data_18706 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the influenza A virus S31N mutant (19-49) in presence of drug M2WJ332 ; _BMRB_accession_number 18706 _BMRB_flat_file_name bmr18706.str _Entry_type original _Submission_date 2012-09-10 _Accession_date 2012-09-10 _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 Wu Yibing . . 2 Wang Jun . . 3 DeGrado William . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 177 "13C chemical shifts" 114 "15N chemical shifts" 30 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-18 update BMRB 'update entry citation' 2013-01-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and inhibition of the drug-resistant S31N mutant of the M2 ion channel of influenza A virus.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23302696 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Jun . . 2 Wu Yibing . . 3 Ma Chunlong . . 4 Fiorin Giacomo . . 5 Wang Jizhou . . 6 Pinto Lawrence H. . 7 Lamb Robert A. . 8 Klein Michael L. . 9 Degrado William F. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 110 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1315 _Page_last 1320 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'influenza A virus S31N mutant (19-49) in presence of drug M2WJ332' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'influenza A virus S31N mutant (19-49), 1' $S31N 'influenza A virus S31N mutant (19-49), 2' $S31N 'influenza A virus S31N mutant (19-49), 3' $S31N 'influenza A virus S31N mutant (19-49), 4' $S31N (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium $entity_A2Y 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_S31N _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3497.151 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; SNDSSDPLVVAANIIGILHL ILWILDRLFFK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 19 SER 2 20 ASN 3 21 ASP 4 22 SER 5 23 SER 6 24 ASP 7 25 PRO 8 26 LEU 9 27 VAL 10 28 VAL 11 29 ALA 12 30 ALA 13 31 ASN 14 32 ILE 15 33 ILE 16 34 GLY 17 35 ILE 18 36 LEU 19 37 HIS 20 38 LEU 21 39 ILE 22 40 LEU 23 41 TRP 24 42 ILE 25 43 LEU 26 44 ASP 27 45 ARG 28 46 LEU 29 47 PHE 30 48 PHE 31 49 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 25233 entity_1 100.00 31 100.00 100.00 3.77e-11 PDB 2KIH "S31n Mutant Of M2 Proton Channel" 100.00 43 100.00 100.00 3.09e-11 PDB 2LY0 "Solution Nmr Structure Of The Influenza A Virus S31n Mutant (19-49) In Presence Of Drug M2wj332" 100.00 31 100.00 100.00 3.77e-11 PDB 2N70 "Two-fold Symmetric Structure Of The 18-60 Construct Of S31n M2 From Influenza A In Lipid Bilayers" 100.00 43 100.00 100.00 3.09e-11 DBJ BAF57530 "matrix protein 2 [Influenza A virus (A/Hanoi/HN3068/2004(H3N2))]" 96.77 97 100.00 100.00 6.68e-12 DBJ BAF57560 "matrix protein 2 [Influenza A virus (A/Hanoi/ISBM63/2005(H3N2))]" 96.77 97 100.00 100.00 6.68e-12 DBJ BAF57568 "matrix protein 2 [Influenza A virus (A/Hanoi/HN30602/2005(H3N2))]" 96.77 97 100.00 100.00 7.91e-12 DBJ BAF57572 "matrix protein 2 [Influenza A virus (A/Hanoi/HN30607/2005(H3N2))]" 96.77 97 100.00 100.00 6.68e-12 DBJ BAF57576 "matrix protein 2 [Influenza A virus (A/Hanoi/HN30720/2005(H3N2))]" 96.77 97 100.00 100.00 6.68e-12 GB AAO46704 "membrane ion channel M2 [Influenza A virus (A/Chiba/5/71(H3N2))]" 96.77 97 100.00 100.00 5.41e-12 GB AAY98109 "matrix protein 2 [Influenza A virus (A/New York/280/1999(H3N2))]" 96.77 97 100.00 100.00 7.91e-12 GB AAY98219 "matrix protein 2 [Influenza A virus (A/New York/315/1999(H3N2))]" 96.77 97 100.00 100.00 7.91e-12 GB AAZ38475 "matrix protein 2 [Influenza A virus (A/New York/324/1999(H3N2))]" 96.77 97 100.00 100.00 7.91e-12 GB AAZ38596 "matrix protein 2 [Influenza A virus (A/New York/391/2005(H3N2))]" 96.77 97 100.00 100.00 6.68e-12 SP A4U6V3 "RecName: Full=Matrix protein 2" 96.77 97 100.00 100.00 7.91e-12 SP P0C5T4 "RecName: Full=Matrix protein 2; AltName: Full=Proton channel protein M2" 90.32 97 100.00 100.00 1.20e-10 stop_ save_ ############# # Ligands # ############# save_A2Y _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium _BMRB_code A2Y _PDB_code A2Y _Molecular_mass 315.453 _Mol_charge 1 _Mol_paramagnetic no _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O O O . 0 . ? S S S . 0 . ? C1 C1 C . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 1 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C61 C61 C . 0 . ? C62 C62 C . 0 . ? C63 C63 C . 0 . ? C71 C71 C . 0 . ? C72 C72 C . 0 . ? C73 C73 C . 0 . ? C81 C81 C . 0 . ? C82 C82 C . 0 . ? C83 C83 C . 0 . ? H44 H44 H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H15 H15 H . 0 . ? H25 H25 H . 0 . ? H161 H161 H . 0 . ? H261 H261 H . 0 . ? H362 H362 H . 0 . ? H462 H462 H . 0 . ? H563 H563 H . 0 . ? H663 H663 H . 0 . ? H171 H171 H . 0 . ? H272 H272 H . 0 . ? H373 H373 H . 0 . ? H181 H181 H . 0 . ? H281 H281 H . 0 . ? H382 H382 H . 0 . ? H482 H482 H . 0 . ? H583 H583 H . 0 . ? H683 H683 H . 0 . ? H1N2 H1N2 H . 