data_16171 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Barnase bound to d(CGAC), low pressure ; _BMRB_accession_number 16171 _BMRB_flat_file_name bmr16171.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 'Only relevant when compared to high pressure structure' 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" 257 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' 16170 'Barnase high pressure structure' 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 16170 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' d(CGAC) 4.7 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 HA H 3.460 0.002 1 2 3 1 VAL HB H 2.110 0.002 1 3 4 2 ILE H H 6.400 0.002 1 4 4 2 ILE HA H 4.150 0.002 1 5 4 2 ILE HB H 1.620 0.002 1 6 4 2 ILE HD1 H 0.410 0.002 1 7 4 2 ILE HG2 H 0.830 0.002 1 8 5 3 ASN H H 8.740 0.002 1 9 5 3 ASN HA H 4.800 0.002 1 10 6 4 THR H H 8.050 0.002 1 11 6 4 THR HG2 H 1.150 0.002 1 12 7 5 PHE H H 7.880 0.002 1 13 7 5 PHE HA H 4.780 0.002 1 14 8 6 ASP H H 8.680 0.002 1 15 9 7 GLY H H 7.870 0.002 1 16 10 8 VAL H H 8.810 0.002 1 17 10 8 VAL HA H 3.910 0.002 1 18 10 8 VAL HB H 2.460 0.002 1 19 10 8 VAL HG1 H 0.700 0.002 2 20 10 8 VAL HG2 H 0.740 0.002 2 21 11 9 ALA H H 8.480 0.002 1 22 11 9 ALA HA H 4.050 0.002 1 23 11 9 ALA HB H 1.540 0.002 1 24 12 10 ASP H H 9.150 0.002 1 25 13 11 TYR H H 8.180 0.002 1 26 13 11 TYR HA H 4.960 0.002 1 27 14 12 LEU H H 8.270 0.002 1 28 14 12 LEU HA H 3.750 0.002 1 29 14 12 LEU HD1 H 0.280 0.002 2 30 14 12 LEU HD2 H 0.180 0.002 2 31 14 12 LEU HG H 1.550 0.002 1 32 15 13 GLN H H 9.240 0.002 1 33 15 13 GLN HA H 3.800 0.002 1 34 15 13 GLN HB2 H 1.920 0.002 2 35 15 13 GLN HB3 H 2.270 0.002 2 36 15 13 GLN HG2 H 2.340 0.002 2 37 15 13 GLN HG3 H 2.670 0.002 2 38 16 14 THR H H 7.460 0.002 1 39 16 14 THR HA H 3.940 0.002 1 40 16 14 THR HB H 3.420 0.002 1 41 16 14 THR HG2 H 0.490 0.002 1 42 17 15 TYR H H 8.320 0.002 1 43 17 15 TYR HA H 5.020 0.002 1 44 18 16 HIS H H 7.510 0.002 1 45 19 17 LYS H H 7.120 0.002 1 46 19 17 LYS HA H 4.430 0.002 1 47 19 17 LYS HD2 H 1.720 0.002 2 48 19 17 LYS HD3 H 1.780 0.002 2 49 19 17 LYS HE2 H 3.050 0.002 2 50 19 17 LYS HE3 H 2.960 0.002 2 51 20 18 LEU H H 8.310 0.002 1 52 20 18 LEU HD1 H 1.090 0.002 2 53 20 18 LEU HD2 H 0.420 0.002 2 54 21 19 PRO HB2 H 1.780 0.002 2 55 21 19 PRO HB3 H 2.300 0.002 2 56 22 20 ASP H H 7.770 0.002 1 57 23 21 ASN H H 9.650 0.002 1 58 24 22 TYR H H 8.810 0.002 1 59 25 23 ILE H H 8.690 0.002 1 60 25 23 ILE HB H 1.730 0.002 1 61 25 23 ILE HD1 H 0.420 0.002 1 62 25 23 ILE HG2 H 0.850 0.002 1 63 26 24 THR H H 8.910 0.002 1 64 26 24 THR HA H 3.900 0.002 1 65 26 24 THR HG2 H 1.150 0.002 1 66 27 25 LYS H H 9.120 0.002 1 67 27 25 LYS HA H 4.080 0.002 1 68 27 25 LYS HD2 H 1.650 0.002 2 69 27 25 LYS HD3 H 1.660 0.002 2 70 27 25 LYS HE2 H 3.160 0.002 2 71 27 25 LYS HE3 H 2.860 0.002 2 72 28 26 SER H H 8.280 0.002 1 73 28 26 SER HA H 4.040 0.002 1 74 29 27 GLU H H 7.940 0.002 1 75 29 27 GLU HA H 3.910 0.002 1 76 29 27 GLU HG2 H 2.490 0.002 2 77 29 27 GLU