data_27739 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 15N, 13C and 1H backbone resonance assignments of Human FKBP12 protein bound to FK506 ; _BMRB_accession_number 27739 _BMRB_flat_file_name bmr27739.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" 202 "13C chemical shifts" 301 "15N chemical shifts" 99 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' 27737 'FKBP12 protein from the pathogenic fungi Mucor circinelloides bound to FK506' 27738 'Human FKBP12 protein' 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 'Inhibition 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 isomerase' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; GVQVETISPGDGRTFPKRGQ TCVVHYTGMLEDGKKFDSSR DRNKPFKFMLGKQEVIRGWE EGVAQMSVGQRAKLTISPDY AYGATGHPGIIPPHATLVFD VELLKLE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 VAL 3 3 GLN 4 4 VAL 5 5 GLU 6 6 THR 7 7 ILE 8 8 SER 9 9 PRO 10 10 GLY 11 11 ASP 12 12 GLY 13 13 ARG 14 14 THR 15 15 PHE 16 16 PRO 17 17 LYS 18 18 ARG 19 19 GLY 20 20 GLN 21 21 THR 22 22 CYS 23 23 VAL 24 24 VAL 25 25 HIS 26 26 TYR 27 27 THR 28 28 GLY 29 29 MET 30 30 LEU 31 31 GLU 32 32 ASP 33 33 GLY 34 34 LYS 35 35 LYS 36 36 PHE 37 37 ASP 38 38 SER 39 39 SER 40 40 ARG 41 41 ASP 42 42 ARG 43 43 ASN 44 44 LYS 45 45 PRO 46 46 PHE 47 47 LYS 48 48 PHE 49 49 MET 50 50 LEU 51 51 GLY 52 52 LYS 53 53 GLN 54 54 GLU 55 55 VAL 56 56 ILE 57 57 ARG 58 58 GLY 59 59 TRP 60 60 GLU 61 61 GLU 62 62 GLY 63 63 VAL 64 64 ALA 65 65 GLN 66 66 MET 67 67 SER 68 68 VAL 69 69 GLY 70 70 GLN 71 71 ARG 72 72 ALA 73 73 LYS 74 74 LEU 75 75 THR 76 76 ILE 77 77 SER 78 78 PRO 79 79 ASP 80 80 TYR 81 81 ALA 82 82 TYR 83 83 GLY 84 84 ALA 85 85 THR 86 86 GLY 87 87 HIS 88 88 PRO 89 89 GLY 90 90 ILE 91 91 ILE 92 92 PRO 93 93 PRO 94 94 HIS 95 95 ALA 96 96 THR 97 97 LEU 98 98 VAL 99 99 PHE 100 100 ASP 101 101 VAL 102 102 GLU 103 103 LEU 104 104 LEU 105 105 LYS 106 106 LEU 107 107 GLU 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 AAP36774.1 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 Human 9606 Eukaryota Metazoa Homo sapiens 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 0.7 mM '[U-98% 13C; U-98% 15N]' $entity_FK5 1.4 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 GLY H H 8.3350 0.02 1 2 1 1 GLY HA3 H 2.8300 0.02 1 3 1 1 GLY C C 172.5000 0.3 1 4 1 1 GLY CA C 45.3000 0.3 1 5 1 1 GLY N N 112.1000 0.4 1 6 2 2 VAL H H 7.6056 0.02 1 7 2 2 VAL HA H 4.9900 0.02 1 8 2 2 VAL C C 173.0110 0.3 1 9 2 2 VAL CA C 59.3000 0.3 1 10 2 2 VAL CB C 35.0000 0.3 1 11 2 2 VAL N N 117.7668 0.4 1 12 3 3 GLN H H 8.4620 0.02 1 13 3 3 GLN HA H 4.6400 0.02 1 14 3 3 GLN C C 174.4610 0.3 1 15 3 3 GLN CA C 54.2000 0.3 1 16 3 3 GLN CB C 32.2000 0.3 1 17 3 3 GLN N N 127.1800 0.4 1 18 4 4 VAL H H 8.7710 0.02 