data_5802 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Backbone Resonance assignments for the water soluble domain of ferric rat liver outer mitochondrial membrane cytochrome b5 ; _BMRB_accession_number 5802 _BMRB_flat_file_name bmr5802.str _Entry_type original _Submission_date 2003-05-19 _Accession_date 2003-05-20 _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 Massiah Michael A. . 2 Altuve Adriana . . 3 Eastman Margaret A. . 4 Caignan Gregori A. . 5 Rivera Mario . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 242 "13C chemical shifts" 359 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-03-22 original author . stop_ _Original_release_date 2007-03-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Mitochondrial and microsomal ferric b5 cytochromes exhibit divergent conformational plasticity in the context of a common fold ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15981997 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Simeonov M. . . 2 Altuve Adriana . . 3 Massiah Michael A. . 4 Wang A. . . 5 Eastman Margaret A. . 6 Benson D. R. . 7 Rivera Mario . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 44 _Journal_issue 26 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9308 _Page_last 9319 _Year 2005 _Details . loop_ _Keyword 'cytochrome b5' mitochondria 'rat liver' NMR stop_ save_ ################################## # Molecular system description # ################################## save_system_OM_b5 _Saveframe_category molecular_system _Mol_system_name 'Outer mitochondrial membrane cytochrome b5' _Abbreviation_common 'OM b5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'omb5 isomer 1' $OM_b5 'omb5 isomer 2' $OM_b5 Heme $HEM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic yes _System_thiol_state 'not present' loop_ _Biological_function 'the reduction of semidehydroascorbate (ascorbate radical)' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_OM_b5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'membrane of mitochondria cytochrome b5' _Abbreviation_common 'OM cyt b5' _Molecular_mass 11000 _Mol_thiol_state 'not present' _Details 'Matches previous conventions of cytochrome b5 sequences.' ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; MDGQGSDPAVTYYRLEEVAK RNTAEETWMVIHGRVYDITR FLSEHPGGEEVLLEQAGADA TESFEDVGHSPDAREMLKQY YIGDVHPNDLKPK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -6 MET 2 -5 ASP 3 -4 GLY 4 -3 GLN 5 -2 GLY 6 -1 SER 7 1 ASP 8 2 PRO 9 3 ALA 10 4 VAL 11 5 THR 12 6 TYR 13 7 TYR 14 8 ARG 15 9 LEU 16 10 GLU 17 11 GLU 18 12 VAL 19 13 ALA 20 14 LYS 21 15 ARG 22 16 ASN 23 17 THR 24 18 ALA 25 19 GLU 26 20 GLU 27 21 THR 28 22 TRP 29 23 MET 30 24 VAL 31 25 ILE 32 26 HIS 33 27 GLY 34 28 ARG 35 29 VAL 36 30 TYR 37 31 ASP 38 32 ILE 39 33 THR 40 34 ARG 41 35 PHE 42 36 LEU 43 37 SER 44 38 GLU 45 39 HIS 46 40 PRO 47 41 GLY 48 42 GLY 49 43 GLU 50 44 GLU 51 45 VAL 52 46 LEU 53 47 LEU 54 48 GLU 55 49 GLN 56 50 ALA 57 51 GLY 58 52 ALA 59 53 ASP 60 54 ALA 61 55 THR 62 56 GLU 63 57 SER 64 58 PHE 65 59 GLU 66 60 ASP 67 61 VAL 68 62 GLY 69 63 HIS 70 64 SER 71 65 PRO 72 66 ASP 73 67 ALA 74 68 ARG 75 69 GLU 76 70 MET 77 71 LEU 78 72 LYS 79 73 GLN 80 74 TYR 81 75 TYR 82 76 ILE 83 77 GLY 84 78 ASP 85 79 VAL 86 80 HIS 87 81 PRO 88 82 ASN 89 83 ASP 90 84 LEU 91 85 LYS 92 86 PRO 93 87 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 PDB 1AWP "Rat Outer Mitochondrial Membrane Cytochrome B5" 98.92 92 97.83 100.00 7.14e-60 PDB 1B5M "Rat Outer Mitochondrial Membrane Cytochrome B5" 90.32 84 100.00 100.00 2.56e-54 PDB 