data_16170 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Barnase high pressure structure ; _BMRB_accession_number 16170 _BMRB_flat_file_name bmr16170.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 'For comparison to low pressure structure (pdb 2kf3)' 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" 287 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 16169 'Barnase low pressure reference' 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 16169 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 2000 . 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 2.131 0.002 1 2 4 2 ILE H H 8.017 0.002 1 3 4 2 ILE HA H 3.916 0.002 1 4 4 2 ILE HB H 1.453 0.002 1 5 4 2 ILE HD1 H 0.890 0.002 1 6 4 2 ILE HG2 H 0.670 0.002 1 7 5 3 ASN H H 8.819 0.002 1 8 5 3 ASN HA H 4.945 0.002 1 9 6 4 THR H H 8.077 0.002 1 10 6 4 THR HG2 H 1.140 0.002 1 11 7 5 PHE H H 8.141 0.002 1 12 7 5 PHE HA H 4.957 0.002 1 13 8 6 ASP H H 7.801 0.002 1 14 9 7 GLY H H 7.489 0.002 1 15 10 8 VAL H H 8.108 0.002 1 16 10 8 VAL HA H 3.803 0.002 1 17 10 8 VAL HB H 2.400 0.002 1 18 10 8 VAL HG1 H 0.416 0.002 2 19 10 8 VAL HG2 H 0.554 0.002 2 20 11 9 ALA H H 8.136 0.002 1 21 11 9 ALA HA H 3.750 0.002 1 22 11 9 ALA HB H 1.380 0.002 1 23 12 10 ASP H H 9.081 0.002 1 24 13 11 TYR H H 8.182 0.002 1 25 13 11 TYR HA H 4.976 0.002 1 26 14 12 LEU H H 8.434 0.002 1 27 14 12 LEU HD1 H 0.257 0.002 2 28 14 12 LEU HD2 H 0.367 0.002 2 29 14 12 LEU HG H 1.211 0.002 1 30 15 13 GLN H H 9.502 0.002 1 31 15 13 GLN HA H 3.950 0.002 1 32 15 13 GLN HB2 H 1.859 0.002 2 33 15 13 GLN HB3 H 1.961 0.002 2 34 15 13 GLN HG2 H 1.935 0.002 2 35 15 13 GLN HG3 H 0.992 0.002 2 36 16 14 THR H H 7.709 0.002 1 37 16 14 THR HA H 4.232 0.002 1 38 16 14 THR HG2 H 0.640 0.002 1 39 17 15 TYR H H 8.474 0.002 1 40 17 15 TYR HA H 5.212 0.002 1 41 18 16 HIS H H 8.089 0.002 1 42 18 16 HIS HA H 4.648 0.002 1 43 18 16 HIS HB2 H 3.323 0.002 2 44 18 16 HIS HB3 H 2.995 0.002 2 45 19 17 LYS H H 7.836 0.002 1 46 19 17 LYS HD2 H 1.702 0.002 2 47 19 17 LYS HD3 H 1.699 0.002 2 48 19 17 LYS HE2 H 2.366 0.002 2 49 19 17 LYS HE3 H 2.602 0.002 2 50 20 18 LEU H H 8.423 0.002 1 51 20 18 LEU HA H 4.127 0.002 1 52 20 18 LEU HD1 H 1.029 0.002 2 53 20 18 LEU HD2 H 0.425 0.002 2 54 20 18 LEU HG H 1.131 0.002 1 55 21 19 PRO HA H 2.511 0.002 1 56 21 19 PRO HB2 H 1.518 0.002 2 57 21 19 PRO HB3 H 2.043 0.002 2 58 22 20 ASP H H 7.747 0.002 1 59 23 21 ASN H H 7.899 0.002 1 60 24 22 TYR H H 8.495 0.002 1 61 24 22 TYR HA H 5.286 0.002 1 62 25 23 ILE H