data_11601 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; pET22-hESRP1-RRM3 ; _BMRB_accession_number 11601 _BMRB_flat_file_name bmr11601.str _Entry_type original _Submission_date 2015-10-23 _Accession_date 2015-11-19 _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 Yang Yinshan . . 2 Allemand Frederic . . 3 Guichou Jean-Francois . . 4 Labesse Gilles . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 205 "13C chemical shifts" 289 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-01-29 original BMRB . stop_ _Original_release_date 2016-01-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure of hESRP1-RRM3 ; _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 Yang Yinshan . . 2 Allemand Frederic . . 3 Guichou Jean-Francois . . 4 Labesse Gilles . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hESRP1-RRM3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hESRP1-RRM3 $hESRP1-RRM3 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_hESRP1-RRM3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hESRP1-RRM3 _Molecular_mass 11834.749 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; MPPTNVRDCIRLRGLPYAAT IEDILDFLGEFATDIRTHGV HMVLNHQGRPSGDAFIQMKS ADRAFMAAQKCHKKNMKDRY VEVFQCSAEEMNFVLMGGTL NRLE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . MET 2 . PRO 3 . PRO 4 441 THR 5 442 ASN 6 443 VAL 7 444 ARG 8 445 ASP 9 446 CYS 10 447 ILE 11 448 ARG 12 449 LEU 13 450 ARG 14 451 GLY 15 452 LEU 16 453 PRO 17 454 TYR 18 455 ALA 19 456 ALA 20 457 THR 21 458 ILE 22 459 GLU 23 460 ASP 24 461 ILE 25 462 LEU 26 463 ASP 27 464 PHE 28 465 LEU 29 466 GLY 30 467 GLU 31 468 PHE 32 469 ALA 33 470 THR 34 471 ASP 35 472 ILE 36 473 ARG 37 474 THR 38 475 HIS 39 476 GLY 40 477 VAL 41 478 HIS 42 479 MET 43 480 VAL 44 481 LEU 45 482 ASN 46 483 HIS 47 484 GLN 48 485 GLY 49 486 ARG 50 487 PRO 51 488 SER 52 489 GLY 53 490 ASP 54 491 ALA 55 492 PHE 56 493 ILE 57 494 GLN 58 495 MET 59 496 LYS 60 497 SER 61 498 ALA 62 499 ASP 63 500 ARG 64 501 ALA 65 502 PHE 66 503 MET 67 504 ALA 68 505 ALA 69 506 GLN 70 507 LYS 71 508 CYS 72 509 HIS 73 510 LYS 74 511 LYS 75 512 ASN 76 513 MET 77 514 LYS 78 515 ASP 79 516 ARG 80 517 TYR 81 518 VAL 82 519 GLU 83 520 VAL 84 521 PHE 85 522 GLN 86 523 CYS 87 524 SER 88 525 ALA 89 526 GLU 90 527 GLU 91 528 MET 92 529 ASN 93 530 PHE 94 531 VAL 95 532 LEU 96 533 MET 97 534 GLY 98 535 GLY 99 536 THR 100 537 LEU 101 538 ASN 102 539 ARG 103 540 LEU 104 541 GLU 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 $hESRP1-RRM3 'E. coli' 562 Bacteria . Escherichia coli 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 $hESRP1-RRM3 'recombinant technology' . Escherichia coli . pET22-hESRP1-RRM3 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 $hESRP1-RRM3 0.6 mM '[U-99% 13C; U-99% 15N]' D2O 10 % [U-2H] H2O 90 % 'natural abundance' Na2HPO4/KH2PO4 20 mM 'natural abundance' NaCl 