data_25540 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the complex between the C-terminal domain of the Rift Valley fever virus protein NSs and the PH domain of the Tfb1 subunit of TFIIH. ; _BMRB_accession_number 25540 _BMRB_flat_file_name bmr25540.str _Entry_type original _Submission_date 2015-03-18 _Accession_date 2015-03-18 _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 Cyr Normand . . 2 'de la Fuente' Cynthia . . 3 Lecoq Lauriane . . 4 Guendel Irene . . 5 Chabot Philippe R. . 6 Kehn-Hall Kylene . . 7 Omichinski James G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 807 "13C chemical shifts" 597 "15N chemical shifts" 143 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-05-26 update BMRB 'update entry citation' 2015-04-20 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 18229 . 18842 . 6225 . stop_ _Original_release_date 2015-04-20 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; A OmegaXaV motif in the Rift Valley fever virus NSs protein is essential for degrading p62, forming nuclear filaments and virulence. ; _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25918396 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cyr Normand . . 2 'de la Fuente' Cynthia . . 3 Lecoq Lauriane . . 4 Guendel Irene . . 5 Chabot Philippe R. . 6 Kehn-Hall Kylene . . 7 Omichinski James G. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences' _Journal_volume 112 _Journal_issue 19 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6021 _Page_last 6026 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NSsCT-Tfb1PH complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'RNA polymerase II transcription factor B subunit 1' $RNA_polymerase_II_transcription_factor_B_subunit_1 'Non-structural protein NS-S' $Non-structural_protein_NS-S 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_RNA_polymerase_II_transcription_factor_B_subunit_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RNA_polymerase_II_transcription_factor_B_subunit_1 _Molecular_mass 12903.807 _Mol_thiol_state 'not present' loop_ _Biological_function 'DNA repair, Transcription regulation' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; PSHSGAAIFEKVSGIIAINE DVSPAELTWRSTDGDKVHTV VLSTIDKLQATPASSEKMML RLIGKVDESKKRKDNEGNEV VPKPQRHMFSFNNRTVMDNI KMTLQQIISRYKDAD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PRO 2 2 SER 3 3 HIS 4 4 SER 5 5 GLY 6 6 ALA 7 7 ALA 8 8 ILE 9 9 PHE 10 10 GLU 11 11 LYS 12 12 VAL 13 13 SER 14 14 GLY 15 15 ILE 16 16 ILE 17 17 ALA 18 18 ILE 19 19 ASN 20 20 GLU 21 21 ASP 22 22 VAL 23 23 SER 24 24 PRO 25 25 ALA 26 26 GLU 27 27 LEU 28 28 THR 29 29 TRP 30 30 ARG 31 31 SER 32 32 THR 33 33 ASP 34 34 GLY 35 35 ASP 36 36 LYS 37 37 VAL 38 38 HIS 39 39 THR 40 40 VAL 41 41 VAL 42 42 LEU 43 43 SER 44 44 THR 45 45 ILE 46 46 ASP 47 47 LYS 48 48 LEU 49 49 GLN 50 50 ALA 51 51 THR 52 52 PRO 53 53 ALA 54 54 SER 55 55 SER 56 56 GLU 57 57 LYS 58 58 MET 59 59 MET 60 60 LEU 61 61 ARG 62 62 LEU 63 63 ILE 64 64 GLY 65 65 LYS 66 66 VAL 67 67 ASP 68 68 GLU 69 69 SER 70 70 LYS 71 71 LYS 72 72 ARG 73 73 LYS 74 74 ASP 75 75 ASN 76 76 GLU 77 77 GLY 78 78 ASN 79 79 GLU 80 80 VAL 81 81 VAL 82 82 PRO 83 83 LYS 84 84 PRO 85 85 GLN 86 86 ARG 87 87 HIS 88 88 MET 89 89 PHE 90 90 SER 91 91 PHE 92 92 ASN 93 93 ASN 94 94 ARG 95 95 THR 96 96 VAL 97 97 MET 98 98 ASP 99 99 ASN 100 100 ILE 101 101 LYS 102 102 MET 103 103 THR 104 104 LEU 105 105 GLN 106 106 GLN 107 107 ILE 108 108 ILE 109 109 SER 110 110 ARG 111 111 TYR 112 112 LYS 113 113 ASP 114 114 ALA 115 115 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 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 18229 Tfb1 100.00 119 100.00 100.00 5.13e-78 BMRB 18842 Tfb1 100.00 119 100.00 100.00 5.13e-78 BMRB 19791 Tfb1 100.00 115 100.00 100.00 4.87e-78 PDB 1Y5O "Nmr Structure Of The Amino-Terminal Domain From The Tfb1 Subunit Of Yeast Tfiih" 99.13 115 100.00 100.00 5.32e-77 PDB 2GS0 "Nmr Structure Of The Complex Between The Ph Domain Of The Tfb1 Subunit From Tfiih And The Activation Domain Of P53" 99.13 115 100.00 100.00 5.32e-77 PDB 2K2U "Nmr Structure Of The Complex Between Tfb1 Subunit Of Tfiih And The Activation Domain Of Vp16" 100.00 115 100.00 100.00 4.87e-78 PDB 2L2I "Nmr Structure Of The Complex Between The Tfb1 Subunit Of Tfiih And The Activation Domain Of Eklf" 100.00 115 100.00 100.00 4.87e-78 PDB 2LOX "Nmr Structure Of The Complex Between The Ph Domain Of The Tfb1 Subunit From Tfiih And Rad2" 100.00 119 100.00 100.00 5.13e-78 PDB 2M14 "Nmr Structure Of The Complex Between The Ph Domain Of The Tfb1 Subunit From Tfiih And Rad4" 100.00 119 100.00 100.00 5.13e-78 PDB 2MKR "Structural Characterization Of A Complex Between The Acidic Transactivation Domain Of Ebna2 And The Tfb1/p62 Subunit Of Tfiih." 100.00 115 100.00 100.00 4.87e-78 PDB 2N0Y "Nmr Structure Of The Complex Between The C-terminal Domain Of The Rift Valley Fever Virus Protein Nss And The Ph Domain Of The " 100.00 115 100.00 100.00 4.87e-78 DBJ GAA22531 "K7_Tfb1p [Saccharomyces cerevisiae Kyokai no. 7]" 99.13 642 100.00 100.00 1.32e-71 EMBL CAY78811 "Tfb1p [Saccharomyces cerevisiae EC1118]" 99.13 642 100.00 100.00 1.32e-71 GB AAA35143 "RNA polymerase II transcription factor b, 73 kDa subunit [Saccharomyces cerevisiae]" 99.13 642 100.00 100.00 1.32e-71 GB AAB64747 "Tfb1: RNA Polymerase II transcription factor B 73 kD subunit (Swiss Prot. accession number P32776) [Saccharomyces cerevisiae]" 99.13 642 100.00 100.00 1.32e-71 GB AAU09707 "YDR311W [Saccharomyces cerevisiae]" 99.13 642 100.00 100.00 1.46e-71 GB AHY75284 "Tfb1p [Saccharomyces cerevisiae YJM993]" 99.13 642 100.00 100.00 1.32e-71 GB AJP38011 "Tfb1p [Saccharomyces cerevisiae YJM1078]" 99.13 642 100.00 100.00 1.32e-71 REF NP_010597 "TFIIH/NER complex subunit TFB1 [Saccharomyces cerevisiae S288c]" 99.13 642 100.00 100.00 1.32e-71 SP P32776 "RecName: Full=RNA polymerase II transcription factor B subunit 1; AltName: Full=General transcription and DNA repair factor IIH" 99.13 642 100.00 100.00 1.32e-71 TPG DAA12150 "TPA: TFIIH/NER complex subunit TFB1 [Saccharomyces cerevisiae S288c]" 99.13 642 100.00 100.00 1.32e-71 stop_ save_ save_Non-structural_protein_NS-S _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Non-structural_protein_NS-S _Molecular_mass 2566.504 _Mol_thiol_state 'not present' loop_ _Biological_function 'virulence, suppression of host transcription' stop_ _Details . _Residue_count 24 _Mol_residue_sequence ; GGGGYDVEMESEEESDDDGF VEVD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 242 GLY 2 243 GLY 3 244 GLY 4 245 GLY 5 246 TYR 6 247 ASP 7 248 VAL 8 249 GLU 9 250 MET 10 251 GLU 11 252 SER 12 253 GLU 13 254 GLU 14 255 GLU 15 256 SER 16 257 ASP 17 258 ASP 18 259 ASP 19 260 GLY 20 261 PHE 21 262 VAL 22 263 GLU 23 264 VAL 24 265 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value SP P21698 'Non-structural protein NS-S' . . . . . REF YP_003848706 'non-structural protein' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $RNA_polymerase_II_transcription_factor_B_subunit_1 "baker's yeast" 4932 Eukarota Fungi Saccharomyces cerevisiae 'ATCC 204508 / S288c' TFB1 $Non-structural_protein_NS-S 'Rift Valley Fever Virus' 11588 Viruses . Phlebovirus . ZH-548 NSS 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 $RNA_polymerase_II_transcription_factor_B_subunit_1 'recombinant technology' . Escherichia coli TOPP2 pGEX-2T $Non-structural_protein_NS-S 'recombinant technology' . Escherichia coli TOPP2 pGEX-2T 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 $RNA_polymerase_II_transcription_factor_B_subunit_1 1 mM '[U-13C; U-15N]' $Non-structural_protein_NS-S 2 mM 'natural abundance' 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 $RNA_polymerase_II_transcription_factor_B_subunit_1 1 mM '[U-13C; U-15N]' $Non-structural_protein_NS-S 2 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_polymerase_II_transcription_factor_B_subunit_1 0.5 mM [U-15N] $Non-structural_protein_NS-S 1 mM 'natural abundance' 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 $RNA_polymerase_II_transcription_factor_B_subunit_1 1 mM 'natural abundance' $Non-structural_protein_NS-S 0.5 mM '[U-13C; U-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 $RNA_polymerase_II_transcription_factor_B_subunit_1 0.5 mM 'natural abundance' $Non-structural_protein_NS-S 1 mM '[U-13C; U-15N]' D2O 100 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RNA_polymerase_II_transcription_factor_B_subunit_1 0.4 mM 'natural abundance' $Non-structural_protein_NS-S 0.2 mM [U-15N] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.3.1 _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . _Details . save_ save_TALOS-N _Saveframe_category software _Name TALOS-N _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_3 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_6 save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_4 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_4 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_4 save_ save_2D_1H-13C_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 save_ save_3D_1H-13C_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_5 save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_5 save_ save_2D_1H-13C_HSQC_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_5 save_ save_3D_1H-13C_NOESY_intermolecular_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY intermolecular' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_intermolecular_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY intermolecular' _Sample_label $sample_5 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20 mM phosphate pH 6.5, 1 mM DTT' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 300 . 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis $CNS $TALOS-N stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HCCH-TOCSY' '3D HNCO' '3D HNCACB' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_3 $sample_6 $sample_1 $sample_4 $sample_2 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'RNA polymerase II transcription factor B subunit 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 1 1 PRO HA H 4.533 0.01 1 2 1 1 PRO HB2 H 2.333 0.01 2 3 1 1 PRO HB3 H 1.906 0.01 2 4 1 1 PRO HG2 H 2.029 0.01 2 5 1 1 PRO HG3 H 2.029 0.01 2 6 1 1 PRO HD2 H 3.750 0.01 2 7 1 1 PRO HD3 H 3.864 0.01 2 8 1 1 PRO C C 176.808 0.05 1 9 1 1 PRO CA C 63.820 0.05 1 10 1 1 PRO CB C 32.060 0.05 1 11 1 1 PRO CG C 27.440 0.05 1 12 1 1 PRO CD C 50.890 0.05 1 13 2 2 SER H H 8.081 0.01 1 14 2 2 SER HA H 4.409 0.01 1 15 2 2 SER HB2 H 3.813 0.01 2 16 2 2 SER HB3 H 3.880 0.01 2 17 2 2 SER CA C 58.565 0.05 1 18 2 2 SER CB C 63.414 0.05 1 19 2 2 SER N N 113.220 0.05 1 20 3 3 HIS HA H 4.681 0.01 1 21 3 3 HIS HB2 H 2.995 0.01 2 22 3 3 HIS HB3 H 3.600 0.01 2 23 3 3 HIS HD2 H 7.209 0.01 1 24 3 3 HIS HE1 H 8.483 0.01 1 25 3 3 HIS C C 173.780 0.05 1 26 3 3 HIS CA C 56.289 0.05 1 27 3 3 HIS CB C 31.190 0.05 1 28 3 3 HIS CD2 C 119.280 0.05 1 29 3 3 HIS CE1 C 137.286 0.05 1 30 4 4 SER H H 7.847 0.01 1 31 4 4 SER HA H 5.505 0.01 1 32 4 4 SER HB2 H 3.881 0.01 2 33 4 4 SER HB3 H 3.881 0.01 2 34 4 4 SER C C 173.501 0.05 1 35 4 4 SER CA C 56.954 0.05 1 36 4 4 SER CB C 65.891 0.05 1 37 4 4 SER N N 113.484 0.05 1 38 5 5 GLY H H 8.372 0.01 1 39 5 5 GLY HA2 H 4.247 0.01 2 40 5 5 GLY HA3 H 4.083 0.01 2 41 5 5 GLY C C 170.858 0.05 1 42 5 5 GLY CA C 45.450 0.05 1 43 5 5 GLY N N 106.967 0.05 1 44 6 6 ALA H H 8.655 0.01 1 45 6 6 ALA HA H 4.959 0.01 1 46 6 6 ALA HB H 1.549 0.01 1 47 6 6 ALA C C 176.769 0.05 1 48 6 6 ALA CA C 52.665 0.05 1 49 6 6 ALA CB C 19.395 0.05 1 50 6 6 ALA N N 125.195 0.05 1 51 7 7 ALA H H 8.394 0.01 1 52 7 7 ALA HA H 4.657 0.01 1 53 7 7 ALA HB H 1.009 0.01 1 54 7 7 ALA C C 176.641 0.05 1 55 7 7 ALA CA C 51.664 0.05 1 56 7 7 ALA CB C 24.062 0.05 1 57 7 7 ALA N N 119.996 0.05 1 58 8 8 ILE H H 9.386 0.01 1 59 8 8 ILE HA H 4.983 0.01 1 60 8 8 ILE HB H 1.578 0.01 1 61 8 8 ILE HG12 H 1.505 0.01 2 62 8 8 ILE HG13 H 0.953 0.01 2 63 8 8 ILE HG2 H 0.605 0.01 1 64 8 8 ILE HD1 H 0.766 0.01 1 65 8 8 ILE C C 175.220 0.05 1 66 8 8 ILE CA C 59.884 0.05 1 67 8 8 ILE CB C 39.627 0.05 1 68 8 8 ILE CG1 C 28.981 0.05 1 69 8 8 ILE CG2 C 17.295 0.05 1 70 8 8 ILE CD1 C 13.717 0.05 1 71 8 8 ILE N N 125.532 0.05 1 72 9 9 PHE H H 8.459 0.01 1 73 9 9 PHE HA H 4.300 0.01 1 74 9 9 PHE HB2 H 1.117 0.01 2 75 9 9 PHE HB3 H 0.246 0.01 2 76 9 9 PHE HD1 H 6.196 0.01 3 77 9 9 PHE HD2 H 6.196 0.01 3 78 9 9 PHE HE1 H 6.589 0.01 1 79 9 9 PHE HE2 H 6.589 0.01 1 80 9 9 PHE HZ H 6.352 0.01 1 81 9 9 PHE C C 173.883 0.05 1 82 9 9 PHE CA C 56.269 0.05 1 83 9 9 PHE CB C 39.568 0.05 1 84 9 9 PHE CD1 C 132.044 0.05 3 85 9 9 PHE CD2 C 132.044 0.05 3 86 9 9 PHE CE1 C 129.950 0.05 3 87 9 9 PHE CE2 C 129.950 0.05 3 88 9 9 PHE CZ C 128.332 0.05 1 89 9 9 PHE N N 128.767 0.05 1 90 10 10 GLU H H 8.781 0.01 1 91 10 10 GLU HA H 3.189 0.01 1 92 10 10 GLU HB2 H 1.192 0.01 2 93 10 10 GLU HB3 H 1.572 0.01 2 94 10 10 GLU HG2 H 0.617 0.01 2 95 10 10 GLU HG3 H 1.054 0.01 2 96 10 10 GLU C C 175.160 0.05 1 97 10 10 GLU CA C 56.736 0.05 1 98 10 10 GLU CB C 26.787 0.05 1 99 10 10 GLU CG C 35.107 0.05 1 100 10 10 GLU N N 126.457 0.05 1 101 11 11 LYS H H 7.943 0.01 1 102 11 11 LYS HA H 3.392 0.01 1 103 11 11 LYS HB2 H 1.945 0.01 2 104 11 11 LYS HB3 H 2.194 0.01 2 105 11 11 LYS HG2 H 1.160 0.01 2 106 11 11 LYS HG3 H 1.190 0.01 2 107 11 11 LYS HD2 H 1.542 0.01 2 108 11 11 LYS HD3 H 1.613 0.01 2 109 11 11 LYS HE2 H 2.878 0.01 2 110 11 11 LYS HE3 H 2.878 0.01 2 111 11 11 LYS C C 175.487 0.05 1 112 11 11 LYS CA C 58.485 0.05 1 113 11 11 LYS CB C 30.123 0.05 1 114 11 11 LYS CG C 25.670 0.05 1 115 11 11 LYS CD C 29.266 0.05 1 116 11 11 LYS CE C 42.083 0.05 1 117 11 11 LYS N N 105.522 0.05 1 118 12 12 VAL H H 7.928 0.01 1 119 12 12 VAL HA H 4.410 0.01 1 120 12 12 VAL HB H 2.541 0.01 1 121 12 12 VAL HG1 H 1.131 0.01 2 122 12 12 VAL HG2 H 1.479 0.01 2 123 12 12 VAL C C 175.056 0.05 1 124 12 12 VAL CA C 61.731 0.05 1 125 12 12 VAL CB C 34.285 0.05 1 126 12 12 VAL CG1 C 22.485 0.05 2 127 12 12 VAL CG2 C 22.382 0.05 2 128 12 12 VAL N N 123.689 0.05 1 129 13 13 SER H H 8.876 0.01 1 130 13 13 SER HA H 4.622 0.01 1 131 13 13 SER HB2 H 4.004 0.01 2 132 13 13 SER HB3 H 4.004 0.01 2 133 13 13 SER C C 175.300 0.05 1 134 13 13 SER CA C 59.802 0.05 1 135 13 13 SER CB C 63.802 0.05 1 136 13 13 SER N N 121.836 0.05 1 137 14 14 GLY H H 8.293 0.01 1 138 14 14 GLY HA2 H 4.351 0.01 2 139 14 14 GLY HA3 H 4.165 0.01 2 140 14 14 GLY C C 172.710 0.05 1 141 14 14 GLY CA C 46.539 0.05 1 142 14 14 GLY N N 113.163 0.05 1 143 15 15 ILE H H 8.312 0.01 1 144 15 15 ILE HA H 4.816 0.01 1 145 15 15 ILE HB H 1.621 0.01 1 146 15 15 ILE HG12 H 1.090 0.01 2 147 15 15 ILE HG13 H 1.364 0.01 2 148 15 15 ILE HG2 H 0.774 0.01 1 149 15 15 ILE HD1 H 0.773 0.01 1 150 15 15 ILE C C 175.337 0.05 1 151 15 15 ILE CA C 59.289 0.05 1 152 15 15 ILE CB C 41.576 0.05 1 153 15 15 ILE CG1 C 27.360 0.05 1 154 15 15 ILE CG2 C 17.386 0.05 1 155 15 15 ILE CD1 C 12.048 0.05 1 156 15 15 ILE N N 123.187 0.05 1 157 16 16 ILE H H 9.437 0.01 1 158 16 16 ILE HA H 4.984 0.01 1 159 16 16 ILE HB H 1.631 0.01 1 160 16 16 ILE HG12 H 1.535 0.01 2 161 16 16 ILE HG13 H 0.772 0.01 2 162 16 16 ILE HG2 H 0.787 0.01 1 163 16 16 ILE HD1 H 0.128 0.01 1 164 16 16 ILE C C 173.174 0.05 1 165 16 16 ILE CA C 59.710 0.05 1 166 16 16 ILE CB C 41.731 0.05 1 167 16 16 ILE CG1 C 29.758 0.05 1 168 16 16 ILE CG2 C 16.661 0.05 1 169 16 16 ILE CD1 C 13.846 0.05 1 170 16 16 ILE N N 127.686 0.05 1 171 17 17 ALA H H 8.967 0.01 1 172 17 17 ALA HA H 5.085 