0 . ? H2N2 H2N2 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 O N1 ? ? SING O C11 ? ? SING S C1 ? ? SING S C12 ? ? DOUB C1 C2 ? ? SING C1 H1 ? ? DOUB N1 C9 ? ? SING C2 C3 ? ? SING C2 H2 ? ? SING N2 C5 ? ? SING N2 C10 ? ? SING N2 H1N2 ? ? SING N2 H2N2 ? ? DOUB C3 C12 ? ? SING C3 H3 ? ? SING C4 C9 ? ? DOUB C4 C11 ? ? SING C4 H44 ? ? SING C5 C9 ? ? SING C5 H15 ? ? SING C5 H25 ? ? SING C10 C61 ? ? SING C10 C62 ? ? SING C10 C63 ? ? SING C11 C12 ? ? SING C61 C71 ? ? SING C61 H161 ? ? SING C61 H261 ? ? SING C62 C72 ? ? SING C62 H362 ? ? SING C62 H462 ? ? SING C63 C73 ? ? SING C63 H563 ? ? SING C63 H663 ? ? SING C71 C81 ? ? SING C71 C83 ? ? SING C71 H171 ? ? SING C72 C81 ? ? SING C72 C82 ? ? SING C72 H272 ? ? SING C73 C82 ? ? SING C73 C83 ? ? SING C73 H373 ? ? SING C81 H181 ? ? SING C81 H281 ? ? SING C82 H382 ? ? SING C82 H482 ? ? SING C83 H583 ? ? SING C83 H683 ? ? stop_ _Mol_thiol_state 'not present' _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 $S31N 'influenza A virus' 11320 Viruses . 'Influenzavirus A' 'influenza A virus' 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 $S31N 'recombinant technology' . Escherichia coli . BL21 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 $S31N 2 mM '[U-100% 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 $S31N 2 mM '[U-100% 13C; U-100% 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 $S31N 2 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S31N 2 mM '[U-10% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S31N 2 mM 'mixature of 50% 13C15N and 50% 12C14N' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $S31N 2 mM '13C15N of V27A30N31I33G34' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HN(CA)CB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CB' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_5 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_6 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_4 save_ save_3D_CCH_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH_TOCSY' _Sample_label $sample_2 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' 0.05 . M pH 6.8 . pH pressure 1 . atm temperature 313 . 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 water C 13 protons ppm 4.63 internal indirect . . . 0.251449530 water H 1 protons ppm 4.63 internal direct . . . 1.0 water N 15 protons ppm 3.63 internal indirect . . . 0.101329119 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 '3D HNCA' '3D HN(CA)CB' '3D 1H-15N NOESY' '3D CCH_TOCSY' stop_ loop_ _Sample_label $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'influenza A virus S31N mutant (19-49), 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 20 2 ASN H H 8.313 0.000 1 2 20 2 ASN HA H 4.861 0.000 1 3 20 2 ASN HB2 H 2.887 0.000 2 4 20 2 ASN HB3 H 2.791 0.000 2 5 20 2 ASN HD21 H 6.877 0.000 2 6 20 2 ASN HD22 H 7.619 0.000 2 7 20 2 ASN CA C 53.430 0.000 1 8 20 2 ASN CB C 38.831 0.000 1 9 20 2 ASN N N 120.297 0.000 