data_25856 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of translation initiation factor from Staphylococcus aureus Mu50 ; _BMRB_accession_number 25856 _BMRB_flat_file_name bmr25856.str _Entry_type original _Submission_date 2015-10-21 _Accession_date 2015-10-21 _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 Kim Do-Hee . . 2 Lee Ki-Young . . 3 Lee Bong-Jin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 308 "13C chemical shifts" 269 "15N chemical shifts" 65 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-21 update BMRB 'update entry citation' 2016-10-20 original author 'original release' stop_ _Original_release_date 2016-10-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and dynamics study of translation initiation factor 1 from Staphylococcus aureus suggests its RNA binding mode. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27784646 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim Do-Hee . . 2 Kang Su-Jin . . 3 Lee Ki-Young . . 4 Jang Sun-Bok . . 5 Kang Sung-Min . . 6 Lee Bong-Jin . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1865 _Journal_issue 1 _Journal_ISSN 0006-3002 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 65 _Page_last 75 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'translation initiation factor from Staphylococcus aureus Mu50' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Translation_factor $Translation_factor 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_Translation_factor _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Translation_factor _Molecular_mass 8291.713 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 72 _Mol_residue_sequence ; MAKQDVIELEGTVLDTLPNA MFKVELENGHEILAHVSGKI RMNYIRILPGDKVTVEMSPY DLTRGRITYRYK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 LYS 4 4 GLN 5 5 ASP 6 6 VAL 7 7 ILE 8 8 GLU 9 9 LEU 10 10 GLU 11 11 GLY 12 12 THR 13 13 VAL 14 14 LEU 15 15 ASP 16 16 THR 17 17 LEU 18 18 PRO 19 19 ASN 20 20 ALA 21 21 MET 22 22 PHE 23 23 LYS 24 24 VAL 25 25 GLU 26 26 LEU 27 27 GLU 28 28 ASN 29 29 GLY 30 30 HIS 31 31 GLU 32 32 ILE 33 33 LEU 34 34 ALA 35 35 HIS 36 36 VAL 37 37 SER 38 38 GLY 39 39 LYS 40 40 ILE 41 41 ARG 42 42 MET 43 43 ASN 44 44 TYR 45 45 ILE 46 46 ARG 47 47 ILE 48 48 LEU 49 49 PRO 50 50 GLY 51 51 ASP 52 52 LYS 53 53 VAL 54 54 THR 55 55 VAL 56 56 GLU 57 57 MET 58 58 SER 59 59 PRO 60 60 TYR 61 61 ASP 62 62 LEU 63 63 THR 64 64 ARG 65 65 GLY 66 66 ARG 67 67 ILE 68 68 THR 69 69 TYR 70 70 ARG 71 71 TYR 72 72 LYS 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 UNP P65118 IF1_STAAM . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $Translation_factor firmicutes 1388021 Bacteria . Staphylococcus aureus Mu50 infA 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 $Translation_factor 'recombinant technology' . Escherichia coli . pET21a 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 $Translation_factor 0.1 mM 'natural abundance' EDTA 1 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' MES 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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 'chemical shift assignment' 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_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 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 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _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(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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' 50 . mM pH 6 . pH pressure 1 . atm temperature 308 . 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 '3D HNCO' '3D HCACO' '3D 1H-15N NOESY' '3D 1H-13C NOESY' 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 Translation_factor _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 5 5 ASP H H 8.370 . . 2 5 5 ASP HA H 4.581 . . 3 5 5 ASP HB2 H 2.651 . . 4 5 5 ASP HB3 H 2.655 . . 5 5 5 ASP C C 175.317 . . 6 5 5 ASP CA C 54.687 . . 7 5 5 ASP CB C 41.260 . . 8 5 5 ASP N N 121.636 . . 9 6 6 VAL H H 7.702 . . 10 6 6 VAL HA H 4.555 . . 11 6 6 VAL HB H 1.957 . . 12 6 6 VAL HG1 H 0.814 . . 13 6 6 VAL HG2 H 0.806 . . 14 6 6 VAL C C 174.969 . . 15 6 6 VAL CA C 60.949 . . 16 6 6 VAL CB C 35.032 . . 17 6 6 VAL CG1 C 21.800 . . 18 6 6 VAL CG2 C 19.804 . . 19 6 6 VAL N N 116.054 . . 20 7 7 ILE H H 8.748 . . 21 7 7 ILE HA H 4.382 . . 22 7 7 ILE HB H 1.684 . . 23 7 7 ILE HG13 H 1.313 . . 24 7 7 ILE HG2 H 0.814 . . 25 7 7 ILE HD1 H 0.745 . . 26 7 7 ILE C C 174.177 . . 27 7 7 ILE CA C 60.100 . . 28 7 7 ILE CB C 40.712 . . 29 7 7 ILE CG1 C 27.015 . . 30 7 7 ILE CG2 C 17.637 . . 31 7 7 ILE CD1 C 13.572 . . 32 7 7 ILE N N 123.240 . . 33 8 8 GLU H H 8.236 . . 34 8 8 GLU HA H 5.350 . . 35 8 8 GLU HB2 H 1.962 . . 36 8 8 GLU HB3 H 1.782 . . 37 8 8 GLU HG2 H 1.941 . . 38 8 8 GLU HG3 H 2.107 . . 39 8 8 GLU C C 175.592 . . 40 8 8 GLU CA C 54.724 . . 41 8 8 GLU CB C 33.510 . . 42 8 8 GLU CG C 37.233 . . 43 8 8 GLU N N 124.266 . . 44 9 9 LEU H H 8.947 . . 45 9 9 LEU HA H 4.777 . . 46 9 9 LEU HB2 H 1.487 . . 47 9 9 LEU HB3 H 1.774 . . 48 9 9 LEU HG H 0.845 . . 49 9 9 LEU HD1 H 0.878 . . 50 9 9 LEU C C 174.654 . . 51 9 9 LEU CA C 53.872 . . 52 9 9 LEU CB C 47.173 . . 53 9 9 LEU CG C 26.835 . . 54 9 9 LEU CD1 C 24.140 . . 55 9 9 LEU N N 125.462 . . 56 10 10 GLU H H 8.697 . . 57 10 10 GLU HA H 5.176 . . 58 10 10 GLU HB2 H 1.914 . . 59 10 10 GLU HB3 H 1.949 . . 60 10 10 GLU HG2 H 2.240 . . 61 10 10 GLU HG3 H 2.273 . . 62 10 10 GLU C C 176.424 . . 63 10 10 GLU CA C 55.272 . . 64 10 10 GLU CB C 31.815 . . 65 10 10 GLU CG C 37.050 . . 66 10 10 GLU N N 119.884 . . 67 11 11 GLY H H 8.896 . . 68 11 11 GLY HA2 H 4.818 . . 69 11 11 GLY HA3 H 4.820 . . 