data_15371 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; antimicrobial resistance protein ; _BMRB_accession_number 15371 _BMRB_flat_file_name bmr15371.str _Entry_type original _Submission_date 2007-07-10 _Accession_date 2007-07-10 _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 Jin Changwen . . 2 Fu Wenyu . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 489 "13C chemical shifts" 368 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-18 original author . stop_ _Original_release_date 2008-08-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'First structure of the polymyxin resistance proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17686460 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fu Wenyu . . 2 Yang Fan . . 3 Kang Xue . . 4 Zhang Xinxin . . 5 Li You . . 6 Xia Bin . . 7 Jin Changwen . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_name_full 'Biochemical and Biophysical Research Communications' _Journal_volume 361 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1033 _Page_last 1037 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'antimicrobial resistance protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'antimicrobial resistance protein' $antimicrobial_resistance_protein 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_antimicrobial_resistance_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common antimicrobial_resistance_protein _Molecular_mass 9887.615 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; MEWLVKKSCCNKQDNRHVLM LCDAGGAIKMIAEVKSDFAV KVGDLLSPLQNALYCINREK LHTVKVLSASSYSPDEWERQ CKVAGKTQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 TRP 4 LEU 5 VAL 6 LYS 7 LYS 8 SER 9 CYS 10 CYS 11 ASN 12 LYS 13 GLN 14 ASP 15 ASN 16 ARG 17 HIS 18 VAL 19 LEU 20 MET 21 LEU 22 CYS 23 ASP 24 ALA 25 GLY 26 GLY 27 ALA 28 ILE 29 LYS 30 MET 31 ILE 32 ALA 33 GLU 34 VAL 35 LYS 36 SER 37 ASP 38 PHE 39 ALA 40 VAL 41 LYS 42 VAL 43 GLY 44 ASP 45 LEU 46 LEU 47 SER 48 PRO 49 LEU 50 GLN 51 ASN 52 ALA 53 LEU 54 TYR 55 CYS 56 ILE 57 ASN 58 ARG 59 GLU 60 LYS 61 LEU 62 HIS 63 THR 64 VAL 65 LYS 66 VAL 67 LEU 68 SER 69 ALA 70 SER 71 SER 72 TYR 73 SER 74 PRO 75 ASP 76 GLU 77 TRP 78 GLU 79 ARG 80 GLN 81 CYS 82 LYS 83 VAL 84 ALA 85 GLY 86 LYS 87 THR 88 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-21 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 2JSO "Antimicrobial Resistance Protein" 100.00 88 100.00 100.00 2.38e-57 PDB 4HN7 "Crystal Structure Of E. Coli Pmrd" 100.00 88 100.00 100.00 2.38e-57 DBJ BAA16079 "polymyxin resistance protein B [Escherichia coli str. K12 substr. W3110]" 100.00 88 100.00 100.00 2.38e-57 DBJ BAB36570 "polymyxin resistance protein B [Escherichia coli O157:H7 str. Sakai]" 100.00 98 98.86 98.86 1.56e-56 DBJ BAG78043 "polymyxin resistance protein [Escherichia coli SE11]" 100.00 88 97.73 97.73 4.38e-56 DBJ BAI26457 "polymyxin resistance protein B [Escherichia coli O26:H11 str. 11368]" 100.00 88 97.73 97.73 4.38e-56 DBJ BAI31496 "polymyxin resistance protein B [Escherichia coli O103:H2 str. 12009]" 100.00 88 100.00 100.00 2.38e-57 EMBL CAQ32662 "polymyxin B resistance protein [Escherichia coli BL21(DE3)]" 100.00 88 100.00 100.00 2.38e-57 EMBL CAQ99179 "polymyxin resistance protein B [Escherichia coli IAI1]" 100.00 88 100.00 100.00 2.38e-57 EMBL CAR13784 "polymyxin resistance protein B [Escherichia coli UMN026]" 100.00 88 97.73 97.73 4.38e-56 EMBL CAU98375 "polymyxin resistance protein B [Escherichia coli 55989]" 100.00 88 98.86 98.86 3.80e-56 EMBL CBG35335 "polymyxin B resistance protein [Escherichia coli 042]" 100.00 88 97.73 97.73 4.38e-56 GB AAC75319 "inactive two-component system connector protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 88 100.00 100.00 2.38e-57 GB AAG57391 "polymyxin resistance protein B [Escherichia coli O157:H7 str. EDL933]" 100.00 98 98.86 98.86 1.56e-56 GB AAG57392 "hypothetical protein Z3518 [Escherichia coli O157:H7 str. EDL933]" 100.00 88 98.86 98.86 2.96e-56 GB AAV92796 "PmrD [Escherichia coli]" 100.00 88 100.00 100.00 2.38e-57 GB AAV92797 "PmrD [Escherichia coli]" 100.00 88 100.00 100.00 2.38e-57 REF NP_311174 "polymyxin resistance protein B [Escherichia coli O157:H7 str. Sakai]" 100.00 98 98.86 98.86 1.56e-56 REF NP_416762 "inactive two-component system connector protein [Escherichia coli str. K-12 substr. MG1655]" 100.00 88 100.00 100.00 2.38e-57 REF WP_000854949 "signal transduction protein PmrD [Escherichia coli]" 100.00 98 98.86 98.86 1.56e-56 REF WP_001295285 "MULTISPECIES: signal transduction protein PmrD [Proteobacteria]" 100.00 88 100.00 100.00 2.38e-57 REF WP_001297080 "MULTISPECIES: signal transduction protein PmrD [Enterobacteriaceae]" 100.00 88 97.73 97.73 4.38e-56 SP P37590 "RecName: Full=Signal transduction protein PmrD; AltName: Full=BasR post-transcriptional activator; AltName: Full=Polymyxin resi" 100.00 88 100.00 100.00 2.38e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $antimicrobial_resistance_protein 'E. coli' 562 Eubacteria . Escherichia coli K12 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 $antimicrobial_resistance_protein 'recombinant technology' . Escherichia coli K12 pET21a(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $antimicrobial_resistance_protein 1 mM '[U-100% 15N]' stop_ save_ save_15N_13C-labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $antimicrobial_resistance_protein 1 mM '[U-100% 13C; U-100% 15N]' 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 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 7.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Koll' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_bruker_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_bruker_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N-labeled save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $15N_13C-labeled save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $15N_13C-labeled save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $15N_13C-labeled save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $15N_13C-labeled save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $15N_13C-labeled save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $15N_13C-labeled save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $15N_13C-labeled save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $15N_13C-labeled save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $15N_13C-labeled save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N_13C-labeled save_ save_3D_1H-13C_NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $15N_13C-labeled save_ save_3D_HCCH-COSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $15N_13C-labeled 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' 80 . mM pH 6.3 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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_ _Software_label $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D HCCH-TOCSY' '3D HNHA' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HCCH-COSY' stop_ loop_ _Sample_label $15N-labeled $15N_13C-labeled stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'antimicrobial resistance protein' _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 HA H 3.921 . 1 2 1 1 MET HB2 H 1.640 . 2 3 1 1 MET HB3 H 1.830 . 2 4 1 1 MET HE H 1.718 . 1 5 1 1 MET HG2 H 1.775 . 2 6 1 1 MET C C 170.709 . 1 7 1 1 MET CA C 54.897 . 1 8 1 1 MET CB C 32.861 . 1 9 1 1 MET CE C 16.577 . 1 10 1 1 MET CG C 30.420 . 1 11 2 2 GLU H H 7.999 . 1 12 2 2 GLU HA H 4.984 . 1 13 2 2 GLU HB2 H 1.870 . 2 14 2 2 GLU HB3 H 1.969 . 2 15 2 2 GLU HG2 H 2.175 . 2 16 2 2 GLU HG3 H 2.392 . 2 17 2 2 GLU C C 175.094 . 1 18 2 2 GLU CA C 55.120 . 1 19 2 2 GLU CB C 31.950 . 1 20 2 2 GLU CG C 37.750 . 1 21 2 2 GLU N N 120.908 . 1 22 3 3 TRP H H 8.696 . 1 23 3 3 TRP HA H 5.013 . 1 24 3 3 TRP HB2 H 2.680 . 2 25 3 3 TRP HB3 H 3.023 . 2 26 3 3 TRP HD1 H 6.703 . 1 27 3 3 TRP HE1 H 9.640 . 3 28 3 3 TRP HE3 H 7.042 . 3 29 3 3 TRP HZ2 H 7.361 . 3 30 3 3 TRP C C 174.415 . 1 31 3 3 TRP CA C 55.120 . 1 32 3 3 TRP CB C 34.680 . 1 33 3 3 TRP N N 120.490 . 1 34 3 3 TRP NE1 N 127.580 . 1 35 4 4 LEU H H 9.575 . 1 36 4 4 LEU HA H 5.102 . 1 37 4 4 LEU HB2 H 1.560 . 2 38 4 4 LEU HD1 H 0.849 . 2 39 4 4 LEU HG H 1.470 . 1 40 4 4 LEU C C 177.091 . 1 41 4 4 LEU CA C 53.614 . 1 42 4 4 LEU CB C 44.200 . 1 43 4 4 LEU CD1 C 24.620 . 1 44 4 4 LEU CG C 27.671 . 1 45 4 4 LEU N N 123.800 . 1 46 5 5 VAL H H 8.810 . 1 47 5 5 VAL HA H 4.112 . 1 48 5 5 VAL HB H 2.355 . 1 49 5 5 VAL HG1 H 0.781 . 2 50 5 5 VAL HG2 H 0.719 . 2 51 5 5 VAL C C 176.410 . 1 52 5 5 VAL CA C 63.064 . 1 53 5 5 VAL CB C 31.160 . 1 54 5 5 VAL CG1 C 21.053 . 1 55 5 5 VAL CG2 C 22.942 . 1 56 5 5 VAL N N 122.700 . 1 57 6 6 LYS H H 9.187 . 1 58 6 6 LYS HA H 4.470 . 1 59 6 6 LYS HB2 H 1.610 . 2 60 6 6 LYS HB3 H 1.714 . 2 61 6 6 LYS HD2 H 1.580 . 