data_17720 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of N-terminal Cytosolic Domain of Rhomboid Intramembrane Protease from Escherichia Coli ; _BMRB_accession_number 17720 _BMRB_flat_file_name bmr17720.str _Entry_type original _Submission_date 2011-06-20 _Accession_date 2011-06-20 _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 Sherratt Allison R. . 2 Ghasriani Houman . . 3 Goto Natalie K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 312 "13C chemical shifts" 251 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-01-23 update BMRB 'update entry citation' 2012-09-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Activity-based protein profiling of the Escherichia coli GlpG rhomboid protein delineates the catalytic core.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22963263 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sherratt Allison R. . 2 Blais David R. . 3 Ghasriani Houman . . 4 Pezacki 'John Paul' . . 5 Goto Natalie K. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 51 _Journal_issue 39 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7794 _Page_last 7803 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name NGlpG _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NGlpG $NGlpG 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_NGlpG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NGlpG _Molecular_mass 7142.065 _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 63 _Mol_residue_sequence ; MLMITSFANPRVAQAFVDYM ATQGVILTIQQHNQSDVWLA DESQAERVRAELARFLENPA DLD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 MET 4 ILE 5 THR 6 SER 7 PHE 8 ALA 9 ASN 10 PRO 11 ARG 12 VAL 13 ALA 14 GLN 15 ALA 16 PHE 17 VAL 18 ASP 19 TYR 20 MET 21 ALA 22 THR 23 GLN 24 GLY 25 VAL 26 ILE 27 LEU 28 THR 29 ILE 30 GLN 31 GLN 32 HIS 33 ASN 34 GLN 35 SER 36 ASP 37 VAL 38 TRP 39 LEU 40 ALA 41 ASP 42 GLU 43 SER 44 GLN 45 ALA 46 GLU 47 ARG 48 VAL 49 ARG 50 ALA 51 GLU 52 LEU 53 ALA 54 ARG 55 PHE 56 LEU 57 GLU 58 ASN 59 PRO 60 ALA 61 ASP 62 LEU 63 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 BMRB 19713 Domain_Swapped_GLPG 100.00 63 98.41 100.00 1.95e-36 PDB 2LEP "Solution Structure Of N-Terminal Cytosolic Domain Of Rhomboid Intramembrane Protease From Escherichia Coli" 100.00 69 100.00 100.00 3.04e-37 PDB 2MJA "Solution Structure Of Domain-swapped Glpg" 100.00 69 98.41 100.00 1.10e-36 DBJ BAB37690 "protein of glp regulon [Escherichia coli O157:H7 str. Sakai]" 96.83 276 100.00 100.00 9.17e-34 DBJ BAE77868 "predicted intramembrane serine protease [Escherichia coli str. K12 substr. W3110]" 96.83 276 100.00 100.00 8.89e-34 DBJ BAG79214 "conserved hypothetical protein [Escherichia coli SE11]" 96.83 276 100.00 100.00 8.52e-34 DBJ BAI27681 "predicted intramembrane serine protease GlpG [Escherichia coli O26:H11 str. 11368]" 96.83 276 100.00 100.00 8.52e-34 DBJ BAI32850 "predicted intramembrane serine protease GlpG [Escherichia coli O103:H2 str. 12009]" 96.83 276 100.00 100.00 8.52e-34 EMBL CAP77869 "Protein glpG [Escherichia coli LF82]" 96.83 276 100.00 100.00 8.89e-34 EMBL CAQ33744 "intramembrane serine protease GlpG [Escherichia coli BL21(DE3)]" 96.83 276 100.00 100.00 8.89e-34 EMBL CAR00366 "putative intramembrane serine protease [Escherichia coli IAI1]" 96.83 276 100.00 100.00 8.52e-34 EMBL CAR05025 "putative intramembrane serine protease [Escherichia coli S88]" 96.83 276 100.00 100.00 8.89e-34 EMBL CAR10074 "putative