data_15846 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution Structure of Membrane associated protein from Bacillus cereus: Northeast Structural Genomics Consortium Target: BcR97A ; _BMRB_accession_number 15846 _BMRB_flat_file_name bmr15846.str _Entry_type original _Submission_date 2008-06-30 _Accession_date 2008-06-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'CASP Target.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Swapna 'G. V. T.' . . 2 Wang Dongyan . . 3 Owens Leah . . 4 Xiao Rong . . 5 Liu Jinfeng . . 6 Baran Michael C. . 7 Everett John . . 8 Acton Thomas B. . 9 Rost Burkhard . . 10 Montelione Gaetano T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 642 "13C chemical shifts" 461 "15N chemical shifts" 108 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-06-09 update BMRB 'added time domain data' 2008-08-25 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR solution Structure of Membrane associated protein from Bacillus cereus: Northeast Structural Genomics Consortium Target: BcR97A' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Swapna 'G. V. T.' . . 2 Wang Dongyan C. . 3 Owens Leah . . 4 Xiao Rong . . 5 Liu Jinfeng . . 6 Baran Michael C. . 7 Everett John . . 8 Acton Thomas B. . 9 Rost Burkhard . . 10 Montelione Gaetano T. . stop_ _Journal_abbreviation 'Not known' _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 'Bacillus cereus' BcR97A 'Membrane associated protein' NESG 'NMR solution structure' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Q812L6 PROTEIN' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $BcR97A 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_BcR97A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BcR97A _Molecular_mass 12458.204 _Mol_thiol_state 'not present' loop_ _Biological_function 'unknown function' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 105 _Mol_residue_sequence ; MDLNRMGKDEYYVQITVDGK EVHSKADNGQKYKDYEYKLT GFDKDGKEKELEFTAQKNLR KEAFLRVYHSDKKGVSAWEE VKKDELPAKVKEKLGVKLEH HHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 LEU 4 ASN 5 ARG 6 MET 7 GLY 8 LYS 9 ASP 10 GLU 11 TYR 12 TYR 13 VAL 14 GLN 15 ILE 16 THR 17 VAL 18 ASP 19 GLY 20 LYS 21 GLU 22 VAL 23 HIS 24 SER 25 LYS 26 ALA 27 ASP 28 ASN 29 GLY 30 GLN 31 LYS 32 TYR 33 LYS 34 ASP 35 TYR 36 GLU 37 TYR 38 LYS 39 LEU 40 THR 41 GLY 42 PHE 43 ASP 44 LYS 45 ASP 46 GLY 47 LYS 48 GLU 49 LYS 50 GLU 51 LEU 52 GLU 53 PHE 54 THR 55 ALA 56 GLN 57 LYS 58 ASN 59 LEU 60 ARG 61 LYS 62 GLU 63 ALA 64 PHE 65 LEU 66 ARG 67 VAL 68 TYR 69 HIS 70 SER 71 ASP 72 LYS 73 LYS 74 GLY 75 VAL 76 SER 77 ALA 78 TRP 79 GLU 80 GLU 81 VAL 82 LYS 83 LYS 84 ASP 85 GLU 86 LEU 87 PRO 88 ALA 89 LYS 90 VAL 91 LYS 92 GLU 93 LYS 94 LEU 95 GLY 96 VAL 97 LYS 98 LEU 99 GLU 100 HIS 101 HIS 102 HIS 103 HIS 104 HIS 105 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-22 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 2K5Q "Nmr Solution Structure Of Membrane Associated Protein From Bacillus Cereus: Northeast Structural Genomics Consortium Target: Bc" 100.00 105 100.00 100.00 1.82e-67 DBJ BAR81466 "putative lipoprotein [Bacillus thuringiensis serovar tolworthi]" 92.38 117 97.94 98.97 7.97e-60 EMBL CEX43735 "Uncharacterized protein conserved in bacteria [Streptococcus pneumoniae]" 56.19 59 98.31 100.00 3.58e-31 EMBL CEY25430 "Uncharacterized protein conserved in bacteria [Streptococcus pneumoniae]" 92.38 117 97.94 98.97 7.97e-60 EMBL CGF85445 "Uncharacterized protein conserved in bacteria [Streptococcus pneumoniae]" 92.38 117 97.94 98.97 7.97e-60 EMBL CJA11551 "Uncharacterized protein conserved in bacteria [Streptococcus pneumoniae]" 92.38 117 97.94 98.97 7.97e-60 EMBL CJA65307 "Uncharacterized protein conserved in bacteria [Streptococcus pneumoniae]" 92.38 117 97.94 98.97 7.97e-60 GB AAP11805 "hypothetical Membrane Associated Protein [Bacillus cereus ATCC 14579]" 92.38 117 98.97 98.97 3.88e-60 GB ADH09356 "hypothetical protein BMB171_C4548 [Bacillus thuringiensis BMB171]" 92.38 117 97.94 98.97 7.97e-60 GB AEA18648 "hypothetical protein CT43_CH4991 [Bacillus thuringiensis serovar chinensis CT-43]" 92.38 117 97.94 98.97 7.97e-60 GB AFV20811 "hypothetical protein BTB_c51580 [Bacillus thuringiensis Bt407]" 92.38 117 97.94 98.97 7.97e-60 GB AGG03783 "hypothetical protein H175_ch5073 [Bacillus thuringiensis serovar thuringiensis str. IS5056]" 92.38 117 97.94 98.97 7.97e-60 REF NP_834604 "hypothetical protein BC4932 [Bacillus cereus ATCC 14579]" 92.38 117 98.97 98.97 3.88e-60 REF WP_000833148 "MULTISPECIES: membrane protein [Bacillus cereus group]" 92.38 117 97.94 98.97 7.97e-60 REF WP_000833150 "membrane protein [Bacillus cereus]" 92.38 117 96.91 97.94 5.36e-59 REF WP_000833151 "membrane protein [Bacillus cereus]" 92.38 117 97.94 98.97 1.36e-59 REF WP_000833152 "MULTISPECIES: membrane protein [Bacillus cereus group]" 92.38 117 98.97 98.97 3.88e-60 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 $BcR97A 'Bacillus cereus' 1396 Bacteria . Bacillus cereus BC_4932 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 $BcR97A 'recombinant technology' . Escherichia coli BL21(DE3)+MAGIC Vector 'pET 21-23C' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.25mM BcR97A, 10mM DTT, 50uM DSS, 10% D2O, 0.02% NaN3, 5mM CaCl2, 100mM NaCl, 20mM MES, protease inhibitors added.