data_17075 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical shift assignments for Bacillus subtilis TatAd protein, the channel-forming component of the Tat protein transport system ; _BMRB_accession_number 17075 _BMRB_flat_file_name bmr17075.str _Entry_type original _Submission_date 2010-07-23 _Accession_date 2010-07-23 _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 Hu Yunfei . . 2 Jin Changwen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 391 "13C chemical shifts" 324 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-18 update BMRB 'Update entry citation' 2010-08-24 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 TatA Component of the Twin-Arginine Protein Transport System from Gram-Positive Bacterium Bacillus subtilis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20726548 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hu Yunfei . . 2 Zhao Enwei . . 3 Li Hongwei . . 4 Xia Bin . . 5 Jin Changwen . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 132 _Journal_issue 45 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15942 _Page_last 15944 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TatAd _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pept $TatAd 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_TatAd _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TatAd _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; MFSNIGIPGLILIFVIALII FGPSKLPEIGRAAGRTLLEF KSATKSLVSGDEKEEKSAEL TAVKQDKNAGLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PHE 3 SER 4 ASN 5 ILE 6 GLY 7 ILE 8 PRO 9 GLY 10 LEU 11 ILE 12 LEU 13 ILE 14 PHE 15 VAL 16 ILE 17 ALA 18 LEU 19 ILE 20 ILE 21 PHE 22 GLY 23 PRO 24 SER 25 LYS 26 LEU 27 PRO 28 GLU 29 ILE 30 GLY 31 ARG 32 ALA 33 ALA 34 GLY 35 ARG 36 THR 37 LEU 38 LEU 39 GLU 40 PHE 41 LYS 42 SER 43 ALA 44 THR 45 LYS 46 SER 47 LEU 48 VAL 49 SER 50 GLY 51 ASP 52 GLU 53 LYS 54 GLU 55 GLU 56 LYS 57 SER 58 ALA 59 GLU 60 LEU 61 THR 62 ALA 63 VAL 64 LYS 65 GLN 66 ASP 67 LYS 68 ASN 69 ALA 70 GLY 71 LEU 72 GLU 73 HIS 74 HIS 75 HIS 76 HIS 77 HIS 78 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 2L16 "Solution Structure Of Bacillus Subtilits Tatad Protein In Dpc Micelles" 100.00 78 100.00 100.00 1.19e-46 DBJ BAI83717 "component of the twin-arginine pre-protein translocation pathway [Bacillus subtilis subsp. natto BEST195]" 89.74 73 100.00 100.00 3.02e-40 DBJ BAM49193 "twin-arginine pre-protein translocation pathwayprotein [Bacillus subtilis BEST7613]" 89.74 70 100.00 100.00 3.08e-40 DBJ BAM56463 "twin-arginine pre-protein translocationpathwayprotein [Bacillus subtilis BEST7003]" 89.74 70 100.00 100.00 3.08e-40 DBJ GAK80268 "component of the twin-arginine pre-protein translocation pathway [Bacillus subtilis Miyagi-4]" 89.74 70 100.00 100.00 3.08e-40 EMBL CAB12057 "component of the twin-arginine pre-protein translocation pathway [Bacillus subtilis subsp. subtilis str. 168]" 89.74 70 100.00 100.00 3.08e-40 EMBL CCU56717 "Twin-arginine translocation protein TatAd [Bacillus subtilis E1]" 89.74 70 100.00 100.00 3.08e-40 EMBL CEI55381 "Sec-independent protein translocase protein TatAd [Bacillus subtilis]" 89.74 70 100.00 100.00 3.08e-40 EMBL CEJ75806 "Sec-independent protein translocase protein TatAd [Bacillus sp.]" 89.74 70 100.00 100.00 3.08e-40 EMBL CJN29131 "twin arginine-targeting protein translocase [Streptococcus pneumoniae]" 89.74 70 100.00 100.00 3.08e-40 GB ADM36327 "component of the twin-arginine pre-protein translocation pathway [Bacillus subtilis subsp. spizizenii str. W23]" 89.74 70 100.00 100.00 3.08e-40 GB ADV95193 "twin-arginine pre-protein translocation pathway protein [Bacillus subtilis BSn5]" 89.74 70 100.00 100.00 3.08e-40 GB AEP85179 "Sec-independent protein translocase protein TatAd [Bacillus subtilis subsp. spizizenii TU-B-10]" 89.74 70 100.00 100.00 3.08e-40 GB AEP89324 "Sec-independent protein