY 12 ASN 13 GLY 14 VAL 15 ASP 16 PHE 17 PRO 18 LYS 19 LYS 20 GLY 21 ASP 22 PHE 23 VAL 24 THR 25 ILE 26 HIS 27 TYR 28 THR 29 GLY 30 ARG 31 LEU 32 THR 33 ASP 34 GLY 35 SER 36 LYS 37 PHE 38 ASP 39 SER 40 SER 41 VAL 42 ASP 43 ARG 44 ASN 45 GLU 46 PRO 47 PHE 48 GLN 49 THR 50 GLN 51 ILE 52 GLY 53 THR 54 GLY 55 ARG 56 VAL 57 ILE 58 LYS 59 GLY 60 TRP 61 ASP 62 GLU 63 GLY 64 VAL 65 PRO 66 GLN 67 MET 68 SER 69 LEU 70 GLY 71 GLU 72 LYS 73 ALA 74 VAL 75 LEU 76 THR 77 ILE 78 THR 79 PRO 80 ASP 81 TYR 82 GLY 83 TYR 84 GLY 85 ALA 86 ARG 87 GLY 88 PHE 89 PRO 90 PRO 91 VAL 92 ILE 93 PRO 94 GLY 95 ASN 96 SER 97 THR 98 LEU 99 ILE 100 PHE 101 GLU 102 VAL 103 GLU 104 LEU 105 LEU 106 GLY 107 ILE 108 ASN 109 ASN 110 LYS 111 ARG 112 ALA 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 XP_751096 FKBP12 . . . . . stop_ save_ ############# # Ligands # ############# save_FK5 _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_FK5 (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 'Aspergillus fumigatus' 746128 Eukaryota Fungi Aspergillus fumigatus 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 'FKBP12/ FK506 Complex' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $FKBP12 0.39 mM '[U-95% 13C; U-95% 15N]' $entity_FK5 0.8 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_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _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 HNCACB' '3D HN(CO)CA' '3D HNHA' '3D HN(COCA)CB' 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 4.3800 0.0000 1 2 1 1 MET C C 175.9500 0.0000 1 3 1 1 MET CA C 55.2000 0.0000 1 4 1 1 MET CB C 33.4000 0.0000 1 5 2 2 GLY H H 7.9500 0.0000 1 6 2 2 GLY HA2 H 3.5300 0.0000 1 7 2 2 GLY C C 172.5750 0.0000 1 8 2 2 GLY CA C 45.7000 0.0000 1 9 2 2 GLY N N 111.5070 0.0000 1 10 3 3 VAL H H 7.3040 0.0000 1 11 3 3 VAL HA H 5.2800 0.0000 1 12 3 3 VAL C C 173.2010 0.0000 1 13 3 3 VAL CA C 58.9000 0.0000 1 14 3 3 VAL CB C 34.8000 0.0000 1 15 3 3 VAL N N 115.5950 0.0000 1 16 4 4 THR H H 8.4370 0.0000 1 17 4 4 THR HA H 4.5900 0.0000 1 18 4 4 THR C C 172.4430 0.0000 1 19 4 4 THR CA C 60.6000 0.0000 1 20 4 4 THR CB C 71.3000 0.0000 1 21 4 4 THR N N 120.6120 0.0000 1 22 5 5 LYS H H 9.0620 0.0000 1 23 5 5 LYS HA H 5.1700 0.0000 1 24 5 5 LYS C C 174.9400 0.0000 1 25 5 5 LYS CA C 55.2000 0.0000 1 26 5 5 LYS CB C 34.0000 0.0000 1 27 5 5 LYS N N 126.5430 0.0000 1 28 6 6 GLU H H 9.1290 0.0000 1 29 6 6 GLU HA H 4.7200 0.0000 1 30 6 6 GLU C C 175.0350 0.0000 1 31 6 6 GLU CA C 54.3000 0.0000 1 32 6 6 GLU CB C 32.5000 0.0000 1 33 6 6 GLU N N 129.2250 0.0000 1 34 7 7 LEU H H 8.8960 0.0000 1 35 7 7 LEU HA H 4.1400 0.0000 1 36 7 7 LEU C C 176.0210 0.0000 1 37 7 7 LEU CA C 57.5000 0.0000 1 38 7 7 LEU CB C 43.4000 0.0000 1 39 7 7 LEU N N 130.4010 0.0000 1 40 8 8 LYS H H 9.1700 0.0000 1 41 8 8 LYS HA H 4.7000 0.0000 1 42 8 8 LYS C C 176.6760 0.0000 1 43 8 8 LYS CA C 55.9000 0.0000 1 44 8 8 LYS CB C 32.8000 0.0000 1 45 8 8 LYS N N 125.7640 0.0000 1 46 9 9 SER H H 8.4100 0.0000 1 47 9 9 SER HA H 4.9800 0.0000 