data_5351 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone HN, N, Ca, Cb and CO assignments of unfolded ACBP ; _BMRB_accession_number 5351 _BMRB_flat_file_name bmr5351.str _Entry_type original _Submission_date 2002-04-23 _Accession_date 2002-04-23 _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 Poulsen Flemming M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 80 "13C chemical shifts" 223 "15N chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-01-29 original author . stop_ _Original_release_date 2003-01-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Transient Structure Formation in Unfolded Acyl-coenzyme A-binding Protein Observed by Site-directed Spin Labelling ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12441112 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Teilum Kaare . . 2 Kragelund Birthe B. . 3 Poulsen Flemming M. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 324 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 349 _Page_last 357 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_system_ACBP _Saveframe_category molecular_system _Mol_system_name 'acyl-coenzyme A binding protein' _Abbreviation_common ACBP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ACBP $ACBP MTN $MTN stop_ _System_molecular_weight . _System_physical_state denatured _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ACBP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'acyl-coenzyme A binding protein' _Name_variant I86C _Abbreviation_common ACBP _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; SQAEFDKAAEEVKHLKTKPA DEEMLFIYSHYKQATVGDIN TERPGMLDFKGKAKWDAWNE LKGTSKEDAMKAYIDKVEEL KKKYGC ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLN 3 ALA 4 GLU 5 PHE 6 ASP 7 LYS 8 ALA 9 ALA 10 GLU 11 GLU 12 VAL 13 LYS 14 HIS 15 LEU 16 LYS 17 THR 18 LYS 19 PRO 20 ALA 21 ASP 22 GLU 23 GLU 24 MET 25 LEU 26 PHE 27 ILE 28 TYR 29 SER 30 HIS 31 TYR 32 LYS 33 GLN 34 ALA 35 THR 36 VAL 37 GLY 38 ASP 39 ILE 40 ASN 41 THR 42 GLU 43 ARG 44 PRO 45 GLY 46 MET 47 LEU 48 ASP 49 PHE 50 LYS 51 GLY 52 LYS 53 ALA 54 LYS 55 TRP 56 ASP 57 ALA 58 TRP 59 ASN 60 GLU 61 LEU 62 LYS 63 GLY 64 THR 65 SER 66 LYS 67 GLU 68 ASP 69 ALA 70 MET 71 LYS 72 ALA 73 TYR 74 ILE 75 ASP 76 LYS 77 VAL 78 GLU 79 GLU 80 LEU 81 LYS 82 LYS 83 LYS 84 TYR 85 GLY 86 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 16419 ACBP 98.84 86 100.00 100.00 2.01e-53 BMRB 2049 "acyl-coenzyme A binding protein" 98.84 86 100.00 100.00 2.01e-53 BMRB 2050 "acyl-coenzyme A binding protein" 98.84 86 100.00 100.00 2.01e-53 PDB 1ACA "Three-Dimensional