data_5845 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain 1H, 13C, and 15N chemical shift assignments for S. aureus protein MW2441 / SACOL2532. Northeast Structural Genomics Target ZR31. ; _BMRB_accession_number 5845 _BMRB_flat_file_name bmr5845.str _Entry_type original _Submission_date 2003-06-25 _Accession_date 2003-06-26 _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 Cort John R. . 2 Acton Thomas B. . 3 Ma Li-Chung . . 4 Xiao Rong . . 5 Montelione Gaetano T. . 6 Kennedy Michael A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 550 "13C chemical shifts" 417 "15N chemical shifts" 110 "coupling constants" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-07-09 update BMRB 'added time domain data' 2007-12-27 update BMRB 'Title and author list update' 2004-10-10 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone and side chain 1H, 13C, and 15N chemical shift assignments for S. aureus protein MW2441 / SACOL2532. Northeast Structural Genomics Target ZR31. ; _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cort John R. . 2 Acton Thomas B. . 3 Ma Li-Chung . . 4 Xiao Rong . . 5 Montelione Gaetano T. . 6 Kennedy Michael A. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword MW2441 SA2309 'GCN5-related N-acetyltransferase' stop_ save_ ################################## # Molecular system description # ################################## save_system_MW2441 _Saveframe_category molecular_system _Mol_system_name 'MW2441 protein' _Abbreviation_common MW2441 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MW2441 $MW2441 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function 'putative GCN5-related N-acetyltransferase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MW2441 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MW2441 _Abbreviation_common MW2441 _Molecular_mass 11613 _Mol_thiol_state 'not reported' _Details ; the protein contains a C-term 6X His tag The system studied was found to contain three mutations relative to the published sequence: (the first letter is the residue in the published sequence; the second is that found in the experimentally determined structure) H21N L57V H68N ; ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; MSNLEIKQGENKFYIGDDEN NALAEITYRFVDNNEINIDH TGVSDELGGQGVGKKLLKAV VEHARENNLKIIASCSFAKH MLEKEDSYQDVYLGLEHHHH HH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ASN 4 LEU 5 GLU 6 ILE 7 LYS 8 GLN 9 GLY 10 GLU 11 ASN 12 LYS 13 PHE 14 TYR 15 ILE 16 GLY 17 ASP 18 ASP 19 GLU 20 ASN 21 ASN 22 ALA 23 LEU 24 ALA 25 GLU 26 ILE 27 THR 28 TYR 29 ARG 30 PHE 31 VAL 32 ASP 33 ASN 34 ASN 35 GLU 36 ILE 37 ASN 38 ILE 39 ASP 40 HIS 41 THR 42 GLY 43 VAL 44 SER 45 ASP 46 GLU 47 LEU 48 GLY 49 GLY 50 GLN 51 GLY 52 VAL 53 GLY 54 LYS 55 LYS 56 LEU 57 LEU 58 LYS 59 ALA 60 VAL 61 VAL 62 GLU 63 HIS 64 ALA 65 ARG 66 GLU 67 ASN 68 ASN 69 LEU 70 LYS 71 ILE 72 ILE 73 ALA 74 SER 75 CYS 76 SER 77 PHE 78 ALA 79 LYS 80 HIS 81 MET 82 LEU 83 GLU 84 LYS 85 GLU 86 ASP 87 SER 88 TYR 89 GLN 90 ASP 91 VAL 92 TYR 93 LEU 94 GLY 95 LEU 96 GLU 97 HIS 98 HIS 99 HIS 100 HIS 101 HIS 102 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 PDB 1R57 "Nmr Solution Structure Of A Gcn5-Like Putative N- Acetyltransferase From Staphylococcus Aureus. Northeast Structural Genomics C" 100.00 102 100.00 100.00 3.29e-66 PDB 2H5M "Nmr Solution Structure Of A Gcn5-Like Putative N-Acetyltransferase From Staphylococcus Aureus Complexed With Acetyl-Coa. Northe" 100.00 102 100.00 100.00 3.29e-66 DBJ BAB43612 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus N315]" 92.16 94 97.87 100.00 1.41e-58 DBJ BAB58683 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus Mu50]" 92.16 94 97.87 100.00 1.41e-58 DBJ BAF68691 "acetyltransferase, GNAT family protein [Staphylococcus aureus subsp. aureus str. Newman]" 92.16 97 100.00 100.00 5.62e-60 DBJ BAF79388 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus Mu3]" 92.16 94 97.87 100.00 1.41e-58 EMBL CBI50506 "acetyltransferase (GNAT) family protein [Staphylococcus aureus subsp. aureus TW20]" 92.16 94 100.00 100.00 4.66e-60 EMBL CBX35702 "acetyltransferase (GNAT) family protein [Staphylococcus aureus subsp. aureus ECT-R 2]" 92.16 94 97.87 100.00 1.41e-58 EMBL CCW22842 "acetyltransferase (GNAT) family protein [Staphylococcus aureus M1]" 92.16 94 100.00 100.00 4.66e-60 EMBL CDP41544 "acetyltransferase (GNAT) family protein [Staphylococcus aureus subsp. aureus]" 92.16 94 97.87 100.00 1.41e-58 EMBL CDP44508 "acetyltransferase (GNAT) family protein [Staphylococcus aureus subsp. aureus]" 92.16 94 97.87 100.00 1.41e-58 GB AAW37309 "acetyltransferase, GNAT family [Staphylococcus aureus subsp. aureus COL]" 92.16 94 100.00 100.00 4.66e-60 GB ABD21008 "acetyltransferase family protein [Staphylococcus aureus subsp. aureus USA300_FPR3757]" 92.16 94 100.00 100.00 4.66e-60 GB ABD31829 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus NCTC 8325]" 92.16 94 100.00 100.00 4.66e-60 GB ABQ50321 "acetyltransferase-like protein [Staphylococcus aureus subsp. aureus JH9]" 92.16 94 97.87 100.00 1.41e-58 GB ABR53419 "conserved hypothetical protein [Staphylococcus aureus subsp. aureus JH1]" 92.16 94 97.87 100.00 1.41e-58 REF NP_373045 "hypothetical protein SAV2521 [Staphylococcus aureus subsp. aureus Mu50]" 92.16 94 97.87 100.00 1.41e-58 REF NP_375633 "hypothetical protein SA2309 [Staphylococcus aureus subsp. aureus N315]" 92.16 94 97.87 100.00 1.41e-58 REF WP_000067113 "acetyltransferase [Staphylococcus aureus]" 92.16 94 97.87 100.00 1.41e-58 REF WP_000067115 "acetyltransferase [Staphylococcus aureus]" 92.16 94 100.00 100.00 4.66e-60 REF WP_000067116 "acetyltransferase [Staphylococcus aureus]" 92.16 94 97.87 100.00 1.41e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $MW2441 'S. aureus' 1280 Eubacteria Fungi Staphylococcus aureus MW2441 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $MW2441 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET21 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 $MW2441 1 mM '[U-13C; U-15N]' MES 20 mM . NaCl 100 mM . DTT 5 mM . CaCl2 5 mM . NaN3 0.02 'w/v %' . D2O 5 'v/v %' . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MW2441 0.4 mM '[U-5% C13; U-99% N15]' MES 20 mM . NaCl 100 mM . DTT 10 mM . CaCl2 5 mM . NaN3 0.02 'w/v %' . D2O 5 'v/v %' . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MW2441 1 mM '[U-13C; U-15N]' MES 20 mM . NaCl 100 mM . DTT 10 mM . CaCl2 5 mM . NaN3 0.02 'w/v %' . D2O 99 'v/v %' . stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 97 loop_ _Task 'data processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer INOVA _Model Varian _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _Sample_label . save_ save_13C-HSQC_(aliph)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-HSQC (aliph)' _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCCH-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_HCC-TOCSY-NNH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY-NNH _Sample_label . save_ save_CCC-TOCSY-NNH_9 _Saveframe_category NMR_applied_experiment _Experiment_name CCC-TOCSY-NNH _Sample_label . save_ save_HBCBCGCDHD-Aro_10 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD-Aro _Sample_label . save_ save_HBCBCGCDCEHE-Aro_11 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDCEHE-Aro _Sample_label . save_ save_13C-HSQC_(arom)_12 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-HSQC (arom)' _Sample_label . save_ save_13C-HSQC_(alpha)_13 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-HSQC (alpha)' _Sample_label . save_ save_HNHA_14 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name 15N-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-HSQC (aliph)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name HCC-TOCSY-NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_9 _Saveframe_category NMR_applied_experiment _Experiment_name CCC-TOCSY-NNH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_10 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDHD-Aro _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_11 _Saveframe_category NMR_applied_experiment _Experiment_name HBCBCGCDCEHE-Aro _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_12 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-HSQC (arom)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_13 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-HSQC (alpha)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_14 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.2 n/a temperature 293 1 K 'ionic strength' 0.12 0.02 mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name MW2441 _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 MET C C 177.5 0.2 1 2 . 2 SER H H 8.34 0.02 1 3 . 2 SER HA H 4.07 0.02 1 4 . 2 SER HB2 H 3.88 0.02 2 5 . 2 SER HB3 H 3.90 0.02 2 6 . 2 SER CA C 58.0 0.2 1 7 . 2 SER CB C 63.9 0.2 1 8 . 2 SER N N 116.3 0.2 1 9 . 3 ASN H H 8.60 0.02 1 10 . 3 ASN HA H 4.76 0.02 1 11 . 3 ASN HB2 H 2.78 0.02 2 12 . 3 ASN HB3 H 2.85 0.02 2 13 . 3 ASN HD21 H 7.01 0.02 2 14 . 3 ASN HD22 H 7.65 0.02 2 15 . 3 ASN C C 174.9 0.2 1 16 . 3 ASN CA C 53.4 0.2 1 17 . 3 ASN CB C 38.5 0.2 1 18 . 3 ASN CG C 176.8 0.2 1 19 . 3 ASN N N 121.1 0.2 1 20 . 3 ASN ND2 N 112.9 0.2 1 21 . 4 LEU H H 8.46 0.02 1 22 . 4 LEU HA H 4.35 0.02 1 23 . 4 LEU HB2 H 1.48 0.02 2 24 . 4 LEU HB3 H 1.59 0.02 2 25 . 4 LEU HG H 1.55 0.02 1 26 . 4 LEU HD1 H 0.87 0.02 1 27 . 4 LEU HD2 H 0.77 0.02 1 28 . 4 LEU C C 175.7 0.2 1 29 . 4 LEU CA C 54.2 0.2 1 30 . 4 LEU CB C 41.6 0.2 1 31 . 4 LEU CG C 26.7 0.2 1 32 . 4 LEU CD1 C 25.8 0.2 1 33 . 4 LEU CD2 C 23.4 0.2 1 34 . 4 LEU N N 122.9 0.2 1 35 . 5 GLU H H 7.97 0.02 1 36 . 5 GLU HA H 4.12 0.02 1 37 . 5 GLU HB2 H 1.88 0.02 2 38 . 5 GLU HB3 H 1.89 0.02 2 39 . 5 GLU HG2 H 2.06 0.02 2 40 . 5 GLU HG3 H 2.21 0.02 2 41 . 5 GLU C C 175.3 0.2 1 42 . 5 GLU CA C 56.2 0.2 1 43 . 5 GLU CB C 30.4 0.2 1 44 . 5 GLU CG C 36.0 0.2 1 45 . 5 GLU N N 121.4 0.2 1 46 . 6 ILE H H 8.37 0.02 1 47 . 6 ILE HA H 4.00 0.02 1 48 . 6 ILE HB H 1.68 0.02 1 49 . 6 ILE HG12 H 0.81 0.02 2 50 . 6 ILE HG13 H 1.61 0.02 2 51 . 6 ILE HG2 H 0.84 0.02 1 52 . 6 ILE HD1 H 0.70 0.02 1 53 . 6 ILE C C 175.9 0.2 1 54 . 6 ILE CA C 61.5 0.2 1 55 . 6 ILE CB C 37.6 0.2 1 56 . 6 ILE CG1 C 28.6 0.2 1 57 . 6 ILE CG2 C 18.7 0.2 1 58 . 6 ILE CD1 C 13.5 0.2 1 59 . 6 ILE N N 124.5 0.2 1 60 . 7 LYS H H 9.16 0.02 1 61 . 7 LYS HA H 4.43 0.02 1 62 . 7 LYS HB2 H 0.30 0.02 2 63 . 7 LYS HB3 H 1.31 0.02 2 64 . 7 LYS HG2 H 1.13 0.02 2 65 . 7 LYS HG3 H 1.16 0.02 2 66 . 7 LYS HD2 H 1.53 0.02 2 67 . 7 LYS HD3 H 1.58 0.02 2 68 . 7 LYS HE2 H 2.92 0.02 2 69 . 7 LYS HE3 H 2.94 0.02 2 70 . 7 LYS C C 174.2 0.2 1 71 . 7 LYS CA C 54.7 0.2 1 72 . 7 LYS CB C 35.0 0.2 1 73 . 7 LYS CG C 25.0 0.2 1 74 . 7 LYS CD C 29.3 0.2 1 75 . 7 LYS CE C 42.6 0.2 1 76 . 7 LYS N N 129.9 0.2 1 77 . 8 GLN H H 8.60 0.02 1 78 . 8 GLN HA H 4.25 0.02 1 79 . 8 GLN HB2 H 1.77 0.02 2 80 . 8 GLN HB3 H 1.94 0.02 2 81 . 8 GLN HG2 H 1.69 0.02 2 82 . 