data_27842 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N chemical shift assignments for the T686S variant of the ligand-binding domain of human ionotropic glutamate receptor 2 complexed with glutamate ; _BMRB_accession_number 27842 _BMRB_flat_file_name bmr27842.str _Entry_type original _Submission_date 2019-03-19 _Accession_date 2019-03-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'human T686S and flip variant form of GluR2-LBD complexed with glutamate' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sakakura Masayoshi . . 2 Ohkubo Yumi . . 3 Oshima Hiraku . . 4 Re Suyong . . 5 Ito Masahiro . . 6 Sugita Yuij . . 7 Takahashi Hideo . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 251 "13C chemical shifts" 480 "15N chemical shifts" 251 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-13 update BMRB 'update entry citation' 2019-09-26 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27840 'human flip variant form of GluR2-LBD complexed with glutamate' 27841 'human T686A and flip variant form of GluR2-LBD complexed with glutamate' 27843 'human flip variant form of GluR2-LBD complexed with kainate' stop_ _Original_release_date 2019-03-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Mechanisms Underlying Activity Changes in an AMPA-type Glutamate Receptor Induced by Substitutions in Its Ligand-Binding Domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31585769 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sakakura Masayoshi . . 2 Ohkubo Yumi . . 3 Oshima Hiraku . . 4 Re Suyong . . 5 Ito Masahiro . . 6 Sugita Yuij . . 7 Takahashi Hideo . . stop_ _Journal_abbreviation Structure _Journal_volume 27 _Journal_issue 11 _Journal_ISSN 1878-4186 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1698 _Page_last 1709 _Year 2019 _Details . loop_ _Keyword AMPAR 'hydrogen-deuterium exchange' 'nuclear magnetic resonance' 'relaxation dispersion' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name hGluR2-LBD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label hGluR2-LBD $hGluR2-LBD-T686S glutamate $entity_GLU 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_hGluR2-LBD-T686S _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hGluR2-LBD-T686S _Molecular_mass 29222.75 _Mol_thiol_state 'free and disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 263 _Mol_residue_sequence ; GANKTVVVTTILESPYVMMK KNHEMLEGNERYEGYCVDLA AEIAKHCGFKYKLTIVGDGK YGARDADTKIWNGMVGELVY GKADIAIAPLTITLVREEVI DFSKPFMSLGISIMIKKGTP IESAEDLSKQTEIAYGTLDS GSTKEFFRRSKIAVFDKMWT YMRSAEPSVFVRTSAEGVAR VRKSKGKYAYLLESTMNEYI EQRKPCDTMKVGGNLDSKGY GIATPKGSSLRTPVNLAVLK LSEQGVLDKLKNKWWYDKGE CGA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 390 GLY 2 391 ALA 3 392 ASN 4 393 LYS 5 394 THR 6 395 VAL 7 396 VAL 8 397 VAL 9 398 THR 10 399 THR 11 400 ILE 12 401 LEU 13 402 GLU 14 403 SER 15 404 PRO 16 405 TYR 17 406 VAL 18 407 MET 19 408 MET 20 409 LYS 21 410 LYS 22 411 ASN 23 412 HIS 24 413 GLU 25 414 MET 26 415 LEU 27 416 GLU 28 417 GLY 29 418 ASN 30 419 GLU 31 420 ARG 32 421 TYR 33 422 GLU 34 423 GLY 35 424 TYR 36 425 CYS 37 426 VAL 38 427 ASP 39 428 LEU 40 429 ALA 41 430 ALA 42 431 GLU 43 432 ILE 44 433 ALA 45 434 LYS 46 435 HIS 47 436 CYS 48 437 GLY 49 438 PHE 50 439 LYS 51 440 TYR 52 441 LYS 53 442 LEU 54 443 THR 55 444 ILE 56 445 VAL 57 446 GLY 58 447 ASP 59 448 GLY 60 449 LYS 61 450 TYR 62 451 GLY 63 452 ALA 64 453 ARG 65 454 ASP 66 455 ALA 67 456 ASP 68 457 THR 69 458 LYS 70 459 ILE 71 460 TRP 72 461 ASN 73 462 GLY 74 463 MET 75 464 VAL 76 465 GLY 77 466 GLU 78 467 LEU 79 468 VAL 80 469 TYR 81 470 GLY 82 471 LYS 83 472 ALA 84 473 ASP 85 474 ILE 86 475 ALA 87 476 ILE 88 477 ALA 89 478 PRO 90 479 LEU 91 480 THR 92 481 ILE 93 482 THR 94 483 LEU 95 484 VAL 96 485 ARG 97 486 GLU 98 487 GLU 99 488 VAL 100 489 ILE 101 490 ASP 102 491 PHE 103 492 SER 104 493 LYS 105 494 PRO 106 495 PHE 107 496 MET 108 497 SER 109 498 LEU 110 499 GLY 111 500 ILE 112 501 SER 113 502 ILE 114 503 MET 115 504 ILE 116 505 LYS 117 506 LYS 118 507 GLY 119 508 THR 120 509 PRO 121 510 ILE 122 511 GLU 123 635 SER 124 636 ALA 125 637 GLU 126 638 ASP 127 639 LEU 128 640 SER 129 641 LYS 130 642 GLN 131 643 THR 132 644 GLU 133 645 ILE 134 646 ALA 135 647 TYR 136 648 GLY 137 649 THR 138 650 LEU 139 651 ASP 140 652 SER 141 653 GLY 142 654 SER 143 655 THR 144 656 LYS 145 657 GLU 146 658 PHE 147 659 PHE 148 660 ARG 149 661 ARG 150 662 SER 151 663 LYS 152 664 ILE 153 665 ALA 154 666 VAL 155 667 PHE 156 668 ASP 157 669 LYS 158 670 MET 159 671 TRP 160 672 THR 161 673 TYR 162 674 MET 163 675 ARG 164 676 SER 165 677 ALA 166 678 GLU 167 679 PRO 168 680 SER 169 681 VAL 170 682 PHE 171 683 VAL 172 684 ARG 173 685 THR 174 686 SER 175 687 ALA 176 688 GLU 177 689 GLY 178 690 VAL 179 691 ALA 180 692 ARG 181 693 VAL 182 694 ARG 183 695 LYS 184 696 SER 185 697 LYS 186 698 GLY 187 699 LYS 188 700 TYR 189 701 ALA 190 702 TYR 191 703 LEU 192 704 LEU 193 705 GLU 194 706 SER 195 707 THR 196 708 MET 197 709 ASN 198 710 GLU 199 711 TYR 200 712 ILE 201 713 GLU 202 714 GLN 203 715 ARG 204 716 LYS 205 717 PRO 206 718 CYS 207 719 ASP 208 720 THR 209 721 MET 210 722 LYS 211 723 VAL 212 724 GLY 213 725 GLY 214 726 ASN 215 727 LEU 216 728 ASP 217 729 SER 218 730 LYS 219 731 GLY 220 732 TYR 221 733 GLY 222 734 ILE 223 735 ALA 224 