data_5745 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of bovine cytochrome b5 ; _BMRB_accession_number 5745 _BMRB_flat_file_name bmr5745.str _Entry_type original _Submission_date 2003-03-18 _Accession_date 2003-03-18 _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 Muskett Frederick W. . 2 Whitford David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 424 "13C chemical shifts" 307 "15N chemical shifts" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-11-05 update BMRB 'complete the entry citation' 2003-12-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The solution structure of bovine ferricytochrome b5 determined using heteronuclear NMR methods' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8613986 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Muskett Frederick W. . 2 Whitford David . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 258 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 172 _Page_last 189 _Year 1996 _Details . loop_ _Keyword cytochrome 'tertiary structure' 'triple resonance NMR' stop_ save_ ################################## # Molecular system description # ################################## save_system_cytochrome_b5 _Saveframe_category molecular_system _Mol_system_name 'bovine microsomal cytochrome b5' _Abbreviation_common 'cytochrome b5' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cytochrome b5 monomer' $Cyt-b5 HEM_ox $HEM stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic yes _System_thiol_state 'not present' loop_ _Biological_function 'electron transfer protein' 'component of the microsomal fatty acyl desaturase system' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Cyt-b5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Cytochrome b5' _Name_variant 'Ala1-Ser104 variant' _Abbreviation_common Cyt-b5 _Molecular_mass 11795 _Mol_thiol_state 'not present' _Details 'Mass of protein component without heme' ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; AEESSKAVKYYTLEEIQKHN NSKSTWLILHYKVYDLTKFL EEHPGGEEVLREQAGGDATE NFEDVGHSTDARELSKTFII GELHPDDRSKITKPSESIIT TIDS ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 3 GLU 4 SER 5 SER 6 LYS 7 ALA 8 VAL 9 LYS 10 TYR 11 TYR 12 THR 13 LEU 14 GLU 15 GLU 16 ILE 17 GLN 18 LYS 19 HIS 20 ASN 21 ASN 22 SER 23 LYS 24 SER 25 THR 26 TRP 27 LEU 28 ILE 29 LEU 30 HIS 31 TYR 32 LYS 33 VAL 34 TYR 35 ASP 36 LEU 37 THR 38 LYS 39 PHE 40 LEU 41 GLU 42 GLU 43 HIS 44 PRO 45 GLY 46 GLY 47 GLU 48 GLU 49 VAL 50 LEU 51 ARG 52 GLU 53 GLN 54 ALA 55 GLY 56 GLY 57 ASP 58 ALA 59 THR 60 GLU 61 ASN 62 PHE 63 GLU 64 ASP 65 VAL 66 GLY 67 HIS 68 SER 69 THR 70 ASP 71 ALA 72 ARG 73 GLU 74 LEU 75 SER 76 LYS 77 THR 78 PHE 79 ILE 80 ILE 81 GLY 82 GLU 83 LEU 84 HIS 85 PRO 86 ASP 87 ASP 88 ARG 89 SER 90 LYS 91 ILE 92 THR 93 LYS 94 