data_19857 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Studies of the Phosphorylation of the Mengovirus Leader Protein Reveal Stabilization of Intermolecular Domain Interactions ; _BMRB_accession_number 19857 _BMRB_flat_file_name bmr19857.str _Entry_type original _Submission_date 2014-03-15 _Accession_date 2014-03-15 _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 Bacot-Davis Valjean R. . 2 Porter Frederick W. . 3 Palmenberg Ann C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 159 "13C chemical shifts" 159 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-10-07 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 19854 'Mengovirus Leader Protein Bound to Ran GTPase' 19855 'Mengovirus Leader Protein Bound to Ran GTPase' 19858 'Phosphorylated Mengovirus Leader Protein' stop_ _Original_release_date 2014-10-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structures of Mengovirus Leader Protein, its Phosphorylated Derivatives, and in Complex with Nuclear Transport Protein, RanGTPase' _Citation_status 'in press' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bacot-Davis Valjean R. . 2 Ciomperlik J. J. . 3 Basta H. A. . 4 Cornilescu Claudia C. . 5 Palmenberg Ann C. . stop_ _Journal_abbreviation 'Proc. Nat. Acad. Sci, U.S.A.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Phosphorylated Mengovirus Leader Protein' _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 8422.059 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; GSTAMATTMEQEICAHSMTF EECPKCSALQYRNGFYLLKY DEEWXPEELLXDGEDDVFDP DLDMEVVFETQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 THR 4 4 ALA 5 5 MET 6 6 ALA 7 7 THR 8 8 THR 9 9 MET 10 10 GLU 11 11 GLN 12 12 GLU 13 13 ILE 14 14 CYS 15 15 ALA 16 16 HIS 17 17 SER 18 18 MET 19 19 THR 20 20 PHE 21 21 GLU 22 22 GLU 23 23 CYS 24 24 PRO 25 25 LYS 26 26 CYS 27 27 SER 28 28 ALA 29 29 LEU 30 30 GLN 31 31 TYR 32 32 ARG 33 33 ASN 34 34 GLY 35 35 PHE 36 36 TYR 37 37 LEU 38 38 LEU 39 39 LYS 40 40 TYR 41 41 ASP 42 42 GLU 43 43 GLU 44 44 TRP 45 45 PTR 46 46 PRO 47 47 GLU 48 48 GLU 49 49 LEU 50 50 LEU 51 51 TPO 52 52 ASP 53 53 GLY 54 54 GLU 55 55 ASP 56 56 ASP 57 57 VAL 58 58 PHE 59 59 ASP 60 60 PRO 61 61 ASP 62 62 LEU 63 63 ASP 64 64 MET 65 65 GLU 66 66 VAL 67 67 VAL 68 68 PHE 69 69 GLU 70 70 THR 71 71 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 19084 full_length_mengoL 100.00 71 97.18 97.18 2.11e-42 BMRB 19855 entity_1 100.00 71 97.18 97.18 2.11e-42 BMRB 19858 entity_1 100.00 71 98.59 98.59 3.71e-42 PDB 2M7Y "The Mengovirus Leader Protein" 100.00 71 97.18 97.18 2.11e-42 PDB 2MMH "Unphosphorylated Mengovirus Leader Protein: Nmr Studies Of The Phosphorylation Of The Mengovirus Leader Protein Reveal Stabiliz" 100.00 