data_15386 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of PefI protein from Salmonella typhimurium. Northeast Structural Genomics target StR82. ; _BMRB_accession_number 15386 _BMRB_flat_file_name bmr15386.str _Entry_type original _Submission_date 2007-07-17 _Accession_date 2007-07-17 _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 Aramini James M. . 2 Rossi Paolo . . 3 Wang Huang . . 4 Nwosu Chioma . . 5 Cunningham Kellie . . 6 Ma Li-Chung . . 7 Xiao Rong . . 8 Liu Jinfeng . . 9 Baran Micheal C. . 10 Swapna Gurla VT . 11 Acton Thomas B. . 12 Rost Burkhard . . 13 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" 412 "13C chemical shifts" 317 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-18 update BMRB 'update entry citation' 2009-06-18 update BMRB 'added time domain data' 2007-08-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution NMR structure of the plasmid-encoded fimbriae regulatory protein PefI from Salmonella enterica serovar Typhimurium.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20979070 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aramini James M. . 2 Rossi Paolo . . 3 Cort John R. . 4 Ma Li-Chung . . 5 Xiao Rong . . 6 Acton Thomas B. . 7 Montelione Gaetano T. . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 79 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 335 _Page_last 339 _Year 2011 _Details . loop_ _Keyword NMR solution structure winged-HTH stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name str82 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label str82 $Str82 stop_ _System_molecular_weight 8689.014 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'transcription regulatory protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Str82 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Str82 _Molecular_mass 8689.014 _Mol_thiol_state 'all free' loop_ _Biological_function 'transcription regulatory protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; MSESIVTKIISIVQERQNMD DGAPVKTRDIADAAGLSIYQ VRLYLEQLHDVGVLEKVNAG KGVPGLWRLLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 GLU 4 SER 5 ILE 6 VAL 7 THR 8 LYS 9 ILE 10 ILE 11 SER 12 ILE 13 VAL 14 GLN 15 GLU 16 ARG 17 GLN 18 ASN 19 MET 20 ASP 21 ASP 22 GLY 23 ALA 24 PRO 25 VAL 26 LYS 27 THR 28 ARG 29 ASP 30 ILE 31 ALA 32 ASP 33 ALA 34 ALA 35 GLY 36 LEU 37 SER 38 ILE 39 TYR 40 GLN 41 VAL 42 ARG 43 LEU 44 TYR 45 LEU 46 GLU 47 GLN 48 LEU 49 HIS 50 ASP 51 VAL 52 GLY 53 VAL 54 LEU 55 GLU 56 LYS 57 VAL 58 ASN 59 ALA 60 GLY 61 LYS 62 GLY 63 VAL 64 PRO 65 GLY 66 LEU 67 TRP 68 ARG 69 LEU 70 LEU 71 GLU 72 HIS 73 HIS 74 HIS 75 HIS 76 HIS 77 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-09 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 2JT1 "Solution Nmr Structure Of Pefi (Plasmid-Encoded Fimbriae Regulatory) Protein From Salmonella Typhimurium. Northeast Structural " 100.00 77 100.00 100.00 2.33e-47 DBJ BAJ39680 "plasmid-encoded fimbriae [Salmonella enterica subsp. enterica serovar Typhimurium str. T000240]" 90.91 70 100.00 100.00 9.25e-42 EMBL CAQ51408 "regulator [Salmonella enterica subsp. enterica serovar Typhimurium]" 90.91 70 100.00 100.00 9.25e-42 EMBL CBA11337 "plasmid-encoded fimbriae [Salmonella enterica subsp. enterica serovar Typhimurium]" 90.91 70 100.00 100.00 9.25e-42 EMBL CCF76797 "plasmid-encoded fimbriae [Salmonella enterica subsp. enterica serovar Typhimurium str. SL1344]" 90.91 70 100.00 100.00 9.25e-42 EMBL CCW77296 "plasmid-encoded fimbriae; regulatory [Salmonella enterica subsp. enterica serovar Typhimurium str. DT104]" 90.91 70 100.00 100.00 9.25e-42 EMBL CDM74116 "plasmid-encoded fimbria (plasmid) [Salmonella enterica subsp. enterica serovar Typhimurium]" 90.91 70 100.00 100.00 9.25e-42 GB AAC36964 "pefI [Salmonella enterica subsp. enterica serovar Typhimurium]" 90.91 70 100.00 100.00 9.25e-42 GB AAL23517 "plasmid-encoded fimbriae; regulatory [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 90.91 70 100.00 100.00 9.25e-42 GB ACY86448 "plasmid-encoded fimbriae; regulatory [Salmonella enterica subsp. enterica serovar Typhimurium str. 14028S]" 90.91 70 100.00 100.00 9.25e-42 GB ADX20475 "plasmid-encoded fimbriae [Salmonella enterica subsp. enterica serovar Typhimurium str. ST4/74]" 90.91 70 100.00 100.00 9.25e-42 GB AEF10470 "plasmid-encoded