Structure Of The Complex Between Acyl-Coenzyme A Binding Protein And Palmitoyl-Coenzyme A" 98.84 86 100.00 100.00 2.01e-53 PDB 1HB6 "Structure Of Bovine Acyl-Coa Binding Protein In Orthorhombic Crystal Form" 98.84 86 100.00 100.00 2.01e-53 PDB 1HB8 "Structure Of Bovine Acyl-Coa Binding Protein In Tetragonal Crystal Form" 98.84 86 100.00 100.00 2.01e-53 PDB 1NTI "Rdc-Refined Nmr Structure Of Bovine Acyl-Coenzyme A Binding Protein, Acbp" 98.84 86 100.00 100.00 2.01e-53 PDB 1NVL "Rdc-Refined Nmr Structure Of Bovine Acyl-Coenzyme A Binding Protein, Acbp, In Complex With Palmitoyl-Coenzyme A" 98.84 86 100.00 100.00 2.01e-53 PDB 2ABD "The Three-Dimensional Structure Of Acyl-Coenzyme A Binding Protein From Bovine Liver. Structural Refinement Using Heteronuclear" 98.84 86 100.00 100.00 2.01e-53 EMBL CAA44618 "acyl-CoA-binding protein /diazepam-binding inhibitor [synthetic construct]" 98.84 87 100.00 100.00 1.69e-53 GB AAA30495 "endozepine precursor [Bos taurus]" 98.84 87 100.00 100.00 1.69e-53 GB AAI14182 "Diazepam binding inhibitor (GABA receptor modulator, acyl-Coenzyme A binding protein) [Bos taurus]" 98.84 87 100.00 100.00 1.69e-53 GB AIM41257 "acyl-CoA-binding protein [Bubalus bubalis]" 98.84 87 98.82 98.82 1.57e-52 GB ELR45212 "Acyl-CoA-binding protein, partial [Bos mutus]" 96.51 84 100.00 100.00 8.16e-52 REF NP_001106792 "acyl-CoA-binding protein [Bos taurus]" 98.84 87 100.00 100.00 1.69e-53 REF XP_004004799 "PREDICTED: acyl-CoA-binding protein [Ovis aries]" 98.84 87 97.65 98.82 2.57e-52 REF XP_005896385 "PREDICTED: acyl-CoA-binding protein-like [Bos mutus]" 98.84 87 98.82 98.82 1.70e-52 REF XP_005910864 "PREDICTED: acyl-CoA-binding protein [Bos mutus]" 98.84 87 100.00 100.00 1.69e-53 REF XP_006040065 "PREDICTED: acyl-CoA-binding protein-like [Bubalus bubalis]" 98.84 87 100.00 100.00 1.69e-53 SP P07107 "RecName: Full=Acyl-CoA-binding protein; Short=ACBP; AltName: Full=Diazepam-binding inhibitor; Short=DBI; AltName: Full=Endozepi" 98.84 87 100.00 100.00 1.69e-53 TPG DAA32604 "TPA: acyl-CoA-binding protein [Bos taurus]" 98.84 87 100.00 100.00 1.69e-53 stop_ save_ ############# # Ligands # ############# save_MTN _Saveframe_category ligand _Mol_type non-polymer _Name_common "MTN (S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate)" _BMRB_code . _PDB_code MTN _Molecular_mass 264.385 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 14 14:53:34 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O1 O1 O . 0 . ? N1 N1 N . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? S1 S1 S . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? H2 H2 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? H73 H73 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H93 H93 H . 0 . ? S2 S2 S . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? C12 C12 C . 0 . ? H4 H4 H . 0 . ? H1 H1 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O1 N1 ? ? SING N1 C1 ? ? SING N1 C5 ? ? SING C1 C2 ? ? SING C1 C8 ? ? SING C1 C9 ? ? DOUB C2 C3 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 C5 ? ? SING C4 S1 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C5 C6 ? ? SING C5 C7 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C6 H63 ? ? SING C7 H71 ? ? SING C7 H72 ? ? SING C7 H73 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C9 H93 ? ? SING S1 S2 ? ? DOUB S2 O2 ? ? DOUB S2 O3 ? ? SING S2 C12 ? ? SING C12 H4 ? ? SING C12 H1 ? ? SING C12 H3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ACBP cow 9913 Eukaryota . Bos taurus 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 $ACBP 'recombinant technology' E.coli . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Saveframe_category sample _Sample_type solution` _Details 'The sample contained 1.9 M guanidinium chloride to unfold the protein' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ACBP 1.5 mM '[U-13C; U-15N]' 'guanidinium chloride' 1.9 M 'natural abundance' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $Sample_1 save_ save_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $Sample_1 save_ save_HN(CA)CO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $Sample_1 save_ save_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $Sample_1 save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $Sample_1 save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $Sample_1 save_ save_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $Sample_1 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 HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Experimental_Conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.3 0.1 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.00 external direct cylindrical external_to_the_sample parallel_to_Bo $entry_citation $entry_citation 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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $Sample_1 stop_ _Sample_conditions_label $Experimental_Conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name ACBP _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 ALA H H 8.50 . 1 2 . 3 ALA N N 125.35 . 1 3 . 3 ALA CA C 53.02 . 1 4 . 3 ALA C C 177.87 . 1 5 . 3 ALA CB C 19.42 . 1 6 . 