PRO 95 SER 96 GLU 97 SER 98 ILE 99 ILE 100 THR 101 THR 102 ILE 103 ASP 104 SER stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 SWISS-PROT P00171 'Cytochrome b5' 100.00 134 100.00 100.00 1.30e-53 REF NP_776458 'CYB5 protein [Bos taurus]' 100.00 134 100.00 100.00 1.30e-53 PRF 1803548B 'cytochrome b5' 100.00 134 100.00 100.00 1.30e-53 PRF 1106188A 'cytochrome b5' 93.27 97 98.97 100.00 1.13e-49 GenBank ABQ12619 'cytochrome b5 [Capra hircus]' 100.00 134 98.08 99.04 1.82e-52 GenBank AAI08114 'CYB5 protein [Bos taurus]' 100.00 134 100.00 100.00 1.30e-53 GenBank AAC14455 'cytochrome b-5 [Bos taurus]' 93.27 98 100.00 100.00 8.23e-50 EMBL CAA31949 'unnamed protein product [Bos taurus]' 100.00 134 100.00 100.00 1.30e-53 PDB 1U9U 'Crystal Structure Of F58y Mutant Of Cytochrome B5' 78.85 82 98.78 100.00 3.24e-41 PDB 1U9M 'Crystal Structure Of F58w Mutant Of Cytochrome B5' 78.85 82 98.78 100.00 5.86e-41 PDB 1SH4 'Solution Structure Of Oxidized Bovine Microsomal Cytochrome B5 Mutant V45h' 77.88 82 98.77 98.77 6.93e-40 PDB 1NX7 'Solution Structure Of Oxidized Bovine Microsomal Cytochrome B5' 77.88 82 100.00 100.00 7.10e-41 PDB 1M59 'Crystal Structure Of P40v Mutant Of Trypsin-Solubilized Fragment Of Cytochrome B5' 78.85 82 98.78 98.78 1.20e-40 PDB 1M20 'Crystal Structure Of F35y Mutant Of Trypsin-Solubilized Fragment Of Cytochrome B5' 78.85 82 98.78 100.00 3.24e-41 PDB 1LR6 'Crystal Structure Of V45y Mutant Of Cytochrome B5' 78.85 82 98.78 98.78 6.27e-41 PDB 1LQX 'Crystal Structure Of V45e Mutant Of Cytochrome B5' 78.85 82 98.78 98.78 9.92e-41 PDB 1J0Q 'Solution Structure Of Oxidized Bovine Microsomal Cytochrome B5 Mutant V61h' 76.92 82 98.75 98.75 2.57e-39 PDB 1HKO 'Nmr Structure Of Bovine Cytochrome B5' 99.04 104 100.00 100.00 5.70e-53 PDB 1ES1 'Crystal Structure Of Val61his Mutant Of Trypsin-Solubilized Fragment Of Cytochrome B5' 78.85 82 98.78 98.78 1.21e-40 PDB 1EHB 'Crystal Structure Of Recombinant Trypsin-Solubilized Fragment Of Cytochrome B5' 78.85 82 100.00 100.00 1.35e-41 PDB 1CYO 'Bovine Cytochrome B(5)' 89.42 93 100.00 100.00 1.03e-47 BMRB 6131 'Cytochrome b5 Mutant V45H' 78.85 82 98.78 98.78 1.21e-40 BMRB 4810 'ferric cytochrome b5' 78.85 82 100.00 100.00 1.35e-41 BMRB 4809 'ferrous cytochrome b5' 78.85 82 98.78 100.00 5.17e-41 BMRB 4808 'ferrous cytochrome b5' 78.85 82 98.78 100.00 5.17e-41 BMRB 4807 'ferric cytochrome b5' 78.85 82 98.78 100.00 5.17e-41 BMRB 4806 'ferric cytochrome b5' 78.85 82 100.00 100.00 1.35e-41 BMRB 4805 'ferric cytochrome b5' 78.85 82 98.78 100.00 5.17e-41 BMRB 4804 'ferrous cytochrome b5' 78.85 82 98.78 100.00 5.17e-41 BMRB 4803 'ferrous cytochrome b5' 78.85 82 100.00 100.00 1.35e-41 BMRB 294 'cytochrome b5' 78.85 82 100.00 100.00 1.35e-41 BMRB 1324 'cytochrome b5' 78.85 82 100.00 100.00 1.35e-41 