8 GLN HG3 H 2.21 0.02 2 83 . 8 GLN HE21 H 6.53 0.02 2 84 . 8 GLN HE22 H 7.13 0.02 2 85 . 8 GLN C C 176.5 0.2 1 86 . 8 GLN CA C 55.4 0.2 1 87 . 8 GLN CB C 30.0 0.2 1 88 . 8 GLN CG C 33.8 0.2 1 89 . 8 GLN CD C 180.0 0.2 1 90 . 8 GLN N N 120.5 0.2 1 91 . 8 GLN NE2 N 110.2 0.2 1 92 . 9 GLY H H 8.28 0.02 1 93 . 9 GLY HA2 H 3.26 0.02 2 94 . 9 GLY HA3 H 4.71 0.02 2 95 . 9 GLY C C 172.4 0.2 1 96 . 9 GLY CA C 43.6 0.2 1 97 . 9 GLY N N 115.4 0.2 1 98 . 10 GLU H H 9.14 0.02 1 99 . 10 GLU HA H 4.13 0.02 1 100 . 10 GLU HB2 H 1.87 0.02 2 101 . 10 GLU HB3 H 1.91 0.02 2 102 . 10 GLU HG2 H 2.11 0.02 2 103 . 10 GLU HG3 H 2.16 0.02 2 104 . 10 GLU C C 174.8 0.2 1 105 . 10 GLU CA C 57.1 0.2 1 106 . 10 GLU CB C 28.5 0.2 1 107 . 10 GLU CG C 35.8 0.2 1 108 . 10 GLU N N 123.4 0.2 1 109 . 11 ASN H H 8.86 0.02 1 110 . 11 ASN HA H 3.57 0.02 1 111 . 11 ASN HB2 H 2.65 0.02 2 112 . 11 ASN HB3 H 3.10 0.02 2 113 . 11 ASN HD21 H 6.87 0.02 2 114 . 11 ASN HD22 H 7.51 0.02 2 115 . 11 ASN C C 171.8 0.2 1 116 . 11 ASN CA C 53.8 0.2 1 117 . 11 ASN CB C 36.8 0.2 1 118 . 11 ASN CG C 178.6 0.2 1 119 . 11 ASN N N 125.1 0.2 1 120 . 11 ASN ND2 N 111.6 0.2 1 121 . 12 LYS H H 6.74 0.02 1 122 . 12 LYS HA H 5.28 0.02 1 123 . 12 LYS HB2 H 1.70 0.02 2 124 . 12 LYS HB3 H 1.78 0.02 2 125 . 12 LYS HG2 H 0.89 0.02 2 126 . 12 LYS HG3 H 1.05 0.02 2 127 . 12 LYS HD2 H 1.49 0.02 2 128 . 12 LYS HD3 H 1.51 0.02 2 129 . 12 LYS HE2 H 2.70 0.02 2 130 . 12 LYS HE3 H 2.72 0.02 2 131 . 12 LYS C C 175.0 0.2 1 132 . 12 LYS CA C 55.1 0.2 1 133 . 12 LYS CB C 35.4 0.2 1 134 . 12 LYS CG C 22.5 0.2 1 135 . 12 LYS CD C 29.3 0.2 1 136 . 12 LYS CE C 41.1 0.2 1 137 . 12 LYS N N 108.2 0.2 1 138 . 13 PHE H H 8.82 0.02 1 139 . 13 PHE HA H 5.44 0.02 1 140 . 13 PHE HB2 H 2.72 0.02 2 141 . 13 PHE HB3 H 2.80 0.02 2 142 . 13 PHE HD1 H 7.03 0.02 3 143 . 13 PHE HE1 H 7.02 0.02 . 144 . 13 PHE C C 174.4 0.2 1 145 . 13 PHE CA C 57.6 0.2 1 146 . 13 PHE CB C 41.6 0.2 1 147 . 13 PHE CD1 C 131.5 0.2 3 148 . 13 PHE CE1 C 130.5 0.2 . 149 . 13 PHE N N 119.5 0.2 1 150 . 14 TYR H H 9.57 0.02 1 151 . 14 TYR HA H 5.49 0.02 1 152 . 14 TYR HB2 H 2.73 0.02 2 153 . 14 TYR HB3 H 3.28 0.02 2 154 . 14 TYR HD1 H 6.49 0.02 3 155 . 14 TYR HE1 H 6.26 0.02 3 156 . 14 TYR C C 171.1 0.2 1 157 . 14 TYR CA C 56.7 0.2 1 158 . 14 TYR CB C 41.7 0.2 1 159 . 14 TYR CD1 C 132.6 0.2 3 160 . 14 TYR CE1 C 118.1 0.2 3 161 . 14 TYR N N 118.6 0.2 1 162 . 15 ILE H H 8.55 0.02 1 163 . 15 ILE HA H 4.41 0.02 1 164 . 15 ILE HB H 1.42 0.02 1 165 . 15 ILE HG12 H 0.96 0.02 2 166 . 15 ILE HG13 H 1.38 0.02 2 167 . 15 ILE HG2 H 0.91 0.02 1 168 . 15 ILE HD1 H 0.70 0.02 1 169 . 15 ILE C C 175.1 0.2 1 170 . 15 ILE CA C 59.8 0.2 1 171 . 15 ILE CB C 42.1 0.2 1 172 . 15 ILE CG1 C 28.0 0.2 1 173 . 15 ILE CG2 C 17.7 0.2 1 174 . 15 ILE CD1 C 14.5 0.2 1 175 . 15 ILE N N 118.4 0.2 1 176 . 16 GLY H H 9.29 0.02 1 177 . 16 GLY HA2 H 3.98 0.02 2 178 . 16 GLY HA3 H 4.80 0.02 2 179 . 16 GLY C C 172.4 0.2 1 180 . 16 GLY CA C 43.7 0.2 1 181 . 16 GLY N N 116.2 0.2 1 182 . 17 ASP H H 8.69 0.02 1 183 . 17 ASP HA H 4.53 0.02 1 184 . 17 ASP HB2 H 2.55 0.02 2 185 . 17 ASP HB3 H 2.75 0.02 2 186 . 17 ASP C C 176.2 0.2 1 187 . 17 ASP CA C 56.2 0.2 1 188 . 17 ASP CB C 41.5 0.2 1 189 . 17 ASP N N 118.5 0.2 1 190 . 18 ASP H H 8.06 0.02 1 191 . 18 ASP HA H 4.72 0.02 1 192 . 18 ASP HB2 H 2.60 0.02 2 193 . 18 ASP HB3 H 2.75 0.02 2 194 . 18 ASP C C 175.9 0.2 1 195 . 18 ASP CA C 52.5 0.2 1 196 . 18 ASP CB C 42.7 0.2 1 197 . 18 ASP N N 116.6 0.2 1 198 . 19 GLU H H 8.72 0.02 1 199 . 19 GLU HA H 2.62 0.02 1 200 . 19 GLU HB2 H 1.43 0.02 2 201 . 19 GLU HB3 H 1.54 0.02 2 202 . 19 GLU HG2 H 1.55 0.02 2 203 . 19 GLU HG3 H 1.74 0.02 2 204 . 19 GLU C C 176.2 0.2 1 205 . 19 GLU CA C 58.7 0.2 1 206 . 19 GLU CB C 29.7 0.2 1 207 . 19 GLU CG C 35.9 0.2 1 208 . 19 GLU N N 122.6 0.2 1 209 . 20 ASN H H 8.21 0.02 1 210 . 20 ASN HA H 4.57 0.02 1 211 . 20 ASN HB2 H 2.59 0.02 2 212 . 20 ASN HB3 H 2.75 0.02 2 213 . 20 ASN HD21 H 6.98 0.02 2 214 . 20 ASN HD22 H 7.75 0.02 2 215 . 20 ASN C C 174.6 0.2 1 216 . 20 ASN CA C 53.7 0.2 1 217 . 20 ASN CB C 38.9 0.2 1 218 . 20 ASN CG C 177.1 0.2 1 219 . 20 ASN N N 115.0 0.2 1 220 . 20 ASN ND2 N 114.7 0.2 1 221 . 21 ASN H H 7.59 0.02 1 222 . 21 ASN HA H 4.81 0.02 1 223 . 21 ASN HB2 H 2.34 0.02 2 224 . 21 ASN HB3 H 2.67 0.02 2 225 . 21 ASN HD21 H 6.80 0.02 2 226 . 21 ASN HD22 H 8.10 0.02 2 227 . 21 ASN C C 173.9 0.2 1 228 . 21 ASN CA C 52.1 0.2 1 229 . 21 ASN CB C 39.2 0.2 1 230 . 21 ASN CG C 178.1 0.2 1 231 . 21 ASN N N 121.3 0.2 1 232 . 21 ASN ND2 N 115.1 0.2 1 233 . 22 ALA H H 8.14 0.02 1 234 . 22 ALA HA H 4.34 0.02 1 235 . 22 ALA HB H 1.42 0.02 1 236 . 22 ALA C C 178.3 0.2 1 237 . 22 ALA CA C 53.2 0.2 1 238 . 22 ALA CB C 19.5 0.2 1 239 . 22 ALA N N 124.5 0.2 1 240 . 23 LEU H H 9.03 0.02 1 241 . 23 LEU HA H 4.31 0.02 1 242 . 23 LEU HB2 H 1.48 0.02 2 243 . 23 LEU HB3 H 1.53 0.02 2 244 . 23 LEU HG H 1.88 0.02 1 245 . 23 LEU HD1 H 0.95 0.02 1 246 . 23 LEU HD2 H 0.89 0.02 1 247 . 23 LEU C C 177.2 0.2 1 248 . 23 LEU CA C 56.0 0.2 1 249 . 23 LEU CB C 43.6 0.2 1 250 . 23 LEU CG C 27.4 0.2 1 251 . 23 LEU CD1 C 25.5 0.2 1 252 . 23 LEU CD2 C 22.7 0.2 1 253 . 23 LEU N N 122.0 0.2 1 254 . 24 ALA H H 7.87 0.02 1 255 . 24 ALA HA H 4.89 0.02 1 256 . 24 ALA HB H 1.45 0.02 1 257 . 24 ALA C C 175.2 0.2 1 258 . 24 ALA CA C 51.3 0.2 1 259 . 24 ALA CB C 23.5 0.2 1 260 . 24 ALA N N 118.2 0.2 1 261 . 25 GLU H H 9.43 0.02 1 262 . 25 GLU HA H 5.44 0.02 1 263 . 25 GLU HB2 H 1.85 0.02 2 264 . 25 GLU HB3 H 2.26 0.02 2 265 . 