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BcR97A 1.25 mM '[U-100% 13C; U-100% 15N]' DTT 10 mM 'natural abundance' DSS 50 uM 'natural abundance' NaN3 0.02 % 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 100 uM 'natural abundance' MES 20 mM 'natural abundance' D2O 10 % [U-2H] H2O 90 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.77mM BcR97A, 10mM DTT, 50uM DSS, 10% D2O, 0.02% NaN3, 5mM CaCl2, 100mM NaCl, 20mM MES, protease inhibitors added.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BcR97A 0.77 mM '[U-10% 13C; U-100% 15N]' DTT 10 mM 'natural abundance' DSS 50 uM 'natural abundance' NaN3 0.02 % 'natural abundance' CaCl2 5 mM 'natural abundance' NaCl 100 uM 'natural abundance' MES 20 mM 'natural abundance' D2O 10 % [U-2H] H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'Automated Backbone assignments' save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version 2.2.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details 'Automated NOESY assignments' save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 2.0.6 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'geometry optimization' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'Equipped with a chilli probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'TXI probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_13C-edited_NOESY_(arom)_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited_NOESY (arom)' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_13C-edited_NOESY_(alpih)_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited_NOESY (alpih)' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_(NH2_only)_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (NH2 only)' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited_NOESY (arom)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited_NOESY (alpih)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC (NH2 only)' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 105 . mM pH 6.5 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'Internal DSS was used to reference the proton spectrum' 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 C 13 'methyl protons' ppm 0.0 external indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 external indirect . . . 0.101329118 $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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $AutoAssign stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ASP HA H 4.67 . 1 2 2 2 ASP HB2 H 2.53 . 2 3 2 2 ASP HB3 H 2.73 . 2 4 2 2 ASP C C 176.48 . 1 5 2 2 ASP CA C 53.4 . 1 6 2 2 ASP CB C 41.17 . 1 7 3 3 LEU H H 8.65 . 1 8 3 3 LEU HA H 4.116 . 1 9 3 3 LEU HB2 H 1.55 . 2 10 3 3 LEU HB3 H 1.64 . 2 11 3 3 LEU HD1 H 0.88 . 1 12 3 3 LEU HD2 H 0.82 . 1 13 3 3 LEU HG H 1.64 . 1 14 3 3 LEU C C 177.88 . 1 15 3 3 LEU CA C 56.39 . 1 16 3 3 LEU CB C 41.66 . 1 17 3 3 LEU CD1 C 24.98 . 1 18 3 3 LEU CD2 C 23.23 . 1 19 3 3 LEU CG C 27.08 . 1 20 3 3 LEU N N 125.30 . 1 21 4 4 ASN H H 8.37 . 1 22 4 4 ASN HA H 4.49 . 1 23 4 4 ASN HB2 H 2.79 . 2 24 4 4 ASN HB3 H 2.70 . 2 25 4 4 ASN HD21 H 6.95 . 2 26 4 4 ASN HD22 H 7.776 . 2 27 4 4 ASN C C 175.05 . 1 28 4 4 ASN CA C 54.32 . 1 29 4 4 ASN CB C 38.24 . 1 30 4 4 ASN N N 116.55 . 1 31 4 4 ASN ND2 N 113.4 . 1 32 5 5 ARG H H 7.645 . 1 33 5 5 ARG HA H 3.92 . 1 34 5 5 ARG HB2 H 1.58 . 2 35 5 5 ARG HB3 H 1.32 . 2 36 5 5 ARG HD2 H 2.79 . 2 37 5 5 ARG HD3 H 2.93 . 2 38 5 5 ARG HE H 7.243 . 1 39 5 5 ARG HG2 H 1.16 . 2 40 5 5 ARG HG3 H 0.27 . 2 41 5 5 ARG C C 176.03 . 1 42 5 5 ARG CA C 56.18 . 1 43 5 5 ARG CB C 31.57 . 1 44 5 5 ARG CD C 43.02 . 2 45 5 5 ARG CG C 27.04 . 1 46 5 5 ARG N N 118.59 . 1 47 5 5 ARG NE N 84.87 . 1 48 6 6 MET H H 7.809 . 1 49 6 6 MET HA H 4.355 . 1 50 6 6 MET HB2 H 1.95 . 2 51 6 6 MET HB3 H 2.03 . 2 52 6 6 MET HG2 H 2.48 . 2 53 6 6 MET HG3 H 2.56 . 2 54 6 6 MET C C 176.94 . 1 55 6 6 MET CA C 56.29 . 1 56 6 6 MET CB C 33.02 . 1 57 6 6 MET CG C 31.83 . 1 58 6 6 MET N N 120.18 . 1 59 7 7 GLY H H 8.906 . 1 60 7 7 GLY HA2 H 3.87 . 2 61 7 7 GLY HA3 H 3.95 . 2 62 7 7 GLY C C 174.28 . 1 63 7 7 GLY CA C 46.11 . 1 64 7 7 GLY N N 112.66 . 1 65 8 8 LYS H H 7.819 . 1 66 8 8 LYS HA H 4.55 . 1 67 8 8 LYS HB2 H 1.92 . 2 68 8 8 LYS HB3 H 1.98 . 2 69 8 8 LYS HD2 H 1.47 . 2 70 8 8 LYS HD3 H 1.47 . 2 71 8 8 LYS HE2 H 2.88 . 2 72 8 8 LYS HE3 H 2.88 . 2 73 8 8 LYS HG2 H 1.374 . 2 74 8 8 LYS HG3 H 1.374 . 2 75 8 8 LYS C C 176.06 . 1 76 8 8 LYS CA C 54.444 . 1 77 8 8 LYS CB C 33.76 . 1 78 8 8 LYS CD C 28.45 . 1 79 8 8 LYS CE C 42.2 . 1 80 8 8 LYS CG C 24.47 . 1 81 8 8 LYS N N 119.13 . 1 82 9 9 ASP H H 8.79 . 1 83 9 9 ASP HA H 4.73 . 1 84 9 9 ASP HB2 H 2.62 . 2 85 9 9 ASP HB3 H 2.89 . 2 86 9 9 ASP C C 174.53 . 1 87 9 9 ASP CA C 54.56 . 1 88 9 9 ASP CB C 42.53 . 1 89 9 9 ASP N N 121.55 . 1 90 10 10 GLU H H 7.95 . 1 91 10 10 GLU HA H 4.57 . 1 92 10 10 GLU HB2 H 1.16 . 2 93 10 10 GLU HB3 H 1.64 . 2 94 10 10 GLU HG2 H 2.04 . 2 95 10 10 GLU HG3 H 1.61 . 2 96 10 10 GLU C C 174.08 . 1 97 10 10 GLU CA C 54.64 . 1 98 10 10 GLU CB C 31.380 . 1 99 10 10 GLU CG C 35.9 . 1 100 10 10 GLU N N 119.64 . 1 101 11 11 TYR H H 8.767 . 1 102 11 11 TYR HA H 4.555 . 1 103 11 11 TYR HB2 H 2.22 . 2 104 11 11 TYR HB3 H 2.46 . 2 105 11 11 TYR HD1 H 6.61 . 2 106 11 11 TYR HD2 H 6.61 . 2 107 11 11 TYR HE1 H 6.60 . 2 108 11 11 TYR HE2 H 6.60 . 2 109 11 11 TYR C C 173.48 . 1 110 11 11 TYR CA C 56.36 . 1 111 11 11 TYR CB C 43.86 . 1 112 11 11 TYR CD1 C 132.0 . 2 113 11 11 TYR CD2 C 132.0 . 2 114 11 11 TYR CE1 C 117.2 . 