data_25886 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of acyl carrier protein LipD from Actinoplanes friuliensis ; _BMRB_accession_number 25886 _BMRB_flat_file_name bmr25886.str _Entry_type original _Submission_date 2015-11-10 _Accession_date 2015-11-10 _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 Paul Subrata . . 2 Ishida Hiroaki . . 3 Liu Zhihong . . 4 Nguyen Leonard T. . 5 Vogel Hans J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 451 "13C chemical shifts" 375 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-10-11 update BMRB 'update entry citation' 2016-11-14 original author 'original release' stop_ _Original_release_date 2016-11-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and dynamic characterization of a freestanding acyl carrier protein involved in the biosynthesis of cyclic lipopeptide antibiotics ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28187530 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Paul Subrata . . 2 Ishida Hiroaki . . 3 Nguyen Leonard T. . 4 Liu Zhihong . . 5 Vogel Hans J. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_name_full 'Protein science : a publication of the Protein Society' _Journal_volume 26 _Journal_issue 5 _Journal_ISSN 1469-896X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 946 _Page_last 959 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'acyl carrier protein LipD' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 entity _Molecular_mass 9504.713 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; GHMSDLSTAPTLDSLRVWLV DCVAGHLGLDAATIATDLPL TSYGLDSVYALSIAAELEDH LDVSLDPTLIWDHPTIDALS TALVAELRSA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 HIS 3 3 MET 4 4 SER 5 5 ASP 6 6 LEU 7 7 SER 8 8 THR 9 9 ALA 10 10 PRO 11 11 THR 12 12 LEU 13 13 ASP 14 14 SER 15 15 LEU 16 16 ARG 17 17 VAL 18 18 TRP 19 19 LEU 20 20 VAL 21 21 ASP 22 22 CYS 23 23 VAL 24 24 ALA 25 25 GLY 26 26 HIS 27 27 LEU 28 28 GLY 29 29 LEU 30 30 ASP 31 31 ALA 32 32 ALA 33 33 THR 34 34 ILE 35 35 ALA 36 36 THR 37 37 ASP 38 38 LEU 39 39 PRO 40 40 LEU 41 41 THR 42 42 SER 43 43 TYR 44 44 GLY 45 45 LEU 46 46 ASP 47 47 SER 48 48 VAL 49 49 TYR 50 50 ALA 51 51 LEU 52 52 SER 53 53 ILE 54 54 ALA 55 55 ALA 56 56 GLU 57 57 LEU 58 58 GLU 59 59 ASP 60 60 HIS 61 61 LEU 62 62 ASP 63 63 VAL 64 64 SER 65 65 LEU 66 66 ASP 67 67 PRO 68 68 THR 69 69 LEU 70 70 ILE 71 71 TRP 72 72 ASP 73 73 HIS 74 74 PRO 75 75 THR 76 76 ILE 77 77 ASP 78 78 ALA 79 79 LEU 80 80 SER 81 81 THR 82 82 ALA 83 83 LEU 84 84 VAL 85 85 ALA 86 86 GLU 87 87 LEU 88 88 ARG 89 89 SER 90 90 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'high GC gram+' 196914 Bacteria . Actinoplanes friuliensis 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 $entity 'recombinant technology' . Escherichia coli BL21(DE3) pET15MHL 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 0.5 mM [U-15N] D2O 10 % [U-2H] H2O 90 % 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' DSS 0.5 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-13C; U-15N]' 'potassium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' D2O 10 % [U-2H] H2O 90 % 'natural abundance' DSS 0.5 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' DTT 10 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' DSS 0.5 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' DTT 10 mM 'natural abundance' DSS 0.5 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.5 mM [U-15N] D2O 10 % [U-2H] H2O 90 % 'natural abundance' 'potassium chloride' 130 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' DTT 10 mM 'natural abundance' DSS 0.5 mM 'natural abundance' PMSF 0.03 % 'natural abundance' 'Pf1 phage' 15 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.19 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_2D_1H-1H_TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_4 save_ save_2D_DQF-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_4 save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_4 save_ save_IPAP-1H-15N-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP-1H-15N-HSQC _Sample_label $sample_5 save_ save_2D_1H-13C_HSQC_aromatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_3 save_ save_IPAP-1H-15N-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name IPAP-1H-15N-HSQC _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' 100 . mM pH 6.0 . pH pressure 1 . atm temperature 297 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.0 . pH pressure 1 . atm temperature 297 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.4 . pH pressure 1 . atm temperature 297 . K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.4 . pH pressure 1 . atm temperature 297 . K stop_ save_ save_sample_conditions_5 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 130 . mM pH* 6.0 . pH pressure 1 . atm temperature 297 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D HN(CA)CO' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D C(CO)NH' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_4 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 3 3 MET HA H 4.433 . . 2 3 3 MET HB2 H 1.984 . . 3 3 3 MET HB3 H 1.365 . . 4 3 3 MET C C 176.329 . . 5 3 3 MET CA C 55.845 . . 6 3 3 MET CB C 32.364 . . 7 4 4 SER H H 8.371 . . 8 4 4 SER HA H 4.405 . . 9 4 4 SER HB2 H 3.891 . . 10 4 4 SER HB3 H 3.891 . . 11 4 4 SER C C 174.319 . . 12 4 4 SER CA C 58.848 . . 13 4 4 SER CB C 63.741 . . 14 4 4 SER N N 116.189 . . 15 5 5 ASP H H 8.350 . . 16 5 5 ASP HA H 4.631 . . 17 5 5 ASP HB2 H 2.714 . . 18 5 5 ASP HB3 H 2.597 . . 19 5 5 ASP C C 176.127 . . 20 5 5 ASP CA C 54.410 . . 21 5 5 ASP CB C 41.073 . . 22 5 5 ASP N N 121.631 . . 23 6 6 LEU H H 8.136 . . 24 6 6 LEU HA H 4.325 . . 25 6 6 LEU HB2 H 1.362 . . 26 6 6 LEU HB3 H 1.503 . . 27 6 6 LEU HG H 1.625 . . 28 6 6 LEU HD1 H 0.807 . . 29 6 6 LEU HD2 H 0.630 . . 30 6 6 LEU C C 177.530 . . 31 6 6 LEU CA C 55.216 . . 32 6 6 LEU CB C 41.936 . . 33 6 6 LEU CG C 27.060 . . 34 6 6 LEU CD1 C 24.774 . . 35 6 6 LEU CD2 C 23.915 . . 36 6 6 LEU N N 122.230 . . 37 7 7 SER H H 8.407 . . 38 7 7 SER HA H 4.394 . . 39 7 7 SER HB2 H 3.807 . . 40 7 7 SER HB3 H 3.950 . . 41 7 7 SER C C 174.615 . . 42 7 7 SER CA C 58.950 . . 43 7 7 SER CB C 63.710 . . 44 7 7 SER N N 117.472 . . 45 8 8 THR H H 7.920 . . 46 8 8 THR HA H 4.566 . . 47 8 8 THR HB H 4.267 . . 48 8 8 THR HG1 H 1.123 . . 49 8 8 THR HG2 H 1.224 . . 50 8 8 THR C C 173.995 . . 51 8 8 THR CA C 61.772 . . 52 8 8 THR CB C 69.595 . . 53 8 8 THR CG2 C 22.500 . . 54 8 8 THR N N 113.875 . . 55 9 9 ALA H H 8.177 . . 56 9 9 ALA HA H 4.537 . . 57 9 9 ALA HB H 1.310 . . 58 9 9 ALA C C 174.855 . . 59 9 9 ALA CA C 50.848 . . 60 9 9 ALA CB C 18.062 . . 61 9 9 ALA N N 126.484 . . 62 10 10 PRO HA H 4.538 . . 63 10 10 PRO HB2 H 2.146 . . 64 10 10 PRO HB3 H 1.854 . . 65 10 10 PRO HG2 H 1.857 . . 66 10 10 PRO HG3 H 2.082 . . 67 10 10 PRO HD2 H 3.475 . . 68 10 10 PRO HD3 H 3.696 . . 69 10 10 PRO C C 176.362 . . 70 10 10 PRO CA C 62.879 . . 71 10 10 PRO CB C 31.840 . . 72 10 10 PRO CD C 50.139 . . 73 11 11 THR H H 7.945 . . 74 11 11 THR HA H 4.399 . . 75 11 11 THR HB H 4.604 . . 76 11 11 THR HG2 H 1.293 . . 77 11 11 THR C C 175.097 . . 78 11 11 THR CA C 60.273 . . 79 11 11 THR CB C 71.369 . . 80 11 11 THR CG2 C 22.213 . . 81 11 11 THR N N 110.399 . . 82 12 12 LEU H H 8.802 . . 83 12 12 LEU HA H 3.922 . . 84 12 12 LEU HB2 H 1.769 . . 85 12 12 LEU HB3 H 1.652 . . 86 12 12 LEU HG H 1.546 . . 87 12 12 LEU HD1 H 0.929 . . 88 12 12 LEU HD2 H 1.014 . . 89 12 12 LEU C C 178.399 . . 90 12 12 LEU CA C 58.947 . . 91 12 12 LEU CB C 42.006 . . 92 12 12 LEU CG C 27.460 . . 93 12 12 LEU CD1 C 25.270 . . 94 12 12 LEU CD2 C 23.644 . . 95 12 12 LEU N N 122.488 . . 96 13 13 ASP H H 8.316 . . 97 13 13 ASP HA H 4.406 . . 98 13 13 ASP HB2 H 2.672 . . 99 13 13 ASP HB3 H 2.592 . . 100 13 13 ASP C C 178.443 . . 101 13 13 ASP CA C 57.507 . . 102 13 13 ASP CB C 40.704 . . 103 13 13 ASP N N 115.249 . . 104 14 14 SER H H 7.997 . . 105 14 14 SER HA H 4.327 . . 106 14 14 SER HB2 H 4.037 . . 107 14 14 SER HB3 H 3.932 . . 