25 GLU HG2 H 2.02 0.02 2 266 . 25 GLU HG3 H 2.24 0.02 2 267 . 25 GLU C C 172.4 0.2 1 268 . 25 GLU CA C 55.7 0.2 1 269 . 25 GLU CB C 33.3 0.2 1 270 . 25 GLU CG C 33.8 0.2 1 271 . 25 GLU N N 117.1 0.2 1 272 . 26 ILE H H 9.21 0.02 1 273 . 26 ILE HA H 5.52 0.02 1 274 . 26 ILE HB H 1.67 0.02 1 275 . 26 ILE HG12 H 1.04 0.02 2 276 . 26 ILE HG13 H 2.27 0.02 2 277 . 26 ILE HG2 H 1.23 0.02 1 278 . 26 ILE HD1 H 0.85 0.02 1 279 . 26 ILE C C 173.4 0.2 1 280 . 26 ILE CA C 59.5 0.2 1 281 . 26 ILE CB C 42.7 0.2 1 282 . 26 ILE CG1 C 28.9 0.2 1 283 . 26 ILE CG2 C 18.5 0.2 1 284 . 26 ILE CD1 C 14.5 0.2 1 285 . 26 ILE N N 121.8 0.2 1 286 . 27 THR H H 9.21 0.02 1 287 . 27 THR HA H 5.14 0.02 1 288 . 27 THR HB H 4.55 0.02 1 289 . 27 THR HG2 H 1.13 0.02 1 290 . 27 THR C C 173.0 0.2 1 291 . 27 THR CA C 59.6 0.2 1 292 . 27 THR CB C 71 0.2 1 293 . 27 THR CG2 C 21.6 0.2 1 294 . 27 THR N N 117.1 0.2 1 295 . 28 TYR H H 7.77 0.02 1 296 . 28 TYR HA H 5.76 0.02 1 297 . 28 TYR HB2 H 2.62 0.02 2 298 . 28 TYR HB3 H 2.69 0.02 2 299 . 28 TYR HD1 H 6.41 0.02 3 300 . 28 TYR HE1 H 6.50 0.02 3 301 . 28 TYR C C 173.4 0.2 1 302 . 28 TYR CA C 55.1 0.2 1 303 . 28 TYR CB C 41.9 0.2 1 304 . 28 TYR CD1 C 133.2 0.2 3 305 . 28 TYR CE1 C 117.1 0.2 3 306 . 28 TYR N N 114.4 0.2 1 307 . 29 ARG H H 8.54 0.02 1 308 . 29 ARG HA H 4.85 0.02 1 309 . 29 ARG HB2 H 1.73 0.02 2 310 . 29 ARG HB3 H 1.90 0.02 2 311 . 29 ARG HG2 H 1.58 0.02 2 312 . 29 ARG HG3 H 1.66 0.02 2 313 . 29 ARG HD2 H 3.19 0.02 2 314 . 29 ARG HD3 H 3.21 0.02 2 315 . 29 ARG HE H 7.78 0.02 1 316 . 29 ARG C C 176.2 0.2 1 317 . 29 ARG CA C 53.4 0.2 1 318 . 29 ARG CB C 34.0 0.2 1 319 . 29 ARG CG C 27.0 0.2 1 320 . 29 ARG CD C 43.2 0.2 1 321 . 29 ARG CZ C 159.5 0.2 1 322 . 29 ARG N N 115.2 0.2 1 323 . 29 ARG NE N 85.8 0.2 1 324 . 30 PHE H H 9.39 0.02 1 325 . 30 PHE HA H 4.85 0.02 1 326 . 30 PHE HB2 H 3.01 0.02 2 327 . 30 PHE HB3 H 3.15 0.02 2 328 . 30 PHE HD1 H 7.56 0.02 3 329 . 30 PHE HE1 H 7.47 0.02 3 330 . 30 PHE HZ H 7.46 0.02 . 331 . 30 PHE C C 177.1 0.2 1 332 . 30 PHE CA C 59.8 0.2 1 333 . 30 PHE CB C 38.8 0.2 1 334 . 30 PHE CD1 C 132.1 0.2 1 335 . 30 PHE CE1 C 131.6 0.2 1 336 . 30 PHE CZ C 129.8 0.2 . 337 . 30 PHE N N 122.4 0.2 1 338 . 31 VAL H H 8.81 0.02 1 339 . 31 VAL HA H 4.33 0.02 1 340 . 31 VAL HB H 2.10 0.02 1 341 . 31 VAL HG1 H 0.88 0.02 1 342 . 31 VAL HG2 H 0.73 0.02 1 343 . 31 VAL C C 175.3 0.2 1 344 . 31 VAL CA C 62.2 0.2 1 345 . 31 VAL CB C 32.9 0.2 1 346 . 31 VAL CG1 C 21.9 0.2 1 347 . 31 VAL CG2 C 19.7 0.2 1 348 . 31 VAL N N 121.2 0.2 1 349 . 32 ASP H H 8.41 0.02 1 350 . 32 ASP HA H 4.62 0.02 1 351 . 32 ASP HB2 H 2.74 0.02 2 352 . 32 ASP HB3 H 2.87 0.02 2 353 . 32 ASP C C 175.8 0.2 1 354 . 32 ASP CA C 52.9 0.2 1 355 . 32 ASP CB C 42.2 0.2 1 356 . 32 ASP N N 119.1 0.2 1 357 . 33 ASN H H 9.23 0.02 1 358 . 33 ASN HA H 4.42 0.02 1 359 . 33 ASN HB2 H 2.73 0.02 2 360 . 33 ASN HB3 H 2.80 0.02 2 361 . 33 ASN HD21 H 6.96 0.02 2 362 . 33 ASN HD22 H 7.74 0.02 2 363 . 33 ASN C C 175.5 0.2 1 364 . 33 ASN CA C 56.1 0.2 1 365 . 33 ASN CB C 38.3 0.2 1 366 . 33 ASN CG C 176.6 0.2 1 367 . 33 ASN N N 116.8 0.2 1 368 . 33 ASN ND2 N 113.6 0.2 1 369 . 34 ASN H H 8.73 0.02 1 370 . 34 ASN HA H 4.95 0.02 1 371 . 34 ASN HB2 H 2.97 0.02 2 372 . 34 ASN HB3 H 3.17 0.02 2 373 . 34 ASN HD21 H 6.90 0.02 2 374 . 34 ASN HD22 H 7.67 0.02 2 375 . 34 ASN C C 173.8 0.2 1 376 . 34 ASN CA C 53.2 0.2 1 377 . 34 ASN CB C 39.1 0.2 1 378 . 34 ASN CG C 178.2 0.2 1 379 . 34 ASN N N 114.4 0.2 1 380 . 34 ASN ND2 N 112.4 0.2 1 381 . 35 GLU H H 7.64 0.02 1 382 . 35 GLU HA H 5.24 0.02 1 383 . 35 GLU HB2 H 1.69 0.02 2 384 . 35 GLU HB3 H 1.82 0.02 2 385 . 35 GLU HG2 H 1.87 0.02 2 386 . 35 GLU HG3 H 2.01 0.02 2 387 . 35 GLU C C 174.6 0.2 1 388 . 35 GLU CA C 55.2 0.2 1 389 . 35 GLU CB C 33.2 0.2 1 390 . 35 GLU CG C 35.1 0.2 1 391 . 35 GLU N N 119.8 0.2 1 392 . 36 ILE H H 8.84 0.02 1 393 . 36 ILE HA H 5.11 0.02 1 394 . 36 ILE HB H 1.33 0.02 1 395 . 36 ILE HG12 H 0.69 0.02 2 396 . 36 ILE HG13 H 1.36 0.02 2 397 . 36 ILE HG2 H -0.01 0.02 1 398 . 36 ILE HD1 H -0.02 0.02 1 399 . 36 ILE C C 172.8 0.2 1 400 . 36 ILE CA C 58.2 0.2 1 401 . 36 ILE CB C 41.7 0.2 1 402 . 36 ILE CG1 C 25.3 0.2 1 403 . 36 ILE CG2 C 17.9 0.2 1 404 . 36 ILE CD1 C 12.4 0.2 1 405 . 36 ILE N N 117.9 0.2 1 406 . 37 ASN H H 9.19 0.02 1 407 . 37 ASN HA H 5.47 0.02 1 408 . 37 ASN HB2 H 2.16 0.02 2 409 . 37 ASN HB3 H 2.58 0.02 2 410 . 37 ASN HD21 H 6.88 0.02 2 411 . 37 ASN HD22 H 7.06 0.02 2 412 . 37 ASN C C 176.2 0.2 1 413 . 37 ASN CA C 50.7 0.2 1 414 . 37 ASN CB C 42.0 0.2 1 415 . 37 ASN CG C 175.0 0.2 1 416 . 37 ASN N N 118.4 0.2 1 417 . 37 ASN ND2 N 111.3 0.2 1 418 . 38 ILE H H 8.86 0.02 1 419 . 38 ILE HA H 4.53 0.02 1 420 . 38 ILE HB H 1.74 0.02 1 421 . 38 ILE HG12 H 0.90 0.02 2 422 . 38 ILE HG13 H 1.71 0.02 2 423 . 38 ILE HG2 H 0.99 0.02 1 424 . 38 ILE HD1 H 0.74 0.02 1 425 . 38 ILE C C 174.5 0.2 1 426 . 38 ILE CA C 62.0 0.2 1 427 . 38 ILE CB C 38.5 0.2 1 428 . 38 ILE CG1 C 27.3 0.2 1 429 . 38 ILE CG2 C 17.2 0.2 1 430 . 38 ILE CD1 C 15.4 0.2 1 431 . 38 ILE N N 125.2 0.2 1 432 . 39 ASP H H 8.92 0.02 1 433 . 39 ASP HA H 4.79 0.02 1 434 . 39 ASP HB2 H 2.43 0.02 2 435 . 39 ASP HB3 H 2.65 0.02 2 436 . 39 ASP C C 177.5 0.2 1 437 . 39 ASP CA C 54.2 0.2 1 438 . 39 ASP CB C 41.7 0.2 1 439 . 39 ASP N N 128.9 0.2 1 440 . 40 HIS H H 7.60 0.02 1 441 . 40 HIS HA H 4.96 0.02 1 442 . 40 HIS HB2 H 3.23 0.02 2 443 . 40 HIS HB3 H 3.31 0.02 2 444 . 40 HIS HD2 H 7.02 0.02 1 445 . 40 HIS C C 171.2 0.2 1 446 . 40 HIS CA C 57.6 0.2 1 447 . 