2 115 11 11 TYR CE2 C 117.2 . 2 116 11 11 TYR N N 120.96 . 1 117 12 12 TYR H H 9.29 . 1 118 12 12 TYR HA H 5.73 . 1 119 12 12 TYR HB2 H 2.68 . 2 120 12 12 TYR HB3 H 2.98 . 2 121 12 12 TYR HD1 H 7.16 . 2 122 12 12 TYR HD2 H 7.16 . 2 123 12 12 TYR HE1 H 6.62 . 2 124 12 12 TYR HE2 H 6.62 . 2 125 12 12 TYR C C 175.70 . 1 126 12 12 TYR CA C 56.68 . 1 127 12 12 TYR CB C 42.18 . 1 128 12 12 TYR CD1 C 133.7 . 2 129 12 12 TYR CD2 C 133.7 . 2 130 12 12 TYR CE1 C 116.1 . 2 131 12 12 TYR CE2 C 116.1 . 2 132 12 12 TYR N N 118.88 . 1 133 13 13 VAL H H 8.67 . 1 134 13 13 VAL HA H 5.05 . 1 135 13 13 VAL HB H 2.05 . 1 136 13 13 VAL HG1 H 0.66 . 1 137 13 13 VAL HG2 H 0.58 . 1 138 13 13 VAL C C 174.82 . 1 139 13 13 VAL CA C 58.13 . 1 140 13 13 VAL CB C 35.89 . 1 141 13 13 VAL CG1 C 22.37 . 1 142 13 13 VAL CG2 C 20.4 . 1 143 13 13 VAL N N 112.28 . 1 144 14 14 GLN H H 8.760 . 1 145 14 14 GLN HA H 5.09 . 1 146 14 14 GLN HB2 H 1.64 . 2 147 14 14 GLN HB3 H 2.02 . 2 148 14 14 GLN HE21 H 6.746 . 2 149 14 14 GLN HE22 H 6.746 . 2 150 14 14 GLN HG2 H 1.50 . 2 151 14 14 GLN HG3 H 1.20 . 2 152 14 14 GLN C C 175.00 . 1 153 14 14 GLN CA C 53.52 . 1 154 14 14 GLN CB C 31.25 . 1 155 14 14 GLN CG C 33.53 . 1 156 14 14 GLN N N 120.91 . 1 157 14 14 GLN NE2 N 111.3 . 1 158 15 15 ILE H H 8.843 . 1 159 15 15 ILE HA H 3.90 . 1 160 15 15 ILE HB H 2.29 . 1 161 15 15 ILE HD1 H 0.17 . 1 162 15 15 ILE HG12 H 0.875 . 2 163 15 15 ILE HG13 H 1.28 . 2 164 15 15 ILE HG2 H 0.75 . 1 165 15 15 ILE C C 177.09 . 1 166 15 15 ILE CA C 59.269 . 1 167 15 15 ILE CB C 34.05 . 1 168 15 15 ILE CD1 C 8.80 . 1 169 15 15 ILE CG1 C 25.0 . 1 170 15 15 ILE CG2 C 18.3 . 1 171 15 15 ILE N N 125.52 . 1 172 16 16 THR H H 7.996 . 1 173 16 16 THR HA H 4.54 . 1 174 16 16 THR HB H 4.48 . 1 175 16 16 THR HG2 H 1.04 . 1 176 16 16 THR C C 173.65 . 1 177 16 16 THR CA C 61.18 . 1 178 16 16 THR CB C 69.3 . 1 179 16 16 THR CG2 C 21.67 . 1 180 16 16 THR N N 118.08 . 1 181 17 17 VAL H H 7.24 . 1 182 17 17 VAL HA H 4.659 . 1 183 17 17 VAL HB H 2.31 . 1 184 17 17 VAL HG1 H 0.95 . 1 185 17 17 VAL HG2 H 0.878 . 1 186 17 17 VAL C C 175.135 . 1 187 17 17 VAL CA C 58.87 . 1 188 17 17 VAL CB C 36.07 . 1 189 17 17 VAL CG1 C 21.63 . 1 190 17 17 VAL CG2 C 18.27 . 1 191 17 17 VAL N N 113.23 . 1 192 18 18 ASP H H 8.28 . 1 193 18 18 ASP HA H 5.01 . 1 194 18 18 ASP HB2 H 2.38 . 2 195 18 18 ASP HB3 H 2.85 . 2 196 18 18 ASP C C 177.35 . 1 197 18 18 ASP CA C 54.765 . 1 198 18 18 ASP CB C 42.12 . 1 199 18 18 ASP N N 120.73 . 1 200 19 19 GLY H H 8.951 . 1 201 19 19 GLY HA2 H 2.92 . 2 202 19 19 GLY HA3 H 2.978 . 2 203 19 19 GLY C C 172.45 . 1 204 19 19 GLY CA C 45.370 . 1 205 19 19 GLY N N 110.58 . 1 206 20 20 LYS H H 8.11 . 1 207 20 20 LYS HA H 4.374 . 1 208 20 20 LYS HB2 H 1.63 . 2 209 20 20 LYS HB3 H 1.66 . 2 210 20 20 LYS HD2 H 1.56 . 2 211 20 20 LYS HD3 H 1.56 . 2 212 20 20 LYS HE2 H 2.852 . 2 213 20 20 LYS HE3 H 2.852 . 2 214 20 20 LYS HG2 H 1.14 . 2 215 20 20 LYS HG3 H 1.08 . 2 216 20 20 LYS C C 175.71 . 1 217 20 20 LYS CA C 54.8 . 1 218 20 20 LYS CB C 33.24 . 1 219 20 20 LYS CD C 29.18 . 1 220 20 20 LYS CE C 42.11 . 1 221 20 20 LYS CG C 24.65 . 1 222 20 20 LYS N N 124.29 . 1 223 21 21 GLU H H 8.71 . 1 224 21 21 GLU HA H 3.93 . 1 225 21 21 GLU HB2 H 1.80 . 2 226 21 21 GLU HB3 H 1.68 . 2 227 21 21 GLU HG2 H 1.80 . 2 228 21 21 GLU HG3 H 1.68 . 2 229 21 21 GLU C C 175.96 . 1 230 21 21 GLU CA C 56.94 . 1 231 21 21 GLU CB C 30.439 . 1 232 21 21 GLU CG C 36.75 . 1 233 21 21 GLU N N 128.72 . 1 234 22 22 VAL H H 8.621 . 1 235 22 22 VAL HA H 4.16 . 1 236 22 22 VAL HB H 1.84 . 1 237 22 22 VAL HG1 H 0.73 . 1 238 22 22 VAL HG2 H 0.66 . 1 239 22 22 VAL C C 175.21 . 1 240 22 22 VAL CA C 61.027 . 1 241 22 22 VAL CB C 34.501 . 1 242 22 22 VAL CG1 C 21.34 . 1 243 22 22 VAL CG2 C 19.99 . 1 244 22 22 VAL N N 125.34 . 1 245 23 23 HIS H H 8.607 . 1 246 23 23 HIS HA H 4.82 . 1 247 23 23 HIS HB2 H 3.077 . 2 248 23 23 HIS HB3 H 3.031 . 2 249 23 23 HIS HD2 H 6.786 . 1 250 23 23 HIS HE1 H 8.002 . 1 251 23 23 HIS C C 175.04 . 1 252 23 23 HIS CA C 55.498 . 1 253 23 23 HIS CB C 30.66 . 1 254 23 23 HIS CD2 C 118.9 . 1 255 23 23 HIS CE1 C 136.8 . 1 256 23 23 HIS N N 124.00 . 1 257 24 24 SER H H 8.48 . 1 258 24 24 SER HA H 4.48 . 1 259 24 24 SER HB2 H 3.59 . 2 260 24 24 SER HB3 H 3.65 . 2 261 24 24 SER C C 173.86 . 1 262 24 24 SER CA C 57.69 . 1 263 24 24 SER CB C 64.58 . 1 264 24 24 SER N N 118.25 . 1 265 25 25 LYS H H 8.517 . 1 266 25 25 LYS HA H 4.561 . 1 267 25 25 LYS HB2 H 1.656 . 2 268 25 25 LYS HB3 H 1.791 . 2 269 25 25 LYS HD2 H 1.62 . 2 270 25 25 LYS HD3 H 1.62 . 2 271 25 25 LYS HE2 H 2.96 . 2 272 25 25 LYS HE3 H 2.903 . 2 273 25 25 LYS HG2 H 1.392 . 2 274 25 25 LYS HG3 H 1.267 . 2 275 25 25 LYS C C 176.16 . 1 276 25 25 LYS CA C 56.255 . 1 277 25 25 LYS CB C 33.714 . 1 278 25 25 LYS CD C 29.273 . 1 279 25 25 LYS CE C 42.014 . 1 280 25 25 LYS CG C 24.718 . 1 281 25 25 LYS N N 122.75 . 1 282 26 26 ALA H H 8.468 . 1 283 26 26 ALA HA H 4.47 . 1 284 26 26 ALA HB H 1.44 . 1 285 26 26 ALA C C 177.95 . 1 286 26 26 ALA CA C 51.912 . 1 287 26 26 ALA CB C 20.05 . 1 288 26 26 ALA N N 125.37 . 1 289 27 27 ASP H H 8.509 . 1 290 27 27 ASP HA H 4.46 . 1 291 27 27 ASP HB2 H 2.68 . 2 292 27 27 ASP HB3 H 2.633 . 2 293 27 27 ASP C C 176.48 . 1 294 27 27 ASP CA C 55.490 . 1 295 27 27 ASP CB C 40.771 . 1 296 27 27 ASP N N 120.38 . 1 297 28 28 ASN H H 8.193 . 1 298 28 28 ASN HA H 4.62 . 1 299 28 28 ASN HB2 H 2.84 . 