data_16169 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Barnase low pressure reference ; _BMRB_accession_number 16169 _BMRB_flat_file_name bmr16169.str _Entry_type original _Submission_date 2009-02-11 _Accession_date 2009-02-11 _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 Williamson Mike P. . 2 Wilton David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 291 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-09-04 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 16170 'Barnase high pressure structure' 16171 'Barnase bound to d(CGAC), low pressure' 16172 'Barnase bound to d(CGAC), high pressure' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Pressure-dependent structure changes in barnase on ligand binding reveal intermediate rate fluctuations' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19720037 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wilton David J. . 2 Kitahara Ryo . . 3 Akasaka Kazuyuki . . 4 Pandya Maya J. . 5 Williamson Mike P. . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 97 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1482 _Page_last 1490 _Year 2009 _Details . loop_ _Keyword barnase pressure ribonuclease stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Barnase _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label barnase $barnase 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_barnase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common barnase _Molecular_mass 12132.562 _Mol_thiol_state 'not present' loop_ _Biological_function ribonuclease stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 108 _Mol_residue_sequence ; VINTFDGVADYLQTYHKLPD NYITKSEAQALGWVASKGNL ADVAPGKSIGGDIFSNREGK LPGKSGRTWREADINYTSGF RNSDRILYSSDWLIYKTTDA YQTFTKIR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 3 VAL 2 4 ILE 3 5 ASN 4 6 THR 5 7 PHE 6 8 ASP 7 9 GLY 8 10 VAL 9 11 ALA 10 12 ASP 11 13 TYR 12 14 LEU 13 15 GLN 14 16 THR 15 17 TYR 16 18 HIS 17 19 LYS 18 20 LEU 19 21 PRO 20 22 ASP 21 23 ASN 22 24 TYR 23 25 ILE 24 26 THR 25 27 LYS 26 28 SER 27 29 GLU 28 30 ALA 29 31 GLN 30 32 ALA 31 33 LEU 32 34 GLY 33 35 TRP 34 36 VAL 35 37 ALA 36 38 SER 37 39 LYS 38 40 GLY 39 41 ASN 40 42 LEU 41 43 ALA 42 44 ASP 43 45 VAL 44 46 ALA 45 47 PRO 46 48 GLY 47 49 LYS 48 50 SER 49 51 ILE 50 52 GLY 51 53 GLY 52 54 ASP 53 55 ILE 54 56 PHE 55 57 SER 56 58 ASN 57 59 ARG 58 60 GLU 59 61 GLY 60 62 LYS 61 63 LEU 62 64 PRO 63 65 GLY 64 66 LYS 65 67 SER 66 68 GLY 67 69 ARG 68 70 THR 69 71 TRP 70 72 ARG 71 73 GLU 72 74 ALA 73 75 ASP 74 76 ILE 75 77 ASN 76 78 TYR 77 79 THR 78 80 SER 79 81 GLY 80 82 PHE 81 83 ARG 82 84 ASN 83 85 SER 84 86 ASP 85 87 ARG 86 88 ILE 87 89 LEU 88 90 TYR 89 91 SER 90 92 SER 91 93 ASP 92 94 TRP 93 95 LEU 94 96 ILE 95 97 TYR 96 98 LYS 97 99 THR 98 100 THR 99 101 ASP 100 102 ALA 101 103 TYR 102 104 GLN 103 105 THR 104 106 PHE 105 107 THR 106 