intramembrane serine protease [Escherichia coli ED1a]" 96.83 276 98.36 98.36 7.36e-33 GB AAG58528 "protein of glp regulon [Escherichia coli O157:H7 str. EDL933]" 96.83 276 100.00 100.00 9.17e-34 GB AAN44906 "protein of glp regulon [Shigella flexneri 2a str. 301]" 93.65 274 100.00 100.00 2.01e-32 GB AAN82639 "Protein glpG [Escherichia coli CFT073]" 96.83 276 100.00 100.00 8.89e-34 GB AAP19275 "protein of glp regulon [Shigella flexneri 2a str. 2457T]" 93.65 274 100.00 100.00 2.01e-32 GB AAT48182 "rhomboid intramembrane serine protease [Escherichia coli str. K-12 substr. MG1655]" 96.83 276 100.00 100.00 8.89e-34 REF NP_312294 "intramembrane serine protease GlpG [Escherichia coli O157:H7 str. Sakai]" 96.83 276 100.00 100.00 9.17e-34 REF NP_709199 "intramembrane serine protease GlpG [Shigella flexneri 2a str. 301]" 93.65 274 100.00 100.00 2.01e-32 REF WP_000541600 "intramembrane serine protease GlpG, partial [Shigella flexneri]" 57.14 251 100.00 100.00 2.73e-15 REF WP_000928708 "intramembrane serine protease GlpG [Escherichia coli]" 96.83 276 98.36 98.36 7.36e-33 REF WP_000928709 "intramembrane serine protease GlpG [Escherichia coli]" 96.83 276 98.36 98.36 7.20e-33 SP A1AGU7 "RecName: Full=Rhomboid protease GlpG; AltName: Full=Intramembrane serine protease" 96.83 276 100.00 100.00 8.89e-34 SP A7ZSV4 "RecName: Full=Rhomboid protease GlpG; AltName: Full=Intramembrane serine protease" 96.83 276 100.00 100.00 8.52e-34 SP A8A5N2 "RecName: Full=Rhomboid protease GlpG; AltName: Full=Intramembrane serine protease" 96.83 276 100.00 100.00 8.89e-34 SP A8AQX4 "RecName: Full=Rhomboid protease GlpG; AltName: Full=Intramembrane serine protease" 96.83 276 98.36 100.00 3.48e-33 SP B1IP42 "RecName: Full=Rhomboid protease GlpG; AltName: Full=Intramembrane serine protease" 96.83 276 100.00 100.00 8.89e-34 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NGlpG 'E. coli' 562 Bacteria . 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 _Variant _Vector_name _Details $NGlpG 'recombinant technology' . Escherichia coli BL21 DE3 'PET 30a +' 'C-terminal hexahistidine tag.' 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 $NGlpG 1.0 mM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $NGlpG 1.0 mM '[U-100% 13C; U-100% 15N]' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.22 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _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_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 6.5 . pH pressure 1 . atm temperature 293.15 . 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 water C 13 protons ppm 0 na indirect . . . 0.251449530 water H 1 protons ppm 0 internal direct . . . 1 water N 15 protons ppm 0 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 HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' 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 NGlpG _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HE H 1.818 0.020 1 2 1 1 MET C C 171.800 0.400 1 3 1 1 MET CE C 16.794 0.400 1 4 2 2 LEU H H 8.945 0.020 1 5 2 2 LEU HA H 4.802 0.020 1 6 2 2 LEU HB2 H 1.598 0.020 2 7 2 2 LEU HB3 H 1.554 0.020 2 8 2 2 LEU HG H 1.467 0.020 1 9 2 2 LEU HD1 H 0.842 0.020 2 10 2 2 LEU C C 173.972 0.400 1 11 2 2 LEU CA C 53.764 0.400 1 12 2 2 LEU CB C 46.507 0.400 1 13 2 2 LEU CG C 26.832 0.400 1 14 2 2 LEU CD1 C 25.189 0.400 1 15 2 2 LEU N N 123.912 0.400 1 16 3 3 MET H H 8.599 0.020 1 17 3 3 MET HA H 3.351 0.020 1 18 3 3 