translocase protein TatAd [Bacillus subtilis subsp. subtilis str. RO-NN-1]" 89.74 70 100.00 100.00 3.08e-40 GB AFI26807 "twin-arginine pre-protein translocation pathway protein [Bacillus sp. JS]" 89.74 70 100.00 100.00 3.08e-40 REF NP_388145 "Sec-independent protein translocase protein TatAd [Bacillus subtilis subsp. subtilis str. 168]" 89.74 70 100.00 100.00 3.08e-40 REF WP_003223835 "MULTISPECIES: protein translocase TatA [Bacilli]" 89.74 70 100.00 100.00 3.08e-40 REF WP_010332899 "MULTISPECIES: protein translocase TatA [Bacillaceae]" 89.74 70 98.57 100.00 1.22e-39 SP O31467 "RecName: Full=Sec-independent protein translocase protein TatAd" 89.74 70 100.00 100.00 3.08e-40 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TatAd 'B. subtilis' 1423 Bacteria . Bacillus subtilis 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 $TatAd 'recombinant technology' . Escherichia coli BL21(DE3) pET21a(+) 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 $TatAd 1 mM [U-15N] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' DSS 0.01 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' DPC 5 % 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TatAd 1 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' DSS 0.01 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' DPC 5 % [U-2H] 'sodium azide' 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . 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 500 _Details 'with cryo-probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'with cryo-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-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.300 . M pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HBHA(CO)NH' '3D C(CO)NH' '3D HCCH-COSY' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name pept _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET H H 8.939 0.03 1 2 1 1 MET HA H 4.177 0.03 1 3 1 1 MET HB2 H 1.720 0.03 2 4 1 1 MET HB3 H 1.859 0.03 2 5 1 1 MET HE H 1.926 0.03 1 6 1 1 MET HG2 H 2.219 0.03 2 7 1 1 MET C C 176.300 0.3 1 8 1 1 MET CA C 56.348 0.3 1 9 1 1 MET CB C 33.290 0.3 1 10 1 1 MET CE C 17.140 0.3 1 11 1 1 MET CG C 31.761 0.3 1 12 1 1 MET N N 129.608 0.3 1 13 2 2 PHE H H 8.625 0.03 1 14 2 2 PHE HA H 4.494 0.03 1 15 2 2 PHE HB2 H 3.024 0.03 2 16 2 2 PHE HB3 H 3.219 0.03 2 17 2 2 PHE HD1 H 7.209 0.03 3 18 2 2 PHE C C 176.370 0.3 1 19 2 2 PHE CA C 58.800 0.3 1 20 2 2 PHE CB C 38.850 0.3 1 21 2 2 PHE CD1 C 131.800 0.3 3 22 2 2 PHE N N 117.606 0.3 1 23 3 3 SER H H 8.136 0.03 1 24 3 3 SER HA H 4.204 0.03 1 25 3 3 SER HB2 H 3.848 0.03 2 26 3 3 SER C C 174.710 0.3 1 27 3 3 SER CA C 60.350 0.3 1 28 3 3 SER CB C 63.400 0.3 1 29 3 3 SER N N 114.773 0.3 1 30 4 4 ASN H H 8.131 0.03 1 31 4 4 ASN HA H 4.672 0.03 1 32 4 4 ASN HB2 H 2.787 0.03 2 33 4 4 ASN HB3 H 2.760 0.03 2 34 4 4 ASN HD21 H 7.711 0.03 2 35 4 4 ASN HD22 H 6.872 0.03 2 36 4 4 ASN C C 174.801 0.3 1 37 4 4 ASN CA C 54.049 0.3 1 38 4 4 ASN CB C 39.450 0.3 1 39 4 4 ASN N N 118.187 0.3 1 40 4 4 ASN ND2 N 113.755 0.3 1 41 5 5 ILE H H 7.805 0.03 1 42 5 5 ILE HA H 4.120 0.03 1 43 5 5 ILE HB H 1.868 0.03 1 44 5 5 ILE HD1 H 0.798 0.03 1 45 5 5 ILE HG12 H 1.231 0.03 1 46 5 5 ILE HG13 H 1.569 0.03 1 47 5 5 ILE HG2 H 0.923 0.03 1 48 5 5 ILE C C 175.681 0.3 1 49 5 5 ILE CA C 62.300 0.3 1 50 5 5 ILE CB C 39.134 0.3 1 51 5 5 ILE CD1 C 13.810 0.3 1 52 5 5 ILE CG1 C 27.780 0.3 1 53 5 5 ILE CG2 C 17.698 0.3 1 54 5 5 ILE N N 117.033 0.3 1 55 6 6 GLY H H 8.260 0.03 1 56 6 6 GLY HA2 H 3.862 0.03 2 57 6 6 GLY C C 173.326 0.3 1 58 6 6 GLY CA C 45.468 0.3 1 59 6 6 GLY N N 109.900 0.3 1 60 7 7 ILE H H 8.750 0.03 1 61 7 7 ILE HA H 3.858 0.03 1 62 7 7 ILE HB H 2.089 0.03 1 63 7 7 ILE HD1 H 0.885 0.03 1 64 7 7 ILE HG12 H 1.108 0.03 1 65 7 7 ILE HG13 H 1.731 0.03 1 66 7 7 ILE HG2 H 0.837 0.03 1 67 7 7 ILE C C 174.610 0.3 1 68 7 7 ILE CA C 66.397 0.3 1 69 7 7 ILE CB C 35.038 0.3 1 70 7 7 ILE