0.01 1 173 17 17 ALA HB H 1.350 0.01 1 174 17 17 ALA C C 176.150 0.05 1 175 17 17 ALA CA C 51.438 0.05 1 176 17 17 ALA CB C 22.193 0.05 1 177 17 17 ALA N N 127.685 0.05 1 178 18 18 ILE H H 8.671 0.01 1 179 18 18 ILE HA H 4.605 0.01 1 180 18 18 ILE HB H 1.807 0.01 1 181 18 18 ILE HG12 H 0.874 0.01 2 182 18 18 ILE HG13 H 1.528 0.01 2 183 18 18 ILE HG2 H 0.691 0.01 1 184 18 18 ILE HD1 H 0.794 0.01 1 185 18 18 ILE C C 174.221 0.05 1 186 18 18 ILE CA C 60.623 0.05 1 187 18 18 ILE CB C 39.112 0.05 1 188 18 18 ILE CG1 C 28.577 0.05 1 189 18 18 ILE CG2 C 18.034 0.05 1 190 18 18 ILE CD1 C 14.948 0.05 1 191 18 18 ILE N N 122.208 0.05 1 192 19 19 ASN H H 9.368 0.01 1 193 19 19 ASN HA H 5.056 0.01 1 194 19 19 ASN HB2 H 2.734 0.01 2 195 19 19 ASN HB3 H 3.109 0.01 2 196 19 19 ASN HD21 H 6.838 0.01 2 197 19 19 ASN HD22 H 7.702 0.01 2 198 19 19 ASN C C 174.699 0.05 1 199 19 19 ASN CA C 51.628 0.05 1 200 19 19 ASN CB C 39.483 0.05 1 201 19 19 ASN N N 127.465 0.05 1 202 19 19 ASN ND2 N 110.774 0.05 1 203 20 20 GLU H H 9.037 0.01 1 204 20 20 GLU HA H 4.679 0.01 1 205 20 20 GLU HB2 H 2.408 0.01 2 206 20 20 GLU HB3 H 1.990 0.01 2 207 20 20 GLU HG2 H 2.185 0.01 2 208 20 20 GLU HG3 H 2.061 0.01 2 209 20 20 GLU C C 176.086 0.05 1 210 20 20 GLU CA C 55.821 0.05 1 211 20 20 GLU CB C 30.862 0.05 1 212 20 20 GLU CG C 38.873 0.05 1 213 20 20 GLU N N 121.531 0.05 1 214 21 21 ASP H H 8.718 0.01 1 215 21 21 ASP HA H 4.617 0.01 1 216 21 21 ASP HB2 H 2.806 0.01 2 217 21 21 ASP HB3 H 2.866 0.01 2 218 21 21 ASP C C 175.619 0.05 1 219 21 21 ASP CA C 55.514 0.05 1 220 21 21 ASP CB C 40.466 0.05 1 221 21 21 ASP N N 121.027 0.05 1 222 22 22 VAL H H 6.836 0.01 1 223 22 22 VAL HA H 4.314 0.01 1 224 22 22 VAL HB H 2.003 0.01 1 225 22 22 VAL HG1 H 0.828 0.01 2 226 22 22 VAL HG2 H 0.776 0.01 2 227 22 22 VAL C C 173.348 0.05 1 228 22 22 VAL CA C 59.105 0.05 1 229 22 22 VAL CB C 33.997 0.05 1 230 22 22 VAL CG1 C 18.016 0.05 2 231 22 22 VAL CG2 C 21.230 0.05 2 232 22 22 VAL N N 112.994 0.05 1 233 23 23 SER H H 8.037 0.01 1 234 23 23 SER HA H 4.727 0.01 1 235 23 23 SER HB2 H 3.599 0.01 2 236 23 23 SER HB3 H 3.726 0.01 2 237 23 23 SER CA C 53.980 0.05 1 238 23 23 SER CB C 64.760 0.05 1 239 23 23 SER N N 114.901 0.05 1 240 24 24 PRO HA H 4.759 0.01 1 241 24 24 PRO HB2 H 2.167 0.01 2 242 24 24 PRO HB3 H 2.167 0.01 2 243 24 24 PRO HG2 H 1.776 0.01 2 244 24 24 PRO HG3 H 1.832 0.01 2 245 24 24 PRO HD2 H 3.472 0.01 2 246 24 24 PRO HD3 H 3.472 0.01 2 247 24 24 PRO C C 174.725 0.05 1 248 24 24 PRO CA C 62.802 0.05 1 249 24 24 PRO CB C 34.717 0.05 1 250 24 24 PRO CG C 25.913 0.05 1 251 24 24 PRO CD C 49.671 0.05 1 252 25 25 ALA H H 7.976 0.01 1 253 25 25 ALA HA H 4.505 0.01 1 254 25 25 ALA HB H 1.535 0.01 1 255 25 25 ALA C C 175.721 0.05 1 256 25 25 ALA CA C 52.529 0.05 1 257 25 25 ALA CB C 20.511 0.05 1 258 25 25 ALA N N 120.409 0.05 1 259 26 26 GLU H H 7.847 0.01 1 260 26 26 GLU HA H 5.044 0.01 1 261 26 26 GLU HB2 H 1.986 0.01 2 262 26 26 GLU HB3 H 1.749 0.01 2 263 26 26 GLU HG2 H 2.346 0.01 2 264 26 26 GLU HG3 H 2.002 0.01 2 265 26 26 GLU C C 174.523 0.05 1 266 26 26 GLU CA C 54.015 0.05 1 267 26 26 GLU CB C 34.441 0.05 1 268 26 26 GLU CG C 36.130 0.05 1 269 26 26 GLU N N 115.349 0.05 1 270 27 27 LEU H H 8.892 0.01 1 271 27 27 LEU HA H 5.043 0.01 1 272 27 27 LEU HB2 H 1.641 0.01 2 273 27 27 LEU HB3 H 1.372 0.01 2 274 27 27 LEU HG H 1.384 0.01 1 275 27 27 LEU HD1 H 0.598 0.01 2 276 27 27 LEU HD2 H 0.572 0.01 2 277 27 27 LEU C C 174.666 0.05 1 278 27 27 LEU CA C 53.724 0.05 1 279 27 27 LEU CB C 45.693 0.05 1 280 27 27 LEU CG C 27.234 0.05 1 281 27 27 LEU CD1 C 26.019 0.05 2 282 27 27 LEU CD2 C 25.633 0.05 2 283 27 27 LEU N N 124.629 0.05 1 284 28 28 THR H H 9.287 0.01 1 285 28 28 THR HA H 5.195 0.01 1 286 28 28 THR HB H 3.946 0.01 1 287 28 28 THR HG2 H 1.121 0.01 1 288 28 28 THR C C 172.580 0.05 1 289 28 28 THR CA C 61.093 0.05 1 290 28 28 THR CB C 71.437 0.05 1 291 28 28 THR CG2 C 21.958 0.05 1 292 28 28 THR N N 121.622 0.05 1 293 29 29 TRP H H 9.417 0.01 1 294 29 29 TRP HA H 5.444 0.01 1 295 29 29 TRP HB2 H 3.181 0.01 2 296 29 29 TRP HB3 H 2.827 0.01 2 297 29 29 TRP HD1 H 6.676 0.01 1 298 29 29 TRP HE1 H 9.518 0.01 1 299 29 29 TRP HE3 H 7.300 0.01 1 300 29 29 TRP HZ2 H 7.642 0.01 1 301 29 29 TRP HZ3 H 6.916 0.01 1 302 29 29 TRP HH2 H 7.105 0.01 1 303 29 29 TRP C C 173.841 0.05 1 304 29 29 TRP CA C 55.788 0.05 1 305 29 29 TRP CB C 32.170 0.05 1 306 29 29 TRP CD1 C 124.544 0.05 1 307 29 29 TRP CE3 C 120.751 0.05 1 308 29 29 TRP CZ2 C 114.814 0.05 1 309 29 29 TRP CZ3 C 122.024 0.05 1 310 29 29 TRP CH2 C 124.664 0.05 1 311 29 29 TRP N N 128.858 0.05 1 312 29 29 TRP NE1 N 126.276 0.05 1 313 30 30 ARG H H 7.606 0.01 1 314 30 30 ARG HA H 4.821 0.01 1 315 30 30 ARG HB2 H 1.413 0.01 2 316 30 30 ARG HB3 H 1.532 0.01 2 317 30 30 ARG HG2 H 1.440 0.01 2 318 30 30 ARG HG3 H 1.440 0.01 2 319 30 30 ARG HD2 H 3.088 0.01 2 320 30 30 ARG HD3 H 3.030 0.01 2 321 30 30 ARG C C 174.691 0.05 1 322 30 30 ARG CA C 53.280 0.05 1 323 30 30 ARG CB C 33.787 0.05 1 324 30 30 ARG CG C 27.301 0.05 1 325 30 30 ARG CD C 43.255 0.05 1 326 30 30 ARG N N 126.363 0.05 1 327 31 31 SER H H 8.092 0.01 1 328 31 31 SER HA H 4.474 0.01 1 329 31 31 SER HB2 H 3.914 0.01 2 330 31 31 SER HB3 H 3.914 0.01 2 331 31 31 SER C C 176.390 0.05 1 332 31 31 SER CA C 57.733 0.05 1 333 31 31 SER CB C 64.241 0.05 1 334 31 31 SER N N 118.374 0.05 1 335 32 32 THR H H 8.543 0.01 1 336 32 32 THR HA H 3.847 0.01 1 337 32 32 THR HB H 4.114 0.01 1 338 32 32 THR HG1 H 1.216 0.01 1 339 32 32 THR HG2 H 1.223 0.01 1 340 32 32 THR C C 175.560 0.05 1 341 32 32 THR CA C 66.124 0.05 1 342 32 32 THR CB C 68.466 0.05 1 343 32 32 THR CG2 C 22.243 0.05 1 344 32 32 THR N N 119.285 0.05 1 345 33 33 ASP H H 8.225 0.01 1 346 33 33 ASP HA H 4.620 0.01 1 347 33 33 ASP HB2 H 2.704 0.01 2 348 33 33 ASP HB3 H 2.764 0.01 2 349 33 33 ASP C C 177.018 0.05 1 350 33 33 ASP CA C 54.339 0.05 1 351 33 33 ASP CB C 41.039 0.05 1 352 33 33 ASP N N 117.266 0.05 1 353 34 34 GLY H H 7.927 0.01 1 354 34 34 GLY HA2 H 4.127 0.01 2 355 34 34 GLY HA3 H 3.515 0.01 2 356 34 34 GLY C C 173.706 0.05 1 357 34 34 GLY CA C 45.385 0.05 1 358 34 34 GLY N N 109.131 0.05 1 359 35 35 ASP H H 8.254 0.01 1 360 35 35 ASP HA H 4.510 0.01 1 361 35 35 ASP HB2 H 2.651 0.01 2 362 35 35 ASP HB3 H 2.726 0.01 2 363 35 35 ASP C C 175.306 0.05 1 364 35 35 ASP CA C 54.864 0.05 1 365 35 35 ASP CB C 41.079 0.05 1 366 35 35 ASP N N 117.993 0.05 1 367 36 36 LYS H H 7.762 0.01 1 368 36 36 LYS HA H 4.834 0.01 1 369 36 36 LYS HB2 H 2.182 0.01 2 370 36 36 LYS HB3 H 2.182 0.01 2 371 36 36 LYS HG2 H 1.611 0.01 2 372 36 36 LYS HG3 H 1.738 0.01 2 373 36 36 LYS HD2 H 1.981 0.01 2 374 36 36 LYS HD3 H 1.981 0.01 2 375 36 36 LYS HE2 H 3.176 0.01 2 376 36 36 LYS HE3 H 3.176 0.01 2 377 36 36 LYS C C 174.470 0.05 1 378 36 36 LYS CA C 55.514 0.05 1 379 36 36 LYS CB C 35.770 0.05 1 380 36 36 LYS CG C 25.333 0.05 1 381 36 36 LYS CD C 29.273 0.05 1 382 36 36 LYS CE C 42.182 0.05 1 383 36 36 LYS N N 120.358 0.05 1 384 37 37 VAL H H 8.541 0.01 1 385 37 37 VAL HA H 5.266 0.01 1 386 37 37 VAL HB H 2.012 0.01 1 387 37 37 VAL HG1 H 0.922 0.01 2 388 37 37 VAL HG2 H 0.922 0.01 2 389 37 37 VAL C C 175.070 0.05 1 390 37 37 VAL CA C 60.287 0.05 1 391 37 37 VAL CB C 35.927 0.05 1 392 37 37 VAL CG1 C 20.882 0.05 2 393 37 37 VAL CG2 C 20.873 0.05 2 394 37 37 VAL N N 121.764 0.05 1 395 38 38 HIS H H 9.657 0.01 1 396 38 38 HIS HA H 5.033 0.01 1 397 38 38 HIS HB2 H 2.748 0.01 2 398 38 38 HIS HB3 H 2.823 0.01 2 399 38 38 HIS HD2 H 6.121 0.01 1 400 38 38 HIS HE1 H 8.746 0.01 1 401 38 38 HIS C C 173.255 0.05 1 402 38 38 HIS CA C 55.786 0.05 1 403 38 38 HIS CB C 33.911 0.05 1 404 38 38 HIS CD2 C 117.568 0.05 1 405 38 38 HIS CE1 C 138.252 0.05 1 406 38 38 HIS N N 126.146 0.05 1 407 39 39 THR H H 8.409 0.01 