data_27508 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignemnts of a Smurf2 HECT domain C-lobe mutant ; _BMRB_accession_number 27508 _BMRB_flat_file_name bmr27508.str _Entry_type original _Submission_date 2018-06-06 _Accession_date 2018-06-06 _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 Jaeckl Magnus . . 2 Stollmaier Carsten . . 3 'Stroh ker' Timo . . 4 Hyz Karolina . . 5 Maspero Elena . . 6 Polo Simona . . 7 Wiesner Silke . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 113 "13C chemical shifts" 234 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-12-07 update BMRB 'update entry citation' 2018-07-12 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27511 'HECT domain C-lobe' 27512 C-lobe stop_ _Original_release_date 2018-06-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Beta-Sheet Augmentation Is a Conserved Mechanism of Priming HECT E3 Ligases for Ubiquitin Ligation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29964046 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jaeckl Magnus . . 2 Stollmaier Carsten . . 3 Strohaeker Timo . . 4 Hyz Karolina . . 5 Maspero Elena . . 6 Polo Simona . . 7 Wiesner Silke . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 430 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3218 _Page_last 3233 _Year 2018 _Details . loop_ _Keyword 'HECT domain' Smurf2 'Ubiquitin ligase' thioester stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name clobe _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label clobe $clobe 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_clobe _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common clobe _Molecular_mass . _Mol_thiol_state 'all free' loop_ _Biological_function 'Ubiquitin ligation' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 122 _Mol_residue_sequence ; GAMGKIDVNDWKVNTRLKHA TPDSNIVKWFWKAVEFFDEE RRARLLQFVTGSSRVPLQGF KALQGAAGPRLFTIHQIDAN TNNLPKAHTCFNRIDIPPYE SYEKLYEKLLTAIEETSGFA VE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 627 GLY 2 628 ALA 3 629 MET 4 630 GLY 5 631 LYS 6 632 ILE 7 633 ASP 8 634 VAL 9 635 ASN 10 636 ASP 11 637 TRP 12 638 LYS 13 639 VAL 14 640 ASN 15 641 THR 16 642 ARG 17 643 LEU 18 644 LYS 19 645 HIS 20 646 ALA 21 647 THR 22 648 PRO 23 649 ASP 24 650 SER 25 651 ASN 26 652 ILE 27 653 VAL 28 654 LYS 29 655 TRP 30 656 PHE 31 657 TRP 32 658 LYS 33 659 ALA 34 660 VAL 35 661 GLU 36 662 PHE 37 663 PHE 38 664 ASP 39 665 GLU 40 666 GLU 41 667 ARG 42 668 ARG 43 669 ALA 44 670 ARG 45 671 LEU 46 672 LEU 47 673 GLN 48 674 PHE 49 675 VAL 50 676 THR 51 677 GLY 52 678 SER 53 679 SER 54 680 ARG 55 681 VAL 56 682 PRO 57 683 LEU 58 684 GLN 59 685 GLY 60 686 PHE 61 687 LYS 62 688 ALA 63 689 LEU 64 690 GLN 65 691 GLY 66 692 ALA 67 693 ALA 68 694 GLY 69 695 PRO 70 696 ARG 71 697 LEU 72 698 PHE 73 699 THR 74 700 ILE 75 701 HIS 76 702 GLN 77 703 ILE 78 704 ASP 79 705 ALA 80 706 ASN 81 707 