108 14 14 SER C C 177.578 . . 109 14 14 SER CA C 61.326 . . 110 14 14 SER CB C 62.795 . . 111 14 14 SER N N 115.362 . . 112 15 15 LEU H H 8.351 . . 113 15 15 LEU HA H 4.354 . . 114 15 15 LEU HB2 H 1.692 . . 115 15 15 LEU HB3 H 1.924 . . 116 15 15 LEU HG H 1.740 . . 117 15 15 LEU HD1 H 0.947 . . 118 15 15 LEU HD2 H 1.029 . . 119 15 15 LEU C C 178.061 . . 120 15 15 LEU CA C 57.951 . . 121 15 15 LEU CB C 42.171 . . 122 15 15 LEU CG C 27.406 . . 123 15 15 LEU CD1 C 25.621 . . 124 15 15 LEU CD2 C 23.883 . . 125 15 15 LEU N N 125.243 . . 126 16 16 ARG H H 8.492 . . 127 16 16 ARG HA H 3.894 . . 128 16 16 ARG HB2 H 2.003 . . 129 16 16 ARG HB3 H 2.003 . . 130 16 16 ARG HG2 H 1.581 . . 131 16 16 ARG HG3 H 1.839 . . 132 16 16 ARG HD2 H 3.296 . . 133 16 16 ARG HD3 H 3.296 . . 134 16 16 ARG C C 177.873 . . 135 16 16 ARG CA C 61.062 . . 136 16 16 ARG CB C 30.629 . . 137 16 16 ARG CG C 28.812 . . 138 16 16 ARG CD C 44.280 . . 139 16 16 ARG N N 119.501 . . 140 17 17 VAL H H 7.669 . . 141 17 17 VAL HA H 3.625 . . 142 17 17 VAL HB H 2.126 . . 143 17 17 VAL HG1 H 1.130 . . 144 17 17 VAL HG2 H 0.979 . . 145 17 17 VAL C C 177.909 . . 146 17 17 VAL CA C 66.311 . . 147 17 17 VAL CB C 32.004 . . 148 17 17 VAL CG1 C 22.990 . . 149 17 17 VAL CG2 C 21.331 . . 150 17 17 VAL N N 116.369 . . 151 18 18 TRP H H 7.897 . . 152 18 18 TRP HA H 4.105 . . 153 18 18 TRP HB2 H 3.383 . . 154 18 18 TRP HB3 H 3.472 . . 155 18 18 TRP HD1 H 7.155 . . 156 18 18 TRP HE1 H 10.112 . . 157 18 18 TRP HE3 H 7.146 . . 158 18 18 TRP HZ2 H 7.214 . . 159 18 18 TRP HZ3 H 6.929 . . 160 18 18 TRP HH2 H 6.806 . . 161 18 18 TRP C C 179.322 . . 162 18 18 TRP CA C 62.090 . . 163 18 18 TRP CB C 29.281 . . 164 18 18 TRP CD1 C 127.415 . . 165 18 18 TRP CZ2 C 114.040 . . 166 18 18 TRP CZ3 C 122.900 . . 167 18 18 TRP CH2 C 121.429 . . 168 18 18 TRP N N 120.931 . . 169 18 18 TRP NE1 N 128.264 . . 170 19 19 LEU H H 9.081 . . 171 19 19 LEU HA H 3.792 . . 172 19 19 LEU HB2 H 1.396 . . 173 19 19 LEU HB3 H 2.214 . . 174 19 19 LEU HG H 2.005 . . 175 19 19 LEU HD1 H 0.933 . . 176 19 19 LEU HD2 H 0.955 . . 177 19 19 LEU C C 178.608 . . 178 19 19 LEU CA C 58.306 . . 179 19 19 LEU CB C 43.542 . . 180 19 19 LEU CG C 28.343 . . 181 19 19 LEU CD1 C 26.240 . . 182 19 19 LEU CD2 C 24.389 . . 183 19 19 LEU N N 119.716 . . 184 20 20 VAL H H 8.352 . . 185 20 20 VAL HA H 3.255 . . 186 20 20 VAL HB H 2.180 . . 187 20 20 VAL HG1 H 0.907 . . 188 20 20 VAL HG2 H 1.031 . . 189 20 20 VAL C C 177.019 . . 190 20 20 VAL CA C 67.717 . . 191 20 20 VAL CB C 31.267 . . 192 20 20 VAL CG1 C 22.481 . . 193 20 20 VAL CG2 C 24.390 . . 194 20 20 VAL N N 120.030 . . 195 21 21 ASP H H 7.483 . . 196 21 21 ASP HA H 4.194 . . 197 21 21 ASP HB2 H 2.541 . . 198 21 21 ASP HB3 H 2.398 . . 199 21 21 ASP C C 179.001 . . 200 21 21 ASP CA C 57.423 . . 201 21 21 ASP CB C 40.153 . . 202 21 21 ASP N N 118.576 . . 203 22 22 CYS H H 8.203 . . 204 22 22 CYS HA H 3.764 . . 205 22 22 CYS HB2 H 1.817 . . 206 22 22 CYS HB3 H 2.394 . . 207 22 22 CYS C C 178.089 . . 208 22 22 CYS CA C 61.882 . . 209 22 22 CYS CB C 26.883 . . 210 22 22 CYS N N 121.824 . . 211 23 23 VAL H H 8.716 . . 212 23 23 VAL HA H 3.355 . . 213 23 23 VAL HB H 2.057 . . 214 23 23 VAL HG1 H 0.978 . . 215 23 23 VAL HG2 H 0.795 . . 216 23 23 VAL C C 177.280 . . 217 23 23 VAL CA C 67.315 . . 218 23 23 VAL CB C 31.574 . . 219 23 23 VAL CG1 C 23.440 . . 220 23 23 VAL CG2 C 21.880 . . 221 23 23 VAL N N 120.075 . . 222 24 24 ALA H H 8.720 . . 223 24 24 ALA HA H 3.617 . . 224 24 24 ALA HB H 1.397 . . 225 24 24 ALA C C 180.241 . . 226 24 24 ALA CA C 56.165 . . 227 24 24 ALA CB C 17.269 . . 228 24 24 ALA N N 121.336 . . 229 25 25 GLY H H 7.999 . . 230 25 25 GLY HA2 H 3.849 . . 231 25 25 GLY HA3 H 3.849 . . 232 25 25 GLY C C 176.751 . . 233 25 25 GLY CA C 46.725 . . 234 25 25 GLY N N 103.304 . . 235 26 26 HIS H H 7.777 . . 236 26 26 HIS HA H 4.320 . . 237 26 26 HIS HB2 H 3.030 . . 238 26 26 HIS HB3 H 2.954 . . 239 26 26 HIS HD2 H 7.213 . . 240 26 26 HIS HE1 H 8.421 . . 241 26 26 HIS C C 176.194 . . 