H 8.978 0.002 1 63 25 23 ILE HB H 1.649 0.002 1 64 25 23 ILE HD1 H 0.540 0.002 1 65 25 23 ILE HG2 H 0.380 0.002 1 66 26 24 THR H H 8.639 0.002 1 67 26 24 THR HA H 3.907 0.002 1 68 26 24 THR HG2 H 1.200 0.002 1 69 27 25 LYS H H 8.638 0.002 1 70 27 25 LYS HA H 3.717 0.002 1 71 27 25 LYS HD2 H 1.680 0.002 1 72 27 25 LYS HD3 H 1.680 0.002 1 73 27 25 LYS HE2 H 2.847 0.002 2 74 27 25 LYS HE3 H 2.914 0.002 2 75 28 26 SER HA H 3.980 0.002 1 76 28 26 SER HB2 H 3.786 0.002 2 77 28 26 SER HB3 H 3.646 0.002 2 78 29 27 GLU H H 7.974 0.002 1 79 29 27 GLU HA H 3.937 0.002 1 80 29 27 GLU HB2 H 1.933 0.002 1 81 29 27 GLU HB3 H 1.933 0.002 1 82 30 28 ALA H H 8.023 0.002 1 83 30 28 ALA HA H 3.486 0.002 1 84 30 28 ALA HB H 0.640 0.002 1 85 31 29 GLN H H 8.907 0.002 1 86 31 29 GLN HB2 H 2.146 0.002 2 87 31 29 GLN HB3 H 2.667 0.002 2 88 31 29 GLN HG2 H 2.470 0.002 2 89 31 29 GLN HG3 H 2.547 0.002 2 90 32 30 ALA H H 8.640 0.002 1 91 32 30 ALA HA H 4.131 0.002 1 92 32 30 ALA HB H 1.560 0.002 1 93 33 31 LEU H H 8.341 0.002 1 94 33 31 LEU HD1 H 0.888 0.002 2 95 33 31 LEU HD2 H 0.634 0.002 2 96 34 32 GLY H H 7.667 0.002 1 97 35 33 TRP H H 8.778 0.002 1 98 36 34 VAL H H 8.322 0.002 1 99 36 34 VAL HA H 4.293 0.002 1 100 36 34 VAL HB H 1.988 0.002 1 101 37 35 ALA H H 8.303 0.002 1 102 37 35 ALA HA H 3.753 0.002 1 103 37 35 ALA HB H 1.450 0.002 1 104 38 36 SER HA H 4.075 0.002 1 105 38 36 SER HB2 H 3.853 0.002 2 106 38 36 SER HB3 H 3.924 0.002 2 107 39 37 LYS H H 7.277 0.002 1 108 39 37 LYS HB2 H 1.722 0.002 2 109 39 37 LYS HB3 H 1.720 0.002 2 110 40 38 GLY H H 9.011 0.002 1 111 41 39 ASN H H 7.584 0.002 1 112 42 40 LEU H H 9.314 0.002 1 113 42 40 LEU HD1 H 0.505 0.002 2 114 42 40 LEU HD2 H -0.092 0.002 2 115 43 41 ALA H H 8.793 0.002 1 116 43 41 ALA HA H 4.248 0.002 1 117 43 41 ALA HB H 1.820 0.002 1 118 44 42 ASP H H 7.982 0.002 1 119 44 42 ASP HA H 4.618 0.002 1 120 45 43 VAL H H 7.881 0.002 1 121 45 43 VAL HA H 3.912 0.002 1 122 45 43 VAL HB H 2.074 0.002 1 123 45 43 VAL HG1 H 0.885 0.002 2 124 45 43 VAL HG2 H 0.690 0.002 2 125 46 44 ALA H H 7.478 0.002 1 126 46 44 ALA HB H 1.010 0.002 1 127 47 45 PRO HB2 H 2.373 0.002 2 128 47 45 PRO HB3 H 2.203 0.002 2 129 47 45 PRO HD2 H 3.349 0.002 2 130 47 45 PRO HD3 H 3.595 0.002 2 131 47 45 PRO HG2 H 2.435 0.002 2 132 47 45 PRO HG3 H 2.093 0.002 2 133 48 46 GLY H H 8.954 0.002 1 134 49 47 LYS H H 8.346 0.002 1 135 49 47 LYS HA H 4.408 0.002 1 136 49 47 LYS HD2 H 1.912 0.002 2 137 49 47 LYS HD3 H 1.319 0.002 2 138 49 47 LYS HE2 H 2.921 0.002 2 