1 19 4 4 VAL HA H 4.4900 0.02 1 20 4 4 VAL C C 175.3800 0.3 1 21 4 4 VAL CA C 61.9000 0.3 1 22 4 4 VAL CB C 33.5000 0.3 1 23 4 4 VAL N N 125.5680 0.4 1 24 5 5 GLU H H 8.9120 0.02 1 25 5 5 GLU HA H 4.7500 0.02 1 26 5 5 GLU C C 175.7740 0.3 1 27 5 5 GLU CA C 54.3000 0.3 1 28 5 5 GLU CB C 33.4000 0.3 1 29 5 5 GLU N N 128.4040 0.4 1 30 6 6 THR H H 9.1200 0.02 1 31 6 6 THR HA H 3.8500 0.02 1 32 6 6 THR C C 173.5560 0.3 1 33 6 6 THR CA C 66.7000 0.3 1 34 6 6 THR CB C 69.1000 0.3 1 35 6 6 THR N N 124.3230 0.4 1 36 7 7 ILE H H 9.2670 0.02 1 37 7 7 ILE HA H 4.0300 0.02 1 38 7 7 ILE C C 175.7330 0.3 1 39 7 7 ILE CA C 63.2000 0.3 1 40 7 7 ILE CB C 39.9000 0.3 1 41 7 7 ILE N N 129.3780 0.4 1 42 8 8 SER H H 8.2480 0.02 1 43 8 8 SER HA H 4.9600 0.02 1 44 8 8 SER C C 171.8994 0.3 1 45 8 8 SER CA C 55.6400 0.3 1 46 8 8 SER CB C 64.7000 0.3 1 47 8 8 SER N N 114.5880 0.4 1 48 9 9 PRO HA H 4.3000 0.02 1 49 9 9 PRO C C 177.5460 0.3 1 50 9 9 PRO CA C 63.6000 0.3 1 51 9 9 PRO CB C 33.2000 0.3 1 52 10 10 GLY H H 8.4110 0.02 1 53 10 10 GLY C C 174.1010 0.3 1 54 10 10 GLY CA C 44.1000 0.3 1 55 10 10 GLY N N 107.8820 0.4 1 56 11 11 ASP H H 7.9730 0.02 1 57 11 11 ASP HA H 4.2500 0.02 1 58 11 11 ASP C C 178.2510 0.3 1 59 11 11 ASP CA C 54.6000 0.3 1 60 11 11 ASP CB C 39.7000 0.3 1 61 11 11 ASP N N 118.7080 0.4 1 62 12 12 GLY H H 8.6180 0.02 1 63 12 12 GLY HA3 H 3.9700 0.02 1 64 12 12 GLY C C 173.1960 0.3 1 65 12 12 GLY CA C 46.1000 0.3 1 66 12 12 GLY N N 108.0830 0.4 1 67 13 13 ARG H H 8.4540 0.02 1 68 13 13 ARG HA H 4.6800 0.02 1 69 13 13 ARG C C 174.9770 0.3 1 70 13 13 ARG CA C 56.8000 0.3 1 71 13 13 ARG CB C 34.7000 0.3 1 72 13 13 ARG N N 117.4970 0.4 1 73 14 14 THR H H 10.1900 0.02 1 74 14 14 THR HA H 4.1700 0.02 1 75 14 14 THR C C 172.3280 0.3 1 76 14 14 THR CA C 62.0000 0.3 1 77 14 14 THR CB C 66.7000 0.3 1 78 14 14 THR N N 125.3950 0.4 1 79 15 15 PHE H H 8.0540 0.02 1 80 15 15 PHE HA H 5.1760 0.02 1 81 15 15 PHE C C 174.3829 0.3 1 82 15 15 PHE CA C 54.5600 0.3 1 83 15 15 PHE CB C 40.2000 0.3 1 84 15 15 PHE N N 124.9580 0.4 1 85 16 16 PRO HA H 4.3100 0.02 1 86 16 16 PRO C C 175.3000 0.3 1 87 16 16 PRO CA C 62.9000 0.3 1 88 16 16 PRO CB C 33.5000 0.3 1 89 17 17 LYS H H 8.4210 0.02 1 90 17 17 LYS HA H 4.5700 0.02 1 91 17 17 LYS C C 176.1720 0.3 1 92 17 17 LYS CA C 53.4000 0.3 1 93 17 17 LYS CB C 35.2000 0.3 1 94 17 17 LYS N N 121.3200 0.4 1 95 18 18 ARG H H 8.4110 0.02 1 96 18 18 ARG HA H 3.6200 0.02 1 97 18 18 ARG C C 177.3500 0.3 1 98 18 18 ARG CA C 58.7000 0.3 1 99 18 18 ARG CB C 30.1000 0.3 1 100 18 18 ARG N N 120.3510 0.4 1 101 19 19 GLY H H 8.7730 0.02 1 102 19 19 GLY HA3 H 3.5000 0.02 1 103 19 19 GLY C C 174.1600 0.3 1 104 19 19 GLY CA C 45.0000 0.3 1 105 19 19 GLY N N 112.7260 0.4 1 106 20 20 GLN H H 