data_6033 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR characterisation shows that a b-type variant of Hydrogenobacter thermophilus cytochrome c552 retains its native fold ; _BMRB_accession_number 6033 _BMRB_flat_file_name bmr6033.str _Entry_type original _Submission_date 2003-12-05 _Accession_date 2003-12-05 _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 Wain Rachel . . 2 Redfield Christina . . 3 Smith Lorna J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 249 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-02-12 original author . stop_ _Original_release_date 2004-02-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR analysis shows that a b-type variant of hydrogenobacter thermophilus cytochrome c552 retains its native structure ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14726539 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wain Rachel . . 2 Redfield Christina . . 3 Smith Lorna J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_system_HT-c552 _Saveframe_category molecular_system _Mol_system_name 'C10A/C13A cytochrome c552 from Hydrogenobacter thermphilus' _Abbreviation_common HT-c552 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'C10A/C13A cytochrome c552' $HT-c552 'PROTOPORPHYRIN IX CONTAINING FE' $HEM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HT-c552 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Cytochrome c552 from Hydrogenobacter thermophilus' _Name_variant C10A/C13A _Abbreviation_common HT-c552 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 80 _Mol_residue_sequence ; NEQLAKQKGAMAAHDLKAKK VGPAYADVAKKYAGRKDAVD YLAGKIKKGGSGVWGSVPMP PQNVTDAEAKQLAQWILSIK ; loop_ _Residue_seq_code _Residue_label 1 ASN 2 GLU 3 GLN 4 LEU 5 ALA 6 LYS 7 GLN 8 LYS 9 GLY 10 ALA 11 MET 12 ALA 13 ALA 14 HIS 15 ASP 16 LEU 17 LYS 18 ALA 19 LYS 20 LYS 21 VAL 22 GLY 23 PRO 24 ALA 25 TYR 26 ALA 27 ASP 28 VAL 29 ALA 30 LYS 31 LYS 32 TYR 33 ALA 34 GLY 35 ARG 36 LYS 37 ASP 38 ALA 39 VAL 40 ASP 41 TYR 42 LEU 43 ALA 44 GLY 45 LYS 46 ILE 47 LYS 48 LYS 49 GLY 50 GLY 51 SER 52 GLY 53 VAL 54 TRP 55 GLY 56 SER 57 VAL 58 PRO 59 MET 60 PRO 61 PRO 62 GLN 63 ASN 64 VAL 65 THR 66 ASP 67 ALA 68 GLU 69 ALA 70 LYS 71 GLN 72 LEU 73 ALA 74 GLN 75 TRP 76 ILE 77 LEU 78 SER 79 ILE 80 LYS 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 10134 cytc 100.00 80 97.50 97.50 4.34e-47 BMRB 10135 cytc 100.00 80 97.50 97.50 4.34e-47 BMRB 17053 Cc6 100.00 80 97.50 97.50 4.34e-47 BMRB 5086 c-552 100.00 80 97.50 97.50 4.34e-47 BMRB 5087 c-552 100.00 80 97.50 97.50 4.34e-47 BMRB 5088 c-552 100.00 81 97.50 97.50 4.46e-47 BMRB 5089 c-552 100.00 81 97.50 97.50 4.46e-47 PDB 1AYG "Solution Structure Of Cytochrome C-552, Nmr, 20 Structures" 98.75 80 97.47 97.47 5.98e-46 PDB 1YNR "Crystal Structure Of The Cytochrome C-552 From Hydrogenobacter Thermophilus At 2.0 Resolution" 100.00 80 97.50 97.50 4.34e-47 PDB 2AI5 "Solution Structure Of Cytochrome