MET HB2 H 1.385 0.020 2 19 3 3 MET HB3 H -0.162 0.020 2 20 3 3 MET HG2 H 1.280 0.020 2 21 3 3 MET HG3 H 1.190 0.020 2 22 3 3 MET HE H 1.676 0.020 1 23 3 3 MET C C 175.638 0.400 1 24 3 3 MET CA C 55.693 0.400 1 25 3 3 MET CB C 31.123 0.400 1 26 3 3 MET CG C 32.284 0.400 1 27 3 3 MET CE C 17.226 0.400 1 28 3 3 MET N N 128.661 0.400 1 29 4 4 ILE H H 8.829 0.020 1 30 4 4 ILE HA H 3.935 0.020 1 31 4 4 ILE HB H 1.753 0.020 1 32 4 4 ILE HG12 H 1.617 0.020 2 33 4 4 ILE HG13 H 1.240 0.020 2 34 4 4 ILE HG2 H 0.785 0.020 1 35 4 4 ILE HD1 H 0.713 0.020 1 36 4 4 ILE C C 174.936 0.400 1 37 4 4 ILE CA C 59.897 0.400 1 38 4 4 ILE CB C 37.916 0.400 1 39 4 4 ILE CG1 C 27.175 0.400 1 40 4 4 ILE CG2 C 16.992 0.400 1 41 4 4 ILE CD1 C 9.359 0.400 1 42 4 4 ILE N N 127.704 0.400 1 43 5 5 THR H H 7.251 0.020 1 44 5 5 THR HA H 4.233 0.020 1 45 5 5 THR HB H 3.981 0.020 1 46 5 5 THR HG2 H 0.377 0.020 1 47 5 5 THR C C 170.257 0.400 1 48 5 5 THR CA C 60.257 0.400 1 49 5 5 THR CB C 66.389 0.400 1 50 5 5 THR CG2 C 18.563 0.400 1 51 5 5 THR N N 109.936 0.400 1 52 6 6 SER H H 7.683 0.020 1 53 6 6 SER HA H 5.338 0.020 1 54 6 6 SER HB2 H 3.530 0.020 2 55 6 6 SER HB3 H 3.406 0.020 2 56 6 6 SER C C 173.156 0.400 1 57 6 6 SER CA C 56.818 0.400 1 58 6 6 SER CB C 64.943 0.400 1 59 6 6 SER N N 116.195 0.400 1 60 7 7 PHE H H 8.912 0.020 1 61 7 7 PHE HA H 4.847 0.020 1 62 7 7 PHE HB2 H 3.312 0.020 2 63 7 7 PHE HB3 H 2.690 0.020 2 64 7 7 PHE HD2 H 7.288 0.020 1 65 7 7 PHE HE2 H 7.319 0.020 1 66 7 7 PHE C C 175.395 0.400 1 67 7 7 PHE CA C 56.679 0.400 1 68 7 7 PHE CB C 43.085 0.400 1 69 7 7 PHE CD2 C 132.127 0.400 1 70 7 7 PHE CE2 C 130.005 0.400 1 71 7 7 PHE N N 121.991 0.400 1 72 8 8 ALA H H 8.974 0.020 1 73 8 8 ALA HA H 4.242 0.020 1 74 8 8 ALA HB H 1.507 0.020 1 75 8 8 ALA C C 177.901 0.400 1 76 8 8 ALA CA C 54.214 0.400 1 77 8 8 ALA CB C 18.832 0.400 1 78 8 8 ALA N N 124.623 0.400 1 79 9 9 ASN H H 8.294 0.020 1 80 9 9 ASN HA H 5.241 0.020 1 81 9 9 ASN HB2 H 3.141 0.020 2 82 9 9 ASN HB3 H 2.860 0.020 2 83 9 9 ASN HD21 H 7.173 0.020 2 84 9 9 ASN HD22 H 7.939 0.020 2 85 9 9 ASN CA C 49.749 0.400 1 86 9 9 ASN CB C 39.755 0.400 1 87 9 9 ASN N N 116.371 0.400 1 88 9 9 ASN ND2 N 114.404 0.400 1 89 10 10 PRO HA H 4.449 0.020 1 90 10 10 PRO HB2 H 1.993 0.020 2 91 10 10 PRO HB3 H 2.333 0.020 2 92 10 10 PRO HG2 H 2.061 0.020 2 93 10 10 PRO HD2 H 4.120 0.020 2 94 10 10 PRO HD3 H 3.990 0.020 2 95 10 10 PRO C C 179.214 0.400 1 96 10 10 PRO CA C 64.601 0.400 1 97 10 10 PRO CB C 32.426 0.400 1 98 10 10 PRO CG C 27.017 0.400 1 99 10 10 PRO CD C 51.410 0.400 1 100 11 11 ARG H H 8.115 0.020 1 101 11 11 ARG HA H 4.095 0.020 1 102 11 11 ARG HB2 H 1.897 0.020 2 103 11 11 ARG HG2 H 1.750 0.020 2 104 11 11 ARG HG3 H 1.670 0.020 2 105 11 11 ARG HD2 H 3.240 0.020 2 106 11 11 ARG C C 179.686 0.400 1 107 11 11 ARG CA C 58.842 0.400 1 108 11 11 ARG CB C 29.795 0.400 1 109 11 11 ARG CG C 27.461 0.400 1 110 11 11 ARG CD C 42.915 0.400 1 111 11 11 ARG N N 118.394 0.400 1 112 12 12 VAL H H 7.296 0.020 1 113 12 12 VAL HA H 3.634 0.020 1 114 12 12 VAL HB H 2.042 0.020 1 115 12 12 VAL HG1 H 0.852 0.020 2 116 12 12 VAL HG2 H 0.980 0.020 2 117 12 12 VAL C C 176.892 0.400 1 118 12 12 VAL CA C 65.670 0.400 1 119 12 12 VAL CB C 31.764 0.400 1 120 12 12 VAL CG1 C 21.935 0.400 1 121 12 12 VAL CG2 C 22.387 0.400 1 122 12 12 VAL N N 122.322 0.400 1 123 13 13 ALA H H 6.905 0.020 1 124 13 13 ALA HA H 3.067 0.020 1 125 13 13 ALA HB H 1.352 0.020 1 126 