THR 82 708 ASN 83 709 ASN 84 710 LEU 85 711 PRO 86 712 LYS 87 713 ALA 88 714 HIS 89 715 THR 90 716 CYS 91 717 PHE 92 718 ASN 93 719 ARG 94 720 ILE 95 721 ASP 96 722 ILE 97 723 PRO 98 724 PRO 99 725 TYR 100 726 GLU 101 727 SER 102 728 TYR 103 729 GLU 104 730 LYS 105 731 LEU 106 732 TYR 107 733 GLU 108 734 LYS 109 735 LEU 110 736 LEU 111 737 THR 112 738 ALA 113 739 ILE 114 740 GLU 115 741 GLU 116 742 THR 117 743 SER 118 744 GLY 119 745 PHE 120 746 ALA 121 747 VAL 122 748 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $clobe Human 9606 Eukaryota Metazoa Homo sapiens 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 $clobe 'recombinant technology' . Escherichia coli . pET-M30 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 $clobe 2.1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 1 mM 'natural abundance' D2O 10 '% w/v' '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . 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 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(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' 0.2 . M pH 6.4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.7 na indirect . . . 1 water H 1 protons ppm 4.7 internal indirect . . . 1 water N 15 protons ppm 4.7 na indirect . . . 1 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 $XEASY stop_ loop_ _Experiment_label '3D HNCACB' '3D CBCA(CO)NH' '3D C(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 clobe _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 1 628 2 ALA CA C 49.885 0.000 . 2 628 2 ALA CB C 16.791 0.000 . 3 629 3 MET H H 8.554 0.000 . 4 629 3 MET CA C 52.998 0.000 . 5 629 3 MET CB C 30.187 0.000 . 6 629 3 MET N N 119.951 0.000 . 7 630 4 GLY H H 8.437 0.000 . 8 630 4 GLY CA C 42.604 0.000 . 9 630 4 GLY N N 110.302 0.000 . 10 631 5 LYS H H 8.058 0.000 . 11 631 5 LYS CA C 53.014 0.000 . 12 631 5 LYS CB C 31.412 0.000 . 13 631 5 LYS N N 120.865 0.000 . 14 632 6 ILE H H 9.561 0.000 . 15 632 6 ILE CA C 60.295 0.000 . 16 632 6 ILE CB C 36.467 0.000 . 17 632 6 ILE N N 126.146 0.000 . 18 633 7 ASP H H 9.533 0.000 . 19 633 7 ASP CA C 50.427 0.000 . 20 633 7 ASP CB C 38.332 0.000 . 21 633 7 ASP N N 130.107 0.000 . 22 634 8 VAL H H 8.582 0.000 . 23 634 8 VAL CA C 63.123 0.000 . 24 634 8 VAL CB C 29.246 0.000 . 25 634 8 VAL N N 126.146 0.000 . 26 635 9 ASN H H 8.127 0.000 . 27 635 9 ASN CA C 54.398 0.000 . 28 635 9 ASN CB C 35.564 0.000 . 29 635 9 ASN N N 118.529 0.000 . 30 636 10 ASP H H 7.558 0.000 . 31 636 10 ASP CA C 54.037 0.000 . 32 636 10 ASP CB C 39.897 0.000 . 33 636 10 ASP N N 120.357 0.000 . 34 637 11 TRP H H 7.785 0.000 . 35 637 11 TRP CA C 55.481 0.000 . 36 637 11 TRP CB C 27.802 0.000 . 37 637 11 TRP N N 121.779 0.000 . 38 638 12 LYS H H 7.926 0.000 . 39 638 12 LYS CA C 57.226 0.000 . 40 638 12 LYS CB C 29.908 0.000 . 41 638 12 LYS N N 119.341 0.000 . 42 639 13 VAL H H 7.860 0.000 . 43 639 13 VAL CA C 61.919 0.000 . 