data_27489 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, 13C Assignment of rS1-D5 ; _BMRB_accession_number 27489 _BMRB_flat_file_name bmr27489.str _Entry_type original _Submission_date 2018-05-23 _Accession_date 2018-05-23 _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 Qureshi Nusrat S. . 2 Bains Jasleen K. . 3 Sreeramulu Sridhar . . 4 Schwalbe Harald . . 5 Fuertig Boris . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 91 "13C chemical shifts" 220 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-07 update BMRB 'update entry citation' 2018-08-13 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27490 '1H, 15N Assignment of rS1-D345' stop_ _Original_release_date 2018-05-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational switch in the ribosomal protein S1 guides unfolding of structured RNAs for translation initiation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30124944 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Qureshi Nusrat S. . 2 Bains Jasleen K. . 3 Sreeramulu Sridhar . . 4 Schwalbe Harald . . 5 Fuertig Boris . . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_volume 46 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10917 _Page_last 10929 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name rS1-D5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label rS1-D5 $rS1-D5 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_rS1-D5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common rS1-D5 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; GAMAEAQAKGDKVTGKIKSI TDFGIFIGLDGGIDGLVHLS DISWNVAGEETVREFKKGDE ISAVVLAVDAERERISLGIK QMENDPFNAYVADN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 355 GLY 2 356 ALA 3 357 MET 4 358 ALA 5 359 GLU 6 360 ALA 7 361 GLN 8 362 ALA 9 363 LYS 10 364 GLY 11 365 ASP 12 366 LYS 13 367 VAL 14 368 THR 15 369 GLY 16 370 LYS 17 371 ILE 18 372 LYS 19 373 SER 20 374 ILE 21 375 THR 22 376 ASP 23 377 PHE 24 378 GLY 25 379 ILE 26 380 PHE 27 381 ILE 28 382 GLY 29 383 LEU 30 384 ASP 31 385 GLY 32 386 GLY 33 387 ILE 34 388 ASP 35 389 GLY 36 390 LEU 37 391 VAL 38 392 HIS 39 393 LEU 40 394 SER 41 395 ASP 42 396 ILE 43 397 SER 44 398 TRP 45 399 ASN 46 400 VAL 47 401 ALA 48 402 GLY 49 403 GLU 50 404 GLU 51 405 THR 52 406 VAL 53 407 ARG 54 408 GLU 55 409 PHE 56 410 LYS 57 411 LYS 58 412 GLY 59 413 ASP 60 414 GLU 61 415 ILE 62 416 SER 63 417 ALA 64 418 VAL 65 419 VAL 66 420 LEU 67 421 ALA 68 422 VAL 69 423 ASP 70 424 ALA 71 425 GLU 72 426 ARG 73 427 GLU 74 428 ARG 75 429 ILE 76 430 SER 77 431 LEU 78 432 GLY 79 433 ILE 80 434 LYS 81 435 GLN 82 436 MET 83 437 GLU 84 438 ASN 85 439 ASP 86 440 PRO 87 441 PHE 88 442 ASN 89 443 ALA 90 444 TYR 91 445 VAL 92 446 ALA 93 447 ASP 94 448 ASN 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 _Strain _Gene_mnemonic _Details $rS1-D5 'Vibrio vulnificus' 672 Bacteria . Vibrio vulnificus CMCP6 rpsa 'universal protein knowledgebase (UniProtKB)' 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 $rS1-D5 'recombinant technology' . Escherichia coli . pKMTX 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $rS1-D5 0.35 mM 0.1 0.6 '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 25 mM . . 