data_50301 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Urea Denatured Staphylococcal Nuclease ; _BMRB_accession_number 50301 _BMRB_flat_file_name bmr50301.str _Entry_type original _Submission_date 2020-05-29 _Accession_date 2020-05-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone resonance assignments of unfolded staphylococcal nuclease (micrococcal nuclease) in 2.9 M urea.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mizukami Takuya . . 2 Furuzawa Shunta . . 3 Itoh Satoru G. . 4 Segawa Saho . . 5 Ikura Teikichi . . 6 Ihara Kunio . . 7 Okumura Hisashi . . 8 Roder Heinrich . . 9 Maki Kosuke . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 95 "13C chemical shifts" 227 "15N chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-01 update BMRB 'update entry citation' 2020-07-15 original author 'original release' stop_ _Original_release_date 2020-05-29 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Energetics and kinetics of substrate analog-coupled staphylococcal nuclease folding revealed by a statistical mechanical approach ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32737158 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mizukami Takuya . . 2 Furuzawa Shunta . . 3 Itoh Satoru G. . 4 Segawa Saho . . 5 Ikura Teikichi . . 6 Ihara Kunio . . 7 Okumura Hisashi . . 8 Roder Heinrich . . 9 Maki Kosuke . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 117 _Journal_issue 33 _Journal_ISSN 1091-6490 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 19953 _Page_last 19962 _Year 2020 _Details . loop_ _Keyword 'SNase, micrococcal nuclease, unfolded protein' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Staphylococcal nuclease' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Staphylococcal nuclease' $entity_1 stop_ _System_molecular_weight . _System_physical_state denatured _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 16811 _Mol_thiol_state 'not present' loop_ _Biological_function 'endo-/exonuclease with preference for single-stranded DNA or RNA' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 149 _Mol_residue_sequence ; ATSTKKLHKEPATLIKAIDG DTVKLMYKGQPMTFRLLLVD TPETKHPKKGVEKYGPEASA FTKKMVENAKKIEVEFDKGQ RTDKYGRGLAYIYADGKMVN EALVRQGLAKVAYVYKPNNT HEQHLRKSEAQAKKEKLNIW SEDNADSGQ ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 SER 4 THR 5 LYS 6 LYS 7 LEU 8 HIS 9 LYS 10 GLU 11 PRO 12 ALA 13 THR 14 LEU 15 ILE 16 LYS 17 ALA 18 ILE 19 ASP 20 GLY 21 ASP 22 THR 23 VAL 24 LYS 25 LEU 26 MET 27 TYR 28 LYS 29 GLY 30 GLN 31 PRO 32 MET 33 THR 34 PHE 35 ARG 36 LEU 37 LEU 38 LEU 39 VAL 40 ASP 41 