8.0550 0.02 1 107 20 20 GLN HA H 4.2600 0.02 1 108 20 20 GLN C C 174.8600 0.3 1 109 20 20 GLN CA C 56.3000 0.3 1 110 20 20 GLN CB C 31.2000 0.3 1 111 20 20 GLN N N 118.8250 0.4 1 112 21 21 THR H H 8.6650 0.02 1 113 21 21 THR HA H 4.4400 0.02 1 114 21 21 THR C C 173.8475 0.3 1 115 21 21 THR CA C 63.0000 0.3 1 116 21 21 THR CB C 69.0000 0.3 1 117 21 21 THR N N 119.7770 0.4 1 118 22 22 CYS H H 8.7610 0.02 1 119 22 22 CYS HA H 4.3100 0.02 1 120 22 22 CYS C C 172.6950 0.3 1 121 22 22 CYS CA C 58.0000 0.3 1 122 22 22 CYS CB C 29.5000 0.3 1 123 22 22 CYS N N 125.9600 0.4 1 124 23 23 VAL H H 8.0340 0.02 1 125 23 23 VAL HA H 4.5800 0.02 1 126 23 23 VAL C C 175.8510 0.3 1 127 23 23 VAL CA C 61.7000 0.3 1 128 23 23 VAL CB C 31.8000 0.3 1 129 23 23 VAL N N 123.5670 0.4 1 130 24 24 VAL H H 9.5800 0.02 1 131 24 24 VAL HA H 5.8500 0.02 1 132 24 24 VAL C C 175.7330 0.3 1 133 24 24 VAL CA C 58.3000 0.3 1 134 24 24 VAL CB C 36.4000 0.3 1 135 24 24 VAL N N 119.3540 0.4 1 136 25 25 HIS H H 8.3800 0.02 1 137 25 25 HIS HA H 5.8090 0.02 1 138 25 25 HIS C C 176.5850 0.3 1 139 25 25 HIS CA C 54.9000 0.3 1 140 25 25 HIS CB C 35.9000 0.3 1 141 25 25 HIS N N 118.3050 0.4 1 142 26 26 TYR H H 10.0390 0.02 1 143 26 26 TYR HA H 6.6400 0.02 1 144 26 26 TYR C C 173.8880 0.3 1 145 26 26 TYR CA C 55.9000 0.3 1 146 26 26 TYR CB C 45.2000 0.3 1 147 26 26 TYR N N 118.7430 0.4 1 148 27 27 THR H H 8.9730 0.02 1 149 27 27 THR HA H 4.7600 0.02 1 150 27 27 THR C C 173.3030 0.3 1 151 27 27 THR CA C 62.9000 0.3 1 152 27 27 THR CB C 72.3000 0.3 1 153 27 27 THR N N 117.2210 0.4 1 154 28 28 GLY H H 9.2100 0.02 1 155 28 28 GLY C C 170.7100 0.3 1 156 28 28 GLY CA C 45.5000 0.3 1 157 28 28 GLY N N 114.9660 0.4 1 158 29 29 MET H H 8.9970 0.02 1 159 29 29 MET HA H 5.1400 0.02 1 160 29 29 MET C C 175.6240 0.3 1 161 29 29 MET CA C 54.3000 0.3 1 162 29 29 MET CB C 38.1000 0.3 1 163 29 29 MET N N 125.3980 0.4 1 164 30 30 LEU H H 8.3470 0.02 1 165 30 30 LEU HA H 4.7700 0.02 1 166 30 30 LEU C C 178.9900 0.3 1 167 30 30 LEU CA C 54.2000 0.3 1 168 30 30 LEU CB C 41.9000 0.3 1 169 30 30 LEU N N 119.4090 0.4 1 170 31 31 GLU H H 8.8400 0.02 1 171 31 31 GLU HA H 3.7530 0.02 1 172 31 31 GLU C C 176.3370 0.3 1 173 31 31 GLU CA C 59.6000 0.3 1 174 31 31 GLU CB C 30.2000 0.3 1 175 31 31 GLU N N 120.4320 0.4 1 176 32 32 ASP H H 7.8200 0.02 1 177 32 32 ASP HA H 4.3800 0.02 1 178 32 32 ASP C C 177.0740 0.3 1 179 32 32 ASP CA C 53.6000 0.3 1 180 32 32 ASP CB C 40.3000 0.3 1 181 32 32 ASP N N 115.2830 0.4 1 182 33 33 GLY H H 8.2100 0.02 1 183 33 33 GLY HA3 H 3.6200 0.02 1 184 33 33 GLY C C 174.1510 0.3 1 185 33 33 GLY CA C 44.9000 0.3 1 186 33 33 GLY N N 108.3800 0.4 1 187 34 34 LYS H H 7.7920 0.02 1 188 34 34 LYS HA H 4.0900 0.02 1 189 34 34 LYS C C 176.2800 0.3 