data_16618 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the J-domain (residues 2-72) in the Escherichia coli CbpA ; _BMRB_accession_number 16618 _BMRB_flat_file_name bmr16618.str _Entry_type original _Submission_date 2009-11-25 _Accession_date 2009-11-25 _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 Ekiel Irena . . 2 Sarri-Sarraf Naghmeh . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 420 "13C chemical shifts" 331 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-05 original author . stop_ _Original_release_date 2010-05-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis of the regulation of the CbpA co-chaperone by its specific modulator CbpM.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20226195 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sarraf Naghmeh S. . 2 Baardsnes Jason . . 3 Cheng Jing . . 4 Cygler Maureen . . 5 Ekiel Miroslaw . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 398 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 111 _Page_last 121 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'J-domain of CbpA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'J-domain of CbpA' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'J-domain of CbpA' _Molecular_mass 8720.918 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; GSELKDYYAIMGVKPTDDLK TIKTAYRRLARKYHPDVSKE PDAEARFKEVAEAWEVLSDE QRRAEYDQMWQHR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 GLU 4 LEU 5 LYS 6 ASP 7 TYR 8 TYR 9 ALA 10 ILE 11 MET 12 GLY 13 VAL 14 LYS 15 PRO 16 THR 17 ASP 18 ASP 19 LEU 20 LYS 21 THR 22 ILE 23 LYS 24 THR 25 ALA 26 TYR 27 ARG 28 ARG 29 LEU 30 ALA 31 ARG 32 LYS 33 TYR 34 HIS 35 PRO 36 ASP 37 VAL 38 SER 39 LYS 40 GLU 41 PRO 42 ASP 43 ALA 44 GLU 45 ALA 46 ARG 47 PHE 48 LYS 49 GLU 50 VAL 51 ALA 52 GLU 53 ALA 54 TRP 55 GLU 56 VAL 57 LEU 58 SER 59 ASP 60 GLU 61 GLN 62 ARG 63 ARG 64 ALA 65 GLU 66 TYR 67 ASP 68 GLN 69 MET 70 TRP 71 GLN 72 HIS 73 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2KQX "Nmr Structure Of The J-Domain (Residues 2-72) In The Escherichia Coli Cbpa" 100.00 73 100.00 100.00 7.78e-45 PDB 3UCS "Crystal Structure Of The Complex Between Cbpa J-domain And Cbpm" 100.00 74 100.00 100.00 4.84e-45 DBJ BAA03950 "CbpA [Escherichia coli]" 97.26 297 100.00 100.00 1.03e-41 DBJ BAA36142 "curved DNA-binding protein, DnaJ homologue that functions as a co-chaperone of DnaK [Escherichia coli str. K12 substr. W3110]" 97.26 306 100.00 100.00 1.71e-41 DBJ BAB34578 "curved DNA-binding protein [Escherichia coli O157:H7 str. Sakai]" 97.26 306 100.00 100.00 1.56e-41 DBJ BAG76586 "curved DNA-binding protein [Escherichia coli SE11]" 97.26 306 100.00 100.00 1.81e-41 DBJ BAI24855 "curved DNA-binding protein CbpA [Escherichia coli O26:H11 str. 11368]" 97.26 306 100.00 100.00 1.73e-41 EMBL CAD08237 "curved DNA-binding protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 97.26 306 98.59 100.00 7.27e-41 EMBL CAP75502 "Curved DNA-binding protein [Escherichia coli LF82]" 97.26 306 100.00 100.00 1.62e-41 EMBL CAQ31527 "CbpA monomer, subunit of chaperone with DnaK; curved DNA-binding protein [Escherichia coli BL21(DE3)]" 97.26 306 100.00 100.00 1.71e-41 EMBL CAQ88675 "curved DNA-binding protein, DnaJ homologue that functions as a co-chaperone of DnaK [Escherichia fergusonii ATCC 35469]" 97.26 306 100.00 100.00 1.82e-41 EMBL CAQ97907 "curved DNA-binding protein, DnaJ homologue that functions as a co-chaperone of DnaK [Escherichia coli IAI1]" 97.26 306 100.00 100.00 1.81e-41 GB AAC45599 "curved DNA-binding protein, partial [Salmonella enterica subsp. enterica serovar Typhimurium]" 97.26 214 98.59 100.00 8.43e-42 GB AAC74085 "DnaK co-chaperone; curved DNA-binding protein [Escherichia coli str. K-12 substr. MG1655]" 97.26 306 100.00 100.00 1.71e-41 GB AAG55547 "curved DNA-binding protein; functions closely related to DnaJ [Escherichia coli O157:H7 str. EDL933]" 97.26 306 100.00 100.00 1.56e-41 GB AAL20044 "curved DNA-binding protein [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 97.26 306 98.59 100.00 7.27e-41 GB AAN42630 "curved DNA-binding protein [Shigella flexneri 2a str. 301]" 97.26 306 100.00 100.00 1.71e-41 PIR AB0632 "curved DNA-binding protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" 