70 11 11 GLY C C 171.493 . . 71 11 11 GLY CA C 45.682 . . 72 11 11 GLY N N 107.302 . . 73 12 12 THR H H 8.551 . . 74 12 12 THR HA H 5.057 . . 75 12 12 THR HB H 3.806 . . 76 12 12 THR HG2 H 1.023 . . 77 12 12 THR C C 174.347 . . 78 12 12 THR CA C 61.226 . . 79 12 12 THR CB C 71.245 . . 80 12 12 THR CG2 C 21.056 . . 81 12 12 THR N N 115.723 . . 82 13 13 VAL H H 9.135 . . 83 13 13 VAL HA H 3.800 . . 84 13 13 VAL HB H 2.196 . . 85 13 13 VAL HG1 H 0.654 . . 86 13 13 VAL HG2 H 0.744 . . 87 13 13 VAL C C 175.760 . . 88 13 13 VAL CA C 64.518 . . 89 13 13 VAL CB C 31.555 . . 90 13 13 VAL CG1 C 22.390 . . 91 13 13 VAL CG2 C 22.144 . . 92 13 13 VAL N N 127.141 . . 93 14 14 LEU H H 9.536 . . 94 14 14 LEU HA H 4.550 . . 95 14 14 LEU HB3 H 1.472 . . 96 14 14 LEU C C 176.277 . . 97 14 14 LEU CA C 55.675 . . 98 14 14 LEU CB C 44.004 . . 99 14 14 LEU CG C 26.640 . . 100 14 14 LEU N N 129.942 . . 101 15 15 ASP H H 7.609 . . 102 15 15 ASP HA H 4.978 . . 103 15 15 ASP HB2 H 2.342 . . 104 15 15 ASP HB3 H 2.347 . . 105 15 15 ASP C C 174.864 . . 106 15 15 ASP CA C 53.317 . . 107 15 15 ASP CB C 44.770 . . 108 15 15 ASP N N 113.621 . . 109 16 16 THR H H 8.841 . . 110 16 16 THR HA H 4.298 . . 111 16 16 THR HB H 4.157 . . 112 16 16 THR HG2 H 1.211 . . 113 16 16 THR C C 172.704 . . 114 16 16 THR CA C 60.251 . . 115 16 16 THR CB C 69.494 . . 116 16 16 THR CG2 C 21.424 . . 117 16 16 THR N N 115.901 . . 118 17 17 LEU H H 7.913 . . 119 17 17 LEU HA H 4.683 . . 120 17 17 LEU HB2 H 1.178 . . 121 17 17 LEU HB3 H 1.449 . . 122 17 17 LEU HD1 H 0.760 . . 123 17 17 LEU C C 174.509 . . 124 17 17 LEU CA C 52.794 . . 125 17 17 LEU CB C 42.581 . . 126 17 17 LEU CG C 26.024 . . 127 17 17 LEU CD1 C 23.629 . . 128 17 17 LEU N N 125.747 . . 129 18 18 PRO HA H 4.324 . . 130 18 18 PRO HB2 H 1.681 . . 131 18 18 PRO HG3 H 1.900 . . 132 18 18 PRO HD3 H 3.437 . . 133 18 18 PRO C C 175.973 . . 134 18 18 PRO CA C 63.149 . . 135 18 18 PRO CB C 32.228 . . 136 18 18 PRO CG C 27.827 . . 137 18 18 PRO CD C 50.716 . . 138 19 19 ASN H H 8.598 . . 139 19 19 ASN HA H 4.231 . . 140 19 19 ASN HB2 H 2.814 . . 141 19 19 ASN HB3 H 2.831 . . 142 19 19 ASN C C 174.180 . . 143 19 19 ASN CA C 54.099 . . 144 19 19 ASN CB C 36.910 . . 145 19 19 ASN N N 115.147 . . 146 20 20 ALA H H 8.335 . . 147 20 20 ALA HA H 3.801 . . 148 20 20 ALA HB H 1.377 . . 149 20 20 ALA C C 174.990 . . 150 20 20 ALA CA C 52.956 . . 151 20 20 ALA CB C 16.543 . . 152 20 20 ALA N N 116.191 . . 153 21 21 MET H H 6.302 . . 154 21 21 MET HA H 5.124 . . 155 21 21 MET HB2 H 1.755 . . 156 21 21 MET HB3 H 1.758 . . 157 21 21 MET HG3 H 2.524 . . 158 21 21 MET C C 175.205 . . 159 21 21 MET CA C 54.597 . . 160 21 21 MET CB C 35.150 . . 161 21 21 MET CG C 32.334 . . 162 21 21 MET N N 113.560 . . 163 22 22 PHE H H 9.007 . . 164 22 22 PHE HA H 4.918 . . 165 22 22 PHE HB2 H 2.851 . . 166 22 22 PHE HB3 H 2.446 . . 