data_28110 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and ILV methyl assignments for REC3 domain of SpCas9 ; _BMRB_accession_number 28110 _BMRB_flat_file_name bmr28110.str _Entry_type original _Submission_date 2020-03-27 _Accession_date 2020-03-27 _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 'De Paula' Viviane . . 2 Sgourakis Nikolaos . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 171 "13C chemical shifts" 304 "15N chemical shifts" 86 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-02 original BMRB . stop_ _Original_release_date 2020-03-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone and ILV methyl assignments for REC3 domain of SpCas9 ; _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 'De Paula' Viviane . . 2 Sgourakis Nikolaos . . 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 REC3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label REC3 $REC3_domain 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_REC3_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common REC3_domain _Molecular_mass . _Mol_thiol_state 'all free' _Details 'The first residue with number 1 is in reality the 506th residue.' ############################## # Polymer residue sequence # ############################## _Residue_count 207 _Mol_residue_sequence ; KVLPKHSLLYEYFTVYNELT KVKYVTEGMRKPAFLSGEQK KAIVDLLFKTNRKVTVKQLK EDYFKKIECFDSVEISGVED RFNASLGTYHDLLKIIKDKD FLDNEENEDILEDIVLTLTL FEDREMIEERLKTYAHLFDD KVMKQLKRRRYTGWGRLSRK LINGIRDKQSGKTILDFLKS DGFANRNFMQLIHDDSLTFK EDIQKAQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 506 LYS 2 507 VAL 3 508 LEU 4 509 PRO 5 510 LYS 6 511 HIS 7 512 SER 8 513 LEU 9 514 LEU 10 515 TYR 11 516 GLU 12 517 TYR 13 518 PHE 14 519 THR 15 520 VAL 16 521 TYR 17 522 ASN 18 523 GLU 19 524 LEU 20 525 THR 21 526 LYS 22 527 VAL 23 528 LYS 24 529 TYR 25 530 VAL 26 531 THR 27 532 GLU 28 533 GLY 29 534 MET 30 535 ARG 31 536 LYS 32 537 PRO 33 538 ALA 34 539 PHE 35 540 LEU 36 541 SER 37 542 GLY 38 543 GLU 39 544 GLN 40 545 LYS 41 546 LYS 42 547 ALA 43 548 ILE 44 549 VAL 45 550 ASP 46 551 LEU 47 552 LEU 48 553 PHE 49 554 LYS 50 555 THR 51 556 ASN 52 557 ARG 53 558 LYS 54 559 VAL 55 560 THR 56 561 VAL 57 562 LYS 58 563 GLN 59 564 LEU 60 565 LYS 61 566 GLU 62 567 ASP 63 568 TYR 64 569 PHE 65 570 LYS 66 571 LYS 67 572 ILE 68 573 GLU 69 574 CYS 70 575 PHE 71 576 ASP 72 577 SER 73 578 VAL 74 579 GLU 75 580 ILE 76 581 SER 77 582 GLY 78 583 VAL 79 584 GLU 80 585 ASP 81 586 ARG 82 587 PHE 83 588 ASN 84 589 ALA 85 590 SER 86 591 LEU 87 592 GLY 88 593 THR 89 594 TYR 90 595 HIS 91 596 ASP 92 597 LEU 93 598 LEU 94 599 LYS 95 600 ILE 96 601 ILE 97 602 LYS 98 603 ASP 99 604 LYS 100 605 ASP 101 606 PHE 102 607 LEU 103 608 ASP 104 609 ASN 105 610 GLU 106 611 GLU 107 612 ASN 108 613 GLU 109 614 ASP 110 615 ILE 111 616 LEU 112 617 GLU 113 618 ASP 114 619 ILE 115 620 VAL 116 621 LEU 117 622 THR 118 623 LEU 119 624 THR 120 625 LEU 121 626 PHE 122 627 GLU 123 628 ASP 124 629 ARG 125 630 GLU 126 631 MET 127 632 ILE 128 633 GLU 129 634 GLU 130 635 ARG 131 636 LEU 132 637 LYS 133 638 THR 134 639 TYR 135 640 ALA 136 641 HIS 137 642 LEU 138 643 PHE 139 644 ASP 140 645 ASP 141 646 LYS 142 647 VAL 143 648 MET 144 649 LYS 145 650 GLN 146 651 LEU 147 652 LYS 148 653 ARG 149 654 ARG 150 655 ARG 151 656 TYR 152 657 THR 153 658 GLY 154 659 