data_25953 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of CCHC zinc finger domain of Pcf11 ; _BMRB_accession_number 25953 _BMRB_flat_file_name bmr25953.str _Entry_type original _Submission_date 2016-01-12 _Accession_date 2016-01-12 _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 Yang Fan . . 2 Varani Gabriele . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 397 "13C chemical shifts" 291 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-16 update BMRB 'update entry citation' 2016-11-17 original author 'original release' stop_ _Original_release_date 2016-11-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The C-terminus of Pcf11 forms a novel zinc-finger structure that plays an essential role in mRNA 3'- end processing ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27780845 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang Fan . . 2 Hsu Peter . . 3 Lee Susan D. . 4 Yang Wen . . 5 Hoskinson Derick . . 6 Xu Weihao . . 7 Moore Claire . . 8 Varani Gabriele . . stop_ _Journal_abbreviation RNA _Journal_volume 23 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 98 _Page_last 107 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'CCHC zinc finger domain of Pcf11' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 'ZINC ION' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 8701.422 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; GGSEFSDRSNELEIRGKYVV VPETSQDMAFKXPIXKETVT GVYDEESGEWVWKNTIEVNG KYFXSTXYXETSQNSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 533 GLY 2 534 GLY 3 535 SER 4 536 GLU 5 537 PHE 6 538 SER 7 539 ASP 8 540 ARG 9 541 SER 10 542 ASN 11 543 GLU 12 544 LEU 13 545 GLU 14 546 ILE 15 547 ARG 16 548 GLY 17 549 LYS 18 550 TYR 19 551 VAL 20 552 VAL 21 553 VAL 22 554 PRO 23 555 GLU 24 556 THR 25 557 SER 26 558 GLN 27 559 ASP 28 560 MET 29 561 ALA 30 562 PHE 31 563 LYS 32 564 CY2 33 565 PRO 34 566 ILE 35 567 CY2 36 568 LYS 37 569 GLU 38 570 THR 39 571 VAL 40 572 THR 41 573 GLY 42 574 VAL 43 575 TYR 44 576 ASP 45 577 GLU 46 578 GLU 47 579 SER 48 580 GLY 49 581 GLU 50 582 TRP 51 583 VAL 52 584 TRP 53 585 LYS 54 586 ASN 55 587 THR 56 588 ILE 57 589 GLU 58 590 VAL 59 591 ASN 60 592 GLY 61 593 LYS 62 594 TYR 63 595 PHE 64 596 HE1 65 597 SER 66 598 THR 67 599 CY2 68 600 TYR 69 601 HIE 70 602 GLU 71 603 THR 72 604 SER 73 605 GLN 74 606 ASN 75 607 SER 76 608 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_CY2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common S-[3-({(4Z)-4-[(3-BROMOPHENYL)IMINO]-1,4-DIHYDROQUINAZOLIN-6-YL}AMINO)-3-OXOPROPYL]-L-CYSTEINE _BMRB_code CY2 _PDB_code CY2 _Standard_residue_derivative . _Molecular_mass 490.374 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CAL CAL C . 0 . ? CAX CAX C . 0 . ? BRA BRA BR . 0 . ? CAH CAH C . 0 . ? CAF CAF C . 0 . ? CAI CAI C . 0 . ? CAY CAY C . 0 . ? NAT NAT N . 0 . ? C6 C6 C . 0 . ? C5 C5 C . 0 . ? CAM CAM C . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? CAK CAK C . 0 . ? CAJ CAJ C . 0 . ? CAZ CAZ C . 0 . ? NAS NAS N . 0 . ? CAW CAW C . 0 . ? OAC OAC O . 0 . ? CAO CAO C . 0 . ? CAN CAN C . 0 . ? SG SG S . 0 . ? CB CB C . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? N N N . 0 . ? OXT OXT O . 0 . ? HAL HAL H . 0 . ? HAF HAF H . 0 . ? HAI HAI H . 0 . ? HAM HAM H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? HAK HAK H . 0 . ? HAJ HAJ H . 0 . ? HAS HAS H . 0 . ? HAO1 HAO1 H . 0 . ? HAO2 HAO2 H . 0 . ? HAN1 HAN1 H . 0 . ? HAN2 HAN2 H . 0 . ? HBC1 HBC1 H . 0 . ? HBC2 HBC2 H . 0 . ? HA HA H . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HOT HOT H . 0 . ? HAH HAH H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB CAL CAX ? ? SING CAL CAY ? ? SING CAL HAL ? ? SING CAX BRA ? ? SING CAX CAH ? ? SING CAH HAH ? ? DOUB CAH CAF ? ? SING CAF CAI ? ? SING CAF HAF ? ? DOUB CAI CAY ? ? SING CAI HAI ? ? SING CAY NAT ? ? DOUB NAT C6 ? ? SING C6 C5 ? ? SING C6 N1 ? ? SING C5 CAM ? ? DOUB C5 C4 ? ? DOUB CAM CAZ ? ? SING CAM HAM ? ? DOUB N1 C2 ? ? SING C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? SING N3 H3 ? ? SING C4 CAK ? ? DOUB CAK CAJ ? ? SING CAK HAK ? ? SING CAJ CAZ ? ? SING CAJ HAJ ? ? SING CAZ NAS ? ? SING NAS CAW ? ? SING NAS HAS ? ? DOUB CAW OAC ? ? SING CAW CAO ? ? SING CAO CAN ? ? SING CAO HAO1 ? ? SING CAO HAO2 ? ? SING CAN SG ? ? SING CAN HAN1 ? ? SING CAN HAN2 ? ? SING SG CB ? ? SING CB CA ? ? SING CB HBC1 ? ? SING CB HBC2 ? ? SING CA C ? ? SING CA N ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING N HN1 ? ? SING N HN2 ? ? SING OXT HOT ? ? stop_ save_ save_chem_comp_HE1 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common '4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID' _BMRB_code HE1 _PDB_code HE1 _Standard_residue_derivative . _Molecular_mass 260.247 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons P1 P1 P . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? S1 S1 S . 0 . ? OH OH O . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? HO1 HO1 H . 0 . ? HO2 HO2 H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? HO7 HO7 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H9 H9 H . 0 . ? H10 H10 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 P1 O1 ? ? SING P1 O2 ? ? DOUB P1 O3 ? ? SING P1 C1 ? ? SING O1 HO1 ? ? SING O2 HO2 ? ? DOUB C1 C2 ? ? SING C1 H1 ? ? SING C2 C4 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 S1 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING S1 C8 ? ? SING OH C7 ? ? SING OH HO7 ? ? DOUB C5 C6 ? ? SING C5 C10 ? ? SING C5 H5 ? ? SING C6 C7 ? ? SING C6 H6 ? ? DOUB C7 C8 ? ? SING C8 C9 ? ? DOUB C9 C10 ? ? SING C9 H9 ? ? SING C10 H10 ? ? stop_ save_ save_chem_comp_HIE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide _BMRB_code HIE _PDB_code HIE _Standard_residue_derivative . _Molecular_mass 464.481 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C8 C8 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N2 N2 N . 0 . ? N3 N3 N . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? N4 N4 N . 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 . ? C19 C19 C . 0 . ? C21 C21 C . 0 . ? C1 C1 C . 0 . ? F1 F1 F . 0 . ? O1 O1 O . 0 . ? F2 F2 F . 0 . ? F3 F3 F . 0 . ? O3 O3 O . 0 . ? C7 C7 C . 0 . ? C9 C9 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C20 C20 C . 0 . ? C22 C22 C . 0 . ? C23 C23 C . 0 . ? H8 H8 H . 0 . ? HN1 HN1 H . 0 . ? HN1A HN1A H . 0 . ? H2 H2 H . 0 . ? HN2 HN2 H . 0 . ? H4 H4 H . 0 . ? H10 H10 H . 0 . ? H10A H10A H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H12A H12A H . 0 . ? H13 H13 H . 0 . ? H13A H13A H . 0 . ? H19 H19 H . 0 . ? H19A H19A H . 0 . ? H21 H21 H . 0 . ? H21A H21A H . 0 . ? H21B H21B H . 0 . ? H1 H1 H . 0 . ? HO3 HO3 H . 0 . ? H9 H9 H . 0 . ? H9A H9A H . 0 . ? H17 H17 H . 0 . ? H17A H17A H . 0 . ? H22 H22 H . 0 . ? H22A H22A H . 0 . ? H22B H22B 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 C8 N2 ? ? SING C8 C13 ? ? SING C8 C9 ? ? DOUB C5 C6 ? ? SING C5 N2 ? ? SING C5 C4 ? ? SING C6 C1 ? ? SING C6 C7 ? ? SING N1 C7 ? ? SING C2 C3 ? ? DOUB C2 C1 ? ? DOUB O2 C7 ? ? SING N3 C3 ? ? SING N3 N4 ? ? SING N3 C16 ? ? DOUB C3 C4 ? ? DOUB N4 C14 ? ? SING C10 C11 ? ? SING C10 C9 ? ? SING C11 C12 ? ? SING C11 O3 ? ? SING C12 C13 ? ? SING C14 C15 ? ? SING C14 C23 ? ? DOUB C15 C16 ? ? SING C15 C20 ? ? SING C16 C17 ? ? SING C19 C18 ? ? SING C19 C20 ? ? SING C21 C18 ? ? SING F1 C23 ? ? DOUB O1 C20 ? ? SING F2 C23 ? ? SING F3 C23 ? ? SING C17 C18 ? ? SING C18 C22 ? ? SING C8 H8 ? ? SING N1 HN1 ? ? SING N1 HN1A ? ? SING C2 H2 ? ? SING N2 HN2 ? ? SING C4 H4 ? ? SING C10 H10 ? ? SING C10 H10A ? ? SING C11 H11 ? ? SING C12 H12 ? ? SING C12 H12A ? ? SING C13 H13 ? ? SING C13 H13A ? ? SING C19 H19 ? ? SING C19 H19A ? ? SING C21 H21 ? ? SING C21 H21A ? ? SING C21 H21B ? ? SING C1 H1 ? ? SING O3 HO3 ? ? SING C9 H9 ? ? SING C9 H9A ? ? SING C17 H17 ? ? SING C17 H17A ? ? SING C22 H22 ? ? SING C22 H22A ? ? SING C22 H22B ? ? stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'bakers yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $entity_1 'recombinant technology' . Escherichia coli . pET-28a 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 $entity_1 1 mM '[U-99% 13C; U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement 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_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_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_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_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY-HSQC' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY-HSQC' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 120 . mM pH 7.4 . pH pressure 1 . atm temperature 298 . 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' stop_ loop_ _Sample_label $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_1 _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 1 535 3 SER HA H 4.465 0.004 . 