data_26893 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignments of monomeric SOD1 in dilute environment ; _BMRB_accession_number 26893 _BMRB_flat_file_name bmr26893.str _Entry_type original _Submission_date 2016-09-13 _Accession_date 2016-09-13 _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 Iwakawa Naoto . . 2 Morimoto Daichi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 105 "13C chemical shifts" 310 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-14 update BMRB 'update entry citation' 2016-10-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26894 'monomeric SOD1 (with lysozyme)' stop_ _Original_release_date 2016-10-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone resonance assignments of monomeric SOD1 in dilute and crowded environments ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28025808 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Iwakawa Naoto . . 2 Morimoto Daichi . . 3 Walinda Erik . . 4 Sugase Kenji . . 5 Shirakawa Masahiro . . stop_ _Journal_abbreviation 'Biomol. NMR Assign.' _Journal_volume 11 _Journal_issue 1 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 81 _Page_last 84 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'monomeric SOD1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SOD1 $monomeric_SOD1_H46W 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_monomeric_SOD1_H46W _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common monomeric_SOD1_H46W _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'radical scavenger' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; ATKAVAVLKGDGPVQGIINF EQKESNGPVKVWGSIKGLTE GLHGFWVHGAGGDLGNVTAD KDGVADVSIEDSVISLSGDH SIIGRTLVVHEKAGAGAGSR LASGVIGIAQ ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 LYS 4 ALA 5 VAL 6 ALA 7 VAL 8 LEU 9 LYS 10 GLY 11 ASP 12 GLY 13 PRO 14 VAL 15 GLN 16 GLY 17 ILE 18 ILE 19 ASN 20 PHE 21 GLU 22 GLN 23 LYS 24 GLU 25 SER 26 ASN 27 GLY 28 PRO 29 VAL 30 LYS 31 VAL 32 TRP 33 GLY 34 SER 35 ILE 36 LYS 37 GLY 38 LEU 39 THR 40 GLU 41 GLY 42 LEU 43 HIS 44 GLY 45 PHE 46 TRP 47 VAL 48 HIS 49 GLY 50 ALA 51 GLY 52 GLY 53 ASP 54 LEU 55 GLY 56 ASN 57 VAL 58 THR 59 ALA 60 ASP 61 LYS 62 ASP 63 GLY 64 VAL 65 ALA 66 ASP 67 VAL 68 SER 69 ILE 70 GLU 71 ASP 72 SER 73 VAL 74 ILE 75 SER 76 LEU 77 SER 78 GLY 79 ASP 80 HIS 81 SER 82 ILE 83 ILE 84 GLY 85 ARG 86 THR 87 LEU 88 VAL 89 VAL 90 HIS 91 GLU 92 LYS 93 ALA 94 GLY 95 ALA 96 GLY 97 ALA 98 GLY 99 SER 100 ARG 101 LEU 102 ALA 103 