data_25183 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone chemical shift assignment of FG-NUP (274 -398) in buffer condition. ; _BMRB_accession_number 25183 _BMRB_flat_file_name bmr25183.str _Entry_type original _Submission_date 2014-08-29 _Accession_date 2014-08-29 _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 Dutta Kaushik . . 2 Cowburn David . . 3 Rout Michael . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 113 "13C chemical shifts" 361 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-10-08 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25182 FSFG-K 25184 FG-N 25185 FG-N-6His stop_ _Original_release_date 2015-10-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Atomic Scale Dynamic Behavior of the Nuclear Transport Selectivity Barrier ; _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 Hough Loren . . 2 Dutta Kaushik . . 3 Sparks Sam . . 4 Temel Deniz B. . 5 Kamal Alia . . 6 Tetenbaum-Novatt Jaclyn . . 7 Rout Michael . . 8 Cowburn David . . stop_ _Journal_abbreviation Science _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 . loop_ _Keyword 'In cell NMR' 'Nuclear Pore Complexes' 'Transport factor' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name FSFG-K-6His _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common FSFG-K-6His _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Transport Factor' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 133 _Mol_residue_sequence ; MDNKTTNTTPSFSFGAKSDE NKAGATSKPAFSFGAKPEEK KDDNSSKPAFSFGAKSNEDK QDGTAKPAFSFGAKPAEKNN NETSKPAFSFGAKSDEKKDG DASKPAFSFGAKPDENKASA TSKPALEHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 274 ASP 3 275 ASN 4 276 LYS 5 277 THR 6 278 THR 7 279 ASN 8 280 THR 9 281 THR 10 282 PRO 11 283 SER 12 284 PHE 13 285 SER 14 286 PHE 15 287 GLY 16 288 ALA 17 289 LYS 18 290 SER 19 291 ASP 20 292 GLU 21 293 ASN 22 294 LYS 23 295 ALA 24 296 GLY 25 297 ALA 26 298 THR 27 299 SER 28 300 LYS 29 301 PRO 30 302 ALA 31 303 PHE 32 304 SER 33 305 PHE 34 306 GLY 35 307 ALA 36 308 LYS 37 309 PRO 38 310 GLU 39 311 GLU 40 312 LYS 41 313 LYS 42 314 ASP 43 315 ASP 44 316 ASN 45 317 SER 46 318 SER 47 319 LYS 48 320 PRO 49 321 ALA 50 322 PHE 51 323 SER 52 324 PHE 53 325 GLY 54 326 ALA 55 327 LYS 56 328 SER 57 329 ASN 58 330 GLU 59 331 ASP 60 332 LYS 61 333 GLN 62 334 ASP 63 335 GLY 64 336 THR 65 337 ALA 66 338 LYS 67 339 PRO 68 340 ALA 69 341 PHE 70 342 SER 71 343 PHE 72 344 GLY 73 345 ALA 74 346 LYS 75 347 PRO 76 348 ALA 77 349 GLU 78 350 LYS 79 351 ASN 80 352 ASN 81 353 ASN 82 354 GLU 83 355 THR 84 356 SER 85 357 LYS 86 358 PRO 87 359 ALA 88 360 PHE 89 361 SER 90 362 PHE 91 363 GLY 92 364 ALA 93 365 LYS 94 366 SER 95 367 ASP 96 368 GLU 97 369 LYS 98 370 LYS 99 371 ASP 100 372 GLY 101 373 ASP 102 374 ALA 103 375 SER 104 376 LYS 105 377 PRO 106 378 ALA 107 379 PHE 108 380 SER 109 381 PHE 110 382 GLY 111 383 ALA 112 384 LYS 113 385 PRO 114 386 ASP 115 387 GLU 116 388 ASN 117 389 LYS 118 390 ALA 119 391 SER 120 392 ALA 121 393 THR 122 394 SER 123 395 LYS 124 396 PRO 125 397 ALA 126 . LEU 127 . GLU 128 . HIS 129 . HIS 130 . HIS 131 . HIS 132 . HIS 133 . HIS 