C552, Determined By Distributed Computing Implementation For Nmr Data" 98.75 80 97.47 97.47 5.98e-46 PDB 3VYM "Dimeric Hydrogenobacter Thermophilus Cytochrome C552" 100.00 80 97.50 97.50 4.34e-47 DBJ BAI69446 "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" 100.00 98 97.50 97.50 3.28e-47 EMBL CAA40902 "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" 100.00 98 97.50 97.50 3.28e-47 GB ADO45379 "cytochrome c class I [Hydrogenobacter thermophilus TK-6]" 100.00 98 97.50 97.50 3.28e-47 REF WP_012963626 "cytochrome C' [Hydrogenobacter thermophilus]" 100.00 98 97.50 97.50 3.28e-47 REF YP_003432647 "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" 100.00 98 97.50 97.50 3.28e-47 REF YP_005511672 "cytochrome c class I [Hydrogenobacter thermophilus TK-6]" 100.00 98 97.50 97.50 3.28e-47 SP P15452 "RecName: Full=Cytochrome c-552; AltName: Full=Cytochrome c552; Flags: Precursor [Hydrogenobacter thermophilus TK-6]" 100.00 98 97.50 97.50 3.28e-47 stop_ save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type non-polymer _Name_common "HEM (PROTOPORPHYRIN IX CONTAINING FE)" _BMRB_code . _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 14:47:45 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? FE FE FE . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA HMA H . 0 . ? HMAA HMAA H . 0 . ? HMAB HMAB H . 0 . ? HAA HAA H . 0 . ? HAAA HAAA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HMB HMB H . 0 . ? HMBA HMBA H . 0 . ? HMBB HMBB H . 0 . ? HAB HAB H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HMC HMC H . 0 . ? HMCA HMCA H . 0 . ? HMCB HMCB H . 0 . ? HAC HAC H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HMD HMD H . 0 . ? HMDA HMDA H . 0 . ? HMDB HMDB H . 0 . ? HAD HAD H . 0 . ? HADA HADA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HHA HHA 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 CHA C1A ? ? DOUB CHA C4D ? ? SING CHA HHA ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? DOUB C1A C2A ? ? SING C1A NA ? ? SING C2A C3A ? ? SING C2A CAA ? ? DOUB C3A C4A ? ? SING C3A CMA ? ? SING C4A NA ? ? SING CMA HMA ? ? SING CMA HMAA ? ? SING CMA HMAB ? ? SING CAA CBA ? ? SING CAA HAA ? ? SING CAA HAAA ? ? SING CBA CGA ? ? SING CBA HBA ? ? SING CBA HBAA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING C1B C2B ? ? SING C1B NB ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B NB ? ? SING CMB HMB ? ? SING CMB HMBA ? ? SING CMB HMBB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING C1C C2C ? ? SING C1C NC ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C4C NC ? ? SING CMC HMC ? ? SING CMC HMCA ? ? SING CMC HMCB ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING C1D C2D ? ? DOUB C1D ND ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING C4D ND ? ? SING CMD HMD ? ? SING CMD HMDA ? ? SING CMD HMDB ? ? SING CAD CBD ? ? SING CAD HAD ? ? SING CAD HADA ? ? SING CBD CGD ? ? SING CBD HBD ? ? SING CBD HBDA ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2A H2A ? ? SING O2D H2D ? ? SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? 