150 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 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 DRX _Field_strength 700 _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_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _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_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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' 0.15 . M pH 5.4 . pH pressure 1 . atm temperature 305 . 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 '2D 1H-15N HSQC' '3D CBCA(CO)NH' 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 hESRP1-RRM3 _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 1 441 4 THR HA H 4.387 0.01 1 2 441 4 THR C C 173.85 0.01 1 3 441 4 THR CA C 62.68 0.01 1 4 441 4 THR CB C 69.73 0.01 1 5 442 5 ASN H H 8.628 0.01 1 6 442 5 ASN HA H 4.737 0.01 1 7 442 5 ASN C C 174.76 0.01 1 8 442 5 ASN CA C 53.31 0.01 1 9 442 5 ASN CB C 38.69 0.01 1 10 442 5 ASN N N 120.78 0.01 1 11 443 6 VAL H H 8.188 0.01 1 12 443 6 VAL HA H 4.036 0.01 1 13 443 6 VAL C C 176.56 0.01 1 14 443 6 VAL CA C 62.49 0.01 1 15 443 6 VAL CB C 32.64 0.01 1 16 443 6 VAL N N 120.80 0.01 1 17 444 7 ARG H H 8.795 0.01 1 18 444 7 ARG HA H 4.547 0.01 1 19 444 7 ARG C C 174.93 0.01 1 20 444 7 ARG CA C 55.66 0.01 1 21 444 7 ARG CB C 28.64 0.01 1 22 444 7 ARG N N 128.43 0.01 1 23 445 8 ASP H H 8.179 0.01 1 24 445 8 ASP HA H 4.482 0.01 1 25 445 8 ASP C C 174.05 0.01 1 26 445 8 ASP CA C 52.98 0.01 1 27 445 8 ASP CB C 39.75 0.01 1 28 445 8 ASP N N 118.41 0.01 1 29 446 9 CYS H H 8.289 0.01 1 30 446 9 CYS HA H 5.661 0.01 1 31 446 9 CYS C C 174.00 0.01 1 32 446 9 CYS CA C 57.17 0.01 1 33 446 9 CYS CB C 32.05 0.01 1 34 446 9 CYS N N 114.76 0.01 1 35 447 10 ILE H H 9.101 0.01 1 36 447 10 ILE HA H 5.380 0.01 1 37 447 10 ILE C C 173.82 0.01 1 38 447 10 ILE CA C 59.46 0.01 1 39 447 10 ILE CB C 41.51 0.01 1 40 447 10 ILE N N 113.13 0.01 1 41 448 11 ARG H H 9.408 0.01 1 42 448 11 ARG HA H 4.730 0.01 1 43 448 11 ARG C C 174.59 0.01 1 44 448 11 ARG CA C 53.77 0.01 1 45 448 11 ARG CB C 33.55 0.01 1 46 448 11 ARG N N 124.31 0.01 1 47 449 12 LEU H H 9.100 0.01 1 48 449 12 LEU HA H 5.384 0.01 1 49 449 12 LEU C C 175.97 0.01 1 50 449 12 LEU CA C 53.67 0.01 1 51 449 12 LEU CB C 43.05 0.01 1 52 449 12 LEU N N 126.88 0.01 1 53 450 13 ARG H H 8.989 0.01 1 54 450 13 ARG HA H 5.109 0.01 1 55 450 13 ARG C C 175.32 0.01 1 56 450 13 ARG CA C 55.16 0.01 1 57 450 13 ARG CB C 33.98 0.01 1 58 450 13 ARG N N 120.28 0.01 1 59 451 14 GLY H H 8.112 0.01 1 60 451 14 GLY HA2 H 3.706 0.01 2 61 451 14 GLY HA3 H 4.374 0.01 2 62 451 14 GLY C C 175.16 0.01 1 63 451 14 GLY CA C 45.19 0.01 1 64 451 14 GLY N N 112.56 0.01 1 65 452 15 LEU H H 8.715 0.01 1 66 452 15 LEU HA H 3.943 0.01 1 67 452 15 LEU CA C 53.60 0.01 1 68 452 15 LEU N N 119.06 0.01 1 69 453 16 PRO HA H 4.306 0.01 1 70 453 16 PRO C C 177.39 0.01 