1 408 39 39 THR HA H 5.156 0.01 1 409 39 39 THR HB H 3.758 0.01 1 410 39 39 THR HG2 H 0.967 0.01 1 411 39 39 THR C C 173.060 0.05 1 412 39 39 THR CA C 61.560 0.05 1 413 39 39 THR CB C 70.687 0.05 1 414 39 39 THR CG2 C 21.533 0.05 1 415 39 39 THR N N 124.391 0.05 1 416 40 40 VAL H H 9.401 0.01 1 417 40 40 VAL HA H 3.942 0.01 1 418 40 40 VAL HB H 1.800 0.01 1 419 40 40 VAL HG1 H 0.323 0.01 2 420 40 40 VAL HG2 H 0.352 0.01 2 421 40 40 VAL C C 174.674 0.05 1 422 40 40 VAL CA C 60.322 0.05 1 423 40 40 VAL CB C 34.328 0.05 1 424 40 40 VAL CG1 C 21.256 0.05 2 425 40 40 VAL CG2 C 19.942 0.05 2 426 40 40 VAL N N 125.985 0.05 1 427 41 41 VAL H H 9.037 0.01 1 428 41 41 VAL HA H 3.976 0.01 1 429 41 41 VAL HB H 2.018 0.01 1 430 41 41 VAL HG1 H 0.995 0.01 2 431 41 41 VAL HG2 H 0.995 0.01 2 432 41 41 VAL C C 179.340 0.05 1 433 41 41 VAL CA C 63.698 0.05 1 434 41 41 VAL CB C 30.943 0.05 1 435 41 41 VAL CG1 C 21.600 0.05 2 436 41 41 VAL CG2 C 21.595 0.05 2 437 41 41 VAL N N 129.778 0.05 1 438 42 42 LEU H H 9.191 0.01 1 439 42 42 LEU HA H 3.942 0.01 1 440 42 42 LEU HB2 H 1.813 0.01 2 441 42 42 LEU HB3 H 1.465 0.01 2 442 42 42 LEU HG H 1.481 0.01 1 443 42 42 LEU HD1 H 0.690 0.01 2 444 42 42 LEU HD2 H 0.690 0.01 2 445 42 42 LEU C C 176.077 0.05 1 446 42 42 LEU CA C 58.613 0.05 1 447 42 42 LEU CB C 40.702 0.05 1 448 42 42 LEU CG C 26.196 0.05 1 449 42 42 LEU CD1 C 22.950 0.05 2 450 42 42 LEU CD2 C 22.950 0.05 2 451 42 42 LEU N N 130.014 0.05 1 452 43 43 SER H H 6.970 0.01 1 453 43 43 SER HA H 3.910 0.01 1 454 43 43 SER HB2 H 3.770 0.01 2 455 43 43 SER HB3 H 2.673 0.01 2 456 43 43 SER C C 175.364 0.05 1 457 43 43 SER CA C 59.565 0.05 1 458 43 43 SER CB C 61.202 0.05 1 459 43 43 SER N N 109.688 0.05 1 460 44 44 THR H H 7.654 0.01 1 461 44 44 THR HA H 4.501 0.01 1 462 44 44 THR HB H 4.658 0.01 1 463 44 44 THR HG2 H 1.207 0.01 1 464 44 44 THR C C 173.394 0.05 1 465 44 44 THR CA C 62.031 0.05 1 466 44 44 THR CB C 69.800 0.05 1 467 44 44 THR CG2 C 21.034 0.05 1 468 44 44 THR N N 110.354 0.05 1 469 45 45 ILE H H 7.092 0.01 1 470 45 45 ILE HA H 4.303 0.01 1 471 45 45 ILE HB H 2.309 0.01 1 472 45 45 ILE HG12 H 0.995 0.01 2 473 45 45 ILE HG13 H 1.009 0.01 2 474 45 45 ILE HG2 H 0.899 0.01 1 475 45 45 ILE HD1 H 0.581 0.01 1 476 45 45 ILE C C 173.755 0.05 1 477 45 45 ILE CA C 57.813 0.05 1 478 45 45 ILE CB C 36.420 0.05 1 479 45 45 ILE CG1 C 27.172 0.05 1 480 45 45 ILE CG2 C 18.979 0.05 1 481 45 45 ILE CD1 C 8.938 0.05 1 482 45 45 ILE N N 120.858 0.05 1 483 46 46 ASP H H 9.336 0.01 1 484 46 46 ASP HA H 4.711 0.01 1 485 46 46 ASP HB2 H 2.430 0.01 2 486 46 46 ASP HB3 H 2.516 0.01 2 487 46 46 ASP C C 175.349 0.05 1 488 46 46 ASP CA C 54.768 0.05 1 489 46 46 ASP CB C 44.576 0.05 1 490 46 46 ASP N N 126.504 0.05 1 491 47 47 LYS H H 7.548 0.01 1 492 47 47 LYS HA H 4.777 0.01 1 493 47 47 LYS HB2 H 1.655 0.01 2 494 47 47 LYS HB3 H 1.843 0.01 2 495 47 47 LYS HG2 H 1.233 0.01 2 496 47 47 LYS HG3 H 1.318 0.01 2 497 47 47 LYS HD2 H 1.690 0.01 2 498 47 47 LYS HD3 H 1.656 0.01 2 499 47 47 LYS HE2 H 2.924 0.01 2 500 47 47 LYS HE3 H 2.924 0.01 2 501 47 47 LYS C C 172.777 0.05 1 502 47 47 LYS CA C 54.606 0.05 1 503 47 47 LYS CB C 36.723 0.05 1 504 47 47 LYS CG C 24.308 0.05 1 505 47 47 LYS CD C 29.622 0.05 1 506 47 47 LYS CE C 42.016 0.05 1 507 47 47 LYS N N 111.972 0.05 1 508 48 48 LEU H H 8.943 0.01 1 509 48 48 LEU HA H 5.144 0.01 1 510 48 48 LEU HB2 H 1.863 0.01 2 511 48 48 LEU HB3 H 1.864 0.01 2 512 48 48 LEU HG H 1.593 0.01 1 513 48 48 LEU HD1 H 0.916 0.01 2 514 48 48 LEU HD2 H 1.016 0.01 2 515 48 48 LEU C C 174.786 0.05 1 516 48 48 LEU CA C 53.158 0.05 1 517 48 48 LEU CB C 45.152 0.05 1 518 48 48 LEU CG C 27.222 0.05 1 519 48 48 LEU CD1 C 25.659 0.05 2 520 48 48 LEU CD2 C 25.341 0.05 2 521 48 48 LEU N N 123.104 0.05 1 522 49 49 GLN H H 9.206 0.01 1 523 49 49 GLN HA H 5.300 0.01 1 524 49 49 GLN HB2 H 1.979 0.01 2 525 49 49 GLN HB3 H 1.979 0.01 2 526 49 49 GLN HG2 H 2.022 0.01 2 527 49 49 GLN HG3 H 2.135 0.01 2 528 49 49 GLN HE21 H 6.938 0.01 2 529 49 49 GLN HE22 H 7.643 0.01 2 530 49 49 GLN C C 174.555 0.05 1 531 49 49 GLN CA C 53.453 0.05 1 532 49 49 GLN CB C 33.725 0.05 1 533 49 49 GLN CG C 33.498 0.05 1 534 49 49 GLN N N 121.369 0.05 1 535 49 49 GLN NE2 N 111.951 0.05 1 536 50 50 ALA H H 9.183 0.01 1 537 50 50 ALA HA H 5.744 0.01 1 538 50 50 ALA HB H 1.349 0.01 1 539 50 50 ALA C C 176.893 0.05 1 540 50 50 ALA CA C 50.451 0.05 1 541 50 50 ALA CB C 24.228 0.05 1 542 50 50 ALA N N 122.404 0.05 1 543 51 51 THR H H 8.251 0.01 1 544 51 51 THR HA H 4.551 0.01 1 545 51 51 THR HB H 4.222 0.01 1 546 51 51 THR HG2 H 0.763 0.01 1 547 51 51 THR CA C 59.100 0.05 1 548 51 51 THR CB C 67.909 0.05 1 549 51 51 THR CG2 C 23.457 0.05 1 550 51 51 THR N N 112.947 0.05 1 551 52 52 PRO HA H 4.528 0.01 1 552 52 52 PRO HB2 H 2.345 0.01 2 553 52 52 PRO HB3 H 2.075 0.01 2 554 52 52 PRO HG2 H 2.044 0.01 2 555 52 52 PRO HG3 H 1.966 0.01 2 556 52 52 PRO HD2 H 3.870 0.01 2 557 52 52 PRO HD3 H 3.779 0.01 2 558 52 52 PRO C C 178.237 0.05 1 559 52 52 PRO CA C 62.403 0.05 1 560 52 52 PRO CB C 32.651 0.05 1 561 52 52 PRO CG C 27.554 0.05 1 562 52 52 PRO CD C 50.811 0.05 1 563 53 53 ALA H H 8.977 0.01 1 564 53 53 ALA HA H 4.046 0.01 1 565 53 53 ALA HB H 1.442 0.01 1 566 53 53 ALA C C 177.483 0.05 1 567 53 53 ALA CA C 54.810 0.05 1 568 53 53 ALA CB C 18.059 0.05 1 569 53 53 ALA N N 125.719 0.05 1 570 54 54 SER H H 7.580 0.01 1 571 54 54 SER HA H 4.243 0.01 1 572 54 54 SER HB2 H 4.057 0.01 2 573 54 54 SER HB3 H 3.797 0.01 2 574 54 54 SER C C 174.749 0.05 1 575 54 54 SER CA C 58.017 0.05 1 576 54 54 SER CB C 62.948 0.05 1 577 54 54 SER N N 107.182 0.05 1 578 55 55 SER H H 7.638 0.01 1 579 55 55 SER HA H 4.475 0.01 1 580 55 55 SER HB2 H 3.948 0.01 2 581 55 55 SER HB3 H 3.891 0.01 2 582 55 55 SER C C 174.748 0.05 1 583 55 55 SER CA C 57.377 0.05 1 584 55 55 SER CB C 63.926 0.05 1 585 55 55 SER N N 117.153 0.05 1 586 56 56 GLU H H 8.849 0.01 1 587 56 56 GLU HA H 4.158 0.01 1 588 56 56 GLU HB2 H 2.168 0.01 2 589 56 56 GLU HB3 H 2.000 0.01 2 590 56 56 GLU HG2 H 2.363 0.01 2 591 56 56 GLU HG3 H 2.284 0.01 2 592 56 56 GLU C C 177.700 0.05 1 593 56 56 GLU CA C 57.709 0.05 1 594 56 56 GLU CB C 29.609 0.05 1 595 56 56 GLU CG C 36.304 0.05 1 596 56 56 GLU N N 124.695 0.05 1 597 57 57 LYS H H 8.131 0.01 1 598 57 57 LYS HA H 4.279 0.01 1 599 57 57 LYS HB2 H 1.715 0.01 2 600 57 57 LYS HB3 H 1.714 0.01 2 601 57 57 LYS HG2 H 1.405 0.01 2 602 57 57 LYS HG3 H 1.469 0.01 2 603 57 57 LYS HD2 H 1.620 0.01 2 604 57 57 LYS HD3 H 1.627 0.01 2 605 57 57 LYS HE2 H 2.928 0.01 2 606 57 57 LYS HE3 H 2.924 0.01 2 607 57 57 LYS C C 175.724 0.05 1 608 57 57 LYS CA C 55.936 0.05 1 609 57 57 LYS CB C 33.696 0.05 1 610 57 57 LYS CG C 25.246 0.05 1 611 57 57 LYS CD C 29.290 0.05 1 612 57 57 LYS CE C 42.100 0.05 1 613 57 57 LYS N N 119.271 0.05 1 614 58 58 MET H H 8.852 0.01 1 615 58 58 MET HA H 4.300 0.01 1 616 58 58 MET HB2 H 2.076 0.01 2 617 58 58 MET HB3 H 2.096 0.01 2 618 58 58 MET HG2 H 2.322 0.01 2 619 58 58 MET HG3 H 2.322 0.01 2 620 58 58 MET HE H 2.067 0.01 1 621 58 58 MET C C 173.986 0.05 1 622 58 58 MET CA C 55.182 0.05 1 623 58 58 MET CB C 35.153 0.05 1 624 58 58 MET CG C 32.253 0.05 1 625 58 58 MET CE C 17.720 0.05 1 626 58 58 MET N N 123.812 0.05 1 627 59 59 MET H H 8.398 0.01 1 628 59 59 MET HA H 5.867 0.01 1 629 59 59 MET HB2 H 2.307 0.01 2 630 59 59 MET HB3 H 1.975 0.01 2 631 59 59 MET HG2 H 2.824 0.01 2 632 59 59 MET HG3 H 2.824 0.01 2 633 59 59 MET HE H 1.938 0.01 1 634 59 59 MET C C 174.295 0.05 1 635 59 59 MET CA C 54.993 0.05 1 636 59 59 MET CB C 39.392 0.05 1 637 59 59 MET CG C 32.451 0.05 1 638 59 59 MET CE C 17.753 0.05 1 639 59 59 MET N N 120.577 0.05 1 640 60 60 LEU H H 9.111 0.01 1 641 60 60 LEU HA H 5.605 0.01 1 642 60 60 LEU HB2 H 1.882 0.01 2 643 60 60 LEU HB3 