data_6571 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignments for the theta subunit of DNA polymerase III from E. coli ; _BMRB_accession_number 6571 _BMRB_flat_file_name bmr6571.str _Entry_type original _Submission_date 2005-03-29 _Accession_date 2005-03-29 _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 Mueller Geoffrey A. . 2 Kirby Thomas W. . 3 DeRose Eugene F. . 4 Li Dawei . . 5 Schaaper Roel M. . 6 London Robert E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 329 "13C chemical shifts" 270 "15N chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-10-17 original author . stop_ _Original_release_date 2005-10-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Nuclear Magnetic Resonance Solution Structure of the Escherichia coli DNA Polymerase III {theta} Subunit. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16199579 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mueller Geoffrey A. . 2 Kirby Thomas W. . 3 DeRose Eugene F. . 4 Li Dawei . . 5 Schaaper Roel M. . 6 London Robert E. . stop_ _Journal_abbreviation 'J. Bacteriol.' _Journal_volume 187 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7081 _Page_last 7089 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name theta _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label . $theta stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_theta _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common theta _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MLKNLAKLDQTEMDKVNVDL AAAGVAFKERYNMPVIAEAV EREQPEHLRSWFRERLIAHR LASVNLSRLPYEPKLK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 LYS 4 ASN 5 LEU 6 ALA 7 LYS 8 LEU 9 ASP 10 GLN 11 THR 12 GLU 13 MET 14 ASP 15 LYS 16 VAL 17 ASN 18 VAL 19 ASP 20 LEU 21 ALA 22 ALA 23 ALA 24 GLY 25 VAL 26 ALA 27 PHE 28 LYS 29 GLU 30 ARG 31 TYR 32 ASN 33 MET 34 PRO 35 VAL 36 ILE 37 ALA 38 GLU 39 ALA 40 VAL 41 GLU 42 ARG 43 GLU 44 GLN 45 PRO 46 GLU 47 HIS 48 LEU 49 ARG 50 SER 51 TRP 52 PHE 53 ARG 54 GLU 55 ARG 56 LEU 57 ILE 58 ALA 59 HIS 60 ARG 61 LEU 62 ALA 63 SER 64 VAL 65 ASN 66 LEU 67 SER 68 ARG 69 LEU 70 PRO 71 TYR 72 GLU 73 PRO 74 LYS 75 LEU 76 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1DU2 "Solution Structure Of The Theta Subunit Of Dna Polymerase Iii" 98.68 76 100.00 100.00 8.75e-46 PDB 2AE9 "Solution Structure Of The Theta Subunit Of Dna Polymerase Iii From E. Coli" 100.00 76 100.00 100.00 1.19e-46 PDB 2AXD "Solution Structure Of The Theta Subunit Of Escherichia Coli Dna Polymerase Iii In Complex With The Epsilon Subunit" 100.00 76 100.00 100.00 1.19e-46 PDB 2XY8 "Paramagnetic-Based Nmr Structure Of The Complex Between The N-Terminal Epsilon Domain And The Theta Domain Of The Dna Polymeras" 100.00 76 100.00 100.00 1.19e-46 DBJ BAA15650 "DNA polymerase III, theta subunit [Escherichia coli str. K-12 substr. W3110]" 100.00 76 100.00 100.00 1.19e-46 DBJ BAB35975 "DNA polymerase III theta subunit [Escherichia coli O157:H7 str. Sakai]" 100.00 76 100.00 100.00 1.19e-46 DBJ BAG77541 "DNA polymerase III theta subunit [Escherichia coli SE11]" 100.00 76 100.00 100.00 1.19e-46 DBJ BAI25919 "DNA polymerase III, theta subunit [Escherichia coli O26:H11 str. 11368]" 100.00 76 100.00 100.00 1.19e-46 DBJ BAI36214 "DNA polymerase III, theta subunit [Escherichia coli O111:H- str. 11128]" 100.00 76 100.00 100.00 1.19e-46 EMBL CAP76332 "DNA polymerase III theta subunit [Escherichia coli LF82]" 100.00 76 100.00 100.00 1.19e-46 EMBL CAQ32318 "DNA polymerase III, theta subunit, subunit of DNA