data_15874 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Human Supervillin Headpiece, Minimized Average ; _BMRB_accession_number 15874 _BMRB_flat_file_name bmr15874.str _Entry_type original _Submission_date 2008-07-11 _Accession_date 2008-07-11 _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 Brown Jeffrey W. . 2 Didem Vardar-Ulu . . 3 McKnight 'C. James' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 354 "13C chemical shifts" 183 "15N chemical shifts" 60 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-11-11 update BMRB 'complete entry citation' 2009-09-03 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_Solution_Structure_of_Supervillin_Headpiece _Saveframe_category entry_citation _Citation_full . _Citation_title 'How to arm a supervillin: designing F-actin binding activity into supervillin headpiece.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19683541 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brown Jeffrey W. . 2 Vardar-Ulu Didem . . 3 McKnight 'C. James' . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 393 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 608 _Page_last 618 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Supervillin Headpiece' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Supervillin Headpiece' $Supervillin_Headpiece 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_Supervillin_Headpiece _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Supervillin_Headpiece _Molecular_mass 7708.110 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 67 _Mol_residue_sequence ; MLAKLCKTIYPLADLLARPL PEGVDPLKLEIYLTDEDFEF ALDMTRDEYNALPAWKQVNL KKAKGLF ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LEU 3 ALA 4 LYS 5 LEU 6 CYS 7 LYS 8 THR 9 ILE 10 TYR 11 PRO 12 LEU 13 ALA 14 ASP 15 LEU 16 LEU 17 ALA 18 ARG 19 PRO 20 LEU 21 PRO 22 GLU 23 GLY 24 VAL 25 ASP 26 PRO 27 LEU 28 LYS 29 LEU 30 GLU 31 ILE 32 TYR 33 LEU 34 THR 35 ASP 36 GLU 37 ASP 38 PHE 39 GLU 40 PHE 41 ALA 42 LEU 43 ASP 44 MET 45 THR 46 ARG 47 ASP 48 GLU 49 TYR 50 ASN 51 ALA 52 LEU 53 PRO 54 ALA 55 TRP 56 LYS 57 GLN 58 VAL 59 ASN 60 LEU 61 LYS 62 LYS 63 ALA 64 LYS 65 GLY 66 LEU 67 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15873 Supervillin_Headpiece 100.00 67 100.00 100.00 4.37e-39 PDB 2K6M "Solution Structure Of Human Supervillin Headpiece" 100.00 67 100.00 100.00 4.37e-39 PDB 2K6N "Solution Structure Of Human Supervillin Headpiece, Minimized Average" 100.00 67 100.00 100.00 4.37e-39 DBJ BAG65483 "unnamed protein product [Homo sapiens]" 100.00 1128 98.51 100.00 1.51e-36 DBJ BAG65549 "unnamed protein product [Homo sapiens]" 100.00 1033 98.51 100.00 1.63e-36 EMBL CAH56147 "hypothetical protein [Homo sapiens]" 100.00 168 97.01 98.51 7.92e-37 GB AAC48783 "supervillin [Bos taurus]" 100.00 1792 98.51 100.00 3.87e-36 GB AAC64695 "supervillin [Homo sapiens]" 100.00 1788 98.51 100.00 2.13e-36 GB AAC64696 "supervillin [Homo sapiens]" 100.00 1788 98.51 100.00 1.99e-36 GB AAD14682 "archvillin [Homo sapiens]" 100.00 2214 98.51 100.00 2.55e-36 GB AAH92440 "SVIL protein [Homo sapiens]" 100.00 81 98.51 