data_19498 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; gp1.2 ; _BMRB_accession_number 19498 _BMRB_flat_file_name bmr19498.str _Entry_type original _Submission_date 2013-09-16 _Accession_date 2013-09-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mueller Geoffrey . . 2 London Robert . . 3 Schaaper Roel . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 406 "13C chemical shifts" 266 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-04-18 original BMRB . stop_ _Original_release_date 2016-04-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The bacteriophage T7 encoded inhibitor (gp1.2) of E. coli dGTP triphosphohydrolase ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Singh Deepa . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'bacteriophage T7 encoded inhibitor (gp1.2)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'bacteriophage T7 encoded inhibitor (gp1.2)' $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 20389.061 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 170 _Mol_residue_sequence ; MGRLYSGNLAAFKAATNKLF QLDLAVIYDDWYDAYTRKDC IRLRIEDRSGNLIDTSTFYH HDEDVLFNMCTDWLNHMYDQ LKDWKMGRLYSGNLAAFKAA TNKLFQLDLAVIYDDWYDAY TRKDCIRLRIEDRSGNLIDT STFYHHDEDVLFNMCTDWLN HMYDQLKDWK ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 ARG 4 LEU 5 TYR 6 SER 7 GLY 8 ASN 9 LEU 10 ALA 11 ALA 12 PHE 13 LYS 14 ALA 15 ALA 16 THR 17 ASN 18 LYS 19 LEU 20 PHE 21 GLN 22 LEU 23 ASP 24 LEU 25 ALA 26 VAL 27 ILE 28 TYR 29 ASP 30 ASP 31 TRP 32 TYR 33 ASP 34 ALA 35 TYR 36 THR 37 ARG 38 LYS 39 ASP 40 CYS 41 ILE 42 ARG 43 LEU 44 ARG 45 ILE 46 GLU 47 ASP 48 ARG 49 SER 50 GLY 51 ASN 52 LEU 53 ILE 54 ASP 55 THR 56 SER 57 THR 58 PHE 59 TYR 60 HIS 61 HIS 62 ASP 63 GLU 64 ASP 65 VAL 66 LEU 67 PHE 68 ASN 69 MET 70 CYS 71 THR 72 ASP 73 TRP 74 LEU 75 ASN 76 HIS 77 MET 78 TYR 79 ASP 80 GLN 81 LEU 82 LYS 83 ASP 84 TRP 85 LYS 86 MET 87 GLY 88 ARG 89 LEU 90 TYR 91 SER 92 GLY 93 ASN 94 LEU 95 ALA 96 ALA 97 PHE 98 LYS 99 ALA 100 ALA 101 THR 102 ASN 103 LYS 104 LEU 105 PHE 106 GLN 107 LEU 108 ASP 109 LEU 110 ALA 111 VAL 112 ILE 113 TYR 114 ASP 115 ASP 116 TRP 117 TYR 118 ASP 119 ALA 120 TYR 121 THR 122 ARG 123 LYS 124 ASP 125 CYS 126 ILE 127 ARG 128 LEU 129 ARG 130 ILE 131 GLU 132 ASP 133 ARG 134 SER 135 GLY 136 ASN 137 LEU 138 ILE 139 ASP 140 THR 141 SER 142 THR 143 PHE 144 TYR 145 HIS 146 HIS 147 ASP 148 GLU 149 ASP 150 VAL 151 LEU 152 PHE 153 ASN 154 MET 155 CYS 156 THR 157 ASP 158 TRP 159 LEU 160 ASN 161 HIS 162 MET 163 TYR 164 ASP 165 GLN 166 LEU 167 LYS 168 ASP 169 TRP 170 LYS 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 'Bacteriophage T7' 10760 Viruses . Bacteriophage T7 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 . pDest566 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 0.2 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 46 mM 'natural abundance' 'potassium chloride' 1 mM 'natural abundance' 'sodium phosphate' 1.4 mM 'natural abundance' 'potassium phosphate' 0.05 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_1plusphage _Saveframe_category sample _Sample_type 'filamentous virus' _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 0.2 mM '[U-100% 13C; U-100% 15N]' 'sodium chloride' 46 mM 'natural abundance' 'potassium chloride' 1 mM 'natural abundance' 'sodium phosphate' 1.4 mM 'natural abundance' 'potassium phosphate' 0.05 mM 'natural abundance' 'Pf1 phage' 50 mg/mL 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection 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 processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CS-Rosetta _Saveframe_category software _Name CS-Rosetta _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, Guntert and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . 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 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 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_1 save_ save_2D_1H-15N_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 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' 69.8 . mM pH 7.4 . pH pressure 1 . atm temperature 273 . 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 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0 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' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HCCH-TOCSY' '3D H(CCO)NH' '3D HNCACB' 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 'bacteriophage T7 encoded inhibitor (gp1.2)' _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 1.944 0.000 1 2 1 1 MET CE C 17.040 0.000 1 3 6 6 SER CA C 56.008 0.000 1 4 7 7 GLY H H 8.432 0.000 1 5 7 7 GLY HA2 H 3.940 0.000 2 6 7 7 GLY HA3 H 3.770 0.000 2 7 7 7 GLY CA C 46.042 0.000 1 8 7 7 GLY N N 109.496 0.000 1 9 8 8 ASN H H 8.367 0.000 1 10 8 8 ASN HA H 4.685 0.000 1 11 8 8 ASN HB2 H 2.782 0.000 1 12 8 8 ASN HB3 H 2.782 0.000 1 13 8 8 ASN CA C 53.922 0.000 1 14 8 8 ASN CB C 37.970 0.000 1 15 8 8 ASN N N 119.432 0.000 1 16 9 9 LEU H H 7.922 0.000 1 17 9 9 LEU HA H 3.984 0.000 1 18 9 9 LEU HB2 H 1.624 0.000 1 19 9 9 LEU HB3 H 1.624 0.000 1 20 9 9 LEU HG H 1.359 0.000 1 21 9 9 LEU HD1 H 0.544 0.000 2 22 9 9 LEU HD2 H 0.419 0.000 2 23 9 9 LEU CA C 56.417 0.000 1 24 9 9 LEU CB C 41.566 0.000 1 25 9 9 LEU CG C 27.051 0.000 1 26 9 9 LEU CD1 C 24.053 0.000 2 27 9 9 LEU CD2 C 24.081 0.000 2 28 9 9 LEU N N 123.537 0.000 1 29 10 10 ALA H H 8.064 0.000 1 30 10 10 ALA HA H 4.127 0.000 1 31 10 10 ALA HB H 1.416 0.000 1 32 10 10 ALA CA C 55.912 0.000 1 33 10 10 ALA CB C 17.998 0.000 1 34 10 10 ALA N N 122.287 0.000 1 35 11 11 ALA H H 8.143 0.000 1 36 11 11 ALA HA H 4.207 0.000 1 37 11 11 ALA HB H 1.505 0.000 1 38 11 11 ALA CA C 54.960 0.000 1 39 11 11 ALA CB C 17.998 0.000 1 40 11 11 ALA N N 121.326 0.000 1 41 12 12 PHE H H 7.779 0.000 1 42 12 12 PHE HA H 4.411 0.000 1 43 12 12 PHE HB2 H 3.107 0.000 1 44 12 12 PHE HB3 H 3.107 0.000 1 45 12 12 PHE HD1 H 7.017 0.000 3 46 12 12 PHE HD2 H 7.017 0.000 3 47 12 12 PHE HE1 H 6.932 0.000 3 48 12 12 PHE HE2 H 6.932 0.000 3 49 12 12 PHE CA C 61.007 0.000 1 50 12 12 PHE CB C 39.499 0.000 1 51 12 12 PHE CD1 C 130.571 0.000 3 52 12 12 PHE CD2 C 130.571 0.000 3 53 12 12 PHE CE1 C 130.522 0.000 3 54 12 12 PHE CE2 C 130.522 0.000 3 55 12 12 PHE N N 122.913 0.000 1 56 13 13 LYS H H 8.614 0.000 1 57 13 13 LYS HA H 3.861 0.000 1 58 13 13 LYS HB2 H 1.885 0.000 1 59 13 13 LYS HB3 H 1.885 0.000 1 60 13 13 LYS HG2 H 1.416 0.000 1 61 13 13 LYS HG3 H 1.416 0.000 1 62 13 13 LYS HD2 H 1.697 0.000 1 63 13 13 LYS HD3 H 1.697 0.000 1 64 13 13 LYS HE2 H 2.929 0.000 1 65 13 13 LYS HE3 H 2.929 0.000 1 66 13 13 LYS CA C 59.099 0.000 1 67 13 13 LYS CB C 31.867 0.000 1 68 13 13 LYS CG C 25.477 0.000 1 69 13 13 LYS CD C 28.960 0.000 1 70 13 13 LYS CE C 42.000 0.000 1 71 13 13 LYS N N 120.689 0.000 1 72 14 14 ALA H H 8.178 0.000 1 73 14 14 ALA HA H 3.182 0.000 1 74 14 14 ALA HB H 1.501 0.000 1 75 14 14 ALA CA C 55.108 0.000 1 76 14 14 ALA CB C 18.120 0.000 1 77 14 14 ALA N N 122.076 0.000 1 78 15 15 ALA H H 7.793 0.000 1 79 15 15 ALA HA H 4.040 0.000 1 80 15 15 ALA HB H 1.440 0.000 1 81 15 15 ALA CA C 55.158 0.000 1 82 15 15 ALA CB C 19.042 0.000 1 83 15 15 ALA N N 121.714 0.000 1 84 16 16 THR H H 8.133 0.000 1 85 16 16 THR HA H 3.705 0.000 1 86 16 16 THR HB H 4.111 0.000 1 87 16 16 THR HG2 H 0.904 0.000 1 88 16 16 THR CA C 66.762 0.000 1 89 16 16 THR CB C 68.213 0.000 1 90 16 16 THR CG2 C 22.188 0.000 1 91 16 16 THR N N 111.959 0.000 1 92 17 17 ASN H H 