data_6227 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Native and non-native conformational preferences in the urea-unfolded state of barstar ; _BMRB_accession_number 6227 _BMRB_flat_file_name bmr6227.str _Entry_type original _Submission_date 2004-06-09 _Accession_date 2004-06-09 _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 Bhavesh Neel S. . 2 Juneja Juhi . . 3 Udgaonkar Jayant B. . 4 Hosur Ramakrishna V. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 87 "13C chemical shifts" 261 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-12-15 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5293 '16 mer aggregate' stop_ _Original_release_date 2004-12-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Native and non-native conformational preferences in the urea-unfolded state of barstar ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15537753 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhavesh Neel S. . 2 Juneja Juhi . . 3 Udgaonkar Jayant B. . 4 Hosur Ramakrishna V. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 13 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3085 _Page_last 3091 _Year 2004 _Details . loop_ _Keyword 'unfolded protein' Barstar NMR HNN HN(C)N stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_1 _Saveframe_category citation _Citation_full ; Nunez DJ, Davenport AP, Brown MJ. Abstract Atrial natriuretic factor mRNA and binding sites in the adrenal gland. Biochem J. 1990 Oct 15;271(2):555-8. ; _Citation_title 'Atrial natriuretic factor mRNA and binding sites in the adrenal gland.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 2146954 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nunez 'D J' J. . 2 Davenport 'A P' P. . 3 Brown 'M J' J. . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_name_full 'The Biochemical journal' _Journal_volume 271 _Journal_issue 2 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 555 _Page_last 558 _Year 1990 _Details ; The factor inhibiting aldosterone secretion produced by the adrenal medulla may be atrial natriuretic factor (ANF), since the latter abolishes aldosterone release in response to a number of secretagogues, including angiotensin II and K+. In this study we have shown that cells in the adrenal medulla contain ANF mRNA and therefore have the potential to synthesize this peptide. The presence of binding sites for ANF predominantly in the adrenal zona glomerulosa suggests that, if ANF is synthesized in the medulla and transferred to the cortex, it may affect mineralocorticoid status. ; save_ ################################## # Molecular system description # ################################## save_system_Barstar _Saveframe_category molecular_system _Mol_system_name Barstar _Abbreviation_common Barstar _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Barstar $Barstar stop_ _System_molecular_weight . _System_physical_state denatured _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Barstar _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Barstar _Abbreviation_common Barstar _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 90 _Mol_residue_sequence ; MKKAVINGEQIRSISDLHQT LKKELALPEYYGENLDALWD CLTGWVEYPLVLEWRQFEQS KQLTENGAESVLQVFREAKA EGCDITIILS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LYS 4 ALA 5 VAL 6 ILE 7 ASN 8 GLY 9 GLU 10 GLN 11 ILE 12 ARG 13 SER 14 ILE 15 SER 16 ASP 17 LEU 18 HIS 19 GLN 20 THR 21 LEU 22 LYS 23 LYS 24 GLU 25 LEU 26 ALA 27 LEU 28 PRO 29 GLU 30 TYR 31 TYR 32 GLY 33 GLU 34 ASN 35 LEU 36 ASP 37 ALA 38 LEU 39 TRP 40 ASP 41 CYS 42 LEU 43 THR 44 GLY 45 TRP 46 VAL 47 GLU 48 TYR 49 PRO 50 LEU 51 VAL 52 LEU 53 GLU 54 TRP 55 ARG 56 GLN 57 PHE 58 GLU 59 GLN 60 SER 61 LYS 62 GLN 63 LEU 64 THR 65 GLU 66 ASN 67 GLY 68 ALA 69 GLU 70 SER 71 VAL 72 LEU 73 GLN 74 VAL 75 PHE 76 ARG 77 GLU 78 ALA 79 LYS 80 ALA 81 GLU 82 GLY 83 CYS 84 ASP 85 ILE 86 THR 87 ILE 88 ILE 89 LEU 90 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-21 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 5293 Barstar 98.89 89 100.00 100.00 2.66e-57 BMRB 7126 barstar 98.89 89 100.00 100.00 2.66e-57 PDB 1A19 "Barstar (Free), C82a Mutant" 100.00 90 98.89 98.89 3.02e-57 PDB 1AB7 "Nmr 15n Relaxation And Structural Studies Reveal Conformational Exchange In Barstar C4082A, 30 STRUCTURES" 98.89 89 97.75 97.75 1.95e-55 PDB 1AY7 "Ribonuclease Sa Complex With Barstar" 98.89 89 100.00 100.00 2.66e-57 PDB 1B27 "Structural Response To Mutation At A Protein-Protein Interface" 100.00 90 97.78 97.78 2.03e-56 PDB 1B2S "Structural Response To Mutation At A Protein-Protein Interface" 100.00 90 98.89 98.89 1.41e-57 PDB 1B2U "Structural Response To Mutation At A Protein-Protein Interface" 100.00 90 98.89 98.89 2.89e-57 PDB 1B3S "Structural Response To Mutation At A Protein-Protein Interface" 100.00 90 98.89 100.00 8.43e-58 PDB 1BGS "Recognition Between A Bacterial Ribonuclease, Barnase, And Its Natural Inhibitor, Barstar" 98.89 89 97.75 97.75 1.95e-55 PDB 1BRS "Protein-Protein Recognition: Crystal Structural Analysis Of A Barnase-Barstar Complex At 2.0-A Resolution" 98.89 89 97.75 97.75 1.95e-55 PDB 1BTA "Three-Dimensional Solution Structure And 13c Assignments Of Barstar Using Nuclear Magnetic Resonance Spectroscopy" 98.89 89 100.00 100.00 2.66e-57 PDB 1BTB "Three-Dimensional Solution Structure And 13c Assignments Of Barstar Using Nuclear Magnetic Resonance Spectroscopy" 98.89 89 100.00 100.00 2.66e-57 PDB 1X1U "Water-Mediate Interaction At Aprotein-Protein Interface" 98.89 89 97.75 97.75 1.95e-55 PDB 3DA7 "A Conformationally Strained, Circular Permutant Of Barnase" 100.00 90 100.00 100.00 2.68e-58 EMBL