data_28106 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and ILV methyl assignments for HNH domain of SpCas9 ; _BMRB_accession_number 28106 _BMRB_flat_file_name bmr28106.str _Entry_type original _Submission_date 2020-03-23 _Accession_date 2020-03-23 _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 McShan Andrew . . 2 'De Paula' Viviane S . 3 Moschidi Danai S. . 4 Sgourakis Nikolaos G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 145 "13C chemical shifts" 329 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-02 original BMRB . stop_ _Original_release_date 2020-03-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone and ILV methyl assignments for HNH domain of SpCas9 ; _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 McShan Andrew . . 2 'De Paula' Viviane . . 3 Moschidi Danai . . 4 Sgourakis Nikolaos . . 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 'HNH domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HNH domain' $HNH_domain 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_HNH_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HNH_domain _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; NSRERMKRIEEGIKELGSQI LKEHPVENTQLQNEKLYLYY LQNGRDMYVDQELDINRLSD YDVDHIVPQSFLKDDSIDNK VLTRSDKNRGKSDNVPSEEV VKKMKNYWRQLLNAKLITQR KFDNLTKAERGGL ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 SER 3 ARG 4 GLU 5 ARG 6 MET 7 LYS 8 ARG 9 ILE 10 GLU 11 GLU 12 GLY 13 ILE 14 LYS 15 GLU 16 LEU 17 GLY 18 SER 19 GLN 20 ILE 21 LEU 22 LYS 23 GLU 24 HIS 25 PRO 26 VAL 27 GLU 28 ASN 29 THR 30 GLN 31 LEU 32 GLN 33 ASN 34 GLU 35 LYS 36 LEU 37 TYR 38 LEU 39 TYR 40 TYR 41 LEU 42 GLN 43 ASN 44 GLY 45 ARG 46 ASP 47 MET 48 TYR 49 VAL 50 ASP 51 GLN 52 GLU 53 LEU 54 ASP 55 ILE 56 ASN 57 ARG 58 LEU 59 SER 60 ASP 61 TYR 62 ASP 63 VAL 64 ASP 65 HIS 66 ILE 67 VAL 68 PRO 69 GLN 70 SER 71 PHE 72 LEU 73 LYS 74 ASP 75 ASP 76 SER 77 ILE 78 ASP 79 ASN 80 LYS 81 VAL 82 LEU 83 THR 84 ARG 85 SER 86 ASP 87 LYS 88 ASN 89 ARG 90 GLY 91 LYS 92 SER 93 ASP 94 ASN 95 VAL 96 PRO 97 SER 98 GLU 99 GLU 100 VAL 101 VAL 102 LYS 103 LYS 104 MET 105 LYS 106 ASN 107 TYR 108 TRP 109 ARG 110 GLN 111 LEU 112 LEU 113 ASN 114 ALA 115 LYS 116 LEU 117 ILE 118 THR 119 GLN 120 ARG 121 LYS 122 PHE 123 ASP 124 ASN 125 LEU 126 THR 127 LYS 128 ALA 129 GLU 130 ARG 131 GLY 132 GLY 133 LEU 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 $HNH_domain 'Streptococcus pyogenes' 1314 Bacteria . Streptococcus pyogenes 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_domain 'recombinant technology' . Escherichia coli . pET 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_domain 1 mM '[U-15N; U-13C; ILV]' Hepes 20 mM 'natural abundance' NaCl 200 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HNH_domain 0.3 mM '[U-15N; U-2H; U-13C-all methyl carbons]' Hepes 20 mM 'natural abundance' NaCl 200 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HNH_domain 0.2 mM '[U-15N; U-2H; U-13C; IL(CD2)V(CG2)]' Hepes 20 