data_19003 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Core Domain (10-76) of the Feline Calicivirus VPg protein. ; _BMRB_accession_number 19003 _BMRB_flat_file_name bmr19003.str _Entry_type original _Submission_date 2013-02-05 _Accession_date 2013-02-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'The solution structure of FCV VPg residues 10-76' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kwok Rex N. . 2 Leen Eoin N. . 3 Birtley James R. . 4 Prater Sean N. . 5 Simpson Pete J. . 6 Curry Stephen . . 7 Matthews Steve . . 8 Marchant Jan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 405 "13C chemical shifts" 307 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-04-29 update BMRB 'update entry citation' 2013-03-21 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 19002 'Core Domain (11-85) of the Murine Norovirus VPg protein' stop_ _Original_release_date 2013-02-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structures of the Compact Helical Core Domains of Feline Calicivirus and Murine Norovirus VPg Proteins. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23487472 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Leen Eoin N. . 2 Kwok 'K. Y Rex' . . 3 Birtley James R. . 4 Simpson Peter J. . 5 Subba-Reddy Chennareddy V. . 6 Chaudhry Yasmin . . 7 Sosnovtsev Stanislav V. . 8 Green Kim Y. . 9 Prater Sean N. . 10 Tong Michael . . 11 Young Joanna C. . 12 Chung Liliane M.W. . 13 Marchant Jan . . 14 Roberts Lisa O. . 15 Kao 'C. Cheng' . . 16 Matthews Stephen . . 17 Goodfellow Ian G. . 18 Curry Stephen . . stop_ _Journal_abbreviation 'J. Virol.' _Journal_name_full 'Journal of virology' _Journal_volume 87 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5318 _Page_last 5330 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Core Domain (10-76) of the Feline Calicivirus VPg protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label FCV_VPg_9-76 $FCV_VPg_9-76 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_FCV_VPg_9-76 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FCV_VPg _Molecular_mass 7906.722 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 71 _Mol_residue_sequence ; IGTYRGRGVALTDDEYDEWR EHNASRKLDLSVEDFLMLRH RAALGADDNDAVKFRSWWNS RTKMANDYEDV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 9 ILE 2 10 GLY 3 11 THR 4 12 TYR 5 13 ARG 6 14 GLY 7 15 ARG 8 16 GLY 9 17 VAL 10 18 ALA 11 19 LEU 12 20 THR 13 21 ASP 14 22 ASP 15 23 GLU 16 24 TYR 17 25 ASP 18 26 GLU 19 27 TRP 20 28 ARG 21 29 GLU 22 30 HIS 23 31 ASN 24 32 ALA 25 33 SER 26 34 ARG 27 35 LYS 28 36 LEU 29 37 ASP 30 38 LEU 31 39 SER 32 40 VAL 33 41 GLU 34 42 ASP 35 43 PHE 36 44 LEU 37 45 MET 38 46 LEU 39 47 ARG 40 48 HIS 41 49 ARG 42 50 ALA 43 51 ALA 44 52 LEU 45 53 GLY 46 54 ALA 47 55 ASP 48 56 ASP 49 57 ASN 50 58 ASP 51 59 ALA 52 60 VAL 53 61 LYS 54 62 PHE 55 63 ARG 56 64 SER 57 65 TRP 58 66 TRP 59 67 ASN 60 68 SER 61 69 ARG 62 70 THR 63 71 LYS 64 72 MET 65 73 ALA 66 74 ASN 67 75 ASP 68 76 TYR 69 77 GLU 70 78 ASP 71 79 VAL 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 _Strain _Gene_mnemonic $FCV_VPg_9-76 'Feline calicivirus' 11978 Viruses . Feline calicivirus F9 VPg stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $FCV_VPg_9-76 'recombinant technology' . Escherichia coli Bl21(DE3) pQE30 'Expressed overnight at 22 degrees celcius' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '100-200 uM protein in 20 mM HEPES pH 7, 300 mM NaCl, 1 mM NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $FCV_VPg_9-76 . uM 100 200 '[U-99% 13C; U-99% 15N]' 'sodium chloride' 300 mM . . 'natural abundance' 'HEPES pH7' 20 mM . . 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Protein: 100-200 M in 20 mM HEPES pH 7, 300 mM NaCl, 1 mM NaN3.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $FCV_VPg_9-76 . uM 100 200 '[U-99% 13C; U-99% 15N]' 'sodium chloride' 300 mM . . 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' 'HEPES pH7' 20 mM . . 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Protein: 100-200 M in 20 mM HEPES pH 7, 300 mM NaCl, 1 mM NaN3.