40 HIS CB C 30.7 0.2 1 448 . 40 HIS CD2 C 119.8 0.2 1 449 . 40 HIS N N 119.6 0.2 1 450 . 41 THR H H 7.69 0.02 1 451 . 41 THR HA H 4.74 0.02 1 452 . 41 THR HB H 3.78 0.02 1 453 . 41 THR HG2 H 0.90 0.02 1 454 . 41 THR C C 173.2 0.2 1 455 . 41 THR CA C 62.5 0.2 1 456 . 41 THR CB C 68.3 0.2 1 457 . 41 THR CG2 C 20.6 0.2 1 458 . 41 THR N N 126.6 0.2 1 459 . 42 GLY H H 9.23 0.02 1 460 . 42 GLY HA2 H 3.60 0.02 2 461 . 42 GLY HA3 H 4.45 0.02 2 462 . 42 GLY C C 171.4 0.2 1 463 . 42 GLY CA C 45.1 0.2 1 464 . 42 GLY N N 113.9 0.2 1 465 . 43 VAL H H 8.27 0.02 1 466 . 43 VAL HA H 4.16 0.02 1 467 . 43 VAL HB H 1.83 0.02 1 468 . 43 VAL HG1 H 0.89 0.02 1 469 . 43 VAL HG2 H 0.65 0.02 1 470 . 43 VAL C C 175.0 0.2 1 471 . 43 VAL CA C 61.6 0.2 1 472 . 43 VAL CB C 35.3 0.2 1 473 . 43 VAL CG1 C 21.4 0.2 1 474 . 43 VAL CG2 C 20.3 0.2 1 475 . 43 VAL N N 121.9 0.2 1 476 . 44 SER H H 8.19 0.02 1 477 . 44 SER HA H 4.37 0.02 1 478 . 44 SER HB2 H 4.02 0.02 2 479 . 44 SER HB3 H 4.26 0.02 2 480 . 44 SER C C 175.8 0.2 1 481 . 44 SER CA C 58.9 0.2 1 482 . 44 SER CB C 64.1 0.2 1 483 . 44 SER N N 121.9 0.2 1 484 . 45 ASP H H 8.99 0.02 1 485 . 45 ASP HA H 4.35 0.02 1 486 . 45 ASP HB2 H 2.64 0.02 2 487 . 45 ASP HB3 H 2.71 0.02 2 488 . 45 ASP C C 179.0 0.2 1 489 . 45 ASP CA C 57.5 0.2 1 490 . 45 ASP CB C 40.4 0.2 1 491 . 45 ASP N N 124.3 0.2 1 492 . 46 GLU H H 8.89 0.02 1 493 . 46 GLU HA H 4.12 0.02 1 494 . 46 GLU HB2 H 1.87 0.02 2 495 . 46 GLU HB3 H 2.00 0.02 2 496 . 46 GLU HG2 H 2.24 0.02 2 497 . 46 GLU HG3 H 2.28 0.02 2 498 . 46 GLU C C 177.4 0.2 1 499 . 46 GLU CA C 58.9 0.2 1 500 . 46 GLU CB C 29.5 0.2 1 501 . 46 GLU CG C 36.4 0.2 1 502 . 46 GLU N N 119.0 0.2 1 503 . 47 LEU H H 7.54 0.02 1 504 . 47 LEU HA H 4.51 0.02 1 505 . 47 LEU HB2 H 1.54 0.02 2 506 . 47 LEU HB3 H 1.67 0.02 2 507 . 47 LEU HG H 1.52 0.02 1 508 . 47 LEU HD1 H 0.86 0.02 1 509 . 47 LEU HD2 H 0.82 0.02 1 510 . 47 LEU C C 177.3 0.2 1 511 . 47 LEU CA C 54.1 0.2 1 512 . 47 LEU CB C 42.1 0.2 1 513 . 47 LEU CG C 27.4 0.2 1 514 . 47 LEU CD1 C 26.7 0.2 1 515 . 47 LEU CD2 C 23.3 0.2 1 516 . 47 LEU N N 117.9 0.2 1 517 . 48 GLY H H 7.94 0.02 1 518 . 48 GLY HA2 H 3.86 0.02 2 519 . 48 GLY HA3 H 3.96 0.02 2 520 . 48 GLY C C 175.3 0.2 1 521 . 48 GLY CA C 46.5 0.2 1 522 . 48 GLY N N 108.4 0.2 1 523 . 49 GLY H H 8.65 0.02 1 524 . 49 GLY HA2 H 3.91 0.02 2 525 . 49 GLY HA3 H 4.06 0.02 2 526 . 49 GLY C C 175.1 0.2 1 527 . 49 GLY CA C 46.4 0.2 1 528 . 49 GLY N N 110.1 0.2 1 529 . 50 GLN H H 8.13 0.02 1 530 . 50 GLN HA H 4.54 0.02 1 531 . 50 GLN HB2 H 1.85 0.02 2 532 . 50 GLN HB3 H 2.36 0.02 2 533 . 50 GLN HG2 H 2.20 0.02 2 534 . 50 GLN HG3 H 2.21 0.02 2 535 . 50 GLN HE21 H 6.78 0.02 2 536 . 50 GLN HE22 H 7.48 0.02 2 537 . 50 GLN C C 176.3 0.2 1 538 . 50 GLN CA C 55.6 0.2 1 539 . 50 GLN CB C 30.1 0.2 1 540 . 50 GLN CG C 34.1 0.2 1 541 . 50 GLN CD C 179.9 0.2 1 542 . 50 GLN N N 117.4 0.2 1 543 . 50 GLN NE2 N 111.5 0.2 1 544 . 51 GLY H H 8.75 0.02 1 545 . 51 GLY HA2 H 3.98 0.02 2 546 . 51 GLY HA3 H 4.08 0.02 2 547 . 51 GLY C C 176.6 0.2 1 548 . 51 GLY CA C 46.8 0.2 1 549 . 51 GLY N N 110.6 0.2 1 550 . 52 VAL H H 8.61 0.02 1 551 . 52 VAL HA H 3.48 0.02 1 552 . 52 VAL HB H 2.04 0.02 1 553 . 52 VAL HG1 H 0.78 0.02 1 554 . 52 VAL HG2 H 0.95 0.02 1 555 . 52 VAL C C 177.5 0.2 1 556 . 52 VAL CA C 66.3 0.2 1 557 . 52 VAL CB C 31.1 0.2 1 558 . 52 VAL CG1 C 22.6 0.2 1 559 . 52 VAL CG2 C 23.9 0.2 1 560 . 52 VAL N N 119.5 0.2 1 561 . 53 GLY H H 8.74 0.02 1 562 . 53 GLY HA2 H 3.34 0.02 2 563 . 53 GLY HA3 H 3.58 0.02 2 564 . 53 GLY C C 175.1 0.2 1 565 . 53 GLY CA C 47.6 0.2 1 566 . 53 GLY N N 109.2 0.2 1 567 . 54 LYS H H 7.87 0.02 1 568 . 54 LYS HA H 4.02 0.02 1 569 . 54 LYS HB2 H 1.87 0.02 2 570 . 54 LYS HB3 H 1.89 0.02 2 571 . 54 LYS HG2 H 1.44 0.02 2 572 . 54 LYS HG3 H 1.63 0.02 2 573 . 54 LYS HD2 H 1.70 0.02 2 574 . 54 LYS HD3 H 1.72 0.02 2 575 . 54 LYS HE2 H 2.97 0.02 2 576 . 54 LYS HE3 H 2.99 0.02 2 577 . 54 LYS C C 179.1 0.2 1 578 . 54 LYS CA C 59.8 0.2 1 579 . 54 LYS CB C 32.5 0.2 1 580 . 54 LYS CG C 25.8 0.2 1 581 . 54 LYS CD C 29.3 0.2 1 582 . 54 LYS CE C 42.0 0.2 1 583 . 54 LYS N N 119.7 0.2 1 584 . 55 LYS H H 7.50 0.02 1 585 . 55 LYS HA H 3.97 0.02 1 586 . 55 LYS HB2 H 1.86 0.02 2 587 . 55 LYS HB3 H 1.88 0.02 2 588 . 55 LYS HG2 H 1.42 0.02 2 589 . 55 LYS HG3 H 1.62 0.02 2 590 . 55 LYS HD2 H 1.73 0.02 2 591 . 55 LYS HD3 H 1.75 0.02 2 592 . 55 LYS HE2 H 3.00 0.02 2 593 . 55 LYS HE3 H 3.02 0.02 2 594 . 55 LYS C C 179.4 0.2 1 595 . 55 LYS CA C 59.7 0.2 1 596 . 55 LYS CB C 32.8 0.2 1 597 . 55 LYS CG C 25.7 0.2 1 598 . 55 LYS CD C 29.9 0.2 1 599 . 55 LYS CE C 41.7 0.2 1 600 . 55 LYS N N 120.4 0.2 1 601 . 56 LEU H H 8.36 0.02 1 602 . 56 LEU HA H 3.86 0.02 1 603 . 56 LEU HB2 H 1.30 0.02 2 604 . 56 LEU HB3 H 1.94 0.02 2 605 . 56 LEU HG H 1.64 0.02 1 606 . 56 LEU HD1 H 0.65 0.02 1 607 . 56 LEU HD2 H 0.70 0.02 1 608 . 56 LEU C C 177.7 0.2 1 609 . 56 LEU CA C 57.8 0.2 1 610 . 56 LEU CB C 41.0 0.2 1 611 . 56 LEU CG C 26.4 0.2 1 612 . 56 LEU CD1 C 26.8 0.2 1 613 . 56 LEU CD2 C 22.6 0.2 1 614 . 56 LEU N N 120.9 0.2 1 615 . 57 LEU H H 7.94 0.02 1 616 . 57 LEU HA H 3.88 0.02 1 617 . 57 LEU HB2 H 1.39 0.02 2 618 . 57 LEU HB3 H 1.92 0.02 2 619 . 57 LEU HG H 1.38 0.02 1 620 . 57 LEU HD1 H 0.66 0.02 1 621 . 57 LEU HD2 H 0.80 0.02 1 622 . 57 LEU C C 178.0 0.2 1 623 . 57 LEU CA C 57.6 0.2 1 624 . 57 LEU CB C 41.6 0.2 1 625 . 57 LEU CG C 26.8 0.2 1 626 . 57 LEU CD1 C 23.6 0.2 1 627 . 57 LEU CD2 C 26.8 0.2 1 628 . 57 LEU N N 118.6 0.2 1 629 . 58 LYS H H 7.87 0.02 1 630 . 