TRP 155 660 GLY 156 661 ARG 157 662 LEU 158 663 SER 159 664 ARG 160 665 LYS 161 666 LEU 162 667 ILE 163 668 ASN 164 669 GLY 165 670 ILE 166 671 ARG 167 672 ASP 168 673 LYS 169 674 GLN 170 675 SER 171 676 GLY 172 677 LYS 173 678 THR 174 679 ILE 175 680 LEU 176 681 ASP 177 682 PHE 178 683 LEU 179 684 LYS 180 685 SER 181 686 ASP 182 687 GLY 183 688 PHE 184 689 ALA 185 690 ASN 186 691 ARG 187 692 ASN 188 693 PHE 189 694 MET 190 695 GLN 191 696 LEU 192 697 ILE 193 698 HIS 194 699 ASP 195 700 ASP 196 701 SER 197 702 LEU 198 703 THR 199 704 PHE 200 705 LYS 201 706 GLU 202 707 ASP 203 708 ILE 204 709 GLN 205 710 LYS 206 711 ALA 207 712 GLN 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 $REC3_domain 'Streptococcus pyogenes' 1314 Bacteria . Streptococcus pyogenes 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 $REC3_domain 'recombinant technology' . Escherichia coli . pET 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 $REC3_domain 0.7 mM '[U-2H; U-15N; U-13C; ILV]' Tris 20 mM 'natural abundance' KCl 200 mM 'natural abundance' glycerol-d8 5 % 'natural abundance' TCEP 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $REC3_domain 0.5 mM '[U-15N; U-2H; U-13C-all methyl carbons]' Tris 20 mM 'natural abundance' KCl 200 mM 'natural abundance' glycerol-d8 5 % 'natural abundance' TCEP 1 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $REC3_domain 0.3 mM '[U-15N; U-2H; U-13C; IL(CD2)V(CG2)]' Tris 20 mM 'natural abundance' KCl 200 mM 'natural abundance' glycerol-d8 5 % 'natural abundance' TCEP 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CCPN _Saveframe_category software _Name CCPN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . 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_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(COCA)CB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_2 save_ save_2D_1H-15N_TROSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_2 save_ save_2D_1H-13C_SOFAST_HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C SOFAST HMQC' _Sample_label $sample_1 save_ save_2D_1H-15N_SOFAST_HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N SOFAST HMQC' _Sample_label $sample_2 save_ save_3D_Hm-CmHm_SOFAST_NOESY_HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Hm-CmHm SOFAST NOESY HMQC' _Sample_label $sample_1 save_ save_3D_Cm-CmHm_SOFAST_NOESY_HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Cm-CmHm SOFAST NOESY HMQC' _Sample_label $sample_1 save_ save_3D_Hn-CmHm_SOFAST_NOESY_HMQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Hn-CmHm SOFAST NOESY HMQC' _Sample_label $sample_1 save_ save_3D_N-CmHm_SOFAST_NOESY_HMQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D N-CmHm SOFAST NOESY HMQC' _Sample_label $sample_1 save_ save_2D_1H-13C_SOFAST_HMQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C SOFAST HMQC' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '20mM Tris pH7.5, 200mM KCl, 5% glycerol-d8, 1mM TCEP' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 7.5 . 