HG3 H 2.480 0.002 2 78 30 28 ALA H H 8.330 0.002 1 79 30 28 ALA HA H 3.880 0.002 1 80 30 28 ALA HB H 1.280 0.002 1 81 31 29 GLN H H 9.260 0.002 1 82 31 29 GLN HG2 H 2.910 0.002 2 83 31 29 GLN HG3 H 2.630 0.002 2 84 32 30 ALA H H 9.240 0.002 1 85 32 30 ALA HA H 4.080 0.002 1 86 32 30 ALA HB H 1.470 0.002 1 87 33 31 LEU H H 8.490 0.002 1 88 33 31 LEU HA H 4.130 0.002 1 89 33 31 LEU HD1 H 0.890 0.002 2 90 33 31 LEU HD2 H 0.590 0.002 2 91 33 31 LEU HG H 1.540 0.002 1 92 34 32 GLY H H 7.500 0.002 1 93 35 33 TRP H H 8.630 0.002 1 94 36 34 VAL H H 8.780 0.002 1 95 36 34 VAL HA H 4.170 0.002 1 96 36 34 VAL HB H 2.190 0.002 1 97 37 35 ALA H H 8.070 0.002 1 98 37 35 ALA HB H 1.410 0.002 1 99 38 36 SER HB2 H 3.890 0.002 2 100 38 36 SER HB3 H 3.970 0.002 2 101 39 37 LYS H H 7.680 0.002 1 102 40 38 GLY H H 9.570 0.002 1 103 41 39 ASN H H 8.490 0.002 1 104 42 40 LEU HA H 4.050 0.002 1 105 42 40 LEU HD1 H 0.350 0.002 2 106 42 40 LEU HD2 H 0.450 0.002 2 107 43 41 ALA H H 8.700 0.002 1 108 43 41 ALA HA H 4.180 0.002 1 109 43 41 ALA HB H 1.520 0.002 1 110 44 42 ASP H H 7.580 0.002 1 111 44 42 ASP HB2 H 2.950 0.002 2 112 44 42 ASP HB3 H 2.900 0.002 2 113 45 43 VAL H H 7.860 0.002 1 114 45 43 VAL HB H 2.130 0.002 1 115 45 43 VAL HG1 H 0.930 0.002 2 116 45 43 VAL HG2 H 0.730 0.002 2 117 46 44 ALA H H 8.130 0.002 1 118 46 44 ALA HB H 1.080 0.002 1 119 47 45 PRO HD2 H 3.450 0.002 2 120 47 45 PRO HD3 H 3.620 0.002 2 121 47 45 PRO HG2 H 2.510 0.002 2 122 47 45 PRO HG3 H 2.100 0.002 2 123 48 46 GLY H H 8.840 0.002 1 124 49 47 LYS H H 8.820 0.002 1 125 49 47 LYS HA H 4.590 0.002 1 126 49 47 LYS HE2 H 2.700 0.002 2 127 49 47 LYS HE3 H 2.460 0.002 2 128 50 48 SER H H 8.550 0.002 1 129 51 49 ILE H H 7.840 0.002 1 130 51 49 ILE HB H 1.570 0.002 1 131 51 49 ILE HD1 H 0.000 0.002 1 132 51 49 ILE HG2 H 0.510 0.002 1 133 52 50 GLY H H 9.530 0.002 1 134 53 51 GLY H H 9.290 0.002 1 135 54 52 ASP H H 8.230 0.002 1 136 55 53 ILE H H 8.560 0.002 1 137 55 53 ILE HB H 2.020 0.002 1 138 55 53 ILE HD1 H 0.880 0.002 1 139 55 53 ILE HG12 H 1.170 0.002 2 140 55 53 ILE HG13 H 0.920 0.002 2 141 55 53 ILE HG2 H 0.860 0.002 1 142 56 54 PHE H H 8.890 0.002 1 143 57 55 SER HA H 4.880 0.002 1 144 58 56 ASN HA H 4.930 0.002 1 145 59 57 ARG HB2 H 1.680 0.002 2 146 59 57 ARG HB3 H 1.810 0.002 2 147 61 59 GLY H H 6.930 0.002 1 148 62 60 LYS H H 8.040 0.002 1 149 62 60 LYS HA H 3.940 0.002 1 150 63 61 LEU H H 7.180 0.002 1 151 63 61 LEU HA H 3.550 0.002 1 152 63 61 LEU HD1 H -0.190 0.002 1 153 63 61 LEU HD1 H -0.190 0.002 2 154 63 61 LEU HD2 H -0.460 0.002 2 155 63 61 LEU HG H -0.160 0.002 1 156 64 62 PRO HB2 H 2.370 0.002 1 157 64 62 PRO HB3 H 2.560 0.002 2 158 64 62 PRO HD2 H 3.150 0.002 2 159 64 62 PRO HD3 H 2.920 0.002 2 160 64 62 PRO HG2 H 1.830 0.002 1 161 64 62 PRO HG3 H 1.830 0.002 1 162 66 64 LYS HB2 H 1.910 0.002 2 163 66 64 LYS HB3 H 1.950 0.002 2 164 69 67 ARG H H 8.390 0.002 1 165 70 68 THR H H 8.170 0.002 1 166 70 68 THR HG2 H 0.900 0.002 1 167 71 69 TRP H H 8.880 0.002 1 168 72 70 ARG H H 