H 1.715 0.01 2 644 60 60 LEU HG H 1.908 0.01 1 645 60 60 LEU HD1 H 1.070 0.01 2 646 60 60 LEU HD2 H 0.908 0.01 2 647 60 60 LEU C C 175.431 0.05 1 648 60 60 LEU CA C 53.228 0.05 1 649 60 60 LEU CB C 47.564 0.05 1 650 60 60 LEU CG C 26.911 0.05 1 651 60 60 LEU CD1 C 24.741 0.05 2 652 60 60 LEU CD2 C 25.842 0.05 2 653 60 60 LEU N N 118.074 0.05 1 654 61 61 ARG H H 9.304 0.01 1 655 61 61 ARG HA H 5.424 0.01 1 656 61 61 ARG HB2 H 1.357 0.01 2 657 61 61 ARG HB3 H 1.357 0.01 2 658 61 61 ARG HG2 H 1.127 0.01 2 659 61 61 ARG HG3 H 1.065 0.01 2 660 61 61 ARG HD2 H 2.353 0.01 2 661 61 61 ARG HD3 H 2.646 0.01 2 662 61 61 ARG HE H 7.043 0.01 1 663 61 61 ARG C C 173.401 0.05 1 664 61 61 ARG CA C 54.871 0.05 1 665 61 61 ARG CB C 35.008 0.05 1 666 61 61 ARG CG C 26.329 0.05 1 667 61 61 ARG CD C 44.167 0.05 1 668 61 61 ARG N N 121.153 0.05 1 669 62 62 LEU H H 9.276 0.01 1 670 62 62 LEU HA H 5.084 0.01 1 671 62 62 LEU HB2 H 1.866 0.01 2 672 62 62 LEU HB3 H 1.728 0.01 2 673 62 62 LEU HG H 1.849 0.01 1 674 62 62 LEU HD1 H 0.926 0.01 2 675 62 62 LEU HD2 H 0.933 0.01 2 676 62 62 LEU C C 175.411 0.05 1 677 62 62 LEU CA C 54.627 0.05 1 678 62 62 LEU CB C 43.161 0.05 1 679 62 62 LEU CG C 29.361 0.05 1 680 62 62 LEU CD1 C 24.898 0.05 2 681 62 62 LEU CD2 C 27.274 0.05 2 682 62 62 LEU N N 126.808 0.05 1 683 63 63 ILE H H 8.953 0.01 1 684 63 63 ILE HA H 4.629 0.01 1 685 63 63 ILE HB H 1.932 0.01 1 686 63 63 ILE HG12 H 1.045 0.01 2 687 63 63 ILE HG13 H 1.045 0.01 2 688 63 63 ILE HG2 H 1.041 0.01 1 689 63 63 ILE HD1 H 0.599 0.01 1 690 63 63 ILE C C 176.350 0.05 1 691 63 63 ILE CA C 59.694 0.05 1 692 63 63 ILE CB C 38.320 0.05 1 693 63 63 ILE CG1 C 27.143 0.05 1 694 63 63 ILE CG2 C 17.441 0.05 1 695 63 63 ILE CD1 C 11.644 0.05 1 696 63 63 ILE N N 123.262 0.05 1 697 64 64 GLY H H 9.350 0.01 1 698 64 64 GLY HA2 H 4.693 0.01 2 699 64 64 GLY HA3 H 4.042 0.01 2 700 64 64 GLY C C 172.416 0.05 1 701 64 64 GLY CA C 45.534 0.05 1 702 64 64 GLY N N 115.430 0.05 1 703 65 65 LYS H H 8.333 0.01 1 704 65 65 LYS HA H 4.295 0.01 1 705 65 65 LYS HB2 H 1.890 0.01 2 706 65 65 LYS HB3 H 1.889 0.01 2 707 65 65 LYS HG2 H 1.407 0.01 2 708 65 65 LYS HG3 H 1.227 0.01 2 709 65 65 LYS HD2 H 1.703 0.01 2 710 65 65 LYS HD3 H 1.599 0.01 2 711 65 65 LYS HE2 H 2.897 0.01 2 712 65 65 LYS HE3 H 2.938 0.01 2 713 65 65 LYS C C 177.456 0.05 1 714 65 65 LYS CA C 56.530 0.05 1 715 65 65 LYS CB C 34.380 0.05 1 716 65 65 LYS CG C 26.373 0.05 1 717 65 65 LYS CD C 29.576 0.05 1 718 65 65 LYS CE C 42.459 0.05 1 719 65 65 LYS N N 119.208 0.05 1 720 66 66 VAL H H 8.641 0.01 1 721 66 66 VAL HA H 4.058 0.01 1 722 66 66 VAL HB H 1.954 0.01 1 723 66 66 VAL HG1 H 0.892 0.01 2 724 66 66 VAL HG2 H 0.892 0.01 2 725 66 66 VAL C C 175.216 0.05 1 726 66 66 VAL CA C 62.123 0.05 1 727 66 66 VAL CB C 33.178 0.05 1 728 66 66 VAL CG1 C 20.999 0.05 2 729 66 66 VAL CG2 C 21.019 0.05 2 730 66 66 VAL N N 122.256 0.05 1 731 67 67 ASP H H 8.449 0.01 1 732 67 67 ASP HA H 4.702 0.01 1 733 67 67 ASP HB2 H 2.587 0.01 2 734 67 67 ASP HB3 H 2.816 0.01 2 735 67 67 ASP C C 176.603 0.05 1 736 67 67 ASP CA C 53.140 0.05 1 737 67 67 ASP CB C 40.986 0.05 1 738 67 67 ASP N N 125.523 0.05 1 739 68 68 GLU H H 8.744 0.01 1 740 68 68 GLU HA H 4.090 0.01 1 741 68 68 GLU HB2 H 2.009 0.01 2 742 68 68 GLU HB3 H 1.986 0.01 2 743 68 68 GLU HG2 H 2.363 0.01 2 744 68 68 GLU HG3 H 2.254 0.01 2 745 68 68 GLU C C 177.363 0.05 1 746 68 68 GLU CA C 57.723 0.05 1 747 68 68 GLU CB C 29.524 0.05 1 748 68 68 GLU CG C 36.258 0.05 1 749 68 68 GLU N N 124.359 0.05 1 750 69 69 SER H H 8.489 0.01 1 751 69 69 SER HA H 4.323 0.01 1 752 69 69 SER HB2 H 3.969 0.01 2 753 69 69 SER HB3 H 3.969 0.01 2 754 69 69 SER C C 175.174 0.05 1 755 69 69 SER CA C 60.092 0.05 1 756 69 69 SER CB C 63.269 0.05 1 757 69 69 SER N N 115.431 0.05 1 758 70 70 LYS H H 7.674 0.01 1 759 70 70 LYS HA H 4.402 0.01 1 760 70 70 LYS HB2 H 1.933 0.01 2 761 70 70 LYS HB3 H 1.933 0.01 2 762 70 70 LYS HG2 H 1.343 0.01 2 763 70 70 LYS HG3 H 1.463 0.01 2 764 70 70 LYS HD2 H 1.682 0.01 2 765 70 70 LYS HD3 H 1.657 0.01 2 766 70 70 LYS HE2 H 2.990 0.01 2 767 70 70 LYS HE3 H 2.990 0.01 2 768 70 70 LYS C C 176.113 0.05 1 769 70 70 LYS CA C 55.327 0.05 1 770 70 70 LYS CB C 32.469 0.05 1 771 70 70 LYS CG C 24.881 0.05 1 772 70 70 LYS CD C 28.801 0.05 1 773 70 70 LYS CE C 42.132 0.05 1 774 70 70 LYS N N 121.620 0.05 1 775 71 71 LYS H H 7.706 0.01 1 776 71 71 LYS HA H 4.401 0.01 1 777 71 71 LYS HB2 H 1.743 0.01 2 778 71 71 LYS HB3 H 1.795 0.01 2 779 71 71 LYS HG2 H 1.347 0.01 2 780 71 71 LYS HG3 H 1.457 0.01 2 781 71 71 LYS HD2 H 1.653 0.01 2 782 71 71 LYS HD3 H 1.653 0.01 2 783 71 71 LYS HE2 H 2.927 0.01 2 784 71 71 LYS HE3 H 2.927 0.01 2 785 71 71 LYS C C 176.082 0.05 1 786 71 71 LYS CA C 56.618 0.05 1 787 71 71 LYS CB C 33.219 0.05 1 788 71 71 LYS CG C 24.994 0.05 1 789 71 71 LYS CD C 29.286 0.05 1 790 71 71 LYS CE C 41.965 0.05 1 791 71 71 LYS N N 120.790 0.05 1 792 72 72 ARG H H 8.414 0.01 1 793 72 72 ARG HA H 4.585 0.01 1 794 72 72 ARG HB2 H 1.750 0.01 2 795 72 72 ARG HB3 H 1.868 0.01 2 796 72 72 ARG HG2 H 1.585 0.01 2 797 72 72 ARG HG3 H 1.565 0.01 2 798 72 72 ARG HD2 H 3.185 0.01 2 799 72 72 ARG HD3 H 3.185 0.01 2 800 72 72 ARG C C 175.131 0.05 1 801 72 72 ARG CA C 54.971 0.05 1 802 72 72 ARG CB C 32.338 0.05 1 803 72 72 ARG CG C 26.864 0.05 1 804 72 72 ARG CD C 43.260 0.05 1 805 72 72 ARG N N 121.972 0.05 1 806 73 73 LYS H H 8.386 0.01 1 807 73 73 LYS HA H 4.915 0.01 1 808 73 73 LYS HB2 H 1.713 0.01 2 809 73 73 LYS HB3 H 1.713 0.01 2 810 73 73 LYS HG2 H 1.409 0.01 2 811 73 73 LYS HG3 H 1.305 0.01 2 812 73 73 LYS HD2 H 1.615 0.01 2 813 73 73 LYS HD3 H 1.615 0.01 2 814 73 73 LYS HE2 H 2.968 0.01 2 815 73 73 LYS HE3 H 2.968 0.01 2 816 73 73 LYS C C 176.935 0.05 1 817 73 73 LYS CA C 55.273 0.05 1 818 73 73 LYS CB C 34.561 0.05 1 819 73 73 LYS CG C 25.193 0.05 1 820 73 73 LYS CD C 29.167 0.05 1 821 73 73 LYS CE C 42.036 0.05 1 822 73 73 LYS N N 121.176 0.05 1 823 74 74 ASP H H 8.575 0.01 1 824 74 74 ASP HA H 4.642 0.01 1 825 74 74 ASP HB2 H 2.632 0.01 2 826 74 74 ASP HB3 H 3.155 0.01 2 827 74 74 ASP C C 177.387 0.05 1 828 74 74 ASP CA C 52.817 0.05 1 829 74 74 ASP CB C 40.969 0.05 1 830 74 74 ASP N N 122.023 0.05 1 831 75 75 ASN H H 8.419 0.01 1 832 75 75 ASN HA H 4.527 0.01 1 833 75 75 ASN HB2 H 2.848 0.01 2 834 75 75 ASN HB3 H 2.852 0.01 2 835 75 75 ASN HD21 H 7.639 0.01 2 836 75 75 ASN HD22 H 6.936 0.01 2 837 75 75 ASN C C 175.911 0.05 1 838 75 75 ASN CA C 54.797 0.05 1 839 75 75 ASN CB C 38.208 0.05 1 840 75 75 ASN CG C 177.261 0.05 1 841 75 75 ASN N N 116.185 0.05 1 842 75 75 ASN ND2 N 113.031 0.05 1 843 76 76 GLU H H 8.154 0.01 1 844 76 76 GLU HA H 4.378 0.01 1 845 76 76 GLU HB2 H 2.211 0.01 2 846 76 76 GLU HB3 H 1.972 0.01 2 847 76 76 GLU HG2 H 2.205 0.01 2 848 76 76 GLU HG3 H 2.205 0.01 2 849 76 76 GLU C C 176.475 0.05 1 850 76 76 GLU CA C 56.177 0.05 1 851 76 76 GLU CB C 30.076 0.05 1 852 76 76 GLU CG C 36.624 0.05 1 853 76 76 GLU N N 118.907 0.05 1 854 77 77 GLY H H 8.094 0.01 1 855 77 77 GLY HA2 H 4.190 0.01 2 856 77 77 GLY HA3 H 3.651 0.01 2 857 77 77 GLY C C 174.155 0.05 1 858 77 77 GLY CA C 45.230 0.05 1 859 77 77 GLY N N 108.004 0.05 1 860 78 78 ASN H H 8.560 0.01 1 861 78 78 ASN HA H 4.723 0.01 1 862 78 78 ASN HB2 H 2.651 0.01 2 863 78 78 ASN HB3 H 2.837 0.01 2 864 78 78 ASN HD21 H 7.059 0.01 2 865 78 78 ASN HD22 H 8.245 0.01 2 866 78 78 ASN C C 174.939 0.05 1 867 78 78 ASN CA C 52.930 0.05 1 868 78 78 ASN CB C 39.047 0.05 1 869 78 78 ASN N N 119.879 0.05 1 870 78 78 ASN ND2 N 117.145 0.05 1 871 79 79 GLU H H 8.679 0.01 1 872 79 79 GLU HA H 4.475 0.01 1 873 79 79 GLU HB2 H 1.933 0.01 2 874 79 79 GLU HB3 H 1.932 0.01 2 875 79 79 GLU HG2 H 2.107 0.01 2 876 79 79 GLU HG3 H 2.262 0.01 2 877 79 79 GLU C C 176.208 0.05 1 878 79 79 GLU CA C 