mM 'natural abundance' NaCl 200 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 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_2D_1H-15N_TROSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_2 save_ save_2D_1H-13C_SOFAST_HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C SOFAST HMQC' _Sample_label $sample_1 save_ save_3D_Hm-CmHm_SOFAST_NOESY_HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Hm-CmHm SOFAST NOESY HMQC' _Sample_label $sample_1 save_ save_3D_Cm-CmHm_SOFAST_NOESY_HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Cm-CmHm SOFAST NOESY HMQC' _Sample_label $sample_1 save_ save_2D_1H-15N_SOFAST_HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N SOFAST HMQC' _Sample_label $sample_2 save_ save_2D_1H-13C_SOFAST_HMQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C SOFAST HMQC' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20mM Hepes, 200mM NaCl, pH 7.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 7.5 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.1013 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 '3D HNCA' '3D HNCO' '3D HN(COCA)CB' '2D 1H-15N TROSY' '2D 1H-13C SOFAST HMQC' '3D Hm-CmHm SOFAST NOESY HMQC' '3D Cm-CmHm SOFAST NOESY HMQC' '2D 1H-15N SOFAST HMQC' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'HNH domain' _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 ASN C C 175.527 0.000 1 2 1 1 ASN CA C 53.016 0.000 1 3 2 2 SER H H 8.169 0.000 1 4 2 2 SER C C 174.708 0.000 1 5 2 2 SER CA C 58.838 0.000 1 6 2 2 SER CB C 64.374 0.000 1 7 2 2 SER N N 116.965 0.000 1 8 3 3 ARG H H 9.069 0.000 1 9 3 3 ARG CA C 56.757 0.000 1 10 3 3 ARG CB C 28.699 0.000 1 11 3 3 ARG N N 120.978 0.000 1 12 4 4 GLU C C 178.841 0.000 1 13 4 4 GLU CA C 57.714 0.000 1 14 4 4 GLU CB C 28.481 0.000 1 15 5 5 ARG H H 8.122 0.000 1 16 5 5 ARG C C 177.521 0.000 1 17 5 5 ARG CA C 58.918 0.000 1 18 5 5 ARG CB C 29.546 0.000 1 19 5 5 ARG N N 120.358 0.000 1 20 6 6 MET H H 7.626 0.000 1 21 6 6 MET C C 177.508 0.000 1 22 6 6 MET CA C 55.871 0.000 1 23 6 6 MET CB C 32.745 0.000 1 24 6 6 MET N N 118.478 0.000 1 25 7 7 LYS H H 7.947 0.000 1 26 7 7 LYS CA C 57.789 0.000 1 27 7 7 LYS CB C 31.427 0.000 1 28 7 7 LYS N N 119.407 0.000 1 29 8 8 ARG C C 177.933 0.000 1 30 9 9 ILE H H 7.882 0.000 1 31 9 9 ILE HD1 H 0.989 0.000 1 32 9 9 ILE C C 177.071 0.000 1 33 9 9 ILE CA C 62.573 0.000 1 34 9 9 ILE CB C 36.982 0.000 1 35 9 9 ILE CD1 C 14.022 0.000 1 36 9 9 ILE N N 124.605 0.000 1 37 10 10 GLU H H 8.428 0.000 1 38 10 10 GLU C C 180.286 0.000 1 39 10 10 GLU CA C 59.112 0.000 1 40 10 10 GLU CB C 27.256 0.000 1 41 10 10 GLU N N 120.049 0.000 1 42 11 11 GLU H H 9.070 0.000 1 43 11 11 GLU C C 179.525 0.000 1 44 11 11 GLU CA C 57.856 0.000 1 45 11 11 GLU CB C 28.594 0.000 1 46 11 11 GLU N N 119.078 0.000 1 47 12 12 GLY H H 8.058 0.000 1 48 12 12 GLY C C 175.410 0.000 1 49 12 12 GLY CA C 46.158 0.000 1 50 12 12 GLY N N 108.865 0.000 1 51 13 13 ILE H H 8.979 0.000 1 52 13 