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $FCV_VPg_9-76 . uM 100 200 '[U-99% 13C; U-99% 15N]' 'sodium chloride' 300 mM . . 'natural abundance' 'sodium azide' 1 mM . . 'natural abundance' 'HEPES pH7' 20 mM . . 'natural abundance' 'Pf1 phage' 15 mg/mL . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_MARS _Saveframe_category software _Name MARS _Version . loop_ _Vendor _Address _Electronic_address 'Zweckstetter et al., 2004' . http://www3.mpibpc.mpg.de/groups/zweckstetter/_links/software_mars.htm stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CBCACO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CBCACO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_3D_HN(CA)CO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 300 . mM pH 7 . pH pressure 1 . atm temperature 283 . 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' 300 . mM pH 7 . pH pressure 1 . bar temperature 283 . 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' 300 . mM pH 7 . pH pressure 1 . Pa temperature 280 . 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 4.7 internal indirect . . . 0.251449530 water H 1 protons ppm 4.7 internal direct . . . 1 water N 15 protons ppm 4.7 internal 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 HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HBHA(CBCACO)NH' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '3D 1H-13C NOESY' '2D 1H-13C HSQC aromatic' '2D 1H-13C HSQC aliphatic' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name FCV_VPg_9-76 _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 1 ILE H H 8.357 0.000 1 2 9 1 ILE C C 176.695 0.000 1 3 9 1 ILE CA C 61.671 0.000 1 4 9 1 ILE CB C 38.539 0.000 1 5 9 1 ILE N N 122.683 0.000 1 6 10 2 GLY H H 8.484 0.000 1 7 10 2 GLY HA2 H 3.965 0.000 2 8 10 2 GLY HA3 H 3.965 0.000 2 9 10 2 GLY C C 174.507 0.000 1 10 10 2 GLY CA C 45.612 0.000 1 11 10 2 GLY N N 112.082 0.000 1 12 11 3 THR H H 8.010 0.000 1 13 11 3 THR HA H 4.246 0.000 1 14 11 3 THR HB H 4.107 0.000 1 15 11 3 THR HG2 H 1.077 0.000 1 16 11 3 THR C C 174.586 0.000 1 17 11 3 THR CA C 62.246 0.000 1 18 11 3 THR CB C 69.310 0.000 1 19 11 3 THR CG2 C 21.505 0.000 1 20 11 3 THR N N 114.405 0.000 1 21 12 4 TYR H H 8.274 0.000 1 22 12 4 TYR HA H 4.395 0.000 1 23 12 4 TYR HB2 H 2.900 0.000 2 24 12 4 TYR HB3 H 2.900 0.000 2 25 12 4 TYR HD1 H 6.988 0.000 3 26 12 4 TYR HD2 H 6.988 0.000 3 27 12 4 TYR HE1 H 6.740 0.000 3 28 12 4 TYR HE2 H 6.740 0.000 3 29 12 4 TYR C C 176.070 0.000 1 30 12 4 TYR CA C 58.510 0.000 1 31 12 4 TYR CB C 38.584 0.000 1 32 12 4 TYR CD1 C 132.988 0.000 3 33 12 4 TYR CD2 C 132.988 0.000 3 34 12 4 TYR CE1 C 118.288 0.000 3 35 12 4 TYR CE2 C 118.288 0.000 3 36 12 4 TYR N N 123.008 0.000 1 37 13 5 ARG H H 8.371 0.000 1 38 13 5 ARG HA H 4.250 0.000 1 39 13 5 ARG HB2 H 1.602 0.000 2 40 13 5 ARG HB3 H 1.767 0.000 2 41 13 5 ARG HG2 H 1.495 0.000 2 42 13 5 ARG HG3 H 1.636 0.000 2 43 13 5 ARG HD2 H 3.137 0.000 2 44 13 5 ARG HD3 H 3.137 0.000 2 45 13 5 ARG C C 176.829 0.000 1 46 13 5 ARG CA C 56.375 0.000 1 47 13 5 ARG CB C 30.489 0.000 1 48 13 5 ARG CG C 26.959 0.000 1 49 13 5 ARG CD C 43.210 0.000 1 50 13 5 ARG N N 123.852 0.000 1 51 14 6 GLY H H 7.646 0.000 1 52 14 6 GLY HA2 H 3.976 0.000 2 53 14 6 GLY HA3 H 3.976 0.000 2 54 14 6 GLY C C 173.911 0.000 1 55 14 6 GLY CA C 45.167 0.000 1 56 14 6 GLY N N 108.394 0.000 1 57 15 7 ARG H H 8.568 0.000 1 58 15 7 ARG HA H 4.266 0.000 1 59 15 7 ARG HB2 H 1.737 0.000 2 60 15 7 ARG HB3 H 1.849 0.000 2 61 15 7 ARG HG2 H 1.623 0.000 2 62 15 7 ARG HG3 H 1.489 0.000 2 63 15 7 ARG HD2 H 3.104 0.000 2 64 15 7 ARG HD3 H 3.104 0.000 2 65 15 7 ARG C C 177.053 0.000 1 66 15 7 ARG CA C 56.286 0.000 1 67 15 7 ARG CB C 30.578 0.000 1 68 15 7 ARG CG C 27.016 0.000 1 69 15 7 ARG CD C 43.226 0.000 1 70 15 7 ARG N N 121.238 0.000 1 71 16 8 GLY H H 8.525 0.000 1 72 16 8 GLY HA2 H 3.888 0.000 2 73 16 8 GLY HA3 H 3.920 0.000 2 74 16 8 GLY C C 173.911 0.000 1 75 16 8 GLY CA C 45.523 0.000 1 76 16 8 GLY N N 110.085 0.000 1 77 17 9 VAL H H 7.779 0.000 1 78 17 