56.618 0.05 1 879 79 79 GLU CB C 30.573 0.05 1 880 79 79 GLU CG C 36.644 0.05 1 881 79 79 GLU N N 121.609 0.05 1 882 80 80 VAL H H 8.580 0.01 1 883 80 80 VAL HA H 4.252 0.01 1 884 80 80 VAL HB H 1.955 0.01 1 885 80 80 VAL HG2 H 0.854 0.01 2 886 80 80 VAL C C 175.435 0.05 1 887 80 80 VAL CA C 61.361 0.05 1 888 80 80 VAL CB C 33.633 0.05 1 889 80 80 VAL CG1 C 20.632 0.05 2 890 80 80 VAL CG2 C 20.839 0.05 2 891 80 80 VAL N N 123.870 0.05 1 892 81 81 VAL H H 8.402 0.01 1 893 81 81 VAL HA H 4.418 0.01 1 894 81 81 VAL HB H 2.034 0.01 1 895 81 81 VAL HG1 H 0.966 0.01 2 896 81 81 VAL HG2 H 0.966 0.01 2 897 81 81 VAL CA C 59.626 0.05 1 898 81 81 VAL CB C 33.062 0.05 1 899 81 81 VAL CG1 C 21.130 0.05 2 900 81 81 VAL N N 126.420 0.05 1 901 82 82 PRO HA H 4.417 0.01 1 902 82 82 PRO HB2 H 2.246 0.01 2 903 82 82 PRO HB3 H 2.246 0.01 2 904 82 82 PRO HG2 H 2.027 0.01 2 905 82 82 PRO HG3 H 1.928 0.01 2 906 82 82 PRO HD2 H 3.836 0.01 2 907 82 82 PRO HD3 H 3.618 0.01 2 908 82 82 PRO C C 175.972 0.05 1 909 82 82 PRO CA C 62.565 0.05 1 910 82 82 PRO CB C 32.251 0.05 1 911 82 82 PRO CG C 27.538 0.05 1 912 82 82 PRO CD C 50.995 0.05 1 913 83 83 LYS H H 8.294 0.01 1 914 83 83 LYS HA H 4.536 0.01 1 915 83 83 LYS HB2 H 1.792 0.01 2 916 83 83 LYS HB3 H 1.792 0.01 2 917 83 83 LYS HG2 H 1.672 0.01 2 918 83 83 LYS HG3 H 1.672 0.01 2 919 83 83 LYS CA C 53.798 0.05 1 920 83 83 LYS CB C 32.409 0.05 1 921 83 83 LYS N N 121.636 0.05 1 922 84 84 PRO HA H 4.284 0.01 1 923 84 84 PRO HB2 H 2.232 0.01 2 924 84 84 PRO HB3 H 2.232 0.01 2 925 84 84 PRO HG2 H 1.794 0.01 2 926 84 84 PRO HG3 H 1.905 0.01 2 927 84 84 PRO HD2 H 3.755 0.01 2 928 84 84 PRO HD3 H 3.601 0.01 2 929 84 84 PRO C C 176.764 0.05 1 930 84 84 PRO CA C 62.493 0.05 1 931 84 84 PRO CB C 32.655 0.05 1 932 84 84 PRO CG C 27.237 0.05 1 933 84 84 PRO CD C 50.439 0.05 1 934 85 85 GLN H H 8.452 0.01 1 935 85 85 GLN HA H 4.132 0.01 1 936 85 85 GLN HB2 H 1.841 0.01 2 937 85 85 GLN HB3 H 1.933 0.01 2 938 85 85 GLN HG2 H 2.184 0.01 2 939 85 85 GLN HG3 H 2.333 0.01 2 940 85 85 GLN HE21 H 7.005 0.01 2 941 85 85 GLN HE22 H 7.611 0.01 2 942 85 85 GLN C C 174.852 0.05 1 943 85 85 GLN CA C 56.060 0.05 1 944 85 85 GLN CB C 29.855 0.05 1 945 85 85 GLN CG C 34.054 0.05 1 946 85 85 GLN N N 121.416 0.05 1 947 85 85 GLN NE2 N 112.585 0.05 1 948 86 86 ARG H H 8.250 0.01 1 949 86 86 ARG HA H 5.172 0.01 1 950 86 86 ARG HB2 H 1.634 0.01 2 951 86 86 ARG HB3 H 1.634 0.01 2 952 86 86 ARG HG2 H 1.358 0.01 2 953 86 86 ARG HG3 H 1.358 0.01 2 954 86 86 ARG HD2 H 2.945 0.01 2 955 86 86 ARG HD3 H 2.945 0.01 2 956 86 86 ARG C C 174.992 0.05 1 957 86 86 ARG CA C 54.402 0.05 1 958 86 86 ARG CB C 33.429 0.05 1 959 86 86 ARG CG C 27.263 0.05 1 960 86 86 ARG CD C 43.695 0.05 1 961 86 86 ARG N N 120.936 0.05 1 962 87 87 HIS H H 8.640 0.01 1 963 87 87 HIS HA H 4.709 0.01 1 964 87 87 HIS HB2 H 2.715 0.01 2 965 87 87 HIS HB3 H 3.242 0.01 2 966 87 87 HIS HD2 H 6.685 0.01 1 967 87 87 HIS HE1 H 8.040 0.01 1 968 87 87 HIS C C 173.682 0.05 1 969 87 87 HIS CA C 54.309 0.05 1 970 87 87 HIS CB C 33.219 0.05 1 971 87 87 HIS CD2 C 118.336 0.05 1 972 87 87 HIS CE1 C 139.118 0.05 1 973 87 87 HIS N N 120.565 0.05 1 974 88 88 MET H H 8.732 0.01 1 975 88 88 MET HA H 5.314 0.01 1 976 88 88 MET HB2 H 1.604 0.01 2 977 88 88 MET HB3 H 1.977 0.01 2 978 88 88 MET HG2 H 2.451 0.01 2 979 88 88 MET HG3 H 2.373 0.01 2 980 88 88 MET HE H 1.992 0.01 1 981 88 88 MET C C 173.456 0.05 1 982 88 88 MET CA C 54.846 0.05 1 983 88 88 MET CB C 35.530 0.05 1 984 88 88 MET CG C 32.542 0.05 1 985 88 88 MET CE C 17.729 0.05 1 986 88 88 MET N N 126.604 0.05 1 987 89 89 PHE H H 9.010 0.01 1 988 89 89 PHE HA H 5.204 0.01 1 989 89 89 PHE HB2 H 2.585 0.01 2 990 89 89 PHE HB3 H 2.585 0.01 2 991 89 89 PHE HD1 H 6.836 0.01 3 992 89 89 PHE HD2 H 6.836 0.01 3 993 89 89 PHE HE1 H 6.669 0.01 3 994 89 89 PHE HE2 H 6.669 0.01 3 995 89 89 PHE HZ H 6.573 0.01 1 996 89 89 PHE C C 174.358 0.05 1 997 89 89 PHE CA C 56.393 0.05 1 998 89 89 PHE CB C 44.121 0.05 1 999 89 89 PHE CD1 C 131.664 0.05 3 1000 89 89 PHE CD2 C 131.664 0.05 3 1001 89 89 PHE CE1 C 130.762 0.05 3 1002 89 89 PHE CE2 C 130.762 0.05 3 1003 89 89 PHE CZ C 127.907 0.05 1 1004 89 89 PHE N N 122.330 0.05 1 1005 90 90 SER H H 8.668 0.01 1 1006 90 90 SER HA H 5.688 0.01 1 1007 90 90 SER HB2 H 3.848 0.01 2 1008 90 90 SER HB3 H 3.726 0.01 2 1009 90 90 SER C C 173.008 0.05 1 1010 90 90 SER CA C 56.662 0.05 1 1011 90 90 SER CB C 64.633 0.05 1 1012 90 90 SER N N 116.015 0.05 1 1013 91 91 PHE H H 9.034 0.01 1 1014 91 91 PHE HA H 4.891 0.01 1 1015 91 91 PHE HB2 H 2.815 0.01 2 1016 91 91 PHE HB3 H 3.331 0.01 2 1017 91 91 PHE HD1 H 7.492 0.01 3 1018 91 91 PHE HD2 H 7.492 0.01 3 1019 91 91 PHE HE1 H 7.107 0.01 3 1020 91 91 PHE HE2 H 7.107 0.01 3 1021 91 91 PHE HZ H 6.831 0.01 1 1022 91 91 PHE C C 174.404 0.05 1 1023 91 91 PHE CA C 57.407 0.05 1 1024 91 91 PHE CB C 43.362 0.05 1 1025 91 91 PHE CD1 C 132.890 0.05 3 1026 91 91 PHE CD2 C 132.890 0.05 3 1027 91 91 PHE CE1 C 130.954 0.05 3 1028 91 91 PHE CE2 C 130.954 0.05 3 1029 91 91 PHE CZ C 127.480 0.05 1 1030 91 91 PHE N N 120.694 0.05 1 1031 92 92 ASN H H 9.124 0.01 1 1032 92 92 ASN HA H 5.091 0.01 1 1033 92 92 ASN HB2 H 2.918 0.01 2 1034 92 92 ASN HB3 H 2.912 0.01 2 1035 92 92 ASN HD21 H 6.812 0.01 2 1036 92 92 ASN HD22 H 7.592 0.01 2 1037 92 92 ASN C C 174.806 0.05 1 1038 92 92 ASN CA C 52.209 0.05 1 1039 92 92 ASN CB C 39.968 0.05 1 1040 92 92 ASN N N 115.828 0.05 1 1041 92 92 ASN ND2 N 111.165 0.05 1 1042 93 93 ASN H H 7.272 0.01 1 1043 93 93 ASN HA H 4.896 0.01 1 1044 93 93 ASN HB2 H 2.909 0.01 2 1045 93 93 ASN HB3 H 2.829 0.01 2 1046 93 93 ASN HD21 H 7.900 0.01 2 1047 93 93 ASN HD22 H 7.197 0.01 2 1048 93 93 ASN C C 174.500 0.05 1 1049 93 93 ASN CA C 52.983 0.05 1 1050 93 93 ASN CB C 41.935 0.05 1 1051 93 93 ASN N N 118.291 0.05 1 1052 93 93 ASN ND2 N 113.932 0.05 1 1053 94 94 ARG H H 9.319 0.01 1 1054 94 94 ARG HA H 3.862 0.01 1 1055 94 94 ARG HB2 H 2.012 0.01 2 1056 94 94 ARG HB3 H 1.803 0.01 2 1057 94 94 ARG HG2 H 1.649 0.01 2 1058 94 94 ARG HG3 H 1.787 0.01 2 1059 94 94 ARG HD2 H 3.370 0.01 2 1060 94 94 ARG HD3 H 3.115 0.01 2 1061 94 94 ARG C C 176.714 0.05 1 1062 94 94 ARG CA C 59.161 0.05 1 1063 94 94 ARG CB C 30.096 0.05 1 1064 94 94 ARG CG C 26.651 0.05 1 1065 94 94 ARG CD C 42.521 0.05 1 1066 94 94 ARG N N 128.964 0.05 1 1067 95 95 THR H H 7.997 0.01 1 1068 95 95 THR HA H 4.022 0.01 1 1069 95 95 THR HB H 4.328 0.01 1 1070 95 95 THR HG2 H 1.280 0.01 1 1071 95 95 THR C C 176.610 0.05 1 1072 95 95 THR CA C 66.333 0.05 1 1073 95 95 THR CB C 68.284 0.05 1 1074 95 95 THR CG2 C 21.958 0.05 1 1075 95 95 THR N N 115.620 0.05 1 1076 96 96 VAL H H 7.590 0.01 1 1077 96 96 VAL HA H 3.769 0.01 1 1078 96 96 VAL HB H 2.383 0.01 1 1079 96 96 VAL HG1 H 1.275 0.01 2 1080 96 96 VAL HG2 H 1.275 0.01 2 1081 96 96 VAL C C 177.458 0.05 1 1082 96 96 VAL CA C 66.023 0.05 1 1083 96 96 VAL CB C 32.228 0.05 1 1084 96 96 VAL CG1 C 21.447 0.05 2 1085 96 96 VAL CG2 C 21.447 0.05 2 1086 96 96 VAL N N 121.797 0.05 1 1087 97 97 MET H H 7.324 0.01 1 1088 97 97 MET HA H 2.326 0.01 1 1089 97 97 MET HB2 H 1.631 0.01 2 1090 97 97 MET HB3 H 1.632 0.01 2 1091 97 97 MET HG2 H 1.914 0.01 2 1092 97 97 MET HG3 H 2.326 0.01 2 1093 97 97 MET HE H 2.130 0.01 1 1094 97 97 MET C C 177.129 0.05 1 1095 97 97 MET CA C 59.601 0.05 1 1096 97 97 MET CB C 32.599 0.05 1 1097 97 97 MET CG C 32.264 0.05 1 1098 97 97 MET CE C 19.214 0.05 1 1099 97 97 MET N N 117.351 0.05 1 1100 98 98 ASP H H 8.703 0.01 1 1101 98 98 ASP HA H 4.307 0.01 1 1102 98 98 ASP HB2 H 2.562 0.01 2 1103 98 98 ASP HB3 H 2.733 0.01 2 1104 98 98 ASP C C 178.760 0.05 1 1105 98 98 ASP CA C 57.695 0.05 1 1106 98 98 ASP CB C 39.793 0.05 1 1107 98 98 ASP N N 118.005 0.05 1 1108 99 99 ASN H H 8.102 0.01 1 1109 99 99 ASN HA H 4.475 0.01 1 