SER 104 GLY 105 VAL 106 ILE 107 GLY 108 ILE 109 ALA 110 GLN 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 $monomeric_SOD1_H46W Human 9606 Eukaryota Metazoa Homo sapiens 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 $monomeric_SOD1_H46W 'recombinant technology' . Escherichia coli . pET-3a-d 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 $monomeric_SOD1_H46W 1.0 mM '[U-100% 13C; U-100% 15N]' Bis-Tris 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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 6.3 . 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' '3D HNCO' '3D HNCA' '3D HN(CA)CO' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' 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 SOD1 _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 C C 173.774 0.1 1 2 1 1 ALA CA C 51.979 0.1 1 3 1 1 ALA CB C 20.318 0.1 1 4 2 2 THR H H 8.532 0.01 1 5 2 2 THR C C 172.395 0.1 1 6 2 2 THR CA C 62.591 0.1 1 7 2 2 THR CB C 70.393 0.1 1 8 2 2 THR N N 116.168 0.2 1 9 3 3 LYS H H 8.723 0.01 1 10 3 3 LYS C C 174.461 0.1 1 11 3 3 LYS CA C 54.912 0.1 1 12 3 3 LYS CB C 36.409 0.1 1 13 3 3 LYS N N 125.979 0.2 1 14 4 4 ALA H H 9.182 0.01 1 15 4 4 ALA C C 175.278 0.1 1 16 4 4 ALA CA C 50.597 0.1 1 17 4 4 ALA CB C 23.682 0.1 1 18 4 4 ALA N N 123.183 0.2 1 19 5 5 VAL H H 9.464 0.01 1 20 5 5 VAL C C 173.206 0.1 1 21 5 5 VAL CA C 60.353 0.1 1 22 5 5 VAL CB C 36.362 0.1 1 23 5 5 VAL N N 120.736 0.2 1 24 6 6 ALA H H 9.424 0.01 1 25 6 6 ALA C C 174.524 0.1 1 26 6 6 ALA CA C 50.844 0.1 1 27 6 6 ALA CB C 23.390 0.1 1 28 6 6 ALA N N 129.059 0.2 1 29 7 7 VAL H H 9.170 0.01 1 30 7 7 VAL C C 175.779 0.1 1 31 7 7 VAL CA C 61.990 0.1 1 32 7 7 VAL CB C 31.655 0.1 1 33 7 7 VAL N N 125.183 0.2 1 34 8 8 LEU H H 8.749 0.01 1 35 8 8 LEU C C 176.036 0.1 1 36 8 8 LEU CA C 53.840 0.1 1 37 8 8 LEU CB C 43.181 0.1 1 38 8 8 LEU N N 126.488 0.2 1 39 9 9 LYS H H 8.357 0.01 1 40 9 9 LYS C C 175.548 0.1 1 41 9 9 LYS CA C 55.235 0.1 1 42 9 9 LYS CB C 36.512 0.1 1 43 9 9 LYS N N 121.064 0.2 1 44 10 10 GLY H H 8.749 0.01 1 45 10 10 GLY C C 172.568 0.1 1 46 10 10 GLY CA C 45.375 0.1 1 47 10 10 GLY N N 112.748 0.2 1 48 11 11 ASP H H 8.707 0.01 1 49 11 11 ASP C C 176.732 0.1 1 50 11 11 ASP CA C 54.683 0.1 1 51 11 11 ASP CB C 41.007 0.1 1 52 11 11 ASP N N 121.097 0.2 1 53 12 12 GLY H H 8.141 0.01 1 54 12 12 GLY C C 173.590 0.1 1 55 12 12 GLY CA C 44.368 0.1 1 56 12 12 GLY N N 110.412 0.2 1 57 13 13 PRO C C 176.613 0.1 1 58 13 13 PRO CA C 