108 LYS 107 109 ILE 108 110 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-16 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 16170 barnase 100.00 108 100.00 100.00 6.43e-72 BMRB 16171 barnase 100.00 108 100.00 100.00 6.43e-72 BMRB 16172 barnase 100.00 108 100.00 100.00 6.43e-72 BMRB 2066 barnase 100.00 110 99.07 99.07 3.71e-71 BMRB 2067 barnase 100.00 110 99.07 99.07 3.71e-71 BMRB 2070 barnase 100.00 110 99.07 99.07 3.71e-71 PDB 1A2P "Barnase Wildtype Structure At 1.5 Angstroms Resolution" 100.00 110 99.07 99.07 3.71e-71 PDB 1B20 "Deletion Of A Buried Salt-Bridge In Barnase" 100.00 110 98.15 98.15 3.12e-70 PDB 1B21 "Deletion Of A Buried Salt Bridge In Barnase" 100.00 110 97.22 98.15 1.29e-69 PDB 1B27 "Structural Response To Mutation At A Protein-Protein Interface" 100.00 110 99.07 99.07 3.71e-71 PDB 1B2S "Structural Response To Mutation At A Protein-Protein Interface" 100.00 110 98.15 98.15 2.15e-70 PDB 1B2U "Structural Response To Mutation At A Protein-Protein Interface" 100.00 110 98.15 98.15 2.15e-70 PDB 1B2X "Barnase Wildtype Structure At Ph 7.5 From A Cryo_cooled Crystal At 100k" 100.00 110 99.07 99.07 3.71e-71 PDB 1B2Z "Deletion Of A Buried Salt Bridge In Barnase" 100.00 110 98.15 99.07 1.32e-70 PDB 1B3S "Structural Response To Mutation At A Protein-Protein Interface" 100.00 110 100.00 100.00 5.10e-72 PDB 1BAN "The Contribution Of Buried Hydrogen Bonds To Protein Stability: The Crystal Structures Of Two Barnase Mutants" 100.00 110 98.15 99.07 8.42e-71 PDB 1BAO "The Contribution Of Buried Hydrogen Bonds To Protein Stability: The Crystal Structures Of Two Barnase Mutants" 100.00 110 98.15 99.07 9.59e-71 PDB 1BGS "Recognition Between A Bacterial Ribonuclease, Barnase, And Its Natural Inhibitor, Barstar" 100.00 110 99.07 99.07 3.71e-71 PDB 1BNE "Barnase A43cS80C DISULFIDE MUTANT" 100.00 110 97.22 97.22 3.15e-70 PDB 1BNF "Barnase T70cS92C DISULFIDE MUTANT" 100.00 110 97.22 97.22 3.67e-70 PDB 1BNG "Barnase S85cH102C DISULFIDE MUTANT" 100.00 110 98.15 98.15 4.10e-71 PDB 1BNI "Barnase Wildtype Structure At Ph 6.0" 100.00 110 99.07 99.07 3.71e-71 PDB 1BNJ "Barnase Wildtype Structure At Ph 9.0" 100.00 110 99.07 99.07 3.71e-71 PDB 1BNR Barnase 100.00 110 99.07 99.07 3.71e-71 PDB 1BNS "Structural Studies Of Barnase Mutants" 100.00 110 98.15 98.15 1.50e-70 PDB 1BRG "Crystallographic Analysis Of Phe->leu Substitution In The Hydrophobic Core Of Barnase" 100.00 108 98.15 98.15 3.06e-70 PDB 1BRH "Barnase Mutant With Leu 14 Replaced By Ala" 100.00 110 98.15 98.15 2.65e-70 PDB 1BRI "Barnase Mutant With Ile 76 Replaced By Ala" 100.00 110 98.15 98.15 2.17e-70 PDB 1BRJ "Barnase Mutant With Ile 88 Replaced By Ala" 100.00 110 98.15 98.15 2.17e-70 PDB 1BRK "Barnase Mutant With Ile 96 Replaced By Ala" 100.00 110 98.15 98.15 2.17e-70 PDB 1BRN "Subsite Binding In An Rnase: Structure Of A Barnase- Tetranucleotide Complex At 1.76 