THR 42 PRO 43 GLU 44 THR 45 LYS 46 HIS 47 PRO 48 LYS 49 LYS 50 GLY 51 VAL 52 GLU 53 LYS 54 TYR 55 GLY 56 PRO 57 GLU 58 ALA 59 SER 60 ALA 61 PHE 62 THR 63 LYS 64 LYS 65 MET 66 VAL 67 GLU 68 ASN 69 ALA 70 LYS 71 LYS 72 ILE 73 GLU 74 VAL 75 GLU 76 PHE 77 ASP 78 LYS 79 GLY 80 GLN 81 ARG 82 THR 83 ASP 84 LYS 85 TYR 86 GLY 87 ARG 88 GLY 89 LEU 90 ALA 91 TYR 92 ILE 93 TYR 94 ALA 95 ASP 96 GLY 97 LYS 98 MET 99 VAL 100 ASN 101 GLU 102 ALA 103 LEU 104 VAL 105 ARG 106 GLN 107 GLY 108 LEU 109 ALA 110 LYS 111 VAL 112 ALA 113 TYR 114 VAL 115 TYR 116 LYS 117 PRO 118 ASN 119 ASN 120 THR 121 HIS 122 GLU 123 GLN 124 HIS 125 LEU 126 ARG 127 LYS 128 SER 129 GLU 130 ALA 131 GLN 132 ALA 133 LYS 134 LYS 135 GLU 136 LYS 137 LEU 138 ASN 139 ILE 140 TRP 141 SER 142 GLU 143 ASP 144 ASN 145 ALA 146 ASP 147 SER 148 GLY 149 GLN 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 PDB 1EY0 SNase . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity_1 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus Foggie stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli . plasmid pMT7-SN 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_1 650 uM '[U-100% 13C; U-100% 15N]' MOPS 10 mM 'natural abundance' CaCl2 10 mM 'natural abundance' urea 2.91 M 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 4.0 loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE NEO' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 0.04 . M pH 5.4 . pH pressure 1 . atm temperature 295 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.650 internal indirect . . . 0.25145 water H 1 protons ppm 4.650 internal direct . . . 1 water N 15 protons ppm 4.650 internal indirect . . . 0.101329 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'Staphylococcal nuclease' _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 ALA CA C 49.092 0.00 1 2 1 1 ALA CB C 16.694 0.00 1 3 2 2 THR H H 8.590 0.00 1 4 2 2 THR CA C 59.242 0.02 1 5 2 2 THR CB C 67.226 0.04 1 6 2 2 THR N N 114.876 0.01 1 7 3 3 SER H H 8.471 0.00 1 8 3 3 SER CA C 55.279 0.02 1 9 3 3 SER CB C 61.150 0.00 1 10 3 3 SER N N 118.590 0.01 1 11 4 4 THR H H 8.288 0.00 1 12 4 4 THR CA C 59.150 0.03 1 13 4 4 THR CB C 66.995 0.03 1 14 4 4 THR N N 116.674 0.00 1 15 5 5 LYS H H 8.277 0.00 1 16 5 5 LYS CA C 53.754 0.00 1 17 5 5 LYS CB C 30.351 0.00 1 18 5 5 LYS N N 124.010 0.01 1 19 7 7 LEU CA C 52.368 0.01 1 20 7 7 LEU CB C 39.895 0.02 1 21 8 8 HIS H H 8.551 0.00 1 22 8 8 HIS CA C 52.383 0.00 1 23 8 8 HIS CB C 26.631 0.00 1 24 8 8 HIS N N 120.038 0.01 1 25 9 9 LYS CB C 30.400 0.00 1 26 10 10 GLU H H 8.457 0.00 1 27 10 10 GLU N N 119.848 0.00 