63.519 0.1 1 59 13 13 PRO CB C 32.562 0.1 1 60 14 14 VAL H H 7.399 0.01 1 61 14 14 VAL C C 176.015 0.1 1 62 14 14 VAL CA C 63.156 0.1 1 63 14 14 VAL CB C 30.563 0.1 1 64 14 14 VAL N N 120.755 0.2 1 65 15 15 GLN H H 8.088 0.01 1 66 15 15 GLN C C 174.245 0.1 1 67 15 15 GLN CA C 54.002 0.1 1 68 15 15 GLN CB C 32.272 0.1 1 69 15 15 GLN N N 123.617 0.2 1 70 16 16 GLY H H 8.249 0.01 1 71 16 16 GLY C C 170.908 0.1 1 72 16 16 GLY CA C 46.602 0.1 1 73 16 16 GLY N N 107.659 0.2 1 74 17 17 ILE H H 8.019 0.01 1 75 17 17 ILE C C 174.080 0.1 1 76 17 17 ILE CA C 61.132 0.1 1 77 17 17 ILE CB C 40.820 0.1 1 78 17 17 ILE N N 120.869 0.2 1 79 18 18 ILE H H 8.803 0.01 1 80 18 18 ILE C C 172.611 0.1 1 81 18 18 ILE CA C 56.871 0.1 1 82 18 18 ILE CB C 37.518 0.1 1 83 18 18 ILE N N 126.491 0.2 1 84 19 19 ASN H H 8.771 0.01 1 85 19 19 ASN C C 172.187 0.1 1 86 19 19 ASN CA C 52.252 0.1 1 87 19 19 ASN CB C 40.395 0.1 1 88 19 19 ASN N N 124.384 0.2 1 89 20 20 PHE H H 8.489 0.01 1 90 20 20 PHE C C 176.338 0.1 1 91 20 20 PHE CA C 55.244 0.1 1 92 20 20 PHE CB C 43.239 0.1 1 93 20 20 PHE N N 115.132 0.2 1 94 21 21 GLU H H 9.610 0.01 1 95 21 21 GLU C C 173.739 0.1 1 96 21 21 GLU CA C 56.064 0.1 1 97 21 21 GLU CB C 34.466 0.1 1 98 21 21 GLU N N 122.229 0.2 1 99 22 22 GLN H H 9.183 0.01 1 100 22 22 GLN C C 174.711 0.1 1 101 22 22 GLN CA C 54.502 0.1 1 102 22 22 GLN CB C 32.563 0.1 1 103 22 22 GLN N N 129.732 0.2 1 104 23 23 LYS H H 9.227 0.01 1 105 23 23 LYS C C 176.224 0.1 1 106 23 23 LYS CA C 59.664 0.1 1 107 23 23 LYS CB C 32.955 0.1 1 108 23 23 LYS N N 130.201 0.2 1 109 24 24 GLU H H 8.163 0.01 1 110 24 24 GLU C C 177.295 0.1 1 111 24 24 GLU CA C 54.278 0.1 1 112 24 24 GLU CB C 32.442 0.1 1 113 24 24 GLU N N 115.848 0.2 1 114 25 25 SER H H 8.837 0.01 1 115 25 25 SER C C 174.562 0.1 1 116 25 25 SER CA C 61.100 0.1 1 117 25 25 SER CB C 62.756 0.1 1 118 25 25 SER N N 118.269 0.2 1 119 26 26 ASN H H 8.341 0.01 1 120 26 26 ASN C C 175.126 0.1 1 121 26 26 ASN CA C 52.932 0.1 1 122 26 26 ASN CB C 38.111 0.1 1 123 26 26 ASN N N 117.117 0.2 1 124 27 27 GLY H H 7.943 0.01 1 125 27 27 GLY C C 172.048 0.1 1 126 27 27 GLY CA C 44.557 0.1 1 127 27 27 GLY N N 108.071 0.2 1 128 28 28 PRO C C 176.240 0.1 1 129 28 28 PRO CA C 63.060 0.1 1 130 28 28 PRO CB C 32.877 0.1 1 131 29 29 VAL H H 8.971 0.01 1 132 29 29 VAL C C 175.221 0.1 1 133 29 29 VAL CA C 61.143 0.1 1 134 29 29 VAL CB C 33.661 0.1 1 135 29 29 VAL N N 121.619 0.2 1 136 30 30 LYS H H 9.168 0.01 1 137 30 30 