242 26 26 HIS CA C 59.195 . . 243 26 26 HIS CB C 29.148 . . 244 26 26 HIS CD2 C 119.996 . . 245 26 26 HIS CE1 C 137.559 . . 246 26 26 HIS N N 118.391 . . 247 27 27 LEU H H 7.955 . . 248 27 27 LEU HA H 4.050 . . 249 27 27 LEU HB2 H 1.367 . . 250 27 27 LEU HB3 H 1.493 . . 251 27 27 LEU HG H 1.526 . . 252 27 27 LEU HD1 H 0.614 . . 253 27 27 LEU HD2 H 0.466 . . 254 27 27 LEU C C 176.896 . . 255 27 27 LEU CA C 54.956 . . 256 27 27 LEU CB C 42.363 . . 257 27 27 LEU CG C 27.331 . . 258 27 27 LEU CD1 C 26.316 . . 259 27 27 LEU CD2 C 22.662 . . 260 27 27 LEU N N 115.175 . . 261 28 28 GLY H H 7.768 . . 262 28 28 GLY HA2 H 3.915 . . 263 28 28 GLY HA3 H 3.915 . . 264 28 28 GLY C C 174.510 . . 265 28 28 GLY CA C 46.760 . . 266 28 28 GLY N N 109.489 . . 267 29 29 LEU H H 7.883 . . 268 29 29 LEU HA H 4.595 . . 269 29 29 LEU HB2 H 1.168 . . 270 29 29 LEU HB3 H 1.353 . . 271 29 29 LEU HG H 1.397 . . 272 29 29 LEU HD1 H 0.834 . . 273 29 29 LEU HD2 H 0.746 . . 274 29 29 LEU C C 175.604 . . 275 29 29 LEU CA C 52.510 . . 276 29 29 LEU CB C 45.600 . . 277 29 29 LEU CG C 26.434 . . 278 29 29 LEU CD1 C 22.715 . . 279 29 29 LEU CD2 C 25.402 . . 280 29 29 LEU N N 118.747 . . 281 30 30 ASP H H 8.339 . . 282 30 30 ASP HA H 4.483 . . 283 30 30 ASP HB2 H 2.691 . . 284 30 30 ASP HB3 H 2.759 . . 285 30 30 ASP C C 178.020 . . 286 30 30 ASP CA C 53.754 . . 287 30 30 ASP CB C 41.508 . . 288 30 30 ASP N N 119.300 . . 289 31 31 ALA H H 9.073 . . 290 31 31 ALA HA H 3.628 . . 291 31 31 ALA HB H 1.347 . . 292 31 31 ALA C C 178.446 . . 293 31 31 ALA CA C 55.454 . . 294 31 31 ALA CB C 18.717 . . 295 31 31 ALA N N 131.513 . . 296 32 32 ALA H H 8.371 . . 297 32 32 ALA HA H 4.124 . . 298 32 32 ALA HB H 1.395 . . 299 32 32 ALA C C 178.812 . . 300 32 32 ALA CA C 53.841 . . 301 32 32 ALA CB C 18.597 . . 302 32 32 ALA N N 117.027 . . 303 33 33 THR H H 7.870 . . 304 33 33 THR HA H 4.314 . . 305 33 33 THR HB H 4.410 . . 306 33 33 THR HG2 H 1.246 . . 307 33 33 THR C C 174.256 . . 308 33 33 THR CA C 61.934 . . 309 33 33 THR CB C 69.812 . . 310 33 33 THR CG2 C 21.779 . . 311 33 33 THR N N 107.351 . . 312 34 34 ILE H H 7.006 . . 313 34 34 ILE HA H 3.641 . . 314 34 34 ILE HB H 1.822 . . 315 34 34 ILE HG12 H 0.718 . . 316 34 34 ILE HG13 H 1.159 . . 317 34 34 ILE HG2 H 0.449 . . 318 34 34 ILE HD1 H 0.287 . . 319 34 34 ILE C C 174.236 . . 320 34 34 ILE CA C 60.686 . . 321 34 34 ILE CB C 36.987 . . 322 34 34 ILE CG1 C 27.365 . . 323 34 34 ILE CG2 C 16.900 . . 324 34 34 ILE CD1 C 12.035 . . 325 34 34 ILE N N 122.110 . . 326 35 35 ALA H H 8.445 . . 327 35 35 ALA HA H 4.763 . . 328 35 35 ALA HB H 1.634 . . 329 35 35 ALA C C 179.475 . . 330 35 35 ALA CA C 50.806 . . 331 35 35 ALA CB C 20.294 . . 332 35 35 ALA N N 131.062 . . 333 36 36 THR H H 9.005 . . 334 36 36 THR HA H 4.124 . . 335 36 36 THR HB H 4.420 . . 336 36 36 THR HG2 H 1.133 . . 337 36 36 THR C C 173.072 . . 338 36 36 THR CA C 64.129 . . 339 36 36 THR CB C 67.363 . . 340 36 36 THR CG2 C 22.007 . . 341 36 36 THR N N 112.131 . . 342 37 37 ASP H H 8.599 . . 343 37 37 ASP HA H 4.752 . . 344 37 37 ASP HB2 H 2.600 . . 345 37 37 ASP HB3 H 3.028 . . 346 37 37 ASP C C 175.440 . . 347 37 37 ASP CA C 52.265 . . 348 37 37 ASP CB C 40.676 . . 349 37 37 ASP N N 116.976 . . 350 38 38 LEU H H 6.888 . . 351 38 38 LEU HA H 4.966 . . 352 38 38 LEU HB2 H 1.655 . . 353 38 38 LEU HB3 H 1.484 . . 354 38 38 LEU HG H 1.650 . . 355 38 38 LEU HD1 H 0.798 . . 356 38 38 LEU HD2 H 0.844 . . 357 38 38 LEU C C 174.342 . . 358 38 38 LEU CA C 51.765 . . 359 38 38 LEU CB C 43.470 . . 360 38 38 LEU CG C 26.821 . . 361 38 38 LEU CD1 C 23.571 . . 362 38 38 LEU CD2 C 23.571 . . 363 38 38 LEU N N 120.576 . . 364 39 39 PRO HA H 4.326 . . 365 39 39 PRO HB2 H 2.317 . . 366 39 39 PRO HB3 H 2.116 . . 367 39 39 PRO C C 179.463 . . 368 39 39 PRO CA C 62.686 . . 369 39 39 PRO CB C 32.013 . . 370 40 40 LEU H H 9.138 . . 371 40 40 LEU HA H 4.293 . . 372 40 40 LEU HB2 H 1.454 . . 373 40 40 LEU HB3 H 1.839 . . 374 40 40 LEU HG H 2.087 . . 375 40 40 LEU HD1 H 0.791 . . 