1 10 21 3 ASP H H 8.280 0.000 1 11 21 3 ASP HA H 4.756 0.000 1 12 21 3 ASP HB2 H 2.741 0.000 1 13 21 3 ASP HB3 H 2.740 0.000 1 14 21 3 ASP CA C 54.305 0.000 1 15 21 3 ASP CB C 41.911 0.000 1 16 21 3 ASP N N 120.233 0.000 1 17 22 4 SER H H 8.347 0.000 1 18 22 4 SER HA H 4.410 0.000 1 19 22 4 SER HB2 H 3.792 0.000 2 20 22 4 SER HB3 H 3.897 0.000 2 21 22 4 SER CA C 58.393 0.000 1 22 22 4 SER CB C 63.850 0.000 1 23 22 4 SER N N 115.690 0.000 1 24 23 5 SER H H 8.235 0.000 1 25 23 5 SER HA H 4.330 0.000 1 26 23 5 SER HB2 H 3.784 0.000 2 27 23 5 SER HB3 H 3.780 0.000 2 28 23 5 SER CA C 58.355 0.000 1 29 23 5 SER CB C 63.851 0.000 1 30 23 5 SER N N 115.951 0.000 1 31 24 6 ASP H H 7.963 0.000 1 32 24 6 ASP HA H 4.827 0.009 1 33 24 6 ASP HB2 H 2.700 0.000 2 34 24 6 ASP HB3 H 2.710 0.000 2 35 24 6 ASP CA C 52.224 0.000 1 36 24 6 ASP CB C 43.514 0.000 1 37 24 6 ASP N N 124.731 0.000 1 38 25 7 PRO HA H 4.129 0.002 1 39 25 7 PRO HB2 H 1.810 0.000 2 40 25 7 PRO HB3 H 2.227 0.000 2 41 25 7 PRO HG2 H 2.036 0.000 1 42 25 7 PRO HG3 H 2.036 0.000 1 43 25 7 PRO HD2 H 3.920 0.000 1 44 25 7 PRO HD3 H 3.919 0.000 1 45 25 7 PRO CA C 65.502 0.000 1 46 25 7 PRO CB C 32.478 0.000 1 47 25 7 PRO CG C 27.398 0.000 1 48 25 7 PRO CD C 50.733 0.000 1 49 26 8 LEU H H 8.240 0.004 1 50 26 8 LEU HA H 4.054 0.000 1 51 26 8 LEU HB2 H 1.853 0.000 2 52 26 8 LEU HB3 H 1.555 0.000 2 53 26 8 LEU HD1 H 0.837 0.000 2 54 26 8 LEU HD2 H 0.939 0.000 2 55 26 8 LEU CA C 57.440 0.000 1 56 26 8 LEU CB C 41.242 0.000 1 57 26 8 LEU CG C 27.545 0.000 1 58 26 8 LEU CD1 C 23.544 0.000 1 59 26 8 LEU CD2 C 25.144 0.000 1 60 26 8 LEU N N 116.951 0.000 1 61 27 9 VAL H H 7.218 0.000 1 62 27 9 VAL HA H 3.447 0.000 1 63 27 9 VAL HB H 2.260 0.000 1 64 27 9 VAL HG1 H 0.686 0.000 2 65 27 9 VAL HG2 H 0.931 0.000 2 66 27 9 VAL CA C 65.752 0.000 1 67 27 9 VAL CB C 25.152 0.000 1 68 27 9 VAL CG1 C 21.396 0.000 1 69 27 9 VAL CG2 C 23.334 0.000 1 70 27 9 VAL N N 118.624 0.000 1 71 28 10 VAL H H 7.866 0.000 1 72 28 10 VAL HA H 3.501 0.002 1 73 28 10 VAL HB H 1.918 0.000 1 74 28 10 VAL HG1 H 0.841 0.000 2 75 28 10 VAL HG2 H 0.984 0.003 2 76 28 10 VAL CA C 66.968 0.000 1 77 28 10 VAL CB C 31.948 0.000 1 78 28 10 VAL CG1 C 21.595 0.000 1 79 28 10 VAL CG2 C 22.647 0.000 1 80 28 10 VAL N N 118.219 0.000 1 81 29 11 ALA H H 8.348 0.000 1 82 29 11 ALA HA H 3.859 0.000 1 83 29 11 ALA HB H 1.388 0.000 1 84 29 11 ALA CA C 55.486 0.000 1 85 29 11 ALA CB C 18.727 0.000 1 86 29 11 ALA N N 117.871 0.000 1 87 30 12 ALA H H 8.452 0.000 1 88 30 12 ALA HA H 3.820 0.001 1 89 30 12 ALA HB H 1.517 0.000 1 90 30 12 ALA CA C 55.509 0.000 1 91 30 12 ALA CB C 