44 639 13 VAL CB C 29.186 0.000 . 45 639 13 VAL N N 115.380 0.000 . 46 640 14 ASN H H 7.294 0.000 . 47 640 14 ASN CA C 51.149 0.000 . 48 640 14 ASN CB C 37.249 0.000 . 49 640 14 ASN N N 118.224 0.000 . 50 641 15 THR H H 6.983 0.000 . 51 641 15 THR CA C 60.896 0.000 . 52 641 15 THR CB C 68.478 0.000 . 53 641 15 THR N N 115.583 0.000 . 54 642 16 ARG H H 9.733 0.000 . 55 642 16 ARG CA C 51.088 0.000 . 56 642 16 ARG CB C 29.366 0.000 . 57 642 16 ARG N N 129.294 0.000 . 58 643 17 LEU H H 8.592 0.000 . 59 643 17 LEU CA C 50.547 0.000 . 60 643 17 LEU CB C 41.942 0.000 . 61 643 17 LEU N N 121.604 0.000 . 62 644 18 LYS H H 8.927 0.000 . 63 644 18 LYS CA C 52.713 0.000 . 64 644 18 LYS CB C 32.616 0.000 . 65 644 18 LYS N N 123.302 0.000 . 66 645 19 HIS CA C 54.012 0.000 . 67 645 19 HIS CB C 24.612 0.000 . 68 646 20 ALA H H 7.396 0.000 . 69 646 20 ALA CA C 48.384 0.124 . 70 646 20 ALA CB C 19.370 0.173 . 71 646 20 ALA N N 116.323 0.000 . 72 647 21 THR H H 8.575 0.000 . 73 647 21 THR CA C 57.286 0.000 . 74 647 21 THR CB C 66.673 0.000 . 75 647 21 THR N N 110.505 0.000 . 76 648 22 PRO CA C 62.412 0.000 . 77 648 22 PRO CB C 36.226 0.000 . 78 649 23 ASP H H 7.647 0.006 . 79 649 23 ASP CA C 51.084 0.176 . 80 649 23 ASP CB C 39.020 0.147 . 81 649 23 ASP N N 110.820 0.112 . 82 650 24 SER H H 8.047 0.000 . 83 650 24 SER CA C 57.226 0.000 . 84 650 24 SER CB C 60.596 0.000 . 85 650 24 SER N N 119.341 0.000 . 86 651 25 ASN H H 8.889 0.000 . 87 651 25 ASN CA C 53.315 0.000 . 88 651 25 ASN CB C 33.278 0.000 . 89 651 25 ASN N N 125.740 0.000 . 90 652 26 ILE H H 8.211 0.000 . 91 652 26 ILE CA C 61.498 0.000 . 92 652 26 ILE CB C 35.624 0.000 . 93 652 26 ILE N N 111.216 0.000 . 94 653 27 VAL H H 6.674 0.000 . 95 653 27 VAL CA C 63.725 0.000 . 96 653 27 VAL CB C 29.487 0.000 . 97 653 27 VAL N N 119.646 0.000 . 98 654 28 LYS H H 7.593 0.000 . 99 654 28 LYS CA C 57.166 0.000 . 100 654 28 LYS CB C 29.366 0.000 . 101 654 28 LYS N N 117.919 0.000 . 102 655 29 TRP H H 9.183 0.000 . 103 655 29 TRP CA C 54.819 0.000 . 104 655 29 TRP CB C 27.982 0.000 . 105 655 29 TRP N N 119.443 0.000 . 106 656 30 PHE H H 8.355 0.000 . 107 656 30 PHE CA C 60.235 0.000 . 108 656 30 PHE CB C 35.985 0.000 . 109 656 30 PHE N N 122.287 0.000 . 110 657 31 TRP H H 7.839 0.000 . 111 657 31 TRP CA C 56.624 0.000 . 112 657 31 TRP CB C 26.538 0.000 . 113 657 31 TRP N N 116.193 0.000 . 114 658 32 LYS H H 8.108 0.000 . 115 658 32 LYS CA C 57.046 0.000 . 116 658 32 LYS CB C 30.028 0.000 . 117 658 32 LYS N N 121.880 0.000 . 118 659 33 ALA H H 8.452 0.000 . 119 659 33 ALA CA C 52.593 0.000 . 120 659 33 ALA CB C 14.444 0.000 . 121 659 33 ALA N N 123.099 0.000 . 122 660 34 VAL H H 7.730 0.000 . 123 660 34 VAL CA C 64.627 0.000 . 124 660 34 VAL CB C 28.885 0.000 . 125 660 34 VAL N N 115.685 0.000 . 126 661 35 GLU H H 8.173 0.000 . 127 661 35 GLU CA C 56.805 0.000 . 128 661 35 GLU CB C 27.080 0.000 . 