13 13 ALA C C 178.672 0.400 1 127 13 13 ALA CA C 54.837 0.400 1 128 13 13 ALA CB C 18.710 0.400 1 129 13 13 ALA N N 119.960 0.400 1 130 14 14 GLN H H 7.835 0.020 1 131 14 14 GLN HA H 3.666 0.020 1 132 14 14 GLN HB2 H 2.150 0.020 2 133 14 14 GLN HB3 H 2.069 0.020 2 134 14 14 GLN HG2 H 2.370 0.020 2 135 14 14 GLN HE21 H 6.813 0.020 2 136 14 14 GLN C C 177.053 0.400 1 137 14 14 GLN CA C 57.818 0.400 1 138 14 14 GLN CB C 28.626 0.400 1 139 14 14 GLN CG C 33.318 0.400 1 140 14 14 GLN N N 115.489 0.400 1 141 14 14 GLN NE2 N 115.341 0.400 1 142 15 15 ALA H H 7.771 0.020 1 143 15 15 ALA HA H 4.277 0.020 1 144 15 15 ALA HB H 1.708 0.020 1 145 15 15 ALA C C 180.781 0.400 1 146 15 15 ALA CA C 55.126 0.400 1 147 15 15 ALA CB C 17.974 0.400 1 148 15 15 ALA N N 121.377 0.400 1 149 16 16 PHE H H 8.127 0.020 1 150 16 16 PHE HA H 3.614 0.020 1 151 16 16 PHE HB2 H 2.566 0.020 2 152 16 16 PHE HB3 H 2.281 0.020 2 153 16 16 PHE HD1 H 6.408 0.020 1 154 16 16 PHE HE1 H 6.438 0.020 1 155 16 16 PHE C C 176.787 0.400 1 156 16 16 PHE CA C 61.005 0.400 1 157 16 16 PHE CB C 38.700 0.400 1 158 16 16 PHE CD1 C 131.364 0.400 1 159 16 16 PHE CE1 C 128.731 0.400 1 160 16 16 PHE N N 120.680 0.400 1 161 17 17 VAL H H 8.170 0.020 1 162 17 17 VAL HA H 3.194 0.020 1 163 17 17 VAL HB H 2.224 0.020 1 164 17 17 VAL HG1 H 1.017 0.020 2 165 17 17 VAL HG2 H 0.973 0.020 2 166 17 17 VAL C C 179.334 0.400 1 167 17 17 VAL CA C 67.653 0.400 1 168 17 17 VAL CB C 31.298 0.400 1 169 17 17 VAL CG1 C 23.337 0.400 1 170 17 17 VAL CG2 C 21.167 0.400 1 171 17 17 VAL N N 120.806 0.400 1 172 18 18 ASP H H 9.038 0.020 1 173 18 18 ASP HA H 4.400 0.020 1 174 18 18 ASP HB2 H 2.790 0.020 2 175 18 18 ASP HB3 H 2.730 0.020 2 176 18 18 ASP C C 178.888 0.400 1 177 18 18 ASP CA C 57.487 0.400 1 178 18 18 ASP CB C 39.764 0.400 1 179 18 18 ASP N N 122.994 0.400 1 180 19 19 TYR H H 8.148 0.020 1 181 19 19 TYR HA H 4.358 0.020 1 182 19 19 TYR HB2 H 3.364 0.020 2 183 19 19 TYR HB3 H 2.930 0.020 2 184 19 19 TYR HD1 H 6.987 0.020 1 185 19 19 TYR HE1 H 6.972 0.020 1 186 19 19 TYR C C 179.496 0.400 1 187 19 19 TYR CA C 60.929 0.400 1 188 19 19 TYR CB C 38.058 0.400 1 189 19 19 TYR CD1 C 133.028 0.400 1 190 19 19 TYR CE1 C 118.382 0.400 1 191 19 19 TYR N N 121.989 0.400 1 192 20 20 MET H H 8.423 0.020 1 193 20 20 MET HA H 3.990 0.020 1 194 20 20 MET HB2 H 1.677 0.020 2 195 20 20 MET HG2 H 1.778 0.020 2 196 20 20 MET HG3 H 1.530 0.020 2 197 20 20 MET HE H 1.759 0.020 1 198 20 20 MET CA C 55.967 0.400 1 199 20 20 MET CB C 28.294 0.400 1 200 20 20 MET CG C 31.888 0.400 1 201 20 20 MET CE C 15.561 0.400 1 202 20 20 MET N N 119.360 0.400 1 203 21 21 ALA H H 8.082 0.020 1 204 21 21 ALA HA H 4.074 0.020 1 205 21 21 ALA HB H 1.589 0.020 1 206 21 21 ALA C C 182.273 0.400 1 207 21 21 ALA CA C 55.671 0.400 1 208 21 21 ALA CB C 17.260 0.400 1 209 21 21 ALA N N 124.050 0.400 1 210 22 22 THR H H 7.567 0.020 1 211 22 22 THR HA H 4.256 0.020 1 212 22 22 THR HB H 4.332 0.020 1 213 22 22 THR HG2 H 1.462 0.020 1 214 22 22 THR C C 175.178 0.400 1 215 22 22 THR CA C 64.592 0.400 1 216 22 22 THR CB C 69.350 0.400 1 217 22 22 THR CG2 C 21.498 0.400 1 218 22 22 THR N N 111.420 0.400 1 219 23 23 GLN H H 7.201 0.020 1 220 23 23 GLN HA H 4.330 0.020 1 221 23 23 GLN HB2 H 2.298 0.020 2 222 23 23 GLN HB3 H 1.816 0.020 2 223 23 23 GLN HE21 H 6.474 0.020 2 224 23 23 GLN HE22 H 6.805 0.020 2 225 23 23 GLN C C 175.746 0.400 1 226 23 23 GLN CA C 53.796 0.400 1 227 23 23 GLN