1 190 34 34 LYS CA C 57.2000 0.3 1 191 34 34 LYS CB C 33.0000 0.3 1 192 34 34 LYS N N 121.6550 0.4 1 193 35 35 LYS H H 8.5270 0.02 1 194 35 35 LYS HA H 4.4400 0.02 1 195 35 35 LYS C C 176.5895 0.3 1 196 35 35 LYS CA C 56.7000 0.3 1 197 35 35 LYS CB C 33.5000 0.3 1 198 35 35 LYS N N 128.1450 0.4 1 199 36 36 PHE H H 8.4300 0.02 1 200 36 36 PHE HA H 5.1000 0.02 1 201 36 36 PHE C C 174.7040 0.3 1 202 36 36 PHE CA C 56.2000 0.3 1 203 36 36 PHE CB C 41.4000 0.3 1 204 36 36 PHE N N 121.3000 0.4 1 205 37 37 ASP H H 6.9380 0.02 1 206 37 37 ASP HA H 4.8400 0.02 1 207 37 37 ASP C C 175.0340 0.3 1 208 37 37 ASP CA C 54.5000 0.3 1 209 37 37 ASP CB C 44.3000 0.3 1 210 37 37 ASP N N 118.3530 0.4 1 211 38 38 SER H H 8.4150 0.02 1 212 38 38 SER HA H 4.8100 0.02 1 213 38 38 SER C C 175.4460 0.3 1 214 38 38 SER CA C 57.1000 0.3 1 215 38 38 SER CB C 65.5000 0.3 1 216 38 38 SER N N 118.8970 0.4 1 217 39 39 SER H H 8.3530 0.02 1 218 39 39 SER HA H 3.9600 0.02 1 219 39 39 SER C C 176.9610 0.3 1 220 39 39 SER CA C 61.7000 0.3 1 221 39 39 SER CB C 61.8900 0.3 1 222 39 39 SER N N 125.3480 0.4 1 223 40 40 ARG H H 7.7430 0.02 1 224 40 40 ARG HA H 3.5500 0.02 1 225 40 40 ARG C C 179.9180 0.3 1 226 40 40 ARG CA C 58.9000 0.3 1 227 40 40 ARG CB C 29.1000 0.3 1 228 40 40 ARG N N 123.6650 0.4 1 229 41 41 ASP H H 7.0220 0.02 1 230 41 41 ASP HA H 4.2800 0.02 1 231 41 41 ASP C C 176.6190 0.3 1 232 41 41 ASP CA C 56.6000 0.3 1 233 41 41 ASP CB C 40.5000 0.3 1 234 41 41 ASP N N 118.5760 0.4 1 235 42 42 ARG H H 6.6750 0.02 1 236 42 42 ARG HA H 4.4700 0.02 1 237 42 42 ARG C C 175.0920 0.3 1 238 42 42 ARG CA C 55.7000 0.3 1 239 42 42 ARG CB C 31.4000 0.3 1 240 42 42 ARG N N 113.3900 0.4 1 241 43 43 ASN H H 7.6950 0.02 1 242 43 43 ASN HA H 4.3700 0.02 1 243 43 43 ASN C C 174.1320 0.3 1 244 43 43 ASN CA C 54.0000 0.3 1 245 43 43 ASN CB C 38.0000 0.3 1 246 43 43 ASN N N 116.5110 0.4 1 247 44 44 LYS H H 7.3830 0.02 1 248 44 44 LYS HA H 4.9000 0.02 1 249 44 44 LYS C C 172.0034 0.3 1 250 44 44 LYS CA C 53.3500 0.3 1 251 44 44 LYS CB C 35.8600 0.3 1 252 44 44 LYS N N 115.2980 0.4 1 253 45 45 PRO HA H 3.9700 0.02 1 254 45 45 PRO C C 174.7430 0.3 1 255 45 45 PRO CA C 63.1000 0.3 1 256 46 46 PHE H H 9.0840 0.02 1 257 46 46 PHE HA H 4.8900 0.02 1 258 46 46 PHE C C 172.7750 0.3 1 259 46 46 PHE CA C 56.9000 0.3 1 260 46 46 PHE CB C 42.4000 0.3 1 261 46 46 PHE N N 124.1680 0.4 1 262 47 47 LYS H H 7.2040 0.02 1 263 47 47 LYS HA H 5.5500 0.02 1 264 47 47 LYS C C 174.3520 0.3 1 265 47 47 LYS CA C 54.0000 0.3 1 266 47 47 LYS CB C 35.8000 0.3 1 267 47 47 LYS N N 124.8210 0.4 1 268 48 48 PHE H H 8.0090 0.02 1 269 48 48 PHE HA H 4.6500 0.02 1 270 48 48 PHE C C 171.2890 0.3 1 271 48 48 PHE CA C 55.4000 0.3 1 272 48 48 PHE CB C 41.9000 0.3 1 273 48 