18.958 0.000 1 92 30 12 ALA N N 118.323 0.000 1 93 31 13 ASN H H 8.226 0.000 1 94 31 13 ASN HA H 4.470 0.000 1 95 31 13 ASN HB2 H 2.904 0.000 1 96 31 13 ASN HB3 H 2.904 0.000 1 97 31 13 ASN CA C 55.964 0.000 1 98 31 13 ASN CB C 37.441 0.000 1 99 31 13 ASN N N 116.443 0.000 1 100 32 14 ILE H H 8.055 0.000 1 101 32 14 ILE HA H 3.557 0.001 1 102 32 14 ILE HB H 1.953 0.001 1 103 32 14 ILE HG12 H 1.404 0.000 2 104 32 14 ILE HG13 H 1.533 0.000 2 105 32 14 ILE HG2 H 0.825 0.000 1 106 32 14 ILE HD1 H 0.793 0.000 1 107 32 14 ILE CA C 65.529 0.000 1 108 32 14 ILE CB C 37.736 0.000 1 109 32 14 ILE CG1 C 29.800 0.000 1 110 32 14 ILE CG2 C 16.874 0.000 1 111 32 14 ILE CD1 C 13.619 0.000 1 112 32 14 ILE N N 118.219 0.000 1 113 33 15 ILE H H 8.753 0.000 1 114 33 15 ILE HA H 3.590 0.004 1 115 33 15 ILE HB H 2.134 0.000 1 116 33 15 ILE HG12 H 1.656 0.000 2 117 33 15 ILE HG13 H 1.150 0.000 2 118 33 15 ILE HG2 H 0.938 0.003 1 119 33 15 ILE HD1 H 0.760 0.000 1 120 33 15 ILE CA C 65.111 0.000 1 121 33 15 ILE CB C 35.842 0.000 1 122 33 15 ILE CG1 C 31.462 0.000 1 123 33 15 ILE CG2 C 18.709 0.000 1 124 33 15 ILE CD1 C 12.716 0.000 1 125 33 15 ILE N N 120.114 0.000 1 126 34 16 GLY HA2 H 3.615 0.000 2 127 34 16 GLY HA3 H 4.005 0.000 2 128 34 16 GLY CA C 46.649 0.000 1 129 34 16 GLY N N 108.895 0.000 1 130 35 17 ILE H H 7.478 0.003 1 131 35 17 ILE HA H 3.797 0.001 1 132 35 17 ILE HB H 1.962 0.000 1 133 35 17 ILE HG12 H 2.144 0.000 2 134 35 17 ILE HG13 H 1.377 0.000 2 135 35 17 ILE HG2 H 0.829 0.000 1 136 35 17 ILE HD1 H 0.795 0.000 1 137 35 17 ILE CA C 65.632 0.000 1 138 35 17 ILE CB C 37.845 0.000 1 139 35 17 ILE CG1 C 29.449 0.000 1 140 35 17 ILE CG2 C 16.990 0.000 1 141 35 17 ILE CD1 C 13.654 0.000 1 142 35 17 ILE N N 121.351 0.000 1 143 36 18 LEU H H 8.726 0.000 1 144 36 18 LEU HA H 3.870 0.000 1 145 36 18 LEU HB2 H 1.723 0.001 2 146 36 18 LEU HB3 H 1.666 0.000 2 147 36 18 LEU HD1 H 0.774 0.000 2 148 36 18 LEU HD2 H 0.805 0.000 2 149 36 18 LEU CA C 57.867 0.000 1 150 36 18 LEU CB C 42.058 0.000 1 151 36 18 LEU CG C 26.862 0.000 1 152 36 18 LEU CD1 C 24.250 0.000 1 153 36 18 LEU CD2 C 23.896 0.000 1 154 36 18 LEU N N 119.361 0.000 1 155 37 19 HIS H H 9.111 0.000 1 156 37 19 HIS HA H 4.112 0.010 1 157 37 19 HIS HB2 H 3.350 0.002 2 158 37 19 HIS HB3 H 3.148 0.008 2 159 37 19 HIS HD2 H 6.260 0.000 1 160 37 19 HIS HE1 H 4.920 0.000 1 161 37 19 HIS CA C 57.307 0.000 1 162 37 19 HIS CB C 30.893 0.000 1 163 37 19 HIS CD2 C 119.700 0.000 1 164 37 19 HIS CE1 C 135.330 0.000 1 165 37 19 HIS N N 116.547 0.000 1 166 38 20 LEU H H 6.860 0.000 1 167 38 20 LEU HA H 3.013 0.000 1 168 38 20 LEU HB2 H 1.867 