1 71 453 16 PRO CA C 62.39 0.01 1 72 453 16 PRO CB C 31.61 0.01 1 73 454 17 TYR H H 8.264 0.01 1 74 454 17 TYR HA H 4.153 0.01 1 75 454 17 TYR C C 176.81 0.01 1 76 454 17 TYR CA C 60.11 0.01 1 77 454 17 TYR CB C 37.70 0.01 1 78 454 17 TYR N N 123.76 0.01 1 79 455 18 ALA H H 8.092 0.01 1 80 455 18 ALA HA H 4.169 0.01 1 81 455 18 ALA C C 177.12 0.01 1 82 455 18 ALA CA C 51.72 0.01 1 83 455 18 ALA CB C 18.05 0.01 1 84 455 18 ALA N N 119.70 0.01 1 85 456 19 ALA H H 7.311 0.01 1 86 456 19 ALA HA H 4.369 0.01 1 87 456 19 ALA C C 177.58 0.01 1 88 456 19 ALA CA C 53.08 0.01 1 89 456 19 ALA CB C 19.14 0.01 1 90 456 19 ALA N N 120.81 0.01 1 91 457 20 THR H H 8.932 0.01 1 92 457 20 THR HA H 4.679 0.01 1 93 457 20 THR C C 176.06 0.01 1 94 457 20 THR CA C 59.34 0.01 1 95 457 20 THR CB C 72.91 0.01 1 96 457 20 THR N N 113.21 0.01 1 97 458 21 ILE H H 8.672 0.01 1 98 458 21 ILE HA H 3.677 0.01 1 99 458 21 ILE C C 177.37 0.01 1 100 458 21 ILE CA C 64.91 0.01 1 101 458 21 ILE CB C 37.10 0.01 1 102 458 21 ILE N N 119.80 0.01 1 103 459 22 GLU H H 8.362 0.01 1 104 459 22 GLU HA H 3.848 0.01 1 105 459 22 GLU C C 179.06 0.01 1 106 459 22 GLU CA C 61.20 0.01 1 107 459 22 GLU CB C 28.41 0.01 1 108 459 22 GLU N N 119.45 0.01 1 109 460 23 ASP H H 7.742 0.01 1 110 460 23 ASP HA H 4.365 0.01 1 111 460 23 ASP C C 179.69 0.01 1 112 460 23 ASP CA C 57.76 0.01 1 113 460 23 ASP CB C 41.13 0.01 1 114 460 23 ASP N N 119.39 0.01 1 115 461 24 ILE H H 7.826 0.01 1 116 461 24 ILE HA H 3.406 0.01 1 117 461 24 ILE C C 177.00 0.01 1 118 461 24 ILE CA C 65.93 0.01 1 119 461 24 ILE CB C 37.37 0.01 1 120 461 24 ILE N N 122.13 0.01 1 121 462 25 LEU H H 8.542 0.01 1 122 462 25 LEU HA H 3.938 0.01 1 123 462 25 LEU C C 180.21 0.01 1 124 462 25 LEU CA C 58.84 0.01 1 125 462 25 LEU CB C 40.46 0.01 1 126 462 25 LEU N N 120.06 0.01 1 127 463 26 ASP H H 8.081 0.01 1 128 463 26 ASP HA H 4.360 0.01 1 129 463 26 ASP C C 178.87 0.01 1 130 463 26 ASP CA C 57.56 0.01 1 131 463 26 ASP CB C 41.14 0.01 1 132 463 26 ASP N N 119.30 0.01 1 133 464 27 PHE H H 8.001 0.01 1 134 464 27 PHE HA H 4.241 0.01 1 135 464 27 PHE C C 176.37 0.01 1 136 464 27 PHE CA C 60.90 0.01 1 137 464 27 PHE CB C 40.12 0.01 1 138 464 27 PHE N N 122.22 0.01 1 139 465 28 LEU H H 8.049 0.01 1 140 465 28 LEU HA H 4.194 0.01 1 141 465 28 LEU C C 179.09 0.01 1 142 465 28 LEU CA C 55.83 0.01 1 143 465 28 LEU CB C 42.86 0.01 1 144 465 28 LEU N N 117.52 0.01 1 145 466 29 GLY H H 7.714 0.01 1 146 466 29 GLY HA2 H 3.780 0.01 2 147 466 29 GLY HA3 H 3.780 0.01 2 148 466 29 GLY C C 177.20 0.01 1 149 466 29 GLY CA C 47.39 0.01 1 150 466 29 GLY N N 108.16 0.01 1 151 467 30 GLU H H 9.565 0.01 1 152 467 30 GLU HA H 4.084 0.01 1 153 467 30 GLU C C 176.56 0.01 1 154 467 30 GLU CA C 58.29 0.01 1 155 467 30 GLU CB C 28.55 0.01 1 156 467 30 GLU N N 128.85 0.01 1 157 468 31 PHE H H 7.811 0.01 1 158 468 31 PHE HA H 