data_50104 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of human Grb2 N-terminal SH3 domain in complex with Sos1-derived peptide ; _BMRB_accession_number 50104 _BMRB_flat_file_name bmr50104.str _Entry_type original _Submission_date 2019-11-29 _Accession_date 2019-11-29 _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 Luzik Dmitrii A. . 2 Rogacheva Olga N. . 3 Izmailov Sergei A. . 4 Indeykina Maria I. . 5 Kononikhin Alexei S. . 6 Skrynnikov Nikolai R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 51 "13C chemical shifts" 149 "15N chemical shifts" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-13 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 50106 'human Grb2 N-terminal SH3 domain conjugated with Sos1-derived modified peptide' stop_ _Original_release_date 2019-12-02 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular Dynamics model of peptide-protein conjugation: case study of covalent complex between Sos1 peptide and N-terminal SH3 domain from Grb2 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31882608 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Luzik Dmitrii A. . 2 Rogacheva Olga N. . 3 Izmailov Sergei A. . 4 Indeykina Maria I. . 5 Kononikhin Alexei S. . 6 Skrynnikov Nikolai R. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 9 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 20219 _Page_last 20219 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Grb2 N-SH3 - Sos1C complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Grb2 N-SH3' $entity_1 Sos1C $entity_2 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; MGHHHHHHGLVPRGSEAIAK YDFKATADDELSFKRGDILK VLNEECDQNWYKAELNGKDG FIPKNYIEMKPHPG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -13 MET 2 -12 GLY 3 -11 HIS 4 -10 HIS 5 -9 HIS 6 -8 HIS 7 -7 HIS 8 -6 HIS 9 -5 GLY 10 -4 LEU 11 -3 VAL 12 -2 PRO 13 -1 ARG 14 0 GLY 15 1 SER 16 2 GLU 17 3 ALA 18 4 ILE 19 5 ALA 20 6 LYS 21 7 TYR 22 8 ASP 23 9 PHE 24 10 LYS 25 11 ALA 26 12 THR 27 13 ALA 28 14 ASP 29 15 ASP 30 16 GLU 31 17 LEU 32 18 SER 33 19 PHE 34 20 LYS 35 21 ARG 36 22 GLY 37 23 ASP 38 24 ILE 39 25 LEU 40 26 LYS 41 27 VAL 42 28 LEU 43 29 ASN 44 30 GLU 45 31 GLU 46 32 CYS 47 33 ASP 48 34 GLN 49 35 ASN 50 36 TRP 51 37 TYR 52 38 LYS 53 39 ALA 54 40 GLU 55 41 LEU 56 42 ASN 57 43 GLY 58 44 LYS 59 45 ASP 60 46 GLY 61 47 PHE 62 48 ILE 63 49 PRO 64 50 LYS 65 51 ASN 66 52 TYR 67 53 ILE 68 54 GLU 69 55 MET 70 56 LYS 71 57 PRO 72 58 HIS 73 59 PRO 74 60 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass . _Mol_thiol_state 'all free' _Details . _Residue_count 11 _Mol_residue_sequence ; VPPPVPPRRRC ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 PRO 3 PRO 4 PRO 5 VAL 6 PRO 7 PRO 8 ARG 9 ARG 10 ARG 11 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa . . $entity_2 . . . . . . 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' . . . . plasmid pET28 $entity_2 'chemical synthesis' . . . . plasmid . 