data_27949 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N Backbone and Sidechain Assignments of HNH from SpyCas9 ; _BMRB_accession_number 27949 _BMRB_flat_file_name bmr27949.str _Entry_type original _Submission_date 2019-06-17 _Accession_date 2019-06-17 _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 Belato Helen B. . 2 East Kyle W. . 3 Lisi George P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 409 "13C chemical shifts" 408 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-25 original BMRB . stop_ _Original_release_date 2019-06-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, 15N backbone and side chain resonance assignment of the HNH nuclease from Streptococcus pyogenes CRISPR-Cas9 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31377985 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Belato Helen B. . 2 East Kyle W. . 3 Lisi George P. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 367 _Page_last 370 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HNH monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HNH $HNH stop_ _System_molecular_weight 15400 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HNH _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HNH _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; SKNSRERMKRIEEGIKELGS QILKEHPVENTQLQNEKLYL YYLQNGRDMYVDQELDINRL SDYDVDHIVPQSFLKDDSID NKVLTRSDKNRGKSDNVPSE EVVKKMKNYWRQLLNAKLIT QRKFDNLTKAERGGL ; loop_ _Residue_seq_code _Residue_label 1 SER 2 LYS 3 ASN 4 SER 5 ARG 6 GLU 7 ARG 8 MET 9 LYS 10 ARG 11 ILE 12 GLU 13 GLU 14 GLY 15 ILE 16 LYS 17 GLU 18 LEU 19 GLY 20 SER 21 GLN 22 ILE 23 LEU 24 LYS 25 GLU 26 HIS 27 PRO 28 VAL 29 GLU 30 ASN 31 THR 32 GLN 33 LEU 34 GLN 35 ASN 36 GLU 37 LYS 38 LEU 39 TYR 40 LEU 41 TYR 42 TYR 43 LEU 44 GLN 45 ASN 46 GLY 47 ARG 48 ASP 49 MET 50 TYR 51 VAL 52 ASP 53 GLN 54 GLU 55 LEU 56 ASP 57 ILE 58 ASN 59 ARG 60 LEU 61 SER 62 ASP 63 TYR 64 ASP 65 VAL 66 ASP 67 HIS 68 ILE 69 VAL 70 PRO 71 GLN 72 SER 73 PHE 74 LEU 75 LYS 76 ASP 77 ASP 78 SER 79 ILE 80 ASP 81 ASN 82 LYS 83 VAL 84 LEU 85 THR 86 ARG 87 SER 88 ASP 89 LYS 90 ASN 91 ARG 92 GLY 93 LYS 94 SER 95 ASP 96 ASN 97 VAL 98 PRO 99 SER 100 GLU 101 GLU 102 VAL 103 VAL 104 LYS 105 LYS 106 MET 107 LYS 108 ASN 109 TYR 110 TRP 111 ARG 112 GLN 113 LEU 114 LEU 115 ASN 116 ALA 117 LYS 118 LEU 119 ILE 120 THR 121 GLN 122 ARG 123 LYS 124 PHE 125 ASP 126 ASN 127 LEU 128 THR 129 LYS 130 ALA 131 GLU 132 ARG 133 GLY 134 GLY 135 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q99ZW2 Cas9 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $HNH 'Streptococcus pyogenes' 1314 bacteria bacteria Streptococcus pyogenes Cas9 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 $HNH 'recombinant technology' . Escherichia coli . pET28a 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 $HNH 800 uM '[U-100% 13C; U-100% 15N]' 'potassium chloride' 80 mM 'natural abundance' HEPES 20 mM 'natural abundance' DTT 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _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 pH 7.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic' '3D HNCACB' '3D HN(COCA)CB' '3D HCCH-TOCSY' '3D 1H-15N TOCSY' '3D HNHA' '3D HN(CO)CA' '3D HNCO' 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 HNH _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 6 6 GLU H H 7.936 0.020 1 2 6 6 GLU HA H 3.881 0.020 1 3 6 6 GLU C C 179.068 0.3 1 4 6 6 GLU CA C 58.769 0.3 1 5 6 6 GLU CB C 28.497 0.3 1 6 6 6 GLU N N 121.413 0.3 1 7 7 7 ARG H H 8.150 0.020 1 8 7 7 ARG HA H 3.996 0.020 1 9 7 7 ARG C C 177.538 0.3 1 10 7 7 ARG CA C 60.301 0.3 1 11 7 7 ARG CB C 29.297 0.3 1 12 7 7 ARG N N 120.732 0.3 1 13 8 8 MET H H 7.595 0.020 1 14 8 8 MET HA H 3.942 0.020 1 15 8 8 MET HB2 H 2.097 0.020 1 16 8 8 MET HB3 H 2.097 0.020 1 17 8 8 MET HG2 H 2.708 0.020 1 18 8 8 MET HG3 H 2.708 0.020 1 19 8 8 MET C C 177.455 0.3 1 20 8 8 MET CA C 56.869 0.3 1 21 8 8 MET CB C 33.356 0.3 1 22 8 8 MET CG C 31.297 0.3 1 23 8 8 MET N N 118.756 0.3 1 24 9 9 LYS H H 7.934 0.020 1 25 9 9 LYS HA H 4.014 0.020 1 26 9 9 LYS C C 178.086 0.3 1 27 9 9 LYS CA C 58.662 0.3 1 28 9 9 LYS CB C 31.662 0.3 1 29 9 9 LYS N N 119.707 0.3 1 30 10 10 ARG H H 7.659 0.020 1 31 10 10 ARG HA H 3.940 0.020 1 32 10 10 ARG