100.00 8.33e-39 REF NP_003165 "supervillin isoform 1 [Homo sapiens]" 100.00 1788 98.51 100.00 2.15e-36 REF NP_068506 "supervillin isoform 2 [Homo sapiens]" 100.00 2214 98.51 100.00 2.89e-36 REF NP_776615 "supervillin [Bos taurus]" 100.00 1792 98.51 100.00 3.87e-36 REF XP_001083894 "PREDICTED: supervillin [Macaca mulatta]" 100.00 2299 97.01 98.51 2.08e-35 REF XP_001136112 "PREDICTED: supervillin isoform X9 [Pan troglodytes]" 100.00 2214 98.51 100.00 3.94e-36 SP O46385 "RecName: Full=Supervillin; AltName: Full=Archvillin; AltName: Full=p205/p250" 100.00 2194 98.51 100.00 4.11e-36 SP O95425 "RecName: Full=Supervillin; AltName: Full=Archvillin; AltName: Full=p205/p250" 100.00 2214 98.51 100.00 2.89e-36 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Supervillin_Headpiece 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 $Supervillin_Headpiece 'recombinant technology' . Escherichia coli BL21(DE3) pSVHP(pET24A) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Supervillin_Headpiece 1.3-2.5 mM '[U-13C; U-15N]' DTT 4 mM 'natural abundance' TMSP 500 uM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Supervillin_Headpiece 1.3-2.5 mM [U-15N] DTT 4 mM 'natural abundance' TMSP 500 uM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_10%13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Supervillin_Headpiece 1.3-2.5 mM '[U-10% 13C]' DTT 4 mM 'natural abundance' TMSP 500 uM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_13C _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Supervillin_Headpiece 1.3-2.5 mM [U-13C] DTT 4 mM 'natural abundance' TMSP 500 uM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_Unlabeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Supervillin_Headpiece 1.3-2.5 mM 'natural abundance' DTT 4 mM 'natural abundance' TMSP 500 uM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ 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_Molmol _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'Structural Alignment' 'Structural Visualization' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_PREDITOR _Saveframe_category software _Name PREDITOR _Version . loop_ _Vendor _Address _Electronic_address '(PREDITOR) M. V. Berjanskii, S. Neal, D. S. Wishart' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 7.0.16 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_BUSM_Spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $13C save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $Unlabeled save_ save_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $Unlabeled save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $13C_15N save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C_15N save_ save_3D_HN(CO)CA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $13C_15N save_ save_3D_HN(CA)CO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $13C_15N save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $13C save_ save_3D_HCCH-COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $13C save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $15N save_ save_3D_HNHB_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $15N save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $Unlabeled save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $15N save_ save_3D_1H-13C_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $13C save_ save_2D_1H-13C_HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $10%13C save_ save_3D_HMQC-J_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HMQC-J' _Sample_label $15N save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 293 . 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 TMSP C 13 'methyl protons' ppm 0 internal indirect . . . 0.251449530 TMSP H 1 'methyl protons' ppm 0 internal direct . . . 1 TMSP N 15 'methyl protons' ppm 0 internal 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $15N $13C $Unlabeled stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Supervillin Headpiece' _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 15 6 CYS HA H 4.540 . 1 2 15 6 CYS HB2 H 3.000 . 2 3 15 6 CYS HB3 H 2.933 . 2 4 15 6 CYS CB C 28.556 . 1 5 16 7 LYS HA H 4.376 . 1 6 16 7 LYS HB2 H 1.780 . 2 7 16 7 LYS HB3 H 1.550 . 2 8 16 7 LYS CA C 37.775 . 1 9 16 7 LYS CB C 33.150 . 1 10 17 8 THR H H 8.305 . 1 11 17 8 THR HA H 4.320 . 1 12 17 8 THR HB H 4.200 . 1 13 17 8 THR HG2 H 1.194 . 1 14 17 8 THR CA C 44.017 . 1 15 17 8 THR CB C 31.886 . 1 16 17 8 THR CG2 C 41.296 . 1 17 17 8 THR N N 115.400 . 1 18 18 9 ILE H H 7.450 . 1 19 18 9 ILE HA H 5.077 . 1 20 18 9 ILE HB H 1.680 . 1 21 18 9 ILE HD1 H 0.696 . 1 22 18 9 ILE HG12 H 1.345 . 1 23 18 9 ILE HG13 H 1.228 . 1 24 18 9 ILE HG2 H 0.853 . 2 25 18 9 ILE CA C 38.964 . 1 26 18 9 ILE CB C 40.553 . 1 27 18 9 ILE CD1 C 30.173 . 1 28 18 9 ILE CG1 C 45.585 . 2 29 18 9 ILE CG2 C 37.118 . 1 30 18 9 ILE N N 122.802 . 1 31 19 10 TYR H H 9.151 . 1 32 19 10 TYR HA H 4.927 . 1 33 19 10 TYR HB2 H 2.924 . 2 34 19 10 TYR HB3 H 2.391 . 2 35 19 10 TYR HD1 H 7.031 . 3 36 19 10 TYR HE1 H 6.529 . 3 37 19 10 TYR CB C 41.335 . 1 38 19 10 TYR N N 124.420 . 1 39 20 11 PRO HA H 4.496 . 1 40 20 11 PRO HB2 H 2.513 . 2 41 20 11 PRO HB3 H 1.956 . 2 42 20 11 PRO HD2 H 4.003 . 2 43 20 11 PRO HD3 H 3.930 . 2 44 20 11 PRO HG2 H 2.140 . 2 45 20 11 PRO HG3 H 1.910 . 2 46 20 11 PRO CA C 43.576 . 1 47 20 11 PRO CB C 32.801 . 1 48 20 11 PRO CD C 32.315 . 1 49 21 12 LEU H H 7.790 . 1 50 21 12 LEU HA H 3.896 . 1 51 21 12 LEU HB2 H 1.781 . 2 52 21 12 LEU HB3 H 1.397 . 2 53 21 12 LEU HD1 H 0.950 . 2 54 21 12 LEU HD2 H 1.150 . 2 55 21 12 LEU HG H 1.611 . 1 56 21 12 LEU CA C 39.620 . 1 57 21 12 LEU CB C 42.245 . 1 58 21 12 LEU CD1 C 42.753 . 1 59 21 12 LEU CD2 C 45.573 . 1 60 21 12 LEU CG C 46.638 . 1 61 21 12 LEU N N 123.727 . 1 62 22 13 ALA H H 8.995 . 1 63 22 13 ALA HA H 3.943 . 1 64 22 13 ALA HB H 1.404 . 1 65 22 13 ALA CA C 36.717 . 1 66 22 13 ALA CB C 37.456 . 1 67 22 13 ALA N N 116.790 . 1 68 23 14 ASP H H 7.393 . 1 69 23 14 ASP HA H 4.387 . 1 70 23 14 ASP HB2 H 2.498 . 2 71 23 14 ASP HB3 H 2.839 . 2 72 23 14 ASP CB C 40.902 . 1 73 23 14 ASP N N 115.403 . 1 74 24 15 LEU H H 7.452 . 1 75 24 15 LEU HA H 4.281 . 1 76 24 15 LEU HB2 H 1.480 . 2 77 24 15 LEU HB3 H 1.699 . 