Angstroms Resolution" 100.00 110 99.07 99.07 3.71e-71 PDB 1BRS "Protein-Protein Recognition: Crystal Structural Analysis Of A Barnase-Barstar Complex At 2.0-A Resolution" 100.00 110 99.07 99.07 3.71e-71 PDB 1BSA "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" 100.00 110 98.15 99.07 4.77e-71 PDB 1BSB "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" 100.00 110 98.15 99.07 4.77e-71 PDB 1BSC "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" 100.00 110 98.15 99.07 4.77e-71 PDB 1BSD "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" 100.00 110 98.15 99.07 4.77e-71 PDB 1BSE "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" 100.00 110 98.15 99.07 9.70e-71 PDB 1FW7 "Nmr Structure Of 15n-Labeled Barnase" 100.00 110 99.07 99.07 4.05e-71 PDB 1RNB "Crystal Structure Of A Barnase-D(GpC) Complex At 1.9 Angstroms Resolution" 100.00 110 97.22 99.07 9.28e-70 PDB 1X1U "Water-Mediate Interaction At Aprotein-Protein Interface" 100.00 110 99.07 99.07 3.71e-71 PDB 1X1W "Water-Mediate Interaction At Aprotein-Protein Interface" 100.00 110 99.07 99.07 3.71e-71 PDB 1X1X "Water-Mediate Interaction At Aprotein-Protein Interface" 100.00 110 99.07 99.07 3.71e-71 PDB 1X1Y "Water-Mediate Interaction At Aprotein-Protein Interface" 100.00 110 99.07 99.07 3.79e-71 PDB 1YVS "Trimeric Domain Swapped Barnase" 100.00 110 99.07 99.07 3.71e-71 PDB 2C4B "Inhibitor Cystine Knot Protein Mcoeeti Fused To The Catalytically Inactive Barnase Mutant H102a" 100.00 143 100.00 100.00 3.13e-72 PDB 2F4Y "Barnase Cross-Linked With Glutaraldehyde" 100.00 108 99.07 99.07 4.84e-71 PDB 2F56 "Barnase Cross-Linked With Glutaraldehyde Soaked In 6m Urea" 100.00 108 99.07 99.07 4.84e-71 PDB 2F5M "Cross-Linked Barnase Soaked In Bromo-Ethanol" 100.00 108 99.07 99.07 4.84e-71 PDB 2F5W "Cross-Linked Barnase Soaked In 3 M Thiourea" 100.00 108 99.07 99.07 4.84e-71 PDB 2KF3 "Barnase, Low Pressure Reference Nmr Structure" 100.00 110 100.00 100.00 5.10e-72 PDB 2KF4 "Barnase High Pressure Structure" 100.00 110 100.00 100.00 5.10e-72 PDB 2KF5 "Barnase Bound To D(Cgac), Low Pressure" 100.00 110 100.00 100.00 5.10e-72 PDB 2KF6 "Barnase Bound To D(Cgac) High Pressure" 100.00 110 100.00 100.00 5.10e-72 PDB 2ZA4 "Crystal Structural Analysis Of Barnase-barstar Complex" 100.00 110 98.15 98.15 2.15e-70 PDB 3KCH "Baranase Crosslinked By Glutaraldehyde" 100.00 110 99.07 99.07 3.71e-71 EMBL CAA31365 "barnase [Bacillus amyloliquefaciens]" 100.00 110 99.07 99.07 3.71e-71 EMBL CBI44445 "putative ribonuclease RBAM_031940 [Bacillus amyloliquefaciens DSM 7]" 100.00 157 99.07 99.07 3.54e-72 EMBL CCF06756 "Ribonuclease Barnase [Bacillus methylotrophicus CAU B946]" 100.00 157 97.22 98.15 2.43e-70 EMBL CDG27389 "Ribonuclease [Bacillus methylotrophicus UCMB5113]" 100.00 149 97.22 98.15 8.38e-71 EMBL COC83865 "Ribonuclease precursor [Streptococcus pneumoniae]" 100.00 157 97.22 98.15 