4.718 0.01 1 159 468 31 PHE C C 176.90 0.01 1 160 468 31 PHE CA C 58.84 0.01 1 161 468 31 PHE CB C 38.22 0.01 1 162 468 31 PHE N N 117.06 0.01 1 163 469 32 ALA H H 7.965 0.01 1 164 469 32 ALA HA H 3.980 0.01 1 165 469 32 ALA C C 179.46 0.01 1 166 469 32 ALA CA C 55.16 0.01 1 167 469 32 ALA CB C 18.50 0.01 1 168 469 32 ALA N N 122.52 0.01 1 169 470 33 THR H H 7.347 0.01 1 170 470 33 THR HA H 4.194 0.01 1 171 470 33 THR C C 174.60 0.01 1 172 470 33 THR CA C 62.97 0.01 1 173 470 33 THR CB C 68.69 0.01 1 174 470 33 THR N N 106.44 0.01 1 175 471 34 ASP H H 7.680 0.01 1 176 471 34 ASP HA H 4.865 0.01 1 177 471 34 ASP C C 174.63 0.01 1 178 471 34 ASP CA C 54.88 0.01 1 179 471 34 ASP CB C 43.08 0.01 1 180 471 34 ASP N N 119.59 0.01 1 181 472 35 ILE H H 6.951 0.01 1 182 472 35 ILE HA H 4.287 0.01 1 183 472 35 ILE C C 177.01 0.01 1 184 472 35 ILE CA C 62.36 0.01 1 185 472 35 ILE CB C 39.39 0.01 1 186 472 35 ILE N N 119.72 0.01 1 187 473 36 ARG H H 8.583 0.01 1 188 473 36 ARG HA H 4.194 0.01 1 189 473 36 ARG C C 176.27 0.01 1 190 473 36 ARG CA C 56.78 0.01 1 191 473 36 ARG CB C 31.22 0.01 1 192 473 36 ARG N N 126.02 0.01 1 193 474 37 THR H H 8.330 0.01 1 194 474 37 THR HA H 3.876 0.01 1 195 474 37 THR C C 175.43 0.01 1 196 474 37 THR CA C 64.58 0.01 1 197 474 37 THR CB C 68.65 0.01 1 198 474 37 THR N N 118.79 0.01 1 199 475 38 HIS H H 9.191 0.01 1 200 475 38 HIS HA H 4.461 0.01 1 201 475 38 HIS C C 176.10 0.01 1 202 475 38 HIS CA C 56.61 0.01 1 203 475 38 HIS CB C 26.63 0.01 1 204 475 38 HIS N N 120.89 0.01 1 205 476 39 GLY H H 7.935 0.01 1 206 476 39 GLY HA2 H 3.730 0.01 2 207 476 39 GLY HA3 H 4.344 0.01 2 208 476 39 GLY C C 173.52 0.01 1 209 476 39 GLY CA C 46.48 0.01 1 210 476 39 GLY N N 103.72 0.01 1 211 477 40 VAL H H 7.804 0.01 1 212 477 40 VAL HA H 4.355 0.01 1 213 477 40 VAL C C 175.25 0.01 1 214 477 40 VAL CA C 62.60 0.01 1 215 477 40 VAL CB C 31.78 0.01 1 216 477 40 VAL N N 119.10 0.01 1 217 478 41 HIS H H 9.296 0.01 1 218 478 41 HIS HA H 5.005 0.01 1 219 478 41 HIS C C 174.20 0.01 1 220 478 41 HIS CA C 53.57 0.01 1 221 478 41 HIS CB C 30.52 0.01 1 222 478 41 HIS N N 125.43 0.01 1 223 479 42 MET H H 9.073 0.01 1 224 479 42 MET HA H 4.534 0.01 1 225 479 42 MET C C 175.77 0.01 1 226 479 42 MET CA C 55.57 0.01 1 227 479 42 MET CB C 32.09 0.01 1 228 479 42 MET N N 124.71 0.01 1 229 480 43 VAL H H 7.848 0.01 1 230 480 43 VAL HA H 4.140 0.01 1 231 480 43 VAL C C 175.95 0.01 1 232 480 43 VAL CA C 63.11 0.01 1 233 480 43 VAL CB C 31.50 0.01 1 234 480 43 VAL N N 123.63 0.01 1 235 481 44 LEU H H 8.876 0.01 1 236 481 44 LEU HA H 4.905 0.01 1 237 481 44 LEU C C 177.31 0.01 1 238 481 44 LEU CA C 53.42 0.01 1 239 481 44 LEU CB C 43.32 0.01 1 240 481 44 LEU N N 130.63 0.01 1 241 482 45 ASN H H 9.012 0.01 1 242 482 45 ASN HA H 4.788 0.01 1 243 482 45 ASN CA C 51.07 0.01 1 244 482 45 ASN N N 119.22 0.01 1 245 483 46 HIS HA H 