167 22 22 PHE C C 174.697 . . 168 22 22 PHE CA C 57.132 . . 169 22 22 PHE CB C 43.134 . . 170 22 22 PHE N N 117.199 . . 171 23 23 LYS H H 8.340 . . 172 23 23 LYS HA H 5.117 . . 173 23 23 LYS HB2 H 1.612 . . 174 23 23 LYS HB3 H 1.683 . . 175 23 23 LYS HG2 H 1.308 . . 176 23 23 LYS HG3 H 1.412 . . 177 23 23 LYS HD3 H 1.365 . . 178 23 23 LYS C C 175.853 . . 179 23 23 LYS CA C 55.596 . . 180 23 23 LYS CB C 34.022 . . 181 23 23 LYS CG C 24.792 . . 182 23 23 LYS CD C 28.580 . . 183 23 23 LYS N N 122.934 . . 184 24 24 VAL H H 9.123 . . 185 24 24 VAL HA H 4.641 . . 186 24 24 VAL HB H 1.679 . . 187 24 24 VAL HG2 H 0.511 . . 188 24 24 VAL C C 173.199 . . 189 24 24 VAL CA C 60.705 . . 190 24 24 VAL CB C 35.609 . . 191 24 24 VAL CG2 C 21.294 . . 192 24 24 VAL N N 128.487 . . 193 25 25 GLU H H 9.017 . . 194 25 25 GLU HA H 4.713 . . 195 25 25 GLU HB3 H 2.001 . . 196 25 25 GLU HG3 H 2.271 . . 197 25 25 GLU C C 176.358 . . 198 25 25 GLU CA C 54.907 . . 199 25 25 GLU CB C 31.639 . . 200 25 25 GLU CG C 36.209 . . 201 25 25 GLU N N 127.440 . . 202 26 26 LEU H H 9.101 . . 203 26 26 LEU HA H 4.804 . . 204 26 26 LEU HB3 H 2.354 . . 205 26 26 LEU C C 179.339 . . 206 26 26 LEU CA C 54.822 . . 207 26 26 LEU CB C 43.568 . . 208 26 26 LEU N N 128.629 . . 209 27 27 GLU H H 8.794 . . 210 27 27 GLU HA H 4.162 . . 211 27 27 GLU HB2 H 2.155 . . 212 27 27 GLU HB3 H 2.113 . . 213 27 27 GLU HG2 H 2.367 . . 214 27 27 GLU HG3 H 2.358 . . 215 27 27 GLU C C 175.724 . . 216 27 27 GLU CA C 58.389 . . 217 27 27 GLU CB C 29.682 . . 218 27 27 GLU CG C 36.366 . . 219 27 27 GLU N N 119.613 . . 220 28 28 ASN H H 7.183 . . 221 28 28 ASN HA H 4.611 . . 222 28 28 ASN HB2 H 3.208 . . 223 28 28 ASN HB3 H 3.197 . . 224 28 28 ASN C C 176.299 . . 225 28 28 ASN CA C 52.481 . . 226 28 28 ASN CB C 37.706 . . 227 28 28 ASN N N 114.625 . . 228 29 29 GLY H H 6.899 . . 229 29 29 GLY HA2 H 3.725 . . 230 29 29 GLY HA3 H 4.187 . . 231 29 29 GLY C C 174.243 . . 232 29 29 GLY CA C 45.307 . . 233 29 29 GLY N N 107.903 . . 234 30 30 HIS H H 7.739 . . 235 30 30 HIS HA H 4.664 . . 236 30 30 HIS HB2 H 2.974 . . 237 30 30 HIS HB3 H 3.123 . . 238 30 30 HIS C C 173.476 . . 239 30 30 HIS CA C 55.947 . . 240 30 30 HIS CB C 30.161 . . 241 30 30 HIS N N 118.953 . . 242 31 31 GLU H H 8.495 . . 243 31 31 GLU HA H 5.241 . . 244 31 31 GLU HB3 H 1.911 . . 245 31 31 GLU HG2 H 2.217 . . 246 31 31 GLU HG3 H 2.239 . . 247 31 31 GLU C C 176.181 . . 248 31 31 GLU CA C 55.088 . . 249 31 31 GLU CB C 31.883 . . 250 31 31 GLU CG C 36.659 . . 251 31 31 GLU N N 123.512 . . 252 32 32 ILE H H 9.005 . . 253 32 32 ILE HA H 4.714 . . 254 32 32 ILE C C 174.438 . . 255 32 32 ILE CA C 59.190 . . 256 32 32 ILE CB C 43.234 . . 257 32 32 ILE CG1 C 26.451 . . 258 32 32 ILE CG2 C 18.742 . . 259 32 32 ILE CD1 C 15.813 . . 260 32 32 ILE N N 117.654 . . 261 33 33 LEU H H 7.713 . . 