data_50108 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shift assignments for VARP 687-747 ; _BMRB_accession_number 50108 _BMRB_flat_file_name bmr50108.str _Entry_type original _Submission_date 2019-11-29 _Accession_date 2019-11-29 _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 Owen David J. . 2 Neuhaus David . . 3 Yang Ji-Chun . . 4 Crawley-Snowdon Harriet . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 307 "13C chemical shifts" 181 "15N chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-16 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 34461 'complex of the VPS29 and the VARP' 50107 'free components (VPS29)' stop_ _Original_release_date 2019-12-02 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mechanism and evolution of the Zn-fingernail required for interaction of VARP with VPS29 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33024112 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Crawley-Snowdon Harriet . . 2 Yang Ji-Chun C. . 3 Zaccai Nathan R. . 4 Davis Luther J. . 5 Wartosch Lena . . 6 Herman Emily K. . 7 Bright Nicholas A. . 8 Swarbrick James S. . 9 Collins Brett M. . 10 Jackson Lauren P. . 11 Seaman Matthew . . 12 Luzio 'J Paul' P. . 13 Dacks Joel B. . 14 Neuhaus David . . 15 Owen David J. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 11 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5031 _Page_last 5031 _Year 2020 _Details . loop_ _Keyword 'VARP, retromer, NMR complex structure, Zinc finger, endosome' stop_ save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'VARP 687-747' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'VARP 687-747' $entity_1 'zinc ion' $entity_ZN 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; GPLGSTEEDLEDAEDTVSAA DPEFCHPLCQCPKCAPAQKR LAKVPASGLGVNVTSQDGSS W ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 687 GLY 2 688 PRO 3 689 LEU 4 690 GLY 5 691 SER 6 692 THR 7 693 GLU 8 694 GLU 9 695 ASP 10 696 LEU 11 697 GLU 12 698 ASP 13 699 ALA 14 700 GLU 15 701 ASP 16 702 THR 17 703 VAL 18 704 SER 19 705 ALA 20 706 ALA 21 707 ASP 22 708 PRO 23 709 GLU 24 710 PHE 25 711 CYS 26 712 HIS 27 713 PRO 28 714 LEU 29 715 CYS 30 716 GLN 31 717 CYS 32 718 PRO 33 719 LYS 34 720 CYS 35 721 ALA 36 722 PRO 37 723 ALA 38 724 GLN 39 725 LYS 40 726 ARG 41 727 LEU 42 728 ALA 43 729 LYS 44 730 VAL 45 731 PRO 46 732 ALA 47 733 SER 48 734 GLY 49 735 LEU 50 736 GLY 51 737 VAL 52 738 ASN 53 739 VAL 54 740 THR 55 741 SER 56 742 GLN 57 743 ASP 58 744 GLY 59 745 SER 60 746 SER 61 747 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_type _Vector_name $entity_1 'recombinant technology' . Escherichia coli BL21 DE3 plasmid pGEXVARPfingernail2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'H2O sample of 15N,13C-labelled VARP 687-747' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.45 mM '[U-98% 13C; U-98% 15N]' TRIS 20 mM [U-2H] 'sodium chloride' 200 mM 'natural abundance' DTT 1 mM [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'D2O sample of 15N,13C-labelled