'natural abundance' KCl 150 mM . . 'natural abundance' DTT 5 mM . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $rS1-D5 0.1 mM '[U-98% 15N]' 'potassium phosphate' 25 mM 'natural abundance' KCl 150 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.114 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _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_2 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 206 . mM pH 7.2 . pH pressure 1 . atm temperature 285 . 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_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name rS1-D5 _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 1 356 2 ALA C C 178.206 0.000 1 2 356 2 ALA CA C 52.938 0.000 1 3 356 2 ALA CB C 19.328 0.000 1 4 357 3 MET H H 8.605 0.004 1 5 357 3 MET C C 176.384 0.004 1 6 357 3 MET CA C 55.858 0.000 1 7 357 3 MET CB C 32.781 0.003 1 8 357 3 MET N N 120.14 0.023 1 9 358 4 ALA H H 8.452 0.006 1 10 358 4 ALA C C 178.213 0.002 1 11 358 4 ALA CA C 52.979 0.000 1 12 358 4 ALA CB C 19.059 0.001 1 13 358 4 ALA N N 125.625 0.027 1 14 359 5 GLU H H 8.441 0.005 1 15 359 5 GLU C C 176.757 0.016 1 16 359 5 GLU CA C 56.896 0.000 1 17 359 5 GLU CB C 30.177 0.002 1 18 359 5 GLU N N 120.43 0.022 1 19 360 6 ALA H H 8.373 0.002 1 20 360 6 ALA C C 178.143 0.009 1 21 360 6 ALA CA C 53.024 0.000 1 22 360 6 ALA CB C 19.019 0.002 1 23 360 6 ALA N N 124.863 0.041 1 24 361 7 GLN H H 8.337 0.003 1 25 361 7 GLN C C 176.065 0.009 1 26 361 7 GLN CA C 56.015 0.000 1 27 361 7 GLN CB C 29.464 0.001 1 28 361 7 GLN N N 119.446 0.017 1 29 362 8 ALA H H 8.373 0.016 1 30 362 8 ALA C C 177.972 0.017 1 31 362 8 ALA CA C 52.756 0.000 1 32 362 8 ALA CB C 19.127 0.001 1 33 362 8 ALA N N 125.559 0.013 1 34 363 9 LYS H H 8.39 0.001 1 35 363 9 LYS C C 177.361 0.001 1 36 363 9 LYS CA C 56.655 0.000 1 37 363 9 LYS CB C 33.088 0.000 1 38 363 9 LYS N N 120.799 0.016 1 39 364 10 GLY H H 8.414 0.000 1 40 364 10 GLY C C 174.117 0.000 1 41 364 10 GLY CA C 45.343 0.003 1 42 364 10 GLY N N 109.729 0.023 1 43 365 11 ASP H H 8.301 0.005 1 44 365 11 ASP C C 176.504 0.014 1 45 365 11 ASP CA C 54.473 0.000 1 46 365 11 ASP CB C 41.322 0.001 1 47 365 11 ASP N N 120.703 0.005 1 48 366 12 LYS H H 8.365 0.002 1 49 366 12 LYS C C 176.802 0.000 1 50 366 12 LYS CA C 56.524 0.000 1 51 366 12 LYS CB C 32.897 0.002 1 52 366 12 LYS N N 121.496 0.016 1 53 367 13 VAL H H 8.312 0.000 1 54 367 13 VAL C C 176.69 0.061 1 55 367 13 VAL CA C 62.643 0.000 1 56 367 13 VAL CB C 32.686 0.004 1 57 367 13 VAL N N 121.734 0.032 1 58 368 14 THR H H 8.371 0.000 1 59 368 14 THR C C 175.201 0.022 1 60 368 14 THR CA C 62.202 0.000 1 61 368 14 THR CB C 69.997 0.001 1 62 368 14 