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 $entity "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 'BL21(DE3) Gold Cells' pET24a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; NMR assignment done in buffer: 20mM HEPES, 150mM KCl, 2mM MgCl2; pH 6.5 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 250 uM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' HEPES 20 mM 'natural abundance' KCL 150 mM 'natural abundance' MgCl2 2 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; NMR assignment done in buffer: 20mM HEPES, 150mM KCl, 2mM MgCl2; pH 6.5 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 250 uM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' HEPES 20 mM 'natural abundance' KCL 150 mM 'natural abundance' MgCl2 2 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_2 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20mM HEPES, 150mM KCl, 2mM MgCl2; pH 6.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.5 . 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 water C 13 protons ppm . internal indirect . . . 0.251449530 water H 1 protons ppm . internal direct . . . 1.000000000 water N 15 protons ppm . internal 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 $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D CBCA(CO)NH' '3D HNCA' '3D HNCACB' '3D HN(CA)CO' stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 274 2 ASP C C 175.5138 0.16 1 2 274 2 ASP CA C 54.2306 0.16 1 3 274 2 ASP CB C 41.3689 0.16 1 4 275 3 ASN H H 8.5283 0.001 1 5 275 3 ASN C C 175.2702 0.16 1 6 275 3 ASN CA C 53.4073 0.16 1 7 275 3 ASN CB C 38.7567 0.16 1 8 275 3 ASN N N 119.9597 0.03 1 9 276 4 LYS H H 8.3857 0.001 1 10 276 4 LYS C C 176.9128 0.16 1 11 276 4 LYS CA C 56.6689 0.16 1 12 276 4 LYS CB C 32.8337 0.16 1 13 276 4 LYS N N 121.5021 0.03 1 14 277 5 THR H H 8.1980 0.001 1 15 277 5 THR C C 174.7084 0.16 1 16 277 5 THR CA C 61.9515 0.16 1 17 277 5 THR CB C 69.7863 0.16 1 18 277 5 THR N N 115.0254 0.03 1 19 278 6 THR H H 8.1416 0.001 1 20 278 6 THR C C 174.1519 0.16 1 21 278 6 THR CA C 61.8833 0.16 1 22 278 6 THR CB C 69.8236 0.16 1 23 278 6 THR N N 116.1260 0.03 1 24 279 7 ASN H H 8.4637 0.001 1 25 279 7 ASN C C 175.2375 0.16 1 26 279 7 ASN CA C 53.3355 0.16 1 27 279 7 ASN CB C 38.8695 0.16 1 28 279 7 ASN N N 121.4724 0.03 1 29 280 8 THR H H 8.1601 0.001 1 30 280 8 THR C C 174.4506 0.16 1 31 280 8 THR CA C 61.7054 0.16 1 32 280 8 THR CB C 69.7761 0.16 1 33 280 8 THR N N 114.4709 0.03 1 34 281 9 THR H H 8.2091 0.001 1 35 281 9 THR C C 172.7631 0.16 1 36 281 9 THR CA C 60.1245 0.16 1 37 281 9 THR CB C 69.8055 0.16 1 38 281 9 THR N N 119.3761 0.03 1 39 282 10 PRO C C 176.7138 0.16 1 40 282 10 PRO CA C 63.2975 0.16 1 41 282 10 PRO CB C 32.1248 0.16 1 42 283 11 SER H H 8.2827 0.001 1 43 283 11 SER C C 174.1366 0.16 1 44 283 11 SER CA C 58.2672 0.16 1 45 283 11 SER CB C 63.7955 0.16 1 46 283 11 SER N N 115.9279 0.03 1 47 284 12 PHE H H 8.1455 0.001 1 48 284 12 PHE C C 175.4625 0.16 1 49 284 12 PHE CA C 57.6932 0.16 1 50 284 12 PHE CB C 39.7201 0.16 1 51 284 12 PHE N N 122.0168 0.03 1 52 285 13 SER H H 8.0705 0.001 1 53 