97.26 306 98.59 100.00 7.27e-41 REF NP_309182 "curved DNA-binding protein CbpA [Escherichia coli O157:H7 str. Sakai]" 97.26 306 100.00 100.00 1.56e-41 REF NP_415520 "DnaK co-chaperone; curved DNA-binding protein [Escherichia coli str. K-12 substr. MG1655]" 97.26 306 100.00 100.00 1.71e-41 REF NP_455607 "curved DNA-binding protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" 97.26 306 98.59 100.00 7.27e-41 REF NP_460085 "curved DNA-binding protein CbpA [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" 97.26 306 98.59 100.00 7.27e-41 REF NP_706923 "curved DNA-binding protein CbpA [Shigella flexneri 2a str. 301]" 97.26 306 100.00 100.00 1.71e-41 SP A1A9Q7 "RecName: Full=Curved DNA-binding protein" 97.26 306 100.00 100.00 1.62e-41 SP A7ZKA5 "RecName: Full=Curved DNA-binding protein" 97.26 306 100.00 100.00 1.81e-41 SP A7ZYV2 "RecName: Full=Curved DNA-binding protein" 97.26 306 100.00 100.00 1.71e-41 SP A8AI78 "RecName: Full=Curved DNA-binding protein" 97.26 306 98.59 100.00 4.96e-41 SP A9MH53 "RecName: Full=Curved DNA-binding protein" 97.26 306 98.59 100.00 7.43e-41 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 $entity '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 _Details $entity 'recombinant technology' . Escherichia coli K12 pFO1 'A derivative of pET15b vecor (Novagen)' 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 $entity 1 mM '[U-13C; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 250 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 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' 300 . mM pH 6.8 . pH pressure 1 . atm temperature 300 . 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 ; Please note that the "GS" at the beginning of the sequence is a cloning artifact, and the chemical shifts in the attached file start from Ser (#1 in the file; #2 in sequence). ; loop_ _Experiment_label '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 'J-domain of CbpA' _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 4.509 0.000 1 2 2 2 SER HB2 H 3.883 0.000 2 3 2 2 SER HB3 H 3.853 0.000 2 4 2 2 SER C C 170.470 0.000 1 5 2 2 SER CA C 58.312 0.000 1 6 2 2 SER CB C 63.957 0.000 1 7 3 3 GLU H H 8.642 0.000 1 8 3 3 GLU HA H 4.333 0.000 1 9 3 3 GLU HB2 H 2.044 0.000 2 10 3 3 GLU HB3 H 1.925 0.000 2 11 3 3 GLU HG2 H 2.240 0.000 2 12 3 3 GLU HG3 H 2.288 0.000 2 13 3 3 GLU C C 172.189 0.000 1 14 3 3 GLU CA C 56.521 0.000 1 15 3 3 GLU CB C 29.956 0.000 1 16 3 3 GLU CG C 35.812 0.000 1 17 3 3 GLU N N 123.873 0.000 1 18 4 4 LEU H H 8.272 0.000 1 19 4 4 LEU HA H 4.445 0.000 1 20 4 4 LEU HB2 H 1.780 0.000 2 21 4 4 LEU HB3 H 1.658 0.000 2 22 4 4 LEU HD1 H 0.957 0.000 2 23 4 4 LEU HD2 H 1.063 0.000 2 24 4 4 LEU HG H 1.882 0.000 1 25 4 4 LEU C C 172.965 0.000 1 26 4 4 LEU CA C 54.858 0.000 1 27 4 4 LEU CB C 43.321 0.000 1 28 4 4 LEU CD1 C 24.672 0.000 2 29 4 4 LEU CD2 C 25.097 0.000 2 30 4 4 LEU CG C 26.240 0.000 1 31 4 4 LEU N N 125.143 0.000 1 32 5 5 LYS H H 8.217 0.000 1 33 5 5 LYS HA H 4.180 0.000 1 34 5 5 LYS HB2 H 1.218 0.000 2 35 5 5 LYS HB3 H 0.997 0.000 2 36 5 5 LYS HD3 H 1.628 0.000 2 37 5 5 LYS HE3 H 3.007 0.000 2 38 5 5 LYS HG2 H 1.447 0.000 2 39 5 5 LYS HG3 H 1.269 0.000 2 40 5 5 LYS C C 171.196 0.000 1 41 5 5 LYS CA C 55.767 0.000 1 42 5 5 LYS CB C 34.278 0.000 1 43 5 5 LYS CE C 42.167 0.000 1 44 5 5 LYS CG C 25.540 0.000 1 45 5 5 LYS N N 125.074 0.000 1 46 6 6 ASP H H 8.562 0.000 1 47 6 6 ASP HA H 4.041 0.000 1 48 6 6 ASP HB2 H 3.081 0.000 2 49 6 6 ASP HB3 H 2.483 0.000 2 50 6 6 ASP C C 172.093 0.000 1 51 6 6 ASP CA C 51.447 0.000 1 52 6 6 ASP CB C 40.125 0.000 1 53 6 6 ASP CG C 178.000 0.000 1 54 6 6 ASP N N 121.590 0.000 1 55 7 7 TYR H H 7.522 0.000 1 56 7 7 TYR HA H 4.189 0.000 1 57 7 7 TYR HB2 H 1.744 0.000 2 58 7 7 TYR HB3 H 3.000 0.000 2 59 7 7 TYR HD1 H 5.930 0.000 3 60 7 7 TYR HD2 H 5.930 0.000 3 61 7 7 TYR HE1 H 6.510 0.000 3 62 7 7 TYR HE2 H 6.510 0.000 3 63 7 7 TYR C C 173.570 0.000 1 64 7 7 TYR CA C 58.806 0.000 1 65 7 7 TYR CB C 37.713 0.000 1 66 7 7 TYR CD1 C 130.715 0.000 3 67 7 7 TYR CE1 C 118.169 0.000 3 68 7 7 TYR CG C 130.000 0.000 1 69 7 7 TYR N N 122.065 0.000 1 70 8 8 TYR H H 7.658 0.000 1 71 8 8 TYR HA H 3.952 0.000 1 72 8 8 TYR HB2 H 2.986 0.000 