C C 180.306 0.3 1 33 10 10 ARG CA C 58.771 0.3 1 34 10 10 ARG CB C 29.129 0.3 1 35 10 10 ARG N N 118.610 0.3 1 36 11 11 ILE H H 7.803 0.020 1 37 11 11 ILE HA H 3.743 0.020 1 38 11 11 ILE HB H 1.989 0.020 1 39 11 11 ILE HG12 H 1.489 0.020 1 40 11 11 ILE HG13 H 1.489 0.020 1 41 11 11 ILE HG2 H 0.829 0.020 1 42 11 11 ILE HD1 H 0.818 0.020 1 43 11 11 ILE C C 177.040 0.3 1 44 11 11 ILE CA C 63.621 0.3 1 45 11 11 ILE CB C 36.267 0.3 1 46 11 11 ILE CG1 C 27.486 0.3 1 47 11 11 ILE CG2 C 18.477 0.3 1 48 11 11 ILE CD1 C 13.777 0.3 1 49 11 11 ILE N N 117.513 0.3 1 50 12 12 GLU H H 9.023 0.020 1 51 12 12 GLU HA H 3.623 0.020 1 52 12 12 GLU HG2 H 2.339 0.020 1 53 12 12 GLU HG3 H 2.339 0.020 1 54 12 12 GLU C C 180.351 0.3 1 55 12 12 GLU CA C 60.215 0.3 1 56 12 12 GLU CB C 29.025 0.3 1 57 12 12 GLU N N 120.670 0.3 1 58 13 13 GLU H H 8.322 0.020 1 59 13 13 GLU HA H 4.634 0.020 1 60 13 13 GLU C C 179.540 0.3 1 61 13 13 GLU CA C 58.822 0.3 1 62 13 13 GLU CB C 28.497 0.3 1 63 13 13 GLU N N 117.381 0.3 1 64 14 14 GLY H H 8.043 0.020 1 65 14 14 GLY HA2 H 3.487 0.020 1 66 14 14 GLY HA3 H 3.487 0.020 1 67 14 14 GLY C C 175.363 0.3 1 68 14 14 GLY CA C 47.254 0.3 1 69 14 14 GLY N N 109.034 0.3 1 70 15 15 ILE H H 8.978 0.020 1 71 15 15 ILE HA H 3.716 0.020 1 72 15 15 ILE HB H 2.228 0.020 1 73 15 15 ILE HG12 H 1.205 0.020 1 74 15 15 ILE HG13 H 1.205 0.020 1 75 15 15 ILE HG2 H 0.914 0.020 1 76 15 15 ILE HD1 H 0.861 0.020 1 77 15 15 ILE C C 179.287 0.3 1 78 15 15 ILE CA C 62.242 0.3 1 79 15 15 ILE CB C 34.883 0.3 1 80 15 15 ILE CG1 C 29.656 0.3 1 81 15 15 ILE CG2 C 19.403 0.3 1 82 15 15 ILE CD1 C 10.414 0.3 1 83 15 15 ILE N N 123.128 0.3 1 84 16 16 LYS H H 7.442 0.020 1 85 16 16 LYS HA H 4.146 0.020 1 86 16 16 LYS HB2 H 1.919 0.020 1 87 16 16 LYS HB3 H 1.919 0.020 1 88 16 16 LYS HG2 H 1.312 0.020 1 89 16 16 LYS HG3 H 1.312 0.020 1 90 16 16 LYS HD2 H 1.608 0.020 1 91 16 16 LYS HD3 H 1.608 0.020 1 92 16 16 LYS HE2 H 2.873 0.020 1 93 16 16 LYS HE3 H 2.873 0.020 1 94 16 16 LYS C C 180.280 0.3 1 95 16 16 LYS CA C 59.138 0.3 1 96 16 16 LYS CB C 31.653 0.3 1 97 16 16 LYS CG C 24.309 0.3 1 98 16 16 LYS CD C 29.121 0.3 1 99 16 16 LYS CE C 41.840 0.3 1 100 16 16 LYS N N 121.057 0.3 1 101 17 17 GLU H H 7.672 0.020 1 102 17 17 GLU HA H 3.984 0.020 1 103 17 17 GLU C C 178.826 0.3 1 104 17 17 GLU CA C 58.658 0.3 1 105 17 17 GLU CB C 28.146 0.3 1 106 17 17 GLU N N 121.190 0.3 1 107 18 18 LEU H H 7.976 0.020 1 108 18 18 LEU HA H 4.072 0.020 1 109 18 18 LEU HB2 H 1.730 0.020 1 110 18 18 LEU HB3 H 1.730 0.020 1 111 18 18 LEU HG H 1.412 0.020 1 112 18 18 LEU HD1 H 0.627 0.020 2 113 18 18 LEU HD2 H 0.661 0.020 2 114 18 18 LEU C C 178.226 0.3 1 115 18 18 LEU CA C 55.314 0.3 1 116 18 18 LEU CB C 42.937 0.3 1 117 18 18 LEU CG C 26.651 0.3 1 118 18 18 LEU CD1 C 25.193 0.3 1 119 18 18 LEU CD2 C 22.843 0.3 1 120 18 18 LEU N N 116.981 0.3 1 121 19 19 GLY H H 7.940 0.020 1 122 19 19 GLY HA2 H 3.925 0.020 1 123 19 19 GLY HA3 H 3.925 0.020 1 124 19 19 GLY C C 174.966 0.3 1 125 19 19 GLY CA C 45.521 0.3 1 126 19 19 GLY N N 108.937 0.3 1 127 20 20 SER H H 7.197 0.020 1 128 20 20 SER HA H 4.532 0.020 1 129 20 20 SER HB2 H 3.889 0.020 1 130 20 20 SER HB3 H 3.889 0.020 2 131 20 20 SER C C 175.776 0.3 1 132 20 20 SER CA C 55.475 0.3 1 133 20 20 SER CB C 62.477 0.3 1 134 20 20 SER N N 112.013 0.3 1 135 21 21 GLN H H 9.137 0.020 1 136 21 21 GLN HA H 4.542 0.020 1 137 21 21 GLN HB2 H 1.785 0.020 1 138 21 21 GLN HB3 H 1.785 0.020 1 139 21 21 GLN HG2 H 2.389 0.020 1 140 21 21 GLN HG3 H 2.389 0.020 1 141 21 21 GLN CA C 54.717 0.3 1 142 21 21 GLN CB C 27.900 0.3 1 143 21 21 GLN CG C 33.492 0.3 1 144 21 21 GLN N N 126.014 0.3 1 145 22 22 ILE H H 8.241 0.020 1 146 22 22 ILE HA H 4.073 0.020 1 147 22 22 ILE HB H 1.789 0.020 1 148 22 22 ILE HG12 H 1.306 0.020 1 149 22 22 ILE HG13 H 1.306 0.020 1 150 22 22 ILE HG2 H 1.020 0.020 1 151 22 22 ILE HD1 H 0.483 0.020 1 152 22 22 ILE C C 175.808 0.3 1 153 22 22 ILE CA C 65.591 0.3 1 154 22 22 ILE CB C 38.140 0.3 1 155 22 22 ILE CG1 C 29.415 0.3 1 156 22 22 ILE CG2 C 17.783 0.3 1 157 22 22 ILE CD1 C 13.666 0.3 1 158 22 22 ILE N N 122.565 0.3 1 159 23 23 LEU H H 8.046 0.020 1 160 23 23 LEU HA H 4.274 0.020 1 161 23 23 LEU HB2 H 1.367 0.020 1 162 23 23 LEU HB3 H 1.367 0.020 1 163 23 23 