1 28 11 11 PRO CA C 60.291 0.00 1 29 11 11 PRO CB C 29.433 0.00 1 30 12 12 ALA H H 8.409 0.00 1 31 12 12 ALA CA C 49.827 0.02 1 32 12 12 ALA CB C 16.502 0.01 1 33 12 12 ALA N N 124.383 0.01 1 34 13 13 THR H H 8.066 0.00 1 35 13 13 THR CA C 59.060 0.08 1 36 13 13 THR CB C 67.057 0.04 1 37 13 13 THR N N 113.821 0.03 1 38 14 14 LEU H H 8.222 0.00 1 39 14 14 LEU CA C 52.364 0.00 1 40 14 14 LEU CB C 39.831 0.00 1 41 14 14 LEU N N 125.216 0.04 1 42 15 15 ILE CA C 58.099 0.00 1 43 15 15 ILE CB C 35.852 0.00 1 44 16 16 LYS H H 8.371 0.00 1 45 16 16 LYS CA C 53.291 0.02 1 46 16 16 LYS CB C 30.584 0.00 1 47 16 16 LYS N N 126.546 0.03 1 48 17 17 ALA H H 8.337 0.00 1 49 17 17 ALA CA C 49.553 0.02 1 50 17 17 ALA CB C 16.520 0.01 1 51 17 17 ALA N N 126.280 0.03 1 52 18 18 ILE H H 8.179 0.00 1 53 18 18 ILE CA C 58.476 0.00 1 54 18 18 ILE CB C 36.152 0.00 1 55 18 18 ILE N N 120.299 0.04 1 56 19 19 ASP CA C 51.477 0.00 1 57 19 19 ASP CB C 38.543 0.00 1 58 20 20 GLY H H 8.285 0.00 1 59 20 20 GLY CA C 42.950 0.00 1 60 20 20 GLY N N 109.307 0.04 1 61 21 21 ASP CA C 51.700 0.02 1 62 21 21 ASP CB C 38.362 0.02 1 63 22 22 THR H H 8.069 0.00 1 64 22 22 THR CA C 59.702 0.00 1 65 22 22 THR CB C 67.016 0.00 1 66 22 22 THR N N 114.176 0.09 1 67 23 23 VAL H H 8.039 0.00 1 68 23 23 VAL CA C 60.213 0.15 1 69 23 23 VAL CB C 29.663 0.01 1 70 23 23 VAL N N 122.577 0.03 1 71 24 24 LYS H H 8.514 0.00 1 72 24 24 LYS CA C 53.663 0.00 1 73 24 24 LYS CB C 30.486 0.00 1 74 24 24 LYS N N 122.550 0.02 1 75 38 38 LEU CA C 52.196 0.00 1 76 38 38 LEU CB C 39.507 0.00 1 77 39 39 VAL H H 8.058 0.00 1 78 39 39 VAL N N 120.695 0.03 1 79 40 40 ASP CA C 51.322 0.04 1 80 40 40 ASP CB C 38.593 0.00 1 81 41 41 THR H H 8.081 0.00 1 82 41 41 THR CA C 56.812 0.00 1 83 41 41 THR CB C 66.954 0.00 1 84 41 41 THR N N 116.083 0.06 1 85 42 42 PRO CA C 60.874 0.00 1 86 42 42 PRO CB C 29.348 0.00 1 87 43 43 GLU H H 8.481 0.00 1 88 43 43 GLU CA C 54.059 0.01 1 89 43 43 GLU CB C 27.366 0.02 1 90 43 43 GLU N N 120.302 0.08 1 91 44 44 THR H H 8.099 0.00 1 92 44 44 THR CA C 59.373 0.00 1 93 44 44 THR CB C 66.954 0.00 1 94 44 44 THR N N 115.795 0.01 1 95 45 45 LYS CA C 53.391 0.00 1 96 45 45 LYS CB C 30.726 0.00 1 97 46 46 HIS H H 8.575 0.00 1 98 46 46 HIS CA C 51.558 0.00 1 99 46 46 HIS CB C 26.705 0.00 1 100 46 46 HIS N N 124.212 0.02 1 101 49 49 LYS CA C 53.675 0.00 1 102 49 49 LYS CB C 30.674 0.00 1 103 50 50 GLY H H 8.461 0.00 1 104 50 50 GLY CA C 42.440 0.01 1 105 50 50 GLY N N 111.014 0.01 1 106 51 51 VAL H H 7.994 0.00 1 107 51 51 VAL CA C 59.460 0.01 1 108 51 51 VAL CB C 30.032 0.04 1 109 51 51 VAL N N 118.911 