1 48 9 9 SER C C 171.8000 0.0000 1 49 9 9 SER CA C 55.9000 0.0000 1 50 9 9 SER CB C 65.0000 0.0000 1 51 9 9 SER N N 114.4430 0.0000 1 52 10 10 PRO HA H 4.4400 0.0000 1 53 10 10 PRO C C 177.9490 0.0000 1 54 10 10 PRO CA C 63.5000 0.0000 1 55 10 10 PRO CB C 33.0000 0.0000 1 56 11 11 GLY H H 8.8820 0.0000 1 57 11 11 GLY C C 174.5150 0.0000 1 58 11 11 GLY CA C 44.1000 0.0000 1 59 11 11 GLY N N 109.8540 0.0000 1 60 12 12 ASN H H 8.4470 0.0000 1 61 12 12 ASN HA H 4.3900 0.0000 1 62 12 12 ASN C C 177.3630 0.0000 1 63 12 12 ASN CA C 53.3000 0.0000 1 64 12 12 ASN CB C 37.5000 0.0000 1 65 12 12 ASN N N 117.7100 0.0000 1 66 13 13 GLY H H 8.8460 0.0000 1 67 13 13 GLY HA3 H 4.1000 0.0000 1 68 13 13 GLY C C 173.0260 0.0000 1 69 13 13 GLY CA C 46.0000 0.0000 1 70 13 13 GLY N N 106.9650 0.0000 1 71 14 14 VAL H H 8.1910 0.0000 1 72 14 14 VAL HA H 4.4700 0.0000 1 73 14 14 VAL C C 174.6480 0.0000 1 74 14 14 VAL CA C 63.1000 0.0000 1 75 14 14 VAL CB C 35.9000 0.0000 1 76 14 14 VAL N N 116.5010 0.0000 1 77 15 15 ASP H H 8.2950 0.0000 1 78 15 15 ASP HA H 4.9500 0.0000 1 79 15 15 ASP CA C 54.3900 0.0000 1 80 15 15 ASP CB C 43.7200 0.0000 1 81 15 15 ASP N N 121.6700 0.0000 1 82 16 16 PHE H H 8.4890 0.0000 1 83 16 16 PHE HA H 5.2500 0.0000 1 84 16 16 PHE C C 174.4100 0.0000 1 85 16 16 PHE CA C 54.8200 0.0000 1 86 16 16 PHE CB C 40.7500 0.0000 1 87 16 16 PHE N N 122.6000 0.0000 1 88 17 17 PRO HA H 4.6400 0.0000 1 89 17 17 PRO C C 174.6750 0.0000 1 90 17 17 PRO CA C 62.5000 0.0000 1 91 17 17 PRO CB C 33.1000 0.0000 1 92 18 18 LYS H H 9.4120 0.0000 1 93 18 18 LYS HA H 4.6300 0.0000 1 94 18 18 LYS C C 175.6210 0.0000 1 95 18 18 LYS CA C 53.2000 0.0000 1 96 18 18 LYS CB C 35.2000 0.0000 1 97 18 18 LYS N N 123.1200 0.0000 1 98 19 19 LYS H H 8.3050 0.0000 1 99 19 19 LYS HA H 3.8500 0.0000 1 100 19 19 LYS C C 177.5950 0.0000 1 101 19 19 LYS CA C 59.3000 0.0000 1 102 19 19 LYS CB C 32.4000 0.0000 1 103 19 19 LYS N N 119.1100 0.0000 1 104 20 20 GLY H H 9.0230 0.0000 1 105 20 20 GLY C C 174.5410 0.0000 1 106 20 20 GLY CA C 44.7000 0.0000 1 107 20 20 GLY N N 114.6000 0.0000 1 108 21 21 ASP H H 8.4650 0.0000 1 109 21 21 ASP HA H 4.8600 0.0000 1 110 21 21 ASP C C 175.6940 0.0000 1 111 21 21 ASP CA C 55.4000 0.0000 1 112 21 21 ASP CB C 41.9000 0.0000 1 113 21 21 ASP N N 121.5510 0.0000 1 114 22 22 PHE H H 8.6070 0.0000 1 115 22 22 PHE HA H 5.0700 0.0000 1 116 22 22 PHE C C 176.5180 0.0000 1 117 22 22 PHE CA C 57.5000 0.0000 1 118 22 22 PHE CB C 40.6000 0.0000 1 119 22 22 PHE N N 119.3660 0.0000 1 120 23 23 VAL H H 9.0390 0.0000 1 121 23 23 VAL HA H 5.2200 0.0000 1 122 23 23 VAL C C 174.0760 0.0000 1 123 23 23 VAL CA C 58.5000 0.0000 1 124 23 23 VAL CB C 35.0000 0.0000 1 125 23 23 VAL N N 116.4550 0.0000 1 126 24 24 THR H H 8.0770 0.0000 1 127 24 24 THR HA H 5.0400 0.0000 1 128 24 24 THR C C 174.1380 0.0000 1 129 24 24 THR CA C 62.0000 0.0000 1 130 24 24 THR CB C 70.3000 0.0000 1 131 24 24 THR N N 118.0300 0.0000 1 132 25 25 ILE H H 9.9830 0.0000 1 133 25 25 ILE HA H 5.3800 0.0000 