data_15806 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N Chemical Shift Assignments and Experimental NMR Restraints for the Neurotrypsin Kringle Domain ; _BMRB_accession_number 15806 _BMRB_flat_file_name bmr15806.str _Entry_type original _Submission_date 2008-06-16 _Accession_date 2008-06-16 _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 Ozhogina Olga A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 431 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-12-03 update author 'complete entry citation' 2008-07-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Solution Structure of the Neurotrypsin Kringle Domain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18956887 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ozhogina Olga A. . 2 Grishaev Alexander . . 3 Bominaar Emile L. . 4 Llinas Miguel . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 47 _Journal_issue 47 _Journal_ASTM BICHAW _Journal_ISSN 0006-2960 _Journal_CSD 0033 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12290 _Page_last 12298 _Year 2008 _Details . loop_ _Keyword 'disulfide-rich protein fold' 'extracellular proteolysis' hydrolase 'kringle domain' neurotrypsin 'serine endopeptidase' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Neurotrypsin kringle domain, NT/K' _Enzyme_commission_number 'EC 3.4.21.-' loop_ _Mol_system_component_name _Mol_label 'Neurotrypsin kringle domain' $Neurotrypsin_kringle_domain stop_ _System_molecular_weight 8533 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Neurotrypsin kringle domain polypeptide' save_ ######################## # Monomeric polymers # ######################## save_Neurotrypsin_kringle_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Neurotrypsin_kringle_domain _Molecular_mass 8533 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'hydrolase activity' 'peptidase activity' 'serine endopeptidase activity' stop_ _Details ; Fragment:sequence database residues 84-160. Mol. wt.: 8533 Da (natural abundance); 8635 Da (15N-enriched). ; ############################## # Polymer residue sequence # ############################## _Residue_count 77 _Mol_residue_sequence ; RCGAGEPWGNATNLGVPCLH WDEVPPFLERSPPASWAELR GQPHNFCRSPDGAGRPWCFY RNAQGKVDWGYCDCGQG ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 CYS 3 GLY 4 ALA 5 GLY 6 GLU 7 PRO 8 TRP 9 GLY 10 ASN 11 ALA 12 THR 13 ASN 14 LEU 15 GLY 16 VAL 17 PRO 18 CYS 19 LEU 20 HIS 21 TRP 22 ASP 23 GLU 24 VAL 25 PRO 26 PRO 27 PHE 28 LEU 29 GLU 30 ARG 31 SER 32 PRO 33 PRO 34 ALA 35 SER 36 TRP 37 ALA 38 GLU 39 LEU 40 ARG 41 GLY 42 GLN 43 PRO 44 HIS 45 ASN 46 PHE 47 CYS 48 ARG 49 SER 50 PRO 51 ASP 52 GLY 53 ALA 54 GLY 55 ARG 56 PRO 57 TRP 58 CYS 59 PHE 60 TYR 61 ARG 62 ASN 63 ALA 64 GLN 65 GLY 66 LYS 67 VAL 68 ASP 69 TRP 70 GLY 71 TYR 72 CYS 73 ASP 74 CYS 75 GLY 76 GLN 77 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 PDB 2K4R "Nmr Solution Structure Of The Neurotrypsin Kringle Domain" 100.00 77 100.00 100.00 3.19e-48 PDB 2K51 "Nmr Solution Structure Of The Neurotrypsin Kringle Domain" 100.00 77 100.00 100.00 3.19e-48 DBJ BAA23986 "serine protease [Mus musculus]" 100.00 761 97.40 98.70 8.69e-45 EMBL CAA73646 "neurotrypsin [Mus musculus]" 100.00 761 97.40 98.70 8.69e-45 