285 13 SER C C 175.4604 0.16 1 54 285 13 SER CA C 57.8884 0.16 1 55 285 13 SER CB C 63.9114 0.16 1 56 285 13 SER N N 117.2618 0.03 1 57 286 14 PHE H H 8.1730 0.001 1 58 286 14 PHE C C 176.2020 0.16 1 59 286 14 PHE CA C 58.2020 0.16 1 60 286 14 PHE CB C 39.4290 0.16 1 61 286 14 PHE N N 122.4070 0.03 1 62 287 15 GLY H H 8.2930 0.001 1 63 287 15 GLY C C 173.6640 0.16 1 64 287 15 GLY CA C 45.1950 0.16 1 65 287 15 GLY N N 110.6200 0.03 1 66 288 16 ALA H H 8.0670 0.001 1 67 288 16 ALA C C 177.8127 0.16 1 68 288 16 ALA CA C 52.4671 0.16 1 69 288 16 ALA CB C 19.4386 0.16 1 70 288 16 ALA N N 123.9390 0.03 1 71 289 17 LYS H H 8.3527 0.001 1 72 289 17 LYS C C 176.8004 0.16 1 73 289 17 LYS CA C 56.2537 0.16 1 74 289 17 LYS CB C 32.9493 0.16 1 75 289 17 LYS N N 120.9177 0.03 1 76 290 18 SER H H 8.3288 0.001 1 77 290 18 SER C C 174.4140 0.16 1 78 290 18 SER CA C 58.4593 0.16 1 79 290 18 SER CB C 63.8578 0.16 1 80 290 18 SER N N 117.1684 0.03 1 81 291 19 ASP H H 8.3796 0.001 1 82 291 19 ASP C C 176.5116 0.16 1 83 291 19 ASP CA C 54.4063 0.16 1 84 291 19 ASP CB C 40.9787 0.16 1 85 291 19 ASP N N 122.3972 0.03 1 86 292 20 GLU H H 8.3144 0.001 1 87 292 20 GLU C C 176.3779 0.16 1 88 292 20 GLU CA C 56.9497 0.16 1 89 292 20 GLU CB C 30.2910 0.16 1 90 292 20 GLU N N 121.8322 0.03 1 91 293 21 ASN H H 8.4785 0.001 1 92 293 21 ASN C C 175.3418 0.16 1 93 293 21 ASN CA C 53.4770 0.16 1 94 293 21 ASN CB C 38.7292 0.16 1 95 293 21 ASN N N 119.4913 0.03 1 96 294 22 LYS H H 8.1623 0.001 1 97 294 22 LYS C C 176.5121 0.16 1 98 294 22 LYS CA C 56.5178 0.16 1 99 294 22 LYS CB C 32.8254 0.16 1 100 294 22 LYS N N 121.8990 0.03 1 101 295 23 ALA H H 8.2662 0.001 1 102 295 23 ALA C C 178.2983 0.16 1 103 295 23 ALA CA C 52.8576 0.16 1 104 295 23 ALA CB C 19.0205 0.16 1 105 295 23 ALA N N 124.7175 0.03 1 106 296 24 GLY H H 8.2798 0.001 1 107 296 24 GLY C C 174.0690 0.16 1 108 296 24 GLY CA C 45.2774 0.16 1 109 296 24 GLY N N 108.2534 0.03 1 110 297 25 ALA H H 8.1160 0.001 1 111 297 25 ALA C C 178.1079 0.16 1 112 297 25 ALA CA C 52.7186 0.16 1 113 297 25 ALA CB C 19.3864 0.16 1 114 297 25 ALA N N 123.8174 0.03 1 115 298 26 THR H H 8.1393 0.001 1 116 298 26 THR C C 174.4506 0.16 1 117 298 26 THR CA C 61.7139 0.16 1 118 298 26 THR CB C 69.8767 0.16 1 119 298 26 THR N N 112.8022 0.03 1 120 299 27 SER H H 8.1670 0.001 1 121 299 27 SER C C 173.9173 0.16 1 122 299 27 SER CA C 58.2754 0.16 1 123 299 27 SER CB C 63.9183 0.16 1 124 299 27 SER N N 118.3499 0.03 1 125 300 28 LYS H H 8.2767 0.001 1 126 300 28 LYS C C 174.3090 0.16 1 127 300 28 LYS CA C 54.3230 0.16 1 128 300 28 LYS CB C 32.5059 0.16 1 129 300 28 LYS N N 124.2822 0.03 1 130 301 29 PRO C C 176.5740 0.16 1 131 301 29 PRO CA C 63.1130 0.16 1 132 301 29 PRO CB C 32.0570 0.16 1 133 302 30 ALA H H 8.3530 0.001 1 134 302 30 ALA C C 177.3690 0.16 1 135 302 30 ALA CA C 52.4860 0.16 1 136 302 30 ALA CB C 19.2100 0.16 1 137 302 30 ALA N N 124.3350 0.03 1 138 303 31 PHE H H 8.0570 0.001 1 139 303 31 PHE C C 175.4770 0.16 1 140 303 31 PHE CA C 57.5290 0.16 1 141 303 31 PHE CB C 39.7390 0.16 1 142 303 31 PHE N N 118.8410 0.03 1 143 304 32 SER H H 8.0270 0.001 