48 PHE N N 116.1300 0.4 1 274 49 49 MET H H 9.0640 0.02 1 275 49 49 MET HA H 4.6400 0.02 1 276 49 49 MET C C 175.9650 0.3 1 277 49 49 MET CA C 54.3000 0.3 1 278 49 49 MET CB C 34.5000 0.3 1 279 49 49 MET N N 122.8810 0.4 1 280 50 50 LEU H H 8.3150 0.02 1 281 50 50 LEU HA H 4.2400 0.02 1 282 50 50 LEU C C 177.9670 0.3 1 283 50 50 LEU CA C 56.8000 0.3 1 284 50 50 LEU CB C 42.4000 0.3 1 285 50 50 LEU N N 130.8260 0.4 1 286 51 51 GLY H H 10.6730 0.02 1 287 51 51 GLY HA2 H 4.2400 0.02 1 288 51 51 GLY HA3 H 3.7800 0.02 1 289 51 51 GLY C C 174.5440 0.3 1 290 51 51 GLY CA C 45.6000 0.3 1 291 51 51 GLY N N 118.8740 0.4 1 292 52 52 LYS H H 7.6120 0.02 1 293 52 52 LYS HA H 4.4000 0.02 1 294 52 52 LYS C C 175.4040 0.3 1 295 52 52 LYS CA C 55.1000 0.3 1 296 52 52 LYS CB C 33.7000 0.3 1 297 52 52 LYS N N 119.6550 0.4 1 298 53 53 GLN H H 8.9070 0.02 1 299 53 53 GLN HA H 4.0200 0.02 1 300 53 53 GLN C C 175.8576 0.3 1 301 53 53 GLN CA C 57.1400 0.3 1 302 53 53 GLN CB C 26.8077 0.3 1 303 53 53 GLN N N 116.1200 0.4 1 304 54 54 GLU H H 9.1440 0.02 1 305 54 54 GLU HA H 4.2700 0.02 1 306 54 54 GLU N N 116.9450 0.4 1 307 55 55 VAL HA H 4.8300 0.02 1 308 55 55 VAL C C 175.4579 0.3 1 309 55 55 VAL CA C 57.3000 0.3 1 310 55 55 VAL CB C 36.9250 0.3 1 311 56 56 ILE H H 6.8980 0.02 1 312 56 56 ILE HA H 3.9300 0.02 1 313 56 56 ILE C C 177.0900 0.3 1 314 56 56 ILE CA C 61.7000 0.3 1 315 56 56 ILE CB C 38.6000 0.3 1 316 56 56 ILE N N 109.4000 0.4 1 317 57 57 ARG H H 8.7790 0.02 1 318 57 57 ARG HA H 3.9800 0.02 1 319 57 57 ARG C C 179.2270 0.3 1 320 57 57 ARG CA C 60.0000 0.3 1 321 57 57 ARG CB C 31.0000 0.3 1 322 57 57 ARG N N 125.7000 0.4 1 323 58 58 GLY H H 9.8150 0.02 1 324 58 58 GLY HA3 H 3.9300 0.02 1 325 58 58 GLY C C 175.9630 0.3 1 326 58 58 GLY CA C 47.7000 0.3 1 327 58 58 GLY N N 101.7220 0.4 1 328 59 59 TRP H H 7.7040 0.02 1 329 59 59 TRP HA H 3.9800 0.02 1 330 59 59 TRP C C 177.0570 0.3 1 331 59 59 TRP CA C 62.4000 0.3 1 332 59 59 TRP CB C 28.3000 0.3 1 333 59 59 TRP N N 119.3750 0.4 1 334 60 60 GLU H H 7.2690 0.02 1 335 60 60 GLU HA H 4.1200 0.02 1 336 60 60 GLU C C 178.6830 0.3 1 337 60 60 GLU CA C 60.3000 0.3 1 338 60 60 GLU CB C 30.1000 0.3 1 339 60 60 GLU N N 119.1980 0.4 1 340 61 61 GLU H H 8.1020 0.02 1 341 61 61 GLU HA H 4.1900 0.02 1 342 61 61 GLU C C 179.1150 0.3 1 343 61 61 GLU CA C 58.2000 0.3 1 344 61 61 GLU CB C 30.6000 0.3 1 345 61 61 GLU N N 112.2560 0.4 1 346 62 62 GLY H H 7.7130 0.02 1 347 62 62 GLY HA3 H 3.6630 0.02 1 348 62 62 GLY C C 174.5060 0.3 1 349 62 62 GLY CA C 47.0000 0.3 1 350 62 62 GLY N N 107.3370 0.4 1 351 63 63 VAL H H 8.6960 0.02 1 352 63 63 VAL HA H 3.6600 0.02 1 353 63 63 VAL C C 177.1490 0.3 1 354 63 63 VAL CA C 65.7000 0.3 1 355 63 63 VAL CB C 31.2000 0.3 1 356 63 63 VAL