EMBL CAC35028 "neurotrypsin [Rattus norvegicus]" 100.00 761 100.00 100.00 4.50e-46 GB AAH31429 "Protease, serine, 12 neurotrypsin (motopsin) [Mus musculus]" 100.00 761 97.40 98.70 8.69e-45 GB EDL12300 "protease, serine, 12 neurotrypsin (motopsin) [Mus musculus]" 100.00 761 97.40 98.70 8.69e-45 GB EDL82129 "peptidase, serine, 12 (neurotrypsin, motopsin) [Rattus norvegicus]" 100.00 761 98.70 98.70 4.87e-45 REF NP_032965 "neurotrypsin precursor [Mus musculus]" 100.00 761 97.40 98.70 8.69e-45 REF NP_445956 "neurotrypsin precursor [Rattus norvegicus]" 100.00 761 100.00 100.00 4.50e-46 SP G3V801 "RecName: Full=Neurotrypsin; AltName: Full=Serine protease 12; Flags: Precursor" 100.00 761 98.70 98.70 4.87e-45 SP O08762 "RecName: Full=Neurotrypsin; AltName: Full=Brain-specific serine protease 3; Short=BSSP-3; AltName: Full=Motopsin; AltName: Full" 100.00 761 97.40 98.70 8.69e-45 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Neurotrypsin_kringle_domain 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus Prss12 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 $Neurotrypsin_kringle_domain 'recombinant technology' . Escherichia coli JM-109 pmed23 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.02% sodium azide was added to prevent microbial growth' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Neurotrypsin_kringle_domain 1 mM '[U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' nilges@pasteur.fr http://aria.pasteur.fr/ stop_ loop_ _Task refinement stop_ _Details 'Ambiguous Restraints for Iterative Assignment (ARIA) is a software for automated NOE assignment and NMR structure calculation.' save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 1.4 loop_ _Vendor _Address _Electronic_address CCPN ccpn@mole.bio.cam.ac.uk http://www.ccpn.ac.uk/ccpn stop_ loop_ _Task 'data analysis' stop_ _Details 'The Collaborative Computing Project for NMR Analysis (CcpNmr Analysis) is a program for interactive analysis, spectrum display, and assignment.' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' 'Yale University' http://cns.csb.yale.edu/v1.1/ stop_ loop_ _Task 'structure solution' stop_ _Details 'Crystallography & NMR System (CNS) is a program for macromolecular structure determination.' save_ save_Felix _Saveframe_category software _Name FELIX _Version 97 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' support@felixnmr.com http://www.felixnmr.com/ stop_ loop_ _Task processing stop_ _Details 'Felix is a software program for off-line data processing, spectral visualization and analysis of high resolution, one- to four-dimensional, homonuclear and heteronuclear NMR data.' save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' ftp.mol.biol.ethz.ch ; http://hugin.ethz.ch/wuthrich/software/molmol/bruker/ http://hugin.ethz.ch/wuthrich/software/molmol/index.html ; stop_ loop_ _Task display stop_ _Details 'MOLMOL is a molecular graphics program for display, analysis, and manipulation of three-dimensional structures of biological macromolecules.' save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.5.4 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' roman@ebi.ac.uk http://www.biochem.ucl.ac.uk/~roman/procheck_nmr/procheck_nmr.html stop_ loop_ _Task 