1 144 304 32 SER C C 173.8510 0.16 1 145 304 32 SER CA C 57.8470 0.16 1 146 304 32 SER CB C 63.9310 0.16 1 147 304 32 SER N N 117.4310 0.03 1 148 305 33 PHE H H 8.1730 0.001 1 149 305 33 PHE C C 176.2020 0.16 1 150 305 33 PHE CA C 58.2020 0.16 1 151 305 33 PHE CB C 39.4290 0.16 1 152 305 33 PHE N N 122.4070 0.03 1 153 306 34 GLY H H 8.2930 0.001 1 154 306 34 GLY C C 173.4771 0.16 1 155 306 34 GLY CA C 45.1448 0.16 1 156 306 34 GLY N N 110.6130 0.03 1 157 307 35 ALA H H 8.0051 0.001 1 158 307 35 ALA C C 177.3958 0.16 1 159 307 35 ALA CA C 52.2290 0.16 1 160 307 35 ALA CB C 19.4776 0.16 1 161 307 35 ALA N N 123.7470 0.03 1 162 308 36 LYS H H 8.2872 0.001 1 163 308 36 LYS C C 174.5234 0.16 1 164 308 36 LYS CA C 54.1776 0.16 1 165 308 36 LYS CB C 32.5041 0.16 1 166 308 36 LYS N N 122.2055 0.03 1 167 309 37 PRO C C 176.9647 0.16 1 168 309 37 PRO CA C 63.3519 0.16 1 169 309 37 PRO CB C 32.0126 0.16 1 170 310 38 GLU H H 8.5879 0.001 1 171 310 38 GLU C C 176.4531 0.16 1 172 310 38 GLU CA C 56.6428 0.16 1 173 310 38 GLU CB C 30.2147 0.16 1 174 310 38 GLU N N 121.0414 0.03 1 175 311 39 GLU H H 8.3673 0.001 1 176 311 39 GLU C C 176.1303 0.16 1 177 311 39 GLU CA C 56.4881 0.16 1 178 311 39 GLU CB C 30.4745 0.16 1 179 311 39 GLU N N 122.8386 0.03 1 180 312 40 LYS H H 8.3471 0.001 1 181 312 40 LYS C C 176.2680 0.16 1 182 312 40 LYS CA C 56.1993 0.16 1 183 312 40 LYS CB C 32.9161 0.16 1 184 312 40 LYS N N 123.4281 0.03 1 185 313 41 LYS H H 8.4117 0.001 1 186 313 41 LYS C C 176.1229 0.16 1 187 313 41 LYS CA C 56.0970 0.16 1 188 313 41 LYS CB C 33.1919 0.16 1 189 313 41 LYS N N 123.7559 0.03 1 190 314 42 ASP H H 8.3979 0.001 1 191 314 42 ASP C C 175.8775 0.16 1 192 314 42 ASP CA C 54.1634 0.16 1 193 314 42 ASP CB C 41.3167 0.16 1 194 314 42 ASP N N 121.8818 0.03 1 195 315 43 ASP H H 8.3077 0.001 1 196 315 43 ASP C C 176.3781 0.16 1 197 315 43 ASP CA C 54.4304 0.16 1 198 315 43 ASP CB C 41.1326 0.16 1 199 315 43 ASP N N 121.3690 0.03 1 200 316 44 ASN H H 8.5062 0.001 1 201 316 44 ASN C C 175.7401 0.16 1 202 316 44 ASN CA C 53.6859 0.16 1 203 316 44 ASN CB C 38.7924 0.16 1 204 316 44 ASN N N 119.5951 0.03 1 205 317 45 SER H H 8.2732 0.001 1 206 317 45 SER C C 174.7204 0.16 1 207 317 45 SER CA C 59.2162 0.16 1 208 317 45 SER CB C 63.7522 0.16 1 209 317 45 SER N N 115.9132 0.03 1 210 318 46 SER H H 8.2257 0.001 1 211 318 46 SER C C 174.0191 0.16 1 212 318 46 SER CA C 58.4103 0.16 1 213 318 46 SER CB C 63.7497 0.16 1 214 318 46 SER N N 117.4092 0.03 1 215 319 47 LYS H H 8.1079 0.001 1 216 319 47 LYS C C 174.2930 0.16 1 217 319 47 LYS CA C 54.2238 0.16 1 218 319 47 LYS CB C 32.4800 0.16 1 219 319 47 LYS N N 124.0920 0.03 1 220 320 48 PRO C C 176.5739 0.16 1 221 320 48 PRO CA C 63.1130 0.16 1 222 320 48 PRO CB C 32.0574 0.16 1 223 321 49 ALA H H 8.3532 0.001 1 224 321 49 ALA C C 177.3693 0.16 1 225 321 49 ALA CA C 52.4856 0.16 1 226 321 49 ALA CB C 19.2098 0.16 1 227 321 49 ALA N N 124.3346 0.03 1 228 322 50 PHE H H 8.0566 0.001 1 229 322 50 PHE C C 175.4767 0.16 1 230 322 50 PHE CA C 57.5293 0.16 1 231 322 50 PHE CB C 39.7394 0.16 1 232 322 50 PHE N N 118.8407 0.03 1 233 323 51 