736 THR 225 737 PRO 226 738 LYS 227 739 GLY 228 740 SER 229 741 SER 230 742 LEU 231 743 ARG 232 744 THR 233 745 PRO 234 746 VAL 235 747 ASN 236 748 LEU 237 749 ALA 238 750 VAL 239 751 LEU 240 752 LYS 241 753 LEU 242 754 SER 243 755 GLU 244 756 GLN 245 757 GLY 246 758 VAL 247 759 LEU 248 760 ASP 249 761 LYS 250 762 LEU 251 763 LYS 252 764 ASN 253 765 LYS 254 766 TRP 255 767 TRP 256 768 TYR 257 769 ASP 258 770 LYS 259 771 GLY 260 772 GLU 261 773 CYS 262 774 GLY 263 775 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_GLU _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'GLUTAMIC ACID' _BMRB_code GLU _PDB_code GLU _Standard_residue_derivative . _Molecular_mass 147.129 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HE2 HE2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HE2 ? ? SING OXT HXT ? ? stop_ save_ ############# # Ligands # ############# save_GLU _Saveframe_category ligand _Mol_type non-polymer _Name_common entity_GLU _Molecular_mass 147.129 _Details . _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Variant $hGluR2-LBD-T686S Human 9606 Eukaryota Metazoa Homo sapiens 'flip variant' 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 $hGluR2-LBD-T686S 'recombinant technology' . Escherichia coli 'Origami B (DE3)' pET15b 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 $hGluR2-LBD-T686S 0.27 mM '[U-13C; U-15N]' $entity_GLU 2.9 mM 'natural abundance' 'acetic acid' 8.7 mM 'natural abundance' 'sodium acetate' 15.2 mM 'natural abundance' 'sodium chloride' 24 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2012.090.12.09 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.134 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 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(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' 0.039 . M pH 5.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.039 . M pH 5.0 . pH pressure 1 . atm temperature 300.2 . 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 external indirect . 'separate tube (no insert) not similar to the experimental sample tube' . 0.251449530 DSS H 1 'methyl protons' ppm 0 external direct . 'separate tube (no insert) not similar to the experimental sample tube' . 1 DSS N 15 'methyl protons' ppm 0 external indirect . 'separate tube (no insert) not similar to the experimental sample tube' . 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 '1H and 15N chemical shift measurements' loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '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 hGluR2-LBD _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 1 390 1 GLY CA C 43.356 0.469 1 2 391 2 ALA H H 8.617 0.007 1 3 391 2 ALA CA C 52.487 0.469 1 4 391 2 ALA CB C 19.377 0.586 1 5 391 2 ALA N N 123.429 0.156 1 6 392 3 ASN H H 8.594 0.007 1 7 392 3 ASN CA C 53.241 0.469 1 8 392 3 ASN CB C 38.745 0.586 1 9 392 3 ASN N N 118.587 0.156 1 10 393 4 LYS H H 8.234 0.007 1 11 393 4 LYS CA C 56.133 0.469 1 12 393 4 LYS CB C 33.338 0.586 1 13 393 4 LYS N N 121.749 0.156 1 14 394 5 THR H H 8.469 0.007 1 15 394 5 THR CA C 63.29 0.469 1 16 394 5 THR CB C 68.952 0.586 1 17 394 5 THR N N 121.032 0.156 1 18 395 6 VAL H H 8.765 0.007 1 19 395 6 VAL CA C 62.859 0.469 1 20 395 6 VAL CB C 32.546 0.586 1 21 395 6 VAL N N 129.811 0.156 1 22 396 7 VAL H H 9.884 0.007 1 23 396 7 VAL CA C 63.686 0.469 1 24 396 7 VAL CB C 32.696 0.586 1 25 396 7 VAL N N 130.379 0.156 1 26 397 8 VAL H H 8.706 0.007 1 27 397 8 VAL CA C 59.601 0.469 1 28 397 8 VAL CB C 33.278 0.586 1 29 397 8 VAL N N 130.53 0.156 1 30 398 9 THR H H 9.006 0.007 1 31 398 9 THR CA C 59.841 0.469 1 32 398 9 THR CB C 68.482 0.586 1 33 398 9 THR N N 124.088 0.156 1 34 399 10 THR H H 7.882 0.007 1 35 399 10 THR CA C 61.29 0.469 1 36 399 10 THR CB C 68.762 0.586 1 37 399 10 THR N N 123.86 0.156 1 38 400 11 ILE H H 7.871 0.007 1 39 400 11 ILE CA C 58.985 0.469 1 40 400 11 ILE CB C 43.008 0.586 1 41 400 11 ILE N N 119.317 0.156 1 42 401 12 LEU H H 7.897 0.007 1 43 401 12 LEU CA C 54.996 0.469 1 44 401 12 LEU CB C 39.887 0.586 1 45 401 12 LEU N N 124.274 0.156 1 46 402 13 GLU H H 7.84 0.007 1 47 402 13 GLU CA C 54.927 0.469 1 48 402 13 GLU CB C 33.61 0.586 1 49 402 13 GLU N N 128.048 0.156 1 50 403 14 SER H H 9.699 0.007 1 51 403 14 SER CA C 58.573 0.469 1 52 403 14 SER CB C 62.62 0.586 1 53 403 14 SER N N 131.046 0.156 1 54 404 15 PRO CA C 63.736 0.469 1 55 405 16 TYR H H 8.254 0.007 1 56 405 16 TYR CA C 62.251 0.469 1 57 405 16 TYR CB C 38.094 0.586 1 58 405 16 TYR N N 124.142 0.156 1 59 406 17 VAL H H 8.028 0.007 1 60 406 17 VAL CA C 64.016 0.469 1 61 406 17 VAL CB C 33.999 0.586 1 62 406 17 VAL N N 117.482 0.156 1 63 407 18 MET H H 9.4 0.007 1 64 407 18 MET CA C 53.75 0.469 1 65 407 18 MET CB C 36.227 0.586 1 66 407 18 MET N N 125.343 0.156 1 67 408 19 MET H H 8.824 0.007 1 68 408 19 MET CA C 54.788 0.469 1 69 408 19 MET CB C 31.346 0.586 1 70 408 19 MET N N 119.494 0.156 1 71 409 20 LYS H H 8.593 0.007 1 72 409 20 LYS CA C 57.435 0.469 1 73 409 20 LYS CB C 34.18 0.586 1 74 409 20 LYS N N 125.889 0.156 1 75 410 21 LYS H H 8.947 0.007 1 76 410 21 LYS CA C 58.584 0.469 1 77 410 21 LYS CB C 32.041 0.586 1 78 410 21 LYS N N 123.396 0.156 1 79 411 22 ASN H H 8.801 0.007 1 80 411 22 ASN CA C 53.264 0.469 1 81 411 22 ASN CB C 36.658 0.586 