8.152 0.000 1 93 17 17 ASN HA H 4.520 0.000 1 94 17 17 ASN HB2 H 2.833 0.000 1 95 17 17 ASN HB3 H 2.833 0.000 1 96 17 17 ASN CA C 56.191 0.000 1 97 17 17 ASN CB C 38.365 0.000 1 98 17 17 ASN N N 121.090 0.000 1 99 18 18 LYS H H 7.568 0.000 1 100 18 18 LYS HA H 3.914 0.000 1 101 18 18 LYS HB2 H 1.416 0.000 1 102 18 18 LYS HB3 H 1.416 0.000 1 103 18 18 LYS HG2 H 1.177 0.000 1 104 18 18 LYS HG3 H 1.177 0.000 1 105 18 18 LYS HD2 H 1.416 0.000 1 106 18 18 LYS HD3 H 1.416 0.000 1 107 18 18 LYS HE3 H 2.293 0.000 1 108 18 18 LYS CA C 59.865 0.000 1 109 18 18 LYS CB C 30.999 0.000 1 110 18 18 LYS N N 119.978 0.000 1 111 19 19 LEU H H 7.001 0.000 1 112 19 19 LEU HA H 4.135 0.000 1 113 19 19 LEU HB2 H 1.846 0.000 1 114 19 19 LEU HB3 H 1.846 0.000 1 115 19 19 LEU HD1 H 0.833 0.000 2 116 19 19 LEU HD1 H 1.475 0.000 2 117 19 19 LEU HD2 H 0.839 0.000 2 118 19 19 LEU HD2 H 0.848 0.000 2 119 19 19 LEU HG H 0.848 0.000 1 120 19 19 LEU CA C 58.001 0.000 1 121 19 19 LEU CB C 40.823 0.000 1 122 19 19 LEU CG C 27.499 0.000 1 123 19 19 LEU CD1 C 24.370 0.000 1 124 19 19 LEU CD2 C 27.620 0.000 1 125 19 19 LEU N N 117.558 0.000 1 126 20 20 PHE H H 8.193 0.000 1 127 20 20 PHE HA H 4.873 0.000 1 128 20 20 PHE HB2 H 3.424 0.000 1 129 20 20 PHE HB3 H 3.424 0.000 1 130 20 20 PHE HD1 H 7.418 0.000 3 131 20 20 PHE HD2 H 7.418 0.000 3 132 20 20 PHE HE1 H 7.402 0.000 3 133 20 20 PHE HE2 H 7.402 0.000 3 134 20 20 PHE CA C 60.375 0.000 1 135 20 20 PHE CB C 38.480 0.000 1 136 20 20 PHE CD1 C 131.103 0.000 3 137 20 20 PHE CD2 C 131.103 0.000 3 138 20 20 PHE CE1 C 129.087 0.000 3 139 20 20 PHE CE2 C 129.087 0.000 3 140 20 20 PHE N N 121.123 0.000 1 141 21 21 GLN H H 7.918 0.000 1 142 21 21 GLN HA H 4.208 0.000 1 143 21 21 GLN HB2 H 2.381 0.000 2 144 21 21 GLN HB3 H 2.472 0.000 2 145 21 21 GLN HG2 H 2.751 0.000 1 146 21 21 GLN HG3 H 2.751 0.000 1 147 21 21 GLN CA C 58.055 0.000 1 148 21 21 GLN CB C 28.284 0.000 1 149 21 21 GLN CG C 34.251 0.000 1 150 21 21 GLN N N 118.591 0.000 1 151 22 22 LEU H H 7.561 0.000 1 152 22 22 LEU HA H 4.534 0.000 1 153 22 22 LEU HB2 H 1.781 0.000 2 154 22 22 LEU HB3 H 2.051 0.000 2 155 22 22 LEU HG H 2.034 0.000 1 156 22 22 LEU HD1 H 0.757 0.000 2 157 22 22 LEU HD2 H 0.901 0.000 2 158 22 22 LEU CA C 54.033 0.000 1 159 22 22 LEU CB C 41.469 0.000 1 160 22 22 LEU CG C 26.353 0.000 1 161 22 22 LEU CD1 C 21.992 0.000 2 162 22 22 LEU CD2 C 25.943 0.000 2 163 22 22 LEU N N 118.477 0.000 1 164 23 23 ASP H H 8.163 0.000 1 165 23 23 ASP HA H 4.280 0.000 1 166 23 23 ASP HB2 H 2.942 0.000 2 167 23 23 ASP HB3 H 3.072 0.000 2 168 23 23 ASP CA C 55.494 0.000 1 169 23 23 ASP CB C 39.317 0.000 1 170 23 23 ASP N N 115.410 0.000 1 171 24 24 LEU H H 7.136 0.000 1 172 24 24 LEU HA H 4.790 0.000 1 173 24 24 LEU HB2 H 1.107 0.000 2 174 24 24 LEU HB3 H 1.480 0.000 2 175 24 24 LEU HG H 1.502 0.000 1 176 24 24 LEU HD1 H 0.602 0.000 2 177 24 24 LEU HD2 H 1.085 0.000 2 178 24 24 LEU CA C 53.030 0.000 1 179 24 24 LEU CB C 43.867 0.000 1 180 24 24 LEU CG C 27.434 0.000 1 181 24 24 LEU CD1 C 27.442 0.000 2 182 24 24 LEU CD2 C 22.503 0.000 2 183 24 24 LEU N N 116.367 0.000 1 184 25 25 ALA H H 8.931 0.000 1 185 25 25 ALA HA H 4.480 0.000 1 186 25 25 ALA HB H 1.298 0.000 1 187 25 25 ALA CA C 50.890 0.000 1 188 25 25 ALA CB C 21.655 0.000 1 189 25 25 ALA N N 123.243 0.000 1 190 26 26 VAL H H 7.575 0.000 1 191 26 26 VAL HA H 4.889 0.000 1 192 26 26 VAL HB H 2.053 0.000 1 193 26 26 VAL HG1 H 0.926 0.000 2 194 26 26 VAL HG2 H 0.988 0.000 2 195 26 26 VAL CA C 61.278 0.000 1 196 26 26 VAL CB C 33.310 0.000 1 197 26 26 VAL CG1 C 22.777 0.000 2 198 26 26 VAL CG2 C 21.810 0.000 2 199 26 26 VAL N N 119.587 0.000 1 200 27 27 ILE H H 9.437 0.000 1 201 27 27 ILE HA H 4.489 0.000 1 202 27 27 ILE