2 535 3 SER HB2 H 3.842 0.003 . 3 535 3 SER C C 174.718 0.000 . 4 535 3 SER CA C 58.323 0.004 . 5 535 3 SER CB C 63.845 0.007 . 6 536 4 GLU H H 8.638 0.004 . 7 536 4 GLU HA H 4.201 0.001 . 8 536 4 GLU HB2 H 1.833 0.003 . 9 536 4 GLU HB3 H 1.872 0.003 . 10 536 4 GLU HG2 H 2.111 0.000 . 11 536 4 GLU HG3 H 2.023 0.000 . 12 536 4 GLU C C 176.241 0.000 . 13 536 4 GLU CA C 57.077 0.000 . 14 536 4 GLU CB C 29.832 0.027 . 15 536 4 GLU CG C 36.054 0.016 . 16 536 4 GLU N N 122.899 0.021 . 17 537 5 PHE H H 8.266 0.006 . 18 537 5 PHE HA H 4.641 0.001 . 19 537 5 PHE HB2 H 2.988 0.002 . 20 537 5 PHE HB3 H 3.178 0.002 . 21 537 5 PHE HD1 H 7.240 0.000 . 22 537 5 PHE HD2 H 7.240 0.000 . 23 537 5 PHE C C 176.005 0.000 . 24 537 5 PHE CA C 57.804 0.052 . 25 537 5 PHE CB C 39.450 0.012 . 26 537 5 PHE N N 120.390 0.002 . 27 538 6 SER H H 8.194 0.006 . 28 538 6 SER HA H 4.399 0.003 . 29 538 6 SER HB2 H 3.841 0.000 . 30 538 6 SER HB3 H 3.841 0.000 . 31 538 6 SER C C 174.167 0.000 . 32 538 6 SER CA C 58.437 0.030 . 33 538 6 SER CB C 63.956 0.011 . 34 538 6 SER N N 117.148 0.049 . 35 539 7 ASP H H 8.333 0.003 . 36 539 7 ASP HA H 4.586 0.000 . 37 539 7 ASP HB2 H 2.710 0.002 . 38 539 7 ASP HB3 H 2.715 0.000 . 39 539 7 ASP C C 176.496 0.000 . 40 539 7 ASP CA C 54.471 0.025 . 41 539 7 ASP CB C 41.021 0.040 . 42 539 7 ASP N N 122.404 0.011 . 43 540 8 ARG H H 8.293 0.004 . 44 540 8 ARG HA H 4.363 0.000 . 45 540 8 ARG HB2 H 1.762 0.002 . 46 540 8 ARG HB3 H 1.930 0.001 . 47 540 8 ARG HG2 H 1.641 0.000 . 48 540 8 ARG HG3 H 1.641 0.000 . 49 540 8 ARG HD2 H 3.174 0.000 . 50 540 8 ARG HD3 H 3.174 0.000 . 51 540 8 ARG C C 176.889 0.000 . 52 540 8 ARG CA C 56.406 0.043 . 53 540 8 ARG CB C 30.365 0.044 . 54 540 8 ARG CG C 27.050 0.000 . 55 540 8 ARG CD C 43.328 0.000 . 56 540 8 ARG N N 121.337 0.053 . 57 541 9 SER H H 8.369 0.005 . 58 541 9 SER HA H 4.319 0.005 . 59 541 9 SER HB2 H 3.882 0.000 . 60 541 9 SER C C 175.060 0.000 . 61 541 9 SER CA C 59.655 0.019 . 62 541 9 SER CB C 63.417 0.002 . 63 541 9 SER N N 116.606 0.030 . 64 542 10 ASN H H 8.451 0.006 . 65 542 10 ASN HA H 4.700 0.002 . 66 542 10 ASN HB2 H 2.828 0.000 . 67 542 10 ASN HB3 H 2.832 0.000 . 68 542 10 ASN HD21 H 7.688 0.000 . 69 542 10 ASN HD22 H 6.885 0.004 . 70 542 10 ASN C C 175.903 0.000 . 71 542 10 ASN CA C 53.788 0.028 . 72 542 10 ASN CB C 38.728 0.019 . 73 542 10 ASN N N 120.759 0.013 . 74 542 10 ASN ND2 N 112.914 0.019 . 75 543 11 GLU H H 8.257 0.003 . 76 543 11 GLU HA H 3.991 0.004 . 77 543 11 GLU HB2 H 2.026 0.000 . 78 543 11 GLU HB3 H 2.029 0.000 . 79 543 11 GLU HG2 H 2.220 0.000 . 80 543 11 GLU HG3 H 2.220 0.000 . 81 543 11 GLU C C 177.658 0.000 . 82 543 11 GLU CA C 58.789 0.070 . 83 543 11 GLU CB C 29.754 0.049 . 84 543 11 GLU CG C 36.233 0.000 . 85 543 11 GLU N N 120.886 0.030 . 86 544 12 LEU H H 8.104 0.004 . 87 544 12 LEU HA H 4.087 0.002 . 88 544 12 LEU HB2 H 1.738 0.001 . 89 544 12 LEU HB3 H 1.561 0.001 . 90 544 12 LEU HG H 1.670 0.000 . 91 544 12 LEU HD1 H 0.913 0.000 . 92 544 12 LEU HD2 H 0.854 0.000 . 93 544 12 LEU C C 179.340 0.000 . 94 544 12 LEU CA C 57.198 0.034 . 95 544 12 LEU CB C 41.611 0.039 . 96 544 12 LEU CG C 27.135 0.000 . 97 544 12 LEU CD1 C 24.746 0.040 . 98 544 12 LEU CD2 C 23.387 0.020 . 99 544 12 LEU N N 119.978 0.028 . 100 545 13 GLU H H 7.995 0.002 . 101 545 13 GLU HA H 4.060 0.000 . 102 545 13 GLU HB2 H 2.048 0.000 . 103 545 13 GLU HB3 H 2.059 0.000 . 104 545 13 GLU HG2 H 2.311 0.000 . 105 545 13 GLU HG3 H 2.300 0.000 . 106 545 13 GLU C C 178.371 0.000 . 107 545 13 GLU CA C 58.243 0.007 . 108 545 13 GLU CB C 29.565 0.018 . 109 545 13 GLU CG C 36.372 0.000 . 110 545 13 GLU N N 120.432 0.019 . 111 546 14 ILE H H 7.828 0.004 . 112 546 14 ILE HA H 3.624 0.001 . 113 546 14 ILE HB H 1.796 0.011 . 114 546 14 ILE HG12 H 1.236 0.001 . 115 546 14 ILE HG13 H 0.807 0.006 . 116 546 14 ILE HG2 H 0.715 0.001 . 117 546 14 ILE HD1 H 0.435 0.005 . 118 546 14 ILE C C 178.857 0.000 . 119 546 14 ILE CA C 63.839 0.044 . 120 546 14 ILE CB C 37.654 0.028 . 121 546 14 ILE CG1 C 28.018 0.071 . 122 546 14 ILE CG2 C 17.576 0.025 . 123 546 14 ILE CD1 C 11.646 0.007 . 124 546 14 ILE N N 119.751 0.017 . 125 547 15 ARG H H 8.313 0.003 . 126 547 15 ARG HA H 4.357 0.000 . 127 547 15 ARG HB2 H 1.779 0.000 . 128 547 15 ARG HB3 H 1.776 0.000 . 129 547 15 ARG HG2 H 1.624 0.000 . 130 547 15 ARG HG3 H 1.675 0.000 . 131 547 15 ARG HD2 H 3.171 0.000 . 132 547 15 ARG HD3 H 3.111 0.000 . 