71 97.18 97.18 2.11e-42 PDB 2MMI "Mengovirus Leader: Structural Characterization Of The Mengovirus Leader Protein Bound To Ran Gtpase By Nuclear Magnetic Resonan" 100.00 71 97.18 97.18 2.11e-42 PDB 2MMK "Y41 And T47 Phosphorylation Of The Mengovirus Leader Protein: Nmr Studies Of The Phosphorylation Of The Mengovirus Leader Prote" 100.00 71 100.00 100.00 2.89e-42 PDB 2MML "T47 Phosphorylation Of The Mengovirus Leader Protein: Nmr Studies Of The Phosphorylation Of The Mengovirus Leader Protein Revea" 100.00 71 98.59 98.59 3.71e-42 GB ABB97066 "polyprotein [Mengo virus]" 94.37 2293 97.01 97.01 2.57e-36 SP P12296 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Leader protein; Contains: RecName: Full=Protein VP0; AltName: Full=VP" 94.37 2293 97.01 97.01 2.57e-36 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PTR _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common O-PHOSPHOTYROSINE _BMRB_code PTR _PDB_code PTR _Standard_residue_derivative . _Molecular_mass 261.168 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HO2P HO2P H . 0 . ? HO3P HO3P 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 N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HO2P ? ? SING O3P HO3P ? ? stop_ save_ save_chem_comp_TPO _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOTHREONINE _BMRB_code TPO _PDB_code TPO _Standard_residue_derivative . _Molecular_mass 199.099 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG2 CG2 C . 0 . ? OG1 OG1 O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 H . 0 . ? HG23 HG23 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? HXT HXT 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 N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG2 ? ? SING CB OG1 ? ? SING CB HB ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? SING OG1 P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (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_ _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 _Strain _Variant _Gene_mnemonic $entity_1 encephalomyocarditisvirus 12107 Viruses . Cardiovirus Mengovirus EMCV MENGOVIRUS Leader stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $entity_1 'recombinant technology' . . . BL21 DE3 pET41B 'PURIFIED AND TREATED WITH CK2 AND SYK' $entity_ZN 'obtained from a vendor' . . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'L MENGO TREATED WITH CK2 AND SYK. BUFFER: 20mM HEPES, pH 7.4, 100mM KCl (99.9% purity), 2mM MgCl2 (99.9% purity), 2mM DTT, 0.04% NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-100% 13C; U-100% 15N]' HEPES 20 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'magnesium chloride' 2 mM 'natural abundance' DTT 2 mM 'natural abundance' 'sodium azide' 