'geometry plots' stop_ _Details 'PROCHECK-NMR is a software program to analyse ensembles of protein structures solved by NMR.' save_ save_QUEEN _Saveframe_category software _Name QUEEN _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister' 'Sander Nabuurs, queen@cmbi.ru.nl' http://www.cmbi.ru.nl/software/queen/ stop_ loop_ _Task 'quantitative evaluation of experimental distance restraints' stop_ _Details 'QUantitative Evaluation of Experimental Nmr restraints (QUEEN) is a program for quantifying the information contained in the experimental NMR restraints.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance DRX' _Field_strength 600 _Details '14.1 Tesla' 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-15N]-HMBC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [1H-15N]-HMBC' _Sample_label $sample_1 save_ save_2D_[1H-13C]-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [1H-13C]-HSQC' _Sample_label $sample_1 save_ save_2D_[1H-1H]-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [1H-1H]-TOCSY' _Sample_label $sample_1 save_ save_2D_[1H-1H]-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [1H-1H]-COSY' _Sample_label $sample_1 save_ save_2D_[1H-1H]-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D [1H-1H]-NOESY' _Sample_label $sample_1 save_ save_3D_[1H-15N]-NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [1H-15N]-NOESY' _Sample_label $sample_1 save_ save_3D_[1H-15N]-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [1H-15N]-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_HNHB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Extinction coefficient(280nm): 30855 M-1cm-1' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.0 0.0 mM pH 5.2 0.1 pH pressure 1 0.0 atm temperature 300.0 0.2 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 1.4-dioxane H 1 'methylene protons' ppm 3.75 internal direct . . . 1.000000000 1.4-dioxane N 15 'methylene protons' ppm 3.75 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_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D [1H-1H]-TOCSY' '2D [1H-1H]-COSY' '2D [1H-1H]-NOESY' '3D [1H-15N]-NOESY' 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 'Neurotrypsin kringle domain' _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 1 1 ARG HA H 4.064 0.020 1 2 1 1 ARG HB2 H 1.920 0.020 2 3 1 1 ARG HB3 H 1.920 0.020 2 4 1 1 ARG HD2 H 3.200 0.020 2 5 1 1 ARG HD3 H 3.200 0.020 2 6 1 1 ARG HE H 7.240 0.020 1 7 1 1 ARG HG2 H 1.630 0.020 2 8 1 1 ARG HG3 H 1.630 0.020 2 9 1 1 ARG NE N 84.080 0.250 1 10 2 2 CYS HA H 4.618 0.020 1 11 2 2 CYS HB2 H 3.064 0.020 2 12 2 2 CYS HB3 H 3.271 0.020 2 13 3 3 GLY H H 8.475 0.020 1 14 3 3 GLY HA2 H 3.845 0.020 2 15 3 3 GLY HA3 H 3.845 0.020 2 16 3 3 GLY N N 111.586 0.250 1 17 4 4 ALA H H 8.351 0.020 1 18 4 4 ALA HA H 4.254 0.020 1 19 4 4 ALA HB H 1.340 0.020 1 20 4 4 ALA N N 124.200 0.250 1 21 5 5 GLY H H 8.590 0.020 1 22 5 5 GLY HA2 H 3.984 0.020 2 23 5 5 GLY HA3 H 3.766 0.020 2 24 5 5 GLY N N 109.348 0.250 1 25 6 6 GLU H H 7.721 0.020 1 26 6 6 GLU HA H 4.534 0.020 1 27 6 6 GLU HB2 H 1.876 0.020 2 28 6 6 GLU HB3 H 1.786 0.020 2 29 6 6 GLU HG2 H 2.128 0.020 2 30 6 6 GLU HG3 H 2.128 0.020 2 31 6 6 GLU N N 120.260 0.250 1 32 8 8 TRP H H 8.631 0.020 1 33 8 8 TRP