THR N N 117.925 0.026 1 63 369 15 GLY H H 8.454 0.013 1 64 369 15 GLY C C 173.88 0.000 1 65 369 15 GLY CA C 45.308 0.002 1 66 369 15 GLY N N 111.423 0.029 1 67 370 16 LYS H H 8.221 0.000 1 68 370 16 LYS C C 176.677 0.000 1 69 370 16 LYS CA C 56.365 0.000 1 70 370 16 LYS CB C 33.192 0.002 1 71 370 16 LYS N N 121.189 0.026 1 72 371 17 ILE H H 8.305 0.000 1 73 371 17 ILE C C 176.3 0.000 1 74 371 17 ILE CA C 60.953 0.000 1 75 371 17 ILE CB C 38.595 0.001 1 76 371 17 ILE N N 123.01 0.019 1 77 372 18 LYS H H 8.557 0.000 1 78 372 18 LYS C C 176.372 0.000 1 79 372 18 LYS CA C 56.498 0.000 1 80 372 18 LYS CB C 33.12 0.002 1 81 372 18 LYS N N 126.741 0.047 1 82 373 19 SER H H 8.498 0.000 1 83 373 19 SER C C 174.697 0.000 1 84 373 19 SER N N 118.07 0.013 1 85 374 20 ILE H H 8.394 0.000 1 86 374 20 ILE C C 176.602 0.004 1 87 374 20 ILE N N 122.903 0.034 1 88 375 21 THR H H 8.177 0.000 1 89 375 21 THR C C 174.296 0.000 1 90 375 21 THR N N 116.822 0.038 1 91 376 22 ASP H H 8.184 0.000 1 92 376 22 ASP C C 175.998 0.000 1 93 376 22 ASP N N 122.699 0.011 1 94 377 23 PHE H H 8.254 0.000 1 95 377 23 PHE C C 176.395 0.000 1 96 377 23 PHE N N 120.789 0.028 1 97 378 24 GLY H H 8.382 0.000 1 98 378 24 GLY C C 173.906 0.001 1 99 378 24 GLY N N 109.903 0.029 1 100 379 25 ILE H H 7.771 0.000 1 101 379 25 ILE C C 175.851 0.000 1 102 379 25 ILE N N 119.392 0.023 1 103 380 26 PHE H H 8.428 0.000 1 104 380 26 PHE C C 175.442 0.000 1 105 380 26 PHE N N 124.537 0.018 1 106 381 27 ILE H H 8.103 0.000 1 107 381 27 ILE C C 176.216 0.001 1 108 381 27 ILE N N 123.475 0.030 1 109 382 28 GLY H H 8.124 0.000 1 110 382 28 GLY C C 174.207 0.001 1 111 382 28 GLY N N 112.231 0.031 1 112 383 29 LEU H H 8.284 0.000 1 113 383 29 LEU C C 177.513 0.003 1 114 383 29 LEU N N 121.839 0.022 1 115 384 30 ASP H H 8.495 0.000 1 116 384 30 ASP C C 176.77 0.000 1 117 384 30 ASP CA C 54.447 0.000 1 118 384 30 ASP CB C 41.17 0.001 1 119 384 30 ASP N N 120.634 0.024 1 120 385 31 GLY H H 8.385 0.000 1 121 385 31 GLY C C 174.85 0.000 1 122 385 31 GLY N N 109.616 0.026 1 123 386 32 GLY H H 8.335 0.089 1 124 386 32 GLY C C 174.435 0.000 1 125 386 32 GLY CA C 45.279 0.003 1 126 386 32 GLY N N 108.849 0.020 1 127 387 33 ILE H H 8.152 0.000 1 128 387 33 ILE C C 176.374 0.000 1 129 387 33 ILE CA C 61.555 0.000 1 130 387 33 ILE CB C 38.745 0.002 1 131 387 33 ILE N N 119.808 0.026 1 132 388 34 ASP H H 8.502 0.000 1 133 388 34 ASP C C 176.811 0.001 1 134 388 34 ASP N N 123.639 0.035 1 135 389 35 GLY H H 8.292 0.000 1 136 389 35 GLY C C 174.181 0.002 1 137 389 35 GLY N N 109.199 0.028 1 138 390 36 LEU H H 8.066 0.001 1 139 390 36 LEU N N 121.332 0.023 1 140 391 37 VAL H H 8.096 0.000 1 141 391 37 VAL N N 120.943 0.000 1 142 392 38 HIS H H 8.538 0.000 1 143 392 38 HIS C C 175.239 0.000 1 144 392 38 HIS N N 123.527 0.000 1 145 393 39 LEU H H 8.321 0.000 1 146 393 39 LEU C C 177.425 0.000 1 147 393 39 LEU N N 124.288 0.001 1 148 394 40 SER H H 