4.480 0.01 1 246 483 46 HIS C C 175.70 0.01 1 247 483 46 HIS CA C 58.31 0.01 1 248 483 46 HIS CB C 28.71 0.01 1 249 484 47 GLN H H 7.729 0.01 1 250 484 47 GLN HA H 4.398 0.01 1 251 484 47 GLN C C 176.08 0.01 1 252 484 47 GLN CA C 55.86 0.01 1 253 484 47 GLN CB C 28.82 0.01 1 254 484 47 GLN N N 116.70 0.01 1 255 485 48 GLY H H 8.209 0.01 1 256 485 48 GLY HA2 H 3.669 0.01 2 257 485 48 GLY HA3 H 4.167 0.01 2 258 485 48 GLY C C 173.60 0.01 1 259 485 48 GLY CA C 46.01 0.01 1 260 485 48 GLY N N 107.61 0.01 1 261 486 49 ARG H H 7.698 0.01 1 262 486 49 ARG HA H 4.805 0.01 1 263 486 49 ARG CA C 52.86 0.01 1 264 486 49 ARG N N 119.76 0.01 1 265 487 50 PRO HA H 4.495 0.01 1 266 487 50 PRO C C 176.94 0.01 1 267 487 50 PRO CA C 64.24 0.01 1 268 487 50 PRO CB C 32.48 0.01 1 269 488 51 SER H H 8.465 0.01 1 270 488 51 SER HA H 4.502 0.01 1 271 488 51 SER C C 175.94 0.01 1 272 488 51 SER CA C 59.30 0.01 1 273 488 51 SER CB C 66.05 0.01 1 274 488 51 SER N N 117.14 0.01 1 275 489 52 GLY H H 8.857 0.01 1 276 489 52 GLY HA2 H 3.771 0.01 2 277 489 52 GLY HA3 H 4.590 0.01 2 278 489 52 GLY C C 172.27 0.01 1 279 489 52 GLY CA C 45.71 0.01 1 280 489 52 GLY N N 112.60 0.01 1 281 490 53 ASP H H 7.800 0.01 1 282 490 53 ASP HA H 5.928 0.01 1 283 490 53 ASP C C 176.90 0.01 1 284 490 53 ASP CA C 52.12 0.01 1 285 490 53 ASP CB C 43.60 0.01 1 286 490 53 ASP N N 118.69 0.01 1 287 491 54 ALA H H 8.707 0.01 1 288 491 54 ALA HA H 5.019 0.01 1 289 491 54 ALA C C 174.75 0.01 1 290 491 54 ALA CA C 51.76 0.01 1 291 491 54 ALA CB C 23.46 0.01 1 292 491 54 ALA N N 120.32 0.01 1 293 492 55 PHE H H 9.152 0.01 1 294 492 55 PHE HA H 5.664 0.01 1 295 492 55 PHE C C 174.69 0.01 1 296 492 55 PHE CA C 57.00 0.01 1 297 492 55 PHE CB C 45.03 0.01 1 298 492 55 PHE N N 117.31 0.01 1 299 493 56 ILE H H 9.470 0.01 1 300 493 56 ILE HA H 5.274 0.01 1 301 493 56 ILE C C 175.20 0.01 1 302 493 56 ILE CA C 59.39 0.01 1 303 493 56 ILE CB C 40.40 0.01 1 304 493 56 ILE N N 121.30 0.01 1 305 494 57 GLN H H 9.185 0.01 1 306 494 57 GLN HA H 5.017 0.01 1 307 494 57 GLN C C 174.89 0.01 1 308 494 57 GLN CA C 55.63 0.01 1 309 494 57 GLN CB C 30.23 0.01 1 310 494 57 GLN N N 127.75 0.01 1 311 495 58 MET H H 9.038 0.01 1 312 495 58 MET HA H 5.314 0.01 1 313 495 58 MET C C 178.00 0.01 1 314 495 58 MET CA C 53.41 0.01 1 315 495 58 MET CB C 33.26 0.01 1 316 495 58 MET N N 123.73 0.01 1 317 496 59 LYS H H 8.678 0.01 1 318 496 59 LYS HA H 3.950 0.01 1 319 496 59 LYS C C 175.99 0.01 1 320 496 59 LYS CA C 59.30 0.01 1 321 496 59 LYS CB C 33.77 0.01 1 322 496 59 LYS N N 116.07 0.01 1 323 497 60 SER H H 7.298 0.01 1 324 497 60 SER HA H 4.847 0.01 1 325 497 60 SER C C 174.47 0.01 1 326 497 60 SER CA C 56.71 0.01 1 327 497 60 SER CB C 65.88 0.01 1 328 497 60 SER N N 106.55 0.01 1 329 498 61 ALA H H 9.426 0.01 1 330 498 61 ALA HA H 4.369 0.01 1 331 498 61 ALA C C 178.95 0.01 1 332 498 61 ALA