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 DSS C 13 'methyl protons' ppm 0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCA' '3D HNCO' '3D HN(COCA)CB' '2D 1H-15N TROSY' '2D 1H-13C SOFAST HMQC' '2D 1H-15N SOFAST HMQC' '3D Hm-CmHm SOFAST NOESY HMQC' '3D Cm-CmHm SOFAST NOESY HMQC' '3D Hn-CmHm SOFAST NOESY HMQC' '3D N-CmHm SOFAST NOESY HMQC' stop_ loop_ _Sample_label $sample_2 $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name REC3 _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 1 507 2 VAL HG1 H 0.695 0.000 1 2 507 2 VAL HG2 H 0.793 0.000 1 3 507 2 VAL CG1 C 22.342 0.006 1 4 507 2 VAL CG2 C 18.464 0.006 1 5 508 3 LEU HD1 H 0.799 0.000 1 6 508 3 LEU HD2 H 1.126 0.002 1 7 508 3 LEU CD1 C 26.642 0.000 1 8 508 3 LEU CD2 C 24.195 0.000 1 9 513 8 LEU HD1 H 0.973 0.001 1 10 513 8 LEU HD2 H 1.014 0.001 1 11 513 8 LEU CD1 C 26.831 0.000 1 12 513 8 LEU CD2 C 25.553 0.000 1 13 514 9 LEU HD1 H 0.959 0.000 1 14 514 9 LEU HD2 H 0.935 0.002 1 15 514 9 LEU CD1 C 23.772 0.008 1 16 514 9 LEU CD2 C 26.198 0.000 1 17 520 15 VAL HG1 H -0.588 0.000 1 18 520 15 VAL HG2 H 0.426 0.001 1 19 520 15 VAL CG1 C 19.506 0.000 1 20 520 15 VAL CG2 C 23.482 0.000 1 21 524 19 LEU HD1 H 0.322 0.001 1 22 524 19 LEU HD2 H 0.507 0.001 1 23 524 19 LEU CD1 C 25.755 0.000 1 24 524 19 LEU CD2 C 23.999 0.000 1 25 527 22 VAL HG1 H 1.167 0.002 1 26 527 22 VAL HG2 H 1.345 0.002 1 27 527 22 VAL CG1 C 21.438 0.000 1 28 527 22 VAL CG2 C 23.898 0.000 1 29 528 23 LYS H H 8.384 0.005 1 30 528 23 LYS CA C 52.922 0.000 1 31 528 23 LYS CB C 34.800 0.000 1 32 528 23 LYS N N 123.788 0.000 1 33 529 24 TYR H H 9.004 0.000 1 34 529 24 TYR C C 172.358 0.000 1 35 529 24 TYR CA C 53.235 0.000 1 36 529 24 TYR CB C 41.740 0.000 1 37 529 24 TYR N N 117.114 0.001 1 38 530 25 VAL H H 8.227 0.004 1 39 530 25 VAL HG1 H 0.763 0.002 1 40 530 25 VAL HG2 H 0.772 0.001 1 41 530 25 VAL C C 172.805 0.000 1 42 530 25 VAL CA C 59.283 0.000 1 43 530 25 VAL CB C 34.995 0.000 1 44 530 25 VAL CG1 C 19.728 0.000 1 45 530 25 VAL CG2 C 21.373 0.000 1 46 530 25 VAL N N 117.220 0.000 1 47 531 26 THR H H 7.450 0.001 1 48 531 26 THR C C 173.972 0.000 1 49 531 26 THR CA C 58.124 0.000 1 50 531 26 THR CB C 69.891 0.000 1 51 531 26 THR N N 121.158 0.001 1 52 532 27 GLU H H 8.472 0.000 1 53 532 27 GLU CA C 56.839 0.000 1 54 532 27 GLU CB C 27.925 0.000 1 55 532 27 GLU N N 121.951 0.000 1 56 538 33 ALA H H 8.438 0.000 1 57 538 33 ALA C C 176.314 0.000 1 58 538 33 ALA CA C 48.503 0.000 1 59 538 33 ALA CB C 21.114 0.000 1 60 538 33 ALA N N 124.701 0.001 1 61 539 34 PHE H H 7.997 0.000 1 62 539 34 PHE C C 177.303 0.000 1 63 539 34 PHE CA C 55.919 0.000 1 64 539 34 PHE CB C 39.198 0.000 1 65 539 34 PHE N N 116.310 0.000 1 66 540 35 LEU H H 8.794 0.004 1 67 540 35 LEU HD1 H 0.985 0.002 1 68 540 35 LEU HD2 H 0.921 0.002 1 69 540 35 LEU CA C 53.235 0.000 1 70 540 35 LEU CD1 C 27.258 0.000 1 71 540 35 LEU CD2 C 23.216 0.000 1 72 540 35 LEU N N 118.213 0.000 1 73 547 42 ALA H H 7.586 0.000 1 74 547 42 ALA C C 179.745 0.000 1 75 547 42 ALA CA C 53.423 0.000 1 76 547 42 ALA CB C 17.287 0.000 1 77 547 42 ALA N N 119.468 0.001 1 78 548 43 ILE H H 8.266 0.000 1 79 548 43 ILE HD1 H 0.229 0.003 1 80 548 43 ILE CA C 64.265 0.000 1 81 548 43 ILE CB C 36.227 0.000 1 82 548 43 ILE CD1 C 16.112 0.000 1 83 548 43 ILE N N 118.583 0.000 1 84 549 44 VAL HG1 H 0.790 0.001 1 85 549 44 VAL HG2 H 0.170 0.002 1 86 549 44 VAL CG1 C 21.141 0.004 1 87 549 44 VAL CG2 C 23.509 0.000 1 88 551 46 LEU HD1 H 1.017 0.000 1 89 551 46 LEU HD2 H 0.935 0.001 1 90 551 46 LEU CD1 C 24.831 0.004 1 91 551 46 LEU CD2 C 23.494 0.000 1 92 552 47 LEU HD1 H 0.790 0.001 1 93 552 47 LEU