133 547 15 ARG C C 176.842 0.000 . 134 547 15 ARG CA C 57.875 0.062 . 135 547 15 ARG CB C 30.460 0.048 . 136 547 15 ARG CG C 28.141 0.000 . 137 547 15 ARG CD C 43.338 0.009 . 138 547 15 ARG N N 120.304 0.049 . 139 548 16 GLY H H 7.823 0.007 . 140 548 16 GLY HA2 H 3.887 0.000 . 141 548 16 GLY HA3 H 4.116 0.001 . 142 548 16 GLY C C 175.105 0.000 . 143 548 16 GLY CA C 45.460 0.017 . 144 548 16 GLY N N 104.777 0.063 . 145 549 17 LYS H H 7.257 0.004 . 146 549 17 LYS HA H 4.377 0.006 . 147 549 17 LYS HB2 H 1.808 0.000 . 148 549 17 LYS HB3 H 1.808 0.000 . 149 549 17 LYS HG2 H 1.730 0.000 . 150 549 17 LYS HG3 H 1.592 0.000 . 151 549 17 LYS HE2 H 3.039 0.000 . 152 549 17 LYS HE3 H 2.936 0.000 . 153 549 17 LYS C C 175.156 0.000 . 154 549 17 LYS CA C 57.373 0.049 . 155 549 17 LYS CB C 32.147 0.008 . 156 549 17 LYS CG C 25.321 0.032 . 157 549 17 LYS CD C 28.694 0.000 . 158 549 17 LYS CE C 42.335 0.043 . 159 549 17 LYS N N 122.134 0.015 . 160 550 18 TYR H H 8.108 0.008 . 161 550 18 TYR HA H 5.758 0.001 . 162 550 18 TYR HB2 H 3.091 0.000 . 163 550 18 TYR HB3 H 3.091 0.000 . 164 550 18 TYR HD1 H 7.028 0.000 . 165 550 18 TYR HD2 H 7.028 0.000 . 166 550 18 TYR HE1 H 6.798 0.000 . 167 550 18 TYR HE2 H 6.798 0.000 . 168 550 18 TYR C C 174.650 0.000 . 169 550 18 TYR CA C 56.030 0.078 . 170 550 18 TYR CB C 42.227 0.017 . 171 550 18 TYR CD2 C 133.423 0.000 . 172 550 18 TYR CE2 C 118.222 0.000 . 173 550 18 TYR N N 117.482 0.049 . 174 551 19 VAL H H 8.549 0.003 . 175 551 19 VAL HA H 4.459 0.005 . 176 551 19 VAL HB H 2.150 0.000 . 177 551 19 VAL HG1 H 1.102 0.000 . 178 551 19 VAL HG2 H 1.060 0.000 . 179 551 19 VAL C C 174.974 0.000 . 180 551 19 VAL CA C 60.038 0.063 . 181 551 19 VAL CB C 36.793 0.020 . 182 551 19 VAL CG1 C 21.877 0.001 . 183 551 19 VAL CG2 C 22.775 0.017 . 184 551 19 VAL N N 117.964 0.108 . 185 552 20 VAL H H 8.642 0.007 . 186 552 20 VAL HA H 4.159 0.000 . 187 552 20 VAL HB H 1.872 0.001 . 188 552 20 VAL HG1 H 1.010 0.000 . 189 552 20 VAL HG2 H 1.044 0.000 . 190 552 20 VAL C C 175.545 0.000 . 191 552 20 VAL CA C 63.152 0.039 . 192 552 20 VAL CB C 31.958 0.036 . 193 552 20 VAL CG1 C 21.150 0.006 . 194 552 20 VAL CG2 C 22.369 0.045 . 195 552 20 VAL N N 126.679 0.028 . 196 553 21 VAL H H 8.341 0.003 . 197 553 21 VAL HA H 2.459 0.000 . 198 553 21 VAL HB H 1.463 0.000 . 199 553 21 VAL HG1 H -0.362 0.000 . 200 553 21 VAL HG2 H 0.317 0.000 . 201 553 21 VAL CA C 61.168 0.000 . 202 553 21 VAL CB C 31.384 0.000 . 203 553 21 VAL CG1 C 20.461 0.000 . 204 553 21 VAL CG2 C 20.151 0.000 . 205 553 21 VAL N N 129.744 0.027 . 206 554 22 PRO HA H 4.388 0.004 . 207 554 22 PRO HB2 H 1.887 0.002 . 208 554 22 PRO HB3 H 2.282 0.002 . 209 554 22 PRO HG2 H 1.889 0.000 . 210 554 22 PRO HG3 H 1.889 0.000 . 211 554 22 PRO HD2 H 2.797 0.005 . 212 554 22 PRO HD3 H 3.276 0.006 . 213 554 22 PRO C C 178.374 0.000 . 214 554 22 PRO CA C 62.576 0.042 . 215 554 22 PRO CB C 32.755 0.028 . 216 554 22 PRO CG C 27.055 0.041 . 217 554 22 PRO CD C 51.907 0.022 . 218 555 23 GLU H H 8.904 0.006 . 219 555 23 GLU HA H 4.054 0.001 . 220 555 23 GLU HB2 H 2.076 0.000 . 221 555 23 GLU HB3 H 2.076 0.000 . 222 555 23 GLU HG2 H 2.314 0.000 . 223 555 23 GLU HG3 H 2.302 0.000 . 224 555 23 GLU C C 176.757 0.000 . 225 555 23 GLU CA C 58.501 0.044 . 226 555 23 GLU CB C 29.413 0.015 . 227 555 23 GLU CG C 36.155 0.000 . 228 555 23 GLU N N 122.440 0.034 . 229 556 24 THR H H 7.160 0.002 . 230 556 24 THR HA H 4.152 0.003 . 231 556 24 THR HB H 4.486 0.000 . 232 556 24 THR HG2 H 1.252 0.001 . 233 556 24 THR C C 175.161 0.000 . 234 556 24 THR CA C 61.379 0.033 . 235 556 24 THR CB C 68.976 0.045 . 236 556 24 THR CG2 C 22.136 0.006 . 237 556 24 THR N N 104.703 0.035 . 238 557 25 SER H H 7.405 0.003 . 239 557 25 SER HA H 4.529 0.002 . 240 557 25 SER HB2 H 3.823 0.001 . 241 557 25 SER HB3 H 3.824 0.000 . 242 557 25 SER C C 175.325 0.000 . 243 557 25 SER CA C 58.036 0.082 . 244 557 25 SER CB C 63.214 0.033 . 245 557 25 SER N N 116.705 0.018 . 246 558 26 GLN H H 8.915 0.009 . 247 558 26 GLN HA H 4.169 0.001 . 248 558 26 GLN HB2 H 2.067 0.000 . 249 558 26 GLN HB3 H 2.082 0.000 . 250 558 26 GLN HG2 H 2.407 0.000 . 251 558 26 GLN HG3 H 2.400 0.000 . 252 558 26 GLN HE21 H 6.837 0.001 . 253 558 26 GLN HE22 H 7.517 0.001 . 254 558 26 GLN C C 176.491 0.000 . 255 558 26 GLN CA C 57.594 0.008 . 256 558 26 GLN CB C 28.773 0.024 . 257 558 26 GLN CG C 34.009 0.000 . 258 558 26 GLN N N 127.356 0.023 . 259 558 26 GLN NE2 N 112.733 0.018 . 