CB C 28.869 0.400 1 228 23 23 GLN N N 117.955 0.400 1 229 23 23 GLN NE2 N 113.016 0.400 1 230 24 24 GLY H H 7.622 0.020 1 231 24 24 GLY HA2 H 4.142 0.020 2 232 24 24 GLY HA3 H 3.683 0.020 2 233 24 24 GLY C C 173.701 0.400 1 234 24 24 GLY CA C 45.505 0.400 1 235 24 24 GLY N N 106.305 0.400 1 236 25 25 VAL H H 7.640 0.020 1 237 25 25 VAL HA H 4.265 0.020 1 238 25 25 VAL HB H 1.571 0.020 1 239 25 25 VAL HG1 H 0.642 0.020 2 240 25 25 VAL C C 174.252 0.400 1 241 25 25 VAL CA C 60.998 0.400 1 242 25 25 VAL CB C 33.685 0.400 1 243 25 25 VAL CG1 C 20.388 0.400 1 244 25 25 VAL N N 120.768 0.400 1 245 26 26 ILE H H 8.974 0.020 1 246 26 26 ILE HA H 3.904 0.020 1 247 26 26 ILE HB H 1.919 0.020 1 248 26 26 ILE HG12 H 1.471 0.020 2 249 26 26 ILE HG13 H 1.316 0.020 2 250 26 26 ILE HG2 H 0.829 0.020 1 251 26 26 ILE HD1 H 0.750 0.020 1 252 26 26 ILE C C 175.153 0.400 1 253 26 26 ILE CA C 60.280 0.400 1 254 26 26 ILE CB C 36.904 0.400 1 255 26 26 ILE CG1 C 26.805 0.400 1 256 26 26 ILE CG2 C 17.192 0.400 1 257 26 26 ILE CD1 C 10.683 0.400 1 258 26 26 ILE N N 128.592 0.400 1 259 27 27 LEU H H 8.332 0.020 1 260 27 27 LEU HA H 5.206 0.020 1 261 27 27 LEU HB2 H 1.762 0.020 2 262 27 27 LEU HB3 H 1.533 0.020 2 263 27 27 LEU HG H 1.522 0.020 1 264 27 27 LEU HD1 H 0.663 0.020 2 265 27 27 LEU HD2 H 0.915 0.020 2 266 27 27 LEU C C 174.913 0.400 1 267 27 27 LEU CA C 52.902 0.400 1 268 27 27 LEU CB C 44.815 0.400 1 269 27 27 LEU CG C 27.216 0.400 1 270 27 27 LEU CD1 C 28.294 0.400 1 271 27 27 LEU CD2 C 25.930 0.400 1 272 27 27 LEU N N 130.238 0.400 1 273 28 28 THR H H 8.944 0.020 1 274 28 28 THR HA H 4.762 0.020 1 275 28 28 THR HB H 4.080 0.020 1 276 28 28 THR HG2 H 1.130 0.020 1 277 28 28 THR C C 173.252 0.400 1 278 28 28 THR CA C 60.248 0.400 1 279 28 28 THR CB C 71.933 0.400 1 280 28 28 THR CG2 C 21.714 0.400 1 281 28 28 THR N N 111.337 0.400 1 282 29 29 ILE H H 8.679 0.020 1 283 29 29 ILE HA H 5.133 0.020 1 284 29 29 ILE HB H 1.715 0.020 1 285 29 29 ILE HG12 H 1.665 0.020 2 286 29 29 ILE HG2 H 0.870 0.020 1 287 29 29 ILE HD1 H 0.788 0.020 1 288 29 29 ILE C C 176.984 0.400 1 289 29 29 ILE CA C 60.065 0.400 1 290 29 29 ILE CB C 40.617 0.400 1 291 29 29 ILE CG1 C 29.013 0.400 1 292 29 29 ILE CG2 C 17.755 0.400 1 293 29 29 ILE CD1 C 13.375 0.400 1 294 29 29 ILE N N 121.898 0.400 1 295 30 30 GLN H H 9.594 0.020 1 296 30 30 GLN HA H 4.595 0.020 1 297 30 30 GLN HB2 H 2.159 0.020 2 298 30 30 GLN HB3 H 2.039 0.020 2 299 30 30 GLN HG2 H 2.302 0.020 2 300 30 30 GLN HE22 H 6.717 0.020 2 301 30 30 GLN C C 174.447 0.400 1 302 30 30 GLN CA C 54.733 0.400 1 303 30 30 GLN CB C 30.456 0.400 1 304 30 30 GLN CG C 34.361 0.400 1 305 30 30 GLN N N 127.851 0.400 1 306 30 30 GLN NE2 N 109.941 0.400 1 307 31 31 GLN H H 8.867 0.020 1 308 31 31 GLN HA H 4.557 0.020 1 309 31 31 GLN HB2 H 1.930 0.020 2 310 31 31 GLN HB3 H 2.070 0.020 2 311 31 31 GLN HG2 H 2.240 0.020 2 312 31 31 GLN HG3 H 2.360 0.020 2 313 31 31 GLN HE21 H 6.871 0.020 2 314 31 31 GLN HE22 H 7.373 0.020 2 315 31 31 GLN CA C 55.577 0.400 1 316 31 31 GLN CB C 29.100 0.400 1 317 31 31 GLN CG C 33.326 0.400 1 318 31 31 GLN N N 125.070 0.400 1 319 31 31 GLN NE2 N 113.238 0.400 1 320 32 32 HIS H H 8.496 0.020 1 321 32 32 HIS HA H 4.900 0.020 1 322 32 32 HIS HB2 H 3.300 0.020 2 323 32 32 HIS HB3 H 3.420 0.020 2 324 32 32 HIS CA C 55.639 0.400 1 325 32 32 HIS CB C 29.063 0.400 1 326 32 32 HIS N N 127.295 0.400 1 327 33 33 ASN HA H 4.624 0.020 1 328 33 33 ASN