HD2 H 0.767 0.001 1 94 552 47 LEU CD1 C 25.668 0.006 1 95 552 47 LEU CD2 C 23.513 0.000 1 96 555 50 THR H H 6.942 0.000 1 97 555 50 THR CA C 60.599 0.000 1 98 555 50 THR CB C 68.788 0.000 1 99 555 50 THR N N 106.196 0.001 1 100 556 51 ASN H H 7.781 0.000 1 101 556 51 ASN CA C 50.846 0.000 1 102 556 51 ASN CB C 41.027 0.000 1 103 556 51 ASN N N 120.895 0.001 1 104 557 52 ARG H H 8.275 0.000 1 105 557 52 ARG C C 177.032 0.000 1 106 557 52 ARG CA C 58.312 0.000 1 107 557 52 ARG N N 120.914 0.001 1 108 558 53 LYS H H 7.893 0.000 1 109 558 53 LYS C C 174.687 0.000 1 110 558 53 LYS CA C 52.045 0.000 1 111 558 53 LYS CB C 32.011 0.000 1 112 558 53 LYS N N 117.160 0.000 1 113 559 54 VAL H H 8.659 0.002 1 114 559 54 VAL HG1 H 0.499 0.001 1 115 559 54 VAL HG2 H -0.409 0.002 1 116 559 54 VAL C C 176.107 0.000 1 117 559 54 VAL CA C 59.628 0.000 1 118 559 54 VAL CB C 32.141 0.000 1 119 559 54 VAL CG1 C 21.396 0.015 1 120 559 54 VAL CG2 C 20.721 0.000 1 121 559 54 VAL N N 123.901 0.008 1 122 560 55 THR H H 8.405 0.000 1 123 560 55 THR C C 175.181 0.000 1 124 560 55 THR CA C 58.134 0.000 1 125 560 55 THR CB C 70.007 0.000 1 126 560 55 THR N N 116.520 0.000 1 127 561 56 VAL H H 8.336 0.002 1 128 561 56 VAL HG1 H 0.986 0.003 1 129 561 56 VAL HG2 H 0.637 0.002 1 130 561 56 VAL C C 177.319 0.000 1 131 561 56 VAL CA C 65.456 0.000 1 132 561 56 VAL CB C 29.741 0.000 1 133 561 56 VAL CG1 C 21.609 0.000 1 134 561 56 VAL CG2 C 24.633 0.000 1 135 561 56 VAL N N 121.276 0.000 1 136 562 57 LYS H H 8.347 0.000 1 137 562 57 LYS C C 178.260 0.000 1 138 562 57 LYS CA C 58.907 0.000 1 139 562 57 LYS CB C 31.038 0.000 1 140 562 57 LYS N N 121.620 0.000 1 141 563 58 GLN H H 7.819 0.000 1 142 563 58 GLN C C 179.026 0.000 1 143 563 58 GLN CA C 57.340 0.000 1 144 563 58 GLN CB C 27.600 0.000 1 145 563 58 GLN N N 117.510 0.000 1 146 564 59 LEU H H 7.956 0.006 1 147 564 59 LEU HD1 H 0.958 0.001 1 148 564 59 LEU HD2 H 1.239 0.001 1 149 564 59 LEU C C 178.867 0.000 1 150 564 59 LEU CA C 56.933 0.000 1 151 564 59 LEU CB C 40.832 0.000 1 152 564 59 LEU CD1 C 24.069 0.000 1 153 564 59 LEU CD2 C 26.623 0.000 1 154 564 59 LEU N N 119.931 0.000 1 155 565 60 LYS H H 8.809 0.000 1 156 565 60 LYS C C 177.957 0.000 1 157 565 60 LYS CA C 60.129 0.000 1 158 565 60 LYS CB C 31.557 0.000 1 159 565 60 LYS N N 117.708 0.000 1 160 566 61 GLU H H 8.734 0.000 1 161 566 61 GLU CA C 57.278 0.000 1 162 566 61 GLU CB C 29.222 0.000 1 163 566 61 GLU N N 117.211 0.001 1 164 571 66 LYS H H 9.236 0.000 1 165 571 66 LYS C C 176.011 0.000 1 166 571 66 LYS CA C 58.656 0.000 1 167 571 66 LYS N N 112.908 0.000 1 168 572 67 ILE H H 8.615 0.000 1 169 572 67 ILE HD1 H 0.720 0.002 1 170 572 67 ILE C C 176.857 0.000 1 171 572 67 ILE CA C 63.826 0.000 1 172 572 67 ILE CB C 36.940 0.000 1 173 572 67 ILE CD1 C 8.866 0.020 1 174 572 67 ILE N N 119.052 0.000 1 175 573 68 GLU H H 8.038 0.000 1 176 573 68 GLU C C 178.930 0.000 1 177 573 68 GLU CA C 57.748 0.000 1 178 573 68 GLU CB C 30.195 0.000 1 179 573 68 GLU N N 117.178 0.000 1 180 575 70 PHE H H 8.264 0.000 1 181 575 70 PHE C C 175.979 0.000 1 182 575 70 PHE CA C 53.831 0.000 1 183 575 70 PHE CB C 37.524 0.000 1 184 575 70 PHE N N 118.820 0.000 1 185 576 71 ASP H H 9.002 0.000 1 186 576 71 ASP C C 175.979 0.000 1 187 576 71 ASP CA C 54.802 0.000 1 188 576 71 ASP CB C 40.378 0.000 1 189 576 