2 78 24 15 LEU HD1 H 1.058 . 2 79 24 15 LEU HD2 H 0.424 . 2 80 24 15 LEU HG H 1.670 . 1 81 24 15 LEU CA C 35.761 . 1 82 24 15 LEU CB C 41.179 . 1 83 24 15 LEU CD1 C 46.382 . 1 84 24 15 LEU CD2 C 40.921 . 1 85 24 15 LEU N N 116.328 . 1 86 25 16 LEU H H 7.396 . 1 87 25 16 LEU HA H 4.350 . 1 88 25 16 LEU HB2 H 1.582 . 2 89 25 16 LEU HD1 H 0.845 . 2 90 25 16 LEU HD2 H 0.889 . 2 91 25 16 LEU HG H 1.660 . 1 92 25 16 LEU CA C 36.365 . 1 93 25 16 LEU CB C 42.493 . 1 94 25 16 LEU CD1 C 41.534 . 1 95 25 16 LEU CD2 C 44.867 . 1 96 25 16 LEU N N 116.790 . 1 97 26 17 ALA H H 6.894 . 1 98 26 17 ALA HA H 4.349 . 1 99 26 17 ALA HB H 1.429 . 1 100 26 17 ALA CB C 39.296 . 1 101 26 17 ALA N N 122.802 . 1 102 27 18 ARG H H 8.019 . 1 103 27 18 ARG HA H 4.429 . 1 104 27 18 ARG HB2 H 1.674 . 2 105 27 18 ARG HB3 H 1.600 . 2 106 27 18 ARG HD2 H 3.340 . 2 107 27 18 ARG HD3 H 3.107 . 2 108 27 18 ARG HG2 H 1.680 . 2 109 27 18 ARG HG3 H 1.445 . 2 110 27 18 ARG CA C 32.436 . 1 111 27 18 ARG CB C 31.405 . 1 112 27 18 ARG CD C 42.820 . 1 113 27 18 ARG CG C 45.247 . 1 114 27 18 ARG N N 116.328 . 1 115 28 19 PRO HA H 4.483 . 1 116 28 19 PRO HB2 H 2.445 . 2 117 28 19 PRO HB3 H 2.116 . 2 118 28 19 PRO HD2 H 3.584 . 2 119 28 19 PRO HD3 H 3.485 . 2 120 28 19 PRO HG2 H 1.897 . 2 121 28 19 PRO HG3 H 1.853 . 2 122 28 19 PRO CA C 43.719 . 1 123 28 19 PRO CB C 35.007 . 1 124 28 19 PRO CD C 31.561 . 1 125 28 19 PRO CG C 44.240 . 1 126 29 20 LEU H H 8.634 . 1 127 29 20 LEU HA H 4.286 . 1 128 29 20 LEU HB2 H 1.124 . 2 129 29 20 LEU HB3 H 1.566 . 2 130 29 20 LEU HD1 H 0.879 . 2 131 29 20 LEU HD2 H 1.052 . 2 132 29 20 LEU HG H 1.666 . 1 133 29 20 LEU CA C 34.887 . 1 134 29 20 LEU CB C 42.067 . 1 135 29 20 LEU CD1 C 45.303 . 1 136 29 20 LEU CD2 C 43.779 . 1 137 29 20 LEU N N 123.033 . 1 138 30 21 PRO HA H 4.273 . 1 139 30 21 PRO HB2 H 2.180 . 2 140 30 21 PRO HB3 H 1.200 . 2 141 30 21 PRO HD2 H 3.697 . 2 142 30 21 PRO HD3 H 2.688 . 2 143 30 21 PRO HG2 H 1.570 . 2 144 30 21 PRO HG3 H 0.860 . 2 145 30 21 PRO CA C 43.649 . 1 146 30 21 PRO CB C 31.638 . 1 147 30 21 PRO CD C 31.235 . 1 148 30 21 PRO CG C 46.461 . 1 149 31 22 GLU H H 8.522 . 1 150 31 22 GLU HA H 3.988 . 1 151 31 22 GLU HB2 H 1.963 . 2 152 31 22 GLU HG2 H 2.280 . 2 153 31 22 GLU HG3 H 2.340 . 2 154 31 22 GLU CA C 39.044 . 1 155 31 22 GLU CB C 29.490 . 1 156 31 22 GLU CG C 36.400 . 1 157 31 22 GLU N N 123.264 . 1 158 32 23 GLY H H 8.783 . 1 159 32 23 GLY HA2 H 4.177 . 2 160 32 23 GLY HA3 H 3.697 . 2 161 32 23 GLY CA C 45.506 . 1 162 32 23 GLY N N 111.472 . 1 163 33 24 VAL H H 6.850 . 1 164 33 24 VAL HA H 3.805 . 1 165 33 24 VAL HB H 1.537 . 1 166 33 24 VAL HG1 H 0.210 . 2 167 33 24 VAL HG2 H 0.027 . 2 168 33 24 VAL CA C 42.632 . 1 169 33 24 VAL CB C 32.321 . 1 170 33 24 VAL CG1 C 40.503 . 1 171 33 24 VAL CG2 C 40.909 . 1 172 33 24 VAL N N 117.021 . 1 173 34 25 ASP H H 8.276 . 1 174 34 25 ASP HB2 H 3.146 . 2 175 34 25 ASP HB3 H 2.667 . 2 176 34 25 ASP CB C 41.766 . 1 177 34 25 ASP N N 126.270 . 1 178 35 26 PRO HA H 4.082 . 1 179 35 26 PRO HB2 H 2.140 . 2 180 35 26 PRO HB3 H 1.900 . 2 181 35 26 PRO HD2 H 4.206 . 2 182 35 26 PRO HD3 H 3.950 . 