data_27847 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignments and secondary structures of Ebola Nucleoprotein 600-739 construct. ; _BMRB_accession_number 27847 _BMRB_flat_file_name bmr27847.str _Entry_type original _Submission_date 2019-03-20 _Accession_date 2019-03-20 _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 Lee Woonghee . . 2 Tonelli Marco . . 3 Wu Chao . . 4 Aceti David . . 5 Amarasinghe Gaya K. . 6 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 129 "13C chemical shifts" 405 "15N chemical shifts" 129 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-13 update BMRB 'update entry citation' 2019-05-22 original author 'original release' stop_ _Original_release_date 2019-03-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone resonance assignments and secondary structure of Ebola nucleoprotein 600-739 construct ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31076990 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Woonghee . . 2 Tonelli Marco . . 3 Wu Chao . . 4 Aceti David . . 5 Amarasinghe Gaya K. . 6 Markley John L. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 3 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 315 _Page_last 319 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name eNP-CTD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label eNP-CTD $eNP-CTD 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_eNP-CTD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common eNP-CTD _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; RTPTVAPPAPVYRDHSEKKE LPQDEQQDQDHTQEARNQDS DNTQSEHSFEEMYRHILRSQ GPFDAVLYYHMMKDEPVVFS TSDGKEYTYPDSLEEEYPPW LTEKEAMNEENRFVTLDGQQ FYWPVMNHKNKFMAILQHHQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 600 ARG 2 601 THR 3 602 PRO 4 603 THR 5 604 VAL 6 605 ALA 7 606 PRO 8 607 PRO 9 608 ALA 10 609 PRO 11 610 VAL 12 611 TYR 13 612 ARG 14 613 ASP 15 614 HIS 16 615 SER 17 616 GLU 18 617 LYS 19 618 LYS 20 619 GLU 21 620 LEU 22 621 PRO 23 622 GLN 24 623 ASP 25 624 GLU 26 625 GLN 27 626 GLN 28 627 ASP 29 628 GLN 30 629 ASP 31 630 HIS 32 631 THR 33 632 GLN 34 633 GLU 35 634 ALA 36 635 ARG 37 636 ASN 38 637 GLN 39 638 ASP 40 639 SER 41 640 ASP 42 641 ASN 43 642 THR 44 643 GLN 45 644 SER 46 645 GLU 47 646 HIS 48 647 SER 49 648 PHE 50 649 GLU 51 650 GLU 52 651 MET 53 652 TYR 54 653 ARG 55 654 HIS 56 655 ILE 57 656 LEU 58 657 ARG 59 658 SER 60 659 GLN 61 660 GLY 62 661 PRO 63 662 PHE 64 663 ASP 65 664 ALA 66 665 VAL 67 666 LEU 68 667 TYR 69 668 TYR 70 669 HIS 71 670 MET 72 671 MET 73 672 LYS 74 673 ASP 75 674 GLU 76 675 PRO 77 676 VAL 78 677 VAL 79 678 PHE 80 679 SER 81 680 THR 82 681 SER 83 682 ASP 84 683 GLY 85 684 LYS 86 685 GLU 87 686 TYR 88 687 THR 89 688 TYR 90 689 PRO 91 690 ASP 92 691 SER 93 692 LEU 94 693 GLU 95 694 GLU 96 695 GLU 97 696 TYR 98 697 PRO 99 698 PRO 100 699 TRP 101 700 LEU 102 701 THR 103 702 GLU 104 703 LYS 105 704 GLU 106 705 ALA 107 706 MET 108 707 ASN 109 708 GLU 110 709 GLU 111 710 ASN 112 711 ARG 113 712 PHE 114 713 VAL 115 714 THR 116 715 LEU 117 716 ASP 118 717 GLY 119 718 GLN 120 719 GLN 121 720 PHE 122 721 TYR 123 722 TRP 124 723 PRO 125 724 VAL 126 725 MET 127 726 ASN 128 727 HIS 129 728 LYS 130 729 ASN 131 730 LYS 132 731 PHE 133 732 MET 134 733 ALA 135 734 ILE 136 735 LEU 137 736 GLN 138 737 HIS 139 738 HIS 140 739 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 _Details $eNP-CTD 'Ebola virus' 1570291 Viruses . Ebolavirus 