LYS C C 175.280 0.1 1 138 30 30 LYS CA C 55.789 0.1 1 139 30 30 LYS CB C 34.231 0.1 1 140 30 30 LYS N N 128.373 0.2 1 141 31 31 VAL H H 9.241 0.01 1 142 31 31 VAL C C 175.403 0.1 1 143 31 31 VAL CA C 60.429 0.1 1 144 31 31 VAL CB C 33.455 0.1 1 145 31 31 VAL N N 126.892 0.2 1 146 32 32 TRP H H 9.008 0.01 1 147 32 32 TRP C C 173.478 0.1 1 148 32 32 TRP CA C 56.051 0.1 1 149 32 32 TRP CB C 32.262 0.1 1 150 32 32 TRP N N 125.522 0.2 1 151 33 33 GLY H H 8.485 0.01 1 152 33 33 GLY C C 171.377 0.1 1 153 33 33 GLY CA C 44.651 0.1 1 154 33 33 GLY N N 108.585 0.2 1 155 34 34 SER H H 7.836 0.01 1 156 34 34 SER C C 172.862 0.1 1 157 34 34 SER CA C 57.013 0.1 1 158 34 34 SER CB C 65.423 0.1 1 159 34 34 SER N N 114.039 0.2 1 160 35 35 ILE H H 8.685 0.01 1 161 35 35 ILE C C 173.110 0.1 1 162 35 35 ILE CA C 60.193 0.1 1 163 35 35 ILE CB C 41.235 0.1 1 164 35 35 ILE N N 124.059 0.2 1 165 36 36 LYS H H 9.048 0.01 1 166 36 36 LYS C C 175.603 0.1 1 167 36 36 LYS CA C 54.430 0.1 1 168 36 36 LYS CB C 35.245 0.1 1 169 36 36 LYS N N 124.328 0.2 1 170 37 37 GLY H H 8.297 0.01 1 171 37 37 GLY C C 174.762 0.1 1 172 37 37 GLY CA C 45.595 0.1 1 173 37 37 GLY N N 106.426 0.2 1 174 38 38 LEU H H 8.299 0.01 1 175 38 38 LEU C C 176.997 0.1 1 176 38 38 LEU CA C 53.524 0.1 1 177 38 38 LEU CB C 44.058 0.1 1 178 38 38 LEU N N 120.553 0.2 1 179 39 39 THR H H 7.984 0.01 1 180 39 39 THR C C 175.696 0.1 1 181 39 39 THR CA C 61.143 0.1 1 182 39 39 THR CB C 69.689 0.1 1 183 39 39 THR N N 110.638 0.2 1 184 40 40 GLU H H 8.725 0.01 1 185 40 40 GLU C C 176.215 0.1 1 186 40 40 GLU CA C 57.618 0.1 1 187 40 40 GLU CB C 30.208 0.1 1 188 40 40 GLU N N 125.970 0.2 1 189 41 41 GLY H H 8.669 0.01 1 190 41 41 GLY C C 173.058 0.1 1 191 41 41 GLY CA C 43.361 0.1 1 192 41 41 GLY N N 113.647 0.2 1 193 42 42 LEU H H 8.208 0.01 1 194 42 42 LEU C C 177.433 0.1 1 195 42 42 LEU CA C 55.226 0.1 1 196 42 42 LEU CB C 44.650 0.1 1 197 42 42 LEU N N 120.345 0.2 1 198 43 43 HIS H H 8.805 0.01 1 199 43 43 HIS C C 173.913 0.1 1 200 43 43 HIS CA C 54.597 0.1 1 201 43 43 HIS CB C 31.542 0.1 1 202 43 43 HIS N N 117.052 0.2 1 203 44 44 GLY H H 8.788 0.01 1 204 44 44 GLY C C 172.316 0.1 1 205 44 44 GLY CA C 46.288 0.1 1 206 44 44 GLY N N 112.402 0.2 1 207 45 45 PHE H H 8.590 0.01 1 208 45 45 PHE C C 173.243 0.1 1 209 45 45 PHE CA C 55.195 0.1 1 210 45 45 PHE CB C 42.531 0.1 1 211 45 45 PHE N N 125.882 0.2 1 212 46 46 TRP H H 8.596 0.01 1 213 46 46 TRP C C 173.457 0.1 1 214 46 46 TRP CA C 55.945 