139 49 47 LYS HE3 H 2.975 0.002 2 140 49 47 LYS HG2 H 0.786 0.002 2 141 49 47 LYS HG3 H -0.005 0.002 2 142 50 48 SER H H 8.509 0.002 1 143 50 48 SER HA H 4.056 0.002 1 144 51 49 ILE HB H 1.652 0.002 1 145 51 49 ILE HD1 H -0.020 0.002 1 146 51 49 ILE HG2 H 0.610 0.002 1 147 53 51 GLY H H 9.385 0.002 1 148 54 52 ASP H H 8.222 0.002 1 149 55 53 ILE H H 8.603 0.002 1 150 55 53 ILE HA H 5.029 0.002 1 151 55 53 ILE HB H 2.018 0.002 1 152 55 53 ILE HD1 H 0.780 0.002 1 153 55 53 ILE HG12 H 1.155 0.002 2 154 55 53 ILE HG13 H 1.261 0.002 2 155 55 53 ILE HG2 H 0.970 0.002 1 156 56 54 PHE H H 8.687 0.002 1 157 57 55 SER HA H 4.300 0.002 1 158 58 56 ASN HA H 4.613 0.002 1 159 59 57 ARG HA H 4.215 0.002 1 160 59 57 ARG HB2 H 1.802 0.002 2 161 59 57 ARG HB3 H 1.525 0.002 2 162 59 57 ARG HD2 H 3.203 0.002 2 163 59 57 ARG HD3 H 3.153 0.002 2 164 60 58 GLU H H 7.385 0.002 1 165 60 58 GLU HA H 4.282 0.002 1 166 61 59 GLY H H 8.406 0.002 1 167 62 60 LYS H H 7.991 0.002 1 168 63 61 LEU H H 7.358 0.002 1 169 63 61 LEU HA H 3.519 0.002 1 170 63 61 LEU HD1 H -0.170 0.002 2 171 63 61 LEU HD2 H -1.596 0.002 2 172 63 61 LEU HG H -0.165 0.002 1 173 64 62 PRO HB2 H 2.176 0.002 2 174 64 62 PRO HB3 H 2.336 0.002 2 175 64 62 PRO HD2 H 3.462 0.002 2 176 64 62 PRO HD3 H 3.223 0.002 2 177 64 62 PRO HG2 H 2.158 0.002 2 178 64 62 PRO HG3 H 2.372 0.002 2 179 65 63 GLY H H 8.552 0.002 1 180 66 64 LYS H H 8.528 0.002 1 181 66 64 LYS HA H 4.105 0.002 1 182 66 64 LYS HB2 H 1.306 0.002 2 183 66 64 LYS HB3 H 1.905 0.002 2 184 66 64 LYS HG2 H 1.267 0.002 2 185 66 64 LYS HG3 H 0.586 0.002 2 186 69 67 ARG H H 8.429 0.002 1 187 70 68 THR H H 8.309 0.002 1 188 70 68 THR HA H 4.517 0.002 1 189 70 68 THR HG2 H 1.180 0.002 1 190 71 69 TRP H H 8.402 0.002 1 191 72 70 ARG H H 8.658 0.002 1 192 73 71 GLU H H 8.205 0.002 1 193 73 71 GLU HA H 5.212 0.002 1 194 74 72 ALA H H 9.045 0.002 1 195 74 72 ALA HA H 4.980 0.002 1 196 74 72 ALA HB H 1.260 0.002 1 197 75 73 ASP H H 9.904 0.002 1 198 76 74 ILE H H 8.738 0.002 1 199 76 74 ILE HA H 4.482 0.002 1 200 76 74 ILE HB H 1.560 0.002 1 201 76 74 ILE HD1 H 0.620 0.002 1 202 76 74 ILE HG2 H 1.210 0.002 1 203 77 75 ASN H H 9.844 0.002 1 204 77 75 ASN HA H 4.454 0.002 1 205 78 76 TYR HA H 5.496 0.002 1 206 79 77 THR H H 6.869 0.002 1 207 79 77 THR HA H 3.979 0.002 1 208 79 77 THR HG2 H 0.710 0.002 1 209 80 78 SER H H 8.027 0.002 1 210 80 78 SER HA H 4.740 0.002 1 211 80 78 SER HB2 H 3.602 0.002 2 212 80 78 SER HB3 H 4.004 0.002 2 213 81 79 GLY H H 9.090 0.002 1 214 83 81 