4 GLU H H 8.33 . 1 7 . 4 GLU N N 119.80 . 1 8 . 4 GLU CA C 56.97 . 1 9 . 4 GLU C C 176.43 . 1 10 . 4 GLU CB C 30.28 . 1 11 . 5 PHE H H 8.15 . 1 12 . 5 PHE N N 120.24 . 1 13 . 5 PHE CA C 57.88 . 1 14 . 5 PHE C C 175.62 . 1 15 . 5 PHE CB C 39.79 . 1 16 . 6 ASP H H 8.36 . 1 17 . 6 ASP N N 122.04 . 1 18 . 6 ASP CA C 54.43 . 1 19 . 6 ASP C C 176.25 . 1 20 . 6 ASP CB C 41.29 . 1 21 . 7 LYS H H 8.21 . 1 22 . 7 LYS N N 122.13 . 1 23 . 7 LYS CA C 56.99 . 1 24 . 7 LYS C C 176.76 . 1 25 . 7 LYS CB C 33.10 . 1 26 . 8 ALA H H 8.33 . 1 27 . 8 ALA N N 124.45 . 1 28 . 8 ALA CA C 53.00 . 1 29 . 8 ALA C C 177.97 . 1 30 . 8 ALA CB C 19.21 . 1 31 . 9 ALA H H 8.17 . 1 32 . 9 ALA N N 122.76 . 1 33 . 9 ALA C C 178.17 . 1 34 . 9 ALA CA C 53.00 . 1 35 . 9 ALA CB C 19.30 . 1 36 . 10 GLU H H 8.30 . 1 37 . 10 GLU N N 119.43 . 1 38 . 10 GLU CA C 56.87 . 1 39 . 10 GLU C C 176.73 . 1 40 . 10 GLU CB C 30.33 . 1 41 . 11 GLU H H 8.38 . 1 42 . 11 GLU N N 121.72 . 1 43 . 11 GLU CA C 56.84 . 1 44 . 11 GLU C C 176.64 . 1 45 . 11 GLU CB C 30.33 . 1 46 . 12 VAL H H 8.12 . 1 47 . 12 VAL N N 121.12 . 1 48 . 12 VAL CA C 62.68 . 1 49 . 12 VAL C C 176.19 . 1 50 . 12 VAL CB C 32.74 . 1 51 . 13 LYS H H 8.31 . 1 52 . 13 LYS N N 124.40 . 1 53 . 13 LYS CA C 56.61 . 1 54 . 13 LYS C C 176.44 . 1 55 . 13 LYS CB C 33.19 . 1 56 . 14 HIS H H 8.53 . 1 57 . 14 HIS N N 119.77 . 1 58 . 14 HIS CA C 55.27 . 1 59 . 14 HIS C C 174.38 . 1 60 . 14 HIS CB C 29.18 . 1 61 . 15 LEU H H 8.35 . 1 62 . 15 LEU N N 123.90 . 1 63 . 15 LEU C C 177.38 . 1 64 . 15 LEU CA C 55.42 . 1 65 . 15 LEU CB C 42.69 . 1 66 . 16 LYS H H 8.52 . 1 67 . 16 LYS N N 122.79 . 1 68 . 16 LYS CA C 56.62 . 1 69 . 16 LYS C C 176.77 . 1 70 . 16 LYS CB C 33.15 . 1 71 . 17 THR H H 8.16 . 1 72 . 17 THR N N 115.74 . 1 73 . 17 THR CA C 61.79 . 1 74 . 17 THR C C 174.23 . 1 75 . 17 THR CB C 70.23 . 1 76 . 18 LYS H H 8.47 . 1 77 . 18 LYS N N 125.19 . 1 78 . 18 LYS CA C 54.52 . 1 79 . 18 LYS C C 174.56 . 1 80 . 18 LYS CB C 32.74 . 1 81 . 20 ALA H H 8.52 . 1 82 . 20 ALA N N 124.19 . 1 83 . 20 ALA CA C 52.96 . 1 84 . 20 ALA C C 177.87 . 1 85 . 20 ALA CB C 19.43 . 1 86 . 21 ASP H H 8.35 . 1 87 . 21 ASP N N 119.28 . 1 88 . 21 ASP CA C 54.78 . 1 89 . 21 ASP C C 176.68 . 1 90 . 21 ASP CB C 41.19 . 1 91 . 22 GLU H H 8.40 . 1 92 . 22 GLU CA C 57.39 . 1 93 . 22 GLU C C 176.94 . 1 94 . 22 GLU N N 120.72 . 1 95 . 23 GLU H H 8.39 . 1 96 . 23 GLU N N 120.81 . 1 97 . 23 GLU CA C 57.33 . 1 98 . 23 GLU C C 176.94 . 1 99 . 24 MET H H 8.27 . 1 100 . 24 MET N N 120.30 . 1 101 . 24 MET CA C 56.01 . 1 102 . 24 MET C C 176.30 . 1 103 . 24 MET CB C 32.75 . 1 104 . 