2 300 28 28 ASN HB3 H 2.98 . 2 301 28 28 ASN HD21 H 6.844 . 2 302 28 28 ASN HD22 H 7.539 . 2 303 28 28 ASN C C 176.31 . 1 304 28 28 ASN CA C 53.05 . 1 305 28 28 ASN CB C 38.08 . 1 306 28 28 ASN N N 117.47 . 1 307 28 28 ASN ND2 N 110.8 . 1 308 29 29 GLY H H 8.359 . 1 309 29 29 GLY HA2 H 4.11 . 2 310 29 29 GLY HA3 H 3.72 . 2 311 29 29 GLY C C 174.365 . 1 312 29 29 GLY CA C 45.688 . 1 313 29 29 GLY N N 108.23 . 1 314 30 30 GLN H H 7.92 . 1 315 30 30 GLN HA H 4.2 . 1 316 30 30 GLN HB2 H 1.97 . 2 317 30 30 GLN HB3 H 1.97 . 2 318 30 30 GLN HE21 H 6.91 . 2 319 30 30 GLN HE22 H 7.477 . 2 320 30 30 GLN HG2 H 2.23 . 2 321 30 30 GLN HG3 H 2.23 . 2 322 30 30 GLN C C 174.33 . 1 323 30 30 GLN CA C 56.21 . 1 324 30 30 GLN CB C 29.32 . 1 325 30 30 GLN CG C 33.8 . 1 326 30 30 GLN N N 119.67 . 1 327 30 30 GLN NE2 N 112.9 . 1 328 31 31 LYS H H 8.39 . 1 329 31 31 LYS HA H 4.49 . 1 330 31 31 LYS HB2 H 1.65 . 2 331 31 31 LYS HB3 H 1.71 . 2 332 31 31 LYS HD2 H 1.592 . 2 333 31 31 LYS HD3 H 1.592 . 2 334 31 31 LYS HE2 H 2.94 . 2 335 31 31 LYS HE3 H 2.94 . 2 336 31 31 LYS HG2 H 1.301 . 2 337 31 31 LYS HG3 H 1.301 . 2 338 31 31 LYS C C 176.052 . 1 339 31 31 LYS CA C 56.417 . 1 340 31 31 LYS CB C 33.414 . 1 341 31 31 LYS CD C 29.146 . 1 342 31 31 LYS CE C 42.095 . 1 343 31 31 LYS CG C 25.003 . 1 344 31 31 LYS N N 121.95 . 1 345 32 32 TYR H H 8.16 . 1 346 32 32 TYR HA H 4.77 . 1 347 32 32 TYR HB2 H 2.89 . 2 348 32 32 TYR HB3 H 3.08 . 2 349 32 32 TYR HD1 H 7.036 . 2 350 32 32 TYR HD2 H 7.036 . 2 351 32 32 TYR HE1 H 6.76 . 2 352 32 32 TYR HE2 H 6.76 . 2 353 32 32 TYR C C 175.56 . 1 354 32 32 TYR CA C 56.3 . 1 355 32 32 TYR CB C 40.074 . 1 356 32 32 TYR CD1 C 133.0 . 2 357 32 32 TYR CD2 C 133.0 . 2 358 32 32 TYR CE1 C 117.7 . 2 359 32 32 TYR CE2 C 117.7 . 2 360 32 32 TYR N N 119.96 . 1 361 33 33 LYS H H 8.397 . 1 362 33 33 LYS HA H 4.61 . 1 363 33 33 LYS HB2 H 1.437 . 2 364 33 33 LYS HB3 H 1.471 . 2 365 33 33 LYS HD2 H 1.443 . 2 366 33 33 LYS HD3 H 1.443 . 2 367 33 33 LYS HE2 H 2.858 . 2 368 33 33 LYS HE3 H 2.858 . 2 369 33 33 LYS HG2 H 1.025 . 2 370 33 33 LYS HG3 H 1.107 . 2 371 33 33 LYS C C 174.08 . 1 372 33 33 LYS CA C 55.512 . 1 373 33 33 LYS CB C 34.57 . 1 374 33 33 LYS CD C 29.36 . 1 375 33 33 LYS CE C 42.08 . 1 376 33 33 LYS CG C 24.60 . 1 377 33 33 LYS N N 122.08 . 1 378 34 34 ASP H H 8.14 . 1 379 34 34 ASP HA H 5.04 . 1 380 34 34 ASP HB2 H 2.33 . 2 381 34 34 ASP HB3 H 2.47 . 2 382 34 34 ASP C C 173.74 . 1 383 34 34 ASP CA C 53.104 . 1 384 34 34 ASP CB C 44.29 . 1 385 34 34 ASP N N 121.43 . 1 386 35 35 TYR H H 8.849 . 1 387 35 35 TYR HA H 4.66 . 1 388 35 35 TYR HB2 H 2.18 . 2 389 35 35 TYR HB3 H 2.756 . 2 390 35 35 TYR HD1 H 6.564 . 2 391 35 35 TYR HD2 H 6.564 . 2 392 35 35 TYR HE1 H 6.655 . 2 393 35 35 TYR HE2 H 6.655 . 2 394 35 35 TYR C C 174.45 . 1 395 35 35 TYR CA C 57.177 . 1 396 35 35 TYR CB C 40.955 . 1 397 35 35 TYR CD1 C 131.9 . 2 398 35 35 TYR CD2 C 131.9 . 2 399 35 35 TYR CE1 C 117.4 . 2 400 35 35 TYR CE2 C 117.4 . 2 401 35 35 TYR N N 116.67 . 1 402 36 36 GLU H H 9.144 . 1 403 36 36 GLU HA H 4.615 . 1 404 36 36 GLU HB2 H 1.85 . 2 405 36 36 GLU HB3 H 1.77 . 2 406 36 36 GLU HG2 H 1.99 . 2 407 36 36 GLU HG3 H 2.04 . 2 408 36 36 GLU C C 175.85 . 1 409 36 36 GLU CA C 55.7 . 1 410 36 36 GLU CB C 32.541 . 1 411 36 36 GLU CG C 36.66 . 1 412 36 36 GLU N N 122.49 . 1 413 37 37 TYR H H 8.598 . 1 414 37 37 TYR HA H 4.09 . 1 415 37 37 TYR HB2 H 1.85 . 2 416 37 37 TYR HB3 H 0.95 . 2 417 37 37 TYR HD1 H 6.512 . 2 418 37 37 TYR HD2 H 6.512 . 2 419 37 37 TYR HE1 H 6.516 . 2 420 37 37 TYR HE2 H 6.516 . 2 421 37 37 TYR C C 174.14 . 1 422 37 37 TYR CA C 58.399 . 1 423 37 37 TYR CB C 41.69 . 1 424 37 37 TYR CD1 C 132.4 . 2 425 37 37 TYR CD2 C 132.4 . 2 426 37 37 TYR CE1 C 116.6 . 2 427 37 37 TYR CE2 C 116.6 . 2 428 37 37 TYR N N 122.48 . 1 429 38 38 LYS H H 8.410 . 1 430 38 38 LYS HA H 5.08 . 1 431 38 38 LYS HB2 H 1.544 . 2 432 38 38 LYS HB3 H 1.694 . 2 433 38 38 LYS HD2 H 1.53 . 2 434 38 38 LYS HD3 H 1.53 . 2 435 38 38 LYS HE2 H 2.795 . 2 436 38 38 LYS HE3 H 2.795 . 2 437 38 38 LYS HG2 H 1.12 . 2 438 38 38 LYS HG3 H 1.117 . 2 439 38 38 LYS C C 174.98 . 1 440 38 38 LYS CA C 56.133 . 1 441 38 38 LYS CB C 33.525 . 1 442 38 38 LYS CD C 29.468 . 1 443 38 38 LYS CE C 42.023 . 1 444 38 38 LYS CG C 25.167 . 1 445 38 38 LYS N N 124.25 . 1 446 39 39 LEU H H 8.555 . 1 447 39 39 LEU HA H 4.865 . 1 448 39 39 LEU HB2 H 1.64 . 2 449 39 39 LEU HB3 H 1.395 . 2 450 39 39 LEU HD1 H 0.82 . 1 451 39 39 LEU HD2 H 1.088 . 1 452 39 39 LEU C C 175.12 . 1 453 39 39 LEU CA C 53.316 . 1 454 39 39 LEU CB C 47.338 . 1 455 39 39 LEU CD1 C 27.2 . 1 456 39 39 LEU CD2 C 23.85 . 1 457 39 39 LEU N N 124.84 . 1 458 40 40 THR H H 8.615 . 1 459 40 40 THR HA H 4.41 . 1 460 40 40 THR HB H 3.83 . 1 461 40 40 THR HG2 H 0.746 . 1 462 40 40 THR C C 173.36 . 1 463 40 40 THR CA C 63.2 . 1 464 40 40 THR CB C 69.1 . 1 465 40 40 THR CG2 C 22.367 . 1 466 40 40 THR N N 118.39 . 1 467 41 41 GLY H H 8.545 . 1 468 41 41 GLY HA2 H 3.03 . 2 469 41 41 GLY HA3 H 4.91 . 2 470 41 41 GLY C C 171.375 . 1 471 41 41 GLY CA C 43.963 . 1 472 41 41 GLY N N 113.50 . 1 473 42 42 PHE H H 8.65 . 1 474 42 42 PHE HA H 5.91 . 1 475 42 42 PHE HB2 H 2.99 . 2 476 42 42 PHE HB3 H 2.71 . 2 477 42 42 PHE HD1 H 7.09 . 2 478 42 42 PHE HD2 H 7.09 . 2 479 42 42 PHE HE1 H 7.34 . 2 480 42 42 PHE HE2 H 7.34 . 2 481 42 42 PHE HZ H 7.27 . 1 482 42 42 PHE C C 176.67 . 