0.00 1 110 52 52 GLU H H 8.493 0.00 1 111 52 52 GLU CA C 53.671 0.00 1 112 52 52 GLU CB C 27.417 0.00 1 113 52 52 GLU N N 124.731 0.05 1 114 54 54 TYR CA C 54.615 0.00 1 115 54 54 TYR CB C 36.603 0.00 1 116 55 55 GLY H H 8.226 0.00 1 117 55 55 GLY CA C 41.936 0.00 1 118 55 55 GLY N N 110.381 0.01 1 119 56 56 PRO CA C 60.656 0.02 1 120 56 56 PRO CB C 29.471 0.03 1 121 57 57 GLU H H 8.601 0.00 1 122 57 57 GLU CA C 53.949 0.02 1 123 57 57 GLU CB C 27.029 0.10 1 124 57 57 GLU N N 120.536 0.03 1 125 58 58 ALA H H 8.212 0.00 1 126 58 58 ALA CA C 50.002 0.00 1 127 58 58 ALA CB C 16.514 0.01 1 128 58 58 ALA N N 124.752 0.05 1 129 59 59 SER H H 8.168 0.00 1 130 59 59 SER CA C 55.623 0.01 1 131 59 59 SER CB C 61.030 0.03 1 132 59 59 SER N N 114.688 0.02 1 133 60 60 ALA H H 8.188 0.00 1 134 60 60 ALA CA C 50.139 0.01 1 135 60 60 ALA CB C 16.444 0.01 1 136 60 60 ALA N N 125.390 0.01 1 137 61 61 PHE H H 8.043 0.00 1 138 61 61 PHE CA C 55.099 0.00 1 139 61 61 PHE CB C 36.769 0.00 1 140 61 61 PHE N N 118.457 0.00 1 141 62 62 THR H H 7.905 0.00 1 142 62 62 THR CA C 59.206 0.00 1 143 62 62 THR CB C 67.152 0.00 1 144 62 62 THR N N 115.699 0.05 1 145 65 65 MET CA C 52.834 0.06 1 146 65 65 MET CB C 30.194 0.00 1 147 66 66 VAL H H 8.175 0.00 1 148 66 66 VAL CA C 59.455 0.12 1 149 66 66 VAL CB C 30.213 0.05 1 150 66 66 VAL N N 121.692 0.02 1 151 67 67 GLU H H 8.371 0.00 1 152 67 67 GLU CA C 53.537 0.00 1 153 67 67 GLU CB C 27.494 0.00 1 154 67 67 GLU N N 124.142 0.02 1 155 72 72 ILE CA C 58.344 0.01 1 156 72 72 ILE CB C 35.955 0.01 1 157 73 73 GLU H H 8.460 0.00 1 158 73 73 GLU CA C 53.418 0.05 1 159 73 73 GLU CB C 27.526 0.05 1 160 73 73 GLU N N 125.658 0.09 1 161 74 74 VAL H H 8.150 0.00 1 162 74 74 VAL CA C 59.666 0.09 1 163 74 74 VAL CB C 30.146 0.04 1 164 74 74 VAL N N 121.328 0.05 1 165 75 75 GLU H H 8.458 0.00 1 166 75 75 GLU CA C 53.623 0.13 1 167 75 75 GLU CB C 27.588 0.01 1 168 75 75 GLU N N 124.591 0.06 1 169 76 76 PHE H H 8.220 0.00 1 170 76 76 PHE CA C 54.972 0.08 1 171 76 76 PHE CB C 37.015 0.08 1 172 76 76 PHE N N 121.519 0.03 1 173 77 77 ASP H H 8.340 0.00 1 174 77 77 ASP CA C 51.386 0.02 1 175 77 77 ASP CB C 38.486 0.06 1 176 77 77 ASP N N 121.868 0.08 1 177 78 78 LYS H H 8.247 0.00 1 178 78 78 LYS CA C 54.018 0.01 1 179 78 78 LYS CB C 29.902 0.02 1 180 78 78 LYS N N 122.357 0.11 1 181 79 79 GLY H H 8.407 0.00 1 182 79 79 GLY CA C 42.665 0.02 1 183 79 79 GLY N N 108.951 0.04 1 184 80 80 GLN H H 8.120 0.00 1 185 80 80 GLN CA C 53.013 0.00 1 186 80 80 GLN CB C 26.861 0.00 1 187 80 80 GLN N N 119.600 0.02 1 188 81 81 ARG CA C 53.532 0.00 1 189 81 81 ARG