fimbriae; regulatory [Salmonella enterica subsp. enterica serovar Typhimurium str. UK-1]" 90.91 70 100.00 100.00 9.25e-42 REF NP_490505 "regulator [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 90.91 70 100.00 100.00 9.25e-42 REF WP_000004313 "regulator [Salmonella enterica]" 90.91 70 100.00 100.00 9.25e-42 REF WP_050195597 "regulator [Salmonella enterica]" 90.91 70 98.57 98.57 1.37e-40 REF YP_003264374 "plasmid-encoded fimbriae (plasmid) [Salmonella enterica subsp. enterica serovar Typhimurium]" 90.91 70 100.00 100.00 9.25e-42 REF YP_008997526 "plasmid-encoded fimbriae (plasmid) [Salmonella enterica subsp. enterica serovar Typhimurium]" 90.91 70 100.00 100.00 9.25e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Str82 'Salmonella typhimurium' 602 Bacteria . Salmonella typhimurium stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $Str82 'recombinant technology' . Escherichia coli BL21(DE3)MGK StR82-21.1 'pET21 vector' 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 $Str82 0.72 mM '[U-100% 13C; U-100% 15N]' 'ammonium acetate' 20 mM 'natural abundance' 'sodium chloride' 450 mM 'natural abundance' DTT 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 95 % . D2O 5 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Str82 0.46 mM '[U-5% 13C; U-100% 15N]' 'ammonium acetate' 20 mM 'natural abundance' 'sodium chloride' 450 mM 'natural abundance' DTT 10 mM 'natural abundance' 'calcium chloride' 5 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 2.4.0 loop_ _Vendor _Address _Electronic_address 'Zimmerman, Moseley, Kulikowski and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_AutoStructure _Saveframe_category software _Name AutoStruct _Version 2.1.1 loop_ _Vendor _Address _Electronic_address 'Huang, Tejero, Powers and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_PDBStat _Saveframe_category software _Name PDBStat _Version 5.0 loop_ _Vendor _Address _Electronic_address 'Tejero and Montelione' . . stop_ loop_ _Task 'PDB analysis' stop_ _Details . save_ save_Procheck _Saveframe_category software _Name Procheck _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Th' . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_MolProbity _Saveframe_category software _Name MolProbity _Version . loop_ _Vendor _Address _Electronic_address Richardson . . stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2K-2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structure visualization' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_(aliph)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (aliph)' _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_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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_HN(CO)CACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_simultaneous_CN-NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simultaneous CN-NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_CCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_(arom)_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (arom)' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_stereospecific_Leu/Val_methyl_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC stereospecific Leu/Val methyl' _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 (aliph)' _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 HN(CA)CO' _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 HN(CO)CACB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D simultaneous CN-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spectrometer_expt_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC (arom)' _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' 450 . mM pH 5.5 . 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 . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect cylindrical 'separate tube (no insert) not similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) not similar to the experimental sample tube' parallel 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect cylindrical other parallel 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC (aliph)' '3D HNCO' '3D simultaneous CN-NOESY' '2D 1H-13C HSQC (arom)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name str82 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER HA H 4.126 0.02 1 2 2 2 SER HB2 H 3.982 0.02 2 3 2 2 SER HB3 H 3.983 0.02 2 4 2 2 SER CA C 57.564 0.2 1 5 2 2 SER CB C 63.953 0.2 1 6 3 3 GLU HA H 4.408 0.02 1 7 3 3 GLU HB2 H 2.092 0.02 2 8 3 3 GLU HB3 H 1.988 0.02 2 9 3 3 GLU HG2 H 2.307 0.02 2 10 3 3 GLU HG3 H 2.307 0.02 2 11 3 3 GLU C C 176.658 0.2 1 12 3 3 GLU CA C 56.802 0.2 1 13 3 3 GLU CB C 30.674 0.2 1 14 3 3 GLU CG C 36.300 0.2 1 15 4 4 SER H H 8.650 0.02 1 16 4 4 SER HA H 4.463 0.02 1 17 4 4 SER HB2 H 4.096 0.02 2 18 4 4 SER HB3 H 3.955 0.02 2 19 4 4 SER C C 175.949 0.2 1 20 4 4 SER CA C 58.557 0.2 1 21 4 4 SER CB C 63.834 0.2 1 22 4 4 SER N N 118.042 0.2 1 23 5 5 ILE H H 8.404 0.02 1 24 5 5 ILE HA H 3.902 0.02 1 25 5 5 ILE HB H 1.704 0.02 1 26 5 5 ILE HD1 H 0.869 0.02 1 27 5 5 ILE HG12 H 1.262 0.02 2 28 5 5 ILE HG13 H 1.148 0.02 2 29 5 5 ILE HG2 H 0.384 0.02 1 30 5 5 ILE C C 176.608 0.2 1 31 5 5 ILE CA C 62.662 0.2 1 32 5 5 ILE CB C 37.622 0.2 1 33 5 5 ILE CD1 C 13.053 0.2 1 34 5 5 ILE CG1 C 29.087 0.2 1 35 5 5 ILE CG2 C 17.734 0.2 1 36 5 5 ILE N N 124.711 0.2 1 37 6 6 VAL H H 7.602 0.02 1 38 6 6 VAL HA H 3.293 0.02 1 39 6 6 VAL HB H 2.029 0.02 1 40 6 6 VAL HG1 H 0.950 0.02 1 41 6 6 VAL HG2 H 0.997 0.02 1 42 6 6 VAL C C 177.088 0.2 1 43 6 6 VAL CA C 67.180 0.2 1 44 6 6 VAL CB C 31.517 0.2 1 45 6 6 VAL CG1 C 22.019 0.2 1 46 6 6 VAL CG2 C 23.052 0.2 1 47 6 6 VAL N N 119.974 0.2 1 48 7 7 THR H H 7.515 0.02 1 49 7 7 THR HA H 3.823 0.02 1 50 7 7 THR HB H 4.239 0.02 1 51 7 7 THR HG2 H 1.255 0.02 1 52 7 7 THR C C 176.978 0.2 1 53 7 7 THR CA C 66.257 0.2 1 54 7 7 THR CB C 68.410 0.2 1 55 7 7 THR CG2 C 22.394 0.2 1 56 7 7 THR N N 114.177 0.2 1 57 8 8 LYS H H 7.807 0.02 1 58 8 8 LYS HA H 4.066 0.02 1 59 8 8 LYS HB2 H 1.970 0.02 2 60 8 8 LYS HB3 H 1.947 0.02 2 61 8 8 LYS HD2 H 1.687 0.02 2 62 8 8 LYS HD3 H 1.687 0.02 2 63 8 8 LYS HE2 H 2.920 0.02 2 64 8 8 LYS HE3 H 2.920 0.02 2 65 8 8 LYS HG2 H 1.474 0.02 2 66 8 8 LYS HG3 H 1.388 0.02 2 67 8 8 LYS C C 178.733 0.2 1 68 8 8 LYS CA C 59.338 0.2 1 69 8 8 LYS CB C 32.002 0.2 1 70 8 8 LYS CD C 29.090 0.2 1 71 8 8 LYS CE C 42.072 0.2 1 72 8 8 LYS CG C 24.684 0.2 1 73 8 8 LYS N N 123.387 0.2 1 74 9 9 ILE H H 8.288 0.02 1 75 9 9 ILE HA H 3.421 0.02 1 76 9 9 ILE HB H 1.873 0.02 1 77 9 9 ILE HD1 H 0.502 0.02 1 78 9 9 ILE HG12 H 1.578 0.02 2 79 9 9 ILE HG13 H 0.733 0.02 2 80 9 9 ILE HG2 H 0.528 0.02 1 81 9 9 ILE C C 177.187 0.2 1 82 9 9 ILE CA C 65.772 0.2 1 83 9 9 ILE CB C 37.183 0.2 1 84 9 9 ILE CD1 C 13.877 0.2 1 85 9 9 ILE CG1 C 29.432 0.2 1 86 9 9 ILE CG2 C 17.100 0.2 1 87 9 9 ILE N N 119.543 0.2 1 88 10 10 ILE H H 8.073 0.02 1 89 10 10 ILE HA H 3.305 0.02 1 90 10 10 ILE HB H 1.863 0.02 1 91 10 10 ILE HD1 H 0.806 0.02 1 92 10 10 ILE HG12 H 1.836 0.02 2 93 10 10 ILE HG13 H 0.717 0.02 2 94 10 10 ILE HG2 H 0.856 0.02 1 95 10 10 ILE C C 177.308 0.2 1 96 10 10 ILE CA C 66.704 0.2 1 97 10 10 ILE CB C 37.840 0.2 1 98 10 10 ILE CD1 C 13.801 0.2 1 99 10 10 ILE CG1 C 29.746 0.2 1 100 10 10 ILE CG2 C 17.153 0.2 1 101 10 10 ILE N N 119.219 0.2 1 102 11 11 SER H H 7.861 0.02 1 103 11 11 SER HA H 4.250 0.02 1 104 11 11 SER HB2 H 4.050 0.02 2 105 11 11 SER HB3 H 4.050 0.02 2 106 11 11 SER C C 176.918 0.2 1 107 11 11 SER CA C 61.911 0.2 1 108 11 11 SER CB C 62.998 0.2 1 109 11 11 SER N N 113.959 0.2 1 110 12 12 ILE H H 8.250 0.02 1 111 12 12 ILE HA H 3.801 0.02 1 112 12 12 ILE HB H 1.990 0.02 1 113 12 12 ILE HD1 H 0.741 0.02 1 114 12 12 ILE HG12 H 1.837 0.02 2 115 12 12 ILE HG13 H 1.038 0.02 2 116 12 12 ILE HG2 H 0.894 0.02 1 117 12 12 ILE C C 178.130 0.2 1 118 12 12 ILE CA C 65.023 0.2 1 119 12 12 ILE CB C 38.195 0.2 1 120 12 12 ILE CD1 C 14.524 0.2 1 121 12 12 ILE CG1 C 29.079 0.2 1 122 12 12 ILE CG2 C 18.313 0.2 1 123 12 12 ILE N N 123.767 0.2 1 124 13 13 VAL H H 8.308 0.02 1 125 13 13 VAL HA H 3.435 0.02 1 126 13 13 VAL HB H 2.095 0.02 1 127 13 13 VAL HG1 H 0.941 0.02 1 128 13 13 VAL HG2 H 0.875 0.02 1 129 13 13 VAL C C 177.283 0.2 1 130 13 13 VAL CA C 67.693 0.2 1 131 13 13 VAL CB C 31.139 0.2 1 132 13 13 VAL CG1 C 22.325 0.2 1 133 13 13 VAL CG2 C 23.005 0.2 1 134 13 13 VAL N N 120.066 0.2 1 135 14 14 GLN H H 8.612 0.02 1 136 14 14 GLN HA H 3.831 0.02 1 137 14 14 GLN HB2 H 2.208 0.02 2 138 14 14 GLN HB3 H 2.148 0.02 2 139 14 14 GLN HE21 H 7.373 0.02 1 140 14 14 GLN HE22 H 6.899 0.02 1 141 14 14 GLN HG2 H 2.315 0.02 2 