1EUE "Rat Outer Mitochondrial Membrane Cytochrome B5" 92.47 86 97.67 100.00 1.18e-55 PDB 3MUS "2a Resolution Structure Of Rat Type B Cytochrome B5" 92.47 87 100.00 100.00 4.59e-56 PDB 4HIL "1.25a Resolution Structure Of Rat Type B Cytochrome B5" 92.47 87 100.00 100.00 4.59e-56 DBJ BAE38844 "unnamed protein product [Mus musculus]" 69.89 108 98.46 100.00 3.14e-38 EMBL CAA65256 "outer membrane cytochrome b(5) [Rattus norvegicus]" 65.59 104 100.00 100.00 9.43e-36 EMBL CAA73117 "cytochrome b5, mitochondrial isoform [Rattus norvegicus]" 98.92 146 98.91 100.00 8.90e-60 GB AAH72535 "Cytochrome b5 type B (outer mitochondrial membrane) [Rattus norvegicus]" 98.92 146 98.91 100.00 8.90e-60 GB EDL92471 "cytochrome b5 type B, isoform CRA_a [Rattus norvegicus]" 98.92 146 98.91 100.00 8.90e-60 REF NP_085075 "cytochrome b5 type B precursor [Rattus norvegicus]" 98.92 146 98.91 100.00 8.90e-60 SP P04166 "RecName: Full=Cytochrome b5 type B; AltName: Full=Cytochrome b5 outer mitochondrial membrane isoform; Flags: Precursor [Rattus " 98.92 146 98.91 100.00 8.90e-60 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 Fri Jun 10 14:10:54 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 _Organ _Organelle _Fraction _Plasmid $OM_b5 Rat 10116 Eukaryota Metazoa Rattus norvegicus liver mitochondria 'outer membrane' pET11a 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 $OM_b5 '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 $OM_b5 1.0 mM '[U-99% 15N; U-99% 13C]' $HEM 1.0 mM . Na2HPO4 0.0268 M . NaH2PO4 0.0226 M . stop_ save_ ############################ # Computer software used # ############################ save_NMRpipe _Saveframe_category software _Name NMRpipe _Version . loop_ _Task 'data processing' stop_ _Details . save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.0 loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _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_3D-1H-15N_NOESY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-1H-15N NOESY-HSQC' _Sample_label $sample_1 save_ save_3D-1H-15N_HMQC-NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-1H-15N HMQC-NOESY-HSQC' _Sample_label $sample_1 save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label $sample_1 save_ save_3D-HNHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNHA _Sample_label $sample_1 save_ save_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D-1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-1H-15N NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-1H-15N HMQC-NOESY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _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 7.0 0.1 pH temperature 303 0.5 K 'ionic strength' 0.1 0.02 M pressure 760 1 mmHg 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 external indirect cylindrical external parallel 1.0 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 external indirect . . . 0.251449530 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 external 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_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'omb5 isomer 1' _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 MET H H 9.45 0.02 1 2 . 1 MET CA C 61.52 0.05 1 3 . 1 MET N N 127.4 0.1 1 4 . 3 GLY C C 178.95 0.05 1 5 . 4 GLN HA H 4.29 0.02 1 6 . 4 GLN C C 176.64 0.05 1 7 . 5 GLY H H 8.47 0.02 1 8 . 5 GLY C C 174.07 0.05 1 9 . 5 GLY CA C 45.01 0.05 1 10 . 5 GLY N N 110.3 0.1 1 11 . 6 SER H H 8.12 0.02 1 12 . 6 SER C C 172.91 0.05 1 13 . 6 SER CA C 58.19 0.05 1 14 . 6 SER CB C 64.06 0.05 1 15 . 