9 VAL HA H 4.049 0.000 1 79 17 9 VAL HB H 1.954 0.000 1 80 17 9 VAL HG1 H 0.823 0.000 2 81 17 9 VAL HG2 H 0.823 0.000 2 82 17 9 VAL C C 175.147 0.000 1 83 17 9 VAL CA C 61.890 0.000 1 84 17 9 VAL CB C 32.713 0.000 1 85 17 9 VAL CG1 C 20.746 0.000 1 86 17 9 VAL CG2 C 20.746 0.000 1 87 17 9 VAL N N 119.300 0.000 1 88 18 10 ALA H H 8.367 0.000 1 89 18 10 ALA HA H 4.334 0.000 1 90 18 10 ALA HB H 1.310 0.000 1 91 18 10 ALA C C 177.082 0.000 1 92 18 10 ALA CA C 52.016 0.000 1 93 18 10 ALA CB C 19.014 0.000 1 94 18 10 ALA N N 128.131 0.000 1 95 19 11 LEU H H 8.160 0.000 1 96 19 11 LEU HA H 4.638 0.000 1 97 19 11 LEU HB2 H 1.510 0.000 2 98 19 11 LEU HB3 H 1.684 0.000 2 99 19 11 LEU HG H 1.649 0.000 1 100 19 11 LEU HD1 H 0.713 0.000 2 101 19 11 LEU HD2 H 0.761 0.000 2 102 19 11 LEU C C 177.058 0.000 1 103 19 11 LEU CA C 54.596 0.000 1 104 19 11 LEU CB C 43.832 0.000 1 105 19 11 LEU CG C 26.926 0.000 1 106 19 11 LEU CD1 C 26.210 0.000 1 107 19 11 LEU CD2 C 24.239 0.000 1 108 19 11 LEU N N 122.503 0.000 1 109 20 12 THR H H 9.098 0.000 1 110 20 12 THR HA H 4.524 0.000 1 111 20 12 THR HB H 4.729 0.000 1 112 20 12 THR HG2 H 1.302 0.000 1 113 20 12 THR C C 177.950 0.000 1 114 20 12 THR CA C 61.001 0.000 1 115 20 12 THR CB C 70.697 0.000 1 116 20 12 THR CG2 C 21.821 0.000 1 117 20 12 THR N N 115.199 0.000 1 118 21 13 ASP H H 8.962 0.000 1 119 21 13 ASP HA H 4.516 0.000 1 120 21 13 ASP HB2 H 2.847 0.000 2 121 21 13 ASP HB3 H 2.685 0.000 2 122 21 13 ASP C C 178.378 0.000 1 123 21 13 ASP CA C 57.798 0.000 1 124 21 13 ASP CB C 39.918 0.000 1 125 21 13 ASP N N 121.413 0.000 1 126 22 14 ASP H H 8.467 0.000 1 127 22 14 ASP HA H 4.556 0.000 1 128 22 14 ASP HB2 H 2.647 0.000 2 129 22 14 ASP HB3 H 2.824 0.000 2 130 22 14 ASP C C 178.869 0.000 1 131 22 14 ASP CA C 57.709 0.000 1 132 22 14 ASP CB C 40.274 0.000 1 133 22 14 ASP N N 117.981 0.000 1 134 23 15 GLU H H 7.933 0.000 1 135 23 15 GLU HA H 4.178 0.000 1 136 23 15 GLU HB2 H 2.537 0.000 2 137 23 15 GLU HB3 H 2.635 0.000 2 138 23 15 GLU HG2 H 2.626 0.000 2 139 23 15 GLU HG3 H 2.873 0.000 2 140 23 15 GLU C C 178.452 0.000 1 141 23 15 GLU CA C 59.667 0.000 1 142 23 15 GLU CB C 30.688 0.000 1 143 23 15 GLU CG C 37.673 0.000 1 144 23 15 GLU N N 120.900 0.000 1 145 24 16 TYR H H 8.539 0.000 1 146 24 16 TYR HA H 4.323 0.000 1 147 24 16 TYR HB2 H 3.090 0.000 2 148 24 16 TYR HB3 H 3.370 0.000 2 149 24 16 TYR HD1 H 7.230 0.000 3 150 24 16 TYR HD2 H 7.230 0.000 3 151 24 16 TYR HE1 H 6.850 0.000 3 152 24 16 TYR HE2 H 6.850 0.000 3 153 24 16 TYR C C 177.589 0.000 1 154 24 16 TYR CA C 62.498 0.000 1 155 24 16 TYR CB C 38.479 0.000 1 156 24 16 TYR CD1 C 132.988 0.000 3 157 24 16 TYR CD2 C 132.988 0.000 3 158 24 16 TYR CE1 C 117.988 0.000 3 159 24 16 TYR CE2 C 117.988 0.000 3 160 24 16 TYR N N 119.764 0.000 1 161 25 17 ASP H H 8.369 0.000 1 162 25 17 ASP HA H 4.476 0.000 1 163 25 17 ASP HB2 H 2.976 0.000 2 164 25 17 ASP HB3 H 2.832 0.000 2 165 25 17 ASP C C 179.078 0.000 1 166 25 17 ASP CA C 57.532 0.000 1 167 25 17 ASP CB C 40.181 0.000 1 168 25 17 ASP N N 119.296 0.000 1 169 26 18 GLU H H 8.356 0.000 1 170 26 18 GLU HA H 4.205 0.000 1 171 26 18 GLU HB2 H 2.540 0.000 2 172 26 18 GLU HB3 H 2.510 0.000 2 173 26 18 GLU C C 177.514 0.000 1 174 26 18 GLU CA C 59.400 0.000 1 175 26 18 GLU CB C 30.777 0.000 1 176 26 18 GLU N N 121.770 0.000 1 177 27 19 TRP H H 8.314 0.000 1 178 27 19 TRP HA H 4.178 0.000 1 179 27 19 TRP HB2 H 2.562 0.000 2 180 27 19 TRP HB3 H 2.567 0.000 2 181 27 19 TRP HD1 H 6.560 0.000 1 182 27 19 TRP HE1 H 9.693 0.000 1 183 27 19 TRP HE3 H 7.330 0.000 1 184 27 19 TRP HZ2 H 7.420 0.000 1 185 27 19 TRP HZ3 H 6.960 0.000 1 186 27 19 TRP HH2 H 7.170 0.000 1 187 27 19 TRP C C 177.873 0.000 1 188 27 19 TRP CA C 59.885 0.000 1 189 27 19 TRP CB C 30.578 0.000 1 190 27 19 TRP CD1 C 125.988 0.000 1 191 27 19 TRP CE3 C 120.988 0.000 1 192 27 19 TRP CZ2 C 113.588 0.000 1 193 27 19 TRP CZ3 C 120.988 0.000 1 194 27 19 TRP CH2 C 124.288 0.000 1 195 27 19 TRP N N 122.248 0.000 1 196 27 19 TRP NE1 N 129.200 0.000 1 197 28 20 ARG H H 7.974 0.000 1 198 28 