142 14 14 GLN HG3 H 2.315 0.02 2 143 14 14 GLN C C 178.256 0.2 1 144 14 14 GLN CA C 59.660 0.2 1 145 14 14 GLN CB C 29.456 0.2 1 146 14 14 GLN CD C 179.843 0.2 1 147 14 14 GLN CG C 34.152 0.2 1 148 14 14 GLN N N 118.099 0.2 1 149 14 14 GLN NE2 N 112.194 0.2 1 150 15 15 GLU H H 8.378 0.02 1 151 15 15 GLU HA H 4.110 0.02 1 152 15 15 GLU HB2 H 2.201 0.02 2 153 15 15 GLU HB3 H 2.152 0.02 2 154 15 15 GLU HG2 H 2.405 0.02 2 155 15 15 GLU HG3 H 2.306 0.02 2 156 15 15 GLU C C 179.659 0.2 1 157 15 15 GLU CA C 59.476 0.2 1 158 15 15 GLU CB C 29.725 0.2 1 159 15 15 GLU CG C 36.361 0.2 1 160 15 15 GLU N N 118.580 0.2 1 161 16 16 ARG H H 8.439 0.02 1 162 16 16 ARG HA H 4.157 0.02 1 163 16 16 ARG HB2 H 2.089 0.02 2 164 16 16 ARG HB3 H 2.022 0.02 2 165 16 16 ARG HD2 H 3.261 0.02 2 166 16 16 ARG HD3 H 3.158 0.02 2 167 16 16 ARG HE H 7.804 0.02 1 168 16 16 ARG HG2 H 1.878 0.02 2 169 16 16 ARG HG3 H 1.722 0.02 2 170 16 16 ARG C C 179.276 0.2 1 171 16 16 ARG CA C 58.141 0.2 1 172 16 16 ARG CB C 29.434 0.2 1 173 16 16 ARG CD C 42.212 0.2 1 174 16 16 ARG CG C 27.416 0.2 1 175 16 16 ARG N N 118.688 0.2 1 176 16 16 ARG NE N 83.84 0.2 1 177 17 17 GLN H H 8.861 0.02 1 178 17 17 GLN HA H 4.236 0.02 1 179 17 17 GLN HB2 H 2.322 0.02 2 180 17 17 GLN HB3 H 2.029 0.02 2 181 17 17 GLN HE21 H 7.181 0.02 1 182 17 17 GLN HE22 H 7.026 0.02 1 183 17 17 GLN HG2 H 2.497 0.02 2 184 17 17 GLN HG3 H 2.497 0.02 2 185 17 17 GLN C C 178.736 0.2 1 186 17 17 GLN CA C 59.683 0.2 1 187 17 17 GLN CB C 29.960 0.2 1 188 17 17 GLN CD C 179.841 0.2 1 189 17 17 GLN CG C 35.013 0.2 1 190 17 17 GLN N N 120.427 0.2 1 191 17 17 GLN NE2 N 109.177 0.2 1 192 18 18 ASN H H 8.017 0.02 1 193 18 18 ASN HA H 4.605 0.02 1 194 18 18 ASN HB2 H 3.009 0.02 2 195 18 18 ASN HB3 H 2.941 0.02 2 196 18 18 ASN HD21 H 7.729 0.02 1 197 18 18 ASN HD22 H 7.034 0.02 1 198 18 18 ASN C C 177.906 0.2 1 199 18 18 ASN CA C 55.375 0.2 1 200 18 18 ASN CB C 38.383 0.2 1 201 18 18 ASN CG C 176.518 0.2 1 202 18 18 ASN N N 117.033 0.2 1 203 18 18 ASN ND2 N 112.236 0.2 1 204 19 19 MET H H 7.994 0.02 1 205 19 19 MET HA H 4.372 0.02 1 206 19 19 MET HB2 H 2.232 0.02 2 207 19 19 MET HB3 H 2.232 0.02 2 208 19 19 MET HG2 H 2.806 0.02 2 209 19 19 MET HG3 H 2.730 0.02 2 210 19 19 MET C C 176.518 0.2 1 211 19 19 MET CA C 57.623 0.2 1 212 19 19 MET CB C 33.248 0.2 1 213 19 19 MET CG C 32.010 0.2 1 214 19 19 MET N N 119.320 0.2 1 215 20 20 ASP H H 7.800 0.02 1 216 20 20 ASP HA H 4.990 0.02 1 217 20 20 ASP HB2 H 3.021 0.02 2 218 20 20 ASP HB3 H 2.565 0.02 2 219 20 20 ASP C C 176.082 0.2 1 220 20 20 ASP CA C 53.796 0.2 1 221 20 20 ASP CB C 40.409 0.2 1 222 20 20 ASP N N 119.127 0.2 1 223 21 21 ASP H H 8.136 0.02 1 224 21 21 ASP HA H 4.497 0.02 1 225 21 21 ASP HB2 H 3.000 0.02 2 226 21 21 ASP HB3 H 2.633 0.02 2 227 21 21 ASP C C 176.264 0.2 1 228 21 21 ASP CA C 55.508 0.2 1 229 21 21 ASP CB C 40.063 0.2 1 230 21 21 ASP N N 118.276 0.2 1 231 22 22 GLY H H 8.728 0.02 1 232 22 22 GLY HA2 H 4.189 0.02 2 233 22 22 GLY HA3 H 3.683 0.02 2 234 22 22 GLY C C 174.304 0.2 1 235 22 22 GLY CA C 45.629 0.2 1 236 22 22 GLY N N 105.878 0.2 1 237 23 23 ALA H H 7.473 0.02 1 238 23 23 ALA HA H 4.519 0.02 1 239 23 23 ALA HB H 1.541 0.02 1 240 23 23 ALA C C 174.065 0.2 1 241 23 23 ALA CA C 51.142 0.2 1 242 23 23 ALA CB C 18.283 0.2 1 243 23 23 ALA N N 125.323 0.2 1 244 24 24 PRO HA H 4.590 0.02 1 245 24 24 PRO HB2 H 1.882 0.02 2 246 24 24 PRO HB3 H 1.828 0.02 2 247 24 24 PRO HD2 H 3.853 0.02 2 248 24 24 PRO HD3 H 3.652 0.02 2 249 24 24 PRO HG2 H 1.997 0.02 2 250 24 24 PRO HG3 H 1.871 0.02 2 251 24 24 PRO C C 175.253 0.2 1 252 24 24 PRO CA C 62.186 0.2 1 253 24 24 PRO CB C 32.931 0.2 1 254 24 24 PRO CD C 49.816 0.2 1 255 24 24 PRO CG C 27.755 0.2 1 256 25 25 VAL H H 9.334 0.02 1 257 25 25 VAL HA H 4.378 0.02 1 258 25 25 VAL HB H 2.104 0.02 1 259 25 25 VAL HG1 H 1.143 0.02 1 260 25 25 VAL HG2 H 1.221 0.02 1 261 25 25 VAL C C 176.439 0.2 1 262 25 25 VAL CA C 61.482 0.2 1 263 25 25 VAL CB C 34.781 0.2 1 264 25 25 VAL CG1 C 22.791 0.2 1 265 25 25 VAL CG2 C 22.609 0.2 1 266 25 25 VAL N N 120.408 0.2 1 267 26 26 LYS H H 9.300 0.02 1 268 26 26 LYS HA H 4.982 0.02 1 269 26 26 LYS HB2 H 2.163 0.02 2 270 26 26 LYS HB3 H 1.842 0.02 2 271 26 26 LYS HD2 H 1.810 0.02 2 272 26 26 LYS HD3 H 1.748 0.02 2 273 26 26 LYS HE2 H 3.058 0.02 2 274 26 26 LYS HE3 H 3.058 