2.43e-70 GB AAA86441 "barnase (RNase) precursor [Bacillus amyloliquefaciens]" 100.00 149 99.07 99.07 4.98e-72 GB AAC53661 "barnase [synthetic construct]" 100.00 111 99.07 99.07 3.22e-71 GB AAP41137 "barnase ribonuclease precursor [Cloning vector pHRBar-6]" 100.00 131 99.07 99.07 1.42e-71 GB AAS44581 "barnase [Gene trapping vector pEU334AN]" 100.00 111 98.15 98.15 6.12e-70 GB AAS44589 "barnase [Gene trapping vector pEU334bn]" 100.00 111 98.15 98.15 6.12e-70 PRF 1204204A barnase 100.00 157 99.07 99.07 3.04e-72 PRF 721946A RNase 100.00 110 97.22 99.07 9.28e-70 REF WP_003151497 "MULTISPECIES: ribonuclease [Bacillus]" 100.00 157 97.22 98.15 2.43e-70 REF WP_013353722 "MULTISPECIES: ribonuclease [Bacillus subtilis group]" 100.00 157 99.07 99.07 3.54e-72 REF WP_015387655 "MULTISPECIES: ribonuclease [Bacillus]" 100.00 157 97.22 98.15 7.73e-71 REF WP_045512245 "ribonuclease [Bacillus amyloliquefaciens]" 100.00 157 98.15 98.15 1.74e-71 SP P00648 "RecName: Full=Ribonuclease; AltName: Full=Barnase; AltName: Full=RNase Ba; Flags: Precursor" 100.00 157 99.07 99.07 3.04e-72 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $barnase 'Bacillus amyloliquefaciens' 1390 Bacteria . Bacillus amyloliquefaciens 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 $barnase 'recombinant technology' . Escherichia coli . pQE-60 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $barnase 1.1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 30 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version . loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _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_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 . pH pressure 30 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 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' 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 barnase _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 3 1 VAL HB H 2.145 0.002 1 2 4 2 ILE H H 8.008 0.002 1 3 4 2 ILE HA H 3.895 0.002 1 4 4 2 ILE HB H 1.467 0.002 1 5 4 2 ILE HD1 H 0.880 0.002 1 6 4 2 ILE HG2 H 0.670 0.002 1 7 5 3 ASN H H 8.739 0.002 1 8 5 3 ASN HA H 4.918 0.002 1 9 6 4 THR H H 8.071 0.002 1 10 6 4 THR HG2 H 1.120 0.002 1 11 7 5 PHE H H 8.095 0.002 1 12 7 5 PHE HA H 4.987 0.002 1 13 8 6 ASP H H 7.664 0.002 1 14 9 7 GLY H H 7.473 0.002 1 15 10 8 VAL H H 8.015 0.002 1 16 10 8 VAL HA H 3.819 0.002 1 17 10 8 VAL HB H 2.405 0.002 1 18 10 8 VAL HG1 H 0.422 0.002 2 19 10 8 VAL HG2 H 0.537 0.002 2 20 11 9 ALA H H 8.126 0.002 1 21 11 9 ALA HA H 3.752 0.002 1 22 11 9 ALA HB H 1.360 0.002 1 23 12 10 ASP H H 9.123 0.002 1 24 13 11 TYR H H 8.210 0.002 1 25 13 11 TYR HA H 4.947 0.002 1 26 14 12 LEU H H 8.395 0.002 1 27 14 12 LEU HD1 H 0.229 0.002 2 28 14 12 LEU HD2 H 0.439 0.002 2 29 14 12 LEU HD2 H 0.439 0.002 1 30 14 12 LEU HG H 1.218 0.002 1 31 15 13 GLN H H 9.483 0.002 1 32 15 13 