'Ebola virus' 'Ebola strain Mayinga-76' 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 $eNP-CTD 'recombinant technology' . Escherichia coli . His6-MBP-Parallel1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mM HEPES buffer, pH 7.0, containing 150 mM sodium chloride, 2 mM TCEP' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $eNP-CTD 1.3 mM '[U-100% 13C; U-100% 15N]' 'HEPES buffer' 10 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' TCEP 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 'Ying et al.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version NMRFAM-SPARKY loop_ _Vendor _Address _Electronic_address 'Lee, W et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H,15N_TROSY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H,15N TROSY-HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_1 save_ save_3D_HN(CO)CACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CACB' _Sample_label $sample_1 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CB' _Sample_label $sample_1 save_ save_3D_NOESY_15N-TROSY-HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D NOESY 15N-TROSY-HSQC' _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' 150 . mM pH 7.0 . 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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H,15N TROSY-HSQC' '3D HNCO' '3D HN(CA)CO' '3D HN(CO)CACB' '3D HNCA' '3D HN(CA)CB' '3D NOESY 15N-TROSY-HSQC' 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 eNP-CTD _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 1 600 1 ARG C C 175.325 0.00 . 2 600 1 ARG CA C 56.288 0.03 . 3 600 1 ARG CB C 30.523 0.00 . 4 601 2 THR H H 7.943 0.00 . 5 601 2 THR C C 172.771 0.00 . 6 601 2 THR CA C 58.810 0.00 . 7 601 2 THR CB C 70.386 0.00 . 8 601 2 THR N N 116.457 0.03 . 9 602 3 PRO CA C 63.259 0.02 . 10 602 3 PRO CB C 31.748 0.01 . 11 603 4 THR H H 8.220 0.01 . 12 603 4 THR C C 174.491 0.03 . 13 603 4 THR CA C 62.205 0.07 . 14 603 4 THR CB C 69.834 0.03 . 15 603 4 THR N N 116.310 0.06 . 16 604 5 VAL H H 8.112 0.01 . 17 604 5 VAL C C 175.420 0.01 . 18 604 5 VAL CA C 61.819 0.02 . 19 604 5 VAL CB C 32.606 0.02 . 20 604 5 VAL N N 123.900 0.06 . 21 605 6 ALA H H 8.328 0.01 . 22 605 6 ALA C C 174.991 0.00 . 23 605 6 ALA CA C 50.374 0.00 . 24 605 6 ALA CB C 17.825 0.00 . 25 605 6 ALA N N 130.306 0.06 . 26 607 8 PRO C C 176.410 0.00 . 27 607 8 PRO CA C 62.812 0.02 . 28 607 8 PRO CB C 31.577 0.03 . 29 608 9 ALA H H 8.196 0.01 . 30 608 9 ALA C C 175.707 0.00 . 31 608 9 ALA CA C 50.367 0.00 . 32 608 9 ALA CB C 17.800 0.00 . 33 608 9 ALA N N 125.887 0.04 . 34 609 10 PRO C C 176.673 0.00 . 35 609 10 PRO CA C 63.005 0.01 . 36 609 10 PRO CB C 31.645 0.02 . 37 610 11 VAL H H 8.007 0.00 . 38 610 11 VAL C C 175.893 0.01 . 39 610 11 VAL CA C 62.107 0.02 . 40 610 11 VAL CB C 32.509 0.01 . 41 610 11 VAL N N 120.767 0.02 . 42 611 12 TYR H H 8.210 0.01 . 43 611 12 TYR C C 175.457 0.02 . 44 611 12 TYR CA C 57.737 0.03 . 45 611 12 TYR CB C 38.664 0.03 . 46 611 12 TYR N N 125.124 0.07 . 47 612 13 ARG H H 8.069 0.00 . 48 612 13 ARG C C 175.495 0.04 . 49 612 13 ARG CA C 55.567 0.03 . 50 612 13 ARG CB C 30.996 0.02 . 51 612 13 ARG N N 124.185 0.04 . 52 613 14 ASP H H 8.259 0.00 . 53 613 14 ASP CA C 54.629 0.02 . 54 613 14 ASP CB C 41.152 0.05 . 55 613 14 ASP N N 122.385 0.02 . 56 614 15 HIS H H 8.368 0.00 . 57 614 15 HIS CA C 56.053 0.04 . 58 614 15 HIS CB C 29.043 0.02 . 59 614 15 HIS N N 122.048 0.04 . 