polymerase III, core enzyme and DNA polymerase III, holoenzyme [Escherichia c" 100.00 76 100.00 100.00 1.19e-46 EMBL CAQ98768 "DNA polymerase III, theta subunit [Escherichia coli IAI1]" 100.00 76 100.00 100.00 1.19e-46 EMBL CAR03202 "DNA polymerase III, theta subunit [Escherichia coli S88]" 100.00 76 100.00 100.00 1.19e-46 EMBL CAR08239 "DNA polymerase III, theta subunit [Escherichia coli ED1a]" 100.00 76 100.00 100.00 1.19e-46 GB AAA23697 "DNA polymerase III theta subunit [Escherichia coli]" 100.00 76 100.00 100.00 1.19e-46 GB AAA23982 "DNA polymerase III theta subunit [Escherichia coli]" 100.00 76 100.00 100.00 1.19e-46 GB AAC74912 "DNA polymerase III, theta subunit [Escherichia coli str. K-12 substr. MG1655]" 100.00 76 100.00 100.00 1.19e-46 GB AAG56832 "DNA polymerase III theta subunit [Escherichia coli O157:H7 str. EDL933]" 100.00 76 100.00 100.00 1.19e-46 GB AAN43412 "DNA polymerase III, theta subunit [Shigella flexneri 2a str. 301]" 100.00 76 100.00 100.00 1.19e-46 REF NP_288279 "DNA polymerase III subunit theta [Escherichia coli O157:H7 str. EDL933]" 100.00 76 100.00 100.00 1.19e-46 REF NP_310579 "DNA polymerase III subunit theta [Escherichia coli O157:H7 str. Sakai]" 100.00 76 100.00 100.00 1.19e-46 REF NP_416356 "DNA polymerase III, theta subunit [Escherichia coli str. K-12 substr. MG1655]" 100.00 76 100.00 100.00 1.19e-46 REF NP_707705 "DNA polymerase III subunit theta [Shigella flexneri 2a str. 301]" 100.00 76 100.00 100.00 1.19e-46 REF NP_754146 "DNA polymerase III subunit theta [Escherichia coli CFT073]" 100.00 105 100.00 100.00 1.21e-46 SP P0ABS8 "RecName: Full=DNA polymerase III subunit theta [Escherichia coli K-12]" 100.00 76 100.00 100.00 1.19e-46 SP P0ABS9 "RecName: Full=DNA polymerase III subunit theta [Escherichia coli CFT073]" 100.00 76 100.00 100.00 1.19e-46 SP P0ABT0 "RecName: Full=DNA polymerase III subunit theta [Escherichia coli O157:H7]" 100.00 76 100.00 100.00 1.19e-46 SP P0ABT1 "RecName: Full=DNA polymerase III subunit theta [Shigella flexneri]" 100.00 76 100.00 100.00 1.19e-46 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $theta 'E. coli' 562 Eubacteria 'Not applicable' Escherichia coli 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 $theta 'recombinant technology' . . . . . 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 $theta 600 uM . $assembly 40 v/v . $assembly 100 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $theta 600 uM . $assembly 40 v/v . $assembly 100 % . stop_ save_ ############################ # Computer software used # ############################ save_nmrpipe _Saveframe_category software _Name 'nmrPipe and nmrDraw' _Version . loop_ _Task 'Processing time domain data' stop_ _Details . save_ save_nmrview _Saveframe_category software _Name NMRView _Version . loop_ _Task 'analyzing frequency domain data' stop_ _Details . save_ save_paces _Saveframe_category software _Name PACES _Version . loop_ _Task 'automated main chain assignments' stop_ _Details . save_ save_NvAssign _Saveframe_category software _Name NvAssign _Version . loop_ _Task 'Analyzing Main Chain assignment data' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details 'Crogenically cooled probe' save_ save_800MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details 'Room Temperature Probe' save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_(example)_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N_HSQC (example)' _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HCCH-tocsy_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-tocsy _Sample_label . save_ save_3D_15N-edited_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY' _Sample_label . save_ save_3d_13C-edited_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3d 13C-edited NOESY' _Sample_label . save_ save_(HB)CB(CGCD)HD_9 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label . save_ save_(HB)CB(CGCDCE)HE_10 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _Sample_label . save_ save_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C HSQC' _Sample_label . save_ save_H(CCO)NH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name H(CCO)NH-TOCSY _Sample_label . save_ save_(H)C(CO)NH-TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name (H)C(CO)NH-TOCSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details 'Note: The sample buffer contained 40% (v/v) d3-methanol in H2O and 40% (v/v) d4-methanol in D2O buffer.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 0.1 pH temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal indirect . . . 1 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name . _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 9 9 ASP HA H 4.577 . 1 2 9 9 ASP HB2 H 2.730 . 2 3 9 9 ASP C C 176.653 . 1 4 9 9 ASP CA C 53.942 . 1 5 9 9 ASP CB C 41.668 . 1 6 10 10 GLN H H 8.636 . 1 7 10 10 GLN HA H 4.003 . 1 8 10 10 GLN HB2 H 2.181 . 2 9 10 10 GLN HG2 H 2.411 . 2 10 10 10 GLN HG3 H 2.450 . 2 11 10 10 GLN HE21 H 6.792 . 2 12 10 10 GLN HE22 H 7.950 . 2 13 10 10 GLN C C 176.938 . 1 14 10 10 GLN CA C 58.160 . 1 15 10 10 GLN CB C 41.780 . 1 16 10 10 GLN CG C 33.350 . 1 17 10 10 GLN N N 122.218 . 1 18 10 10 GLN NE2 N 113.933 . 1 19 11 11 THR H H 8.178 . 1 20 11 11 THR HA H 4.127 . 1 21 11 11 THR HB H 4.276 . 1 22 11 11 THR HG2 H 1.237 . 1 23 11 11 THR C C 176.528 . 1 24 11 11 THR CA C 65.850 . 1 25 11 11 THR CB C 68.501 . 1 26 11 11 THR CG2 C 21.827 . 1 27 11 11 THR N N 114.010 . 1 28 12 12 GLU H H 8.020 . 1 29 12 12 GLU HA H 4.064 . 1 30 12 12 GLU HB2 H 2.065 . 2 31 12 12 GLU HG2 H 2.309 . 2 32 12 12 GLU C C 178.656 . 1 33 12 12 GLU CA C 58.730 . 1 34 12 12 GLU CB C 29.470 . 1 35 12 12 GLU CG C 35.957 . 1 36 12 12 GLU N N 121.056 . 1 37 13 13 MET H H 8.125 . 1 38 13 13 MET HA H 4.222 . 1 39 13 13 MET HB2 H 2.150 . 2 40 13 13 MET HB3 H 2.614 . 2 41 13 13 MET HG2 H 2.614 . 2 42 13 13 MET C C 178.293 . 1 43 13 13 MET CA C 58.116 . 1 44 13 13 MET CB C 31.970 . 1 45 13 13 MET CG C 31.970 . 1 46 13 13 MET N N 119.193 . 1 47 14 14 ASP H H 8.679 . 1 48 14 14 ASP HA H 4.506 . 1 49 14 14 ASP HB2 H 2.892 . 2 50 14 14 ASP HB3 H 2.510 . 2 51 14 14 ASP C C 178.675 . 1 52 14 14 ASP CA C 57.690 . 1 53 14 14 ASP CB C 40.120 . 1 54 14 14 ASP N N 120.260 . 1 55 15 15 LYS H H 7.861 . 1 56 15 15 LYS HA H 3.774 . 1 57 15 15 LYS HB2 H 1.836 . 2 58 15 15 LYS HB3 H 1.728 . 2 59 15 15 LYS HE2 H 1.716 . 2 60 15 15 LYS C C 180.180 . 1 61 15 15 LYS CA C 60.931 . 1 62 15 15 LYS CB C 32.490 . 1 63 15 15 LYS CD C 28.994 . 1 64 15 15 LYS CE C 40.835 . 1 65 15 15 LYS N N 118.510 . 1 66 16 16 VAL H H 8.096 . 1 67 16 16 VAL HA H 3.955 . 1 68 16 16 VAL HB H 2.441 . 1 69 16 16 VAL HG1 H 1.180 . 4 70 16 16 VAL HG2 H 1.014 . 4 71 16 16 VAL C C 178.018 . 1 72 16 16 VAL CA C 66.604 . 1 73 16 16 VAL CB C 31.880 . 1 74 16 16 VAL CG1 C 22.713 . 2 75 16 16 VAL CG2 C 20.847 . 2 76 16 16 VAL N N 122.181 . 1 77 17 17 ASN H H 8.324 . 1 78 17 17 ASN HA H 4.630 . 1 79 17 17 ASN HB2 H 2.867 . 2 80 17 17 ASN HB3 H 3.076 . 2 81 17 17 ASN HD21 H 7.879 . 