1 82 411 22 ASN N N 116.275 0.156 1 83 412 23 HIS H H 7.72 0.007 1 84 412 23 HIS CA C 58.597 0.469 1 85 412 23 HIS CB C 28.579 0.586 1 86 412 23 HIS N N 114.594 0.156 1 87 413 24 GLU H H 8.794 0.007 1 88 413 24 GLU CA C 58.949 0.469 1 89 413 24 GLU CB C 28.621 0.586 1 90 413 24 GLU N N 120.37 0.156 1 91 414 25 MET H H 7.916 0.007 1 92 414 25 MET CA C 54.877 0.469 1 93 414 25 MET CB C 32.544 0.586 1 94 414 25 MET N N 115.949 0.156 1 95 415 26 LEU H H 7.497 0.007 1 96 415 26 LEU CA C 53.388 0.469 1 97 415 26 LEU CB C 44.705 0.586 1 98 415 26 LEU N N 121.374 0.156 1 99 416 27 GLU H H 8.396 0.007 1 100 416 27 GLU CA C 54.313 0.469 1 101 416 27 GLU CB C 33.02 0.586 1 102 416 27 GLU N N 117.555 0.156 1 103 417 28 GLY H H 8.899 0.007 1 104 417 28 GLY CA C 46.44 0.469 1 105 417 28 GLY N N 108.931 0.156 1 106 418 29 ASN H H 9.587 0.007 1 107 418 29 ASN CA C 55.477 0.469 1 108 418 29 ASN CB C 37.233 0.586 1 109 418 29 ASN N N 124.797 0.156 1 110 419 30 GLU H H 7.883 0.007 1 111 419 30 GLU CA C 57.486 0.469 1 112 419 30 GLU CB C 29.441 0.586 1 113 419 30 GLU N N 115.744 0.156 1 114 420 31 ARG H H 6.93 0.007 1 115 420 31 ARG CA C 58.672 0.469 1 116 420 31 ARG CB C 31.287 0.586 1 117 420 31 ARG N N 114.004 0.156 1 118 421 32 TYR H H 6.932 0.007 1 119 421 32 TYR CA C 55.696 0.469 1 120 421 32 TYR CB C 42.993 0.586 1 121 421 32 TYR N N 113.553 0.156 1 122 422 33 GLU H H 9.248 0.007 1 123 422 33 GLU CA C 53.77 0.469 1 124 422 33 GLU CB C 32.771 0.586 1 125 422 33 GLU N N 115.503 0.156 1 126 423 34 GLY H H 8.317 0.007 1 127 423 34 GLY CA C 42.445 0.469 1 128 423 34 GLY N N 108.541 0.156 1 129 424 35 TYR H H 7.419 0.007 1 130 424 35 TYR CA C 63.083 0.469 1 131 424 35 TYR CB C 40.177 0.586 1 132 424 35 TYR N N 118.6 0.156 1 133 425 36 CYS H H 10.289 0.007 1 134 425 36 CYS CA C 64.275 0.469 1 135 425 36 CYS CB C 27.173 0.586 1 136 425 36 CYS N N 113.851 0.156 1 137 426 37 VAL H H 6.709 0.007 1 138 426 37 VAL CA C 66.63 0.469 1 139 426 37 VAL CB C 31.146 0.586 1 140 426 37 VAL N N 123.463 0.156 1 141 427 38 ASP H H 8.139 0.007 1 142 427 38 ASP CA C 57.293 0.469 1 143 427 38 ASP CB C 40.963 0.586 1 144 427 38 ASP N N 122.449 0.156 1 145 428 39 LEU H H 8.443 0.007 1 146 428 39 LEU CA C 57.813 0.469 1 147 428 39 LEU CB C 41.759 0.586 1 148 428 39 LEU N N 120.111 0.156 1 149 429 40 ALA H H 8.035 0.007 1 150 429 40 ALA CA C 55.626 0.469 1 151 429 40 ALA CB C 17.413 0.586 1 152 429 40 ALA N N 120.015 0.156 1 153 430 41 ALA H H 7.258 0.007 1 154 430 41 ALA CA C 55.409 0.469 1 155 430 41 ALA CB C 19.001 0.586 1 156 430 41 ALA N N 118.061 0.156 1 157 431 42 GLU H H 7.777 0.007 1 158 431 42 GLU CA C 58.715 0.469 1 159 431 42 GLU CB C 30.048 0.586 1 160 431 42 GLU N N 117.556 0.156 1 161 432 43 ILE H H 8.675 0.007 1 162 432 43 ILE CA C 64.251 0.469 1 163 432 43 ILE CB C 36.997 0.586 1 164 432 43 ILE N N 121.032 0.156 1 165 433 44 ALA H H 8.307 0.007 1 166 433 44 ALA CA C 55.451 0.469 1 167 433 44 ALA CB C 20.086 0.586 1 168 433 44 ALA N N 122.795 0.156 1 169 434 45 LYS H H 7.653 0.007 1 170 434 45 LYS CA C 59.044 0.469 1 171 434 45 LYS CB C 32.328 0.586 1 172 434 45 LYS N N 117.364 0.156 1 173 435 46 HIS H H 7.65 0.007 1 174 435 46 HIS CA C 59.513 0.469 1 175 435 46 HIS CB C 30.346 0.586 1 176 435 46 HIS N N 116.198 0.156 1 177 436 47 CYS H H 8.088 0.007 1 178 436 47 CYS CA C 60.68 0.469 1 179 436 47 CYS CB C 29.831 0.586 1 180 436 47 CYS N N 113.939 0.156 1 181 437 48 GLY H H 8.002 0.007 1 182 437 48 GLY CA C 46.758 0.469 1 183 437 48 GLY N N 109.122 0.156 1 184 438 49 PHE H H 7.112 0.007 1 185 438 49 PHE CA C 54.349 0.469 1 186 438 49 PHE CB C 41.123 0.586 1 187 438 49 PHE N N 113.635 0.156 1 188 439 50 LYS H H 8.89 0.007 1 189 439 50 LYS CA C 55.157 0.469 1 190 439 50 LYS CB C 33.914 0.586 1 191 439 50 LYS N N 121.199 0.156 1 192 440 51 TYR H H 8.476 0.007 1 193 440 51 TYR CA C 55.691 0.469 1 194 440 51 TYR CB C 42.401 0.586 1 195 440 51 TYR N N 116.893 0.156 1 196 441 52 LYS H H 8.928 0.007 1 197 441 52 LYS CA C 54.37 0.469 1 198 441 52 LYS CB C 35.855 0.586 1 199 441 52 LYS N N 122.136 0.156 1 200 442 53 LEU H H 8.851 0.007 1 201 442 53 LEU CA C 55.389 0.469 1 202 442 53 LEU CB C 42.427 0.586 1 203 442 53 LEU N N 125.088 0.156 1 204 443 54 THR H H 8.72 0.007 1 205 443 54 THR CA C 60.067 0.469 1 206 443 54 THR CB C 71.325 0.586 1 207 443 54 THR N N 119.155 0.156 1 208 444 55 ILE H H 8.179 0.007 1 209 444 55 ILE CA C 57.465 0.469 1 210 444 55 ILE CB C 35.344 0.586 1 211 444 55 ILE N N 122.547 0.156 1 212 445 56 VAL H H 8.83 0.007 1 213 445 56 VAL CA C 61.272 0.469 1 214 445 56 VAL CB C 30.922 0.586 1 215 445 56 VAL N N 130.39 0.156 1 216 446 57 GLY H H 9.016 0.007 1 217 446 57 GLY CA C 48.263 0.469 1 218 446 57 GLY N N 118.511 0.156 1 219 447 58 ASP H H 7.928 0.007 1 220 447 58 ASP CA C 52.529 0.469 1 221 447 58 ASP CB C 40.58 0.586 1 222 447 58 ASP N N 116.613 0.156 1 223 448 59 GLY H H 7.445 0.007 1 224 448 59 GLY CA C 46.602 0.469 1 225 448 59 GLY N N 105.435 0.156 1 226 449 60 LYS H H 7.89 0.007 1 227 449 60 LYS CA C 55.178 0.469 1 228 449 60 LYS N N 119.585 0.156 1 229 450 61 TYR H H 8.476 0.007 1 230 450 61 TYR CA C 62.336 0.469 1 231 450 61 TYR CB C 38.968 0.586 1 232 450 61 TYR N N 119.009 0.156 1 233 451 62 GLY H H 7.989 0.007 1 234 451 62 GLY CA C 47.153 0.469 1 235 451 62 GLY N N 102.448 