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 _Variant _Fraction _Plasmid $HT-c552 'Hydrogenobacter thermophilus' 940 Archaea . Hydrogenobacter thermophilus C10A/C13A cytoplasm pEST202 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 $HT-c552 'recombinant technology' . . . . . 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 $HT-c552 1.0 mM [U-15N] stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Homemade _Model . _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label $sample_1 save_ save_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label $sample_1 save_ save_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _Sample_label $sample_1 save_ save_1H-15N_HMQCJ_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HMQCJ' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HMQCJ' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_sample_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 0.1 na temperature 298 0.5 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N NOESY' '1H-15N TOCSY' '1H-15N HSQC' '1H-15N HMQCJ' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_sample_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'C10A/C13A cytochrome c552' _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 . 1 ASN H H 8.02 0.025 1 2 . 1 ASN HA H 2.26 0.025 1 3 . 1 ASN HB2 H 1.18 0.025 1 4 . 1 ASN N N 112.68 0.025 1 5 . 2 GLU H H 7.80 0.025 1 6 . 2 GLU HA H 3.85 0.025 1 7 . 2 GLU HB2 H 1.97 0.025 1 8 . 2 GLU HB3 H 1.93 0.025 1 9 . 2 GLU N N 118.97 0.025 1 10 . 3 GLN H H 7.90 0.025 1 11 . 3 GLN HA H 3.84 0.025 1 12 . 3 GLN HB2 H 1.79 0.025 1 13 . 3 GLN N N 117.87 0.025 1 14 . 4 LEU H H 8.89 0.025 1 15 . 4 LEU HA H 3.91 0.025 1 16 . 4 LEU HB2 H 1.51 0.025 1 17 . 4 LEU N N 122.53 0.025 1 18 . 5 ALA H H 7.92 0.025 1 19 . 5 ALA HA H 3.90 0.025 1 20 . 5 ALA HB H 1.72 0.025 1 21 . 5 ALA N N 121.12 0.025 1 22 . 6 LYS H H 8.23 0.025 1 23 . 6 LYS HA H 4.07 0.025 1 24 . 6 LYS HB2 H 1.88 0.025 1 25 . 6 LYS N N 118.16 0.025 1 26 . 7 GLN H H 8.45 0.025 1 27 . 7 GLN HA H 4.08 0.025 1 28 . 7 GLN HB2 H 2.33 0.025 1 29 . 7 GLN HB3 H 2.21 0.025 1 30 . 7 GLN N N 122.13 0.025 1 31 . 8 LYS H H 8.90 0.025 1 32 . 8 LYS HA H 4.70 0.025 1 33 . 8 LYS HB2 H 2.44 0.025 1 34 . 8 LYS HB3 H 2.20 0.025 1 35 . 8 LYS N N 115.22 0.025 1 36 . 9 GLY H H 7.83 0.025 1 37 . 9 GLY HA2 H 4.66 0.025 1 38 . 9 GLY HA3 H 4.18 0.025 1 39 . 9 GLY N N 107.05 0.025 1 40 . 10 ALA H H 8.52 0.025 1 41 . 10 ALA HA H 4.18 0.025 1 42 . 10 ALA HB H 1.51 0.025 1 43 . 10 ALA N N 123.62 0.025 1 44 . 11 MET H H 7.80 0.025 1 45 . 11 MET HA H 4.67 0.025 1 46 . 11 MET HB2 H 2.25 0.025 1 47 . 11 MET N N 111.18 0.025 1 48 . 12 ALA H H 7.21 0.025 1 49 . 12 ALA HA H 4.11 0.025 1 50 . 12 ALA HB H 1.45 0.025 1 51 . 12 ALA N N 121.02 0.025 1 52 . 