CA C 54.97 0.01 1 333 498 61 ALA CB C 18.68 0.01 1 334 498 61 ALA N N 125.70 0.01 1 335 499 62 ASP H H 8.464 0.01 1 336 499 62 ASP HA H 4.518 0.01 1 337 499 62 ASP C C 178.89 0.01 1 338 499 62 ASP CA C 57.25 0.01 1 339 499 62 ASP CB C 40.46 0.01 1 340 499 62 ASP N N 116.50 0.01 1 341 500 63 ARG H H 7.454 0.01 1 342 500 63 ARG HA H 4.243 0.01 1 343 500 63 ARG C C 177.78 0.01 1 344 500 63 ARG CA C 56.70 0.01 1 345 500 63 ARG CB C 28.68 0.01 1 346 500 63 ARG N N 116.07 0.01 1 347 501 64 ALA H H 7.553 0.01 1 348 501 64 ALA HA H 3.937 0.01 1 349 501 64 ALA C C 177.92 0.01 1 350 501 64 ALA CA C 55.90 0.01 1 351 501 64 ALA CB C 17.71 0.01 1 352 501 64 ALA N N 122.05 0.01 1 353 502 65 PHE H H 8.445 0.01 1 354 502 65 PHE HA H 3.925 0.01 1 355 502 65 PHE C C 177.89 0.01 1 356 502 65 PHE CA C 61.55 0.01 1 357 502 65 PHE CB C 38.90 0.01 1 358 502 65 PHE N N 118.21 0.01 1 359 503 66 MET H H 7.831 0.01 1 360 503 66 MET HA H 3.939 0.01 1 361 503 66 MET C C 177.68 0.01 1 362 503 66 MET CA C 57.70 0.01 1 363 503 66 MET CB C 32.39 0.01 1 364 503 66 MET N N 117.42 0.01 1 365 504 67 ALA H H 7.985 0.01 1 366 504 67 ALA HA H 2.740 0.01 1 367 504 67 ALA C C 179.30 0.01 1 368 504 67 ALA CA C 54.57 0.01 1 369 504 67 ALA CB C 17.90 0.01 1 370 504 67 ALA N N 122.28 0.01 1 371 505 68 ALA H H 7.862 0.01 1 372 505 68 ALA HA H 3.670 0.01 1 373 505 68 ALA C C 179.15 0.01 1 374 505 68 ALA CA C 55.21 0.01 1 375 505 68 ALA CB C 17.12 0.01 1 376 505 68 ALA N N 119.44 0.01 1 377 506 69 GLN H H 7.765 0.01 1 378 506 69 GLN HA H 3.800 0.01 1 379 506 69 GLN C C 178.76 0.01 1 380 506 69 GLN CA C 58.61 0.01 1 381 506 69 GLN CB C 29.12 0.01 1 382 506 69 GLN N N 115.68 0.01 1 383 507 70 LYS H H 7.895 0.01 1 384 507 70 LYS HA H 4.282 0.01 1 385 507 70 LYS C C 178.95 0.01 1 386 507 70 LYS CA C 57.80 0.01 1 387 507 70 LYS CB C 33.55 0.01 1 388 507 70 LYS N N 115.46 0.01 1 389 508 71 CYS H H 8.233 0.01 1 390 508 71 CYS HA H 4.168 0.01 1 391 508 71 CYS C C 173.52 0.01 1 392 508 71 CYS CA C 60.60 0.01 1 393 508 71 CYS CB C 28.55 0.01 1 394 508 71 CYS N N 113.91 0.01 1 395 509 72 HIS H H 7.286 0.01 1 396 509 72 HIS HA H 4.483 0.01 1 397 509 72 HIS C C 176.62 0.01 1 398 509 72 HIS CA C 59.17 0.01 1 399 509 72 HIS CB C 30.83 0.01 1 400 509 72 HIS N N 118.14 0.01 1 401 510 73 LYS H H 9.025 0.01 1 402 510 73 LYS HA H 3.279 0.01 1 403 510 73 LYS C C 174.88 0.01 1 404 510 73 LYS CA C 58.78 0.01 1 405 510 73 LYS CB C 28.75 0.01 1 406 510 73 LYS N N 122.81 0.01 1 407 511 74 LYS H H 7.925 0.01 1 408 511 74 LYS HA H 4.441 0.01 1 409 511 74 LYS C C 175.65 0.01 1 410 511 74 LYS CA C 56.35 0.01 1 411 511 74 LYS CB C 33.56 0.01 1 412 511 74 LYS N N 120.66 0.01 1 413 512 75 ASN H H 8.346 0.01 1 414 512 75 ASN HA H 4.897 0.01 1 415 512 75 ASN C C 175.19 0.01 1 416 512 75 ASN CA C 53.92 0.01 1 417 512 75 ASN CB C 40.38 0.01 1 418 512 75 ASN N N 120.40 0.01 1 419 513 76 MET