HA H 4.716 0.020 1 34 8 8 TRP HB2 H 3.338 0.020 1 35 8 8 TRP HB3 H 3.138 0.020 1 36 8 8 TRP HD1 H 7.271 0.020 1 37 8 8 TRP HE1 H 10.217 0.020 1 38 8 8 TRP HE3 H 7.470 0.020 1 39 8 8 TRP HH2 H 7.090 0.020 1 40 8 8 TRP HZ2 H 7.490 0.020 4 41 8 8 TRP HZ3 H 7.227 0.020 4 42 8 8 TRP N N 117.440 0.250 1 43 8 8 TRP NE1 N 129.560 0.250 1 44 9 9 GLY H H 8.378 0.020 1 45 9 9 GLY HA2 H 3.940 0.020 2 46 9 9 GLY HA3 H 3.940 0.020 2 47 9 9 GLY N N 109.701 0.250 1 48 10 10 ASN H H 8.368 0.020 1 49 10 10 ASN HA H 5.053 0.020 1 50 10 10 ASN HB2 H 2.917 0.020 2 51 10 10 ASN HB3 H 2.230 0.020 2 52 10 10 ASN HD21 H 7.118 0.020 2 53 10 10 ASN HD22 H 6.416 0.020 2 54 10 10 ASN N N 119.880 0.250 1 55 10 10 ASN ND2 N 109.798 0.250 1 56 11 11 ALA H H 7.686 0.020 1 57 11 11 ALA HA H 5.068 0.020 1 58 11 11 ALA HB H 1.106 0.020 1 59 11 11 ALA N N 122.370 0.250 1 60 12 12 THR H H 8.613 0.020 1 61 12 12 THR HA H 4.457 0.020 1 62 12 12 THR HB H 4.357 0.020 1 63 12 12 THR HG2 H 0.936 0.020 1 64 12 12 THR N N 108.545 0.250 1 65 13 13 ASN H H 9.238 0.020 1 66 13 13 ASN HA H 4.348 0.020 1 67 13 13 ASN HB2 H 3.069 0.020 2 68 13 13 ASN HB3 H 2.526 0.020 2 69 13 13 ASN HD21 H 7.586 0.020 2 70 13 13 ASN HD22 H 6.828 0.020 2 71 13 13 ASN N N 118.760 0.250 1 72 13 13 ASN ND2 N 109.646 0.250 1 73 14 14 LEU H H 7.220 0.020 1 74 14 14 LEU HA H 4.447 0.020 1 75 14 14 LEU HB2 H 1.610 0.020 1 76 14 14 LEU HB3 H 1.336 0.020 1 77 14 14 LEU HD1 H 0.784 0.020 1 78 14 14 LEU HD2 H 0.808 0.020 1 79 14 14 LEU HG H 1.615 0.020 1 80 14 14 LEU N N 118.600 0.250 1 81 15 15 GLY H H 8.276 0.020 1 82 15 15 GLY HA2 H 4.051 0.020 2 83 15 15 GLY HA3 H 3.522 0.020 2 84 15 15 GLY N N 108.951 0.250 1 85 16 16 VAL H H 6.831 0.020 1 86 16 16 VAL HA H 4.302 0.020 1 87 16 16 VAL HB H 1.545 0.020 1 88 16 16 VAL HG1 H 1.122 0.020 1 89 16 16 VAL HG2 H 0.600 0.020 1 90 16 16 VAL N N 122.100 0.250 1 91 17 17 PRO HA H 4.390 0.020 1 92 17 17 PRO HB2 H 1.817 0.020 2 93 17 17 PRO HB3 H 2.326 0.020 2 94 17 17 PRO HD2 H 3.964 0.020 2 95 17 17 PRO HD3 H 3.748 0.020 2 96 17 17 PRO HG2 H 1.974 0.020 2 97 17 17 PRO HG3 H 2.096 0.020 2 98 18 18 CYS H H 8.016 0.020 1 99 18 18 CYS HA H 4.796 0.020 1 100 18 18 CYS HB2 H 2.695 0.020 1 101 18 18 CYS HB3 H 2.903 0.020 1 102 18 18 CYS N N 120.850 0.250 1 103 19 19 LEU H H 9.326 0.020 1 104 19 19 LEU HA H 4.060 0.020 1 105 19 19 LEU HB2 H 1.294 0.020 1 106 19 19 LEU HB3 H 1.011 0.020 1 107 19 19 LEU HD1 H 0.794 0.020 1 108 19 19 LEU HD2 H 0.716 0.020 1 109 19 19 LEU HG H 1.611 0.020 1 110 19 19 LEU N N 124.880 0.250 1 111 20 20 HIS H H 8.935 0.020 1 112 20 20 HIS HA H 4.292 0.020 1 113 20 20 HIS HB2 H 2.999 0.020 2 114 20 20 HIS HB3 H 3.105 0.020 2 115 20 20 HIS HD2 H 7.395 0.020 3 116 20 20 HIS HE1 H 8.615 0.020 3 117 20 20 HIS N N 119.350 0.250 1 118 21 21 TRP H H 8.165 0.020 1 119 21 21 TRP HA H 4.100 0.020 1 120 21 21 TRP HB2 H 3.280 0.020 1 121 21 21 TRP HB3 H 3.708 0.020 1 122 21 21 TRP HD1 H 6.985 0.020 1 123 21 21 TRP HE1 H 11.201 0.020 1 124 21 21 TRP HE3 H 7.699 0.020 1 125 21 21 TRP HH2 H 5.647 0.020 1 126 21 21 TRP HZ2 H 7.444 0.020 4 127 21 21 TRP HZ3 H 6.630 0.020 4 128 21 21 TRP N N 123.430 0.250 1 129 21 21 TRP NE1 N 130.220 0.250 1 130 22 22 ASP H H 8.185 0.020 1 131 22 22 ASP HA H 4.735 0.020 1 132 