1 134 25 25 ILE C C 175.0400 0.0000 1 135 25 25 ILE CA C 59.3000 0.0000 1 136 25 25 ILE CB C 45.5000 0.0000 1 137 25 25 ILE N N 129.0770 0.0000 1 138 26 26 HIS H H 8.5500 0.0000 1 139 26 26 HIS HA H 6.0100 0.0000 1 140 26 26 HIS C C 176.7360 0.0000 1 141 26 26 HIS CA C 53.7000 0.0000 1 142 26 26 HIS CB C 35.1000 0.0000 1 143 26 26 HIS N N 126.3000 0.0000 1 144 27 27 TYR H H 10.2640 0.0000 1 145 27 27 TYR HA H 6.6000 0.0000 1 146 27 27 TYR C C 173.8580 0.0000 1 147 27 27 TYR CA C 55.6000 0.0000 1 148 27 27 TYR CB C 45.3000 0.0000 1 149 27 27 TYR N N 121.6390 0.0000 1 150 28 28 THR H H 9.0750 0.0000 1 151 28 28 THR HA H 4.6800 0.0000 1 152 28 28 THR C C 173.2060 0.0000 1 153 28 28 THR CA C 63.7000 0.0000 1 154 28 28 THR CB C 72.0000 0.0000 1 155 28 28 THR N N 116.9030 0.0000 1 156 29 29 GLY H H 9.2130 0.0000 1 157 29 29 GLY HA3 H 4.3900 0.0000 1 158 29 29 GLY C C 171.0490 0.0000 1 159 29 29 GLY CA C 45.1000 0.0000 1 160 29 29 GLY N N 115.3930 0.0000 1 161 30 30 ARG H H 9.2310 0.0000 1 162 30 30 ARG HA H 5.5000 0.0000 1 163 30 30 ARG C C 175.6390 0.0000 1 164 30 30 ARG CA C 54.2000 0.0000 1 165 30 30 ARG CB C 35.4000 0.0000 1 166 30 30 ARG N N 124.9730 0.0000 1 167 31 31 LEU H H 8.2790 0.0000 1 168 31 31 LEU HA H 5.1100 0.0000 1 169 31 31 LEU C C 180.3290 0.0000 1 170 31 31 LEU CA C 53.3000 0.0000 1 171 31 31 LEU CB C 42.2000 0.0000 1 172 31 31 LEU N N 118.3240 0.0000 1 173 32 32 THR H H 9.3640 0.0000 1 174 32 32 THR HA H 3.9800 0.0000 1 175 32 32 THR C C 175.3210 0.0000 1 176 32 32 THR CA C 65.0000 0.0000 1 177 32 32 THR CB C 69.0000 0.0000 1 178 32 32 THR N N 111.7300 0.0000 1 179 33 33 ASP H H 7.6160 0.0000 1 180 33 33 ASP HA H 4.6000 0.0000 1 181 33 33 ASP C C 176.8140 0.0000 1 182 33 33 ASP CA C 53.6000 0.0000 1 183 33 33 ASP CB C 40.0000 0.0000 1 184 33 33 ASP N N 118.3970 0.0000 1 185 34 34 GLY H H 8.2330 0.0000 1 186 34 34 GLY HA2 H 4.4400 0.0000 1 187 34 34 GLY HA3 H 3.7600 0.0000 1 188 34 34 GLY C C 174.6110 0.0000 1 189 34 34 GLY CA C 44.9000 0.0000 1 190 34 34 GLY N N 108.7110 0.0000 1 191 35 35 SER H H 8.4650 0.0000 1 192 35 35 SER HA H 4.2300 0.0000 1 193 35 35 SER C C 173.0580 0.0000 1 194 35 35 SER CA C 59.3000 0.0000 1 195 35 35 SER CB C 63.7000 0.0000 1 196 35 35 SER N N 118.9780 0.0000 1 197 36 36 LYS H H 8.6350 0.0000 1 198 36 36 LYS HA H 4.7700 0.0000 1 199 36 36 LYS C C 176.7460 0.0000 1 200 36 36 LYS CA C 55.7000 0.0000 1 201 36 36 LYS CB C 33.7000 0.0000 1 202 36 36 LYS N N 124.5540 0.0000 1 203 37 37 PHE H H 8.4010 0.0000 1 204 37 37 PHE HA H 5.1600 0.0000 1 205 37 37 PHE C C 174.8560 0.0000 1 206 37 37 PHE CA C 56.4000 0.0000 1 207 37 37 PHE CB C 40.7000 0.0000 1 208 37 37 PHE N N 122.5160 0.0000 1 209 38 38 ASP H H 7.0430 0.0000 1 210 38 38 ASP HA H 4.9200 0.0000 1 211 38 38 ASP C C 174.9220 0.0000 1 212 38 38 ASP CA C 54.4000 0.0000 1 213 38 38 ASP CB C 44.0000 0.0000 1 214 38 38 ASP N N 117.2940 0.0000 1 215 39 39 SER H H 8.5070 0.0000 1 216 39 39 SER HA H 4.8300 0.0000 1 217 39 39 SER C C 175.0730 0.0000 1 218 39 