LEU HG H 1.517 0.020 1 164 23 23 LEU HD1 H 0.772 0.020 2 165 23 23 LEU HD2 H 0.642 0.020 2 166 23 23 LEU C C 179.004 0.3 1 167 23 23 LEU CA C 55.662 0.3 1 168 23 23 LEU CB C 40.601 0.3 1 169 23 23 LEU CG C 27.239 0.3 1 170 23 23 LEU CD1 C 25.208 0.3 1 171 23 23 LEU CD2 C 23.240 0.3 1 172 23 23 LEU N N 120.175 0.3 1 173 24 24 LYS H H 7.365 0.020 1 174 24 24 LYS HA H 3.984 0.020 1 175 24 24 LYS HB2 H 1.769 0.020 1 176 24 24 LYS HB3 H 1.769 0.020 1 177 24 24 LYS C C 178.749 0.3 1 178 24 24 LYS CA C 57.240 0.3 1 179 24 24 LYS CB C 31.231 0.3 1 180 24 24 LYS N N 120.113 0.3 1 181 25 25 GLU H H 7.830 0.020 1 182 25 25 GLU HA H 3.748 0.020 1 183 25 25 GLU C C 176.900 0.3 1 184 25 25 GLU CA C 57.669 0.3 1 185 25 25 GLU CB C 29.720 0.3 1 186 25 25 GLU N N 118.130 0.3 1 187 26 26 HIS H H 8.150 0.020 1 188 26 26 HIS HA H 5.001 0.020 1 189 26 26 HIS HB2 H 2.865 0.020 1 190 26 26 HIS HB3 H 3.391 0.020 2 191 26 26 HIS C C 171.135 0.3 1 192 26 26 HIS CA C 51.694 0.3 1 193 26 26 HIS CB C 28.782 0.3 1 194 26 26 HIS N N 115.417 0.3 1 195 28 28 VAL H H 8.152 0.020 1 196 28 28 VAL HA H 4.465 0.020 1 197 28 28 VAL HB H 1.882 0.020 1 198 28 28 VAL HG1 H 0.098 0.020 2 199 28 28 VAL HG2 H 0.828 0.020 2 200 28 28 VAL C C 172.053 0.3 1 201 28 28 VAL CA C 59.416 0.3 1 202 28 28 VAL CB C 35.107 0.3 1 203 28 28 VAL CG1 C 17.923 0.3 1 204 28 28 VAL CG2 C 22.232 0.3 1 205 28 28 VAL N N 122.285 0.3 1 206 29 29 GLU H H 7.983 0.020 1 207 29 29 GLU HA H 4.595 0.020 1 208 29 29 GLU HB2 H 2.035 0.020 1 209 29 29 GLU HB3 H 2.035 0.020 1 210 29 29 GLU HG2 H 2.170 0.020 1 211 29 29 GLU HG3 H 2.170 0.020 1 212 29 29 GLU C C 178.095 0.3 1 213 29 29 GLU CA C 54.192 0.3 1 214 29 29 GLU CB C 31.694 0.3 1 215 29 29 GLU CG C 35.656 0.3 1 216 29 29 GLU N N 123.935 0.3 1 217 31 31 THR HA H 3.844 0.020 1 218 31 31 THR HB H 4.086 0.020 1 219 31 31 THR HG2 H 1.155 0.020 1 220 31 31 THR CA C 64.613 0.3 1 221 31 31 THR CB C 68.019 0.3 1 222 31 31 THR CG2 C 21.760 0.3 1 223 32 32 GLN H H 7.650 0.020 1 224 32 32 GLN C C 178.226 0.3 1 225 32 32 GLN CA C 57.321 0.3 1 226 32 32 GLN CB C 28.281 0.3 1 227 32 32 GLN N N 119.895 0.3 1 228 33 33 LEU H H 7.362 0.020 1 229 33 33 LEU HA H 3.959 0.020 1 230 33 33 LEU HB2 H 1.698 0.020 1 231 33 33 LEU HB3 H 1.698 0.020 1 232 33 33 LEU HG H 1.217 0.020 1 233 33 33 LEU HD1 H 0.691 0.020 2 234 33 33 LEU HD2 H 0.713 0.020 2 235 33 33 LEU C C 175.165 0.3 1 236 33 33 LEU CA C 54.743 0.3 1 237 33 33 LEU CB C 40.034 0.3 1 238 33 33 LEU CG C 25.664 0.3 1 239 33 33 LEU CD1 C 22.229 0.3 1 240 33 33 LEU CD2 C 26.597 0.3 1 241 33 33 LEU N N 115.522 0.3 1 242 34 34 GLN H H 7.018 0.020 1 243 34 34 GLN C C 176.071 0.3 1 244 34 34 GLN CA C 56.436 0.3 1 245 34 34 GLN CB C 27.417 0.3 1 246 34 34 GLN N N 115.585 0.3 1 247 35 35 ASN H H 7.219 0.020 1 248 35 35 ASN HA H 4.472 0.020 1 249 35 35 ASN C C 174.234 0.3 1 250 35 35 ASN CA C 52.923 0.3 1 251 35 35 ASN CB C 38.713 0.3 1 252 35 35 ASN N N 119.097 0.3 1 253 36 36 GLU H H 8.775 0.020 1 254 36 36 GLU HA H 4.668 0.020 1 255 36 36 GLU C C 177.301 0.3 1 256 36 36 GLU CA C 60.253 0.3 1 257 36 36 GLU CB C 30.008 0.3 1 258 36 36 GLU N N 129.326 0.3 1 259 37 37 LYS H H 7.866 0.020 1 260 37 37 LYS HA H 3.704 0.020 1 261 37 37 LYS HB2 H 1.847 0.020 1 262 37 37 LYS HB3 H 1.847 0.020 2 263 37 37 LYS C C 177.410 0.3 1 264 37 37 LYS CA C 61.131 0.3 1 265 37 37 LYS CB C 32.997 0.3 1 266 37 37 LYS N N 115.823 0.3 1 267 38 38 LEU H H 7.645 0.020 1 268 38 38 LEU HA H 3.881 0.020 1 269 38 38 LEU HB2 H 1.284 0.020 1 270 38 38 LEU HB3 H 1.284 0.020 1 271 38 38 LEU HG H 1.691 0.020 1 272 38 38 LEU HD1 H 0.752 0.020 2 273 38 38 LEU HD2 H 0.861 0.020 2 274 38 38 LEU C C 178.285 0.3 1 275 38 38 LEU CA C 56.771 0.3 1 276 38 38 LEU CB C 41.935 0.3 1 277 38 38 LEU CG C 26.323 0.3 1 278 38 38 LEU CD1 C 23.707 0.3 1 279 38 38 LEU CD2 C 26.072 0.3 1 280 38 38 LEU N N 120.036 0.3 1 281 39 39 TYR H H 8.417 0.020 1 282 39 39 TYR HA H 4.620 0.020 1 283 39 39 TYR C C 177.627 0.3 1 284 39 39 TYR CA C 58.903 0.3 1 285 39 39 TYR CB C 37.130 0.3 1 286 39 39 TYR N N 118.047 0.3 1 287 40 40 LEU H H 8.186 0.020 1 288 40 40 LEU HA H 3.590 0.020 1 289 40 40 LEU HB2 H 1.550 0.020 1 290 40 40 LEU HB3 H 1.550 0.020 1 291 40 40 LEU HG H 1.112 0.020 1 292 40 40 LEU HD1 H 0.608 0.020 2 