ARG H H 6.572 0.002 1 215 83 81 ARG HA H 4.153 0.002 1 216 84 82 ASN HA H 4.734 0.002 1 217 85 83 SER H H 8.698 0.002 1 218 85 83 SER HB2 H 3.640 0.002 2 219 85 83 SER HB3 H 3.614 0.002 2 220 86 84 ASP H H 7.654 0.002 1 221 86 84 ASP HA H 4.886 0.002 1 222 87 85 ARG H H 8.176 0.002 1 223 88 86 ILE H H 9.110 0.002 1 224 88 86 ILE HA H 5.251 0.002 1 225 88 86 ILE HB H 1.840 0.002 1 226 88 86 ILE HD1 H 0.760 0.002 1 227 88 86 ILE HG2 H 0.990 0.002 1 228 89 87 LEU H H 9.759 0.002 1 229 89 87 LEU HA H 5.392 0.002 1 230 89 87 LEU HD1 H 0.287 0.002 2 231 89 87 LEU HD2 H 0.940 0.002 2 232 89 87 LEU HG H 0.695 0.002 1 233 90 88 TYR H H 8.579 0.002 1 234 90 88 TYR HA H 6.322 0.002 1 235 91 89 SER H H 8.775 0.002 1 236 92 90 SER H H 8.966 0.002 1 237 92 90 SER HA H 4.243 0.002 1 238 93 91 ASP H H 7.260 0.002 1 239 94 92 TRP H H 7.050 0.002 1 240 94 92 TRP HA H 4.709 0.002 1 241 95 93 LEU H H 7.534 0.002 1 242 95 93 LEU HD1 H 0.931 0.002 2 243 95 93 LEU HD2 H 0.976 0.002 2 244 96 94 ILE H H 8.651 0.002 1 245 96 94 ILE HA H 5.208 0.002 1 246 96 94 ILE HB H 2.045 0.002 1 247 96 94 ILE HD1 H 0.500 0.002 1 248 96 94 ILE HG2 H 0.850 0.002 1 249 97 95 TYR H H 10.209 0.002 1 250 97 95 TYR HA H 5.652 0.002 1 251 98 96 LYS H H 9.452 0.002 1 252 98 96 LYS HA H 5.430 0.002 1 253 98 96 LYS HB2 H 1.770 0.002 2 254 98 96 LYS HB3 H 1.716 0.002 2 255 98 96 LYS HE2 H 2.240 0.002 2 256 98 96 LYS HE3 H 2.840 0.002 2 257 99 97 THR H H 9.057 0.002 1 258 99 97 THR HG2 H 0.720 0.002 1 259 100 98 THR H H 8.337 0.002 1 260 100 98 THR HA H 4.323 0.002 1 261 100 98 THR HG2 H 0.820 0.002 1 262 102 100 ALA H H 7.788 0.002 1 263 103 101 TYR H H 7.598 0.002 1 264 103 101 TYR HA H 4.575 0.002 1 265 104 102 GLN H H 7.230 0.002 1 266 104 102 GLN HA H 3.915 0.002 1 267 104 102 GLN HB2 H 1.719 0.002 2 268 104 102 GLN HB3 H 1.911 0.002 2 269 104 102 GLN HG2 H 2.586 0.002 2 270 104 102 GLN HG3 H 2.535 0.002 2 271 105 103 THR H H 7.753 0.002 1 272 105 103 THR HG2 H 1.010 0.002 1 273 106 104 PHE H H 8.557 0.002 1 274 106 104 PHE HA H 5.243 0.002 1 275 107 105 THR H H 9.325 0.002 1 276 107 105 THR HB H 4.255 0.002 1 277 107 105 THR HG2 H 1.050 0.002 1 278 108 106 LYS H H 8.449 0.002 1 279 108 106 LYS HA H 4.263 0.002 1 280 108 106 LYS HE2 H 2.857 0.002 2 281 108 106 LYS HE3 H 2.994 0.002 2 282 109 107 ILE HD1 H 0.820 0.002 1 283 109 107 ILE HG2 H 0.570 0.002 1 284 110 108 ARG H H 8.567 0.002 1 285 110 108 ARG HA H 4.374 0.002 1 286 110 108 ARG HB2 H 1.908 0.002 2 287 110 108 ARG HB3 H 1.846 0.002 2 stop_ save_