HB2 H 2.922 0.020 2 329 33 33 ASN HD21 H 7.032 0.020 2 330 33 33 ASN HD22 H 7.730 0.020 2 331 33 33 ASN C C 175.245 0.400 1 332 33 33 ASN CA C 55.967 0.400 1 333 33 33 ASN CB C 38.033 0.400 1 334 33 33 ASN ND2 N 113.254 0.400 1 335 34 34 GLN H H 8.054 0.020 1 336 34 34 GLN HA H 4.610 0.020 1 337 34 34 GLN C C 174.100 0.400 1 338 34 34 GLN N N 116.327 0.400 1 339 35 35 SER H H 8.528 0.020 1 340 35 35 SER HA H 4.575 0.020 1 341 35 35 SER HB2 H 3.967 0.020 2 342 35 35 SER HB3 H 3.620 0.020 2 343 35 35 SER C C 172.501 0.400 1 344 35 35 SER CA C 58.165 0.400 1 345 35 35 SER CB C 63.619 0.400 1 346 35 35 SER N N 116.485 0.400 1 347 36 36 ASP H H 8.448 0.020 1 348 36 36 ASP HA H 4.986 0.020 1 349 36 36 ASP HB2 H 3.237 0.020 2 350 36 36 ASP HB3 H 2.691 0.020 2 351 36 36 ASP C C 175.201 0.400 1 352 36 36 ASP CA C 54.140 0.400 1 353 36 36 ASP CB C 41.894 0.400 1 354 36 36 ASP N N 128.187 0.400 1 355 37 37 VAL H H 8.704 0.020 1 356 37 37 VAL HA H 4.983 0.020 1 357 37 37 VAL HB H 1.937 0.020 1 358 37 37 VAL HG1 H 1.112 0.020 2 359 37 37 VAL HG2 H 1.051 0.020 2 360 37 37 VAL C C 174.286 0.400 1 361 37 37 VAL CA C 61.828 0.400 1 362 37 37 VAL CB C 33.326 0.400 1 363 37 37 VAL CG1 C 21.812 0.400 1 364 37 37 VAL CG2 C 23.777 0.400 1 365 37 37 VAL N N 122.994 0.400 1 366 38 38 TRP H H 9.605 0.020 1 367 38 38 TRP HA H 5.101 0.020 1 368 38 38 TRP HB2 H 3.033 0.020 2 369 38 38 TRP HD1 H 7.052 0.020 1 370 38 38 TRP HE1 H 10.542 0.020 1 371 38 38 TRP HE3 H 7.130 0.020 1 372 38 38 TRP HZ2 H 7.527 0.020 1 373 38 38 TRP HZ3 H 6.931 0.020 1 374 38 38 TRP HH2 H 7.198 0.020 1 375 38 38 TRP C C 174.129 0.400 1 376 38 38 TRP CA C 56.706 0.400 1 377 38 38 TRP CB C 32.277 0.400 1 378 38 38 TRP CD1 C 125.745 0.400 1 379 38 38 TRP CE3 C 119.915 0.400 1 380 38 38 TRP CZ2 C 115.085 0.400 1 381 38 38 TRP CZ3 C 121.870 0.400 1 382 38 38 TRP CH2 C 124.503 0.400 1 383 38 38 TRP N N 128.762 0.400 1 384 38 38 TRP NE1 N 130.576 0.400 1 385 39 39 LEU H H 9.358 0.020 1 386 39 39 LEU HA H 4.860 0.020 1 387 39 39 LEU HB2 H 1.908 0.020 2 388 39 39 LEU HB3 H 1.163 0.020 2 389 39 39 LEU HD1 H 0.955 0.020 2 390 39 39 LEU HD2 H 0.770 0.020 2 391 39 39 LEU C C 175.304 0.400 1 392 39 39 LEU CA C 53.092 0.400 1 393 39 39 LEU CB C 46.973 0.400 1 394 39 39 LEU CD1 C 23.088 0.400 1 395 39 39 LEU CD2 C 27.249 0.400 1 396 39 39 LEU N N 122.428 0.400 1 397 40 40 ALA H H 8.799 0.020 1 398 40 40 ALA HA H 4.582 0.020 1 399 40 40 ALA HB H 1.529 0.020 1 400 40 40 ALA C C 178.001 0.400 1 401 40 40 ALA CA C 54.500 0.400 1 402 40 40 ALA CB C 19.043 0.400 1 403 40 40 ALA N N 129.718 0.400 1 404 41 41 ASP H H 7.776 0.020 1 405 41 41 ASP HA H 4.834 0.020 1 406 41 41 ASP HB2 H 3.017 0.020 2 407 41 41 ASP HB3 H 2.553 0.020 2 408 41 41 ASP C C 176.012 0.400 1 409 41 41 ASP CA C 52.060 0.400 1 410 41 41 ASP CB C 38.712 0.400 1 411 41 41 ASP N N 115.578 0.400 1 412 42 42 GLU H H 8.499 0.020 1 413 42 42 GLU HA H 3.631 0.020 1 414 42 42 GLU HB2 H 2.218 0.020 2 415 42 42 GLU HB3 H 2.000 0.020 2 416 42 42 GLU HG2 H 2.552 0.020 2 417 42 42 GLU HG3 H 2.099 0.020 2 418 42 42 GLU C C 178.190 0.400 1 419 42 42 GLU CA C 59.692 0.400 1 420 42 42 GLU CB C 28.658 0.400 1 421 42 42 GLU CG C 37.335 0.400 1 422 42 42 GLU N N 123.070 0.400 1 423 43 43 SER H H 8.318 0.020 1 424 43 43 SER HA H 4.354 0.020 1 425 43 43 SER HB2 H 4.032 0.020 2 426 43 43 SER C C 176.272 0.400 1 427 43 43 SER CB C 62.536 0.400 1 428 43 43 SER N N 116.371 0.400 1 429 44 44 GLN H