22 22 ASP HB2 H 2.234 0.020 2 133 22 22 ASP HB3 H 3.017 0.020 2 134 22 22 ASP N N 116.510 0.250 1 135 23 23 GLU H H 8.030 0.020 1 136 23 23 GLU HA H 4.653 0.020 1 137 23 23 GLU HB2 H 2.158 0.020 2 138 23 23 GLU HB3 H 2.005 0.020 2 139 23 23 GLU HG2 H 2.536 0.020 2 140 23 23 GLU HG3 H 2.278 0.020 2 141 23 23 GLU N N 119.140 0.250 1 142 24 24 VAL H H 7.520 0.020 1 143 24 24 VAL HA H 3.639 0.020 1 144 24 24 VAL HB H 2.030 0.020 1 145 24 24 VAL HG1 H 0.152 0.020 1 146 24 24 VAL HG2 H 0.646 0.020 1 147 24 24 VAL N N 124.760 0.250 1 148 25 25 PRO HA H 4.818 0.020 1 149 25 25 PRO HB2 H 2.330 0.020 2 150 25 25 PRO HB3 H 2.330 0.020 2 151 25 25 PRO HD2 H 3.821 0.020 2 152 25 25 PRO HD3 H 3.271 0.020 2 153 25 25 PRO HG2 H 2.101 0.020 2 154 25 25 PRO HG3 H 2.033 0.020 2 155 26 26 PRO HA H 4.349 0.020 1 156 26 26 PRO HB2 H 1.476 0.020 2 157 26 26 PRO HB3 H 2.090 0.020 2 158 26 26 PRO HD2 H 3.640 0.020 2 159 26 26 PRO HD3 H 3.605 0.020 2 160 26 26 PRO HG2 H 1.900 0.020 2 161 26 26 PRO HG3 H 1.701 0.020 2 162 27 27 PHE H H 6.710 0.020 1 163 27 27 PHE HA H 4.804 0.020 1 164 27 27 PHE HB2 H 3.122 0.020 2 165 27 27 PHE HB3 H 2.903 0.020 2 166 27 27 PHE HD1 H 7.269 0.020 3 167 27 27 PHE HD2 H 7.269 0.020 3 168 27 27 PHE HE1 H 7.373 0.020 3 169 27 27 PHE HE2 H 7.373 0.020 3 170 27 27 PHE HZ H 7.315 0.020 1 171 27 27 PHE N N 116.180 0.250 1 172 28 28 LEU H H 8.180 0.020 1 173 28 28 LEU HA H 4.740 0.020 1 174 28 28 LEU HB2 H 1.633 0.020 1 175 28 28 LEU HB3 H 1.579 0.020 1 176 28 28 LEU HD1 H 0.999 0.020 1 177 28 28 LEU HD2 H 0.501 0.020 1 178 28 28 LEU HG H 1.455 0.020 1 179 28 28 LEU N N 124.140 0.250 1 180 29 29 GLU H H 9.103 0.020 1 181 29 29 GLU HA H 4.094 0.020 1 182 29 29 GLU HB2 H 2.024 0.020 2 183 29 29 GLU HB3 H 1.817 0.020 2 184 29 29 GLU HG2 H 2.109 0.020 2 185 29 29 GLU HG3 H 2.219 0.020 2 186 29 29 GLU N N 120.130 0.250 1 187 30 30 ARG H H 7.391 0.020 1 188 30 30 ARG HA H 4.648 0.020 1 189 30 30 ARG HB2 H 1.945 0.020 2 190 30 30 ARG HB3 H 2.024 0.020 2 191 30 30 ARG HD2 H 3.200 0.020 2 192 30 30 ARG HD3 H 3.200 0.020 2 193 30 30 ARG HE H 8.758 0.020 1 194 30 30 ARG HG2 H 1.624 0.020 2 195 30 30 ARG HG3 H 1.750 0.020 2 196 30 30 ARG N N 113.042 0.250 1 197 30 30 ARG NE N 87.116 0.250 1 198 31 31 SER H H 8.523 0.020 1 199 31 31 SER HA H 4.702 0.020 1 200 31 31 SER HB2 H 3.911 0.020 2 201 31 31 SER HB3 H 3.790 0.020 2 202 31 31 SER N N 116.600 0.250 1 203 32 32 PRO HA H 3.851 0.020 1 204 32 32 PRO HB2 H 2.093 0.020 2 205 32 32 PRO HB3 H 2.093 0.020 2 206 32 32 PRO HD2 H 2.922 0.020 2 207 32 32 PRO HD3 H 2.922 0.020 2 208 32 32 PRO HG2 H 1.090 0.020 2 209 32 32 PRO HG3 H 1.218 0.020 2 210 33 33 PRO HA H 3.851 0.020 1 211 33 33 PRO HB2 H 1.340 0.020 2 212 33 33 PRO HB3 H 1.340 0.020 2 213 33 33 PRO HD2 H 0.284 0.020 2 214 33 33 PRO HD3 H 0.284 0.020 2 215 33 33 PRO HG2 H -0.098 0.020 2 216 33 33 PRO HG3 H -0.176 0.020 2 217 34 34 ALA H H 6.686 0.020 1 218 34 34 ALA HA H 4.390 0.020 1 219 34 34 ALA HB H 1.516 0.020 1 220 34 34 ALA N N 118.170 0.250 1 221 35 35 SER H H 8.315 0.020 1 222 35 35 SER HA H 4.503 0.020 1 223 35 35 SER HB2 H 3.920 0.020 2 224 35 35 SER HB3 H 4.031 0.020 2 225 35 35 SER N N 111.671 0.250 1 226 36 36 TRP H H 8.497 0.020 1 227 36 36 TRP HA H 5.001 0.020 1 228 36 36 TRP