262 33 33 LEU HA H 5.217 . . 263 33 33 LEU HB2 H 1.704 . . 264 33 33 LEU HB3 H 1.609 . . 265 33 33 LEU HG H 1.678 . . 266 33 33 LEU HD1 H 0.777 . . 267 33 33 LEU C C 176.190 . . 268 33 33 LEU CA C 53.843 . . 269 33 33 LEU CB C 43.758 . . 270 33 33 LEU CG C 27.323 . . 271 33 33 LEU CD1 C 24.993 . . 272 33 33 LEU CD2 C 24.203 . . 273 33 33 LEU N N 122.166 . . 274 34 34 ALA H H 9.442 . . 275 34 34 ALA HA H 5.492 . . 276 34 34 ALA HB H 1.123 . . 277 34 34 ALA C C 175.700 . . 278 34 34 ALA CA C 50.257 . . 279 34 34 ALA CB C 23.151 . . 280 34 34 ALA N N 125.096 . . 281 35 35 HIS H H 7.751 . . 282 35 35 HIS HA H 5.508 . . 283 35 35 HIS HB2 H 3.347 . . 284 35 35 HIS HB3 H 3.350 . . 285 35 35 HIS C C 174.787 . . 286 35 35 HIS CA C 54.429 . . 287 35 35 HIS CB C 33.178 . . 288 35 35 HIS N N 117.670 . . 289 36 36 VAL H H 9.217 . . 290 36 36 VAL HA H 4.402 . . 291 36 36 VAL HB H 2.064 . . 292 36 36 VAL HG1 H 1.008 . . 293 36 36 VAL HG2 H 0.992 . . 294 36 36 VAL C C 175.551 . . 295 36 36 VAL CA C 62.333 . . 296 36 36 VAL CB C 33.389 . . 297 36 36 VAL CG1 C 22.161 . . 298 36 36 VAL CG2 C 21.654 . . 299 36 36 VAL N N 119.236 . . 300 37 37 SER H H 8.375 . . 301 37 37 SER HA H 4.425 . . 302 37 37 SER HB2 H 3.994 . . 303 37 37 SER HB3 H 3.763 . . 304 37 37 SER C C 175.003 . . 305 37 37 SER CA C 57.971 . . 306 37 37 SER CB C 64.761 . . 307 37 37 SER N N 119.884 . . 308 38 38 GLY H H 8.822 . . 309 38 38 GLY HA2 H 4.259 . . 310 38 38 GLY HA3 H 4.256 . . 311 38 38 GLY C C 175.253 . . 312 38 38 GLY CA C 46.755 . . 313 38 38 GLY N N 122.166 . . 314 39 39 LYS H H 8.135 . . 315 39 39 LYS HA H 4.057 . . 316 39 39 LYS HB2 H 1.794 . . 317 39 39 LYS HB3 H 1.776 . . 318 39 39 LYS C C 177.734 . . 319 39 39 LYS CA C 58.036 . . 320 39 39 LYS CB C 32.988 . . 321 39 39 LYS N N 120.070 . . 322 40 40 ILE H H 7.416 . . 323 40 40 ILE HA H 4.030 . . 324 40 40 ILE HB H 1.947 . . 325 40 40 ILE HG12 H 1.131 . . 326 40 40 ILE HG13 H 1.330 . . 327 40 40 ILE HG2 H 0.756 . . 328 40 40 ILE HD1 H 0.647 . . 329 40 40 ILE C C 176.736 . . 330 40 40 ILE CA C 61.757 . . 331 40 40 ILE CB C 37.802 . . 332 40 40 ILE CG1 C 27.938 . . 333 40 40 ILE CG2 C 17.681 . . 334 40 40 ILE CD1 C 12.353 . . 335 40 40 ILE N N 117.925 . . 336 41 41 ARG H H 7.912 . . 337 41 41 ARG HA H 4.106 . . 338 41 41 ARG HB2 H 1.806 . . 339 41 41 ARG HB3 H 1.852 . . 340 41 41 ARG HG3 H 1.636 . . 341 41 41 ARG C C 177.543 . . 342 41 41 ARG CA C 58.036 . . 343 41 41 ARG CB C 30.110 . . 344 41 41 ARG CG C 27.104 . . 345 41 41 ARG N N 122.141 . . 346 42 42 MET H H 8.090 . . 347 42 42 MET HA H 4.281 . . 348 42 42 MET HB2 H 2.006 . . 349 42 42 MET HB3 H 1.981 . . 350 42 42 MET HG2 H 2.511 . . 351 42 42 MET HG3 H 2.527 . . 352 42 42 MET C C 175.862 . . 353 42 42 MET CA C 56.299 . . 354 42 42 MET CB C 32.465 . . 355 42 42 MET CG C 32.441 . . 356 42 42 MET N N 118.223 . . 357 43 43 ASN H H 7.843 . . 