VARP 687-747' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.45 mM '[U-98% 13C; U-98% 15N]' TRIS 20 mM [U-2H] 'sodium chloride' 200 mM 'natural abundance' DTT 1 mM [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CcpNMR _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details Analysis save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance-III _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance-1 _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_full-width_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC full-width' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_constant_time_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic constant time' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_constant_time_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic constant time' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_3D_CBCANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HBHANH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHANH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_[1H-13C-1H]_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [1H-13C-1H] HCCH-COSY' _Sample_label $sample_1 save_ save_3D_[1H-13C-1H]_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [1H-13C-1H] HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_[13C-13C-1H]_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [13C-13C-1H] HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HACAHB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACAHB' _Sample_label $sample_1 save_ save_3D_HNHB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_3D_15N_NOESY-HSQC_(50ms_mixing_time)_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY-HSQC (50ms mixing time)' _Sample_label $sample_1 save_ save_3D_15N_NOESY-HSQC_(150ms_mixing_time)_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N NOESY-HSQC (150ms mixing time)' _Sample_label $sample_1 save_ save_3D_13C_NOESY-HSQC_aliphatic_(150ms_mixing_time)_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC aliphatic (150ms mixing time)' _Sample_label $sample_1 save_ save_3D_13C_NOESY-HSQC_aromatic_(150ms_mixing_time)_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C NOESY-HSQC aromatic (150ms mixing time)' _Sample_label $sample_2 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' 200 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 TSP-d4 C 13 'methyl protons' ppm 0.0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 TSP-d4 H 1 'methyl protons' ppm 0.0 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1 TSP-d4 N 15 'methyl protons' ppm 0.0 external indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC aliphatic constant time' '2D 1H-13C HSQC aromatic constant time' '3D CBCANH' '3D CBCA(CO)NH' '3D HBHANH' '3D HBHA(CO)NH' '3D [1H-13C-1H] HCCH-COSY' '3D [1H-13C-1H] HCCH-TOCSY' '3D [13C-13C-1H] HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'VARP 687-747' _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 1 688 2 PRO