13 ALA H H 6.72 0.025 1 53 . 13 ALA HA H 3.81 0.025 1 54 . 13 ALA HB H 0.08 0.025 1 55 . 13 ALA N N 118.09 0.025 1 56 . 14 HIS H H 7.12 0.025 1 57 . 14 HIS HA H 3.22 0.025 1 58 . 14 HIS HB2 H 0.71 0.025 1 59 . 14 HIS N N 119.30 0.025 1 60 . 15 ASP H H 7.42 0.025 1 61 . 15 ASP HA H 4.33 0.025 1 62 . 15 ASP HB2 H 2.65 0.025 1 63 . 15 ASP HB3 H 1.86 0.025 1 64 . 15 ASP N N 118.92 0.025 1 65 . 16 LEU H H 8.26 0.025 1 66 . 16 LEU HA H 3.66 0.025 1 67 . 16 LEU HB2 H 1.65 0.025 1 68 . 16 LEU N N 120.58 0.025 1 69 . 17 LYS H H 7.95 0.025 1 70 . 17 LYS HA H 4.28 0.025 1 71 . 17 LYS HB2 H 1.65 0.025 1 72 . 17 LYS HB3 H 1.42 0.025 1 73 . 17 LYS N N 113.75 0.025 1 74 . 18 ALA H H 8.12 0.025 1 75 . 18 ALA HA H 4.31 0.025 1 76 . 18 ALA HB H 1.43 0.025 1 77 . 18 ALA N N 124.85 0.025 1 78 . 19 LYS H H 8.30 0.025 1 79 . 19 LYS HA H 3.52 0.025 1 80 . 19 LYS HB2 H 1.52 0.025 1 81 . 19 LYS N N 122.78 0.025 1 82 . 20 LYS H H 7.37 0.025 1 83 . 20 LYS HA H 4.12 0.025 1 84 . 20 LYS HB2 H 0.98 0.025 1 85 . 20 LYS N N 131.11 0.025 1 86 . 21 VAL H H 7.15 0.025 1 87 . 21 VAL HA H 3.82 0.025 1 88 . 21 VAL HB H 1.71 0.025 1 89 . 21 VAL N N 123.70 0.025 1 90 . 22 GLY H H 6.17 0.025 1 91 . 22 GLY HA2 H 3.57 0.025 1 92 . 22 GLY HA3 H -0.01 0.025 1 93 . 22 GLY N N 104.57 0.025 1 94 . 24 ALA H H 8.31 0.025 1 95 . 24 ALA HA H 3.78 0.025 1 96 . 24 ALA HB H 0.56 0.025 1 97 . 24 ALA N N 123.43 0.025 1 98 . 25 TYR H H 7.90 0.025 1 99 . 25 TYR HA H 4.00 0.025 1 100 . 25 TYR HB2 H 2.60 0.025 1 101 . 25 TYR HB3 H 2.28 0.025 1 102 . 25 TYR N N 123.22 0.025 1 103 . 26 ALA H H 8.81 0.025 1 104 . 26 ALA HA H 3.86 0.025 1 105 . 26 ALA HB H 1.24 0.025 1 106 . 26 ALA N N 120.39 0.025 1 107 . 27 ASP H H 6.77 0.025 1 108 . 27 ASP HA H 4.52 0.025 1 109 . 27 ASP HB2 H 2.62 0.025 1 110 . 27 ASP N N 117.91 0.025 1 111 . 28 VAL H H 7.66 0.025 1 112 . 28 VAL HA H 4.00 0.025 1 113 . 28 VAL HB H 2.31 0.025 1 114 . 28 VAL N N 125.29 0.025 1 115 . 29 ALA H H 8.52 0.025 1 116 . 29 ALA HA H 3.94 0.025 1 117 . 29 ALA HB H 1.64 0.025 1 118 . 29 ALA N N 121.95 0.025 1 119 . 30 LYS H H 7.36 0.025 1 120 . 30 LYS HA H 4.07 0.025 1 121 . 30 LYS HB2 H 1.89 0.025 1 122 . 30 LYS HB3 H 1.46 0.025 1 123 . 30 LYS N N 115.86 0.025 1 124 . 31 LYS H H 7.94 0.025 1 125 . 31 LYS HA H 3.78 0.025 1 126 . 31 LYS HB2 H 1.73 0.025 1 127 . 31 LYS N N 121.49 0.025 1 128 . 32 TYR H H 7.43 0.025 1 129 . 32 TYR HA H 4.65 0.025 1 130 . 32 TYR HB2 H 3.53 0.025 1 131 . 32 TYR HB3 H 2.65 0.025 1 132 . 32 TYR N N 113.60 0.025 1 133 . 33 ALA H H 7.39 0.025 1 134 . 33 ALA HA H 4.13 0.025 1 135 . 33 ALA HB H 1.49 0.025 1 136 . 33 ALA N N 124.59 0.025 1 137 . 34 GLY H H 8.78 0.025 1 138 . 34 GLY HA2 H 4.09 0.025 1 139 . 34 GLY HA3 H 3.95 0.025 1 140 . 34 GLY N N 109.34 0.025 1 141 . 35 ARG H H 7.85 0.025 1 142 . 35 ARG HA H 4.52 0.025 1 143 . 35 ARG HB2 H 2.16 0.025 1 144 . 35 ARG HB3 H 2.00 0.025 1 145 . 35 ARG N N 122.59 0.025 1 146 . 36 LYS H H 7.7100 0.025 1 147 . 