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 1.2 mM '[U-13C; U-15N]' $entity_2 2.5 mM 'natural abundance' 'Sodium Phosphate' 20 mM 'natural abundance' NaCl 150 mM 'natural abundance' DTT 10 mM 'natural abundance' NaN3 0.03 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version 1.9.2 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Buffer composition: 20mM Sodium Phosphate, 150mM NaCl, pH=7.2+ 10mM DTT, +0.03% NaN3' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.150 . M pH 7.2 . pH pressure 1 . atm temperature 298 . 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 DSS C 13 'methyl protons' ppm 0 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HN(CA)CO' '3D HNCACB' '3D HN(CO)CA' 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 'Grb2 N-SH3' _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 2 16 GLU H H 8.542 0.010 1 2 2 16 GLU C C 174.732 0.1 1 3 2 16 GLU CA C 55.997 0.1 1 4 2 16 GLU CB C 32.882 0.1 1 5 2 16 GLU N N 122.729 0.1 1 6 3 17 ALA H H 8.933 0.010 1 7 3 17 ALA C C 174.417 0.1 1 8 3 17 ALA CA C 50.466 0.1 1 9 3 17 ALA CB C 24.379 0.1 1 10 3 17 ALA N N 124.189 0.1 1 11 4 18 ILE H H 8.768 0.010 1 12 4 18 ILE C C 176.112 0.1 1 13 4 18 ILE CA C 58.887 0.1 1 14 4 18 ILE CB C 40.807 0.1 1 15 4 18 ILE N N 119.239 0.1 1 16 5 19 ALA H H 8.807 0.010 1 17 5 19 ALA C C 178.947 0.1 1 18 5 19 ALA CA C 52.778 0.1 1 19 5 19 ALA CB C 21.820 0.1 1 20 5 19 ALA N N 128.442 0.1 1 21 6 20 LYS H H 9.365 0.010 1 22 6 20 LYS C C 174.441 0.1 1 23 6 20 LYS CA C 56.988 0.1 1 24 6 20 LYS CB C 33.460 0.1 1 25 6 20 LYS N N 125.876 0.1 1 26 7 21 TYR H H 7.348 0.010 1 27 7 21 TYR C C 173.351 0.1 1 28 7 21 TYR CA C 54.346 0.1 1 29 7 21 TYR CB C 43.284 0.1 1 30 7 21 TYR N N 112.763 0.1 1 31 8 22 ASP H H 8.418 0.010 1 32 8 22 ASP C C 175.652 0.1 1 33 8 22 ASP CA C 54.594 0.1 1 34 8 22 ASP CB C 41.468 0.1 1 35 8 22 ASP N N 118.160 0.1 1 36 9 23 PHE H H 8.475 0.010 1 37 9 23 PHE C C 172.818 0.1 1 38 9 23 PHE CA C 57.236 0.1 1 39 9 23 PHE CB C 42.789 0.1 1 40 9 23 PHE N N 121.253 0.1 1 41 10 24 LYS H H 7.347 0.010 1 42 10 24 LYS C C 173.254 0.1 1 43 10 24 LYS CA C 53.355 0.1 1 44 10 24 LYS CB C 33.130 0.1 1 45 10 24 LYS N N 128.769 0.1 1 46 11 25 ALA H H 8.155 0.010 1 47 11 25 ALA C C 178.341 0.1 1 48 11 25 ALA CA C 53.190 0.1 1 49 11 25 ALA CB C 20.747 0.1 1 50 11 25 ALA N N 126.654 0.1 1 51 12 26 THR H H 9.029 0.010 1 52 12 26 THR C C 173.423 0.1 1 53 12 26 THR CA C 61.693 0.1 1 54 12 26 THR CB C 69.784 0.1 1 55 12 26 THR N N 113.572 0.1 1 56 13 27 ALA H H 7.495 0.010 1 57 13 27 ALA C C 178.341 0.1 1 58 13 27 ALA CA C 50.714 0.1 1 59 13 27 ALA CB C 22.811 0.1 1 60 13 27 ALA N N 123.468 0.1 1 61 14 28 ASP H H 8.696 0.010 1 62 14 28 ASP C C 175.773 0.1 1 63 14 28 ASP CA C 56.575 0.1 1 64 14 28 ASP CB C 40.642 0.1 1 65 14 28 ASP N N 118.888 0.1 1 66 15 29 ASP H H 8.193 0.010 1 67 15 29 ASP C C 176.088 0.1 1 68 15 29 ASP CA C 52.530 0.1 1 69 15 