HA H 4.492 0.02 1 2 688 2 PRO HB2 H 2.341 0.02 2 3 688 2 PRO HB3 H 1.972 0.02 2 4 688 2 PRO HG2 H 2.040 0.02 2 5 688 2 PRO HD2 H 4.140 0.02 2 6 688 2 PRO HD3 H 3.605 0.02 2 7 688 2 PRO CA C 63.178 0.1 1 8 688 2 PRO CB C 32.343 0.1 1 9 688 2 PRO CG C 27.114 0.1 1 10 688 2 PRO CD C 49.749 0.1 1 11 689 3 LEU H H 8.590 0.02 1 12 689 3 LEU HA H 4.367 0.02 1 13 689 3 LEU HB2 H 1.711 0.02 2 14 689 3 LEU HB3 H 1.635 0.02 2 15 689 3 LEU HD1 H 0.963 0.02 2 16 689 3 LEU HD2 H 0.917 0.02 2 17 689 3 LEU CA C 55.500 0.1 1 18 689 3 LEU CB C 42.155 0.1 1 19 689 3 LEU CG C 27.078 0.1 1 20 689 3 LEU CD1 C 24.938 0.1 2 21 689 3 LEU CD2 C 23.511 0.1 2 22 689 3 LEU N N 122.226 0.1 1 23 690 4 GLY H H 8.470 0.02 1 24 690 4 GLY HA2 H 4.074 0.02 2 25 690 4 GLY HA3 H 3.979 0.02 2 26 690 4 GLY CA C 45.350 0.1 1 27 690 4 GLY N N 110.236 0.1 1 28 691 5 SER H H 8.232 0.02 1 29 691 5 SER HA H 4.590 0.02 1 30 691 5 SER HB2 H 3.960 0.02 2 31 691 5 SER HB3 H 3.886 0.02 2 32 691 5 SER CA C 58.309 0.1 1 33 691 5 SER CB C 64.157 0.1 1 34 691 5 SER N N 115.716 0.1 1 35 692 6 THR H H 8.388 0.02 1 36 692 6 THR HA H 4.438 0.02 1 37 692 6 THR HB H 4.344 0.02 1 38 692 6 THR HG2 H 1.234 0.02 1 39 692 6 THR CA C 62.054 0.1 1 40 692 6 THR CB C 69.841 0.1 1 41 692 6 THR CG2 C 21.643 0.1 1 42 692 6 THR N N 115.610 0.1 1 43 693 7 GLU H H 8.474 0.02 1 44 693 7 GLU HA H 4.302 0.02 1 45 693 7 GLU HB2 H 2.097 0.02 2 46 693 7 GLU HB3 H 1.947 0.02 2 47 693 7 GLU HG2 H 2.291 0.02 2 48 693 7 GLU HG3 H 2.084 0.02 2 49 693 7 GLU CA C 57.004 0.1 1 50 693 7 GLU CB C 30.201 0.1 1 51 693 7 GLU CG C 36.503 0.1 1 52 693 7 GLU N N 122.514 0.1 1 53 694 8 GLU H H 8.343 0.02 1 54 694 8 GLU HA H 4.262 0.02 1 55 694 8 GLU HB2 H 2.076 0.02 2 56 694 8 GLU HB3 H 1.932 0.02 2 57 694 8 GLU HG2 H 2.298 0.02 2 58 694 8 GLU HG3 H 2.255 0.02 2 59 694 8 GLU CA C 56.745 0.1 1 60 694 8 GLU CB C 30.458 0.1 1 61 694 8 GLU CG C 36.393 0.1 1 62 694 8 GLU N N 121.103 0.1 1 63 695 9 ASP H H 8.352 0.02 1 64 695 9 ASP HA H 4.620 0.02 1 65 695 9 ASP HB2 H 2.745 0.02 2 66 695 9 ASP HB3 H 2.618 0.02 2 67 695 9 ASP CA C 54.513 0.1 1 68 695 9 ASP CB C 41.131 0.1 1 69 695 9 ASP N N 121.344 0.1 1 70 696 10 LEU H H 8.176 0.02 1 71 696 10 LEU HA H 4.365 0.02 1 72 696 10 LEU HB2 H 1.668 0.02 2 73 696 10 LEU HB3 H 1.607 0.02 2 74 696 10 LEU HD1 H 0.942 0.02 2 75 696 10 LEU HD2 H 0.882 0.02 2 76 696 10 LEU CA C 55.145 0.1 1 77 696 10 LEU CB C 42.446 0.1 1 78 696 10 LEU CG C 26.993 0.1 1 79 696 10 LEU CD1 C 25.000 0.1 2 80 696 10 LEU CD2 C 23.485 0.1 2 81 696 10 LEU N N 122.705 0.1 1 82 697 11 GLU H H 8.401 0.02 1 83 697 11 GLU HA H 4.260 0.02 1 84 697 11 GLU HB2 H 2.053 0.02 2 85 697 11 GLU HB3 H 1.961 0.02 2 86 697 11 GLU HG2 H 2.297 0.02 2 87 697 11 GLU HG3 H 2.261 0.02 2 88 697 11 GLU CA C 56.780 0.1 1 89 697 11 GLU CB C 30.421 0.1 1 90 697 11 GLU CG C 36.303 0.1 1 91 697 11 GLU N N 121.935 0.1 1 92 698 12 ASP H H 8.390 0.02 1 93 698 12 ASP HA H 4.603 0.02 1 94 698 12 ASP HB2 H 2.716 0.02 2 95 698 12 ASP HB3 H 2.609 0.02 2 96 698 12 ASP CA C 54.323 