25 LEU H H 8.10 . 1 105 . 25 LEU N N 122.02 . 1 106 . 25 LEU C C 177.45 . 1 107 . 25 LEU CA C 55.87 . 1 108 . 25 LEU CB C 42.43 . 1 109 . 26 PHE H H 8.18 . 1 110 . 26 PHE N N 120.68 . 1 111 . 26 PHE CA C 58.38 . 1 112 . 26 PHE C C 176.07 . 1 113 . 26 PHE CB C 39.55 . 1 114 . 27 ILE H H 7.94 . 1 115 . 27 ILE N N 121.28 . 1 116 . 27 ILE CA C 61.96 . 1 117 . 27 ILE C C 176.25 . 1 118 . 27 ILE CB C 38.68 . 1 119 . 28 TYR H H 8.15 . 1 120 . 28 TYR N N 122.57 . 1 121 . 28 TYR CA C 58.30 . 1 122 . 28 TYR C C 178.67 . 1 123 . 28 TYR CB C 38.77 . 1 124 . 29 SER H H 8.17 . 1 125 . 29 SER N N 116.09 . 1 126 . 29 SER CA C 58.79 . 1 127 . 29 SER C C 174.50 . 1 128 . 29 SER CB C 64.01 . 1 129 . 30 HIS H H 8.38 . 1 130 . 30 HIS N N 120.08 . 1 131 . 30 HIS CA C 55.86 . 1 132 . 30 HIS C C 174.29 . 1 133 . 30 HIS CB C 28.98 . 1 134 . 31 TYR H H 8.16 . 1 135 . 31 TYR N N 121.04 . 1 136 . 31 TYR CA C 58.34 . 1 137 . 31 TYR C C 175.75 . 1 138 . 31 TYR CB C 38.97 . 1 139 . 32 LYS H H 8.27 . 1 140 . 32 LYS N N 123.39 . 1 141 . 32 LYS CA C 56.58 . 1 142 . 32 LYS C C 176.25 . 1 143 . 32 LYS CB C 33.20 . 1 144 . 33 GLN H H 8.34 . 1 145 . 33 GLN N N 121.79 . 1 146 . 33 GLN CA C 56.13 . 1 147 . 33 GLN C C 175.78 . 1 148 . 33 GLN CB C 29.70 . 1 149 . 34 ALA H H 8.43 . 1 150 . 34 ALA N N 125.54 . 1 151 . 34 ALA CA C 52.84 . 1 152 . 34 ALA C C 177.88 . 1 153 . 34 ALA CB C 19.61 . 1 154 . 35 THR H H 8.24 . 1 155 . 35 THR N N 113.74 . 1 156 . 35 THR CA C 61.80 . 1 157 . 35 THR C C 174.74 . 1 158 . 35 THR CB C 70.20 . 1 159 . 36 VAL H H 8.20 . 1 160 . 36 VAL N N 121.99 . 1 161 . 36 VAL CA C 62.73 . 1 162 . 36 VAL C C 176.54 . 1 163 . 36 VAL CB C 33.10 . 1 164 . 37 GLY H H 8.46 . 1 165 . 37 GLY N N 112.19 . 1 166 . 37 GLY CA C 45.33 . 1 167 . 37 GLY C C 173.76 . 1 168 . 38 ASP H H 8.30 . 1 169 . 38 ASP N N 120.89 . 1 170 . 38 ASP CA C 54.34 . 1 171 . 38 ASP C C 176.48 . 1 172 . 38 ASP CB C 41.47 . 1 173 . 39 ILE H H 8.17 . 1 174 . 39 ILE N N 120.39 . 1 175 . 39 ILE CA C 61.68 . 1 176 . 39 ILE C C 176.10 . 1 177 . 39 ILE CB C 39.06 . 1 178 . 40 ASN H H 8.59 . 1 179 . 40 ASN N N 122.06 . 1 180 . 40 ASN CA C 53.62 . 1 181 . 40 ASN C C 175.55 . 1 182 . 40 ASN CB C 39.12 . 1 183 . 41 THR H H 8.11 . 1 184 . 41 THR N N 114.26 . 1 185 . 41 THR CA C 62.18 . 1 186 . 41 THR C C 174.58 . 1 187 . 41 THR CB C 69.79 . 1 188 . 42 GLU H H 8.41 . 1 189 . 42 GLU N N 123.05 . 1 190 . 42 GLU CA C 56.63 . 1 191 . 42 GLU C C 176.14 . 1 192 . 42 GLU CB C 30.32 . 1 193 . 43 ARG H H 8.33 . 1 194 . 43 ARG N N 122.82 . 1 195 . 43 ARG CA C 54.16 . 1 196 . 43 ARG C C 174.19 . 1 197 . 43 ARG CB C 30.36 . 