29 ASP CB C 39.486 0.1 1 70 15 29 ASP N N 115.110 0.1 1 71 16 30 GLU H H 7.535 0.010 1 72 16 30 GLU C C 175.168 0.1 1 73 16 30 GLU CA C 55.172 0.1 1 74 16 30 GLU CB C 32.634 0.1 1 75 16 30 GLU N N 119.792 0.1 1 76 17 31 LEU H H 8.272 0.010 1 77 17 31 LEU C C 174.417 0.1 1 78 17 31 LEU CA C 53.521 0.1 1 79 17 31 LEU CB C 45.348 0.1 1 80 17 31 LEU N N 124.632 0.1 1 81 18 32 SER H H 7.842 0.010 1 82 18 32 SER C C 173.884 0.1 1 83 18 32 SER CA C 58.887 0.1 1 84 18 32 SER CB C 64.500 0.1 1 85 18 32 SER N N 117.674 0.1 1 86 19 33 PHE H H 8.777 0.010 1 87 19 33 PHE C C 173.714 0.1 1 88 19 33 PHE CA C 56.823 0.1 1 89 19 33 PHE CB C 40.312 0.1 1 90 19 33 PHE N N 115.866 0.1 1 91 20 34 LYS H H 9.666 0.010 1 92 20 34 LYS C C 175.749 0.1 1 93 20 34 LYS CA C 53.438 0.1 1 94 20 34 LYS CB C 35.276 0.1 1 95 20 34 LYS N N 121.380 0.1 1 96 21 35 ARG H H 9.190 0.010 1 97 21 35 ARG C C 176.985 0.1 1 98 21 35 ARG CA C 58.391 0.1 1 99 21 35 ARG CB C 30.158 0.1 1 100 21 35 ARG N N 121.047 0.1 1 101 22 36 GLY H H 8.921 0.010 1 102 22 36 GLY C C 174.126 0.1 1 103 22 36 GLY CA C 44.852 0.1 1 104 22 36 GLY N N 115.434 0.1 1 105 23 37 ASP H H 8.548 0.010 1 106 23 37 ASP C C 174.707 0.1 1 107 23 37 ASP CA C 55.915 0.1 1 108 23 37 ASP CB C 41.633 0.1 1 109 23 37 ASP N N 122.267 0.1 1 110 24 38 ILE H H 8.130 0.010 1 111 24 38 ILE C C 175.749 0.1 1 112 24 38 ILE CA C 59.630 0.1 1 113 24 38 ILE CB C 37.340 0.1 1 114 24 38 ILE N N 119.671 0.1 1 115 25 39 LEU H H 9.014 0.010 1 116 25 39 LEU C C 175.289 0.1 1 117 25 39 LEU CA C 53.851 0.1 1 118 25 39 LEU CB C 44.440 0.1 1 119 25 39 LEU N N 127.942 0.1 1 120 26 40 LYS H H 8.147 0.010 1 121 26 40 LYS C C 175.701 0.1 1 122 26 40 LYS CA C 55.172 0.1 1 123 26 40 LYS CB C 33.212 0.1 1 124 26 40 LYS N N 121.073 0.1 1 125 27 41 VAL H H 8.664 0.010 1 126 27 41 VAL C C 175.725 0.1 1 127 27 41 VAL CA C 63.344 0.1 1 128 27 41 VAL CB C 32.139 0.1 1 129 27 41 VAL N N 125.793 0.1 1 130 28 42 LEU H H 8.971 0.010 1 131 28 42 LEU C C 177.130 0.1 1 132 28 42 LEU CA C 54.759 0.1 1 133 28 42 LEU CB C 42.541 0.1 1 134 28 42 LEU N N 128.230 0.1 1 135 31 45 GLU H H 8.664 0.010 1 136 31 45 GLU C C 176.016 0.1 1 137 31 45 GLU CA C 56.327 0.1 1 138 31 45 GLU CB C 30.075 0.1 1 139 31 45 GLU N N 123.413 0.1 1 140 32 46 CYS H H 8.454 0.010 1 141 32 46 CYS C C 173.617 0.1 1 142 32 46 CYS CA C 58.226 0.1 1 143 32 46 CYS CB C 29.415 0.1 1 144 32 46 CYS N N 119.940 0.1 1 145 33 47 ASP H H 8.158 0.010 1 146 33 47 ASP C C 175.725 0.1 1 147 33 47 ASP CA C 54.594 0.1 1 148 33 47 ASP CB C 43.366 0.1 1 149 33 47 ASP N N 121.469 0.1 1 150 34 48 GLN H H 8.571 0.010 1 151 34 48 GLN C C 176.452 0.1 1 152 34 48 GLN CA C 57.978 0.1 1 153 34 48 GLN CB C 29.415 0.1 1 154 34 48 GLN N N 120.966 0.1 1 155 35 49 ASN H H 9.236 0.010 1 156 35 49 ASN C C 173.472 0.1 1 157 35 49 ASN CA C 54.016 0.1 1 158 35 49 ASN CB C 40.147 0.1 1 159 35 49 ASN N N 115.056 0.1 1 160 36 50 TRP H H 7.986 0.010 1 161 36 