0.04 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_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_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_SPARTA+ _Saveframe_category software _Name SPARTA+ _Version . loop_ _Vendor _Address _Electronic_address 'Shen and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Kurt W. Thrich, Swiss Federal Institute of Technology ETH' . . stop_ loop_ _Task 'chemical shift assignment' 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_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _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_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_31-P_10 _Saveframe_category NMR_applied_experiment _Experiment_name 31-P _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' 102 . mM pH 7.4 . pH pressure ambient . 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 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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 HCCH-TOCSY' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 31-P 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 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 2 2 SER H H 8.299 0.020 1 2 2 2 SER HB2 H 3.850 0.020 1 3 2 2 SER C C 174.804 0.3 1 4 2 2 SER CB C 63.570 0.3 1 5 2 2 SER N N 133.969 0.3 1 6 3 3 THR H H 8.315 0.020 1 7 3 3 THR HB H 4.240 0.020 1 8 3 3 THR HG2 H 1.201 0.020 1 9 3 3 THR C C 174.266 0.3 1 10 3 3 THR CB C 69.820 0.3 1 11 3 3 THR CG2 C 22.164 0.3 1 12 3 3 THR N N 130.219 0.3 1 13 4 4 ALA H H 8.307 0.020 1 14 4 4 ALA HB H 1.361 0.020 1 15 4 4 ALA C C 177.557 0.3 1 16 4 4 ALA CB C 16.304 0.3 1 17 4 4 ALA N N 132.344 0.3 1 18 5 5 MET H H 8.385 0.020 1 19 5 5 MET HB2 H 2.060 0.020 1 20 5 5 MET HG2 H 2.510 0.020 1 21 5 5 MET C C 175.910 0.3 1 22 5 5 MET CB C 30.757 0.3 1 23 5 5 MET N N 133.719 0.3 1 24 6 6 ALA H H 8.135 0.020 1 25 6 6 ALA HB H 1.395 0.020 1 26 6 6 ALA C C 177.841 0.3 1 27 6 6 ALA CB C 19.039 0.3 1 28 6 6 ALA N N 131.844 0.3 1 29 7 7 THR H H 8.377 0.020 1 30 7 7 THR HB H 4.247 0.020 1 31 7 7 THR HG2 H 1.194 0.020 1 32 7 7 THR C C 174.783 0.3 1 33 7 7 THR CB C 67.867 0.3 1 34 7 7 THR CG2 C 30.757 0.3 1 35 7 7 THR N N 133.594 0.3 1 36 8 8 THR H H 8.307 0.020 1 37 8 8 THR HB H 4.240 0.020 1 38 8 8 THR HG2 H 1.176 0.020 1 39 8 8 THR C C 176.149 0.3 1 40 8 8 THR CB C 67.086 0.3 1 41 8 8 THR CG2 C 16.304 0.3 1 42 8 8 THR N N 131.469 0.3 1 43 9 9 MET H H 8.260 0.020 1 44 9 9 MET HB2 H 1.951 0.020 1 45 9 9 MET C C 176.317 0.3 1 46 9 9 MET CB C 33.492 0.3 1 47 9 9 MET N N 130.969 0.3 1 48 10 10 GLU H H 8.385 0.020 1 49 10 10 GLU HB2 H 1.937 0.020 1 50 10 10 GLU C C 176.344 0.3 1 51 10 10 GLU CB C 34.273 0.3 1 52 10 10 GLU N N 128.844 0.3 1 53 11 11 GLN H