CD1 C 12.690 0.3 1 71 7 7 ILE CG1 C 29.681 0.3 1 72 7 7 ILE CG2 C 17.840 0.3 1 73 7 7 ILE N N 119.057 0.3 1 74 8 8 PRO HA H 4.038 0.03 1 75 8 8 PRO HB2 H 1.817 0.03 2 76 8 8 PRO HB3 H 2.041 0.03 2 77 8 8 PRO HD2 H 3.626 0.03 2 78 8 8 PRO HD3 H 3.856 0.03 2 79 8 8 PRO HG2 H 1.732 0.03 2 80 8 8 PRO HG3 H 2.260 0.03 2 81 8 8 PRO C C 177.488 0.3 1 82 8 8 PRO CA C 66.462 0.3 1 83 8 8 PRO CB C 30.910 0.3 1 84 8 8 PRO CD C 49.606 0.3 1 85 8 8 PRO CG C 28.830 0.3 1 86 9 9 GLY H H 8.044 0.03 1 87 9 9 GLY HA2 H 3.544 0.03 2 88 9 9 GLY HA3 H 3.596 0.03 2 89 9 9 GLY C C 174.349 0.3 1 90 9 9 GLY CA C 47.460 0.3 1 91 9 9 GLY N N 105.677 0.3 1 92 10 10 LEU H H 8.079 0.03 1 93 10 10 LEU HA H 3.971 0.03 1 94 10 10 LEU HB2 H 1.840 0.03 2 95 10 10 LEU HB3 H 1.520 0.03 2 96 10 10 LEU HD1 H 0.852 0.03 2 97 10 10 LEU HD2 H 0.760 0.03 2 98 10 10 LEU HG H 1.760 0.03 1 99 10 10 LEU C C 178.392 0.3 1 100 10 10 LEU CA C 58.033 0.3 1 101 10 10 LEU CB C 41.851 0.3 1 102 10 10 LEU CD1 C 24.998 0.3 1 103 10 10 LEU CD2 C 24.047 0.3 1 104 10 10 LEU CG C 26.869 0.3 1 105 10 10 LEU N N 121.867 0.3 1 106 11 11 ILE H H 8.162 0.03 1 107 11 11 ILE HA H 3.531 0.03 1 108 11 11 ILE HB H 1.954 0.03 1 109 11 11 ILE HD1 H 0.714 0.03 1 110 11 11 ILE HG12 H 0.980 0.03 1 111 11 11 ILE HG13 H 1.806 0.03 1 112 11 11 ILE HG2 H 0.782 0.03 1 113 11 11 ILE C C 177.488 0.3 1 114 11 11 ILE CA C 65.642 0.3 1 115 11 11 ILE CB C 36.886 0.3 1 116 11 11 ILE CD1 C 13.540 0.3 1 117 11 11 ILE CG1 C 29.287 0.3 1 118 11 11 ILE CG2 C 17.380 0.3 1 119 11 11 ILE N N 118.117 0.3 1 120 12 12 LEU H H 8.130 0.03 1 121 12 12 LEU HA H 3.926 0.03 1 122 12 12 LEU HB2 H 1.663 0.03 2 123 12 12 LEU HB3 H 1.864 0.03 2 124 12 12 LEU HD1 H 0.794 0.03 2 125 12 12 LEU HD2 H 0.831 0.03 2 126 12 12 LEU HG H 1.659 0.03 1 127 12 12 LEU C C 178.130 0.3 1 128 12 12 LEU CA C 58.550 0.3 1 129 12 12 LEU CB C 41.560 0.3 1 130 12 12 LEU CD1 C 24.826 0.3 1 131 12 12 LEU CD2 C 23.804 0.3 1 132 12 12 LEU CG C 26.785 0.3 1 133 12 12 LEU N N 119.661 0.3 1 134 13 13 ILE H H 8.114 0.03 1 135 13 13 ILE HA H 3.491 0.03 1 136 13 13 ILE HB H 1.969 0.03 1 137 13 13 ILE HD1 H 0.715 0.03 1 138 13 13 ILE HG12 H 0.980 0.03 1 139 13 13 ILE HG13 H 1.810 0.03 1 140 13 13 ILE HG2 H 0.792 0.03 1 141 13 13 ILE C C 176.870 0.3 1 142 13 13 ILE CA C 65.600 0.3 1 143 13 13 ILE CB C 37.400 0.3 1 144 13 13 ILE CD1 C 13.200 0.3 1 145 13 13 ILE CG1 C 29.300 0.3 1 146 13 13 ILE CG2 C 17.330 0.3 1 147 13 13 ILE N N 118.076 0.3 1 148 14 14 PHE H H 8.210 0.03 1 149 14 14 PHE HA H 4.075 0.03 1 150 14 14 PHE HB2 H 3.123 0.03 2 151 14 14 PHE HB3 H 3.236 0.03 2 152 14 14 PHE HD1 H 7.033 0.03 3 153 14 14 PHE HE1 H 6.977 0.03 3 154 14 14 PHE HZ H 6.930 0.03 1 155 14 14 PHE C C 176.798 0.3 1 156 14 14 PHE CA C 61.485 0.3 1 157 14 14 PHE CB C 39.140 0.3 1 158 14 14 PHE CD1 C 131.250 0.3 3 159 14 14 PHE CE1 C 130.261 0.3 3 160 14 14 PHE CZ C 128.300 0.3 1 161 14 14 PHE N N 119.943 0.3 1 162 15 15 VAL H H 8.600 0.03 1 163 15 15 VAL HA H 3.360 0.03 1 164 15 15 VAL HB H 2.252 0.03 1 165 15 15 VAL HG1 H 0.834 0.03 2 166 15 15 VAL HG2 H 1.041 0.03 2 167 15 15 VAL C C 177.464 0.3 1 168 15 15 VAL CA C 67.305 0.3 1 169 15 15 VAL CB C 31.369 0.3 1 170 15 15 VAL CG1 C 21.533 0.3 1 171 15 15 VAL CG2 C 23.540 0.3 1 172 15 15 VAL N N 118.775 0.3 1 173 16 16 ILE H H 8.385 0.03 1 174 16 16 ILE HA H 3.480 0.03 1 175 16 16 ILE HB H 1.936 0.03 1 176 16 16 ILE HD1 H 0.710 0.03 1 177 16 16 ILE HG12 H 0.940 0.03 1 178 16 16 ILE HG13 H 1.814 0.03 1 179 16 16 ILE HG2 H 0.815 0.03 1 180 16 16 ILE C C 177.583 0.3 1 181 16 16 ILE CA C 65.814 0.3 1 182 16 16 ILE CB C 37.192 0.3 1 183 16 16 ILE CD1 C 13.162 0.3 1 184 16 16 ILE CG1 C 29.380 0.3 1 185 16 16 ILE CG2 C 17.656 0.3 1 186 16 16 ILE N N 119.339 0.3 1 187 17 17 ALA H H 8.530 0.03 1 188 17 17 ALA HA H 3.963 0.03 1 189 17 17 ALA HB H 1.477 0.03 1 190 17 17 ALA C C 179.319 0.3 1 191 17 17 ALA CA C 55.658 