293 40 40 LEU HD2 H 0.534 0.020 2 294 40 40 LEU C C 177.487 0.3 1 295 40 40 LEU CA C 57.858 0.3 1 296 40 40 LEU CB C 40.294 0.3 1 297 40 40 LEU CD1 C 23.084 0.3 1 298 40 40 LEU CD2 C 25.201 0.3 1 299 40 40 LEU N N 116.965 0.3 1 300 41 41 TYR H H 8.098 0.020 1 301 41 41 TYR C C 177.309 0.3 1 302 41 41 TYR CA C 62.567 0.3 1 303 41 41 TYR CB C 36.505 0.3 1 304 41 41 TYR N N 119.170 0.3 1 305 42 42 TYR H H 7.738 0.020 1 306 42 42 TYR HA H 3.808 0.020 1 307 42 42 TYR C C 179.172 0.3 1 308 42 42 TYR CA C 64.040 0.3 1 309 42 42 TYR CB C 39.001 0.3 1 310 42 42 TYR N N 118.192 0.3 1 311 43 43 LEU H H 8.614 0.020 1 312 43 43 LEU HA H 3.840 0.020 1 313 43 43 LEU HB2 H 1.714 0.020 1 314 43 43 LEU HB3 H 1.714 0.020 1 315 43 43 LEU HG H 1.170 0.020 1 316 43 43 LEU HD1 H 0.617 0.020 2 317 43 43 LEU HD2 H -0.036 0.020 2 318 43 43 LEU C C 177.396 0.3 1 319 43 43 LEU CA C 57.167 0.3 1 320 43 43 LEU CB C 41.903 0.3 1 321 43 43 LEU CG C 26.080 0.3 1 322 43 43 LEU CD1 C 22.230 0.3 1 323 43 43 LEU CD2 C 24.716 0.3 1 324 43 43 LEU N N 120.681 0.3 1 325 44 44 GLN H H 7.227 0.020 1 326 44 44 GLN HA H 4.030 0.020 1 327 44 44 GLN C C 178.318 0.3 1 328 44 44 GLN CA C 54.131 0.3 1 329 44 44 GLN CB C 26.266 0.3 1 330 44 44 GLN N N 111.653 0.3 1 331 45 45 ASN H H 8.704 0.020 1 332 45 45 ASN HA H 4.108 0.020 1 333 45 45 ASN HB3 H 3.253 0.020 2 334 45 45 ASN C C 174.744 0.3 1 335 45 45 ASN CA C 53.491 0.3 1 336 45 45 ASN CB C 37.617 0.3 1 337 45 45 ASN N N 123.306 0.3 1 338 46 46 GLY H H 8.306 0.020 1 339 46 46 GLY HA2 H 3.104 0.020 1 340 46 46 GLY HA3 H 3.104 0.020 1 341 46 46 GLY C C 173.249 0.3 1 342 46 46 GLY CA C 44.717 0.3 1 343 46 46 GLY N N 102.490 0.3 1 344 47 47 ARG H H 6.823 0.020 1 345 47 47 ARG HA H 4.585 0.020 1 346 47 47 ARG HB2 H 2.042 0.020 1 347 47 47 ARG HB3 H 2.042 0.020 1 348 47 47 ARG C C 173.596 0.3 1 349 47 47 ARG CA C 53.568 0.3 1 350 47 47 ARG CB C 31.806 0.3 1 351 47 47 ARG N N 117.334 0.3 1 352 48 48 ASP H H 7.950 0.020 1 353 48 48 ASP HA H 3.941 0.020 1 354 48 48 ASP C C 174.668 0.3 1 355 48 48 ASP CA C 53.811 0.3 1 356 48 48 ASP CB C 41.879 0.3 1 357 48 48 ASP N N 120.920 0.3 1 358 49 49 MET H H 6.741 0.020 1 359 49 49 MET HA H 4.692 0.020 1 360 49 49 MET HB2 H 2.413 0.020 1 361 49 49 MET HB3 H 2.413 0.020 1 362 49 49 MET HG2 H 1.475 0.020 1 363 49 49 MET HG3 H 1.475 0.020 2 364 49 49 MET C C 177.435 0.3 1 365 49 49 MET CA C 55.428 0.3 1 366 49 49 MET CB C 32.665 0.3 1 367 49 49 MET CG C 33.966 0.3 1 368 49 49 MET N N 120.755 0.3 1 369 50 50 TYR H H 8.879 0.020 1 370 50 50 TYR HA H 5.214 0.020 1 371 50 50 TYR HB2 H 2.596 0.020 1 372 50 50 TYR HB3 H 3.281 0.020 2 373 50 50 TYR C C 174.147 0.3 1 374 50 50 TYR CA C 53.650 0.3 1 375 50 50 TYR CB C 39.576 0.3 1 376 50 50 TYR N N 115.341 0.3 1 377 51 51 VAL H H 7.038 0.020 1 378 51 51 VAL HA H 4.045 0.020 1 379 51 51 VAL HB H 1.535 0.020 1 380 51 51 VAL HG1 H 0.685 0.020 2 381 51 51 VAL HG2 H 0.614 0.020 2 382 51 51 VAL C C 174.431 0.3 1 383 51 51 VAL CA C 59.854 0.3 1 384 51 51 VAL CB C 36.597 0.3 1 385 51 51 VAL CG1 C 20.813 0.3 1 386 51 51 VAL CG2 C 21.055 0.3 1 387 51 51 VAL N N 116.757 0.3 1 388 52 52 ASP H H 8.442 0.020 1 389 52 52 ASP HA H 4.669 0.020 1 390 52 52 ASP C C 174.320 0.3 1 391 52 52 ASP CA C 52.360 0.3 1 392 52 52 ASP CB C 37.994 0.3 1 393 52 52 ASP N N 124.175 0.3 1 394 53 53 GLN H H 8.040 0.020 1 395 53 53 GLN HA H 4.371 0.020 1 396 53 53 GLN C C 173.616 0.3 1 397 53 53 GLN CA C 53.966 0.3 1 398 53 53 GLN CB C 30.583 0.3 1 399 53 53 GLN N N 123.831 0.3 1 400 54 54 GLU H H 8.815 0.020 1 401 54 54 GLU HA H 4.183 0.020 1 402 54 54 GLU C C 176.078 0.3 1 403 54 54 GLU CA C 56.221 0.3 1 404 54 54 GLU CB C 30.079 0.3 1 405 54 54 GLU N N 121.711 0.3 1 406 55 55 LEU H H 8.392 0.020 1 407 55 55 LEU HA H 4.164 0.020 1 408 55 55 LEU HB2 H 1.260 0.020 1 409 55 55 LEU HB3 H 1.260 0.020 1 410 55 55 LEU HG H 1.071 0.020 1 411 55 55 LEU HD1 H 0.196 0.020 2 412 55 55 LEU HD2 H -0.074 0.020 2 413 55 55 LEU C C 174.489 0.3 1 414 55 55 LEU CA C 52.942 0.3 1 415 55 55 LEU CB C 42.377 0.3 1 416 55 55 LEU CG C 26.185 0.3 1 417 55 55 LEU CD1 C 26.228 0.3 1 418 55 55 LEU CD2 C 20.926 0.3 1 419 55 55 LEU N N 121.876 0.3 1 420 56 56 ASP H H 8.494 0.020 1 421 56 56 ASP HA H 4.669 0.020 1 422 56 56 ASP C C 177.079 0.3 1 