13 ILE HD1 H 1.035 0.000 1 53 13 13 ILE C C 179.312 0.000 1 54 13 13 ILE CA C 61.316 0.000 1 55 13 13 ILE CB C 34.516 0.000 1 56 13 13 ILE CD1 C 10.578 0.000 1 57 13 13 ILE N N 122.964 0.000 1 58 14 14 LYS H H 7.459 0.000 1 59 14 14 LYS C C 180.255 0.000 1 60 14 14 LYS CA C 58.073 0.000 1 61 14 14 LYS CB C 30.963 0.000 1 62 14 14 LYS N N 120.913 0.000 1 63 15 15 GLU H H 7.701 0.000 1 64 15 15 GLU C C 178.825 0.000 1 65 15 15 GLU CA C 57.650 0.000 1 66 15 15 GLU CB C 28.267 0.000 1 67 15 15 GLU N N 120.940 0.000 1 68 16 16 LEU H H 7.987 0.000 1 69 16 16 LEU HD1 H 0.825 0.000 1 70 16 16 LEU HD2 H 0.854 0.000 1 71 16 16 LEU C C 178.229 0.000 1 72 16 16 LEU CA C 54.312 0.000 1 73 16 16 LEU CB C 42.240 0.000 1 74 16 16 LEU CD1 C 25.564 0.000 1 75 16 16 LEU CD2 C 23.378 0.000 1 76 16 16 LEU N N 116.845 0.000 1 77 17 17 GLY H H 7.960 0.000 1 78 17 17 GLY C C 175.076 0.000 1 79 17 17 GLY CA C 44.493 0.000 1 80 17 17 GLY N N 108.722 0.000 1 81 18 18 SER H H 7.222 0.000 1 82 18 18 SER CA C 54.440 0.000 1 83 18 18 SER CB C 62.591 0.000 1 84 18 18 SER N N 111.851 0.000 1 85 19 19 GLN C C 177.780 0.000 1 86 20 20 ILE H H 8.240 0.000 1 87 20 20 ILE HD1 H 0.674 0.000 1 88 20 20 ILE C C 175.818 0.000 1 89 20 20 ILE CA C 64.490 0.000 1 90 20 20 ILE CB C 37.736 0.000 1 91 20 20 ILE CD1 C 13.906 0.000 1 92 20 20 ILE N N 122.262 0.000 1 93 21 21 LEU H H 8.034 0.000 1 94 21 21 LEU HD1 H 0.963 0.000 1 95 21 21 LEU HD2 H 0.833 0.000 1 96 21 21 LEU C C 178.985 0.000 1 97 21 21 LEU CA C 54.755 0.000 1 98 21 21 LEU CB C 40.078 0.000 1 99 21 21 LEU CD1 C 25.664 0.000 1 100 21 21 LEU CD2 C 23.654 0.000 1 101 21 21 LEU N N 119.932 0.000 1 102 22 22 LYS H H 7.386 0.000 1 103 22 22 LYS C C 178.713 0.000 1 104 22 22 LYS CA C 56.292 0.000 1 105 22 22 LYS CB C 31.251 0.000 1 106 22 22 LYS N N 119.786 0.000 1 107 23 23 GLU H H 7.811 0.000 1 108 23 23 GLU C C 176.854 0.000 1 109 23 23 GLU CA C 56.773 0.000 1 110 23 23 GLU CB C 29.815 0.000 1 111 23 23 GLU N N 118.034 0.000 1 112 24 24 HIS H H 8.148 0.000 1 113 24 24 HIS CA C 50.934 0.000 1 114 24 24 HIS CB C 29.056 0.000 1 115 24 24 HIS N N 115.407 0.000 1 116 25 25 PRO C C 175.961 0.000 1 117 25 25 PRO CA C 62.707 0.000 1 118 25 25 PRO CB C 31.284 0.000 1 119 26 26 VAL H H 8.137 0.000 1 120 26 26 VAL HG1 H 0.299 0.000 1 121 26 26 VAL HG2 H 1.014 0.000 1 122 26 26 VAL C C 172.056 0.000 1 123 26 26 VAL CA C 58.396 0.000 1 124 26 26 VAL CB C 34.677 0.000 1 125 26 26 VAL CG1 C 18.407 0.000 1 126 26 26 VAL CG2 C 22.653 0.000 1 127 26 26 VAL N N 121.981 0.000 1 128 27 27 GLU H H 7.975 0.000 1 129 27 27 GLU CA C 53.178 0.000 1 130 27 27 GLU CB C 31.225 0.000 1 131 27 27 GLU N N 123.617 0.000 1 132 29 29 THR C C 177.439 0.000 1 133 30 30 GLN H H 7.652 0.000 1 134 30 30 GLN C C 178.210 0.000 1 135 30 30 GLN CA C 56.522 0.000 1 136 30 30 GLN CB C 28.463 0.000 1 137 30 30 GLN N N 119.836 0.000 1 138 31 31 LEU H H 7.356 0.000 1 139 31 31 LEU HD1 H 0.900 0.000 1 140 31 31 LEU HD2 H 0.877 0.000 1 