0.02 2 275 26 26 LYS HG2 H 1.697 0.02 2 276 26 26 LYS HG3 H 1.587 0.02 2 277 26 26 LYS C C 179.008 0.2 1 278 26 26 LYS CA C 56.908 0.2 1 279 26 26 LYS CB C 34.071 0.2 1 280 26 26 LYS CD C 29.651 0.2 1 281 26 26 LYS CE C 42.029 0.2 1 282 26 26 LYS CG C 25.579 0.2 1 283 26 26 LYS N N 126.177 0.2 1 284 27 27 THR H H 8.618 0.02 1 285 27 27 THR HA H 3.662 0.02 1 286 27 27 THR HB H 4.434 0.02 1 287 27 27 THR HG2 H 1.214 0.02 1 288 27 27 THR C C 176.442 0.2 1 289 27 27 THR CA C 67.591 0.2 1 290 27 27 THR CB C 68.868 0.2 1 291 27 27 THR CG2 C 23.464 0.2 1 292 27 27 THR N N 119.020 0.2 1 293 28 28 ARG H H 9.288 0.02 1 294 28 28 ARG HA H 3.879 0.02 1 295 28 28 ARG HB2 H 2.045 0.02 2 296 28 28 ARG HB3 H 1.757 0.02 2 297 28 28 ARG HD2 H 3.305 0.02 2 298 28 28 ARG HD3 H 3.249 0.02 2 299 28 28 ARG HG2 H 1.804 0.02 2 300 28 28 ARG HG3 H 1.684 0.02 2 301 28 28 ARG C C 176.884 0.2 1 302 28 28 ARG CA C 59.431 0.2 1 303 28 28 ARG CB C 29.953 0.2 1 304 28 28 ARG CD C 43.326 0.2 1 305 28 28 ARG CG C 26.615 0.2 1 306 28 28 ARG N N 119.100 0.2 1 307 29 29 ASP H H 6.907 0.02 1 308 29 29 ASP HA H 4.550 0.02 1 309 29 29 ASP HB2 H 2.841 0.02 2 310 29 29 ASP HB3 H 2.632 0.02 2 311 29 29 ASP C C 179.050 0.2 1 312 29 29 ASP CA C 57.262 0.2 1 313 29 29 ASP CB C 40.191 0.2 1 314 29 29 ASP N N 117.490 0.2 1 315 30 30 ILE H H 7.554 0.02 1 316 30 30 ILE HA H 3.595 0.02 1 317 30 30 ILE HB H 1.886 0.02 1 318 30 30 ILE HD1 H 0.599 0.02 1 319 30 30 ILE HG12 H 1.839 0.02 2 320 30 30 ILE HG13 H 0.621 0.02 2 321 30 30 ILE HG2 H 0.743 0.02 1 322 30 30 ILE C C 176.907 0.2 1 323 30 30 ILE CA C 65.002 0.2 1 324 30 30 ILE CB C 37.999 0.2 1 325 30 30 ILE CD1 C 15.391 0.2 1 326 30 30 ILE CG1 C 29.091 0.2 1 327 30 30 ILE CG2 C 18.596 0.2 1 328 30 30 ILE N N 120.978 0.2 1 329 31 31 ALA H H 8.269 0.02 1 330 31 31 ALA HA H 3.720 0.02 1 331 31 31 ALA HB H 1.465 0.02 1 332 31 31 ALA C C 179.170 0.2 1 333 31 31 ALA CA C 56.354 0.2 1 334 31 31 ALA CB C 17.843 0.2 1 335 31 31 ALA N N 121.171 0.2 1 336 32 32 ASP H H 8.293 0.02 1 337 32 32 ASP HA H 4.422 0.02 1 338 32 32 ASP HB2 H 2.814 0.02 2 339 32 32 ASP HB3 H 2.728 0.02 2 340 32 32 ASP C C 179.136 0.2 1 341 32 32 ASP CA C 57.109 0.2 1 342 32 32 ASP CB C 40.523 0.2 1 343 32 32 ASP N N 116.467 0.2 1 344 33 33 ALA H H 7.536 0.02 1 345 33 33 ALA HA H 4.222 0.02 1 346 33 33 ALA HB H 1.529 0.02 1 347 33 33 ALA C C 179.056 0.2 1 348 33 33 ALA CA C 54.469 0.2 1 349 33 33 ALA CB C 19.085 0.2 1 350 33 33 ALA N N 120.859 0.2 1 351 34 34 ALA H H 8.296 0.02 1 352 34 34 ALA HA H 4.101 0.02 1 353 34 34 ALA HB H 1.243 0.02 1 354 34 34 ALA C C 176.912 0.2 1 355 34 34 ALA CA C 52.380 0.2 1 356 34 34 ALA CB C 18.817 0.2 1 357 34 34 ALA N N 118.203 0.2 1 358 35 35 GLY H H 7.911 0.02 1 359 35 35 GLY HA2 H 3.968 0.02 2 360 35 35 GLY HA3 H 3.968 0.02 2 361 35 35 GLY C C 174.374 0.2 1 362 35 35 GLY CA C 46.388 0.2 1 363 35 35 GLY N N 107.752 0.2 1 364 36 36 LEU H H 7.758 0.02 1 365 36 36 LEU HA H 4.887 0.02 1 366 36 36 LEU HB2 H 1.699 0.02 2 367 36 36 LEU HB3 H 1.334 0.02 2 368 36 36 LEU HD1 H 0.784 0.02 1 369 36 36 LEU HD2 H 0.966 0.02 1 370 36 36 LEU HG H 1.536 0.02 1 371 36 36 LEU C C 175.941 0.2 1 372 36 36 LEU CA C 52.443 0.2 1 373 36 36 LEU CB C 47.885 0.2 1 374 36 36 LEU CD1 C 26.618 0.2 1 375 36 36 LEU CD2 C 22.855 0.2 1 376 36 36 LEU CG C 26.364 0.2 1 377 36 36 LEU N N 118.719 0.2 1 378 37 37 SER H H 8.603 0.02 1 379 37 37 SER HA H 4.565 0.02 1 380 37 37 SER HB2 H 4.409 0.02 2 381 37 37 SER HB3 H 4.105 0.02 2 382 37 37 SER C C 175.512 0.2 1 383 37 37 SER CA C 57.262 0.2 1 384 37 37 SER CB C 65.155 0.2 1 385 37 37 SER N N 115.095 0.2 1 386 38 38 ILE H H 8.822 0.02 1 387 38 38 ILE HA H 3.650 0.02 1 388 38 38 ILE HB H 1.858 0.02 1 389 38 38 ILE HD1 H 0.868 0.02 1 390 38 38 ILE HG12 H 1.492 0.02 2 391 38 38 ILE HG13 H 1.167 0.02 2 392 38 38 ILE HG2 H 0.854 0.02 1 393 38 38 ILE C C 176.849 0.2 1 394 38 38 ILE CA C 64.557 0.2 1 395 38 38 ILE CB C 37.451 0.2 1 396 38 38 ILE CD1 C 13.086 0.2 1 397 38 38 ILE CG1 C 29.180 0.2 1 398 38 38 ILE CG2 C 17.196 0.2 1 399 38 38 ILE N N 122.026 0.2 1 400 39 39 TYR H H 7.839 0.02 1 401 39 39 TYR HA H 4.112 0.02 1 402 39 39 TYR HB2 H 3.122 0.02 2 403 39 39 TYR HB3 H 2.971 0.02 2 404 39 39 TYR HD1 H 7.116 0.02 3 405 39 39 TYR HD2 H 7.116 0.02 3 406 39 39 TYR HE1 H 6.871 0.02 3 407 39 39 TYR HE2 H 6.871 0.02 