GLN HA H 3.898 0.002 1 33 15 13 GLN HB2 H 1.827 0.002 2 34 15 13 GLN HB3 H 1.953 0.002 2 35 15 13 GLN HG2 H 1.886 0.002 2 36 15 13 GLN HG3 H 0.943 0.002 2 37 16 14 THR H H 7.579 0.002 1 38 16 14 THR HA H 4.242 0.002 1 39 16 14 THR HG2 H 0.670 0.002 1 40 17 15 TYR H H 8.407 0.002 1 41 17 15 TYR HA H 5.162 0.002 1 42 18 16 HIS H H 8.144 0.002 1 43 18 16 HIS HA H 4.866 0.002 1 44 18 16 HIS HB2 H 3.381 0.002 2 45 18 16 HIS HB3 H 3.031 0.002 2 46 19 17 LYS H H 7.893 0.002 1 47 19 17 LYS HD2 H 1.710 0.002 2 48 19 17 LYS HD3 H 1.707 0.002 2 49 19 17 LYS HE2 H 2.382 0.002 2 50 19 17 LYS HE3 H 2.618 0.002 2 51 20 18 LEU H H 8.299 0.002 1 52 20 18 LEU HA H 4.171 0.002 1 53 20 18 LEU HD1 H 1.031 0.002 2 54 20 18 LEU HD2 H 0.466 0.002 2 55 20 18 LEU HG H 1.111 0.002 1 56 21 19 PRO HA H 2.500 0.002 1 57 21 19 PRO HB2 H 1.505 0.002 2 58 21 19 PRO HB3 H 2.094 0.002 2 59 22 20 ASP H H 7.602 0.002 1 60 23 21 ASN H H 8.094 0.002 1 61 24 22 TYR H H 8.527 0.002 1 62 24 22 TYR HA H 5.310 0.002 1 63 25 23 ILE H H 9.006 0.002 1 64 25 23 ILE HB H 1.702 0.002 1 65 25 23 ILE HD1 H 0.530 0.002 1 66 25 23 ILE HG2 H 0.420 0.002 1 67 26 24 THR H H 8.626 0.002 1 68 26 24 THR HA H 3.953 0.002 1 69 26 24 THR HG2 H 1.200 0.002 1 70 27 25 LYS H H 8.800 0.002 1 71 27 25 LYS HA H 3.714 0.002 1 72 27 25 LYS HD2 H 1.687 0.002 1 73 27 25 LYS HD3 H 1.687 0.002 1 74 27 25 LYS HE2 H 2.817 0.002 2 75 27 25 LYS HE3 H 2.884 0.002 2 76 28 26 SER HA H 3.970 0.002 1 77 28 26 SER HB2 H 3.906 0.002 2 78 28 26 SER HB3 H 3.766 0.002 2 79 29 27 GLU H H 7.874 0.002 1 80 29 27 GLU HA H 3.931 0.002 1 81 29 27 GLU HB2 H 1.931 0.002 1 82 29 27 GLU HB3 H 1.931 0.002 1 83 30 28 ALA H H 7.919 0.002 1 84 30 28 ALA HA H 3.495 0.002 1 85 30 28 ALA HB H 0.660 0.002 1 86 31 29 GLN H H 8.817 0.002 1 87 31 29 GLN HB2 H 2.147 0.002 2 88 31 29 GLN HB3 H 2.644 0.002 2 89 31 29 GLN HG2 H 2.460 0.002 2 90 31 29 GLN HG3 H 2.572 0.002 2 91 32 30 ALA H H 8.595 0.002 1 92 32 30 ALA HA H 4.109 0.002 1 93 32 30 ALA HB H 1.560 0.002 1 94 33 31 LEU H H 8.370 0.002 1 95 33 31 LEU HD1 H 0.877 0.002 2 96 33 31 LEU HD2 H 0.627 0.002 2 97 34 32 GLY H H 7.659 0.002 1 98 35 33 TRP H H 8.662 0.002 1 99 35 33 TRP HE1 H 11.580 0.002 1 100 36 34 VAL H H 8.227 0.002 1 101 36 34 VAL HA H 4.325 0.002 1 102 36 34 VAL HB H 2.018 0.002 1 103 37 35 ALA H H 8.262 0.002 1 104 37 35 ALA HA H 3.743 0.002 1 105 37 35 ALA HB H 1.440 0.002 1 106 38 36 SER HA H 4.092 0.002 1 107 38 36 SER HB2 H 3.853 0.002 2 108 38 36 SER HB3 H 3.934 0.002 2 109 39 37 LYS H H 7.294 0.002 1 110 39 37 LYS HB2 H 1.718 0.002 2 111 39 37 LYS HB3 H 1.708 0.002 2 112 40 38 GLY H H 9.021 0.002 1 113 41 39 ASN H H 7.597 0.002 1 114 42 40 LEU H H 9.240 0.002 1 115 42 40 LEU HD1 H 0.504 0.002 2 116 42 40 LEU HD2 H -0.084 0.002 2 117 43 41 ALA H H 8.780 0.002 1 118 43 41 ALA HA H 4.254 0.002 1 119 43 41 ALA HB H 1.820 0.002 1 120 44 42 ASP H H 8.050 0.002 