SER H H 8.0268 0.001 1 234 323 51 SER C C 173.8509 0.16 1 235 323 51 SER CA C 57.8473 0.16 1 236 323 51 SER CB C 63.9308 0.16 1 237 323 51 SER N N 117.4315 0.03 1 238 324 52 PHE H H 8.1734 0.001 1 239 324 52 PHE C C 176.2016 0.16 1 240 324 52 PHE CA C 58.2019 0.16 1 241 324 52 PHE CB C 39.4293 0.16 1 242 324 52 PHE N N 122.4070 0.03 1 243 325 53 GLY H H 8.2927 0.001 1 244 325 53 GLY C C 173.6641 0.16 1 245 325 53 GLY CA C 45.1954 0.16 1 246 325 53 GLY N N 110.6128 0.03 1 247 326 54 ALA H H 8.0674 0.001 1 248 326 54 ALA C C 177.8154 0.16 1 249 326 54 ALA CA C 52.4699 0.16 1 250 326 54 ALA CB C 19.3961 0.16 1 251 326 54 ALA N N 123.9346 0.03 1 252 327 55 LYS H H 8.3414 0.001 1 253 327 55 LYS C C 176.6785 0.16 1 254 327 55 LYS CA C 56.2343 0.16 1 255 327 55 LYS CB C 33.0658 0.16 1 256 327 55 LYS N N 120.6942 0.03 1 257 328 56 SER H H 8.3558 0.001 1 258 328 56 SER C C 174.4370 0.16 1 259 328 56 SER CA C 58.3509 0.16 1 260 328 56 SER CB C 63.9169 0.16 1 261 328 56 SER N N 117.0562 0.03 1 262 329 57 ASN H H 8.5073 0.001 1 263 329 57 ASN C C 175.3101 0.16 1 264 329 57 ASN CA C 53.5901 0.16 1 265 329 57 ASN CB C 38.8277 0.16 1 266 329 57 ASN N N 120.7412 0.03 1 267 330 58 GLU H H 8.3315 0.001 1 268 330 58 GLU C C 176.1265 0.16 1 269 330 58 GLU CA C 56.9476 0.16 1 270 330 58 GLU CB C 30.2446 0.16 1 271 330 58 GLU N N 120.7665 0.03 1 272 331 59 ASP H H 8.2970 0.001 1 273 331 59 ASP C C 176.1948 0.16 1 274 331 59 ASP CA C 54.4332 0.16 1 275 331 59 ASP CB C 41.0604 0.16 1 276 331 59 ASP N N 121.3916 0.03 1 277 332 60 LYS H H 8.1884 0.001 1 278 332 60 LYS C C 176.6097 0.16 1 279 332 60 LYS CA C 56.2606 0.16 1 280 332 60 LYS CB C 32.8083 0.16 1 281 332 60 LYS N N 121.6431 0.03 1 282 333 61 GLN H H 8.4254 0.001 1 283 333 61 GLN C C 175.7456 0.16 1 284 333 61 GLN CA C 55.8455 0.16 1 285 333 61 GLN CB C 29.2290 0.16 1 286 333 61 GLN N N 121.2646 0.03 1 287 334 62 ASP H H 8.3526 0.001 1 288 334 62 ASP C C 176.8790 0.16 1 289 334 62 ASP CA C 54.3384 0.16 1 290 334 62 ASP CB C 41.2519 0.16 1 291 334 62 ASP N N 121.4960 0.03 1 292 335 63 GLY H H 8.4115 0.001 1 293 335 63 GLY C C 174.6798 0.16 1 294 335 63 GLY CA C 45.6728 0.16 1 295 335 63 GLY N N 109.7327 0.03 1 296 336 64 THR H H 8.0676 0.001 1 297 336 64 THR C C 174.4269 0.16 1 298 336 64 THR CA C 62.1989 0.16 1 299 336 64 THR CB C 69.8913 0.16 1 300 336 64 THR N N 113.6058 0.03 1 301 337 65 ALA H H 8.2331 0.001 1 302 337 65 ALA C C 177.2775 0.16 1 303 337 65 ALA CA C 52.3849 0.16 1 304 337 65 ALA CB C 19.2083 0.16 1 305 337 65 ALA N N 126.5083 0.03 1 306 338 66 LYS H H 8.2396 0.001 1 307 338 66 LYS C C 174.4267 0.16 1 308 338 66 LYS CA C 54.0574 0.16 1 309 338 66 LYS CB C 32.4331 0.16 1 310 338 66 LYS N N 122.2970 0.03 1 311 339 67 PRO C C 176.5740 0.16 1 312 339 67 PRO CA C 63.1130 0.16 1 313 339 67 PRO CB C 32.0570 0.16 1 314 340 68 ALA H H 8.3530 0.001 1 315 340 68 ALA C C 177.3690 0.16 1 316 340 68 ALA CA C 52.4860 0.16 1 317 340 68 ALA CB C 19.2100 0.16 1 318 340 68 ALA N N 124.3350 0.03 1 319 341 69 PHE H H 8.0570 0.001 1 320 341 69 PHE C C 175.4770 0.16 1 321 341 69 PHE CA C 57.5290 0.16 1 322 341 69 PHE CB C 39.7390 