HB H 1.795 0.000 1 203 27 27 ILE HG12 H 1.363 0.000 2 204 27 27 ILE HG13 H 1.264 0.000 2 205 27 27 ILE HG2 H 0.946 0.000 1 206 27 27 ILE HD1 H 0.747 0.000 1 207 27 27 ILE CA C 60.177 0.000 1 208 27 27 ILE CB C 40.019 0.000 1 209 27 27 ILE CG1 C 28.203 0.000 1 210 27 27 ILE CG2 C 18.620 0.000 1 211 27 27 ILE CD1 C 13.081 0.000 1 212 27 27 ILE N N 130.377 0.000 1 213 28 28 TYR H H 8.531 0.000 1 214 28 28 TYR HA H 5.709 0.000 1 215 28 28 TYR HB2 H 3.008 0.000 1 216 28 28 TYR HB3 H 3.008 0.000 1 217 28 28 TYR HD1 H 6.987 0.000 3 218 28 28 TYR HD2 H 6.987 0.000 3 219 28 28 TYR HE1 H 6.556 0.000 3 220 28 28 TYR HE2 H 6.556 0.000 3 221 28 28 TYR CA C 55.486 0.000 1 222 28 28 TYR CB C 42.019 0.000 1 223 28 28 TYR CD1 C 132.863 0.000 3 224 28 28 TYR CD2 C 132.863 0.000 3 225 28 28 TYR CE1 C 116.816 0.000 3 226 28 28 TYR CE2 C 116.816 0.000 3 227 28 28 TYR N N 126.844 0.000 1 228 29 29 ASP H H 8.614 0.000 1 229 29 29 ASP HA H 4.966 0.000 1 230 29 29 ASP HB2 H 2.673 0.000 2 231 29 29 ASP HB3 H 2.790 0.000 2 232 29 29 ASP CA C 53.659 0.000 1 233 29 29 ASP CB C 44.660 0.000 1 234 29 29 ASP N N 122.875 0.000 1 235 30 30 ASP H H 8.607 0.000 1 236 30 30 ASP HA H 5.447 0.000 1 237 30 30 ASP HB2 H 2.775 0.000 2 238 30 30 ASP HB3 H 2.628 0.000 2 239 30 30 ASP CA C 53.501 0.000 1 240 30 30 ASP CB C 43.921 0.000 1 241 30 30 ASP N N 119.325 0.000 1 242 31 31 TRP H H 8.673 0.000 1 243 31 31 TRP HA H 4.615 0.000 1 244 31 31 TRP HB2 H 3.130 0.000 1 245 31 31 TRP HB3 H 3.130 0.000 1 246 31 31 TRP HD1 H 6.932 0.000 1 247 31 31 TRP HE1 H 10.243 0.000 1 248 31 31 TRP HE3 H 7.176 0.000 1 249 31 31 TRP HZ2 H 7.386 0.000 1 250 31 31 TRP HZ3 H 6.750 0.000 1 251 31 31 TRP HH2 H 6.940 0.000 1 252 31 31 TRP CA C 58.000 0.000 1 253 31 31 TRP CB C 31.500 0.000 1 254 31 31 TRP CD1 C 126.474 0.000 1 255 31 31 TRP CE3 C 120.838 0.000 1 256 31 31 TRP CZ2 C 113.860 0.000 1 257 31 31 TRP CZ3 C 120.822 0.000 1 258 31 31 TRP CH2 C 123.344 0.000 1 259 31 31 TRP N N 120.552 0.000 1 260 31 31 TRP NE1 N 130.780 0.000 1 261 32 32 TYR CA C 52.400 0.000 1 262 32 32 TYR CB C 42.350 0.000 1 263 33 33 ASP CA C 52.400 0.000 1 264 33 33 ASP CB C 42.350 0.000 1 265 34 34 ALA H H 8.424 0.000 1 266 34 34 ALA HA H 3.845 0.000 1 267 34 34 ALA HB H 1.393 0.000 1 268 34 34 ALA CA C 53.690 0.000 1 269 34 34 ALA CB C 18.610 0.000 1 270 34 34 ALA N N 126.709 0.000 1 271 35 35 TYR H H 8.334 0.000 1 272 35 35 TYR HA H 4.350 0.000 1 273 35 35 TYR HB2 H 3.166 0.000 1 274 35 35 TYR HB3 H 3.166 0.000 1 275 35 35 TYR HD1 H 7.181 0.000 3 276 35 35 TYR HD2 H 7.181 0.000 3 277 35 35 TYR HE1 H 6.829 0.000 3 278 35 35 TYR HE2 H 6.829 0.000 3 279 35 35 TYR CA C 60.466 0.000 1 280 35 35 TYR CB C 38.113 0.000 1 281 35 35 TYR CD1 C 132.539 0.000 3 282 35 35 TYR CD2 C 132.539 0.000 3 283 35 35 TYR CE1 C 117.676 0.000 3 284 35 35 TYR CE2 C 117.676 0.000 3 285 35 35 TYR N N 117.123 0.000 1 286 36 36 THR H H 7.563 0.000 1 287 36 36 THR HA H 4.018 0.000 1 288 36 36 THR HB H 4.036 0.000 1 289 36 36 THR HG2 H 1.111 0.000 1 290 36 36 THR CA C 61.809 0.000 1 291 36 36 THR CB C 69.926 0.000 1 292 36 36 THR CG2 C 22.108 0.000 1 293 36 36 THR N N 108.046 0.000 1 294 37 37 ARG H H 7.952 0.000 1 295 37 37 ARG CA C 57.001 0.000 1 296 37 37 ARG N N 118.456 0.000 1 297 40 40 CYS CA C 56.316 0.000 1 298 40 40 CYS CB C 29.999 0.000 1 299 41 41 ILE H H 8.459 0.000 1 300 41 41 ILE HA H 4.709 0.000 1 301 41 41 ILE HB H 1.347 0.000 1 302 41 41 ILE HG12 H 1.273 0.000 2 303 41 41 ILE HG13 H 1.359 0.000 2 304 41 41 ILE HG2 H 0.709 0.000 1 305 41 41 ILE HD1 H 0.371 0.000 1 306 41 41 ILE CA C 60.462 0.000 1 307 41 41 ILE CB C 42.309 0.000 1 308 41 41 ILE CG1 C 28.290 0.000 1 309 41 41 ILE CG2 C 17.931 0.000 1 310 41 41 ILE CD1 C 13.861 0.000 1 311 