260 559 27 ASP H H 8.275 0.003 . 261 559 27 ASP HA H 4.485 0.001 . 262 559 27 ASP HB2 H 2.627 0.002 . 263 559 27 ASP HB3 H 2.803 0.000 . 264 559 27 ASP C C 175.554 0.000 . 265 559 27 ASP CA C 53.203 0.037 . 266 559 27 ASP CB C 40.526 0.007 . 267 559 27 ASP N N 116.840 0.034 . 268 560 28 MET H H 7.935 0.003 . 269 560 28 MET HA H 3.899 0.008 . 270 560 28 MET HB2 H 1.787 0.002 . 271 560 28 MET HB3 H 2.332 0.003 . 272 560 28 MET HG2 H 2.062 0.000 . 273 560 28 MET HG3 H 2.123 0.000 . 274 560 28 MET HE H 1.074 0.000 . 275 560 28 MET C C 175.044 0.000 . 276 560 28 MET CA C 56.400 0.041 . 277 560 28 MET CB C 30.933 0.040 . 278 560 28 MET CG C 32.096 0.000 . 279 560 28 MET CE C 16.567 0.000 . 280 560 28 MET N N 112.866 0.050 . 281 561 29 ALA H H 7.910 0.002 . 282 561 29 ALA HA H 5.911 0.001 . 283 561 29 ALA HB H 1.137 0.003 . 284 561 29 ALA C C 176.577 0.000 . 285 561 29 ALA CA C 50.977 0.074 . 286 561 29 ALA CB C 23.287 0.028 . 287 561 29 ALA N N 122.207 0.019 . 288 562 30 PHE H H 8.075 0.002 . 289 562 30 PHE HA H 4.636 0.002 . 290 562 30 PHE HB2 H 2.761 0.002 . 291 562 30 PHE HB3 H 2.233 0.000 . 292 562 30 PHE C C 170.988 0.000 . 293 562 30 PHE CA C 56.230 0.100 . 294 562 30 PHE CB C 41.046 0.013 . 295 562 30 PHE N N 117.027 0.014 . 296 563 31 LYS H H 8.392 0.004 . 297 563 31 LYS HA H 4.500 0.002 . 298 563 31 LYS HB2 H 1.415 0.001 . 299 563 31 LYS HB3 H 1.420 0.000 . 300 563 31 LYS HG2 H 0.958 0.000 . 301 563 31 LYS HG3 H 0.960 0.000 . 302 563 31 LYS HD2 H 1.504 0.000 . 303 563 31 LYS HD3 H 1.501 0.000 . 304 563 31 LYS HE2 H 2.850 0.000 . 305 563 31 LYS HE3 H 2.849 0.000 . 306 563 31 LYS C C 176.093 0.000 . 307 563 31 LYS CA C 53.802 0.076 . 308 563 31 LYS CB C 33.679 0.018 . 309 563 31 LYS CG C 24.366 0.000 . 310 563 31 LYS CD C 29.224 0.000 . 311 563 31 LYS CE C 41.649 0.000 . 312 563 31 LYS N N 120.420 0.028 . 313 564 32 CY2 H H 8.456 0.004 . 314 564 32 CY2 HA H 4.639 0.000 . 315 564 32 CY2 HB2 H 3.448 0.000 . 316 564 32 CY2 HB3 H 2.257 0.000 . 317 564 32 CY2 C C 175.820 0.000 . 318 564 32 CY2 CA C 57.545 0.055 . 319 564 32 CY2 CB C 30.650 0.041 . 320 564 32 CY2 N N 132.535 0.021 . 321 565 33 PRO HA H 4.380 0.003 . 322 565 33 PRO HB2 H 2.446 0.005 . 323 565 33 PRO HB3 H 1.939 0.005 . 324 565 33 PRO HG2 H 1.420 0.000 . 325 565 33 PRO HG3 H 1.771 0.000 . 326 565 33 PRO HD2 H 3.711 0.000 . 327 565 33 PRO HD3 H 4.453 0.000 . 328 565 33 PRO C C 177.300 0.000 . 329 565 33 PRO CA C 64.393 0.014 . 330 565 33 PRO CB C 33.005 0.025 . 331 565 33 PRO CG C 27.715 0.000 . 332 565 33 PRO CD C 52.309 0.029 . 333 566 34 ILE H H 8.528 0.003 . 334 566 34 ILE HA H 4.131 0.001 . 335 566 34 ILE HB H 2.014 0.005 . 336 566 34 ILE HG12 H 1.421 0.000 . 337 566 34 ILE HG13 H 1.883 0.000 . 338 566 34 ILE HG2 H 1.040 0.000 . 339 566 34 ILE HD1 H 0.956 0.000 . 340 566 34 ILE C C 176.361 0.000 . 341 566 34 ILE CA C 63.699 0.074 . 342 566 34 ILE CB C 38.797 0.023 . 343 566 34 ILE CG1 C 28.706 0.048 . 344 566 34 ILE CG2 C 16.753 0.026 . 345 566 34 ILE CD1 C 13.290 0.082 . 346 566 34 ILE N N 118.529 0.021 . 347 567 35 CY2 H H 7.770 0.003 . 348 567 35 CY2 HA H 4.932 0.000 . 349 567 35 CY2 HB2 H 3.316 0.000 . 350 567 35 CY2 HB3 H 3.055 0.003 . 351 567 35 CY2 C C 176.175 0.000 . 352 567 35 CY2 CA C 58.801 0.049 . 353 567 35 CY2 CB C 31.243 0.011 . 354 567 35 CY2 N N 116.646 0.023 . 355 568 36 LYS H H 8.038 0.002 . 356 568 36 LYS HA H 4.015 0.001 . 357 568 36 LYS HB2 H 2.268 0.007 . 358 568 36 LYS HB3 H 2.004 0.003 . 359 568 36 LYS HG2 H 1.254 0.000 . 360 568 36 LYS HG3 H 1.328 0.000 . 361 568 36 LYS HD2 H 1.541 0.000 . 362 568 36 LYS HD3 H 1.617 0.000 . 363 568 36 LYS HE2 H 2.987 0.000 . 364 568 36 LYS HE3 H 2.987 0.000 . 365 568 36 LYS C C 175.290 0.000 . 366 568 36 LYS CA C 57.874 0.000 . 367 568 36 LYS CB C 28.635 0.039 . 368 568 36 LYS CG C 25.170 0.000 . 369 568 36 LYS CE C 42.556 0.000 . 370 568 36 LYS N N 116.867 0.017 . 371 569 37 GLU H H 8.380 0.003 . 372 569 37 GLU HA H 4.472 0.003 . 373 569 37 GLU HB2 H 2.112 0.000 . 374 569 37 GLU HB3 H 2.107 0.000 . 375 569 37 GLU HG2 H 2.292 0.000 . 376 569 37 GLU HG3 H 2.292 0.000 . 377 569 37 GLU C C 175.851 0.000 . 378 569 37 GLU CA C 56.201 0.058 . 379 569 37 GLU CB C 31.343 0.024 . 380 569 37 GLU CG C 36.543 0.018 . 381 569 37 GLU N N 120.683 0.034 . 382 570 38 THR H H 8.565 0.008 . 383 570 38 THR HA H 4.378 0.002 . 384 570 38 THR HB H 3.833 0.003 . 385 570 38 THR HG2 H 0.896 0.000 . 386 570 38 THR C C 174.070 0.000 . 