39 SER CA C 57.2000 0.0000 1 219 39 39 SER CB C 65.0000 0.0000 1 220 39 39 SER N N 118.0380 0.0000 1 221 40 40 SER H H 8.4370 0.0000 1 222 40 40 SER HA H 4.0400 0.0000 1 223 40 40 SER C C 176.3840 0.0000 1 224 40 40 SER CA C 61.7000 0.0000 1 225 40 40 SER CB C 62.0000 0.0000 1 226 40 40 SER N N 126.1590 0.0000 1 227 41 41 VAL H H 7.4060 0.0000 1 228 41 41 VAL HA H 3.0000 0.0000 1 229 41 41 VAL C C 180.4090 0.0000 1 230 41 41 VAL CA C 65.8000 0.0000 1 231 41 41 VAL CB C 31.8000 0.0000 1 232 41 41 VAL N N 126.7230 0.0000 1 233 42 42 ASP H H 7.1060 0.0000 1 234 42 42 ASP HA H 4.2900 0.0000 1 235 42 42 ASP C C 176.9160 0.0000 1 236 42 42 ASP CA C 56.8000 0.0000 1 237 42 42 ASP CB C 40.7000 0.0000 1 238 42 42 ASP N N 119.4950 0.0000 1 239 43 43 ARG H H 6.7390 0.0000 1 240 43 43 ARG HA H 4.5100 0.0000 1 241 43 43 ARG C C 175.0770 0.0000 1 242 43 43 ARG CA C 56.2000 0.0000 1 243 43 43 ARG CB C 31.4000 0.0000 1 244 43 43 ARG N N 113.0840 0.0000 1 245 44 44 ASN H H 7.9570 0.0000 1 246 44 44 ASN HA H 4.4700 0.0000 1 247 44 44 ASN C C 174.2070 0.0000 1 248 44 44 ASN CA C 54.0000 0.0000 1 249 44 44 ASN CB C 38.1000 0.0000 1 250 44 44 ASN N N 117.3500 0.0000 1 251 45 45 GLU H H 7.5710 0.0000 1 252 45 45 GLU HA H 4.9700 0.0000 1 253 45 45 GLU C C 171.7100 0.0000 1 254 45 45 GLU CA C 53.3000 0.0000 1 255 45 45 GLU CB C 33.1000 0.0000 1 256 45 45 GLU N N 115.1690 0.0000 1 257 46 46 PRO HA H 3.9100 0.0000 1 258 46 46 PRO C C 174.6690 0.0000 1 259 46 46 PRO CA C 63.3000 0.0000 1 260 46 46 PRO CB C 32.1000 0.0000 1 261 47 47 PHE H H 8.8400 0.0000 1 262 47 47 PHE HA H 4.9700 0.0000 1 263 47 47 PHE C C 173.2420 0.0000 1 264 47 47 PHE CA C 56.8000 0.0000 1 265 47 47 PHE CB C 41.7000 0.0000 1 266 47 47 PHE N N 124.4780 0.0000 1 267 48 48 GLN H H 7.7990 0.0000 1 268 48 48 GLN HA H 5.5600 0.0000 1 269 48 48 GLN C C 174.0270 0.0000 1 270 48 48 GLN CA C 53.3000 0.0000 1 271 48 48 GLN CB C 32.4000 0.0000 1 272 48 48 GLN N N 126.6210 0.0000 1 273 49 49 THR H H 7.9540 0.0000 1 274 49 49 THR HA H 4.4500 0.0000 1 275 49 49 THR C C 171.3560 0.0000 1 276 49 49 THR CA C 59.7000 0.0000 1 277 49 49 THR CB C 69.1000 0.0000 1 278 49 49 THR N N 114.2720 0.0000 1 279 50 50 GLN H H 8.4050 0.0000 1 280 50 50 GLN HA H 4.5500 0.0000 1 281 50 50 GLN C C 175.8550 0.0000 1 282 50 50 GLN CA C 55.8000 0.0000 1 283 50 50 GLN CB C 30.1000 0.0000 1 284 50 50 GLN N N 126.6150 0.0000 1 285 51 51 ILE H H 9.2150 0.0000 1 286 51 51 ILE HA H 4.7400 0.0000 1 287 51 51 ILE C C 173.4160 0.0000 1 288 51 51 ILE CA C 56.0000 0.0000 1 289 51 51 ILE CB C 43.4000 0.0000 1 290 51 51 ILE N N 130.3660 0.0000 1 291 52 52 GLY H H 8.9920 0.0000 1 292 52 52 GLY HA2 H 4.1100 0.0000 1 293 52 52 GLY HA3 H 3.6300 0.0000 1 294 52 52 GLY C C 173.7370 0.0000 1 295 52 52 GLY CA C 46.1000 0.0000 1 296 52 52 GLY N N 114.3010 0.0000 1 297 53 53 THR H H 8.2820 0.0000 1 298 53 53 THR HA H 4.6100 0.0000 1 299 53 53 THR C C 175.2910 0.0000 1 300 53 53 THR CA C 60.2000 0.0000 1 301 53 53 THR CB C 69.1000 0.0000 1 302 53 53 THR N