2 62 6 6 LYS HE2 H 2.930 . 2 63 6 6 LYS HG2 H 1.380 . 2 64 6 6 LYS C C 176.210 . 1 65 6 6 LYS CA C 55.640 . 1 66 6 6 LYS CB C 33.454 . 1 67 6 6 LYS CD C 27.800 . 1 68 6 6 LYS CE C 42.090 . 1 69 6 6 LYS CG C 24.600 . 1 70 6 6 LYS N N 130.100 . 1 71 7 7 LYS H H 7.595 . 1 72 7 7 LYS HA H 4.494 . 1 73 7 7 LYS HB2 H 0.979 . 2 74 7 7 LYS HB3 H 1.664 . 2 75 7 7 LYS HD2 H 0.665 . 2 76 7 7 LYS HD3 H 1.124 . 2 77 7 7 LYS HE2 H 2.611 . 2 78 7 7 LYS HG2 H 0.970 . 2 79 7 7 LYS HG3 H 1.322 . 2 80 7 7 LYS C C 174.453 . 1 81 7 7 LYS CA C 55.637 . 1 82 7 7 LYS CB C 38.378 . 1 83 7 7 LYS CD C 29.317 . 1 84 7 7 LYS CE C 41.937 . 1 85 7 7 LYS CG C 25.358 . 1 86 7 7 LYS N N 114.500 . 1 87 8 8 SER H H 8.890 . 1 88 8 8 SER HA H 5.400 . 1 89 8 8 SER HB2 H 3.543 . 2 90 8 8 SER HB3 H 3.628 . 2 91 8 8 SER C C 172.921 . 1 92 8 8 SER CA C 56.869 . 1 93 8 8 SER CB C 65.260 . 1 94 8 8 SER N N 115.760 . 1 95 9 9 CYS H H 9.429 . 1 96 9 9 CYS HA H 4.852 . 1 97 9 9 CYS HB2 H 2.827 . 2 98 9 9 CYS C C 173.194 . 1 99 9 9 CYS CA C 58.167 . 1 100 9 9 CYS CB C 29.714 . 1 101 9 9 CYS N N 127.400 . 1 102 10 10 CYS H H 8.910 . 1 103 10 10 CYS HA H 4.798 . 1 104 10 10 CYS HB2 H 2.555 . 2 105 10 10 CYS HB3 H 2.700 . 2 106 10 10 CYS C C 173.569 . 1 107 10 10 CYS CA C 57.675 . 1 108 10 10 CYS CB C 28.504 . 1 109 10 10 CYS N N 127.210 . 1 110 11 11 ASN H H 8.886 . 1 111 11 11 ASN HA H 4.840 . 1 112 11 11 ASN HB2 H 2.726 . 2 113 11 11 ASN HB3 H 3.030 . 2 114 11 11 ASN HD21 H 7.026 . 2 115 11 11 ASN HD22 H 7.722 . 2 116 11 11 ASN C C 175.562 . 1 117 11 11 ASN CA C 52.680 . 1 118 11 11 ASN CB C 39.246 . 1 119 11 11 ASN N N 125.600 . 1 120 11 11 ASN ND2 N 113.140 . 1 121 12 12 LYS H H 8.648 . 1 122 12 12 LYS HA H 4.130 . 1 123 12 12 LYS HB2 H 1.815 . 2 124 12 12 LYS HB3 H 1.862 . 2 125 12 12 LYS HD2 H 1.667 . 2 126 12 12 LYS HE2 H 2.994 . 2 127 12 12 LYS HG2 H 1.509 . 2 128 12 12 LYS HG3 H 1.444 . 2 129 12 12 LYS C C 177.755 . 1 130 12 12 LYS CA C 58.030 . 1 131 12 12 LYS CB C 32.454 . 1 132 12 12 LYS CD C 29.188 . 1 133 12 12 LYS CE C 42.128 . 1 134 12 12 LYS CG C 25.040 . 1 135 12 12 LYS N N 123.640 . 1 136 13 13 GLN H H 8.487 . 1 137 13 13 GLN HA H 4.180 . 1 138 13 13 GLN HB2 H 2.074 . 2 139 13 13 GLN HB3 H 2.074 . 2 140 13 13 GLN HE21 H 7.589 . 2 141 13 13 GLN HE22 H 6.854 . 2 142 13 13 GLN HG2 H 2.361 . 2 143 13 13 GLN HG3 H 2.361 . 2 144 13 13 GLN C C 176.310 . 1 145 13 13 GLN CA C 57.960 . 1 146 13 13 GLN CB C 28.960 . 1 147 13 13 GLN CG C 34.145 . 1 148 13 13 GLN N N 118.500 . 1 149 13 13 GLN NE2 N 112.220 . 1 150 14 14 ASP H H 7.748 . 1 151 14 14 ASP HA H 4.650 . 1 152 14 14 ASP HB2 H 2.569 . 2 153 14 14 ASP HB3 H 2.629 . 2 154 14 14 ASP C C 175.463 . 1 155 14 14 ASP CA C 53.550 . 1 156 14 14 ASP CB C 41.349 . 1 157 14 14 ASP N N 116.860 . 1 158 15 15 ASN H H 8.040 . 1 159 15 15 ASN HA H 4.438 . 1 160 15 15 ASN HB2 H 2.833 . 2 161 15 15 ASN HB3 H 3.106 . 2 162 15 15 ASN HD21 H 7.512 . 2 163 15 15 ASN HD22 H 6.777 . 2 164 15 15 ASN C C 174.266 . 1 165 15 15 ASN CA C 53.922 . 1 166 15 15 ASN CB C 37.459 . 1 167 15 15 ASN N N 116.300 . 1 168 15 15 ASN ND2 N 111.880 . 1 169 16 16 ARG H H 7.846 . 1 170 16 16 ARG HA H 4.868 . 1 171 16 16 ARG HB2 H 1.682 . 2 172 16 16 ARG HB3 H 1.736 . 2 173 16 16 ARG HD2 H 3.150 . 2 174 16 16 ARG HG2 H 1.460 . 2 175 16 16 ARG HG3 H 1.578 . 2 176 16 16 ARG C C 175.269 . 1 177 16 16 ARG CA C 55.626 . 1 178 16 16 ARG CB C 32.645 . 1 179 16 16 ARG CD C 43.400 . 1 180 16 16 ARG CG C 27.750 . 1 181 16 16 ARG N N 118.273 . 1 182 17 17 HIS H H 9.155 . 1 183 17 17 HIS HA H 5.300 . 1 184 17 17 HIS HB2 H 2.849 . 2 185 17 17 HIS HB3 H 3.253 . 2 186 17 17 HIS HD2 H 6.883 . 3 187 17 17 HIS C C 173.451 . 1 188 17 17 HIS CA C 54.385 . 1 189 17 17 HIS CB C 32.770 . 1 190 17 17 HIS N N 123.753 . 1 191 18 18 VAL H H 9.018 . 1 192 18 18 VAL HA H 5.020 . 1 193 18 18 VAL HB H 1.800 . 1 194 18 18 VAL HG1 H 0.752 . 2 195 18 18 VAL HG2 H 0.690 . 2 196 18 18 VAL C C 174.316 . 1 197 18 18 VAL CA C 61.061 . 1 198 18 18 VAL CB C 33.821 . 1 199 18 18 VAL CG1 C 21.000 . 1 200 18 18 VAL CG2 C 22.234 . 1 201 18 18 VAL N N 123.690 . 1 202 19 19 LEU H H 9.459 . 1 203 19 19 LEU HA H 5.430 . 1 204 19 19 LEU HB2 H 1.380 . 2 205 19 19 LEU HB3 H 1.620 . 2 206 19 19 LEU HD1 H 0.713 . 2 207 19 19 LEU HD2 H 0.870 . 2 208 19 19 LEU HG H 1.618 . 1 209 19 19 LEU C C 175.956 . 1 210 19 19 LEU CA C 52.688 . 1 211 19 19 LEU CB C 45.550 . 1 212 19 19 LEU CD1 C 28.000 . 1 213 19 19 LEU CD2 C 23.240 . 