387 570 38 THR CA C 63.174 0.064 . 388 570 38 THR CB C 69.853 0.060 . 389 570 38 THR CG2 C 21.882 0.036 . 390 570 38 THR N N 118.082 0.019 . 391 571 39 VAL H H 8.740 0.003 . 392 571 39 VAL HA H 3.871 0.002 . 393 571 39 VAL HB H 0.097 0.002 . 394 571 39 VAL HG1 H 0.020 0.000 . 395 571 39 VAL HG2 H 0.708 0.000 . 396 571 39 VAL C C 174.198 0.000 . 397 571 39 VAL CA C 62.070 0.074 . 398 571 39 VAL CB C 31.930 0.063 . 399 571 39 VAL CG1 C 21.652 0.000 . 400 571 39 VAL CG2 C 20.357 0.000 . 401 571 39 VAL N N 132.533 0.025 . 402 572 40 THR H H 8.089 0.007 . 403 572 40 THR HA H 5.243 0.002 . 404 572 40 THR HB H 4.223 0.005 . 405 572 40 THR HG2 H 1.287 0.001 . 406 572 40 THR C C 175.803 0.000 . 407 572 40 THR CA C 60.095 0.030 . 408 572 40 THR CB C 70.889 0.021 . 409 572 40 THR CG2 C 22.089 0.013 . 410 572 40 THR N N 116.229 0.019 . 411 573 41 GLY H H 8.871 0.004 . 412 573 41 GLY HA2 H 3.552 0.000 . 413 573 41 GLY HA3 H 4.660 0.001 . 414 573 41 GLY C C 172.769 0.000 . 415 573 41 GLY CA C 46.434 0.042 . 416 573 41 GLY N N 110.544 0.017 . 417 574 42 VAL H H 9.473 0.004 . 418 574 42 VAL HA H 4.827 0.000 . 419 574 42 VAL HB H 2.112 0.000 . 420 574 42 VAL HG1 H 1.013 0.000 . 421 574 42 VAL HG2 H 1.039 0.000 . 422 574 42 VAL C C 173.472 0.000 . 423 574 42 VAL CA C 60.001 0.000 . 424 574 42 VAL CB C 35.639 0.012 . 425 574 42 VAL CG1 C 20.214 0.002 . 426 574 42 VAL CG2 C 21.514 0.011 . 427 574 42 VAL N N 120.833 0.013 . 428 575 43 TYR H H 8.410 0.005 . 429 575 43 TYR HA H 3.561 0.001 . 430 575 43 TYR HB2 H 0.778 0.006 . 431 575 43 TYR HB3 H 2.099 0.002 . 432 575 43 TYR HD1 H 5.689 0.000 . 433 575 43 TYR HD2 H 5.689 0.000 . 434 575 43 TYR HE1 H 6.370 0.000 . 435 575 43 TYR HE2 H 6.370 0.000 . 436 575 43 TYR C C 174.622 0.000 . 437 575 43 TYR CA C 58.232 0.081 . 438 575 43 TYR CB C 37.264 0.032 . 439 575 43 TYR CD2 C 132.286 0.000 . 440 575 43 TYR CE2 C 117.486 0.000 . 441 575 43 TYR N N 126.796 0.033 . 442 576 44 ASP H H 8.228 0.003 . 443 576 44 ASP HA H 4.430 0.001 . 444 576 44 ASP HB2 H 2.750 0.000 . 445 576 44 ASP HB3 H 2.017 0.000 . 446 576 44 ASP C C 174.399 0.000 . 447 576 44 ASP CA C 52.509 0.019 . 448 576 44 ASP CB C 42.012 0.051 . 449 576 44 ASP N N 130.548 0.014 . 450 577 45 GLU H H 8.480 0.003 . 451 577 45 GLU HA H 3.579 0.002 . 452 577 45 GLU HB2 H 1.964 0.000 . 453 577 45 GLU HB3 H 1.973 0.000 . 454 577 45 GLU HG2 H 2.299 0.000 . 455 577 45 GLU HG3 H 2.300 0.000 . 456 577 45 GLU C C 178.103 0.000 . 457 577 45 GLU CA C 58.707 0.051 . 458 577 45 GLU CB C 29.510 0.028 . 459 577 45 GLU CG C 36.193 0.000 . 460 577 45 GLU N N 125.178 0.020 . 461 578 46 GLU H H 8.126 0.006 . 462 578 46 GLU HA H 3.969 0.000 . 463 578 46 GLU HB2 H 2.007 0.001 . 464 578 46 GLU HB3 H 2.014 0.000 . 465 578 46 GLU HG2 H 2.155 0.000 . 466 578 46 GLU HG3 H 2.155 0.000 . 467 578 46 GLU C C 177.632 0.000 . 468 578 46 GLU CA C 59.039 0.026 . 469 578 46 GLU CB C 29.386 0.003 . 470 578 46 GLU CG C 36.478 0.000 . 471 578 46 GLU N N 117.933 0.042 . 472 579 47 SER H H 7.510 0.003 . 473 579 47 SER HA H 4.343 0.000 . 474 579 47 SER HB2 H 3.790 0.001 . 475 579 47 SER HB3 H 3.670 0.001 . 476 579 47 SER C C 176.070 0.000 . 477 579 47 SER CA C 58.557 0.016 . 478 579 47 SER CB C 64.809 0.013 . 479 579 47 SER N N 111.483 0.032 . 480 580 48 GLY H H 8.196 0.002 . 481 580 48 GLY HA2 H 3.557 0.000 . 482 580 48 GLY HA3 H 3.900 0.000 . 483 580 48 GLY C C 173.600 0.000 . 484 580 48 GLY CA C 46.106 0.031 . 485 580 48 GLY N N 113.307 0.012 . 486 581 49 GLU H H 6.994 0.003 . 487 581 49 GLU HA H 4.705 0.000 . 488 581 49 GLU HB2 H 1.962 0.000 . 489 581 49 GLU HB3 H 1.530 0.004 . 490 581 49 GLU HG2 H 2.067 0.000 . 491 581 49 GLU HG3 H 2.068 0.000 . 492 581 49 GLU C C 174.750 0.000 . 493 581 49 GLU CA C 53.869 0.062 . 494 581 49 GLU CB C 32.610 0.029 . 495 581 49 GLU CG C 34.928 0.000 . 496 581 49 GLU N N 116.623 0.019 . 497 582 50 TRP H H 8.841 0.007 . 498 582 50 TRP HA H 4.801 0.000 . 499 582 50 TRP HB2 H 3.026 0.003 . 500 582 50 TRP HB3 H 2.750 0.001 . 501 582 50 TRP HD1 H 7.339 0.000 . 502 582 50 TRP HE1 H 10.053 0.000 . 503 582 50 TRP HZ2 H 7.242 0.000 . 504 582 50 TRP C C 176.750 0.000 . 505 582 50 TRP CA C 57.033 0.039 . 506 582 50 TRP CB C 28.857 0.030 . 507 582 50 TRP CD1 C 127.236 0.000 . 508 582 50 TRP CZ2 C 114.335 0.000 . 509 582 50 TRP N N 122.364 0.012 . 510 582 50 TRP NE1 N 129.258 0.000 . 511 583 51 VAL H H 9.440 0.003 . 512 583 51 VAL HA H 5.116 0.000 . 