data_25270 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SpoVM P9A mutant structure ; _BMRB_accession_number 25270 _BMRB_flat_file_name bmr25270.str _Entry_type original _Submission_date 2014-10-07 _Accession_date 2014-10-07 _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 Tian Fang . . 2 Gill Richard L. Jr. stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 142 "13C chemical shifts" 97 "15N chemical shifts" 24 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-03-30 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 25268 SpoVM stop_ _Original_release_date 2015-03-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and mechanistic basis for the geometric-driven subcellular localization of a small protein' _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 Tian Fang . . 2 Gill Richard L. . 3 Castaining Jean-Philippe . . 4 Hsin Jen . . 5 Tan Irene S. . 6 Wang Xingshen . . 7 Huang Kerwyn-Casey . . 8 Ramamurthi Kumaran . . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _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 'SpoVM P9A mutant' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight 2996.7227 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Molecule_1 _Molecular_mass 2996.7227 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; MKFYTIKLAKFLGGIVRAML GSFRKD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 PHE 4 TYR 5 THR 6 ILE 7 LYS 8 LEU 9 ALA 10 LYS 11 PHE 12 LEU 13 GLY 14 GLY 15 ILE 16 VAL 17 ARG 18 ALA 19 MET 20 LEU 21 GLY 22 SER 23 PHE 24 ARG 25 LYS 26 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-23 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 2MVJ "Structure Of Stage V Sporulation Protein M (spovm) P9a Mutant" 100.00 26 100.00 100.00 6.23e-08 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity firmicutes 1423 Bacteria . Bacillus subtilis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . pKR209 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '13C,15N SpoVM P9A in 16 mM phosphate (pH6.), 80 mM NaCl, 16% deuterated DMPC/DHPC bicelles (q=0.3)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 0.5 1 '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 16 mM . . 'natural abundance' 'sodium chloride' 80 mM . . 'natural abundance' H2O 95 % . . 'natural abundance' D2O 5 % . . '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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' 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 Bruker _Model Avance _Field_strength 850 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCO_9 _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 temperature 310 . K pH 6 . pH pressure 1 . atm 'ionic strength' 80 . mM 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 water H 1 protons ppm 4.765 internal direct . . . 