0.3 1 192 17 17 ALA CB C 18.000 0.3 1 193 17 17 ALA N N 121.434 0.3 1 194 18 18 LEU H H 8.309 0.03 1 195 18 18 LEU HA H 3.741 0.03 1 196 18 18 LEU HB2 H 1.513 0.03 2 197 18 18 LEU HB3 H 1.684 0.03 2 198 18 18 LEU HD1 H 0.648 0.03 2 199 18 18 LEU HD2 H 0.706 0.03 2 200 18 18 LEU HG H 1.518 0.03 1 201 18 18 LEU C C 178.701 0.3 1 202 18 18 LEU CA C 58.314 0.3 1 203 18 18 LEU CB C 41.790 0.3 1 204 18 18 LEU CD1 C 24.809 0.3 1 205 18 18 LEU CD2 C 24.700 0.3 1 206 18 18 LEU CG C 26.811 0.3 1 207 18 18 LEU N N 119.208 0.3 1 208 19 19 ILE H H 7.980 0.03 1 209 19 19 ILE HA H 3.550 0.03 1 210 19 19 ILE HB H 1.940 0.03 1 211 19 19 ILE HD1 H 0.720 0.03 1 212 19 19 ILE HG12 H 0.940 0.03 1 213 19 19 ILE HG13 H 1.850 0.03 1 214 19 19 ILE HG2 H 0.800 0.03 1 215 19 19 ILE C C 176.561 0.3 1 216 19 19 ILE CA C 65.161 0.3 1 217 19 19 ILE CB C 38.112 0.3 1 218 19 19 ILE CD1 C 13.742 0.3 1 219 19 19 ILE CG1 C 29.247 0.3 1 220 19 19 ILE CG2 C 17.500 0.3 1 221 19 19 ILE N N 118.815 0.3 1 222 20 20 ILE H H 7.990 0.03 1 223 20 20 ILE HA H 3.532 0.03 1 224 20 20 ILE HB H 1.372 0.03 1 225 20 20 ILE HD1 H 0.594 0.03 1 226 20 20 ILE HG12 H 1.541 0.03 1 227 20 20 ILE HG13 H 0.921 0.03 1 228 20 20 ILE HG2 H 0.014 0.03 1 229 20 20 ILE C C 177.298 0.3 1 230 20 20 ILE CA C 64.700 0.3 1 231 20 20 ILE CB C 38.189 0.3 1 232 20 20 ILE CD1 C 13.600 0.3 1 233 20 20 ILE CG1 C 28.429 0.3 1 234 20 20 ILE CG2 C 16.560 0.3 1 235 20 20 ILE N N 116.316 0.3 1 236 21 21 PHE H H 8.480 0.03 1 237 21 21 PHE HA H 4.544 0.03 1 238 21 21 PHE HB2 H 2.894 0.03 2 239 21 21 PHE HB3 H 3.113 0.03 2 240 21 21 PHE HD1 H 7.399 0.03 3 241 21 21 PHE HE1 H 7.190 0.03 3 242 21 21 PHE HZ H 7.077 0.03 1 243 21 21 PHE C C 177.203 0.3 1 244 21 21 PHE CA C 59.590 0.3 1 245 21 21 PHE CB C 40.297 0.3 1 246 21 21 PHE CD1 C 132.158 0.3 3 247 21 21 PHE CE1 C 130.700 0.3 3 248 21 21 PHE CZ C 129.080 0.3 1 249 21 21 PHE N N 114.946 0.3 1 250 22 22 GLY H H 7.891 0.03 1 251 22 22 GLY HA2 H 4.147 0.03 2 252 22 22 GLY HA3 H 4.318 0.03 2 253 22 22 GLY CA C 45.391 0.3 1 254 22 22 GLY N N 108.820 0.3 1 255 23 23 PRO HA H 4.223 0.03 1 256 23 23 PRO HB2 H 2.084 0.03 2 257 23 23 PRO HB3 H 2.084 0.03 2 258 23 23 PRO HD2 H 3.574 0.03 2 259 23 23 PRO HD3 H 3.888 0.03 2 260 23 23 PRO HG2 H 1.893 0.03 2 261 23 23 PRO HG3 H 2.162 0.03 2 262 23 23 PRO C C 177.678 0.3 1 263 23 23 PRO CA C 64.707 0.3 1 264 23 23 PRO CB C 31.997 0.3 1 265 23 23 PRO CD C 50.185 0.3 1 266 23 23 PRO CG C 27.465 0.3 1 267 24 24 SER H H 8.405 0.03 1 268 24 24 SER HA H 4.224 0.03 1 269 24 24 SER HB2 H 3.930 0.03 2 270 24 24 SER C C 175.657 0.3 1 271 24 24 SER CA C 61.305 0.3 1 272 24 24 SER CB C 62.861 0.3 1 273 24 24 SER N N 113.156 0.3 1 274 25 25 LYS H H 7.771 0.03 1 275 25 25 LYS HA H 4.504 0.03 1 276 25 25 LYS HB2 H 1.794 0.03 2 277 25 25 LYS HB3 H 1.905 0.03 2 278 25 25 LYS HD2 H 1.643 0.03 2 279 25 25 LYS HE2 H 2.920 0.03 2 280 25 25 LYS HG2 H 1.476 0.03 2 281 25 25 LYS HG3 H 1.431 0.03 2 282 25 25 LYS C C 176.679 0.3 1 283 25 25 LYS CA C 55.122 0.3 1 284 25 25 LYS CB C 32.898 0.3 1 285 25 25 LYS CE C 41.700 0.3 1 286 25 25 LYS CG C 25.120 0.3 1 287 25 25 LYS N N 119.582 0.3 1 288 26 26 LEU H H 7.750 0.03 1 289 26 26 LEU HA H 4.167 0.03 1 290 26 26 LEU HB2 H 1.880 0.03 2 291 26 26 LEU HB3 H 1.546 0.03 2 292 26 26 LEU HD1 H 0.911 0.03 2 293 26 26 LEU HD2 H 0.830 0.03 2 294 26 26 LEU HG H 1.788 0.03 1 295 26 26 LEU C C 179.153 0.3 1 296 26 26 LEU CA C 57.913 0.3 1 297 26 26 LEU CB C 40.181 0.3 1 298 26 26 LEU CD1 C 25.187 0.3 1 299 26 26 LEU CD2 C 24.385 0.3 1 300 26 26 LEU CG C 27.148 0.3 1 301 26 26 LEU N N 120.046 0.3 1 302 27 27 PRO HA H 4.217 0.03 1 303 27 27 PRO HB2 H 1.926 0.03 2 304 27 27 PRO HB3 H 2.322 0.03 2 305 27 27 PRO HD2 H 3.715 0.03 2 306 27 27 PRO HD3 H 3.616 0.03 2 307 27 27 PRO HG2 H 1.792 0.03 2 308 27 27 PRO HG3 H 2.161 0.03 2 309 27 27 PRO C C 177.892 0.3 1 310 27 27 PRO CA C 65.850 0.3 1 311 