H 7.732 0.020 1 430 44 44 GLN HA H 4.705 0.020 1 431 44 44 GLN HB2 H 2.448 0.020 2 432 44 44 GLN HB3 H 1.980 0.020 2 433 44 44 GLN HG2 H 2.261 0.020 2 434 44 44 GLN HE21 H 6.624 0.020 2 435 44 44 GLN HE22 H 7.346 0.020 2 436 44 44 GLN C C 175.899 0.400 1 437 44 44 GLN CA C 54.529 0.400 1 438 44 44 GLN CB C 28.231 0.400 1 439 44 44 GLN CG C 32.954 0.400 1 440 44 44 GLN N N 118.929 0.400 1 441 44 44 GLN NE2 N 112.060 0.400 1 442 45 45 ALA H H 7.553 0.020 1 443 45 45 ALA HA H 3.561 0.020 1 444 45 45 ALA HB H 1.410 0.020 1 445 45 45 ALA C C 178.409 0.400 1 446 45 45 ALA CA C 56.980 0.400 1 447 45 45 ALA CB C 18.744 0.400 1 448 45 45 ALA N N 122.775 0.400 1 449 46 46 GLU H H 8.677 0.020 1 450 46 46 GLU HA H 4.019 0.020 1 451 46 46 GLU HB2 H 2.062 0.020 2 452 46 46 GLU HG2 H 2.364 0.020 2 453 46 46 GLU HG3 H 2.301 0.020 2 454 46 46 GLU C C 179.407 0.400 1 455 46 46 GLU CA C 59.920 0.400 1 456 46 46 GLU CB C 28.707 0.400 1 457 46 46 GLU CG C 36.543 0.400 1 458 46 46 GLU N N 116.778 0.400 1 459 47 47 ARG H H 8.029 0.020 1 460 47 47 ARG HA H 4.225 0.020 1 461 47 47 ARG HB2 H 2.014 0.020 2 462 47 47 ARG HG2 H 1.782 0.020 2 463 47 47 ARG HG3 H 1.669 0.020 2 464 47 47 ARG HD2 H 3.279 0.020 2 465 47 47 ARG HD3 H 3.214 0.020 2 466 47 47 ARG C C 178.751 0.400 1 467 47 47 ARG CA C 58.762 0.400 1 468 47 47 ARG CB C 29.928 0.400 1 469 47 47 ARG CG C 27.292 0.400 1 470 47 47 ARG CD C 43.748 0.400 1 471 47 47 ARG N N 122.111 0.400 1 472 48 48 VAL H H 8.441 0.020 1 473 48 48 VAL HA H 3.650 0.020 1 474 48 48 VAL HB H 2.207 0.020 1 475 48 48 VAL HG1 H 1.164 0.020 2 476 48 48 VAL HG2 H 1.605 0.020 2 477 48 48 VAL C C 177.724 0.400 1 478 48 48 VAL CA C 66.961 0.400 1 479 48 48 VAL CB C 31.240 0.400 1 480 48 48 VAL CG1 C 23.775 0.400 1 481 48 48 VAL CG2 C 25.595 0.400 1 482 48 48 VAL N N 118.388 0.400 1 483 49 49 ARG H H 8.591 0.020 1 484 49 49 ARG HA H 3.898 0.020 1 485 49 49 ARG HB2 H 1.905 0.020 2 486 49 49 ARG HG2 H 1.575 0.020 2 487 49 49 ARG HD2 H 3.211 0.020 2 488 49 49 ARG HD3 H 3.135 0.020 2 489 49 49 ARG C C 179.343 0.400 1 490 49 49 ARG CA C 60.742 0.400 1 491 49 49 ARG CB C 29.654 0.400 1 492 49 49 ARG CG C 29.493 0.400 1 493 49 49 ARG CD C 43.333 0.400 1 494 49 49 ARG N N 119.175 0.400 1 495 50 50 ALA H H 8.078 0.020 1 496 50 50 ALA HA H 4.293 0.020 1 497 50 50 ALA HB H 1.609 0.020 1 498 50 50 ALA C C 181.153 0.400 1 499 50 50 ALA CA C 55.099 0.400 1 500 50 50 ALA CB C 17.872 0.400 1 501 50 50 ALA N N 123.984 0.400 1 502 51 51 GLU H H 8.353 0.020 1 503 51 51 GLU HA H 4.414 0.020 1 504 51 51 GLU HB2 H 2.654 0.020 2 505 51 51 GLU HB3 H 2.425 0.020 2 506 51 51 GLU HG2 H 2.719 0.020 2 507 51 51 GLU C C 179.569 0.400 1 508 51 51 GLU CA C 58.483 0.400 1 509 51 51 GLU CB C 30.091 0.400 1 510 51 51 GLU CG C 36.201 0.400 1 511 51 51 GLU N N 118.646 0.400 1 512 52 52 LEU H H 8.970 0.020 1 513 52 52 LEU HA H 3.947 0.020 1 514 52 52 LEU HB2 H 1.990 0.020 2 515 52 52 LEU HB3 H 1.363 0.020 2 516 52 52 LEU HG H 1.447 0.020 1 517 52 52 LEU HD1 H 0.220 0.020 2 518 52 52 LEU HD2 H 0.595 0.020 2 519 52 52 LEU C C 177.428 0.400 1 520 52 52 LEU CA C 57.764 0.400 1 521 52 52 LEU CB C 41.271 0.400 1 522 52 52 LEU CG C 26.497 0.400 1 523 52 52 LEU CD1 C 22.227 0.400 1 524 52 52 LEU CD2 C 26.008 0.400 1 525 52 52 LEU N N 122.533 0.400 1 526 53 53 ALA H H 7.413 0.020 1 527 53 53 ALA HA H 4.026 0.020 1 528 53 53 ALA HB H 1.500 0.020 1 529 53 53 ALA C C 180.339 0.400 1 530 53 53 ALA CA C 55.248 0.400 1 