CAA33551 "unnamed protein product [Bacillus amyloliquefaciens]" 100.00 90 100.00 100.00 2.68e-58 EMBL CBI41926 "RBAM_008490 [Bacillus amyloliquefaciens DSM 7]" 100.00 90 100.00 100.00 2.68e-58 EMBL CCG48789 "Barstar Ribonuclease inhibitor [Bacillus amyloliquefaciens subsp. plantarum YAU B9601-Y2]" 100.00 90 97.78 98.89 3.02e-57 EMBL CCP20814 "Barstar [Bacillus amyloliquefaciens subsp. plantarum UCMB5036]" 100.00 96 97.78 98.89 3.73e-57 EMBL CDG25099 "Barstar [Bacillus amyloliquefaciens subsp. plantarum UCMB5113]" 100.00 96 97.78 98.89 3.27e-57 GB AAM10782 "barstar [yeast mitochondrial synthetic construct]" 100.00 90 100.00 100.00 2.68e-58 GB AAO92245 "barnase inhibitor [Cloning vector pHR28A10]" 100.00 90 100.00 100.00 2.68e-58 GB AAP41138 "barstar [Cloning vector pHRBar-6]" 100.00 90 100.00 100.00 2.68e-58 GB AAP41140 "barnase inhibitor [Cloning vector pHRBar-6]" 100.00 90 100.00 100.00 2.68e-58 GB ABS73233 "putative RNAse inhibitor [Bacillus amyloliquefaciens subsp. plantarum str. FZB42]" 100.00 90 97.78 98.89 3.02e-57 REF WP_007408543 "MULTISPECIES: barnase inhibitor [Bacillus]" 100.00 90 97.78 98.89 3.02e-57 REF WP_007610138 "barnase inhibitor [Bacillus amyloliquefaciens]" 100.00 96 97.78 98.89 3.27e-57 REF WP_013351425 "barnase inhibitor [Bacillus amyloliquefaciens]" 100.00 90 100.00 100.00 2.68e-58 REF WP_014720882 "barnase inhibitor [Bacillus amyloliquefaciens]" 100.00 96 97.78 98.89 3.73e-57 REF WP_015239422 "Barstar Ribonuclease inhibitor [Bacillus amyloliquefaciens]" 85.56 77 98.70 100.00 6.35e-48 SP P11540 "RecName: Full=Barstar; AltName: Full=Ribonuclease inhibitor [Bacillus amyloliquefaciens]" 100.00 90 100.00 100.00 2.68e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Barstar 'Bacillus amyloliquefaciens' 1390 Eubacteria . 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_type _Vector_name $Barstar 'recombinant technology' 'E. coli' Escherichia coli MM294 plasmid pMT316 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 $Barstar 1.1 mM '[U-95% 13C; U-90% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task 'data acquisition' stop_ _Details . save_ save_Felix _Saveframe_category software _Name Felix _Version 2002 loop_ _Task 'data processing' analysis stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity-Plus _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label . save_ save_HNN_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNN _Sample_label . save_ save_HN(C)N_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(C)N _Sample_label . save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_CBCANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label . save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNN _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(C)N _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 