60 615 16 SER H H 8.212 0.00 . 61 615 16 SER C C 174.763 0.00 . 62 615 16 SER CA C 58.616 0.05 . 63 615 16 SER CB C 63.744 0.03 . 64 615 16 SER N N 117.467 0.03 . 65 616 17 GLU H H 8.383 0.00 . 66 616 17 GLU C C 176.390 0.00 . 67 616 17 GLU CA C 56.583 0.03 . 68 616 17 GLU CB C 29.909 0.02 . 69 616 17 GLU N N 123.212 0.03 . 70 617 18 LYS H H 8.254 0.00 . 71 617 18 LYS C C 176.390 0.01 . 72 617 18 LYS CA C 56.325 0.01 . 73 617 18 LYS CB C 32.458 0.02 . 74 617 18 LYS N N 123.433 0.03 . 75 618 19 LYS H H 8.289 0.00 . 76 618 19 LYS C C 176.349 0.00 . 77 618 19 LYS CA C 56.123 0.02 . 78 618 19 LYS CB C 32.651 0.03 . 79 618 19 LYS N N 124.080 0.04 . 80 619 20 GLU H H 8.375 0.00 . 81 619 20 GLU C C 175.202 0.01 . 82 619 20 GLU CA C 56.379 0.03 . 83 619 20 GLU CB C 30.081 0.06 . 84 619 20 GLU N N 123.271 0.03 . 85 620 21 LEU H H 7.979 0.00 . 86 620 21 LEU C C 175.719 0.00 . 87 620 21 LEU CA C 52.751 0.00 . 88 620 21 LEU CB C 42.289 0.00 . 89 620 21 LEU N N 122.521 0.02 . 90 621 22 PRO C C 176.426 0.00 . 91 621 22 PRO CA C 62.662 0.02 . 92 621 22 PRO CB C 34.314 0.02 . 93 622 23 GLN H H 8.675 0.00 . 94 622 23 GLN C C 175.802 0.01 . 95 622 23 GLN CA C 56.224 0.03 . 96 622 23 GLN CB C 29.496 0.04 . 97 622 23 GLN N N 121.428 0.02 . 98 623 24 ASP H H 8.433 0.00 . 99 623 24 ASP CA C 54.633 0.06 . 100 623 24 ASP CB C 41.149 0.03 . 101 623 24 ASP N N 122.398 0.02 . 102 624 25 GLU H H 7.708 0.00 . 103 624 25 GLU C C 177.073 0.00 . 104 624 25 GLU CA C 57.252 0.06 . 105 624 25 GLU CB C 29.715 0.02 . 106 624 25 GLU N N 122.559 0.01 . 107 625 26 GLN H H 8.121 0.00 . 108 625 26 GLN C C 176.714 0.01 . 109 625 26 GLN CA C 56.961 0.09 . 110 625 26 GLN CB C 29.960 0.03 . 111 625 26 GLN N N 121.242 0.03 . 112 626 27 GLN H H 8.386 0.00 . 113 626 27 GLN C C 176.257 0.00 . 114 626 27 GLN CA C 56.037 0.03 . 115 626 27 GLN CB C 29.165 0.09 . 116 626 27 GLN N N 121.694 0.01 . 117 627 28 ASP H H 8.355 0.00 . 118 627 28 ASP C C 176.498 0.01 . 119 627 28 ASP CA C 54.619 0.02 . 120 627 28 ASP CB C 40.977 0.02 . 121 627 28 ASP N N 121.938 0.01 . 122 628 29 GLN H H 8.244 0.00 . 123 628 29 GLN C C 175.854 0.01 . 124 628 29 GLN CA C 56.096 0.03 . 125 628 29 GLN CB C 29.199 0.02 . 126 628 29 GLN N N 120.856 0.02 . 127 629 30 ASP H H 8.276 0.00 . 128 629 30 ASP C C 176.498 0.00 . 129 629 30 ASP CA C 54.623 0.03 . 130 629 30 ASP CB C 41.002 0.03 . 131 629 30 ASP N N 121.116 0.02 . 132 630 31 HIS H H 8.363 0.01 . 133 630 31 HIS C C 175.398 0.00 . 134 630 31 HIS CA C 55.918 0.02 . 135 630 31 HIS CB C 28.955 0.00 . 136 630 31 HIS N N 120.368 0.04 . 137 631 32 THR H H 8.206 0.00 . 138 631 32 THR C C 175.128 0.01 . 139 631 32 THR CA C 63.037 0.00 . 140 631 32 THR CB C 69.654 0.02 . 141 631 32 THR N N 115.674 0.02 . 142 632 33 GLN H H 8.342 0.00 . 143 632 33 GLN C C 176.245 0.01 . 144 632 33 GLN CA C 56.160 0.03 . 145 632 33 GLN CB C 28.947 0.01 . 146 632 33 GLN N N 122.654 0.02 . 147 633 34 GLU H H 8.238 0.00 . 148 633 34 GLU C C 176.510 0.01 . 149 633 34 GLU CA C 56.843 0.02 . 150 633 34 GLU CB C 29.926 0.02 . 151 633 34 GLU N N 122.492 0.02 . 152 634 35 ALA H H 8.233 0.00 . 153 634 35 ALA C C 177.905 0.01 . 154 634 35 ALA CA C 52.705 0.02 . 155 634 35 ALA CB C 18.673 0.02 . 156 634 35 ALA N N 125.637 0.02 . 157 635 36 ARG H H 8.193 0.00 . 158 635 36 ARG C C 176.392 0.01 . 159 635 36 ARG CA C 56.139 0.03 . 160 635 36 ARG CB C 30.407 0.02 . 161 635 36 ARG N N 120.760 0.02 . 