20 ARG HA H 3.070 0.000 1 199 28 20 ARG HB2 H 1.550 0.000 2 200 28 20 ARG HB3 H 1.709 0.000 2 201 28 20 ARG HG2 H 1.105 0.000 2 202 28 20 ARG HG3 H 1.430 0.000 2 203 28 20 ARG HD2 H 2.736 0.000 2 204 28 20 ARG HD3 H 2.736 0.000 2 205 28 20 ARG HE H 6.850 0.000 1 206 28 20 ARG C C 179.775 0.000 1 207 28 20 ARG CA C 58.421 0.000 1 208 28 20 ARG CB C 29.734 0.000 1 209 28 20 ARG CG C 26.867 0.000 1 210 28 20 ARG CD C 43.001 0.000 1 211 28 20 ARG N N 117.274 0.000 1 212 28 20 ARG NE N 83.720 0.000 1 213 29 21 GLU H H 8.591 0.000 1 214 29 21 GLU HA H 4.049 0.000 1 215 29 21 GLU HB2 H 2.315 0.000 2 216 29 21 GLU HB3 H 2.317 0.000 2 217 29 21 GLU HG2 H 2.433 0.000 2 218 29 21 GLU HG3 H 2.557 0.000 2 219 29 21 GLU C C 178.720 0.000 1 220 29 21 GLU CA C 58.955 0.000 1 221 29 21 GLU CB C 29.511 0.000 1 222 29 21 GLU CG C 36.271 0.000 1 223 29 21 GLU N N 121.770 0.000 1 224 30 22 HIS H H 8.723 0.000 1 225 30 22 HIS HA H 3.135 0.000 1 226 30 22 HIS HB2 H 2.604 0.000 2 227 30 22 HIS HB3 H 2.856 0.000 2 228 30 22 HIS HD2 H 5.790 0.000 1 229 30 22 HIS HE1 H 7.350 0.000 1 230 30 22 HIS C C 176.308 0.000 1 231 30 22 HIS CA C 60.253 0.000 1 232 30 22 HIS CB C 27.869 0.000 1 233 30 22 HIS CD2 C 129.188 0.000 1 234 30 22 HIS CE1 C 136.288 0.000 1 235 30 22 HIS N N 121.863 0.000 1 236 31 23 ASN H H 7.405 0.000 1 237 31 23 ASN HA H 4.056 0.000 1 238 31 23 ASN HB2 H 2.226 0.000 2 239 31 23 ASN HB3 H 2.749 0.000 2 240 31 23 ASN C C 178.035 0.000 1 241 31 23 ASN CA C 55.179 0.000 1 242 31 23 ASN CB C 36.823 0.000 1 243 31 23 ASN N N 117.257 0.000 1 244 32 24 ALA H H 7.905 0.000 1 245 32 24 ALA HA H 4.065 0.000 1 246 32 24 ALA HB H 1.390 0.000 1 247 32 24 ALA C C 180.463 0.000 1 248 32 24 ALA CA C 54.685 0.000 1 249 32 24 ALA CB C 18.213 0.000 1 250 32 24 ALA N N 120.650 0.000 1 251 33 25 SER H H 8.569 0.000 1 252 33 25 SER HA H 4.205 0.000 1 253 33 25 SER HB2 H 3.996 0.000 2 254 33 25 SER HB3 H 4.138 0.000 2 255 33 25 SER CA C 61.074 0.000 1 256 33 25 SER CB C 63.834 0.000 1 257 33 25 SER N N 112.890 0.000 1 258 34 26 ARG HA H 4.161 0.000 1 259 34 26 ARG HB2 H 1.750 0.000 2 260 34 26 ARG HG2 H 1.040 0.000 2 261 34 26 ARG HD2 H 2.350 0.000 2 262 34 26 ARG HD3 H 2.460 0.000 2 263 34 26 ARG C C 174.641 0.000 1 264 34 26 ARG CA C 56.019 0.000 1 265 34 26 ARG CG C 26.700 0.000 1 266 34 26 ARG CD C 43.500 0.000 1 267 35 27 LYS H H 7.492 0.000 1 268 35 27 LYS HA H 3.888 0.000 1 269 35 27 LYS HB2 H 1.795 0.000 2 270 35 27 LYS HB3 H 2.024 0.000 2 271 35 27 LYS HG2 H 1.315 0.000 2 272 35 27 LYS HG3 H 1.315 0.000 2 273 35 27 LYS HD2 H 1.670 0.000 2 274 35 27 LYS HD3 H 1.670 0.000 2 275 35 27 LYS HE2 H 2.977 0.000 2 276 35 27 LYS HE3 H 2.977 0.000 2 277 35 27 LYS C C 175.501 0.000 1 278 35 27 LYS CA C 57.087 0.000 1 279 35 27 LYS CB C 28.710 0.000 1 280 35 27 LYS CG C 24.909 0.000 1 281 35 27 LYS CD C 29.866 0.000 1 282 35 27 LYS CE C 42.486 0.000 1 283 35 27 LYS N N 117.509 0.000 1 284 36 28 LEU H H 8.165 0.000 1 285 36 28 LEU HA H 4.595 0.000 1 286 36 28 LEU HB2 H 1.390 0.000 2 287 36 28 LEU HB3 H 1.410 0.000 2 288 36 28 LEU HG H 1.328 0.000 1 289 36 28 LEU HD1 H 0.817 0.000 2 290 36 28 LEU HD2 H 0.646 0.000 2 291 36 28 LEU C C 175.281 0.000 1 292 36 28 LEU CA C 52.791 0.000 1 293 36 28 LEU CB C 46.374 0.000 1 294 36 28 LEU CG C 26.150 0.000 1 295 36 28 LEU CD1 C 22.538 0.000 1 296 36 28 LEU CD2 C 25.700 0.000 1 297 36 28 LEU N N 118.727 0.000 1 298 37 29 ASP H H 8.403 0.000 1 299 37 29 ASP HA H 4.740 0.000 1 300 37 29 ASP HB2 H 2.333 0.000 2 301 37 29 ASP HB3 H 2.574 0.000 2 302 37 29 ASP C C 175.921 0.000 1 303 37 29 ASP CA C 52.791 0.000 1 304 37 29 ASP CB C 41.300 0.000 1 305 37 29 ASP N N 121.035 0.000 1 306 38 30 LEU H H 7.515 0.000 1 307 38 30 LEU HA H 4.661 0.000 1 308 38 30 LEU HB2 H 2.045 0.000 2 309 38 30 LEU HB3 H 1.945 0.000 2 310 38 30 LEU HG H 1.107 0.000 1 311 38 30 LEU HD1 H 1.049 0.000 2 312 38 30 LEU HD2 H 1.016 0.000 2 313 38 30 LEU C C 180.209 0.000 1 314 38 30 LEU CA C 55.308 0.000 1 315 38 30 LEU CB C 43.210 0.000 1 316 38 30 LEU CG C 26.657 0.000 1 317 38 30 LEU CD1 C 23.132 