376 40 40 LEU HD2 H 1.059 . . 377 40 40 LEU C C 179.437 . . 378 40 40 LEU CA C 57.933 . . 379 40 40 LEU CB C 42.555 . . 380 40 40 LEU CG C 27.461 . . 381 40 40 LEU CD1 C 25.316 . . 382 40 40 LEU CD2 C 23.873 . . 383 40 40 LEU N N 124.956 . . 384 41 41 THR H H 8.111 . . 385 41 41 THR HA H 4.291 . . 386 41 41 THR HB H 4.406 . . 387 41 41 THR HG2 H 1.467 . . 388 41 41 THR C C 178.361 . . 389 41 41 THR CA C 64.361 . . 390 41 41 THR CB C 68.141 . . 391 41 41 THR CG2 C 22.701 . . 392 41 41 THR N N 110.392 . . 393 42 42 SER H H 8.185 . . 394 42 42 SER HA H 4.271 . . 395 42 42 SER HB2 H 3.710 . . 396 42 42 SER HB3 H 3.675 . . 397 42 42 SER C C 174.329 . . 398 42 42 SER CA C 61.374 . . 399 42 42 SER CB C 62.709 . . 400 42 42 SER N N 119.740 . . 401 43 43 TYR H H 7.306 . . 402 43 43 TYR HA H 4.684 . . 403 43 43 TYR HB2 H 2.561 . . 404 43 43 TYR HB3 H 3.399 . . 405 43 43 TYR HD1 H 7.071 . . 406 43 43 TYR HE1 H 6.843 . . 407 43 43 TYR C C 175.130 . . 408 43 43 TYR CA C 57.491 . . 409 43 43 TYR CB C 39.154 . . 410 43 43 TYR CD1 C 132.413 . . 411 43 43 TYR CE1 C 118.501 . . 412 43 43 TYR N N 118.040 . . 413 44 44 GLY H H 7.581 . . 414 44 44 GLY HA2 H 3.789 . . 415 44 44 GLY HA3 H 4.399 . . 416 44 44 GLY C C 174.473 . . 417 44 44 GLY CA C 44.749 . . 418 44 44 GLY N N 104.367 . . 419 45 45 LEU H H 7.186 . . 420 45 45 LEU HA H 4.062 . . 421 45 45 LEU HB2 H 1.492 . . 422 45 45 LEU HB3 H 1.237 . . 423 45 45 LEU HG H 1.680 . . 424 45 45 LEU HD1 H 0.498 . . 425 45 45 LEU HD2 H 0.769 . . 426 45 45 LEU C C 174.242 . . 427 45 45 LEU CA C 56.991 . . 428 45 45 LEU CB C 42.355 . . 429 45 45 LEU CG C 27.069 . . 430 45 45 LEU CD1 C 25.586 . . 431 45 45 LEU CD2 C 23.791 . . 432 45 45 LEU N N 119.632 . . 433 46 46 ASP H H 7.639 . . 434 46 46 ASP HA H 4.948 . . 435 46 46 ASP HB2 H 2.827 . . 436 46 46 ASP HB3 H 3.217 . . 437 46 46 ASP C C 176.681 . . 438 46 46 ASP CA C 52.602 . . 439 46 46 ASP CB C 42.627 . . 440 46 46 ASP N N 125.972 . . 441 47 47 SER H H 8.689 . . 442 47 47 SER HA H 4.258 . . 443 47 47 SER HB2 H 3.921 . . 444 47 47 SER HB3 H 3.921 . . 445 47 47 SER C C 175.752 . . 446 47 47 SER CA C 62.092 . . 447 47 47 SER CB C 62.795 . . 448 47 47 SER N N 114.070 . . 449 48 48 VAL H H 7.601 . . 450 48 48 VAL HA H 3.718 . . 451 48 48 VAL HB H 2.130 . . 452 48 48 VAL HG1 H 0.984 . . 453 48 48 VAL HG2 H 0.834 . . 454 48 48 VAL C C 179.567 . . 455 48 48 VAL CA C 66.184 . . 456 48 48 VAL CB C 31.441 . . 457 48 48 VAL CG1 C 22.367 . . 458 48 48 VAL CG2 C 21.493 . . 459 48 48 VAL N N 122.568 . . 460 49 49 TYR H H 8.656 . . 461 49 49 TYR HA H 4.449 . . 462 49 49 TYR HB2 H 2.936 . . 463 49 49 TYR HB3 H 2.936 . . 464 49 49 TYR HD1 H 7.093 . . 465 49 49 TYR HE1 H 6.754 . . 466 49 49 TYR C C 178.575 . . 467 49 49 TYR CA C 60.553 . . 468 49 49 TYR CB C 38.878 . . 469 49 49 TYR CD1 C 132.413 . . 470 49 49 TYR CE1 C 118.501 . . 471 49 49 TYR N N 120.689 . . 472 50 50 ALA H H 8.610 . . 473 50 50 ALA HA H 3.755 . . 474 50 50 ALA HB H 1.420 . . 475 50 50 ALA C C 178.950 . . 476 50 50 ALA CA C 55.923 . . 477 50 50 ALA CB C 18.301 . . 478 50 50 ALA N N 120.368 . . 479 51 51 LEU H H 7.777 . . 480 51 51 LEU HA H 4.087 . . 481 51 51 LEU HB2 H 1.925 . . 482 51 51 LEU HB3 H 1.680 . . 483 51 51 LEU HG H 1.853 . . 484 51 51 LEU HD1 H 0.954 . . 485 51 51 LEU HD2 H 0.900 . . 486 51 51 LEU C C 179.836 . . 487 51 51 LEU CA C 57.982 . . 488 51 51 LEU CB C 41.649 . . 489 51 51 LEU CG C 27.421 . . 490 51 51 LEU CD1 C 25.055 . . 491 51 51 LEU CD2 C 23.823 . . 492 51 51 LEU N N 117.217 . . 493 52 52 SER H H 7.698 . . 494 52 52 SER HA H 4.322 . . 495 52 52 SER HB2 H 3.896 . . 496 52 52 SER HB3 H 3.896 . . 497 52 52 SER C C 177.047 . . 498 52 52 SER CA C 61.819 . . 499 52 52 SER CB C 62.775 . . 500 52 52 SER N N 116.010 . . 501 53 53 ILE H H 8.123 . . 502 53 53 ILE HA H 3.568 . . 503 53 53 ILE HB H 1.666 . . 504 53 53 ILE HG12 H 1.320 . . 505 53 53 ILE HG13 H 1.320 . . 506 53 53 ILE HG2 H 0.756 . . 507 53 53 ILE HD1 H 0.615 . . 508 53 53 ILE C C 177.401 . . 509 53 53 ILE CA C 64.772 . . 