0.1 1 215 46 46 TRP CB C 32.137 0.1 1 216 46 46 TRP N N 122.453 0.2 1 217 47 47 VAL H H 8.924 0.01 1 218 47 47 VAL C C 175.541 0.1 1 219 47 47 VAL CA C 61.238 0.1 1 220 47 47 VAL CB C 31.699 0.1 1 221 47 47 VAL N N 122.299 0.2 1 222 48 48 HIS H H 8.842 0.01 1 223 48 48 HIS C C 176.297 0.1 1 224 48 48 HIS CA C 58.638 0.1 1 225 48 48 HIS CB C 30.928 0.1 1 226 48 48 HIS N N 128.094 0.2 1 227 49 49 GLY H H 7.888 0.01 1 228 49 49 GLY C C 173.437 0.1 1 229 49 49 GLY CA C 44.588 0.1 1 230 49 49 GLY N N 115.481 0.2 1 231 50 50 ALA H H 7.988 0.01 1 232 50 50 ALA C C 178.420 0.1 1 233 50 50 ALA CA C 52.327 0.1 1 234 50 50 ALA CB C 19.327 0.1 1 235 50 50 ALA N N 122.712 0.2 1 236 51 51 GLY H H 8.513 0.01 1 237 51 51 GLY C C 174.517 0.1 1 238 51 51 GLY CA C 46.036 0.1 1 239 51 51 GLY N N 109.328 0.2 1 240 52 52 GLY H H 7.906 0.01 1 241 52 52 GLY C C 173.299 0.1 1 242 52 52 GLY CA C 45.281 0.1 1 243 52 52 GLY N N 107.450 0.2 1 244 53 53 ASP H H 8.155 0.01 1 245 53 53 ASP C C 176.457 0.1 1 246 53 53 ASP CA C 54.652 0.1 1 247 53 53 ASP CB C 41.200 0.1 1 248 53 53 ASP N N 120.906 0.2 1 249 54 54 LEU H H 8.283 0.01 1 250 54 54 LEU C C 176.709 0.1 1 251 54 54 LEU CA C 54.662 0.1 1 252 54 54 LEU CB C 42.145 0.1 1 253 54 54 LEU N N 126.359 0.2 1 254 55 55 GLY H H 8.443 0.01 1 255 55 55 GLY C C 172.673 0.1 1 256 55 55 GLY CA C 45.092 0.1 1 257 55 55 GLY N N 107.935 0.2 1 258 56 56 ASN H H 8.398 0.01 1 259 56 56 ASN C C 176.460 0.1 1 260 56 56 ASN CA C 52.409 0.1 1 261 56 56 ASN CB C 42.126 0.1 1 262 56 56 ASN N N 117.894 0.2 1 263 57 57 VAL H H 9.044 0.01 1 264 57 57 VAL C C 174.592 0.1 1 265 57 57 VAL CA C 59.245 0.1 1 266 57 57 VAL CB C 32.814 0.1 1 267 57 57 VAL N N 115.255 0.2 1 268 58 58 THR H H 8.628 0.01 1 269 58 58 THR C C 173.639 0.1 1 270 58 58 THR CA C 61.602 0.1 1 271 58 58 THR CB C 69.963 0.1 1 272 58 58 THR N N 118.975 0.2 1 273 59 59 ALA H H 9.209 0.01 1 274 59 59 ALA C C 177.618 0.1 1 275 59 59 ALA CA C 49.581 0.1 1 276 59 59 ALA CB C 21.198 0.1 1 277 59 59 ALA N N 129.245 0.2 1 278 60 60 ASP H H 8.477 0.01 1 279 60 60 ASP C C 177.240 0.1 1 280 60 60 ASP CA C 52.500 0.1 1 281 60 60 ASP CB C 41.579 0.1 1 282 60 60 ASP N N 124.764 0.2 1 283 61 61 LYS H H 8.210 0.01 1 284 61 61 LYS C C 177.277 0.1 1 285 61 61 LYS CA C 58.509 0.1 1 286 61 61 LYS CB C 31.738 0.1 1 287 61 61 LYS N N 115.343 0.2 1 288 62 62 ASP H H 8.171 0.01 1 289 62 62 ASP C C 176.379 0.1 1 290 62 62 ASP CA C 54.329 0.1 1 291 62 62 ASP CB C 41.527 0.1 1 292 62 62 