N N 120.7430 0.4 1 357 64 64 ALA H H 6.4750 0.02 1 358 64 64 ALA HA H 3.9900 0.02 1 359 64 64 ALA C C 177.5400 0.3 1 360 64 64 ALA CA C 54.5000 0.3 1 361 64 64 ALA CB C 19.4000 0.3 1 362 64 64 ALA N N 115.4580 0.4 1 363 65 65 GLN H H 6.9760 0.02 1 364 65 65 GLN HA H 4.2800 0.02 1 365 65 65 GLN C C 175.5069 0.3 1 366 65 65 GLN CA C 55.6700 0.3 1 367 65 65 GLN CB C 30.3000 0.3 1 368 65 65 GLN N N 111.7560 0.4 1 369 66 66 MET H H 7.7900 0.02 1 370 66 66 MET HA H 4.7500 0.02 1 371 66 66 MET C C 172.5770 0.3 1 372 66 66 MET CA C 55.2000 0.3 1 373 66 66 MET CB C 35.7000 0.3 1 374 66 66 MET N N 121.8000 0.4 1 375 67 67 SER H H 8.1240 0.02 1 376 67 67 SER HA H 4.7800 0.02 1 377 67 67 SER C C 176.2080 0.3 1 378 67 67 SER CA C 54.5000 0.3 1 379 67 67 SER CB C 66.3000 0.3 1 380 67 67 SER N N 107.7230 0.4 1 381 68 68 VAL H H 7.6300 0.02 1 382 68 68 VAL HA H 3.0800 0.02 1 383 68 68 VAL C C 176.2980 0.3 1 384 68 68 VAL CA C 67.0000 0.3 1 385 68 68 VAL CB C 31.9000 0.3 1 386 68 68 VAL N N 119.2460 0.4 1 387 69 69 GLY H H 8.7490 0.02 1 388 69 69 GLY C C 173.8450 0.3 1 389 69 69 GLY CA C 44.4000 0.3 1 390 69 69 GLY N N 116.7860 0.4 1 391 70 70 GLN H H 8.5500 0.02 1 392 70 70 GLN HA H 3.9900 0.02 1 393 70 70 GLN C C 173.6020 0.3 1 394 70 70 GLN CA C 55.8000 0.3 1 395 70 70 GLN CB C 30.8000 0.3 1 396 70 70 GLN N N 123.1220 0.4 1 397 71 71 ARG H H 8.7500 0.02 1 398 71 71 ARG HA H 5.6300 0.02 1 399 71 71 ARG C C 175.5220 0.3 1 400 71 71 ARG CA C 53.9000 0.3 1 401 71 71 ARG CB C 34.1000 0.3 1 402 71 71 ARG N N 124.8000 0.4 1 403 72 72 ALA H H 9.8740 0.02 1 404 72 72 ALA HA H 5.0900 0.02 1 405 72 72 ALA C C 173.0620 0.3 1 406 72 72 ALA CA C 51.0100 0.3 1 407 72 72 ALA CB C 23.9000 0.3 1 408 72 72 ALA N N 131.1080 0.4 1 409 73 73 LYS H H 9.1690 0.02 1 410 73 73 LYS HA H 5.1700 0.02 1 411 73 73 LYS C C 175.9580 0.3 1 412 73 73 LYS CA C 54.8000 0.3 1 413 73 73 LYS CB C 34.8000 0.3 1 414 73 73 LYS N N 120.5400 0.4 1 415 74 74 LEU H H 9.9080 0.02 1 416 74 74 LEU HA H 5.3700 0.02 1 417 74 74 LEU C C 176.0900 0.3 1 418 74 74 LEU CA C 53.5000 0.3 1 419 74 74 LEU CB C 44.1000 0.3 1 420 74 74 LEU N N 130.3510 0.4 1 421 75 75 THR H H 8.8050 0.02 1 422 75 75 THR HA H 5.0400 0.02 1 423 75 75 THR C C 175.0900 0.3 1 424 75 75 THR CA C 63.3000 0.3 1 425 75 75 THR CB C 69.0000 0.3 1 426 75 75 THR N N 121.9540 0.4 1 427 76 76 ILE H H 9.8750 0.02 1 428 76 76 ILE HA H 4.7300 0.02 1 429 76 76 ILE C C 174.0510 0.3 1 430 76 76 ILE CA C 60.9000 0.3 1 431 76 76 ILE CB C 41.8000 0.3 1 432 76 76 ILE N N 129.3710 0.4 1 433 77 77 SER H H 8.6480 0.02 1 434 77 77 SER HA H 4.7200 0.02 1 435 77 77 SER C C 174.0494 0.3 1 436 77 77 SER CA C 57.8000 0.3 1 437 77 77 SER CB C 62.9000 0.3 1 438 77 77 SER N N 123.3420 0.4 1 439 78 78 PRO HA H 4.4800 