2 82 17 17 ASN HD22 H 6.832 . 2 83 17 17 ASN C C 178.743 . 1 84 17 17 ASN CA C 56.560 . 1 85 17 17 ASN CB C 37.871 . 1 86 17 17 ASN N N 119.213 . 1 87 17 17 ASN ND2 N 110.925 . 1 88 18 18 VAL H H 8.651 . 1 89 18 18 VAL HA H 4.020 . 1 90 18 18 VAL HB H 1.543 . 1 91 18 18 VAL HG2 H 0.928 . 2 92 18 18 VAL C C 177.441 . 1 93 18 18 VAL CA C 66.430 . 1 94 18 18 VAL CB C 32.415 . 1 95 18 18 VAL N N 121.890 . 1 96 19 19 ASP H H 8.374 . 1 97 19 19 ASP HA H 4.295 . 1 98 19 19 ASP HB2 H 2.975 . 2 99 19 19 ASP HB3 H 3.313 . 2 100 19 19 ASP C C 177.694 . 1 101 19 19 ASP CA C 58.249 . 1 102 19 19 ASP CB C 42.773 . 1 103 19 19 ASP N N 121.174 . 1 104 20 20 LEU H H 8.440 . 1 105 20 20 LEU HA H 3.941 . 1 106 20 20 LEU HB2 H 2.031 . 2 107 20 20 LEU HD1 H 0.931 . 2 108 20 20 LEU C C 180.297 . 1 109 20 20 LEU CA C 57.925 . 1 110 20 20 LEU CB C 41.573 . 1 111 20 20 LEU CG C 27.135 . 1 112 20 20 LEU CD1 C 24.950 . 1 113 20 20 LEU N N 117.952 . 1 114 21 21 ALA H H 8.113 . 1 115 21 21 ALA HA H 4.218 . 1 116 21 21 ALA HB H 1.671 . 1 117 21 21 ALA C C 180.435 . 1 118 21 21 ALA CA C 55.070 . 1 119 21 21 ALA CB C 17.623 . 1 120 21 21 ALA N N 123.736 . 1 121 22 22 ALA H H 8.338 . 1 122 22 22 ALA HA H 3.707 . 1 123 22 22 ALA HB H 1.046 . 1 124 22 22 ALA C C 178.586 . 1 125 22 22 ALA CA C 55.329 . 1 126 22 22 ALA CB C 17.608 . 1 127 22 22 ALA N N 122.494 . 1 128 23 23 ALA H H 8.510 . 1 129 23 23 ALA HA H 3.235 . 1 130 23 23 ALA HB H 0.699 . 1 131 23 23 ALA C C 178.774 . 1 132 23 23 ALA CA C 55.340 . 1 133 23 23 ALA CB C 16.690 . 1 134 23 23 ALA N N 121.183 . 1 135 24 24 GLY H H 8.250 . 1 136 24 24 GLY HA2 H 3.929 . 2 137 24 24 GLY HA3 H 3.796 . 2 138 24 24 GLY C C 176.047 . 1 139 24 24 GLY CA C 47.070 . 1 140 24 24 GLY N N 105.887 . 1 141 25 25 VAL H H 7.735 . 1 142 25 25 VAL HA H 3.667 . 1 143 25 25 VAL HB H 2.344 . 1 144 25 25 VAL HG1 H 1.317 . 4 145 25 25 VAL HG2 H 0.946 . 2 146 25 25 VAL C C 176.869 . 1 147 25 25 VAL CA C 66.861 . 1 148 25 25 VAL CB C 31.163 . 1 149 25 25 VAL CG1 C 23.866 . 1 150 25 25 VAL CG2 C 22.611 . 1 151 25 25 VAL N N 122.369 . 1 152 26 26 ALA H H 7.859 . 1 153 26 26 ALA HA H 4.160 . 1 154 26 26 ALA HB H 1.377 . 1 155 26 26 ALA C C 179.796 . 1 156 26 26 ALA CA C 54.810 . 1 157 26 26 ALA CB C 18.490 . 1 158 26 26 ALA N N 120.429 . 1 159 27 27 PHE H H 8.443 . 1 160 27 27 PHE HA H 4.093 . 1 161 27 27 PHE HB2 H 3.300 . 2 162 27 27 PHE HB3 H 3.230 . 2 163 27 27 PHE HD1 H 7.193 . 3 164 27 27 PHE HE1 H 7.193 . 3 165 27 27 PHE C C 177.164 . 1 166 27 27 PHE CA C 61.720 . 1 167 27 27 PHE CB C 39.389 . 1 168 27 27 PHE CD1 C 131.496 . 3 169 27 27 PHE CE1 C 131.496 . 3 170 27 27 PHE N N 119.032 . 1 171 28 28 LYS H H 7.996 . 1 172 28 28 LYS HA H 3.989 . 1 173 28 28 LYS HB2 H 2.026 . 2 174 28 28 LYS C C 179.073 . 1 175 28 28 LYS CA C 61.043 . 1 176 28 28 LYS CB C 32.393 . 1 177 28 28 LYS N N 118.615 . 1 178 29 29 GLU H H 8.574 . 1 179 29 29 GLU HA H 4.063 . 1 180 29 29 GLU HB2 H 2.177 . 2 181 29 29 GLU HG2 H 2.635 . 2 182 29 29 GLU HG3 H 2.294 . 2 183 29 29 GLU C C 180.598 . 1 184 29 29 GLU CA C 58.856 . 1 185 29 29 GLU CB C 30.040 . 1 186 29 29 GLU CG C 37.716 . 1 187 29 29 GLU N N 117.374 . 1 188 30 30 ARG H H 8.000 . 1 189 30 30 ARG HA H 3.893 . 1 190 30 30 ARG HB2 H 1.782 . 2 191 30 30 ARG HB3 H 1.722 . 2 192 30 30 ARG HG2 H 1.150 . 2 193 30 30 ARG HG3 H 1.056 . 2 194 30 30 ARG HD2 H 3.013 . 2 195 30 30 ARG HD3 H 2.863 . 2 196 30 30 ARG C C 176.774 . 1 197 30 30 ARG CA C 57.840 . 1 198 30 30 ARG CB C 29.230 . 1 199 30 30 ARG CG C 26.346 . 1 200 30 30 ARG CD C 43.023 . 