0.156 1 236 452 63 ALA H H 9.096 0.007 1 237 452 63 ALA CA C 51.343 0.469 1 238 452 63 ALA CB C 22.616 0.586 1 239 452 63 ALA N N 133.044 0.156 1 240 453 64 ARG H H 7.735 0.007 1 241 453 64 ARG CA C 54.158 0.469 1 242 453 64 ARG CB C 30.562 0.586 1 243 453 64 ARG N N 122.209 0.156 1 244 454 65 ASP H H 7.861 0.007 1 245 454 65 ASP CA C 55.142 0.469 1 246 454 65 ASP CB C 42.96 0.586 1 247 454 65 ASP N N 129.763 0.156 1 248 455 66 ALA H H 8.744 0.007 1 249 455 66 ALA CA C 54.82 0.469 1 250 455 66 ALA CB C 18.976 0.586 1 251 455 66 ALA N N 129.02 0.156 1 252 456 67 ASP H H 8.448 0.007 1 253 456 67 ASP CA C 56.221 0.469 1 254 456 67 ASP CB C 41.765 0.586 1 255 456 67 ASP N N 115.539 0.156 1 256 457 68 THR H H 8.619 0.007 1 257 457 68 THR CA C 62.292 0.469 1 258 457 68 THR CB C 70.423 0.586 1 259 457 68 THR N N 109.706 0.156 1 260 458 69 LYS H H 7.857 0.007 1 261 458 69 LYS CA C 57.579 0.469 1 262 458 69 LYS CB C 29.01 0.586 1 263 458 69 LYS N N 114.154 0.156 1 264 459 70 ILE H H 7.383 0.007 1 265 459 70 ILE CA C 60.255 0.469 1 266 459 70 ILE CB C 39.49 0.586 1 267 459 70 ILE N N 119.351 0.156 1 268 460 71 TRP H H 8.679 0.007 1 269 460 71 TRP HE1 H 10.064 0.007 1 270 460 71 TRP CA C 58.048 0.469 1 271 460 71 TRP CB C 30.741 0.586 1 272 460 71 TRP N N 129.252 0.156 1 273 460 71 TRP NE1 N 129.748 0.156 1 274 461 72 ASN H H 8.235 0.007 1 275 461 72 ASN CA C 50.048 0.469 1 276 461 72 ASN CB C 39.836 0.586 1 277 461 72 ASN N N 120.414 0.156 1 278 462 73 GLY H H 10.09 0.007 1 279 462 73 GLY CA C 46.614 0.469 1 280 462 73 GLY N N 106.605 0.156 1 281 463 74 MET H H 7.701 0.007 1 282 463 74 MET CA C 59.447 0.469 1 283 463 74 MET N N 123.623 0.156 1 284 464 75 VAL H H 7.5 0.007 1 285 464 75 VAL CA C 67.452 0.469 1 286 464 75 VAL CB C 31.322 0.586 1 287 464 75 VAL N N 114.28 0.156 1 288 465 76 GLY H H 7.85 0.007 1 289 465 76 GLY CA C 47.275 0.469 1 290 465 76 GLY N N 106.301 0.156 1 291 466 77 GLU H H 7.661 0.007 1 292 466 77 GLU CA C 60.78 0.469 1 293 466 77 GLU CB C 28.804 0.586 1 294 466 77 GLU N N 118.59 0.156 1 295 467 78 LEU H H 7.31 0.007 1 296 467 78 LEU CA C 57.005 0.469 1 297 467 78 LEU CB C 42.469 0.586 1 298 467 78 LEU N N 116.266 0.156 1 299 468 79 VAL H H 8.201 0.007 1 300 468 79 VAL CA C 65.744 0.469 1 301 468 79 VAL CB C 31.586 0.586 1 302 468 79 VAL N N 119.402 0.156 1 303 469 80 TYR H H 8.203 0.007 1 304 469 80 TYR CA C 56.709 0.469 1 305 469 80 TYR CB C 36.461 0.586 1 306 469 80 TYR N N 114.676 0.156 1 307 470 81 GLY H H 7.227 0.007 1 308 470 81 GLY CA C 47.244 0.469 1 309 470 81 GLY N N 106.451 0.156 1 310 471 82 LYS H H 8.634 0.007 1 311 471 82 LYS CA C 56.253 0.469 1 312 471 82 LYS CB C 32.868 0.586 1 313 471 82 LYS N N 118.373 0.156 1 314 472 83 ALA H H 7.468 0.007 1 315 472 83 ALA CA C 50.557 0.469 1 316 472 83 ALA CB C 22.322 0.586 1 317 472 83 ALA N N 119.132 0.156 1 318 473 84 ASP H H 8.728 0.007 1 319 473 84 ASP CA C 56.189 0.469 1 320 473 84 ASP CB C 43.877 0.586 1 321 473 84 ASP N N 117.587 0.156 1 322 474 85 ILE H H 7.63 0.007 1 323 474 85 ILE CA C 59.603 0.469 1 324 474 85 ILE CB C 40.225 0.586 1 325 474 85 ILE N N 114.3 0.156 1 326 475 86 ALA H H 9.259 0.007 1 327 475 86 ALA CA C 50.448 0.469 1 328 475 86 ALA CB C 21.835 0.586 1 329 475 86 ALA N N 128.257 0.156 1 330 476 87 ILE H H 7.342 0.007 1 331 476 87 ILE CA C 61.936 0.469 1 332 476 87 ILE CB C 37.164 0.586 1 333 476 87 ILE N N 122.902 0.156 1 334 477 88 ALA H H 9.199 0.007 1 335 477 88 ALA CA C 51.013 0.469 1 336 477 88 ALA CB C 22.238 0.586 1 337 477 88 ALA N N 130.486 0.156 1 338 478 89 PRO CA C 60.362 0.469 1 339 479 90 LEU H H 7.844 0.007 1 340 479 90 LEU CA C 53.139 0.469 1 341 479 90 LEU CB C 44.813 0.586 1 342 479 90 LEU N N 125.914 0.156 1 343 480 91 THR H H 9.212 0.007 1 344 480 91 THR CA C 63.744 0.469 1 345 480 91 THR CB C 68.56 0.586 1 346 480 91 THR N N 124.382 0.156 1 347 481 92 ILE H H 8.169 0.007 1 348 481 92 ILE CA C 62.581 0.469 1 349 481 92 ILE CB C 37.162 0.586 1 350 481 92 ILE N N 127.557 0.156 1 351 482 93 THR H H 6.35 0.007 1 352 482 93 THR CA C 58.05 0.469 1 353 482 93 THR CB C 71.662 0.586 1 354 482 93 THR N N 116.891 0.156 1 355 483 94 LEU H H 8.56 0.007 1 356 483 94 LEU CA C 58.188 0.469 1 357 483 94 LEU CB C 41.798 0.586 1 358 483 94 LEU N N 124.142 0.156 1 359 484 95 VAL H H 8.048 0.007 1 360 484 95 VAL CA C 65.527 0.469 1 361 484 95 VAL CB C 31.797 0.586 1 362 484 95 VAL N N 116.418 0.156 1 363 485 96 ARG H H 7.479 0.007 1 364 485 96 ARG CA C 59.353 0.469 1 365 485 96 ARG CB C 31.254 0.586 1 366 485 96 ARG N N 118.338 0.156 1 367 486 97 GLU H H 8.262 0.007 1 368 486 97 GLU CA C 57.983 0.469 1 369 486 97 GLU CB C 29.163 0.586 1 370 486 97 GLU N N 118.768 0.156 1 371 487 98 GLU H H 7.243 0.007 1 372 487 98 GLU CA C 58.945 0.469 1 373 487 98 GLU CB C 30.55 0.586 1 374 487 98 GLU N N 115.888 0.156 1 375 488 99 VAL H H 7.623 0.007 1 376 488 99 VAL CA C 61.429 0.469 1 377 488 99 VAL CB C 34.658 0.586 1 378 488 99 VAL N N 106.612 0.156 1 379 489 100 ILE H H 8.077 0.007 1 380 489 100 ILE CA C 60.184 0.469 1 381 489 100 ILE CB C 41.594 0.586 1 382 489 100 ILE N N 117.584 0.156 1 383 490 101 ASP H H 8.326 0.007 1 384 490 101 ASP CA C 52.669 0.469 1 385 490 101 ASP CB C 43.306 0.586 1 386 490 101 ASP N N 115.223 0.156 1 387 491 102 PHE H H 8.995 0.007 1 388 491 102 PHE CA C 