27 27 PRO CB C 31.240 0.3 1 312 27 27 PRO CD C 50.330 0.3 1 313 27 27 PRO CG C 28.663 0.3 1 314 28 28 GLU H H 7.940 0.03 1 315 28 28 GLU HA H 4.069 0.03 1 316 28 28 GLU HB2 H 2.013 0.03 2 317 28 28 GLU HB3 H 2.104 0.03 2 318 28 28 GLU HG2 H 2.290 0.03 2 319 28 28 GLU C C 179.272 0.3 1 320 28 28 GLU CA C 59.012 0.3 1 321 28 28 GLU CB C 29.377 0.3 1 322 28 28 GLU CG C 36.684 0.3 1 323 28 28 GLU N N 117.928 0.3 1 324 29 29 ILE H H 8.118 0.03 1 325 29 29 ILE HA H 3.774 0.03 1 326 29 29 ILE HB H 1.869 0.03 1 327 29 29 ILE HD1 H 0.601 0.03 1 328 29 29 ILE HG12 H 1.012 0.03 1 329 29 29 ILE HG13 H 1.471 0.03 1 330 29 29 ILE HG2 H 0.740 0.03 1 331 29 29 ILE C C 177.536 0.3 1 332 29 29 ILE CA C 64.010 0.3 1 333 29 29 ILE CB C 37.889 0.3 1 334 29 29 ILE CD1 C 13.211 0.3 1 335 29 29 ILE CG1 C 28.297 0.3 1 336 29 29 ILE CG2 C 17.475 0.3 1 337 29 29 ILE N N 121.110 0.3 1 338 30 30 GLY H H 8.653 0.03 1 339 30 30 GLY HA2 H 3.720 0.03 2 340 30 30 GLY C C 175.000 0.3 1 341 30 30 GLY CA C 47.350 0.3 1 342 30 30 GLY N N 108.108 0.3 1 343 31 31 ARG H H 8.210 0.03 1 344 31 31 ARG HA H 3.990 0.03 1 345 31 31 ARG HB2 H 1.864 0.03 2 346 31 31 ARG HD2 H 3.150 0.03 2 347 31 31 ARG HD3 H 3.225 0.03 2 348 31 31 ARG HG2 H 1.549 0.03 2 349 31 31 ARG HG3 H 1.787 0.03 2 350 31 31 ARG C C 178.300 0.3 1 351 31 31 ARG CA C 59.579 0.3 1 352 31 31 ARG CB C 30.303 0.3 1 353 31 31 ARG CD C 43.457 0.3 1 354 31 31 ARG CG C 28.622 0.3 1 355 31 31 ARG N N 121.082 0.3 1 356 32 32 ALA H H 7.947 0.03 1 357 32 32 ALA HA H 4.128 0.03 1 358 32 32 ALA HB H 1.477 0.03 1 359 32 32 ALA C C 180.200 0.3 1 360 32 32 ALA CA C 54.874 0.3 1 361 32 32 ALA CB C 18.414 0.3 1 362 32 32 ALA N N 122.152 0.3 1 363 33 33 ALA H H 8.471 0.03 1 364 33 33 ALA HA H 4.024 0.03 1 365 33 33 ALA HB H 1.426 0.03 1 366 33 33 ALA C C 179.000 0.3 1 367 33 33 ALA CA C 54.836 0.3 1 368 33 33 ALA CB C 18.480 0.3 1 369 33 33 ALA N N 121.955 0.3 1 370 34 34 GLY H H 8.467 0.03 1 371 34 34 GLY HA2 H 3.667 0.03 2 372 34 34 GLY HA3 H 3.783 0.03 2 373 34 34 GLY C C 175.000 0.3 1 374 34 34 GLY CA C 47.460 0.3 1 375 34 34 GLY N N 105.800 0.3 1 376 35 35 ARG H H 8.225 0.03 1 377 35 35 ARG HA H 4.094 0.03 1 378 35 35 ARG HB2 H 1.908 0.03 2 379 35 35 ARG HD2 H 3.164 0.03 2 380 35 35 ARG HD3 H 3.186 0.03 2 381 35 35 ARG HG2 H 1.603 0.03 2 382 35 35 ARG HG3 H 1.746 0.03 2 383 35 35 ARG C C 178.300 0.3 1 384 35 35 ARG CA C 58.890 0.3 1 385 35 35 ARG CB C 30.220 0.3 1 386 35 35 ARG CD C 43.390 0.3 1 387 35 35 ARG CG C 27.727 0.3 1 388 35 35 ARG N N 121.100 0.3 1 389 36 36 THR H H 7.911 0.03 1 390 36 36 THR HA H 3.996 0.03 1 391 36 36 THR HB H 4.238 0.03 1 392 36 36 THR HG2 H 1.180 0.03 1 393 36 36 THR C C 176.132 0.3 1 394 36 36 THR CA C 66.239 0.3 1 395 36 36 THR CB C 68.920 0.3 1 396 36 36 THR CG2 C 22.000 0.3 1 397 36 36 THR N N 116.074 0.3 1 398 37 37 LEU H H 8.229 0.03 1 399 37 37 LEU HA H 4.070 0.03 1 400 37 37 LEU HB2 H 1.619 0.03 2 401 37 37 LEU HB3 H 1.819 0.03 2 402 37 37 LEU HD1 H 0.847 0.03 2 403 37 37 LEU HD2 H 0.881 0.03 2 404 37 37 LEU HG H 1.769 0.03 1 405 37 37 LEU C C 178.400 0.3 1 406 37 37 LEU CA C 58.053 0.3 1 407 37 37 LEU CB C 42.020 0.3 1 408 37 37 LEU CD1 C 24.200 0.3 1 409 37 37 LEU CD2 C 25.191 0.3 1 410 37 37 LEU CG C 27.204 0.3 1 411 37 37 LEU N N 121.827 0.3 1 412 38 38 LEU H H 7.914 0.03 1 413 38 38 LEU HA H 4.055 0.03 1 414 38 38 LEU HB2 H 1.585 0.03 2 415 38 38 LEU HB3 H 1.836 0.03 2 416 38 38 LEU HD1 H 0.881 0.03 2 417 38 38 LEU HD2 H 0.857 0.03 2 418 38 38 LEU HG H 1.750 0.03 1 419 38 38 LEU C C 179.300 0.3 1 420 38 38 LEU CA C 57.535 0.3 1 421 38 38 LEU CB C 41.423 0.3 1 422 38 38 LEU CD1 C 25.166 0.3 1 423 38 38 LEU CD2 C 23.583 0.3 1 424 38 38 LEU CG C 26.772 0.3 1 425 38 38 LEU N N 118.331 0.3 1 426 39 39 GLU H H 7.920 0.03 1 427 39 39 GLU HA H 4.118 0.03 1 428 39 39 GLU HB2 H 2.005 0.03 2 429 39 39 GLU HB3 H 2.085 0.03 2 430 39 39 GLU HG2 H 2.190 0.03 2 431 