129 661 35 GLU N N 117.562 0.000 . 130 662 36 PHE H H 7.895 0.000 . 131 662 36 PHE CA C 57.527 0.000 . 132 662 36 PHE CB C 37.309 0.000 . 133 662 36 PHE N N 120.070 0.000 . 134 663 37 PHE H H 8.307 0.000 . 135 663 37 PHE CA C 51.931 0.000 . 136 663 37 PHE CB C 36.527 0.000 . 137 663 37 PHE N N 120.612 0.000 . 138 664 38 ASP H H 7.650 0.000 . 139 664 38 ASP CA C 49.705 0.000 . 140 664 38 ASP CB C 38.513 0.000 . 141 664 38 ASP N N 117.513 0.000 . 142 665 39 GLU H H 8.625 0.000 . 143 665 39 GLU CA C 57.632 0.000 . 144 665 39 GLU CB C 26.899 0.000 . 145 665 39 GLU N N 119.544 0.000 . 146 666 40 GLU H H 8.296 0.000 . 147 666 40 GLU CA C 57.162 0.109 . 148 666 40 GLU CB C 26.567 0.000 . 149 666 40 GLU N N 118.084 0.000 . 150 667 41 ARG H H 8.161 0.000 . 151 667 41 ARG CA C 57.453 0.107 . 152 667 41 ARG CB C 26.221 0.016 . 153 667 41 ARG N N 120.458 0.000 . 154 668 42 ARG H H 8.717 0.000 . 155 668 42 ARG CA C 59.443 0.000 . 156 668 42 ARG CB C 28.558 0.036 . 157 668 42 ARG N N 119.544 0.000 . 158 669 43 ALA H H 8.318 0.000 . 159 669 43 ALA CA C 52.855 0.142 . 160 669 43 ALA CB C 15.513 0.047 . 161 669 43 ALA N N 120.865 0.000 . 162 670 44 ARG H H 8.292 0.000 . 163 670 44 ARG CA C 56.444 0.000 . 164 670 44 ARG CB C 27.621 0.000 . 165 670 44 ARG N N 118.935 0.000 . 166 671 45 LEU H H 8.634 0.000 . 167 671 45 LEU CA C 55.842 0.000 . 168 671 45 LEU CB C 38.813 0.000 . 169 671 45 LEU N N 123.302 0.000 . 170 672 46 LEU H H 8.599 0.000 . 171 672 46 LEU CA C 56.263 0.000 . 172 672 46 LEU CB C 38.994 0.000 . 173 672 46 LEU N N 121.271 0.000 . 174 673 47 GLN H H 8.727 0.000 . 175 673 47 GLN CA C 56.564 0.000 . 176 673 47 GLN CB C 25.997 0.000 . 177 673 47 GLN N N 123.099 0.000 . 178 674 48 PHE H H 8.789 0.000 . 179 674 48 PHE CA C 57.467 0.000 . 180 674 48 PHE CB C 37.129 0.000 . 181 674 48 PHE N N 123.201 0.000 . 182 675 49 VAL H H 7.822 0.000 . 183 675 49 VAL CA C 62.702 0.000 . 184 675 49 VAL CB C 30.750 0.000 . 185 675 49 VAL N N 111.521 0.000 . 186 676 50 THR H H 8.237 0.000 . 187 676 50 THR CA C 58.790 0.000 . 188 676 50 THR CB C 70.163 0.000 . 189 676 50 THR N N 128.482 0.000 . 190 677 51 GLY H H 8.497 0.000 . 191 677 51 GLY CA C 42.424 0.000 . 192 677 51 GLY N N 112.130 0.000 . 193 678 52 SER H H 8.137 0.000 . 194 678 52 SER CA C 53.616 0.000 . 195 678 52 SER CB C 62.160 0.000 . 196 678 52 SER N N 114.771 0.000 . 197 679 53 SER H H 8.478 0.000 . 198 679 53 SER CA C 55.601 0.000 . 199 679 53 SER CB C 61.679 0.000 . 200 679 53 SER N N 118.224 0.000 . 201 680 54 ARG H H 7.865 0.000 . 202 680 54 ARG CA C 52.172 0.000 . 203 680 54 ARG CB C 29.126 0.000 . 204 680 54 ARG N N 119.544 0.000 . 205 681 55 VAL H H 8.225 0.000 . 206 681 55 VAL CA C 56.985 0.000 . 207 681 55 VAL CB C 31.051 0.000 . 208 681 55 VAL N N 125.029 0.000 . 209 682 56 PRO CA C 59.994 0.000 . 210 682 56 PRO CB C 29.487 0.000 . 211 683 57 LEU H H 8.603 0.000 . 212 683 57 LEU CA C 55.541 0.000 . 