N 108.3710 0.0000 1 303 54 54 GLY H H 9.1460 0.0000 1 304 54 54 GLY HA3 H 4.1400 0.0000 1 305 54 54 GLY C C 175.4100 0.0000 1 306 54 54 GLY CA C 46.1000 0.0000 1 307 54 54 GLY N N 113.3770 0.0000 1 308 55 55 ARG H H 9.1600 0.0000 1 309 55 55 ARG HA H 4.2100 0.0000 1 310 55 55 ARG C C 176.0140 0.0000 1 311 55 55 ARG CA C 56.9000 0.0000 1 312 55 55 ARG CB C 31.1000 0.0000 1 313 55 55 ARG N N 119.8000 0.0000 1 314 56 56 VAL H H 6.9020 0.0000 1 315 56 56 VAL HA H 4.8000 0.0000 1 316 56 56 VAL C C 174.7440 0.0000 1 317 56 56 VAL CA C 57.5000 0.0000 1 318 56 56 VAL CB C 36.9000 0.0000 1 319 56 56 VAL N N 105.9510 0.0000 1 320 57 57 ILE H H 6.9860 0.0000 1 321 57 57 ILE HA H 4.0000 0.0000 1 322 57 57 ILE C C 176.8850 0.0000 1 323 57 57 ILE CA C 61.9000 0.0000 1 324 57 57 ILE CB C 38.5000 0.0000 1 325 57 57 ILE N N 108.1840 0.0000 1 326 58 58 LYS H H 9.0040 0.0000 1 327 58 58 LYS HA H 4.1200 0.0000 1 328 58 58 LYS C C 179.3470 0.0000 1 329 58 58 LYS CA C 60.0000 0.0000 1 330 58 58 LYS CB C 33.3000 0.0000 1 331 58 58 LYS N N 126.4740 0.0000 1 332 59 59 GLY H H 9.8050 0.0000 1 333 59 59 GLY HA3 H 4.0400 0.0000 1 334 59 59 GLY C C 176.1930 0.0000 1 335 59 59 GLY CA C 47.7000 0.0000 1 336 59 59 GLY N N 101.1520 0.0000 1 337 60 60 TRP H H 7.8040 0.0000 1 338 60 60 TRP HA H 4.2200 0.0000 1 339 60 60 TRP C C 176.9310 0.0000 1 340 60 60 TRP CA C 61.9000 0.0000 1 341 60 60 TRP CB C 28.3000 0.0000 1 342 60 60 TRP N N 119.2330 0.0000 1 343 61 61 ASP H H 7.5490 0.0000 1 344 61 61 ASP HA H 4.6500 0.0000 1 345 61 61 ASP C C 177.4520 0.0000 1 346 61 61 ASP CA C 57.9000 0.0000 1 347 61 61 ASP CB C 40.6000 0.0000 1 348 61 61 ASP N N 121.4710 0.0000 1 349 62 62 GLU H H 8.2380 0.0000 1 350 62 62 GLU HA H 4.4900 0.0000 1 351 62 62 GLU C C 178.7870 0.0000 1 352 62 62 GLU CA C 56.6000 0.0000 1 353 62 62 GLU CB C 31.1000 0.0000 1 354 62 62 GLU N N 111.6810 0.0000 1 355 63 63 GLY H H 7.6700 0.0000 1 356 63 63 GLY HA3 H 3.9400 0.0000 1 357 63 63 GLY C C 173.7670 0.0000 1 358 63 63 GLY CA C 46.5000 0.0000 1 359 63 63 GLY N N 108.6250 0.0000 1 360 64 64 VAL H H 8.4750 0.0000 1 361 64 64 VAL HA H 3.6900 0.0000 1 362 64 64 VAL C C 173.7600 0.0000 1 363 64 64 VAL CA C 68.0600 0.0000 1 364 64 64 VAL CB C 29.4000 0.0000 1 365 64 64 VAL N N 121.1460 0.0000 1 366 65 65 PRO HA H 4.4300 0.0000 1 367 65 65 PRO C C 175.0400 0.0000 1 368 65 65 PRO CA C 65.6300 0.0000 1 369 65 65 PRO CB C 31.4200 0.0000 1 370 66 66 GLN H H 6.9200 0.0000 1 371 66 66 GLN HA H 4.3200 0.0000 1 372 66 66 GLN C C 176.5590 0.0000 1 373 66 66 GLN CA C 55.9000 0.0000 1 374 66 66 GLN CB C 29.7700 0.0000 1 375 66 66 GLN N N 110.5320 0.0000 1 376 67 67 MET H H 8.2690 0.0000 1 377 67 67 MET HA H 4.4900 0.0000 1 378 67 67 MET C C 172.6620 0.0000 1 379 67 67 MET CA C 55.5000 0.0000 1 380 67 67 MET CB C 35.8000 0.0000 1 381 67 67 MET N N 122.0370 0.0000 1 382 68 68 SER H H 7.5160 0.0000 1 383 68 68 SER HA H 4.7700 0.0000 1 384 68 68 SER C C 175.3310 0.0000 1 385 68 68 SER CA C 55.6000 0.0000 1 386 68 68 SER CB C 66.1000 