H 6.836 0.020 1 54 11 11 GLN HB2 H 1.989 0.020 1 55 11 11 GLN HE21 H 8.704 0.020 1 56 11 11 GLN HE22 H 6.995 0.020 1 57 11 11 GLN C C 175.611 0.3 1 58 11 11 GLN CB C 30.000 0.3 1 59 11 11 GLN N N 128.344 0.3 1 60 12 12 GLU H H 8.385 0.020 1 61 12 12 GLU HB2 H 2.015 0.020 1 62 12 12 GLU HG2 H 2.246 0.020 1 63 12 12 GLU C C 175.333 0.3 1 64 12 12 GLU CB C 31.539 0.3 1 65 12 12 GLU N N 103.719 0.3 1 66 13 13 ILE H H 7.822 0.020 1 67 13 13 ILE HB H 1.784 0.020 1 68 13 13 ILE HG12 H 1.246 0.020 1 69 13 13 ILE HG2 H 0.877 0.020 1 70 13 13 ILE HD1 H 0.677 0.020 1 71 13 13 ILE C C 175.997 0.3 1 72 13 13 ILE CB C 36.226 0.3 1 73 13 13 ILE CG1 C 22.554 0.3 1 74 13 13 ILE CG2 C 17.270 0.3 1 75 13 13 ILE CD1 C 11.500 0.3 1 76 13 13 ILE N N 104.094 0.3 1 77 14 14 CYS H H 8.307 0.020 1 78 14 14 CYS HB2 H 1.804 0.020 1 79 14 14 CYS C C 177.200 0.3 1 80 14 14 CYS CB C 29.586 0.3 1 81 14 14 CYS N N 126.719 0.3 1 82 15 15 ALA H H 7.994 0.020 1 83 15 15 ALA HB H 0.960 0.020 1 84 15 15 ALA C C 177.920 0.3 1 85 15 15 ALA CB C 17.476 0.3 1 86 15 15 ALA N N 104.219 0.3 1 87 16 16 HIS H H 8.315 0.020 1 88 16 16 HIS HB2 H 2.853 0.020 1 89 16 16 HIS C C 174.638 0.3 1 90 16 16 HIS CB C 28.804 0.3 1 91 16 16 HIS N N 104.344 0.3 1 92 17 17 SER H H 8.385 0.020 1 93 17 17 SER HB2 H 4.106 0.020 1 94 17 17 SER HB3 H 4.106 0.020 1 95 17 17 SER C C 172.992 0.3 1 96 17 17 SER CB C 63.179 0.3 1 97 17 17 SER N N 102.344 0.3 1 98 18 18 MET H H 8.299 0.020 1 99 18 18 MET HB2 H 2.018 0.020 1 100 18 18 MET C C 174.174 0.3 1 101 18 18 MET CB C 35.836 0.3 1 102 18 18 MET N N 119.094 0.3 1 103 19 19 THR H H 7.759 0.020 1 104 19 19 THR HB H 4.518 0.020 1 105 19 19 THR HG2 H 1.303 0.020 1 106 19 19 THR C C 174.626 0.3 1 107 19 19 THR CB C 77.242 0.3 1 108 19 19 THR CG2 C 22.440 0.3 1 109 19 19 THR N N 112.719 0.3 1 110 20 20 PHE H H 8.205 0.020 1 111 20 20 PHE HB2 H 2.934 0.020 1 112 20 20 PHE HB3 H 2.934 0.020 1 113 20 20 PHE C C 177.239 0.3 1 114 20 20 PHE CB C 36.226 0.3 1 115 20 20 PHE N N 104.094 0.3 1 116 21 21 GLU H H 8.135 0.020 1 117 21 21 GLU HG2 H 2.280 0.020 1 118 21 21 GLU C C 177.414 0.3 1 119 21 21 GLU CB C 29.976 0.3 1 120 21 21 GLU N N 104.719 0.3 1 121 22 22 GLU H H 8.213 0.020 1 122 22 22 GLU HG2 H 2.180 0.020 1 123 22 22 GLU C C 175.998 0.3 1 124 22 22 GLU CB C 32.320 0.3 1 125 22 22 GLU N N 105.594 0.3 1 126 23 23 CYS H H 8.417 0.020 1 127 23 23 CYS HB2 H 2.900 0.020 1 128 23 23 CYS CB C 31.929 0.3 1 129 23 23 CYS N N 105.719 0.3 1 130 24 24 PRO HB2 H 1.899 0.020 1 131 24 24 PRO HG2 H 1.940 0.020 1 132 24 24 PRO HD2 H 3.950 0.020 1 133 24 24 PRO C C 177.793 0.3 1 134 24 24 PRO CB C 28.023 0.3 1 135 24 24 PRO CD C 49.898 0.3 1 136 24 24 PRO N N 130.719 0.3 1 137 25 25 LYS H H 7.509 0.020 1 