8.650 0.002 1 169 72 70 ARG HB2 H 1.880 0.002 2 170 72 70 ARG HB3 H 0.400 0.002 2 171 73 71 GLU H H 8.640 0.002 1 172 73 71 GLU HA H 5.340 0.002 1 173 74 72 ALA H H 8.920 0.002 1 174 74 72 ALA HA H 4.790 0.002 1 175 74 72 ALA HB H 0.760 0.002 1 176 75 73 ASP H H 9.540 0.002 1 177 76 74 ILE H H 8.430 0.002 1 178 76 74 ILE HD1 H 0.030 0.002 1 179 76 74 ILE HG2 H -0.750 0.002 1 180 77 75 ASN HA H 4.550 0.002 1 181 78 76 TYR HA H 5.390 0.002 1 182 79 77 THR H H 6.560 0.002 1 183 79 77 THR HA H 3.900 0.002 1 184 79 77 THR HG2 H 0.660 0.002 1 185 80 78 SER H H 7.990 0.002 1 186 80 78 SER HB2 H 3.460 0.002 2 187 80 78 SER HB3 H 3.920 0.002 2 188 81 79 GLY H H 8.870 0.002 1 189 82 80 PHE H H 8.720 0.002 1 190 84 82 ASN H H 8.830 0.002 1 191 84 82 ASN HA H 4.760 0.002 1 192 85 83 SER HB2 H 3.610 0.002 2 193 85 83 SER HB3 H 3.530 0.002 2 194 86 84 ASP H H 7.700 0.002 1 195 86 84 ASP HA H 5.220 0.002 1 196 87 85 ARG H H 9.700 0.002 1 197 88 86 ILE H H 8.890 0.002 1 198 88 86 ILE HA H 5.290 0.002 1 199 88 86 ILE HB H 1.920 0.002 1 200 88 86 ILE HD1 H 0.810 0.002 1 201 88 86 ILE HG2 H 0.970 0.002 1 202 89 87 LEU H H 9.550 0.002 1 203 89 87 LEU HA H 5.460 0.002 1 204 89 87 LEU HD1 H 0.700 0.002 2 205 89 87 LEU HD2 H 0.860 0.002 2 206 89 87 LEU HG H 1.510 0.002 1 207 90 88 TYR H H 9.470 0.002 1 208 90 88 TYR HA H 6.350 0.002 1 209 91 89 SER H H 8.080 0.002 1 210 92 90 SER H H 8.270 0.002 1 211 92 90 SER HA H 3.500 0.002 1 212 93 91 ASP H H 7.330 0.002 1 213 94 92 TRP H H 5.990 0.002 1 214 95 93 LEU H H 7.390 0.002 1 215 95 93 LEU HD1 H 1.030 0.002 2 216 95 93 LEU HD2 H 1.080 0.002 2 217 95 93 LEU HG H 1.590 0.002 1 218 96 94 ILE H H 8.730 0.002 1 219 96 94 ILE HA H 5.870 0.002 1 220 96 94 ILE HB H 2.100 0.002 1 221 96 94 ILE HD1 H 1.170 0.002 1 222 96 94 ILE HG2 H 0.940 0.002 1 223 97 95 TYR H H 9.690 0.002 1 224 97 95 TYR HA H 5.630 0.002 1 225 98 96 LYS H H 9.610 0.002 1 226 98 96 LYS HA H 5.240 0.002 1 227 98 96 LYS HB2 H 1.360 0.002 2 228 98 96 LYS HB3 H 1.040 0.002 2 229 98 96 LYS HE2 H 2.220 0.002 2 230 98 96 LYS HE3 H 1.330 0.002 2 231 99 97 THR H H 9.280 0.002 1 232 99 97 THR HG2 H 0.710 0.002 1 233 100 98 THR H H 8.290 0.002 1 234 100 98 THR HA H 4.530 0.002 1 235 100 98 THR HG2 H 1.160 0.002 1 236 101 99 ASP H H 7.550 0.002 1 237 102 100 ALA H H 7.720 0.002 1 238 103 101 TYR H H 7.520 0.002 1 239 104 102 GLN H H 7.590 0.002 1 240 104 102 GLN HA H 4.290 0.002 1 241 105 103 THR H H 7.840 0.002 1 242 105 103 THR HA H 4.650 0.002 1 243 105 103 THR HG2 H 1.080 0.002 1 244 106 104 PHE H H 8.670 0.002 1 245 106 104 PHE HA H 5.090 0.002 1 246 107 105 THR H H 8.840 0.002 1 247 107 105 THR HA H 4.480 0.002 1 248 107 105 THR HB H 4.410 0.002 1 249 107 105 THR HG2 H 1.120 0.002 1 250 108 106 LYS H H 8.630 0.002 1 251 108 106 LYS HA H 3.820 0.002 1 252 108 106 LYS HE2 H 2.810 0.002 1 253 108 106 LYS HE3 H 3.060 0.002 1 254 109 107 ILE HD1 H 0.580 0.002 1 255 109 107 ILE HG2 H 0.510 0.002 1 256 110 108 ARG H H 8.720 0.002 1 257 110 108 ARG HA H 4.320 0.002 1 stop_ save_