1 water C 13 protons ppm 4.765 internal indirect . . . 1 water N 15 protons ppm 4.765 internal indirect . . . 1 water P 31 protons ppm 4.765 internal indirect . . . 1 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 _Saveframe_category assigned_chemical_shifts _Details 'Origin nmrView file /home/ccpn/svn_web/ccpnmrweb/webapps/uploads/V8hX8bO4pQ9zL4eE5sZ8pX2pA9sT7eL9aH1sZ6cV7gK7tO5zE1rC7aH1rK3g/ppm.out' loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.147 . 1 2 1 1 MET HB3 H 2.154 . 1 3 1 1 MET HG3 H 2.594 . 1 4 1 1 MET HE H 2.120 . 1 5 1 1 MET CA C 55.200 . 1 6 1 1 MET CB C 33.900 . 1 7 1 1 MET CG C 31.400 . 1 8 1 1 MET CE C 17.200 . 1 9 2 2 LYS HA H 4.426 . 1 10 2 2 LYS HB3 H 1.700 . 1 11 2 2 LYS HG2 H 1.501 . 1 12 2 2 LYS HG3 H 1.427 . 1 13 2 2 LYS HD3 H 1.738 . 1 14 2 2 LYS HE3 H 3.052 . 1 15 2 2 LYS CA C 56.100 . 1 16 2 2 LYS CB C 33.300 . 1 17 2 2 LYS CG C 25.000 . 1 18 2 2 LYS CD C 28.900 . 1 19 2 2 LYS CE C 42.000 . 1 20 3 3 PHE H H 8.514 . 1 21 3 3 PHE HA H 4.541 . 1 22 3 3 PHE HB3 H 3.160 . 1 23 3 3 PHE HD1 H 7.242 . 1 24 3 3 PHE HD2 H 7.242 . 1 25 3 3 PHE CA C 59.200 . 1 26 3 3 PHE CB C 39.500 . 1 27 3 3 PHE CD1 C 132.100 . 1 28 3 3 PHE CD2 C 132.100 . 1 29 3 3 PHE N N 120.310 . 1 30 4 4 TYR H H 7.919 . 1 31 4 4 TYR HA H 4.463 . 1 32 4 4 TYR HB3 H 3.064 . 1 33 4 4 TYR HD1 H 7.103 . 1 34 4 4 TYR HD2 H 7.103 . 1 35 4 4 TYR HE1 H 6.906 . 1 36 4 4 TYR HE2 H 6.906 . 1 37 4 4 TYR CA C 59.000 . 1 38 4 4 TYR CB C 38.000 . 1 39 4 4 TYR CD1 C 133.000 . 1 40 4 4 TYR CD2 C 133.000 . 1 41 4 4 TYR CE1 C 118.400 . 1 42 4 4 TYR CE2 C 118.400 . 1 43 4 4 TYR N N 118.370 . 1 44 5 5 THR H H 7.791 . 1 45 5 5 THR HA H 4.097 . 1 46 5 5 THR HB H 4.326 . 1 47 5 5 THR HG2 H 1.284 . 1 48 5 5 THR CA C 64.420 . 1 49 5 5 THR CB C 69.000 . 1 50 5 5 THR CG2 C 22.600 . 1 51 5 5 THR N N 115.210 . 1 52 6 6 ILE H H 8.075 . 1 53 6 6 ILE HA H 3.941 . 1 54 6 6 ILE HB H 2.044 . 1 55 6 6 ILE HG12 H 1.310 . 1 56 6 6 ILE HG13 H 1.688 . 1 57 6 6 ILE HG2 H 1.106 . 1 58 6 6 ILE HD1 H 0.960 . 1 59 6 6 ILE CA C 63.700 . 1 60 6 6 ILE CB C 37.800 . 1 61 6 6 ILE CG1 C 28.800 . 1 62 6 6 ILE CG2 C 17.700 . 1 63 6 6 ILE CD1 C 13.100 . 1 64 6 6 ILE N N 121.450 . 1 65 7 7 LYS H H 7.960 . 1 66 7 7 LYS HA H 4.137 . 1 67 7 7 LYS HB2 H 1.895 . 1 68 7 7 LYS HB3 H 1.960 . 1 69 7 7 LYS HG2 H 1.491 . 1 70 7 7 LYS HG3 H 1.597 . 1 71 7 7 LYS HD3 H 1.761 . 1 72 7 7 LYS HE3 H 3.032 . 1 73 7 7 LYS CA C 59.000 . 1 74 7 7 LYS CB C 32.500 . 1 75 7 7 LYS CG C 25.500 . 1 76 7 7 LYS CD C 29.300 . 1 77 7 7 LYS CE C 41.900 . 1 78 7 7 LYS N N 120.790 . 1 79 8 8 LEU H H 8.230 . 1 80 8 8 LEU HA H 4.260 . 