138 25 25 LYS HB2 H 1.411 0.020 1 139 25 25 LYS HG2 H 1.080 0.020 1 140 25 25 LYS C C 178.891 0.3 1 141 25 25 LYS CB C 38.570 0.3 1 142 25 25 LYS CE C 42.000 0.3 1 143 25 25 LYS N N 128.469 0.3 1 144 26 26 CYS H H 8.276 0.020 1 145 26 26 CYS HB2 H 2.527 0.020 1 146 26 26 CYS C C 177.188 0.3 1 147 26 26 CYS CB C 29.586 0.3 1 148 26 26 CYS N N 106.219 0.3 1 149 27 27 SER H H 8.385 0.020 1 150 27 27 SER HB2 H 3.896 0.020 1 151 27 27 SER C C 175.727 0.3 1 152 27 27 SER CB C 69.820 0.3 1 153 27 27 SER N N 127.094 0.3 1 154 28 28 ALA H H 8.393 0.020 1 155 28 28 ALA HB H 1.431 0.020 1 156 28 28 ALA C C 178.400 0.3 1 157 28 28 ALA CB C 13.179 0.3 1 158 28 28 ALA N N 119.594 0.3 1 159 29 29 LEU H H 8.385 0.020 1 160 29 29 LEU HB2 H 1.537 0.020 1 161 29 29 LEU HD1 H 0.980 0.020 2 162 29 29 LEU HD2 H 0.870 0.020 2 163 29 29 LEU C C 177.715 0.3 1 164 29 29 LEU CB C 48.336 0.3 1 165 29 29 LEU CD1 C 25.170 0.3 1 166 29 29 LEU CD2 C 23.090 0.3 1 167 29 29 LEU N N 104.969 0.3 1 168 30 30 GLN H H 8.495 0.020 1 169 30 30 GLN HE21 H 7.350 0.020 1 170 30 30 GLN HE22 H 6.780 0.020 1 171 30 30 GLN C C 175.829 0.3 1 172 30 30 GLN CB C 20.211 0.3 1 173 30 30 GLN N N 105.594 0.3 1 174 31 31 TYR H H 8.338 0.020 1 175 31 31 TYR HB2 H 2.873 0.020 1 176 31 31 TYR C C 176.074 0.3 1 177 31 31 TYR CB C 37.398 0.3 1 178 31 31 TYR N N 105.969 0.3 1 179 32 32 ARG H H 7.971 0.020 1 180 32 32 ARG HB2 H 1.673 0.020 1 181 32 32 ARG C C 175.924 0.3 1 182 32 32 ARG CB C 36.617 0.3 1 183 32 32 ARG CD C 39.742 0.3 1 184 32 32 ARG N N 106.094 0.3 1 185 33 33 ASN H H 8.393 0.020 1 186 33 33 ASN HB2 H 2.731 0.020 1 187 33 33 ASN HD21 H 7.570 0.020 1 188 33 33 ASN HD22 H 6.900 0.020 1 189 33 33 ASN C C 175.488 0.3 1 190 33 33 ASN CB C 41.304 0.3 1 191 33 33 ASN N N 106.219 0.3 1 192 34 34 GLY H H 8.057 0.020 1 193 34 34 GLY HA2 H 3.740 0.020 1 194 34 34 GLY C C 173.894 0.3 1 195 34 34 GLY N N 107.469 0.3 1 196 35 35 PHE H H 8.104 0.020 1 197 35 35 PHE HB2 H 2.841 0.020 1 198 35 35 PHE C C 175.393 0.3 1 199 35 35 PHE CB C 38.179 0.3 1 200 35 35 PHE N N 106.344 0.3 1 201 36 36 TYR H H 8.299 0.020 1 202 36 36 TYR HB2 H 2.839 0.020 1 203 36 36 TYR C C 175.157 0.3 1 204 36 36 TYR CB C 39.742 0.3 1 205 36 36 TYR N N 106.719 0.3 1 206 37 37 LEU H H 8.315 0.020 1 207 37 37 LEU HD1 H 0.818 0.020 1 208 37 37 LEU C C 176.500 0.3 1 209 37 37 LEU CB C 41.304 0.3 1 210 37 37 LEU CD1 C 16.304 0.3 1 211 37 37 LEU CD2 C 19.429 0.3 1 212 37 37 LEU N N 108.219 0.3 1 213 38 38 LEU H H 8.393 0.020 1 214 38 38 LEU HB2 H 1.433 0.020 1 215 38 38 LEU HD1 H 0.824 0.020 1 216 38 38 LEU C C 176.636 0.3 1 217 38 38 LEU CB C 43.257 0.3 1 218 38 38 LEU CD1 C 24.840 0.3 1 219 38 38 LEU CD2 C 23.650 0.3 1 220 38 38 LEU N N 117.969 0.3 1 221 39 