213 683 57 LEU CB C 39.054 0.000 . 214 683 57 LEU N N 124.826 0.000 . 215 684 58 GLN H H 8.152 0.000 . 216 684 58 GLN CA C 53.917 0.000 . 217 684 58 GLN CB C 25.756 0.000 . 218 684 58 GLN N N 113.349 0.000 . 219 685 59 GLY H H 7.941 0.000 . 220 685 59 GLY CA C 41.521 0.000 . 221 685 59 GLY N N 107.357 0.000 . 222 686 60 PHE H H 9.470 0.000 . 223 686 60 PHE CA C 60.716 0.000 . 224 686 60 PHE CB C 36.587 0.000 . 225 686 60 PHE N N 118.326 0.000 . 226 687 61 LYS H H 9.373 0.000 . 227 687 61 LYS CA C 55.662 0.000 . 228 687 61 LYS CB C 28.584 0.000 . 229 687 61 LYS N N 120.966 0.000 . 230 688 62 ALA H H 7.626 0.000 . 231 688 62 ALA CA C 47.960 0.000 . 232 688 62 ALA CB C 17.332 0.000 . 233 688 62 ALA N N 121.779 0.000 . 234 689 63 LEU H H 6.952 0.000 . 235 689 63 LEU CA C 54.639 0.000 . 236 689 63 LEU CB C 40.438 0.000 . 237 689 63 LEU N N 121.982 0.000 . 238 690 64 GLN H H 9.069 0.000 . 239 690 64 GLN CA C 52.593 0.000 . 240 690 64 GLN CB C 28.885 0.000 . 241 690 64 GLN N N 123.810 0.000 . 242 691 65 GLY H H 8.661 0.000 . 243 691 65 GLY CA C 41.358 0.198 . 244 691 65 GLY N N 112.029 0.000 . 245 692 66 ALA H H 8.294 0.000 . 246 692 66 ALA CA C 52.172 0.000 . 247 692 66 ALA CB C 16.068 0.000 . 248 692 66 ALA N N 123.810 0.000 . 249 693 67 ALA H H 8.615 0.000 . 250 693 67 ALA CA C 49.047 0.185 . 251 693 67 ALA CB C 17.002 0.151 . 252 693 67 ALA N N 118.935 0.000 . 253 694 68 GLY H H 7.498 0.000 . 254 694 68 GLY CA C 42.063 0.000 . 255 694 68 GLY N N 107.865 0.000 . 256 695 69 PRO CA C 61.398 0.000 . 257 695 69 PRO CB C 29.727 0.000 . 258 696 70 ARG H H 8.305 0.000 . 259 696 70 ARG CA C 52.201 0.000 . 260 696 70 ARG CB C 29.319 0.000 . 261 696 70 ARG N N 125.667 0.000 . 262 697 71 LEU H H 8.312 0.000 . 263 697 71 LEU CA C 53.194 0.000 . 264 697 71 LEU CB C 38.934 0.000 . 265 697 71 LEU N N 125.638 0.000 . 266 698 72 PHE H H 9.400 0.000 . 267 698 72 PHE CA C 57.046 0.000 . 268 698 72 PHE CB C 36.888 0.000 . 269 698 72 PHE N N 124.419 0.000 . 270 699 73 THR H H 8.704 0.000 . 271 699 73 THR CA C 58.490 0.000 . 272 699 73 THR CB C 70.404 0.000 . 273 699 73 THR N N 124.623 0.000 . 274 700 74 ILE H H 8.470 0.000 . 275 700 74 ILE CA C 58.008 0.000 . 276 700 74 ILE CB C 37.309 0.000 . 277 700 74 ILE N N 125.870 0.000 . 278 701 75 HIS H H 9.175 0.000 . 279 701 75 HIS CA C 48.982 0.000 . 280 701 75 HIS CB C 29.848 0.000 . 281 701 75 HIS N N 128.787 0.000 . 282 702 76 GLN H H 7.780 0.000 . 283 702 76 GLN CA C 52.954 0.000 . 284 702 76 GLN CB C 26.779 0.000 . 285 702 76 GLN N N 127.568 0.000 . 286 703 77 ILE H H 7.554 0.000 . 287 703 77 ILE CA C 56.504 0.000 . 288 703 77 ILE CB C 38.212 0.000 . 289 703 77 ILE N N 121.677 0.000 . 290 704 78 ASP H H 8.289 0.000 . 291 704 78 ASP CA C 50.908 0.000 . 292 704 78 ASP CB C 37.309 0.000 . 293 704 78 ASP N N 121.828 0.000 . 294 705 79 ALA H H 7.022 0.000 . 295 705 79 ALA CA C 47.899 0.000 . 296 705 79 ALA CB C 20.100 0.000 . 