0.1 1 97 698 12 ASP CB C 41.183 0.1 1 98 698 12 ASP N N 121.805 0.1 1 99 699 13 ALA H H 8.238 0.02 1 100 699 13 ALA HA H 4.343 0.02 1 101 699 13 ALA HB H 1.419 0.02 1 102 699 13 ALA CA C 52.579 0.1 1 103 699 13 ALA CB C 19.644 0.1 1 104 699 13 ALA N N 124.772 0.1 1 105 700 14 GLU H H 8.450 0.02 1 106 700 14 GLU HA H 4.264 0.02 1 107 700 14 GLU HB2 H 2.069 0.02 2 108 700 14 GLU HB3 H 1.970 0.02 2 109 700 14 GLU HG2 H 2.298 0.02 2 110 700 14 GLU HG3 H 2.241 0.02 2 111 700 14 GLU CA C 56.752 0.1 1 112 700 14 GLU CB C 30.486 0.1 1 113 700 14 GLU CG C 36.350 0.1 1 114 700 14 GLU N N 120.257 0.1 1 115 701 15 ASP H H 8.416 0.02 1 116 701 15 ASP HA H 4.672 0.02 1 117 701 15 ASP HB2 H 2.737 0.02 2 118 701 15 ASP HB3 H 2.655 0.02 2 119 701 15 ASP CA C 54.386 0.1 1 120 701 15 ASP CB C 41.143 0.1 1 121 701 15 ASP N N 121.537 0.1 1 122 702 16 THR H H 8.138 0.02 1 123 702 16 THR HA H 4.341 0.02 1 124 702 16 THR HB H 4.236 0.02 1 125 702 16 THR HG2 H 1.205 0.02 1 126 702 16 THR CA C 62.082 0.1 1 127 702 16 THR CB C 69.887 0.1 1 128 702 16 THR CG2 C 21.615 0.1 1 129 702 16 THR N N 114.855 0.1 1 130 703 17 VAL H H 8.181 0.02 1 131 703 17 VAL HA H 4.151 0.02 1 132 703 17 VAL HB H 2.112 0.02 1 133 703 17 VAL HG1 H 0.970 0.02 2 134 703 17 VAL HG2 H 0.945 0.02 2 135 703 17 VAL CA C 62.558 0.1 1 136 703 17 VAL CB C 32.740 0.1 1 137 703 17 VAL CG1 C 20.779 0.1 2 138 703 17 VAL CG2 C 21.266 0.1 2 139 703 17 VAL N N 122.859 0.1 1 140 704 18 SER H H 8.430 0.02 1 141 704 18 SER HA H 4.449 0.02 1 142 704 18 SER HB2 H 3.855 0.02 2 143 704 18 SER CA C 58.325 0.1 1 144 704 18 SER CB C 63.942 0.1 1 145 704 18 SER N N 119.949 0.1 1 146 705 19 ALA H H 8.329 0.02 1 147 705 19 ALA HA H 4.325 0.02 1 148 705 19 ALA HB H 1.385 0.02 1 149 705 19 ALA CA C 52.357 0.1 1 150 705 19 ALA CB C 19.329 0.1 1 151 705 19 ALA N N 126.558 0.1 1 152 706 20 ALA H H 8.173 0.02 1 153 706 20 ALA HA H 4.305 0.02 1 154 706 20 ALA HB H 1.357 0.02 1 155 706 20 ALA CA C 52.141 0.1 1 156 706 20 ALA CB C 19.480 0.1 1 157 706 20 ALA N N 123.382 0.1 1 158 707 21 ASP H H 8.260 0.02 1 159 707 21 ASP HA H 4.813 0.02 1 160 707 21 ASP HB2 H 2.684 0.02 2 161 707 21 ASP HB3 H 2.469 0.02 2 162 707 21 ASP CA C 52.674 0.1 1 163 707 21 ASP CB C 40.785 0.1 1 164 707 21 ASP N N 121.559 0.1 1 165 708 22 PRO HA H 4.333 0.02 1 166 708 22 PRO HB2 H 2.135 0.02 2 167 708 22 PRO HB3 H 1.663 0.02 2 168 708 22 PRO HG2 H 1.975 0.02 2 169 708 22 PRO HG3 H 1.901 0.02 2 170 708 22 PRO HD2 H 3.809 0.02 2 171 708 22 PRO HD3 H 3.671 0.02 2 172 708 22 PRO CA C 63.030 0.1 1 173 708 22 PRO CB C 32.048 0.1 1 174 708 22 PRO CG C 27.270 0.1 1 175 708 22 PRO CD C 50.631 0.1 1 176 709 23 GLU H H 8.326 0.02 1 177 709 23 GLU HA H 4.126 0.02 1 178 709 23 GLU HB2 H 1.880 0.02 2 179 709 23 GLU HB3 H 1.800 0.02 2 180 709 23 GLU HG2 H 2.170 0.02 2 181 709 23 GLU HG3 H 2.055 0.02 2 182 709 23 GLU CA C 56.247 0.1 1 183 709 23 GLU CB C 30.217 0.1 1 184 709 23 GLU CG C 36.298 0.1 1 185 709 23 GLU N N 120.474 0.1 1 186 710 24 PHE H H 7.995 0.02 1 187 710 24 PHE HA