162 636 37 ASN H H 8.395 0.00 . 163 636 37 ASN CA C 53.597 0.02 . 164 636 37 ASN CB C 38.789 0.02 . 165 636 37 ASN N N 120.497 0.02 . 166 637 38 GLN H H 8.377 0.00 . 167 637 38 GLN CA C 56.155 0.05 . 168 637 38 GLN CB C 29.132 0.02 . 169 637 38 GLN N N 121.350 0.02 . 170 638 39 ASP H H 8.318 0.00 . 171 638 39 ASP C C 176.641 0.00 . 172 638 39 ASP CA C 54.857 0.02 . 173 638 39 ASP CB C 41.032 0.03 . 174 638 39 ASP N N 121.866 0.13 . 175 639 40 SER H H 8.138 0.00 . 176 639 40 SER C C 174.533 0.01 . 177 639 40 SER CA C 58.773 0.01 . 178 639 40 SER CB C 63.723 0.02 . 179 639 40 SER N N 116.274 0.02 . 180 640 41 ASP H H 8.287 0.00 . 181 640 41 ASP C C 176.380 0.01 . 182 640 41 ASP CA C 54.700 0.03 . 183 640 41 ASP CB C 40.995 0.03 . 184 640 41 ASP N N 122.539 0.01 . 185 641 42 ASN H H 8.322 0.00 . 186 641 42 ASN C C 175.971 0.00 . 187 641 42 ASN CA C 53.685 0.04 . 188 641 42 ASN CB C 38.719 0.02 . 189 641 42 ASN N N 120.189 0.01 . 190 642 43 THR H H 8.161 0.00 . 191 642 43 THR C C 175.237 0.01 . 192 642 43 THR CA C 62.979 0.02 . 193 642 43 THR CB C 69.614 0.02 . 194 642 43 THR N N 114.925 0.02 . 195 643 44 GLN H H 8.313 0.00 . 196 643 44 GLN C C 176.458 0.01 . 197 643 44 GLN CA C 56.303 0.03 . 198 643 44 GLN CB C 28.861 0.01 . 199 643 44 GLN N N 122.720 0.02 . 200 644 45 SER H H 8.234 0.00 . 201 644 45 SER C C 175.095 0.01 . 202 644 45 SER CA C 58.844 0.01 . 203 644 45 SER CB C 63.719 0.01 . 204 644 45 SER N N 117.481 0.03 . 205 645 46 GLU H H 8.438 0.00 . 206 645 46 GLU C C 177.190 0.01 . 207 645 46 GLU CA C 57.624 0.03 . 208 645 46 GLU CB C 29.492 0.02 . 209 645 46 GLU N N 123.241 0.02 . 210 646 47 HIS H H 8.318 0.00 . 211 646 47 HIS C C 175.854 0.01 . 212 646 47 HIS CA C 56.675 0.02 . 213 646 47 HIS CB C 29.524 0.01 . 214 646 47 HIS N N 119.133 0.02 . 215 647 48 SER H H 8.296 0.00 . 216 647 48 SER C C 175.930 0.03 . 217 647 48 SER CA C 59.520 0.01 . 218 647 48 SER CB C 63.784 0.01 . 219 647 48 SER N N 117.447 0.03 . 220 648 49 PHE H H 8.405 0.00 . 221 648 49 PHE C C 179.036 0.01 . 222 648 49 PHE CA C 58.253 0.02 . 223 648 49 PHE CB C 41.314 0.02 . 224 648 49 PHE N N 124.765 0.01 . 225 649 50 GLU H H 8.308 0.00 . 226 649 50 GLU C C 179.086 0.01 . 227 649 50 GLU CA C 60.068 0.03 . 228 649 50 GLU CB C 28.822 0.02 . 229 649 50 GLU N N 118.890 0.01 . 230 650 51 GLU H H 7.990 0.00 . 231 650 51 GLU C C 179.777 0.01 . 232 650 51 GLU CA C 59.251 0.00 . 233 650 51 GLU CB C 29.292 0.02 . 234 650 51 GLU N N 119.667 0.03 . 235 651 52 MET H H 8.221 0.00 . 236 651 52 MET C C 178.062 0.01 . 237 651 52 MET CA C 57.434 0.02 . 238 651 52 MET CB C 30.426 0.03 . 239 651 52 MET N N 121.205 0.02 . 240 652 53 TYR H H 8.700 0.00 . 241 652 53 TYR C C 176.701 0.01 . 242 652 53 TYR CA C 62.100 0.01 . 243 652 53 TYR CB C 38.134 0.02 . 244 652 53 TYR N N 121.379 0.03 . 245 653 54 ARG H H 7.973 0.00 . 246 653 54 ARG C C 178.807 0.01 . 247 653 54 ARG CA C 59.794 0.02 . 248 653 54 ARG CB C 29.709 0.02 . 249 653 54 ARG N N 117.876 0.02 . 250 654 55 HIS H H 8.053 0.01 . 251 654 55 HIS C C 178.724 0.01 . 252 654 55 HIS CA C 59.477 0.01 . 253 654 55 HIS CB C 29.850 0.01 . 254 654 55 HIS N N 120.099 0.01 . 255 655 56 ILE H H 8.552 0.00 . 256 655 56 ILE C C 178.067 0.01 . 257 655 56 ILE CA C 65.246 0.00 . 258 655 56 ILE CB C 37.806 0.02 . 259 655 56 ILE N N 123.649 0.03 . 260 656 57 LEU H H 8.357 0.00 . 261 656 57 LEU C C 178.349 0.01 . 262 656 57 LEU CA C 58.304 0.02 . 263 656 57 LEU CB C 41.337 0.02 . 