CB C 28.232 0.00 1 190 82 82 THR H H 8.196 0.00 1 191 82 82 THR CA C 58.668 0.02 1 192 82 82 THR CB C 67.462 0.01 1 193 82 82 THR N N 114.560 0.02 1 194 83 83 ASP H H 8.404 0.00 1 195 83 83 ASP CA C 51.140 0.00 1 196 83 83 ASP CB C 38.576 0.00 1 197 83 83 ASP N N 122.326 0.03 1 198 84 84 LYS CA C 54.523 0.00 1 199 84 84 LYS CB C 29.945 0.02 1 200 85 85 TYR H H 8.089 0.00 1 201 85 85 TYR CA C 54.995 0.02 1 202 85 85 TYR CB C 35.825 0.00 1 203 85 85 TYR N N 119.319 0.04 1 204 86 86 GLY H H 8.138 0.00 1 205 86 86 GLY CA C 42.853 0.03 1 206 86 86 GLY N N 109.663 0.03 1 207 87 87 ARG H H 8.275 0.00 1 208 87 87 ARG CA C 53.422 0.01 1 209 87 87 ARG CB C 28.006 0.03 1 210 87 87 ARG N N 120.516 0.03 1 211 88 88 GLY H H 8.466 0.00 1 212 88 88 GLY CA C 42.656 0.02 1 213 88 88 GLY N N 109.716 0.03 1 214 89 89 LEU H H 8.009 0.00 1 215 89 89 LEU CA C 52.252 0.04 1 216 89 89 LEU CB C 39.902 0.01 1 217 89 89 LEU N N 121.416 0.02 1 218 90 90 ALA H H 8.198 0.00 1 219 90 90 ALA CA C 49.643 0.01 1 220 90 90 ALA CB C 16.471 0.01 1 221 90 90 ALA N N 124.494 0.05 1 222 91 91 TYR H H 7.973 0.00 1 223 91 91 TYR CA C 55.020 0.01 1 224 91 91 TYR CB C 36.289 0.02 1 225 91 91 TYR N N 119.215 0.00 1 226 92 92 ILE H H 7.859 0.00 1 227 92 92 ILE CA C 58.061 0.04 1 228 92 92 ILE CB C 36.261 0.00 1 229 92 92 ILE N N 122.159 0.01 1 230 93 93 TYR H H 8.123 0.00 1 231 93 93 TYR CA C 54.775 0.00 1 232 93 93 TYR CB C 36.265 0.00 1 233 93 93 TYR N N 124.036 0.06 1 234 95 95 ASP CA C 51.522 0.00 1 235 95 95 ASP CB C 38.283 0.00 1 236 96 96 GLY H H 8.231 0.00 1 237 96 96 GLY CA C 42.912 0.02 1 238 96 96 GLY N N 108.312 0.01 1 239 97 97 LYS H H 8.002 0.00 1 240 97 97 LYS CA C 53.610 0.04 1 241 97 97 LYS CB C 30.450 0.02 1 242 97 97 LYS N N 120.427 0.05 1 243 98 98 MET H H 8.388 0.00 1 244 98 98 MET CA C 52.806 0.07 1 245 98 98 MET CB C 30.227 0.03 1 246 98 98 MET N N 122.507 0.08 1 247 99 99 VAL H H 8.175 0.00 1 248 99 99 VAL CA C 59.581 0.03 1 249 99 99 VAL CB C 30.211 0.11 1 250 99 99 VAL N N 121.692 0.02 1 251 100 100 ASN H H 8.445 0.00 1 252 100 100 ASN CA C 50.529 0.00 1 253 100 100 ASN CB C 36.088 0.01 1 254 100 100 ASN N N 122.338 0.02 1 255 101 101 GLU H H 8.455 0.00 1 256 101 101 GLU CB C 27.152 0.00 1 257 101 101 GLU N N 122.476 0.04 1 258 102 102 ALA CA C 50.291 0.00 1 259 102 102 ALA CB C 16.055 0.00 1 260 103 103 LEU H H 7.873 0.00 1 261 103 103 LEU CA C 52.866 0.02 1 262 103 103 LEU CB C 39.501 0.02 1 263 103 103 LEU N N 119.920 0.06 1 264 104 104 VAL H H 7.900 0.00 1 265 104 104 VAL CA C 60.217 0.00 1 266 104 104 VAL CB C 29.759 0.00 1 267 104 104 VAL N N 120.695 0.05 1 268 