358 43 43 ASN HA H 4.622 . . 359 43 43 ASN HB2 H 2.617 . . 360 43 43 ASN HB3 H 2.631 . . 361 43 43 ASN C C 174.616 . . 362 43 43 ASN CA C 53.276 . . 363 43 43 ASN CB C 38.831 . . 364 43 43 ASN N N 117.020 . . 365 44 44 TYR H H 7.712 . . 366 44 44 TYR HA H 4.347 . . 367 44 44 TYR HB2 H 2.994 . . 368 44 44 TYR HB3 H 3.024 . . 369 44 44 TYR C C 175.211 . . 370 44 44 TYR CA C 58.652 . . 371 44 44 TYR CB C 37.603 . . 372 44 44 TYR N N 117.998 . . 373 45 45 ILE H H 7.466 . . 374 45 45 ILE HA H 3.943 . . 375 45 45 ILE HB H 1.731 . . 376 45 45 ILE HG12 H 1.237 . . 377 45 45 ILE HG13 H 1.352 . . 378 45 45 ILE HG2 H 0.705 . . 379 45 45 ILE HD1 H 0.740 . . 380 45 45 ILE C C 173.895 . . 381 45 45 ILE CA C 61.254 . . 382 45 45 ILE CB C 38.574 . . 383 45 45 ILE CG1 C 27.489 . . 384 45 45 ILE CG2 C 17.332 . . 385 45 45 ILE CD1 C 12.912 . . 386 45 45 ILE N N 120.711 . . 387 46 46 ARG H H 8.077 . . 388 46 46 ARG HA H 4.384 . . 389 46 46 ARG HB3 H 1.747 . . 390 46 46 ARG C C 174.759 . . 391 46 46 ARG CA C 55.534 . . 392 46 46 ARG CB C 30.762 . . 393 46 46 ARG N N 124.912 . . 394 47 47 ILE H H 7.966 . . 395 47 47 ILE HA H 4.024 . . 396 47 47 ILE HB H 1.465 . . 397 47 47 ILE HG12 H 1.210 . . 398 47 47 ILE HG13 H 0.613 . . 399 47 47 ILE HG2 H 0.192 . . 400 47 47 ILE HD1 H 0.303 . . 401 47 47 ILE C C 173.922 . . 402 47 47 ILE CA C 60.862 . . 403 47 47 ILE CB C 37.726 . . 404 47 47 ILE CG1 C 27.627 . . 405 47 47 ILE CG2 C 18.755 . . 406 47 47 ILE CD1 C 12.778 . . 407 47 47 ILE N N 125.326 . . 408 48 48 LEU H H 8.765 . . 409 48 48 LEU HA H 4.864 . . 410 48 48 LEU HB2 H 1.486 . . 411 48 48 LEU HB3 H 1.469 . . 412 48 48 LEU HG H 0.855 . . 413 48 48 LEU HD1 H 0.830 . . 414 48 48 LEU HD2 H 0.801 . . 415 48 48 LEU C C 174.217 . . 416 48 48 LEU CA C 51.715 . . 417 48 48 LEU CB C 43.523 . . 418 48 48 LEU CG C 25.467 . . 419 48 48 LEU CD1 C 23.044 . . 420 48 48 LEU CD2 C 22.886 . . 421 48 48 LEU N N 128.989 . . 422 49 49 PRO HA H 3.858 . . 423 49 49 PRO HB2 H 1.836 . . 424 49 49 PRO HG3 H 1.716 . . 425 49 49 PRO HD3 H 3.572 . . 426 49 49 PRO C C 176.960 . . 427 49 49 PRO CA C 63.941 . . 428 49 49 PRO CB C 31.256 . . 429 49 49 PRO CG C 29.027 . . 430 49 49 PRO CD C 50.849 . . 431 50 50 GLY H H 9.317 . . 432 50 50 GLY HA2 H 4.418 . . 433 50 50 GLY HA3 H 4.431 . . 434 50 50 GLY C C 174.448 . . 435 50 50 GLY CA C 44.707 . . 436 50 50 GLY N N 114.638 . . 437 51 51 ASP H H 8.099 . . 438 51 51 ASP HA H 4.533 . . 439 51 51 ASP HB2 H 2.357 . . 440 51 51 ASP HB3 H 2.723 . . 441 51 51 ASP C C 175.327 . . 442 51 51 ASP CA C 55.393 . . 443 51 51 ASP CB C 41.197 . . 444 51 51 ASP N N 121.882 . . 445 52 52 LYS H H 8.410 . . 446 52 52 LYS HA H 5.087 . . 447 52 52 LYS C C 176.315 . . 448 52 52 LYS CA C 54.652 . . 449 52 52 LYS CB C 32.597 . . 450 52 52 LYS N N 121.338 . . 451 53 53 VAL H H 8.693 . . 452 53 53 VAL HA H 5.250 . . 