BMRB 1323 'cytochrome b5' 78.85 82 100.00 100.00 1.35e-41 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 $Cyt-b5 cow 9913 Eukaryota Metazoa Bos taurus liver 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 _Details $Cyt-b5 'recombinant technology' E.coli Escherichia coli 'BL21 (DE3)' plasmid pET21d ; The expression system generally yielded large amounts of puriied protein in a range 10-20mg/L ; 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Cyt-b5 . mM 1.0 2.0 '[U-13C; U-15N]' Phosphate 20 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version 1.5 loop_ _Task 'Resonance assignment' 'NOE peak volume measurement' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_15H-1H_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15H-1H HSQC' _Sample_label $sample_1 save_ save_15H-1H_TOCSY-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15H-1H TOCSY-HSQC' _Sample_label $sample_1 save_ save_15H-1H_NOESY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15H-1H NOESY-HSQC' _Sample_label $sample_1 save_ save_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_CBCANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label $sample_1 save_ save_CBCA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_(HB)CB(CGCD)HD/HE_8 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD/HE _Sample_label $sample_1 save_ save_13C-edited_NOESY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY-HSQC' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15H-1H HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15H-1H TOCSY-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '15H-1H NOESY-HSQC' _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_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD/HE _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY-HSQC' _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 7.0 0.2 n/a temperature 300 0.1 K 'ionic strength' 0.08 0.005 M 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 . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $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 'cytochrome b5 monomer' _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 . 8 VAL N N 127.6 0.02 1 2 . 8 VAL H H 7.98 0.005 1 3 . 8 VAL CA C 61.4 0.02 1 4 . 8 VAL HA H 3.70 0.005 1 5 . 8 VAL CB C 32.9 0.02 1 6 . 8 VAL HB H 1.53 0.005 1 7 . 8 VAL HG1 H 0.59 0.005 2 8 . 8 VAL HG2 H 0.26 0.005 2 9 . 8 VAL CG1 C 20.8 0.02 1 10 . 8 VAL CG2 C 20.4 0.02 1 11 . 9 LYS N N 127.2 0.02 1 12 . 9 LYS H H 8.03 0.005 1 13 . 9 LYS CA C 54.1 0.02 1 14 . 9 LYS HA H 4.61 0.005 1 15 . 9 LYS CB C 32.6 0.02 1 16 . 9 LYS HB2 H 1.80 0.005 1 17 . 9 LYS HB3 H 1.80 0.005 1 18 . 9 LYS CG C 28.9 0.02 1 19 . 9 LYS HG2 H 1.47 0.005 1 20 . 9 LYS HG3 H 1.47 0.005 1 21 . 9 LYS HD2 H 1.68 0.005 1 22 . 