0.000 2 169 38 20 LEU HB3 H 1.927 0.004 2 170 38 20 LEU HD1 H 0.851 0.000 2 171 38 20 LEU HD2 H 0.736 0.000 2 172 38 20 LEU CA C 58.434 0.000 1 173 38 20 LEU CB C 37.761 0.000 1 174 38 20 LEU CG C 27.061 0.000 1 175 38 20 LEU CD1 C 25.232 0.000 1 176 38 20 LEU CD2 C 23.487 0.000 1 177 38 20 LEU N N 117.109 0.000 1 178 39 21 ILE H H 7.626 0.000 1 179 39 21 ILE HA H 3.382 0.000 1 180 39 21 ILE HB H 1.943 0.000 1 181 39 21 ILE HG12 H 1.758 0.000 2 182 39 21 ILE HG13 H 0.985 0.000 2 183 39 21 ILE HG2 H 0.822 0.000 1 184 39 21 ILE HD1 H 0.729 0.000 1 185 39 21 ILE CA C 65.812 0.000 1 186 39 21 ILE CB C 37.562 0.000 1 187 39 21 ILE CG1 C 28.699 0.000 1 188 39 21 ILE CG2 C 16.710 0.000 1 189 39 21 ILE CD1 C 12.940 0.000 1 190 39 21 ILE N N 117.022 0.000 1 191 40 22 LEU H H 8.827 0.000 1 192 40 22 LEU HA H 4.012 0.000 1 193 40 22 LEU HB2 H 2.048 0.161 2 194 40 22 LEU HB3 H 2.084 0.000 2 195 40 22 LEU HD1 H 0.876 0.000 2 196 40 22 LEU HD2 H 0.760 0.000 2 197 40 22 LEU CA C 58.032 0.000 1 198 40 22 LEU CB C 41.947 0.000 1 199 40 22 LEU CG C 26.770 0.000 1 200 40 22 LEU CD1 C 26.130 0.000 1 201 40 22 LEU CD2 C 24.100 0.000 1 202 40 22 LEU N N 116.396 0.000 1 203 41 23 TRP H H 8.229 0.000 1 204 41 23 TRP HA H 4.343 0.000 1 205 41 23 TRP HB2 H 3.048 0.000 2 206 41 23 TRP HB3 H 3.041 0.010 2 207 41 23 TRP HD1 H 7.340 0.000 1 208 41 23 TRP HE1 H 11.099 0.000 1 209 41 23 TRP HZ2 H 7.891 0.000 1 210 41 23 TRP HZ3 H 6.760 0.000 1 211 41 23 TRP HH2 H 7.001 0.000 1 212 41 23 TRP CA C 62.301 0.000 1 213 41 23 TRP CB C 27.395 0.000 1 214 41 23 TRP CD1 C 127.000 0.000 1 215 41 23 TRP CZ2 C 114.000 0.000 1 216 41 23 TRP CH2 C 124.000 0.000 1 217 41 23 TRP N N 119.815 0.000 1 218 41 23 TRP NE1 N 131.070 0.000 1 219 42 24 ILE H H 8.432 0.000 1 220 42 24 ILE HA H 3.051 0.000 1 221 42 24 ILE HB H 1.920 0.000 1 222 42 24 ILE HG12 H 1.022 0.000 2 223 42 24 ILE HG13 H 1.932 0.000 2 224 42 24 ILE HG2 H 0.765 0.000 1 225 42 24 ILE HD1 H 0.707 0.000 1 226 42 24 ILE CA C 65.166 0.000 1 227 42 24 ILE CB C 37.696 0.000 1 228 42 24 ILE CG1 C 29.265 0.000 1 229 42 24 ILE CG2 C 17.316 0.000 1 230 42 24 ILE CD1 C 13.266 0.000 1 231 42 24 ILE N N 118.537 0.000 1 232 43 25 LEU H H 8.149 0.000 1 233 43 25 LEU HA H 4.005 0.000 1 234 43 25 LEU HB2 H 1.472 0.000 2 235 43 25 LEU HB3 H 2.168 0.000 2 236 43 25 LEU HD1 H 0.877 0.002 2 237 43 25 LEU HD2 H 0.900 0.000 2 238 43 25 LEU CA C 58.472 0.000 1 239 43 25 LEU CB C 41.942 0.000 1 240 43 25 LEU CG C 26.770 0.000 1 241 43 25 LEU CD1 C 26.125 0.000 1 242 43 25 LEU CD2 C 23.323 0.000 1 243 43 25 LEU N N 118.124 0.000 1 244 44 26 ASP H H 8.572 0.011 1 245 44 26 ASP