na temperature 298 0.5 K pressure 760 . mmHg 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 0.00 internal direct . internal parallel 1.000000000 DSS C 13 'methyl protons' ppm 0.00 internal indirect . internal parallel 0.251449530 DSS N 15 'methyl protons' ppm 0.00 internal indirect . internal parallel 0.101329118 stop_ save_ save_chemical_shift_reference_2 _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 TSP H 1 'methyl protons' ppm 0.00 internal direct . internal parallel 1.000000000 TSP C 13 'methyl protons' ppm 0.00 internal indirect . internal parallel 0.251449530 TSP N 15 'methyl protons' ppm 0.00 internal indirect . internal parallel 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N HSQC' HNN HN(C)N HNCO CBCANH CBCA(CO)NH stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Barstar _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 . 2 LYS H H 8.68 0.02 1 2 . 2 LYS C C 177.43 0.10 1 3 . 2 LYS CA C 56.54 0.10 1 4 . 2 LYS CB C 33.41 0.10 1 5 . 2 LYS N N 123.67 0.05 1 6 . 3 LYS H H 8.58 0.02 1 7 . 3 LYS C C 176.97 0.10 1 8 . 3 LYS CA C 56.88 0.10 1 9 . 3 LYS CB C 33.05 0.10 1 10 . 3 LYS N N 124.10 0.05 1 11 . 4 ALA H H 8.58 0.02 1 12 . 4 ALA C C 177.61 0.10 1 13 . 4 ALA CA C 52.47 0.10 1 14 . 4 ALA CB C 19.41 0.10 1 15 . 4 ALA N N 126.59 0.05 1 16 . 5 VAL H H 8.34 0.02 1 17 . 5 VAL C C 176.19 0.10 1 18 . 5 VAL CA C 62.78 0.10 1 19 . 5 VAL CB C 33.11 0.10 1 20 . 5 VAL N N 120.97 0.05 1 21 . 6 ILE H H 8.44 0.02 1 22 . 6 ILE C C 176.56 0.10 1 23 . 6 ILE CA C 61.25 0.10 1 24 . 6 ILE CB C 39.16 0.10 1 25 . 6 ILE N N 125.73 0.05 1 26 . 7 ASN H H 8.71 0.02 1 27 . 7 ASN C C 175.06 0.10 1 28 . 7 ASN CA C 52.80 0.10 1 29 . 7 ASN CB C 39.31 0.10 1 30 . 7 ASN N N 122.99 0.05 1 31 . 8 GLY H H 8.56 0.02 1 32 . 8 GLY C C 173.99 0.10 1 33 . 8 GLY CA C 45.48 0.10 1 34 . 8 GLY N N 110.19 0.05 1 35 . 9 GLU H H 8.41 0.02 1 36 . 9 GLU C C 176.57 0.10 1 37 . 9 GLU CA C 56.01 0.10 1 38 . 9 GLU CB C 28.91 0.10 1 39 . 9 GLU N N 121.00 0.05 1 40 . 10 GLN H H 8.59 0.02 1 41 . 10 GLN C C 175.76 0.10 1 42 . 10 GLN CA C 55.72 0.10 1 43 . 10 GLN CB C 29.78 0.10 1 44 . 10 GLN N N 122.17 0.05 1 45 . 11 ILE H H 8.39 0.02 1 46 . 11 ILE C C 176.43 0.10 1 47 . 11 ILE CA C 62.11 0.10 1 48 . 11 ILE CB C 38.49 0.10 1 49 . 11 ILE N N 122.56 0.05 1 50 . 12 ARG H H 8.66 0.02 1 51 . 12 ARG C C 176.60 0.10 1 52 . 12 ARG CA C 56.91 0.10 1 53 . 12 ARG CB C 30.56 0.10 1 54 . 12 ARG N N 126.33 0.05 1 55 . 13 SER H H 8.48 0.02 1 56 . 13 SER C C 174.28 0.10 1 57 . 13 SER CA C 58.34 0.10 1 58 . 13 SER CB C 64.26 0.10 1 59 . 13 SER N N 119.25 0.05 1 60 . 14 ILE H H 8.52 0.02 1 61 . 14 ILE C C 176.83 0.10 1 62 . 14 ILE CA C 62.30 0.10 1 63 . 14 ILE CB C 38.46 0.10 1 64 . 14 ILE N N 123.14 0.05 1 65 . 15 SER H H 8.42 0.02 1 66 . 15 SER C C 175.15 0.10 1 67 . 15 SER CA C 59.50 0.10 1 68 . 