1 81 8 8 LEU HB2 H 1.868 . 1 82 8 8 LEU HB3 H 1.930 . 1 83 8 8 LEU HG H 1.842 . 1 84 8 8 LEU HD1 H 1.026 . 1 85 8 8 LEU HD2 H 1.082 . 1 86 8 8 LEU CA C 58.000 . 1 87 8 8 LEU CB C 41.900 . 1 88 8 8 LEU CG C 27.400 . 1 89 8 8 LEU CD1 C 25.200 . 1 90 8 8 LEU CD2 C 24.500 . 1 91 8 8 LEU N N 120.300 . 1 92 9 9 ALA H H 8.453 . 1 93 9 9 ALA HA H 4.055 . 1 94 9 9 ALA HB H 1.610 . 1 95 9 9 ALA CA C 55.900 . 1 96 9 9 ALA CB C 18.200 . 1 97 9 9 ALA N N 121.240 . 1 98 10 10 LYS H H 8.250 . 1 99 10 10 LYS HA H 4.122 . 1 100 10 10 LYS HB2 H 1.761 . 1 101 10 10 LYS HB3 H 2.032 . 1 102 10 10 LYS HG2 H 1.730 . 1 103 10 10 LYS HG3 H 1.517 . 1 104 10 10 LYS HD3 H 1.766 . 1 105 10 10 LYS HE3 H 3.029 . 1 106 10 10 LYS CA C 59.600 . 1 107 10 10 LYS CB C 32.300 . 1 108 10 10 LYS CG C 25.800 . 1 109 10 10 LYS CD C 29.400 . 1 110 10 10 LYS CE C 41.900 . 1 111 10 10 LYS N N 117.500 . 1 112 11 11 PHE H H 8.190 . 1 113 11 11 PHE HA H 4.521 . 1 114 11 11 PHE HB2 H 3.358 . 1 115 11 11 PHE HB3 H 3.427 . 1 116 11 11 PHE HD1 H 7.311 . 1 117 11 11 PHE HD2 H 7.311 . 1 118 11 11 PHE CA C 60.600 . 1 119 11 11 PHE CB C 39.500 . 1 120 11 11 PHE CD1 C 132.000 . 1 121 11 11 PHE CD2 C 132.000 . 1 122 11 11 PHE N N 121.010 . 1 123 12 12 LEU H H 8.697 . 1 124 12 12 LEU HA H 3.994 . 1 125 12 12 LEU HB2 H 1.538 . 1 126 12 12 LEU HB3 H 2.011 . 1 127 12 12 LEU HG H 2.088 . 1 128 12 12 LEU HD1 H 0.985 . 1 129 12 12 LEU HD2 H 0.961 . 1 130 12 12 LEU CA C 57.700 . 1 131 12 12 LEU CB C 41.700 . 1 132 12 12 LEU CG C 27.100 . 1 133 12 12 LEU CD1 C 25.500 . 1 134 12 12 LEU CD2 C 23.300 . 1 135 12 12 LEU N N 118.470 . 1 136 13 13 GLY H H 8.686 . 1 137 13 13 GLY HA2 H 3.727 . 1 138 13 13 GLY HA3 H 3.988 . 1 139 13 13 GLY CA C 47.600 . 1 140 13 13 GLY N N 106.150 . 1 141 14 14 GLY H H 8.050 . 1 142 14 14 GLY HA3 H 3.991 . 1 143 14 14 GLY CA C 47.100 . 1 144 14 14 GLY N N 108.600 . 1 145 15 15 ILE H H 7.764 . 1 146 15 15 ILE HA H 3.813 . 1 147 15 15 ILE HB H 2.044 . 1 148 15 15 ILE HG12 H 1.029 . 1 149 15 15 ILE HG13 H 1.517 . 1 150 15 15 ILE HG2 H 0.897 . 1 151 15 15 ILE HD1 H 0.658 . 1 152 15 15 ILE CA C 64.500 . 1 153 15 15 ILE CB C 37.400 . 1 154 15 15 ILE CG1 C 28.400 . 1 155 15 15 ILE CG2 C 17.500 . 1 156 15 15 ILE CD1 C 12.900 . 1 157 15 15 ILE N N 122.400 . 1 158 16 16 VAL H H 8.133 . 1 159 16 16 VAL HA H 3.625 . 1 160 16 16 VAL HB H 2.288 . 1 161 16 16 VAL HG1 H 1.003 . 1 162 16 16 VAL HG2 H 1.102 . 1 163 16 16 VAL CA C 67.300 . 1 164 16 16 VAL CB C 31.300 . 1 165 16 16 VAL CG1 C 21.900 . 1 166 16 16 VAL CG2 C 23.300 . 1 167 16 16 VAL N N 119.610 . 1 168 17 17 ARG H H 8.324 . 1 169 17 17 ARG HA H 3.982 . 1 170 17 17 ARG HB2 H 1.900 . 1 171 17 17 ARG HB3 H 2.009 . 1 172 17 17 ARG HG2 H 1.895 . 1 173 17 17 ARG HG3 H 1.683 . 