141 31 31 LEU C C 175.171 0.000 1 142 31 31 LEU CA C 53.767 0.000 1 143 31 31 LEU CB C 39.505 0.000 1 144 31 31 LEU CD1 C 26.926 0.000 1 145 31 31 LEU CD2 C 22.687 0.009 1 146 31 31 LEU N N 115.363 0.000 1 147 32 32 GLN H H 7.046 0.000 1 148 32 32 GLN C C 176.162 0.000 1 149 32 32 GLN CA C 55.497 0.000 1 150 32 32 GLN CB C 27.698 0.000 1 151 32 32 GLN N N 115.409 0.000 1 152 33 33 ASN H H 7.258 0.000 1 153 33 33 ASN C C 174.297 0.000 1 154 33 33 ASN CA C 51.977 0.000 1 155 33 33 ASN CB C 38.839 0.000 1 156 33 33 ASN N N 118.868 0.000 1 157 34 34 GLU H H 8.780 0.000 1 158 34 34 GLU C C 177.305 0.000 1 159 34 34 GLU CA C 59.333 0.000 1 160 34 34 GLU CB C 30.054 0.000 1 161 34 34 GLU N N 129.115 0.000 1 162 35 35 LYS H H 7.869 0.000 1 163 35 35 LYS C C 177.460 0.000 1 164 35 35 LYS CA C 59.989 0.000 1 165 35 35 LYS CB C 32.445 0.000 1 166 35 35 LYS N N 115.575 0.000 1 167 36 36 LEU H H 7.644 0.000 1 168 36 36 LEU HD1 H 0.944 0.000 1 169 36 36 LEU HD2 H 1.051 0.000 1 170 36 36 LEU C C 178.304 0.000 1 171 36 36 LEU CA C 55.673 0.000 1 172 36 36 LEU CB C 41.266 0.000 1 173 36 36 LEU CD1 C 24.213 0.000 1 174 36 36 LEU CD2 C 26.532 0.000 1 175 36 36 LEU N N 119.846 0.000 1 176 37 37 TYR H H 8.430 0.000 1 177 37 37 TYR C C 177.639 0.000 1 178 37 37 TYR CA C 57.906 0.000 1 179 37 37 TYR CB C 37.023 0.000 1 180 37 37 TYR N N 117.902 0.000 1 181 38 38 LEU H H 8.201 0.000 1 182 38 38 LEU HD1 H 0.697 0.000 1 183 38 38 LEU HD2 H 0.795 0.000 1 184 38 38 LEU C C 177.384 0.000 1 185 38 38 LEU CA C 56.808 0.000 1 186 38 38 LEU CB C 42.200 0.000 1 187 38 38 LEU CD1 C 27.504 0.000 1 188 38 38 LEU CD2 C 23.873 0.000 1 189 38 38 LEU N N 116.722 0.000 1 190 39 39 TYR H H 8.092 0.000 1 191 39 39 TYR C C 177.227 0.000 1 192 39 39 TYR CA C 61.617 0.000 1 193 39 39 TYR CB C 36.642 0.000 1 194 39 39 TYR N N 118.851 0.000 1 195 40 40 TYR H H 7.756 0.000 1 196 40 40 TYR C C 179.186 0.000 1 197 40 40 TYR CA C 62.895 0.000 1 198 40 40 TYR CB C 38.931 0.000 1 199 40 40 TYR N N 117.942 0.000 1 200 41 41 LEU H H 8.614 0.000 1 201 41 41 LEU HD1 H 0.172 0.000 1 202 41 41 LEU HD2 H 0.806 0.000 1 203 41 41 LEU C C 177.242 0.000 1 204 41 41 LEU CA C 56.138 0.000 1 205 41 41 LEU CB C 41.156 0.000 1 206 41 41 LEU CD1 C 25.058 0.000 1 207 41 41 LEU CD2 C 22.642 0.000 1 208 41 41 LEU N N 120.495 0.000 1 209 42 42 GLN H H 7.217 0.000 1 210 42 42 GLN C C 178.384 0.000 1 211 42 42 GLN CA C 53.135 0.000 1 212 42 42 GLN CB C 26.349 0.000 1 213 42 42 GLN N N 111.245 0.000 1 214 43 43 ASN H H 8.724 0.000 1 215 43 43 ASN C C 174.761 0.000 1 216 43 43 ASN CA C 52.490 0.000 1 217 43 43 ASN CB C 37.415 0.000 1 218 43 43 ASN N N 123.069 0.000 1 219 44 44 GLY H H 8.313 0.000 1 220 44 44 GLY C C 173.273 0.000 1 221 44 44 GLY CA C 43.773 0.000 1 222 44 44 GLY N N 102.210 0.000 1 223 45 45 ARG H H 6.851 0.000 1 224 45 45 ARG C C 173.588 0.000 1 225 45 45 ARG CA C 52.893 0.000 1 226 45 45 ARG CB C 31.956 0.000 1 227 45 45 ARG N N 117.217 0.000 1 228 46 46 