1 201 30 30 ARG N N 119.989 . 1 202 31 31 TYR H H 7.347 . 1 203 31 31 TYR HA H 4.432 . 1 204 31 31 TYR HB2 H 3.301 . 2 205 31 31 TYR HB3 H 2.265 . 2 206 31 31 TYR HD1 H 6.726 . 3 207 31 31 TYR HE1 H 6.466 . 3 208 31 31 TYR C C 173.985 . 1 209 31 31 TYR CA C 58.418 . 1 210 31 31 TYR CB C 37.391 . 1 211 31 31 TYR CD1 C 132.956 . 3 212 31 31 TYR CE1 C 117.623 . 3 213 31 31 TYR N N 114.669 . 1 214 32 32 ASN H H 7.838 . 1 215 32 32 ASN HA H 4.365 . 1 216 32 32 ASN HB2 H 2.714 . 2 217 32 32 ASN HB3 H 3.139 . 2 218 32 32 ASN HD21 H 7.531 . 2 219 32 32 ASN HD22 H 6.775 . 2 220 32 32 ASN CA C 54.460 . 1 221 32 32 ASN CB C 37.270 . 1 222 32 32 ASN N N 115.323 . 1 223 32 32 ASN ND2 N 110.681 . 1 224 33 33 MET H H 8.693 . 1 225 33 33 MET HA H 4.359 . 1 226 33 33 MET CA C 53.328 . 1 227 33 33 MET CB C 33.117 . 1 228 33 33 MET N N 118.137 . 1 229 34 34 PRO HA H 4.037 . 1 230 34 34 PRO HB2 H 2.279 . 2 231 34 34 PRO HG2 H 2.012 . 2 232 34 34 PRO HD2 H 2.896 . 2 233 34 34 PRO HD3 H 2.507 . 2 234 34 34 PRO C C 178.507 . 1 235 34 34 PRO CA C 59.033 . 1 236 34 34 PRO CB C 36.019 . 1 237 34 34 PRO CG C 26.953 . 1 238 34 34 PRO CD C 40.133 . 1 239 35 35 VAL H H 7.929 . 1 240 35 35 VAL HA H 4.243 . 1 241 35 35 VAL HB H 2.346 . 1 242 35 35 VAL HG1 H 1.021 . 4 243 35 35 VAL HG2 H 1.015 . 2 244 35 35 VAL C C 171.683 . 1 245 35 35 VAL CA C 61.138 . 1 246 35 35 VAL CB C 32.477 . 1 247 35 35 VAL CG1 C 23.180 . 2 248 35 35 VAL CG2 C 19.363 . 2 249 35 35 VAL N N 118.617 . 1 250 36 36 ILE H H 8.479 . 1 251 36 36 ILE HA H 4.449 . 1 252 36 36 ILE HB H 1.970 . 1 253 36 36 ILE HG12 H 1.496 . 1 254 36 36 ILE HG2 H 1.045 . 1 255 36 36 ILE HD1 H 1.165 . 1 256 36 36 ILE C C 176.868 . 1 257 36 36 ILE CA C 59.611 . 1 258 36 36 ILE CB C 38.022 . 1 259 36 36 ILE CG1 C 26.748 . 2 260 36 36 ILE CG2 C 18.149 . 2 261 36 36 ILE CD1 C 12.689 . 1 262 36 36 ILE N N 126.901 . 1 263 37 37 ALA H H 9.323 . 1 264 37 37 ALA HA H 3.902 . 1 265 37 37 ALA HB H 1.509 . 1 266 37 37 ALA C C 179.151 . 1 267 37 37 ALA CA C 56.946 . 1 268 37 37 ALA CB C 18.670 . 1 269 37 37 ALA N N 132.061 . 1 270 38 38 GLU H H 9.600 . 1 271 38 38 GLU HA H 4.024 . 1 272 38 38 GLU HB2 H 1.959 . 2 273 38 38 GLU HB3 H 2.026 . 2 274 38 38 GLU HG2 H 2.398 . 2 275 38 38 GLU HG3 H 2.316 . 2 276 38 38 GLU C C 178.026 . 1 277 38 38 GLU CA C 60.087 . 1 278 38 38 GLU CB C 29.280 . 1 279 38 38 GLU CG C 37.213 . 1 280 38 38 GLU N N 115.741 . 1 281 39 39 ALA H H 7.276 . 1 282 39 39 ALA HA H 4.077 . 1 283 39 39 ALA HB H 1.519 . 1 284 39 39 ALA C C 179.488 . 1 285 39 39 ALA CA C 54.390 . 1 286 39 39 ALA CB C 18.068 . 1 287 39 39 ALA N N 120.656 . 1 288 40 40 VAL H H 7.349 . 1 289 40 40 VAL HA H 3.545 . 1 290 40 40 VAL HB H 2.105 . 1 291 40 40 VAL HG1 H 0.962 . 4 292 40 40 VAL C C 179.459 . 1 293 40 40 VAL CA C 65.768 . 1 294 40 40 VAL CB C 31.340 . 1 295 40 40 VAL CG1 C 22.064 . 2 296 40 40 VAL N N 118.888 . 1 297 41 41 GLU H H 8.308 . 1 298 41 41 GLU HB2 H 2.047 . 2 299 41 41 GLU HB3 H 1.855 . 2 300 41 41 GLU HG2 H 2.084 . 2 301 41 41 GLU HG3 H 2.435 . 2 302 41 41 GLU C C 178.153 . 1 303 41 41 GLU CA C 59.960 . 1 304 41 41 GLU CB C 29.820 . 1 305 41 41 GLU CG C 36.507 . 1 306 41 41 GLU N N 122.813 . 1 307 42 42 ARG H H 7.177 . 1 308 42 42 ARG HA H 3.808 . 1 309 42 42 ARG HB2 H 1.880 . 2 310 42 42 ARG HG2 H 1.655 . 2 311 42 42 ARG HD2 H 3.176 . 2 312 42 42 ARG C C 176.068 . 1 313 42 42 ARG CA C 58.253 . 1 314 42 42 ARG CB C 30.080 . 1 315 42 42 ARG CG C 28.252 . 1 316 42 42 ARG CD C 43.342 . 1 317 42 42 ARG N N 114.381 . 