510 53 53 ILE CB C 37.757 . . 511 53 53 ILE CG1 C 29.316 . . 512 53 53 ILE CG2 C 16.799 . . 513 53 53 ILE CD1 C 13.915 . . 514 53 53 ILE N N 122.233 . . 515 54 54 ALA H H 8.237 . . 516 54 54 ALA HA H 3.903 . . 517 54 54 ALA HB H 1.473 . . 518 54 54 ALA C C 178.862 . . 519 54 54 ALA CA C 55.935 . . 520 54 54 ALA CB C 17.757 . . 521 54 54 ALA N N 121.615 . . 522 55 55 ALA H H 7.852 . . 523 55 55 ALA HA H 4.294 . . 524 55 55 ALA HB H 1.569 . . 525 55 55 ALA C C 180.737 . . 526 55 55 ALA CA C 54.997 . . 527 55 55 ALA CB C 18.034 . . 528 55 55 ALA N N 118.798 . . 529 56 56 GLU H H 7.884 . . 530 56 56 GLU HA H 4.307 . . 531 56 56 GLU HB2 H 2.289 . . 532 56 56 GLU HB3 H 2.368 . . 533 56 56 GLU HG2 H 2.510 . . 534 56 56 GLU HG3 H 2.635 . . 535 56 56 GLU C C 180.105 . . 536 56 56 GLU CA C 59.537 . . 537 56 56 GLU CB C 29.437 . . 538 56 56 GLU CG C 36.922 . . 539 56 56 GLU N N 119.441 . . 540 57 57 LEU H H 8.620 . . 541 57 57 LEU HA H 3.921 . . 542 57 57 LEU HB2 H 1.392 . . 543 57 57 LEU HB3 H 2.134 . . 544 57 57 LEU HG H 1.840 . . 545 57 57 LEU HD1 H 0.762 . . 546 57 57 LEU HD2 H 0.857 . . 547 57 57 LEU C C 178.628 . . 548 57 57 LEU CA C 58.266 . . 549 57 57 LEU CB C 42.326 . . 550 57 57 LEU CG C 27.328 . . 551 57 57 LEU CD1 C 25.297 . . 552 57 57 LEU CD2 C 23.421 . . 553 57 57 LEU N N 121.936 . . 554 58 58 GLU H H 8.481 . . 555 58 58 GLU HA H 4.021 . . 556 58 58 GLU HB2 H 2.199 . . 557 58 58 GLU HB3 H 2.345 . . 558 58 58 GLU HG2 H 2.333 . . 559 58 58 GLU HG3 H 2.740 . . 560 58 58 GLU C C 179.471 . . 561 58 58 GLU CA C 59.998 . . 562 58 58 GLU CB C 29.703 . . 563 58 58 GLU CG C 36.817 . . 564 58 58 GLU N N 119.453 . . 565 59 59 ASP H H 7.768 . . 566 59 59 ASP HA H 4.475 . . 567 59 59 ASP HB2 H 2.869 . . 568 59 59 ASP HB3 H 2.798 . . 569 59 59 ASP C C 177.832 . . 570 59 59 ASP CA C 56.730 . . 571 59 59 ASP CB C 41.579 . . 572 59 59 ASP N N 117.533 . . 573 60 60 HIS H H 8.276 . . 574 60 60 HIS HA H 4.407 . . 575 60 60 HIS HB2 H 2.831 . . 576 60 60 HIS HB3 H 3.155 . . 577 60 60 HIS HD2 H 7.282 . . 578 60 60 HIS HE1 H 8.374 . . 579 60 60 HIS C C 175.797 . . 580 60 60 HIS CA C 58.155 . . 581 60 60 HIS CB C 29.910 . . 582 60 60 HIS CD2 C 119.996 . . 583 60 60 HIS CE1 C 137.559 . . 584 60 60 HIS N N 116.220 . . 585 61 61 LEU H H 8.210 . . 586 61 61 LEU HA H 4.182 . . 587 61 61 LEU HB2 H 1.707 . . 588 61 61 LEU HB3 H 1.521 . . 589 61 61 LEU HG H 1.738 . . 590 61 61 LEU HD1 H 0.753 . . 591 61 61 LEU HD2 H 0.620 . . 592 61 61 LEU C C 175.794 . . 593 61 61 LEU CA C 54.363 . . 594 61 61 LEU CB C 43.226 . . 595 61 61 LEU CG C 27.375 . . 596 61 61 LEU CD1 C 26.463 . . 597 61 61 LEU CD2 C 23.276 . . 598 61 61 LEU N N 115.186 . . 599 62 62 ASP H H 8.019 . . 600 62 62 ASP HA H 4.429 . . 601 62 62 ASP HB2 H 2.414 . . 602 62 62 ASP HB3 H 3.104 . . 603 62 62 ASP C C 174.610 . . 604 62 62 ASP CA C 54.914 . . 605 62 62 ASP CB C 39.379 . . 606 62 62 ASP N N 119.028 . . 607 63 63 VAL H H 7.394 . . 608 63 63 VAL HA H 4.526 . . 609 63 63 VAL HB H 1.993 . . 610 63 63 VAL HG1 H 0.762 . . 611 63 63 VAL HG2 H 0.674 . . 612 63 63 VAL C C 174.227 . . 613 63 63 VAL CA C 59.196 . . 614 63 63 VAL CB C 35.518 . . 615 63 63 VAL CG1 C 21.736 . . 616 63 63 VAL CG2 C 19.580 . . 617 63 63 VAL N N 110.967 . . 618 64 64 SER H H 8.214 . . 619 64 64 SER HA H 4.648 . . 620 64 64 SER HB2 H 3.687 . . 621 64 64 SER HB3 H 3.779 . . 622 64 64 SER C C 174.091 . . 623 64 64 SER CA C 57.416 . . 624 64 64 SER CB C 63.835 . . 625 64 64 SER N N 116.252 . . 626 65 65 LEU H H 9.101 . . 627 65 65 LEU HA H 4.548 . . 628 65 65 LEU HB2 H 1.545 . . 629 65 65 LEU HB3 H 1.441 . . 630 65 65 LEU HG H 1.550 . . 631 65 65 LEU HD1 H 0.778 . . 632 65 65 LEU HD2 H 0.744 . . 633 65 65 LEU C C 175.819 . . 634 65 65 LEU CA C 53.530 . . 635 65 65 LEU CB C 44.310 . . 636 65 65 LEU CG C 26.880 . . 637 65 65 LEU CD1 C 25.982 . . 638 65 65 LEU CD2 C 24.496 . . 639 65 65 LEU N N 125.917 . . 640 66 66 ASP H H 8.514 . . 641 66 66 ASP HA H 4.812 . . 642 66 66 ASP HB2 H 2.769 . . 643 66 66 ASP HB3 H 2.684 . . 