3 408 39 39 TYR C C 177.703 0.2 1 409 39 39 TYR CA C 60.856 0.2 1 410 39 39 TYR CB C 38.402 0.2 1 411 39 39 TYR CD1 C 133.142 0.2 3 412 39 39 TYR CD2 C 133.142 0.2 3 413 39 39 TYR CE1 C 118.460 0.2 3 414 39 39 TYR CE2 C 118.460 0.2 3 415 39 39 TYR N N 118.759 0.2 1 416 40 40 GLN H H 7.687 0.02 1 417 40 40 GLN HA H 3.865 0.02 1 418 40 40 GLN HB2 H 2.303 0.02 2 419 40 40 GLN HB3 H 2.069 0.02 2 420 40 40 GLN HE21 H 7.188 0.02 1 421 40 40 GLN HE22 H 7.032 0.02 1 422 40 40 GLN HG2 H 2.495 0.02 2 423 40 40 GLN HG3 H 2.432 0.02 2 424 40 40 GLN C C 178.735 0.2 1 425 40 40 GLN CA C 58.089 0.2 1 426 40 40 GLN CB C 29.950 0.2 1 427 40 40 GLN CD C 179.405 0.2 1 428 40 40 GLN CG C 34.608 0.2 1 429 40 40 GLN N N 116.772 0.2 1 430 40 40 GLN NE2 N 112.667 0.2 1 431 41 41 VAL H H 8.494 0.02 1 432 41 41 VAL HA H 3.835 0.02 1 433 41 41 VAL HB H 1.977 0.02 1 434 41 41 VAL HG1 H 0.982 0.02 1 435 41 41 VAL HG2 H 0.917 0.02 1 436 41 41 VAL C C 176.977 0.2 1 437 41 41 VAL CA C 66.102 0.2 1 438 41 41 VAL CB C 31.105 0.2 1 439 41 41 VAL CG1 C 22.414 0.2 1 440 41 41 VAL CG2 C 24.781 0.2 1 441 41 41 VAL N N 117.192 0.2 1 442 42 42 ARG H H 8.179 0.02 1 443 42 42 ARG HA H 3.708 0.02 1 444 42 42 ARG HB2 H 1.989 0.02 2 445 42 42 ARG HB3 H 1.907 0.02 2 446 42 42 ARG HD2 H 3.313 0.02 2 447 42 42 ARG HD3 H 3.313 0.02 2 448 42 42 ARG HG2 H 1.932 0.02 2 449 42 42 ARG HG3 H 1.759 0.02 2 450 42 42 ARG C C 177.570 0.2 1 451 42 42 ARG CA C 60.349 0.2 1 452 42 42 ARG CB C 30.047 0.2 1 453 42 42 ARG CD C 43.864 0.2 1 454 42 42 ARG CG C 28.543 0.2 1 455 42 42 ARG N N 120.574 0.2 1 456 43 43 LEU H H 6.982 0.02 1 457 43 43 LEU HA H 3.939 0.02 1 458 43 43 LEU HB2 H 1.553 0.02 2 459 43 43 LEU HB3 H 1.216 0.02 2 460 43 43 LEU HD1 H 0.724 0.02 1 461 43 43 LEU HD2 H 0.656 0.02 1 462 43 43 LEU HG H 1.475 0.02 1 463 43 43 LEU C C 180.397 0.2 1 464 43 43 LEU CA C 58.119 0.2 1 465 43 43 LEU CB C 41.294 0.2 1 466 43 43 LEU CD1 C 25.128 0.2 1 467 43 43 LEU CD2 C 23.030 0.2 1 468 43 43 LEU CG C 26.385 0.2 1 469 43 43 LEU N N 117.189 0.2 1 470 44 44 TYR H H 7.026 0.02 1 471 44 44 TYR HA H 4.253 0.02 1 472 44 44 TYR HB2 H 2.765 0.02 2 473 44 44 TYR HB3 H 2.765 0.02 2 474 44 44 TYR HD1 H 7.023 0.02 3 475 44 44 TYR HD2 H 7.023 0.02 3 476 44 44 TYR HE1 H 6.759 0.02 3 477 44 44 TYR HE2 H 6.759 0.02 3 478 44 44 TYR C C 178.411 0.2 1 479 44 44 TYR CA C 60.941 0.2 1 480 44 44 TYR CB C 38.889 0.2 1 481 44 44 TYR CD1 C 132.551 0.2 3 482 44 44 TYR CD2 C 132.551 0.2 3 483 44 44 TYR CE1 C 118.250 0.2 3 484 44 44 TYR CE2 C 118.250 0.2 3 485 44 44 TYR N N 117.020 0.2 1 486 45 45 LEU H H 8.429 0.02 1 487 45 45 LEU HA H 3.486 0.02 1 488 45 45 LEU HB2 H 1.029 0.02 2 489 45 45 LEU HB3 H -0.659 0.02 2 490 45 45 LEU HD1 H -0.074 0.02 1 491 45 45 LEU HD2 H -0.038 0.02 1 492 45 45 LEU HG H 1.495 0.02 1 493 45 45 LEU C C 178.648 0.2 1 494 45 45 LEU CA C 57.915 0.2 1 495 45 45 LEU CB C 39.073 0.2 1 496 45 45 LEU CD1 C 26.434 0.2 1 497 45 45 LEU CD2 C 22.317 0.2 1 498 45 45 LEU CG C 25.320 0.2 1 499 45 45 LEU N N 119.649 0.2 1 500 46 46 GLU H H 8.309 0.02 1 501 46 46 GLU HA H 4.286 0.02 1 502 46 46 GLU HB2 H 2.227 0.02 2 503 46 46 GLU HB3 H 2.113 0.02 2 504 46 46 GLU HG2 H 2.575 0.02 2 505 46 46 GLU HG3 H 2.575 0.02 2 506 46 46 GLU C C 179.577 0.2 1 507 46 46 GLU CA C 59.570 0.2 1 508 46 46 GLU CB C 29.034 0.2 1 509 46 46 GLU CG C 36.216 0.2 1 510 46 46 GLU N N 117.366 0.2 1 511 47 47 GLN H H 7.493 0.02 1 512 47 47 GLN HA H 4.243 0.02 1 513 47 47 GLN HB2 H 2.319 0.02 2 514 47 47 GLN HB3 H 2.264 0.02 2 515 47 47 GLN HE21 H 7.309 0.02 1 516 47 47 GLN HE22 H 6.632 0.02 1 517 47 47 GLN HG2 H 2.642 0.02 2 518 47 47 GLN HG3 H 2.425 0.02 2 519 47 47 GLN C C 178.870 0.2 1 520 47 47 GLN CA C 59.581 0.2 1 521 47 47 GLN CB C 28.300 0.2 1 522 47 47 GLN CD C 179.805 0.2 1 523 47 47 GLN CG C 34.050 0.2 1 524 47 47 GLN N N 119.345 0.2 1 525 47 47 GLN NE2 N 109.772 0.2 1 526 48 48 LEU H H 8.160 0.02 1 527 48 48 LEU HA H 4.211 0.02 1 528 48 48 LEU HB2 H 2.086 0.02 2 529 48 48 LEU HB3 H 1.159 0.02 2 530 48 48 LEU HD1 H 0.727 0.02 1 531 48 48 LEU HD2 H 0.805 0.02 1 532 48 48 LEU HG H 1.924 0.02 1 533 48 48 LEU C C 180.111 0.2 1 534 48 48 LEU CA C 57.179 0.2 1 535 48 48 LEU CB C 42.067 0.2 1 536 48 48 LEU CD1 C 25.409 0.2 1 537 48 48 LEU CD2 C 22.628 0.2 1 538 48 48 LEU CG C 27.107 0.2 1 539 48 48 LEU N N 118.594 0.2 