264 656 57 LEU N N 123.444 0.01 . 265 657 58 ARG H H 7.411 0.00 . 266 657 58 ARG C C 177.563 0.01 . 267 657 58 ARG CA C 58.132 0.02 . 268 657 58 ARG CB C 30.221 0.03 . 269 657 58 ARG N N 115.366 0.01 . 270 658 59 SER H H 7.878 0.00 . 271 658 59 SER C C 175.050 0.01 . 272 658 59 SER CA C 60.088 0.02 . 273 658 59 SER CB C 64.202 0.02 . 274 658 59 SER N N 113.291 0.01 . 275 659 60 GLN H H 8.603 0.00 . 276 659 60 GLN C C 176.199 0.01 . 277 659 60 GLN CA C 56.773 0.00 . 278 659 60 GLN CB C 30.441 0.02 . 279 659 60 GLN N N 121.344 0.02 . 280 660 61 GLY H H 7.761 0.00 . 281 660 61 GLY C C 172.395 0.00 . 282 660 61 GLY CA C 45.124 0.00 . 283 660 61 GLY N N 109.263 0.02 . 284 661 62 PRO CA C 65.037 0.01 . 285 661 62 PRO CB C 31.622 0.01 . 286 662 63 PHE H H 8.237 0.00 . 287 662 63 PHE C C 175.468 0.01 . 288 662 63 PHE CA C 60.417 0.01 . 289 662 63 PHE CB C 37.843 0.02 . 290 662 63 PHE N N 120.525 0.04 . 291 663 64 ASP H H 7.558 0.00 . 292 663 64 ASP C C 178.541 0.02 . 293 663 64 ASP CA C 57.039 0.00 . 294 663 64 ASP CB C 40.361 0.01 . 295 663 64 ASP N N 117.160 0.01 . 296 664 65 ALA H H 7.364 0.00 . 297 664 65 ALA C C 178.385 0.00 . 298 664 65 ALA CA C 55.690 0.01 . 299 664 65 ALA CB C 17.876 0.02 . 300 664 65 ALA N N 122.242 0.04 . 301 665 66 VAL H H 7.538 0.00 . 302 665 66 VAL C C 177.319 0.01 . 303 665 66 VAL CA C 66.885 0.01 . 304 665 66 VAL CB C 30.548 0.02 . 305 665 66 VAL N N 120.026 0.02 . 306 666 67 LEU H H 7.804 0.00 . 307 666 67 LEU C C 179.390 0.01 . 308 666 67 LEU CA C 58.123 0.01 . 309 666 67 LEU CB C 40.597 0.02 . 310 666 67 LEU N N 121.405 0.01 . 311 667 68 TYR H H 7.651 0.00 . 312 667 68 TYR C C 176.746 0.03 . 313 667 68 TYR CA C 61.585 0.05 . 314 667 68 TYR CB C 38.129 0.02 . 315 667 68 TYR N N 119.877 0.03 . 316 668 69 TYR H H 8.295 0.01 . 317 668 69 TYR C C 177.922 0.01 . 318 668 69 TYR CA C 61.313 0.05 . 319 668 69 TYR CB C 38.637 0.06 . 320 668 69 TYR N N 121.364 0.08 . 321 669 70 HIS H H 8.888 0.00 . 322 669 70 HIS C C 177.544 0.01 . 323 669 70 HIS CA C 59.765 0.00 . 324 669 70 HIS CB C 29.347 0.03 . 325 669 70 HIS N N 117.126 0.04 . 326 670 71 MET H H 8.347 0.00 . 327 670 71 MET C C 178.628 0.02 . 328 670 71 MET CA C 58.092 0.01 . 329 670 71 MET CB C 31.804 0.05 . 330 670 71 MET N N 119.091 0.02 . 331 671 72 MET H H 7.890 0.00 . 332 671 72 MET C C 178.879 0.01 . 333 671 72 MET CA C 55.905 0.02 . 334 671 72 MET CB C 31.289 0.02 . 335 671 72 MET N N 116.552 0.02 . 336 672 73 LYS H H 7.920 0.00 . 337 672 73 LYS C C 176.718 0.01 . 338 672 73 LYS CA C 56.118 0.02 . 339 672 73 LYS CB C 32.211 0.01 . 340 672 73 LYS N N 117.559 0.03 . 341 673 74 ASP H H 8.125 0.01 . 342 673 74 ASP C C 174.180 0.00 . 343 673 74 ASP CA C 54.779 0.04 . 344 673 74 ASP CB C 39.784 0.02 . 345 673 74 ASP N N 119.478 0.01 . 346 674 75 GLU H H 7.017 0.00 . 347 674 75 GLU C C 173.531 0.00 . 348 674 75 GLU CA C 53.611 0.00 . 349 674 75 GLU CB C 31.463 0.00 . 350 674 75 GLU N N 113.913 0.01 . 351 675 76 PRO C C 176.796 0.00 . 352 675 76 PRO CA C 63.495 0.02 . 353 675 76 PRO CB C 31.899 0.02 . 354 676 77 VAL H H 9.083 0.00 . 355 676 77 VAL C C 175.129 0.01 . 356 676 77 VAL CA C 60.090 0.01 . 357 676 77 VAL CB C 35.340 0.04 . 358 676 77 VAL N N 120.106 0.08 . 359 677 78 VAL H H 8.719 0.01 . 360 677 78 VAL C C 176.053 0.01 . 361 677 78 VAL CA C 62.059 0.00 . 362 677 78 VAL CB C 32.149 0.04 . 363 677 78 VAL N N 127.483 0.04 . 364 678 79 PHE H H 9.142 0.00 . 365 678 79 PHE C C 172.199 0.01 . 