513 583 51 VAL HB H 1.995 0.000 . 514 583 51 VAL HG1 H 0.688 0.000 . 515 583 51 VAL HG2 H 0.725 0.000 . 516 583 51 VAL C C 175.063 0.000 . 517 583 51 VAL CA C 59.398 0.040 . 518 583 51 VAL CB C 36.769 0.007 . 519 583 51 VAL CG1 C 18.803 0.000 . 520 583 51 VAL CG2 C 21.898 0.000 . 521 583 51 VAL N N 115.147 0.022 . 522 584 52 TRP H H 9.295 0.003 . 523 584 52 TRP HA H 5.250 0.003 . 524 584 52 TRP HB2 H 3.635 0.000 . 525 584 52 TRP HB3 H 3.244 0.000 . 526 584 52 TRP HD1 H 6.727 0.000 . 527 584 52 TRP HE1 H 9.356 0.000 . 528 584 52 TRP HZ2 H 6.870 0.000 . 529 584 52 TRP HH2 H 6.726 0.000 . 530 584 52 TRP C C 176.436 0.000 . 531 584 52 TRP CA C 54.401 0.076 . 532 584 52 TRP CB C 28.443 0.027 . 533 584 52 TRP CD1 C 123.252 0.000 . 534 584 52 TRP CZ2 C 113.010 0.000 . 535 584 52 TRP CH2 C 123.961 0.000 . 536 584 52 TRP N N 123.710 0.019 . 537 584 52 TRP NE1 N 127.084 0.000 . 538 585 53 LYS H H 8.689 0.003 . 539 585 53 LYS HA H 4.563 0.002 . 540 585 53 LYS HB2 H 2.072 0.003 . 541 585 53 LYS HB3 H 1.886 0.001 . 542 585 53 LYS HG2 H 1.357 0.000 . 543 585 53 LYS HG3 H 1.584 0.000 . 544 585 53 LYS HD2 H 1.655 0.000 . 545 585 53 LYS HD3 H 1.692 0.000 . 546 585 53 LYS HE2 H 2.774 0.000 . 547 585 53 LYS HE3 H 2.776 0.000 . 548 585 53 LYS C C 178.886 0.000 . 549 585 53 LYS CA C 56.313 0.064 . 550 585 53 LYS CB C 33.433 0.048 . 551 585 53 LYS CG C 26.389 0.047 . 552 585 53 LYS CD C 29.210 0.000 . 553 585 53 LYS CE C 42.056 0.000 . 554 585 53 LYS N N 122.031 0.034 . 555 586 54 ASN H H 8.830 0.004 . 556 586 54 ASN HA H 4.903 0.000 . 557 586 54 ASN HB2 H 3.340 0.002 . 558 586 54 ASN HB3 H 2.775 0.005 . 559 586 54 ASN HD21 H 7.564 0.000 . 560 586 54 ASN HD22 H 7.329 0.000 . 561 586 54 ASN C C 176.043 0.000 . 562 586 54 ASN CA C 54.702 0.018 . 563 586 54 ASN CB C 37.052 0.043 . 564 586 54 ASN N N 123.634 0.043 . 565 586 54 ASN ND2 N 108.969 0.001 . 566 587 55 THR H H 8.179 0.004 . 567 587 55 THR HA H 5.482 0.002 . 568 587 55 THR HB H 3.931 0.002 . 569 587 55 THR HG2 H 1.137 0.001 . 570 587 55 THR C C 171.882 0.000 . 571 587 55 THR CA C 63.252 0.030 . 572 587 55 THR CB C 73.106 0.020 . 573 587 55 THR CG2 C 22.595 0.016 . 574 587 55 THR N N 114.536 0.022 . 575 588 56 ILE H H 8.984 0.002 . 576 588 56 ILE HA H 4.431 0.002 . 577 588 56 ILE HB H 1.566 0.002 . 578 588 56 ILE HG12 H 0.766 0.000 . 579 588 56 ILE HG13 H 1.311 0.000 . 580 588 56 ILE HG2 H 0.738 0.001 . 581 588 56 ILE HD1 H 0.468 0.001 . 582 588 56 ILE C C 171.550 0.000 . 583 588 56 ILE CA C 58.960 0.042 . 584 588 56 ILE CB C 43.352 0.009 . 585 588 56 ILE CG1 C 27.199 0.039 . 586 588 56 ILE CG2 C 17.210 0.026 . 587 588 56 ILE CD1 C 14.577 0.060 . 588 588 56 ILE N N 120.751 0.015 . 589 589 57 GLU H H 8.337 0.004 . 590 589 57 GLU HA H 4.811 0.003 . 591 589 57 GLU HB2 H 1.953 0.000 . 592 589 57 GLU HB3 H 1.686 0.000 . 593 589 57 GLU HG2 H 1.472 0.000 . 594 589 57 GLU HG3 H 1.668 0.000 . 595 589 57 GLU C C 175.587 0.000 . 596 589 57 GLU CA C 54.161 0.041 . 597 589 57 GLU CB C 31.623 0.036 . 598 589 57 GLU CG C 35.295 0.000 . 599 589 57 GLU N N 125.535 0.023 . 600 590 58 VAL H H 9.013 0.002 . 601 590 58 VAL HA H 3.987 0.000 . 602 590 58 VAL HB H 1.737 0.000 . 603 590 58 VAL HG1 H 0.079 0.000 . 604 590 58 VAL HG2 H 0.686 0.000 . 605 590 58 VAL C C 176.078 0.000 . 606 590 58 VAL CA C 61.574 0.035 . 607 590 58 VAL CB C 33.828 0.018 . 608 590 58 VAL CG1 C 19.655 0.000 . 609 590 58 VAL CG2 C 20.501 0.000 . 610 590 58 VAL N N 126.684 0.031 . 611 591 59 ASN H H 9.347 0.002 . 612 591 59 ASN HA H 4.303 0.003 . 613 591 59 ASN HB2 H 3.048 0.003 . 614 591 59 ASN HB3 H 2.699 0.003 . 615 591 59 ASN HD21 H 6.894 0.000 . 616 591 59 ASN HD22 H 7.542 0.000 . 617 591 59 ASN C C 175.223 0.000 . 618 591 59 ASN CA C 54.048 0.022 . 619 591 59 ASN CB C 37.769 0.027 . 620 591 59 ASN N N 127.075 0.006 . 621 591 59 ASN ND2 N 112.654 0.002 . 622 592 60 GLY H H 8.990 0.002 . 623 592 60 GLY HA2 H 3.978 0.000 . 624 592 60 GLY HA3 H 3.492 0.000 . 625 592 60 GLY C C 172.842 0.000 . 626 592 60 GLY CA C 45.281 0.011 . 627 592 60 GLY N N 104.628 0.024 . 628 593 61 LYS H H 7.485 0.003 . 629 593 61 LYS HA H 4.187 0.003 . 630 593 61 LYS HB2 H 1.674 0.004 . 631 593 61 LYS HB3 H 1.450 0.001 . 632 593 61 LYS HG2 H 1.290 0.000 . 633 593 61 LYS HG3 H 1.178 0.000 . 634 593 61 LYS HE2 H 2.983 0.000 . 635 593 61 LYS HE3 H 2.983 0.000 . 636 593 61 LYS C C 173.344 0.000 . 637 593 61 LYS CA C 54.139 0.034 . 638 593 61 LYS CB C 34.946 0.034 . 639 593 61 LYS CG C 24.657 0.050 . 