9 LYS HD3 H 1.68 0.005 1 23 . 9 LYS HE2 H 2.98 0.005 1 24 . 9 LYS HE3 H 2.98 0.005 1 25 . 9 LYS C C 174.1 0.02 1 26 . 10 TYR N N 122.7 0.02 1 27 . 10 TYR H H 8.07 0.005 1 28 . 10 TYR CA C 54.8 0.02 1 29 . 10 TYR HA H 5.63 0.005 1 30 . 10 TYR CB C 34.7 0.02 1 31 . 10 TYR HB2 H 2.78 0.005 2 32 . 10 TYR HB3 H 2.56 0.005 2 33 . 10 TYR HD1 H 6.86 0.005 1 34 . 10 TYR HD2 H 6.86 0.005 1 35 . 10 TYR C C 176.1 0.02 1 36 . 11 TYR N N 118.8 0.02 1 37 . 11 TYR H H 8.58 0.005 1 38 . 11 TYR CA C 56.3 0.02 1 39 . 11 TYR HA H 5.07 0.005 1 40 . 11 TYR CB C 42.5 0.02 1 41 . 11 TYR HB2 H 3.09 0.005 2 42 . 11 TYR HB3 H 2.34 0.005 2 43 . 11 TYR HD1 H 6.87 0.005 1 44 . 11 TYR HD2 H 6.87 0.005 1 45 . 11 TYR C C 176.0 0.02 1 46 . 12 THR N N 116.0 0.02 1 47 . 12 THR H H 9.16 0.005 1 48 . 12 THR CA C 60.2 0.02 1 49 . 12 THR HA H 4.48 0.005 1 50 . 12 THR CB C 70.0 0.02 1 51 . 12 THR HB H 4.77 0.005 1 52 . 12 THR HG2 H 1.14 0.005 1 53 . 12 THR CG2 C 21.8 0.02 1 54 . 12 THR C C 175.4 0.02 1 55 . 13 LEU N N 124.6 0.02 1 56 . 13 LEU H H 9.69 0.005 1 57 . 13 LEU CA C 58.2 0.02 1 58 . 13 LEU HA H 3.90 0.005 1 59 . 13 LEU CB C 41.7 0.02 1 60 . 13 LEU HB2 H 1.65 0.005 2 61 . 13 LEU HB3 H 1.38 0.005 2 62 . 13 LEU CG C 26.7 0.02 1 63 . 13 LEU HG H 1.59 0.005 1 64 . 13 LEU HD1 H 0.85 0.005 2 65 . 13 LEU HD2 H 0.81 0.005 2 66 . 13 LEU CD1 C 23.8 0.02 1 67 . 13 LEU CD2 C 25.2 0.02 1 68 . 13 LEU C C 178.4 0.02 1 69 . 14 GLU N N 117.4 0.02 1 70 . 14 GLU H H 8.35 0.005 1 71 . 14 GLU CA C 57.9 0.02 1 72 . 14 GLU HA H 3.85 0.005 1 73 . 14 GLU CB C 29.9 0.02 1 74 . 14 GLU HB2 H 2.52 0.005 2 75 . 14 GLU HB3 H 2.37 0.005 2 76 . 14 GLU CG C 36.7 0.02 1 77 . 14 GLU HG2 H 2.65 0.005 1 78 . 14 GLU HG3 H 2.65 0.005 1 79 . 14 GLU C C 178.2 0.02 1 80 . 15 GLU N N 119.0 0.02 1 81 . 15 GLU H H 7.57 0.005 1 82 . 15 GLU CA C 58.7 0.02 1 83 . 15 GLU HA H 4.04 0.005 1 84 . 15 GLU CB C 29.7 0.02 1 85 . 15 GLU HB2 H 2.38 0.005 2 86 . 15 GLU HB3 H 2.24 0.005 2 87 . 15 GLU HG2 H 2.65 0.005 2 88 . 15 GLU HG3 H 2.49 0.005 2 89 . 16 ILE N N 121.8 0.02 1 90 . 16 ILE H H 8.34 0.005 1 91 . 16 ILE CA C 65.3 0.02 1 92 . 16 ILE HA H 3.53 0.005 1 93 . 16 ILE CB C 39.1 0.02 1 94 . 16 ILE HB H 1.77 0.005 1 95 . 16 ILE CG1 C 29.0 0.02 1 96 . 16 ILE HG12 H 1.99 0.005 2 97 . 16 ILE HG13 H 0.87 0.005 2 98 . 16 ILE HD1 H 0.66 0.005 1 99 . 16 ILE CD1 C 15.6 0.02 1 100 . 16 ILE C C 177.7 0.02 1 101 . 17 GLN N N 116.0 0.02 1 102 . 17 GLN H H 8.10 0.005 1 103 . 17 GLN CA C 57.5 0.02 1 104 . 17 GLN HA H 4.25 0.005 1 105 . 17 GLN CB C 28.5 0.02 1 106 . 17 GLN HB2 H 2.05 0.005 2 107 . 17 GLN HB3 H 1.87 0.005 2 108 . 17 GLN CG C 34.2 0.02 1 109 . 17 GLN HG2 H 2.48 0.005 1 110 . 17 GLN HG3 H 2.48 0.005 1 111 . 17 GLN C C 177.0 0.02 1 112 . 18 LYS N N 115.3 0.02 1 113 . 18 LYS H H 7.08 0.005 1 114 . 18 LYS CA C 56.6 0.02 1 115 . 