ASP H H 7.964 0.000 1 229 46 46 ASP C C 174.709 0.000 1 230 46 46 ASP CA C 52.819 0.000 1 231 46 46 ASP CB C 42.128 0.000 1 232 46 46 ASP N N 120.743 0.000 1 233 47 47 MET H H 6.815 0.000 1 234 47 47 MET C C 177.568 0.000 1 235 47 47 MET CA C 54.339 0.000 1 236 47 47 MET CB C 33.432 0.000 1 237 47 47 MET N N 120.302 0.000 1 238 48 48 TYR H H 8.927 0.000 1 239 48 48 TYR C C 174.247 0.000 1 240 48 48 TYR CA C 52.693 0.000 1 241 48 48 TYR CB C 39.427 0.000 1 242 48 48 TYR N N 115.442 0.000 1 243 49 49 VAL H H 7.096 0.000 1 244 49 49 VAL HG1 H 0.815 0.000 1 245 49 49 VAL HG2 H 0.881 0.000 1 246 49 49 VAL CA C 58.886 0.000 1 247 49 49 VAL CB C 35.699 0.000 1 248 49 49 VAL CG1 C 21.537 0.000 1 249 49 49 VAL CG2 C 21.214 0.000 1 250 49 49 VAL N N 116.551 0.000 1 251 53 53 LEU HD1 H 0.369 0.000 1 252 53 53 LEU HD2 H 0.111 0.000 1 253 53 53 LEU C C 174.636 0.000 1 254 53 53 LEU CD1 C 26.502 0.000 1 255 53 53 LEU CD2 C 21.279 0.000 1 256 54 54 ASP H H 8.490 0.000 1 257 54 54 ASP C C 177.126 0.000 1 258 54 54 ASP CA C 51.458 0.000 1 259 54 54 ASP CB C 41.069 0.000 1 260 54 54 ASP N N 123.384 0.000 1 261 55 55 ILE H H 8.322 0.000 1 262 55 55 ILE HD1 H 0.276 0.000 1 263 55 55 ILE C C 175.171 0.000 1 264 55 55 ILE CA C 62.459 0.000 1 265 55 55 ILE CB C 36.970 0.000 1 266 55 55 ILE CD1 C 14.198 0.000 1 267 55 55 ILE N N 129.232 0.000 1 268 56 56 ASN H H 8.380 0.000 1 269 56 56 ASN C C 176.091 0.000 1 270 56 56 ASN CA C 52.840 0.000 1 271 56 56 ASN CB C 38.321 0.000 1 272 56 56 ASN N N 117.537 0.000 1 273 57 57 ARG H H 7.834 0.000 1 274 57 57 ARG CA C 59.613 0.000 1 275 57 57 ARG CB C 28.623 0.000 1 276 57 57 ARG N N 119.849 0.000 1 277 58 58 LEU HD1 H 0.732 0.000 1 278 58 58 LEU HD2 H 0.790 0.000 1 279 58 58 LEU CD1 C 25.606 0.000 1 280 58 58 LEU CD2 C 23.582 0.000 1 281 62 62 ASP C C 175.327 0.000 1 282 63 63 VAL H H 8.399 0.000 1 283 63 63 VAL HG1 H 0.670 0.000 1 284 63 63 VAL HG2 H 0.918 0.000 1 285 63 63 VAL C C 175.427 0.000 1 286 63 63 VAL CA C 60.336 0.000 1 287 63 63 VAL CB C 30.416 0.000 1 288 63 63 VAL CG1 C 21.105 0.000 1 289 63 63 VAL CG2 C 22.902 0.000 1 290 63 63 VAL N N 121.657 0.000 1 291 64 64 ASP H H 9.014 0.000 1 292 64 64 ASP CA C 51.451 0.000 1 293 64 64 ASP CB C 44.968 0.000 1 294 64 64 ASP N N 129.572 0.000 1 295 66 66 ILE HD1 H 0.720 0.000 1 296 66 66 ILE CD1 C 15.596 0.000 1 297 67 67 VAL HG1 H 1.040 0.000 1 298 67 67 VAL HG2 H 0.831 0.003 1 299 67 67 VAL CG1 C 22.486 0.000 1 300 67 67 VAL CG2 C 20.736 0.000 1 301 70 70 SER C C 174.621 0.000 1 302 71 71 PHE H H 7.832 0.000 1 303 71 71 PHE C C 175.107 0.000 1 304 71 71 PHE CA C 57.905 0.000 1 305 71 71 PHE CB C 39.913 0.000 1 306 71 71 PHE N N 121.403 0.000 1 307 72 72 LEU H H 7.587 0.000 1 308 72 72 LEU HD1 H 0.913 0.000 1 309 72 72 LEU HD2 H 0.882 0.000 1 310 72 72 LEU C C 174.234 0.000 1 311 72 72 LEU CA C 53.350 0.000 1 312 72 72 LEU CB C 43.873 0.000 1 313 72 72 LEU CD1 C 23.684 0.000 1 314 72 72 LEU CD2 C 25.617 0.000 1 315 72 72 LEU