423 56 56 ASP CA C 52.494 0.3 1 424 56 56 ASP CB C 41.087 0.3 1 425 56 56 ASP N N 123.690 0.3 1 426 57 57 ILE H H 8.325 0.020 1 427 57 57 ILE HA H 2.894 0.020 1 428 57 57 ILE HB H 0.861 0.020 1 429 57 57 ILE HG12 H 0.633 0.020 1 430 57 57 ILE HG13 H 0.633 0.020 1 431 57 57 ILE HG2 H 0.214 0.020 1 432 57 57 ILE HD1 H 0.107 0.020 1 433 57 57 ILE C C 175.093 0.3 1 434 57 57 ILE CA C 63.569 0.3 1 435 57 57 ILE CB C 37.516 0.3 1 436 57 57 ILE CG1 C 28.240 0.3 1 437 57 57 ILE CG2 C 14.243 0.3 1 438 57 57 ILE CD1 C 14.032 0.3 1 439 57 57 ILE N N 129.439 0.3 1 440 58 58 ASN H H 8.372 0.020 1 441 58 58 ASN HA H 4.424 0.020 1 442 58 58 ASN C C 176.084 0.3 1 443 58 58 ASN CA C 53.781 0.3 1 444 58 58 ASN CB C 38.209 0.3 1 445 58 58 ASN N N 117.747 0.3 1 446 59 59 ARG H H 7.818 0.020 1 447 59 59 ARG HA H 4.338 0.020 1 448 59 59 ARG C C 175.101 0.3 1 449 59 59 ARG CA C 53.503 0.3 1 450 59 59 ARG CB C 28.600 0.3 1 451 59 59 ARG N N 119.947 0.3 1 452 60 60 LEU H H 6.858 0.020 1 453 60 60 LEU HA H 3.586 0.020 1 454 60 60 LEU HB2 H 1.775 0.020 1 455 60 60 LEU HB3 H 1.775 0.020 1 456 60 60 LEU HG H 1.601 0.020 1 457 60 60 LEU HD1 H 0.512 0.020 2 458 60 60 LEU HD2 H 0.607 0.020 2 459 60 60 LEU CA C 57.632 0.3 1 460 60 60 LEU CB C 42.929 0.3 1 461 60 60 LEU CG C 27.299 0.3 1 462 60 60 LEU CD1 C 27.141 0.3 1 463 60 60 LEU CD2 C 23.481 0.3 1 464 60 60 LEU N N 116.707 0.3 1 465 61 61 SER H H 8.246 0.020 1 466 61 61 SER C C 174.826 0.3 1 467 61 61 SER CA C 60.592 0.3 1 468 61 61 SER CB C 62.024 0.3 1 469 61 61 SER N N 112.061 0.3 1 470 65 65 VAL H H 8.430 0.020 1 471 65 65 VAL HA H 4.571 0.020 1 472 65 65 VAL HB H 1.820 0.020 1 473 65 65 VAL HG1 H 0.727 0.020 2 474 65 65 VAL HG2 H 0.482 0.020 2 475 65 65 VAL C C 175.395 0.3 1 476 65 65 VAL CA C 61.273 0.3 1 477 65 65 VAL CB C 30.524 0.3 1 478 65 65 VAL CG1 C 22.481 0.3 1 479 65 65 VAL CG2 C 20.739 0.3 1 480 65 65 VAL N N 121.933 0.3 1 481 66 66 ASP H H 8.994 0.020 1 482 66 66 ASP HA H 5.013 0.020 1 483 66 66 ASP HB2 H 2.329 0.020 1 484 66 66 ASP HB3 H 2.329 0.020 2 485 66 66 ASP C C 174.855 0.3 1 486 66 66 ASP CA C 52.445 0.3 1 487 66 66 ASP CB C 45.248 0.3 1 488 66 66 ASP N N 129.491 0.3 1 489 67 67 HIS H H 7.590 0.020 1 490 67 67 HIS C C 175.940 0.3 1 491 67 67 HIS CA C 55.285 0.3 1 492 67 67 HIS CB C 30.389 0.3 1 493 67 67 HIS N N 122.043 0.3 1 494 68 68 ILE H H 7.866 0.020 1 495 68 68 ILE HA H 3.184 0.020 1 496 68 68 ILE HB H 1.726 0.020 1 497 68 68 ILE HG12 H 1.158 0.020 1 498 68 68 ILE HG13 H 1.158 0.020 1 499 68 68 ILE HG2 H 0.544 0.020 1 500 68 68 ILE HD1 H 0.541 0.020 1 501 68 68 ILE C C 175.306 0.3 1 502 68 68 ILE CA C 65.150 0.3 1 503 68 68 ILE CB C 36.842 0.3 1 504 68 68 ILE CG1 C 27.589 0.3 1 505 68 68 ILE CG2 C 17.311 0.3 1 506 68 68 ILE CD1 C 15.439 0.3 1 507 68 68 ILE N N 126.643 0.3 1 508 69 69 VAL H H 8.707 0.020 1 509 69 69 VAL HA H 4.166 0.020 1 510 69 69 VAL HB H 1.977 0.020 1 511 69 69 VAL HG1 H 0.844 0.020 2 512 69 69 VAL HG2 H 0.634 0.020 2 513 69 69 VAL C C 175.165 0.3 1 514 69 69 VAL CA C 58.981 0.3 1 515 69 69 VAL CB C 31.684 0.3 1 516 69 69 VAL CG1 C 21.995 0.3 1 517 69 69 VAL CG2 C 20.204 0.3 1 518 69 69 VAL N N 118.523 0.3 1 519 73 73 PHE H H 7.812 0.020 1 520 73 73 PHE HA H 4.351 0.020 1 521 73 73 PHE HB2 H 2.893 0.020 1 522 73 73 PHE HB3 H 2.893 0.020 2 523 73 73 PHE C C 175.280 0.3 1 524 73 73 PHE CA C 58.945 0.3 1 525 73 73 PHE CB C 39.792 0.3 1 526 73 73 PHE N N 121.296 0.3 1 527 74 74 LEU H H 7.533 0.020 1 528 74 74 LEU HA H 4.193 0.020 1 529 74 74 LEU HB2 H 1.470 0.020 1 530 74 74 LEU HB3 H 1.280 0.020 2 531 74 74 LEU HG H 1.176 0.020 1 532 74 74 LEU HD1 H 0.687 0.020 2 533 74 74 LEU HD2 H 0.726 0.020 2 534 74 74 LEU C C 174.178 0.3 1 535 74 74 LEU CA C 54.340 0.3 1 536 74 74 LEU CB C 44.646 0.3 1 537 74 74 LEU CG C 26.453 0.3 1 538 74 74 LEU CD1 C 25.119 0.3 1 539 74 74 LEU CD2 C 23.167 0.3 1 540 74 74 LEU N N 120.542 0.3 1 541 75 75 LYS H H 8.434 0.020 1 542 75 75 LYS HA H 4.665 0.020 1 543 75 75 LYS C C 175.188 0.3 1 544 75 75 LYS CA C 54.997 0.3 1 545 75 75 LYS CB C 30.098 0.3 1 546 75 75 LYS N N 126.192 0.3 1 547 76 76 ASP H H 8.180 0.020 1 548 76 76 ASP C C 174.426 0.3 1 549 76 76 ASP CA C 54.103 0.3 1 550 76 76 ASP CB C 40.224 0.3 1 551 76 76 ASP N N 125.659 0.3 1 552 77 77 ASP H H 