2 183 35 26 PRO HG2 H 1.900 . 2 184 35 26 PRO HG3 H 0.940 . 2 185 35 26 PRO CA C 44.876 . 1 186 35 26 PRO CB C 32.282 . 1 187 35 26 PRO CD C 32.291 . 1 188 35 26 PRO CG C 46.061 . 1 189 36 27 LEU H H 8.583 . 1 190 36 27 LEU HA H 4.361 . 1 191 36 27 LEU HB2 H 1.750 . 2 192 36 27 LEU HB3 H 1.987 . 2 193 36 27 LEU HD1 H 1.020 . 2 194 36 27 LEU HD2 H 0.850 . 2 195 36 27 LEU HG H 1.677 . 1 196 36 27 LEU CA C 36.955 . 1 197 36 27 LEU CB C 41.466 . 1 198 36 27 LEU CD1 C 44.511 . 1 199 36 27 LEU CD2 C 41.726 . 1 200 36 27 LEU CG C 28.052 . 1 201 36 27 LEU N N 118.640 . 1 202 37 28 LYS H H 7.838 . 1 203 37 28 LYS HA H 5.037 . 1 204 37 28 LYS HB2 H 2.106 . 2 205 37 28 LYS HB3 H 1.585 . 2 206 37 28 LYS HD2 H 1.720 . 2 207 37 28 LYS HE2 H 3.030 . 2 208 37 28 LYS HG2 H 1.344 . 2 209 37 28 LYS CA C 35.415 . 1 210 37 28 LYS CB C 33.967 . 1 211 37 28 LYS CE C 42.360 . 1 212 37 28 LYS CG C 43.255 . 1 213 37 28 LYS N N 120.258 . 1 214 38 29 LEU H H 8.203 . 1 215 38 29 LEU HA H 4.266 . 1 216 38 29 LEU HB2 H 1.448 . 2 217 38 29 LEU HB3 H 1.889 . 2 218 38 29 LEU HD1 H 0.943 . 2 219 38 29 LEU HD2 H 0.896 . 2 220 38 29 LEU HG H 1.990 . 1 221 38 29 LEU CA C 39.317 . 1 222 38 29 LEU CD2 C 43.560 . 1 223 38 29 LEU CG C 45.232 . 1 224 38 29 LEU N N 117.021 . 1 225 39 30 GLU H H 10.041 . 1 226 39 30 GLU HA H 4.086 . 1 227 39 30 GLU HB2 H 1.994 . 2 228 39 30 GLU HB3 H 1.677 . 2 229 39 30 GLU HG2 H 2.308 . 2 230 39 30 GLU HG3 H 2.178 . 2 231 39 30 GLU CA C 39.629 . 1 232 39 30 GLU CB C 45.835 . 1 233 39 30 GLU CG C 35.218 . 1 234 39 30 GLU N N 114.478 . 1 235 40 31 ILE H H 7.920 . 1 236 40 31 ILE HA H 4.266 . 1 237 40 31 ILE HB H 1.960 . 1 238 40 31 ILE HD1 H 0.665 . 1 239 40 31 ILE HG12 H 1.473 . 1 240 40 31 ILE HG13 H 0.189 . 1 241 40 31 ILE HG2 H 0.895 . 2 242 40 31 ILE CA C 44.411 . 1 243 40 31 ILE CB C 37.472 . 1 244 40 31 ILE CD1 C 33.400 . 1 245 40 31 ILE CG1 C 43.428 . 2 246 40 31 ILE CG2 C 36.083 . 1 247 40 31 ILE N N 116.790 . 1 248 41 32 TYR H H 7.426 . 1 249 41 32 TYR HA H 4.928 . 1 250 41 32 TYR HB2 H 3.766 . 2 251 41 32 TYR HB3 H 3.062 . 2 252 41 32 TYR HD1 H 7.487 . 3 253 41 32 TYR HE1 H 6.941 . 3 254 41 32 TYR CB C 39.324 . 1 255 41 32 TYR N N 119.565 . 1 256 42 33 LEU H H 6.749 . 1 257 42 33 LEU HA H 5.266 . 1 258 42 33 LEU HB2 H 1.813 . 2 259 42 33 LEU HB3 H 1.968 . 2 260 42 33 LEU HD1 H 0.787 . 2 261 42 33 LEU HD2 H 1.070 . 2 262 42 33 LEU HG H 1.963 . 1 263 42 33 LEU CA C 33.953 . 1 264 42 33 LEU CB C 45.122 . 1 265 42 33 LEU CD1 C 45.420 . 1 266 42 33 LEU CD2 C 43.788 . 1 267 42 33 LEU CG C 44.857 . 1 268 42 33 LEU N N 114.709 . 1 269 43 34 THR H H 9.549 . 1 270 43 34 THR HA H 4.319 . 1 271 43 34 THR HB H 4.795 . 1 272 43 34 THR HG1 H 5.520 . 1 273 43 34 THR HG2 H 1.506 . 1 274 43 34 THR CA C 42.615 . 1 275 43 34 THR CB C 34.267 . 1 276 43 34 THR CG2 C 41.964 . 1 277 43 34 THR N N 115.172 . 1 278 44 35 ASP H H 9.173 . 1 279 44 35 ASP HA H 4.361 . 1 280 44 35 ASP HB2 H 2.763 . 2 281 44 35 ASP HB3 H 2.634 . 2 282 44 35 ASP CA C 39.549 . 1 283 44 35 ASP CB C 39.585 . 1 284 44 35 ASP N N 122.339 . 1 285 45 36 GLU H H 8.781 . 