6 SER N N 115.3 0.1 1 16 . 7 ASP H H 8.07 0.02 1 17 . 7 ASP HA H 4.75 0.02 1 18 . 7 ASP CA C 52.05 0.05 1 19 . 7 ASP CB C 42.73 0.05 1 20 . 7 ASP N N 121.9 0.1 1 21 . 8 PRO C C 176.59 0.05 1 22 . 8 PRO CA C 63.40 0.05 1 23 . 8 PRO CB C 32.14 0.05 1 24 . 9 ALA H H 8.34 0.02 1 25 . 9 ALA HA H 4.88 0.02 1 26 . 9 ALA C C 177.24 0.05 1 27 . 9 ALA CA C 52.56 0.05 1 28 . 9 ALA CB C 19.17 0.05 1 29 . 9 ALA N N 123.6 0.1 1 30 . 10 VAL H H 7.68 0.02 1 31 . 10 VAL HA H 3.96 0.02 1 32 . 10 VAL C C 174.92 0.05 1 33 . 10 VAL CA C 61.62 0.05 1 34 . 10 VAL CB C 33.77 0.05 1 35 . 10 VAL N N 120.5 0.1 1 36 . 11 THR H H 8.22 0.02 1 37 . 11 THR HA H 5.54 0.02 1 38 . 11 THR C C 172.19 0.05 1 39 . 11 THR CA C 62.46 0.05 1 40 . 11 THR CB C 69.76 0.05 1 41 . 11 THR N N 123.2 0.1 1 42 . 12 TYR H H 8.21 0.02 1 43 . 12 TYR HA H 5.54 0.02 1 44 . 12 TYR C C 176.08 0.05 1 45 . 12 TYR CA C 55.79 0.05 1 46 . 12 TYR CB C 41.70 0.05 1 47 . 12 TYR N N 123.7 0.1 1 48 . 13 TYR H H 8.58 0.02 1 49 . 13 TYR HA H 4.86 0.02 1 50 . 13 TYR C C 176.12 0.05 1 51 . 13 TYR CA C 57.48 0.05 1 52 . 13 TYR CB C 42.54 0.05 1 53 . 13 TYR N N 117.4 0.1 1 54 . 14 ARG H H 9.41 0.02 1 55 . 14 ARG HA H 4.75 0.02 1 56 . 14 ARG C C 179.26 0.05 1 57 . 14 ARG CA C 54.3 0.05 1 58 . 14 ARG CB C 30.01 0.05 1 59 . 14 ARG N N 121.5 0.1 1 60 . 15 LEU H H 9.68 0.02 1 61 . 15 LEU HA H 3.91 0.02 1 62 . 15 LEU C C 180.21 0.05 1 63 . 15 LEU CA C 58.58 0.05 1 64 . 15 LEU CB C 40.63 0.05 1 65 . 15 LEU N N 125.7 0.1 1 66 . 16 GLU H H 8.96 0.02 1 67 . 16 GLU HA H 4.04 0.02 1 68 . 16 GLU C C 178.14 0.05 1 69 . 16 GLU CA C 59.05 0.05 1 70 . 16 GLU CB C 29.47 0.05 1 71 . 16 GLU N N 117.4 0.1 1 72 . 17 GLU H H 7.22 0.02 1 73 . 17 GLU HA H 4.01 0.02 1 74 . 17 GLU C C 179.37 0.05 1 75 . 17 GLU CA C 58.46 0.05 1 76 . 17 GLU CB C 30.03 0.05 1 77 . 17 GLU N N 116.7 0.1 1 78 . 18 VAL H H 7.66 0.02 1 79 . 18 VAL HA H 3.66 0.02 1 80 . 18 VAL C C 177.21 0.05 1 81 . 18 VAL CA C 65.64 0.05 1 82 . 18 VAL CB C 31.61 0.05 1 83 . 18 VAL N N 121.6 0.1 1 84 . 19 ALA H H 7.71 0.02 1 85 . 19 ALA HA H 4.49 0.02 1 86 . 19 ALA C C 178.46 0.05 1 87 . 19 ALA CA C 53.79 0.05 1 88 . 19 ALA CB C 18.51 0.05 1 89 . 19 ALA N N 116.9 0.1 1 90 . 20 LYS H H 6.56 0.02 1 91 . 20 LYS HA H 4.02 0.02 1 92 . 20 LYS C C 176.79 0.05 1 93 . 20 LYS CA C 56.71 0.05 1 94 . 20 LYS CB C 32.50 0.05 1 95 . 20 LYS N N 112.2 0.1 1 96 . 21 ARG H H 7.55 0.02 1 97 . 21 ARG HA H 4.31 0.02 1 98 . 21 ARG C C 175.13 0.05 1 99 . 21 ARG CA C 56.92 0.05 1 100 . 21 ARG CB C 28.08 0.05 1 101 . 21 ARG N N 125.2 0.1 1 102 . 22 ASN H H 7.47 0.02 1 103 . 22 ASN HA H 4.57 0.02 1 104 . 22 ASN C C 174.83 0.05 1 105 . 22 ASN CA C 51.91 0.05 1 106 . 22 ASN CB C 38.37 0.05 1 107 . 22 ASN N N 115.3 0.1 1 108 . 23 THR H H 7.63 0.02 1 109 . 23 THR HA H 4.76 0.02 1 110 . 23 THR C C 175.11 0.05 1 111 . 23 THR CA C 59.60 0.05 1 112 . 23 THR CB C 73.24 0.05 1 113 . 23 THR N N 108.9 0.1 1 114 . 24 ALA H H 8.96 0.02 1 115 . 24 ALA HA H 4.07 0.02 1 116 . 24 ALA C C 176.55 0.05 1 117 . 24 ALA CA C 53.84 0.05 1 118 . 24 ALA CB C 18.55 0.05 1 119 . 24 ALA N N 121.7 0.1 1 120 . 25 GLU H H 7.63 0.02 1 121 . 25 GLU HA H 4.03 0.02 1 122 . 25 GLU C C 177.21 0.05 1 123 . 25 GLU CA C 58.46 0.05 1 124 . 25 GLU CB C 30.40 0.05 1 125 . 25 GLU N N 114.3 0.1 1 126 . 26 GLU H H 6.77 0.02 1 127 . 26 GLU HA H 4.42 0.02 1 128 . 26 GLU C C 173.75 0.05 1 129 . 26 GLU CA C 57.42 0.05 1 130 . 26 GLU CB C 30.18 0.05 1 131 . 26 GLU N N 117.7 0.1 1 132 . 27 THR H H 9.35 0.02 1 133 . 27 THR HA H 4.22 0.02 1 134 . 27 THR C C 173.04 0.05 1 135 . 27 THR CA C 62.54 0.05 1 136 . 