18 LYS HA H 3.91 0.005 1 116 . 18 LYS CB C 32.0 0.02 1 117 . 18 LYS HB2 H 1.50 0.005 2 118 . 18 LYS HB3 H 1.35 0.005 2 119 . 18 LYS CG C 24.7 0.02 1 120 . 18 LYS HG2 H 1.50 0.005 2 121 . 18 LYS HG3 H 1.26 0.005 2 122 . 18 LYS CD C 28.9 0.02 1 123 . 18 LYS HD2 H 1.51 0.005 1 124 . 18 LYS HD3 H 1.51 0.005 1 125 . 18 LYS CE C 41.9 0.02 1 126 . 18 LYS HE2 H 2.82 0.005 1 127 . 18 LYS HE3 H 2.82 0.005 1 128 . 18 LYS C C 177.7 0.02 1 129 . 19 HIS N N 122.3 0.02 1 130 . 19 HIS H H 7.68 0.005 1 131 . 19 HIS CA C 53.2 0.02 1 132 . 19 HIS HA H 4.24 0.005 1 133 . 19 HIS CB C 25.2 0.02 1 134 . 19 HIS HB2 H 2.29 0.005 2 135 . 19 HIS HB3 H 1.90 0.005 2 136 . 19 HIS HD1 H 6.89 0.005 1 137 . 19 HIS C C 175.1 0.02 1 138 . 20 ASN N N 118.3 0.02 1 139 . 20 ASN H H 7.24 0.005 1 140 . 20 ASN CA C 51.0 0.02 1 141 . 20 ASN HA H 4.69 0.005 1 142 . 20 ASN CB C 38.3 0.02 1 143 . 20 ASN HB2 H 2.85 0.005 2 144 . 20 ASN HB3 H 2.20 0.005 2 145 . 20 ASN C C 172.9 0.02 1 146 . 21 ASN N N 117.2 0.02 1 147 . 21 ASN H H 8.01 0.005 1 148 . 21 ASN CA C 51.9 0.02 1 149 . 21 ASN HA H 4.98 0.005 1 150 . 21 ASN CB C 40.5 0.02 1 151 . 21 ASN HB2 H 3.12 0.005 2 152 . 21 ASN HB3 H 2.71 0.005 2 153 . 23 LYS N N 125.6 0.02 1 154 . 23 LYS H H 8.89 0.005 1 155 . 23 LYS CA C 56.5 0.02 1 156 . 23 LYS CB C 32.0 0.02 1 157 . 23 LYS C C 177.3 0.02 1 158 . 24 SER N N 113.9 0.02 1 159 . 24 SER H H 7.23 0.005 1 160 . 24 SER CA C 57.6 0.02 1 161 . 24 SER HA H 4.87 0.005 1 162 . 24 SER CB C 62.1 0.02 1 163 . 24 SER HB2 H 3.82 0.005 2 164 . 24 SER HB3 H 3.52 0.005 2 165 . 24 SER C C 173.0 0.02 1 166 . 25 THR N N 119.7 0.02 1 167 . 25 THR H H 7.88 0.005 1 168 . 25 THR CA C 62.9 0.02 1 169 . 25 THR CB C 71.3 0.02 1 170 . 25 THR HB H 4.25 0.005 1 171 . 25 THR HG2 H 1.17 0.005 1 172 . 25 THR C C 172.6 0.02 1 173 . 26 TRP N N 126.9 0.02 1 174 . 26 TRP H H 8.76 0.005 1 175 . 26 TRP CA C 52.0 0.02 1 176 . 26 TRP HA H 6.12 0.005 1 177 . 26 TRP CB C 33.0 0.02 1 178 . 26 TRP HB2 H 2.93 0.005 2 179 . 26 TRP HB3 H 2.65 0.005 2 180 . 26 TRP C C 175.6 0.02 1 181 . 27 LEU N N 116.7 0.02 1 182 . 27 LEU H H 8.39 0.005 1 183 . 27 LEU CA C 54.1 0.02 1 184 . 27 LEU HA H 4.38 0.005 1 185 . 27 LEU CB C 44.7 0.02 1 186 . 27 LEU HB2 H 1.13 0.005 2 187 . 27 LEU HB3 H 0.69 0.005 2 188 . 27 LEU CG C 22.8 0.02 1 189 . 27 LEU HG H -0.62 0.005 1 190 . 27 LEU HD1 H -0.78 0.005 2 191 . 27 LEU HD2 H 0.66 0.005 2 192 . 27 LEU CD1 C 26.2 0.02 1 193 . 27 LEU CD2 C 26.2 0.02 1 194 . 27 LEU C C 174.0 0.02 1 195 . 28 ILE N N 120.9 0.02 1 196 . 28 ILE H H 7.84 0.005 1 197 . 28 ILE CA C 59.0 0.02 1 198 . 28 ILE HA H 4.95 0.005 1 199 . 28 ILE CB C 40.1 0.02 1 200 . 28 ILE HB H 1.28 0.005 1 201 . 28 ILE HG2 H 0.56 0.005 1 202 . 28 ILE CG2 C 17.7 0.02 1 203 . 28 ILE CG1 C 27.4 0.02 1 204 . 28 ILE HG12 H 1.16 0.005 2 205 . 