297 705 79 ALA N N 124.521 0.000 . 298 706 80 ASN H H 8.300 0.000 . 299 706 80 ASN CA C 51.750 0.000 . 300 706 80 ASN CB C 36.647 0.000 . 301 706 80 ASN N N 119.167 0.000 . 302 707 81 THR H H 8.537 0.000 . 303 707 81 THR CA C 60.716 0.000 . 304 707 81 THR CB C 65.289 0.000 . 305 707 81 THR N N 114.974 0.000 . 306 708 82 ASN H H 8.981 0.000 . 307 708 82 ASN CA C 51.115 0.000 . 308 708 82 ASN CB C 36.415 0.000 . 309 708 82 ASN N N 117.107 0.000 . 310 709 83 ASN H H 7.937 0.000 . 311 709 83 ASN CA C 50.968 0.000 . 312 709 83 ASN CB C 36.166 0.000 . 313 709 83 ASN N N 120.386 0.000 . 314 710 84 LEU H H 8.765 0.000 . 315 710 84 LEU CA C 51.269 0.000 . 316 710 84 LEU CB C 38.874 0.000 . 317 710 84 LEU N N 120.763 0.000 . 318 711 85 PRO CA C 60.891 0.000 . 319 711 85 PRO CB C 30.694 0.000 . 320 712 86 LYS H H 8.333 0.001 . 321 712 86 LYS CA C 51.964 0.093 . 322 712 86 LYS CB C 33.802 0.223 . 323 712 86 LYS N N 120.995 0.000 . 324 713 87 ALA H H 8.496 0.000 . 325 713 87 ALA CA C 47.899 0.000 . 326 713 87 ALA CB C 19.919 0.000 . 327 713 87 ALA N N 125.796 0.000 . 328 714 88 HIS H H 8.912 0.000 . 329 714 88 HIS CA C 51.450 0.000 . 330 714 88 HIS CB C 28.705 0.000 . 331 714 88 HIS N N 121.068 0.000 . 332 715 89 THR H H 8.831 0.000 . 333 715 89 THR CA C 62.280 0.000 . 334 715 89 THR CB C 65.891 0.000 . 335 715 89 THR N N 118.630 0.000 . 336 716 90 CYS H H 8.369 0.000 . 337 716 90 CYS CA C 57.768 0.000 . 338 716 90 CYS CB C 24.914 0.000 . 339 716 90 CYS N N 117.716 0.000 . 340 717 91 PHE H H 7.389 0.000 . 341 717 91 PHE CA C 52.789 0.136 . 342 717 91 PHE CB C 38.526 0.134 . 343 717 91 PHE N N 116.091 0.000 . 344 718 92 ASN H H 7.901 0.000 . 345 718 92 ASN CA C 52.051 0.000 . 346 718 92 ASN CB C 34.842 0.000 . 347 718 92 ASN N N 117.919 0.000 . 348 719 93 ARG H H 7.169 0.000 . 349 719 93 ARG CA C 50.848 0.000 . 350 719 93 ARG CB C 34.180 0.000 . 351 719 93 ARG N N 114.873 0.000 . 352 720 94 ILE H H 8.745 0.000 . 353 720 94 ILE CA C 55.481 0.000 . 354 720 94 ILE CB C 38.874 0.000 . 355 720 94 ILE N N 125.130 0.000 . 356 721 95 ASP H H 9.327 0.000 . 357 721 95 ASP CA C 49.825 0.000 . 358 721 95 ASP CB C 38.813 0.000 . 359 721 95 ASP N N 130.107 0.000 . 360 722 96 ILE H H 9.045 0.000 . 361 722 96 ILE CA C 56.203 0.000 . 362 722 96 ILE CB C 38.513 0.000 . 363 722 96 ILE N N 123.969 0.000 . 364 724 98 PRO CA C 58.610 0.000 . 365 724 98 PRO CB C 24.793 0.000 . 366 725 99 TYR H H 8.261 0.000 . 367 725 99 TYR CA C 56.444 0.000 . 368 725 99 TYR CB C 37.971 0.000 . 369 725 99 TYR N N 121.982 0.000 . 370 726 100 GLU H H 10.311 0.000 . 371 726 100 GLU CA C 56.985 0.000 . 372 726 100 GLU CB C 27.020 0.000 . 373 726 100 GLU N N 116.498 0.000 . 374 727 101 SER H H 7.350 0.000 . 375 727 101 SER CA C 53.977 0.000 . 376 727 101 SER CB C 63.664 0.000 . 377 727 101 SER N N 110.505 0.000 . 378 728 102 TYR H H 7.540 0.000 . 379 728 102 TYR CA C 58.490 0.000 . 