50 TRP C C 174.417 0.1 1 162 36 50 TRP CA C 56.740 0.1 1 163 36 50 TRP CB C 32.057 0.1 1 164 36 50 TRP N N 120.607 0.1 1 165 37 51 TYR H H 9.155 0.010 1 166 37 51 TYR C C 176.137 0.1 1 167 37 51 TYR CA C 55.172 0.1 1 168 37 51 TYR CB C 42.128 0.1 1 169 37 51 TYR N N 117.944 0.1 1 170 38 52 LYS H H 9.190 0.010 1 171 38 52 LYS C C 174.683 0.1 1 172 38 52 LYS CA C 56.162 0.1 1 173 38 52 LYS CB C 33.295 0.1 1 174 38 52 LYS N N 122.211 0.1 1 175 39 53 ALA H H 9.197 0.010 1 176 39 53 ALA C C 173.763 0.1 1 177 39 53 ALA CA C 50.714 0.1 1 178 39 53 ALA CB C 25.783 0.1 1 179 39 53 ALA N N 129.377 0.1 1 180 40 54 GLU H H 8.822 0.010 1 181 40 54 GLU C C 175.265 0.1 1 182 40 54 GLU CA C 54.594 0.1 1 183 40 54 GLU CB C 34.286 0.1 1 184 40 54 GLU N N 117.296 0.1 1 185 41 55 LEU H H 8.895 0.010 1 186 41 55 LEU C C 176.040 0.1 1 187 41 55 LEU CA C 54.924 0.1 1 188 41 55 LEU CB C 45.843 0.1 1 189 41 55 LEU N N 124.688 0.1 1 190 42 56 ASN H H 9.761 0.010 1 191 42 56 ASN C C 175.119 0.1 1 192 42 56 ASN CA C 54.429 0.1 1 193 42 56 ASN CB C 37.670 0.1 1 194 42 56 ASN N N 127.563 0.1 1 195 43 57 GLY H H 9.077 0.010 1 196 43 57 GLY C C 173.593 0.1 1 197 43 57 GLY CA C 45.595 0.1 1 198 43 57 GLY N N 104.700 0.1 1 199 44 58 LYS H H 7.816 0.010 1 200 44 58 LYS C C 173.738 0.1 1 201 44 58 LYS CA C 54.841 0.1 1 202 44 58 LYS CB C 35.029 0.1 1 203 44 58 LYS N N 121.860 0.1 1 204 45 59 ASP H H 8.319 0.010 1 205 45 59 ASP C C 175.797 0.1 1 206 45 59 ASP CA C 51.787 0.1 1 207 45 59 ASP CB C 44.522 0.1 1 208 45 59 ASP N N 119.104 0.1 1 209 46 60 GLY H H 8.606 0.010 1 210 46 60 GLY C C 171.243 0.1 1 211 46 60 GLY CA C 45.265 0.1 1 212 46 60 GLY N N 104.317 0.1 1 213 47 61 PHE H H 9.312 0.010 1 214 47 61 PHE C C 176.791 0.1 1 215 47 61 PHE CA C 58.804 0.1 1 216 47 61 PHE CB C 40.972 0.1 1 217 47 61 PHE N N 119.217 0.1 1 218 48 62 ILE H H 9.749 0.010 1 219 48 62 ILE C C 172.430 0.1 1 220 48 62 ILE CA C 57.401 0.1 1 221 48 62 ILE CB C 40.972 0.1 1 222 48 62 ILE N N 113.545 0.1 1 223 51 65 ASN H H 8.463 0.010 1 224 51 65 ASN C C 175.265 0.1 1 225 51 65 ASN CA C 53.603 0.1 1 226 51 65 ASN CB C 35.606 0.1 1 227 51 65 ASN N N 111.683 0.1 1 228 52 66 TYR H H 7.685 0.010 1 229 52 66 TYR C C 175.046 0.1 1 230 52 66 TYR CA C 58.721 0.1 1 231 52 66 TYR CB C 39.817 0.1 1 232 52 66 TYR N N 119.596 0.1 1 233 53 67 ILE H H 7.339 0.010 1 234 53 67 ILE C C 173.811 0.1 1 235 53 67 ILE CA C 58.474 0.1 1 236 53 67 ILE CB C 42.046 0.1 1 237 53 67 ILE N N 111.360 0.1 1 238 54 68 GLU H H 8.795 0.010 1 239 54 68 GLU C C 175.507 0.1 1 240 54 68 GLU CA C 54.511 0.1 1 241 54 68 GLU CB C 32.965 0.1 1 242 54 68 GLU N N 120.615 0.1 1 243 55 69 MET H H 8.896 0.010 1 244 55 69 MET C C 176.452 0.1 1 245 55 69 MET CA C 55.007 0.1 1 246 55 69 MET N N 125.110 0.1 1 247 56 70 LYS H H 8.678 0.010 1 248 56 70 LYS C C 174.392 0.1 1 249 56 70 LYS CA C 54.511 0.1 1 250 56 70 LYS CB C 32.634 0.1 1 251 56 70 LYS N N 125.152 0.1 1 stop_ save_