1 483 42 42 PHE CA C 56.26 . 1 484 42 42 PHE CB C 44.75 . 1 485 42 42 PHE CD1 C 131.3 . 2 486 42 42 PHE CD2 C 131.3 . 2 487 42 42 PHE CE1 C 131.1 . 2 488 42 42 PHE CE2 C 131.1 . 2 489 42 42 PHE CZ C 129.5 . 1 490 42 42 PHE N N 113.3 . 1 491 43 43 ASP H H 9.040 . 1 492 43 43 ASP HA H 5.10 . 1 493 43 43 ASP HB2 H 3.12 . 2 494 43 43 ASP HB3 H 2.41 . 2 495 43 43 ASP C C 177.79 . 1 496 43 43 ASP CA C 51.99 . 1 497 43 43 ASP CB C 41.66 . 1 498 43 43 ASP N N 123.45 . 1 499 44 44 LYS H H 8.689 . 1 500 44 44 LYS HA H 3.92 . 1 501 44 44 LYS HB2 H 2.057 . 2 502 44 44 LYS HB3 H 1.828 . 2 503 44 44 LYS HD2 H 1.26 . 2 504 44 44 LYS HD3 H 1.44 . 2 505 44 44 LYS HE2 H 2.60 . 2 506 44 44 LYS HE3 H 2.66 . 2 507 44 44 LYS HG2 H 1.464 . 2 508 44 44 LYS HG3 H 1.297 . 2 509 44 44 LYS C C 175.45 . 1 510 44 44 LYS CA C 58.73 . 1 511 44 44 LYS CB C 31.707 . 1 512 44 44 LYS CD C 29.562 . 1 513 44 44 LYS CE C 42.349 . 1 514 44 44 LYS CG C 23.439 . 1 515 44 44 LYS N N 113.36 . 1 516 45 45 ASP H H 8.178 . 1 517 45 45 ASP HA H 4.93 . 1 518 45 45 ASP HB2 H 2.71 . 2 519 45 45 ASP HB3 H 2.92 . 2 520 45 45 ASP C C 176.71 . 1 521 45 45 ASP CA C 54.501 . 1 522 45 45 ASP CB C 42.26 . 1 523 45 45 ASP N N 119.05 . 1 524 46 46 GLY H H 8.853 . 1 525 46 46 GLY HA2 H 4.12 . 2 526 46 46 GLY HA3 H 3.35 . 2 527 46 46 GLY C C 173.02 . 1 528 46 46 GLY CA C 45.51 . 1 529 46 46 GLY N N 110.25 . 1 530 47 47 LYS H H 8.64 . 1 531 47 47 LYS HA H 4.32 . 1 532 47 47 LYS HB2 H 1.97 . 2 533 47 47 LYS HB3 H 1.97 . 2 534 47 47 LYS HD2 H 1.76 . 2 535 47 47 LYS HD3 H 1.54 . 2 536 47 47 LYS HE2 H 3.07 . 2 537 47 47 LYS HE3 H 3.07 . 2 538 47 47 LYS HG2 H 1.43 . 2 539 47 47 LYS HG3 H 1.57 . 2 540 47 47 LYS C C 176.18 . 1 541 47 47 LYS CA C 57.2 . 1 542 47 47 LYS CB C 32.3 . 1 543 47 47 LYS CD C 29.18 . 1 544 47 47 LYS CE C 42.17 . 1 545 47 47 LYS CG C 25.36 . 1 546 47 47 LYS N N 123.45 . 1 547 48 48 GLU H H 8.51 . 1 548 48 48 GLU HA H 4.914 . 1 549 48 48 GLU HB2 H 1.84 . 2 550 48 48 GLU HB3 H 1.76 . 2 551 48 48 GLU HG2 H 2.073 . 2 552 48 48 GLU HG3 H 2.073 . 2 553 48 48 GLU C C 176.545 . 1 554 48 48 GLU CA C 55.54 . 1 555 48 48 GLU CB C 32.85 . 1 556 48 48 GLU CG C 36.357 . 1 557 48 48 GLU N N 123.3 . 1 558 49 49 LYS H H 8.304 . 1 559 49 49 LYS HA H 4.08 . 1 560 49 49 LYS HB2 H 0.997 . 2 561 49 49 LYS HB3 H 0.346 . 2 562 49 49 LYS HD2 H 1.21 . 2 563 49 49 LYS HD3 H 1.227 . 2 564 49 49 LYS HE2 H 2.63 . 2 565 49 49 LYS HE3 H 2.56 . 2 566 49 49 LYS HG2 H 0.607 . 2 567 49 49 LYS HG3 H 0.106 . 2 568 49 49 LYS C C 173.87 . 1 569 49 49 LYS CA C 54.797 . 1 570 49 49 LYS CB C 36.248 . 1 571 49 49 LYS CD C 27.847 . 1 572 49 49 LYS CE C 41.784 . 1 573 49 49 LYS CG C 23.65 . 1 574 49 49 LYS N N 123.45 . 1 575 50 50 GLU H H 8.377 . 1 576 50 50 GLU HA H 4.298 . 1 577 50 50 GLU HB2 H 1.848 . 2 578 50 50 GLU HB3 H 1.773 . 2 579 50 50 GLU HG2 H 1.968 . 2 580 50 50 GLU HG3 H 1.968 . 2 581 50 50 GLU C C 175.09 . 1 582 50 50 GLU CA C 56.95 . 1 583 50 50 GLU CB C 29.872 . 1 584 50 50 GLU CG C 36.71 . 1 585 50 50 GLU N N 127.10 . 1 586 51 51 LEU H H 8.934 . 1 587 51 51 LEU HA H 4.517 . 1 588 51 51 LEU HB2 H 1.04 . 2 589 51 51 LEU HB3 H 1.646 . 2 590 51 51 LEU HD1 H 0.037 . 1 591 51 51 LEU HD2 H 0.325 . 1 592 51 51 LEU HG H 1.644 . 1 593 51 51 LEU C C 174.89 . 1 594 51 51 LEU CA C 53.817 . 1 595 51 51 LEU CB C 45.254 . 1 596 51 51 LEU CD1 C 23.23 . 1 597 51 51 LEU CD2 C 26.1 . 1 598 51 51 LEU CG C 26.096 . 1 599 51 51 LEU N N 127.79 . 1 600 52 52 GLU H H 8.36 . 1 601 52 52 GLU HA H 5.417 . 1 602 52 52 GLU HB2 H 1.93 . 2 603 52 52 GLU HB3 H 2.04 . 2 604 52 52 GLU HG2 H 2.09 . 2 605 52 52 GLU HG3 H 2.185 . 2 606 52 52 GLU C C 174.89 . 1 607 52 52 GLU CA C 54.519 . 1 608 52 52 GLU CB C 32.5 . 1 609 52 52 GLU CG C 36.508 . 1 610 52 52 GLU N N 121.18 . 1 611 53 53 PHE H H 8.465 . 1 612 53 53 PHE HA H 5.13 . 1 613 53 53 PHE HB2 H 3.22 . 2 614 53 53 PHE HB3 H 3.22 . 2 615 53 53 PHE HD1 H 6.48 . 2 616 53 53 PHE HD2 H 6.48 . 2 617 53 53 PHE HE1 H 6.128 . 2 618 53 53 PHE HE2 H 6.128 . 2 619 53 53 PHE HZ H 6.04 . 1 620 53 53 PHE C C 172.66 . 1 621 53 53 PHE CA C 56.508 . 1 622 53 53 PHE CB C 40.095 . 1 623 53 53 PHE CD1 C 131.3 . 2 624 53 53 PHE CD2 C 131.3 . 2 625 53 53 PHE CE1 C 128.9 . 2 626 53 53 PHE CE2 C 128.9 . 2 627 53 53 PHE CZ C 127.7 . 1 628 53 53 PHE N N 118.94 . 1 629 54 54 THR H H 8.622 . 1 630 54 54 THR HA H 5.53 . 1 631 54 54 THR HB H 4.08 . 1 632 54 54 THR HG2 H 1.14 . 1 633 54 54 THR C C 173.47 . 1 634 54 54 THR CA C 60.148 . 1 635 54 54 THR CB C 71.82 . 1 636 54 54 THR CG2 C 22.404 . 1 637 54 54 THR N N 112.28 . 1 638 55 55 ALA H H 9.71 . 1 639 55 55 ALA HA H 5.354 . 1 640 55 55 ALA HB H 1.86 . 1 641 55 55 ALA C C 176.72 . 1 642 55 55 ALA CA C 50.568 . 1 643 55 55 ALA CB C 24.18 . 1 644 55 55 ALA N N 126.34 . 1 645 56 56 GLN H H 9.130 . 1 646 56 56 GLN HA H 5.03 . 1 647 56 56 GLN HB2 H 2.46 . 2 648 56 56 GLN HB3 H 2.13 . 2 649 56 56 GLN HE21 H 6.865 . 2 650 56 56 GLN HE22 H 7.846 . 2 651 56 56 GLN HG2 H 2.59 . 2 652 56 56 GLN HG3 H 2.61 . 2 653 56 56 GLN C C 174.96 . 1 654 56 56 GLN CA C 56.82 . 1 655 56 56 GLN CB C 29.18 . 1 656 56 56 GLN CG C 35.24 . 1 657 56 56 GLN N N 118.54 . 1 658 56 56 GLN NE2 N 113.1 . 1 659 57 57 LYS H H 7.656 . 1 660 57 57 LYS HA H 4.36 . 1 661 57 57 LYS HB2 H 1.76 . 2 662 57 57 LYS HB3 H 1.61 . 2 663 57 57 LYS HD2 H 1.35 . 2 664 57 57 LYS HD3 H 1.11 . 2 665 57 57 LYS HE2 H 2.985 . 2 666 57 57 LYS HE3 H 2.985 . 2 667 57 57 LYS HG2 H 1.35 . 