2 73 8 8 TYR HB3 H 2.869 0.000 2 74 8 8 TYR HD1 H 6.870 0.000 3 75 8 8 TYR HD2 H 6.870 0.000 3 76 8 8 TYR HE1 H 6.725 0.000 3 77 8 8 TYR HE2 H 6.725 0.000 3 78 8 8 TYR C C 174.030 0.000 1 79 8 8 TYR CA C 62.125 0.000 1 80 8 8 TYR CB C 35.492 0.000 1 81 8 8 TYR CD1 C 132.649 0.000 3 82 8 8 TYR CE1 C 118.367 0.000 3 83 8 8 TYR CG C 130.000 0.000 1 84 8 8 TYR N N 117.432 0.000 1 85 9 9 ALA H H 7.702 0.000 1 86 9 9 ALA HA H 4.202 0.000 1 87 9 9 ALA HB H 1.427 0.000 1 88 9 9 ALA C C 178.269 0.000 1 89 9 9 ALA CA C 54.502 0.000 1 90 9 9 ALA CB C 18.130 0.000 1 91 9 9 ALA N N 123.098 0.000 1 92 10 10 ILE H H 7.959 0.000 1 93 10 10 ILE HA H 3.650 0.000 1 94 10 10 ILE HB H 1.825 0.000 1 95 10 10 ILE HD1 H 0.819 0.000 1 96 10 10 ILE HG12 H 1.104 0.000 2 97 10 10 ILE HG2 H 0.829 0.000 1 98 10 10 ILE C C 173.400 0.000 1 99 10 10 ILE CA C 65.075 0.000 1 100 10 10 ILE CB C 38.470 0.000 1 101 10 10 ILE CD1 C 14.179 0.000 1 102 10 10 ILE CG1 C 29.807 0.000 1 103 10 10 ILE CG2 C 17.425 0.000 1 104 10 10 ILE N N 120.305 0.000 1 105 11 11 MET H H 7.278 0.000 1 106 11 11 MET HA H 4.449 0.000 1 107 11 11 MET HB2 H 2.706 0.000 2 108 11 11 MET HB3 H 2.532 0.000 2 109 11 11 MET HE H 2.169 0.000 . 110 11 11 MET HG2 H 2.016 0.000 2 111 11 11 MET HG3 H 2.206 0.000 2 112 11 11 MET C C 171.616 0.000 1 113 11 11 MET CA C 54.566 0.000 1 114 11 11 MET CB C 33.751 0.000 1 115 11 11 MET CE C 17.796 0.000 1 116 11 11 MET CG C 33.452 0.000 1 117 11 11 MET N N 115.407 0.000 1 118 12 12 GLY H H 7.964 0.000 1 119 12 12 GLY HA2 H 3.922 0.000 2 120 12 12 GLY C C 171.711 0.000 1 121 12 12 GLY CA C 46.395 0.000 1 122 12 12 GLY N N 109.044 0.000 1 123 13 13 VAL H H 7.929 0.000 1 124 13 13 VAL HA H 4.815 0.000 1 125 13 13 VAL HB H 3.041 0.000 1 126 13 13 VAL HG1 H 0.994 0.000 2 127 13 13 VAL HG2 H 0.803 0.000 2 128 13 13 VAL C C 170.276 0.000 1 129 13 13 VAL CA C 58.548 0.000 1 130 13 13 VAL CB C 33.007 0.000 1 131 13 13 VAL CG1 C 18.946 0.000 2 132 13 13 VAL CG2 C 21.594 0.000 2 133 13 13 VAL N N 111.972 0.000 1 134 14 14 LYS H H 8.985 0.000 1 135 14 14 LYS HA H 4.628 0.000 1 136 14 14 LYS HB2 H 1.755 0.000 2 137 14 14 LYS HB3 H 1.445 0.000 2 138 14 14 LYS HD3 H 2.610 0.000 2 139 14 14 LYS HE3 H 2.795 0.000 2 140 14 14 LYS CA C 53.497 0.000 1 141 14 14 LYS CB C 32.663 0.000 1 142 14 14 LYS N N 120.114 0.000 1 143 15 15 PRO HA H 2.532 0.000 1 144 15 15 PRO HB2 H 1.636 0.000 2 145 15 15 PRO HB3 H 1.487 0.000 2 146 15 15 PRO HD2 H 3.542 0.000 2 147 15 15 PRO HD3 H 3.447 0.000 2 148 15 15 PRO HG2 H 1.799 0.000 2 149 15 15 PRO HG3 H 1.436 0.000 2 150 15 15 PRO C C 172.731 0.000 1 151 15 15 PRO CA C 63.409 0.000 1 152 15 15 PRO CB C 32.075 0.000 1 153 15 15 PRO CD C 50.063 0.000 1 154 15 15 PRO CG C 27.431 0.000 1 155 16 16 THR H H 6.432 0.000 1 156 16 16 THR HA H 4.107 0.000 1 157 16 16 THR HB H 4.495 0.000 1 158 16 16 THR HG2 H 1.096 0.000 . 159 16 16 THR C C 171.657 0.000 1 160 16 16 THR CA C 60.195 0.000 1 161 16 16 THR CB C 68.978 0.000 1 162 16 16 THR CG2 C 21.909 0.000 1 163 16 16 THR N N 100.885 0.000 1 164 17 17 ASP H H 7.779 0.000 1 165 17 17 ASP HA H 4.751 0.000 1 166 17 17 ASP HB2 H 2.556 0.000 2 167 17 17 ASP HB3 H 2.958 0.000 2 168 17 17 ASP C C 172.117 0.000 1 169 17 17 ASP CA C 55.720 0.000 1 170 17 17 ASP CB C 41.777 0.000 1 171 17 17 ASP CG C 178.000 0.000 1 172 17 17 ASP N N 123.792 0.000 1 173 18 18 ASP H H 8.448 0.000 1 174 18 18 ASP HA H 4.703 0.000 1 175 18 18 ASP HB2 H 3.164 0.000 2 176 18 18 ASP HB3 H 2.884 0.000 2 177 18 18 ASP C C 172.141 0.000 1 178 18 18 ASP CA C 52.168 0.000 1 179 18 18 ASP CB C 42.158 0.000 1 180 18 18 ASP CG C 178.000 0.000 1 181 18 18 ASP N N 119.481 0.000 1 182 19 19 LEU H H 8.536 0.000 1 183 19 19 LEU HA H 4.125 0.000 1 184 19 19 LEU HB2 H 1.741 0.000 2 185 19 19 LEU HB3 H 1.851 0.000 2 186 19 19 LEU HD1 H 0.966 0.000 2 187 19 19 LEU HD2 H 1.007 0.000 2 188 19 19 LEU HG H 1.773 0.000 1 189 19 19 LEU C C 174.684 0.000 1 190 19 19 LEU CA C 58.072 0.000 1 191 19 19 LEU CB C 41.188 0.000 1 192 19 19 LEU CD1 C 23.351 0.000 2 193 19 19 LEU CD2 C 25.236 0.000 2 194 19 19 LEU CG C 26.735 0.000 1 195 19 19 LEU N N 121.163 0.000 1 196 20 20 LYS H H 8.290 0.000 1 197 20 20 LYS HA H 4.049 0.000 1 198 20 20 LYS HB2 H 1.931 0.000 2 199 20 20 LYS HB3 H 1.974 0.000 2 200 20 20 LYS HD3 H 1.757 0.000 2 201 20 20 LYS HE3 H 3.064 0.000 2 202 20 20 LYS HG2 H 1.482 0.000 2 203 20 20 LYS HG3 H 1.566 0.000 2 204 20 20 LYS C C 175.677 0.000 1 205 20 20 LYS CA C 60.308 0.000 1 206 20 20 LYS CB C 31.545 0.000 1 207 20 20 LYS CE C 41.672 0.000 1 208 20 20 LYS CG C 24.672 0.000 1 209 20 20 LYS N N 119.441 0.000 1 210 21 21 THR H H 8.190 0.000 1 211 21 21 THR HA H 3.962 0.000 1 212 21 21 THR HB H 4.466 0.000 1 213 21 21 THR HG2 H 1.241 0.000 . 