1 286 45 36 GLU HA H 4.119 . 1 287 45 36 GLU HB2 H 2.078 . 2 288 45 36 GLU HB3 H 1.955 . 2 289 45 36 GLU HG2 H 2.338 . 2 290 45 36 GLU HG3 H 2.380 . 2 291 45 36 GLU CA C 41.388 . 1 292 45 36 GLU CB C 29.301 . 1 293 45 36 GLU CG C 36.956 . 1 294 45 36 GLU N N 118.640 . 1 295 46 37 ASP H H 7.864 . 1 296 46 37 ASP HA H 4.726 . 1 297 46 37 ASP HB2 H 3.083 . 2 298 46 37 ASP HB3 H 2.630 . 2 299 46 37 ASP CA C 38.055 . 1 300 46 37 ASP CB C 41.567 . 1 301 46 37 ASP N N 121.646 . 1 302 47 38 PHE H H 9.196 . 1 303 47 38 PHE HA H 3.753 . 1 304 47 38 PHE HB2 H 2.970 . 2 305 47 38 PHE HB3 H 3.567 . 2 306 47 38 PHE HD1 H 7.160 . 3 307 47 38 PHE HE1 H 6.585 . 3 308 47 38 PHE HZ H 6.425 . 1 309 47 38 PHE CA C 43.221 . 1 310 47 38 PHE CB C 40.280 . 1 311 47 38 PHE N N 122.802 . 1 312 48 39 GLU H H 8.496 . 1 313 48 39 GLU HA H 4.413 . 1 314 48 39 GLU HB2 H 2.067 . 2 315 48 39 GLU HG2 H 2.650 . 2 316 48 39 GLU HG3 H 2.401 . 2 317 48 39 GLU CA C 40.140 . 1 318 48 39 GLU CB C 29.498 . 1 319 48 39 GLU CG C 37.210 . 1 320 48 39 GLU N N 118.177 . 1 321 49 40 PHE H H 7.898 . 1 322 49 40 PHE HA H 4.320 . 1 323 49 40 PHE HB2 H 3.394 . 2 324 49 40 PHE HB3 H 3.190 . 2 325 49 40 PHE HD1 H 7.211 . 3 326 49 40 PHE HE1 H 7.344 . 3 327 49 40 PHE HZ H 7.380 . 1 328 49 40 PHE CA C 41.713 . 1 329 49 40 PHE CB C 39.847 . 1 330 49 40 PHE N N 119.565 . 1 331 50 41 ALA H H 8.637 . 1 332 50 41 ALA HA H 3.947 . 1 333 50 41 ALA HB H 1.389 . 1 334 50 41 ALA CA C 35.451 . 1 335 50 41 ALA CB C 39.091 . 1 336 50 41 ALA N N 119.565 . 1 337 51 42 LEU H H 8.275 . 1 338 51 42 LEU HA H 4.142 . 1 339 51 42 LEU HB2 H 1.278 . 2 340 51 42 LEU HD1 H 0.408 . 2 341 51 42 LEU HD2 H -0.317 . 2 342 51 42 LEU HG H 0.952 . 1 343 51 42 LEU CA C 35.946 . 1 344 51 42 LEU CB C 41.238 . 1 345 51 42 LEU CD1 C 42.634 . 1 346 51 42 LEU CD2 C 43.180 . 1 347 51 42 LEU CG C 46.200 . 1 348 51 42 LEU N N 113.553 . 1 349 52 43 ASP H H 7.841 . 1 350 52 43 ASP HA H 4.483 . 1 351 52 43 ASP HB2 H 3.083 . 2 352 52 43 ASP HB3 H 2.542 . 2 353 52 43 ASP CA C 36.572 . 1 354 52 43 ASP CB C 39.869 . 1 355 52 43 ASP N N 115.865 . 1 356 53 44 MET H H 7.424 . 1 357 53 44 MET HA H 4.753 . 1 358 53 44 MET HB2 H 2.422 . 2 359 53 44 MET HB3 H 2.155 . 2 360 53 44 MET HE H 2.069 . 1 361 53 44 MET HG2 H 2.450 . 2 362 53 44 MET HG3 H 2.496 . 2 363 53 44 MET CA C 36.030 . 1 364 53 44 MET CB C 34.947 . 1 365 53 44 MET CG C 29.178 . 1 366 53 44 MET N N 111.703 . 1 367 54 45 THR H H 8.372 . 1 368 54 45 THR HA H 4.526 . 1 369 54 45 THR HB H 4.680 . 1 370 54 45 THR HG2 H 1.304 . 1 371 54 45 THR CA C 41.951 . 1 372 54 45 THR CB C 33.933 . 1 373 54 45 THR CG2 C 40.778 . 1 374 54 45 THR N N 107.079 . 1 375 55 46 ARG H H 8.999 . 1 376 55 46 ARG HA H 3.469 . 1 377 55 46 ARG HB2 H 1.373 . 2 378 55 46 ARG HB3 H 1.083 . 2 379 55 46 ARG HD2 H 2.911 . 2 380 55 46 ARG HE H 7.298 . 1 381 55 46 ARG HG2 H 0.806 . 2 382 55 46 ARG HG3 H 0.724 . 2 383 55 46 ARG CA C 41.154 . 1 384 55 46 ARG CB C 29.806 . 1 385 55 46 ARG CD C 42.678 . 1 386 55 46 ARG CG C 46.563 . 1 387 55 46 ARG N N 122.570 . 1 388 55 46 ARG NE N 114.940 . 1 389 56 47 ASP H H 8.199 . 1 390 56 47 ASP HA H 4.334 . 