HA H 4.580 0.000 1 246 44 26 ASP HB2 H 3.340 0.000 2 247 44 26 ASP HB3 H 3.079 0.000 2 248 44 26 ASP CA C 58.165 0.000 1 249 44 26 ASP CB C 43.647 0.000 1 250 44 26 ASP N N 119.401 0.000 1 251 45 27 ARG H H 7.962 0.000 1 252 45 27 ARG HA H 3.954 0.000 1 253 45 27 ARG HB2 H 1.464 0.000 2 254 45 27 ARG HB3 H 1.375 0.000 2 255 45 27 ARG HG2 H 1.679 0.000 2 256 45 27 ARG HG3 H 1.792 0.000 2 257 45 27 ARG HD2 H 3.199 0.000 2 258 45 27 ARG HD3 H 3.002 0.000 2 259 45 27 ARG CA C 56.437 0.000 1 260 45 27 ARG CB C 29.411 0.000 1 261 45 27 ARG CG C 26.601 0.000 1 262 45 27 ARG CD C 42.907 0.000 1 263 45 27 ARG N N 115.835 0.000 1 264 46 28 LEU H H 8.047 0.000 1 265 46 28 LEU HA H 3.952 0.000 1 266 46 28 LEU HB2 H 1.381 0.000 2 267 46 28 LEU HB3 H 0.585 0.000 2 268 46 28 LEU HD1 H 0.555 0.003 2 269 46 28 LEU HD2 H 0.600 0.000 2 270 46 28 LEU CA C 56.521 0.000 1 271 46 28 LEU CB C 43.024 0.000 1 272 46 28 LEU CG C 26.527 0.000 1 273 46 28 LEU CD1 C 23.066 0.000 1 274 46 28 LEU CD2 C 25.783 0.000 1 275 46 28 LEU N N 114.591 0.000 1 276 47 29 PHE H H 8.030 0.000 1 277 47 29 PHE HA H 4.618 0.005 1 278 47 29 PHE HB2 H 2.622 0.006 1 279 47 29 PHE HB3 H 2.622 0.006 1 280 47 29 PHE HD1 H 7.236 0.003 1 281 47 29 PHE HD2 H 7.236 0.003 1 282 47 29 PHE HE1 H 7.121 0.000 1 283 47 29 PHE HE2 H 7.121 0.000 1 284 47 29 PHE HZ H 7.065 0.000 1 285 47 29 PHE CA C 59.065 0.000 1 286 47 29 PHE CB C 41.119 0.000 1 287 47 29 PHE CD2 C 131.954 0.000 1 288 47 29 PHE CE2 C 130.519 0.000 1 289 47 29 PHE CZ C 128.695 0.000 1 290 47 29 PHE N N 112.891 0.000 1 291 48 30 PHE H H 8.300 0.000 1 292 48 30 PHE HA H 4.893 0.000 1 293 48 30 PHE HB2 H 3.349 0.000 1 294 48 30 PHE HB3 H 3.349 0.000 1 295 48 30 PHE HD1 H 7.495 0.000 1 296 48 30 PHE HD2 H 7.495 0.000 1 297 48 30 PHE HE1 H 7.195 0.000 1 298 48 30 PHE HE2 H 7.195 0.000 1 299 48 30 PHE HZ H 7.240 0.000 1 300 48 30 PHE CA C 57.576 0.000 1 301 48 30 PHE CB C 39.388 0.000 1 302 48 30 PHE CD2 C 132.436 0.000 1 303 48 30 PHE CE2 C 130.480 0.000 1 304 48 30 PHE CZ C 130.722 0.000 1 305 48 30 PHE N N 118.885 0.000 1 306 49 31 LYS H H 7.581 0.000 1 307 49 31 LYS HA H 4.093 0.000 1 308 49 31 LYS HB2 H 1.790 0.000 1 309 49 31 LYS HB3 H 1.790 0.000 1 310 49 31 LYS HG2 H 1.389 0.000 1 311 49 31 LYS HG3 H 1.390 0.000 1 312 49 31 LYS HD2 H 1.672 0.000 2 313 49 31 LYS HD3 H 1.674 0.000 2 314 49 31 LYS HE2 H 2.983 0.000 1 315 49 31 LYS HE3 H 2.984 0.000 1 316 49 31 LYS CA C 58.338 0.000 1 317 49 31 LYS CB C 33.587 0.000 1 318 49 31 LYS CG C 24.978 0.000 1 319 49 31 LYS CD C 29.374 0.000 1 320 49 31 LYS CE C 42.254 0.000 1 321 49 31 LYS N N 126.053 0.000 1 stop_ save_