0.000 1 318 38 30 LEU CD2 C 22.585 0.000 1 319 38 30 LEU N N 119.070 0.000 1 320 39 31 SER H H 9.706 0.000 1 321 39 31 SER HA H 4.663 0.000 1 322 39 31 SER HB2 H 4.191 0.000 2 323 39 31 SER HB3 H 4.433 0.000 2 324 39 31 SER C C 174.730 0.000 1 325 39 31 SER CA C 57.343 0.000 1 326 39 31 SER CB C 64.879 0.000 1 327 39 31 SER N N 122.093 0.000 1 328 40 32 VAL H H 8.742 0.000 1 329 40 32 VAL HA H 2.668 0.000 1 330 40 32 VAL HB H 0.886 0.000 1 331 40 32 VAL HG1 H 0.428 0.000 2 332 40 32 VAL HG2 H -0.113 0.000 2 333 40 32 VAL C C 177.187 0.000 1 334 40 32 VAL CA C 66.372 0.000 1 335 40 32 VAL CB C 30.853 0.000 1 336 40 32 VAL CG1 C 21.108 0.000 1 337 40 32 VAL CG2 C 21.194 0.000 1 338 40 32 VAL N N 122.917 0.000 1 339 41 33 GLU H H 8.725 0.000 1 340 41 33 GLU HA H 3.815 0.000 1 341 41 33 GLU HB2 H 1.852 0.000 2 342 41 33 GLU HB3 H 1.954 0.000 2 343 41 33 GLU HG2 H 2.142 0.000 2 344 41 33 GLU HG3 H 2.375 0.000 2 345 41 33 GLU C C 179.108 0.000 1 346 41 33 GLU CA C 60.734 0.000 1 347 41 33 GLU CB C 28.888 0.000 1 348 41 33 GLU CG C 36.957 0.000 1 349 41 33 GLU N N 118.661 0.000 1 350 42 34 ASP H H 7.979 0.000 1 351 42 34 ASP HA H 4.424 0.000 1 352 42 34 ASP HB2 H 2.623 0.000 2 353 42 34 ASP HB3 H 2.891 0.000 2 354 42 34 ASP C C 179.703 0.000 1 355 42 34 ASP CA C 57.443 0.000 1 356 42 34 ASP CB C 40.007 0.000 1 357 42 34 ASP N N 120.291 0.000 1 358 43 35 PHE H H 8.656 0.000 1 359 43 35 PHE HA H 4.010 0.000 1 360 43 35 PHE HB2 H 3.301 0.000 2 361 43 35 PHE HB3 H 3.317 0.000 2 362 43 35 PHE HD1 H 6.890 0.000 3 363 43 35 PHE HD2 H 6.890 0.000 3 364 43 35 PHE HE1 H 7.240 0.000 3 365 43 35 PHE HE2 H 7.240 0.000 3 366 43 35 PHE HZ H 7.680 0.000 1 367 43 35 PHE C C 175.459 0.000 1 368 43 35 PHE CA C 61.148 0.000 1 369 43 35 PHE CB C 39.733 0.000 1 370 43 35 PHE CD1 C 132.788 0.000 3 371 43 35 PHE CD2 C 132.788 0.000 3 372 43 35 PHE CE1 C 131.088 0.000 3 373 43 35 PHE CE2 C 131.088 0.000 3 374 43 35 PHE CZ C 130.188 0.000 1 375 43 35 PHE N N 123.091 0.000 1 376 44 36 LEU H H 8.702 0.000 1 377 44 36 LEU HA H 3.430 0.000 1 378 44 36 LEU HB2 H 1.218 0.000 2 379 44 36 LEU HB3 H 1.781 0.000 2 380 44 36 LEU HG H 1.887 0.000 1 381 44 36 LEU HD1 H 0.731 0.000 2 382 44 36 LEU HD2 H 0.772 0.000 2 383 44 36 LEU C C 180.537 0.000 1 384 44 36 LEU CA C 57.716 0.000 1 385 44 36 LEU CB C 41.225 0.000 1 386 44 36 LEU CG C 26.487 0.000 1 387 44 36 LEU CD1 C 26.120 0.000 1 388 44 36 LEU CD2 C 21.911 0.000 1 389 44 36 LEU N N 119.965 0.000 1 390 45 37 MET H H 7.829 0.000 1 391 45 37 MET HA H 4.117 0.000 1 392 45 37 MET HB2 H 2.082 0.000 2 393 45 37 MET HB3 H 2.082 0.000 2 394 45 37 MET HG2 H 2.501 0.000 2 395 45 37 MET HG3 H 2.654 0.000 2 396 45 37 MET C C 178.274 0.000 1 397 45 37 MET CA C 58.421 0.000 1 398 45 37 MET CB C 32.268 0.000 1 399 45 37 MET CG C 32.446 0.000 1 400 45 37 MET N N 118.100 0.000 1 401 46 38 LEU H H 7.659 0.000 1 402 46 38 LEU HA H 3.842 0.000 1 403 46 38 LEU HB2 H 1.358 0.000 2 404 46 38 LEU HB3 H 1.567 0.000 2 405 46 38 LEU HG H 1.128 0.000 1 406 46 38 LEU HD1 H 0.837 0.000 2 407 46 38 LEU HD2 H 0.712 0.000 2 408 46 38 LEU C C 176.531 0.000 1 409 46 38 LEU CA C 57.618 0.000 1 410 46 38 LEU CB C 41.793 0.000 1 411 46 38 LEU CG C 26.745 0.000 1 412 46 38 LEU CD1 C 26.568 0.000 1 413 46 38 LEU CD2 C 22.200 0.000 1 414 46 38 LEU N N 123.359 0.000 1 415 47 39 ARG H H 7.955 0.000 1 416 47 39 ARG HA H 2.751 0.000 1 417 47 39 ARG HB2 H 0.733 0.000 2 418 47 39 ARG HB3 H 1.103 0.000 2 419 47 39 ARG HG2 H 1.153 0.000 2 420 47 39 ARG HG3 H 1.198 0.000 2 421 47 39 ARG HD2 H 2.774 0.000 2 422 47 39 ARG HD3 H 2.774 0.000 2 423 47 39 ARG HE H 7.901 0.000 1 424 47 39 ARG C C 178.363 0.000 1 425 47 39 ARG CA C 58.004 0.000 1 426 47 39 ARG CB C 30.107 0.000 1 427 47 39 ARG CG C 26.478 0.000 1 428 47 39 ARG CD C 44.211 0.000 1 429 47 39 ARG N N 118.271 0.000 1 430 47 39 ARG NE N 84.584 0.000 1 431 48 40 HIS H H 7.609 0.000 1 432 48 40 HIS HA H 4.225 0.000 1 433 48 40 HIS HB2 H 3.119 0.000 2 434 48 40 HIS HB3 H 3.119 0.000 2 435 48 40 HIS HD2 H 6.970 0.000 1 436 48 40 HIS HE2 H 7.850 0.000 1 