0.02 1 440 78 78 PRO C C 180.2440 0.3 1 441 78 78 PRO CA C 66.0000 0.3 1 442 78 78 PRO CB C 31.3000 0.3 1 443 79 79 ASP H H 8.8430 0.02 1 444 79 79 ASP HA H 4.4000 0.02 1 445 79 79 ASP C C 176.7110 0.3 1 446 79 79 ASP CA C 56.1000 0.3 1 447 79 79 ASP CB C 39.7000 0.3 1 448 79 79 ASP N N 115.6070 0.4 1 449 80 80 TYR H H 8.0840 0.02 1 450 80 80 TYR HA H 4.4200 0.02 1 451 80 80 TYR C C 173.3560 0.3 1 452 80 80 TYR CA C 57.5000 0.3 1 453 80 80 TYR CB C 39.3000 0.3 1 454 80 80 TYR N N 121.5510 0.4 1 455 81 81 ALA H H 7.8300 0.02 1 456 81 81 ALA HA H 4.3300 0.02 1 457 81 81 ALA C C 175.6840 0.3 1 458 81 81 ALA CA C 51.8000 0.3 1 459 81 81 ALA CB C 19.4000 0.3 1 460 81 81 ALA N N 125.9190 0.4 1 461 82 82 TYR H H 9.2240 0.02 1 462 82 82 TYR HA H 4.2200 0.02 1 463 82 82 TYR C C 176.6020 0.3 1 464 82 82 TYR CA C 59.1000 0.3 1 465 82 82 TYR CB C 38.0000 0.3 1 466 82 82 TYR N N 121.3420 0.4 1 467 83 83 GLY H H 8.6030 0.02 1 468 83 83 GLY C C 175.2923 0.3 1 469 83 83 GLY CA C 47.0400 0.3 1 470 83 83 GLY N N 108.6910 0.4 1 471 84 84 ALA H H 9.0351 0.02 1 472 84 84 ALA HA H 3.2500 0.02 1 473 84 84 ALA C C 177.1170 0.3 1 474 84 84 ALA CA C 53.5000 0.3 1 475 84 84 ALA CB C 19.6769 0.3 1 476 84 84 ALA N N 128.2774 0.4 1 477 85 85 THR H H 7.8030 0.02 1 478 85 85 THR HA H 3.9900 0.02 1 479 85 85 THR C C 177.2750 0.3 1 480 85 85 THR CA C 64.4000 0.3 1 481 85 85 THR CB C 69.9000 0.3 1 482 85 85 THR N N 109.8710 0.4 1 483 86 86 GLY H H 7.2930 0.02 1 484 86 86 GLY C C 171.5900 0.3 1 485 86 86 GLY CA C 44.9000 0.3 1 486 86 86 GLY N N 106.7290 0.4 1 487 87 87 HIS H H 8.7460 0.02 1 488 87 87 HIS HA H 4.8400 0.02 1 489 87 87 HIS C C 173.1288 0.3 1 490 87 87 HIS CA C 54.3000 0.3 1 491 87 87 HIS CB C 32.4000 0.3 1 492 87 87 HIS N N 121.4750 0.4 1 493 88 88 PRO HA H 4.0400 0.02 1 494 88 88 PRO C C 176.2420 0.3 1 495 88 88 PRO CA C 64.9000 0.3 1 496 88 88 PRO CB C 32.3000 0.3 1 497 89 89 GLY H H 8.5470 0.02 1 498 89 89 GLY HA2 H 4.1900 0.02 1 499 89 89 GLY HA3 H 3.5900 0.02 1 500 89 89 GLY C C 174.0670 0.3 1 501 89 89 GLY CA C 45.3000 0.3 1 502 89 89 GLY N N 112.9640 0.4 1 503 90 90 ILE H H 7.9550 0.02 1 504 90 90 ILE HA H 4.2600 0.02 1 505 90 90 ILE C C 173.6050 0.3 1 506 90 90 ILE CA C 63.2000 0.3 1 507 90 90 ILE CB C 42.6000 0.3 1 508 90 90 ILE N N 117.4290 0.4 1 509 91 91 ILE H H 8.1060 0.02 1 510 91 91 ILE HA H 4.5200 0.02 1 511 91 91 ILE C C 174.6290 0.3 1 512 91 91 ILE CA C 55.2100 0.3 1 513 91 91 ILE CB C 39.6000 0.3 1 514 91 91 ILE N N 118.8840 0.4 1 515 93 93 PRO HA H 3.5700 0.02 1 516 93 93 PRO C C 175.5800 0.3 1 517 93 93 PRO CA C 63.6000 0.3 1 518 93 93 PRO CB C 33.6000 0.3 1 519 94 94 HIS H H 7.9480 0.02 1 520 94 94 HIS HA H 3.7900 0.02 1 521 94 94 HIS C C 173.5820 0.3 1 522 94 94 HIS CA C 57.0000 0.3 