8.758 0.020 1 553 77 77 ASP HA H 4.873 0.020 1 554 77 77 ASP HB2 H 2.407 0.020 1 555 77 77 ASP HB3 H 2.758 0.020 2 556 77 77 ASP C C 176.141 0.3 1 557 77 77 ASP CA C 52.713 0.3 1 558 77 77 ASP CB C 40.871 0.3 1 559 77 77 ASP N N 126.254 0.3 1 560 78 78 SER H H 8.547 0.020 1 561 78 78 SER HA H 4.303 0.020 1 562 78 78 SER HB2 H 3.886 0.020 1 563 78 78 SER HB3 H 4.129 0.020 2 564 78 78 SER C C 175.726 0.3 1 565 78 78 SER CA C 58.358 0.3 1 566 78 78 SER CB C 65.259 0.3 1 567 78 78 SER N N 118.831 0.3 1 568 79 79 ILE H H 8.571 0.020 1 569 79 79 ILE HA H 3.616 0.020 1 570 79 79 ILE HB H 2.002 0.020 1 571 79 79 ILE HG12 H 1.556 0.020 1 572 79 79 ILE HG13 H 1.556 0.020 1 573 79 79 ILE HG2 H 0.743 0.020 1 574 79 79 ILE HD1 H 0.742 0.020 1 575 79 79 ILE C C 177.570 0.3 1 576 79 79 ILE CA C 61.535 0.3 1 577 79 79 ILE CB C 36.330 0.3 1 578 79 79 ILE CG1 C 27.570 0.3 1 579 79 79 ILE CG2 C 17.866 0.3 1 580 79 79 ILE CD1 C 10.642 0.3 1 581 79 79 ILE N N 121.949 0.3 1 582 80 80 ASP H H 7.687 0.020 1 583 80 80 ASP C C 174.635 0.3 1 584 80 80 ASP CA C 55.869 0.3 1 585 80 80 ASP CB C 40.810 0.3 1 586 80 80 ASP N N 119.300 0.3 1 587 81 81 ASN H H 7.755 0.020 1 588 81 81 ASN HA H 4.994 0.020 1 589 81 81 ASN HB2 H 2.041 0.020 1 590 81 81 ASN HB3 H 2.594 0.020 2 591 81 81 ASN C C 174.413 0.3 1 592 81 81 ASN CA C 50.859 0.3 1 593 81 81 ASN CB C 40.357 0.3 1 594 81 81 ASN N N 115.717 0.3 1 595 82 82 LYS H H 7.210 0.020 1 596 82 82 LYS HA H 5.303 0.020 1 597 82 82 LYS C C 174.770 0.3 1 598 82 82 LYS CA C 54.285 0.3 1 599 82 82 LYS CB C 37.994 0.3 1 600 82 82 LYS N N 119.885 0.3 1 601 83 83 VAL H H 8.039 0.020 1 602 83 83 VAL HA H 4.307 0.020 1 603 83 83 VAL HB H 1.445 0.020 1 604 83 83 VAL HG1 H 0.435 0.020 2 605 83 83 VAL HG2 H 0.100 0.020 2 606 83 83 VAL C C 172.599 0.3 1 607 83 83 VAL CA C 58.088 0.3 1 608 83 83 VAL CB C 34.711 0.3 1 609 83 83 VAL CG1 C 22.371 0.3 1 610 83 83 VAL CG2 C 17.467 0.3 1 611 83 83 VAL N N 108.215 0.3 1 612 84 84 LEU H H 9.529 0.020 1 613 84 84 LEU HA H 5.016 0.020 1 614 84 84 LEU HB2 H 1.511 0.020 1 615 84 84 LEU HB3 H 1.511 0.020 1 616 84 84 LEU HG H 1.044 0.020 1 617 84 84 LEU HD1 H 0.789 0.020 2 618 84 84 LEU HD2 H 0.828 0.020 2 619 84 84 LEU C C 175.411 0.3 1 620 84 84 LEU CA C 53.062 0.3 1 621 84 84 LEU CB C 45.079 0.3 1 622 84 84 LEU CD1 C 24.389 0.3 1 623 84 84 LEU CD2 C 27.144 0.3 1 624 84 84 LEU N N 125.303 0.3 1 625 85 85 THR H H 8.874 0.020 1 626 85 85 THR HA H 4.518 0.020 1 627 85 85 THR HB H 3.388 0.020 1 628 85 85 THR HG2 H 0.822 0.020 1 629 85 85 THR C C 171.169 0.3 1 630 85 85 THR CA C 58.417 0.3 1 631 85 85 THR CB C 69.618 0.3 1 632 85 85 THR CG2 C 17.404 0.3 1 633 85 85 THR N N 122.481 0.3 1 634 97 97 VAL HA H 4.688 0.020 1 635 97 97 VAL HB H 2.597 0.020 1 636 97 97 VAL HG1 H 0.670 0.020 2 637 97 97 VAL HG2 H 0.856 0.020 2 638 97 97 VAL CA C 61.056 0.3 1 639 97 97 VAL CB C 28.249 0.3 1 640 97 97 VAL CG1 C 18.691 0.3 1 641 97 97 VAL CG2 C 22.557 0.3 1 642 99 99 SER H H 8.123 0.020 1 643 99 99 SER C C 174.770 0.3 1 644 99 99 SER CA C 57.723 0.3 1 645 99 99 SER CB C 64.614 0.3 1 646 99 99 SER N N 116.725 0.3 1 647 100 100 GLU H H 9.047 0.020 1 648 100 100 GLU HA H 3.600 0.020 1 649 100 100 GLU C C 177.857 0.3 1 650 100 100 GLU CA C 59.502 0.3 1 651 100 100 GLU CB C 28.569 0.3 1 652 100 100 GLU N N 121.531 0.3 1 653 101 101 GLU H H 8.278 0.020 1 654 101 101 GLU HA H 4.665 0.020 1 655 101 101 GLU C C 178.902 0.3 1 656 101 101 GLU CA C 59.081 0.3 1 657 101 101 GLU CB C 28.449 0.3 1 658 101 101 GLU N N 118.635 0.3 1 659 102 102 VAL H H 7.293 0.020 1 660 102 102 VAL HA H 3.409 0.020 1 661 102 102 VAL HB H 2.260 0.020 1 662 102 102 VAL HG1 H 1.065 0.020 2 663 102 102 VAL HG2 H 0.880 0.020 2 664 102 102 VAL C C 177.539 0.3 1 665 102 102 VAL CA C 66.213 0.3 1 666 102 102 VAL CB C 31.491 0.3 1 667 102 102 VAL CG1 C 20.952 0.3 1 668 102 102 VAL CG2 C 22.640 0.3 1 669 102 102 VAL N N 122.991 0.3 1 670 103 103 VAL H H 8.065 0.020 1 671 103 103 VAL HA H 3.328 0.020 1 672 103 103 VAL HB H 2.102 0.020 1 673 103 103 VAL HG1 H 0.885 0.020 2 674 103 103 VAL HG2 H 1.260 0.020 2 675 103 103 VAL C C 177.742 0.3 1 676 103 103 VAL CA C 65.678 0.3 1 677 103 103 VAL CB C 31.249 0.3 1 678 103 103 VAL CG1 C 22.412 0.3 1 679 103 103 VAL CG2 C 23.085 0.3 1 680 