8.363 0.000 1 149 394 40 SER C C 174.232 0.001 1 150 394 40 SER N N 115.8 0.028 1 151 395 41 ASP H H 8.304 0.000 1 152 395 41 ASP C C 176.345 0.002 1 153 395 41 ASP N N 122.266 0.040 1 154 396 42 ILE H H 8.036 0.000 1 155 396 42 ILE C C 176.322 0.002 1 156 396 42 ILE N N 120.444 0.023 1 157 397 43 SER H H 8.312 0.000 1 158 397 43 SER C C 174.202 0.000 1 159 397 43 SER CB C 63.846 0.002 1 160 397 43 SER N N 119.358 0.030 1 161 398 44 TRP H H 8.081 0.000 1 162 398 44 TRP CA C 57.073 0.000 1 163 398 44 TRP CB C 29.78 0.002 1 164 398 44 TRP N N 123.078 0.038 1 165 399 45 ASN H H 8.223 0.000 1 166 399 45 ASN C C 175.043 0.000 1 167 399 45 ASN CA C 53.151 0.000 1 168 399 45 ASN CB C 38.919 0.004 1 169 399 45 ASN N N 120.625 0.011 1 170 400 46 VAL H H 8.085 0.017 1 171 400 46 VAL C C 176.011 0.034 1 172 400 46 VAL CA C 62.45 0.000 1 173 400 46 VAL CB C 32.654 0.002 1 174 400 46 VAL N N 120.875 0.025 1 175 401 47 ALA H H 8.424 0.008 1 176 401 47 ALA C C 178.24 0.021 1 177 401 47 ALA CA C 52.808 0.000 1 178 401 47 ALA CB C 19.053 0.002 1 179 401 47 ALA N N 127.393 0.023 1 180 402 48 GLY H H 8.374 0.046 1 181 402 48 GLY C C 174.3 0.000 1 182 402 48 GLY CA C 45.369 0.002 1 183 402 48 GLY N N 108.759 0.026 1 184 403 49 GLU H H 8.335 0.000 1 185 403 49 GLU C C 176.727 0.000 1 186 403 49 GLU CA C 56.554 0.000 1 187 403 49 GLU CB C 30.37 0.004 1 188 403 49 GLU N N 120.672 0.022 1 189 404 50 GLU H H 8.691 0.064 1 190 404 50 GLU C C 176.784 0.056 1 191 404 50 GLU CA C 56.877 0.000 1 192 404 50 GLU CB C 30.167 0.003 1 193 404 50 GLU N N 122.127 0.022 1 194 405 51 THR H H 8.273 0.000 1 195 405 51 THR C C 174.514 0.019 1 196 405 51 THR CA C 62.269 0.000 1 197 405 51 THR CB C 69.94 0.002 1 198 405 51 THR N N 116.613 0.043 1 199 406 52 VAL H H 8.286 0.000 1 200 406 52 VAL C C 176.022 0.000 1 201 406 52 VAL CA C 62.525 0.000 1 202 406 52 VAL CB C 32.592 0.003 1 203 406 52 VAL N N 123.761 0.046 1 204 407 53 ARG H H 8.456 0.001 1 205 407 53 ARG N N 125.702 0.008 1 206 408 54 GLU H H 8.416 0.000 1 207 408 54 GLU C C 175.856 0.061 1 208 408 54 GLU CA C 56.281 0.000 1 209 408 54 GLU CB C 30.661 0.002 1 210 408 54 GLU N N 122.498 0.011 1 211 409 55 PHE H H 8.43 0.075 1 212 409 55 PHE C C 175.366 0.003 1 213 409 55 PHE CA C 57.678 0.000 1 214 409 55 PHE CB C 39.784 0.004 1 215 409 55 PHE N N 122.58 0.025 1 216 410 56 LYS H H 8.367 0.014 1 217 410 56 LYS C C 175.927 0.017 1 218 410 56 LYS CA C 55.787 0.000 1 219 410 56 LYS CB C 33.379 0.004 1 220 410 56 LYS N N 124.543 0.045 1 221 411 57 LYS H H 8.531 0.008 1 222 411 57 LYS C C 177.314 0.052 1 223 411 57 LYS CA C 56.94 0.000 1 224 411 57 LYS CB C 32.975 0.001 1 225 411 57 LYS N N 123.867 0.014 1 226 412 58 GLY H H 8.691 0.000 1 227 412 58 GLY C C 173.953 0.000 1 228 412 58 GLY CA C 45.362 0.003 1 229 412 58 GLY N N 111.437 0.045 1 230 413 59 ASP H H 8.295 0.000 1 231 413 59 ASP C C 176.454 0.000 1 232 413 59 ASP CA C 54.477 0.000 1 233 413 59 ASP CB C 