39 39 GLU HG3 H 2.318 0.03 2 432 39 39 GLU C C 178.500 0.3 1 433 39 39 GLU CA C 58.110 0.3 1 434 39 39 GLU CB C 29.450 0.3 1 435 39 39 GLU CG C 36.503 0.3 1 436 39 39 GLU N N 119.782 0.3 1 437 40 40 PHE H H 8.113 0.03 1 438 40 40 PHE HA H 4.420 0.03 1 439 40 40 PHE HB2 H 3.218 0.03 2 440 40 40 PHE HB3 H 3.173 0.03 2 441 40 40 PHE HD1 H 7.229 0.03 3 442 40 40 PHE HE1 H 7.260 0.03 3 443 40 40 PHE HZ H 7.196 0.03 1 444 40 40 PHE C C 177.250 0.3 1 445 40 40 PHE CA C 59.820 0.3 1 446 40 40 PHE CB C 39.031 0.3 1 447 40 40 PHE CD1 C 131.700 0.3 3 448 40 40 PHE CE1 C 131.800 0.3 3 449 40 40 PHE CZ C 129.700 0.3 1 450 40 40 PHE N N 120.467 0.3 1 451 41 41 LYS H H 8.224 0.03 1 452 41 41 LYS HA H 4.040 0.03 1 453 41 41 LYS HB2 H 1.843 0.03 2 454 41 41 LYS HB3 H 1.939 0.03 2 455 41 41 LYS HD2 H 1.664 0.03 2 456 41 41 LYS HE2 H 2.899 0.03 2 457 41 41 LYS HG2 H 1.461 0.03 2 458 41 41 LYS C C 177.500 0.3 1 459 41 41 LYS CA C 58.187 0.3 1 460 41 41 LYS CB C 32.595 0.3 1 461 41 41 LYS CD C 29.340 0.3 1 462 41 41 LYS CE C 41.673 0.3 1 463 41 41 LYS CG C 24.959 0.3 1 464 41 41 LYS N N 120.878 0.3 1 465 42 42 SER H H 8.141 0.03 1 466 42 42 SER HA H 4.267 0.03 1 467 42 42 SER HB2 H 3.912 0.03 2 468 42 42 SER C C 175.419 0.3 1 469 42 42 SER CA C 60.106 0.3 1 470 42 42 SER CB C 63.392 0.3 1 471 42 42 SER N N 115.470 0.3 1 472 43 43 ALA H H 8.146 0.03 1 473 43 43 ALA HA H 4.277 0.03 1 474 43 43 ALA HB H 1.427 0.03 1 475 43 43 ALA C C 178.570 0.3 1 476 43 43 ALA CA C 53.682 0.3 1 477 43 43 ALA CB C 18.957 0.3 1 478 43 43 ALA N N 125.115 0.3 1 479 44 44 THR H H 7.935 0.03 1 480 44 44 THR HA H 4.096 0.03 1 481 44 44 THR HB H 4.146 0.03 1 482 44 44 THR HG2 H 1.093 0.03 1 483 44 44 THR C C 175.300 0.3 1 484 44 44 THR CA C 63.380 0.3 1 485 44 44 THR CB C 69.326 0.3 1 486 44 44 THR CG2 C 21.922 0.3 1 487 44 44 THR N N 112.205 0.3 1 488 45 45 LYS H H 8.024 0.03 1 489 45 45 LYS HA H 4.168 0.03 1 490 45 45 LYS HB2 H 1.820 0.03 2 491 45 45 LYS HB3 H 1.854 0.03 2 492 45 45 LYS HD2 H 1.648 0.03 2 493 45 45 LYS HE2 H 2.932 0.03 2 494 45 45 LYS HG2 H 1.425 0.03 2 495 45 45 LYS C C 177.300 0.3 1 496 45 45 LYS CA C 57.658 0.3 1 497 45 45 LYS CB C 32.672 0.3 1 498 45 45 LYS CD C 28.688 0.3 1 499 45 45 LYS CE C 41.750 0.3 1 500 45 45 LYS CG C 24.627 0.3 1 501 45 45 LYS N N 123.368 0.3 1 502 46 46 SER H H 8.192 0.03 1 503 46 46 SER HA H 4.346 0.03 1 504 46 46 SER HB2 H 3.844 0.03 2 505 46 46 SER C C 174.900 0.3 1 506 46 46 SER CA C 59.390 0.3 1 507 46 46 SER CB C 63.474 0.3 1 508 46 46 SER N N 116.276 0.3 1 509 47 47 LEU H H 8.086 0.03 1 510 47 47 LEU HA H 4.277 0.03 1 511 47 47 LEU HB2 H 1.568 0.03 2 512 47 47 LEU HB3 H 1.711 0.03 2 513 47 47 LEU HD1 H 0.880 0.03 2 514 47 47 LEU HD2 H 0.833 0.03 2 515 47 47 LEU HG H 1.670 0.03 1 516 47 47 LEU C C 177.220 0.3 1 517 47 47 LEU CA C 55.931 0.3 1 518 47 47 LEU CB C 42.626 0.3 1 519 47 47 LEU CD1 C 25.170 0.3 1 520 47 47 LEU CD2 C 23.991 0.3 1 521 47 47 LEU CG C 26.849 0.3 1 522 47 47 LEU N N 123.450 0.3 1 523 48 48 VAL H H 7.824 0.03 1 524 48 48 VAL HA H 4.154 0.03 1 525 48 48 VAL HB H 2.114 0.03 1 526 48 48 VAL HG1 H 0.892 0.03 2 527 48 48 VAL HG2 H 0.885 0.03 2 528 48 48 VAL C C 176.014 0.3 1 529 48 48 VAL CA C 62.113 0.3 1 530 48 48 VAL CB C 32.872 0.3 1 531 48 48 VAL CG1 C 20.485 0.3 1 532 48 48 VAL CG2 C 21.486 0.3 1 533 48 48 VAL N N 117.115 0.3 1 534 49 49 SER H H 8.283 0.03 1 535 49 49 SER HA H 4.430 0.03 1 536 49 49 SER HB2 H 3.831 0.03 2 537 49 49 SER HB3 H 3.849 0.03 2 538 49 49 SER C C 175.000 0.3 1 539 49 49 SER CA C 58.669 0.3 1 540 49 49 SER CB C 64.163 0.3 1 541 49 49 SER N N 118.766 0.3 1 542 50 50 GLY H H 8.409 0.03 1 543 50 50 GLY HA2 H 3.960 0.03 2 544 50 50 GLY C C 173.849 0.3 1 545 50 50 GLY CA C 45.343 0.3 1 546 50 50 GLY N N 111.601 0.3 1 547 51 51 ASP H H 8.268 0.03 1 548 51 51 ASP HA H 4.570 0.03 1 549 51 51 ASP HB2 H 2.533 0.03 2 550 51 51 ASP HB3 H 2.650 0.03 2 551 51 