1 174 17 17 ARG HD3 H 3.288 . 1 175 17 17 ARG CA C 60.100 . 1 176 17 17 ARG CB C 30.100 . 1 177 17 17 ARG CG C 28.200 . 1 178 17 17 ARG CD C 43.400 . 1 179 17 17 ARG N N 118.380 . 1 180 18 18 ALA H H 7.914 . 1 181 18 18 ALA HA H 4.256 . 1 182 18 18 ALA HB H 1.577 . 1 183 18 18 ALA CA C 54.700 . 1 184 18 18 ALA CB C 18.100 . 1 185 18 18 ALA N N 121.190 . 1 186 19 19 MET H H 8.239 . 1 187 19 19 MET HA H 4.221 . 1 188 19 19 MET HB2 H 2.186 . 1 189 19 19 MET HB3 H 2.327 . 1 190 19 19 MET HG2 H 2.571 . 1 191 19 19 MET HG3 H 2.848 . 1 192 19 19 MET HE H 2.067 . 1 193 19 19 MET CA C 58.700 . 1 194 19 19 MET CB C 33.500 . 1 195 19 19 MET CG C 32.800 . 1 196 19 19 MET CE C 17.300 . 1 197 19 19 MET N N 117.090 . 1 198 20 20 LEU H H 8.238 . 1 199 20 20 LEU HA H 4.296 . 1 200 20 20 LEU HB2 H 1.709 . 1 201 20 20 LEU HB3 H 1.937 . 1 202 20 20 LEU HG H 1.978 . 1 203 20 20 LEU HD1 H 0.958 . 1 204 20 20 LEU HD2 H 0.944 . 1 205 20 20 LEU CA C 56.900 . 1 206 20 20 LEU CB C 41.800 . 1 207 20 20 LEU CG C 27.100 . 1 208 20 20 LEU CD1 C 25.800 . 1 209 20 20 LEU CD2 C 23.300 . 1 210 20 20 LEU N N 117.790 . 1 211 21 21 GLY H H 8.036 . 1 212 21 21 GLY HA3 H 4.045 . 1 213 21 21 GLY CA C 46.300 . 1 214 21 21 GLY N N 105.850 . 1 215 22 22 SER H H 7.868 . 1 216 22 22 SER HA H 4.447 . 1 217 22 22 SER HB3 H 3.846 . 1 218 22 22 SER CA C 59.700 . 1 219 22 22 SER CB C 63.700 . 1 220 22 22 SER N N 115.100 . 1 221 23 23 PHE H H 7.855 . 1 222 23 23 PHE HA H 4.656 . 1 223 23 23 PHE HB2 H 3.121 . 1 224 23 23 PHE HB3 H 3.329 . 1 225 23 23 PHE HD1 H 7.414 . 1 226 23 23 PHE HD2 H 7.414 . 1 227 23 23 PHE CA C 58.100 . 1 228 23 23 PHE CB C 39.500 . 1 229 23 23 PHE CD1 C 132.100 . 1 230 23 23 PHE CD2 C 132.100 . 1 231 23 23 PHE N N 119.750 . 1 232 24 24 ARG H H 7.903 . 1 233 24 24 ARG HA H 4.430 . 1 234 24 24 ARG HB2 H 1.859 . 1 235 24 24 ARG HB3 H 1.973 . 1 236 24 24 ARG HG2 H 1.661 . 1 237 24 24 ARG HG3 H 1.713 . 1 238 24 24 ARG HD3 H 3.279 . 1 239 24 24 ARG CA C 56.100 . 1 240 24 24 ARG CB C 31.200 . 1 241 24 24 ARG CG C 27.200 . 1 242 24 24 ARG CD C 43.500 . 1 243 24 24 ARG N N 120.690 . 1 244 25 25 LYS H H 8.368 . 1 245 25 25 LYS HA H 4.446 . 1 246 25 25 LYS HB2 H 1.833 . 1 247 25 25 LYS HB3 H 1.951 . 1 248 25 25 LYS HG3 H 1.535 . 1 249 25 25 LYS HD3 H 1.793 . 1 250 25 25 LYS HE3 H 3.089 . 1 251 25 25 LYS CA C 56.100 . 1 252 25 25 LYS CB C 33.300 . 1 253 25 25 LYS CG C 24.600 . 1 254 25 25 LYS CD C 29.000 . 1 255 25 25 LYS CE C 42.000 . 1 256 25 25 LYS N N 123.030 . 1 257 26 26 ASP H H 8.003 . 1 258 26 26 ASP HA H 4.453 . 1 259 26 26 ASP HB2 H 2.636 . 1 260 26 26 ASP HB3 H 2.731 . 1 261 26 26 ASP CA C 55.700 . 1 262 26 26 ASP CB C 42.300 . 1 263 26 26 ASP N N 126.740 . 1 stop_ save_