1 214 19 19 LEU CG C 26.800 . 1 215 19 19 LEU N N 122.863 . 1 216 20 20 MET H H 8.384 . 1 217 20 20 MET HA H 5.048 . 1 218 20 20 MET HB2 H 0.878 . 2 219 20 20 MET HB3 H 1.278 . 2 220 20 20 MET HE H 0.987 . 1 221 20 20 MET HG2 H 1.760 . 2 222 20 20 MET C C 174.314 . 1 223 20 20 MET CA C 55.168 . 1 224 20 20 MET CB C 33.700 . 1 225 20 20 MET CE C 17.640 . 1 226 20 20 MET CG C 33.120 . 1 227 20 20 MET N N 122.870 . 1 228 21 21 LEU H H 9.110 . 1 229 21 21 LEU HA H 5.390 . 1 230 21 21 LEU HB2 H 1.095 . 2 231 21 21 LEU HB3 H 1.260 . 2 232 21 21 LEU HD1 H -0.084 . 2 233 21 21 LEU HD2 H 1.263 . 2 234 21 21 LEU HG H 0.615 . 1 235 21 21 LEU C C 175.698 . 1 236 21 21 LEU CA C 52.360 . 1 237 21 21 LEU CB C 45.260 . 1 238 21 21 LEU CD1 C 24.550 . 1 239 21 21 LEU CD2 C 26.140 . 1 240 21 21 LEU CG C 25.360 . 1 241 21 21 LEU N N 127.844 . 1 242 22 22 CYS H H 9.135 . 1 243 22 22 CYS HA H 6.030 . 1 244 22 22 CYS HB2 H 2.717 . 2 245 22 22 CYS HB3 H 2.860 . 2 246 22 22 CYS C C 173.800 . 1 247 22 22 CYS CA C 56.011 . 1 248 22 22 CYS CB C 31.950 . 1 249 22 22 CYS N N 118.300 . 1 250 23 23 ASP H H 9.080 . 1 251 23 23 ASP HA H 4.515 . 1 252 23 23 ASP HB2 H 2.370 . 2 253 23 23 ASP HB3 H 2.700 . 2 254 23 23 ASP C C 177.142 . 1 255 23 23 ASP CA C 53.848 . 1 256 23 23 ASP CB C 41.600 . 1 257 23 23 ASP N N 125.500 . 1 258 24 24 ALA H H 8.609 . 1 259 24 24 ALA HA H 3.947 . 1 260 24 24 ALA HB H 1.347 . 1 261 24 24 ALA C C 179.105 . 1 262 24 24 ALA CA C 55.147 . 1 263 24 24 ALA CB C 18.235 . 1 264 24 24 ALA N N 124.848 . 1 265 25 25 GLY H H 8.212 . 1 266 25 25 GLY HA2 H 3.745 . 2 267 25 25 GLY HA3 H 4.122 . 2 268 25 25 GLY C C 175.308 . 1 269 25 25 GLY CA C 45.356 . 1 270 25 25 GLY N N 104.372 . 1 271 26 26 GLY H H 7.756 . 1 272 26 26 GLY HA2 H 3.693 . 2 273 26 26 GLY HA3 H 4.064 . 2 274 26 26 GLY C C 173.328 . 1 275 26 26 GLY CA C 46.063 . 1 276 26 26 GLY N N 109.293 . 1 277 27 27 ALA H H 8.760 . 1 278 27 27 ALA HA H 4.431 . 1 279 27 27 ALA HB H 1.457 . 1 280 27 27 ALA C C 177.930 . 1 281 27 27 ALA CA C 53.723 . 1 282 27 27 ALA CB C 20.760 . 1 283 27 27 ALA N N 124.239 . 1 284 28 28 ILE H H 8.896 . 1 285 28 28 ILE HA H 4.250 . 1 286 28 28 ILE HB H 1.930 . 1 287 28 28 ILE HD1 H 0.870 . 1 288 28 28 ILE HG12 H 1.171 . 1 289 28 28 ILE HG13 H 1.554 . 1 290 28 28 ILE HG2 H 1.126 . 2 291 28 28 ILE C C 174.455 . 1 292 28 28 ILE CA C 61.350 . 1 293 28 28 ILE CB C 38.907 . 1 294 28 28 ILE CD1 C 12.900 . 1 295 28 28 ILE CG1 C 27.223 . 2 296 28 28 ILE CG2 C 18.179 . 1 297 28 28 ILE N N 122.213 . 1 298 29 29 LYS H H 8.340 . 1 299 29 29 LYS HA H 5.540 . 1 300 29 29 LYS HB2 H 1.356 . 2 301 29 29 LYS HB3 H 1.754 . 2 302 29 29 LYS HD2 H 1.370 . 2 303 29 29 LYS HD3 H 1.275 . 2 304 29 29 LYS HE2 H 2.800 . 2 305 29 29 LYS HG2 H 1.381 . 2 306 29 29 LYS HG3 H 1.222 . 2 307 29 29 LYS C C 176.193 . 1 308 29 29 LYS CA C 54.586 . 1 309 29 29 LYS CB C 36.100 . 1 310 29 29 LYS CD C 29.600 . 1 311 29 29 LYS CE C 41.900 . 1 312 29 29 LYS CG C 25.300 . 1 313 29 29 LYS N N 124.440 . 1 314 30 30 MET H H 9.221 . 1 315 30 30 MET HA H 5.170 . 1 316 30 30 MET HB2 H 1.396 . 2 317 30 30 MET HB3 H 1.657 . 2 318 30 30 MET HE H 1.515 . 1 319 30 30 MET HG2 H 2.020 . 2 320 30 30 MET HG3 H 2.100 . 2 321 30 30 MET C C 174.439 . 1 322 30 30 MET CA C 53.750 . 1 323 30 30 MET CB C 37.000 . 1 324 30 30 MET CE C 16.577 . 1 325 30 30 MET CG C 31.920 . 1 326 30 30 MET N N 121.382 . 1 327 31 31 ILE H H 9.208 . 1 328 31 31 ILE HA H 5.063 . 1 329 31 31 ILE HB H 1.705 . 1 330 31 31 ILE HD1 H 1.180 . 1 331 31 31 ILE HG12 H 1.340 . 1 332 31 31 ILE HG13 H 1.930 . 1 333 31 31 ILE HG2 H 0.931 . 2 334 31 31 ILE C C 174.439 . 1 335 31 31 ILE CA C 60.620 . 1 336 31 31 ILE CB C 39.800 . 1 337 31 31 ILE CD1 C 14.800 . 1 338 31 31 ILE CG1 C 29.309 . 2 339 31 31 ILE CG2 C 17.367 . 1 340 31 31 ILE N N 122.000 . 1 341 32 32 ALA H H 9.343 . 1 342 32 32 ALA HA H 5.385 . 1 343 32 32 ALA HB H 0.990 . 1 344 32 32 ALA C C 175.195 . 1 345 32 32 ALA CA C 50.082 . 1 346 32 32 ALA CB C 22.641 . 1 347 32 32 ALA N N 129.533 . 1 348 33 33 GLU H H 8.420 . 1 349 33 33 GLU HA H 5.162 . 1 350 33 33 GLU HB2 H 1.890 . 2 351 33 33 GLU HB3 H 2.082 . 2 352 33 33 GLU HG2 H 2.106 . 2 353 33 33 GLU HG3 H 2.291 . 2 354 33 33 GLU C C 176.450 . 1 355 33 33 GLU CA C 55.294 . 1 356 33 33 GLU CB C 30.855 . 1 357 33 33 GLU CG C 36.694 . 1 358 33 33 GLU N N 124.260 . 1 359 34 34 VAL H H 9.044 . 1 360 34 34 VAL HA H 5.677 . 1 361 34 34 VAL HB H 2.006 . 