531 53 53 ALA CB C 17.614 0.400 1 532 53 53 ALA N N 118.985 0.400 1 533 54 54 ARG H H 7.309 0.020 1 534 54 54 ARG HA H 4.112 0.020 1 535 54 54 ARG HB2 H 2.000 0.020 2 536 54 54 ARG HG2 H 1.835 0.020 2 537 54 54 ARG HD2 H 3.285 0.020 2 538 54 54 ARG C C 178.372 0.400 1 539 54 54 ARG CA C 58.738 0.400 1 540 54 54 ARG CB C 30.360 0.400 1 541 54 54 ARG CG C 27.216 0.400 1 542 54 54 ARG CD C 43.343 0.400 1 543 54 54 ARG N N 116.413 0.400 1 544 55 55 PHE H H 8.713 0.020 1 545 55 55 PHE HA H 4.025 0.020 1 546 55 55 PHE HB2 H 3.245 0.020 2 547 55 55 PHE HD1 H 6.958 0.020 1 548 55 55 PHE HE1 H 6.932 0.020 1 549 55 55 PHE C C 176.856 0.400 1 550 55 55 PHE CA C 60.693 0.400 1 551 55 55 PHE CB C 40.104 0.400 1 552 55 55 PHE CD1 C 132.177 0.400 1 553 55 55 PHE CE1 C 130.144 0.400 1 554 55 55 PHE N N 122.191 0.400 1 555 56 56 LEU H H 8.137 0.020 1 556 56 56 LEU HA H 4.031 0.020 1 557 56 56 LEU HB2 H 1.800 0.020 2 558 56 56 LEU HB3 H 1.524 0.020 2 559 56 56 LEU HG H 1.940 0.020 1 560 56 56 LEU HD1 H 1.449 0.020 2 561 56 56 LEU HD2 H 0.820 0.020 2 562 56 56 LEU C C 178.190 0.400 1 563 56 56 LEU CA C 55.690 0.400 1 564 56 56 LEU CB C 42.047 0.400 1 565 56 56 LEU CG C 26.497 0.400 1 566 56 56 LEU CD1 C 22.240 0.400 1 567 56 56 LEU CD2 C 25.434 0.400 1 568 56 56 LEU N N 116.126 0.400 1 569 57 57 GLU H H 7.483 0.020 1 570 57 57 GLU HA H 4.085 0.020 1 571 57 57 GLU HB2 H 2.053 0.020 2 572 57 57 GLU HG2 H 2.430 0.020 2 573 57 57 GLU HG3 H 2.267 0.020 2 574 57 57 GLU C C 176.386 0.400 1 575 57 57 GLU CA C 57.706 0.400 1 576 57 57 GLU CB C 30.134 0.400 1 577 57 57 GLU CG C 36.340 0.400 1 578 57 57 GLU N N 118.519 0.400 1 579 58 58 ASN H H 7.759 0.020 1 580 58 58 ASN HA H 4.924 0.020 1 581 58 58 ASN HB2 H 2.827 0.020 2 582 58 58 ASN HB3 H 2.668 0.020 2 583 58 58 ASN HD21 H 6.910 0.020 2 584 58 58 ASN HD22 H 7.587 0.020 2 585 58 58 ASN CA C 51.196 0.400 1 586 58 58 ASN CB C 38.856 0.400 1 587 58 58 ASN N N 116.387 0.400 1 588 58 58 ASN ND2 N 112.997 0.400 1 589 59 59 PRO HA H 4.127 0.020 1 590 59 59 PRO HB2 H 1.837 0.020 2 591 59 59 PRO HB3 H 2.036 0.020 2 592 59 59 PRO HG2 H 1.891 0.020 2 593 59 59 PRO HD2 H 3.640 0.020 2 594 59 59 PRO C C 177.173 0.400 1 595 59 59 PRO CA C 63.866 0.400 1 596 59 59 PRO CB C 31.817 0.400 1 597 59 59 PRO CG C 26.994 0.400 1 598 59 59 PRO CD C 50.420 0.400 1 599 60 60 ALA H H 7.974 0.020 1 600 60 60 ALA HA H 4.212 0.020 1 601 60 60 ALA HB H 1.339 0.020 1 602 60 60 ALA C C 177.887 0.400 1 603 60 60 ALA CA C 52.837 0.400 1 604 60 60 ALA CB C 18.932 0.400 1 605 60 60 ALA N N 122.154 0.400 1 606 61 61 ASP H H 7.926 0.020 1 607 61 61 ASP HA H 4.580 0.020 1 608 61 61 ASP HB2 H 2.700 0.020 2 609 61 61 ASP HB3 H 2.600 0.020 2 610 61 61 ASP C C 176.453 0.400 1 611 61 61 ASP CA C 54.529 0.400 1 612 61 61 ASP CB C 40.916 0.400 1 613 61 61 ASP N N 118.300 0.400 1 614 62 62 LEU H H 7.911 0.020 1 615 62 62 LEU HA H 4.179 0.020 1 616 62 62 LEU HB2 H 1.575 0.020 2 617 62 62 LEU HG H 1.570 0.020 1 618 62 62 LEU HD1 H 0.744 0.020 2 619 62 62 LEU HD2 H 0.810 0.020 2 620 62 62 LEU C C 177.735 0.400 1 621 62 62 LEU CA C 55.607 0.400 1 622 62 62 LEU CB C 42.044 0.400 1 623 62 62 LEU CG C 27.069 0.400 1 624 62 62 LEU CD1 C 23.334 0.400 1 625 62 62 LEU CD2 C 25.419 0.400 1 626 62 62 LEU N N 121.504 0.400 1 627 63 63 ASP H H 8.100 0.020 1 628 63 63 ASP HA H 4.166 0.020 1 629 63 63 ASP HB2 H 1.877 0.020 2 630 63 63 ASP C C 173.886 0.400 1 631 63 63 ASP N N 119.213 0.400 1 stop_ save_