380 728 102 TYR CB C 34.842 0.000 . 381 728 102 TYR N N 121.334 0.000 . 382 729 103 GLU H H 8.538 0.000 . 383 729 103 GLU CA C 58.249 0.000 . 384 729 103 GLU CB C 25.696 0.000 . 385 729 103 GLU N N 116.802 0.000 . 386 730 104 LYS H H 7.507 0.000 . 387 730 104 LYS CA C 56.023 0.000 . 388 730 104 LYS CB C 30.450 0.000 . 389 730 104 LYS N N 120.052 0.000 . 390 731 105 LEU H H 7.286 0.000 . 391 731 105 LEU CA C 57.046 0.000 . 392 731 105 LEU CB C 38.392 0.000 . 393 731 105 LEU N N 119.341 0.000 . 394 732 106 TYR H H 8.750 0.000 . 395 732 106 TYR CA C 60.114 0.000 . 396 732 106 TYR CB C 35.504 0.000 . 397 732 106 TYR N N 119.544 0.000 . 398 733 107 GLU H H 7.686 0.000 . 399 733 107 GLU CA C 56.925 0.000 . 400 733 107 GLU CB C 27.381 0.000 . 401 733 107 GLU N N 116.193 0.000 . 402 734 108 LYS H H 8.248 0.000 . 403 734 108 LYS CA C 55.842 0.000 . 404 734 108 LYS CB C 29.727 0.000 . 405 734 108 LYS N N 119.951 0.000 . 406 735 109 LEU H H 8.887 0.000 . 407 735 109 LEU CA C 55.541 0.000 . 408 735 109 LEU CB C 40.498 0.000 . 409 735 109 LEU N N 120.458 0.000 . 410 736 110 LEU H H 8.218 0.000 . 411 736 110 LEU CA C 55.481 0.000 . 412 736 110 LEU CB C 38.994 0.000 . 413 736 110 LEU N N 117.716 0.000 . 414 737 111 THR H H 7.940 0.000 . 415 737 111 THR CA C 64.266 0.000 . 416 737 111 THR CB C 66.131 0.000 . 417 737 111 THR N N 114.260 0.000 . 418 738 112 ALA H H 7.955 0.000 . 419 738 112 ALA CA C 52.232 0.000 . 420 738 112 ALA CB C 15.948 0.000 . 421 738 112 ALA N N 121.880 0.000 . 422 739 113 ILE H H 7.603 0.000 . 423 739 113 ILE CA C 60.656 0.000 . 424 739 113 ILE CB C 35.263 0.000 . 425 739 113 ILE N N 109.388 0.000 . 426 740 114 GLU H H 7.741 0.000 . 427 740 114 GLU CA C 54.939 0.000 . 428 740 114 GLU CB C 27.321 0.000 . 429 740 114 GLU N N 120.865 0.000 . 430 741 115 GLU H H 7.797 0.000 . 431 741 115 GLU CA C 54.759 0.000 . 432 741 115 GLU CB C 27.200 0.000 . 433 741 115 GLU N N 119.723 0.000 . 434 742 116 THR H H 7.922 0.000 . 435 742 116 THR CA C 59.633 0.000 . 436 742 116 THR CB C 67.215 0.000 . 437 742 116 THR N N 114.060 0.000 . 438 743 117 SER H H 8.329 0.000 . 439 743 117 SER CA C 56.401 0.000 . 440 743 117 SER CB C 61.181 0.000 . 441 743 117 SER N N 118.326 0.000 . 442 744 118 GLY H H 8.390 0.000 . 443 744 118 GLY CA C 42.664 0.000 . 444 744 118 GLY N N 110.505 0.000 . 445 745 119 PHE H H 7.987 0.000 . 446 745 119 PHE CA C 54.759 0.000 . 447 745 119 PHE CB C 37.008 0.000 . 448 745 119 PHE N N 119.748 0.000 . 449 746 120 ALA H H 8.249 0.000 . 450 746 120 ALA CA C 49.464 0.000 . 451 746 120 ALA CB C 16.851 0.000 . 452 746 120 ALA N N 126.146 0.000 . 453 747 121 VAL H H 8.152 0.000 . 454 747 121 VAL CA C 59.813 0.000 . 455 747 121 VAL CB C 30.450 0.000 . 456 747 121 VAL N N 119.849 0.000 . 457 748 122 GLU H H 7.981 0.000 . 458 748 122 GLU CA C 55.532 0.000 . 459 748 122 GLU CB C 28.956 0.000 . 460 748 122 GLU N N 129.294 0.000 . stop_ save_