1 362 34 34 VAL HG1 H 0.534 . 2 363 34 34 VAL HG2 H 0.633 . 2 364 34 34 VAL C C 174.326 . 1 365 34 34 VAL CA C 58.389 . 1 366 34 34 VAL CB C 35.571 . 1 367 34 34 VAL CG1 C 17.847 . 1 368 34 34 VAL CG2 C 21.067 . 1 369 34 34 VAL N N 117.650 . 1 370 35 35 LYS H H 8.900 . 1 371 35 35 LYS HA H 5.052 . 1 372 35 35 LYS HB2 H 1.720 . 2 373 35 35 LYS HB3 H 1.826 . 2 374 35 35 LYS HD2 H 1.736 . 2 375 35 35 LYS HE2 H 2.995 . 2 376 35 35 LYS HG2 H 1.505 . 2 377 35 35 LYS HG3 H 1.458 . 2 378 35 35 LYS C C 175.839 . 1 379 35 35 LYS CA C 55.000 . 1 380 35 35 LYS CB C 36.296 . 1 381 35 35 LYS CD C 29.381 . 1 382 35 35 LYS CE C 42.076 . 1 383 35 35 LYS CG C 25.069 . 1 384 35 35 LYS N N 120.220 . 1 385 36 36 SER H H 8.820 . 1 386 36 36 SER HA H 4.818 . 1 387 36 36 SER HB2 H 3.650 . 2 388 36 36 SER HB3 H 3.913 . 2 389 36 36 SER C C 173.924 . 1 390 36 36 SER CA C 57.932 . 1 391 36 36 SER CB C 65.234 . 1 392 36 36 SER N N 119.040 . 1 393 37 37 ASP H H 9.230 . 1 394 37 37 ASP HA H 4.637 . 1 395 37 37 ASP HB2 H 2.107 . 2 396 37 37 ASP HB3 H 2.429 . 2 397 37 37 ASP C C 174.765 . 1 398 37 37 ASP CA C 54.918 . 1 399 37 37 ASP CB C 40.500 . 1 400 37 37 ASP N N 126.460 . 1 401 38 38 PHE H H 8.435 . 1 402 38 38 PHE HA H 4.411 . 1 403 38 38 PHE HB2 H 2.485 . 2 404 38 38 PHE HB3 H 2.975 . 2 405 38 38 PHE HD1 H 7.174 . 3 406 38 38 PHE HE1 H 7.362 . 3 407 38 38 PHE C C 173.949 . 1 408 38 38 PHE CA C 56.790 . 1 409 38 38 PHE CB C 41.351 . 1 410 38 38 PHE N N 120.050 . 1 411 39 39 ALA H H 8.162 . 1 412 39 39 ALA HA H 4.200 . 1 413 39 39 ALA HB H 1.275 . 1 414 39 39 ALA C C 176.717 . 1 415 39 39 ALA CA C 52.560 . 1 416 39 39 ALA CB C 18.700 . 1 417 39 39 ALA N N 123.726 . 1 418 40 40 VAL H H 7.825 . 1 419 40 40 VAL HA H 4.248 . 1 420 40 40 VAL HB H 1.692 . 1 421 40 40 VAL HG1 H 0.755 . 2 422 40 40 VAL HG2 H 0.850 . 2 423 40 40 VAL C C 174.464 . 1 424 40 40 VAL CA C 61.431 . 1 425 40 40 VAL CB C 33.353 . 1 426 40 40 VAL CG1 C 21.318 . 1 427 40 40 VAL CG2 C 22.917 . 1 428 40 40 VAL N N 122.296 . 1 429 41 41 LYS H H 9.380 . 1 430 41 41 LYS HA H 4.694 . 1 431 41 41 LYS HB2 H 1.700 . 2 432 41 41 LYS HB3 H 1.760 . 2 433 41 41 LYS HD2 H 1.660 . 2 434 41 41 LYS HE2 H 3.006 . 2 435 41 41 LYS HG2 H 1.240 . 2 436 41 41 LYS HG3 H 1.460 . 2 437 41 41 LYS C C 175.606 . 1 438 41 41 LYS CA C 53.977 . 1 439 41 41 LYS CB C 35.671 . 1 440 41 41 LYS CD C 29.050 . 1 441 41 41 LYS CE C 42.123 . 1 442 41 41 LYS CG C 23.745 . 1 443 41 41 LYS N N 128.640 . 1 444 42 42 VAL H H 8.240 . 1 445 42 42 VAL HA H 3.310 . 1 446 42 42 VAL HB H 1.881 . 1 447 42 42 VAL HG1 H 0.917 . 2 448 42 42 VAL HG2 H 0.934 . 2 449 42 42 VAL C C 177.457 . 1 450 42 42 VAL CA C 65.470 . 1 451 42 42 VAL CB C 31.400 . 1 452 42 42 VAL CG1 C 21.190 . 1 453 42 42 VAL CG2 C 22.914 . 1 454 42 42 VAL N N 119.825 . 1 455 43 43 GLY H H 9.225 . 1 456 43 43 GLY HA2 H 3.584 . 2 457 43 43 GLY HA3 H 4.488 . 2 458 43 43 GLY C C 174.222 . 1 459 43 43 GLY CA C 44.419 . 1 460 43 43 GLY N N 116.920 . 1 461 44 44 ASP H H 8.065 . 1 462 44 44 ASP HA H 4.862 . 1 463 44 44 ASP HB2 H 2.388 . 2 464 44 44 ASP HB3 H 2.894 . 2 465 44 44 ASP C C 173.627 . 1 466 44 44 ASP CA C 55.390 . 1 467 44 44 ASP CB C 41.700 . 1 468 44 44 ASP N N 121.100 . 1 469 45 45 LEU H H 8.340 . 1 470 45 45 LEU HA H 5.305 . 1 471 45 45 LEU HB2 H 1.571 . 2 472 45 45 LEU HB3 H 1.790 . 2 473 45 45 LEU HD1 H 0.855 . 2 474 45 45 LEU HD2 H 0.826 . 2 475 45 45 LEU HG H 1.552 . 1 476 45 45 LEU C C 176.894 . 1 477 45 45 LEU CA C 52.925 . 1 478 45 45 LEU CB C 45.875 . 1 479 45 45 LEU CD1 C 24.269 . 1 480 45 45 LEU CD2 C 25.572 . 1 481 45 45 LEU CG C 27.244 . 1 482 45 45 LEU N N 120.331 . 1 483 46 46 LEU H H 9.992 . 1 484 46 46 LEU HA H 5.673 . 1 485 46 46 LEU HB2 H 1.276 . 2 486 46 46 LEU HB3 H 1.786 . 2 487 46 46 LEU HD1 H 0.433 . 2 488 46 46 LEU HD2 H 0.595 . 2 489 46 46 LEU HG H 1.510 . 1 490 46 46 LEU C C 176.459 . 1 491 46 46 LEU CA C 53.210 . 1 492 46 46 LEU CB C 43.618 . 1 493 46 46 LEU CD1 C 25.346 . 1 494 46 46 LEU CD2 C 24.259 . 1 495 46 46 LEU CG C 27.420 . 1 496 46 46 LEU N N 126.360 . 1 497 47 47 SER H H 8.880 . 1 498 47 47 SER HA H 5.495 . 1 499 47 47 SER HB2 H 3.775 . 2 500 47 47 SER HB3 H 4.020 . 2 501 47 47 SER C C 172.069 . 1 502 47 47 SER CA C 55.600 . 1 503 47 47 SER CB C 63.161 . 1 504 47 47 SER N N 118.103 . 1 505 48 48 PRO HA H 3.664 . 1 506 48 48 PRO HB2 H 1.746 . 2 507 48 48 PRO HB3 H 1.915 . 2 508 48 48 PRO HD2 H 4.112 . 2 509 48 48 PRO HD3 H 3.898 . 