0.16 1 323 341 69 PHE N N 118.8410 0.03 1 324 342 70 SER H H 8.0270 0.001 1 325 342 70 SER C C 173.8510 0.16 1 326 342 70 SER CA C 57.8470 0.16 1 327 342 70 SER CB C 63.9310 0.16 1 328 342 70 SER N N 117.4310 0.03 1 329 343 71 PHE H H 8.1730 0.001 1 330 343 71 PHE C C 176.2020 0.16 1 331 343 71 PHE CA C 58.2020 0.16 1 332 343 71 PHE CB C 39.4290 0.16 1 333 343 71 PHE N N 122.4070 0.03 1 334 344 72 GLY H H 8.2930 0.001 1 335 344 72 GLY C C 173.4771 0.16 1 336 344 72 GLY CA C 45.1448 0.16 1 337 344 72 GLY N N 110.6130 0.03 1 338 345 73 ALA H H 8.0051 0.001 1 339 345 73 ALA C C 177.3958 0.16 1 340 345 73 ALA CA C 52.2290 0.16 1 341 345 73 ALA CB C 19.4776 0.16 1 342 345 73 ALA N N 123.7470 0.03 1 343 346 74 LYS H H 8.2872 0.001 1 344 346 74 LYS C C 174.5234 0.16 1 345 346 74 LYS CA C 54.1776 0.16 1 346 346 74 LYS CB C 32.5041 0.16 1 347 346 74 LYS N N 122.2055 0.03 1 348 349 77 GLU C C 176.4604 0.16 1 349 349 77 GLU CA C 56.4571 0.16 1 350 349 77 GLU CB C 30.3950 0.16 1 351 350 78 LYS H H 8.3264 0.001 1 352 350 78 LYS C C 176.1004 0.16 1 353 350 78 LYS CA C 56.2952 0.16 1 354 350 78 LYS CB C 33.0274 0.16 1 355 350 78 LYS N N 122.3294 0.03 1 356 351 79 ASN H H 8.4745 0.001 1 357 351 79 ASN C C 174.9249 0.16 1 358 351 79 ASN CA C 53.1921 0.16 1 359 351 79 ASN CB C 38.9554 0.16 1 360 351 79 ASN N N 120.0141 0.03 1 361 352 80 ASN H H 8.4629 0.001 1 362 352 80 ASN C C 175.0206 0.16 1 363 352 80 ASN CA C 53.3401 0.16 1 364 352 80 ASN CB C 38.8086 0.16 1 365 352 80 ASN N N 119.8185 0.03 1 366 353 81 ASN H H 8.4598 0.001 1 367 353 81 ASN C C 175.3232 0.16 1 368 353 81 ASN CA C 53.5753 0.16 1 369 353 81 ASN CB C 38.8033 0.16 1 370 353 81 ASN N N 119.0330 0.03 1 371 354 82 GLU H H 8.3553 0.001 1 372 354 82 GLU C C 176.8286 0.16 1 373 354 82 GLU CA C 57.0067 0.16 1 374 354 82 GLU CB C 30.1980 0.16 1 375 354 82 GLU N N 120.9994 0.03 1 376 355 83 THR H H 8.1582 0.001 1 377 355 83 THR C C 174.6068 0.16 1 378 355 83 THR CA C 62.0165 0.16 1 379 355 83 THR CB C 69.7650 0.16 1 380 355 83 THR N N 114.4462 0.03 1 381 356 84 SER H H 8.2260 0.001 1 382 356 84 SER C C 173.9509 0.16 1 383 356 84 SER CA C 58.3278 0.16 1 384 356 84 SER CB C 63.8102 0.16 1 385 356 84 SER N N 118.2690 0.03 1 386 357 85 LYS H H 8.2232 0.001 1 387 357 85 LYS C C 174.3122 0.16 1 388 357 85 LYS CA C 54.2288 0.16 1 389 357 85 LYS CB C 32.5357 0.16 1 390 357 85 LYS N N 124.2632 0.03 1 391 358 86 PRO C C 176.5740 0.16 1 392 358 86 PRO CA C 63.1130 0.16 1 393 358 86 PRO CB C 32.0570 0.16 1 394 359 87 ALA H H 8.3530 0.001 1 395 359 87 ALA C C 177.3690 0.16 1 396 359 87 ALA CA C 52.4860 0.16 1 397 359 87 ALA CB C 19.2100 0.16 1 398 359 87 ALA N N 124.3350 0.03 1 399 360 88 PHE H H 8.0570 0.001 1 400 360 88 PHE C C 175.4770 0.16 1 401 360 88 PHE CA C 57.5290 0.16 1 402 360 88 PHE CB C 39.7390 0.16 1 403 360 88 PHE N N 118.8410 0.03 1 404 361 89 SER H H 8.0270 0.001 1 405 361 89 SER C C 173.8510 0.16 1 406 361 89 SER CA C 57.8470 0.16 1 407 361 89 SER CB C 63.9310 0.16 1 408 361 89 SER N N 117.4310 0.03 1 409 362 90 PHE H H 8.1730 0.001 1 410 362 90 PHE C C 176.2020 0.16 1 411 362 90 PHE CA C 58.2020 0.16 1 412 