56.577 0.469 1 389 491 102 PHE CB C 43.9 0.586 1 390 491 102 PHE N N 115.896 0.156 1 391 492 103 SER H H 8.826 0.007 1 392 492 103 SER CA C 58.394 0.469 1 393 492 103 SER CB C 67.605 0.586 1 394 492 103 SER N N 116.319 0.156 1 395 493 104 LYS H H 8.51 0.007 1 396 493 104 LYS CA C 55.028 0.469 1 397 493 104 LYS CB C 31.284 0.586 1 398 493 104 LYS N N 119.158 0.156 1 399 494 105 PRO CA C 62.707 0.469 1 400 495 106 PHE H H 8.335 0.007 1 401 495 106 PHE CA C 55.192 0.469 1 402 495 106 PHE CB C 39.919 0.586 1 403 495 106 PHE N N 115.044 0.156 1 404 496 107 MET H H 6.874 0.007 1 405 496 107 MET CA C 56.269 0.469 1 406 496 107 MET CB C 36.804 0.586 1 407 496 107 MET N N 119.864 0.156 1 408 497 108 SER H H 8.16 0.007 1 409 497 108 SER CA C 57.502 0.469 1 410 497 108 SER CB C 64.731 0.586 1 411 497 108 SER N N 119.412 0.156 1 412 498 109 LEU H H 8.159 0.007 1 413 498 109 LEU CA C 55.105 0.469 1 414 498 109 LEU CB C 41.495 0.586 1 415 498 109 LEU N N 119.222 0.156 1 416 499 110 GLY H H 7.959 0.007 1 417 499 110 GLY CA C 45.271 0.469 1 418 499 110 GLY N N 104.694 0.156 1 419 500 111 ILE H H 9.297 0.007 1 420 500 111 ILE CA C 64.772 0.469 1 421 500 111 ILE CB C 37.991 0.586 1 422 500 111 ILE N N 123.932 0.156 1 423 501 112 SER H H 8.923 0.007 1 424 501 112 SER CA C 56.79 0.469 1 425 501 112 SER CB C 68.773 0.586 1 426 501 112 SER N N 121.744 0.156 1 427 502 113 ILE H H 8.363 0.007 1 428 502 113 ILE CA C 61.212 0.469 1 429 502 113 ILE CB C 39.768 0.586 1 430 502 113 ILE N N 117.889 0.156 1 431 503 114 MET H H 9.477 0.007 1 432 503 114 MET CA C 54.627 0.469 1 433 503 114 MET CB C 37.361 0.586 1 434 503 114 MET N N 130.294 0.156 1 435 504 115 ILE H H 8.47 0.007 1 436 504 115 ILE CA C 58.42 0.469 1 437 504 115 ILE N N 116.81 0.156 1 438 505 116 LYS H H 8.743 0.007 1 439 505 116 LYS CA C 55.569 0.469 1 440 505 116 LYS CB C 32.883 0.586 1 441 505 116 LYS N N 122.509 0.156 1 442 506 117 LYS H H 8.696 0.007 1 443 506 117 LYS CA C 60.183 0.469 1 444 506 117 LYS CB C 32.169 0.586 1 445 506 117 LYS N N 130.096 0.156 1 446 507 118 GLY H H 8.782 0.007 1 447 507 118 GLY CA C 44.711 0.469 1 448 507 118 GLY N N 112.775 0.156 1 449 635 123 SER CA C 56.722 0.469 1 450 635 123 SER CB C 66.538 0.586 1 451 636 124 ALA H H 9.336 0.007 1 452 636 124 ALA CA C 55.221 0.469 1 453 636 124 ALA CB C 17.56 0.586 1 454 636 124 ALA N N 123.227 0.156 1 455 637 125 GLU H H 8.625 0.007 1 456 637 125 GLU CA C 60.168 0.469 1 457 637 125 GLU CB C 28.603 0.586 1 458 637 125 GLU N N 117.715 0.156 1 459 638 126 ASP H H 7.985 0.007 1 460 638 126 ASP CA C 57.483 0.469 1 461 638 126 ASP CB C 41.108 0.586 1 462 638 126 ASP N N 119.439 0.156 1 463 639 127 LEU CA C 57.556 0.469 1 464 640 128 SER H H 8.044 0.007 1 465 640 128 SER CA C 61.14 0.469 1 466 640 128 SER CB C 64.029 0.586 1 467 640 128 SER N N 111.466 0.156 1 468 641 129 LYS H H 7.077 0.007 1 469 641 129 LYS CA C 56.566 0.469 1 470 641 129 LYS CB C 33.468 0.586 1 471 641 129 LYS N N 120.065 0.156 1 472 642 130 GLN H H 7.746 0.007 1 473 642 130 GLN CA C 53.435 0.469 1 474 642 130 GLN CB C 31.182 0.586 1 475 642 130 GLN N N 116.066 0.156 1 476 643 131 THR H H 8.609 0.007 1 477 643 131 THR CA C 61.154 0.469 1 478 643 131 THR CB C 70.555 0.586 1 479 643 131 THR N N 106.392 0.156 1 480 644 132 GLU H H 7.417 0.007 1 481 644 132 GLU CA C 59.257 0.469 1 482 644 132 GLU CB C 30.554 0.586 1 483 644 132 GLU N N 124.76 0.156 1 484 645 133 ILE H H 9.786 0.007 1 485 645 133 ILE CA C 60.865 0.469 1 486 645 133 ILE CB C 38.163 0.586 1 487 645 133 ILE N N 121.947 0.156 1 488 646 134 ALA H H 7.93 0.007 1 489 646 134 ALA CA C 51.412 0.469 1 490 646 134 ALA CB C 21.111 0.586 1 491 646 134 ALA N N 129.936 0.156 1 492 647 135 TYR H H 6.421 0.007 1 493 647 135 TYR CA C 54.338 0.469 1 494 647 135 TYR CB C 39.315 0.586 1 495 647 135 TYR N N 111.56 0.156 1 496 648 136 GLY H H 6.789 0.007 1 497 648 136 GLY CA C 45.026 0.469 1 498 648 136 GLY N N 100.564 0.156 1 499 649 137 THR H H 6.416 0.007 1 500 649 137 THR CA C 60.37 0.469 1 501 649 137 THR CB C 72.124 0.586 1 502 649 137 THR N N 104.758 0.156 1 503 650 138 LEU H H 9.558 0.007 1 504 650 138 LEU CA C 55.928 0.469 1 505 650 138 LEU CB C 42.9 0.586 1 506 650 138 LEU N N 124.493 0.156 1 507 651 139 ASP H H 9.5 0.007 1 508 651 139 ASP CA C 55.358 0.469 1 509 651 139 ASP CB C 41.741 0.586 1 510 651 139 ASP N N 127.717 0.156 1 511 652 140 SER H H 7.871 0.007 1 512 652 140 SER CA C 59.175 0.469 1 513 652 140 SER CB C 61.544 0.586 1 514 652 140 SER N N 111.302 0.156 1 515 653 141 GLY H H 6.966 0.007 1 516 653 141 GLY CA C 44.287 0.469 1 517 653 141 GLY N N 104.128 0.156 1 518 654 142 SER H H 9.433 0.007 1 519 654 142 SER CA C 61.311 0.469 1 520 654 142 SER CB C 63.977 0.586 1 521 654 142 SER N N 116.253 0.156 1 522 655 143 THR H H 9.125 0.007 1 523 655 143 THR CA C 68.257 0.469 1 524 655 143 THR CB C 65.816 0.586 1 525 655 143 THR N N 128.828 0.156 1 526 656 144 LYS H H 9.715 0.007 1 527 656 144 LYS CA C 61.355 0.469 1 528 656 144 LYS CB C 32.772 0.586 1 529 656 144 LYS N N 124.442 0.156 1 530 657 145 GLU H H 7.074 0.007 1 531 657 145 GLU CA C 58.321 0.469 1 532 657 145 GLU CB C 29.938 0.586 1 533 657 145 GLU N N 113.901 0.156 1 534 658 146 PHE H H 8.013 0.007 1 535 658 146 PHE CA C 61.093 0.469 1 536 658 146 PHE CB C 38.546 0.586 1 537 658 146 PHE