N N 120.391 0.000 1 316 73 73 LYS H H 8.420 0.000 1 317 73 73 LYS C C 175.290 0.000 1 318 73 73 LYS CA C 54.177 0.000 1 319 73 73 LYS CB C 30.132 0.000 1 320 73 73 LYS N N 126.024 0.000 1 321 74 74 ASP H H 8.212 0.000 1 322 74 74 ASP CA C 53.162 0.000 1 323 74 74 ASP CB C 40.298 0.000 1 324 74 74 ASP N N 125.610 0.000 1 325 75 75 ASP C C 176.198 0.000 1 326 76 76 SER H H 8.554 0.000 1 327 76 76 SER C C 175.750 0.000 1 328 76 76 SER CA C 57.358 0.000 1 329 76 76 SER CB C 65.033 0.000 1 330 76 76 SER N N 118.443 0.000 1 331 77 77 ILE H H 8.599 0.000 1 332 77 77 ILE HD1 H 0.920 0.000 1 333 77 77 ILE C C 177.627 0.000 1 334 77 77 ILE CA C 60.487 0.000 1 335 77 77 ILE CB C 35.874 0.000 1 336 77 77 ILE CD1 C 10.763 0.000 1 337 77 77 ILE N N 121.548 0.000 1 338 78 78 ASP H H 7.706 0.000 1 339 78 78 ASP C C 174.605 0.000 1 340 78 78 ASP CA C 54.939 0.000 1 341 78 78 ASP CB C 40.811 0.000 1 342 78 78 ASP N N 119.129 0.000 1 343 79 79 ASN H H 7.777 0.000 1 344 79 79 ASN C C 174.479 0.000 1 345 79 79 ASN CA C 49.927 0.000 1 346 79 79 ASN CB C 40.214 0.000 1 347 79 79 ASN N N 115.602 0.000 1 348 80 80 LYS H H 7.207 0.000 1 349 80 80 LYS C C 174.917 0.000 1 350 80 80 LYS CA C 53.407 0.000 1 351 80 80 LYS CB C 38.008 0.000 1 352 80 80 LYS N N 119.535 0.000 1 353 81 81 VAL H H 8.083 0.000 1 354 81 81 VAL HG1 H 0.622 0.000 1 355 81 81 VAL HG2 H 0.298 0.000 1 356 81 81 VAL C C 172.620 0.000 1 357 81 81 VAL CA C 57.118 0.000 1 358 81 81 VAL CB C 34.616 0.000 1 359 81 81 VAL CG1 C 22.666 0.000 1 360 81 81 VAL CG2 C 17.948 0.000 1 361 81 81 VAL N N 108.291 0.000 1 362 82 82 LEU H H 9.522 0.000 1 363 82 82 LEU HD1 H 0.976 0.000 1 364 82 82 LEU HD2 H 1.014 0.000 1 365 82 82 LEU C C 175.486 0.000 1 366 82 82 LEU CA C 52.080 0.000 1 367 82 82 LEU CB C 44.368 0.000 1 368 82 82 LEU CD1 C 24.834 0.000 1 369 82 82 LEU CD2 C 27.459 0.000 1 370 82 82 LEU N N 125.159 0.000 1 371 83 83 THR H H 8.888 0.000 1 372 83 83 THR C C 171.197 0.000 1 373 83 83 THR CA C 57.576 0.000 1 374 83 83 THR CB C 69.405 0.000 1 375 83 83 THR N N 122.087 0.000 1 376 84 84 ARG H H 8.541 0.000 1 377 84 84 ARG CA C 57.510 0.000 1 378 84 84 ARG N N 127.946 0.000 1 379 95 95 VAL HG1 H 1.043 0.000 1 380 95 95 VAL HG2 H 0.825 0.000 1 381 95 95 VAL CG1 C 23.152 0.000 1 382 95 95 VAL CG2 C 19.047 0.000 1 383 97 97 SER C C 174.708 0.000 1 384 98 98 GLU H H 9.070 0.000 1 385 98 98 GLU C C 177.997 0.000 1 386 98 98 GLU CA C 58.714 0.000 1 387 98 98 GLU CB C 30.879 0.000 1 388 98 98 GLU N N 120.960 0.000 1 389 99 99 GLU H H 8.291 0.000 1 390 99 99 GLU C C 178.914 0.000 1 391 99 99 GLU CA C 58.197 0.000 1 392 99 99 GLU CB C 31.314 0.000 1 393 99 99 GLU N N 118.437 0.000 1 394 100 100 VAL H H 7.327 0.000 1 395 100 100 VAL HG1 H 1.259 0.000 1 396 100 100 VAL HG2 H 1.077 0.000 1 397 100 100 VAL C C 178.540 0.000 1 398 100 100 VAL CA C 65.122 0.000 1 399 100 100 VAL CB C 32.423 0.000 1 400 100 100 VAL CG1 C 21.395 0.000 1 401 100 100 VAL CG2 C 23.133 0.000 1 402 100 