ASP N N 119.719 0.2 1 293 63 63 GLY H H 8.419 0.01 1 294 63 63 GLY C C 172.932 0.1 1 295 63 63 GLY CA C 46.823 0.1 1 296 63 63 GLY N N 111.376 0.2 1 297 64 64 VAL H H 7.959 0.01 1 298 64 64 VAL C C 176.468 0.1 1 299 64 64 VAL CA C 61.615 0.1 1 300 64 64 VAL CB C 32.798 0.1 1 301 64 64 VAL N N 119.538 0.2 1 302 65 65 ALA H H 9.557 0.01 1 303 65 65 ALA C C 174.897 0.1 1 304 65 65 ALA CA C 50.096 0.1 1 305 65 65 ALA CB C 21.260 0.1 1 306 65 65 ALA N N 131.155 0.2 1 307 66 66 ASP H H 8.623 0.01 1 308 66 66 ASP C C 175.595 0.1 1 309 66 66 ASP CA C 54.011 0.1 1 310 66 66 ASP CB C 42.016 0.1 1 311 66 66 ASP N N 125.002 0.2 1 312 67 67 VAL H H 8.624 0.01 1 313 67 67 VAL C C 176.617 0.1 1 314 67 67 VAL CA C 61.773 0.1 1 315 67 67 VAL CB C 33.583 0.1 1 316 67 67 VAL N N 124.676 0.2 1 317 68 68 SER H H 8.841 0.01 1 318 68 68 SER C C 173.120 0.1 1 319 68 68 SER CA C 58.279 0.1 1 320 68 68 SER CB C 62.625 0.1 1 321 68 68 SER N N 123.506 0.2 1 322 69 69 ILE H H 9.408 0.01 1 323 69 69 ILE C C 174.576 0.1 1 324 69 69 ILE CA C 60.283 0.1 1 325 69 69 ILE CB C 44.035 0.1 1 326 69 69 ILE N N 126.221 0.2 1 327 70 70 GLU H H 8.634 0.01 1 328 70 70 GLU C C 174.964 0.1 1 329 70 70 GLU CA C 55.761 0.1 1 330 70 70 GLU CB C 32.406 0.1 1 331 70 70 GLU N N 124.478 0.2 1 332 71 71 ASP H H 9.126 0.01 1 333 71 71 ASP C C 174.983 0.1 1 334 71 71 ASP CA C 53.999 0.1 1 335 71 71 ASP CB C 46.142 0.1 1 336 71 71 ASP N N 125.962 0.2 1 337 72 72 SER H H 8.872 0.01 1 338 72 72 SER C C 173.871 0.1 1 339 72 72 SER CA C 58.592 0.1 1 340 72 72 SER CB C 64.198 0.1 1 341 72 72 SER N N 119.026 0.2 1 342 73 73 VAL H H 8.772 0.01 1 343 73 73 VAL C C 178.047 0.1 1 344 73 73 VAL CA C 64.259 0.1 1 345 73 73 VAL CB C 32.092 0.1 1 346 73 73 VAL N N 123.033 0.2 1 347 74 74 ILE H H 7.761 0.01 1 348 74 74 ILE C C 172.924 0.1 1 349 74 74 ILE CA C 61.472 0.1 1 350 74 74 ILE CB C 39.876 0.1 1 351 74 74 ILE N N 113.407 0.2 1 352 75 75 SER H H 7.430 0.01 1 353 75 75 SER C C 173.612 0.1 1 354 75 75 SER CA C 56.108 0.1 1 355 75 75 SER CB C 65.529 0.1 1 356 75 75 SER N N 108.604 0.2 1 357 76 76 LEU H H 8.306 0.01 1 358 76 76 LEU C C 175.197 0.1 1 359 76 76 LEU CA C 54.093 0.1 1 360 76 76 LEU CB C 40.961 0.1 1 361 76 76 LEU N N 122.092 0.2 1 362 77 77 SER H H 8.241 0.01 1 363 77 77 SER C C 173.850 0.1 1 364 77 77 SER CA C 57.438 0.1 1 365 77 77 SER CB C 65.674 0.1 1 366 77 77 SER N N 112.500 0.2 1 367 78 78 GLY H H 8.646 0.01 1 368 78 78 GLY C C 175.657 0.1 1 369 78 78 GLY CA C 44.934 