1110 99 99 ASN HB2 H 2.839 0.01 2 1111 99 99 ASN HB3 H 3.049 0.01 2 1112 99 99 ASN HD21 H 7.446 0.01 2 1113 99 99 ASN HD22 H 6.948 0.01 2 1114 99 99 ASN C C 178.049 0.05 1 1115 99 99 ASN CA C 56.120 0.05 1 1116 99 99 ASN CB C 38.484 0.05 1 1117 99 99 ASN N N 120.289 0.05 1 1118 99 99 ASN ND2 N 111.435 0.05 1 1119 100 100 ILE H H 8.029 0.01 1 1120 100 100 ILE HA H 3.632 0.01 1 1121 100 100 ILE HB H 1.925 0.01 1 1122 100 100 ILE HG12 H 1.293 0.01 2 1123 100 100 ILE HG13 H 1.293 0.01 2 1124 100 100 ILE HG2 H 0.723 0.01 1 1125 100 100 ILE HD1 H 0.536 0.01 1 1126 100 100 ILE C C 177.363 0.05 1 1127 100 100 ILE CA C 62.735 0.05 1 1128 100 100 ILE CB C 35.716 0.05 1 1129 100 100 ILE CG1 C 28.292 0.05 1 1130 100 100 ILE CG2 C 17.311 0.05 1 1131 100 100 ILE CD1 C 9.502 0.05 1 1132 100 100 ILE N N 121.008 0.05 1 1133 101 101 LYS H H 8.905 0.01 1 1134 101 101 LYS HA H 3.660 0.01 1 1135 101 101 LYS HB2 H 1.890 0.01 2 1136 101 101 LYS HB3 H 2.126 0.01 2 1137 101 101 LYS HG2 H 1.311 0.01 2 1138 101 101 LYS HG3 H 1.366 0.01 2 1139 101 101 LYS HD2 H 1.511 0.01 2 1140 101 101 LYS HD3 H 1.511 0.01 2 1141 101 101 LYS HE2 H 2.898 0.01 2 1142 101 101 LYS HE3 H 2.898 0.01 2 1143 101 101 LYS C C 177.135 0.05 1 1144 101 101 LYS CA C 60.407 0.05 1 1145 101 101 LYS CB C 32.896 0.05 1 1146 101 101 LYS CG C 23.913 0.05 1 1147 101 101 LYS CD C 29.475 0.05 1 1148 101 101 LYS CE C 41.028 0.05 1 1149 101 101 LYS N N 120.688 0.05 1 1150 102 102 MET H H 8.051 0.01 1 1151 102 102 MET HA H 4.217 0.01 1 1152 102 102 MET HB2 H 2.115 0.01 2 1153 102 102 MET HB3 H 2.220 0.01 2 1154 102 102 MET HG2 H 2.729 0.01 2 1155 102 102 MET HG3 H 2.619 0.01 2 1156 102 102 MET HE H 2.087 0.01 1 1157 102 102 MET C C 178.914 0.05 1 1158 102 102 MET CA C 58.524 0.05 1 1159 102 102 MET CB C 32.514 0.05 1 1160 102 102 MET CG C 31.950 0.05 1 1161 102 102 MET CE C 16.805 0.05 1 1162 102 102 MET N N 116.315 0.05 1 1163 103 103 THR H H 7.707 0.01 1 1164 103 103 THR HA H 4.072 0.01 1 1165 103 103 THR HB H 3.980 0.01 1 1166 103 103 THR HG1 H 4.443 0.01 1 1167 103 103 THR HG2 H 0.800 0.01 1 1168 103 103 THR C C 176.381 0.05 1 1169 103 103 THR CA C 66.307 0.05 1 1170 103 103 THR CB C 67.872 0.05 1 1171 103 103 THR CG2 C 22.209 0.05 1 1172 103 103 THR N N 118.115 0.05 1 1173 104 104 LEU H H 8.535 0.01 1 1174 104 104 LEU HA H 3.867 0.01 1 1175 104 104 LEU HB2 H 1.902 0.01 2 1176 104 104 LEU HB3 H 2.131 0.01 2 1177 104 104 LEU HG H 1.169 0.01 1 1178 104 104 LEU HD1 H 0.822 0.01 2 1179 104 104 LEU HD2 H 0.797 0.01 2 1180 104 104 LEU C C 178.001 0.05 1 1181 104 104 LEU CA C 58.007 0.05 1 1182 104 104 LEU CB C 42.747 0.05 1 1183 104 104 LEU CG C 26.814 0.05 1 1184 104 104 LEU CD1 C 24.767 0.05 2 1185 104 104 LEU CD2 C 24.761 0.05 2 1186 104 104 LEU N N 119.344 0.05 1 1187 105 105 GLN H H 8.671 0.01 1 1188 105 105 GLN HA H 3.921 0.01 1 1189 105 105 GLN HB2 H 2.084 0.01 2 1190 105 105 GLN HB3 H 2.164 0.01 2 1191 105 105 GLN HG2 H 2.331 0.01 2 1192 105 105 GLN HG3 H 2.408 0.01 2 1193 105 105 GLN HE21 H 6.482 0.01 2 1194 105 105 GLN HE22 H 7.455 0.01 2 1195 105 105 GLN C C 178.769 0.05 1 1196 105 105 GLN CA C 59.332 0.05 1 1197 105 105 GLN CB C 28.215 0.05 1 1198 105 105 GLN CG C 33.297 0.05 1 1199 105 105 GLN N N 118.941 0.05 1 1200 105 105 GLN NE2 N 110.186 0.05 1 1201 106 106 GLN H H 7.584 0.01 1 1202 106 106 GLN HA H 4.001 0.01 1 1203 106 106 GLN HB2 H 2.162 0.01 2 1204 106 106 GLN HB3 H 2.306 0.01 2 1205 106 106 GLN HG2 H 2.401 0.01 2 1206 106 106 GLN HG3 H 2.595 0.01 2 1207 106 106 GLN HE21 H 6.817 0.01 2 1208 106 106 GLN HE22 H 7.392 0.01 2 1209 106 106 GLN C C 178.531 0.05 1 1210 106 106 GLN CA C 58.720 0.05 1 1211 106 106 GLN CB C 28.497 0.05 1 1212 106 106 GLN CG C 33.966 0.05 1 1213 106 106 GLN N N 118.101 0.05 1 1214 106 106 GLN NE2 N 111.259 0.05 1 1215 107 107 ILE H H 7.810 0.01 1 1216 107 107 ILE HA H 3.468 0.01 1 1217 107 107 ILE HB H 1.664 0.01 1 1218 107 107 ILE HG12 H 0.882 0.01 2 1219 107 107 ILE HG13 H 1.910 0.01 2 1220 107 107 ILE HG2 H 0.805 0.01 1 1221 107 107 ILE HD1 H 0.630 0.01 1 1222 107 107 ILE C C 177.495 0.05 1 1223 107 107 ILE CA C 65.381 0.05 1 1224 107 107 ILE CB C 39.171 0.05 1 1225 107 107 ILE CG1 C 28.827 0.05 1 1226 107 107 ILE CG2 C 18.945 0.05 1 1227 107 107 ILE CD1 C 15.774 0.05 1 1228 107 107 ILE N N 120.124 0.05 1 1229 108 108 ILE H H 8.760 0.01 1 1230 108 108 ILE HA H 3.779 0.01 1 1231 108 108 ILE HB H 1.886 0.01 1 1232 108 108 ILE HG12 H 1.700 0.01 2 1233 108 108 ILE HG13 H 1.656 0.01 2 1234 108 108 ILE HG2 H 0.930 0.01 1 1235 108 108 ILE HD1 H 0.786 0.01 1 1236 108 108 ILE C C 179.098 0.05 1 1237 108 108 ILE CA C 65.498 0.05 1 1238 108 108 ILE CB C 38.179 0.05 1 1239 108 108 ILE CG1 C 29.260 0.05 1 1240 108 108 ILE CG2 C 17.224 0.05 1 1241 108 108 ILE CD1 C 15.363 0.05 1 1242 108 108 ILE N N 117.537 0.05 1 1243 109 109 SER H H 7.846 0.01 1 1244 109 109 SER HA H 4.195 0.01 1 1245 109 109 SER HB2 H 4.008 0.01 2 1246 109 109 SER HB3 H 4.008 0.01 2 1247 109 109 SER C C 176.243 0.05 1 1248 109 109 SER CA C 61.703 0.05 1 1249 109 109 SER CB C 62.813 0.05 1 1250 109 109 SER N N 114.087 0.05 1 1251 110 110 ARG H H 7.529 0.01 1 1252 110 110 ARG HA H 4.134 0.01 1 1253 110 110 ARG HB2 H 1.703 0.01 2 1254 110 110 ARG HB3 H 1.683 0.01 2 1255 110 110 ARG HG2 H 1.543 0.01 2 1256 110 110 ARG HG3 H 1.543 0.01 2 1257 110 110 ARG HD2 H 3.147 0.01 2 1258 110 110 ARG HD3 H 3.018 0.01 2 1259 110 110 ARG C C 178.622 0.05 1 1260 110 110 ARG CA C 58.494 0.05 1 1261 110 110 ARG CB C 29.869 0.05 1 1262 110 110 ARG CG C 26.967 0.05 1 1263 110 110 ARG CD C 43.756 0.05 1 1264 110 110 ARG N N 121.134 0.05 1 1265 111 111 TYR H H 7.495 0.01 1 1266 111 111 TYR HA H 4.750 0.01 1 1267 111 111 TYR HB2 H 3.397 0.01 2 1268 111 111 TYR HB3 H 3.071 0.01 2 1269 111 111 TYR HD1 H 7.104 0.01 3 1270 111 111 TYR HD2 H 7.104 0.01 3 1271 111 111 TYR HE1 H 6.714 0.01 3 1272 111 111 TYR HE2 H 6.714 0.01 3 1273 111 111 TYR C C 177.148 0.05 1 1274 111 111 TYR CA C 57.885 0.05 1 1275 111 111 TYR CB C 37.510 0.05 1 1276 111 111 TYR CD1 C 132.550 0.05 3 1277 111 111 TYR CD2 C 132.550 0.05 3 1278 111 111 TYR CE1 C 117.918 0.05 3 1279 111 111 TYR CE2 C 117.918 0.05 3 1280 111 111 TYR N N 117.237 0.05 1 1281 112 112 LYS H H 7.779 0.01 1 1282 112 112 LYS HA H 4.324 0.01 1 1283 112 112 LYS HB2 H 1.950 0.01 2 1284 112 112 LYS HB3 H 1.950 0.01 2 1285 112 112 LYS HG2 H 1.703 0.01 2 1286 112 112 LYS HG3 H 1.553 0.01 2 1287 112 112 LYS HD2 H 1.800 0.01 2 1288 112 112 LYS HD3 H 1.699 0.01 2 1289 112 112 LYS HE2 H 3.090 0.01 2 1290 112 112 LYS HE3 H 3.090 0.01 2 1291 112 112 LYS C C 177.413 0.05 1 1292 112 112 LYS CA C 57.658 0.05 1 1293 112 112 LYS CB C 32.803 0.05 1 1294 112 112 LYS CG C 24.839 0.05 1 1295 112 112 LYS CD C 29.030 0.05 1 1296 112 112 LYS CE C 41.907 0.05 1 1297 112 112 LYS N N 120.835 0.05 1 1298 113 113 ASP H H 8.220 0.01 1 1299 113 113 ASP HA H 4.628 0.01 1 1300 113 113 ASP HB2 H 2.694 0.01 2 1301 113 113 ASP HB3 H 2.791 0.01 2 1302 113 113 ASP C C 176.557 0.05 1 1303 113 113 ASP CA C 54.538 0.05 1 1304 113 113 ASP CB C 41.120 0.05 1 1305 113 113 ASP N N 120.460 0.05 1 1306 114 114 ALA H H 8.021 0.01 1 1307 114 114 ALA HA H 4.340 0.01 1 1308 114 114 ALA HB H 1.486 0.01 1 1309 114 114 ALA C C 177.969 0.05 1 1310 114 114 ALA CA C 52.968 0.05 1 1311 114 114 ALA CB C 19.190 0.05 1 1312 114 114 ALA N N 123.641 0.05 1 1313 115 115 ASP H H 8.237 0.01 1 1314 115 115 ASP HA H 4.634 0.01 1 1315 115 115 ASP HB2 H 2.730 0.01 2 1316 115 115 ASP HB3 H 2.802 0.01 2 1317 115 115 ASP C C 177.054 0.05 1 1318 115 115 ASP CA C 54.749 0.05 1 1319 115 115 ASP CB C 41.339 0.05 1 1320 115 115 ASP N N 119.180 0.05 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis $CNS $TALOS-N stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HCCH-TOCSY' '3D HNCO' '3D