41 41 ILE N N 121.419 0.000 1 312 42 42 ARG H H 9.004 0.000 1 313 42 42 ARG HB2 H 2.067 0.000 1 314 42 42 ARG HB3 H 2.067 0.000 1 315 42 42 ARG HG2 H 1.306 0.000 1 316 42 42 ARG HG3 H 1.306 0.000 1 317 42 42 ARG HD2 H 3.021 0.000 1 318 42 42 ARG HD3 H 3.021 0.000 1 319 42 42 ARG CA C 54.501 0.000 1 320 42 42 ARG CB C 33.204 0.000 1 321 42 42 ARG CG C 26.420 0.000 1 322 42 42 ARG N N 127.916 0.000 1 323 43 43 LEU H H 8.757 0.000 1 324 43 43 LEU HA H 5.538 0.000 1 325 43 43 LEU HB2 H 1.465 0.000 2 326 43 43 LEU HB3 H 1.829 0.000 2 327 43 43 LEU HG H 1.771 0.000 1 328 43 43 LEU HD1 H 1.134 0.000 2 329 43 43 LEU HD2 H 1.146 0.000 2 330 43 43 LEU CA C 53.266 0.000 1 331 43 43 LEU CB C 46.163 0.000 1 332 43 43 LEU CG C 27.175 0.000 1 333 43 43 LEU CD1 C 27.312 0.000 2 334 43 43 LEU CD2 C 25.572 0.000 2 335 43 43 LEU N N 124.715 0.000 1 336 44 44 ARG H H 9.366 0.000 1 337 44 44 ARG HA H 5.004 0.000 1 338 44 44 ARG HB2 H 1.809 0.000 1 339 44 44 ARG HB3 H 1.809 0.000 1 340 44 44 ARG HG2 H 1.509 0.000 1 341 44 44 ARG HG3 H 1.509 0.000 1 342 44 44 ARG HD2 H 3.012 0.000 2 343 44 44 ARG HD3 H 3.263 0.000 2 344 44 44 ARG CA C 55.508 0.000 1 345 44 44 ARG CB C 34.543 0.000 1 346 44 44 ARG CG C 28.069 0.000 1 347 44 44 ARG CD C 44.000 0.000 1 348 44 44 ARG N N 123.499 0.000 1 349 45 45 ILE H H 8.938 0.000 1 350 45 45 ILE HA H 5.260 0.000 1 351 45 45 ILE HB H 1.622 0.000 1 352 45 45 ILE HG12 H 1.019 0.000 2 353 45 45 ILE HG13 H 1.768 0.000 2 354 45 45 ILE HG2 H 0.766 0.000 1 355 45 45 ILE HD1 H 0.558 0.000 1 356 45 45 ILE CA C 59.933 0.000 1 357 45 45 ILE CB C 39.751 0.000 1 358 45 45 ILE CG1 C 27.655 0.000 1 359 45 45 ILE CG2 C 18.671 0.000 1 360 45 45 ILE CD1 C 15.236 0.000 1 361 45 45 ILE N N 122.919 0.000 1 362 46 46 GLU H H 9.097 0.000 1 363 46 46 GLU HA H 5.465 0.000 1 364 46 46 GLU HB2 H 2.057 0.000 1 365 46 46 GLU HB3 H 2.057 0.000 1 366 46 46 GLU CA C 53.707 0.000 1 367 46 46 GLU CB C 35.276 0.000 1 368 46 46 GLU N N 126.745 0.000 1 369 47 47 ASP H H 8.209 0.000 1 370 47 47 ASP HA H 4.976 0.000 1 371 47 47 ASP HB2 H 2.596 0.000 2 372 47 47 ASP HB3 H 3.697 0.000 2 373 47 47 ASP CA C 52.411 0.000 1 374 47 47 ASP CB C 41.609 0.000 1 375 47 47 ASP N N 117.988 0.000 1 376 48 48 ARG H H 8.872 0.000 1 377 48 48 ARG HA H 4.129 0.000 1 378 48 48 ARG HB2 H 1.979 0.000 1 379 48 48 ARG HB3 H 1.979 0.000 1 380 48 48 ARG HG2 H 1.783 0.000 1 381 48 48 ARG HG3 H 1.783 0.000 1 382 48 48 ARG HD2 H 3.200 0.000 1 383 48 48 ARG HD3 H 3.200 0.000 1 384 48 48 ARG CA C 58.323 0.000 1 385 48 48 ARG CB C 29.511 0.000 1 386 48 48 ARG CG C 27.076 0.000 1 387 48 48 ARG CD C 43.175 0.000 1 388 48 48 ARG N N 117.098 0.000 1 389 49 49 SER H H 8.142 0.000 1 390 49 49 SER HA H 4.614 0.000 1 391 49 49 SER HB2 H 3.878 0.000 2 392 49 49 SER HB3 H 4.040 0.000 2 393 49 49 SER CA C 58.411 0.000 1 394 49 49 SER CB C 63.806 0.000 1 395 49 49 SER N N 115.006 0.000 1 396 50 50 GLY H H 8.035 0.000 1 397 50 50 GLY HA2 H 3.742 0.000 2 398 50 50 GLY HA3 H 4.191 0.000 2 399 50 50 GLY CA C 44.997 0.000 1 400 50 50 GLY N N 109.042 0.000 1 401 51 51 ASN H H 8.613 0.000 1 402 51 51 ASN HA H 4.546 0.000 1 403 51 51 ASN HB2 H 2.520 0.000 2 404 51 51 ASN HB3 H 2.818 0.000 2 405 51 51 ASN CA C 53.419 0.000 1 406 51 51 ASN CB C 38.422 0.000 1 407 51 51 ASN N N 119.842 0.000 1 408 52 52 LEU H H 8.631 0.000 1 409 52 52 LEU HA H 4.142 0.000 1 410 52 52 LEU HB2 H 1.497 0.000 2 411 52 52 LEU HB3 H 1.868 0.000 2 412 52 52 LEU HG H 1.958 0.000 1 413 52 52 LEU CA C 56.023 0.000 1 414 52 52 LEU CB C 42.353 0.000 1 415 52 52 LEU CG C 26.459 0.000 1 416 52 52 LEU N N 124.085 0.000 1 417 53 53 ILE H H 9.432 0.000 1 418 53 53 ILE HA H 4.137 0.000 1 419 53 53 ILE HB H 1.595 0.000 1 420 53 53 ILE HG12 H 1.260 0.000 2 