0.1 1 370 78 78 GLY N N 108.087 0.2 1 371 79 79 ASP H H 8.682 0.01 1 372 79 79 ASP C C 177.320 0.1 1 373 79 79 ASP CA C 56.542 0.1 1 374 79 79 ASP CB C 40.310 0.1 1 375 79 79 ASP N N 120.116 0.2 1 376 80 80 HIS H H 8.917 0.01 1 377 80 80 HIS C C 174.105 0.1 1 378 80 80 HIS CA C 53.808 0.1 1 379 80 80 HIS CB C 27.795 0.1 1 380 80 80 HIS N N 116.573 0.2 1 381 81 81 SER H H 7.060 0.01 1 382 81 81 SER C C 177.054 0.1 1 383 81 81 SER CA C 57.652 0.1 1 384 81 81 SER CB C 64.207 0.1 1 385 81 81 SER N N 113.202 0.2 1 386 82 82 ILE H H 7.964 0.01 1 387 82 82 ILE C C 175.434 0.1 1 388 82 82 ILE CA C 61.584 0.1 1 389 82 82 ILE CB C 37.115 0.1 1 390 82 82 ILE N N 116.848 0.2 1 391 83 83 ILE H H 7.876 0.01 1 392 83 83 ILE C C 177.578 0.1 1 393 83 83 ILE CA C 62.490 0.1 1 394 83 83 ILE CB C 34.599 0.1 1 395 83 83 ILE N N 121.992 0.2 1 396 84 84 GLY H H 9.080 0.01 1 397 84 84 GLY C C 174.871 0.1 1 398 84 84 GLY CA C 44.840 0.1 1 399 84 84 GLY N N 116.776 0.2 1 400 85 85 ARG H H 7.971 0.01 1 401 85 85 ARG C C 174.450 0.1 1 402 85 85 ARG CA C 54.945 0.1 1 403 85 85 ARG CB C 31.090 0.1 1 404 85 85 ARG N N 119.857 0.2 1 405 86 86 THR H H 8.761 0.01 1 406 86 86 THR C C 172.309 0.1 1 407 86 86 THR CA C 63.080 0.1 1 408 86 86 THR CB C 70.248 0.1 1 409 86 86 THR N N 116.348 0.2 1 410 87 87 LEU H H 9.078 0.01 1 411 87 87 LEU C C 174.638 0.1 1 412 87 87 LEU CA C 53.660 0.1 1 413 87 87 LEU CB C 44.192 0.1 1 414 87 87 LEU N N 130.398 0.2 1 415 88 88 VAL H H 9.061 0.01 1 416 88 88 VAL C C 174.065 0.1 1 417 88 88 VAL CA C 60.730 0.1 1 418 88 88 VAL CB C 35.671 0.1 1 419 88 88 VAL N N 122.991 0.2 1 420 89 89 VAL H H 7.953 0.01 1 421 89 89 VAL C C 174.956 0.1 1 422 89 89 VAL CA C 59.412 0.1 1 423 89 89 VAL CB C 34.476 0.1 1 424 89 89 VAL N N 120.600 0.2 1 425 90 90 HIS H H 9.329 0.01 1 426 90 90 HIS C C 175.521 0.1 1 427 90 90 HIS CA C 55.919 0.1 1 428 90 90 HIS CB C 33.269 0.1 1 429 90 90 HIS N N 127.906 0.2 1 430 91 91 GLU H H 8.711 0.01 1 431 91 91 GLU C C 176.360 0.1 1 432 91 91 GLU CA C 59.160 0.1 1 433 91 91 GLU CB C 31.464 0.1 1 434 91 91 GLU N N 122.365 0.2 1 435 92 92 LYS C C 175.412 0.1 1 436 92 92 LYS CA C 54.602 0.1 1 437 92 92 LYS CB C 34.254 0.1 1 438 93 93 ALA H H 8.094 0.01 1 439 93 93 ALA C C 177.803 0.1 1 440 93 93 ALA CA C 52.370 0.1 1 441 93 93 ALA CB C 19.917 0.1 1 442 93 93 ALA N N 122.928 0.2 1 443 94 94 GLY H H 8.781 0.01 1 444 94 94 GLY C C 173.400 0.1 1 445 94 94 GLY CA C 44.903 0.1 1 446 94 94 GLY N N 109.789 0.2 1 447 95 