27 THR CB C 69.65 0.05 1 137 . 27 THR N N 126.4 0.1 1 138 . 28 TRP H H 8.66 0.02 1 139 . 28 TRP HA H 6.30 0.02 1 140 . 28 TRP C C 175.98 0.05 1 141 . 28 TRP CA C 52.64 0.05 1 142 . 28 TRP CB C 33.92 0.05 1 143 . 28 TRP N N 125.7 0.1 1 144 . 29 MET H H 8.56 0.02 1 145 . 29 MET HA H 4.22 0.02 1 146 . 29 MET C C 173.28 0.05 1 147 . 29 MET CA C 55.68 0.05 1 148 . 29 MET CB C 37.09 0.05 1 149 . 29 MET N N 116.4 0.1 1 150 . 30 VAL H H 8.09 0.02 1 151 . 30 VAL HA H 5.07 0.02 1 152 . 30 VAL C C 174.85 0.05 1 153 . 30 VAL CA C 60.23 0.05 1 154 . 30 VAL CB C 33.39 0.05 1 155 . 30 VAL N N 123.7 0.1 1 156 . 31 ILE H H 8.44 0.02 1 157 . 31 ILE HA H 4.04 0.02 1 158 . 31 ILE C C 177.10 0.05 1 159 . 31 ILE CA C 59.57 0.05 1 160 . 31 ILE CB C 40.52 0.05 1 161 . 31 ILE N N 123.8 0.1 1 162 . 32 HIS H H 9.77 0.02 1 163 . 32 HIS HA H 4.23 0.02 1 164 . 32 HIS C C 176.04 0.05 1 165 . 32 HIS CA C 57.94 0.05 1 166 . 32 HIS CB C 29.08 0.05 1 167 . 32 HIS N N 128.8 0.1 1 168 . 33 GLY H H 8.51 0.02 1 169 . 33 GLY HA2 H 4.08 0.02 1 170 . 33 GLY HA3 H 3.44 0.02 1 171 . 33 GLY C C 173.19 0.05 1 172 . 33 GLY CA C 46.33 0.05 1 173 . 33 GLY N N 102.5 0.1 1 174 . 34 ARG H H 7.74 0.02 1 175 . 34 ARG HA H 4.93 0.02 1 176 . 34 ARG C C 171.78 0.05 1 177 . 34 ARG CA C 55.24 0.05 1 178 . 34 ARG CB C 33.76 0.05 1 179 . 34 ARG N N 121.1 0.1 1 180 . 35 VAL H H 9.05 0.02 1 181 . 35 VAL HA H 3.89 0.02 1 182 . 35 VAL C C 173.09 0.05 1 183 . 35 VAL CA C 61.72 0.05 1 184 . 35 VAL CB C 32.25 0.05 1 185 . 35 VAL N N 120.7 0.1 1 186 . 36 TYR H H 8.42 0.02 1 187 . 36 TYR HA H 4.56 0.02 1 188 . 36 TYR C C 174.45 0.05 1 189 . 36 TYR CA C 56.61 0.05 1 190 . 36 TYR CB C 41.03 0.05 1 191 . 36 TYR N N 124.4 0.1 1 192 . 37 ASP H H 8.39 0.02 1 193 . 37 ASP HA H 5.15 0.02 1 194 . 37 ASP C C 178.17 0.05 1 195 . 37 ASP CA C 53.06 0.05 1 196 . 37 ASP CB C 40.99 0.05 1 197 . 37 ASP N N 120.3 0.1 1 198 . 38 ILE H H 8.22 0.02 1 199 . 38 ILE HA H 4.28 0.02 1 200 . 38 ILE C C 176.13 0.05 1 201 . 38 ILE CA C 60.06 0.05 1 202 . 38 ILE CB C 38.64 0.05 1 203 . 38 ILE N N 115.1 0.1 1 204 . 39 THR H H 8.74 0.02 1 205 . 39 THR HA H 3.89 0.02 1 206 . 39 THR C C 177.13 0.05 1 207 . 39 THR CA C 68.32 0.05 1 208 . 39 THR CB C 69.85 0.05 1 209 . 39 THR N N 122.6 0.1 1 210 . 40 ARG H H 9.10 0.02 1 211 . 40 ARG HA H 4.53 0.02 1 212 . 40 ARG C C 176.40 0.05 1 213 . 40 ARG CA C 57.62 0.05 1 214 . 40 ARG CB C 30.07 0.05 1 215 . 40 ARG N N 116.5 0.1 1 216 . 41 PHE H H 8.14 0.02 1 217 . 41 PHE HA H 4.95 0.02 1 218 . 41 PHE C C 176.40 0.05 1 219 . 41 PHE CA C 57.35 0.05 1 220 . 41 PHE CB C 41.15 0.05 1 221 . 41 PHE N N 119.6 0.1 1 222 . 42 LEU H H 7.59 0.02 1 223 . 42 LEU HA H 4.68 0.02 1 224 . 42 LEU C C 178.70 0.05 1 225 . 42 LEU CA C 60.43 0.05 1 226 . 42 LEU CB C 43.05 0.05 1 227 . 42 LEU N N 118.5 0.1 1 228 . 43 SER H H 8.51 0.02 1 229 . 43 SER HA H 5.00 0.02 1 230 . 43 SER C C 175.32 0.05 1 231 . 43 SER CA C 60.48 0.05 1 232 . 43 SER CB C 63.78 0.05 1 233 . 43 SER N N 108.1 0.1 1 234 . 44 GLU H H 8.23 0.02 1 235 . 44 GLU HA H 4.80 0.02 1 236 . 44 GLU C C 177.94 0.05 1 237 . 44 GLU CA C 55.67 0.05 1 238 . 44 GLU CB C 31.65 0.05 1 239 . 44 GLU N N 120.1 0.1 1 240 . 45 HIS H H 8.61 0.02 1 241 . 45 HIS HA H 6.12 0.02 1 242 . 45 HIS CA C 63.97 0.05 1 243 . 45 HIS CB C 21.19 0.05 1 244 . 45 HIS N N 119.7 0.1 1 245 . 47 GLY C C 176.68 0.05 1 246 . 48 GLY H H 10.85 0.02 1 247 . 48 GLY HA2 H 6.32 0.02 1 248 . 48 GLY HA3 H 6.01 0.02 1 249 . 48 GLY C C 177.35 0.05 1 250 . 48 GLY CA C 46.94 0.05 1 251 . 48 GLY N N 113.0 0.1 1 252 . 49 GLU H H 10.19 0.02 1 253 . 