1 121 44 42 ASP HA H 4.628 0.002 1 122 45 43 VAL H H 7.893 0.002 1 123 45 43 VAL HA H 3.917 0.002 1 124 45 43 VAL HB H 2.069 0.002 1 125 45 43 VAL HG1 H 0.887 0.002 2 126 45 43 VAL HG2 H 0.699 0.002 2 127 46 44 ALA H H 7.406 0.002 1 128 46 44 ALA HB H 1.010 0.002 1 129 47 45 PRO HB2 H 2.356 0.002 2 130 47 45 PRO HB3 H 2.198 0.002 2 131 47 45 PRO HD2 H 3.341 0.002 2 132 47 45 PRO HD3 H 3.605 0.002 2 133 47 45 PRO HG2 H 2.438 0.002 2 134 47 45 PRO HG3 H 2.095 0.002 2 135 48 46 GLY H H 8.843 0.002 1 136 49 47 LYS H H 8.330 0.002 1 137 49 47 LYS HA H 4.404 0.002 1 138 49 47 LYS HD2 H 1.979 0.002 2 139 49 47 LYS HD3 H 1.347 0.002 2 140 49 47 LYS HE2 H 2.915 0.002 2 141 49 47 LYS HE3 H 2.968 0.002 2 142 49 47 LYS HG2 H 0.772 0.002 2 143 49 47 LYS HG3 H -0.004 0.002 2 144 50 48 SER H H 8.552 0.002 1 145 50 48 SER HA H 4.056 0.002 1 146 51 49 ILE HB H 1.643 0.002 1 147 51 49 ILE HD1 H 0.050 0.002 1 148 51 49 ILE HG2 H 0.620 0.002 1 149 53 51 GLY H H 9.363 0.002 1 150 54 52 ASP H H 8.217 0.002 1 151 55 53 ILE H H 8.498 0.002 1 152 55 53 ILE HA H 5.041 0.002 1 153 55 53 ILE HB H 1.989 0.002 1 154 55 53 ILE HD1 H 0.800 0.002 1 155 55 53 ILE HG12 H 1.187 0.002 2 156 55 53 ILE HG13 H 1.212 0.002 2 157 55 53 ILE HG2 H 1.000 0.002 1 158 56 54 PHE H H 8.673 0.002 1 159 57 55 SER HA H 4.269 0.002 1 160 58 56 ASN HA H 4.612 0.002 1 161 59 57 ARG HA H 4.166 0.002 1 162 59 57 ARG HB2 H 1.800 0.002 2 163 59 57 ARG HB3 H 1.523 0.002 2 164 59 57 ARG HD2 H 3.200 0.002 2 165 59 57 ARG HD3 H 3.149 0.002 2 166 60 58 GLU H H 7.358 0.002 1 167 60 58 GLU HA H 4.253 0.002 1 168 61 59 GLY H H 8.388 0.002 1 169 62 60 LYS H H 7.981 0.002 1 170 63 61 LEU H H 7.342 0.002 1 171 63 61 LEU HA H 3.615 0.002 1 172 63 61 LEU HD1 H -0.178 0.002 2 173 63 61 LEU HD2 H -1.604 0.002 2 174 63 61 LEU HG H -0.123 0.002 1 175 64 62 PRO HB2 H 2.215 0.002 2 176 64 62 PRO HB3 H 2.331 0.002 2 177 64 62 PRO HD2 H 3.583 0.002 2 178 64 62 PRO HD3 H 3.260 0.002 2 179 64 62 PRO HG2 H 2.159 0.002 2 180 64 62 PRO HG3 H 2.376 0.002 2 181 65 63 GLY H H 8.536 0.002 1 182 66 64 LYS H H 8.512 0.002 1 183 66 64 LYS HA H 4.096 0.002 1 184 66 64 LYS HB2 H 1.331 0.002 2 185 66 64 LYS HB3 H 1.912 0.002 2 186 66 64 LYS HG2 H 1.268 0.002 2 187 66 64 LYS HG3 H 0.587 0.002 2 188 69 67 ARG H H 8.477 0.002 1 189 70 68 THR H H 8.309 0.002 1 190 70 68 THR HA H 4.599 0.002 1 191 70 68 THR HG2 H 1.170 0.002 1 192 71 69 TRP H H 8.375 0.002 1 193 71 69 TRP HE1 H 10.338 0.002 1 194 72 70 ARG H H 8.680 0.002 1 195 73 71 GLU H H 8.268 0.002 1 196 73 71 GLU HA H 5.194 0.002 1 197 74 72 ALA H H 9.027 0.002 1 198 74 72 ALA HA H 4.991 0.002 1 199 74 72 ALA HB H 1.280 0.002 1 200 75 73 ASP H H 9.777 0.002 1 201 76 74 ILE H H 8.616 0.002 1 202 76 74 ILE HA H 4.494 0.002 1 203 76 74 ILE HB H 1.605 0.002 1 204 76 74 ILE HD1 H 0.650 0.002 1 205 76 74 ILE HG2 H 1.250 0.002 1 206 77 75 ASN H H 9.832 0.002 1 207 77 