15 SER CB C 63.58 0.10 1 69 . 15 SER N N 119.68 0.05 1 70 . 16 ASP H H 8.36 0.02 1 71 . 16 ASP C C 175.01 0.10 1 72 . 16 ASP CA C 52.44 0.10 1 73 . 16 ASP CB C 38.09 0.10 1 74 . 16 ASP N N 122.85 0.05 1 75 . 17 LEU H H 8.23 0.02 1 76 . 17 LEU C C 177.40 0.10 1 77 . 17 LEU CA C 55.23 0.10 1 78 . 17 LEU CB C 42.82 0.10 1 79 . 17 LEU N N 121.93 0.05 1 80 . 18 HIS H H 8.60 0.02 1 81 . 18 HIS C C 174.61 0.10 1 82 . 18 HIS CA C 56.07 0.10 1 83 . 18 HIS CB C 28.89 0.10 1 84 . 18 HIS N N 120.09 0.05 1 85 . 19 GLN H H 8.38 0.02 1 86 . 19 GLN C C 176.02 0.10 1 87 . 19 GLN CA C 56.67 0.10 1 88 . 19 GLN CB C 29.67 0.10 1 89 . 19 GLN N N 121.70 0.05 1 90 . 20 THR H H 8.40 0.02 1 91 . 20 THR C C 175.06 0.10 1 92 . 20 THR CA C 62.33 0.10 1 93 . 20 THR CB C 69.77 0.10 1 94 . 20 THR N N 116.02 0.05 1 95 . 21 LEU H H 8.45 0.02 1 96 . 21 LEU C C 177.78 0.10 1 97 . 21 LEU CA C 55.28 0.10 1 98 . 21 LEU CB C 42.64 0.10 1 99 . 21 LEU N N 125.66 0.05 1 100 . 22 LYS H H 8.57 0.02 1 101 . 22 LYS C C 177.15 0.10 1 102 . 22 LYS CA C 57.35 0.10 1 103 . 22 LYS CB C 32.73 0.10 1 104 . 22 LYS N N 123.69 0.05 1 105 . 23 LYS H H 8.52 0.02 1 106 . 23 LYS C C 177.22 0.10 1 107 . 23 LYS CA C 57.40 0.10 1 108 . 23 LYS CB C 32.90 0.10 1 109 . 23 LYS N N 124.49 0.05 1 110 . 24 GLU H H 8.31 0.02 1 111 . 24 GLU C C 176.44 0.10 1 112 . 24 GLU CA C 55.68 0.10 1 113 . 24 GLU CB C 29.08 0.10 1 114 . 24 GLU N N 122.50 0.05 1 115 . 25 LEU H H 8.47 0.02 1 116 . 25 LEU C C 178.02 0.10 1 117 . 25 LEU CA C 55.18 0.10 1 118 . 25 LEU CB C 42.27 0.10 1 119 . 25 LEU N N 124.39 0.05 1 120 . 26 ALA H H 8.40 0.02 1 121 . 26 ALA C C 178.37 0.10 1 122 . 26 ALA CA C 53.35 0.10 1 123 . 26 ALA CB C 18.94 0.10 1 124 . 26 ALA N N 125.33 0.05 1 125 . 27 LEU H H 8.23 0.02 1 126 . 27 LEU C C 176.97 0.10 1 127 . 27 LEU CA C 54.93 0.10 1 128 . 27 LEU CB C 42.86 0.10 1 129 . 27 LEU N N 122.73 0.05 1 130 . 28 PRO C C 176.47 0.10 1 131 . 28 PRO CA C 64.11 0.10 1 132 . 28 PRO CB C 31.81 0.05 1 133 . 29 GLU H H 8.66 0.02 1 134 . 29 GLU C C 173.79 0.10 1 135 . 29 GLU CA C 54.53 0.10 1 136 . 29 GLU CB C 28.69 0.10 1 137 . 29 GLU N N 123.49 0.05 1 138 . 30 TYR H H 8.21 0.02 1 139 . 30 TYR C C 175.70 0.10 1 140 . 30 TYR CA C 58.07 0.10 1 141 . 30 TYR CB C 39.01 0.10 1 142 . 30 TYR N N 120.97 0.05 1 143 . 31 TYR H H 8.32 0.02 1 144 . 31 TYR C C 175.57 0.10 1 145 . 31 TYR CA C 58.00 0.10 1 146 . 31 TYR CB C 39.07 0.10 1 147 . 31 TYR N N 123.43 0.05 1 148 . 32 GLY H H 7.84 0.02 1 149 . 32 GLY C C 173.73 0.10 1 150 . 32 GLY CA C 45.16 0.10 1 151 . 32 GLY N N 110.02 0.05 1 152 . 33 GLU H H 8.42 0.02 1 153 . 33 GLU C C 176.19 0.10 1 154 . 33 GLU CA C 55.82 0.10 1 155 . 33 GLU CB C 29.23 0.10 1 156 . 33 GLU N N 120.83 0.05 1 157 . 34 ASN H H 8.70 0.02 1 158 . 34 ASN C C 175.15 0.10 1 159 . 34 ASN CA C 52.68 0.10 1 160 . 34 ASN CB C 39.31 0.10 1 161 . 