437 48 40 HIS C C 177.097 0.000 1 438 48 40 HIS CA C 59.311 0.000 1 439 48 40 HIS CB C 30.578 0.000 1 440 48 40 HIS CD2 C 119.188 0.000 1 441 48 40 HIS CE1 C 137.988 0.000 1 442 48 40 HIS N N 117.915 0.000 1 443 49 41 ARG H H 7.980 0.000 1 444 49 41 ARG HA H 3.978 0.000 1 445 49 41 ARG HB2 H 1.720 0.000 2 446 49 41 ARG HB3 H 1.881 0.000 2 447 49 41 ARG HG2 H 1.463 0.000 2 448 49 41 ARG HG3 H 1.868 0.000 2 449 49 41 ARG HD2 H 2.978 0.000 2 450 49 41 ARG HD3 H 3.266 0.000 2 451 49 41 ARG HE H 8.520 0.000 1 452 49 41 ARG C C 179.242 0.000 1 453 49 41 ARG CA C 59.059 0.000 1 454 49 41 ARG CB C 28.690 0.000 1 455 49 41 ARG CG C 28.180 0.000 1 456 49 41 ARG CD C 42.689 0.000 1 457 49 41 ARG N N 116.831 0.000 1 458 49 41 ARG NE N 85.017 0.000 1 459 50 42 ALA H H 8.734 0.000 1 460 50 42 ALA HA H 3.980 0.000 1 461 50 42 ALA HB H 1.498 0.000 1 462 50 42 ALA C C 181.207 0.000 1 463 50 42 ALA CA C 55.041 0.000 1 464 50 42 ALA CB C 19.192 0.000 1 465 50 42 ALA N N 122.916 0.000 1 466 51 43 ALA H H 7.861 0.000 1 467 51 43 ALA HA H 4.113 0.000 1 468 51 43 ALA HB H 1.400 0.000 1 469 51 43 ALA C C 179.033 0.000 1 470 51 43 ALA CA C 54.582 0.000 1 471 51 43 ALA CB C 18.019 0.000 1 472 51 43 ALA N N 122.005 0.000 1 473 52 44 LEU H H 7.277 0.000 1 474 52 44 LEU HA H 4.258 0.000 1 475 52 44 LEU HB2 H 1.610 0.000 2 476 52 44 LEU HB3 H 1.623 0.000 2 477 52 44 LEU HG H 1.477 0.000 1 478 52 44 LEU HD1 H 0.580 0.000 2 479 52 44 LEU HD2 H 0.703 0.000 2 480 52 44 LEU C C 177.842 0.000 1 481 52 44 LEU CA C 54.623 0.000 1 482 52 44 LEU CB C 41.609 0.000 1 483 52 44 LEU CG C 26.478 0.000 1 484 52 44 LEU CD1 C 24.956 0.000 1 485 52 44 LEU CD2 C 22.538 0.000 1 486 52 44 LEU N N 117.205 0.000 1 487 53 45 GLY H H 7.616 0.000 1 488 53 45 GLY HA2 H 3.662 0.000 2 489 53 45 GLY HA3 H 4.168 0.000 2 490 53 45 GLY C C 174.745 0.000 1 491 53 45 GLY CA C 45.523 0.000 1 492 53 45 GLY N N 105.824 0.000 1 493 54 46 ALA H H 7.637 0.000 1 494 54 46 ALA HA H 4.227 0.000 1 495 54 46 ALA HB H 1.306 0.000 1 496 54 46 ALA C C 178.035 0.000 1 497 54 46 ALA CA C 53.440 0.000 1 498 54 46 ALA CB C 19.725 0.000 1 499 54 46 ALA N N 122.086 0.000 1 500 55 47 ASP H H 8.540 0.000 1 501 55 47 ASP HA H 4.746 0.000 1 502 55 47 ASP HB2 H 2.622 0.000 2 503 55 47 ASP HB3 H 2.836 0.000 2 504 55 47 ASP C C 176.129 0.000 1 505 55 47 ASP CA C 52.995 0.000 1 506 55 47 ASP CB C 41.342 0.000 1 507 55 47 ASP N N 118.303 0.000 1 508 56 48 ASP H H 7.469 0.000 1 509 56 48 ASP HA H 4.613 0.000 1 510 56 48 ASP HB2 H 2.695 0.000 2 511 56 48 ASP HB3 H 2.889 0.000 2 512 56 48 ASP C C 175.638 0.000 1 513 56 48 ASP CA C 53.529 0.000 1 514 56 48 ASP CB C 42.053 0.000 1 515 56 48 ASP N N 116.381 0.000 1 516 57 49 ASN H H 9.033 0.000 1 517 57 49 ASN HA H 4.331 0.000 1 518 57 49 ASN HB2 H 2.794 0.000 2 519 57 49 ASN HB3 H 2.892 0.000 2 520 57 49 ASN HD21 H 7.855 0.000 2 521 57 49 ASN HD22 H 7.112 0.000 2 522 57 49 ASN C C 176.963 0.000 1 523 57 49 ASN CA C 57.354 0.000 1 524 57 49 ASN CB C 39.296 0.000 1 525 57 49 ASN N N 118.913 0.000 1 526 57 49 ASN ND2 N 113.940 0.000 1 527 58 50 ASP H H 8.519 0.000 1 528 58 50 ASP HA H 4.485 0.000 1 529 58 50 ASP HB2 H 2.526 0.000 2 530 58 50 ASP HB3 H 2.615 0.000 2 531 58 50 ASP C C 178.944 0.000 1 532 58 50 ASP CA C 57.621 0.000 1 533 58 50 ASP CB C 40.007 0.000 1 534 58 50 ASP N N 117.610 0.000 1 535 59 51 ALA H H 8.067 0.000 1 536 59 51 ALA HA H 3.978 0.000 1 537 59 51 ALA HB H 1.303 0.000 1 538 59 51 ALA C C 178.974 0.000 1 539 59 51 ALA CA C 55.752 0.000 1 540 59 51 ALA CB C 19.103 0.000 1 541 59 51 ALA N N 126.800 0.000 1 542 60 52 VAL H H 8.370 0.000 1 543 60 52 VAL HA H 3.589 0.000 1 544 60 52 VAL HB H 2.204 0.000 1 545 60 52 VAL HG1 H 1.002 0.000 2 546 60 52 VAL HG2 H 0.984 0.000 2 547 60 52 VAL C C 179.934 0.000 1 548 60 52 VAL CA C 66.745 0.000 1 549 60 52 VAL CB C 32.121 0.000 1 550 60 52 VAL CG1 C 22.717 0.000 1 551 60 52 VAL CG2 C 21.015 0.000 1 552 60 52 VAL N N 119.673 0.000 1 553 61 53 LYS H H 8.383 0.000 1 554 61 53 LYS HA H 4.202 0.000 1 555 61 53 LYS HB2 H 1.893 0.000 2 556 61 53 LYS HB3 H 2.059 