105 105 ARG CA C 53.117 0.00 1 269 105 105 ARG CB C 27.070 0.00 1 270 106 106 GLN H H 8.607 0.00 1 271 106 106 GLN CA C 52.938 0.55 1 272 106 106 GLN CB C 26.841 0.00 1 273 106 106 GLN N N 120.167 0.01 1 274 107 107 GLY H H 8.323 0.00 1 275 107 107 GLY CA C 42.648 0.03 1 276 107 107 GLY N N 109.663 0.03 1 277 108 108 LEU H H 8.022 0.00 1 278 108 108 LEU CA C 52.327 0.00 1 279 108 108 LEU CB C 39.833 0.00 1 280 108 108 LEU N N 121.683 0.03 1 281 109 109 ALA CA C 49.765 0.00 1 282 109 109 ALA CB C 16.462 0.00 1 283 110 110 LYS H H 8.231 0.00 1 284 110 110 LYS CA C 53.567 0.02 1 285 110 110 LYS CB C 30.416 0.03 1 286 110 110 LYS N N 120.845 0.06 1 287 111 111 VAL H H 8.051 0.00 1 288 111 111 VAL CA C 59.176 0.01 1 289 111 111 VAL CB C 30.229 0.04 1 290 111 111 VAL N N 121.297 0.03 1 291 112 112 ALA H H 8.282 0.00 1 292 112 112 ALA CA C 49.391 0.02 1 293 112 112 ALA CB C 16.624 0.01 1 294 112 112 ALA N N 127.867 0.02 1 295 113 113 TYR H H 8.099 0.00 1 296 113 113 TYR CA C 55.133 0.00 1 297 113 113 TYR CB C 36.436 0.00 1 298 113 113 TYR N N 120.663 0.01 1 299 114 114 VAL H H 7.902 0.00 1 300 114 114 VAL CA C 58.965 0.00 1 301 114 114 VAL CB C 30.487 0.01 1 302 114 114 VAL N N 123.681 0.02 1 303 115 115 TYR H H 8.278 0.00 1 304 115 115 TYR CA C 55.154 0.01 1 305 115 115 TYR CB C 36.179 0.02 1 306 115 115 TYR N N 125.610 0.04 1 307 116 116 LYS H H 8.097 0.00 1 308 116 116 LYS CA C 50.736 0.00 1 309 116 116 LYS CB C 30.356 0.00 1 310 116 116 LYS N N 126.164 0.01 1 311 117 117 PRO CA C 60.213 0.00 1 312 117 117 PRO CB C 29.461 0.01 1 313 118 118 ASN H H 8.500 0.00 1 314 118 118 ASN CA C 50.380 0.01 1 315 118 118 ASN CB C 36.134 0.02 1 316 118 118 ASN N N 118.922 0.02 1 317 119 119 ASN H H 8.386 0.00 1 318 119 119 ASN CA C 50.374 0.01 1 319 119 119 ASN CB C 36.126 0.01 1 320 119 119 ASN N N 119.679 0.02 1 321 120 120 THR H H 8.115 0.00 1 322 120 120 THR CA C 59.523 0.00 1 323 120 120 THR CB C 66.886 0.03 1 324 120 120 THR N N 113.944 0.01 1 325 121 121 HIS H H 8.495 0.00 1 326 121 121 HIS CA C 52.794 0.04 1 327 121 121 HIS CB C 26.179 0.04 1 328 121 121 HIS N N 120.187 0.02 1 329 122 122 GLU H H 8.316 0.00 1 330 122 122 GLU CA C 53.806 0.00 1 331 122 122 GLU CB C 27.523 0.00 1 332 122 122 GLU N N 121.838 0.13 1 333 125 125 LEU CA C 52.439 0.00 1 334 125 125 LEU CB C 39.814 0.00 1 335 126 126 ARG H H 8.471 0.00 1 336 126 126 ARG CA C 53.329 0.00 1 337 126 126 ARG CB C 28.180 0.00 1 338 126 126 ARG N N 122.802 0.00 1 339 127 127 LYS H H 8.455 0.00 1 340 127 127 LYS CA C 53.918 0.00 1 341 127 127 LYS CB C 30.471 0.01 1 342 127 127 LYS N N 123.720 0.02 1 343 128 