28 ILE HG13 H 0.44 0.005 2 206 . 28 ILE HD1 H 0.66 0.005 1 207 . 28 ILE CD1 C 15.2 0.02 1 208 . 28 ILE C C 174.6 0.02 1 209 . 29 LEU N N 123.2 0.02 1 210 . 29 LEU H H 8.30 0.005 1 211 . 29 LEU CA C 52.9 0.02 1 212 . 29 LEU HA H 4.23 0.005 1 213 . 29 LEU CB C 42.9 0.02 1 214 . 29 LEU HB2 H 1.00 0.005 2 215 . 29 LEU HB3 H 0.16 0.005 2 216 . 29 LEU CG C 22.5 0.02 1 217 . 29 LEU HG H -2.08 0.005 1 218 . 29 LEU HD1 H -0.13 0.005 2 219 . 29 LEU HD2 H -0.84 0.005 2 220 . 29 LEU CD1 C 24.6 0.02 1 221 . 29 LEU CD2 C 24.7 0.02 1 222 . 30 HIS N N 125.9 0.02 1 223 . 30 HIS H H 9.09 0.005 1 224 . 30 HIS CA C 57.0 0.02 1 225 . 30 HIS HA H 3.67 0.005 1 226 . 30 HIS CB C 27.9 0.02 1 227 . 30 HIS HB2 H 3.06 0.005 1 228 . 30 HIS HB3 H 3.06 0.005 1 229 . 30 HIS HD1 H 7.00 0.005 1 230 . 30 HIS C C 174.9 0.02 1 231 . 31 TYR N N 107.7 0.02 1 232 . 31 TYR H H 8.43 0.005 1 233 . 31 TYR CA C 59.8 0.02 1 234 . 31 TYR HA H 3.64 0.005 1 235 . 31 TYR CB C 36.0 0.02 1 236 . 31 TYR HB2 H 3.47 0.005 2 237 . 31 TYR HB3 H 3.17 0.005 2 238 . 31 TYR HD1 H 7.03 0.005 1 239 . 31 TYR HD2 H 7.03 0.005 1 240 . 31 TYR C C 173.4 0.02 1 241 . 32 LYS N N 122.5 0.02 1 242 . 32 LYS H H 8.23 0.005 1 243 . 32 LYS CA C 55.5 0.02 1 244 . 32 LYS HA H 3.63 0.005 1 245 . 32 LYS CB C 33.8 0.02 1 246 . 32 LYS HB2 H 1.60 0.005 1 247 . 32 LYS HB3 H 1.60 0.005 1 248 . 32 LYS CG C 23.9 0.02 1 249 . 32 LYS HG2 H 1.36 0.005 1 250 . 32 LYS HG3 H 1.36 0.005 1 251 . 32 LYS CD C 28.6 0.02 1 252 . 32 LYS HD2 H 1.54 0.005 1 253 . 32 LYS HD3 H 1.54 0.005 1 254 . 32 LYS HE2 H 3.04 0.005 1 255 . 32 LYS HE3 H 3.04 0.005 1 256 . 32 LYS C C 173.4 0.02 1 257 . 33 VAL N N 121.6 0.02 1 258 . 33 VAL H H 8.26 0.005 1 259 . 33 VAL CA C 61.4 0.02 1 260 . 33 VAL HA H 4.00 0.005 1 261 . 33 VAL CB C 32.2 0.02 1 262 . 33 VAL HB H 0.97 0.005 1 263 . 33 VAL HG1 H 0.50 0.005 2 264 . 33 VAL HG2 H -0.04 0.005 2 265 . 33 VAL CG1 C 21.9 0.02 1 266 . 33 VAL CG2 C 22.1 0.02 1 267 . 33 VAL C C 173.4 0.02 1 268 . 34 TYR N N 120.6 0.02 1 269 . 34 TYR H H 8.88 0.005 1 270 . 34 TYR CA C 54.4 0.02 1 271 . 34 TYR HA H 4.81 0.005 1 272 . 34 TYR CB C 41.2 0.02 1 273 . 34 TYR HB2 H 2.34 0.005 2 274 . 34 TYR HB3 H 2.44 0.005 2 275 . 34 TYR HD1 H 7.27 0.005 1 276 . 34 TYR HD2 H 7.27 0.005 1 277 . 34 TYR C C 176.7 0.02 1 278 . 35 ASP N N 120.6 0.02 1 279 . 35 ASP H H 8.08 0.005 1 280 . 35 ASP CA C 46.9 0.02 1 281 . 35 ASP HA H 5.13 0.005 1 282 . 35 ASP CB C 41.3 0.02 1 283 . 35 ASP HB2 H 2.86 0.005 2 284 . 35 ASP HB3 H 2.54 0.005 2 285 . 35 ASP C C 176.4 0.02 1 286 . 36 LEU N N 119.9 0.02 1 287 . 36 LEU H H 7.79 0.005 1 288 . 36 LEU CA C 60.1 0.02 1 289 . 36 LEU HA H 4.81 0.005 1 290 . 36 LEU CB C 42.7 0.02 1 291 . 36 LEU HB2 H 2.34 0.005 2 292 . 36 LEU HB3 H 2.06 0.005 2 293 . 36 LEU CG C 26.8 0.02 1 294 . 36 LEU HG H 2.46 0.005 1 295 . 