71 ASP N N 123.102 0.001 1 190 577 72 SER H H 7.814 0.000 1 191 577 72 SER C C 172.661 0.000 1 192 577 72 SER CA C 55.554 0.000 1 193 577 72 SER CB C 62.885 0.000 1 194 577 72 SER N N 111.193 0.001 1 195 578 73 VAL H H 8.315 0.000 1 196 578 73 VAL HG1 H 0.641 0.002 1 197 578 73 VAL HG2 H 0.497 0.002 1 198 578 73 VAL C C 172.517 0.000 1 199 578 73 VAL CA C 59.032 0.000 1 200 578 73 VAL CB C 32.789 0.000 1 201 578 73 VAL CG1 C 20.154 0.000 1 202 578 73 VAL CG2 C 21.644 0.000 1 203 578 73 VAL N N 121.774 0.001 1 204 579 74 GLU H H 8.350 0.006 1 205 579 74 GLU C C 175.867 0.000 1 206 579 74 GLU CA C 52.953 0.000 1 207 579 74 GLU CB C 29.611 0.000 1 208 579 74 GLU N N 124.077 0.000 1 209 580 75 ILE H H 8.734 0.002 1 210 580 75 ILE HD1 H 0.802 0.003 1 211 580 75 ILE C C 175.086 0.000 1 212 580 75 ILE CA C 56.526 0.000 1 213 580 75 ILE CB C 37.719 0.000 1 214 580 75 ILE CD1 C 11.919 0.000 1 215 580 75 ILE N N 125.373 0.007 1 216 581 76 SER H H 9.352 0.005 1 217 581 76 SER CA C 55.429 0.000 1 218 581 76 SER CB C 64.453 0.000 1 219 581 76 SER N N 121.965 0.003 1 220 582 77 GLY H H 8.818 0.000 1 221 582 77 GLY CA C 43.835 0.000 1 222 582 77 GLY N N 109.235 0.001 1 223 583 78 VAL H H 7.048 0.004 1 224 583 78 VAL HG1 H 0.301 0.003 1 225 583 78 VAL HG2 H 0.044 0.003 1 226 583 78 VAL C C 179.792 0.000 1 227 583 78 VAL CA C 58.606 0.000 1 228 583 78 VAL CB C 32.163 0.000 1 229 583 78 VAL CG1 C 19.612 0.008 1 230 583 78 VAL CG2 C 19.614 0.000 1 231 583 78 VAL N N 115.574 0.001 1 232 584 79 GLU H H 7.910 0.000 1 233 584 79 GLU CA C 57.489 0.000 1 234 584 79 GLU CB C 28.249 0.000 1 235 584 79 GLU N N 119.503 0.001 1 236 589 84 ALA H H 9.906 0.000 1 237 589 84 ALA C C 175.229 0.000 1 238 589 84 ALA CA C 50.666 0.000 1 239 589 84 ALA CB C 19.103 0.000 1 240 589 84 ALA N N 125.924 0.000 1 241 590 85 SER H H 7.888 0.000 1 242 590 85 SER CA C 55.742 0.000 1 243 590 85 SER CB C 65.091 0.000 1 244 590 85 SER N N 110.371 0.000 1 245 591 86 LEU H H 9.729 0.000 1 246 591 86 LEU HD1 H 0.383 0.001 1 247 591 86 LEU HD2 H 0.337 0.001 1 248 591 86 LEU C C 177.654 0.000 1 249 591 86 LEU CA C 50.447 0.000 1 250 591 86 LEU CD1 C 26.977 0.000 1 251 591 86 LEU CD2 C 22.733 0.000 1 252 591 86 LEU N N 126.889 0.002 1 253 592 87 GLY H H 7.473 0.000 1 254 592 87 GLY C C 176.027 0.000 1 255 592 87 GLY CA C 47.251 0.000 1 256 592 87 GLY N N 109.025 0.000 1 257 593 88 THR H H 10.601 0.001 1 258 593 88 THR CA C 64.390 0.000 1 259 593 88 THR CB C 66.323 0.000 1 260 593 88 THR N N 123.846 0.001 1 261 597 92 LEU HD1 H 0.763 0.001 1 262 597 92 LEU HD2 H 0.644 0.001 1 263 597 92 LEU CD1 C 26.434 0.009 1 264 597 92 LEU CD2 C 21.124 0.000 1 265 598 93 LEU HD1 H 0.697 0.001 1 266 598 93 LEU HD2 H 0.878 0.000 1 267 598 93 LEU CD1 C 22.618 0.000 1 268 598 93 LEU CD2 C 25.267 0.000 1 269 600 95 ILE HD1 H 0.660 0.003 1 270 600 95 ILE CD1 C 13.489 0.000 1 271 601 96 ILE HD1 H 0.596 0.001 1 272 601 96 ILE CD1 C 13.725 0.000 1 273 603 98 ASP H H 6.589 0.001 1 274 603 98 ASP C C 174.974 0.000 1 275 603 98 ASP CA C 51.431 0.000 1 276 603 98 ASP CB C 40.109 0.000 1 277 603 98 ASP N N 115.999 0.000 1 278 604 99 LYS H H 8.730 0.000 1 279 604 99 LYS C C 177.287 0.000 1 280 604 99 LYS CA C 58.312 0.000 1 281 604 99 LYS CB C 31.749 0.000 1 282 604 99 LYS N N 127.657 0.000 1 283 605 100 ASP H H 7.976 0.000 1 284 605 100 ASP C