362 90 PHE CB C 39.4290 0.16 1 413 362 90 PHE N N 122.4070 0.03 1 414 363 91 GLY H H 8.2930 0.001 1 415 363 91 GLY C C 173.6640 0.16 1 416 363 91 GLY CA C 45.1950 0.16 1 417 363 91 GLY N N 110.6130 0.03 1 418 364 92 ALA H H 8.0670 0.001 1 419 364 92 ALA C C 177.8130 0.16 1 420 364 92 ALA CA C 52.4670 0.16 1 421 364 92 ALA CB C 19.4390 0.16 1 422 364 92 ALA N N 123.9390 0.03 1 423 365 93 LYS H H 8.3530 0.001 1 424 365 93 LYS C C 176.8000 0.16 1 425 365 93 LYS CA C 56.2540 0.16 1 426 365 93 LYS CB C 32.9490 0.16 1 427 365 93 LYS N N 120.9180 0.03 1 428 366 94 SER H H 8.3290 0.001 1 429 366 94 SER C C 174.3123 0.16 1 430 366 94 SER CA C 58.4783 0.16 1 431 366 94 SER CB C 63.8438 0.16 1 432 366 94 SER N N 117.1680 0.03 1 433 367 95 ASP H H 8.3819 0.001 1 434 367 95 ASP C C 176.1415 0.16 1 435 367 95 ASP CA C 54.4184 0.16 1 436 367 95 ASP CB C 41.0907 0.16 1 437 367 95 ASP N N 122.4319 0.03 1 438 368 96 GLU H H 8.2333 0.001 1 439 368 96 GLU C C 176.4259 0.16 1 440 368 96 GLU CA C 56.8591 0.16 1 441 368 96 GLU CB C 30.3605 0.16 1 442 368 96 GLU N N 121.2523 0.03 1 443 369 97 LYS H H 8.3300 0.001 1 444 369 97 LYS C C 176.5586 0.16 1 445 369 97 LYS CA C 56.2342 0.16 1 446 369 97 LYS CB C 32.6636 0.16 1 447 369 97 LYS N N 122.5330 0.03 1 448 370 98 LYS H H 8.3693 0.001 1 449 370 98 LYS C C 176.3332 0.16 1 450 370 98 LYS CA C 56.2128 0.16 1 451 370 98 LYS CB C 33.0555 0.16 1 452 370 98 LYS N N 123.0951 0.03 1 453 371 99 ASP H H 8.3682 0.001 1 454 371 99 ASP C C 176.7649 0.16 1 455 371 99 ASP CA C 54.5153 0.16 1 456 371 99 ASP CB C 41.2158 0.16 1 457 371 99 ASP N N 121.4712 0.03 1 458 372 100 GLY H H 8.3122 0.001 1 459 372 100 GLY C C 174.0810 0.16 1 460 372 100 GLY CA C 45.5415 0.16 1 461 372 100 GLY N N 109.3497 0.03 1 462 373 101 ASP H H 8.2162 0.001 1 463 373 101 ASP C C 176.3710 0.16 1 464 373 101 ASP CA C 54.4919 0.16 1 465 373 101 ASP CB C 41.2786 0.16 1 466 373 101 ASP N N 120.7686 0.03 1 467 374 102 ALA H H 8.2736 0.001 1 468 374 102 ALA C C 177.8440 0.16 1 469 374 102 ALA CA C 52.8220 0.16 1 470 374 102 ALA CB C 19.0182 0.16 1 471 374 102 ALA N N 124.7398 0.03 1 472 375 103 SER H H 8.2496 0.001 1 473 375 103 SER C C 174.1354 0.16 1 474 375 103 SER CA C 58.6510 0.16 1 475 375 103 SER CB C 63.8110 0.16 1 476 375 103 SER N N 114.7241 0.03 1 477 376 104 LYS H H 8.0346 0.001 1 478 376 104 LYS C C 177.6368 0.16 1 479 376 104 LYS CA C 54.1841 0.16 1 480 376 104 LYS CB C 32.5392 0.16 1 481 376 104 LYS N N 123.9372 0.03 1 482 377 105 PRO C C 176.5740 0.16 1 483 377 105 PRO CA C 63.1130 0.16 1 484 377 105 PRO CB C 32.0570 0.16 1 485 378 106 ALA H H 8.3530 0.001 1 486 378 106 ALA C C 177.3690 0.16 1 487 378 106 ALA CA C 52.4860 0.16 1 488 378 106 ALA CB C 19.2100 0.16 1 489 378 106 ALA N N 124.3350 0.03 1 490 379 107 PHE H H 8.0570 0.001 1 491 379 107 PHE C C 175.4770 0.16 1 492 379 107 PHE CA C 57.5290 0.16 1 493 379 107 PHE CB C 39.7390 0.16 1 494 379 107 PHE N N 118.8410 0.03 1 495 380 108 SER H H 8.0270 0.001 1 496 380 108 SER C C 173.8510 0.16 1 497 380 108 SER CA C 57.8470 0.16 1 498 380 108 SER CB C 63.9310 0.16 1 499 380 108 SER N N 117.4310 0.03 1 500 381 109 