1 391 56 47 ASP HB2 H 2.556 . 2 392 56 47 ASP HB3 H 2.501 . 2 393 56 47 ASP CB C 40.724 . 1 394 56 47 ASP N N 116.559 . 1 395 57 48 GLU H H 7.547 . 1 396 57 48 GLU HA H 3.920 . 1 397 57 48 GLU HB2 H 2.053 . 2 398 57 48 GLU HB3 H 2.287 . 2 399 57 48 GLU HG2 H 2.300 . 2 400 57 48 GLU CA C 40.418 . 1 401 57 48 GLU CB C 29.932 . 1 402 57 48 GLU CG C 37.319 . 1 403 57 48 GLU N N 120.721 . 1 404 58 49 TYR H H 8.535 . 1 405 58 49 TYR HA H 4.181 . 1 406 58 49 TYR HB2 H 3.286 . 2 407 58 49 TYR HB3 H 3.110 . 2 408 58 49 TYR HD1 H 7.137 . 3 409 58 49 TYR HE1 H 6.830 . 3 410 58 49 TYR CA C 42.353 . 1 411 58 49 TYR CB C 39.530 . 1 412 58 49 TYR N N 122.570 . 1 413 59 50 ASN H H 8.869 . 1 414 59 50 ASN HA H 4.293 . 1 415 59 50 ASN HB2 H 2.868 . 2 416 59 50 ASN HD21 H 7.711 . 2 417 59 50 ASN HD22 H 6.731 . 2 418 59 50 ASN CA C 35.728 . 1 419 59 50 ASN CB C 38.117 . 1 420 59 50 ASN N N 117.484 . 1 421 59 50 ASN ND2 N 111.241 . 1 422 60 51 ALA H H 7.146 . 1 423 60 51 ALA HA H 4.342 . 1 424 60 51 ALA HB H 1.441 . 1 425 60 51 ALA CA C 33.070 . 1 426 60 51 ALA CB C 38.063 . 1 427 60 51 ALA N N 120.027 . 1 428 61 52 LEU H H 7.396 . 1 429 61 52 LEU HA H 4.338 . 1 430 61 52 LEU HB2 H 1.725 . 2 431 61 52 LEU HB3 H 0.920 . 2 432 61 52 LEU HD1 H 0.667 . 2 433 61 52 LEU HD2 H 0.744 . 2 434 61 52 LEU HG H 1.985 . 1 435 61 52 LEU CA C 33.941 . 1 436 61 52 LEU CB C 42.540 . 1 437 61 52 LEU CD1 C 44.894 . 1 438 61 52 LEU CD2 C 41.434 . 1 439 61 52 LEU CG C 45.014 . 1 440 61 52 LEU N N 121.183 . 1 441 62 53 PRO HA H 4.381 . 1 442 62 53 PRO HB2 H 2.374 . 2 443 62 53 PRO HB3 H 1.271 . 2 444 62 53 PRO HD2 H 3.139 . 2 445 62 53 PRO HD3 H 3.798 . 2 446 62 53 PRO HG2 H 2.079 . 2 447 62 53 PRO HG3 H 1.453 . 2 448 62 53 PRO CA C 43.181 . 1 449 62 53 PRO CB C 32.503 . 1 450 62 53 PRO CD C 30.980 . 1 451 62 53 PRO CG C 46.693 . 1 452 63 54 ALA H H 8.847 . 1 453 63 54 ALA HA H 3.953 . 1 454 63 54 ALA HB H 1.537 . 1 455 63 54 ALA CA C 36.779 . 1 456 63 54 ALA CB C 36.769 . 1 457 63 54 ALA N N 126.270 . 1 458 64 55 TRP H H 7.875 . 1 459 64 55 TRP HA H 4.378 . 1 460 64 55 TRP HB2 H 3.227 . 2 461 64 55 TRP HB3 H 3.495 . 2 462 64 55 TRP HD1 H 7.592 . 1 463 64 55 TRP HE1 H 10.560 . 3 464 64 55 TRP HE3 H 7.382 . 3 465 64 55 TRP HH2 H 7.250 . 1 466 64 55 TRP HZ2 H 7.542 . 3 467 64 55 TRP HZ3 H 7.090 . 3 468 64 55 TRP CA C 39.808 . 1 469 64 55 TRP CB C 45.794 . 1 470 64 55 TRP N N 113.553 . 1 471 64 55 TRP NE1 N 130.663 . 1 472 65 56 LYS H H 6.197 . 1 473 65 56 LYS HA H 3.631 . 1 474 65 56 LYS HB2 H 1.343 . 2 475 65 56 LYS HB3 H 0.790 . 2 476 65 56 LYS HD2 H 1.340 . 2 477 65 56 LYS HE2 H 2.750 . 2 478 65 56 LYS HE3 H 2.800 . 2 479 65 56 LYS HG2 H 0.525 . 2 480 65 56 LYS HG3 H 0.225 . 2 481 65 56 LYS CA C 39.976 . 1 482 65 56 LYS CB C 32.615 . 1 483 65 56 LYS CD C 29.551 . 1 484 65 56 LYS CG C 44.002 . 1 485 65 56 LYS N N 122.802 . 1 486 66 57 GLN H H 7.521 . 1 487 66 57 GLN HA H 3.585 . 1 488 66 57 GLN HB2 H 2.133 . 2 489 66 57 GLN HB3 H 2.345 . 2 490 66 57 GLN HE21 H 6.819 . 2 491 66 57 GLN HE22 H 6.688 . 2 492 66 57 GLN HG2 H 1.973 . 2 493 66 57 GLN HG3 H 0.964 . 2 494 66 57 GLN CA C 40.775 . 