2 510 48 48 PRO HG2 H 2.060 . 2 511 48 48 PRO HG3 H 2.135 . 2 512 48 48 PRO C C 176.684 . 1 513 48 48 PRO CA C 64.142 . 1 514 48 48 PRO CB C 32.338 . 1 515 48 48 PRO CD C 51.100 . 1 516 48 48 PRO CG C 27.660 . 1 517 49 49 LEU H H 8.417 . 1 518 49 49 LEU HA H 4.522 . 1 519 49 49 LEU HB2 H 1.467 . 2 520 49 49 LEU HB3 H 1.510 . 2 521 49 49 LEU HD1 H 0.868 . 2 522 49 49 LEU HD2 H 0.868 . 2 523 49 49 LEU HG H 1.475 . 1 524 49 49 LEU C C 176.218 . 1 525 49 49 LEU CA C 54.897 . 1 526 49 49 LEU CB C 42.939 . 1 527 49 49 LEU CD1 C 23.320 . 1 528 49 49 LEU CD2 C 26.406 . 1 529 49 49 LEU CG C 27.200 . 1 530 49 49 LEU N N 122.870 . 1 531 50 50 GLN H H 7.727 . 1 532 50 50 GLN HA H 4.404 . 1 533 50 50 GLN HB2 H 1.980 . 2 534 50 50 GLN HB3 H 2.293 . 2 535 50 50 GLN HE21 H 7.520 . 2 536 50 50 GLN HE22 H 6.850 . 2 537 50 50 GLN HG2 H 2.303 . 2 538 50 50 GLN C C 175.188 . 1 539 50 50 GLN CA C 55.489 . 1 540 50 50 GLN CB C 30.435 . 1 541 50 50 GLN CG C 33.536 . 1 542 50 50 GLN N N 115.438 . 1 543 50 50 GLN NE2 N 112.300 . 1 544 51 51 ASN H H 8.870 . 1 545 51 51 ASN HA H 4.357 . 1 546 51 51 ASN HB2 H 2.925 . 2 547 51 51 ASN HB3 H 2.906 . 2 548 51 51 ASN HD21 H 7.662 . 2 549 51 51 ASN HD22 H 6.911 . 2 550 51 51 ASN C C 174.705 . 1 551 51 51 ASN CA C 55.395 . 1 552 51 51 ASN CB C 37.662 . 1 553 51 51 ASN N N 118.955 . 1 554 51 51 ASN ND2 N 112.930 . 1 555 52 52 ALA H H 8.450 . 1 556 52 52 ALA HA H 4.312 . 1 557 52 52 ALA HB H 1.672 . 1 558 52 52 ALA C C 175.204 . 1 559 52 52 ALA CA C 53.392 . 1 560 52 52 ALA CB C 18.161 . 1 561 52 52 ALA N N 120.620 . 1 562 53 53 LEU H H 7.830 . 1 563 53 53 LEU HA H 5.236 . 1 564 53 53 LEU HB2 H 1.650 . 2 565 53 53 LEU HB3 H 1.696 . 2 566 53 53 LEU HD1 H 0.953 . 2 567 53 53 LEU HD2 H 1.016 . 2 568 53 53 LEU HG H 1.653 . 1 569 53 53 LEU C C 175.703 . 1 570 53 53 LEU CA C 54.404 . 1 571 53 53 LEU CB C 45.258 . 1 572 53 53 LEU CD1 C 24.876 . 1 573 53 53 LEU CD2 C 24.760 . 1 574 53 53 LEU CG C 27.392 . 1 575 53 53 LEU N N 119.852 . 1 576 54 54 TYR H H 9.190 . 1 577 54 54 TYR HA H 5.195 . 1 578 54 54 TYR HB2 H 2.666 . 2 579 54 54 TYR HB3 H 2.844 . 2 580 54 54 TYR HD1 H 6.858 . 3 581 54 54 TYR HE1 H 6.579 . 3 582 54 54 TYR HH H 6.940 . 1 583 54 54 TYR C C 174.946 . 1 584 54 54 TYR CA C 56.370 . 1 585 54 54 TYR CB C 42.790 . 1 586 54 54 TYR N N 123.420 . 1 587 55 55 CYS H H 9.710 . 1 588 55 55 CYS HA H 5.878 . 1 589 55 55 CYS HB2 H 2.633 . 2 590 55 55 CYS HB3 H 3.306 . 2 591 55 55 CYS C C 173.691 . 1 592 55 55 CYS CA C 55.020 . 1 593 55 55 CYS CB C 31.643 . 1 594 55 55 CYS N N 115.828 . 1 595 56 56 ILE H H 7.940 . 1 596 56 56 ILE HA H 4.600 . 1 597 56 56 ILE HB H 1.626 . 1 598 56 56 ILE HD1 H 0.700 . 1 599 56 56 ILE HG12 H 1.570 . 1 600 56 56 ILE HG13 H 0.593 . 1 601 56 56 ILE HG2 H 0.933 . 2 602 56 56 ILE C C 177.199 . 1 603 56 56 ILE CA C 61.161 . 1 604 56 56 ILE CB C 39.592 . 1 605 56 56 ILE CD1 C 14.964 . 1 606 56 56 ILE CG1 C 28.130 . 2 607 56 56 ILE CG2 C 18.449 . 1 608 56 56 ILE N N 120.654 . 1 609 57 57 ASN H H 10.155 . 1 610 57 57 ASN HA H 4.467 . 1 611 57 57 ASN HB2 H 2.887 . 2 612 57 57 ASN HB3 H 3.015 . 2 613 57 57 ASN HD21 H 7.793 . 2 614 57 57 ASN HD22 H 7.315 . 2 615 57 57 ASN C C 173.949 . 1 616 57 57 ASN CA C 54.879 . 1 617 57 57 ASN CB C 37.022 . 1 618 57 57 ASN N N 129.268 . 1 619 57 57 ASN ND2 N 116.850 . 1 620 58 58 ARG H H 9.386 . 1 621 58 58 ARG HA H 3.608 . 1 622 58 58 ARG HB2 H 1.934 . 2 623 58 58 ARG HB3 H 2.049 . 2 624 58 58 ARG HD2 H 3.090 . 2 625 58 58 ARG HD3 H 3.130 . 2 626 58 58 ARG HG2 H 1.467 . 2 627 58 58 ARG C C 174.689 . 1 628 58 58 ARG CA C 58.099 . 1 629 58 58 ARG CB C 27.160 . 1 630 58 58 ARG CD C 43.340 . 1 631 58 58 ARG CG C 28.300 . 1 632 58 58 ARG N N 108.140 . 1 633 59 59 GLU H H 7.630 . 1 634 59 59 GLU HA H 4.417 . 1 635 59 59 GLU HB2 H 1.690 . 2 636 59 59 GLU HB3 H 1.846 . 2 637 59 59 GLU HG2 H 1.764 . 2 638 59 59 GLU HG3 H 1.844 . 2 639 59 59 GLU C C 176.202 . 1 640 59 59 GLU CA C 54.650 . 1 641 59 59 GLU CB C 28.490 . 1 642 59 59 GLU CG C 35.440 . 1 643 59 59 GLU N N 122.657 . 1 644 60 60 LYS H H 8.245 . 1 645 60 60 LYS HA H 3.792 . 1 646 60 60 LYS HB2 H 1.727 . 2 647 60 60 LYS HD2 H 1.636 . 2 648 60 60 LYS HE2 H 2.945 . 2 649 60 60 LYS HG2 H 1.369 . 2 650 60 60 LYS HG3 H 1.441 . 2 651 60 60 LYS C C 175.960 . 1 652 60 60 LYS CA C 59.828 . 1 653 60 60 LYS CB C 32.466 . 1 654 60 60 LYS CD C 29.330 . 1 655 60 60 LYS CE C 42.047 . 1 656 60 60 LYS CG C 25.370 . 