421 53 53 ILE HG13 H 1.311 0.000 2 422 53 53 ILE HG2 H 0.734 0.000 1 423 53 53 ILE HD1 H 0.589 0.000 1 424 53 53 ILE CA C 61.800 0.000 1 425 53 53 ILE CB C 37.256 0.000 1 426 53 53 ILE CG1 C 27.518 0.000 1 427 53 53 ILE CG2 C 17.274 0.000 1 428 53 53 ILE CD1 C 11.238 0.000 1 429 53 53 ILE N N 129.362 0.000 1 430 54 54 ASP H H 7.761 0.000 1 431 54 54 ASP HA H 4.847 0.000 1 432 54 54 ASP HB2 H 2.660 0.000 2 433 54 54 ASP HB3 H 2.770 0.000 2 434 54 54 ASP CA C 53.586 0.000 1 435 54 54 ASP CB C 44.500 0.000 1 436 54 54 ASP N N 113.575 0.000 1 437 55 55 THR H H 10.106 0.000 1 438 55 55 THR HA H 5.427 0.000 1 439 55 55 THR HB H 4.287 0.000 1 440 55 55 THR HG2 H 1.169 0.000 1 441 55 55 THR CA C 59.185 0.000 1 442 55 55 THR CB C 70.551 0.000 1 443 55 55 THR CG2 C 18.358 0.000 1 444 55 55 THR N N 115.783 0.000 1 445 56 56 SER H H 7.872 0.000 1 446 56 56 SER HA H 4.135 0.000 1 447 56 56 SER HB2 H 1.956 0.000 2 448 56 56 SER HB3 H 2.535 0.000 2 449 56 56 SER CA C 58.001 0.000 1 450 56 56 SER CB C 65.039 0.000 1 451 56 56 SER N N 119.808 0.000 1 452 57 57 THR H H 7.524 0.000 1 453 57 57 THR HA H 4.964 0.000 1 454 57 57 THR HB H 3.676 0.000 1 455 57 57 THR HG2 H 0.840 0.000 1 456 57 57 THR CA C 61.001 0.000 1 457 57 57 THR CB C 70.881 0.000 1 458 57 57 THR CG2 C 21.615 0.000 1 459 57 57 THR N N 117.962 0.000 1 460 58 58 PHE H H 8.861 0.000 1 461 58 58 PHE HA H 4.603 0.000 1 462 58 58 PHE HB2 H 2.896 0.000 2 463 58 58 PHE HB3 H 2.374 0.000 2 464 58 58 PHE HD1 H 7.040 0.000 3 465 58 58 PHE HD2 H 7.040 0.000 3 466 58 58 PHE HE1 H 6.786 0.000 3 467 58 58 PHE HE2 H 6.786 0.000 3 468 58 58 PHE CA C 56.648 0.000 1 469 58 58 PHE CB C 43.583 0.000 1 470 58 58 PHE CD1 C 132.526 0.000 3 471 58 58 PHE CD2 C 132.526 0.000 3 472 58 58 PHE CE1 C 129.960 0.000 3 473 58 58 PHE CE2 C 129.960 0.000 3 474 58 58 PHE N N 123.853 0.000 1 475 59 59 TYR H H 8.328 0.000 1 476 59 59 TYR HA H 5.328 0.000 1 477 59 59 TYR HB2 H 2.720 0.000 2 478 59 59 TYR HB3 H 2.820 0.000 2 479 59 59 TYR HD1 H 6.960 0.000 3 480 59 59 TYR HD2 H 6.960 0.000 3 481 59 59 TYR HE1 H 6.686 0.000 3 482 59 59 TYR HE2 H 6.686 0.000 3 483 59 59 TYR CA C 56.221 0.000 1 484 59 59 TYR CB C 42.106 0.000 1 485 59 59 TYR CD1 C 133.620 0.000 3 486 59 59 TYR CD2 C 133.620 0.000 3 487 59 59 TYR CE1 C 117.399 0.000 3 488 59 59 TYR CE2 C 117.399 0.000 3 489 59 59 TYR N N 117.898 0.000 1 490 60 60 HIS HD2 H 7.149 0.000 1 491 60 60 HIS CA C 60.065 0.000 1 492 60 60 HIS CB C 34.284 0.000 1 493 60 60 HIS CD2 C 117.250 0.000 1 494 61 61 HIS H H 7.734 0.000 1 495 61 61 HIS HD2 H 7.247 0.000 1 496 61 61 HIS CA C 58.001 0.000 1 497 61 61 HIS CB C 29.999 0.000 1 498 61 61 HIS CD2 C 119.761 0.000 1 499 61 61 HIS N N 121.880 0.000 1 500 62 62 ASP HA H 4.870 0.000 1 501 62 62 ASP HB2 H 2.516 0.000 2 502 62 62 ASP HB3 H 2.517 0.000 2 503 62 62 ASP CA C 53.348 0.000 1 504 62 62 ASP CB C 42.600 0.000 1 505 62 62 ASP N N 128.148 0.000 1 506 63 63 GLU H H 8.982 0.000 1 507 63 63 GLU HA H 3.795 0.000 1 508 63 63 GLU HB2 H 2.113 0.000 2 509 63 63 GLU HB3 H 2.206 0.000 2 510 63 63 GLU HG2 H 2.295 0.000 1 511 63 63 GLU HG3 H 2.295 0.000 1 512 63 63 GLU CA C 59.863 0.000 1 513 63 63 GLU CB C 34.007 0.000 1 514 63 63 GLU CG C 36.622 0.000 1 515 63 63 GLU N N 126.564 0.000 1 516 64 64 ASP H H 8.272 0.000 1 517 64 64 ASP HA H 4.401 0.000 1 518 64 64 ASP HB2 H 2.780 0.000 2 519 64 64 ASP HB3 H 2.646 0.000 2 520 64 64 ASP CA C 57.664 0.000 1 521 64 64 ASP CB C 40.369 0.000 1 522 64 64 ASP N N 117.779 0.000 1 523 65 65 VAL H H 7.335 0.000 1 524 65 65 VAL HA H 3.386 0.000 1 525 65 65 VAL HB H 1.334 0.000 1 526 65 65 VAL HG1 H 0.300 0.000 2 527 65 65 VAL HG2 H 0.757 0.000 2 528 65 65 VAL CA C 65.913 0.000 1 529 65 65 VAL CB C 31.465 0.000 1 530 