H H 8.797 0.01 1 420 513 76 MET HA H 4.346 0.01 1 421 513 76 MET C C 174.54 0.01 1 422 513 76 MET CA C 56.08 0.01 1 423 513 76 MET CB C 35.99 0.01 1 424 513 76 MET N N 124.26 0.01 1 425 514 77 LYS H H 9.093 0.01 1 426 514 77 LYS HA H 3.719 0.01 1 427 514 77 LYS C C 175.10 0.01 1 428 514 77 LYS CA C 58.49 0.01 1 429 514 77 LYS CB C 29.71 0.01 1 430 514 77 LYS N N 123.36 0.01 1 431 515 78 ASP H H 8.597 0.01 1 432 515 78 ASP HA H 4.464 0.01 1 433 515 78 ASP C C 175.20 0.01 1 434 515 78 ASP CA C 54.23 0.01 1 435 515 78 ASP CB C 39.97 0.01 1 436 515 78 ASP N N 118.81 0.01 1 437 516 79 ARG H H 7.849 0.01 1 438 516 79 ARG HA H 4.566 0.01 1 439 516 79 ARG C C 174.85 0.01 1 440 516 79 ARG CA C 53.74 0.01 1 441 516 79 ARG CB C 32.23 0.01 1 442 516 79 ARG N N 118.76 0.01 1 443 517 80 TYR H H 8.346 0.01 1 444 517 80 TYR HA H 4.574 0.01 1 445 517 80 TYR C C 175.11 0.01 1 446 517 80 TYR CA C 57.84 0.01 1 447 517 80 TYR CB C 38.24 0.01 1 448 517 80 TYR N N 120.90 0.01 1 449 518 81 VAL H H 8.173 0.01 1 450 518 81 VAL HA H 4.032 0.01 1 451 518 81 VAL C C 175.84 0.01 1 452 518 81 VAL CA C 62.48 0.01 1 453 518 81 VAL CB C 33.48 0.01 1 454 518 81 VAL N N 126.59 0.01 1 455 519 82 GLU H H 8.387 0.01 1 456 519 82 GLU HA H 4.659 0.01 1 457 519 82 GLU C C 175.71 0.01 1 458 519 82 GLU CA C 55.66 0.01 1 459 519 82 GLU CB C 32.43 0.01 1 460 519 82 GLU N N 125.74 0.01 1 461 520 83 VAL H H 10.502 0.01 1 462 520 83 VAL HA H 5.043 0.01 1 463 520 83 VAL C C 173.58 0.01 1 464 520 83 VAL CA C 61.32 0.01 1 465 520 83 VAL CB C 34.72 0.01 1 466 520 83 VAL N N 124.37 0.01 1 467 521 84 PHE H H 8.785 0.01 1 468 521 84 PHE HA H 4.833 0.01 1 469 521 84 PHE C C 175.40 0.01 1 470 521 84 PHE CA C 55.19 0.01 1 471 521 84 PHE CB C 42.69 0.01 1 472 521 84 PHE N N 122.27 0.01 1 473 522 85 GLN H H 9.088 0.01 1 474 522 85 GLN HA H 4.918 0.01 1 475 522 85 GLN C C 175.41 0.01 1 476 522 85 GLN CA C 55.99 0.01 1 477 522 85 GLN CB C 29.56 0.01 1 478 522 85 GLN N N 125.57 0.01 1 479 523 86 CYS H H 9.344 0.01 1 480 523 86 CYS HA H 5.061 0.01 1 481 523 86 CYS C C 171.48 0.01 1 482 523 86 CYS CA C 56.84 0.01 1 483 523 86 CYS CB C 31.36 0.01 1 484 523 86 CYS N N 122.84 0.01 1 485 524 87 SER H H 8.820 0.01 1 486 524 87 SER HA H 5.288 0.01 1 487 524 87 SER C C 175.33 0.01 1 488 524 87 SER CA C 56.54 0.01 1 489 524 87 SER CB C 67.29 0.01 1 490 524 87 SER N N 114.54 0.01 1 491 525 88 ALA H H 9.304 0.01 1 492 525 88 ALA HA H 4.323 0.01 1 493 525 88 ALA C C 179.55 0.01 1 494 525 88 ALA CA C 54.98 0.01 1 495 525 88 ALA CB C 17.71 0.01 1 496 525 88 ALA N N 124.33 0.01 1 497 526 89 GLU H H 8.445 0.01 1 498 526 89 GLU HA H 4.000 0.01 1 499 526 89 GLU C C 179.38 0.01 1 500 526 89 GLU CA C 60.09 0.01 1 501 526 89 GLU CB C 29.10 0.01 1 502 526 89 GLU N N 118.26 0.01 1 503 527 90 GLU H H 7.551 0.01 1 504 527 90 GLU HA H 3.977 0.01 1 505 527 90 GLU C C 177.72 0.01 1 506 527 90 