2 668 57 57 LYS HG3 H 1.11 . 2 669 57 57 LYS C C 172.49 . 1 670 57 57 LYS CA C 54.351 . 1 671 57 57 LYS CB C 35.360 . 1 672 57 57 LYS CD C 29.447 . 1 673 57 57 LYS CE C 42.232 . 1 674 57 57 LYS CG C 23.799 . 1 675 57 57 LYS N N 116.27 . 1 676 58 58 ASN H H 7.709 . 1 677 58 58 ASN HA H 4.00 . 1 678 58 58 ASN HB2 H 1.66 . 2 679 58 58 ASN HB3 H 2.38 . 2 680 58 58 ASN HD21 H 6.90 . 2 681 58 58 ASN HD22 H 6.976 . 2 682 58 58 ASN C C 175.49 . 1 683 58 58 ASN CA C 53.498 . 1 684 58 58 ASN CB C 38.538 . 1 685 58 58 ASN N N 117.96 . 1 686 58 58 ASN ND2 N 112.3 . 1 687 59 59 LEU H H 7.94 . 1 688 59 59 LEU HA H 3.95 . 1 689 59 59 LEU HB2 H 1.38 . 2 690 59 59 LEU HB3 H 0.95 . 2 691 59 59 LEU HD1 H -0.117 . 1 692 59 59 LEU HD2 H 0.636 . 1 693 59 59 LEU HG H 1.41 . 1 694 59 59 LEU C C 176.41 . 1 695 59 59 LEU CA C 54.55 . 1 696 59 59 LEU CB C 42.370 . 1 697 59 59 LEU CD1 C 25.70 . 1 698 59 59 LEU CD2 C 22.579 . 1 699 59 59 LEU CG C 26.42 . 1 700 59 59 LEU N N 128.19 . 1 701 60 60 ARG H H 8.355 . 1 702 60 60 ARG HA H 3.87 . 1 703 60 60 ARG HB2 H 1.65 . 2 704 60 60 ARG HB3 H 1.65 . 2 705 60 60 ARG HD2 H 3.098 . 2 706 60 60 ARG HD3 H 3.328 . 2 707 60 60 ARG HE H 7.672 . 1 708 60 60 ARG HG2 H 1.63 . 2 709 60 60 ARG HG3 H 1.52 . 2 710 60 60 ARG C C 175.35 . 1 711 60 60 ARG CA C 56.695 . 1 712 60 60 ARG CB C 31.29 . 1 713 60 60 ARG CD C 43.376 . 1 714 60 60 ARG CG C 27.35 . 1 715 60 60 ARG N N 123.759 . 1 716 60 60 ARG NE N 84.46 . 1 717 61 61 LYS H H 8.178 . 1 718 61 61 LYS HA H 3.68 . 1 719 61 61 LYS HB2 H 1.65 . 2 720 61 61 LYS HB3 H 1.65 . 2 721 61 61 LYS HD2 H 1.48 . 2 722 61 61 LYS HD3 H 1.34 . 2 723 61 61 LYS HE2 H 2.91 . 2 724 61 61 LYS HE3 H 3.02 . 2 725 61 61 LYS HG2 H 1.45 . 2 726 61 61 LYS HG3 H 1.12 . 2 727 61 61 LYS C C 177.29 . 1 728 61 61 LYS CA C 58.733 . 1 729 61 61 LYS CB C 31.564 . 1 730 61 61 LYS CD C 28.726 . 1 731 61 61 LYS CE C 41.206 . 1 732 61 61 LYS CG C 26.187 . 1 733 61 61 LYS N N 125.60 . 1 734 62 62 GLU H H 8.949 . 1 735 62 62 GLU HA H 3.34 . 1 736 62 62 GLU HB2 H 2.45 . 2 737 62 62 GLU HB3 H 1.99 . 2 738 62 62 GLU HG2 H 2.02 . 2 739 62 62 GLU HG3 H 2.12 . 2 740 62 62 GLU C C 176.17 . 1 741 62 62 GLU CA C 59.156 . 1 742 62 62 GLU CB C 28.04 . 1 743 62 62 GLU CG C 37.301 . 1 744 62 62 GLU N N 112.86 . 1 745 63 63 ALA H H 7.604 . 1 746 63 63 ALA HA H 4.02 . 1 747 63 63 ALA HB H 1.23 . 1 748 63 63 ALA C C 175.53 . 1 749 63 63 ALA CA C 53.074 . 1 750 63 63 ALA CB C 19.323 . 1 751 63 63 ALA N N 122.70 . 1 752 64 64 PHE H H 8.876 . 1 753 64 64 PHE HA H 5.47 . 1 754 64 64 PHE HB2 H 3.18 . 2 755 64 64 PHE HB3 H 2.74 . 2 756 64 64 PHE HD1 H 7.15 . 2 757 64 64 PHE HD2 H 7.15 . 2 758 64 64 PHE C C 175.48 . 1 759 64 64 PHE CA C 56.78 . 1 760 64 64 PHE CB C 41.566 . 1 761 64 64 PHE CD1 C 131.1 . 2 762 64 64 PHE CD2 C 131.1 . 2 763 64 64 PHE N N 118.67 . 1 764 65 65 LEU H H 8.87 . 1 765 65 65 LEU HA H 5.39 . 1 766 65 65 LEU HB2 H 1.22 . 2 767 65 65 LEU HB3 H 1.22 . 2 768 65 65 LEU HD1 H 0.14 . 1 769 65 65 LEU HD2 H 0.52 . 1 770 65 65 LEU HG H 1.25 . 2 771 65 65 LEU C C 176.03 . 1 772 65 65 LEU CA C 52.926 . 1 773 65 65 LEU CB C 45.561 . 1 774 65 65 LEU CD1 C 25.486 . 1 775 65 65 LEU CD2 C 23.66 . 1 776 65 65 LEU CG C 27.796 . 1 777 65 65 LEU N N 118.7 . 1 778 66 66 ARG H H 9.031 . 1 779 66 66 ARG HA H 4.345 . 1 780 66 66 ARG HB2 H 1.397 . 2 781 66 66 ARG HB3 H 1.58 . 2 782 66 66 ARG HD2 H 3.048 . 2 783 66 66 ARG HD3 H 2.803 . 2 784 66 66 ARG HE H 6.643 . 1 785 66 66 ARG HG2 H 0.39 . 2 786 66 66 ARG HG3 H 0.39 . 2 787 66 66 ARG C C 174.22 . 1 788 66 66 ARG CA C 54.957 . 1 789 66 66 ARG CB C 32.885 . 1 790 66 66 ARG CD C 43.407 . 1 791 66 66 ARG CG C 27.887 . 1 792 66 66 ARG N N 121.59 . 1 793 66 66 ARG NE N 83.35 . 1 794 67 67 VAL H H 9.359 . 1 795 67 67 VAL HA H 4.40 . 1 796 67 67 VAL HB H 1.69 . 1 797 67 67 VAL HG1 H 0.74 . 1 798 67 67 VAL HG2 H 0.42 . 1 799 67 67 VAL C C 174.07 . 1 800 67 67 VAL CA C 60.91 . 1 801 67 67 VAL CB C 33.96 . 1 802 67 67 VAL CG1 C 23.795 . 1 803 67 67 VAL CG2 C 21.37 . 1 804 67 67 VAL N N 126.23 . 1 805 68 68 TYR H H 8.71 . 1 806 68 68 TYR HA H 5.07 . 1 807 68 68 TYR HB2 H 2.68 . 2 808 68 68 TYR HB3 H 2.86 . 2 809 68 68 TYR HD1 H 6.844 . 2 810 68 68 TYR HD2 H 6.844 . 2 811 68 68 TYR HE1 H 6.57 . 2 812 68 68 TYR HE2 H 6.57 . 2 813 68 68 TYR C C 175.39 . 1 814 68 68 TYR CA C 57.29 . 1 815 68 68 TYR CB C 38.69 . 1 816 68 68 TYR CD1 C 132.9 . 2 817 68 68 TYR CD2 C 132.9 . 2 818 68 68 TYR CE1 C 117.66 . 2 819 68 68 TYR CE2 C 117.66 . 2 820 68 68 TYR N N 125.2 . 1 821 69 69 HIS H H 9.224 . 1 822 69 69 HIS HA H 5.20 . 1 823 69 69 HIS HB2 H 2.92 . 2 824 69 69 HIS HB3 H 2.80 . 2 825 69 69 HIS HD2 H 6.841 . 1 826 69 69 HIS HE1 H 7.80 . 1 827 69 69 HIS C C 173.60 . 1 828 69 69 HIS CA C 56.502 . 1 829 69 69 HIS CB C 35.873 . 1 830 69 69 HIS CD2 C 118.7 . 1 831 69 69 HIS CE1 C 138.4 . 1 832 69 69 HIS N N 124.78 . 1 833 70 70 SER H H 7.425 . 1 834 70 70 SER HA H 4.80 . 1 835 70 70 SER HB2 H 3.83 . 2 836 70 70 SER HB3 H 4.03 . 2 837 70 70 SER C C 173.79 . 1 838 70 70 SER CA C 56.84 . 1 839 70 70 SER CB C 66.5 . 1 840 70 70 SER N N 118.91 . 1 841 71 71 ASP H H 9.02 . 1 842 71 71 ASP HA H 4.39 . 1 843 71 71 ASP HB2 H 2.68 . 2 844 71 71 ASP HB3 H 2.707 . 2 845 71 71 ASP C C 178.03 . 1 846 71 71 ASP CA C 57.22 . 1 847 71 71 ASP CB C 40.622 . 1 848 71 71 ASP N N 123.34 . 1 849 72 72 LYS H H 8.22 . 1 850 72 72 LYS HA H 4.123 . 1 851 72 72 LYS HB2 H 1.83 . 