453 53 53 VAL HB H 2.190 . . 454 53 53 VAL HG1 H 0.612 . . 455 53 53 VAL HG2 H 0.364 . . 456 53 53 VAL C C 174.278 . . 457 53 53 VAL CA C 57.980 . . 458 53 53 VAL CB C 36.262 . . 459 53 53 VAL CG1 C 22.312 . . 460 53 53 VAL CG2 C 17.740 . . 461 53 53 VAL N N 114.761 . . 462 54 54 THR H H 8.296 . . 463 54 54 THR HA H 4.837 . . 464 54 54 THR HB H 3.874 . . 465 54 54 THR HG2 H 1.101 . . 466 54 54 THR C C 173.923 . . 467 54 54 THR CA C 62.448 . . 468 54 54 THR CB C 69.891 . . 469 54 54 THR CG2 C 23.004 . . 470 54 54 THR N N 117.231 . . 471 55 55 VAL H H 9.331 . . 472 55 55 VAL HA H 4.832 . . 473 55 55 VAL HB H 1.699 . . 474 55 55 VAL HG1 H 0.575 . . 475 55 55 VAL HG2 H 0.583 . . 476 55 55 VAL C C 174.106 . . 477 55 55 VAL CA C 59.551 . . 478 55 55 VAL CB C 34.576 . . 479 55 55 VAL CG1 C 22.315 . . 480 55 55 VAL CG2 C 21.490 . . 481 55 55 VAL N N 124.203 . . 482 56 56 GLU H H 9.143 . . 483 56 56 GLU HA H 5.220 . . 484 56 56 GLU HB2 H 1.804 . . 485 56 56 GLU HB3 H 1.895 . . 486 56 56 GLU HG2 H 2.260 . . 487 56 56 GLU HG3 H 2.249 . . 488 56 56 GLU C C 176.645 . . 489 56 56 GLU CA C 54.402 . . 490 56 56 GLU CB C 32.700 . . 491 56 56 GLU CG C 37.380 . . 492 56 56 GLU N N 123.984 . . 493 57 57 MET H H 9.173 . . 494 57 57 MET HA H 4.795 . . 495 57 57 MET HB2 H 2.186 . . 496 57 57 MET HB3 H 1.789 . . 497 57 57 MET HG3 H 2.486 . . 498 57 57 MET HE H 1.895 . . 499 57 57 MET C C 174.899 . . 500 57 57 MET CA C 54.339 . . 501 57 57 MET CB C 36.252 . . 502 57 57 MET CG C 31.495 . . 503 57 57 MET CE C 16.984 . . 504 57 57 MET N N 123.465 . . 505 58 58 SER H H 9.184 . . 506 58 58 SER HA H 5.039 . . 507 58 58 SER HB2 H 4.024 . . 508 58 58 SER HB3 H 3.803 . . 509 58 58 SER C C 174.693 . . 510 58 58 SER CA C 54.932 . . 511 58 58 SER CB C 64.587 . . 512 58 58 SER N N 117.390 . . 513 59 59 PRO HA H 4.106 . . 514 59 59 PRO HB2 H 2.319 . . 515 59 59 PRO HB3 H 1.403 . . 516 59 59 PRO HG3 H 1.543 . . 517 59 59 PRO HD3 H 3.665 . . 518 59 59 PRO C C 176.290 . . 519 59 59 PRO CA C 63.853 . . 520 59 59 PRO CB C 31.766 . . 521 59 59 PRO CG C 27.075 . . 522 59 59 PRO CD C 50.972 . . 523 60 60 TYR H H 7.307 . . 524 60 60 TYR HA H 4.489 . . 525 60 60 TYR HB2 H 3.261 . . 526 60 60 TYR HB3 H 2.736 . . 527 60 60 TYR C C 175.439 . . 528 60 60 TYR CA C 57.342 . . 529 60 60 TYR CB C 38.293 . . 530 60 60 TYR N N 113.938 . . 531 61 61 ASP H H 7.418 . . 532 61 61 ASP HA H 4.767 . . 533 61 61 ASP HB2 H 2.593 . . 534 61 61 ASP HB3 H 2.765 . . 535 61 61 ASP C C 174.996 . . 536 61 61 ASP CA C 53.842 . . 537 61 61 ASP CB C 41.422 . . 538 61 61 ASP N N 118.283 . . 539 62 62 LEU H H 8.743 . . 540 62 62 LEU HA H 4.487 . . 541 62 62 LEU HB2 H 1.593 . . 542 62 62 LEU HB3 H 1.609 . . 543 62 62 LEU HD1 H 0.782 . . 544 62 62 LEU C C 177.109 . . 545 62 62 LEU CA C 55.230 . . 546 62 62 LEU CB C 40.930 . . 547 62 62 LEU CG C 25.315 . . 