1 657 60 60 LYS N N 125.802 . 1 658 61 61 LEU H H 8.210 . 1 659 61 61 LEU HA H 4.267 . 1 660 61 61 LEU HB2 H 1.479 . 2 661 61 61 LEU HB3 H 1.555 . 2 662 61 61 LEU HD1 H 0.897 . 2 663 61 61 LEU HD2 H 0.857 . 2 664 61 61 LEU HG H 1.605 . 1 665 61 61 LEU C C 178.100 . 1 666 61 61 LEU CA C 55.367 . 1 667 61 61 LEU CB C 41.400 . 1 668 61 61 LEU CD1 C 25.000 . 1 669 61 61 LEU CD2 C 22.765 . 1 670 61 61 LEU CG C 27.150 . 1 671 61 61 LEU N N 113.583 . 1 672 62 62 HIS H H 8.145 . 1 673 62 62 HIS HA H 4.322 . 1 674 62 62 HIS HB2 H 2.379 . 2 675 62 62 HIS HB3 H 3.298 . 2 676 62 62 HIS HD2 H 6.184 . 3 677 62 62 HIS HE2 H 7.915 . 3 678 62 62 HIS C C 173.209 . 1 679 62 62 HIS CA C 52.167 . 1 680 62 62 HIS CB C 28.250 . 1 681 62 62 HIS N N 121.000 . 1 682 63 63 THR H H 7.520 . 1 683 63 63 THR HA H 5.284 . 1 684 63 63 THR HB H 4.275 . 1 685 63 63 THR HG2 H 1.178 . 1 686 63 63 THR C C 174.930 . 1 687 63 63 THR CA C 60.458 . 1 688 63 63 THR CB C 72.089 . 1 689 63 63 THR CG2 C 22.680 . 1 690 63 63 THR N N 111.135 . 1 691 64 64 VAL H H 9.220 . 1 692 64 64 VAL HA H 4.592 . 1 693 64 64 VAL HB H 1.834 . 1 694 64 64 VAL HG1 H 0.773 . 2 695 64 64 VAL HG2 H 0.813 . 2 696 64 64 VAL C C 172.710 . 1 697 64 64 VAL CA C 60.255 . 1 698 64 64 VAL CB C 35.400 . 1 699 64 64 VAL CG1 C 21.400 . 1 700 64 64 VAL CG2 C 22.230 . 1 701 64 64 VAL N N 119.340 . 1 702 65 65 LYS H H 8.800 . 1 703 65 65 LYS HA H 5.198 . 1 704 65 65 LYS HB2 H 1.753 . 2 705 65 65 LYS HB3 H 1.910 . 2 706 65 65 LYS HD2 H 1.650 . 2 707 65 65 LYS HD3 H 1.730 . 2 708 65 65 LYS HE2 H 2.990 . 2 709 65 65 LYS HG2 H 1.332 . 2 710 65 65 LYS HG3 H 1.420 . 2 711 65 65 LYS C C 175.944 . 1 712 65 65 LYS CA C 54.436 . 1 713 65 65 LYS CB C 35.400 . 1 714 65 65 LYS CD C 29.660 . 1 715 65 65 LYS CE C 42.108 . 1 716 65 65 LYS CG C 25.340 . 1 717 65 65 LYS N N 126.707 . 1 718 66 66 VAL H H 9.090 . 1 719 66 66 VAL HA H 4.100 . 1 720 66 66 VAL HB H 2.124 . 1 721 66 66 VAL HG1 H 0.624 . 2 722 66 66 VAL HG2 H 0.770 . 2 723 66 66 VAL C C 175.687 . 1 724 66 66 VAL CA C 63.371 . 1 725 66 66 VAL CB C 31.846 . 1 726 66 66 VAL CG1 C 21.360 . 1 727 66 66 VAL CG2 C 21.360 . 1 728 66 66 VAL N N 127.000 . 1 729 67 67 LEU H H 9.340 . 1 730 67 67 LEU HA H 4.295 . 1 731 67 67 LEU HB2 H 1.550 . 2 732 67 67 LEU HB3 H 1.580 . 2 733 67 67 LEU HD1 H 0.834 . 2 734 67 67 LEU HD2 H 0.805 . 2 735 67 67 LEU HG H 1.635 . 1 736 67 67 LEU C C 177.473 . 1 737 67 67 LEU CA C 56.160 . 1 738 67 67 LEU CB C 42.363 . 1 739 67 67 LEU CD1 C 25.544 . 1 740 67 67 LEU CD2 C 22.672 . 1 741 67 67 LEU CG C 27.400 . 1 742 67 67 LEU N N 129.900 . 1 743 68 68 SER H H 7.730 . 1 744 68 68 SER HA H 4.489 . 1 745 68 68 SER HB2 H 3.864 . 2 746 68 68 SER HB3 H 3.832 . 2 747 68 68 SER C C 171.551 . 1 748 68 68 SER CA C 57.807 . 1 749 68 68 SER CB C 64.670 . 1 750 68 68 SER N N 111.284 . 1 751 69 69 ALA H H 8.341 . 1 752 69 69 ALA HA H 5.393 . 1 753 69 69 ALA HB H 1.200 . 1 754 69 69 ALA C C 176.057 . 1 755 69 69 ALA CA C 51.751 . 1 756 69 69 ALA CB C 22.200 . 1 757 69 69 ALA N N 123.040 . 1 758 70 70 SER H H 9.060 . 1 759 70 70 SER HA H 4.815 . 1 760 70 70 SER HB2 H 3.845 . 2 761 70 70 SER C C 173.209 . 1 762 70 70 SER CA C 56.835 . 1 763 70 70 SER CB C 66.380 . 1 764 70 70 SER N N 115.695 . 1 765 71 71 SER H H 8.783 . 1 766 71 71 SER HA H 4.710 . 1 767 71 71 SER HB2 H 3.939 . 2 768 71 71 SER HB3 H 4.005 . 2 769 71 71 SER C C 174.705 . 1 770 71 71 SER CA C 59.950 . 1 771 71 71 SER CB C 63.380 . 1 772 71 71 SER N N 117.829 . 1 773 72 72 TYR H H 8.395 . 1 774 72 72 TYR HA H 4.140 . 1 775 72 72 TYR HB2 H 2.540 . 2 776 72 72 TYR HB3 H 2.712 . 2 777 72 72 TYR HD1 H 6.841 . 3 778 72 72 TYR HE1 H 6.580 . 3 779 72 72 TYR C C 175.204 . 1 780 72 72 TYR CA C 59.950 . 1 781 72 72 TYR CB C 39.690 . 1 782 72 72 TYR N N 122.970 . 1 783 73 73 SER H H 6.360 . 1 784 73 73 SER HA H 4.229 . 1 785 73 73 SER HB2 H 3.880 . 2 786 73 73 SER HB3 H 4.085 . 2 787 73 73 SER C C 171.889 . 1 788 73 73 SER CA C 56.359 . 1 789 73 73 SER CB C 63.870 . 1 790 73 73 SER N N 120.371 . 1 791 74 74 PRO HA H 4.226 . 1 792 74 74 PRO HB2 H 2.086 . 2 793 74 74 PRO HB3 H 2.494 . 2 794 74 74 PRO HD2 H 3.634 . 2 795 74 74 PRO HD3 H 3.899 . 2 796 74 74 PRO HG2 H 2.170 . 2 797 74 74 PRO HG3 H 2.254 . 2 798 74 74 PRO C C 178.953 . 1 799 74 74 PRO CA C 65.800 . 1 800 74 74 PRO CB C 31.700 . 1 801 74 74 PRO CD C 50.538 . 1 802 74 74 PRO CG C 27.794 . 1 803 75 75 ASP H H 8.445 . 1 804 75 75 ASP HA H 4.396 . 1 805 75 75 ASP HB2 H 2.556 . 