640 593 61 LYS CD C 28.846 0.000 . 641 593 61 LYS CE C 42.146 0.000 . 642 593 61 LYS N N 120.387 0.013 . 643 594 62 TYR H H 7.092 0.004 . 644 594 62 TYR HA H 4.831 0.000 . 645 594 62 TYR HB2 H 0.978 0.001 . 646 594 62 TYR HB3 H 0.980 0.000 . 647 594 62 TYR HD1 H 6.560 0.000 . 648 594 62 TYR HD2 H 6.560 0.000 . 649 594 62 TYR HE1 H 6.747 0.000 . 650 594 62 TYR HE2 H 6.747 0.000 . 651 594 62 TYR C C 173.851 0.000 . 652 594 62 TYR CA C 56.928 0.046 . 653 594 62 TYR CB C 37.574 0.026 . 654 594 62 TYR CD1 C 132.274 0.000 . 655 594 62 TYR CE1 C 117.565 0.000 . 656 594 62 TYR N N 119.730 0.020 . 657 595 63 PHE H H 8.459 0.003 . 658 595 63 PHE HA H 5.038 0.000 . 659 595 63 PHE HB2 H 2.556 0.002 . 660 595 63 PHE HB3 H 3.314 0.001 . 661 595 63 PHE HD1 H 7.057 0.000 . 662 595 63 PHE HD2 H 7.057 0.000 . 663 595 63 PHE C C 177.013 0.000 . 664 595 63 PHE CA C 55.528 0.092 . 665 595 63 PHE CB C 45.398 0.029 . 666 595 63 PHE N N 116.435 0.012 . 667 596 64 HE1 H H 9.113 0.001 . 668 596 64 HE1 HA H 6.064 0.001 . 669 596 64 HE1 HB2 H 3.713 0.000 . 670 596 64 HE1 HB3 H 3.457 0.002 . 671 596 64 HE1 HD2 H 7.619 0.000 . 672 596 64 HE1 HE1 H 7.373 0.009 . 673 596 64 HE1 CA C 58.668 0.041 . 674 596 64 HE1 CB C 32.486 0.031 . 675 596 64 HE1 CD2 C 118.940 0.000 . 676 596 64 HE1 CE1 C 137.120 0.044 . 677 596 64 HE1 N N 118.187 0.020 . 678 597 65 SER H H 8.110 0.006 . 679 597 65 SER HA H 4.798 0.000 . 680 597 65 SER HB2 H 3.583 0.000 . 681 597 65 SER HB3 H 3.585 0.000 . 682 597 65 SER C C 179.336 0.000 . 683 597 65 SER CA C 60.633 0.067 . 684 597 65 SER CB C 62.965 0.021 . 685 597 65 SER N N 118.403 0.046 . 686 598 66 THR H H 9.120 0.008 . 687 598 66 THR HA H 3.991 0.000 . 688 598 66 THR HB H 4.336 0.000 . 689 598 66 THR HG2 H 1.384 0.000 . 690 598 66 THR C C 178.244 0.000 . 691 598 66 THR CA C 64.766 0.058 . 692 598 66 THR CB C 67.467 0.017 . 693 598 66 THR CG2 C 23.356 0.009 . 694 598 66 THR N N 111.927 0.017 . 695 599 67 CY2 H H 6.935 0.004 . 696 599 67 CY2 HA H 4.055 0.003 . 697 599 67 CY2 HB2 H 3.105 0.001 . 698 599 67 CY2 HB3 H 2.936 0.004 . 699 599 67 CY2 C C 177.266 0.000 . 700 599 67 CY2 CA C 63.602 0.086 . 701 599 67 CY2 CB C 30.014 0.021 . 702 599 67 CY2 N N 117.596 0.029 . 703 600 68 TYR H H 8.396 0.003 . 704 600 68 TYR HA H 3.597 0.004 . 705 600 68 TYR HB2 H 2.753 0.002 . 706 600 68 TYR HB3 H 2.689 0.001 . 707 600 68 TYR HD1 H 5.889 0.000 . 708 600 68 TYR HD2 H 5.889 0.000 . 709 600 68 TYR HE1 H 6.231 0.000 . 710 600 68 TYR HE2 H 6.231 0.000 . 711 600 68 TYR C C 177.533 0.000 . 712 600 68 TYR CA C 62.134 0.095 . 713 600 68 TYR CB C 39.421 0.019 . 714 600 68 TYR CD2 C 132.480 0.000 . 715 600 68 TYR CE2 C 117.798 0.000 . 716 600 68 TYR N N 119.532 0.016 . 717 601 69 HIE H H 8.417 0.003 . 718 601 69 HIE HA H 4.126 0.001 . 719 601 69 HIE HB2 H 3.264 0.000 . 720 601 69 HIE HB3 H 3.113 0.001 . 721 601 69 HIE CA C 60.119 0.004 . 722 601 69 HIE CB C 29.903 0.030 . 723 601 69 HIE N N 117.457 0.016 . 724 602 70 GLU H H 8.094 0.002 . 725 602 70 GLU HA H 4.081 0.000 . 726 602 70 GLU HB2 H 2.098 0.001 . 727 602 70 GLU HB3 H 2.070 0.000 . 728 602 70 GLU C C 177.912 0.000 . 729 602 70 GLU CA C 58.160 0.004 . 730 602 70 GLU CB C 29.733 0.010 . 731 602 70 GLU CG C 36.351 0.000 . 732 602 70 GLU N N 118.228 0.026 . 733 603 71 THR H H 7.578 0.004 . 734 603 71 THR HA H 4.265 0.000 . 735 603 71 THR HB H 4.149 0.000 . 736 603 71 THR HG2 H 1.197 0.000 . 737 603 71 THR C C 175.279 0.000 . 738 603 71 THR CA C 63.116 0.051 . 739 603 71 THR CB C 69.801 0.026 . 740 603 71 THR CG2 C 21.488 0.000 . 741 603 71 THR N N 111.252 0.026 . 742 604 72 SER H H 7.849 0.002 . 743 604 72 SER HA H 4.221 0.002 . 744 604 72 SER HB2 H 3.572 0.000 . 745 604 72 SER HB3 H 3.630 0.004 . 746 604 72 SER C C 174.838 0.000 . 747 604 72 SER CA C 59.105 0.012 . 748 604 72 SER CB C 63.387 0.017 . 749 604 72 SER N N 117.291 0.013 . 750 605 73 GLN H H 7.971 0.002 . 751 605 73 GLN HE21 H 7.353 0.000 . 752 605 73 GLN HE22 H 6.733 0.000 . 753 605 73 GLN C C 175.801 0.000 . 754 605 73 GLN CA C 56.080 0.000 . 755 605 73 GLN CB C 28.926 0.000 . 756 605 73 GLN CG C 33.595 0.000 . 757 605 73 GLN N N 120.747 0.006 . 758 605 73 GLN NE2 N 112.613 0.001 . 759 606 74 ASN HD21 H 7.580 0.000 . 760 606 74 ASN HD22 H 6.895 0.000 . 761 606 74 ASN ND2 N 113.026 0.000 . 762 608 76 SER H H 8.001 0.004 . 763 608 76 SER CA C 60.256 0.000 . 764 608 76 SER CB C 64.802 0.000 . 765 608 76 SER N N 123.149 0.088 . stop_ save_