51 ASP C C 176.470 0.3 1 552 51 51 ASP CA C 54.202 0.3 1 553 51 51 ASP CB C 41.330 0.3 1 554 51 51 ASP N N 121.061 0.3 1 555 52 52 GLU H H 8.470 0.03 1 556 52 52 GLU HA H 4.200 0.03 1 557 52 52 GLU HB2 H 1.914 0.03 2 558 52 52 GLU HB3 H 2.001 0.03 2 559 52 52 GLU HG2 H 2.199 0.03 2 560 52 52 GLU HG3 H 2.241 0.03 2 561 52 52 GLU C C 176.600 0.3 1 562 52 52 GLU CA C 56.877 0.3 1 563 52 52 GLU CB C 30.068 0.3 1 564 52 52 GLU CG C 36.085 0.3 1 565 52 52 GLU N N 122.321 0.3 1 566 53 53 LYS H H 8.326 0.03 1 567 53 53 LYS HA H 4.248 0.03 1 568 53 53 LYS HB2 H 1.725 0.03 2 569 53 53 LYS HB3 H 1.792 0.03 2 570 53 53 LYS HD2 H 1.621 0.03 2 571 53 53 LYS HE2 H 2.940 0.03 2 572 53 53 LYS HG2 H 1.374 0.03 2 573 53 53 LYS C C 176.600 0.3 1 574 53 53 LYS CA C 56.330 0.3 1 575 53 53 LYS CB C 32.999 0.3 1 576 53 53 LYS CD C 29.064 0.3 1 577 53 53 LYS CE C 42.120 0.3 1 578 53 53 LYS CG C 24.608 0.3 1 579 53 53 LYS N N 122.557 0.3 1 580 54 54 GLU H H 8.323 0.03 1 581 54 54 GLU HA H 4.204 0.03 1 582 54 54 GLU HB2 H 1.902 0.03 2 583 54 54 GLU HB3 H 1.973 0.03 2 584 54 54 GLU HG2 H 2.183 0.03 2 585 54 54 GLU C C 176.500 0.3 1 586 54 54 GLU CA C 56.405 0.3 1 587 54 54 GLU CB C 30.220 0.3 1 588 54 54 GLU CG C 36.120 0.3 1 589 54 54 GLU N N 122.709 0.3 1 590 55 55 GLU H H 8.444 0.03 1 591 55 55 GLU HA H 4.219 0.03 1 592 55 55 GLU HB2 H 1.881 0.03 2 593 55 55 GLU HB3 H 1.981 0.03 2 594 55 55 GLU HG2 H 2.206 0.03 2 595 55 55 GLU C C 176.560 0.3 1 596 55 55 GLU CA C 56.540 0.3 1 597 55 55 GLU CB C 30.187 0.3 1 598 55 55 GLU CG C 36.088 0.3 1 599 55 55 GLU N N 123.800 0.3 1 600 56 56 LYS H H 8.370 0.03 1 601 56 56 LYS HA H 4.319 0.03 1 602 56 56 LYS HB2 H 1.732 0.03 2 603 56 56 LYS HB3 H 1.789 0.03 2 604 56 56 LYS HD2 H 1.620 0.03 2 605 56 56 LYS HE2 H 2.940 0.03 2 606 56 56 LYS HG2 H 1.389 0.03 2 607 56 56 LYS C C 176.750 0.3 1 608 56 56 LYS CA C 56.246 0.3 1 609 56 56 LYS CB C 32.825 0.3 1 610 56 56 LYS CD C 29.000 0.3 1 611 56 56 LYS CE C 42.210 0.3 1 612 56 56 LYS CG C 24.550 0.3 1 613 56 56 LYS N N 123.514 0.3 1 614 57 57 SER H H 8.340 0.03 1 615 57 57 SER HA H 4.343 0.03 1 616 57 57 SER HB2 H 3.849 0.03 2 617 57 57 SER C C 174.700 0.3 1 618 57 57 SER CA C 58.481 0.3 1 619 57 57 SER CB C 63.692 0.3 1 620 57 57 SER N N 117.848 0.3 1 621 58 58 ALA H H 8.402 0.03 1 622 58 58 ALA HA H 4.258 0.03 1 623 58 58 ALA HB H 1.358 0.03 1 624 58 58 ALA C C 177.950 0.3 1 625 58 58 ALA CA C 52.922 0.3 1 626 58 58 ALA CB C 19.033 0.3 1 627 58 58 ALA N N 127.036 0.3 1 628 59 59 GLU H H 8.284 0.03 1 629 59 59 GLU HA H 4.210 0.03 1 630 59 59 GLU HB2 H 1.888 0.03 2 631 59 59 GLU HB3 H 1.982 0.03 2 632 59 59 GLU HG2 H 2.200 0.03 2 633 59 59 GLU C C 176.800 0.3 1 634 59 59 GLU CA C 56.808 0.3 1 635 59 59 GLU CB C 29.990 0.3 1 636 59 59 GLU CG C 36.178 0.3 1 637 59 59 GLU N N 120.191 0.3 1 638 60 60 LEU H H 8.171 0.03 1 639 60 60 LEU HA H 4.332 0.03 1 640 60 60 LEU HB2 H 1.574 0.03 2 641 60 60 LEU HB3 H 1.637 0.03 2 642 60 60 LEU HD1 H 0.886 0.03 2 643 60 60 LEU HD2 H 0.828 0.03 2 644 60 60 LEU HG H 1.591 0.03 1 645 60 60 LEU C C 177.800 0.3 1 646 60 60 LEU CA C 55.505 0.3 1 647 60 60 LEU CB C 42.096 0.3 1 648 60 60 LEU CD1 C 24.788 0.3 1 649 60 60 LEU CD2 C 23.283 0.3 1 650 60 60 LEU CG C 26.907 0.3 1 651 60 60 LEU N N 123.201 0.3 1 652 61 61 THR H H 7.977 0.03 1 653 61 61 THR HA H 4.233 0.03 1 654 61 61 THR HB H 4.168 0.03 1 655 61 61 THR HG2 H 1.150 0.03 1 656 61 61 THR C C 174.250 0.3 1 657 61 61 THR CA C 61.978 0.3 1 658 61 61 THR CB C 69.603 0.3 1 659 61 61 THR CG2 C 21.562 0.3 1 660 61 61 THR N N 114.785 0.3 1 661 62 62 ALA H H 8.135 0.03 1 662 62 62 ALA HA H 4.301 0.03 1 663 62 62 ALA HB H 1.314 0.03 1 664 62 62 ALA C C 177.600 0.3 1 665 62 62 ALA CA C 52.517 0.3 1 666 62 62 ALA CB C 19.033 0.3 1 667 62 62 ALA N N 126.887 0.3 1 668 63 63 VAL H H 8.006 0.03 1 669 63 63 VAL HA H 4.007 0.03 1 670 63 63 VAL HB H 1.992 0.03 1 671 63 63 VAL