C 178.595 0.000 1 285 605 100 ASP CA C 56.057 0.000 1 286 605 100 ASP CB C 38.742 0.000 1 287 605 100 ASP N N 116.726 0.000 1 288 606 101 PHE H H 7.649 0.000 1 289 606 101 PHE C C 178.165 0.000 1 290 606 101 PHE CA C 59.440 0.000 1 291 606 101 PHE CB C 37.920 0.000 1 292 606 101 PHE N N 120.201 0.001 1 293 607 102 LEU H H 7.191 0.005 1 294 607 102 LEU HD1 H 0.436 0.003 1 295 607 102 LEU HD2 H 0.690 0.001 1 296 607 102 LEU CA C 55.490 0.000 1 297 607 102 LEU CB C 40.305 0.000 1 298 607 102 LEU CD1 C 25.177 0.000 1 299 607 102 LEU CD2 C 24.557 0.000 1 300 607 102 LEU N N 116.446 0.008 1 301 612 107 ASN H H 8.523 0.000 1 302 612 107 ASN C C 179.696 0.000 1 303 612 107 ASN CA C 56.776 0.000 1 304 612 107 ASN CB C 40.790 0.000 1 305 612 107 ASN N N 121.801 0.001 1 306 613 108 GLU H H 7.267 0.000 1 307 613 108 GLU C C 176.857 0.000 1 308 613 108 GLU CA C 56.845 0.000 1 309 613 108 GLU CB C 30.454 0.000 1 310 613 108 GLU N N 117.115 0.000 1 311 614 109 ASP H H 6.951 0.000 1 312 614 109 ASP C C 175.724 0.000 1 313 614 109 ASP CB C 39.132 0.000 1 314 614 109 ASP N N 115.799 0.000 1 315 615 110 ILE H H 8.906 0.000 1 316 615 110 ILE HD1 H 1.004 0.002 1 317 615 110 ILE CA C 61.721 0.000 1 318 615 110 ILE CB C 37.374 0.000 1 319 615 110 ILE CD1 C 14.133 0.000 1 320 615 110 ILE N N 116.260 0.000 1 321 616 111 LEU H H 7.722 0.000 1 322 616 111 LEU HD1 H 1.019 0.001 1 323 616 111 LEU HD2 H 0.929 0.002 1 324 616 111 LEU C C 180.015 0.000 1 325 616 111 LEU CA C 56.870 0.000 1 326 616 111 LEU CD1 C 26.414 0.000 1 327 616 111 LEU CD2 C 22.512 0.000 1 328 616 111 LEU N N 112.334 0.001 1 329 617 112 GLU H H 8.441 0.008 1 330 617 112 GLU C C 179.680 0.000 1 331 617 112 GLU CA C 57.123 0.000 1 332 617 112 GLU CB C 27.734 0.000 1 333 617 112 GLU N N 116.426 0.001 1 334 618 113 ASP H H 8.150 0.000 1 335 618 113 ASP C C 179.072 0.000 1 336 618 113 ASP CA C 56.369 0.000 1 337 618 113 ASP CB C 40.248 0.000 1 338 618 113 ASP N N 121.787 0.001 1 339 619 114 ILE H H 8.545 0.000 1 340 619 114 ILE HD1 H 0.648 0.003 1 341 619 114 ILE C C 177.112 0.000 1 342 619 114 ILE CA C 65.299 0.000 1 343 619 114 ILE CB C 36.616 0.000 1 344 619 114 ILE CD1 C 13.294 0.000 1 345 619 114 ILE N N 121.407 0.000 1 346 620 115 VAL H H 7.775 0.009 1 347 620 115 VAL HG1 H 0.468 0.002 1 348 620 115 VAL HG2 H 1.001 0.002 1 349 620 115 VAL C C 178.444 0.000 1 350 620 115 VAL CA C 66.104 0.000 1 351 620 115 VAL CB C 29.935 0.000 1 352 620 115 VAL CG1 C 20.203 0.000 1 353 620 115 VAL CG2 C 23.270 0.000 1 354 620 115 VAL N N 117.610 0.005 1 355 621 116 LEU H H 8.492 0.003 1 356 621 116 LEU HD1 H 1.295 0.001 1 357 621 116 LEU HD2 H 1.186 0.003 1 358 621 116 LEU CA C 57.716 0.000 1 359 621 116 LEU CB C 39.665 0.000 1 360 621 116 LEU CD1 C 24.089 0.000 1 361 621 116 LEU CD2 C 25.673 0.000 1 362 621 116 LEU N N 122.536 0.009 1 363 622 117 THR H H 8.711 0.000 1 364 622 117 THR N N 119.297 0.001 1 365 623 118 LEU H H 7.922 0.000 1 366 623 118 LEU HD1 H 0.836 0.001 1 367 623 118 LEU HD2 H 0.928 0.001 1 368 623 118 LEU CD1 C 24.872 0.007 1 369 623 118 LEU CD2 C 21.421 0.009 1 370 623 118 LEU N N 115.702 0.000 1 371 624 119 THR H H 7.719 0.000 1 372 624 119 THR N N 115.835 0.001 1 373 625 120 LEU H H 8.639 0.000 1 374 625 120 LEU HD1 H 0.909 0.001 1 375 625 120 LEU HD2 H 0.880 0.002 1 376 625 120 LEU C C 176.107 0.000 1 377 625 