2 806 75 75 ASP HB3 H 2.628 . 2 807 75 75 ASP C C 178.519 . 1 808 75 75 ASP CA C 56.746 . 1 809 75 75 ASP CB C 40.100 . 1 810 75 75 ASP N N 115.818 . 1 811 76 76 GLU H H 7.600 . 1 812 76 76 GLU HA H 4.235 . 1 813 76 76 GLU HB2 H 1.796 . 2 814 76 76 GLU HB3 H 1.979 . 2 815 76 76 GLU HG2 H 2.234 . 2 816 76 76 GLU HG3 H 2.420 . 2 817 76 76 GLU C C 178.084 . 1 818 76 76 GLU CA C 58.043 . 1 819 76 76 GLU CB C 29.356 . 1 820 76 76 GLU CG C 35.447 . 1 821 76 76 GLU N N 121.762 . 1 822 77 77 TRP H H 8.150 . 1 823 77 77 TRP HA H 4.253 . 1 824 77 77 TRP HB2 H 3.306 . 2 825 77 77 TRP HB3 H 3.474 . 2 826 77 77 TRP HD1 H 7.308 . 1 827 77 77 TRP HE1 H 10.087 . 3 828 77 77 TRP HH2 H 6.840 . 1 829 77 77 TRP HZ2 H 7.178 . 3 830 77 77 TRP HZ3 H 6.720 . 3 831 77 77 TRP C C 177.087 . 1 832 77 77 TRP CA C 60.303 . 1 833 77 77 TRP CB C 29.715 . 1 834 77 77 TRP N N 120.566 . 1 835 77 77 TRP NE1 N 130.424 . 1 836 78 78 GLU H H 7.880 . 1 837 78 78 GLU HA H 3.795 . 1 838 78 78 GLU HB2 H 2.088 . 2 839 78 78 GLU HG2 H 2.379 . 2 840 78 78 GLU HG3 H 2.435 . 2 841 78 78 GLU C C 178.969 . 1 842 78 78 GLU CA C 59.400 . 1 843 78 78 GLU CB C 29.103 . 1 844 78 78 GLU CG C 35.950 . 1 845 78 78 GLU N N 116.854 . 1 846 79 79 ARG H H 7.770 . 1 847 79 79 ARG HA H 3.873 . 1 848 79 79 ARG HB2 H 1.822 . 2 849 79 79 ARG HB3 H 1.870 . 2 850 79 79 ARG HD2 H 3.123 . 2 851 79 79 ARG HD3 H 3.221 . 2 852 79 79 ARG HG2 H 1.432 . 2 853 79 79 ARG HG3 H 1.662 . 2 854 79 79 ARG C C 179.195 . 1 855 79 79 ARG CA C 59.750 . 1 856 79 79 ARG CB C 30.700 . 1 857 79 79 ARG CD C 43.158 . 1 858 79 79 ARG CG C 27.840 . 1 859 79 79 ARG N N 118.200 . 1 860 80 80 GLN H H 8.180 . 1 861 80 80 GLN HA H 3.954 . 1 862 80 80 GLN HB2 H 1.680 . 2 863 80 80 GLN HB3 H 1.985 . 2 864 80 80 GLN HE21 H 7.820 . 2 865 80 80 GLN HE22 H 6.536 . 2 866 80 80 GLN HG2 H 2.358 . 2 867 80 80 GLN C C 178.213 . 1 868 80 80 GLN CA C 58.540 . 1 869 80 80 GLN CB C 27.900 . 1 870 80 80 GLN CG C 33.804 . 1 871 80 80 GLN N N 116.725 . 1 872 80 80 GLN NE2 N 111.064 . 1 873 81 81 CYS H H 7.621 . 1 874 81 81 CYS HA H 3.966 . 1 875 81 81 CYS HB2 H 2.480 . 2 876 81 81 CYS C C 175.687 . 1 877 81 81 CYS CA C 61.900 . 1 878 81 81 CYS CB C 27.284 . 1 879 81 81 CYS N N 115.700 . 1 880 82 82 LYS H H 7.470 . 1 881 82 82 LYS HA H 4.098 . 1 882 82 82 LYS HB2 H 1.818 . 2 883 82 82 LYS HD2 H 1.618 . 2 884 82 82 LYS HE2 H 2.938 . 2 885 82 82 LYS HG2 H 1.350 . 2 886 82 82 LYS HG3 H 1.447 . 2 887 82 82 LYS C C 177.602 . 1 888 82 82 LYS CA C 57.732 . 1 889 82 82 LYS CB C 32.522 . 1 890 82 82 LYS CD C 29.197 . 1 891 82 82 LYS CE C 41.961 . 1 892 82 82 LYS CG C 25.000 . 1 893 82 82 LYS N N 120.256 . 1 894 83 83 VAL H H 7.830 . 1 895 83 83 VAL HA H 3.900 . 1 896 83 83 VAL HB H 2.045 . 1 897 83 83 VAL HG1 H 0.889 . 2 898 83 83 VAL HG2 H 0.926 . 2 899 83 83 VAL C C 176.459 . 1 900 83 83 VAL CA C 63.500 . 1 901 83 83 VAL CB C 32.080 . 1 902 83 83 VAL CG1 C 21.300 . 1 903 83 83 VAL CG2 C 21.300 . 1 904 83 83 VAL N N 120.000 . 1 905 84 84 ALA H H 8.180 . 1 906 84 84 ALA HA H 4.223 . 1 907 84 84 ALA HB H 1.341 . 1 908 84 84 ALA C C 177.956 . 1 909 84 84 ALA CA C 52.950 . 1 910 84 84 ALA CB C 19.146 . 1 911 84 84 ALA N N 125.714 . 1 912 85 85 GLY H H 8.110 . 1 913 85 85 GLY HA2 H 3.964 . 2 914 85 85 GLY HA3 H 3.888 . 2 915 85 85 GLY C C 173.933 . 1 916 85 85 GLY CA C 45.209 . 1 917 85 85 GLY N N 106.815 . 1 918 86 86 LYS H H 7.992 . 1 919 86 86 LYS HA H 4.397 . 1 920 86 86 LYS HB2 H 1.763 . 2 921 86 86 LYS HB3 H 1.845 . 2 922 86 86 LYS HD2 H 1.673 . 2 923 86 86 LYS HE2 H 2.995 . 2 924 86 86 LYS HG2 H 1.454 . 2 925 86 86 LYS C C 176.684 . 1 926 86 86 LYS CA C 56.230 . 1 927 86 86 LYS CB C 33.101 . 1 928 86 86 LYS CD C 29.060 . 1 929 86 86 LYS CE C 42.167 . 1 930 86 86 LYS CG C 24.660 . 1 931 86 86 LYS N N 120.894 . 1 932 87 87 THR H H 8.280 . 1 933 87 87 THR HA H 4.355 . 1 934 87 87 THR HB H 4.243 . 1 935 87 87 THR HG2 H 1.197 . 1 936 87 87 THR C C 173.707 . 1 937 87 87 THR CA C 61.909 . 1 938 87 87 THR CB C 69.900 . 1 939 87 87 THR CG2 C 21.660 . 1 940 87 87 THR N N 116.194 . 1 941 88 88 GLN H H 8.036 . 1 942 88 88 GLN HA H 4.180 . 1 943 88 88 GLN HB2 H 1.943 . 2 944 88 88 GLN HB3 H 2.115 . 2 945 88 88 GLN HE21 H 7.589 . 2 946 88 88 GLN HG2 H 2.294 . 2 947 88 88 GLN C C 180.342 . 1 948 88 88 GLN CA C 57.330 . 1 949 88 88 GLN CB C 30.411 . 1 950 88 88 GLN CG C 34.260 . 1 951 88 88 GLN N N 127.341 . 1 952 88 88 GLN NE2 N 112.200 . 1 stop_ save_