49 GLU HA H 5.82 0.02 1 254 . 49 GLU C C 179.14 0.05 1 255 . 49 GLU CA C 59.70 0.05 1 256 . 49 GLU CB C 31.87 0.05 1 257 . 49 GLU N N 120.6 0.1 1 258 . 50 GLU H H 9.70 0.02 1 259 . 50 GLU HA H 4.24 0.02 1 260 . 50 GLU C C 180.22 0.05 1 261 . 50 GLU CA C 62.06 0.05 1 262 . 50 GLU CB C 29.11 0.05 1 263 . 50 GLU N N 123.6 0.1 1 264 . 51 VAL H H 9.30 0.02 1 265 . 51 VAL HA H 3.91 0.02 1 266 . 51 VAL C C 176.91 0.05 1 267 . 51 VAL CA C 63.85 0.05 1 268 . 51 VAL CB C 31.42 0.05 1 269 . 51 VAL N N 111.0 0.1 1 270 . 52 LEU H H 7.18 0.02 1 271 . 52 LEU HA H 2.66 0.02 1 272 . 52 LEU C C 177.78 0.05 1 273 . 52 LEU CA C 56.00 0.05 1 274 . 52 LEU CB C 41.39 0.05 1 275 . 52 LEU N N 116.6 0.1 1 276 . 53 LEU H H 8.00 0.02 1 277 . 53 LEU HA H 3.72 0.02 1 278 . 53 LEU C C 180.27 0.05 1 279 . 53 LEU CA C 57.51 0.05 1 280 . 53 LEU CB C 41.29 0.05 1 281 . 53 LEU N N 117.7 0.1 1 282 . 54 GLU H H 7.83 0.02 1 283 . 54 GLU HA H 3.90 0.02 1 284 . 54 GLU C C 177.03 0.05 1 285 . 54 GLU CA C 58.69 0.05 1 286 . 54 GLU CB C 30.10 0.05 1 287 . 54 GLU N N 118.0 0.1 1 288 . 55 GLN H H 6.33 0.02 1 289 . 55 GLN HA H 4.06 0.02 1 290 . 55 GLN C C 172.94 0.05 1 291 . 55 GLN CA C 53.67 0.05 1 292 . 55 GLN CB C 28.83 0.05 1 293 . 55 GLN N N 113.3 0.1 1 294 . 56 ALA H H 6.67 0.02 1 295 . 56 ALA HA H 3.64 0.02 1 296 . 56 ALA C C 177.80 0.05 1 297 . 56 ALA CA C 53.17 0.05 1 298 . 56 ALA CB C 19.71 0.05 1 299 . 56 ALA N N 120.8 0.1 1 300 . 57 GLY H H 9.24 0.02 1 301 . 57 GLY HA2 H 3.63 0.02 1 302 . 57 GLY HA3 H 2.58 0.02 1 303 . 57 GLY C C 172.21 0.05 1 304 . 57 GLY CA C 45.59 0.05 1 305 . 57 GLY N N 111.4 0.1 1 306 . 58 ALA H H 7.43 0.02 1 307 . 58 ALA HA H 4.42 0.02 1 308 . 58 ALA C C 174.98 0.05 1 309 . 58 ALA CA C 50.26 0.05 1 310 . 58 ALA CB C 21.85 0.05 1 311 . 58 ALA N N 121.4 0.1 1 312 . 59 ASP H H 7.86 0.02 1 313 . 59 ASP HA H 4.74 0.02 1 314 . 59 ASP C C 175.89 0.05 1 315 . 59 ASP CA C 53.38 0.05 1 316 . 59 ASP CB C 40.00 0.05 1 317 . 59 ASP N N 115.6 0.1 1 318 . 60 ALA H H 8.44 0.02 1 319 . 60 ALA HA H 4.23 0.02 1 320 . 60 ALA C C 176.13 0.05 1 321 . 60 ALA CA C 50.33 0.05 1 322 . 60 ALA CB C 19.59 0.05 1 323 . 60 ALA N N 132.0 0.1 1 324 . 61 THR H H 8.23 0.02 1 325 . 61 THR HA H 3.03 0.02 1 326 . 61 THR C C 175.08 0.05 1 327 . 61 THR CA C 68.89 0.05 1 328 . 61 THR CB C 69.06 0.05 1 329 . 61 THR N N 117.2 0.1 1 330 . 62 GLU H H 8.40 0.02 1 331 . 62 GLU HA H 3.90 0.02 1 332 . 62 GLU C C 178.71 0.05 1 333 . 62 GLU CA C 60.15 0.05 1 334 . 62 GLU CB C 28.96 0.05 1 335 . 62 GLU N N 118.5 0.1 1 336 . 63 SER H H 7.52 0.02 1 337 . 63 SER HA H 3.78 0.02 1 338 . 63 SER C C 175.02 0.05 1 339 . 63 SER CA C 61.51 0.05 1 340 . 63 SER CB C 62.21 0.05 1 341 . 63 SER N N 115.0 0.1 1 342 . 64 PHE H H 7.82 0.02 1 343 . 64 PHE HA H 3.22 0.02 1 344 . 64 PHE C C 180.17 0.05 1 345 . 64 PHE CA C 62.55 0.05 1 346 . 64 PHE CB C 40.02 0.05 1 347 . 64 PHE N N 120.3 0.1 1 348 . 65 GLU H H 8.82 0.02 1 349 . 65 GLU HA H 5.65 0.02 1 350 . 65 GLU C C 180.57 0.05 1 351 . 65 GLU CA C 59.03 0.05 1 352 . 65 GLU CB C 29.77 0.05 1 353 . 65 GLU N N 118.4 0.1 1 354 . 66 ASP H H 9.03 0.02 1 355 . 66 ASP HA H 4.75 0.02 1 356 . 66 ASP C C 178.95 0.05 1 357 . 66 ASP CA C 57.77 0.05 1 358 . 66 ASP CB C 41.30 0.05 1 359 . 66 ASP N N 122.9 0.1 1 360 . 67 VAL H H 8.15 0.02 1 361 . 67 VAL HA H 4.29 0.02 1 362 . 67 VAL C C 177.73 0.05 1 363 . 67 VAL CA C 65.19 0.05 1 364 . 67 VAL CB C 34.05 0.05 1 365 . 67 VAL N N 115.6 0.1 1 366 . 68 GLY H H 8.97 0.02 1 367 . 68 GLY HA2 H 5.05 0.02 1 368 . 68 GLY HA3 H 4.96 0.02 1 369 . 68 GLY C C 176.92 0.05 1 370 . 68 GLY CA C 47.71 0.05 1 371 . 