1 198 . 45 GLY H H 8.59 . 1 199 . 45 GLY N N 109.47 . 1 200 . 45 GLY CA C 45.58 . 1 201 . 45 GLY C C 174.45 . 1 202 . 46 MET H H 8.19 . 1 203 . 46 MET N N 119.75 . 1 204 . 46 MET CA C 55.99 . 1 205 . 46 MET C C 176.45 . 1 206 . 46 MET CB C 33.08 . 1 207 . 47 LEU H H 8.28 . 1 208 . 47 LEU N N 122.44 . 1 209 . 47 LEU CA C 55.45 . 1 210 . 47 LEU C C 176.95 . 1 211 . 47 LEU CB C 42.38 . 1 212 . 48 ASP H H 8.25 . 1 213 . 48 ASP N N 120.57 . 1 214 . 48 ASP CA C 54.18 . 1 215 . 48 ASP C C 175.89 . 1 216 . 48 ASP CB C 41.33 . 1 217 . 49 PHE H H 8.15 . 1 218 . 49 PHE N N 120.64 . 1 219 . 49 PHE CA C 58.14 . 1 220 . 49 PHE C C 175.95 . 1 221 . 49 PHE CB C 39.62 . 1 222 . 50 LYS H H 8.33 . 1 223 . 50 LYS N N 122.92 . 1 224 . 50 LYS CA C 56.73 . 1 225 . 50 LYS C C 176.98 . 1 226 . 50 LYS CB C 33.02 . 1 227 . 51 GLY H H 8.04 . 1 228 . 51 GLY N N 109.56 . 1 229 . 51 GLY CA C 45.59 . 1 230 . 51 GLY C C 174.09 . 1 231 . 52 LYS H H 8.20 . 1 232 . 52 LYS N N 121.27 . 1 233 . 52 LYS CA C 56.62 . 1 234 . 52 LYS C C 176.57 . 1 235 . 52 LYS CB C 33.33 . 1 236 . 53 ALA H H 8.38 . 1 237 . 53 ALA N N 124.95 . 1 238 . 53 ALA CA C 52.87 . 1 239 . 53 ALA C C 178.04 . 1 240 . 53 ALA CB C 19.35 . 1 241 . 54 LYS H H 8.19 . 1 242 . 54 LYS N N 120.44 . 1 243 . 54 LYS CA C 56.94 . 1 244 . 54 LYS C C 176.65 . 1 245 . 54 LYS CB C 33.05 . 1 246 . 55 TRP H H 8.04 . 1 247 . 55 TRP N N 121.22 . 1 248 . 55 TRP CA C 57.60 . 1 249 . 55 TRP C C 176.17 . 1 250 . 55 TRP CB C 29.75 . 1 251 . 57 ALA H H 7.97 . 1 252 . 57 ALA N N 123.51 . 1 253 . 57 ALA CA C 53.21 . 1 254 . 57 ALA C C 177.96 . 1 255 . 57 ALA CB C 19.13 . 1 256 . 58 TRP H H 8.08 . 1 257 . 58 TRP N N 119.41 . 1 258 . 58 TRP CA C 58.17 . 1 259 . 58 TRP C C 176.48 . 1 260 . 58 TRP CB C 29.50 . 1 261 . 59 ASN H H 8.08 . 1 262 . 59 ASN CA C 53.79 . 1 263 . 59 ASN C C 175.32 . 1 264 . 59 ASN CB C 38.97 . 1 265 . 59 ASN N N 119.33 . 1 266 . 60 GLU H H 8.17 . 1 267 . 60 GLU N N 120.47 . 1 268 . 60 GLU C C 176.58 . 1 269 . 60 GLU CA C 57.02 . 1 270 . 61 LEU H H 8.13 . 1 271 . 61 LEU N N 122.01 . 1 272 . 61 LEU CA C 55.50 . 1 273 . 61 LEU C C 177.57 . 1 274 . 61 LEU CB C 42.26 . 1 275 . 62 LYS H H 8.21 . 1 276 . 62 LYS N N 121.60 . 1 277 . 62 LYS CA C 56.72 . 1 278 . 62 LYS CB C 33.21 . 1 279 . 62 LYS C C 177.26 . 1 280 . 63 GLY H H 8.45 . 1 281 . 63 GLY N N 110.07 . 1 282 . 63 GLY CA C 45.65 . 1 283 . 63 GLY C C 174.49 . 1 284 . 64 THR H H 8.13 . 1 285 . 64 THR N N 113.35 . 1 286 . 64 THR CA C 61.87 . 1 287 . 64 THR C C 174.91 . 1 288 . 64 THR CB C 70.24 . 1 289 . 65 SER H H 8.56 . 1 290 . 65 SER N N 118.64 . 