PHE H H 8.1730 0.001 1 501 381 109 PHE C C 176.2020 0.16 1 502 381 109 PHE CA C 58.2020 0.16 1 503 381 109 PHE CB C 39.4290 0.16 1 504 381 109 PHE N N 122.4070 0.03 1 505 382 110 GLY H H 8.2930 0.001 1 506 382 110 GLY C C 173.4771 0.16 1 507 382 110 GLY CA C 45.1448 0.16 1 508 382 110 GLY N N 110.6130 0.03 1 509 383 111 ALA H H 8.0051 0.001 1 510 383 111 ALA C C 177.3958 0.16 1 511 383 111 ALA CA C 52.2290 0.16 1 512 383 111 ALA CB C 19.4776 0.16 1 513 383 111 ALA N N 123.7470 0.03 1 514 384 112 LYS H H 8.2872 0.001 1 515 384 112 LYS C C 174.5234 0.16 1 516 384 112 LYS CA C 54.1776 0.16 1 517 384 112 LYS CB C 32.5041 0.16 1 518 384 112 LYS N N 122.2055 0.03 1 519 385 113 PRO C C 176.6607 0.16 1 520 385 113 PRO CA C 63.4212 0.16 1 521 385 113 PRO CB C 32.0336 0.16 1 522 386 114 ASP H H 8.3903 0.001 1 523 386 114 ASP C C 176.4802 0.16 1 524 386 114 ASP CA C 54.4116 0.16 1 525 386 114 ASP CB C 41.1672 0.16 1 526 386 114 ASP N N 120.0272 0.03 1 527 387 115 GLU H H 8.3129 0.001 1 528 387 115 GLU C C 176.4577 0.16 1 529 387 115 GLU CA C 57.1569 0.16 1 530 387 115 GLU CB C 30.1224 0.16 1 531 387 115 GLU N N 121.1570 0.03 1 532 388 116 ASN H H 8.4158 0.001 1 533 388 116 ASN C C 175.3708 0.16 1 534 388 116 ASN CA C 53.4640 0.16 1 535 388 116 ASN CB C 38.6825 0.16 1 536 388 116 ASN N N 119.2506 0.03 1 537 389 117 LYS H H 8.1620 0.001 1 538 389 117 LYS N N 121.8990 0.03 1 539 390 118 ALA C C 177.9160 0.16 1 540 390 118 ALA CA C 52.7542 0.16 1 541 390 118 ALA CB C 19.0856 0.16 1 542 391 119 SER H H 8.1909 0.001 1 543 391 119 SER C C 174.5797 0.16 1 544 391 119 SER CA C 58.3526 0.16 1 545 391 119 SER CB C 63.8605 0.16 1 546 391 119 SER N N 114.9101 0.03 1 547 392 120 ALA H H 8.3165 0.001 1 548 392 120 ALA C C 177.9851 0.16 1 549 392 120 ALA CA C 52.8750 0.16 1 550 392 120 ALA CB C 19.2824 0.16 1 551 392 120 ALA N N 125.9717 0.03 1 552 393 121 THR H H 8.0534 0.001 1 553 393 121 THR C C 174.5573 0.16 1 554 393 121 THR CA C 61.7461 0.16 1 555 393 121 THR CB C 69.7605 0.16 1 556 393 121 THR N N 112.2414 0.03 1 557 394 122 SER H H 8.1670 0.001 1 558 394 122 SER C C 173.9173 0.16 1 559 394 122 SER CA C 58.2754 0.16 1 560 394 122 SER CB C 63.9183 0.16 1 561 394 122 SER N N 118.3499 0.03 1 562 395 123 LYS H H 8.2767 0.001 1 563 395 123 LYS C C 174.3090 0.16 1 564 395 123 LYS CA C 54.3230 0.16 1 565 395 123 LYS CB C 32.5059 0.16 1 566 395 123 LYS N N 124.2822 0.03 1 567 397 125 ALA C C 177.6757 0.16 1 568 397 125 ALA CA C 52.3918 0.16 1 569 397 125 ALA CB C 19.1002 0.16 1 570 . 126 LEU H H 8.1303 0.001 1 571 . 126 LEU C C 177.2479 0.16 1 572 . 126 LEU CA C 55.1350 0.16 1 573 . 126 LEU CB C 42.4096 0.16 1 574 . 126 LEU N N 121.3218 0.03 1 575 . 127 GLU H H 8.2880 0.001 1 576 . 127 GLU C C 176.0844 0.16 1 577 . 127 GLU CA C 56.4863 0.16 1 578 . 127 GLU CB C 30.3822 0.16 1 579 . 127 GLU N N 121.3909 0.03 1 580 . 128 HIS H H 8.2621 0.001 1 581 . 128 HIS C C 173.9364 0.16 1 582 . 128 HIS CA C 55.9865 0.16 1 583 . 128 HIS CB C 30.2465 0.16 1 584 . 128 HIS N N 120.1073 0.03 1 585 . 129 HIS H H 8.0650 0.001 1 586 . 129 HIS CA C 57.3347 0.16 1 587 . 129 HIS N N 125.4488 0.03 1 stop_ save_