N N 120.015 0.156 1 538 659 147 PHE H H 7.387 0.007 1 539 659 147 PHE CA C 63.645 0.469 1 540 659 147 PHE CB C 40.366 0.586 1 541 659 147 PHE N N 116.303 0.156 1 542 660 148 ARG H H 7.496 0.007 1 543 660 148 ARG CA C 57.994 0.469 1 544 660 148 ARG CB C 30.008 0.586 1 545 660 148 ARG N N 118.938 0.156 1 546 661 149 ARG H H 7.101 0.007 1 547 661 149 ARG CA C 55.189 0.469 1 548 661 149 ARG CB C 30.624 0.586 1 549 661 149 ARG N N 111.505 0.156 1 550 662 150 SER H H 6.919 0.007 1 551 662 150 SER CA C 60.463 0.469 1 552 662 150 SER CB C 63.387 0.586 1 553 662 150 SER N N 114.388 0.156 1 554 663 151 LYS H H 8.842 0.007 1 555 663 151 LYS CA C 55.062 0.469 1 556 663 151 LYS CB C 31.968 0.586 1 557 663 151 LYS N N 125.039 0.156 1 558 664 152 ILE H H 8.121 0.007 1 559 664 152 ILE CA C 60.697 0.469 1 560 664 152 ILE CB C 37.308 0.586 1 561 664 152 ILE N N 124.627 0.156 1 562 665 153 ALA H H 8.709 0.007 1 563 665 153 ALA CA C 56.699 0.469 1 564 665 153 ALA CB C 18.084 0.586 1 565 665 153 ALA N N 131.859 0.156 1 566 666 154 VAL H H 8.112 0.007 1 567 666 154 VAL CA C 66.292 0.469 1 568 666 154 VAL CB C 31.444 0.586 1 569 666 154 VAL N N 116.457 0.156 1 570 667 155 PHE H H 6.292 0.007 1 571 667 155 PHE CA C 57.551 0.469 1 572 667 155 PHE CB C 35.825 0.586 1 573 667 155 PHE N N 119.76 0.156 1 574 668 156 ASP H H 8.854 0.007 1 575 668 156 ASP CA C 56.948 0.469 1 576 668 156 ASP CB C 40.919 0.586 1 577 668 156 ASP N N 121.94 0.156 1 578 669 157 LYS H H 8.491 0.007 1 579 669 157 LYS CA C 59.99 0.469 1 580 669 157 LYS CB C 31.794 0.586 1 581 669 157 LYS N N 122.562 0.156 1 582 670 158 MET H H 8.124 0.007 1 583 670 158 MET CA C 58.957 0.469 1 584 670 158 MET CB C 34.189 0.586 1 585 670 158 MET N N 118.959 0.156 1 586 671 159 TRP H H 9.304 0.007 1 587 671 159 TRP HE1 H 10.242 0.007 1 588 671 159 TRP CA C 59.854 0.469 1 589 671 159 TRP CB C 30.658 0.586 1 590 671 159 TRP N N 121.928 0.156 1 591 671 159 TRP NE1 N 127.923 0.156 1 592 672 160 THR H H 8.682 0.007 1 593 672 160 THR CA C 67.113 0.469 1 594 672 160 THR CB C 68.637 0.586 1 595 672 160 THR N N 113.751 0.156 1 596 673 161 TYR H H 7.676 0.007 1 597 673 161 TYR CA C 60.883 0.469 1 598 673 161 TYR CB C 37.445 0.586 1 599 673 161 TYR N N 121.195 0.156 1 600 674 162 MET H H 8.605 0.007 1 601 674 162 MET CA C 59.925 0.469 1 602 674 162 MET CB C 33.974 0.586 1 603 674 162 MET N N 119.87 0.156 1 604 675 163 ARG H H 8.343 0.007 1 605 675 163 ARG CA C 58.073 0.469 1 606 675 163 ARG CB C 28.474 0.586 1 607 675 163 ARG N N 113.935 0.156 1 608 676 164 SER H H 6.723 0.007 1 609 676 164 SER CA C 57.824 0.469 1 610 676 164 SER CB C 64.814 0.586 1 611 676 164 SER N N 111.364 0.156 1 612 677 165 ALA H H 6.827 0.007 1 613 677 165 ALA CA C 53.721 0.469 1 614 677 165 ALA CB C 18.712 0.586 1 615 677 165 ALA N N 126.413 0.156 1 616 678 166 GLU H H 8.132 0.007 1 617 678 166 GLU CA C 53.408 0.469 1 618 678 166 GLU CB C 32.368 0.586 1 619 678 166 GLU N N 121.768 0.156 1 620 679 167 PRO CA C 62.746 0.469 1 621 679 167 PRO CB C 34.618 0.586 1 622 680 168 SER H H 8.501 0.007 1 623 680 168 SER CA C 58.397 0.469 1 624 680 168 SER CB C 64.102 0.586 1 625 680 168 SER N N 111.832 0.156 1 626 681 169 VAL CA C 61.92 0.469 1 627 682 170 PHE H H 7.894 0.007 1 628 682 170 PHE CA C 57.853 0.469 1 629 682 170 PHE CB C 40.333 0.586 1 630 682 170 PHE N N 121.608 0.156 1 631 683 171 VAL H H 8.03 0.007 1 632 683 171 VAL CA C 59.297 0.469 1 633 683 171 VAL CB C 35.09 0.586 1 634 683 171 VAL N N 112.211 0.156 1 635 684 172 ARG H H 8.844 0.007 1 636 684 172 ARG CA C 58.389 0.469 1 637 684 172 ARG CB C 31.662 0.586 1 638 684 172 ARG N N 119.445 0.156 1 639 685 173 THR H H 7.261 0.007 1 640 685 173 THR CA C 59.342 0.469 1 641 685 173 THR CB C 73.153 0.586 1 642 685 173 THR N N 106.173 0.156 1 643 686 174 SER H H 9.459 0.007 1 644 686 174 SER CA C 61.661 0.469 1 645 686 174 SER N N 120.199 0.156 1 646 687 175 ALA H H 8.772 0.007 1 647 687 175 ALA CA C 55.121 0.469 1 648 687 175 ALA CB C 17.991 0.586 1 649 687 175 ALA N N 121.893 0.156 1 650 688 176 GLU CA C 59.246 0.469 1 651 688 176 GLU CB C 30.206 0.586 1 652 689 177 GLY H H 7.666 0.007 1 653 689 177 GLY CA C 47.482 0.469 1 654 689 177 GLY N N 109.421 0.156 1 655 690 178 VAL H H 8.017 0.007 1 656 690 178 VAL CA C 66.354 0.469 1 657 690 178 VAL N N 120.985 0.156 1 658 691 179 ALA H H 8.107 0.007 1 659 691 179 ALA CA C 55.061 0.469 1 660 691 179 ALA CB C 17.901 0.586 1 661 691 179 ALA N N 120.541 0.156 1 662 692 180 ARG H H 7.899 0.007 1 663 692 180 ARG CA C 59.841 0.469 1 664 692 180 ARG CB C 29.982 0.586 1 665 692 180 ARG N N 119.594 0.156 1 666 693 181 VAL H H 8.142 0.007 1 667 693 181 VAL CA C 66.784 0.469 1 668 693 181 VAL CB C 32.544 0.586 1 669 693 181 VAL N N 122.34 0.156 1 670 694 182 ARG H H 8.077 0.007 1 671 694 182 ARG CA C 60.876 0.469 1 672 694 182 ARG CB C 30.828 0.586 1 673 694 182 ARG N N 117.584 0.156 1 674 695 183 LYS H H 8.651 0.007 1 675 695 183 LYS CA C 57.668 0.469 1 676 695 183 LYS N N 118.256 0.156 1 677 696 184 SER H H 7.524 0.007 1 678 696 184 SER CA C 59.837 0.469 1 679 696 184 SER CB C 63.986 0.586 1 680 696 184 SER N N 112.243 0.156 1 681 697 185 LYS H H 8.629 0.007 1 682 697 185 LYS CA C 57.807 0.469 1 683 697 185 LYS CB C 29.829 0.586 1 684 697 185 LYS N N 119.124 0.156 1 685 698 186 GLY H H 8.195 0.007 