0.000 2 557 61 53 LYS HG2 H 1.594 0.000 2 558 61 53 LYS HG3 H 1.786 0.000 2 559 61 53 LYS HD2 H 1.725 0.000 2 560 61 53 LYS HD3 H 1.725 0.000 2 561 61 53 LYS HE2 H 3.010 0.000 2 562 61 53 LYS HE3 H 3.010 0.000 2 563 61 53 LYS C C 180.135 0.000 1 564 61 53 LYS CA C 59.437 0.000 1 565 61 53 LYS CB C 32.357 0.000 1 566 61 53 LYS CG C 25.862 0.000 1 567 61 53 LYS CD C 29.105 0.000 1 568 61 53 LYS CE C 42.241 0.000 1 569 61 53 LYS N N 119.673 0.000 1 570 62 54 PHE H H 8.510 0.000 1 571 62 54 PHE HA H 4.334 0.000 1 572 62 54 PHE HB2 H 3.200 0.000 2 573 62 54 PHE HB3 H 3.200 0.000 2 574 62 54 PHE HD1 H 7.000 0.000 3 575 62 54 PHE HD2 H 7.000 0.000 3 576 62 54 PHE HE1 H 7.140 0.000 3 577 62 54 PHE HE2 H 7.140 0.000 3 578 62 54 PHE C C 177.038 0.000 1 579 62 54 PHE CA C 62.691 0.000 1 580 62 54 PHE CB C 39.207 0.000 1 581 62 54 PHE CD1 C 131.088 0.000 3 582 62 54 PHE CD2 C 131.088 0.000 3 583 62 54 PHE CE1 C 129.288 0.000 3 584 62 54 PHE CE2 C 129.288 0.000 3 585 62 54 PHE N N 122.324 0.000 1 586 63 55 ARG H H 8.724 0.000 1 587 63 55 ARG HA H 4.074 0.000 1 588 63 55 ARG HB2 H 1.980 0.000 2 589 63 55 ARG HB3 H 2.164 0.000 2 590 63 55 ARG HG2 H 1.631 0.000 2 591 63 55 ARG HG3 H 2.062 0.000 2 592 63 55 ARG HD2 H 3.269 0.000 2 593 63 55 ARG HD3 H 3.567 0.000 2 594 63 55 ARG HE H 7.650 0.000 1 595 63 55 ARG C C 178.586 0.000 1 596 63 55 ARG CA C 61.179 0.000 1 597 63 55 ARG CB C 30.756 0.000 1 598 63 55 ARG CG C 29.434 0.000 1 599 63 55 ARG CD C 43.764 0.000 1 600 63 55 ARG N N 119.741 0.000 1 601 63 55 ARG NE N 83.817 0.000 1 602 64 56 SER H H 8.224 0.000 1 603 64 56 SER HA H 4.324 0.000 1 604 64 56 SER HB2 H 4.024 0.000 2 605 64 56 SER HB3 H 4.024 0.000 2 606 64 56 SER C C 177.297 0.000 1 607 64 56 SER CA C 61.550 0.000 1 608 64 56 SER CB C 62.316 0.000 1 609 64 56 SER N N 113.962 0.000 1 610 65 57 TRP H H 8.054 0.000 1 611 65 57 TRP HA H 4.153 0.000 1 612 65 57 TRP HB2 H 3.301 0.000 2 613 65 57 TRP HB3 H 3.591 0.000 2 614 65 57 TRP HD1 H 7.344 0.000 1 615 65 57 TRP HE1 H 10.220 0.000 1 616 65 57 TRP HE3 H 7.120 0.000 1 617 65 57 TRP HZ2 H 7.310 0.000 1 618 65 57 TRP HZ3 H 7.270 0.000 1 619 65 57 TRP HH2 H 7.390 0.000 1 620 65 57 TRP C C 178.318 0.000 1 621 65 57 TRP CA C 61.712 0.000 1 622 65 57 TRP CB C 27.287 0.000 1 623 65 57 TRP CD1 C 128.088 0.000 1 624 65 57 TRP CE3 C 120.988 0.000 1 625 65 57 TRP CZ2 C 113.888 0.000 1 626 65 57 TRP CZ3 C 122.088 0.000 1 627 65 57 TRP CH2 C 124.288 0.000 1 628 65 57 TRP N N 123.490 0.000 1 629 65 57 TRP NE1 N 130.800 0.000 1 630 66 58 TRP H H 9.333 0.000 1 631 66 58 TRP HA H 3.088 0.000 1 632 66 58 TRP HB2 H 3.166 0.000 2 633 66 58 TRP HB3 H 2.901 0.000 2 634 66 58 TRP HD1 H 7.190 0.000 1 635 66 58 TRP HE1 H 10.310 0.000 1 636 66 58 TRP HE3 H 7.490 0.000 1 637 66 58 TRP HZ2 H 7.500 0.000 1 638 66 58 TRP HZ3 H 7.180 0.000 1 639 66 58 TRP HH2 H 7.310 0.000 1 640 66 58 TRP C C 178.959 0.000 1 641 66 58 TRP CA C 60.253 0.000 1 642 66 58 TRP CB C 29.510 0.000 1 643 66 58 TRP CD1 C 126.488 0.000 1 644 66 58 TRP CE3 C 120.588 0.000 1 645 66 58 TRP CZ2 C 114.988 0.000 1 646 66 58 TRP CZ3 C 121.588 0.000 1 647 66 58 TRP CH2 C 124.788 0.000 1 648 66 58 TRP N N 122.351 0.000 1 649 66 58 TRP NE1 N 130.100 0.000 1 650 67 59 ASN H H 8.586 0.000 1 651 67 59 ASN HA H 4.376 0.000 1 652 67 59 ASN HB2 H 2.867 0.000 2 653 67 59 ASN HB3 H 2.867 0.000 2 654 67 59 ASN HD21 H 7.660 0.000 2 655 67 59 ASN HD22 H 7.151 0.000 2 656 67 59 ASN C C 176.591 0.000 1 657 67 59 ASN CA C 55.308 0.000 1 658 67 59 ASN CB C 38.495 0.000 1 659 67 59 ASN N N 115.529 0.000 1 660 67 59 ASN ND2 N 112.770 0.000 1 661 68 60 SER H H 7.600 0.000 1 662 68 60 SER HA H 4.332 0.000 1 663 68 60 SER HB2 H 3.909 0.000 2 664 68 60 SER HB3 H 3.909 0.000 2 665 68 60 SER C C 174.581 0.000 1 666 68 60 SER CA C 59.578 0.000 1 667 68 60 SER CB C 63.670 0.000 1 668 68 60 SER N N 114.677 0.000 1 669 69 61 ARG H H 6.992 0.000 1 670 69 61 ARG HA H 3.879 0.000 1 671 69 61 ARG HB2 H 1.101 0.000 2 672 69 61 ARG HB3 H 1.326 0.000 2 673 69 61 ARG HG2 H 0.903 0.000 2 674 69 61 ARG HG3 H 0.938 0.000 2 