HB2 H 3.741 0.020 1 229 36 36 TRP HB3 H 3.170 0.020 1 230 36 36 TRP HD1 H 7.710 0.020 1 231 36 36 TRP HE1 H 10.622 0.020 1 232 36 36 TRP HE3 H 8.036 0.020 1 233 36 36 TRP HH2 H 7.240 0.020 1 234 36 36 TRP HZ2 H 7.556 0.020 4 235 36 36 TRP HZ3 H 7.461 0.020 4 236 36 36 TRP N N 121.960 0.250 1 237 36 36 TRP NE1 N 130.320 0.250 1 238 37 37 ALA H H 7.493 0.020 1 239 37 37 ALA HA H 3.516 0.020 1 240 37 37 ALA HB H 1.222 0.020 1 241 37 37 ALA N N 124.640 0.250 1 242 38 38 GLU H H 9.121 0.020 1 243 38 38 GLU HA H 4.145 0.020 1 244 38 38 GLU HB2 H 1.970 0.020 2 245 38 38 GLU HB3 H 1.970 0.020 2 246 38 38 GLU HG2 H 2.164 0.020 2 247 38 38 GLU HG3 H 2.280 0.020 2 248 38 38 GLU N N 116.080 0.250 1 249 39 39 LEU H H 7.835 0.020 1 250 39 39 LEU HA H 4.145 0.020 1 251 39 39 LEU HB2 H 1.609 0.020 1 252 39 39 LEU HB3 H 0.957 0.020 1 253 39 39 LEU HD1 H -0.386 0.020 1 254 39 39 LEU HD2 H 0.326 0.020 1 255 39 39 LEU HG H 1.084 0.020 1 256 39 39 LEU N N 119.890 0.250 1 257 40 40 ARG H H 7.206 0.020 1 258 40 40 ARG HA H 4.360 0.020 1 259 40 40 ARG HB2 H 1.766 0.020 2 260 40 40 ARG HB3 H 1.766 0.020 2 261 40 40 ARG HD2 H 2.976 0.020 2 262 40 40 ARG HD3 H 2.976 0.020 2 263 40 40 ARG HE H 6.942 0.020 1 264 40 40 ARG HG2 H 1.542 0.020 2 265 40 40 ARG HG3 H 1.620 0.020 2 266 40 40 ARG N N 118.960 0.250 1 267 40 40 ARG NE N 84.361 0.250 1 268 41 41 GLY H H 8.675 0.020 1 269 41 41 GLY HA2 H 4.207 0.020 2 270 41 41 GLY HA3 H 3.884 0.020 2 271 41 41 GLY N N 111.190 0.250 1 272 42 42 GLN H H 8.245 0.020 1 273 42 42 GLN HA H 4.590 0.020 1 274 42 42 GLN HB2 H 1.950 0.020 2 275 42 42 GLN HB3 H 1.950 0.020 2 276 42 42 GLN HE21 H 7.537 0.020 2 277 42 42 GLN HE22 H 6.924 0.020 2 278 42 42 GLN HG2 H 2.445 0.020 2 279 42 42 GLN HG3 H 2.397 0.020 2 280 42 42 GLN N N 122.390 0.250 1 281 42 42 GLN NE2 N 113.392 0.250 1 282 43 43 PRO HB2 H 2.060 0.020 2 283 43 43 PRO HB3 H 2.060 0.020 2 284 43 43 PRO HD2 H 3.872 0.020 2 285 43 43 PRO HD3 H 3.896 0.020 2 286 43 43 PRO HG2 H 2.185 0.020 2 287 43 43 PRO HG3 H 2.185 0.020 2 288 44 44 HIS H H 6.950 0.020 1 289 44 44 HIS HA H 4.943 0.020 1 290 44 44 HIS HB2 H 3.154 0.020 2 291 44 44 HIS HB3 H 3.154 0.020 2 292 44 44 HIS HD2 H 7.395 0.020 3 293 44 44 HIS HE1 H 7.706 0.020 3 294 44 44 HIS N N 117.570 0.250 1 295 45 45 ASN H H 7.790 0.020 1 296 45 45 ASN HA H 4.715 0.020 1 297 45 45 ASN HB2 H 2.213 0.020 2 298 45 45 ASN HB3 H 2.213 0.020 2 299 45 45 ASN HD21 H 7.657 0.020 2 300 45 45 ASN HD22 H 6.639 0.020 2 301 45 45 ASN N N 118.630 0.250 1 302 45 45 ASN ND2 N 109.522 0.250 1 303 46 46 PHE H H 10.186 0.020 1 304 46 46 PHE HA H 4.806 0.020 1 305 46 46 PHE HB2 H 2.925 0.020 2 306 46 46 PHE HB3 H 3.245 0.020 2 307 46 46 PHE HD1 H 6.989 0.020 3 308 46 46 PHE HD2 H 6.989 0.020 3 309 46 46 PHE HE1 H 7.375 0.020 3 310 46 46 PHE HE2 H 7.375 0.020 3 311 46 46 PHE HZ H 7.345 0.020 1 312 46 46 PHE N N 117.070 0.250 1 313 47 47 CYS H H 8.836 0.020 1 314 47 47 CYS HA H 4.500 0.020 1 315 47 47 CYS HB2 H 3.628 0.020 1 316 47 47 CYS HB3 H 2.635 0.020 1 317 47 47 CYS N N 117.260 0.250 1 318 48 48 ARG H H 8.879 0.020 1 319 48 48 ARG HA H 4.283 0.020 1 320 48 48 ARG HB2 H 1.062 0.020 2 321 48 48 ARG HB3 H 0.973 0.020 2 322 48 48 ARG HD2 H 2.863 0.020 2 323 48 48 ARG HD3 H 3.086 0.020 2 324 