1 686 698 186 GLY CA C 45.63 0.469 1 687 698 186 GLY N N 104.282 0.156 1 688 699 187 LYS H H 7.392 0.007 1 689 699 187 LYS CA C 55.648 0.469 1 690 699 187 LYS CB C 31.267 0.586 1 691 699 187 LYS N N 115.332 0.156 1 692 700 188 TYR H H 7.674 0.007 1 693 700 188 TYR CA C 57.584 0.469 1 694 700 188 TYR CB C 42.288 0.586 1 695 700 188 TYR N N 121.639 0.156 1 696 701 189 ALA H H 8.747 0.007 1 697 701 189 ALA CA C 50.164 0.469 1 698 701 189 ALA CB C 21.582 0.586 1 699 701 189 ALA N N 133.353 0.156 1 700 702 190 TYR H H 8.294 0.007 1 701 702 190 TYR CA C 54.218 0.469 1 702 702 190 TYR CB C 42.827 0.586 1 703 702 190 TYR N N 119.819 0.156 1 704 703 191 LEU H H 8.198 0.007 1 705 703 191 LEU CA C 53.377 0.469 1 706 703 191 LEU N N 129.248 0.156 1 707 704 192 LEU H H 8.442 0.007 1 708 704 192 LEU CA C 53.923 0.469 1 709 704 192 LEU CB C 42.001 0.586 1 710 704 192 LEU N N 121.945 0.156 1 711 705 193 GLU H H 10.067 0.007 1 712 705 193 GLU CA C 57.549 0.469 1 713 705 193 GLU CB C 28.882 0.586 1 714 705 193 GLU N N 124.452 0.156 1 715 706 194 SER H H 9.772 0.007 1 716 706 194 SER CA C 62.451 0.469 1 717 706 194 SER CB C 61.668 0.586 1 718 706 194 SER N N 119.728 0.156 1 719 707 195 THR H H 7.362 0.007 1 720 707 195 THR CA C 62.808 0.469 1 721 707 195 THR CB C 67.354 0.586 1 722 707 195 THR N N 111.285 0.156 1 723 708 196 MET H H 7.344 0.007 1 724 708 196 MET CA C 59.94 0.469 1 725 708 196 MET N N 122.116 0.156 1 726 709 197 ASN H H 8.151 0.007 1 727 709 197 ASN CA C 56.132 0.469 1 728 709 197 ASN CB C 39.587 0.586 1 729 709 197 ASN N N 118.471 0.156 1 730 710 198 GLU H H 8.98 0.007 1 731 710 198 GLU CA C 59.198 0.469 1 732 710 198 GLU CB C 29.909 0.586 1 733 710 198 GLU N N 115.66 0.156 1 734 711 199 TYR H H 7.324 0.007 1 735 711 199 TYR CA C 61.709 0.469 1 736 711 199 TYR CB C 38.19 0.586 1 737 711 199 TYR N N 117.55 0.156 1 738 712 200 ILE H H 7.851 0.007 1 739 712 200 ILE CA C 62.456 0.469 1 740 712 200 ILE CB C 37.67 0.586 1 741 712 200 ILE N N 118.506 0.156 1 742 713 201 GLU H H 8.262 0.007 1 743 713 201 GLU CA C 58.476 0.469 1 744 713 201 GLU CB C 29.508 0.586 1 745 713 201 GLU N N 118.908 0.156 1 746 714 202 GLN H H 6.943 0.007 1 747 714 202 GLN CA C 54.729 0.469 1 748 714 202 GLN CB C 28.923 0.586 1 749 714 202 GLN N N 111.802 0.156 1 750 715 203 ARG H H 7.52 0.007 1 751 715 203 ARG CA C 53.489 0.469 1 752 715 203 ARG CB C 32.888 0.586 1 753 715 203 ARG N N 119.789 0.156 1 754 716 204 LYS H H 9.125 0.007 1 755 716 204 LYS CA C 56.2 0.469 1 756 716 204 LYS N N 122.778 0.156 1 757 717 205 PRO CA C 63.565 0.469 1 758 717 205 PRO CB C 33.529 0.586 1 759 718 206 CYS H H 9.359 0.007 1 760 718 206 CYS CA C 56.132 0.469 1 761 718 206 CYS CB C 37.033 0.586 1 762 718 206 CYS N N 121.057 0.156 1 763 719 207 ASP H H 8.723 0.007 1 764 719 207 ASP CA C 53.301 0.469 1 765 719 207 ASP CB C 40.846 0.586 1 766 719 207 ASP N N 116.606 0.156 1 767 720 208 THR H H 7.83 0.007 1 768 720 208 THR CA C 60.014 0.469 1 769 720 208 THR CB C 72.457 0.586 1 770 720 208 THR N N 110.82 0.156 1 771 721 209 MET H H 8.966 0.007 1 772 721 209 MET CA C 54.811 0.469 1 773 721 209 MET CB C 37.112 0.586 1 774 721 209 MET N N 115.834 0.156 1 775 722 210 LYS H H 8.154 0.007 1 776 722 210 LYS CA C 54.794 0.469 1 777 722 210 LYS CB C 33.542 0.586 1 778 722 210 LYS N N 123.945 0.156 1 779 723 211 VAL H H 7.946 0.007 1 780 723 211 VAL CA C 59.991 0.469 1 781 723 211 VAL CB C 34.465 0.586 1 782 723 211 VAL N N 121.941 0.156 1 783 724 212 GLY H H 8.627 0.007 1 784 724 212 GLY CA C 45.245 0.469 1 785 724 212 GLY N N 112.879 0.156 1 786 725 213 GLY H H 8.133 0.007 1 787 725 213 GLY CA C 43.97 0.469 1 788 725 213 GLY N N 106.809 0.156 1 789 726 214 ASN H H 8.59 0.007 1 790 726 214 ASN CA C 52.005 0.469 1 791 726 214 ASN CB C 37.8 0.586 1 792 726 214 ASN N N 119.951 0.156 1 793 727 215 LEU H H 9.351 0.007 1 794 727 215 LEU CA C 56.317 0.469 1 795 727 215 LEU CB C 41.529 0.586 1 796 727 215 LEU N N 121.204 0.156 1 797 728 216 ASP H H 7.433 0.007 1 798 728 216 ASP CA C 52.207 0.469 1 799 728 216 ASP CB C 40.6 0.586 1 800 728 216 ASP N N 116.175 0.156 1 801 729 217 SER H H 7.763 0.007 1 802 729 217 SER CA C 57.559 0.469 1 803 729 217 SER CB C 63.983 0.586 1 804 729 217 SER N N 110.802 0.156 1 805 730 218 LYS H H 9.022 0.007 1 806 730 218 LYS CA C 55.184 0.469 1 807 730 218 LYS CB C 33.791 0.586 1 808 730 218 LYS N N 125.503 0.156 1 809 731 219 GLY H H 7.751 0.007 1 810 731 219 GLY CA C 44.877 0.469 1 811 731 219 GLY N N 105.902 0.156 1 812 732 220 TYR H H 7.133 0.007 1 813 732 220 TYR CA C 52.866 0.469 1 814 732 220 TYR CB C 40.379 0.586 1 815 732 220 TYR N N 116.774 0.156 1 816 733 221 GLY H H 8.096 0.007 1 817 733 221 GLY CA C 44.043 0.469 1 818 733 221 GLY N N 104.04 0.156 1 819 734 222 ILE H H 8.815 0.007 1 820 734 222 ILE CA C 61.181 0.469 1 821 734 222 ILE CB C 36.724 0.586 1 822 734 222 ILE N N 120.265 0.156 1 823 735 223 ALA H H 7.976 0.007 1 824 735 223 ALA CA C 49.966 0.469 1 825 735 223 ALA CB C 24.118 0.586 1 826 735 223 ALA N N 130.671 0.156 1 827 736 224 THR H H 8.723 0.007 1 828 736 224 THR CA C 57.39 0.469 1 829 736 224 THR CB C 68.912 0.586 1 830 736 224 THR N N 110.991 0.156 1 831 737 225 PRO CA C 61.802 0.469 1 832 737 225 PRO CB C 31.68 0.586 1 833 738 226 LYS H H 9.404 0.007 1 834 738 226 LYS CA C 57.188 