H 5.201 0.02 1 188 710 24 PHE HB2 H 3.334 0.02 2 189 710 24 PHE HB3 H 2.758 0.02 2 190 710 24 PHE HD1 H 7.209 0.02 1 191 710 24 PHE HD2 H 7.209 0.02 1 192 710 24 PHE HE1 H 7.334 0.02 1 193 710 24 PHE HE2 H 7.334 0.02 1 194 710 24 PHE HZ H 7.126 0.02 1 195 710 24 PHE CA C 56.415 0.1 1 196 710 24 PHE CB C 40.705 0.1 1 197 710 24 PHE CD2 C 131.874 0.1 1 198 710 24 PHE CE2 C 131.316 0.1 1 199 710 24 PHE CZ C 129.375 0.1 1 200 710 24 PHE N N 120.819 0.1 1 201 711 25 CYS H H 8.216 0.02 1 202 711 25 CYS HA H 4.085 0.02 1 203 711 25 CYS HB2 H 3.129 0.02 2 204 711 25 CYS HB3 H 2.853 0.02 2 205 711 25 CYS CA C 62.396 0.1 1 206 711 25 CYS CB C 32.095 0.1 1 207 711 25 CYS N N 124.174 0.1 1 208 712 26 HIS H H 7.777 0.02 1 209 712 26 HIS HA H 4.761 0.02 1 210 712 26 HIS HB2 H 3.336 0.02 2 211 712 26 HIS HB3 H 3.269 0.02 2 212 712 26 HIS HD2 H 7.121 0.02 1 213 712 26 HIS HE1 H 7.592 0.02 1 214 712 26 HIS CA C 55.018 0.1 1 215 712 26 HIS CB C 29.846 0.1 1 216 712 26 HIS CD2 C 120.120 0.1 1 217 712 26 HIS CE1 C 138.946 0.1 1 218 712 26 HIS N N 114.888 0.1 1 219 713 27 PRO HA H 4.257 0.02 1 220 713 27 PRO HB2 H 2.466 0.02 2 221 713 27 PRO HB3 H 1.888 0.02 2 222 713 27 PRO HG2 H 2.163 0.02 2 223 713 27 PRO HG3 H 2.035 0.02 2 224 713 27 PRO HD2 H 3.957 0.02 2 225 713 27 PRO HD3 H 3.553 0.02 2 226 713 27 PRO CA C 66.161 0.1 1 227 713 27 PRO CB C 32.391 0.1 1 228 713 27 PRO CG C 27.972 0.1 1 229 713 27 PRO CD C 50.722 0.1 1 230 714 28 LEU H H 8.426 0.02 1 231 714 28 LEU HA H 4.467 0.02 1 232 714 28 LEU HB2 H 1.863 0.02 2 233 714 28 LEU HB3 H 1.790 0.02 2 234 714 28 LEU HG H 1.632 0.02 1 235 714 28 LEU HD1 H 0.972 0.02 2 236 714 28 LEU HD2 H 0.878 0.02 2 237 714 28 LEU CA C 53.697 0.1 1 238 714 28 LEU CB C 41.197 0.1 1 239 714 28 LEU CG C 27.552 0.1 1 240 714 28 LEU CD1 C 25.255 0.1 2 241 714 28 LEU CD2 C 22.769 0.1 2 242 714 28 LEU N N 116.028 0.1 1 243 715 29 CYS H H 7.235 0.02 1 244 715 29 CYS HA H 3.602 0.02 1 245 715 29 CYS HB2 H 3.080 0.02 2 246 715 29 CYS HB3 H 2.449 0.02 2 247 715 29 CYS CA C 62.699 0.1 1 248 715 29 CYS CB C 31.717 0.1 1 249 715 29 CYS N N 124.391 0.1 1 250 716 30 GLN H H 8.412 0.02 1 251 716 30 GLN HA H 4.521 0.02 1 252 716 30 GLN HB2 H 2.469 0.02 2 253 716 30 GLN HB3 H 1.704 0.02 2 254 716 30 GLN HG2 H 2.382 0.02 2 255 716 30 GLN HG3 H 2.341 0.02 2 256 716 30 GLN HE21 H 6.400 0.02 1 257 716 30 GLN HE22 H 7.399 0.02 1 258 716 30 GLN CA C 54.403 0.1 1 259 716 30 GLN CB C 28.927 0.1 1 260 716 30 GLN CG C 33.080 0.1 1 261 716 30 GLN N N 125.909 0.1 1 262 716 30 GLN NE2 N 110.684 0.1 1 263 717 31 CYS HA H 4.855 0.02 1 264 718 32 PRO HA H 4.319 0.02 1 265 718 32 PRO HB2 H 1.917 0.02 2 266 718 32 PRO HB3 H 2.463 0.02 2 267 718 32 PRO HG2 H 2.173 0.02 2 268 718 32 PRO HG3 H 2.034 0.02 2 269 718 32 PRO HD2 H 3.962 0.02 2 270 718 32 PRO HD3 H 3.684 0.02 2 271 718 32 PRO CA C 65.624 0.1 1 272 718 32 PRO CB C 32.169 0.1 1 273 718 32 PRO CG C 28.167 0.1 1 274 718 32 PRO CD C 50.247 0.1 1 275 719 33 LYS H H 8.716 0.02 1 276 719 33 LYS HA H 4.227 0.02 1 277 719 