68 GLY N N 108.4 0.1 1 372 . 69 HIS H H 10.68 0.02 1 373 . 69 HIS HA H 7.19 0.02 1 374 . 69 HIS C C 178.28 0.05 1 375 . 69 HIS CA C 82.22 0.05 1 376 . 69 HIS CB C 17.80 0.05 1 377 . 69 HIS N N 119.2 0.1 1 378 . 70 SER H H 11.66 0.02 1 379 . 70 SER HA H 5.21 0.02 1 380 . 70 SER CA C 59.12 0.05 1 381 . 70 SER CB C 63.10 0.05 1 382 . 70 SER N N 127.5 0.1 1 383 . 71 PRO C C 179.91 0.05 1 384 . 71 PRO CA C 66.14 0.05 1 385 . 71 PRO CB C 32.20 0.05 1 386 . 72 ASP H H 7.95 0.02 1 387 . 72 ASP HA H 4.47 0.02 1 388 . 72 ASP C C 179.07 0.05 1 389 . 72 ASP CA C 57.64 0.05 1 390 . 72 ASP CB C 40.23 0.05 1 391 . 72 ASP N N 117.6 0.1 1 392 . 73 ALA H H 8.68 0.02 1 393 . 73 ALA HA H 4.03 0.02 1 394 . 73 ALA C C 179.92 0.05 1 395 . 73 ALA CA C 56.24 0.05 1 396 . 73 ALA CB C 20.39 0.05 1 397 . 73 ALA N N 125.1 0.1 1 398 . 74 ARG H H 8.67 0.02 1 399 . 74 ARG HA H 4.73 0.02 1 400 . 74 ARG C C 179.61 0.05 1 401 . 74 ARG CA C 60.19 0.05 1 402 . 74 ARG CB C 30.12 0.05 1 403 . 74 ARG N N 115.9 0.1 1 404 . 75 GLU H H 8.33 0.02 1 405 . 75 GLU HA H 4.30 0.02 1 406 . 75 GLU C C 179.77 0.05 1 407 . 75 GLU CA C 58.91 0.05 1 408 . 75 GLU CB C 29.53 0.05 1 409 . 75 GLU N N 121.2 0.1 1 410 . 76 MET H H 8.11 0.02 1 411 . 76 MET HA H 4.07 0.02 1 412 . 76 MET C C 177.66 0.05 1 413 . 76 MET CA C 58.80 0.05 1 414 . 76 MET CB C 33.55 0.05 1 415 . 76 MET N N 120.3 0.1 1 416 . 77 LEU H H 7.60 0.02 1 417 . 77 LEU HA H 3.77 0.02 1 418 . 77 LEU C C 178.10 0.05 1 419 . 77 LEU CA C 58.38 0.05 1 420 . 77 LEU CB C 41.62 0.05 1 421 . 77 LEU N N 117.0 0.1 1 422 . 78 LYS H H 7.24 0.02 1 423 . 78 LYS HA H 4.08 0.02 1 424 . 78 LYS C C 179.11 0.05 1 425 . 78 LYS CA C 60.09 0.05 1 426 . 78 LYS CB C 32.80 0.05 1 427 . 78 LYS N N 113.8 0.1 1 428 . 79 GLN H H 7.58 0.02 1 429 . 79 GLN HA H 4.04 0.02 1 430 . 79 GLN C C 176.46 0.05 1 431 . 79 GLN CA C 57.42 0.05 1 432 . 79 GLN CB C 28.21 0.05 1 433 . 79 GLN N N 115.1 0.1 1 434 . 80 TYR H H 7.83 0.02 1 435 . 80 TYR HA H 4.83 0.02 1 436 . 80 TYR C C 174.37 0.05 1 437 . 80 TYR CA C 57.79 0.05 1 438 . 80 TYR CB C 38.77 0.05 1 439 . 80 TYR N N 117.3 0.1 1 440 . 81 TYR H H 7.23 0.02 1 441 . 81 TYR HA H 3.87 0.02 1 442 . 81 TYR C C 176.16 0.05 1 443 . 81 TYR CA C 59.26 0.05 1 444 . 81 TYR CB C 39.44 0.05 1 445 . 81 TYR N N 122.3 0.1 1 446 . 82 ILE H H 8.12 0.02 1 447 . 82 ILE HA H 4.33 0.02 1 448 . 82 ILE C C 174.99 0.05 1 449 . 82 ILE CA C 61.14 0.05 1 450 . 82 ILE CB C 40.61 0.05 1 451 . 82 ILE N N 119.5 0.1 1 452 . 83 GLY H H 6.18 0.02 1 453 . 83 GLY HA2 H 3.95 0.02 1 454 . 83 GLY HA3 H 3.70 0.02 1 455 . 83 GLY C C 169.71 0.05 1 456 . 83 GLY CA C 45.60 0.05 1 457 . 83 GLY N N 109.4 0.1 1 458 . 84 ASP H H 8.51 0.02 1 459 . 84 ASP HA H 5.34 0.02 1 460 . 84 ASP C C 176.07 0.05 1 461 . 84 ASP CA C 53.21 0.05 1 462 . 84 ASP CB C 43.15 0.05 1 463 . 84 ASP N N 119.4 0.1 1 464 . 85 VAL H H 7.79 0.02 1 465 . 85 VAL HA H 4.14 0.02 1 466 . 85 VAL C C 175.10 0.05 1 467 . 85 VAL CA C 63.50 0.05 1 468 . 85 VAL CB C 32.08 0.05 1 469 . 85 VAL N N 120.5 0.1 1 470 . 86 HIS H H 8.27 0.02 1 471 . 86 HIS HA H 3.83 0.02 1 472 . 86 HIS CA C 56.57 0.05 1 473 . 86 HIS CB C 32.73 0.05 1 474 . 86 HIS N N 127.7 0.1 1 475 . 87 PRO C C 179.06 0.05 1 476 . 87 PRO CA C 65.07 0.05 1 477 . 87 PRO CB C 32.22 0.05 1 478 . 88 ASN H H 10.90 0.02 1 479 . 88 ASN HA H 4.52 0.02 1 480 . 88 ASN C C 176.72 0.05 1 481 . 88 ASN CA C 55.54 0.05 1 482 . 88 ASN CB C 37.88 0.05 1 483 . 88 ASN N N 119.3 0.1 1 484 . 89 ASP H H 8.36 0.02 1 485 . 89 ASP HA H 4.82 0.02 1 486 . 89 ASP C C 176.15 0.05 1 487 . 89 ASP CA C 54.83 0.05 1 488 . 