0.469 1 835 738 226 LYS CB C 31.244 0.586 1 836 738 226 LYS N N 124.01 0.156 1 837 739 227 GLY H H 9.312 0.007 1 838 739 227 GLY CA C 45.124 0.469 1 839 739 227 GLY N N 111.325 0.156 1 840 740 228 SER H H 7.244 0.007 1 841 740 228 SER CA C 58.509 0.469 1 842 740 228 SER CB C 64.424 0.586 1 843 740 228 SER N N 111.957 0.156 1 844 741 229 SER H H 9.398 0.007 1 845 741 229 SER CA C 60.513 0.469 1 846 741 229 SER CB C 62.909 0.586 1 847 741 229 SER N N 126.624 0.156 1 848 742 230 LEU H H 8.67 0.007 1 849 742 230 LEU CA C 55.195 0.469 1 850 742 230 LEU CB C 42.899 0.586 1 851 742 230 LEU N N 120.446 0.156 1 852 743 231 ARG H H 6.855 0.007 1 853 743 231 ARG CA C 61.71 0.469 1 854 743 231 ARG CB C 30.98 0.586 1 855 743 231 ARG N N 119.277 0.156 1 856 744 232 THR H H 9.145 0.007 1 857 744 232 THR CA C 68.573 0.469 1 858 744 232 THR CB C 66.641 0.586 1 859 744 232 THR N N 116.134 0.156 1 860 745 233 PRO CA C 66.612 0.469 1 861 745 233 PRO CB C 31.159 0.586 1 862 746 234 VAL H H 8.196 0.007 1 863 746 234 VAL CA C 66.769 0.469 1 864 746 234 VAL CB C 31.37 0.586 1 865 746 234 VAL N N 116.082 0.156 1 866 747 235 ASN H H 7.807 0.007 1 867 747 235 ASN CA C 57.633 0.469 1 868 747 235 ASN CB C 38.972 0.586 1 869 747 235 ASN N N 120.043 0.156 1 870 748 236 LEU H H 8.232 0.007 1 871 748 236 LEU CA C 57.842 0.469 1 872 748 236 LEU CB C 41.873 0.586 1 873 748 236 LEU N N 116.706 0.156 1 874 749 237 ALA H H 8.076 0.007 1 875 749 237 ALA CA C 55.218 0.469 1 876 749 237 ALA CB C 18.907 0.586 1 877 749 237 ALA N N 121.441 0.156 1 878 750 238 VAL H H 8.28 0.007 1 879 750 238 VAL CA C 68.453 0.469 1 880 750 238 VAL CB C 31.855 0.586 1 881 750 238 VAL N N 118.638 0.156 1 882 751 239 LEU H H 8.039 0.007 1 883 751 239 LEU CA C 58.547 0.469 1 884 751 239 LEU CB C 41.737 0.586 1 885 751 239 LEU N N 119.586 0.156 1 886 752 240 LYS H H 8.067 0.007 1 887 752 240 LYS CA C 58.746 0.469 1 888 752 240 LYS CB C 31.264 0.586 1 889 752 240 LYS N N 120.613 0.156 1 890 753 241 LEU H H 8.607 0.007 1 891 753 241 LEU CA C 57.896 0.469 1 892 753 241 LEU CB C 41.736 0.586 1 893 753 241 LEU N N 118.307 0.156 1 894 754 242 SER H H 8.45 0.007 1 895 754 242 SER CA C 60.986 0.469 1 896 754 242 SER CB C 63.117 0.586 1 897 754 242 SER N N 113.928 0.156 1 898 755 243 GLU H H 8.386 0.007 1 899 755 243 GLU CA C 59.282 0.469 1 900 755 243 GLU CB C 29.413 0.586 1 901 755 243 GLU N N 122.831 0.156 1 902 756 244 GLN H H 8.266 0.007 1 903 756 244 GLN CA C 56.332 0.469 1 904 756 244 GLN CB C 29.679 0.586 1 905 756 244 GLN N N 114.486 0.156 1 906 757 245 GLY H H 7.822 0.007 1 907 757 245 GLY CA C 45.969 0.469 1 908 757 245 GLY N N 106.922 0.156 1 909 758 246 VAL H H 8.038 0.007 1 910 758 246 VAL CA C 65.811 0.469 1 911 758 246 VAL CB C 32.333 0.586 1 912 758 246 VAL N N 121.023 0.156 1 913 759 247 LEU H H 7.188 0.007 1 914 759 247 LEU CA C 58.389 0.469 1 915 759 247 LEU CB C 38.852 0.586 1 916 759 247 LEU N N 115.806 0.156 1 917 760 248 ASP H H 7.75 0.007 1 918 760 248 ASP CA C 57.561 0.469 1 919 760 248 ASP CB C 40.462 0.586 1 920 760 248 ASP N N 120.478 0.156 1 921 761 249 LYS H H 7.766 0.007 1 922 761 249 LYS CA C 59.957 0.469 1 923 761 249 LYS CB C 32.315 0.586 1 924 761 249 LYS N N 120.665 0.156 1 925 762 250 LEU H H 8.664 0.007 1 926 762 250 LEU CA C 58.055 0.469 1 927 762 250 LEU CB C 43.513 0.586 1 928 762 250 LEU N N 119.746 0.156 1 929 763 251 LYS H H 8.329 0.007 1 930 763 251 LYS CA C 59.956 0.469 1 931 763 251 LYS CB C 30.086 0.586 1 932 763 251 LYS N N 121.781 0.156 1 933 764 252 ASN H H 8.275 0.007 1 934 764 252 ASN CA C 56.71 0.469 1 935 764 252 ASN CB C 38.088 0.586 1 936 764 252 ASN N N 117.673 0.156 1 937 765 253 LYS H H 8.105 0.007 1 938 765 253 LYS CA C 59.331 0.469 1 939 765 253 LYS CB C 33.524 0.586 1 940 765 253 LYS N N 118.976 0.156 1 941 766 254 TRP H H 7.743 0.007 1 942 766 254 TRP HE1 H 10.873 0.007 1 943 766 254 TRP CA C 58.958 0.469 1 944 766 254 TRP CB C 30.761 0.586 1 945 766 254 TRP N N 115.363 0.156 1 946 766 254 TRP NE1 N 130.037 0.156 1 947 767 255 TRP H H 8.983 0.007 1 948 767 255 TRP HE1 H 10.338 0.007 1 949 767 255 TRP CA C 61.025 0.469 1 950 767 255 TRP CB C 30.429 0.586 1 951 767 255 TRP N N 120.263 0.156 1 952 767 255 TRP NE1 N 127.259 0.156 1 953 768 256 TYR H H 7.278 0.007 1 954 768 256 TYR CA C 59.148 0.469 1 955 768 256 TYR CB C 38.85 0.586 1 956 768 256 TYR N N 118.678 0.156 1 957 769 257 ASP H H 8.554 0.007 1 958 769 257 ASP CA C 55.192 0.469 1 959 769 257 ASP CB C 40.529 0.586 1 960 769 257 ASP N N 123.321 0.156 1 961 770 258 LYS H H 8.08 0.007 1 962 770 258 LYS CA C 55.731 0.469 1 963 770 258 LYS CB C 32.766 0.586 1 964 770 258 LYS N N 120.237 0.156 1 965 771 259 GLY H H 8.286 0.007 1 966 771 259 GLY CA C 46.421 0.469 1 967 771 259 GLY N N 108.674 0.156 1 968 772 260 GLU H H 8.497 0.007 1 969 772 260 GLU CA C 57.151 0.469 1 970 772 260 GLU CB C 31.937 0.586 1 971 772 260 GLU N N 119.425 0.156 1 972 773 261 CYS H H 8.416 0.007 1 973 773 261 CYS CA C 53.419 0.469 1 974 773 261 CYS CB C 39.403 0.586 1 975 773 261 CYS N N 116.785 0.156 1 976 774 262 GLY H H 8.285 0.007 1 977 774 262 GLY CA C 45.376 0.469 1 978 774 262 GLY N N 110.83 0.156 1 979 775 263 ALA H H 7.948 0.007 1 980 775 263 ALA CA C 53.72 0.469 1 981 775 263 ALA CB C 20.081 0.586 1 982 775 263 ALA N N 129.277 0.156 1 stop_ save_