0.0000 1 387 68 68 SER N N 110.5140 0.0000 1 388 69 69 LEU H H 8.0110 0.0000 1 389 69 69 LEU HA H 3.5900 0.0000 1 390 69 69 LEU C C 176.1660 0.0000 1 391 69 69 LEU CA C 57.8000 0.0000 1 392 69 69 LEU CB C 43.4000 0.0000 1 393 69 69 LEU N N 120.4040 0.0000 1 394 70 70 GLY H H 8.7200 0.0000 1 395 70 70 GLY HA3 H 3.7200 0.0000 1 396 70 70 GLY C C 174.0750 0.0000 1 397 70 70 GLY CA C 44.9000 0.0000 1 398 70 70 GLY N N 117.4470 0.0000 1 399 71 71 GLU H H 8.6750 0.0000 1 400 71 71 GLU HA H 4.1000 0.0000 1 401 71 71 GLU C C 174.7720 0.0000 1 402 71 71 GLU CA C 57.0000 0.0000 1 403 71 71 GLU CB C 33.1000 0.0000 1 404 71 71 GLU N N 124.1780 0.0000 1 405 72 72 LYS H H 8.4690 0.0000 1 406 72 72 LYS HA H 5.4600 0.0000 1 407 72 72 LYS C C 175.6540 0.0000 1 408 72 72 LYS CA C 54.9000 0.0000 1 409 72 72 LYS CB C 35.1000 0.0000 1 410 72 72 LYS N N 122.2460 0.0000 1 411 73 73 ALA H H 9.5770 0.0000 1 412 73 73 ALA HA H 5.2200 0.0000 1 413 73 73 ALA C C 175.1630 0.0000 1 414 73 73 ALA CA C 50.9000 0.0000 1 415 73 73 ALA CB C 24.5000 0.0000 1 416 73 73 ALA N N 127.0530 0.0000 1 417 74 74 VAL H H 8.9780 0.0000 1 418 74 74 VAL HA H 5.1400 0.0000 1 419 74 74 VAL C C 176.8120 0.0000 1 420 74 74 VAL CA C 61.2000 0.0000 1 421 74 74 VAL CB C 34.8000 0.0000 1 422 74 74 VAL N N 119.6910 0.0000 1 423 75 75 LEU H H 9.8590 0.0000 1 424 75 75 LEU HA H 5.3700 0.0000 1 425 75 75 LEU C C 175.6240 0.0000 1 426 75 75 LEU CA C 53.0000 0.0000 1 427 75 75 LEU CB C 44.3000 0.0000 1 428 75 75 LEU N N 129.0850 0.0000 1 429 76 76 THR H H 8.8860 0.0000 1 430 76 76 THR HA H 5.0900 0.0000 1 431 76 76 THR C C 174.9350 0.0000 1 432 76 76 THR CA C 63.4000 0.0000 1 433 76 76 THR CB C 68.9000 0.0000 1 434 76 76 THR N N 121.5660 0.0000 1 435 77 77 ILE H H 9.7830 0.0000 1 436 77 77 ILE HA H 5.0000 0.0000 1 437 77 77 ILE C C 175.0810 0.0000 1 438 77 77 ILE CA C 60.5000 0.0000 1 439 77 77 ILE CB C 42.4000 0.0000 1 440 77 77 ILE N N 130.1610 0.0000 1 441 78 78 THR H H 8.6460 0.0000 1 442 78 78 THR HA H 4.7000 0.0000 1 443 78 78 THR C C 174.6400 0.0000 1 444 78 78 THR CA C 61.3000 0.0000 1 445 78 78 THR CB C 67.8800 0.0000 1 446 78 78 THR N N 118.6240 0.0000 1 447 79 79 PRO HA H 4.5100 0.0000 1 448 79 79 PRO C C 179.9890 0.0000 1 449 79 79 PRO CA C 66.2000 0.0000 1 450 79 79 PRO CB C 31.3000 0.0000 1 451 80 80 ASP H H 8.8560 0.0000 1 452 80 80 ASP HA H 4.4900 0.0000 1 453 80 80 ASP C C 176.6900 0.0000 1 454 80 80 ASP CA C 56.3000 0.0000 1 455 80 80 ASP CB C 39.7000 0.0000 1 456 80 80 ASP N N 115.5940 0.0000 1 457 81 81 TYR H H 8.0830 0.0000 1 458 81 81 TYR HA H 4.6100 0.0000 1 459 81 81 TYR C C 173.6030 0.0000 1 460 81 81 TYR CA C 57.4000 0.0000 1 461 81 81 TYR CB C 39.3000 0.0000 1 462 81 81 TYR N N 121.4910 0.0000 1 463 82 82 GLY H H 7.7880 0.0000 1 464 82 82 GLY HA3 H 3.3800 0.0000 1 465 82 82 GLY C C 173.1640 0.0000 1 466 82 82 GLY CA C 45.5000 0.0000 1 467 82 82 GLY N N 110.8630 0.0000 1 468 83 83 TYR H H 9.6420 0.0000 1 469 83 83 TYR HA H 4.3800 0.0000 1 470 83 83 TYR C C 176.4550 0.0000 1 471 