34 ASN N N 120.19 0.05 1 162 . 35 LEU H H 8.41 0.02 1 163 . 35 LEU C C 177.79 0.10 1 164 . 35 LEU CA C 55.36 0.10 1 165 . 35 LEU CB C 42.05 0.10 1 166 . 35 LEU N N 123.79 0.05 1 167 . 36 ASP H H 8.40 0.02 1 168 . 36 ASP C C 175.59 0.10 1 169 . 36 ASP CA C 52.63 0.10 1 170 . 36 ASP CB C 37.78 0.10 1 171 . 36 ASP N N 120.65 0.05 1 172 . 37 ALA H H 8.15 0.02 1 173 . 37 ALA C C 177.76 0.10 1 174 . 37 ALA CA C 53.16 0.10 1 175 . 37 ALA CB C 19.66 0.10 1 176 . 37 ALA N N 121.50 0.05 1 177 . 38 LEU H H 8.17 0.02 1 178 . 38 LEU C C 176.54 0.10 1 179 . 38 LEU CA C 54.94 0.10 1 180 . 38 LEU CB C 42.76 0.10 1 181 . 38 LEU N N 120.89 0.05 1 182 . 39 TRP H H 8.21 0.02 1 183 . 39 TRP C C 176.53 0.10 1 184 . 39 TRP CA C 58.04 0.10 1 185 . 39 TRP CB C 30.16 0.10 1 186 . 39 TRP N N 122.38 0.05 1 187 . 40 ASP H H 8.08 0.02 1 188 . 40 ASP C C 175.13 0.10 1 189 . 40 ASP CA C 53.42 0.10 1 190 . 40 ASP CB C 37.89 0.10 1 191 . 40 ASP N N 122.93 0.05 1 192 . 41 CYS H H 8.10 0.02 1 193 . 41 CYS C C 174.82 0.10 1 194 . 41 CYS CA C 59.22 0.10 1 195 . 41 CYS CB C 27.79 0.10 1 196 . 41 CYS N N 123.79 0.05 1 197 . 42 LEU H H 8.25 0.02 1 198 . 42 LEU C C 177.80 0.10 1 199 . 42 LEU CA C 55.08 0.10 1 200 . 42 LEU CB C 42.75 0.10 1 201 . 42 LEU N N 119.66 0.05 1 202 . 43 THR H H 8.19 0.02 1 203 . 43 THR C C 174.75 0.10 1 204 . 43 THR CA C 62.20 0.10 1 205 . 43 THR CB C 69.50 0.10 1 206 . 43 THR N N 113.95 0.05 1 207 . 44 GLY H H 8.38 0.02 1 208 . 44 GLY C C 173.86 0.10 1 209 . 44 GLY CA C 44.82 0.10 1 210 . 44 GLY N N 111.35 0.05 1 211 . 45 TRP H H 8.17 0.02 1 212 . 45 TRP C C 176.52 0.10 1 213 . 45 TRP CA C 57.24 0.10 1 214 . 45 TRP CB C 29.90 0.10 1 215 . 45 TRP N N 121.87 0.05 1 216 . 46 VAL H H 8.08 0.02 1 217 . 46 VAL C C 176.29 0.10 1 218 . 46 VAL CA C 63.06 0.10 1 219 . 46 VAL CB C 32.40 0.10 1 220 . 46 VAL N N 123.46 0.05 1 221 . 47 GLU H H 8.34 0.02 1 222 . 47 GLU C C 175.43 0.10 1 223 . 47 GLU CA C 55.64 0.10 1 224 . 47 GLU CB C 29.10 0.10 1 225 . 47 GLU N N 125.04 0.05 1 226 . 48 TYR H H 8.35 0.02 1 227 . 48 TYR C C 175.45 0.10 1 228 . 48 TYR CA C 58.62 0.10 1 229 . 48 TYR CB C 38.94 0.10 1 230 . 48 TYR N N 121.64 0.05 1 231 . 49 PRO C C 177.26 0.10 1 232 . 49 PRO CA C 63.89 0.10 1 233 . 49 PRO CB C 31.86 0.05 1 234 . 50 LEU H H 8.44 0.02 1 235 . 50 LEU C C 174.93 0.10 1 236 . 50 LEU CA C 53.27 0.10 1 237 . 50 LEU CB C 42.19 0.10 1 238 . 50 LEU N N 123.14 0.05 1 239 . 51 VAL H H 8.32 0.02 1 240 . 51 VAL C C 176.38 0.10 1 241 . 51 VAL CA C 61.86 0.10 1 242 . 51 VAL CB C 33.25 0.10 1 243 . 51 VAL N N 123.79 0.05 1 244 . 52 LEU H H 8.45 0.02 1 245 . 52 LEU C C 177.38 0.10 1 246 . 52 LEU CA C 55.80 0.10 1 247 . 52 LEU CB C 42.06 0.10 1 248 . 52 LEU N N 126.92 0.05 1 249 . 53 GLU H H 8.52 0.02 1 250 . 53 GLU C C 175.89 0.10 1 251 . 53 GLU CA C 55.49 0.10 1 252 . 