120 LEU CA C 55.836 0.000 1 378 625 120 LEU CB C 42.843 0.000 1 379 625 120 LEU CD1 C 24.763 0.000 1 380 625 120 LEU CD2 C 24.233 0.000 1 381 625 120 LEU N N 122.021 0.000 1 382 630 125 GLU H H 8.573 0.000 1 383 630 125 GLU C C 179.441 0.000 1 384 630 125 GLU CA C 58.155 0.000 1 385 630 125 GLU CB C 27.190 0.000 1 386 630 125 GLU N N 119.127 0.000 1 387 631 126 MET H H 7.737 0.001 1 388 631 126 MET C C 178.595 0.000 1 389 631 126 MET CA C 55.930 0.000 1 390 631 126 MET CB C 30.195 0.000 1 391 631 126 MET N N 119.355 0.001 1 392 632 127 ILE H H 7.671 0.001 1 393 632 127 ILE HD1 H 0.841 0.002 1 394 632 127 ILE C C 177.415 0.000 1 395 632 127 ILE CA C 64.328 0.000 1 396 632 127 ILE CB C 36.746 0.000 1 397 632 127 ILE CD1 C 12.658 0.000 1 398 632 127 ILE N N 119.400 0.001 1 399 633 128 GLU H H 8.252 0.000 1 400 633 128 GLU C C 178.659 0.000 1 401 633 128 GLU CA C 58.500 0.000 1 402 633 128 GLU CB C 27.925 0.000 1 403 633 128 GLU N N 118.273 0.001 1 404 634 129 GLU H H 7.762 0.000 1 405 634 129 GLU C C 178.803 0.000 1 406 634 129 GLU CA C 57.622 0.000 1 407 634 129 GLU CB C 27.860 0.000 1 408 634 129 GLU N N 117.456 0.000 1 409 635 130 ARG H H 7.755 0.000 1 410 635 130 ARG C C 179.377 0.000 1 411 635 130 ARG CA C 56.244 0.000 1 412 635 130 ARG CB C 29.092 0.000 1 413 635 130 ARG N N 117.134 0.000 1 414 636 131 LEU H H 8.408 0.003 1 415 636 131 LEU HD1 H 0.822 0.002 1 416 636 131 LEU HD2 H 1.025 0.003 1 417 636 131 LEU C C 178.484 0.000 1 418 636 131 LEU CA C 54.865 0.000 1 419 636 131 LEU CB C 39.924 0.000 1 420 636 131 LEU CD1 C 26.435 0.000 1 421 636 131 LEU CD2 C 23.029 0.000 1 422 636 131 LEU N N 117.422 0.007 1 423 637 132 LYS H H 7.647 0.002 1 424 637 132 LYS C C 178.260 0.000 1 425 637 132 LYS CA C 58.193 0.000 1 426 637 132 LYS CB C 30.325 0.000 1 427 637 132 LYS N N 119.382 0.027 1 428 638 133 THR H H 7.267 0.000 1 429 638 133 THR C C 173.841 0.000 1 430 638 133 THR CA C 62.885 0.000 1 431 638 133 THR CB C 67.987 0.000 1 432 638 133 THR N N 114.100 0.000 1 433 639 134 TYR H H 7.703 0.000 1 434 639 134 TYR C C 176.410 0.000 1 435 639 134 TYR CA C 54.677 0.000 1 436 639 134 TYR CB C 37.330 0.000 1 437 639 134 TYR N N 117.101 0.001 1 438 640 135 ALA H H 7.668 0.000 1 439 640 135 ALA CA C 53.643 0.000 1 440 640 135 ALA CB C 17.352 0.000 1 441 640 135 ALA N N 121.756 0.002 1 442 641 136 HIS H H 8.384 0.000 1 443 641 136 HIS CA C 55.241 0.000 1 444 641 136 HIS CB C 28.833 0.000 1 445 641 136 HIS N N 121.684 0.001 1 446 642 137 LEU H H 8.359 0.000 1 447 642 137 LEU HD1 H 0.821 0.001 1 448 642 137 LEU HD2 H 0.657 0.000 1 449 642 137 LEU C C 176.266 0.000 1 450 642 137 LEU CA C 54.641 0.000 1 451 642 137 LEU CB C 40.435 0.000 1 452 642 137 LEU CD1 C 25.748 0.000 1 453 642 137 LEU CD2 C 22.610 0.000 1 454 642 137 LEU N N 116.316 0.000 1 455 643 138 PHE H H 7.816 0.000 1 456 643 138 PHE C C 174.288 0.000 1 457 643 138 PHE CA C 52.577 0.000 1 458 643 138 PHE CB C 41.546 0.000 1 459 643 138 PHE N N 120.113 0.001 1 460 644 139 ASP H H 8.501 0.003 1 461 644 139 ASP C C 176.410 0.000 1 462 644 139 ASP CA C 52.045 0.000 1 463 644 139 ASP CB C 40.832 0.000 1 464 644 139 ASP N N 119.888 0.011 1 465 645 140 ASP H H 8.629 0.000 1 466 645 140 ASP C C 178.020 0.000 1 467 645 140 ASP CA C 56.369 0.000 1 468 645 140 ASP N N 119.868 0.001 1 469 646 141 LYS H H 8.361 0.002 1 470 