214 21 21 THR C C 173.279 0.000 1 215 21 21 THR CA C 67.110 0.000 1 216 21 21 THR CB C 68.660 0.000 1 217 21 21 THR CG2 C 21.147 0.000 1 218 21 21 THR N N 119.878 0.000 1 219 22 22 ILE H H 8.321 0.000 1 220 22 22 ILE HA H 3.734 0.000 1 221 22 22 ILE HB H 2.116 0.000 1 222 22 22 ILE HD1 H 0.870 0.000 1 223 22 22 ILE HG12 H 0.954 0.000 2 224 22 22 ILE HG13 H 1.107 0.000 2 225 22 22 ILE C C 173.037 0.000 1 226 22 22 ILE CA C 66.468 0.000 1 227 22 22 ILE CB C 37.952 0.000 1 228 22 22 ILE CD1 C 13.090 0.000 1 229 22 22 ILE CG1 C 29.881 0.000 1 230 22 22 ILE CG2 C 17.971 0.000 1 231 22 22 ILE N N 125.014 0.000 1 232 23 23 LYS H H 9.527 0.000 1 233 23 23 LYS HA H 3.842 0.000 1 234 23 23 LYS HB2 H 2.107 0.000 2 235 23 23 LYS HB3 H 2.054 0.000 2 236 23 23 LYS HD2 H 1.819 0.000 2 237 23 23 LYS HE3 H 3.025 0.000 2 238 23 23 LYS HG2 H 1.395 0.000 2 239 23 23 LYS HG3 H 1.490 0.000 2 240 23 23 LYS C C 174.684 0.000 1 241 23 23 LYS CA C 60.167 0.000 1 242 23 23 LYS CB C 32.435 0.000 1 243 23 23 LYS CE C 42.084 0.000 1 244 23 23 LYS CG C 25.084 0.000 1 245 23 23 LYS N N 122.724 0.000 1 246 24 24 THR H H 7.970 0.000 1 247 24 24 THR HA H 3.852 0.000 1 248 24 24 THR HB H 4.342 0.000 1 249 24 24 THR HG2 H 1.278 0.000 . 250 24 24 THR C C 172.432 0.000 1 251 24 24 THR CA C 66.801 0.000 1 252 24 24 THR CB C 68.851 0.000 1 253 24 24 THR CG2 C 21.405 0.000 1 254 24 24 THR N N 117.054 0.000 1 255 25 25 ALA H H 7.626 0.000 1 256 25 25 ALA HA H 4.157 0.000 1 257 25 25 ALA HB H 1.622 0.000 1 258 25 25 ALA C C 175.386 0.000 1 259 25 25 ALA CA C 55.400 0.000 1 260 25 25 ALA CB C 18.130 0.000 1 261 25 25 ALA N N 126.138 0.000 1 262 26 26 TYR H H 8.813 0.000 1 263 26 26 TYR HA H 4.021 0.000 1 264 26 26 TYR HB2 H 2.819 0.000 2 265 26 26 TYR HB3 H 2.545 0.000 2 266 26 26 TYR HD1 H 6.174 0.000 3 267 26 26 TYR HD2 H 6.174 0.000 3 268 26 26 TYR HE1 H 6.174 0.000 3 269 26 26 TYR HE2 H 6.174 0.000 3 270 26 26 TYR C C 172.553 0.000 1 271 26 26 TYR CA C 60.744 0.000 1 272 26 26 TYR CB C 37.900 0.000 1 273 26 26 TYR CD1 C 131.856 0.000 3 274 26 26 TYR CE1 C 116.830 0.000 3 275 26 26 TYR CG C 130.000 0.000 1 276 26 26 TYR N N 119.756 0.000 1 277 27 27 ARG H H 8.177 0.000 1 278 27 27 ARG HA H 3.430 0.000 1 279 27 27 ARG HB2 H 1.828 0.000 2 280 27 27 ARG HB3 H 1.761 0.000 2 281 27 27 ARG HD2 H 3.090 0.000 2 282 27 27 ARG HD3 H 3.092 0.000 2 283 27 27 ARG HG2 H 1.533 0.000 2 284 27 27 ARG C C 175.653 0.000 1 285 27 27 ARG CA C 59.052 0.000 1 286 27 27 ARG CB C 29.511 0.000 1 287 27 27 ARG CD C 43.269 0.000 1 288 27 27 ARG CG C 27.147 0.000 1 289 27 27 ARG N N 117.731 0.000 1 290 28 28 ARG H H 7.593 0.000 1 291 28 28 ARG HA H 3.981 0.000 1 292 28 28 ARG HB2 H 1.986 0.000 2 293 28 28 ARG HB3 H 1.926 0.000 2 294 28 28 ARG HD2 H 3.175 0.000 2 295 28 28 ARG HD3 H 3.245 0.000 2 296 28 28 ARG HG2 H 1.748 0.000 2 297 28 28 ARG HG3 H 1.539 0.000 2 298 28 28 ARG C C 175.604 0.000 1 299 28 28 ARG CA C 59.400 0.000 1 300 28 28 ARG CB C 30.083 0.000 1 301 28 28 ARG CD C 43.502 0.000 1 302 28 28 ARG CG C 26.942 0.000 1 303 28 28 ARG N N 119.168 0.000 1 304 29 29 LEU H H 8.472 0.000 1 305 29 29 LEU HA H 4.031 0.000 1 306 29 29 LEU HB2 H 2.030 0.000 2 307 29 29 LEU HB3 H 1.507 0.000 2 308 29 29 LEU HD1 H 1.116 0.000 2 309 29 29 LEU HD2 H 1.000 0.000 2 310 29 29 LEU HG H 1.947 0.000 1 311 29 29 LEU C C 174.878 0.000 1 312 29 29 LEU CA C 57.712 0.000 1 313 29 29 LEU CB C 43.046 0.000 1 314 29 29 LEU CD1 C 26.652 0.000 2 315 29 29 LEU CD2 C 23.146 0.000 2 316 29 29 LEU CG C 23.021 0.000 1 317 29 29 LEU N N 122.798 0.000 1 318 30 30 ALA H H 9.068 0.000 1 319 30 30 ALA HA H 3.972 0.000 1 320 30 30 ALA HB H 1.019 0.000 1 321 30 30 ALA C C 175.871 0.000 1 322 30 30 ALA CA C 55.028 0.000 1 323 30 30 ALA CB C 16.962 0.000 1 324 30 