36 LEU HD1 H 1.23 0.005 2 296 . 36 LEU HD2 H 1.18 0.005 2 297 . 36 LEU CD1 C 25.6 0.02 1 298 . 36 LEU CD2 C 24.6 0.02 1 299 . 36 LEU C C 178.5 0.02 1 300 . 37 THR N N 113.0 0.02 1 301 . 37 THR H H 8.53 0.005 1 302 . 37 THR CA C 57.7 0.02 1 303 . 37 THR CB C 29.8 0.02 1 304 . 37 THR C C 177.2 0.02 1 305 . 38 LYS N N 118.6 0.02 1 306 . 38 LYS H H 8.24 0.005 1 307 . 38 LYS CA C 55.6 0.02 1 308 . 38 LYS HA H 4.32 0.005 1 309 . 38 LYS CB C 32.5 0.02 1 310 . 38 LYS HB2 H 1.81 0.005 1 311 . 38 LYS HB3 H 1.81 0.005 1 312 . 38 LYS CG C 24.7 0.02 1 313 . 38 LYS HG2 H 1.39 0.005 1 314 . 38 LYS HG3 H 1.39 0.005 1 315 . 38 LYS CD C 28.6 0.02 1 316 . 38 LYS HD2 H 1.65 0.005 1 317 . 38 LYS HD3 H 1.65 0.005 1 318 . 38 LYS CE C 41.8 0.02 1 319 . 38 LYS HE2 H 2.96 0.005 1 320 . 38 LYS HE3 H 2.96 0.005 1 321 . 38 LYS C C 177.9 0.02 1 322 . 39 PHE N N 119.8 0.02 1 323 . 39 PHE H H 8.89 0.005 1 324 . 39 PHE CA C 64.3 0.02 1 325 . 39 PHE HA H 6.90 0.005 1 326 . 39 PHE CB C 21.4 0.02 1 327 . 39 PHE HB2 H 6.96 0.005 2 328 . 39 PHE HB3 H 1.04 0.005 2 329 . 39 PHE HD1 H 6.91 0.005 1 330 . 39 PHE HD2 H 6.91 0.005 1 331 . 40 LEU N N 119.7 0.02 1 332 . 40 LEU H H 8.65 0.005 1 333 . 40 LEU CA C 52.4 0.02 1 334 . 40 LEU HA H 4.23 0.005 1 335 . 40 LEU CB C 41.9 0.02 1 336 . 40 LEU HB2 H 1.63 0.005 2 337 . 40 LEU HB3 H 1.00 0.005 2 338 . 40 LEU CG C 26.9 0.02 1 339 . 40 LEU HG H 0.88 0.005 1 340 . 40 LEU HD1 H -0.13 0.005 2 341 . 40 LEU HD2 H -0.60 0.005 2 342 . 40 LEU CD1 C 26.4 0.02 1 343 . 40 LEU CD2 C 23.9 0.02 1 344 . 44 PRO N N 120.0 0.02 1 345 . 44 PRO CD C 50.0 0.02 1 346 . 44 PRO CA C 64.2 0.02 1 347 . 44 PRO HA H 4.04 0.005 1 348 . 44 PRO CB C 31.1 0.02 1 349 . 44 PRO HB2 H 0.64 0.005 2 350 . 44 PRO HB3 H -3.48 0.005 2 351 . 44 PRO CG C 27.7 0.02 1 352 . 44 PRO HG2 H 1.23 0.005 2 353 . 44 PRO HG3 H -0.58 0.005 2 354 . 44 PRO HD2 H 4.28 0.005 2 355 . 44 PRO HD3 H 0.28 0.005 2 356 . 46 GLY N N 113.0 0.02 1 357 . 46 GLY H H 10.47 0.005 1 358 . 46 GLY CA C 46.3 0.02 1 359 . 46 GLY HA2 H 6.06 0.005 2 360 . 46 GLY HA3 H 5.74 0.005 2 361 . 46 GLY C C 177.2 0.02 1 362 . 47 GLU N N 121.6 0.02 1 363 . 47 GLU H H 9.98 0.005 1 364 . 47 GLU CA C 59.1 0.02 1 365 . 47 GLU HA H 5.84 0.005 1 366 . 47 GLU CB C 31.6 0.02 1 367 . 47 GLU HB2 H 2.77 0.005 2 368 . 47 GLU HB3 H 2.87 0.005 2 369 . 47 GLU CG C 36.5 0.02 1 370 . 47 GLU HG2 H 2.86 0.005 1 371 . 47 GLU HG3 H 2.86 0.005 1 372 . 47 GLU C C 179.3 0.02 1 373 . 48 GLU N N 124.6 0.02 1 374 . 48 GLU H H 9.58 0.005 1 375 . 48 GLU CA C 61.7 0.02 1 376 . 48 GLU HA H 4.21 0.005 1 377 . 48 GLU CB C 28.9 0.02 1 378 . 48 GLU HB2 H 2.48 0.005 2 379 . 48 GLU HB3 H 2.32 0.005 2 380 . 48 GLU CG C 36.7 0.02 1 381 . 48 GLU HG2 H 2.59 0.005 1 382 . 48 GLU HG3 H 2.59 0.005 1 383 . 48 GLU C C 179.4 0.02 1 384 . 49 VAL N N 113.0 0.02 1 385 . 