39 LYS H H 8.385 0.020 1 222 39 39 LYS HB2 H 1.558 0.020 1 223 39 39 LYS C C 175.954 0.3 1 224 39 39 LYS CB C 36.617 0.3 1 225 39 39 LYS CD C 24.390 0.3 1 226 39 39 LYS CE C 42.000 0.3 1 227 39 39 LYS N N 117.094 0.3 1 228 40 40 TYR H H 8.307 0.020 1 229 40 40 TYR CB C 44.429 0.3 1 230 40 40 TYR N N 116.844 0.3 1 231 41 41 ASP H H 8.377 0.020 1 232 41 41 ASP C C 175.909 0.3 1 233 41 41 ASP CB C 36.617 0.3 1 234 41 41 ASP N N 110.594 0.3 1 235 42 42 GLU H H 7.728 0.020 1 236 42 42 GLU C C 176.561 0.3 1 237 42 42 GLU CB C 32.711 0.3 1 238 42 42 GLU N N 109.344 0.3 1 239 43 43 GLU H H 8.268 0.020 1 240 43 43 GLU HB2 H 1.899 0.020 1 241 43 43 GLU C C 175.453 0.3 1 242 43 43 GLU CB C 30.362 0.3 1 243 43 43 GLU N N 104.969 0.3 1 244 44 44 TRP H H 8.057 0.020 1 245 44 44 TRP C C 174.738 0.3 1 246 44 44 TRP CB C 49.898 0.3 1 247 44 44 TRP N N 105.469 0.3 1 248 45 45 PTR CB C 48.726 0.3 1 249 45 45 PTR H H 8.315 0.020 1 250 45 45 PTR N N 105.719 0.3 1 251 46 46 PRO HB2 H 1.870 0.020 1 252 46 46 PRO HD2 H 3.291 0.020 1 253 46 46 PRO C C 176.789 0.3 1 254 46 46 PRO CB C 28.023 0.3 1 255 46 46 PRO CD C 50.280 0.3 1 256 46 46 PRO N N 106.719 0.3 1 257 47 47 GLU H H 8.409 0.020 1 258 47 47 GLU CB C 30.367 0.3 1 259 47 47 GLU N N 106.969 0.3 1 260 49 49 LEU H H 8.377 0.020 1 261 49 49 LEU HD1 H 0.860 0.020 1 262 49 49 LEU C C 176.939 0.3 1 263 49 49 LEU CB C 40.132 0.3 1 264 49 49 LEU CD1 C 24.898 0.3 1 265 49 49 LEU CD2 C 21.773 0.3 1 266 49 49 LEU N N 108.969 0.3 1 267 50 50 LEU H H 8.307 0.020 1 268 50 50 LEU HB2 H 1.591 0.020 1 269 50 50 LEU HD1 H 0.888 0.020 2 270 50 50 LEU HD2 H 0.841 0.020 2 271 50 50 LEU C C 177.384 0.3 1 272 50 50 LEU CB C 41.695 0.3 1 273 50 50 LEU CD1 C 24.950 0.3 1 274 50 50 LEU CD2 C 23.340 0.3 1 275 50 50 LEU N N 118.969 0.3 1 276 51 51 TPO C C 174.158 0.3 1 277 51 51 TPO CB C 81.929 0.3 1 278 51 51 TPO CG2 C 21.480 0.3 1 279 51 51 TPO H H 8.291 0.020 1 280 51 51 TPO HB H 4.239 0.020 1 281 51 51 TPO HG2 H 1.157 0.020 1 282 51 51 TPO N N 103.219 0.3 1 283 52 52 ASP H H 6.789 0.020 1 284 52 52 ASP C C 176.584 0.3 1 285 52 52 ASP CB C 42.867 0.3 1 286 52 52 ASP N N 128.469 0.3 1 287 53 53 GLY H H 8.307 0.020 1 288 53 53 GLY C C 174.215 0.3 1 289 53 53 GLY N N 109.219 0.3 1 290 54 54 GLU H H 8.385 0.020 1 291 54 54 GLU HB2 H 1.901 0.020 1 292 54 54 GLU C C 175.982 0.3 1 293 54 54 GLU CB C 25.679 0.3 1 294 54 54 GLU N N 123.094 0.3 1 295 55 55 ASP H H 8.307 0.020 1 296 55 55 ASP HB2 H 2.561 0.020 1 297 55 55 ASP C C 175.857 0.3 1 298 55 55 ASP CB C 45.992 0.3 1 299 55 55 ASP N N 128.219 0.3 1 300 56 56 ASP H H 8.174 0.020 1 301 56 56 ASP C C 175.795 0.3 1 302 56 56 ASP CB C 43.648 0.3 1 303 56 56 ASP N N 105.344 0.3 1 304 57 57 VAL H H 8.385 0.020 1 305 