58 LYS HA H 3.63 0.02 1 631 . 58 LYS HB2 H 1.80 0.02 2 632 . 58 LYS HB3 H 1.89 0.02 2 633 . 58 LYS HG2 H 1.40 0.02 2 634 . 58 LYS HG3 H 1.42 0.02 2 635 . 58 LYS HD2 H 1.69 0.02 2 636 . 58 LYS HD3 H 1.71 0.02 2 637 . 58 LYS HE2 H 2.98 0.02 2 638 . 58 LYS HE3 H 2.97 0.02 2 639 . 58 LYS C C 177.2 0.2 1 640 . 58 LYS CA C 59.5 0.2 1 641 . 58 LYS CB C 32.4 0.2 1 642 . 58 LYS CG C 24.7 0.2 1 643 . 58 LYS CD C 29.4 0.2 1 644 . 58 LYS CE C 42.2 0.2 1 645 . 58 LYS N N 118.8 0.2 1 646 . 59 ALA H H 7.22 0.02 1 647 . 59 ALA HA H 3.83 0.02 1 648 . 59 ALA HB H 0.87 0.02 1 649 . 59 ALA C C 180.2 0.2 1 650 . 59 ALA CA C 54.8 0.2 1 651 . 59 ALA CB C 16.9 0.2 1 652 . 59 ALA N N 119.6 0.2 1 653 . 60 VAL H H 7.27 0.02 1 654 . 60 VAL HA H 3.19 0.02 1 655 . 60 VAL HB H 2.02 0.02 1 656 . 60 VAL HG1 H 0.58 0.02 1 657 . 60 VAL HG2 H 0.99 0.02 1 658 . 60 VAL C C 177.2 0.2 1 659 . 60 VAL CA C 66.3 0.2 1 660 . 60 VAL CB C 31.3 0.2 1 661 . 60 VAL CG1 C 22.0 0.2 1 662 . 60 VAL CG2 C 24.7 0.2 1 663 . 60 VAL N N 118.6 0.2 1 664 . 61 VAL H H 8.26 0.02 1 665 . 61 VAL HA H 3.18 0.02 1 666 . 61 VAL HB H 1.77 0.02 1 667 . 61 VAL HG1 H 0.59 0.02 1 668 . 61 VAL HG2 H 0.02 0.02 1 669 . 61 VAL C C 178.0 0.2 1 670 . 61 VAL CA C 67.3 0.2 1 671 . 61 VAL CB C 31.0 0.2 1 672 . 61 VAL CG1 C 19.8 0.2 1 673 . 61 VAL CG2 C 21.3 0.2 1 674 . 61 VAL N N 121.9 0.2 1 675 . 62 GLU H H 8.56 0.02 1 676 . 62 GLU HA H 3.96 0.02 1 677 . 62 GLU HB2 H 1.92 0.02 2 678 . 62 GLU HB3 H 1.99 0.02 2 679 . 62 GLU HG2 H 2.27 0.02 2 680 . 62 GLU HG3 H 2.44 0.02 2 681 . 62 GLU C C 179.0 0.2 1 682 . 62 GLU CA C 59.6 0.2 1 683 . 62 GLU CB C 28.7 0.2 1 684 . 62 GLU CG C 36.6 0.2 1 685 . 62 GLU N N 118.1 0.2 1 686 . 63 HIS H H 7.83 0.02 1 687 . 63 HIS HA H 4.28 0.02 1 688 . 63 HIS HB2 H 3.21 0.02 2 689 . 63 HIS HB3 H 3.31 0.02 2 690 . 63 HIS HD2 H 6.39 0.02 1 691 . 63 HIS C C 178.2 0.2 1 692 . 63 HIS CA C 60 0.2 1 693 . 63 HIS CB C 30.6 0.2 1 694 . 63 HIS CD2 C 118.8 0.2 1 695 . 63 HIS N N 120.3 0.2 1 696 . 64 ALA H H 8.86 0.02 1 697 . 64 ALA HA H 3.75 0.02 1 698 . 64 ALA HB H 1.39 0.02 1 699 . 64 ALA C C 179.7 0.2 1 700 . 64 ALA CA C 55.3 0.2 1 701 . 64 ALA CB C 17.6 0.2 1 702 . 64 ALA N N 122.9 0.2 1 703 . 65 ARG H H 8.61 0.02 1 704 . 65 ARG HA H 3.96 0.02 1 705 . 65 ARG HB2 H 1.89 0.02 2 706 . 65 ARG HB3 H 1.90 0.02 2 707 . 65 ARG HG2 H 1.52 0.02 2 708 . 65 ARG HG3 H 1.80 0.02 2 709 . 65 ARG HD2 H 3.04 0.02 2 710 . 65 ARG HD3 H 3.06 0.02 2 711 . 65 ARG HE H 9.04 0.02 1 712 . 65 ARG C C 180.0 0.2 1 713 . 65 ARG CA C 59.8 0.2 1 714 . 65 ARG CB C 30.2 0.2 1 715 . 65 ARG CD C 43.4 0.2 1 716 . 65 ARG CZ C 159.9 0.2 1 717 . 65 ARG CG C 29.5 0.2 1 718 . 65 ARG N N 118.4 0.2 1 719 . 65 ARG NE N 86.7 0.2 1 720 . 66 GLU H H 8.07 0.02 1 721 . 66 GLU HA H 4.04 0.02 1 722 . 66 GLU HB2 H 1.98 0.02 2 723 . 66 GLU HB3 H 2.08 0.02 2 724 . 66 GLU HG2 H 2.26 0.02 2 725 . 66 GLU HG3 H 2.36 0.02 2 726 . 66 GLU C C 177.0 0.2 1 727 . 66 GLU CA C 58.4 0.2 1 728 . 66 GLU CB C 30.0 0.2 1 729 . 66 GLU CG C 36.1 0.2 1 730 . 66 GLU N N 118.0 0.2 1 731 . 67 ASN H H 7.33 0.02 1 732 . 67 ASN HA H 4.80 0.02 1 733 . 67 ASN HB2 H 2.04 0.02 2 734 . 67 ASN HB3 H 2.79 0.02 2 735 . 67 ASN HD21 H 6.92 0.02 2 736 . 67 ASN HD22 H 7.24 0.02 2 737 . 67 ASN C C 172.6 0.2 1 738 . 67 ASN CA C 53.4 0.2 1 739 . 67 ASN CB C 39.8 0.2 1 740 . 67 ASN CG C 177.6 0.2 1 741 . 67 ASN N N 113.2 0.2 1 742 . 67 ASN ND2 N 116.6 0.2 1 743 . 68 ASN H H 7.66 0.02 1 744 . 68 ASN HA H 4.47 0.02 1 745 . 68 ASN HB2 H 2.78 0.02 2 746 . 68 ASN HB3 H 3.05 0.02 2 747 . 68 ASN HD21 H 6.84 0.02 2 748 . 68 ASN HD22 H 7.58 0.02 2 749 . 68 ASN C C 174.1 0.2 1 750 . 68 ASN CA C 54.7 0.2 1 751 . 68 ASN CB C 37.0 0.2 1 752 . 68 ASN CG C 178.5 0.2 1 753 . 68 ASN N N 116.5 0.2 1 754 . 68 ASN ND2 N 112.8 0.2 1 755 . 69 LEU H H 8.80 0.02 1 756 . 69 LEU HA H 5.00 0.02 1 757 . 69 LEU HB2 H 1.22 0.02 2 758 . 69 LEU HB3 H 1.40 0.02 2 759 . 69 LEU HG H 1.43 0.02 1 760 . 69 LEU HD1 H 0.74 0.02 1 761 . 69 LEU HD2 H 0.95 0.02 1 762 . 69 LEU C C 176.5 0.2 1 763 . 69 LEU CA C 52.8 0.2 1 764 . 69 LEU CB C 44.0 0.2 1 765 . 69 LEU CG C 26.7 0.2 1 766 . 69 LEU CD1 C 24.7 0.2 1 767 . 69 LEU CD2 C 23.3 0.2 1 768 . 69 LEU N N 116.7 0.2 1 769 . 70 LYS H H 8.19 0.02 1 770 . 70 LYS HA H 5.02 0.02 1 771 . 70 LYS HB2 H 1.69 0.02 2 772 . 70 LYS HB3 H 1.79 0.02 2 773 . 70 LYS HG2 H 1.47 0.02 2 774 . 70 LYS HG3 H 1.49 0.02 2 775 . 70 LYS HD2 H 1.76 0.02 2 776 . 70 LYS HD3 H 1.78 0.02 2 777 . 70 LYS HE2 H 3.02 0.02 2 778 . 70 LYS HE3 H 3.04 0.02 2 779 . 70 LYS C C 175.6 0.2 1 780 . 70 LYS CA C 52.9 0.2 1 781 . 70 LYS CB C 35 0.2 1 782 . 70 LYS CG C 25.1 0.2 1 783 . 70 LYS CD C 28.6 0.2 1 784 . 70 LYS CE C 43.3 0.2 1 785 . 70 LYS N N 117.9 0.2 1 786 . 71 ILE H H 8.68 0.02 1 787 . 71 ILE HA H 4.89 0.02 1 788 . 71 ILE HB H 1.41 0.02 1 789 . 71 ILE HG12 H 0.55 0.02 2 790 . 71 ILE HG13 H 1.31 0.02 2 791 . 71 ILE HG2 H 0.78 0.02 1 792 . 71 ILE HD1 H 0.59 0.02 1 793 . 71 ILE C C 175.0 0.2 1 794 . 71 ILE CA C 61.0 0.2 1 795 . 71 ILE CB C 42.7 0.2 1 796 . 71 ILE CG1 C 27.0 0.2 1 797 . 71 ILE CG2 C 18.7 0.2 1 798 . 71 ILE CD1 C 15.4 0.2 1 799 . 71 ILE N N 118.1 0.2 1 800 . 72 ILE H H 9.09 0.02 1 801 . 72 ILE HA H 4.60 0.02 1 802 . 72 ILE HB H 1.83 0.02 1 803 . 72 ILE HG12 H 0.96 0.02 2 804 . 72 ILE HG13 H 1.52 0.02 2 805 . 72 ILE HG2 H 0.82 0.02 1 806 . 72 ILE HD1 H 0.73 0.02 1 807 . 72 ILE C C 174.1 0.2 1 808 . 72 ILE CA C 60.6 0.2 1 809 . 72 ILE CB C 42.2 0.2 1 810 . 72 ILE CG1 C 25.7 0.2 1 811 . 72 ILE CG2 C 18.5 0.2 1 812 . 72 ILE CD1 C 14.4 0.2 1 813 . 