1 495 66 57 GLN CB C 46.154 . 1 496 66 57 GLN CG C 33.625 . 1 497 66 57 GLN N N 120.480 . 1 498 66 57 GLN NE2 N 113.091 . 1 499 67 58 VAL H H 7.775 . 1 500 67 58 VAL HA H 3.197 . 1 501 67 58 VAL HB H 1.931 . 1 502 67 58 VAL HG1 H 0.981 . 2 503 67 58 VAL HG2 H 0.430 . 2 504 67 58 VAL CA C 29.564 . 1 505 67 58 VAL CB C 31.723 . 1 506 67 58 VAL CG1 C 41.908 . 1 507 67 58 VAL CG2 C 39.618 . 1 508 67 58 VAL N N 117.021 . 1 509 68 59 ASN H H 7.497 . 1 510 68 59 ASN HA H 4.310 . 1 511 68 59 ASN HB2 H 2.859 . 2 512 68 59 ASN HD21 H 7.883 . 2 513 68 59 ASN HD22 H 7.296 . 2 514 68 59 ASN CA C 37.310 . 1 515 68 59 ASN CB C 37.866 . 1 516 68 59 ASN N N 118.177 . 1 517 68 59 ASN ND2 N 110.779 . 1 518 69 60 LEU H H 8.144 . 1 519 69 60 LEU HA H 4.226 . 1 520 69 60 LEU HB2 H 1.865 . 2 521 69 60 LEU HB3 H 1.685 . 2 522 69 60 LEU HD1 H 0.956 . 2 523 69 60 LEU HD2 H 1.054 . 2 524 69 60 LEU HG H 1.562 . 1 525 69 60 LEU CA C 39.078 . 1 526 69 60 LEU CB C 42.244 . 1 527 69 60 LEU CD2 C 45.483 . 1 528 69 60 LEU CG C 45.880 . 1 529 69 60 LEU N N 122.570 . 1 530 70 61 LYS H H 8.190 . 1 531 70 61 LYS HA H 3.610 . 1 532 70 61 LYS HB2 H 1.543 . 2 533 70 61 LYS HB3 H 1.999 . 2 534 70 61 LYS HD2 H 1.300 . 2 535 70 61 LYS HE2 H 2.190 . 2 536 70 61 LYS HG2 H 1.182 . 2 537 70 61 LYS CA C 43.383 . 1 538 70 61 LYS CB C 32.375 . 1 539 70 61 LYS CG C 46.202 . 1 540 70 61 LYS N N 116.790 . 1 541 71 62 LYS H H 8.863 . 1 542 71 62 LYS HA H 4.121 . 1 543 71 62 LYS HB2 H 1.925 . 2 544 71 62 LYS HD2 H 1.643 . 2 545 71 62 LYS HE2 H 2.912 . 2 546 71 62 LYS HE3 H 2.739 . 2 547 71 62 LYS HG2 H 1.530 . 2 548 71 62 LYS HG3 H 1.464 . 2 549 71 62 LYS CA C 41.331 . 1 550 71 62 LYS CB C 32.973 . 1 551 71 62 LYS CD C 30.088 . 1 552 71 62 LYS CE C 42.167 . 1 553 71 62 LYS CG C 45.208 . 1 554 71 62 LYS N N 119.102 . 1 555 72 63 ALA H H 7.734 . 1 556 72 63 ALA HA H 4.211 . 1 557 72 63 ALA HB H 1.606 . 1 558 72 63 ALA CA C 35.710 . 1 559 72 63 ALA CB C 37.243 . 1 560 72 63 ALA N N 121.414 . 1 561 73 64 LYS H H 7.546 . 1 562 73 64 LYS HA H 4.468 . 1 563 73 64 LYS HB2 H 2.060 . 2 564 73 64 LYS HB3 H 1.600 . 2 565 73 64 LYS HD2 H 1.660 . 2 566 73 64 LYS HE2 H 2.840 . 2 567 73 64 LYS HG2 H 1.410 . 2 568 73 64 LYS CA C 34.628 . 1 569 73 64 LYS CB C 32.588 . 1 570 73 64 LYS N N 114.016 . 1 571 74 65 GLY H H 7.508 . 1 572 74 65 GLY HA2 H 4.260 . 2 573 74 65 GLY HA3 H 4.012 . 2 574 74 65 GLY CA C 46.235 . 1 575 74 65 GLY N N 105.692 . 1 576 75 66 LEU H H 8.400 . 1 577 75 66 LEU HA H 4.519 . 1 578 75 66 LEU HB2 H 1.881 . 2 579 75 66 LEU HB3 H 1.135 . 2 580 75 66 LEU HD1 H 0.588 . 2 581 75 66 LEU HD2 H 0.644 . 2 582 75 66 LEU HG H 1.494 . 1 583 75 66 LEU CA C 34.331 . 1 584 75 66 LEU CB C 42.886 . 1 585 75 66 LEU CD1 C 45.178 . 1 586 75 66 LEU CD2 C 42.593 . 1 587 75 66 LEU CG C 44.980 . 1 588 75 66 LEU N N 120.952 . 1 589 76 67 PHE H H 7.517 . 1 590 76 67 PHE HA H 4.192 . 1 591 76 67 PHE HB2 H 2.747 . 2 592 76 67 PHE HD1 H 7.316 . 3 593 76 67 PHE HE1 H 7.486 . 3 594 76 67 PHE HZ H 7.410 . 1 595 76 67 PHE CA C 42.030 . 1 596 76 67 PHE CB C 43.840 . 1 597 76 67 PHE N N 126.039 . 1 stop_ save_