41.178 0.002 1 234 413 59 ASP N N 120.663 0.020 1 235 414 60 GLU H H 8.592 0.007 1 236 414 60 GLU C C 176.673 0.001 1 237 414 60 GLU CA C 56.927 0.000 1 238 414 60 GLU CB C 30.039 0.001 1 239 414 60 GLU N N 121.19 0.029 1 240 415 61 ILE H H 8.277 0.005 1 241 415 61 ILE C C 176.466 0.022 1 242 415 61 ILE CA C 61.242 0.000 1 243 415 61 ILE CB C 38.619 0.003 1 244 415 61 ILE N N 122.379 0.032 1 245 416 62 SER H H 8.427 0.013 1 246 416 62 SER C C 174.312 0.026 1 247 416 62 SER CA C 58.398 0.000 1 248 416 62 SER CB C 63.82 0.003 1 249 416 62 SER N N 120.226 0.035 1 250 417 63 ALA H H 8.424 0.002 1 251 417 63 ALA C C 177.922 0.006 1 252 417 63 ALA CA C 52.843 0.000 1 253 417 63 ALA CB C 19.213 0.002 1 254 417 63 ALA N N 126.571 0.033 1 255 418 64 VAL H H 8.13 0.000 1 256 418 64 VAL C C 176.28 0.000 1 257 418 64 VAL CA C 62.821 0.000 1 258 418 64 VAL CB C 32.674 0.003 1 259 418 64 VAL N N 120.16 0.027 1 260 419 65 VAL H H 8.265 0.054 1 261 419 65 VAL C C 176.302 0.006 1 262 419 65 VAL CA C 62.629 0.000 1 263 419 65 VAL CB C 32.655 0.004 1 264 419 65 VAL N N 125.61 0.041 1 265 420 66 LEU H H 8.469 0.000 1 266 420 66 LEU CA C 55.13 0.000 1 267 420 66 LEU CB C 42.486 0.001 1 268 420 66 LEU N N 126.746 0.034 1 269 421 67 ALA H H 8.359 0.000 1 270 421 67 ALA C C 178.404 0.000 1 271 421 67 ALA CA C 52.971 0.000 1 272 421 67 ALA CB C 18.975 0.000 1 273 421 67 ALA N N 125.503 0.000 1 274 422 68 VAL H H 8.229 0.013 1 275 422 68 VAL C C 176.633 0.002 1 276 422 68 VAL CA C 63.08 0.000 1 277 422 68 VAL CB C 32.604 0.002 1 278 422 68 VAL N N 119.524 0.026 1 279 423 69 ASP H H 8.363 0.012 1 280 423 69 ASP C C 176.792 0.008 1 281 423 69 ASP CA C 54.982 0.000 1 282 423 69 ASP CB C 41 0.006 1 283 423 69 ASP N N 123.611 0.026 1 284 424 70 ALA H H 8.31 0.051 1 285 424 70 ALA C C 179.228 0.000 1 286 424 70 ALA CA C 53.979 0.000 1 287 424 70 ALA CB C 18.927 0.002 1 288 424 70 ALA N N 124.677 0.028 1 289 425 71 GLU H H 8.319 0.000 1 290 425 71 GLU C C 177.5 0.000 1 291 425 71 GLU CA C 57.674 0.000 1 292 425 71 GLU CB C 29.549 0.007 1 293 425 71 GLU N N 119.362 0.025 1 294 426 72 ARG H H 8.082 0.000 1 295 426 72 ARG C C 177.9 0.000 1 296 426 72 ARG CA C 57.718 0.000 1 297 426 72 ARG CB C 30.408 0.007 1 298 426 72 ARG N N 120.692 0.029 1 299 427 73 GLU H H 8.293 0.000 1 300 427 73 GLU C C 177.296 0.028 1 301 427 73 GLU CA C 57.719 0.000 1 302 427 73 GLU CB C 29.917 0.006 1 303 427 73 GLU N N 120.523 0.036 1 304 428 74 ARG H H 8.179 0.002 1 305 428 74 ARG C C 177.723 0.024 1 306 428 74 ARG CA C 57.674 0.000 1 307 428 74 ARG CB C 30.48 0.007 1 308 428 74 ARG N N 121.499 0.022 1 309 429 75 ILE H H 8.202 0.010 1 310 429 75 ILE C C 177.514 0.070 1 311 429 75 ILE CA C 62.296 0.000 1 312 429 75 ILE CB C 38.578 0.001 1 313 429 75 ILE N N 121.242 0.023 1 314 430 76 SER H H 8.352 0.009 1 315 430 76 SER C C 175.238 0.012 1 316 430 76 SER CA C 59.288 0.000 1 317 430 76 SER CB C 63.606 0.004 1 318 430 76 SER N N 