1 523 94 94 HIS CB C 28.1000 0.3 1 524 94 94 HIS N N 115.5900 0.4 1 525 95 95 ALA H H 7.6600 0.02 1 526 95 95 ALA HA H 4.4600 0.02 1 527 95 95 ALA C C 177.2430 0.3 1 528 95 95 ALA CA C 52.7000 0.3 1 529 95 95 ALA CB C 21.0000 0.3 1 530 95 95 ALA N N 121.9700 0.4 1 531 96 96 THR H H 8.4410 0.02 1 532 96 96 THR HA H 4.6700 0.02 1 533 96 96 THR C C 173.5940 0.3 1 534 96 96 THR CA C 63.7000 0.3 1 535 96 96 THR CB C 69.9000 0.3 1 536 96 96 THR N N 123.2170 0.4 1 537 97 97 LEU H H 8.7380 0.02 1 538 97 97 LEU HA H 5.0800 0.02 1 539 97 97 LEU C C 174.9090 0.3 1 540 97 97 LEU CA C 52.8000 0.3 1 541 97 97 LEU CB C 46.9000 0.3 1 542 97 97 LEU N N 124.7230 0.4 1 543 98 98 VAL H H 8.6700 0.02 1 544 98 98 VAL HA H 5.2100 0.02 1 545 98 98 VAL C C 175.4010 0.3 1 546 98 98 VAL CA C 60.6000 0.3 1 547 98 98 VAL CB C 34.6000 0.3 1 548 98 98 VAL N N 121.4030 0.4 1 549 99 99 PHE H H 9.6180 0.02 1 550 99 99 PHE HA H 5.9100 0.02 1 551 99 99 PHE C C 174.0830 0.3 1 552 99 99 PHE CA C 55.1000 0.3 1 553 99 99 PHE CB C 43.8000 0.3 1 554 99 99 PHE N N 122.1520 0.4 1 555 100 100 ASP H H 8.8880 0.02 1 556 100 100 ASP HA H 5.1200 0.02 1 557 100 100 ASP C C 176.6120 0.3 1 558 100 100 ASP CA C 52.8000 0.3 1 559 100 100 ASP CB C 42.8000 0.3 1 560 100 100 ASP N N 125.0240 0.4 1 561 101 101 VAL H H 9.4590 0.02 1 562 101 101 VAL HA H 4.9800 0.02 1 563 101 101 VAL C C 172.8210 0.3 1 564 101 101 VAL CA C 61.3000 0.3 1 565 101 101 VAL CB C 35.7000 0.3 1 566 101 101 VAL N N 126.2080 0.4 1 567 102 102 GLU H H 9.0690 0.02 1 568 102 102 GLU HA H 5.3300 0.02 1 569 102 102 GLU C C 175.0520 0.3 1 570 102 102 GLU CA C 53.9000 0.3 1 571 102 102 GLU CB C 34.1000 0.3 1 572 102 102 GLU N N 128.0060 0.4 1 573 103 103 LEU H H 8.5620 0.02 1 574 103 103 LEU HA H 4.6200 0.02 1 575 103 103 LEU C C 174.2100 0.3 1 576 103 103 LEU CA C 54.4000 0.3 1 577 103 103 LEU CB C 41.7000 0.3 1 578 103 103 LEU N N 128.4070 0.4 1 579 104 104 LEU H H 9.0080 0.02 1 580 104 104 LEU HA H 4.1500 0.02 1 581 104 104 LEU C C 177.8900 0.3 1 582 104 104 LEU CA C 57.3000 0.3 1 583 104 104 LEU CB C 43.2000 0.3 1 584 104 104 LEU N N 128.7990 0.4 1 585 105 105 LYS H H 7.5920 0.02 1 586 105 105 LYS HA H 4.3100 0.02 1 587 105 105 LYS C C 172.2180 0.3 1 588 105 105 LYS CA C 55.5000 0.3 1 589 105 105 LYS CB C 35.4000 0.3 1 590 105 105 LYS N N 111.7310 0.4 1 591 106 106 LEU H H 8.1830 0.02 1 592 106 106 LEU HA H 5.2400 0.02 1 593 106 106 LEU C C 175.9760 0.3 1 594 106 106 LEU CA C 53.1000 0.3 1 595 106 106 LEU CB C 44.6000 0.3 1 596 106 106 LEU N N 120.3690 0.4 1 597 107 107 GLU H H 8.9510 0.02 1 598 107 107 GLU HA H 4.2500 0.02 1 599 107 107 GLU C C 180.5015 0.3 1 600 107 107 GLU CA C 56.6500 0.3 1 601 107 107 GLU CB C 32.9918 0.3 1 602 107 107 GLU N N 126.8580 0.4 1 stop_ save_