1 318 43 43 GLU H H 7.207 . 1 319 43 43 GLU HA H 4.137 . 1 320 43 43 GLU HG2 H 2.464 . 2 321 43 43 GLU HG3 H 2.193 . 2 322 43 43 GLU C C 176.864 . 1 323 43 43 GLU CA C 56.521 . 1 324 43 43 GLU CB C 29.820 . 1 325 43 43 GLU CG C 36.368 . 1 326 43 43 GLU N N 115.507 . 1 327 44 44 GLN H H 7.519 . 1 328 44 44 GLN HA H 4.463 . 1 329 44 44 GLN HB2 H 0.853 . 2 330 44 44 GLN HB3 H 1.676 . 2 331 44 44 GLN HG2 H 2.517 . 2 332 44 44 GLN HG3 H 2.067 . 2 333 44 44 GLN HE21 H 6.655 . 2 334 44 44 GLN HE22 H 6.719 . 2 335 44 44 GLN CA C 51.820 . 1 336 44 44 GLN CB C 25.320 . 1 337 44 44 GLN N N 116.961 . 1 338 44 44 GLN NE2 N 112.436 . 1 339 45 45 PRO HA H 4.382 . 1 340 45 45 PRO HB2 H 1.556 . 2 341 45 45 PRO HB3 H 2.507 . 2 342 45 45 PRO HG2 H 2.123 . 2 343 45 45 PRO HG3 H 1.922 . 2 344 45 45 PRO HD2 H 3.876 . 2 345 45 45 PRO HD3 H 3.289 . 2 346 45 45 PRO C C 178.441 . 1 347 45 45 PRO CA C 62.922 . 1 348 45 45 PRO CB C 32.332 . 1 349 45 45 PRO CG C 28.060 . 1 350 45 45 PRO CD C 49.821 . 1 351 46 46 GLU H H 9.170 . 1 352 46 46 GLU HA H 3.577 . 1 353 46 46 GLU HB2 H 2.168 . 2 354 46 46 GLU HG2 H 2.347 . 2 355 46 46 GLU C C 178.117 . 1 356 46 46 GLU CA C 61.084 . 1 357 46 46 GLU CB C 32.330 . 1 358 46 46 GLU CG C 36.228 . 1 359 46 46 GLU N N 123.982 . 1 360 47 47 HIS H H 8.609 . 1 361 47 47 HIS HA H 4.656 . 1 362 47 47 HIS HB2 H 3.363 . 2 363 47 47 HIS HB3 H 3.038 . 2 364 47 47 HIS HD2 H 6.909 . 3 365 47 47 HIS C C 175.771 . 1 366 47 47 HIS CA C 58.040 . 1 367 47 47 HIS CB C 29.442 . 1 368 47 47 HIS CD2 C 117.750 . 1 369 47 47 HIS N N 113.642 . 1 370 48 48 LEU H H 7.876 . 1 371 48 48 LEU HA H 4.910 . 1 372 48 48 LEU HB2 H 2.024 . 2 373 48 48 LEU HG H 1.312 . 1 374 48 48 LEU HD1 H 0.722 . 2 375 48 48 LEU C C 176.825 . 1 376 48 48 LEU CA C 53.950 . 1 377 48 48 LEU CB C 43.674 . 1 378 48 48 LEU CG C 26.279 . 1 379 48 48 LEU CD1 C 22.761 . 1 380 48 48 LEU N N 119.568 . 1 381 49 49 ARG H H 7.486 . 1 382 49 49 ARG HA H 3.978 . 1 383 49 49 ARG C C 177.749 . 1 384 49 49 ARG CA C 61.391 . 1 385 49 49 ARG CB C 29.340 . 1 386 49 49 ARG N N 122.727 . 1 387 50 50 SER H H 8.844 . 1 388 50 50 SER HA H 4.223 . 1 389 50 50 SER HB2 H 4.087 . 2 390 50 50 SER HB3 H 4.055 . 2 391 50 50 SER C C 176.644 . 1 392 50 50 SER CA C 61.710 . 1 393 50 50 SER CB C 61.710 . 1 394 50 50 SER N N 116.018 . 1 395 51 51 TRP H H 7.967 . 1 396 51 51 TRP HA H 4.594 . 1 397 51 51 TRP HB2 H 3.426 . 2 398 51 51 TRP HB3 H 3.365 . 2 399 51 51 TRP HD1 H 7.080 . 1 400 51 51 TRP HE1 H 10.345 . 2 401 51 51 TRP HE3 H 6.614 . 3 402 51 51 TRP HZ2 H 7.321 . 3 403 51 51 TRP HZ3 H 7.674 . 3 404 51 51 TRP HH2 H 7.225 . 1 405 51 51 TRP C C 176.470 . 1 406 51 51 TRP CA C 60.009 . 1 407 51 51 TRP CB C 29.090 . 1 408 51 51 TRP CD1 C 125.845 . 3 409 51 51 TRP CE3 C 117.860 . 3 410 51 51 TRP CZ2 C 113.386 . 3 411 51 51 TRP CZ3 C 121.567 . 3 412 51 51 TRP CH2 C 122.596 . 1 413 51 51 TRP N N 124.827 . 1 414 51 51 TRP NE1 N 127.073 . 1 415 52 52 PHE H H 8.663 . 1 416 52 52 PHE HA H 4.727 . 1 417 52 52 PHE HB2 H 3.641 . 2 418 52 52 PHE HB3 H 3.098 . 2 419 52 52 PHE HD1 H 7.254 . 3 420 52 52 PHE HE1 H 7.086 . 3 421 52 52 PHE CA C 62.650 . 1 422 52 52 PHE CB C 38.000 . 1 423 52 52 PHE CD1 C 131.464 . 3 424 52 52 PHE CE1 C 128.925 . 3 425 52 52 PHE N N 118.180 . 1 426 53 53 ARG H H 8.143 . 1 427 53 53 ARG HA H 3.671 . 1 428 53 53 ARG HB2 H 1.860 . 2 429 53 53 ARG HG2 H 1.622 . 2 430 53 53 ARG HD2 H 3.412 . 2 431 53 53 ARG HD3 H 3.189 . 2 432 53 53 ARG C C 177.771 . 1 433 53 53 ARG CA C 60.448 . 1 434 53 53 ARG CB C 30.310 . 