128 SER H H 8.405 0.00 1 344 128 128 SER CA C 55.547 0.02 1 345 128 128 SER CB C 61.034 0.03 1 346 128 128 SER N N 117.414 0.02 1 347 129 129 GLU H H 8.471 0.00 1 348 129 129 GLU CA C 53.682 0.00 1 349 129 129 GLU CB C 27.732 0.00 1 350 129 129 GLU N N 123.130 0.08 1 351 130 130 ALA CA C 50.124 0.00 1 352 130 130 ALA CB C 16.493 0.08 1 353 131 131 GLN H H 8.225 0.00 1 354 131 131 GLN CA C 53.205 0.04 1 355 131 131 GLN CB C 26.771 0.02 1 356 131 131 GLN N N 119.321 0.02 1 357 132 132 ALA H H 8.242 0.00 1 358 132 132 ALA CA C 49.921 0.00 1 359 132 132 ALA CB C 16.510 0.00 1 360 132 132 ALA N N 125.098 0.06 1 361 135 135 GLU CA C 53.665 0.00 1 362 135 135 GLU CB C 27.655 0.00 1 363 136 136 LYS H H 8.321 0.00 1 364 136 136 LYS CA C 53.498 0.06 1 365 136 136 LYS CB C 30.375 0.07 1 366 136 136 LYS N N 122.589 0.09 1 367 137 137 LEU H H 8.229 0.00 1 368 137 137 LEU CA C 52.313 0.03 1 369 137 137 LEU CB C 39.952 0.01 1 370 137 137 LEU N N 123.503 0.16 1 371 138 138 ASN H H 8.468 0.00 1 372 138 138 ASN CA C 50.348 0.05 1 373 138 138 ASN CB C 36.051 0.03 1 374 138 138 ASN N N 120.048 0.02 1 375 139 139 ILE H H 7.873 0.00 1 376 139 139 ILE CA C 58.616 0.01 1 377 139 139 ILE CB C 36.066 0.06 1 378 139 139 ILE N N 120.039 0.02 1 379 140 140 TRP H H 8.138 0.00 1 380 140 140 TRP CA C 54.595 0.00 1 381 140 140 TRP CB C 26.954 0.00 1 382 140 140 TRP N N 124.367 0.03 1 383 141 141 SER H H 7.894 0.00 1 384 141 141 SER CA C 55.279 0.06 1 385 141 141 SER CB C 61.399 0.03 1 386 141 141 SER N N 117.448 0.01 1 387 142 142 GLU H H 8.286 0.00 1 388 142 142 GLU CA C 53.860 0.00 1 389 142 142 GLU CB C 27.356 0.06 1 390 142 142 GLU N N 122.571 0.03 1 391 143 143 ASP H H 8.258 0.00 1 392 143 143 ASP CA C 51.540 0.03 1 393 143 143 ASP CB C 38.283 0.00 1 394 143 143 ASP N N 120.491 0.02 1 395 144 144 ASN H H 8.246 0.00 1 396 144 144 ASN CA C 50.478 0.05 1 397 144 144 ASN CB C 36.217 0.06 1 398 144 144 ASN N N 119.279 0.02 1 399 145 145 ALA H H 8.214 0.00 1 400 145 145 ALA CA C 50.163 0.06 1 401 145 145 ALA CB C 16.478 0.04 1 402 145 145 ALA N N 124.268 0.05 1 403 146 146 ASP H H 8.264 0.00 1 404 146 146 ASP CA C 51.482 0.02 1 405 146 146 ASP CB C 38.311 0.00 1 406 146 146 ASP N N 119.115 0.01 1 407 147 147 SER H H 8.193 0.00 1 408 147 147 SER CA C 56.005 0.00 1 409 147 147 SER CB C 61.151 0.00 1 410 147 147 SER N N 116.249 0.01 1 411 148 148 GLY H H 8.430 0.00 1 412 148 148 GLY CA C 42.773 0.00 1 413 148 148 GLY N N 111.143 0.02 1 414 149 149 GLN H H 7.835 0.00 1 415 149 149 GLN CA C 54.523 0.00 1 416 149 149 GLN CB C 27.581 0.00 1 417 149 149 GLN N N 124.543 0.00 1 stop_ save_