65 65 VAL CG1 C 20.656 0.000 2 531 65 65 VAL CG2 C 21.992 0.000 2 532 65 65 VAL N N 121.948 0.000 1 533 66 66 LEU H H 8.164 0.000 1 534 66 66 LEU HA H 3.905 0.000 1 535 66 66 LEU HB2 H 1.368 0.000 2 536 66 66 LEU HB3 H 1.883 0.000 2 537 66 66 LEU HG H 1.411 0.000 1 538 66 66 LEU HD1 H 0.649 0.000 2 539 66 66 LEU HD2 H 0.589 0.000 2 540 66 66 LEU CA C 58.076 0.000 1 541 66 66 LEU CB C 42.160 0.000 1 542 66 66 LEU CG C 26.916 0.000 1 543 66 66 LEU CD1 C 23.668 0.000 2 544 66 66 LEU CD2 C 26.334 0.000 2 545 66 66 LEU N N 120.747 0.000 1 546 67 67 PHE H H 8.350 0.000 1 547 67 67 PHE HA H 3.900 0.000 1 548 67 67 PHE HB2 H 2.892 0.000 1 549 67 67 PHE HB3 H 2.892 0.000 1 550 67 67 PHE HD1 H 6.805 0.000 3 551 67 67 PHE HD2 H 6.805 0.000 3 552 67 67 PHE HE1 H 6.670 0.000 3 553 67 67 PHE HE2 H 6.670 0.000 3 554 67 67 PHE CA C 62.849 0.000 1 555 67 67 PHE CB C 38.003 0.000 1 556 67 67 PHE CD1 C 129.229 0.000 3 557 67 67 PHE CD2 C 129.229 0.000 3 558 67 67 PHE CE1 C 128.054 0.000 3 559 67 67 PHE CE2 C 128.054 0.000 3 560 67 67 PHE N N 116.553 0.000 1 561 68 68 ASN H H 8.001 0.000 1 562 68 68 ASN HA H 4.415 0.000 1 563 68 68 ASN HB2 H 2.914 0.000 1 564 68 68 ASN HB3 H 2.914 0.000 1 565 68 68 ASN CA C 56.725 0.000 1 566 68 68 ASN CB C 38.071 0.000 1 567 68 68 ASN N N 121.020 0.000 1 568 69 69 MET H H 8.465 0.000 1 569 69 69 MET HA H 4.011 0.000 1 570 69 69 MET HB2 H 2.585 0.000 1 571 69 69 MET HB3 H 2.585 0.000 1 572 69 69 MET HG2 H 2.493 0.000 2 573 69 69 MET HG3 H 2.740 0.000 2 574 69 69 MET HE H 2.285 0.000 1 575 69 69 MET CA C 59.605 0.000 1 576 69 69 MET CB C 31.867 0.000 1 577 69 69 MET CG C 31.630 0.000 1 578 69 69 MET CE C 17.077 0.000 1 579 69 69 MET N N 120.402 0.000 1 580 70 70 CYS H H 7.616 0.000 1 581 70 70 CYS HB2 H 2.482 0.000 2 582 70 70 CYS HB3 H 3.080 0.000 2 583 70 70 CYS CA C 63.145 0.000 1 584 70 70 CYS CB C 27.510 0.000 1 585 70 70 CYS N N 117.496 0.000 1 586 71 71 THR H H 8.509 0.000 1 587 71 71 THR HA H 4.270 0.000 1 588 71 71 THR HB H 3.620 0.000 1 589 71 71 THR HG2 H 1.070 0.000 1 590 71 71 THR CA C 67.980 0.000 1 591 71 71 THR CB C 67.949 0.000 1 592 71 71 THR CG2 C 22.330 0.000 1 593 71 71 THR N N 118.640 0.000 1 594 72 72 ASP HA H 4.430 0.000 1 595 72 72 ASP HB2 H 2.635 0.000 2 596 72 72 ASP HB3 H 2.767 0.000 2 597 72 72 ASP CA C 57.590 0.000 1 598 72 72 ASP CB C 40.415 0.000 1 599 73 73 TRP H H 7.780 0.000 1 600 73 73 TRP HA H 4.407 0.000 1 601 73 73 TRP HB2 H 3.481 0.000 1 602 73 73 TRP HB3 H 3.481 0.000 1 603 73 73 TRP HD1 H 7.604 0.000 1 604 73 73 TRP HE1 H 10.563 0.000 1 605 73 73 TRP HE3 H 7.435 0.000 1 606 73 73 TRP HZ2 H 7.282 0.000 1 607 73 73 TRP HZ3 H 6.857 0.000 1 608 73 73 TRP HH2 H 6.687 0.000 1 609 73 73 TRP CA C 62.951 0.000 1 610 73 73 TRP CB C 29.114 0.000 1 611 73 73 TRP CD1 C 127.414 0.000 1 612 73 73 TRP CE3 C 119.203 0.000 1 613 73 73 TRP CZ2 C 114.509 0.000 1 614 73 73 TRP CZ3 C 120.805 0.000 1 615 73 73 TRP CH2 C 121.469 0.000 1 616 73 73 TRP N N 121.657 0.000 1 617 73 73 TRP NE1 N 132.344 0.000 1 618 74 74 LEU H H 8.490 0.000 1 619 74 74 LEU HA H 3.582 0.000 1 620 74 74 LEU HB2 H 1.080 0.000 2 621 74 74 LEU HB3 H 2.688 0.000 2 622 74 74 LEU HG H 2.185 0.000 1 623 74 74 LEU HD1 H 0.647 0.000 2 624 74 74 LEU HD2 H 1.061 0.000 2 625 74 74 LEU CA C 58.184 0.000 1 626 74 74 LEU CB C 37.610 0.000 1 627 74 74 LEU CG C 26.701 0.000 1 628 74 74 LEU CD1 C 27.686 0.000 2 629 74 74 LEU CD2 C 24.061 0.000 2 630 74 74 LEU N N 118.727 0.000 1 631 75 75 ASN H H 8.639 0.000 1 632 75 75 ASN HA H 4.527 0.000 1 633 75 75 ASN HB2 H 2.729 0.000 2 634 75 75 ASN HB3 H 2.928 0.000 2 635 75 75 ASN CA C 56.501 0.000 1 636 75 75 ASN CB C 37.999 0.000 1 637 75 75 ASN N N 117.962 0.000 1 638 76 76 HIS H H 8.158 0.000 1 639 76 76 