95 ALA H H 8.289 0.01 1 448 95 95 ALA C C 178.070 0.1 1 449 95 95 ALA CA C 52.426 0.1 1 450 95 95 ALA CB C 18.362 0.1 1 451 95 95 ALA N N 124.331 0.2 1 452 96 96 GLY C C 173.487 0.1 1 453 96 96 GLY CA C 45.317 0.1 1 454 97 97 ALA H H 7.691 0.01 1 455 97 97 ALA C C 177.565 0.1 1 456 97 97 ALA CA C 52.677 0.1 1 457 97 97 ALA CB C 19.455 0.1 1 458 97 97 ALA N N 123.196 0.2 1 459 98 98 GLY H H 8.322 0.01 1 460 98 98 GLY C C 174.349 0.1 1 461 98 98 GLY CA C 44.840 0.1 1 462 98 98 GLY N N 108.309 0.2 1 463 99 99 SER H H 8.744 0.01 1 464 99 99 SER C C 174.117 0.1 1 465 99 99 SER CA C 58.955 0.1 1 466 99 99 SER CB C 64.037 0.1 1 467 99 99 SER N N 117.217 0.2 1 468 100 100 ARG H H 8.731 0.01 1 469 100 100 ARG C C 175.888 0.1 1 470 100 100 ARG CA C 56.233 0.1 1 471 100 100 ARG CB C 30.522 0.1 1 472 100 100 ARG N N 123.157 0.2 1 473 101 101 LEU H H 8.821 0.01 1 474 101 101 LEU C C 176.927 0.1 1 475 101 101 LEU CA C 55.698 0.1 1 476 101 101 LEU CB C 43.630 0.1 1 477 101 101 LEU N N 124.618 0.2 1 478 102 102 ALA H H 7.595 0.01 1 479 102 102 ALA C C 174.829 0.1 1 480 102 102 ALA CA C 51.242 0.1 1 481 102 102 ALA CB C 21.886 0.1 1 482 102 102 ALA N N 116.185 0.2 1 483 103 103 SER H H 8.552 0.01 1 484 103 103 SER C C 173.993 0.1 1 485 103 103 SER CA C 57.430 0.1 1 486 103 103 SER CB C 67.128 0.1 1 487 103 103 SER N N 111.398 0.2 1 488 104 104 GLY H H 8.552 0.01 1 489 104 104 GLY C C 171.400 0.1 1 490 104 104 GLY CA C 46.193 0.1 1 491 104 104 GLY N N 108.093 0.2 1 492 105 105 VAL H H 8.730 0.01 1 493 105 105 VAL C C 176.294 0.1 1 494 105 105 VAL CA C 62.780 0.1 1 495 105 105 VAL CB C 32.385 0.1 1 496 105 105 VAL N N 123.972 0.2 1 497 106 106 ILE H H 8.715 0.01 1 498 106 106 ILE C C 175.910 0.1 1 499 106 106 ILE CA C 62.358 0.1 1 500 106 106 ILE CB C 37.563 0.1 1 501 106 106 ILE N N 129.052 0.2 1 502 107 107 GLY H H 8.913 0.01 1 503 107 107 GLY C C 172.516 0.1 1 504 107 107 GLY CA C 43.644 0.1 1 505 107 107 GLY N N 117.798 0.2 1 506 108 108 ILE H H 8.534 0.01 1 507 108 108 ILE C C 175.477 0.1 1 508 108 108 ILE CA C 61.526 0.1 1 509 108 108 ILE CB C 38.416 0.1 1 510 108 108 ILE N N 121.060 0.2 1 511 109 109 ALA H H 8.314 0.01 1 512 109 109 ALA C C 175.468 0.1 1 513 109 109 ALA CA C 51.150 0.1 1 514 109 109 ALA CB C 20.433 0.1 1 515 109 109 ALA N N 131.059 0.2 1 516 110 110 GLN H H 8.040 0.01 1 517 110 110 GLN C C 170.714 0.1 1 518 110 110 GLN CA C 57.329 0.1 1 519 110 110 GLN CB C 30.564 0.1 1 520 110 110 GLN N N 124.969 0.2 1 stop_ save_