30 ALA N N 122.806 0.000 1 325 31 31 ARG H H 7.146 0.000 1 326 31 31 ARG HA H 4.067 0.000 1 327 31 31 ARG HB2 H 1.810 0.000 2 328 31 31 ARG HB3 H 1.845 0.000 2 329 31 31 ARG HD3 H 3.160 0.000 2 330 31 31 ARG HG2 H 1.643 0.000 2 331 31 31 ARG HG3 H 1.719 0.000 2 332 31 31 ARG C C 173.933 0.000 1 333 31 31 ARG CA C 58.290 0.000 1 334 31 31 ARG CB C 29.829 0.000 1 335 31 31 ARG CD C 43.330 0.000 1 336 31 31 ARG CG C 26.817 0.000 1 337 31 31 ARG N N 115.359 0.000 1 338 32 32 LYS H H 7.528 0.000 1 339 32 32 LYS HA H 3.920 0.000 1 340 32 32 LYS HB2 H 1.448 0.000 2 341 32 32 LYS HB3 H 1.629 0.000 2 342 32 32 LYS HD2 H 1.224 0.000 2 343 32 32 LYS HD3 H 1.429 0.000 2 344 32 32 LYS HE3 H 2.776 0.000 2 345 32 32 LYS HG2 H 1.230 0.000 2 346 32 32 LYS HG3 H 0.380 0.000 2 347 32 32 LYS C C 174.708 0.000 1 348 32 32 LYS CA C 58.788 0.000 1 349 32 32 LYS CB C 33.388 0.000 1 350 32 32 LYS CD C 29.709 0.000 1 351 32 32 LYS CE C 41.837 0.000 1 352 32 32 LYS CG C 24.647 0.000 1 353 32 32 LYS N N 119.103 0.000 1 354 33 33 TYR H H 7.964 0.000 1 355 33 33 TYR HA H 4.742 0.000 1 356 33 33 TYR HB2 H 3.815 0.000 2 357 33 33 TYR HB3 H 2.653 0.000 2 358 33 33 TYR HD1 H 7.042 0.000 3 359 33 33 TYR HD2 H 7.042 0.000 3 360 33 33 TYR HE1 H 6.829 0.000 3 361 33 33 TYR HE2 H 6.829 0.000 3 362 33 33 TYR C C 169.283 0.000 1 363 33 33 TYR CA C 57.048 0.000 1 364 33 33 TYR CB C 39.171 0.000 1 365 33 33 TYR CD1 C 132.298 0.000 3 366 33 33 TYR CE1 C 117.832 0.000 3 367 33 33 TYR CG C 130.000 0.000 1 368 33 33 TYR N N 114.720 0.000 1 369 34 34 HIS H H 7.454 0.000 1 370 34 34 HIS HA H 4.694 0.000 1 371 34 34 HIS HB2 H 3.314 0.000 2 372 34 34 HIS HB3 H 2.833 0.000 2 373 34 34 HIS HD2 H 6.860 0.000 1 374 34 34 HIS HE1 H 7.670 0.000 1 375 34 34 HIS CA C 57.234 0.000 1 376 34 34 HIS CB C 30.661 0.000 1 377 34 34 HIS CD2 C 120.931 0.000 1 378 34 34 HIS CE1 C 136.914 0.000 1 379 34 34 HIS CG C 130.000 0.000 1 380 34 34 HIS N N 122.530 0.000 1 381 35 35 PRO HA H 4.171 0.000 1 382 35 35 PRO HB2 H 2.151 0.000 2 383 35 35 PRO HB3 H 1.894 0.000 2 384 35 35 PRO HD2 H 1.944 0.000 2 385 35 35 PRO HD3 H 2.895 0.000 2 386 35 35 PRO HG2 H 1.655 0.000 2 387 35 35 PRO HG3 H 1.618 0.000 2 388 35 35 PRO C C 173.988 0.000 1 389 35 35 PRO CA C 64.880 0.000 1 390 35 35 PRO CB C 31.729 0.000 1 391 35 35 PRO CD C 50.133 0.000 1 392 35 35 PRO CG C 27.036 0.000 1 393 36 36 ASP H H 10.250 0.000 1 394 36 36 ASP HA H 4.589 0.000 1 395 36 36 ASP HB2 H 2.682 0.000 2 396 36 36 ASP HB3 H 2.728 0.000 2 397 36 36 ASP C C 173.490 0.000 1 398 36 36 ASP CA C 56.384 0.000 1 399 36 36 ASP CB C 40.633 0.000 1 400 36 36 ASP CG C 178.000 0.000 1 401 36 36 ASP N N 120.541 0.000 1 402 37 37 VAL H H 7.740 0.000 1 403 37 37 VAL HA H 4.363 0.000 1 404 37 37 VAL HB H 2.140 0.000 1 405 37 37 VAL HG1 H 0.818 0.000 2 406 37 37 VAL HG2 H 0.843 0.000 2 407 37 37 VAL C C 172.407 0.000 1 408 37 37 VAL CA C 61.899 0.000 1 409 37 37 VAL CB C 34.462 0.000 1 410 37 37 VAL CG1 C 19.781 0.000 2 411 37 37 VAL CG2 C 21.281 0.000 2 412 37 37 VAL N N 113.749 0.000 1 413 38 38 SER H H 8.283 0.000 1 414 38 38 SER HA H 4.252 0.000 1 415 38 38 SER HB2 H 3.501 0.000 2 416 38 38 SER HB3 H 3.930 0.000 2 417 38 38 SER C C 172.165 0.000 1 418 38 38 SER CA C 59.098 0.000 1 419 38 38 SER CB C 64.167 0.000 1 420 38 38 SER N N 115.786 0.000 1 421 39 39 LYS H H 8.958 0.000 1 422 39 39 LYS HA H 4.584 0.000 1 423 39 39 LYS HB2 H 2.109 0.000 2 424 39 39 LYS HB3 H 1.699 0.000 2 425 39 39 LYS HE2 H 3.025 0.000 2 426 39 39 LYS HG2 H 1.475 0.000 2 427 39 39 LYS HG3 H 1.513 0.000 2 428 39 39 LYS C C 173.255 0.000 1 429 39 39 LYS CA C 54.912 0.000 1 430 39 39 LYS CB C 32.053 0.000 1 431 39 39 LYS CG C 24.259 0.000 1 432 39 39 LYS N N 126.318 0.000 1 433 40 40 GLU H H 8.329 0.000 1 434 40 40 GLU HA H 4.526 0.000 1 435 40 40 GLU HB2 H 2.351 0.000 2 436 40 40 GLU HB3 H 1.925 0.000 2 437 40 40 GLU HG2 H 2.320 0.000 2 438 40 40 GLU CA C 54.439 0.000 1 439 40 40 GLU CB C 29.103 0.000 1 440 40 40 GLU CG C 35.700 0.000 1 441 40 40 GLU N N 122.750 0.000 1 442 41 41 PRO HA H 4.424 0.000 1 443 41 41 PRO HB2 H 2.380 0.000 2 444 41 41 PRO HB3 H 1.998 0.000 2 445 41 41 PRO HD2 H 3.927 0.000 2 446 41 41 PRO HG2 H 2.133 0.000 2 447 41 41 PRO C C 173.255 0.000 1 448 41 41 PRO CA C 64.353 