1 435 53 53 ARG CG C 28.130 . 1 436 53 53 ARG CD C 43.474 . 1 437 53 53 ARG N N 117.808 . 1 438 54 54 GLU H H 8.044 . 1 439 54 54 GLU HA H 3.828 . 1 440 54 54 GLU HB2 H 1.966 . 2 441 54 54 GLU HG2 H 2.089 . 2 442 54 54 GLU HG3 H 2.295 . 2 443 54 54 GLU C C 177.667 . 1 444 54 54 GLU CA C 59.539 . 1 445 54 54 GLU CB C 29.850 . 1 446 54 54 GLU N N 118.128 . 1 447 55 55 ARG H H 8.285 . 1 448 55 55 ARG HA H 3.536 . 1 449 55 55 ARG HB2 H 1.707 . 2 450 55 55 ARG HG2 H 0.650 . 2 451 55 55 ARG HD2 H 2.712 . 2 452 55 55 ARG CA C 55.057 . 1 453 55 55 ARG CB C 26.060 . 1 454 55 55 ARG CG C 22.281 . 1 455 55 55 ARG CD C 41.450 . 1 456 55 55 ARG N N 117.302 . 1 457 56 56 LEU H H 8.737 . 1 458 56 56 LEU HA H 3.761 . 1 459 56 56 LEU HB2 H 1.813 . 2 460 56 56 LEU HG H 0.861 . 1 461 56 56 LEU HD1 H 0.741 . 4 462 56 56 LEU HD2 H 0.862 . 4 463 56 56 LEU C C 178.155 . 1 464 56 56 LEU CA C 58.440 . 1 465 56 56 LEU CB C 41.040 . 1 466 56 56 LEU CG C 26.854 . 1 467 56 56 LEU CD1 C 26.681 . 2 468 56 56 LEU CD2 C 23.324 . 2 469 56 56 LEU N N 122.389 . 1 470 57 57 ILE H H 7.676 . 1 471 57 57 ILE HA H 3.487 . 1 472 57 57 ILE HB H 1.863 . 1 473 57 57 ILE HG12 H 1.166 . 1 474 57 57 ILE HG2 H 0.857 . 4 475 57 57 ILE HD1 H 0.547 . 1 476 57 57 ILE C C 177.491 . 1 477 57 57 ILE CA C 65.460 . 1 478 57 57 ILE CB C 37.668 . 1 479 57 57 ILE CG1 C 29.185 . 2 480 57 57 ILE CG2 C 16.961 . 2 481 57 57 ILE CD1 C 12.963 . 1 482 57 57 ILE N N 118.032 . 1 483 58 58 ALA H H 7.306 . 1 484 58 58 ALA HA H 3.893 . 1 485 58 58 ALA HB H 1.158 . 1 486 58 58 ALA C C 180.810 . 1 487 58 58 ALA CA C 55.415 . 1 488 58 58 ALA CB C 17.528 . 1 489 58 58 ALA N N 120.925 . 1 490 59 59 HIS H H 8.828 . 1 491 59 59 HIS HA H 4.378 . 1 492 59 59 HIS HB2 H 2.764 . 2 493 59 59 HIS HB3 H 2.873 . 2 494 59 59 HIS HD2 H 6.515 . 3 495 59 59 HIS C C 179.366 . 1 496 59 59 HIS CA C 60.130 . 1 497 59 59 HIS CB C 31.478 . 1 498 59 59 HIS CD2 C 119.274 . 1 499 59 59 HIS N N 117.529 . 1 500 60 60 ARG H H 8.868 . 1 501 60 60 ARG HA H 4.091 . 1 502 60 60 ARG CA C 60.280 . 1 503 60 60 ARG CB C 31.030 . 1 504 60 60 ARG N N 122.143 . 1 505 61 61 LEU H H 8.130 . 1 506 61 61 LEU HA H 4.064 . 1 507 61 61 LEU HB2 H 1.820 . 2 508 61 61 LEU HG H 1.514 . 1 509 61 61 LEU HD1 H 0.820 . 2 510 61 61 LEU CA C 57.380 . 1 511 61 61 LEU CB C 41.620 . 1 512 61 61 LEU CG C 25.055 . 1 513 61 61 LEU CD1 C 22.687 . 1 514 61 61 LEU N N 119.360 . 1 515 62 62 ALA H H 7.881 . 1 516 62 62 ALA HA H 4.187 . 1 517 62 62 ALA HB H 1.541 . 1 518 62 62 ALA C C 179.186 . 1 519 62 62 ALA CA C 54.238 . 1 520 62 62 ALA CB C 18.349 . 1 521 62 62 ALA N N 120.457 . 1 522 63 63 SER H H 7.913 . 1 523 63 63 SER HA H 4.251 . 1 524 63 63 SER HB2 H 3.970 . 2 525 63 63 SER C C 175.319 . 1 526 63 63 SER CA C 60.537 . 1 527 63 63 SER CB C 63.390 . 1 528 63 63 SER N N 112.387 . 1 529 64 64 VAL H H 7.537 . 1 530 64 64 VAL HA H 3.911 . 1 531 64 64 VAL HB H 2.198 . 1 532 64 64 VAL HG1 H 1.013 . 2 533 64 64 VAL HG2 H 0.936 . 2 534 64 64 VAL C C 176.303 . 1 535 64 64 VAL CA C 63.920 . 1 536 64 64 VAL CB C 31.913 . 1 537 64 64 VAL CG1 C 20.772 . 1 538 64 64 VAL CG2 C 20.922 . 1 539 64 64 VAL N N 119.287 . 1 540 65 65 ASN H H 8.035 . 1 541 65 65 ASN HA H 4.692 . 1 542 65 65 ASN HB2 H 2.867 . 2 543 65 65 ASN HB3 H 2.748 . 2 544 65 65 ASN HD21 H 7.624 . 2 545 65 65 ASN HD22 H 6.945 . 2 546 65 65 ASN C C 175.694 . 1 547 65 65 ASN CA C 54.020 . 1 548 65 65 ASN CB C 38.648 . 1 549 65 65 ASN N N 118.414 . 1 550 65 65 ASN ND2 N 111.499 . 1 551 66 66 LEU H H 7.993 . 