33 LYS HB2 H 1.898 0.02 2 278 719 33 LYS HB3 H 1.850 0.02 2 279 719 33 LYS HG2 H 1.546 0.02 2 280 719 33 LYS HG3 H 1.434 0.02 2 281 719 33 LYS HD2 H 1.675 0.02 2 282 719 33 LYS HE2 H 2.985 0.02 2 283 719 33 LYS CA C 58.537 0.1 1 284 719 33 LYS CB C 33.510 0.1 1 285 719 33 LYS CG C 25.091 0.1 1 286 719 33 LYS CD C 29.308 0.1 1 287 719 33 LYS CE C 42.054 0.1 1 288 719 33 LYS N N 118.174 0.1 1 289 720 34 CYS H H 7.932 0.02 1 290 720 34 CYS HA H 4.157 0.02 1 291 720 34 CYS HB2 H 2.973 0.02 2 292 720 34 CYS HB3 H 2.547 0.02 2 293 720 34 CYS CA C 62.433 0.1 1 294 720 34 CYS CB C 32.361 0.1 1 295 720 34 CYS N N 123.434 0.1 1 296 721 35 ALA H H 8.742 0.02 1 297 721 35 ALA HA H 4.318 0.02 1 298 721 35 ALA HB H 1.313 0.02 1 299 721 35 ALA CA C 54.199 0.1 1 300 721 35 ALA CB C 16.845 0.1 1 301 721 35 ALA N N 122.245 0.1 1 302 722 36 PRO HA H 4.371 0.02 1 303 722 36 PRO HB2 H 2.359 0.02 2 304 722 36 PRO HB3 H 1.894 0.02 2 305 722 36 PRO HG2 H 2.074 0.02 2 306 722 36 PRO HG3 H 2.002 0.02 2 307 722 36 PRO HD2 H 3.598 0.02 2 308 722 36 PRO HD3 H 3.493 0.02 2 309 722 36 PRO CA C 65.078 0.1 1 310 722 36 PRO CB C 31.387 0.1 1 311 722 36 PRO CG C 28.172 0.1 1 312 722 36 PRO CD C 50.715 0.1 1 313 723 37 ALA H H 7.849 0.02 1 314 723 37 ALA HA H 4.290 0.02 1 315 723 37 ALA HB H 1.528 0.02 1 316 723 37 ALA CA C 53.497 0.1 1 317 723 37 ALA CB C 19.136 0.1 1 318 723 37 ALA N N 121.178 0.1 1 319 724 38 GLN H H 8.237 0.02 1 320 724 38 GLN HA H 4.326 0.02 1 321 724 38 GLN HB2 H 2.058 0.02 2 322 724 38 GLN HB3 H 1.943 0.02 2 323 724 38 GLN HG2 H 2.303 0.02 2 324 724 38 GLN HG3 H 2.372 0.02 2 325 724 38 GLN HE21 H 6.596 0.02 1 326 724 38 GLN HE22 H 7.275 0.02 1 327 724 38 GLN CA C 57.280 0.1 1 328 724 38 GLN CB C 28.646 0.1 1 329 724 38 GLN CG C 32.641 0.1 1 330 724 38 GLN N N 118.568 0.1 1 331 724 38 GLN NE2 N 111.502 0.1 1 332 725 39 LYS H H 8.065 0.02 1 333 725 39 LYS HA H 4.217 0.02 1 334 725 39 LYS HB2 H 1.899 0.02 2 335 725 39 LYS HB3 H 1.829 0.02 2 336 725 39 LYS HG2 H 1.530 0.02 2 337 725 39 LYS HG3 H 1.446 0.02 2 338 725 39 LYS HD2 H 1.696 0.02 2 339 725 39 LYS HE2 H 3.003 0.02 2 340 725 39 LYS CA C 57.382 0.1 1 341 725 39 LYS CB C 32.631 0.1 1 342 725 39 LYS CG C 24.974 0.1 1 343 725 39 LYS CD C 29.182 0.1 1 344 725 39 LYS CE C 42.226 0.1 1 345 725 39 LYS N N 120.340 0.1 1 346 726 40 ARG H H 7.968 0.02 1 347 726 40 ARG HA H 4.272 0.02 1 348 726 40 ARG HB2 H 1.851 0.02 2 349 726 40 ARG HB3 H 1.883 0.02 2 350 726 40 ARG HG2 H 1.719 0.02 2 351 726 40 ARG HG3 H 1.629 0.02 2 352 726 40 ARG HD2 H 3.243 0.02 2 353 726 40 ARG CA C 57.024 0.1 1 354 726 40 ARG CB C 30.585 0.1 1 355 726 40 ARG CG C 27.470 0.1 1 356 726 40 ARG CD C 43.466 0.1 1 357 726 40 ARG N N 120.296 0.1 1 358 727 41 LEU H H 8.041 0.02 1 359 727 41 LEU HA H 4.327 0.02 1 360 727 41 LEU HB2 H 1.642 0.02 2 361 727 41 LEU HB3 H 1.731 0.02 2 362 727 41 LEU HG H 1.616 0.02 1 363 727 41 LEU HD1 H 0.979 0.02 2 364 727 41 LEU HD2 H 0.923 0.02 2 365 727 41 LEU CA C 55.343 0.1 1 366 727 41 LEU CB C 42.432 0.1 1 367 727 