48 48 ARG HE H 7.580 0.020 1 325 48 48 ARG HG2 H 1.597 0.020 2 326 48 48 ARG HG3 H 1.297 0.020 2 327 48 48 ARG N N 123.370 0.250 1 328 48 48 ARG NE N 85.834 0.250 1 329 49 49 SER H H 8.431 0.020 1 330 49 49 SER HA H 4.448 0.020 1 331 49 49 SER HB2 H 3.796 0.020 2 332 49 49 SER HB3 H 3.641 0.020 2 333 49 49 SER N N 117.510 0.250 1 334 50 50 PRO HD2 H 3.650 0.020 2 335 50 50 PRO HD3 H 3.065 0.020 2 336 51 51 ASP H H 8.230 0.020 1 337 51 51 ASP HA H 4.575 0.020 1 338 51 51 ASP HB2 H 2.731 0.020 2 339 51 51 ASP HB3 H 2.731 0.020 2 340 51 51 ASP N N 118.570 0.250 1 341 52 52 GLY H H 8.335 0.020 1 342 52 52 GLY HA2 H 4.085 0.020 2 343 52 52 GLY HA3 H 3.771 0.020 2 344 52 52 GLY N N 110.728 0.250 1 345 53 53 ALA H H 8.116 0.020 1 346 53 53 ALA HA H 4.475 0.020 1 347 53 53 ALA HB H 1.413 0.020 1 348 53 53 ALA N N 124.460 0.250 1 349 54 54 GLY H H 8.318 0.020 1 350 54 54 GLY HA2 H 4.145 0.020 2 351 54 54 GLY HA3 H 4.015 0.020 2 352 54 54 GLY N N 107.635 0.250 1 353 55 55 ARG H H 7.998 0.020 1 354 55 55 ARG HA H 4.650 0.020 1 355 55 55 ARG HB2 H 2.002 0.020 2 356 55 55 ARG HB3 H 1.503 0.020 2 357 55 55 ARG HD2 H 3.482 0.020 2 358 55 55 ARG HE H 7.874 0.020 1 359 55 55 ARG HG2 H 1.650 0.020 2 360 55 55 ARG HG3 H 1.650 0.020 2 361 55 55 ARG N N 120.216 0.250 1 362 55 55 ARG NE N 119.490 0.250 1 363 57 57 TRP H H 8.020 0.020 1 364 57 57 TRP HA H 5.714 0.020 1 365 57 57 TRP HB2 H 3.375 0.020 1 366 57 57 TRP HB3 H 3.172 0.020 1 367 57 57 TRP HD1 H 7.551 0.020 1 368 57 57 TRP HE1 H 9.577 0.020 1 369 57 57 TRP HE3 H 6.893 0.020 1 370 57 57 TRP HH2 H 6.745 0.020 1 371 57 57 TRP HZ2 H 7.062 0.020 4 372 57 57 TRP HZ3 H 5.105 0.020 4 373 57 57 TRP N N 117.980 0.250 1 374 57 57 TRP NE1 N 128.065 0.250 1 375 58 58 CYS H H 9.087 0.020 1 376 58 58 CYS HA H 4.615 0.020 1 377 58 58 CYS HB2 H 3.444 0.020 1 378 58 58 CYS HB3 H 3.137 0.020 1 379 58 58 CYS N N 112.291 0.250 1 380 59 59 PHE H H 7.985 0.020 1 381 59 59 PHE HA H 5.582 0.020 1 382 59 59 PHE HB2 H 2.418 0.020 2 383 59 59 PHE HB3 H 2.722 0.020 2 384 59 59 PHE HD1 H 6.827 0.020 3 385 59 59 PHE HD2 H 6.827 0.020 3 386 59 59 PHE HE1 H 6.368 0.020 3 387 59 59 PHE HE2 H 6.368 0.020 3 388 59 59 PHE HZ H 6.539 0.020 1 389 59 59 PHE N N 117.430 0.250 1 390 60 60 TYR H H 9.350 0.020 1 391 60 60 TYR HA H 4.895 0.020 1 392 60 60 TYR HB2 H 2.885 0.020 1 393 60 60 TYR HB3 H 2.664 0.020 1 394 60 60 TYR HD1 H 6.803 0.020 3 395 60 60 TYR HD2 H 6.803 0.020 3 396 60 60 TYR HE1 H 6.406 0.020 3 397 60 60 TYR HE2 H 6.406 0.020 3 398 60 60 TYR N N 116.820 0.250 1 399 61 61 ARG H H 8.782 0.020 1 400 61 61 ARG HA H 4.722 0.020 1 401 61 61 ARG HB2 H 1.769 0.020 2 402 61 61 ARG HB3 H 1.541 0.020 2 403 61 61 ARG HD2 H 3.143 0.020 2 404 61 61 ARG HD3 H 3.143 0.020 2 405 61 61 ARG HE H 7.200 0.020 1 406 61 61 ARG HG2 H 1.645 0.020 2 407 61 61 ARG HG3 H 1.362 0.020 2 408 61 61 ARG N N 120.970 0.250 1 409 61 61 ARG NE N 83.081 0.250 1 410 62 62 ASN H H 9.169 0.020 1 411 62 62 ASN HA H 4.813 0.020 1 412 62 62 ASN HB2 H 3.714 0.020 2 413 62 62 ASN HB3 H 2.611 0.020 2 414 62 62 ASN HD21 H 7.998 0.020 2 415 62 62 ASN HD22 H 6.824 0.020 2 416 62 62 ASN N N 126.080 0.250 1 417 62 62 ASN ND2 N 110.941 0.250 1 418 63 63 ALA H H 8.523 0.020 1 419 63 63 ALA HA H 4.177 0.020 1 420 63 63 