100 VAL N N 122.775 0.000 1 403 101 101 VAL H H 8.139 0.000 1 404 101 101 VAL HG1 H 1.072 0.000 1 405 101 101 VAL HG2 H 1.439 0.000 1 406 101 101 VAL C C 177.755 0.000 1 407 101 101 VAL CA C 64.568 0.000 1 408 101 101 VAL CB C 28.556 0.000 1 409 101 101 VAL CG1 C 22.869 0.000 1 410 101 101 VAL CG2 C 23.507 0.000 1 411 101 101 VAL N N 119.415 0.000 1 412 102 102 LYS H H 8.031 0.000 1 413 102 102 LYS CA C 57.990 0.000 1 414 102 102 LYS CB C 30.542 0.000 1 415 102 102 LYS N N 116.005 0.000 1 416 103 103 LYS H H 7.155 0.000 1 417 103 103 LYS C C 178.540 0.000 1 418 103 103 LYS CA C 56.951 0.000 1 419 103 103 LYS CB C 32.423 0.000 1 420 103 103 LYS N N 116.940 0.000 1 421 104 104 MET H H 7.832 0.000 1 422 104 104 MET C C 177.395 0.000 1 423 104 104 MET CA C 52.185 0.000 1 424 104 104 MET CB C 28.556 0.000 1 425 104 104 MET N N 114.826 0.000 1 426 105 105 LYS H H 7.830 0.000 1 427 105 105 LYS CA C 59.616 0.000 1 428 105 105 LYS CB C 30.542 0.000 1 429 105 105 LYS N N 119.968 0.000 1 430 106 106 ASN H H 8.340 0.000 1 431 106 106 ASN C C 177.933 0.000 1 432 106 106 ASN CA C 55.300 0.000 1 433 106 106 ASN CB C 36.844 0.000 1 434 106 106 ASN N N 116.625 0.000 1 435 107 107 TYR H H 7.882 0.000 1 436 107 107 TYR C C 177.867 0.000 1 437 107 107 TYR CA C 59.175 0.000 1 438 107 107 TYR CB C 36.982 0.000 1 439 107 107 TYR N N 124.599 0.000 1 440 108 108 TRP H H 8.429 0.000 1 441 108 108 TRP C C 178.827 0.000 1 442 108 108 TRP CA C 56.676 0.000 1 443 108 108 TRP CB C 27.256 0.000 1 444 108 108 TRP N N 120.044 0.000 1 445 109 109 ARG H H 9.071 0.000 1 446 109 109 ARG C C 178.249 0.000 1 447 109 109 ARG CA C 57.797 0.000 1 448 109 109 ARG CB C 28.594 0.000 1 449 109 109 ARG N N 119.071 0.000 1 450 110 110 GLN H H 7.689 0.000 1 451 110 110 GLN C C 179.842 0.000 1 452 110 110 GLN CA C 57.829 0.000 1 453 110 110 GLN CB C 27.423 0.000 1 454 110 110 GLN N N 120.577 0.000 1 455 111 111 LEU HD1 H 0.780 0.000 1 456 111 111 LEU HD2 H 0.742 0.000 1 457 111 111 LEU C C 179.221 0.000 1 458 111 111 LEU CD1 C 27.144 0.000 1 459 111 111 LEU CD2 C 21.206 0.000 1 460 112 112 LEU H H 8.402 0.000 1 461 112 112 LEU HD1 H 0.653 0.000 1 462 112 112 LEU HD2 H 0.233 0.000 1 463 112 112 LEU C C 180.815 0.000 1 464 112 112 LEU CA C 56.414 0.000 1 465 112 112 LEU CB C 41.107 0.000 1 466 112 112 LEU CD1 C 22.971 0.000 1 467 112 112 LEU CD2 C 25.260 0.000 1 468 112 112 LEU N N 123.670 0.000 1 469 113 113 ASN H H 8.491 0.000 1 470 113 113 ASN C C 176.235 0.000 1 471 113 113 ASN CA C 54.356 0.000 1 472 113 113 ASN CB C 37.082 0.000 1 473 113 113 ASN N N 120.912 0.000 1 474 114 114 ALA H H 7.344 0.000 1 475 114 114 ALA C C 174.933 0.000 1 476 114 114 ALA CA C 50.925 0.000 1 477 114 114 ALA CB C 18.584 0.000 1 478 114 114 ALA N N 120.313 0.000 1 479 115 115 LYS H H 7.877 0.000 1 480 115 115 LYS C C 176.487 0.000 1 481 115 115 LYS CA C 56.386 0.000 1 482 115 115 LYS CB C 27.267 0.000 1 483 115 115 LYS N N 112.226 0.000 1 484 116 116 LEU H H 8.309 