1 552 66 66 LEU HA H 4.348 . 1 553 66 66 LEU HB2 H 1.740 . 2 554 66 66 LEU HG H 1.680 . 1 555 66 66 LEU HD1 H 0.932 . 2 556 66 66 LEU HD2 H 0.932 . 2 557 66 66 LEU C C 177.357 . 1 558 66 66 LEU CA C 55.740 . 1 559 66 66 LEU CB C 42.180 . 1 560 66 66 LEU CG C 26.953 . 1 561 66 66 LEU CD1 C 25.000 . 1 562 66 66 LEU CD2 C 22.978 . 1 563 66 66 LEU N N 120.670 . 1 564 67 67 SER H H 8.090 . 1 565 67 67 SER HA H 4.371 . 1 566 67 67 SER HB2 H 3.918 . 2 567 67 67 SER C C 174.079 . 1 568 67 67 SER CA C 59.067 . 1 569 67 67 SER CB C 63.799 . 1 570 67 67 SER N N 114.495 . 1 571 68 68 ARG H H 8.000 . 1 572 68 68 ARG HA H 4.403 . 1 573 68 68 ARG HB2 H 1.936 . 2 574 68 68 ARG HB3 H 1.759 . 2 575 68 68 ARG HG2 H 1.636 . 2 576 68 68 ARG HD2 H 3.174 . 2 577 68 68 ARG C C 174.604 . 1 578 68 68 ARG CA C 55.730 . 1 579 68 68 ARG CB C 30.850 . 1 580 68 68 ARG CG C 27.118 . 1 581 68 68 ARG CD C 43.366 . 1 582 68 68 ARG N N 120.690 . 1 583 69 69 LEU H H 7.866 . 1 584 69 69 LEU HA H 4.293 . 1 585 69 69 LEU HB2 H 1.674 . 2 586 69 69 LEU HD1 H 0.911 . 2 587 69 69 LEU HD2 H 0.839 . 2 588 69 69 LEU CA C 52.970 . 1 589 69 69 LEU CB C 42.550 . 1 590 69 69 LEU N N 121.116 . 1 591 70 70 PRO HA H 4.343 . 1 592 70 70 PRO HB2 H 2.156 . 2 593 70 70 PRO HG2 H 1.951 . 2 594 70 70 PRO HG3 H 1.779 . 2 595 70 70 PRO HD2 H 3.554 . 2 596 70 70 PRO HD3 H 3.767 . 2 597 70 70 PRO C C 175.729 . 1 598 70 70 PRO CA C 64.430 . 1 599 70 70 PRO CB C 31.510 . 1 600 70 70 PRO CG C 27.232 . 1 601 70 70 PRO CD C 50.233 . 1 602 71 71 TYR H H 7.738 . 1 603 71 71 TYR HA H 4.544 . 1 604 71 71 TYR HB2 H 2.969 . 2 605 71 71 TYR HD1 H 7.040 . 3 606 71 71 TYR HE1 H 6.766 . 3 607 71 71 TYR C C 174.548 . 1 608 71 71 TYR CA C 56.995 . 1 609 71 71 TYR CB C 38.805 . 1 610 71 71 TYR CD1 C 133.052 . 3 611 71 71 TYR CE1 C 137.420 . 3 612 71 71 TYR N N 117.600 . 1 613 72 72 GLU H H 7.969 . 1 614 72 72 GLU HA H 4.550 . 1 615 72 72 GLU HB2 H 1.959 . 2 616 72 72 GLU HB3 H 1.864 . 2 617 72 72 GLU HG2 H 2.180 . 2 618 72 72 GLU CA C 53.630 . 1 619 72 72 GLU CB C 30.480 . 1 620 72 72 GLU N N 123.676 . 1 621 73 73 PRO HA H 4.340 . 1 622 73 73 PRO HB2 H 2.216 . 2 623 73 73 PRO HG2 H 1.944 . 2 624 73 73 PRO HG3 H 1.963 . 2 625 73 73 PRO HD2 H 3.644 . 2 626 73 73 PRO HD3 H 3.596 . 2 627 73 73 PRO C C 176.111 . 1 628 73 73 PRO CA C 63.008 . 1 629 73 73 PRO CB C 31.900 . 1 630 73 73 PRO CG C 27.264 . 1 631 73 73 PRO CD C 50.375 . 1 632 74 74 LYS H H 8.335 . 1 633 74 74 LYS HA H 4.335 . 1 634 74 74 LYS HB2 H 1.835 . 2 635 74 74 LYS HB3 H 1.728 . 2 636 74 74 LYS HG2 H 0.910 . 2 637 74 74 LYS HG3 H 0.861 . 2 638 74 74 LYS HD2 H 1.671 . 2 639 74 74 LYS HD3 H 1.429 . 2 640 74 74 LYS HE2 H 2.975 . 2 641 74 74 LYS C C 175.946 . 1 642 74 74 LYS CA C 55.820 . 1 643 74 74 LYS CB C 45.739 . 1 644 74 74 LYS CG C 24.652 . 1 645 74 74 LYS CD C 32.584 . 1 646 74 74 LYS CE C 42.096 . 1 647 74 74 LYS N N 120.626 . 1 648 75 75 LEU H H 8.246 . 1 649 75 75 LEU HA H 4.342 . 1 650 75 75 LEU HB2 H 1.614 . 2 651 75 75 LEU HD1 H 0.902 . 2 652 75 75 LEU HD2 H 0.902 . 2 653 75 75 LEU C C 175.692 . 1 654 75 75 LEU CA C 55.188 . 1 655 75 75 LEU CB C 42.578 . 1 656 75 75 LEU CG C 27.020 . 1 657 75 75 LEU CD1 C 23.321 . 1 658 75 75 LEU CD2 C 24.884 . 1 659 75 75 LEU N N 123.085 . 1 660 76 76 LYS H H 7.649 . 1 661 76 76 LYS HA H 4.133 . 1 662 76 76 LYS HB2 H 1.805 . 2 663 76 76 LYS HG2 H 1.366 . 2 664 76 76 LYS HD2 H 1.701 . 2 665 76 76 LYS HE2 H 2.969 . 2 666 76 76 LYS CA C 57.290 . 1 667 76 76 LYS CB C 34.110 . 1 668 76 76 LYS N N 124.764 . 1 stop_ save_