366 678 79 PHE CA C 55.440 0.01 . 367 678 79 PHE CB C 42.027 0.03 . 368 678 79 PHE N N 125.197 0.05 . 369 679 80 SER H H 8.452 0.00 . 370 679 80 SER C C 175.324 0.01 . 371 679 80 SER CA C 56.242 0.02 . 372 679 80 SER CB C 66.148 0.02 . 373 679 80 SER N N 114.163 0.01 . 374 680 81 THR H H 8.480 0.00 . 375 680 81 THR C C 178.166 0.01 . 376 680 81 THR CA C 60.957 0.01 . 377 680 81 THR CB C 70.382 0.02 . 378 680 81 THR N N 112.602 0.02 . 379 681 82 SER H H 9.305 0.00 . 380 681 82 SER C C 175.104 0.01 . 381 681 82 SER CA C 61.883 0.06 . 382 681 82 SER CB C 62.885 0.01 . 383 681 82 SER N N 117.871 0.02 . 384 682 83 ASP H H 8.075 0.01 . 385 682 83 ASP C C 177.170 0.01 . 386 682 83 ASP CA C 53.362 0.02 . 387 682 83 ASP CB C 39.890 0.02 . 388 682 83 ASP N N 118.665 0.00 . 389 683 84 GLY H H 7.913 0.00 . 390 683 84 GLY C C 174.514 0.01 . 391 683 84 GLY CA C 45.455 0.01 . 392 683 84 GLY N N 108.105 0.02 . 393 684 85 LYS H H 7.220 0.00 . 394 684 85 LYS C C 174.741 0.01 . 395 684 85 LYS CA C 55.577 0.01 . 396 684 85 LYS CB C 31.121 0.02 . 397 684 85 LYS N N 122.754 0.03 . 398 685 86 GLU H H 7.543 0.00 . 399 685 86 GLU C C 175.240 0.02 . 400 685 86 GLU CA C 54.889 0.03 . 401 685 86 GLU CB C 31.942 0.03 . 402 685 86 GLU N N 120.628 0.02 . 403 686 87 TYR H H 8.305 0.00 . 404 686 87 TYR C C 173.174 0.01 . 405 686 87 TYR CA C 56.857 0.04 . 406 686 87 TYR CB C 42.704 0.03 . 407 686 87 TYR N N 121.585 0.04 . 408 687 88 THR H H 8.739 0.00 . 409 687 88 THR C C 174.226 0.01 . 410 687 88 THR CA C 61.897 0.01 . 411 687 88 THR CB C 71.074 0.00 . 412 687 88 THR N N 113.472 0.03 . 413 688 89 TYR H H 10.372 0.00 . 414 688 89 TYR C C 174.658 0.00 . 415 688 89 TYR CA C 54.663 0.00 . 416 688 89 TYR CB C 41.250 0.00 . 417 688 89 TYR N N 129.203 0.02 . 418 689 90 PRO C C 178.111 0.00 . 419 689 90 PRO CA C 64.347 0.01 . 420 689 90 PRO CB C 33.656 0.02 . 421 690 91 ASP H H 8.794 0.00 . 422 690 91 ASP C C 178.675 0.00 . 423 690 91 ASP CA C 58.954 0.01 . 424 690 91 ASP CB C 39.569 0.02 . 425 690 91 ASP N N 121.093 0.01 . 426 691 92 SER H H 9.263 0.00 . 427 691 92 SER C C 174.474 0.01 . 428 691 92 SER CA C 62.410 0.02 . 429 691 92 SER CB C 63.979 0.02 . 430 691 92 SER N N 114.051 0.01 . 431 692 93 LEU H H 8.259 0.01 . 432 692 93 LEU C C 176.696 0.01 . 433 692 93 LEU CA C 56.814 0.01 . 434 692 93 LEU CB C 40.172 0.03 . 435 692 93 LEU N N 118.037 0.08 . 436 693 94 GLU H H 7.093 0.00 . 437 693 94 GLU C C 177.072 0.01 . 438 693 94 GLU CA C 56.179 0.00 . 439 693 94 GLU CB C 29.613 0.02 . 440 693 94 GLU N N 116.689 0.01 . 441 694 95 GLU H H 7.305 0.00 . 442 694 95 GLU C C 177.567 0.01 . 443 694 95 GLU CA C 55.601 0.02 . 444 694 95 GLU CB C 29.704 0.03 . 445 694 95 GLU N N 118.980 0.01 . 446 695 96 GLU H H 9.009 0.00 . 447 695 96 GLU C C 173.166 0.01 . 448 695 96 GLU CA C 58.156 0.02 . 449 695 96 GLU CB C 29.666 0.02 . 450 695 96 GLU N N 121.323 0.00 . 451 696 97 TYR H H 6.612 0.01 . 452 696 97 TYR C C 170.530 0.00 . 453 696 97 TYR CA C 52.730 0.00 . 454 696 97 TYR CB C 38.401 0.00 . 455 696 97 TYR N N 113.390 0.02 . 456 698 99 PRO C C 176.019 0.00 . 457 698 99 PRO CA C 64.217 0.00 . 458 698 99 PRO CB C 30.892 0.02 . 459 699 100 TRP H H 6.050 0.00 . 460 699 100 TRP HE1 H 10.457 0.00 . 461 699 100 TRP C C 176.124 0.02 . 462 699 100 TRP CA C 57.788 0.01 . 463 699 100 TRP CB C 27.032 0.02 . 464 699 100 TRP N N 115.939 0.01 . 465 699 100 TRP NE1 N 133.648 0.00 . 466 700 101 LEU H H 6.756 0.01 . 