0.000 1 485 116 116 LEU HD1 H 0.930 0.000 1 486 116 116 LEU HD2 H 1.108 0.000 1 487 116 116 LEU C C 177.765 0.000 1 488 116 116 LEU CA C 54.909 0.000 1 489 116 116 LEU CB C 40.787 0.000 1 490 116 116 LEU CD1 C 26.620 0.000 1 491 116 116 LEU CD2 C 23.781 0.000 1 492 116 116 LEU N N 119.978 0.000 1 493 117 117 ILE H H 6.949 0.000 1 494 117 117 ILE HD1 H 0.855 0.000 1 495 117 117 ILE C C 174.133 0.000 1 496 117 117 ILE CA C 57.811 0.000 1 497 117 117 ILE CB C 40.855 0.000 1 498 117 117 ILE CD1 C 14.557 0.000 1 499 117 117 ILE N N 107.602 0.000 1 500 118 118 THR H H 7.002 0.000 1 501 118 118 THR C C 175.372 0.000 1 502 118 118 THR CA C 58.736 0.000 1 503 118 118 THR CB C 71.381 0.000 1 504 118 118 THR N N 110.121 0.000 1 505 119 119 GLN H H 8.849 0.000 1 506 119 119 GLN C C 177.283 0.000 1 507 119 119 GLN CA C 57.092 0.000 1 508 119 119 GLN CB C 27.734 0.000 1 509 119 119 GLN N N 121.443 0.000 1 510 120 120 ARG H H 8.090 0.000 1 511 120 120 ARG C C 177.424 0.000 1 512 120 120 ARG CA C 57.751 0.000 1 513 120 120 ARG CB C 29.123 0.000 1 514 120 120 ARG N N 118.869 0.000 1 515 121 121 LYS H H 7.549 0.000 1 516 121 121 LYS C C 177.909 0.000 1 517 121 121 LYS CA C 58.788 0.000 1 518 121 121 LYS CB C 31.888 0.000 1 519 121 121 LYS N N 120.483 0.000 1 520 122 122 PHE H H 8.326 0.000 1 521 122 122 PHE C C 177.890 0.000 1 522 122 122 PHE CA C 61.110 0.000 1 523 122 122 PHE CB C 39.002 0.000 1 524 122 122 PHE N N 119.144 0.000 1 525 123 123 ASP H H 9.305 0.000 1 526 123 123 ASP C C 178.557 0.000 1 527 123 123 ASP CA C 55.822 0.000 1 528 123 123 ASP CB C 38.889 0.000 1 529 123 123 ASP N N 122.944 0.000 1 530 124 124 ASN H H 8.007 0.000 1 531 124 124 ASN C C 176.440 0.000 1 532 124 124 ASN CA C 54.297 0.000 1 533 124 124 ASN CB C 36.730 0.000 1 534 124 124 ASN N N 119.947 0.000 1 535 125 125 LEU H H 8.203 0.000 1 536 125 125 LEU HD1 H -0.349 0.000 1 537 125 125 LEU HD2 H 0.268 0.000 1 538 125 125 LEU C C 178.084 0.000 1 539 125 125 LEU CA C 56.476 0.000 1 540 125 125 LEU CB C 39.725 0.000 1 541 125 125 LEU CD1 C 25.714 0.000 1 542 125 125 LEU CD2 C 22.949 0.000 1 543 125 125 LEU N N 119.391 0.000 1 544 126 126 THR H H 7.026 0.000 1 545 126 126 THR C C 175.182 0.000 1 546 126 126 THR CA C 59.661 0.000 1 547 126 126 THR CB C 69.328 0.000 1 548 126 126 THR N N 101.752 0.000 1 549 127 127 LYS H H 7.070 0.000 1 550 127 127 LYS CA C 58.304 0.000 1 551 127 127 LYS CB C 32.225 0.000 1 552 127 127 LYS N N 124.731 0.000 1 553 128 128 ALA C C 180.177 0.000 1 554 129 129 GLU H H 8.095 0.000 1 555 129 129 GLU C C 176.940 0.000 1 556 129 129 GLU CA C 56.306 0.000 1 557 129 129 GLU CB C 29.376 0.000 1 558 129 129 GLU N N 114.570 0.000 1 559 130 130 ARG H H 7.739 0.000 1 560 130 130 ARG CA C 53.539 0.000 1 561 130 130 ARG CB C 29.262 0.000 1 562 130 130 ARG N N 119.083 0.000 1 563 133 133 LEU HD1 H 0.535 0.000 1 564 133 133 LEU HD2 H 0.566 0.000 1 565 133 133 LEU CD1 C 25.432 0.000 1 566 133 133 LEU CD2 C 22.727 0.000 1 stop_ save_