83 83 TYR CA C 58.7000 0.0000 1 472 83 83 TYR CB C 38.6000 0.0000 1 473 83 83 TYR N N 125.8070 0.0000 1 474 84 84 GLY H H 8.6930 0.0000 1 475 84 84 GLY HA3 H 4.0400 0.0000 1 476 84 84 GLY C C 175.4000 0.0000 1 477 84 84 GLY CA C 46.4000 0.0000 1 478 84 84 GLY N N 107.7640 0.0000 1 479 85 85 ALA H H 9.0200 0.0000 1 480 85 85 ALA HA H 4.1300 0.0000 1 481 85 85 ALA C C 178.7100 0.0000 1 482 85 85 ALA CA C 54.7000 0.0000 1 483 85 85 ALA CB C 19.3000 0.0000 1 484 85 85 ALA N N 128.8900 0.0000 1 485 86 86 ARG H H 8.5740 0.0000 1 486 86 86 ARG HA H 4.1800 0.0000 1 487 86 86 ARG C C 178.9040 0.0000 1 488 86 86 ARG CA C 57.8000 0.0000 1 489 86 86 ARG CB C 31.2000 0.0000 1 490 86 86 ARG N N 115.6350 0.0000 1 491 87 87 GLY H H 7.3320 0.0000 1 492 87 87 GLY HA3 H 3.8200 0.0000 1 493 87 87 GLY C C 171.5420 0.0000 1 494 87 87 GLY CA C 44.3000 0.0000 1 495 87 87 GLY N N 102.5100 0.0000 1 496 88 88 PHE H H 8.8170 0.0000 1 497 88 88 PHE HA H 4.6200 0.0000 1 498 88 88 PHE C C 171.4800 0.0000 1 499 88 88 PHE CA C 55.9000 0.0000 1 500 88 88 PHE CB C 39.6000 0.0000 1 501 88 88 PHE N N 121.1520 0.0000 1 502 90 90 PRO HA H 4.7000 0.0000 1 503 90 90 PRO C C 175.9200 0.0000 1 504 90 90 PRO CA C 64.1800 0.0000 1 505 90 90 PRO CB C 34.2200 0.0000 1 506 91 91 VAL H H 7.8070 0.0000 1 507 91 91 VAL HA H 4.0700 0.0000 1 508 91 91 VAL C C 174.7400 0.0000 1 509 91 91 VAL CA C 64.6400 0.0000 1 510 91 91 VAL CB C 34.2200 0.0000 1 511 91 91 VAL N N 121.1500 0.0000 1 512 92 92 ILE H H 7.6230 0.0000 1 513 92 92 ILE HA H 4.5500 0.0000 1 514 92 92 ILE C C 175.1100 0.0000 1 515 92 92 ILE CA C 55.9300 0.0000 1 516 92 92 ILE CB C 39.6000 0.0000 1 517 92 92 ILE N N 118.2300 0.0000 1 518 93 93 PRO HA H 4.5600 0.0000 1 519 93 93 PRO C C 178.3870 0.0000 1 520 93 93 PRO CA C 61.9000 0.0000 1 521 93 93 PRO CB C 32.9000 0.0000 1 522 94 94 GLY H H 9.1390 0.0000 1 523 94 94 GLY HA3 H 3.4400 0.0000 1 524 94 94 GLY C C 172.5320 0.0000 1 525 94 94 GLY CA C 46.6000 0.0000 1 526 94 94 GLY N N 112.0180 0.0000 1 527 95 95 ASN H H 8.4820 0.0000 1 528 95 95 ASN HA H 4.0700 0.0000 1 529 95 95 ASN C C 174.3840 0.0000 1 530 95 95 ASN CA C 54.4000 0.0000 1 531 95 95 ASN CB C 37.9000 0.0000 1 532 95 95 ASN N N 117.6010 0.0000 1 533 96 96 SER H H 8.0110 0.0000 1 534 96 96 SER HA H 4.7000 0.0000 1 535 96 96 SER C C 174.0020 0.0000 1 536 96 96 SER CA C 59.7000 0.0000 1 537 96 96 SER CB C 64.5000 0.0000 1 538 96 96 SER N N 112.7590 0.0000 1 539 97 97 THR H H 8.6650 0.0000 1 540 97 97 THR HA H 4.7300 0.0000 1 541 97 97 THR C C 173.3470 0.0000 1 542 97 97 THR CA C 63.8000 0.0000 1 543 97 97 THR CB C 69.5000 0.0000 1 544 97 97 THR N N 125.8460 0.0000 1 545 98 98 LEU H H 9.1780 0.0000 1 546 98 98 LEU HA H 5.0600 0.0000 1 547 98 98 LEU C C 174.8300 0.0000 1 548 98 98 LEU CA C 53.2000 0.0000 1 549 98 98 LEU CB C 46.7000 0.0000 1 550 98 98 LEU N N 125.4390 0.0000 1 551 99 99 ILE H H 8.7290 0.0000 1 552 99 99 ILE HA H 5.1700 0.0000 1 553 99 99 ILE C C 176.2550 0.0000 1 554 99 99 ILE CA C 59.9000 0.0000 1 555 99 99 ILE