2 852 72 72 LYS HB3 H 1.80 . 2 853 72 72 LYS HD2 H 1.70 . 2 854 72 72 LYS HD3 H 1.70 . 2 855 72 72 LYS HE2 H 2.54 . 2 856 72 72 LYS HE3 H 2.54 . 2 857 72 72 LYS HG2 H 1.46 . 2 858 72 72 LYS HG3 H 1.46 . 2 859 72 72 LYS C C 177.56 . 1 860 72 72 LYS CA C 58.383 . 1 861 72 72 LYS CB C 32.778 . 1 862 72 72 LYS CD C 28.885 . 1 863 72 72 LYS CE C 42.075 . 1 864 72 72 LYS CG C 25.151 . 1 865 72 72 LYS N N 116.64 . 1 866 73 73 LYS H H 7.367 . 1 867 73 73 LYS HA H 4.449 . 1 868 73 73 LYS HB2 H 1.84 . 2 869 73 73 LYS HB3 H 1.567 . 2 870 73 73 LYS HD2 H 1.27 . 2 871 73 73 LYS HD3 H 1.34 . 2 872 73 73 LYS HE2 H 2.92 . 2 873 73 73 LYS HE3 H 2.92 . 2 874 73 73 LYS HG2 H 1.27 . 2 875 73 73 LYS HG3 H 1.34 . 2 876 73 73 LYS C C 176.75 . 1 877 73 73 LYS CA C 55.614 . 1 878 73 73 LYS CB C 33.91 . 1 879 73 73 LYS CD C 28.617 . 1 880 73 73 LYS CE C 42.070 . 1 881 73 73 LYS CG C 25.142 . 1 882 73 73 LYS N N 115.78 . 1 883 74 74 GLY H H 8.24 . 1 884 74 74 GLY HA2 H 3.63 . 2 885 74 74 GLY HA3 H 4.24 . 2 886 74 74 GLY C C 174.817 . 1 887 74 74 GLY CA C 45.075 . 1 888 74 74 GLY N N 110.37 . 1 889 75 75 VAL H H 9.14 . 1 890 75 75 VAL HA H 4.64 . 1 891 75 75 VAL HB H 2.39 . 1 892 75 75 VAL HG1 H 1.06 . 1 893 75 75 VAL HG2 H 1.19 . 1 894 75 75 VAL C C 177.00 . 1 895 75 75 VAL CA C 63.55 . 1 896 75 75 VAL CB C 32.237 . 1 897 75 75 VAL CG1 C 21.88 . 1 898 75 75 VAL CG2 C 24.3 . 1 899 75 75 VAL N N 124.3 . 1 900 76 76 SER H H 9.02 . 1 901 76 76 SER HA H 4.64 . 1 902 76 76 SER HB2 H 3.96 . 2 903 76 76 SER HB3 H 3.67 . 2 904 76 76 SER C C 174.25 . 1 905 76 76 SER CA C 58.44 . 1 906 76 76 SER CB C 64.55 . 1 907 76 76 SER N N 122.49 . 1 908 77 77 ALA H H 7.89 . 1 909 77 77 ALA HA H 4.42 . 1 910 77 77 ALA HB H 1.175 . 1 911 77 77 ALA C C 174.43 . 1 912 77 77 ALA CA C 51.94 . 1 913 77 77 ALA CB C 22.234 . 1 914 77 77 ALA N N 122.93 . 1 915 78 78 TRP H H 7.776 . 1 916 78 78 TRP HA H 5.69 . 1 917 78 78 TRP HB2 H 2.92 . 2 918 78 78 TRP HB3 H 3.11 . 2 919 78 78 TRP HD1 H 6.75 . 1 920 78 78 TRP HE1 H 10.08 . 1 921 78 78 TRP HE3 H 6.927 . 1 922 78 78 TRP HH2 H 7.294 . 1 923 78 78 TRP HZ2 H 7.694 . 1 924 78 78 TRP C C 174.45 . 1 925 78 78 TRP CA C 55.899 . 1 926 78 78 TRP CB C 32.602 . 1 927 78 78 TRP CD1 C 126.2 . 1 928 78 78 TRP CE3 C 120.7 . 1 929 78 78 TRP CH2 C 124.3 . 1 930 78 78 TRP CZ2 C 113.825 . 1 931 78 78 TRP N N 114.705 . 1 932 78 78 TRP NE1 N 128.1 . 1 933 79 79 GLU H H 9.21 . 1 934 79 79 GLU HA H 4.73 . 1 935 79 79 GLU HB2 H 2.28 . 2 936 79 79 GLU HB3 H 2.04 . 2 937 79 79 GLU HG2 H 2.26 . 2 938 79 79 GLU HG3 H 2.36 . 2 939 79 79 GLU C C 174.13 . 1 940 79 79 GLU CA C 54.939 . 1 941 79 79 GLU CB C 31.656 . 1 942 79 79 GLU CG C 34.15 . 1 943 79 79 GLU N N 114.86 . 1 944 80 80 GLU H H 9.12 . 1 945 80 80 GLU HA H 5.03 . 1 946 80 80 GLU HB2 H 1.99 . 2 947 80 80 GLU HB3 H 2.047 . 2 948 80 80 GLU HG2 H 2.33 . 2 949 80 80 GLU HG3 H 2.84 . 2 950 80 80 GLU C C 176.58 . 1 951 80 80 GLU CA C 57.193 . 1 952 80 80 GLU CB C 29.856 . 1 953 80 80 GLU CG C 36.918 . 1 954 80 80 GLU N N 123.96 . 1 955 81 81 VAL H H 8.694 . 1 956 81 81 VAL HA H 4.78 . 1 957 81 81 VAL HB H 2.25 . 1 958 81 81 VAL HG1 H 0.99 . 1 959 81 81 VAL HG2 H 0.73 . 1 960 81 81 VAL C C 174.46 . 1 961 81 81 VAL CA C 58.927 . 1 962 81 81 VAL CB C 35.55 . 1 963 81 81 VAL CG1 C 23.25 . 1 964 81 81 VAL CG2 C 19.13 . 1 965 81 81 VAL N N 118.99 . 1 966 82 82 LYS H H 8.708 . 1 967 82 82 LYS HA H 4.58 . 1 968 82 82 LYS HB2 H 1.722 . 2 969 82 82 LYS HB3 H 2.076 . 2 970 82 82 LYS HD2 H 1.52 . 2 971 82 82 LYS HD3 H 1.52 . 2 972 82 82 LYS HE2 H 2.949 . 2 973 82 82 LYS HE3 H 2.949 . 2 974 82 82 LYS HG2 H 1.53 . 2 975 82 82 LYS HG3 H 1.61 . 2 976 82 82 LYS C C 178.38 . 1 977 82 82 LYS CA C 55.212 . 1 978 82 82 LYS CB C 33.689 . 1 979 82 82 LYS CD C 28.983 . 1 980 82 82 LYS CE C 42.289 . 1 981 82 82 LYS CG C 25.506 . 1 982 82 82 LYS N N 120.85 . 1 983 83 83 LYS H H 8.87 . 1 984 83 83 LYS HA H 3.18 . 1 985 83 83 LYS HB2 H 1.749 . 2 986 83 83 LYS HB3 H 1.666 . 2 987 83 83 LYS HD2 H 1.685 . 2 988 83 83 LYS HD3 H 1.685 . 2 989 83 83 LYS HE2 H 3.000 . 2 990 83 83 LYS HE3 H 3.000 . 2 991 83 83 LYS HG2 H 1.110 . 2 992 83 83 LYS HG3 H 1.119 . 2 993 83 83 LYS C C 177.69 . 1 994 83 83 LYS CA C 59.37 . 1 995 83 83 LYS CB C 32.209 . 1 996 83 83 LYS CD C 29.644 . 1 997 83 83 LYS CE C 41.83 . 1 998 83 83 LYS CG C 24.583 . 1 999 83 83 LYS N N 121.435 . 1 1000 84 84 ASP H H 8.059 . 1 1001 84 84 ASP HA H 4.22 . 1 1002 84 84 ASP HB2 H 2.62 . 2 1003 84 84 ASP HB3 H 2.49 . 2 1004 84 84 ASP C C 177.10 . 1 1005 84 84 ASP CA C 55.68 . 1 1006 84 84 ASP CB C 40.392 . 1 1007 84 84 ASP N N 112.52 . 1 1008 85 85 GLU H H 7.686 . 1 1009 85 85 GLU HA H 4.136 . 1 1010 85 85 GLU HB2 H 2.132 . 2 1011 85 85 GLU HB3 H 2.132 . 2 1012 85 85 GLU HG2 H 2.215 . 2 1013 85 85 GLU HG3 H 2.215 . 2 1014 85 85 GLU C C 176.27 . 1 1015 85 85 GLU CA C 56.133 . 1 1016 85 85 GLU CB C 30.479 . 1 1017 85 85 GLU CG C 37.78 . 1 1018 85 85 GLU N N 116.93 . 1 1019 86 86 LEU H H 7.017 . 1 1020 86 86 LEU HA H 3.71 . 1 1021 86 86 LEU HB2 H 1.42 . 2 1022 86 86 LEU HB3 H 0.54 . 2 1023 86 86 LEU HD1 H -0.06 . 1 1024 86 86 LEU HD2 H 0.355 . 1 1025 86 86 LEU HG H 1.44 . 1 1026 86 86 LEU CA C 52.6 . 1 1027 86 86 LEU CB C 42.12 . 1 1028 86 86 LEU CD1 C 25.53 . 1 1029 86 86 LEU CD2 C 23.19 . 1 1030 86 86 LEU CG C 25.94 . 1 1031 86 86 LEU N N 119.53 . 1 1032 87 87 PRO HA H 4.33 . 1 1033 87 87 PRO HB2 H 1.55 . 2 1034 87 87 PRO HB3 H 2.60 . 