103 103 VAL N N 119.626 0.3 1 681 104 104 LYS H H 8.024 0.020 1 682 104 104 LYS HA H 3.689 0.020 1 683 104 104 LYS C C 179.578 0.3 1 684 104 104 LYS CA C 58.930 0.3 1 685 104 104 LYS CB C 31.375 0.3 1 686 104 104 LYS N N 116.083 0.3 1 687 105 105 LYS H H 7.104 0.020 1 688 105 105 LYS HA H 3.940 0.020 1 689 105 105 LYS HB2 H 1.645 0.020 1 690 105 105 LYS HB3 H 1.645 0.020 1 691 105 105 LYS C C 178.541 0.3 1 692 105 105 LYS CA C 58.015 0.3 1 693 105 105 LYS CB C 32.238 0.3 1 694 105 105 LYS N N 117.058 0.3 1 695 106 106 MET H H 7.787 0.020 1 696 106 106 MET HA H 4.353 0.020 1 697 106 106 MET HB2 H 1.900 0.020 1 698 106 106 MET HB3 H 1.900 0.020 1 699 106 106 MET C C 177.359 0.3 1 700 106 106 MET CA C 53.160 0.3 1 701 106 106 MET CB C 29.115 0.3 1 702 106 106 MET N N 115.083 0.3 1 703 107 107 LYS H H 7.813 0.020 1 704 107 107 LYS C C 177.487 0.3 1 705 107 107 LYS CA C 60.574 0.3 1 706 107 107 LYS CB C 30.565 0.3 1 707 107 107 LYS N N 120.117 0.3 1 708 108 108 ASN H H 8.314 0.020 1 709 108 108 ASN C C 177.958 0.3 1 710 108 108 ASN CA C 56.248 0.3 1 711 108 108 ASN CB C 37.202 0.3 1 712 108 108 ASN N N 116.873 0.3 1 713 109 109 TYR H H 7.863 0.020 1 714 109 109 TYR HA H 4.440 0.020 1 715 109 109 TYR C C 177.889 0.3 1 716 109 109 TYR CA C 60.202 0.3 1 717 109 109 TYR CB C 36.914 0.3 1 718 109 109 TYR N N 124.918 0.3 1 719 110 110 TRP H H 8.411 0.020 1 720 110 110 TRP C C 178.800 0.3 1 721 110 110 TRP CA C 57.643 0.3 1 722 110 110 TRP CB C 27.417 0.3 1 723 110 110 TRP N N 120.350 0.3 1 724 111 111 ARG H H 9.048 0.020 1 725 111 111 ARG C C 178.238 0.3 1 726 111 111 ARG CA C 58.715 0.3 1 727 111 111 ARG CB C 28.497 0.3 1 728 111 111 ARG N N 119.282 0.3 1 729 113 113 LEU H H 7.720 0.020 1 730 113 113 LEU HA H 3.792 0.020 1 731 113 113 LEU HB2 H 1.867 0.020 1 732 113 113 LEU HB3 H 1.867 0.020 1 733 113 113 LEU HG H 1.069 0.020 1 734 113 113 LEU HD1 H 0.588 0.020 2 735 113 113 LEU HD2 H 0.554 0.020 2 736 113 113 LEU C C 179.144 0.3 1 737 113 113 LEU CA C 57.549 0.3 1 738 113 113 LEU CB C 41.221 0.3 1 739 113 113 LEU CG C 25.630 0.3 1 740 113 113 LEU CD1 C 26.731 0.3 1 741 113 113 LEU CD2 C 20.746 0.3 1 742 113 113 LEU N N 118.853 0.3 1 743 114 114 LEU H H 8.398 0.020 1 744 114 114 LEU HA H 3.964 0.020 1 745 114 114 LEU HB2 H 1.540 0.020 1 746 114 114 LEU HB3 H 1.540 0.020 1 747 114 114 LEU HG H 0.860 0.020 1 748 114 114 LEU HD1 H 0.462 0.020 2 749 114 114 LEU HD2 H 0.035 0.020 2 750 114 114 LEU C C 180.810 0.3 1 751 114 114 LEU CA C 57.406 0.3 1 752 114 114 LEU CB C 40.871 0.3 1 753 114 114 LEU CG C 26.372 0.3 1 754 114 114 LEU CD1 C 22.546 0.3 1 755 114 114 LEU CD2 C 24.794 0.3 1 756 114 114 LEU N N 123.883 0.3 1 757 115 115 ASN H H 8.465 0.020 1 758 115 115 ASN HA H 4.229 0.020 1 759 115 115 ASN C C 176.198 0.3 1 760 115 115 ASN CA C 55.353 0.3 1 761 115 115 ASN CB C 36.986 0.3 1 762 115 115 ASN N N 121.151 0.3 1 763 116 116 ALA H H 7.313 0.020 1 764 116 116 ALA HA H 4.165 0.020 1 765 116 116 ALA HB H 1.438 0.020 1 766 116 116 ALA C C 174.872 0.3 1 767 116 116 ALA CA C 51.916 0.3 1 768 116 116 ALA CB C 19.054 0.3 1 769 116 116 ALA N N 120.463 0.3 1 770 117 117 LYS H H 7.875 0.020 1 771 117 117 LYS HA H 3.925 0.020 1 772 117 117 LYS C C 176.412 0.3 1 773 117 117 LYS CA C 57.326 0.3 1 774 117 117 LYS CB C 27.274 0.3 1 775 117 117 LYS N N 112.447 0.3 1 776 118 118 LEU H H 8.302 0.020 1 777 118 118 LEU HA H 4.011 0.020 1 778 118 118 LEU HB2 H 2.360 0.020 1 779 118 118 LEU HB3 H 2.360 0.020 1 780 118 118 LEU HG H 1.480 0.020 1 781 118 118 LEU HD1 H 0.911 0.020 2 782 118 118 LEU HD2 H 0.735 0.020 2 783 118 118 LEU C C 177.833 0.3 1 784 118 118 LEU CA C 55.843 0.3 1 785 118 118 LEU CB C 41.253 0.3 1 786 118 118 LEU CG C 26.751 0.3 1 787 118 118 LEU N N 120.178 0.3 1 788 119 119 ILE H H 6.954 0.020 1 789 119 119 ILE HA H 4.468 0.020 1 790 119 119 ILE HB H 1.586 0.020 1 791 119 119 ILE HG12 H 1.112 0.020 1 792 119 119 ILE HG13 H 1.112 0.020 1 793 119 119 ILE HG2 H 0.653 0.020 1 794 119 119 ILE HD1 H 0.683 0.020 1 795 119 119 ILE C C 174.045 0.3 1 796 119 119 ILE CA C 58.925 0.3 1 797 119 119 ILE CB C 41.491 0.3 1 798 119 119 ILE CG1 C 23.401 0.3 1 799 119 119 ILE CG2 C 18.249 0.3 1 800 119 119 ILE CD1 C 14.375 0.3 1 801 119 119 ILE N N 107.976 0.3 1 802 120 120 THR H H 