89 ASP CB C 41.93 0.05 1 489 . 89 ASP N N 118.0 0.1 1 490 . 90 LEU H H 7.17 0.02 1 491 . 90 LEU HA H 4.35 0.02 1 492 . 90 LEU C C 176.62 0.05 1 493 . 90 LEU CA C 54.85 0.05 1 494 . 90 LEU CB C 42.54 0.05 1 495 . 90 LEU N N 120.3 0.1 1 496 . 91 LYS H H 7.94 0.02 1 497 . 91 LYS HA H 4.61 0.02 1 498 . 91 LYS CA C 54.28 0.05 1 499 . 91 LYS CB C 32.58 0.05 1 500 . 91 LYS N N 122.9 0.1 1 501 . 92 PRO C C 176.16 0.05 1 502 . 92 PRO CA C 63.40 0.05 1 503 . 92 PRO CB C 32.15 0.05 1 504 . 93 LYS H H 7.98 0.02 1 505 . 93 LYS HA H 4.14 0.02 1 506 . 93 LYS CA C 57.88 0.05 1 507 . 93 LYS CB C 33.80 0.05 1 508 . 93 LYS N N 126.7 0.1 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'omb5 isomer 2' _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 . 25 GLU C C 177.24 0.05 1 2 . 26 GLU H H 6.81 0.02 1 3 . 26 GLU HA H 4.44 0.02 1 4 . 26 GLU C C 173.76 0.05 1 5 . 26 GLU CA C 57.37 0.05 1 6 . 26 GLU CB C 30.26 0.05 1 7 . 26 GLU N N 117.8 0.1 1 8 . 27 THR H H 9.29 0.02 1 9 . 27 THR HA H 4.23 0.02 1 10 . 27 THR C C 173.04 0.05 1 11 . 27 THR CA C 62.50 0.05 1 12 . 27 THR CB C 69.66 0.05 1 13 . 27 THR N N 126.5 0.1 1 14 . 28 TRP H H 8.62 0.02 1 15 . 28 TRP HA H 6.32 0.02 1 16 . 28 TRP C C 176.07 0.05 1 17 . 28 TRP CA C 52.67 0.05 1 18 . 28 TRP CB C 33.80 0.05 1 19 . 28 TRP N N 125.5 0.1 1 20 . 29 MET H H 8.61 0.02 1 21 . 29 MET HA H 4.28 0.02 1 22 . 29 MET CA C 55.73 0.05 1 23 . 29 MET CB C 36.58 0.05 1 24 . 29 MET N N 115.9 0.1 1 25 . 30 VAL C C 174.93 0.05 1 26 . 31 ILE H H 8.56 0.02 1 27 . 31 ILE HA H 4.12 0.02 1 28 . 31 ILE C C 177.10 0.05 1 29 . 31 ILE CA C 59.90 0.05 1 30 . 31 ILE CB C 41.00 0.05 1 31 . 31 ILE N N 123.9 0.1 1 32 . 32 HIS H H 9.77 0.02 1 33 . 32 HIS CA C 57.93 0.05 1 34 . 32 HIS N N 129.1 0.1 1 35 . 37 ASP C C 178.06 0.05 1 36 . 38 ILE H H 8.31 0.02 1 37 . 38 ILE HA H 4.23 0.02 1 38 . 38 ILE CA C 60.20 0.05 1 39 . 38 ILE CB C 38.60 0.05 1 40 . 38 ILE N N 115.4 0.1 1 41 . 39 THR C C 177.24 0.05 1 42 . 40 ARG H H 9.18 0.02 1 43 . 40 ARG HA H 4.49 0.02 1 44 . 40 ARG C C 176.40 0.05 1 45 . 40 ARG CA C 57.86 0.05 1 46 . 40 ARG CB C 30.11 0.05 1 47 . 40 ARG N N 116.4 0.1 1 48 . 41 PHE H H 8.07 0.02 1 49 . 41 PHE HA H 5.00 0.02 1 50 . 41 PHE CA C 57.16 0.05 1 51 . 41 PHE CB C 40.95 0.05 1 52 . 41 PHE N N 119.5 0.1 1 53 . 44 GLU C C 177.85 0.05 1 54 . 45 HIS H H 8.54 0.02 1 55 . 45 HIS HA H 5.93 0.02 1 56 . 45 HIS CA C 63.95 0.05 1 57 . 45 HIS CB C 21.43 0.05 1 58 . 45 HIS N N 119.5 0.1 1 59 . 47 GLY C C 176.43 0.05 1 60 . 48 GLY H H 10.79 0.02 1 61 . 48 GLY HA2 H 6.30 0.02 1 62 . 48 GLY HA3 H 5.99 0.02 1 63 . 48 GLY CA C 46.94 0.05 1 64 . 48 GLY N N 113.1 0.1 1 65 . 50 GLU C C 180.25 0.05 1 66 . 51 VAL H H 9.41 0.02 1 67 . 51 VAL HA H 3.99 0.02 1 68 . 51 VAL C C 176.95 0.05 1 69 . 51 VAL CA C 64.17 0.05 1 70 . 51 VAL CB C 31.27 0.05 1 71 . 51 VAL N N 112.0 0.1 1 72 . 52 LEU H H 7.15 0.02 1 73 . 52 LEU HA H 2.76 0.02 1 74 . 52 LEU C C 177.99 0.05 1 75 . 52 LEU CA C 55.92 0.05 1 76 . 52 LEU CB C 41.27 0.05 1 77 . 52 LEU N N 116.2 0.1 1 78 . 53 LEU H H 8.21 0.02 1 79 . 53 LEU HA H 3.76 0.02 1 80 . 53 LEU C C 180.15 0.05 1 81 . 53 LEU CA C 57.63 0.05 1 82 . 53 LEU CB C 41.29 0.05 1 83 . 53 LEU N N 118.2 0.1 1 84 . 54 GLU H H 7.80 0.02 1 85 . 54 GLU HA H 3.89 0.02 1 86 . 54 GLU C C 177.19 0.05 1 87 . 54 GLU CA C 58.59 0.05 1 88 . 54 GLU CB C 30.09 0.05 1 89 . 54 GLU N N 117.7 0.1 1 90 . 55 GLN H H 6.38 0.02 1 91 . 55 GLN HA H 4.05 0.02 1 92 . 55 GLN C C 172.90 0.05 1 93 . 55 GLN CA C 53.78 0.05 1 94 . 55 GLN CB C 29.01 0.05 1 95 . 55 GLN N N 113.7 0.1 1 96 . 56 ALA H H 6.70 0.02 1 97 . 