72 ILE N N 122.0 0.2 1 814 . 73 ALA H H 8.73 0.02 1 815 . 73 ALA HA H 5.13 0.02 1 816 . 73 ALA HB H 1.25 0.02 1 817 . 73 ALA C C 175.2 0.2 1 818 . 73 ALA CA C 52.3 0.2 1 819 . 73 ALA CB C 22.2 0.2 1 820 . 73 ALA N N 121.4 0.2 1 821 . 74 SER H H 8.52 0.02 1 822 . 74 SER HA H 4.48 0.02 1 823 . 74 SER HB2 H 3.91 0.02 2 824 . 74 SER HB3 H 4.07 0.02 2 825 . 74 SER C C 175.6 0.2 1 826 . 74 SER CA C 58.6 0.2 1 827 . 74 SER CB C 63.2 0.2 1 828 . 74 SER N N 118.5 0.2 1 829 . 75 CYS H H 7.77 0.02 1 830 . 75 CYS HA H 4.25 0.02 1 831 . 75 CYS HB2 H 2.64 0.02 2 832 . 75 CYS HB3 H 2.66 0.02 2 833 . 75 CYS C C 176.7 0.2 1 834 . 75 CYS CA C 60.5 0.2 1 835 . 75 CYS CB C 29.7 0.2 1 836 . 75 CYS N N 127.6 0.2 1 837 . 76 SER H H 8.95 0.02 1 838 . 76 SER HA H 4.04 0.02 1 839 . 76 SER HB2 H 3.96 0.02 2 840 . 76 SER HB3 H 3.99 0.02 2 841 . 76 SER C C 176.5 0.2 1 842 . 76 SER CA C 61.9 0.2 1 843 . 76 SER CB C 63.0 0.2 1 844 . 76 SER N N 126.3 0.2 1 845 . 77 PHE H H 9.17 0.02 1 846 . 77 PHE HA H 4.46 0.02 1 847 . 77 PHE HB2 H 3.14 0.02 2 848 . 77 PHE HB3 H 3.30 0.02 2 849 . 77 PHE HD1 H 7.28 0.02 3 850 . 77 PHE HE1 H 7.23 0.02 3 851 . 77 PHE HZ H 7.15 0.02 . 852 . 77 PHE C C 177.1 0.2 1 853 . 77 PHE CA C 60.4 0.2 1 854 . 77 PHE CB C 39.3 0.2 1 855 . 77 PHE CD1 C 132.1 0.2 3 856 . 77 PHE CE1 C 131.1 0.2 3 857 . 77 PHE CZ C 129.4 0.2 . 858 . 77 PHE N N 127.3 0.2 1 859 . 78 ALA H H 9.81 0.02 1 860 . 78 ALA HA H 3.59 0.02 1 861 . 78 ALA HB H 1.37 0.02 1 862 . 78 ALA C C 178.5 0.2 1 863 . 78 ALA CA C 55.1 0.2 1 864 . 78 ALA CB C 18.0 0.2 1 865 . 78 ALA N N 126.8 0.2 1 866 . 79 LYS H H 8.71 0.02 1 867 . 79 LYS HA H 3.58 0.02 1 868 . 79 LYS HB2 H 1.61 0.02 2 869 . 79 LYS HB3 H 1.90 0.02 2 870 . 79 LYS HG2 H 1.25 0.02 2 871 . 79 LYS HG3 H 1.27 0.02 2 872 . 79 LYS HD2 H 1.70 0.02 2 873 . 79 LYS HD3 H 1.72 0.02 2 874 . 79 LYS HE2 H 2.99 0.02 2 875 . 79 LYS HE3 H 3.01 0.02 2 876 . 79 LYS C C 177.1 0.2 1 877 . 79 LYS CA C 60.6 0.2 1 878 . 79 LYS CB C 32.9 0.2 1 879 . 79 LYS CG C 24.5 0.2 1 880 . 79 LYS CD C 29.6 0.2 1 881 . 79 LYS CE C 42.0 0.2 1 882 . 79 LYS N N 116.7 0.2 1 883 . 80 HIS H H 7.34 0.02 1 884 . 80 HIS HA H 4.29 0.02 1 885 . 80 HIS HB2 H 3.19 0.02 2 886 . 80 HIS HB3 H 3.25 0.02 2 887 . 80 HIS C C 177.3 0.2 1 888 . 80 HIS CA C 58.8 0.2 1 889 . 80 HIS CB C 29.0 0.2 1 890 . 80 HIS N N 114.5 0.2 1 891 . 81 MET H H 7.47 0.02 1 892 . 81 MET HA H 3.93 0.02 1 893 . 81 MET HB2 H 1.61 0.02 2 894 . 81 MET HB3 H 1.84 0.02 2 895 . 81 MET HG2 H 2.04 0.02 2 896 . 81 MET HG3 H 2.10 0.02 2 897 . 81 MET HE H 1.75 0.02 1 898 . 81 MET C C 178.8 0.2 1 899 . 81 MET CA C 58.1 0.2 1 900 . 81 MET CB C 33.5 0.2 1 901 . 81 MET CG C 32.1 0.2 1 902 . 81 MET CE C 17.1 0.2 1 903 . 81 MET N N 115.4 0.2 1 904 . 82 LEU H H 8.43 0.02 1 905 . 82 LEU HA H 3.69 0.02 1 906 . 82 LEU HB2 H -0.08 0.02 2 907 . 82 LEU HB3 H 1.17 0.02 2 908 . 82 LEU HG H 1.42 0.02 1 909 . 82 LEU HD1 H 0.44 0.02 1 910 . 82 LEU HD2 H 0.40 0.02 1 911 . 82 LEU C C 177.7 0.2 1 912 . 82 LEU CA C 58.1 0.2 1 913 . 82 LEU CB C 40.3 0.2 1 914 . 82 LEU CG C 27.0 0.2 1 915 . 82 LEU CD1 C 26.5 0.2 1 916 . 82 LEU CD2 C 23.2 0.2 1 917 . 82 LEU N N 119.6 0.2 1 918 . 83 GLU H H 7.70 0.02 1 919 . 83 GLU HA H 3.90 0.02 1 920 . 83 GLU HB2 H 1.96 0.02 2 921 . 83 GLU HB3 H 2.09 0.02 2 922 . 83 GLU HG2 H 2.43 0.02 2 923 . 83 GLU HG3 H 2.48 0.02 2 924 . 83 GLU C C 177.9 0.2 1 925 . 83 GLU CA C 58.1 0.2 1 926 . 83 GLU CB C 29.6 0.2 1 927 . 83 GLU CG C 36.9 0.2 1 928 . 83 GLU N N 113.9 0.2 1 929 . 84 LYS H H 7.10 0.02 1 930 . 84 LYS HA H 4.24 0.02 1 931 . 84 LYS HB2 H 1.72 0.02 2 932 . 84 LYS HB3 H 1.76 0.02 2 933 . 84 LYS HG2 H 1.30 0.02 2 934 . 84 LYS HG3 H 1.39 0.02 2 935 . 84 LYS HD2 H 1.50 0.02 2 936 . 84 LYS HD3 H 1.52 0.02 2 937 . 84 LYS HE2 H 2.89 0.02 2 938 . 84 LYS HE3 H 2.91 0.02 2 939 . 84 LYS C C 176.0 0.2 1 940 . 84 LYS CA C 56.1 0.2 1 941 . 84 LYS CB C 33.2 0.2 1 942 . 84 LYS CG C 24.3 0.2 1 943 . 84 LYS CD C 28.6 0.2 1 944 . 84 LYS CE C 41.8 0.2 1 945 . 84 LYS N N 115.4 0.2 1 946 . 85 GLU H H 7.06 0.02 1 947 . 85 GLU HA H 4.41 0.02 1 948 . 85 GLU HB2 H 1.56 0.02 2 949 . 85 GLU HB3 H 1.59 0.02 2 950 . 85 GLU HG2 H 1.34 0.02 2 951 . 85 GLU HG3 H 1.39 0.02 2 952 . 85 GLU C C 176.0 0.2 1 953 . 85 GLU CA C 54.2 0.2 1 954 . 85 GLU CB C 29.5 0.2 1 955 . 85 GLU CG C 34.7 0.2 1 956 . 85 GLU N N 120.0 0.2 1 957 . 86 ASP H H 8.85 0.02 1 958 . 86 ASP HA H 4.33 0.02 1 959 . 86 ASP HB2 H 2.59 0.02 2 960 . 86 ASP HB3 H 2.63 0.02 2 961 . 86 ASP C C 178.6 0.2 1 962 . 86 ASP CA C 57.1 0.2 1 963 . 86 ASP CB C 40.3 0.2 1 964 . 86 ASP N N 130.0 0.2 1 965 . 87 SER H H 8.55 0.02 1 966 . 87 SER HA H 4.26 0.02 1 967 . 87 SER HB2 H 3.79 0.02 2 968 . 87 SER HB3 H 3.88 0.02 2 969 . 87 SER C C 174.9 0.2 1 970 . 87 SER CA C 60.5 0.2 1 971 . 87 SER CB C 62.8 0.2 1 972 . 87 SER N N 113.3 0.2 1 973 . 88 TYR H H 7.40 0.02 1 974 . 88 TYR HA H 5.14 0.02 1 975 . 88 TYR HB2 H 3.07 0.02 2 976 . 88 TYR HB3 H 3.35 0.02 2 977 . 88 TYR HD1 H 6.91 0.02 3 978 . 88 TYR HE1 H 6.61 0.02 3 979 . 88 TYR C C 176.7 0.2 1 980 . 88 TYR CA C 54.1 0.2 1 981 . 88 TYR CB C 36.3 0.2 1 982 . 88 TYR CD1 C 131.7 0.2 3 983 . 88 TYR CE1 C 117.3 0.2 3 984 . 88 TYR N N 117.7 0.2 1 985 . 89 GLN H H 7.72 0.02 1 986 . 89 GLN HA H 4.29 0.02 1 987 . 89 GLN HB2 H 2.19 0.02 2 988 . 89 GLN HB3 H 2.37 0.02 2 989 . 89 GLN HG2 H 2.55 0.02 2 990 . 89 GLN HG3 H 2.71 0.02 2 991 . 89 GLN HE21 H 6.82 0.02 2 992 . 89 GLN HE22 H 7.54 0.02 2 993 . 89 GLN C C 175.3 0.2 1 994 . 89 GLN CA C 57.8 0.2 1 995 . 