646 141 LYS C C 180.063 0.000 1 471 646 141 LYS CA C 58.148 0.000 1 472 646 141 LYS CB C 30.130 0.000 1 473 646 141 LYS N N 118.677 0.022 1 474 647 142 VAL H H 7.821 0.003 1 475 647 142 VAL HG1 H 0.489 0.003 1 476 647 142 VAL HG2 H 1.167 0.003 1 477 647 142 VAL C C 178.324 0.000 1 478 647 142 VAL CA C 64.641 0.000 1 479 647 142 VAL CB C 30.714 0.000 1 480 647 142 VAL CG1 C 21.855 0.000 1 481 647 142 VAL CG2 C 22.565 0.000 1 482 647 142 VAL N N 121.282 0.028 1 483 648 143 MET H H 8.176 0.004 1 484 648 143 MET C C 178.420 0.000 1 485 648 143 MET CA C 55.961 0.000 1 486 648 143 MET CB C 29.481 0.000 1 487 648 143 MET N N 117.853 0.027 1 488 649 144 LYS H H 8.064 0.000 1 489 649 144 LYS C C 178.675 0.000 1 490 649 144 LYS CA C 58.249 0.000 1 491 649 144 LYS CB C 30.908 0.000 1 492 649 144 LYS N N 117.244 0.003 1 493 650 145 GLN H H 7.146 0.000 1 494 650 145 GLN CA C 56.607 0.000 1 495 650 145 GLN CB C 28.776 0.000 1 496 650 145 GLN N N 115.190 0.001 1 497 651 146 LEU HD1 H 0.448 0.001 1 498 651 146 LEU HD2 H 0.547 0.000 1 499 651 146 LEU CD1 C 24.405 0.000 1 500 651 146 LEU CD2 C 23.376 0.000 1 501 655 150 ARG H H 7.505 0.000 1 502 655 150 ARG C C 175.405 0.000 1 503 655 150 ARG CA C 53.110 0.000 1 504 655 150 ARG CB C 30.843 0.000 1 505 655 150 ARG N N 119.997 0.001 1 506 656 151 TYR H H 7.684 0.000 1 507 656 151 TYR C C 173.841 0.000 1 508 656 151 TYR CA C 55.585 0.000 1 509 656 151 TYR CB C 40.638 0.000 1 510 656 151 TYR N N 121.914 0.000 1 511 657 152 THR H H 7.855 0.000 1 512 657 152 THR C C 174.464 0.000 1 513 657 152 THR CA C 58.594 0.000 1 514 657 152 THR CB C 70.474 0.000 1 515 657 152 THR N N 109.868 0.000 1 516 658 153 GLY H H 8.290 0.000 1 517 658 153 GLY C C 173.411 0.000 1 518 658 153 GLY CA C 42.895 0.000 1 519 658 153 GLY N N 108.915 0.001 1 520 659 154 TRP H H 8.691 0.000 1 521 659 154 TRP C C 176.394 0.000 1 522 659 154 TRP CA C 55.303 0.000 1 523 659 154 TRP CB C 31.038 0.000 1 524 659 154 TRP N N 122.255 0.000 1 525 660 155 GLY H H 8.911 0.000 1 526 660 155 GLY CA C 42.018 0.000 1 527 660 155 GLY N N 109.375 0.000 1 528 662 157 LEU HD1 H 0.164 0.004 1 529 662 157 LEU HD2 H 0.726 0.002 1 530 662 157 LEU CD1 C 26.238 0.000 1 531 662 157 LEU CD2 C 23.217 0.000 1 532 666 161 LEU HD1 H 1.012 0.001 1 533 666 161 LEU HD2 H 1.044 0.001 1 534 666 161 LEU CD1 C 24.495 0.000 1 535 666 161 LEU CD2 C 25.616 0.000 1 536 667 162 ILE HD1 H 0.328 0.001 1 537 667 162 ILE CD1 C 13.935 0.000 1 538 670 165 ILE HD1 H 0.424 0.002 1 539 670 165 ILE CD1 C 13.661 0.000 1 540 679 174 ILE HD1 H 0.774 0.003 1 541 679 174 ILE CD1 C 13.862 0.000 1 542 680 175 LEU HD1 H 0.865 0.001 1 543 680 175 LEU HD2 H 0.755 0.001 1 544 680 175 LEU CD1 C 23.197 0.000 1 545 680 175 LEU CD2 C 25.746 0.000 1 546 683 178 LEU HD1 H 0.752 0.001 1 547 683 178 LEU HD2 H 0.982 0.000 1 548 683 178 LEU CD1 C 27.875 0.000 1 549 683 178 LEU CD2 C 23.609 0.000 1 550 696 191 LEU HD1 H 0.742 0.001 1 551 696 191 LEU HD2 H 0.228 0.001 1 552 696 191 LEU CD1 C 28.051 0.000 1 553 696 191 LEU CD2 C 23.812 0.000 1 554 697 192 ILE HD1 H 0.206 0.002 1 555 697 192 ILE CD1 C 11.299 0.000 1 556 702 197 LEU HD1 H 0.640 0.000 1 557 702 197 LEU HD2 H 0.765 0.001 1 558 702 197 LEU CD1 C 26.645 0.000 1 559 702 197 LEU CD2 C 24.088 0.000 1 560 708 203 ILE HD1 H 0.990 0.003 1 561 708 203 ILE CD1 C 14.286 0.000 1 stop_ save_