1 540 49 49 HIS H H 8.864 0.02 1 541 49 49 HIS HA H 5.162 0.02 1 542 49 49 HIS HB2 H 3.909 0.02 2 543 49 49 HIS HB3 H 3.430 0.02 2 544 49 49 HIS HD2 H 7.614 0.02 1 545 49 49 HIS C C 178.801 0.2 1 546 49 49 HIS CA C 58.397 0.2 1 547 49 49 HIS CB C 29.631 0.2 1 548 49 49 HIS CD2 C 122.86 0.2 1 549 49 49 HIS N N 122.537 0.2 1 550 50 50 ASP H H 8.683 0.02 1 551 50 50 ASP HA H 4.356 0.02 1 552 50 50 ASP HB2 H 3.084 0.02 2 553 50 50 ASP HB3 H 2.819 0.02 2 554 50 50 ASP C C 178.474 0.2 1 555 50 50 ASP CA C 57.744 0.2 1 556 50 50 ASP CB C 40.575 0.2 1 557 50 50 ASP N N 123.169 0.2 1 558 51 51 VAL H H 7.606 0.02 1 559 51 51 VAL HA H 4.514 0.02 1 560 51 51 VAL HB H 2.542 0.02 1 561 51 51 VAL HG1 H 1.081 0.02 1 562 51 51 VAL HG2 H 1.160 0.02 1 563 51 51 VAL C C 176.862 0.2 1 564 51 51 VAL CA C 61.590 0.2 1 565 51 51 VAL CB C 31.423 0.2 1 566 51 51 VAL CG1 C 21.296 0.2 1 567 51 51 VAL CG2 C 19.733 0.2 1 568 51 51 VAL N N 109.266 0.2 1 569 52 52 GLY H H 7.696 0.02 1 570 52 52 GLY HA2 H 4.172 0.02 2 571 52 52 GLY HA3 H 3.938 0.02 2 572 52 52 GLY C C 174.276 0.2 1 573 52 52 GLY CA C 46.228 0.2 1 574 52 52 GLY N N 108.681 0.2 1 575 53 53 VAL H H 8.046 0.02 1 576 53 53 VAL HA H 4.079 0.02 1 577 53 53 VAL HB H 1.940 0.02 1 578 53 53 VAL HG1 H 0.891 0.02 1 579 53 53 VAL HG2 H 0.927 0.02 1 580 53 53 VAL C C 175.949 0.2 1 581 53 53 VAL CA C 64.063 0.2 1 582 53 53 VAL CB C 33.160 0.2 1 583 53 53 VAL CG1 C 21.189 0.2 1 584 53 53 VAL CG2 C 22.541 0.2 1 585 53 53 VAL N N 117.892 0.2 1 586 54 54 LEU H H 6.835 0.02 1 587 54 54 LEU HA H 5.348 0.02 1 588 54 54 LEU HB2 H 1.806 0.02 2 589 54 54 LEU HB3 H 1.515 0.02 2 590 54 54 LEU HD1 H 0.782 0.02 1 591 54 54 LEU HD2 H 0.877 0.02 1 592 54 54 LEU HG H 1.578 0.02 1 593 54 54 LEU C C 175.713 0.2 1 594 54 54 LEU CA C 52.194 0.2 1 595 54 54 LEU CB C 46.733 0.2 1 596 54 54 LEU CD1 C 28.461 0.2 1 597 54 54 LEU CD2 C 25.149 0.2 1 598 54 54 LEU CG C 27.399 0.2 1 599 54 54 LEU N N 114.848 0.2 1 600 55 55 GLU H H 9.549 0.02 1 601 55 55 GLU HA H 4.826 0.02 1 602 55 55 GLU HB2 H 1.962 0.02 2 603 55 55 GLU HB3 H 1.962 0.02 2 604 55 55 GLU HG2 H 2.259 0.02 2 605 55 55 GLU HG3 H 1.994 0.02 2 606 55 55 GLU C C 174.661 0.2 1 607 55 55 GLU CA C 54.637 0.2 1 608 55 55 GLU CB C 32.891 0.2 1 609 55 55 GLU CG C 36.073 0.2 1 610 55 55 GLU N N 121.431 0.2 1 611 56 56 LYS H H 8.513 0.02 1 612 56 56 LYS HA H 4.151 0.02 1 613 56 56 LYS HB2 H 1.208 0.02 2 614 56 56 LYS HB3 H 0.788 0.02 2 615 56 56 LYS HD2 H 1.209 0.02 2 616 56 56 LYS HD3 H 1.209 0.02 2 617 56 56 LYS HE2 H 2.577 0.02 2 618 56 56 LYS HE3 H 2.397 0.02 2 619 56 56 LYS HG2 H 0.525 0.02 2 620 56 56 LYS HG3 H 0.039 0.02 2 621 56 56 LYS C C 176.270 0.2 1 622 56 56 LYS CA C 54.890 0.2 1 623 56 56 LYS CB C 33.162 0.2 1 624 56 56 LYS CD C 29.719 0.2 1 625 56 56 LYS CE C 41.943 0.2 1 626 56 56 LYS CG C 25.006 0.2 1 627 56 56 LYS N N 126.539 0.2 1 628 57 57 VAL H H 8.279 0.02 1 629 57 57 VAL HA H 3.820 0.02 1 630 57 57 VAL HB H 1.648 0.02 1 631 57 57 VAL HG1 H 0.810 0.02 1 632 57 57 VAL HG2 H 0.681 0.02 1 633 57 57 VAL C C 175.108 0.2 1 634 57 57 VAL CA C 62.834 0.2 1 635 57 57 VAL CB C 32.549 0.2 1 636 57 57 VAL CG1 C 20.782 0.2 1 637 57 57 VAL CG2 C 21.099 0.2 1 638 57 57 VAL N N 126.540 0.2 1 639 58 58 ASN H H 8.383 0.02 1 640 58 58 ASN HA H 4.612 0.02 1 641 58 58 ASN HB2 H 2.758 0.02 2 642 58 58 ASN HB3 H 2.758 0.02 2 643 58 58 ASN HD21 H 7.511 0.02 1 644 58 58 ASN HD22 H 6.969 0.02 1 645 58 58 ASN C C 174.772 0.2 1 646 58 58 ASN CA C 52.575 0.2 1 647 58 58 ASN CB C 38.502 0.2 1 648 58 58 ASN CG C 177.088 0.2 1 649 58 58 ASN N N 121.767 0.2 1 650 58 58 ASN ND2 N 112.519 0.2 1 651 59 59 ALA H H 8.165 0.02 1 652 59 59 ALA HA H 4.251 0.02 1 653 59 59 ALA HB H 1.334 0.02 1 654 59 59 ALA C C 177.478 0.2 1 655 59 59 ALA CA C 52.490 0.2 1 656 59 59 ALA CB C 19.724 0.2 1 657 59 59 ALA N N 125.082 0.2 1 658 60 60 GLY H H 8.291 0.02 1 659 60 60 GLY HA2 H 4.165 0.02 2 660 60 60 GLY HA3 H 3.853 0.02 2 661 60 60 GLY C C 174.171 0.2 1 662 60 60 GLY CA C 44.994 0.2 1 663 60 60 GLY N N 108.518 0.2 1 664 61 61 LYS H H 8.189 0.02 1 665 61 61 LYS HA H 4.320 0.02 1 666 61 61 LYS HB2 H 1.887 0.02 2 667 61 61 LYS HB3 H 1.808 0.02 2 668 61 61 LYS HD2 H 1.687 0.02 2 669 61 61 LYS HD3 H 1.687 0.02 2 670 61 61 LYS HE2 H 3.015 0.02 2 671 61 61 LYS HE3 H 3.015 0.02 2 672 61 61 LYS HG2 H 1.466 