GLU CA C 59.60 0.01 1 507 527 90 GLU CB C 29.81 0.01 1 508 527 90 GLU N N 120.95 0.01 1 509 528 91 MET H H 7.351 0.01 1 510 528 91 MET HA H 2.347 0.01 1 511 528 91 MET C C 176.82 0.01 1 512 528 91 MET CA C 58.05 0.01 1 513 528 91 MET CB C 33.51 0.01 1 514 528 91 MET N N 117.95 0.01 1 515 529 92 ASN H H 8.557 0.01 1 516 529 92 ASN HA H 4.166 0.01 1 517 529 92 ASN C C 177.08 0.01 1 518 529 92 ASN CA C 56.14 0.01 1 519 529 92 ASN CB C 37.90 0.01 1 520 529 92 ASN N N 116.39 0.01 1 521 530 93 PHE H H 7.896 0.01 1 522 530 93 PHE HA H 4.206 0.01 1 523 530 93 PHE C C 178.15 0.01 1 524 530 93 PHE CA C 61.09 0.01 1 525 530 93 PHE CB C 39.15 0.01 1 526 530 93 PHE N N 120.24 0.01 1 527 531 94 VAL H H 7.581 0.01 1 528 531 94 VAL HA H 3.669 0.01 1 529 531 94 VAL C C 179.78 0.01 1 530 531 94 VAL CA C 65.64 0.01 1 531 531 94 VAL CB C 31.60 0.01 1 532 531 94 VAL N N 119.15 0.01 1 533 532 95 LEU H H 8.443 0.01 1 534 532 95 LEU HA H 4.094 0.01 1 535 532 95 LEU C C 179.11 0.01 1 536 532 95 LEU CA C 57.68 0.01 1 537 532 95 LEU CB C 41.31 0.01 1 538 532 95 LEU N N 120.06 0.01 1 539 533 96 MET H H 7.804 0.01 1 540 533 96 MET HA H 4.766 0.01 1 541 533 96 MET C C 179.12 0.01 1 542 533 96 MET CA C 55.75 0.01 1 543 533 96 MET CB C 32.30 0.01 1 544 533 96 MET N N 115.17 0.01 1 545 534 97 GLY H H 7.719 0.01 1 546 534 97 GLY HA2 H 3.797 0.01 2 547 534 97 GLY HA3 H 4.118 0.01 2 548 534 97 GLY C C 175.00 0.01 1 549 534 97 GLY CA C 45.68 0.01 1 550 534 97 GLY N N 107.62 0.01 1 551 535 98 GLY H H 8.031 0.01 1 552 535 98 GLY HA2 H 3.151 0.01 2 553 535 98 GLY HA3 H 3.661 0.01 2 554 535 98 GLY C C 173.66 0.01 1 555 535 98 GLY CA C 45.14 0.01 1 556 535 98 GLY N N 108.97 0.01 1 557 536 99 THR H H 7.884 0.01 1 558 536 99 THR HA H 4.404 0.01 1 559 536 99 THR C C 174.37 0.01 1 560 536 99 THR CA C 61.81 0.01 1 561 536 99 THR CB C 70.10 0.01 1 562 536 99 THR N N 113.51 0.01 1 563 537 100 LEU H H 8.310 0.01 1 564 537 100 LEU HA H 4.358 0.01 1 565 537 100 LEU C C 177.05 0.01 1 566 537 100 LEU CA C 55.48 0.01 1 567 537 100 LEU CB C 42.37 0.01 1 568 537 100 LEU N N 124.43 0.01 1 569 538 101 ASN H H 8.375 0.01 1 570 538 101 ASN HA H 4.668 0.01 1 571 538 101 ASN C C 175.40 0.01 1 572 538 101 ASN CA C 53.73 0.01 1 573 538 101 ASN CB C 38.80 0.01 1 574 538 101 ASN N N 119.75 0.01 1 575 539 102 ARG H H 8.207 0.01 1 576 539 102 ARG HA H 4.264 0.01 1 577 539 102 ARG C C 176.22 0.01 1 578 539 102 ARG CA C 56.67 0.01 1 579 539 102 ARG CB C 30.57 0.01 1 580 539 102 ARG N N 120.95 0.01 1 581 540 103 LEU H H 8.045 0.01 1 582 540 103 LEU HA H 4.260 0.01 1 583 540 103 LEU C C 177.16 0.01 1 584 540 103 LEU CA C 55.26 0.01 1 585 540 103 LEU CB C 42.20 0.01 1 586 540 103 LEU N N 121.97 0.01 1 587 541 104 GLU H H 8.093 0.01 1 588 541 104 GLU HA H 4.208 0.01 1 589 541 104 GLU CA C 56.44 0.01 1 590 541 104 GLU CB C 30.42 0.01 1 591 541 104 GLU N N 120.92 0.01 1 stop_ save_