HNCACB' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_3 $sample_6 $sample_1 $sample_4 $sample_2 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Non-structural protein NS-S' _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 1 242 1 GLY HA2 H 3.896 0.01 2 2 242 1 GLY HA3 H 3.896 0.01 2 3 242 1 GLY C C 175.142 0.05 1 4 242 1 GLY CA C 43.292 0.05 1 5 243 2 GLY H H 8.640 0.01 1 6 243 2 GLY HA2 H 4.015 0.01 2 7 243 2 GLY HA3 H 4.015 0.01 2 8 243 2 GLY C C 174.811 0.05 1 9 243 2 GLY CA C 45.265 0.05 1 10 243 2 GLY N N 111.336 0.05 1 11 244 3 GLY H H 8.366 0.01 1 12 244 3 GLY HA2 H 3.960 0.01 2 13 244 3 GLY HA3 H 3.960 0.01 2 14 244 3 GLY C C 174.570 0.05 1 15 244 3 GLY CA C 45.157 0.05 1 16 244 3 GLY N N 109.011 0.05 1 17 245 4 GLY H H 8.257 0.01 1 18 245 4 GLY HA2 H 3.889 0.01 2 19 245 4 GLY HA3 H 3.854 0.01 2 20 245 4 GLY C C 173.863 0.05 1 21 245 4 GLY CA C 45.002 0.05 1 22 245 4 GLY N N 108.691 0.05 1 23 246 5 TYR H H 8.018 0.01 1 24 246 5 TYR HA H 4.591 0.01 1 25 246 5 TYR HB2 H 3.084 0.01 2 26 246 5 TYR HB3 H 2.906 0.01 2 27 246 5 TYR HD1 H 7.100 0.01 3 28 246 5 TYR HD2 H 7.100 0.01 3 29 246 5 TYR HE1 H 6.810 0.01 3 30 246 5 TYR HE2 H 6.810 0.01 3 31 246 5 TYR C C 175.440 0.05 1 32 246 5 TYR CA C 57.619 0.05 1 33 246 5 TYR CB C 38.840 0.05 1 34 246 5 TYR CD1 C 133.290 0.05 3 35 246 5 TYR CD2 C 133.290 0.05 3 36 246 5 TYR CE1 C 118.232 0.05 3 37 246 5 TYR CE2 C 118.232 0.05 3 38 246 5 TYR N N 119.836 0.05 1 39 247 6 ASP H H 8.342 0.01 1 40 247 6 ASP HA H 4.608 0.01 1 41 247 6 ASP HB2 H 2.540 0.01 1 42 247 6 ASP HB3 H 2.678 0.01 1 43 247 6 ASP C C 175.917 0.05 1 44 247 6 ASP CA C 54.129 0.05 1 45 247 6 ASP CB C 41.165 0.05 1 46 247 6 ASP N N 122.165 0.05 1 47 248 7 VAL H H 7.952 0.01 1 48 248 7 VAL HA H 4.102 0.01 1 49 248 7 VAL HB H 2.083 0.01 1 50 248 7 VAL HG1 H 0.931 0.01 2 51 248 7 VAL HG2 H 0.915 0.01 2 52 248 7 VAL C C 176.101 0.05 1 53 248 7 VAL CA C 63.193 0.05 1 54 248 7 VAL CB C 32.899 0.05 1 55 248 7 VAL CG1 C 20.593 0.05 2 56 248 7 VAL CG2 C 21.061 0.05 2 57 248 7 VAL N N 119.695 0.05 1 58 249 8 GLU H H 8.423 0.01 1 59 249 8 GLU HA H 4.240 0.01 1 60 249 8 GLU HB2 H 1.993 0.01 2 61 249 8 GLU HB3 H 1.943 0.01 2 62 249 8 GLU HG2 H 2.239 0.01 2 63 249 8 GLU HG3 H 2.239 0.01 2 64 249 8 GLU C C 176.445 0.05 1 65 249 8 GLU CA C 56.560 0.05 1 66 249 8 GLU CB C 30.103 0.05 1 67 249 8 GLU CG C 36.325 0.05 1 68 249 8 GLU N N 123.971 0.05 1 69 250 9 MET H H 8.272 0.01 1 70 250 9 MET HA H 4.448 0.01 1 71 250 9 MET HB2 H 2.048 0.01 2 72 250 9 MET HB3 H 1.965 0.01 2 73 250 9 MET HG2 H 2.549 0.01 2 74 250 9 MET HG3 H 2.499 0.01 2 75 250 9 MET HE H 2.072 0.01 1 76 250 9 MET C C 176.100 0.05 1 77 250 9 MET CA C 55.308 0.05 1 78 250 9 MET CB C 33.232 0.05 1 79 250 9 MET CG C 32.009 0.05 1 80 250 9 MET CE C 17.281 0.05 1 81 250 9 MET N N 121.398 0.05 1 82 251 10 GLU H H 8.418 0.01 1 83 251 10 GLU HA H 4.278 0.01 1 84 251 10 GLU HB2 H 2.031 0.01 2 85 251 10 GLU HB3 H 1.920 0.01 2 86 251 10 GLU HG2 H 2.244 0.01 2 87 251 10 GLU HG3 H 2.244 0.01 2 88 251 10 GLU C C 176.392 0.05 1 89 251 10 GLU CA C 56.570 0.05 1 90 251 10 GLU CB C 30.227 0.05 1 91 251 10 GLU CG C 36.227 0.05 1 92 251 10 GLU N N 122.421 0.05 1 93 252 11 SER H H 8.316 0.01 1 94 252 11 SER HA H 4.438 0.01 1 95 252 11 SER HB2 H 3.915 0.01 2 96 252 11 SER HB3 H 3.836 0.01 2 97 252 11 SER C C 174.477 0.05 1 98 252 11 SER CA C 57.903 0.05 1 99 252 11 SER CB C 63.881 0.05 1 100 252 11 SER N N 116.907 0.05 1 101 253 12 GLU H H 8.483 0.01 1 102 253 12 GLU HA H 4.288 0.01 1 103 253 12 GLU HB2 H 2.041 0.01 2 104 253 12 GLU HB3 H 1.918 0.01 2 105 253 12 GLU HG2 H 2.242 0.01 2 106 253 12 GLU HG3 H 2.242 0.01 2 107 253 12 GLU C C 176.419 0.05 1 108 253 12 GLU CA C 56.455 0.05 1 109 253 12 GLU CB C 30.412 0.05 1 110 253 12 GLU CG C 36.202 0.05 1 111 253 12 GLU N N 123.235 0.05 1 112 254 13 GLU H H 8.372 0.01 1 113 254 13 GLU HA H 4.239 0.01 1 114 254 13 GLU HB2 H 2.215 0.01 2 115 254 13 GLU HB3 H 2.215 0.01 2 116 254 13 GLU HG2 H 2.009 0.01 2 117 254 13 GLU HG3 H 2.009 0.01 2 118 254 13 GLU C C 176.139 0.05 1 119 254 13 GLU CA C 56.672 0.05 1 120 254 13 GLU CB C 30.442 0.05 1 121 254 13 GLU CG C 36.114 0.05 1 122 254 13 GLU N N 121.851 0.05 1 123 255 14 GLU H H 8.423 0.01 1 124 255 14 GLU HA H 4.271 0.01 1 125 255 14 GLU HB2 H 1.908 0.01 2 126 255 14 GLU HB3 H 2.035 0.01 2 127 255 14 GLU HG2 H 2.236 0.01 2 128 255 14 GLU HG3 H 2.238 0.01 2 129 255 14 GLU C C 176.357 0.05 1 130 255 14 GLU CA C 56.520 0.05 1 131 255 14 GLU CB C 30.335 0.05 1 132 255 14 GLU CG C 36.242 0.05 1 133 255 14 GLU N N 122.350 0.05 1 134 256 15 SER H H 8.321 0.01 1 135 256 15 SER HA H 4.248 0.01 1 136 256 15 SER HB2 H 3.811 0.01 2 137 256 15 SER HB3 H 3.880 0.01 2 138 256 15 SER C C 174.319 0.05 1 139 256 15 SER CA C 58.007 0.05 1 140 256 15 SER CB C 64.133 0.05 1 141 256 15 SER N N 117.007 0.05 1 142 257 16 ASP H H 8.416 0.01 1 143 257 16 ASP HA H 4.644 0.01 1 144 257 16 ASP HB2 H 2.696 0.01 2 145 257 16 ASP HB3 H 2.696 0.01 2 146 257 16 ASP C C 176.164 0.05 1 147 257 16 ASP CA C 54.392 0.05 1 148 257 16 ASP CB C 41.251 0.05 1 149 257 16 ASP N N 122.912 0.05 1 150 258 17 ASP H H 8.295 0.01 1 151 258 17 ASP HA H 4.612 0.01 1 152 258 17 ASP HB2 H 2.594 0.01 1 153 258 17 ASP HB3 H 2.712 0.01 1 154 258 17 ASP C C 176.240 0.05 1 155 258 17 ASP CA C 54.234 0.05 1 156 258 17 ASP CB C 41.246 0.05 1 157 258 17 ASP N N 120.726 0.05 1 158 259 18 ASP H H 8.242 0.01 1 159 259 18 ASP HA H 4.539 0.01 1 160 259 18 ASP HB2 H 2.668 0.01 2 161 259 18 ASP HB3 H 2.668 0.01 2 162 259 18 ASP C C 176.726 0.05 1 163 259 18 ASP CA C 54.774 0.05 1 164 259 18 ASP CB C 41.257 0.05 1 165 259 18 ASP N N 120.500 0.05 1 166 260 19 GLY H H 8.306 0.01 1 167 260 19 GLY HA2 H 3.780 0.01 2 168 260 19 GLY HA3 H 3.780 0.01 2 169 260 19 GLY C C 173.850 0.05 1 170 260 19 GLY CA C 45.581 0.05 1 171 260 19 GLY N N 108.120 0.05 1 172 261 20 PHE H H 7.891 0.01 1 173 261 20 PHE HA H 4.535 0.01 1 174 261 20 PHE HD1 H 7.058 0.01 3 175 261 20 PHE HD2 H 7.058 0.01 3 176 261 20 PHE HE1 H 7.164 0.01 3 177 261 20 PHE HE2 H 7.164 0.01 3 178 261 20 PHE HZ H 7.233 0.01 1 179 261 20 PHE C C 175.728 0.05 1 180 261 20 PHE CA C 58.325 0.05 1 181 261 20 PHE CB C 40.641 0.05 1 182 261 20 PHE CD1 C 131.651 0.05 3 183 261 20 PHE CD2 C 131.651 0.05 3 184 261 20 PHE CE1 C 131.367 0.05 3 185 261 20 PHE CE2 C 131.367 0.05 3 186 261 20 PHE CZ C 129.435 0.05 1 187 261 20 PHE N N 118.575 0.05 1 188 262 21 VAL H H 8.913 0.01 1 189 262 21 VAL HA H 4.336 0.01 1 190 262 21 VAL HB H 2.083 0.01 1 191 262 21 VAL HG1 H 0.870 0.01 2 192 262 21 VAL HG2 H 0.903 0.01 2 193 262 21 VAL C C 175.356 0.05 1 194 262 21 VAL CA C 60.702 0.05 1 195 262 21 VAL CB C 34.158 0.05 1 196 262 21 VAL CG1 C 21.774 0.05 2 197 262 21 VAL CG2 C 19.505 0.05 2 198 262 21 VAL N N 116.726 0.05 1 199 263 22 GLU H H 8.495 0.01 1 200 263 22 GLU HA H 4.355 0.01 1 201 263 22 GLU HB2 H 2.064 0.01 2 202 263 22 GLU HB3 H 1.968 0.01 2 203 263 22 GLU HG2 H 2.327 0.01 2 204 263 22 GLU HG3 H 2.327 0.01 2 205 263 22 GLU C C 176.358 0.05 1 206 263 22 GLU CA C 56.821 0.05 1 207 263 22 GLU CB C 30.155 0.05 1 208 263 22 GLU CG C 36.399 0.05 1 209 263 22 GLU N N 124.082 0.05 1 210 264 23 VAL H H 8.334 0.01 1 211 264 23 VAL HA H 4.084 0.01 1 212 264 23 VAL HB H 2.027 0.01 1 213 264 23 VAL HG1 H 0.881 0.01 2 214 264 23 VAL HG2 H 0.906 0.01 2 215 264 23 VAL C C 174.585 0.05 1 216 264 23 VAL CA C 62.138 0.05 1 217 264 23 VAL CB C 32.266 0.05 1 218 264 23 VAL CG1 C 21.243 0.05 2 219 264 23 VAL CG2 C 21.398 0.05 2 220 264 23 VAL N N 123.039 0.05 1 221 265 24 ASP H H 7.956 0.01 1 222 265 24 ASP HA H 4.423 0.01 1 223 265 24 ASP HB2 H 2.643 0.01 2 224 265 24 ASP HB3 H 2.623 0.01 2 225 265 24 ASP CA C 55.438 0.05 1 226 265 24 ASP CB C 42.535 0.05 1 227 265 24 ASP N N 130.084 0.05 1 stop_ save_