1 291 . 65 SER CA C 58.67 . 1 292 . 65 SER C C 175.09 . 1 293 . 65 SER CB C 64.16 . 1 294 . 66 LYS H H 8.52 . 1 295 . 66 LYS N N 123.69 . 1 296 . 66 LYS CA C 57.48 . 1 297 . 66 LYS C C 177.28 . 1 298 . 66 LYS CB C 32.90 . 1 299 . 67 GLU H H 8.45 . 1 300 . 67 GLU N N 120.80 . 1 301 . 67 GLU C C 177.03 . 1 302 . 67 GLU CA C 57.58 . 1 303 . 67 GLU CB C 30.02 . 1 304 . 68 ASP H H 8.30 . 1 305 . 68 ASP N N 120.90 . 1 306 . 68 ASP CA C 55.20 . 1 307 . 68 ASP C C 176.87 . 1 308 . 68 ASP CB C 41.31 . 1 309 . 69 ALA H H 8.21 . 1 310 . 69 ALA N N 124.03 . 1 311 . 69 ALA CA C 53.53 . 1 312 . 69 ALA C C 178.59 . 1 313 . 69 ALA CB C 19.31 . 1 314 . 70 MET H H 8.28 . 1 315 . 70 MET N N 118.37 . 1 316 . 70 MET CA C 56.37 . 1 317 . 70 MET C C 176.94 . 1 318 . 70 MET CB C 32.78 . 1 319 . 71 LYS H H 8.12 . 1 320 . 71 LYS N N 121.49 . 1 321 . 71 LYS CA C 57.41 . 1 322 . 71 LYS CB C 33.03 . 1 323 . 71 LYS C C 176.65 . 1 324 . 73 TYR H H 8.08 . 1 325 . 73 TYR N N 119.46 . 1 326 . 73 TYR CA C 58.93 . 1 327 . 74 ILE H H 8.06 . 1 328 . 74 ILE N N 121.84 . 1 329 . 74 ILE CA C 61.99 . 1 330 . 75 ASP H H 8.34 . 1 331 . 75 ASP N N 122.99 . 1 332 . 75 ASP CA C 55.15 . 1 333 . 75 ASP CB C 41.24 . 1 334 . 75 ASP C C 176.74 . 1 335 . 76 LYS H H 8.16 . 1 336 . 76 LYS N N 121.64 . 1 337 . 76 LYS CA C 57.37 . 1 338 . 76 LYS C C 177.38 . 1 339 . 77 VAL H H 8.17 . 1 340 . 77 VAL N N 120.91 . 1 341 . 77 VAL CA C 64.26 . 1 342 . 77 VAL C C 177.12 . 1 343 . 77 VAL CB C 32.45 . 1 344 . 78 GLU H H 8.43 . 1 345 . 78 GLU N N 122.47 . 1 346 . 78 GLU C C 177.53 . 1 347 . 79 GLU H H 8.28 . 1 348 . 79 GLU N N 121.04 . 1 349 . 79 GLU C C 177.48 . 1 350 . 79 GLU CA C 57.66 . 1 351 . 79 GLU CB C 29.99 . 1 352 . 80 LEU H H 8.20 . 1 353 . 80 LEU N N 122.06 . 1 354 . 80 LEU C C 178.04 . 1 355 . 80 LEU CB C 42.34 . 1 356 . 80 LEU CA C 56.37 . 1 357 . 81 LYS H H 8.26 . 1 358 . 81 LYS N N 120.85 . 1 359 . 81 LYS CA C 57.74 . 1 360 . 81 LYS C C 177.59 . 1 361 . 81 LYS CB C 32.91 . 1 362 . 82 LYS H H 8.09 . 1 363 . 82 LYS N N 121.04 . 1 364 . 82 LYS C C 177.23 . 1 365 . 82 LYS CA C 57.35 . 1 366 . 82 LYS CB C 32.95 . 1 367 . 83 LYS H H 8.20 . 1 368 . 83 LYS N N 121.58 . 1 369 . 83 LYS C C 176.80 . 1 370 . 84 TYR H H 8.21 . 1 371 . 84 TYR N N 119.12 . 1 372 . 84 TYR CA C 58.21 . 1 373 . 84 TYR C C 176.33 . 1 374 . 84 TYR CB C 39.24 . 1 375 . 85 GLY H H 8.28 . 1 376 . 85 GLY N N 110.30 . 1 377 . 85 GLY CA C 45.85 . 1 378 . 85 GLY C C 173.64 . 1 379 . 86 CYS H H 8.06 . 1 380 . 86 CYS N N 123.21 . 1 381 . 86 CYS CA C 57.10 . 1 382 . 86 CYS C C 179.10 . 1 383 . 86 CYS CB C 42.85 . 1 stop_ save_