75 ASN HA H 4.446 0.002 1 208 78 76 TYR HA H 5.485 0.002 1 209 79 77 THR H H 6.703 0.002 1 210 79 77 THR HA H 3.983 0.002 1 211 79 77 THR HG2 H 0.710 0.002 1 212 80 78 SER H H 8.074 0.002 1 213 80 78 SER HA H 4.718 0.002 1 214 80 78 SER HB2 H 3.596 0.002 2 215 80 78 SER HB3 H 3.998 0.002 2 216 81 79 GLY H H 9.044 0.002 1 217 83 81 ARG H H 6.499 0.002 1 218 83 81 ARG HA H 4.165 0.002 1 219 84 82 ASN HA H 4.707 0.002 1 220 85 83 SER H H 8.612 0.002 1 221 85 83 SER HB2 H 3.646 0.002 2 222 85 83 SER HB3 H 3.620 0.002 2 223 86 84 ASP H H 7.613 0.002 1 224 86 84 ASP HA H 4.892 0.002 1 225 87 85 ARG H H 8.109 0.002 1 226 88 86 ILE H H 9.018 0.002 1 227 88 86 ILE HA H 5.263 0.002 1 228 88 86 ILE HB H 1.855 0.002 1 229 88 86 ILE HD1 H 0.750 0.002 1 230 88 86 ILE HG2 H 1.000 0.002 1 231 89 87 LEU H H 9.765 0.002 1 232 89 87 LEU HA H 5.413 0.002 1 233 89 87 LEU HD1 H 0.325 0.002 2 234 89 87 LEU HD2 H 0.863 0.002 2 235 89 87 LEU HG H 0.722 0.002 1 236 90 88 TYR H H 8.577 0.002 1 237 90 88 TYR HA H 6.329 0.002 1 238 91 89 SER H H 8.786 0.002 1 239 92 90 SER H H 8.905 0.002 1 240 92 90 SER HA H 4.218 0.002 1 241 93 91 ASP H H 7.312 0.002 1 242 94 92 TRP H H 7.102 0.002 1 243 94 92 TRP HA H 4.755 0.002 1 244 94 92 TRP HE1 H 9.875 0.002 1 245 95 93 LEU H H 7.544 0.002 1 246 95 93 LEU HD1 H 0.919 0.002 2 247 95 93 LEU HD2 H 0.992 0.002 2 248 96 94 ILE H H 8.590 0.002 1 249 96 94 ILE HA H 5.206 0.002 1 250 96 94 ILE HB H 2.016 0.002 1 251 96 94 ILE HD1 H 0.470 0.002 1 252 96 94 ILE HG2 H 0.830 0.002 1 253 97 95 TYR H H 10.055 0.002 1 254 97 95 TYR HA H 5.684 0.002 1 255 98 96 LYS H H 9.464 0.002 1 256 98 96 LYS HA H 5.453 0.002 1 257 98 96 LYS HB2 H 1.823 0.002 2 258 98 96 LYS HB3 H 1.730 0.002 2 259 98 96 LYS HE2 H 2.340 0.002 2 260 98 96 LYS HE3 H 2.873 0.002 2 261 99 97 THR H H 9.000 0.002 1 262 99 97 THR HG2 H 0.720 0.002 1 263 100 98 THR H H 8.206 0.002 1 264 100 98 THR HA H 4.332 0.002 1 265 100 98 THR HG2 H 0.820 0.002 1 266 102 100 ALA H H 7.775 0.002 1 267 103 101 TYR H H 7.547 0.002 1 268 103 101 TYR HA H 4.586 0.002 1 269 104 102 GLN H H 7.299 0.002 1 270 104 102 GLN HA H 3.943 0.002 1 271 104 102 GLN HB2 H 1.727 0.002 2 272 104 102 GLN HB3 H 1.922 0.002 2 273 104 102 GLN HG2 H 2.588 0.002 2 274 104 102 GLN HG3 H 2.520 0.002 2 275 105 103 THR H H 7.811 0.002 1 276 105 103 THR HG2 H 1.020 0.002 1 277 106 104 PHE H H 8.443 0.002 1 278 106 104 PHE HA H 5.205 0.002 1 279 107 105 THR H H 9.355 0.002 1 280 107 105 THR HB H 4.237 0.002 1 281 107 105 THR HG2 H 1.050 0.002 1 282 108 106 LYS H H 8.428 0.002 1 283 108 106 LYS HA H 4.431 0.002 1 284 108 106 LYS HE2 H 2.867 0.002 2 285 108 106 LYS HE3 H 3.004 0.002 2 286 109 107 ILE HD1 H 0.790 0.002 1 287 109 107 ILE HG2 H 0.590 0.002 1 288 110 108 ARG H H 8.532 0.002 1 289 110 108 ARG HA H 4.351 0.002 1 290 110 108 ARG HB2 H 1.902 0.002 2 291 110 108 ARG HB3 H 1.821 0.002 2 stop_ save_