HG1 H 0.883 0.03 2 672 63 63 VAL HG2 H 0.883 0.03 2 673 63 63 VAL C C 176.300 0.3 1 674 63 63 VAL CA C 62.324 0.3 1 675 63 63 VAL CB C 32.814 0.3 1 676 63 63 VAL CG1 C 20.714 0.3 1 677 63 63 VAL CG2 C 20.714 0.3 1 678 63 63 VAL N N 120.145 0.3 1 679 64 64 LYS H H 8.320 0.03 1 680 64 64 LYS HA H 4.248 0.03 1 681 64 64 LYS HB2 H 1.718 0.03 2 682 64 64 LYS HB3 H 1.753 0.03 2 683 64 64 LYS HD2 H 1.620 0.03 2 684 64 64 LYS HE2 H 2.935 0.03 2 685 64 64 LYS HG2 H 1.404 0.03 2 686 64 64 LYS C C 176.580 0.3 1 687 64 64 LYS CA C 56.195 0.3 1 688 64 64 LYS CB C 32.748 0.3 1 689 64 64 LYS CD C 29.376 0.3 1 690 64 64 LYS CE C 42.299 0.3 1 691 64 64 LYS CG C 24.665 0.3 1 692 64 64 LYS N N 126.045 0.3 1 693 65 65 GLN H H 8.421 0.03 1 694 65 65 GLN HA H 4.239 0.03 1 695 65 65 GLN HB2 H 1.906 0.03 2 696 65 65 GLN HB3 H 2.022 0.03 2 697 65 65 GLN HE21 H 7.502 0.03 2 698 65 65 GLN HE22 H 6.850 0.03 2 699 65 65 GLN HG2 H 2.288 0.03 2 700 65 65 GLN C C 175.600 0.3 1 701 65 65 GLN CA C 55.749 0.3 1 702 65 65 GLN CB C 29.688 0.3 1 703 65 65 GLN CG C 33.743 0.3 1 704 65 65 GLN N N 122.717 0.3 1 705 65 65 GLN NE2 N 113.052 0.3 1 706 66 66 ASP H H 8.399 0.03 1 707 66 66 ASP HA H 4.550 0.03 1 708 66 66 ASP HB2 H 2.574 0.03 2 709 66 66 ASP HB3 H 2.636 0.03 2 710 66 66 ASP C C 176.608 0.3 1 711 66 66 ASP CA C 54.126 0.3 1 712 66 66 ASP CB C 41.253 0.3 1 713 66 66 ASP N N 122.938 0.3 1 714 67 67 LYS H H 8.396 0.03 1 715 67 67 LYS HA H 4.189 0.03 1 716 67 67 LYS HB2 H 1.756 0.03 2 717 67 67 LYS HD2 H 1.624 0.03 2 718 67 67 LYS HE2 H 2.932 0.03 2 719 67 67 LYS HG2 H 1.361 0.03 2 720 67 67 LYS C C 176.700 0.3 1 721 67 67 LYS CA C 56.893 0.3 1 722 67 67 LYS CB C 32.519 0.3 1 723 67 67 LYS CD C 28.611 0.3 1 724 67 67 LYS CE C 42.116 0.3 1 725 67 67 LYS CG C 24.473 0.3 1 726 67 67 LYS N N 123.040 0.3 1 727 68 68 ASN H H 8.465 0.03 1 728 68 68 ASN HA H 4.632 0.03 1 729 68 68 ASN HB2 H 2.697 0.03 2 730 68 68 ASN HB3 H 2.785 0.03 2 731 68 68 ASN HD21 H 7.668 0.03 2 732 68 68 ASN HD22 H 6.907 0.03 2 733 68 68 ASN C C 175.200 0.3 1 734 68 68 ASN CA C 53.283 0.3 1 735 68 68 ASN CB C 38.802 0.3 1 736 68 68 ASN N N 119.500 0.3 1 737 68 68 ASN ND2 N 114.019 0.3 1 738 69 69 ALA H H 8.077 0.03 1 739 69 69 ALA HA H 4.237 0.03 1 740 69 69 ALA HB H 1.347 0.03 1 741 69 69 ALA C C 178.200 0.3 1 742 69 69 ALA CA C 53.053 0.3 1 743 69 69 ALA CB C 19.033 0.3 1 744 69 69 ALA N N 124.780 0.3 1 745 70 70 GLY H H 8.391 0.03 1 746 70 70 GLY HA2 H 3.893 0.03 2 747 70 70 GLY C C 174.254 0.3 1 748 70 70 GLY CA C 45.391 0.3 1 749 70 70 GLY N N 108.457 0.3 1 750 71 71 LEU H H 7.959 0.03 1 751 71 71 LEU HA H 4.251 0.03 1 752 71 71 LEU HB2 H 1.479 0.03 2 753 71 71 LEU HD1 H 0.840 0.03 2 754 71 71 LEU HD2 H 0.782 0.03 2 755 71 71 LEU HG H 1.509 0.03 1 756 71 71 LEU C C 177.550 0.3 1 757 71 71 LEU CA C 55.122 0.3 1 758 71 71 LEU CB C 42.326 0.3 1 759 71 71 LEU CD1 C 24.844 0.3 1 760 71 71 LEU CD2 C 23.237 0.3 1 761 71 71 LEU CG C 26.678 0.3 1 762 71 71 LEU N N 121.748 0.3 1 763 72 72 GLU H H 8.448 0.03 1 764 72 72 GLU HA H 4.120 0.03 1 765 72 72 GLU HB2 H 1.834 0.03 2 766 72 72 GLU HG2 H 2.071 0.03 2 767 72 72 GLU HG3 H 2.127 0.03 2 768 72 72 GLU C C 176.250 0.3 1 769 72 72 GLU CA C 56.737 0.3 1 770 72 72 GLU CB C 29.990 0.3 1 771 72 72 GLU CG C 35.967 0.3 1 772 72 72 GLU N N 121.636 0.3 1 773 73 73 HIS H H 8.185 0.03 1 774 73 73 HIS HA H 4.481 0.03 1 775 73 73 HIS HB2 H 2.956 0.03 2 776 73 73 HIS HB3 H 2.918 0.03 2 777 73 73 HIS C C 175.110 0.3 1 778 73 73 HIS CA C 56.202 0.3 1 779 73 73 HIS CB C 30.700 0.3 1 780 73 73 HIS N N 120.467 0.3 1 781 74 74 HIS H H 8.220 0.03 1 782 74 74 HIS N N 121.200 0.3 1 783 77 77 HIS C C 174.200 0.3 1 784 78 78 HIS H H 7.950 0.03 1 785 78 78 HIS HA H 4.360 0.03 1 786 78 78 HIS HB2 H 2.980 0.03 2 787 78 78 HIS HB3 H 3.089 0.03 2 788 78 78 HIS CA C 57.500 0.3 1 789 78 78 HIS CB C 30.600 0.3 1 790 78 78 HIS N N 126.300 0.3 1 stop_ save_