CB C 40.0000 0.0000 1 556 99 99 ILE N N 122.5060 0.0000 1 557 100 100 PHE H H 9.6660 0.0000 1 558 100 100 PHE HA H 6.0000 0.0000 1 559 100 100 PHE C C 175.5170 0.0000 1 560 100 100 PHE CA C 55.8000 0.0000 1 561 100 100 PHE CB C 43.1000 0.0000 1 562 100 100 PHE N N 122.6830 0.0000 1 563 101 101 GLU H H 9.3410 0.0000 1 564 101 101 GLU HA H 4.9200 0.0000 1 565 101 101 GLU C C 176.3650 0.0000 1 566 101 101 GLU CA C 56.2000 0.0000 1 567 101 101 GLU CB C 30.8000 0.0000 1 568 101 101 GLU N N 126.2570 0.0000 1 569 102 102 VAL H H 9.1660 0.0000 1 570 102 102 VAL HA H 5.2600 0.0000 1 571 102 102 VAL C C 173.5470 0.0000 1 572 102 102 VAL CA C 60.1000 0.0000 1 573 102 102 VAL CB C 36.5000 0.0000 1 574 102 102 VAL N N 119.7840 0.0000 1 575 103 103 GLU H H 8.8290 0.0000 1 576 103 103 GLU HA H 5.3800 0.0000 1 577 103 103 GLU C C 175.2240 0.0000 1 578 103 103 GLU CA C 54.1000 0.0000 1 579 103 103 GLU CB C 33.1000 0.0000 1 580 103 103 GLU N N 124.8090 0.0000 1 581 104 104 LEU H H 8.5030 0.0000 1 582 104 104 LEU HA H 4.6800 0.0000 1 583 104 104 LEU C C 174.7410 0.0000 1 584 104 104 LEU CA C 54.7000 0.0000 1 585 104 104 LEU CB C 41.8000 0.0000 1 586 104 104 LEU N N 128.4230 0.0000 1 587 105 105 LEU H H 8.4900 0.0000 1 588 105 105 LEU HA H 4.3900 0.0000 1 589 105 105 LEU C C 177.5160 0.0000 1 590 105 105 LEU CA C 55.9000 0.0000 1 591 105 105 LEU CB C 44.3000 0.0000 1 592 105 105 LEU N N 128.8000 0.0000 1 593 106 106 GLY H H 7.8420 0.0000 1 594 106 106 GLY HA2 H 5.0400 0.0000 1 595 106 106 GLY HA3 H 3.6200 0.0000 1 596 106 106 GLY C C 171.9920 0.0000 1 597 106 106 GLY CA C 46.3000 0.0000 1 598 106 106 GLY N N 105.1460 0.0000 1 599 107 107 ILE H H 7.9740 0.0000 1 600 107 107 ILE HA H 4.5100 0.0000 1 601 107 107 ILE C C 175.5440 0.0000 1 602 107 107 ILE CA C 61.2000 0.0000 1 603 107 107 ILE CB C 42.3000 0.0000 1 604 107 107 ILE N N 120.2770 0.0000 1 605 108 108 ASN H H 10.0200 0.0000 1 606 108 108 ASN HA H 4.3900 0.0000 1 607 108 108 ASN C C 174.9860 0.0000 1 608 108 108 ASN CA C 55.7200 0.0000 1 609 108 108 ASN CB C 37.0900 0.0000 1 610 108 108 ASN N N 127.1700 0.0000 1 611 109 109 ASN H H 8.5380 0.0000 1 612 109 109 ASN HA H 4.7900 0.0000 1 613 109 109 ASN C C 174.4300 0.0000 1 614 109 109 ASN CA C 53.8000 0.0000 1 615 109 109 ASN CB C 38.6000 0.0000 1 616 109 109 ASN N N 120.4400 0.0000 1 617 110 110 LYS H H 8.5000 0.0000 1 618 110 110 LYS HA H 4.4200 0.0000 1 619 110 110 LYS C C 176.0620 0.0000 1 620 110 110 LYS CA C 56.8000 0.0000 1 621 110 110 LYS CB C 34.5000 0.0000 1 622 110 110 LYS N N 122.6900 0.0000 1 623 111 111 ARG H H 8.5910 0.0000 1 624 111 111 ARG HA H 5.0300 0.0000 1 625 111 111 ARG C C 175.2060 0.0000 1 626 111 111 ARG CA C 54.0000 0.0000 1 627 111 111 ARG CB C 32.9000 0.0000 1 628 111 111 ARG N N 124.9790 0.0000 1 629 112 112 ALA H H 7.9960 0.0000 1 630 112 112 ALA HA H 3.9500 0.0000 1 631 112 112 ALA C C 168.1800 0.0000 1 632 112 112 ALA CA C 54.0800 0.0000 1 633 112 112 ALA CB C 19.7000 0.0000 1 634 112 112 ALA N N 130.0640 0.0000 1 stop_ save_