57 57 VAL HB H 1.991 0.020 1 306 57 57 VAL HG1 H 0.845 0.020 1 307 57 57 VAL C C 175.567 0.3 1 308 57 57 VAL CB C 32.711 0.3 1 309 57 57 VAL CG1 C 31.539 0.3 1 310 57 57 VAL N N 120.094 0.3 1 311 58 58 PHE H H 8.002 0.020 1 312 58 58 PHE C C 174.537 0.3 1 313 58 58 PHE CB C 39.977 0.3 1 314 58 58 PHE N N 106.219 0.3 1 315 59 59 ASP H H 8.307 0.020 1 316 59 59 ASP CB C 41.304 0.3 1 317 59 59 ASP N N 119.844 0.3 1 318 60 60 PRO HB2 H 1.946 0.020 1 319 60 60 PRO HD2 H 3.572 0.020 1 320 60 60 PRO C C 176.830 0.3 1 321 60 60 PRO CB C 27.242 0.3 1 322 60 60 PRO CD C 50.790 0.3 1 323 60 60 PRO N N 131.844 0.3 1 324 61 61 ASP H H 8.323 0.020 1 325 61 61 ASP HB2 H 2.568 0.020 1 326 61 61 ASP C C 176.348 0.3 1 327 61 61 ASP CB C 33.101 0.3 1 328 61 61 ASP N N 109.094 0.3 1 329 62 62 LEU H H 8.385 0.020 1 330 62 62 LEU HD1 H 0.896 0.020 2 331 62 62 LEU HD2 H 0.851 0.020 2 332 62 62 LEU C C 177.087 0.3 1 333 62 62 LEU CB C 49.117 0.3 1 334 62 62 LEU CD1 C 24.860 0.3 1 335 62 62 LEU CD2 C 23.480 0.3 1 336 62 62 LEU N N 121.469 0.3 1 337 63 63 ASP H H 8.393 0.020 1 338 63 63 ASP HB2 H 2.561 0.020 1 339 63 63 ASP C C 176.075 0.3 1 340 63 63 ASP CB C 42.086 0.3 1 341 63 63 ASP N N 132.469 0.3 1 342 64 64 MET H H 8.057 0.020 1 343 64 64 MET CB C 38.570 0.3 1 344 64 64 MET N N 130.719 0.3 1 345 65 65 GLU H H 8.307 0.020 1 346 65 65 GLU HG2 H 2.180 0.020 1 347 65 65 GLU C C 176.208 0.3 1 348 65 65 GLU CB C 35.054 0.3 1 349 65 65 GLU N N 124.094 0.3 1 350 66 66 VAL H H 8.307 0.020 1 351 66 66 VAL HB H 1.933 0.020 1 352 66 66 VAL HG1 H 0.871 0.020 2 353 66 66 VAL HG2 H 0.730 0.020 2 354 66 66 VAL C C 175.656 0.3 1 355 66 66 VAL CB C 32.711 0.3 1 356 66 66 VAL CG1 C 22.554 0.3 1 357 66 66 VAL N N 122.219 0.3 1 358 67 67 VAL H H 10.052 0.020 1 359 67 67 VAL HB H 1.944 0.020 1 360 67 67 VAL HG1 H 0.843 0.020 2 361 67 67 VAL HG2 H 0.710 0.020 2 362 67 67 VAL C C 175.643 0.3 1 363 67 67 VAL CB C 32.972 0.3 1 364 67 67 VAL CG1 C 22.554 0.3 1 365 67 67 VAL N N 113.469 0.3 1 366 68 68 PHE H H 8.362 0.020 1 367 68 68 PHE HB2 H 2.954 0.020 1 368 68 68 PHE C C 175.499 0.3 1 369 68 68 PHE CB C 32.320 0.3 1 370 68 68 PHE N N 125.469 0.3 1 371 69 69 GLU H H 8.135 0.020 1 372 69 69 GLU HB2 H 1.902 0.020 1 373 69 69 GLU C C 176.182 0.3 1 374 69 69 GLU CB C 20.992 0.3 1 375 69 69 GLU N N 108.844 0.3 1 376 70 70 THR H H 8.065 0.020 1 377 70 70 THR HB H 4.205 0.020 1 378 70 70 THR HG2 H 1.202 0.020 1 379 70 70 THR C C 173.695 0.3 1 380 70 70 THR CB C 76.851 0.3 1 381 70 70 THR N N 111.719 0.3 1 382 71 71 GLN H H 8.393 0.020 1 383 71 71 GLN HB2 H 1.910 0.020 1 384 71 71 GLN HE21 H 7.510 0.020 1 385 71 71 GLN HE22 H 6.780 0.020 1 386 71 71 GLN CB C 39.742 0.3 1 387 71 71 GLN N N 129.594 0.3 1 stop_ save_