118.868 0.029 1 319 431 77 LEU H H 8.279 0.005 1 320 431 77 LEU C C 178.265 0.005 1 321 431 77 LEU CA C 55.883 0.000 1 322 431 77 LEU CB C 42.381 0.005 1 323 431 77 LEU N N 123.743 0.028 1 324 432 78 GLY H H 8.253 0.001 1 325 432 78 GLY C C 174.491 0.000 1 326 432 78 GLY CA C 45.666 0.010 1 327 432 78 GLY N N 108.669 0.040 1 328 433 79 ILE H H 7.957 0.006 1 329 433 79 ILE CA C 61.612 0.006 1 330 433 79 ILE CB C 38.684 0.003 1 331 433 79 ILE N N 120.588 0.027 1 332 434 80 LYS H H 8.404 0.000 1 333 434 80 LYS C C 176.762 0.000 1 334 434 80 LYS CA C 56.668 0.000 1 335 434 80 LYS CB C 32.877 0.004 1 336 434 80 LYS N N 125.304 0.025 1 337 435 81 GLN H H 8.47 0.000 1 338 435 81 GLN C C 176.228 0.000 1 339 435 81 GLN CA C 56.355 0.000 1 340 435 81 GLN CB C 29.307 0.001 1 341 435 81 GLN N N 121.891 0.017 1 342 436 82 MET H H 8.467 0.013 1 343 436 82 MET C C 176.523 0.007 1 344 436 82 MET CA C 55.782 0.000 1 345 436 82 MET CB C 32.901 0.007 1 346 436 82 MET N N 121.823 0.056 1 347 437 83 GLU H H 8.512 0.006 1 348 437 83 GLU C C 176.273 0.002 1 349 437 83 GLU CA C 56.92 0.000 1 350 437 83 GLU CB C 30.216 0.006 1 351 437 83 GLU N N 121.917 0.030 1 352 438 84 ASN H H 8.46 0.012 1 353 438 84 ASN C C 174.489 0.003 1 354 438 84 ASN CA C 53.284 0.000 1 355 438 84 ASN CB C 39.199 0.003 1 356 438 84 ASN N N 119.126 0.034 1 357 439 85 ASP H H 8.339 0.000 1 358 439 85 ASP CA C 52.302 0.000 1 359 439 85 ASP CB C 41.461 0.002 1 360 439 85 ASP N N 122.194 0.019 1 361 440 86 PRO C C 177.198 0.000 1 362 440 86 PRO CA C 63.651 0.000 1 363 440 86 PRO CB C 31.949 0.000 1 364 441 87 PHE H H 8.388 0.001 1 365 441 87 PHE C C 175.746 0.000 1 366 441 87 PHE CA C 58.16 0.000 1 367 441 87 PHE CB C 38.931 0.002 1 368 441 87 PHE N N 119.09 0.020 1 369 442 88 ASN H H 7.997 0.000 1 370 442 88 ASN C C 174.482 0.018 1 371 442 88 ASN CA C 53.239 0.000 1 372 442 88 ASN CB C 39.134 0.005 1 373 442 88 ASN N N 120.219 0.022 1 374 443 89 ALA H H 8.218 0.033 1 375 443 89 ALA C C 177.307 0.001 1 376 443 89 ALA CA C 52.719 0.000 1 377 443 89 ALA CB C 19.165 0.002 1 378 443 89 ALA N N 124.55 0.013 1 379 444 90 TYR H H 8.225 0.004 1 380 444 90 TYR C C 175.503 0.001 1 381 444 90 TYR CA C 58.21 0.000 1 382 444 90 TYR CB C 38.658 0.001 1 383 444 90 TYR N N 120.122 0.029 1 384 445 91 VAL H H 7.919 0.003 1 385 445 91 VAL C C 175.064 0.001 1 386 445 91 VAL CA C 61.797 0.000 1 387 445 91 VAL CB C 33.131 0.001 1 388 445 91 VAL N N 124.565 0.077 1 389 446 92 ALA H H 8.322 0.000 1 390 446 92 ALA C C 177.331 0.003 1 391 446 92 ALA CA C 52.441 0.000 1 392 446 92 ALA CB C 19.473 0.000 1 393 446 92 ALA N N 128.414 0.018 1 394 447 93 ASP H H 8.359 0.000 1 395 447 93 ASP C C 175.155 0.057 1 396 447 93 ASP CA C 54.419 0.000 1 397 447 93 ASP CB C 41.097 0.000 1 398 447 93 ASP N N 120.531 0.018 1 399 448 94 ASN H H 7.971 0.000 1 400 448 94 ASN CA C 54.74 0.000 1 401 448 94 ASN CB C 40.598 0.003 1 402 448 94 ASN N N 124.036 0.028 1 stop_ save_