36 LYS HA H 4.0400 0.025 1 148 . 36 LYS HB2 H 1.8700 0.025 1 149 . 36 LYS N N 120.00 0.025 1 150 . 37 ASP H H 8.7500 0.025 1 151 . 37 ASP HA H 4.9300 0.025 1 152 . 37 ASP HB2 H 3.0500 0.025 1 153 . 37 ASP HB3 H 2.55 0.025 1 154 . 37 ASP N N 118.30 0.025 1 155 . 38 ALA H H 7.4100 0.025 1 156 . 38 ALA HA H 3.8200 0.025 1 157 . 38 ALA HB H 1.6900 0.025 1 158 . 38 ALA N N 121.90 0.025 1 159 . 39 VAL H H 8.4100 0.025 1 160 . 39 VAL HA H 3.4000 0.025 1 161 . 39 VAL HB H 2.0100 0.025 1 162 . 39 VAL N N 117.37 0.025 1 163 . 40 ASP H H 7.7100 0.025 1 164 . 40 ASP HA H 4.2200 0.025 1 165 . 40 ASP HB2 H 2.5400 0.025 1 166 . 40 ASP N N 119.97 0.025 1 167 . 41 TYR H H 8.5200 0.025 1 168 . 41 TYR HA H 4.0400 0.025 1 169 . 41 TYR HB2 H 3.1000 0.025 1 170 . 41 TYR HB3 H 2.62 0.025 1 171 . 41 TYR N N 121.92 0.025 1 172 . 42 LEU H H 8.7600 0.025 1 173 . 42 LEU HA H 3.4900 0.025 1 174 . 42 LEU HB2 H 2.0800 0.025 1 175 . 42 LEU N N 121.05 0.025 1 176 . 43 ALA H H 8.7200 0.025 1 177 . 43 ALA HA H 3.8100 0.025 1 178 . 43 ALA HB H 1.2800 0.025 1 179 . 43 ALA N N 121.88 0.025 1 180 . 44 GLY H H 7.3800 0.025 1 181 . 44 GLY HA2 H 3.6700 0.025 1 182 . 44 GLY HA3 H 3.58 0.025 1 183 . 44 GLY N N 103.65 0.025 1 184 . 45 LYS H H 7.1500 0.025 1 185 . 45 LYS HA H 3.3600 0.025 1 186 . 45 LYS HB2 H 1.5000 0.025 1 187 . 45 LYS HB3 H 1.21 0.025 1 188 . 45 LYS N N 122.12 0.025 1 189 . 46 ILE H H 7.8400 0.025 1 190 . 46 ILE HA H 1.7800 0.025 1 191 . 46 ILE HB H 1.5400 0.025 1 192 . 46 ILE N N 121.01 0.025 1 193 . 47 LYS H H 6.8500 0.025 1 194 . 47 LYS HA H 3.7700 0.025 1 195 . 47 LYS HB2 H 1.6400 0.025 1 196 . 47 LYS HB3 H 1.45 0.025 1 197 . 47 LYS N N 114.62 0.025 1 198 . 48 LYS H H 7.8800 0.025 1 199 . 48 LYS HA H 3.8600 0.025 1 200 . 48 LYS HB2 H 1.5900 0.025 1 201 . 48 LYS HB3 H 1.46 0.025 1 202 . 48 LYS N N 114.36 0.025 1 203 . 49 GLY H H 7.0500 0.025 1 204 . 49 GLY HA2 H 2.9700 0.025 1 205 . 49 GLY HA3 H 1.75 0.025 1 206 . 49 GLY N N 109.18 0.025 1 207 . 50 GLY H H 7.4000 0.025 1 208 . 50 GLY HA2 H 4.1600 0.025 1 209 . 50 GLY HA3 H 3.50 0.025 1 210 . 50 GLY N N 104.23 0.025 1 211 . 51 SER H H 8.3600 0.025 1 212 . 51 SER HA H 4.5100 0.025 1 213 . 51 SER HB2 H 3.7100 0.025 1 214 . 51 SER HB3 H 3.57 0.025 1 215 . 51 SER N N 123.12 0.025 1 216 . 52 GLY H H 7.9900 0.025 1 217 . 52 GLY HA2 H 4.4000 0.025 1 218 . 52 GLY HA3 H 3.92 0.025 1 219 . 52 GLY N N 107.46 0.025 1 220 . 53 VAL H H 10.320 0.025 1 221 . 53 VAL HA H 3.8800 0.025 1 222 . 53 VAL HB H 2.5300 0.025 1 223 . 53 VAL N N 128.20 0.025 1 224 . 54 TRP H H 10.520 0.025 1 225 . 54 TRP HA H 4.6600 0.025 1 226 . 54 TRP HB2 H 3.8400 0.025 1 227 . 54 TRP HB3 H 3.57 0.025 1 228 . 54 TRP N N 123.28 0.025 1 229 . 55 GLY H H 8.0600 0.025 1 230 . 55 GLY HA2 H 4.4800 0.025 1 231 . 55 GLY HA3 H 4.10 0.025 1 232 . 55 GLY N N 110.19 0.025 1 233 . 56 SER H H 8.8600 0.025 1 234 . 56 SER HA H 4.7100 0.025 1 235 . 56 SER N N 113.42 0.025 1 236 . 57 VAL H H 7.7500 0.025 1 237 . 