644 66 66 ASP C C 175.761 . . 645 66 66 ASP CA C 51.788 . . 646 66 66 ASP CB C 42.170 . . 647 66 66 ASP N N 124.439 . . 648 67 67 PRO HA H 4.215 . . 649 67 67 PRO HB2 H 2.019 . . 650 67 67 PRO HB3 H 2.244 . . 651 67 67 PRO HG2 H 2.017 . . 652 67 67 PRO HG3 H 2.085 . . 653 67 67 PRO HD2 H 3.953 . . 654 67 67 PRO HD3 H 4.000 . . 655 67 67 PRO C C 177.725 . . 656 67 67 PRO CA C 64.891 . . 657 67 67 PRO CB C 32.124 . . 658 67 67 PRO CG C 27.707 . . 659 67 67 PRO CD C 51.437 . . 660 68 68 THR H H 8.459 . . 661 68 68 THR HA H 4.340 . . 662 68 68 THR HB H 4.276 . . 663 68 68 THR HG2 H 1.299 . . 664 68 68 THR C C 175.675 . . 665 68 68 THR CA C 64.362 . . 666 68 68 THR CB C 69.016 . . 667 68 68 THR CG2 C 22.003 . . 668 68 68 THR N N 110.689 . . 669 69 69 LEU H H 7.808 . . 670 69 69 LEU HA H 4.211 . . 671 69 69 LEU HB2 H 1.847 . . 672 69 69 LEU HB3 H 1.997 . . 673 69 69 LEU HG H 1.630 . . 674 69 69 LEU HD1 H 0.958 . . 675 69 69 LEU HD2 H 0.854 . . 676 69 69 LEU C C 178.891 . . 677 69 69 LEU CA C 58.293 . . 678 69 69 LEU CB C 42.727 . . 679 69 69 LEU CG C 27.510 . . 680 69 69 LEU CD1 C 25.092 . . 681 69 69 LEU CD2 C 23.873 . . 682 69 69 LEU N N 122.728 . . 683 70 70 ILE H H 7.651 . . 684 70 70 ILE HA H 3.728 . . 685 70 70 ILE HB H 1.548 . . 686 70 70 ILE HG12 H 0.964 . . 687 70 70 ILE HG13 H 1.399 . . 688 70 70 ILE HG2 H 0.428 . . 689 70 70 ILE HD1 H 0.702 . . 690 70 70 ILE C C 175.998 . . 691 70 70 ILE CA C 63.215 . . 692 70 70 ILE CB C 37.580 . . 693 70 70 ILE CG1 C 29.020 . . 694 70 70 ILE CG2 C 17.121 . . 695 70 70 ILE CD1 C 13.660 . . 696 70 70 ILE N N 115.781 . . 697 71 71 TRP H H 7.207 . . 698 71 71 TRP HA H 4.501 . . 699 71 71 TRP HB2 H 3.104 . . 700 71 71 TRP HB3 H 3.388 . . 701 71 71 TRP HD1 H 7.168 . . 702 71 71 TRP HE1 H 9.895 . . 703 71 71 TRP HE3 H 7.618 . . 704 71 71 TRP HZ2 H 7.219 . . 705 71 71 TRP HZ3 H 6.940 . . 706 71 71 TRP HH2 H 6.949 . . 707 71 71 TRP C C 177.869 . . 708 71 71 TRP CA C 57.874 . . 709 71 71 TRP CB C 29.419 . . 710 71 71 TRP CD1 C 127.415 . . 711 71 71 TRP CE3 C 121.000 . . 712 71 71 TRP CZ2 C 114.040 . . 713 71 71 TRP CZ3 C 118.622 . . 714 71 71 TRP CH2 C 123.581 . . 715 71 71 TRP N N 118.548 . . 716 71 71 TRP NE1 N 129.389 . . 717 72 72 ASP H H 8.070 . . 718 72 72 ASP HA H 4.465 . . 719 72 72 ASP HB2 H 2.247 . . 720 72 72 ASP HB3 H 2.527 . . 721 72 72 ASP C C 176.148 . . 722 72 72 ASP CA C 55.103 . . 723 72 72 ASP CB C 40.701 . . 724 72 72 ASP N N 116.858 . . 725 73 73 HIS H H 7.550 . . 726 73 73 HIS HA H 4.967 . . 727 73 73 HIS HB2 H 3.268 . . 728 73 73 HIS HB3 H 2.710 . . 729 73 73 HIS HD2 H 7.366 . . 730 73 73 HIS HE1 H 8.607 . . 731 73 73 HIS C C 171.662 . . 732 73 73 HIS CA C 53.085 . . 733 73 73 HIS CB C 28.462 . . 734 73 73 HIS CD2 C 119.996 . . 735 73 73 HIS CE1 C 136.897 . . 736 73 73 HIS N N 116.676 . . 737 74 74 PRO HA H 4.744 . . 738 74 74 PRO HB2 H 2.021 . . 739 74 74 PRO HB3 H 2.238 . . 740 74 74 PRO HG2 H 2.082 . . 741 74 74 PRO HG3 H 1.875 . . 742 74 74 PRO HD2 H 3.472 . . 743 74 74 PRO HD3 H 3.602 . . 744 74 74 PRO C C 176.973 . . 745 74 74 PRO CA C 65.121 . . 746 74 74 PRO CB C 31.743 . . 747 74 74 PRO CG C 27.354 . . 748 74 74 PRO CD C 49.801 . . 749 75 75 THR H H 7.495 . . 750 75 75 THR HA H 4.799 . . 751 75 75 THR HB H 4.569 . . 752 75 75 THR HG2 H 0.925 . . 753 75 75 THR C C 174.104 . . 754 75 75 THR CA C 58.430 . . 755 75 75 THR CB C 71.148 . . 756 75 75 THR CG2 C 21.077 . . 757 75 75 THR N N 109.710 . . 758 76 76 ILE H H 9.386 . . 759 76 76 ILE HA H 3.722 . . 760 76 76 ILE HB H 1.893 . . 761 76 76 ILE HG12 H 1.936 . . 762 76 76 ILE HG13 H 1.221 . . 763 76 76 ILE HG2 H 1.067 . . 764 76 76 ILE HD1 H 0.818 . . 765 76 76 ILE C C 179.258 . . 766 76 76 ILE CA C 65.894 . . 767 76 76 ILE CB C 37.014 . . 768 76 76 ILE CG1 C 30.052 . . 769 76 76 ILE CG2 C 18.038 . . 770 76 76 ILE CD1 C 12.970 . . 771 76 76 ILE N N 123.173 . . 772 77 77 ASP H H 9.561 . . 773 77 77 ASP HA H 4.338 . . 774 77 77 ASP HB2 H 2.649 . . 775 77 77 ASP HB3 H 2.545 . . 776 77 77 ASP C C 178.211 . . 777 77 77 ASP CA C 58.388 . . 