56 ALA C C 177.81 0.05 1 98 . 56 ALA CA C 53.28 0.05 1 99 . 56 ALA CB C 19.71 0.05 1 100 . 56 ALA N N 120.8 0.1 1 101 . 57 GLY H H 9.18 0.02 1 102 . 57 GLY HA2 H 3.61 0.02 1 103 . 57 GLY HA3 H 2.68 0.02 1 104 . 57 GLY C C 172.31 0.05 1 105 . 57 GLY CA C 45.59 0.05 1 106 . 57 GLY N N 111.1 0.1 1 107 . 58 ALA H H 7.37 0.02 1 108 . 58 ALA HA H 4.42 0.02 1 109 . 58 ALA C C 175.33 0.05 1 110 . 58 ALA CA C 50.33 0.05 1 111 . 58 ALA CB C 21.90 0.05 1 112 . 58 ALA N N 121.1 0.1 1 113 . 59 ASP H H 7.93 0.02 1 114 . 59 ASP HA H 4.73 0.02 1 115 . 59 ASP C C 175.70 0.05 1 116 . 59 ASP CA C 53.73 0.05 1 117 . 59 ASP CB C 39.79 0.05 1 118 . 59 ASP N N 115.6 0.1 1 119 . 60 ALA H H 8.66 0.02 1 120 . 60 ALA HA H 4.22 0.02 1 121 . 60 ALA CA C 50.39 0.05 1 122 . 60 ALA CB C 20.75 0.05 1 123 . 60 ALA N N 132.3 0.1 1 124 . 61 THR C C 175.15 0.05 1 125 . 62 GLU H H 8.46 0.02 1 126 . 62 GLU HA H 3.92 0.02 1 127 . 62 GLU CA C 60.21 0.05 1 128 . 62 GLU CB C 28.96 0.05 1 129 . 62 GLU N N 119.0 0.1 1 130 . 63 SER C C 175.18 0.05 1 131 . 64 PHE H H 7.78 0.02 1 132 . 64 PHE HA H 2.79 0.02 1 133 . 64 PHE CA C 62.34 0.05 1 134 . 64 PHE CB C 40.02 0.05 1 135 . 64 PHE N N 120.2 0.1 1 136 . 65 GLU C C 180.61 0.05 1 137 . 66 ASP H H 9.17 0.02 1 138 . 66 ASP HA H 4.77 0.02 1 139 . 66 ASP CA C 57.95 0.05 1 140 . 66 ASP CB C 41.37 0.05 1 141 . 66 ASP N N 123.1 0.1 1 142 . 68 GLY C C 176.73 0.05 1 143 . 69 HIS H H 10.42 0.02 1 144 . 69 HIS C C 177.99 0.05 1 145 . 69 HIS CA C 83.23 0.05 1 146 . 69 HIS N N 118.8 0.1 1 147 . 70 SER H H 11.62 0.02 1 148 . 70 SER HA H 5.19 0.02 1 149 . 70 SER CA C 59.13 0.05 1 150 . 70 SER CB C 63.11 0.05 1 151 . 70 SER N N 127.2 0.1 1 152 . 71 PRO C C 179.92 0.05 1 153 . 71 PRO CA C 66.01 0.05 1 154 . 71 PRO CB C 32.20 0.05 1 155 . 72 ASP H H 7.90 0.02 1 156 . 72 ASP HA H 4.43 0.02 1 157 . 72 ASP C C 179.23 0.05 1 158 . 72 ASP CA C 57.55 0.05 1 159 . 72 ASP CB C 40.20 0.05 1 160 . 72 ASP N N 117.4 0.1 1 161 . 73 ALA H H 8.76 0.02 1 162 . 73 ALA HA H 4.24 0.02 1 163 . 73 ALA C C 179.82 0.05 1 164 . 73 ALA CA C 56.31 0.05 1 165 . 73 ALA CB C 21.08 0.05 1 166 . 73 ALA N N 125.1 0.1 1 167 . 74 ARG H H 8.55 0.02 1 168 . 74 ARG HA H 4.69 0.02 1 169 . 74 ARG C C 179.60 0.05 1 170 . 74 ARG CA C 60.19 0.05 1 171 . 74 ARG CB C 30.22 0.05 1 172 . 74 ARG N N 115.9 0.1 1 173 . 75 GLU H H 8.37 0.02 1 174 . 75 GLU HA H 4.33 0.02 1 175 . 75 GLU C C 179.60 0.05 1 176 . 75 GLU CA C 58.86 0.05 1 177 . 75 GLU CB C 29.65 0.05 1 178 . 75 GLU N N 121.2 0.1 1 179 . 76 MET H H 8.06 0.02 1 180 . 76 MET HA H 4.07 0.02 1 181 . 76 MET C C 177.33 0.05 1 182 . 76 MET CA C 58.80 0.05 1 183 . 76 MET CB C 33.37 0.05 1 184 . 76 MET N N 119.8 0.1 1 185 . 77 LEU H H 7.47 0.02 1 186 . 77 LEU HA H 3.64 0.02 1 187 . 77 LEU C C 177.85 0.05 1 188 . 77 LEU CA C 58.14 0.05 1 189 . 77 LEU CB C 41.58 0.05 1 190 . 77 LEU N N 116.5 0.1 1 191 . 78 LYS H H 7.19 0.02 1 192 . 78 LYS HA H 4.04 0.02 1 193 . 78 LYS C C 179.19 0.05 1 194 . 78 LYS CA C 59.87 0.05 1 195 . 78 LYS CB C 32.76 0.05 1 196 . 78 LYS N N 113.3 0.1 1 197 . 79 GLN H H 7.59 0.02 1 198 . 79 GLN HA H 4.04 0.02 1 199 . 79 GLN C C 176.54 0.05 1 200 . 79 GLN CA C 57.46 0.05 1 201 . 79 GLN CB C 28.21 0.05 1 202 . 79 GLN N N 115.5 0.1 1 203 . 80 TYR H H 7.65 0.02 1 204 . 80 TYR HA H 4.86 0.02 1 205 . 80 TYR C C 174.36 0.05 1 206 . 80 TYR CA C 57.65 0.05 1 207 . 80 TYR CB C 38.81 0.05 1 208 . 80 TYR N N 116.7 0.1 1 209 . 81 TYR H H 7.19 0.02 1 210 . 81 TYR HA H 3.82 0.02 1 211 . 81 TYR CA C 59.29 0.05 1 212 . 81 TYR CB C 39.41 0.05 1 213 . 81 TYR N N 122.3 0.1 1 stop_ save_