41 LEU CG C 27.060 0.1 1 368 727 41 LEU CD1 C 25.095 0.1 2 369 727 41 LEU CD2 C 23.467 0.1 2 370 727 41 LEU N N 121.883 0.1 1 371 728 42 ALA H H 8.013 0.02 1 372 728 42 ALA HA H 4.304 0.02 1 373 728 42 ALA HB H 1.417 0.02 1 374 728 42 ALA CA C 52.614 0.1 1 375 728 42 ALA CB C 19.173 0.1 1 376 728 42 ALA N N 123.851 0.1 1 377 729 43 LYS H H 8.142 0.02 1 378 729 43 LYS HA H 4.331 0.02 1 379 729 43 LYS HB2 H 1.832 0.02 2 380 729 43 LYS HB3 H 1.762 0.02 2 381 729 43 LYS HG2 H 1.463 0.02 2 382 729 43 LYS HG3 H 1.399 0.02 2 383 729 43 LYS HD2 H 1.697 0.02 2 384 729 43 LYS HE2 H 3.204 0.02 2 385 729 43 LYS HE3 H 3.008 0.02 2 386 729 43 LYS CA C 56.190 0.1 1 387 729 43 LYS CB C 33.069 0.1 1 388 729 43 LYS CG C 24.863 0.1 1 389 729 43 LYS CD C 29.074 0.1 1 390 729 43 LYS CE C 42.199 0.1 1 391 729 43 LYS N N 120.294 0.1 1 392 730 44 VAL H H 8.143 0.02 1 393 730 44 VAL HA H 4.424 0.02 1 394 730 44 VAL HB H 2.098 0.02 1 395 730 44 VAL HG1 H 1.002 0.02 2 396 730 44 VAL HG2 H 0.967 0.02 2 397 730 44 VAL CA C 59.958 0.1 1 398 730 44 VAL CB C 32.639 0.1 1 399 730 44 VAL CG1 C 21.050 0.1 2 400 730 44 VAL CG2 C 20.410 0.1 2 401 730 44 VAL N N 123.007 0.1 1 402 731 45 PRO HA H 4.419 0.02 1 403 731 45 PRO HB2 H 2.318 0.02 2 404 731 45 PRO HB3 H 1.948 0.02 2 405 731 45 PRO HG2 H 2.047 0.02 2 406 731 45 PRO HG3 H 1.992 0.02 2 407 731 45 PRO HD2 H 3.887 0.02 2 408 731 45 PRO HD3 H 3.688 0.02 2 409 731 45 PRO CA C 63.105 0.1 1 410 731 45 PRO CB C 32.169 0.1 1 411 731 45 PRO CG C 27.426 0.1 1 412 731 45 PRO CD C 51.098 0.1 1 413 732 46 ALA H H 8.464 0.02 1 414 732 46 ALA HA H 4.315 0.02 1 415 732 46 ALA HB H 1.433 0.02 1 416 732 46 ALA CA C 52.831 0.1 1 417 732 46 ALA CB C 19.164 0.1 1 418 732 46 ALA N N 124.684 0.1 1 419 733 47 SER H H 8.285 0.02 1 420 733 47 SER HA H 4.431 0.02 1 421 733 47 SER HB2 H 3.921 0.02 2 422 733 47 SER HB3 H 3.880 0.02 2 423 733 47 SER CA C 58.643 0.1 1 424 733 47 SER CB C 63.987 0.1 1 425 733 47 SER N N 114.452 0.1 1 426 734 48 GLY H H 8.403 0.02 1 427 734 48 GLY HA2 H 3.996 0.02 2 428 734 48 GLY HA3 H 3.879 0.02 2 429 734 48 GLY CA C 45.402 0.1 1 430 734 48 GLY N N 110.482 0.1 1 431 735 49 LEU H H 8.138 0.02 1 432 735 49 LEU HA H 4.368 0.02 1 433 735 49 LEU HB2 H 1.668 0.02 2 434 735 49 LEU HB3 H 1.618 0.02 2 435 735 49 LEU HD1 H 0.941 0.02 2 436 735 49 LEU HD2 H 0.885 0.02 2 437 735 49 LEU CA C 55.298 0.1 1 438 735 49 LEU CB C 42.517 0.1 1 439 735 49 LEU CG C 27.030 0.1 1 440 735 49 LEU CD1 C 24.934 0.1 2 441 735 49 LEU CD2 C 23.348 0.1 2 442 735 49 LEU N N 121.335 0.1 1 443 736 50 GLY H H 8.471 0.02 1 444 736 50 GLY HA2 H 3.956 0.02 2 445 736 50 GLY HA3 H 4.061 0.02 2 446 736 50 GLY CA C 45.437 0.1 1 447 736 50 GLY N N 109.714 0.1 1 448 737 51 VAL H H 7.910 0.02 1 449 737 51 VAL HA H 4.136 0.02 1 450 737 51 VAL HB H 2.083 0.02 1 451 737 51 VAL HG1 H 0.910 0.02 2 452 737 51 VAL CA C 62.310 0.1 1 453 737 51 VAL CB C 32.818 0.1 1 454 737 51 VAL CG1 C 20.317 0.1 2 455 737 51 VAL CG2 C 21.090 0.1 2 456 737 51 VAL N N 118.669 0.1 1 457 738 52 ASN H H 