0.000 1 449 41 41 PRO CB C 31.672 0.000 1 450 41 41 PRO CD C 50.545 0.000 1 451 41 41 PRO CG C 27.482 0.000 1 452 42 42 ASP H H 8.749 0.000 1 453 42 42 ASP HA H 4.711 0.000 1 454 42 42 ASP HB2 H 2.812 0.000 2 455 42 42 ASP HB3 H 2.733 0.000 2 456 42 42 ASP C C 172.432 0.000 1 457 42 42 ASP CA C 53.353 0.000 1 458 42 42 ASP CB C 39.553 0.000 1 459 42 42 ASP CG C 178.000 0.000 1 460 42 42 ASP N N 118.041 0.000 1 461 43 43 ALA H H 7.404 0.000 1 462 43 43 ALA HA H 3.874 0.000 1 463 43 43 ALA HB H 1.681 0.000 1 464 43 43 ALA C C 174.781 0.000 1 465 43 43 ALA CA C 56.673 0.000 1 466 43 43 ALA CB C 18.364 0.000 1 467 43 43 ALA N N 121.358 0.000 1 468 44 44 GLU H H 8.549 0.000 1 469 44 44 GLU HA H 3.962 0.000 1 470 44 44 GLU HB2 H 2.089 0.000 2 471 44 44 GLU HB3 H 1.998 0.000 2 472 44 44 GLU HG2 H 2.226 0.000 2 473 44 44 GLU HG3 H 2.346 0.000 2 474 44 44 GLU C C 174.829 0.000 1 475 44 44 GLU CA C 60.311 0.000 1 476 44 44 GLU CB C 29.130 0.000 1 477 44 44 GLU CG C 36.473 0.000 1 478 44 44 GLU N N 116.354 0.000 1 479 45 45 ALA H H 7.864 0.000 1 480 45 45 ALA HA H 4.094 0.000 1 481 45 45 ALA HB H 1.443 0.000 1 482 45 45 ALA C C 177.276 0.000 1 483 45 45 ALA CA C 54.816 0.000 1 484 45 45 ALA CB C 18.130 0.000 1 485 45 45 ALA N N 122.279 0.000 1 486 46 46 ARG H H 8.094 0.000 1 487 46 46 ARG HA H 3.930 0.000 1 488 46 46 ARG HB2 H 1.241 0.000 2 489 46 46 ARG HB3 H 0.787 0.000 2 490 46 46 ARG HD2 H 3.044 0.000 2 491 46 46 ARG HD3 H 2.897 0.000 2 492 46 46 ARG HG2 H 1.232 0.000 2 493 46 46 ARG HG3 H 1.397 0.000 2 494 46 46 ARG C C 175.556 0.000 1 495 46 46 ARG CA C 58.030 0.000 1 496 46 46 ARG CB C 29.257 0.000 1 497 46 46 ARG CD C 42.768 0.000 1 498 46 46 ARG CG C 26.293 0.000 1 499 46 46 ARG N N 118.473 0.000 1 500 47 47 PHE H H 9.174 0.000 1 501 47 47 PHE HA H 3.929 0.000 1 502 47 47 PHE HB2 H 3.046 0.000 2 503 47 47 PHE HB3 H 3.457 0.000 2 504 47 47 PHE HD1 H 7.126 0.000 3 505 47 47 PHE HD2 H 7.126 0.000 3 506 47 47 PHE HE1 H 7.345 0.000 3 507 47 47 PHE HE2 H 7.345 0.000 3 508 47 47 PHE C C 173.594 0.000 1 509 47 47 PHE CA C 62.072 0.000 1 510 47 47 PHE CB C 38.854 0.000 1 511 47 47 PHE CD1 C 131.657 0.000 3 512 47 47 PHE CE1 C 130.566 0.000 3 513 47 47 PHE CG C 138.000 0.000 1 514 47 47 PHE N N 120.803 0.000 1 515 48 48 LYS H H 8.002 0.000 1 516 48 48 LYS HA H 3.948 0.000 1 517 48 48 LYS HB2 H 2.004 0.000 2 518 48 48 LYS HB3 H 1.925 0.000 2 519 48 48 LYS HD2 H 1.733 0.000 2 520 48 48 LYS HE3 H 3.030 0.000 2 521 48 48 LYS HG2 H 1.724 0.000 2 522 48 48 LYS HG3 H 1.533 0.000 2 523 48 48 LYS C C 175.677 0.000 1 524 48 48 LYS CA C 59.784 0.000 1 525 48 48 LYS CB C 32.244 0.000 1 526 48 48 LYS CE C 41.754 0.000 1 527 48 48 LYS CG C 25.458 0.000 1 528 48 48 LYS N N 118.930 0.000 1 529 49 49 GLU H H 7.443 0.000 1 530 49 49 GLU HA H 4.175 0.000 1 531 49 49 GLU HB2 H 2.077 0.000 2 532 49 49 GLU HB3 H 2.196 0.000 2 533 49 49 GLU HG2 H 2.336 0.000 2 534 49 49 GLU HG3 H 2.437 0.000 2 535 49 49 GLU C C 174.539 0.000 1 536 49 49 GLU CA C 59.120 0.000 1 537 49 49 GLU CB C 29.575 0.000 1 538 49 49 GLU CG C 36.769 0.000 1 539 49 49 GLU N N 119.152 0.000 1 540 50 50 VAL H H 7.703 0.000 1 541 50 50 VAL HA H 3.499 0.000 1 542 50 50 VAL HB H 2.073 0.000 1 543 50 50 VAL HG1 H 1.041 0.000 2 544 50 50 VAL HG2 H 1.103 0.000 2 545 50 50 VAL C C 173.182 0.000 1 546 50 50 VAL CA C 66.372 0.000 1 547 50 50 VAL CB C 31.356 0.000 1 548 50 50 VAL CG1 C 21.988 0.000 2 549 50 50 VAL CG2 C 23.912 0.000 2 550 50 50 VAL N N 121.637 0.000 1 551 51 51 ALA H H 8.250 0.000 1 552 51 51 ALA HA H 3.958 0.000 1 553 51 51 ALA HB H 1.284 0.000 1 554 51 51 ALA C C 176.452 0.000 1 555 51 51 ALA CA C 55.429 0.000 1 556 51 51 ALA CB C 17.657 0.000 1 557 51 51 ALA N N 122.717 0.000 1 558 52 52 GLU H H 7.730 0.000 1 559 52 52 GLU HA H 3.819 0.000 1 560 52 52 GLU HB2 H 2.155 0.000 2 561 52 52 GLU HB3 H 2.060 0.000 2 562 52 52 GLU HG2 H 1.965 0.000 2 563 52 52 GLU HG3 H 2.376 0.000 2 564 52 52 GLU C C 173.740 0.000 1 565 52 52 GLU CA C 58.946 0.000 1 566 52 52 GLU CB C 29.626 0.000 1 567 52 52 GLU CG C 35.931 0.000 1 568 52 52 GLU N N 120.381 0.000 1 569 53 53 ALA H H 7.791 0.000 1 570 53 53 ALA HA H 2.729 0.000 1 571 53 53 ALA HB H 1.389 0.000 1 572 53 53 ALA C C 174.902 0.000 1 573 53 53 ALA CA C 54.159 