778 77 77 ASP CB C 40.090 . . 779 77 77 ASP N N 123.849 . . 780 78 78 ALA H H 8.441 . . 781 78 78 ALA HA H 4.183 . . 782 78 78 ALA HB H 1.547 . . 783 78 78 ALA C C 180.705 . . 784 78 78 ALA CA C 54.837 . . 785 78 78 ALA CB C 18.918 . . 786 78 78 ALA N N 123.718 . . 787 79 79 LEU H H 8.961 . . 788 79 79 LEU HA H 3.955 . . 789 79 79 LEU HB2 H 1.684 . . 790 79 79 LEU HB3 H 2.172 . . 791 79 79 LEU HG H 1.741 . . 792 79 79 LEU HD1 H 0.904 . . 793 79 79 LEU HD2 H 0.845 . . 794 79 79 LEU C C 178.243 . . 795 79 79 LEU CA C 58.153 . . 796 79 79 LEU CB C 41.845 . . 797 79 79 LEU CG C 27.562 . . 798 79 79 LEU CD1 C 25.290 . . 799 79 79 LEU CD2 C 23.947 . . 800 79 79 LEU N N 121.699 . . 801 80 80 SER H H 8.573 . . 802 80 80 SER HA H 4.477 . . 803 80 80 SER HB2 H 3.958 . . 804 80 80 SER HB3 H 3.958 . . 805 80 80 SER C C 175.479 . . 806 80 80 SER CA C 58.342 . . 807 80 80 SER CB C 62.825 . . 808 80 80 SER N N 113.533 . . 809 81 81 THR H H 7.717 . . 810 81 81 THR HA H 4.202 . . 811 81 81 THR HB H 3.785 . . 812 81 81 THR HG1 H 1.230 . . 813 81 81 THR HG2 H 0.765 . . 814 81 81 THR C C 176.420 . . 815 81 81 THR CA C 68.943 . . 816 81 81 THR CB C 66.779 . . 817 81 81 THR CG2 C 22.015 . . 818 81 81 THR N N 117.244 . . 819 82 82 ALA H H 7.807 . . 820 82 82 ALA HA H 4.046 . . 821 82 82 ALA HB H 1.058 . . 822 82 82 ALA C C 180.264 . . 823 82 82 ALA CA C 54.738 . . 824 82 82 ALA CB C 17.419 . . 825 82 82 ALA N N 123.805 . . 826 83 83 LEU H H 8.296 . . 827 83 83 LEU HA H 3.924 . . 828 83 83 LEU HB2 H 1.174 . . 829 83 83 LEU HB3 H 2.010 . . 830 83 83 LEU HG H 1.854 . . 831 83 83 LEU HD1 H 0.840 . . 832 83 83 LEU HD2 H 0.743 . . 833 83 83 LEU C C 178.602 . . 834 83 83 LEU CA C 57.688 . . 835 83 83 LEU CB C 42.501 . . 836 83 83 LEU CG C 27.359 . . 837 83 83 LEU CD1 C 24.031 . . 838 83 83 LEU CD2 C 25.296 . . 839 83 83 LEU N N 118.447 . . 840 84 84 VAL H H 7.891 . . 841 84 84 VAL HA H 3.605 . . 842 84 84 VAL HB H 2.136 . . 843 84 84 VAL HG1 H 0.993 . . 844 84 84 VAL HG2 H 0.947 . . 845 84 84 VAL C C 177.903 . . 846 84 84 VAL CA C 66.418 . . 847 84 84 VAL CB C 31.357 . . 848 84 84 VAL CG1 C 23.144 . . 849 84 84 VAL CG2 C 21.501 . . 850 84 84 VAL N N 117.009 . . 851 85 85 ALA H H 7.479 . . 852 85 85 ALA HA H 4.170 . . 853 85 85 ALA HB H 1.492 . . 854 85 85 ALA C C 179.937 . . 855 85 85 ALA CA C 54.618 . . 856 85 85 ALA CB C 18.111 . . 857 85 85 ALA N N 120.913 . . 858 86 86 GLU H H 7.705 . . 859 86 86 GLU HA H 4.182 . . 860 86 86 GLU HB2 H 2.170 . . 861 86 86 GLU HB3 H 2.071 . . 862 86 86 GLU HG2 H 2.312 . . 863 86 86 GLU HG3 H 2.390 . . 864 86 86 GLU C C 178.085 . . 865 86 86 GLU CA C 57.388 . . 866 86 86 GLU CB C 29.520 . . 867 86 86 GLU CG C 35.106 . . 868 86 86 GLU N N 116.850 . . 869 87 87 LEU H H 7.832 . . 870 87 87 LEU HA H 4.188 . . 871 87 87 LEU HB2 H 1.836 . . 872 87 87 LEU HB3 H 1.583 . . 873 87 87 LEU HG H 1.851 . . 874 87 87 LEU HD1 H 0.860 . . 875 87 87 LEU HD2 H 0.839 . . 876 87 87 LEU C C 177.554 . . 877 87 87 LEU CA C 56.027 . . 878 87 87 LEU CB C 42.003 . . 879 87 87 LEU CG C 26.154 . . 880 87 87 LEU CD1 C 23.473 . . 881 87 87 LEU CD2 C 25.230 . . 882 87 87 LEU N N 119.107 . . 883 88 88 ARG H H 7.922 . . 884 88 88 ARG HA H 4.336 . . 885 88 88 ARG HB2 H 1.853 . . 886 88 88 ARG HB3 H 1.936 . . 887 88 88 ARG HG2 H 1.666 . . 888 88 88 ARG HG3 H 1.740 . . 889 88 88 ARG HD2 H 3.221 . . 890 88 88 ARG HD3 H 3.221 . . 891 88 88 ARG C C 176.360 . . 892 88 88 ARG CA C 56.529 . . 893 88 88 ARG CB C 30.599 . . 894 88 88 ARG CG C 27.466 . . 895 88 88 ARG CD C 43.650 . . 896 88 88 ARG N N 119.046 . . 897 89 89 SER H H 8.051 . . 898 89 89 SER HA H 4.441 . . 899 89 89 SER HB2 H 3.913 . . 900 89 89 SER HB3 H 3.913 . . 901 89 89 SER C C 173.377 . . 902 89 89 SER CA C 58.396 . . 903 89 89 SER CB C 64.055 . . 904 89 89 SER N N 116.398 . . 905 90 90 ALA H H 7.902 . . 906 90 90 ALA HA H 4.134 . . 907 90 90 ALA HB H 1.357 . . 908 90 90 ALA C C 182.475 . . 909 90 90 ALA CA C 54.076 . . 910 90 90 ALA CB C 20.163 . . 911 90 90 ALA N N 131.316 . . stop_ save_