57 VAL HA H 3.5200 0.025 1 238 . 57 VAL HB H 2.2500 0.025 1 239 . 57 VAL N N 126.50 0.025 1 240 . 59 MET H H 8.3800 0.025 1 241 . 59 MET HA H 3.5900 0.025 1 242 . 59 MET HB2 H -0.76000 0.025 1 243 . 59 MET N N 122.76 0.025 1 244 . 62 GLN H H 7.1900 0.025 1 245 . 62 GLN HA H 4.2000 0.025 1 246 . 62 GLN HB2 H 1.8300 0.025 1 247 . 62 GLN HB3 H 1.46 0.025 1 248 . 62 GLN N N 119.98 0.025 1 249 . 63 ASN H H 8.9000 0.025 1 250 . 63 ASN HA H 4.7100 0.025 1 251 . 63 ASN HB2 H 2.9100 0.025 1 252 . 63 ASN HB3 H 2.63 0.025 1 253 . 63 ASN N N 124.03 0.025 1 254 . 64 VAL H H 7.48 0.025 1 255 . 64 VAL HA H 4.85 0.025 1 256 . 64 VAL N N 115.14 0.025 1 257 . 65 THR H H 9.1700 0.025 1 258 . 65 THR HA H 4.4000 0.025 1 259 . 65 THR HB H 4.8400 0.025 1 260 . 65 THR N N 114.41 0.025 1 261 . 66 ASP H H 8.8900 0.025 1 262 . 66 ASP HA H 4.1800 0.025 1 263 . 66 ASP HB2 H 2.5800 0.025 1 264 . 66 ASP HB3 H 1.54 0.025 1 265 . 66 ASP N N 122.17 0.025 1 266 . 67 ALA H H 8.3900 0.025 1 267 . 67 ALA HA H 4.0900 0.025 1 268 . 67 ALA HB H 1.3600 0.025 1 269 . 67 ALA N N 122.07 0.025 1 270 . 68 GLU H H 7.9500 0.025 1 271 . 68 GLU HA H 3.8900 0.025 1 272 . 68 GLU HB2 H 2.4800 0.025 1 273 . 68 GLU N N 120.61 0.025 1 274 . 69 ALA H H 8.8500 0.025 1 275 . 69 ALA HA H 3.9500 0.025 1 276 . 69 ALA HB H 1.5600 0.025 1 277 . 69 ALA N N 122.55 0.025 1 278 . 70 LYS H H 7.8700 0.025 1 279 . 70 LYS HA H 3.8500 0.025 1 280 . 70 LYS HB2 H 1.8300 0.025 1 281 . 70 LYS N N 117.70 0.025 1 282 . 71 GLN H H 8.0500 0.025 1 283 . 71 GLN HA H 4.0900 0.025 1 284 . 71 GLN HB2 H 2.2100 0.025 1 285 . 71 GLN HB3 H 2.06 0.025 1 286 . 71 GLN N N 120.90 0.025 1 287 . 72 LEU H H 8.9300 0.025 1 288 . 72 LEU HA H 4.2500 0.025 1 289 . 72 LEU HB2 H 2.3700 0.025 1 290 . 72 LEU N N 121.19 0.025 1 291 . 73 ALA H H 8.5700 0.025 1 292 . 73 ALA HA H 3.9700 0.025 1 293 . 73 ALA HB H 1.6500 0.025 1 294 . 73 ALA N N 122.97 0.025 1 295 . 74 GLN H H 8.4700 0.025 1 296 . 74 GLN HA H 3.8700 0.025 1 297 . 74 GLN HB2 H 2.3000 0.025 1 298 . 74 GLN N N 115.66 0.025 1 299 . 75 TRP H H 8.0700 0.025 1 300 . 75 TRP HA H 4.3600 0.025 1 301 . 75 TRP HB2 H 3.5300 0.025 1 302 . 75 TRP HB3 H 3.33 0.025 1 303 . 75 TRP N N 120.90 0.025 1 304 . 76 ILE H H 8.8000 0.025 1 305 . 76 ILE HA H 2.4200 0.025 1 306 . 76 ILE HB H 1.5900 0.025 1 307 . 76 ILE N N 124.72 0.025 1 308 . 77 LEU H H 7.7100 0.025 1 309 . 77 LEU HA H 3.8500 0.025 1 310 . 77 LEU HB2 H 1.7700 0.025 1 311 . 77 LEU N N 114.52 0.025 1 312 . 78 SER H H 7.7800 0.025 1 313 . 78 SER HA H 4.3700 0.025 1 314 . 78 SER HB2 H 4.0600 0.025 1 315 . 78 SER HB3 H 3.90 0.025 1 316 . 78 SER N N 116.47 0.025 1 317 . 79 ILE H H 7.1500 0.025 1 318 . 79 ILE HA H 3.5900 0.025 1 319 . 79 ILE HB H 1.6000 0.025 1 320 . 79 ILE N N 126.18 0.025 1 321 . 80 LYS H H 7.7100 0.025 1 322 . 80 LYS HA H 4.1300 0.025 1 323 . 80 LYS HB2 H 1.7500 0.025 1 324 . 80 LYS HB3 H 1.31 0.025 1 325 . 80 LYS N N 133.12 0.025 1 stop_ save_