0.000 1 574 53 53 ALA CB C 18.691 0.000 1 575 53 53 ALA N N 120.555 0.000 1 576 54 54 TRP H H 8.547 0.000 1 577 54 54 TRP HA H 4.013 0.000 1 578 54 54 TRP HB2 H 2.793 0.000 2 579 54 54 TRP HB3 H 2.669 0.000 2 580 54 54 TRP HD1 H 6.666 0.000 1 581 54 54 TRP HE1 H 9.570 0.000 1 582 54 54 TRP HE3 H 6.540 0.000 1 583 54 54 TRP HH2 H 6.941 0.000 1 584 54 54 TRP HZ2 H 7.398 0.000 1 585 54 54 TRP HZ3 H 6.886 0.000 1 586 54 54 TRP C C 173.909 0.000 1 587 54 54 TRP CA C 58.876 0.000 1 588 54 54 TRP CB C 30.274 0.000 1 589 54 54 TRP CD1 C 126.962 0.000 1 590 54 54 TRP CE2 C 130.000 0.000 1 591 54 54 TRP CE3 C 119.225 0.000 1 592 54 54 TRP CG C 110.000 0.000 1 593 54 54 TRP CH2 C 122.781 0.000 1 594 54 54 TRP CZ2 C 114.697 0.000 1 595 54 54 TRP CZ3 C 119.773 0.000 1 596 54 54 TRP N N 118.818 0.000 1 597 54 54 TRP NE1 N 128.500 0.000 1 598 55 55 GLU H H 7.767 0.000 1 599 55 55 GLU HA H 3.282 0.000 1 600 55 55 GLU HB2 H 1.978 0.000 2 601 55 55 GLU HB3 H 1.896 0.000 2 602 55 55 GLU HG2 H 2.138 0.000 2 603 55 55 GLU HG3 H 2.274 0.000 2 604 55 55 GLU C C 173.490 0.000 1 605 55 55 GLU CA C 59.211 0.000 1 606 55 55 GLU CB C 28.876 0.000 1 607 55 55 GLU CG C 35.971 0.000 1 608 55 55 GLU N N 120.821 0.000 1 609 56 56 VAL H H 6.641 0.000 1 610 56 56 VAL HA H 3.283 0.000 1 611 56 56 VAL HB H 1.096 0.000 1 612 56 56 VAL HG1 H 0.441 0.000 2 613 56 56 VAL HG2 H 0.637 0.000 2 614 56 56 VAL C C 171.734 0.000 1 615 56 56 VAL CA C 65.736 0.000 1 616 56 56 VAL CB C 31.609 0.000 1 617 56 56 VAL CG1 C 20.959 0.000 2 618 56 56 VAL CG2 C 21.816 0.000 2 619 56 56 VAL N N 116.633 0.000 1 620 57 57 LEU H H 7.839 0.000 1 621 57 57 LEU HA H 3.595 0.000 1 622 57 57 LEU HB2 H 1.390 0.000 2 623 57 57 LEU HB3 H 1.188 0.000 2 624 57 57 LEU HD1 H 0.320 0.000 2 625 57 57 LEU HD2 H 0.289 0.000 2 626 57 57 LEU HG H 1.485 0.000 1 627 57 57 LEU C C 173.158 0.000 1 628 57 57 LEU CA C 56.569 0.000 1 629 57 57 LEU CB C 41.979 0.000 1 630 57 57 LEU CD1 C 25.300 0.000 2 631 57 57 LEU CD2 C 22.200 0.000 2 632 57 57 LEU CG C 25.910 0.000 1 633 57 57 LEU N N 111.996 0.000 1 634 58 58 SER H H 7.421 0.000 1 635 58 58 SER HA H 3.463 0.000 1 636 58 58 SER HB2 H 1.033 0.000 2 637 58 58 SER HB3 H 2.822 0.000 2 638 58 58 SER C C 169.053 0.000 1 639 58 58 SER CA C 58.702 0.000 1 640 58 58 SER CB C 62.368 0.000 1 641 58 58 SER N N 108.169 0.000 1 642 59 59 ASP H H 6.747 0.000 1 643 59 59 ASP HA H 4.756 0.000 1 644 59 59 ASP HB2 H 2.386 0.000 2 645 59 59 ASP HB3 H 2.645 0.000 2 646 59 59 ASP C C 170.930 0.000 1 647 59 59 ASP CA C 52.227 0.000 1 648 59 59 ASP CB C 44.153 0.000 1 649 59 59 ASP CG C 178.000 0.000 1 650 59 59 ASP N N 124.975 0.000 1 651 60 60 GLU H H 8.795 0.000 1 652 60 60 GLU HA H 3.892 0.000 1 653 60 60 GLU HB2 H 2.004 0.000 2 654 60 60 GLU HB3 H 2.059 0.000 2 655 60 60 GLU HG2 H 2.298 0.000 2 656 60 60 GLU HG3 H 2.379 0.000 2 657 60 60 GLU C C 175.169 0.000 1 658 60 60 GLU CA C 60.455 0.000 1 659 60 60 GLU CB C 29.638 0.000 1 660 60 60 GLU CG C 36.060 0.000 1 661 60 60 GLU N N 126.216 0.000 1 662 61 61 GLN H H 8.059 0.000 1 663 61 61 GLN HA H 4.232 0.000 1 664 61 61 GLN HB2 H 2.138 0.000 2 665 61 61 GLN HB3 H 2.198 0.000 2 666 61 61 GLN HG2 H 2.393 0.000 2 667 61 61 GLN HG3 H 2.469 0.000 2 668 61 61 GLN C C 175.120 0.000 1 669 61 61 GLN CA C 58.838 0.000 1 670 61 61 GLN CB C 28.177 0.000 1 671 61 61 GLN CG C 34.008 0.000 1 672 61 61 GLN N N 119.482 0.000 1 673 62 62 ARG H H 8.668 0.000 1 674 62 62 ARG HA H 4.122 0.000 1 675 62 62 ARG HB2 H 1.937 0.000 2 676 62 62 ARG HB3 H 2.209 0.000 2 677 62 62 ARG HD2 H 3.197 0.000 2 678 62 62 ARG HG2 H 1.882 0.000 2 679 62 62 ARG HG3 H 1.633 0.000 2 680 62 62 ARG C C 176.162 0.000 1 681 62 62 ARG CA C 59.560 0.000 1 682 62 62 ARG CB C 30.338 0.000 1 683 62 62 ARG CG C 27.395 0.000 1 684 62 62 ARG N N 122.714 0.000 1 685 63 63 ARG H H 9.421 0.000 1 686 63 63 ARG HA H 3.755 0.000 1 687 63 63 ARG HB2 H 2.196 0.000 2 688 63 63 ARG HB3 H 1.755 0.000 2 689 63 63 ARG HD2 H 3.229 0.000 2 690 63 63 ARG HD3 H 3.473 0.000 2 691 63 63 ARG HG2 H 1.872 0.000 2 692 63 63 ARG HG3 H 1.662 0.000 2 693 63 63 ARG C C 173.497 0.000 1 694 63 63 ARG CA C 60.452 0.000 1 695 63 63 ARG CB C 29.448 0.000 1 696 63 63 ARG CD C 43.946 0.000 1 697 63 63 ARG CG C 26.735 0.000 1 698 