467 700 101 LEU C C 177.667 0.01 . 468 700 101 LEU CA C 54.424 0.02 . 469 700 101 LEU CB C 41.641 0.02 . 470 700 101 LEU N N 123.561 0.01 . 471 701 102 THR H H 8.599 0.01 . 472 701 102 THR C C 175.152 0.01 . 473 701 102 THR CA C 61.037 0.01 . 474 701 102 THR CB C 70.999 0.02 . 475 701 102 THR N N 112.919 0.03 . 476 702 103 GLU H H 8.501 0.00 . 477 702 103 GLU C C 178.587 0.01 . 478 702 103 GLU CA C 59.050 0.03 . 479 702 103 GLU CB C 29.131 0.02 . 480 702 103 GLU N N 120.871 0.01 . 481 703 104 LYS H H 7.974 0.00 . 482 703 104 LYS C C 180.003 0.01 . 483 703 104 LYS CA C 58.823 0.04 . 484 703 104 LYS CB C 31.887 0.02 . 485 703 104 LYS N N 118.525 0.00 . 486 704 105 GLU H H 7.733 0.00 . 487 704 105 GLU C C 178.948 0.01 . 488 704 105 GLU CA C 58.503 0.01 . 489 704 105 GLU CB C 30.624 0.02 . 490 704 105 GLU N N 119.922 0.03 . 491 705 106 ALA H H 7.803 0.00 . 492 705 106 ALA C C 176.997 0.01 . 493 705 106 ALA CA C 53.056 0.01 . 494 705 106 ALA CB C 17.046 0.02 . 495 705 106 ALA N N 120.849 0.01 . 496 706 107 MET H H 7.004 0.01 . 497 706 107 MET C C 175.561 0.01 . 498 706 107 MET CA C 56.183 0.02 . 499 706 107 MET CB C 31.621 0.00 . 500 706 107 MET CG C 31.693 0.00 . 501 706 107 MET N N 115.687 0.01 . 502 707 108 ASN H H 7.277 0.00 . 503 707 108 ASN C C 176.215 0.01 . 504 707 108 ASN CA C 52.038 0.02 . 505 707 108 ASN CB C 38.972 0.02 . 506 707 108 ASN N N 118.378 0.01 . 507 708 109 GLU H H 9.085 0.01 . 508 708 109 GLU C C 178.576 0.00 . 509 708 109 GLU CA C 59.800 0.03 . 510 708 109 GLU CB C 29.356 0.03 . 511 708 109 GLU N N 126.682 0.04 . 512 709 110 GLU H H 8.634 0.00 . 513 709 110 GLU C C 179.195 0.01 . 514 709 110 GLU CA C 59.350 0.02 . 515 709 110 GLU CB C 28.720 0.02 . 516 709 110 GLU N N 118.057 0.02 . 517 710 111 ASN H H 8.014 0.00 . 518 710 111 ASN C C 175.531 0.01 . 519 710 111 ASN CA C 53.859 0.01 . 520 710 111 ASN CB C 38.319 0.02 . 521 710 111 ASN N N 115.107 0.00 . 522 711 112 ARG H H 7.950 0.00 . 523 711 112 ARG C C 174.740 0.01 . 524 711 112 ARG CA C 57.309 0.01 . 525 711 112 ARG CB C 30.937 0.02 . 526 711 112 ARG N N 117.620 0.02 . 527 712 113 PHE H H 7.407 0.00 . 528 712 113 PHE C C 176.261 0.01 . 529 712 113 PHE CA C 57.956 0.02 . 530 712 113 PHE CB C 39.999 0.02 . 531 712 113 PHE N N 118.094 0.01 . 532 713 114 VAL H H 9.506 0.00 . 533 713 114 VAL C C 174.639 0.01 . 534 713 114 VAL CA C 59.038 0.02 . 535 713 114 VAL CB C 34.839 0.03 . 536 713 114 VAL N N 117.742 0.00 . 537 714 115 THR H H 8.536 0.00 . 538 714 115 THR C C 174.078 0.01 . 539 714 115 THR CA C 61.509 0.01 . 540 714 115 THR CB C 69.917 0.02 . 541 714 115 THR N N 118.162 0.01 . 542 715 116 LEU H H 9.230 0.00 . 543 715 116 LEU C C 176.063 0.01 . 544 715 116 LEU CA C 54.598 0.02 . 545 715 116 LEU CB C 44.292 0.03 . 546 715 116 LEU N N 128.004 0.01 . 547 716 117 ASP H H 9.758 0.00 . 548 716 117 ASP C C 176.649 0.00 . 549 716 117 ASP CA C 55.713 0.02 . 550 716 117 ASP CB C 39.606 0.02 . 551 716 117 ASP N N 128.255 0.02 . 552 717 118 GLY H H 8.464 0.01 . 553 717 118 GLY C C 173.742 0.01 . 554 717 118 GLY CA C 45.725 0.02 . 555 717 118 GLY N N 103.351 0.01 . 556 718 119 GLN H H 7.938 0.00 . 557 718 119 GLN C C 173.622 0.01 . 558 718 119 GLN CA C 54.040 0.03 . 559 718 119 GLN CB C 31.902 0.02 . 560 718 119 GLN N N 121.273 0.01 . 561 719 120 GLN H H 8.275 0.00 . 562 719 120 GLN C C 175.963 0.00 . 563 719 120 GLN CA C 55.346 0.02 . 564 719 120 GLN CB C 30.971 0.02 . 565 719 120 GLN N N 120.803 0.00 . 