2 1035 87 87 PRO HD2 H 2.15 . 2 1036 87 87 PRO HD3 H 3.39 . 2 1037 87 87 PRO HG2 H 1.642 . 2 1038 87 87 PRO HG3 H 2.046 . 2 1039 87 87 PRO C C 176.94 . 1 1040 87 87 PRO CA C 62.40 . 1 1041 87 87 PRO CB C 32.537 . 1 1042 87 87 PRO CD C 49.4 . 1 1043 87 87 PRO CG C 27.86 . 1 1044 88 88 ALA H H 8.943 . 1 1045 88 88 ALA HA H 3.78 . 1 1046 88 88 ALA HB H 1.42 . 1 1047 88 88 ALA C C 180.52 . 1 1048 88 88 ALA CA C 56.911 . 1 1049 88 88 ALA CB C 18.502 . 1 1050 88 88 ALA N N 128.16 . 1 1051 89 89 LYS H H 9.27 . 1 1052 89 89 LYS HA H 3.99 . 1 1053 89 89 LYS HB2 H 1.78 . 2 1054 89 89 LYS HB3 H 1.54 . 2 1055 89 89 LYS HD2 H 1.62 . 2 1056 89 89 LYS HD3 H 1.70 . 2 1057 89 89 LYS HE2 H 2.879 . 2 1058 89 89 LYS HE3 H 2.879 . 2 1059 89 89 LYS HG2 H 1.40 . 2 1060 89 89 LYS HG3 H 1.50 . 2 1061 89 89 LYS C C 179.07 . 1 1062 89 89 LYS CA C 58.648 . 1 1063 89 89 LYS CB C 31.962 . 1 1064 89 89 LYS CD C 28.594 . 1 1065 89 89 LYS CE C 42.14 . 1 1066 89 89 LYS CG C 25.975 . 1 1067 89 89 LYS N N 115.61 . 1 1068 90 90 VAL H H 6.846 . 1 1069 90 90 VAL HA H 3.23 . 1 1070 90 90 VAL HB H 1.86 . 1 1071 90 90 VAL HG1 H 0.78 . 2 1072 90 90 VAL HG2 H 0.75 . 2 1073 90 90 VAL C C 177.10 . 1 1074 90 90 VAL CA C 65.87 . 1 1075 90 90 VAL CB C 30.88 . 1 1076 90 90 VAL CG1 C 23.92 . 2 1077 90 90 VAL CG2 C 23.92 . 2 1078 90 90 VAL N N 117.56 . 1 1079 91 91 LYS H H 7.850 . 1 1080 91 91 LYS HA H 3.43 . 1 1081 91 91 LYS HB2 H 1.85 . 2 1082 91 91 LYS HB3 H 1.66 . 2 1083 91 91 LYS HD2 H 1.474 . 2 1084 91 91 LYS HD3 H 1.474 . 2 1085 91 91 LYS HE2 H 2.99 . 2 1086 91 91 LYS HE3 H 2.99 . 2 1087 91 91 LYS HG2 H 1.328 . 2 1088 91 91 LYS HG3 H 0.793 . 2 1089 91 91 LYS C C 178.42 . 1 1090 91 91 LYS CA C 61.028 . 1 1091 91 91 LYS CB C 32.387 . 1 1092 91 91 LYS CD C 30.234 . 1 1093 91 91 LYS CE C 42.008 . 1 1094 91 91 LYS CG C 27.52 . 1 1095 91 91 LYS N N 118.75 . 1 1096 92 92 GLU H H 7.282 . 1 1097 92 92 GLU HA H 3.99 . 1 1098 92 92 GLU HB2 H 2.00 . 2 1099 92 92 GLU HB3 H 2.00 . 2 1100 92 92 GLU HG2 H 2.06 . 2 1101 92 92 GLU HG3 H 2.30 . 2 1102 92 92 GLU C C 179.38 . 1 1103 92 92 GLU CA C 59.030 . 1 1104 92 92 GLU CB C 29.841 . 1 1105 92 92 GLU CG C 35.93 . 1 1106 92 92 GLU N N 115.375 . 1 1107 93 93 LYS H H 7.343 . 1 1108 93 93 LYS HA H 3.80 . 1 1109 93 93 LYS HB2 H 1.09 . 2 1110 93 93 LYS HB3 H 0.286 . 2 1111 93 93 LYS HD2 H 1.36 . 2 1112 93 93 LYS HD3 H 1.487 . 2 1113 93 93 LYS HE2 H 2.90 . 2 1114 93 93 LYS HE3 H 3.00 . 2 1115 93 93 LYS HG2 H 1.36 . 2 1116 93 93 LYS HG3 H 1.05 . 2 1117 93 93 LYS C C 178.31 . 1 1118 93 93 LYS CA C 56.97 . 1 1119 93 93 LYS CB C 30.74 . 1 1120 93 93 LYS CD C 27.608 . 1 1121 93 93 LYS CE C 42.252 . 1 1122 93 93 LYS CG C 24.4 . 1 1123 93 93 LYS N N 118.37 . 1 1124 94 94 LEU H H 8.000 . 1 1125 94 94 LEU HA H 4.36 . 1 1126 94 94 LEU HB2 H 1.678 . 2 1127 94 94 LEU HB3 H 1.678 . 2 1128 94 94 LEU HD1 H 0.868 . 1 1129 94 94 LEU HD2 H 1.21 . 1 1130 94 94 LEU HG H 1.71 . 1 1131 94 94 LEU C C 177.35 . 1 1132 94 94 LEU CA C 54.765 . 1 1133 94 94 LEU CB C 42.796 . 1 1134 94 94 LEU CD1 C 26.8 . 1 1135 94 94 LEU CD2 C 23.5 . 1 1136 94 94 LEU CG C 26.8 . 1 1137 94 94 LEU N N 115.60 . 1 1138 95 95 GLY H H 7.601 . 1 1139 95 95 GLY HA2 H 3.83 . 2 1140 95 95 GLY HA3 H 3.95 . 2 1141 95 95 GLY C C 174.79 . 1 1142 95 95 GLY CA C 46.55 . 1 1143 95 95 GLY N N 108.54 . 1 1144 96 96 VAL H H 7.957 . 1 1145 96 96 VAL HA H 3.94 . 1 1146 96 96 VAL HB H 1.80 . 1 1147 96 96 VAL HG1 H 0.808 . 2 1148 96 96 VAL HG2 H 0.808 . 2 1149 96 96 VAL C C 175.54 . 1 1150 96 96 VAL CA C 62.314 . 1 1151 96 96 VAL CB C 32.155 . 1 1152 96 96 VAL CG1 C 21.4 . 2 1153 96 96 VAL CG2 C 21.4 . 2 1154 96 96 VAL N N 119.49 . 1 1155 97 97 LYS H H 8.293 . 1 1156 97 97 LYS HA H 4.21 . 1 1157 97 97 LYS HB2 H 1.65 . 2 1158 97 97 LYS HB3 H 1.626 . 2 1159 97 97 LYS HD2 H 1.47 . 2 1160 97 97 LYS HD3 H 1.47 . 2 1161 97 97 LYS HE2 H 2.96 . 2 1162 97 97 LYS HE3 H 2.96 . 2 1163 97 97 LYS HG2 H 1.355 . 2 1164 97 97 LYS HG3 H 1.396 . 2 1165 97 97 LYS C C 176.29 . 1 1166 97 97 LYS CA C 56.174 . 1 1167 97 97 LYS CB C 33.2 . 1 1168 97 97 LYS CD C 29.03 . 1 1169 97 97 LYS CE C 42.104 . 1 1170 97 97 LYS CG C 24.8 . 1 1171 97 97 LYS N N 126.12 . 1 1172 98 98 LEU H H 8.315 . 1 1173 98 98 LEU HA H 4.24 . 1 1174 98 98 LEU HB2 H 1.43 . 2 1175 98 98 LEU HB3 H 1.52 . 2 1176 98 98 LEU HD1 H 0.84 . 2 1177 98 98 LEU HD2 H 0.767 . 2 1178 98 98 LEU HG H 1.52 . 2 1179 98 98 LEU C C 176.93 . 1 1180 98 98 LEU CA C 54.8 . 1 1181 98 98 LEU CB C 42.217 . 1 1182 98 98 LEU CD1 C 24.8 . 2 1183 98 98 LEU CD2 C 23.2 . 2 1184 98 98 LEU CG C 26.66 . 1 1185 98 98 LEU N N 124.17 . 1 1186 99 99 GLU H H 8.375 . 1 1187 99 99 GLU HA H 4.175 . 1 1188 99 99 GLU HB2 H 1.81 . 2 1189 99 99 GLU HB3 H 1.86 . 2 1190 99 99 GLU HG2 H 2.13 . 2 1191 99 99 GLU HG3 H 2.13 . 2 1192 99 99 GLU C C 176.035 . 1 1193 99 99 GLU CA C 56.352 . 1 1194 99 99 GLU CB C 30.46 . 1 1195 99 99 GLU CG C 36.1 . 1 1196 99 99 GLU N N 122.01 . 1 1197 100 100 HIS H H 8.35 . 1 1198 100 100 HIS HA H 4.565 . 1 1199 100 100 HIS HB2 H 3.09 . 2 1200 100 100 HIS HB3 H 3.09 . 2 1201 100 100 HIS C C 173.88 . 1 1202 100 100 HIS CA C 56.05 . 1 1203 100 100 HIS CB C 30.144 . 1 1204 100 100 HIS N N 120.245 . 1 1205 101 101 HIS H H 8.134 . 1 1206 101 101 HIS HA H 4.41 . 1 1207 101 101 HIS HB2 H 3.08 . 2 1208 101 101 HIS HB3 H 3.08 . 2 1209 101 101 HIS CA C 57.29 . 1 1210 101 101 HIS CB C 31.45 . 1 1211 101 101 HIS N N 125.366 . 1 stop_ save_