675 69 61 ARG HD2 H 1.920 0.000 2 676 69 61 ARG HD3 H 1.947 0.000 2 677 69 61 ARG HE H 7.220 0.000 1 678 69 61 ARG C C 176.963 0.000 1 679 69 61 ARG CA C 57.087 0.000 1 680 69 61 ARG CB C 29.955 0.000 1 681 69 61 ARG CG C 26.030 0.000 1 682 69 61 ARG CD C 42.599 0.000 1 683 69 61 ARG N N 121.618 0.000 1 684 69 61 ARG NE N 84.584 0.000 1 685 70 62 THR H H 7.860 0.000 1 686 70 62 THR HA H 4.030 0.000 1 687 70 62 THR HB H 3.995 0.000 1 688 70 62 THR HG2 H 0.962 0.000 1 689 70 62 THR C C 174.506 0.000 1 690 70 62 THR CA C 62.513 0.000 1 691 70 62 THR CB C 69.378 0.000 1 692 70 62 THR CG2 C 21.373 0.000 1 693 70 62 THR N N 114.140 0.000 1 694 71 63 LYS H H 8.051 0.000 1 695 71 63 LYS HA H 4.187 0.000 1 696 71 63 LYS HB2 H 1.691 0.000 2 697 71 63 LYS HB3 H 1.757 0.000 2 698 71 63 LYS HG2 H 1.315 0.000 2 699 71 63 LYS HG3 H 1.315 0.000 2 700 71 63 LYS HD2 H 1.574 0.000 2 701 71 63 LYS HD3 H 1.574 0.000 2 702 71 63 LYS HE2 H 2.890 0.000 2 703 71 63 LYS HE3 H 2.890 0.000 2 704 71 63 LYS C C 176.531 0.000 1 705 71 63 LYS CA C 56.286 0.000 1 706 71 63 LYS CB C 32.624 0.000 1 707 71 63 LYS CG C 24.687 0.000 1 708 71 63 LYS CD C 28.986 0.000 1 709 71 63 LYS CE C 42.151 0.000 1 710 71 63 LYS N N 123.490 0.000 1 711 72 64 MET H H 8.305 0.000 1 712 72 64 MET HA H 4.376 0.000 1 713 72 64 MET HB2 H 1.951 0.000 2 714 72 64 MET HB3 H 2.022 0.000 2 715 72 64 MET HG2 H 2.458 0.000 2 716 72 64 MET HG3 H 2.540 0.000 2 717 72 64 MET C C 176.115 0.000 1 718 72 64 MET CA C 55.397 0.000 1 719 72 64 MET CB C 32.446 0.000 1 720 72 64 MET CG C 32.121 0.000 1 721 72 64 MET N N 121.388 0.000 1 722 73 65 ALA H H 8.272 0.000 1 723 73 65 ALA HA H 4.229 0.000 1 724 73 65 ALA HB H 1.366 0.000 1 725 73 65 ALA C C 177.499 0.000 1 726 73 65 ALA CA C 52.639 0.000 1 727 73 65 ALA CB C 19.103 0.000 1 728 73 65 ALA N N 124.890 0.000 1 729 74 66 ASN H H 8.408 0.000 1 730 74 66 ASN HA H 4.630 0.000 1 731 74 66 ASN HB2 H 2.677 0.000 2 732 74 66 ASN HB3 H 2.677 0.000 2 733 74 66 ASN HD21 H 7.645 0.000 2 734 74 66 ASN HD22 H 6.947 0.000 2 735 74 66 ASN C C 174.893 0.000 1 736 74 66 ASN CA C 53.084 0.000 1 737 74 66 ASN CB C 39.118 0.000 1 738 74 66 ASN N N 117.940 0.000 1 739 74 66 ASN ND2 N 113.160 0.000 1 740 75 67 ASP H H 8.298 0.000 1 741 75 67 ASP HA H 4.542 0.000 1 742 75 67 ASP HB2 H 2.553 0.000 2 743 75 67 ASP HB3 H 2.744 0.000 2 744 75 67 ASP C C 175.861 0.000 1 745 75 67 ASP CA C 54.240 0.000 1 746 75 67 ASP CB C 41.075 0.000 1 747 75 67 ASP N N 120.439 0.000 1 748 76 68 TYR H H 8.040 0.000 1 749 76 68 TYR HA H 4.513 0.000 1 750 76 68 TYR HB2 H 2.970 0.000 2 751 76 68 TYR HB3 H 3.050 0.000 2 752 76 68 TYR HD1 H 7.080 0.000 3 753 76 68 TYR HD2 H 7.080 0.000 3 754 76 68 TYR HE1 H 6.800 0.000 3 755 76 68 TYR HE2 H 6.800 0.000 3 756 76 68 TYR C C 175.608 0.000 1 757 76 68 TYR CA C 57.887 0.000 1 758 76 68 TYR CB C 38.584 0.000 1 759 76 68 TYR CD1 C 132.988 0.000 3 760 76 68 TYR CD2 C 132.988 0.000 3 761 76 68 TYR CE1 C 117.988 0.000 3 762 76 68 TYR CE2 C 117.988 0.000 3 763 76 68 TYR N N 119.772 0.000 1 764 77 69 GLU H H 8.194 0.000 1 765 77 69 GLU HA H 4.242 0.000 1 766 77 69 GLU HB2 H 1.849 0.000 2 767 77 69 GLU HB3 H 1.981 0.000 2 768 77 69 GLU HG2 H 2.174 0.000 2 769 77 69 GLU HG3 H 2.197 0.000 2 770 77 69 GLU C C 175.698 0.000 1 771 77 69 GLU CA C 56.108 0.000 1 772 77 69 GLU CB C 30.667 0.000 1 773 77 69 GLU CG C 36.240 0.000 1 774 77 69 GLU N N 121.978 0.000 1 775 78 70 ASP H H 8.419 0.000 1 776 78 70 ASP HA H 4.634 0.000 1 777 78 70 ASP HB2 H 2.561 0.000 2 778 78 70 ASP HB3 H 2.744 0.000 2 779 78 70 ASP C C 175.117 0.000 1 780 78 70 ASP CA C 54.329 0.000 1 781 78 70 ASP CB C 41.164 0.000 1 782 78 70 ASP N N 122.746 0.000 1 783 79 71 VAL H H 7.713 0.000 1 784 79 71 VAL HA H 4.033 0.000 1 785 79 71 VAL HB H 2.072 0.000 1 786 79 71 VAL HG1 H 0.872 0.000 2 787 79 71 VAL HG2 H 0.854 0.000 2 788 79 71 VAL C C 181.252 0.000 1 789 79 71 VAL CA C 63.387 0.000 1 790 79 71 VAL CB C 33.092 0.000 1 791 79 71 VAL CG1 C 21.821 0.000 1 792 79 71 VAL CG2 C 20.030 0.000 1 793 79 71 VAL N N 124.050 0.000 1 stop_ save_