566 720 121 PHE H H 9.544 0.00 . 567 720 121 PHE C C 173.837 0.01 . 568 720 121 PHE CA C 57.183 0.02 . 569 720 121 PHE CB C 44.199 0.03 . 570 720 121 PHE N N 123.891 0.01 . 571 721 122 TYR H H 8.848 0.00 . 572 721 122 TYR C C 174.882 0.01 . 573 721 122 TYR CA C 56.388 0.01 . 574 721 122 TYR CB C 38.617 0.03 . 575 721 122 TYR N N 124.080 0.01 . 576 722 123 TRP H H 8.532 0.00 . 577 722 123 TRP C C 172.599 0.00 . 578 722 123 TRP CA C 62.734 0.00 . 579 722 123 TRP CB C 26.730 0.00 . 580 722 123 TRP N N 127.764 0.01 . 581 723 124 PRO C C 178.338 0.00 . 582 723 124 PRO CA C 65.524 0.01 . 583 723 124 PRO CB C 31.295 0.00 . 584 724 125 VAL H H 7.254 0.00 . 585 724 125 VAL C C 176.813 0.01 . 586 724 125 VAL CA C 60.299 0.01 . 587 724 125 VAL CB C 31.314 0.03 . 588 724 125 VAL N N 108.440 0.01 . 589 725 126 MET H H 7.421 0.00 . 590 725 126 MET C C 175.929 0.01 . 591 725 126 MET CA C 56.059 0.02 . 592 725 126 MET CB C 36.168 0.02 . 593 725 126 MET N N 123.780 0.03 . 594 726 127 ASN H H 8.156 0.00 . 595 726 127 ASN C C 175.021 0.01 . 596 726 127 ASN CA C 51.575 0.03 . 597 726 127 ASN CB C 38.068 0.02 . 598 726 127 ASN N N 119.520 0.03 . 599 727 128 HIS H H 8.713 0.00 . 600 727 128 HIS C C 176.497 0.00 . 601 727 128 HIS CA C 60.006 0.02 . 602 727 128 HIS CB C 30.924 0.02 . 603 727 128 HIS N N 118.057 0.01 . 604 728 129 LYS H H 7.958 0.00 . 605 728 129 LYS C C 177.945 0.03 . 606 728 129 LYS CA C 59.747 0.02 . 607 728 129 LYS CB C 31.225 0.02 . 608 728 129 LYS N N 120.419 0.05 . 609 729 130 ASN H H 8.104 0.00 . 610 729 130 ASN C C 178.002 0.07 . 611 729 130 ASN CA C 55.587 0.01 . 612 729 130 ASN CB C 36.896 0.02 . 613 729 130 ASN N N 116.654 0.00 . 614 730 131 LYS H H 8.172 0.00 . 615 730 131 LYS C C 178.103 0.00 . 616 730 131 LYS CA C 60.613 0.01 . 617 730 131 LYS CB C 34.651 0.02 . 618 730 131 LYS N N 121.494 0.01 . 619 731 132 PHE H H 8.474 0.00 . 620 731 132 PHE C C 177.636 0.01 . 621 731 132 PHE CA C 62.467 0.01 . 622 731 132 PHE CB C 39.882 0.03 . 623 731 132 PHE N N 119.735 0.01 . 624 732 133 MET H H 8.378 0.00 . 625 732 133 MET C C 179.329 0.01 . 626 732 133 MET CA C 57.103 0.02 . 627 732 133 MET CB C 30.140 0.03 . 628 732 133 MET N N 116.260 0.01 . 629 733 134 ALA H H 8.619 0.00 . 630 733 134 ALA C C 181.098 0.00 . 631 733 134 ALA CA C 55.635 0.00 . 632 733 134 ALA CB C 17.762 0.00 . 633 733 134 ALA N N 123.194 0.03 . 634 734 135 ILE H H 8.284 0.01 . 635 734 135 ILE C C 177.959 0.00 . 636 734 135 ILE CA C 66.280 0.01 . 637 734 135 ILE CB C 37.552 0.03 . 638 734 135 ILE N N 121.412 0.06 . 639 735 136 LEU H H 7.891 0.00 . 640 735 136 LEU C C 181.104 0.01 . 641 735 136 LEU CA C 58.772 0.03 . 642 735 136 LEU CB C 40.323 0.03 . 643 735 136 LEU N N 118.543 0.01 . 644 736 137 GLN H H 8.320 0.00 . 645 736 137 GLN C C 177.631 0.01 . 646 736 137 GLN CA C 58.255 0.02 . 647 736 137 GLN CB C 28.267 0.03 . 648 736 137 GLN N N 116.496 0.02 . 649 737 138 HIS H H 7.773 0.00 . 650 737 138 HIS C C 174.832 0.01 . 651 737 138 HIS CA C 58.242 0.01 . 652 737 138 HIS CB C 27.299 0.05 . 653 737 138 HIS N N 119.263 0.01 . 654 738 139 HIS H H 7.273 0.00 . 655 738 139 HIS C C 172.932 0.01 . 656 738 139 HIS CA C 55.912 0.02 . 657 738 139 HIS CB C 29.901 0.05 . 658 738 139 HIS N N 118.607 0.02 . 659 739 140 GLN H H 7.216 0.00 . 660 739 140 GLN C C 180.775 0.00 . 661 739 140 GLN CA C 57.682 0.00 . 662 739 140 GLN CB C 29.831 0.00 . 663 739 140 GLN N N 124.753 0.01 . stop_ save_