548 62 62 LEU CD1 C 23.226 . . 549 62 62 LEU N N 124.044 . . 550 63 63 THR H H 8.415 . . 551 63 63 THR HA H 4.608 . . 552 63 63 THR HB H 4.450 . . 553 63 63 THR HG2 H 1.229 . . 554 63 63 THR C C 174.873 . . 555 63 63 THR CA C 62.686 . . 556 63 63 THR CB C 70.393 . . 557 63 63 THR CG2 C 21.744 . . 558 63 63 THR N N 107.624 . . 559 64 64 ARG H H 7.200 . . 560 64 64 ARG HA H 5.619 . . 561 64 64 ARG HB2 H 1.767 . . 562 64 64 ARG HB3 H 1.931 . . 563 64 64 ARG HG3 H 1.714 . . 564 64 64 ARG HD2 H 3.222 . . 565 64 64 ARG HD3 H 3.220 . . 566 64 64 ARG C C 174.858 . . 567 64 64 ARG CA C 54.218 . . 568 64 64 ARG CB C 34.526 . . 569 64 64 ARG CG C 26.952 . . 570 64 64 ARG CD C 43.624 . . 571 64 64 ARG N N 120.138 . . 572 65 65 GLY H H 8.618 . . 573 65 65 GLY HA2 H 4.688 . . 574 65 65 GLY HA3 H 4.690 . . 575 65 65 GLY C C 171.075 . . 576 65 65 GLY CA C 45.353 . . 577 65 65 GLY N N 106.034 . . 578 66 66 ARG H H 8.621 . . 579 66 66 ARG HA H 4.986 . . 580 66 66 ARG HB3 H 1.520 . . 581 66 66 ARG C C 175.345 . . 582 66 66 ARG CA C 53.691 . . 583 66 66 ARG CB C 33.411 . . 584 66 66 ARG CG C 27.240 . . 585 66 66 ARG CD C 43.638 . . 586 66 66 ARG N N 118.635 . . 587 67 67 ILE H H 9.083 . . 588 67 67 ILE HA H 4.402 . . 589 67 67 ILE HB H 1.473 . . 590 67 67 ILE HG12 H 1.446 . . 591 67 67 ILE HG13 H 1.074 . . 592 67 67 ILE HG2 H 0.627 . . 593 67 67 ILE HD1 H 0.293 . . 594 67 67 ILE C C 176.084 . . 595 67 67 ILE CA C 62.299 . . 596 67 67 ILE CB C 39.359 . . 597 67 67 ILE CG1 C 28.774 . . 598 67 67 ILE CG2 C 16.653 . . 599 67 67 ILE CD1 C 14.048 . . 600 67 67 ILE N N 125.220 . . 601 68 68 THR H H 8.691 . . 602 68 68 THR HA H 4.435 . . 603 68 68 THR HB H 4.211 . . 604 68 68 THR HG2 H 1.025 . . 605 68 68 THR C C 174.406 . . 606 68 68 THR CA C 61.164 . . 607 68 68 THR CB C 69.514 . . 608 68 68 THR CG2 C 22.564 . . 609 68 68 THR N N 117.584 . . 610 69 69 TYR H H 7.479 . . 611 69 69 TYR HA H 4.353 . . 612 69 69 TYR HB2 H 2.592 . . 613 69 69 TYR HB3 H 2.578 . . 614 69 69 TYR C C 172.657 . . 615 69 69 TYR CA C 58.734 . . 616 69 69 TYR CB C 41.431 . . 617 69 69 TYR N N 120.904 . . 618 70 70 ARG H H 7.439 . . 619 70 70 ARG HA H 4.691 . . 620 70 70 ARG HB2 H 1.224 . . 621 70 70 ARG HB3 H 1.352 . . 622 70 70 ARG C C 174.016 . . 623 70 70 ARG CA C 54.661 . . 624 70 70 ARG CB C 31.816 . . 625 70 70 ARG N N 125.781 . . 626 71 71 TYR H H 8.478 . . 627 71 71 TYR HA H 4.251 . . 628 71 71 TYR HB2 H 2.862 . . 629 71 71 TYR HB3 H 2.870 . . 630 71 71 TYR C C 175.278 . . 631 71 71 TYR CA C 58.445 . . 632 71 71 TYR CB C 38.803 . . 633 71 71 TYR N N 124.942 . . 634 72 72 LYS H H 8.345 . . 635 72 72 LYS HA H 4.273 . . 636 72 72 LYS HB3 H 1.701 . . 637 72 72 LYS HG3 H 1.362 . . 638 72 72 LYS HE3 H 2.884 . . 639 72 72 LYS C C 176.160 . . 640 72 72 LYS CA C 56.871 . . 641 72 72 LYS CB C 33.171 . . 642 72 72 LYS N N 122.035 . . stop_ save_