ALA HB H 1.475 0.020 1 421 63 63 ALA N N 120.490 0.250 1 422 64 64 GLN H H 7.676 0.020 1 423 64 64 GLN HA H 4.412 0.020 1 424 64 64 GLN HB2 H 2.033 0.020 2 425 64 64 GLN HB3 H 2.319 0.020 2 426 64 64 GLN HE21 H 7.529 0.020 2 427 64 64 GLN HE22 H 6.828 0.020 2 428 64 64 GLN HG2 H 2.430 0.020 2 429 64 64 GLN HG3 H 2.430 0.020 2 430 64 64 GLN N N 115.090 0.250 1 431 64 64 GLN NE2 N 112.326 0.250 1 432 65 65 GLY H H 8.256 0.020 1 433 65 65 GLY HA2 H 4.229 0.020 2 434 65 65 GLY HA3 H 3.552 0.020 2 435 65 65 GLY N N 107.814 0.250 1 436 66 66 LYS H H 7.687 0.020 1 437 66 66 LYS HA H 4.493 0.020 1 438 66 66 LYS HB2 H 1.600 0.020 2 439 66 66 LYS HB3 H 1.802 0.020 2 440 66 66 LYS HD2 H 1.583 0.020 2 441 66 66 LYS HD3 H 1.583 0.020 2 442 66 66 LYS HE2 H 2.917 0.020 2 443 66 66 LYS HE3 H 2.917 0.020 2 444 66 66 LYS HG2 H 1.258 0.020 2 445 66 66 LYS HG3 H 1.340 0.020 2 446 66 66 LYS N N 121.380 0.250 1 447 67 67 VAL H H 8.744 0.020 1 448 67 67 VAL HA H 4.567 0.020 1 449 67 67 VAL HB H 1.880 0.020 1 450 67 67 VAL HG1 H 0.725 0.020 1 451 67 67 VAL HG2 H 0.757 0.020 1 452 67 67 VAL N N 121.210 0.250 1 453 68 68 ASP H H 8.381 0.020 1 454 68 68 ASP HA H 5.025 0.020 1 455 68 68 ASP HB2 H 2.191 0.020 2 456 68 68 ASP HB3 H 2.016 0.020 2 457 68 68 ASP N N 129.730 0.250 1 458 69 69 TRP H H 9.883 0.020 1 459 69 69 TRP HA H 5.899 0.020 1 460 69 69 TRP HB2 H 3.137 0.020 1 461 69 69 TRP HB3 H 2.662 0.020 1 462 69 69 TRP HD1 H 6.841 0.020 1 463 69 69 TRP HE1 H 8.960 0.020 1 464 69 69 TRP HE3 H 6.680 0.020 1 465 69 69 TRP HH2 H 6.828 0.020 1 466 69 69 TRP HZ2 H 7.200 0.020 4 467 69 69 TRP HZ3 H 5.255 0.020 4 468 69 69 TRP N N 118.500 0.250 1 469 69 69 TRP NE1 N 129.150 0.250 1 470 70 70 GLY H H 9.278 0.020 1 471 70 70 GLY HA2 H 4.088 0.020 2 472 70 70 GLY HA3 H 3.690 0.020 2 473 70 70 GLY N N 107.420 0.250 1 474 71 71 TYR H H 8.549 0.020 1 475 71 71 TYR HA H 5.309 0.020 1 476 71 71 TYR HB2 H 2.754 0.020 1 477 71 71 TYR HB3 H 3.410 0.020 1 478 71 71 TYR HD1 H 7.408 0.020 3 479 71 71 TYR HD2 H 7.408 0.020 3 480 71 71 TYR HE1 H 6.910 0.020 3 481 71 71 TYR HE2 H 6.910 0.020 3 482 71 71 TYR N N 118.300 0.250 1 483 72 72 CYS H H 8.825 0.020 1 484 72 72 CYS HA H 4.872 0.020 1 485 72 72 CYS HB2 H 3.224 0.020 1 486 72 72 CYS HB3 H 3.358 0.020 1 487 72 72 CYS N N 117.510 0.250 1 488 73 73 ASP H H 8.796 0.020 1 489 73 73 ASP HA H 4.799 0.020 1 490 73 73 ASP HB2 H 2.769 0.020 2 491 73 73 ASP HB3 H 2.617 0.020 2 492 73 73 ASP N N 119.730 0.250 1 493 74 74 CYS H H 8.603 0.020 1 494 74 74 CYS HA H 4.732 0.020 1 495 74 74 CYS HB2 H 3.270 0.020 2 496 74 74 CYS HB3 H 3.078 0.020 2 497 74 74 CYS N N 118.250 0.250 1 498 75 75 GLY H H 8.448 0.020 1 499 75 75 GLY HA2 H 3.956 0.020 2 500 75 75 GLY HA3 H 3.890 0.020 2 501 75 75 GLY N N 110.291 0.250 1 502 76 76 GLN H H 8.282 0.020 1 503 76 76 GLN HA H 4.350 0.020 1 504 76 76 GLN HB2 H 2.105 0.020 2 505 76 76 GLN HB3 H 1.919 0.020 2 506 76 76 GLN HE21 H 7.501 0.020 2 507 76 76 GLN HE22 H 6.792 0.020 2 508 76 76 GLN HG2 H 2.309 0.020 2 509 76 76 GLN HG3 H 2.309 0.020 2 510 76 76 GLN N N 120.220 0.250 1 511 76 76 GLN NE2 N 112.381 0.250 1 512 77 77 GLY H H 8.125 0.020 1 513 77 77 GLY HA2 H 4.345 0.020 2 514 77 77 GLY HA3 H 3.752 0.020 2 515 77 77 GLY N N 116.660 0.250 1 stop_ save_