53 GLU CB C 28.57 0.10 1 253 . 53 GLU N N 122.40 0.05 1 254 . 54 TRP H H 8.38 0.02 1 255 . 54 TRP C C 176.00 0.10 1 256 . 54 TRP CA C 57.90 0.10 1 257 . 54 TRP CB C 29.83 0.10 1 258 . 54 TRP N N 123.40 0.05 1 259 . 55 ARG H H 8.11 0.02 1 260 . 55 ARG C C 177.27 0.10 1 261 . 55 ARG CA C 56.56 0.10 1 262 . 55 ARG CB C 30.97 0.10 1 263 . 55 ARG N N 122.97 0.05 1 264 . 56 GLN H H 8.23 0.02 1 265 . 56 GLN C C 176.20 0.10 1 266 . 56 GLN CA C 56.86 0.10 1 267 . 56 GLN CB C 28.93 0.10 1 268 . 56 GLN N N 121.03 0.05 1 269 . 57 PHE H H 8.36 0.02 1 270 . 57 PHE C C 176.21 0.10 1 271 . 57 PHE CA C 58.58 0.10 1 272 . 57 PHE CB C 39.47 0.10 1 273 . 57 PHE N N 121.50 0.05 1 274 . 58 GLU H H 8.35 0.02 1 275 . 58 GLU C C 176.15 0.10 1 276 . 58 GLU CA C 56.68 0.10 1 277 . 58 GLU CB C 28.45 0.10 1 278 . 58 GLU N N 123.43 0.05 1 279 . 59 GLN H H 8.56 0.02 1 280 . 59 GLN C C 176.43 0.10 1 281 . 59 GLN CA C 56.92 0.10 1 282 . 59 GLN CB C 29.55 0.10 1 283 . 59 GLN N N 122.03 0.05 1 284 . 60 SER H H 8.48 0.02 1 285 . 60 SER C C 174.84 0.10 1 286 . 60 SER CA C 58.52 0.10 1 287 . 60 SER CB C 64.28 0.10 1 288 . 60 SER N N 119.09 0.05 1 289 . 61 LYS H H 8.40 0.02 1 290 . 61 LYS C C 176.46 0.10 1 291 . 61 LYS CA C 56.45 0.10 1 292 . 61 LYS CB C 33.32 0.10 1 293 . 61 LYS N N 123.90 0.05 1 294 . 62 GLN H H 8.51 0.02 1 295 . 62 GLN C C 176.28 0.10 1 296 . 62 GLN CA C 56.49 0.10 1 297 . 62 GLN CB C 29.08 0.10 1 298 . 62 GLN N N 122.34 0.05 1 299 . 63 LEU H H 8.47 0.02 1 300 . 63 LEU C C 177.58 0.10 1 301 . 63 LEU CA C 55.21 0.10 1 302 . 63 LEU CB C 42.73 0.10 1 303 . 63 LEU N N 124.26 0.05 1 304 . 64 THR H H 8.34 0.02 1 305 . 64 THR C C 175.13 0.10 1 306 . 64 THR CA C 62.41 0.10 1 307 . 64 THR CB C 70.07 0.10 1 308 . 64 THR N N 115.15 0.05 1 309 . 65 GLU H H 8.69 0.02 1 310 . 65 GLU C C 176.49 0.10 1 311 . 65 GLU CA C 56.33 0.10 1 312 . 65 GLU CB C 28.68 0.10 1 313 . 65 GLU N N 123.63 0.05 1 314 . 66 ASN H H 8.62 0.02 1 315 . 66 ASN C C 175.75 0.10 1 316 . 66 ASN CA C 53.54 0.10 1 317 . 66 ASN CB C 38.99 0.10 1 318 . 66 ASN N N 120.09 0.05 1 319 . 67 GLY H H 8.53 0.02 1 320 . 67 GLY C C 174.37 0.10 1 321 . 67 GLY CA C 45.87 0.10 1 322 . 67 GLY N N 109.82 0.05 1 323 . 68 ALA H H 8.38 0.02 1 324 . 68 ALA C C 177.89 0.10 1 325 . 68 ALA CA C 52.42 0.10 1 326 . 68 ALA CB C 19.09 0.10 1 327 . 68 ALA N N 123.28 0.05 1 328 . 69 GLU H H 8.60 0.02 1 329 . 69 GLU C C 175.52 0.10 1 330 . 69 GLU CA C 58.91 0.10 1 331 . 69 GLU CB C 29.21 0.10 1 332 . 69 GLU N N 121.32 0.05 1 333 . 70 SER H H 8.42 0.02 1 334 . 70 SER C C 174.43 0.10 1 335 . 70 SER CA C 58.91 0.10 1 336 . 70 SER CB C 63.62 0.10 1 337 . 70 SER N N 117.22 0.05 1 338 . 71 VAL H H 8.32 0.02 1 339 . 71 VAL C C 176.83 0.10 1 340 . 71 VAL CA C 63.24 0.10 1 341 . 71 VAL CB C 33.01 0.10 1 342 . 71 VAL N N 122.44 0.05 1 343 . 72 LEU H H 8.38 0.02 1 344 . 