89 GLN CB C 28.1 0.2 1 996 . 89 GLN CG C 34.2 0.2 1 997 . 89 GLN CD C 179.9 0.2 1 998 . 89 GLN N N 117.1 0.2 1 999 . 89 GLN NE2 N 113.5 0.2 1 1000 . 90 ASP H H 9.21 0.02 1 1001 . 90 ASP HA H 4.35 0.02 1 1002 . 90 ASP HB2 H 2.60 0.02 2 1003 . 90 ASP HB3 H 2.78 0.02 2 1004 . 90 ASP C C 177.3 0.2 1 1005 . 90 ASP CA C 55.8 0.2 1 1006 . 90 ASP CB C 38.8 0.2 1 1007 . 90 ASP N N 117.0 0.2 1 1008 . 91 VAL H H 7.35 0.02 1 1009 . 91 VAL HA H 4.61 0.02 1 1010 . 91 VAL HB H 2.28 0.02 1 1011 . 91 VAL HG1 H 0.95 0.02 1 1012 . 91 VAL HG2 H 0.91 0.02 1 1013 . 91 VAL C C 174.2 0.2 1 1014 . 91 VAL CA C 61.0 0.2 1 1015 . 91 VAL CB C 34.0 0.2 1 1016 . 91 VAL CG1 C 22.3 0.2 1 1017 . 91 VAL CG2 C 19.9 0.2 1 1018 . 91 VAL N N 110.1 0.2 1 1019 . 92 TYR H H 7.97 0.02 1 1020 . 92 TYR HA H 5.10 0.02 1 1021 . 92 TYR HB2 H 2.73 0.02 2 1022 . 92 TYR HB3 H 2.89 0.02 2 1023 . 92 TYR HD1 H 7.09 0.02 3 1024 . 92 TYR HE1 H 6.72 0.02 3 1025 . 92 TYR C C 175.4 0.2 1 1026 . 92 TYR CA C 56.7 0.2 1 1027 . 92 TYR CB C 39.4 0.2 1 1028 . 92 TYR CD1 C 133.8 0.2 3 1029 . 92 TYR CE1 C 117.9 0.2 3 1030 . 92 TYR N N 122.1 0.2 1 1031 . 93 LEU H H 8.55 0.02 1 1032 . 93 LEU HA H 4.19 0.02 1 1033 . 93 LEU HB2 H 1.27 0.02 2 1034 . 93 LEU HB3 H 1.39 0.02 2 1035 . 93 LEU HG H 1.40 0.02 1 1036 . 93 LEU HD1 H 0.63 0.02 1 1037 . 93 LEU HD2 H 0.61 0.02 1 1038 . 93 LEU C C 176.8 0.2 1 1039 . 93 LEU CA C 54.3 0.2 1 1040 . 93 LEU CB C 42.2 0.2 1 1041 . 93 LEU CG C 26.6 0.2 1 1042 . 93 LEU CD1 C 25.0 0.2 1 1043 . 93 LEU CD2 C 22.9 0.2 1 1044 . 93 LEU N N 129.0 0.2 1 1045 . 94 GLY H H 6.30 0.02 1 1046 . 94 GLY HA2 H 3.59 0.02 2 1047 . 94 GLY HA3 H 3.67 0.02 2 1048 . 94 GLY C C 173.8 0.2 1 1049 . 94 GLY CA C 45.9 0.2 1 1050 . 94 GLY N N 105.1 0.2 1 1051 . 95 LEU H H 8.08 0.02 1 1052 . 95 LEU HA H 4.25 0.02 1 1053 . 95 LEU HB2 H 1.53 0.02 2 1054 . 95 LEU HB3 H 1.60 0.02 2 1055 . 95 LEU HG H 1.60 0.02 1 1056 . 95 LEU HD1 H 0.91 0.02 1 1057 . 95 LEU HD2 H 0.85 0.02 1 1058 . 95 LEU C C 177.6 0.2 1 1059 . 95 LEU CA C 55.5 0.2 1 1060 . 95 LEU CB C 42.5 0.2 1 1061 . 95 LEU CG C 27.0 0.2 1 1062 . 95 LEU CD1 C 25.0 0.2 1 1063 . 95 LEU CD2 C 23.5 0.2 1 1064 . 95 LEU N N 120.9 0.2 1 1065 . 96 GLU H H 8.42 0.02 1 1066 . 96 GLU HA H 4.13 0.02 1 1067 . 96 GLU HB2 H 1.86 0.02 2 1068 . 96 GLU HB3 H 1.90 0.02 2 1069 . 96 GLU C C 176.3 0.2 1 1070 . 96 GLU CA C 56.9 0.2 1 1071 . 96 GLU CB C 29.8 0.2 1 1072 . 96 GLU CG C 36.1 0.2 1 1073 . 96 GLU N N 120.2 0.2 1 1074 . 97 HIS H H 8.23 0.02 1 1075 . 97 HIS CA C 56.1 0.2 1 1076 . 97 HIS CB C 29.9 0.2 1 1077 . 97 HIS N N 118.9 0.2 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details 'coupling constants were determined with the HNHA experiment' loop_ _Experiment_label HNHA stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name MW2441 _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 4 LEU H 4 LEU HA 7.4 . . 1.5 2 3JHNHA 5 GLU H 5 GLU HA 5.2 . . 1.5 3 3JHNHA 6 ILE H 6 ILE HA 5.8 . . 1.5 4 3JHNHA 7 LYS H 7 LYS HA 8.1 . . 1.5 5 3JHNHA 8 GLN H 8 GLN HA 6.8 . . 1.5 6 3JHNHA 10 GLU H 10 GLU HA 4.8 . . 1.5 7 3JHNHA 12 LYS H 12 LYS HA 5.8 . . 1.5 8 3JHNHA 14 TYR H 14 TYR HA 5.9 . . 1.5 9 3JHNHA 17 ASP H 17 ASP HA 4.9 . . 1.5 10 3JHNHA 18 ASP H 18 ASP HA 6.5 . . 1.5 11 3JHNHA 19 GLU H 19 GLU HA 3.2 . . 1.5 12 3JHNHA 20 ASN H 20 ASN HA 7.2 . . 1.5 13 3JHNHA 21 ASN H 21 ASN HA 6.4 . . 1.5 14 3JHNHA 22 ALA H 22 ALA HA 4.3 . . 1.5 15 3JHNHA 23 LEU H 23 LEU HA 6.9 . . 1.5 16 3JHNHA 24 ALA H 24 ALA HA 4.4 . . 1.5 17 3JHNHA 25 GLU H 25 GLU HA 5.6 . . 1.5 18 3JHNHA 26 ILE H 26 ILE HA 7.1 . . 1.5 19 3JHNHA 29 ARG H 29 ARG HA 7.6 . . 1.5 20 3JHNHA 30 PHE H 30 PHE HA 5.6 . . 1.5 21 3JHNHA 31 VAL H 31 VAL HA 9.4 . . 1.5 22 3JHNHA 34 ASN H 34 ASN HA 7.6 . . 1.5 23 3JHNHA 35 GLU H 35 GLU HA 7.0 . . 1.5 24 3JHNHA 36 ILE H 36 ILE HA 8.1 . . 1.5 25 3JHNHA 37 ASN H 37 ASN HA 7.2 . . 1.5 26 3JHNHA 39 ASP H 39 ASP HA 7.3 . . 1.5 27 3JHNHA 41 THR H 41 THR HA 7.0 . . 1.5 28 3JHNHA 44 SER H 44 SER HA 3.9 . . 1.5 29 3JHNHA 45 ASP H 45 ASP HA 3.2 . . 1.5 30 3JHNHA 46 GLU H 46 GLU HA 4.1 . . 1.5 31 3JHNHA 47 LEU H 47 LEU HA 7.7 . . 1.5 32 3JHNHA 50 GLN H 50 GLN HA 7.8 . . 1.5 33 3JHNHA 55 LYS H 55 LYS HA 4.9 . . 1.5 34 3JHNHA 56 LEU H 56 LEU HA 3.9 . . 1.5 35 3JHNHA 58 LYS H 58 LYS HA 3.4 . . 1.5 36 3JHNHA 60 VAL H 60 VAL HA 4.4 . . 1.5 37 3JHNHA 62 GLU H 62 GLU HA 4.3 . . 1.5 38 3JHNHA 63 HIS H 63 HIS HA 4.1 . . 1.5 39 3JHNHA 64 ALA H 64 ALA HA 4.1 . . 1.5 40 3JHNHA 65 ARG H 65 ARG HA 3.9 . . 1.5 41 3JHNHA 66 GLU H 66 GLU HA 4.4 . . 1.5 42 3JHNHA 67 ASN H 67 ASN HA 7.8 . . 1.5 43 3JHNHA 68 ASN H 68 ASN HA 6.4 . . 1.5 44 3JHNHA 69 LEU H 69 LEU HA 7.4 . . 1.5 45 3JHNHA 70 LYS H 70 LYS HA 9.0 . . 1.5 46 3JHNHA 71 ILE H 71 ILE HA 7.8 . . 1.5 47 3JHNHA 72 ILE H 72 ILE HA 7.5 . . 1.5 48 3JHNHA 73 ALA H 73 ALA HA 6.3 . . 1.5 49 3JHNHA 75 CYS H 75 CYS HA 4.1 . . 1.5 50 3JHNHA 76 SER H 76 SER HA 3.9 . . 1.5 51 3JHNHA 78 ALA H 78 ALA HA 5.9 . . 1.5 52 3JHNHA 79 LYS H 79 LYS HA 3.4 . . 1.5 53 3JHNHA 80 HIS H 80 HIS HA 4.1 . . 1.5 54 3JHNHA 81 MET H 81 MET HA 5.1 . . 1.5 55 3JHNHA 84 LYS H 84 LYS HA 7.2 . . 1.5 56 3JHNHA 85 GLU H 85 GLU HA 8.0 . . 1.5 57 3JHNHA 86 ASP H 86 ASP HA 3.4 . . 1.5 58 3JHNHA 87 SER H 87 SER HA 4.8 . . 1.5 59 3JHNHA 88 TYR H 88 TYR HA 7.1 . . 1.5 60 3JHNHA 89 GLN H 89 GLN HA 3.9 . . 1.5 61 3JHNHA 91 VAL H 91 VAL HA 9.0 . . 1.5 62 3JHNHA 92 TYR H 92 TYR HA 6.5 . . 1.5 63 3JHNHA 93 LEU H 93 LEU HA 7.4 . . 1.5 64 3JHNHA 95 LEU H 95 LEU HA 6.5 . . 1.5 65 3JHNHA 96 GLU H 96 GLU HA 5.3 . . 1.5 stop_ save_