0.02 2 673 61 61 LYS HG3 H 1.376 0.02 2 674 61 61 LYS C C 177.712 0.2 1 675 61 61 LYS CA C 56.832 0.2 1 676 61 61 LYS CB C 32.641 0.2 1 677 61 61 LYS CD C 29.105 0.2 1 678 61 61 LYS CE C 42.229 0.2 1 679 61 61 LYS CG C 24.844 0.2 1 680 61 61 LYS N N 120.532 0.2 1 681 62 62 GLY H H 8.767 0.02 1 682 62 62 GLY HA2 H 4.021 0.02 2 683 62 62 GLY HA3 H 3.849 0.02 2 684 62 62 GLY C C 173.782 0.2 1 685 62 62 GLY CA C 45.844 0.2 1 686 62 62 GLY N N 111.547 0.2 1 687 63 63 VAL H H 7.379 0.02 1 688 63 63 VAL HA H 4.591 0.02 1 689 63 63 VAL HB H 2.112 0.02 1 690 63 63 VAL HG1 H 0.961 0.02 1 691 63 63 VAL HG2 H 0.779 0.02 1 692 63 63 VAL C C 174.262 0.2 1 693 63 63 VAL CA C 59.292 0.2 1 694 63 63 VAL CB C 32.726 0.2 1 695 63 63 VAL CG1 C 21.341 0.2 1 696 63 63 VAL CG2 C 19.659 0.2 1 697 63 63 VAL N N 117.546 0.2 1 698 64 64 PRO HA H 4.458 0.02 1 699 64 64 PRO HB2 H 2.435 0.02 2 700 64 64 PRO HB3 H 2.033 0.02 2 701 64 64 PRO HD2 H 3.899 0.02 2 702 64 64 PRO HD3 H 3.714 0.02 2 703 64 64 PRO HG2 H 2.139 0.02 2 704 64 64 PRO HG3 H 2.029 0.02 2 705 64 64 PRO C C 177.166 0.2 1 706 64 64 PRO CA C 63.661 0.2 1 707 64 64 PRO CB C 32.321 0.2 1 708 64 64 PRO CD C 51.126 0.2 1 709 64 64 PRO CG C 27.715 0.2 1 710 65 65 GLY H H 8.463 0.02 1 711 65 65 GLY HA2 H 3.882 0.02 2 712 65 65 GLY HA3 H 3.602 0.02 2 713 65 65 GLY C C 172.406 0.2 1 714 65 65 GLY CA C 45.933 0.2 1 715 65 65 GLY N N 109.819 0.2 1 716 66 66 LEU H H 7.534 0.02 1 717 66 66 LEU HA H 4.940 0.02 1 718 66 66 LEU HB2 H 1.358 0.02 2 719 66 66 LEU HB3 H 1.130 0.02 2 720 66 66 LEU HD1 H 0.790 0.02 1 721 66 66 LEU HD2 H 0.790 0.02 1 722 66 66 LEU HG H 1.489 0.02 1 723 66 66 LEU C C 176.237 0.2 1 724 66 66 LEU CA C 53.687 0.2 1 725 66 66 LEU CB C 46.108 0.2 1 726 66 66 LEU CD1 C 26.091 0.2 1 727 66 66 LEU CD2 C 25.059 0.2 1 728 66 66 LEU CG C 27.006 0.2 1 729 66 66 LEU N N 122.249 0.2 1 730 67 67 TRP H H 8.916 0.02 1 731 67 67 TRP HA H 5.526 0.02 1 732 67 67 TRP HB2 H 3.118 0.02 2 733 67 67 TRP HB3 H 2.792 0.02 2 734 67 67 TRP HD1 H 7.248 0.02 1 735 67 67 TRP HE1 H 10.189 0.02 1 736 67 67 TRP HE3 H 7.257 0.02 1 737 67 67 TRP HH2 H 6.933 0.02 1 738 67 67 TRP HZ2 H 7.371 0.02 1 739 67 67 TRP HZ3 H 6.582 0.02 1 740 67 67 TRP C C 175.670 0.2 1 741 67 67 TRP CA C 56.241 0.2 1 742 67 67 TRP CB C 33.314 0.2 1 743 67 67 TRP CD1 C 128.556 0.2 1 744 67 67 TRP CE3 C 119.915 0.2 1 745 67 67 TRP CH2 C 123.666 0.2 1 746 67 67 TRP CZ2 C 114.393 0.2 1 747 67 67 TRP CZ3 C 121.347 0.2 1 748 67 67 TRP N N 121.160 0.2 1 749 67 67 TRP NE1 N 130.898 0.2 1 750 68 68 ARG H H 8.772 0.02 1 751 68 68 ARG HA H 4.832 0.02 1 752 68 68 ARG HB2 H 1.814 0.02 2 753 68 68 ARG HB3 H 1.748 0.02 2 754 68 68 ARG HD2 H 3.171 0.02 2 755 68 68 ARG HD3 H 3.053 0.02 2 756 68 68 ARG HE H 7.412 0.02 1 757 68 68 ARG HG2 H 1.504 0.02 2 758 68 68 ARG HG3 H 1.504 0.02 2 759 68 68 ARG C C 174.720 0.2 1 760 68 68 ARG CA C 54.690 0.2 1 761 68 68 ARG CB C 35.176 0.2 1 762 68 68 ARG CD C 43.885 0.2 1 763 68 68 ARG CG C 27.252 0.2 1 764 68 68 ARG N N 117.471 0.2 1 765 68 68 ARG NE N 84.44 0.2 1 766 69 69 LEU H H 9.355 0.02 1 767 69 69 LEU HA H 4.557 0.02 1 768 69 69 LEU HB2 H 1.692 0.02 2 769 69 69 LEU HB3 H 1.520 0.02 2 770 69 69 LEU HD1 H 0.929 0.02 1 771 69 69 LEU HD2 H 0.893 0.02 1 772 69 69 LEU HG H 1.643 0.02 1 773 69 69 LEU C C 177.180 0.2 1 774 69 69 LEU CA C 55.780 0.2 1 775 69 69 LEU CB C 42.736 0.2 1 776 69 69 LEU CD1 C 25.191 0.2 1 777 69 69 LEU CD2 C 24.948 0.2 1 778 69 69 LEU CG C 27.588 0.2 1 779 69 69 LEU N N 125.211 0.2 1 780 70 70 LEU H H 8.058 0.02 1 781 70 70 LEU HA H 4.364 0.02 1 782 70 70 LEU HB2 H 1.504 0.02 2 783 70 70 LEU HB3 H 1.504 0.02 2 784 70 70 LEU HD1 H 0.804 0.02 1 785 70 70 LEU HD2 H 0.846 0.02 1 786 70 70 LEU HG H 1.490 0.02 1 787 70 70 LEU C C 176.808 0.2 1 788 70 70 LEU CA C 55.257 0.2 1 789 70 70 LEU CB C 42.413 0.2 1 790 70 70 LEU CD1 C 25.016 0.2 1 791 70 70 LEU CD2 C 23.969 0.2 1 792 70 70 LEU CG C 27.481 0.2 1 793 70 70 LEU N N 125.525 0.2 1 794 71 71 GLU H H 8.434 0.02 1 795 71 71 GLU HA H 4.284 0.02 1 796 71 71 GLU HB2 H 1.929 0.02 2 797 71 71 GLU HB3 H 1.902 0.02 2 798 71 71 GLU HG2 H 2.233 0.02 2 799 71 71 GLU HG3 H 2.154 0.02 2 800 71 71 GLU C C 175.875 0.2 1 801 71 71 GLU CA C 56.552 0.2 1 802 71 71 GLU CB C 30.569 0.2 1 803 71 71 GLU CG C 36.305 0.2 1 804 71 71 GLU N N 122.637 0.2 1 stop_ save_