6.951 0.020 1 803 120 120 THR HA H 4.287 0.020 1 804 120 120 THR HB H 4.565 0.020 1 805 120 120 THR HG2 H 1.221 0.020 1 806 120 120 THR C C 175.284 0.3 1 807 120 120 THR CA C 59.674 0.3 1 808 120 120 THR CB C 71.552 0.3 1 809 120 120 THR CG2 C 21.561 0.3 1 810 120 120 THR N N 110.398 0.3 1 811 121 121 GLN H H 8.836 0.020 1 812 121 121 GLN HA H 4.649 0.020 1 813 121 121 GLN C C 177.222 0.3 1 814 121 121 GLN CA C 57.991 0.3 1 815 121 121 GLN CB C 27.489 0.3 1 816 121 121 GLN N N 121.621 0.3 1 817 122 122 ARG H H 8.098 0.020 1 818 122 122 ARG HA H 3.901 0.020 1 819 122 122 ARG C C 177.321 0.3 1 820 122 122 ARG CA C 58.662 0.3 1 821 122 122 ARG CB C 29.000 0.3 1 822 122 122 ARG N N 119.059 0.3 1 823 123 123 LYS H H 7.508 0.020 1 824 123 123 LYS HA H 3.792 0.020 1 825 123 123 LYS C C 177.864 0.3 1 826 123 123 LYS CA C 59.729 0.3 1 827 123 123 LYS CB C 32.001 0.3 1 828 123 123 LYS N N 120.658 0.3 1 829 124 124 PHE H H 8.297 0.020 1 830 124 124 PHE HA H 3.616 0.020 1 831 124 124 PHE C C 177.856 0.3 1 832 124 124 PHE CA C 62.067 0.3 1 833 124 124 PHE CB C 39.031 0.3 1 834 124 124 PHE N N 119.164 0.3 1 835 125 125 ASP H H 9.338 0.020 1 836 125 125 ASP HA H 3.912 0.020 1 837 125 125 ASP C C 178.572 0.3 1 838 125 125 ASP CA C 56.786 0.3 1 839 125 125 ASP CB C 38.785 0.3 1 840 125 125 ASP N N 123.214 0.3 1 841 126 126 ASN H H 7.980 0.020 1 842 126 126 ASN HA H 4.339 0.020 1 843 126 126 ASN C C 176.501 0.3 1 844 126 126 ASN CA C 55.211 0.3 1 845 126 126 ASN CB C 36.555 0.3 1 846 126 126 ASN N N 120.048 0.3 1 847 127 127 LEU H H 8.201 0.020 1 848 127 127 LEU HA H 3.239 0.020 1 849 127 127 LEU HB2 H 1.189 0.020 1 850 127 127 LEU HB3 H 0.962 0.020 2 851 127 127 LEU HG H 1.19 0.020 1 852 127 127 LEU HD1 H 0.071 0.020 2 853 127 127 LEU HD2 H -0.530 0.020 2 854 127 127 LEU C C 178.099 0.3 1 855 127 127 LEU CA C 57.632 0.3 1 856 127 127 LEU CB C 40.409 0.3 1 857 127 127 LEU CG C 25.94 0.3 1 858 127 127 LEU CD1 C 22.576 0.3 1 859 127 127 LEU CD2 C 25.338 0.3 1 860 127 127 LEU N N 119.749 0.3 1 861 128 128 THR H H 6.988 0.020 1 862 128 128 THR HA H 4.210 0.020 1 863 128 128 THR HB H 4.434 0.020 1 864 128 128 THR HG2 H 0.704 0.020 1 865 128 128 THR C C 175.109 0.3 1 866 128 128 THR CA C 60.649 0.3 1 867 128 128 THR CB C 69.613 0.3 1 868 128 128 THR CG2 C 21.298 0.3 1 869 128 128 THR N N 101.558 0.3 1 870 129 129 LYS H H 7.038 0.020 1 871 129 129 LYS C C 178.762 0.3 1 872 129 129 LYS CA C 59.198 0.3 1 873 129 129 LYS CB C 32.022 0.3 1 874 129 129 LYS N N 124.999 0.3 1 875 130 130 ALA H H 10.519 0.020 1 876 130 130 ALA HA H 3.767 0.020 1 877 130 130 ALA HB H 1.324 0.020 1 878 130 130 ALA CA C 54.757 0.3 1 879 130 130 ALA CB C 18.733 0.3 1 880 130 130 ALA N N 124.821 0.3 1 881 131 131 GLU H H 8.072 0.020 1 882 131 131 GLU HA H 4.204 0.020 1 883 131 131 GLU HB2 H 2.175 0.020 1 884 131 131 GLU HB3 H 2.175 0.020 1 885 131 131 GLU C C 176.849 0.3 1 886 131 131 GLU CA C 57.345 0.3 1 887 131 131 GLU CB C 29.288 0.3 1 888 131 131 GLU N N 114.905 0.3 1 889 132 132 ARG H H 7.716 0.020 1 890 132 132 ARG HA H 4.499 0.020 1 891 132 132 ARG HB2 H 1.926 0.020 1 892 132 132 ARG HB3 H 1.926 0.020 1 893 132 132 ARG HG2 H 1.546 0.020 1 894 132 132 ARG HG3 H 1.546 0.020 1 895 132 132 ARG HD2 H 3.220 0.020 1 896 132 132 ARG HD3 H 3.220 0.020 2 897 132 132 ARG C C 176.679 0.3 1 898 132 132 ARG CA C 54.643 0.3 1 899 132 132 ARG CB C 30.089 0.3 1 900 132 132 ARG CG C 26.684 0.3 1 901 132 132 ARG CD C 42.575 0.3 1 902 132 132 ARG N N 119.208 0.3 1 903 133 133 GLY H H 7.551 0.020 1 904 133 133 GLY C C 174.696 0.3 1 905 133 133 GLY CA C 44.878 0.3 1 906 133 133 GLY N N 108.329 0.3 1 907 134 134 GLY H H 7.906 0.020 1 908 134 134 GLY C C 172.154 0.3 1 909 134 134 GLY CA C 44.622 0.3 1 910 134 134 GLY N N 108.466 0.3 1 911 135 135 LEU H H 8.029 0.020 1 912 135 135 LEU HA H 3.910 0.020 1 913 135 135 LEU HB2 H 1.170 0.020 1 914 135 135 LEU HB3 H 1.170 0.020 1 915 135 135 LEU HG H 1.274 0.020 1 916 135 135 LEU HD1 H 0.327 0.020 2 917 135 135 LEU HD2 H 0.466 0.020 2 918 135 135 LEU C C 182.584 0.3 1 919 135 135 LEU CA C 56.262 0.3 1 920 135 135 LEU CB C 42.465 0.3 1 921 135 135 LEU CG C 26.264 0.3 1 922 135 135 LEU CD1 C 25.303 0.3 1 923 135 135 LEU CD2 C 22.489 0.3 1 924 135 135 LEU N N 127.155 0.3 1 stop_ save_