HIS HA H 4.450 0.000 1 640 76 76 HIS HB2 H 3.337 0.000 1 641 76 76 HIS HB3 H 3.337 0.000 1 642 76 76 HIS HD2 H 7.015 0.000 1 643 76 76 HIS CA C 58.737 0.000 1 644 76 76 HIS CB C 28.007 0.000 1 645 76 76 HIS CD2 C 119.580 0.000 1 646 76 76 HIS N N 120.823 0.000 1 647 77 77 MET H H 8.404 0.000 1 648 77 77 MET HA H 4.071 0.000 1 649 77 77 MET HB2 H 1.151 0.000 1 650 77 77 MET HB3 H 1.151 0.000 1 651 77 77 MET HG2 H 0.831 0.000 2 652 77 77 MET HG3 H 1.138 0.000 2 653 77 77 MET HE H 1.678 0.000 1 654 77 77 MET CA C 55.827 0.000 1 655 77 77 MET CB C 29.541 0.000 1 656 77 77 MET CG C 29.695 0.000 1 657 77 77 MET CE C 16.220 0.000 1 658 77 77 MET N N 118.749 0.000 1 659 78 78 TYR H H 8.322 0.000 1 660 78 78 TYR HA H 3.662 0.000 1 661 78 78 TYR HB2 H 3.010 0.000 2 662 78 78 TYR HB3 H 3.146 0.000 2 663 78 78 TYR HD1 H 6.937 0.000 3 664 78 78 TYR HD2 H 6.937 0.000 3 665 78 78 TYR HE1 H 6.788 0.000 3 666 78 78 TYR HE2 H 6.788 0.000 3 667 78 78 TYR CA C 62.640 0.000 1 668 78 78 TYR CB C 37.545 0.000 1 669 78 78 TYR CD1 C 133.023 0.000 3 670 78 78 TYR CD2 C 133.023 0.000 3 671 78 78 TYR CE1 C 117.807 0.000 3 672 78 78 TYR CE2 C 117.807 0.000 3 673 78 78 TYR N N 120.762 0.000 1 674 79 79 ASP H H 7.460 0.000 1 675 79 79 ASP HA H 4.106 0.000 1 676 79 79 ASP HB2 H 2.715 0.000 1 677 79 79 ASP HB3 H 2.715 0.000 1 678 79 79 ASP CA C 57.410 0.000 1 679 79 79 ASP CB C 40.503 0.000 1 680 79 79 ASP N N 116.578 0.000 1 681 80 80 GLN H H 7.552 0.000 1 682 80 80 GLN HA H 4.056 0.000 1 683 80 80 GLN HB2 H 2.036 0.000 1 684 80 80 GLN HB3 H 2.036 0.000 1 685 80 80 GLN HG2 H 2.160 0.000 1 686 80 80 GLN HG3 H 2.160 0.000 1 687 80 80 GLN CA C 57.629 0.000 1 688 80 80 GLN CB C 29.662 0.000 1 689 80 80 GLN N N 116.175 0.000 1 690 81 81 LEU H H 7.957 0.000 1 691 81 81 LEU HA H 4.233 0.000 1 692 81 81 LEU HB2 H 1.325 0.000 1 693 81 81 LEU HB3 H 1.325 0.000 1 694 81 81 LEU HG H 1.492 0.000 1 695 81 81 LEU HD1 H 0.466 0.000 2 696 81 81 LEU HD2 H 1.287 0.000 2 697 81 81 LEU CA C 55.461 0.000 1 698 81 81 LEU CB C 42.406 0.000 1 699 81 81 LEU CG C 26.255 0.000 1 700 81 81 LEU CD1 C 26.072 0.000 2 701 81 81 LEU CD2 C 21.786 0.000 2 702 81 81 LEU N N 118.398 0.000 1 703 82 82 LYS H H 7.664 0.000 1 704 82 82 LYS HA H 3.841 0.000 1 705 82 82 LYS HB2 H 1.433 0.000 1 706 82 82 LYS HB3 H 1.433 0.000 1 707 82 82 LYS HG2 H 1.020 0.000 1 708 82 82 LYS HG3 H 1.020 0.000 1 709 82 82 LYS HD2 H 1.220 0.000 1 710 82 82 LYS HD3 H 1.220 0.000 1 711 82 82 LYS HE2 H 2.917 0.000 1 712 82 82 LYS HE3 H 2.917 0.000 1 713 82 82 LYS CA C 58.510 0.000 1 714 82 82 LYS CB C 30.922 0.000 1 715 82 82 LYS CG C 23.341 0.000 1 716 82 82 LYS CD C 29.499 0.000 1 717 82 82 LYS CE C 42.317 0.000 1 718 82 82 LYS N N 119.114 0.000 1 719 83 83 ASP H H 7.862 0.000 1 720 83 83 ASP HA H 4.819 0.000 1 721 83 83 ASP HB2 H 2.479 0.000 2 722 83 83 ASP HB3 H 2.751 0.000 2 723 83 83 ASP CA C 53.886 0.000 1 724 83 83 ASP CB C 40.986 0.000 1 725 83 83 ASP N N 118.655 0.000 1 726 84 84 TRP H H 7.925 0.000 1 727 84 84 TRP HB2 H 3.375 0.000 1 728 84 84 TRP HB3 H 3.375 0.000 1 729 84 84 TRP HD1 H 7.365 0.000 1 730 84 84 TRP HE1 H 10.173 0.000 1 731 84 84 TRP HE3 H 7.612 0.000 1 732 84 84 TRP HZ2 H 7.485 0.000 1 733 84 84 TRP HZ3 H 7.131 0.000 1 734 84 84 TRP HH2 H 7.259 0.000 1 735 84 84 TRP CA C 58.462 0.000 1 736 84 84 TRP CB C 28.934 0.000 1 737 84 84 TRP CD1 C 126.257 0.000 1 738 84 84 TRP CE3 C 120.533 0.000 1 739 84 84 TRP CZ2 C 113.950 0.000 1 740 84 84 TRP CZ3 C 120.898 0.000 1 741 84 84 TRP CH2 C 123.911 0.000 1 742 84 84 TRP N N 121.757 0.000 1 743 84 84 TRP NE1 N 129.051 0.000 1 744 85 85 LYS H H 7.333 0.000 1 745 85 85 LYS CA C 57.415 0.000 1 746 85 85 LYS CB C 34.017 0.000 1 747 85 85 LYS N N 126.975 0.000 1 stop_ save_