63 63 ARG N N 123.503 0.000 1 699 64 64 ALA H H 7.675 0.000 1 700 64 64 ALA HA H 4.324 0.000 1 701 64 64 ALA HB H 1.608 0.000 1 702 64 64 ALA C C 177.518 0.000 1 703 64 64 ALA CA C 55.277 0.000 1 704 64 64 ALA CB C 17.850 0.000 1 705 64 64 ALA N N 121.032 0.000 1 706 65 65 GLU H H 7.912 0.000 1 707 65 65 GLU HA H 4.100 0.000 1 708 65 65 GLU HB2 H 2.132 0.000 2 709 65 65 GLU HB3 H 2.205 0.000 2 710 65 65 GLU HG2 H 2.307 0.000 2 711 65 65 GLU HG3 H 2.500 0.000 2 712 65 65 GLU C C 175.217 0.000 1 713 65 65 GLU CA C 59.295 0.000 1 714 65 65 GLU CB C 29.829 0.000 1 715 65 65 GLU CG C 36.477 0.000 1 716 65 65 GLU N N 119.487 0.000 1 717 66 66 TYR H H 8.502 0.000 1 718 66 66 TYR HA H 4.371 0.000 1 719 66 66 TYR HB2 H 3.263 0.000 2 720 66 66 TYR HB3 H 3.136 0.000 2 721 66 66 TYR HD1 H 7.290 0.000 3 722 66 66 TYR HD2 H 7.290 0.000 3 723 66 66 TYR HE1 H 6.681 0.000 3 724 66 66 TYR HE2 H 6.681 0.000 3 725 66 66 TYR C C 173.134 0.000 1 726 66 66 TYR CA C 61.783 0.000 1 727 66 66 TYR CB C 38.409 0.000 1 728 66 66 TYR CD1 C 133.046 0.000 3 729 66 66 TYR CE1 C 118.213 0.000 3 730 66 66 TYR CG C 130.000 0.000 1 731 66 66 TYR N N 123.131 0.000 1 732 67 67 ASP H H 9.418 0.000 1 733 67 67 ASP HA H 4.469 0.000 1 734 67 67 ASP HB2 H 2.656 0.000 2 735 67 67 ASP HB3 H 2.866 0.000 2 736 67 67 ASP C C 175.750 0.000 1 737 67 67 ASP CA C 57.650 0.000 1 738 67 67 ASP CB C 40.061 0.000 1 739 67 67 ASP CG C 178.000 0.000 1 740 67 67 ASP N N 121.452 0.000 1 741 68 68 GLN H H 7.620 0.000 1 742 68 68 GLN HA H 4.117 0.000 1 743 68 68 GLN HB2 H 2.192 0.000 2 744 68 68 GLN HB3 H 2.247 0.000 2 745 68 68 GLN C C 174.490 0.000 1 746 68 68 GLN CA C 58.923 0.000 1 747 68 68 GLN CB C 28.431 0.000 1 748 68 68 GLN CG C 33.667 0.000 1 749 68 68 GLN N N 118.583 0.000 1 750 69 69 MET H H 7.861 0.000 1 751 69 69 MET HA H 4.155 0.000 1 752 69 69 MET HB2 H 2.305 0.000 2 753 69 69 MET HB3 H 2.117 0.000 2 754 69 69 MET HE H 2.207 0.000 . 755 69 69 MET HG2 H 2.657 0.000 2 756 69 69 MET HG3 H 2.855 0.000 2 757 69 69 MET C C 175.169 0.000 1 758 69 69 MET CA C 58.550 0.000 1 759 69 69 MET CB C 32.498 0.000 1 760 69 69 MET CE C 17.044 0.000 1 761 69 69 MET CG C 32.140 0.000 1 762 69 69 MET N N 119.906 0.000 1 763 70 70 TRP H H 9.213 0.000 1 764 70 70 TRP HA H 3.941 0.000 1 765 70 70 TRP HB2 H 2.728 0.000 2 766 70 70 TRP HB3 H 3.137 0.000 2 767 70 70 TRP HD1 H 7.210 0.000 1 768 70 70 TRP HE1 H 10.047 0.000 1 769 70 70 TRP HE3 H 6.869 0.000 1 770 70 70 TRP HH2 H 7.132 0.000 1 771 70 70 TRP HZ2 H 7.486 0.000 1 772 70 70 TRP HZ3 H 7.311 0.000 1 773 70 70 TRP C C 175.459 0.000 1 774 70 70 TRP CA C 60.629 0.000 1 775 70 70 TRP CB C 29.256 0.000 1 776 70 70 TRP CD1 C 127.000 0.000 1 777 70 70 TRP CE3 C 121.838 0.000 1 778 70 70 TRP CG C 110.000 0.000 1 779 70 70 TRP CH2 C 124.268 0.000 1 780 70 70 TRP CZ2 C 114.648 0.000 1 781 70 70 TRP CZ3 C 119.855 0.000 1 782 70 70 TRP N N 122.198 0.000 1 783 70 70 TRP NE1 N 129.950 0.000 1 784 71 71 GLN H H 8.125 0.000 1 785 71 71 GLN HA H 3.871 0.000 1 786 71 71 GLN HB2 H 2.008 0.000 2 787 71 71 GLN HB3 H 1.950 0.000 2 788 71 71 GLN HG2 H 2.374 0.000 2 789 71 71 GLN HG3 H 2.374 0.000 2 790 71 71 GLN C C 173.546 0.000 1 791 71 71 GLN CA C 58.117 0.000 1 792 71 71 GLN CB C 28.113 0.000 1 793 71 71 GLN CG C 33.502 0.000 1 794 71 71 GLN N N 117.716 0.000 1 795 72 72 HIS H H 7.430 0.000 1 796 72 72 HIS HA H 4.568 0.000 1 797 72 72 HIS HB2 H 2.838 0.000 2 798 72 72 HIS HB3 H 3.336 0.000 2 799 72 72 HIS HD2 H 7.200 0.000 1 800 72 72 HIS HE1 H 8.120 0.000 1 801 72 72 HIS C C 172.020 0.000 1 802 72 72 HIS CA C 56.211 0.000 1 803 72 72 HIS CB C 29.003 0.000 1 804 72 72 HIS CD2 C 118.037 0.000 1 805 72 72 HIS CE1 C 138.946 0.000 1 806 72 72 HIS CG C 130.000 0.000 1 807 72 72 HIS N N 116.155 0.000 1 808 73 73 ARG H H 7.268 0.000 1 809 73 73 ARG HA H 3.985 0.000 1 810 73 73 ARG HB2 H 1.486 0.000 2 811 73 73 ARG HB3 H 1.638 0.000 2 812 73 73 ARG HD2 H 2.164 0.000 2 813 73 73 ARG HD3 H 2.499 0.000 2 814 73 73 ARG HG2 H 1.356 0.000 2 815 73 73 ARG HG3 H 1.144 0.000 2 816 73 73 ARG C C 172.020 0.000 1 817 73 73 ARG CA C 57.828 0.000 1 818 73 73 ARG CB C 28.994 0.000 1 819 73 73 ARG CD C 42.512 0.000 1 820 73 73 ARG CG C 25.762 0.000 1 821 73 73 ARG N N 120.018 0.000 1 stop_ save_