8.575 0.02 1 458 738 52 ASN HA H 4.782 0.02 1 459 738 52 ASN HB2 H 2.749 0.02 2 460 738 52 ASN HB3 H 2.849 0.02 2 461 738 52 ASN HD21 H 6.915 0.02 2 462 738 52 ASN HD22 H 7.595 0.02 2 463 738 52 ASN CA C 53.267 0.1 1 464 738 52 ASN CB C 38.896 0.1 1 465 738 52 ASN N N 122.402 0.1 1 466 738 52 ASN ND2 N 113.043 0.1 1 467 739 53 VAL H H 8.158 0.02 1 468 739 53 VAL HA H 4.220 0.02 1 469 739 53 VAL HB H 2.134 0.02 1 470 739 53 VAL HG1 H 0.938 0.02 2 471 739 53 VAL CA C 62.470 0.1 1 472 739 53 VAL CB C 32.796 0.1 1 473 739 53 VAL CG1 C 20.363 0.1 2 474 739 53 VAL CG2 C 21.277 0.1 2 475 739 53 VAL N N 120.547 0.1 1 476 740 54 THR H H 8.289 0.02 1 477 740 54 THR HA H 4.434 0.02 1 478 740 54 THR HB H 4.249 0.02 1 479 740 54 THR HG2 H 1.205 0.02 1 480 740 54 THR CA C 61.807 0.1 1 481 740 54 THR CB C 69.950 0.1 1 482 740 54 THR CG2 C 21.680 0.1 1 483 740 54 THR N N 117.390 0.1 1 484 741 55 SER H H 8.324 0.02 1 485 741 55 SER HA H 4.479 0.02 1 486 741 55 SER HB2 H 3.853 0.02 2 487 741 55 SER HB3 H 3.913 0.02 2 488 741 55 SER CA C 58.397 0.1 1 489 741 55 SER CB C 63.945 0.1 1 490 741 55 SER N N 117.945 0.1 1 491 742 56 GLN H H 8.519 0.02 1 492 742 56 GLN HA H 4.374 0.02 1 493 742 56 GLN HB2 H 2.152 0.02 2 494 742 56 GLN HB3 H 1.988 0.02 2 495 742 56 GLN HG2 H 2.361 0.02 2 496 742 56 GLN HE21 H 7.513 0.02 1 497 742 56 GLN HE22 H 6.836 0.02 1 498 742 56 GLN CA C 56.116 0.1 1 499 742 56 GLN CB C 29.373 0.1 1 500 742 56 GLN CG C 33.827 0.1 1 501 742 56 GLN N N 122.341 0.1 1 502 742 56 GLN NE2 N 112.464 0.1 1 503 743 57 ASP H H 8.316 0.02 1 504 743 57 ASP HA H 4.611 0.02 1 505 743 57 ASP HB2 H 2.721 0.02 2 506 743 57 ASP HB3 H 2.606 0.02 2 507 743 57 ASP CA C 54.458 0.1 1 508 743 57 ASP CB C 41.238 0.1 1 509 743 57 ASP N N 120.971 0.1 1 510 744 58 GLY H H 8.334 0.02 1 511 744 58 GLY HA2 H 3.991 0.02 2 512 744 58 GLY HA3 H 3.888 0.02 2 513 744 58 GLY CA C 45.532 0.1 1 514 744 58 GLY N N 109.635 0.1 1 515 745 59 SER H H 8.188 0.02 1 516 745 59 SER HA H 4.426 0.02 1 517 745 59 SER HB2 H 3.785 0.02 2 518 745 59 SER CA C 58.571 0.1 1 519 745 59 SER CB C 64.001 0.1 1 520 745 59 SER N N 115.705 0.1 1 521 746 60 SER H H 8.170 0.02 1 522 746 60 SER HA H 4.452 0.02 1 523 746 60 SER HB2 H 3.768 0.02 2 524 746 60 SER HB3 H 3.913 0.02 2 525 746 60 SER CA C 58.384 0.1 1 526 746 60 SER CB C 64.099 0.1 1 527 746 60 SER N N 117.573 0.1 1 528 747 61 TRP H H 7.717 0.02 1 529 747 61 TRP HA H 4.557 0.02 1 530 747 61 TRP HB2 H 3.355 0.02 2 531 747 61 TRP HB3 H 3.186 0.02 2 532 747 61 TRP HD1 H 7.202 0.02 1 533 747 61 TRP HE1 H 10.035 0.02 1 534 747 61 TRP HE3 H 7.671 0.02 1 535 747 61 TRP HZ2 H 7.490 0.02 1 536 747 61 TRP HZ3 H 7.157 0.02 1 537 747 61 TRP HH2 H 7.229 0.02 1 538 747 61 TRP CA C 58.554 0.1 1 539 747 61 TRP CB C 30.098 0.1 1 540 747 61 TRP CD1 C 127.010 0.1 1 541 747 61 TRP CE3 C 121.316 0.1 1 542 747 61 TRP CZ2 C 114.534 0.1 1 543 747 61 TRP CZ3 C 121.896 0.1 1 544 747 61 TRP CH2 C 124.462 0.1 1 545 747 61 TRP N N 127.800 0.1 1 546 747 61 TRP NE1 N 128.687 0.1 1 stop_ save_