72 LEU C C 177.65 0.10 1 345 . 72 LEU CA C 55.72 0.10 1 346 . 72 LEU CB C 42.41 0.10 1 347 . 72 LEU N N 126.04 0.05 1 348 . 73 GLN H H 8.55 0.02 1 349 . 73 GLN C C 175.77 0.10 1 350 . 73 GLN CA C 55.76 0.10 1 351 . 73 GLN CB C 29.57 0.10 1 352 . 73 GLN N N 122.81 0.05 1 353 . 74 VAL H H 8.26 0.02 1 354 . 74 VAL C C 175.96 0.10 1 355 . 74 VAL CA C 62.29 0.10 1 356 . 74 VAL CB C 32.91 0.10 1 357 . 74 VAL N N 122.26 0.05 1 358 . 75 PHE H H 8.56 0.02 1 359 . 75 PHE C C 175.98 0.10 1 360 . 75 PHE CA C 58.30 0.10 1 361 . 75 PHE CB C 40.26 0.10 1 362 . 75 PHE N N 125.10 0.05 1 363 . 76 ARG H H 8.31 0.02 1 364 . 76 ARG C C 176.26 0.10 1 365 . 76 ARG CA C 56.77 0.10 1 366 . 76 ARG CB C 30.64 0.10 1 367 . 76 ARG N N 124.92 0.05 1 368 . 77 GLU H H 8.58 0.02 1 369 . 77 GLU C C 175.91 0.10 1 370 . 77 GLU CA C 55.88 0.10 1 371 . 77 GLU CB C 28.75 0.10 1 372 . 77 GLU N N 123.28 0.05 1 373 . 78 ALA H H 8.54 0.02 1 374 . 78 ALA C C 177.94 0.10 1 375 . 78 ALA CA C 53.17 0.10 1 376 . 78 ALA CB C 19.03 0.10 1 377 . 78 ALA N N 126.35 0.05 1 378 . 79 LYS H H 8.54 0.02 1 379 . 79 LYS C C 176.73 0.10 1 380 . 79 LYS CA C 57.02 0.10 1 381 . 79 LYS CB C 33.02 0.10 1 382 . 79 LYS N N 122.20 0.05 1 383 . 80 ALA H H 8.53 0.02 1 384 . 80 ALA C C 177.36 0.10 1 385 . 80 ALA CA C 53.10 0.10 1 386 . 80 ALA CB C 19.48 0.10 1 387 . 80 ALA N N 126.56 0.05 1 388 . 81 GLU H H 8.56 0.02 1 389 . 81 GLU C C 175.56 0.10 1 390 . 81 GLU CA C 55.63 0.10 1 391 . 81 GLU CB C 29.21 0.10 1 392 . 81 GLU N N 121.07 0.05 1 393 . 82 GLY H H 8.56 0.02 1 394 . 82 GLY C C 174.45 0.10 1 395 . 82 GLY CA C 46.05 0.10 1 396 . 82 GLY N N 110.11 0.05 1 397 . 83 CYS H H 8.26 0.02 1 398 . 83 CYS C C 175.60 0.10 1 399 . 83 CYS CA C 59.32 0.10 1 400 . 83 CYS CB C 28.39 0.10 1 401 . 83 CYS N N 123.96 0.05 1 402 . 84 ASP H H 8.59 0.02 1 403 . 84 ASP C C 174.72 0.10 1 404 . 84 ASP CA C 52.37 0.10 1 405 . 84 ASP CB C 38.33 0.10 1 406 . 84 ASP N N 121.11 0.05 1 407 . 85 ILE H H 8.15 0.02 1 408 . 85 ILE C C 176.41 0.10 1 409 . 85 ILE CA C 62.19 0.10 1 410 . 85 ILE CB C 39.03 0.10 1 411 . 85 ILE N N 120.91 0.05 1 412 . 86 THR H H 8.46 0.02 1 413 . 86 THR C C 174.93 0.10 1 414 . 86 THR CA C 61.56 0.10 1 415 . 86 THR CB C 70.11 0.10 1 416 . 86 THR N N 119.39 0.05 1 417 . 87 ILE H H 8.25 0.02 1 418 . 87 ILE C C 176.85 0.10 1 419 . 87 ILE CA C 61.93 0.10 1 420 . 87 ILE CB C 38.97 0.10 1 421 . 87 ILE N N 124.84 0.05 1 422 . 88 ILE H H 8.46 0.02 1 423 . 88 ILE C C 176.75 0.10 1 424 . 88 ILE CA C 61.95 0.10 1 425 . 88 ILE CB C 38.66 0.10 1 426 . 88 ILE N N 127.21 0.05 1 427 . 89 LEU H H 8.59 0.02 1 428 . 89 LEU C C 177.58 0.10 1 429 . 89 LEU CA C 55.92 0.10 1 430 . 89 LEU CB C 42.22 0.10 1 431 . 89 LEU N N 128.76 0.05 1 432 . 90 SER H H 8.11 0.02 1 433 . 90 SER CA C 59.19 0.10 1 434 . 90 SER CB C 63.80 0.10 1 435 . 90 SER N N 121.35 0.05 1 stop_ save_