49 VAL H H 9.30 0.005 1 386 . 49 VAL CA C 63.9 0.02 1 387 . 49 VAL HA H 4.03 0.005 1 388 . 49 VAL CB C 31.1 0.02 1 389 . 49 VAL HB H 2.17 0.005 1 390 . 49 VAL HG1 H 1.56 0.005 2 391 . 49 VAL HG2 H 1.47 0.005 2 392 . 49 VAL CG1 C 22.1 0.02 1 393 . 49 VAL CG2 C 21.3 0.02 1 394 . 49 VAL C C 176.8 0.02 1 395 . 50 LEU N N 116.9 0.02 1 396 . 50 LEU H H 7.29 0.005 1 397 . 50 LEU CA C 55.9 0.02 1 398 . 50 LEU HA H 3.04 0.005 1 399 . 50 LEU CB C 41.6 0.02 1 400 . 50 LEU HB2 H 2.68 0.005 2 401 . 50 LEU HB3 H 0.73 0.005 2 402 . 50 LEU CG C 29.4 0.02 1 403 . 50 LEU HG H 2.66 0.005 1 404 . 50 LEU HD1 H 3.62 0.005 2 405 . 50 LEU HD2 H -2.58 0.005 2 406 . 50 LEU CD1 C 26.7 0.02 1 407 . 50 LEU CD2 C 19.6 0.02 1 408 . 50 LEU C C 175.1 0.02 1 409 . 51 ARG N N 119.3 0.02 1 410 . 51 ARG H H 8.38 0.005 1 411 . 51 ARG CA C 54.6 0.02 1 412 . 51 ARG HA H 3.78 0.005 1 413 . 51 ARG CB C 28.4 0.02 1 414 . 51 ARG HB2 H 1.98 0.005 1 415 . 51 ARG HB3 H 1.98 0.005 1 416 . 51 ARG CG C 24.4 0.02 1 417 . 51 ARG HG2 H 1.99 0.005 2 418 . 51 ARG HG3 H 1.70 0.005 2 419 . 51 ARG CD C 41.7 0.02 1 420 . 51 ARG HD2 H 3.29 0.005 1 421 . 51 ARG HD3 H 3.29 0.005 1 422 . 52 GLU N N 117.2 0.02 1 423 . 52 GLU H H 8.10 0.005 1 424 . 52 GLU CA C 58.5 0.02 1 425 . 52 GLU HA H 3.91 0.005 1 426 . 52 GLU CB C 29.5 0.02 1 427 . 52 GLU HB2 H 1.82 0.005 2 428 . 52 GLU HB3 H 1.55 0.005 2 429 . 52 GLU HG2 H 3.04 0.005 2 430 . 52 GLU HG3 H 2.95 0.005 2 431 . 52 GLU C C 177.0 0.02 1 432 . 53 GLN N N 113.5 0.02 1 433 . 53 GLN H H 6.54 0.005 1 434 . 53 GLN CA C 52.8 0.02 1 435 . 53 GLN HA H 4.08 0.005 1 436 . 53 GLN CB C 28.7 0.02 1 437 . 53 GLN HB2 H 0.76 0.005 2 438 . 53 GLN HB3 H 1.70 0.005 2 439 . 53 GLN CG C 32.5 0.02 1 440 . 53 GLN HG2 H 1.93 0.005 2 441 . 53 GLN HG3 H 1.27 0.005 2 442 . 53 GLN C C 174.4 0.02 1 443 . 54 ALA N N 121.6 0.02 1 444 . 54 ALA H H 6.83 0.005 1 445 . 54 ALA CA C 52.9 0.02 1 446 . 54 ALA HA H 3.71 0.005 1 447 . 54 ALA HB H 1.38 0.005 1 448 . 54 ALA CB C 20.0 0.02 1 449 . 54 ALA C C 177.6 0.02 1 450 . 55 GLY N N 111.1 0.02 1 451 . 55 GLY H H 9.30 0.005 1 452 . 55 GLY CA C 44.9 0.02 1 453 . 55 GLY HA2 H 3.85 0.005 2 454 . 55 GLY HA3 H 3.50 0.005 2 455 . 55 GLY C C 172.7 0.02 1 456 . 56 GLY N N 104.9 0.02 1 457 . 56 GLY H H 7.24 0.005 1 458 . 56 GLY CA C 43.9 0.02 1 459 . 56 GLY HA2 H 4.09 0.005 2 460 . 56 GLY HA3 H 3.52 0.005 2 461 . 56 GLY C C 171.5 0.02 1 462 . 57 ASP N N 117.9 0.02 1 463 . 57 ASP H H 8.33 0.005 1 464 . 57 ASP CA C 53.7 0.02 1 465 . 57 ASP HA H 4.70 0.005 1 466 . 57 ASP CB C 42.4 0.02 1 467 . 57 ASP HB2 H 2.55 0.005 2 468 . 57 ASP HB3 H 2.14 0.005 2 469 . 57 ASP C C 175.5 0.02 1 470 . 58 ALA N N 129.2 0.02 1 471 . 58 ALA H H 8.29 0.005 1 472 . 58 ALA CA C 49.5 0.02 1 473 . 58 ALA HA H 4.33 0.005 1 474 . 58 ALA HB H 0.05 0.005 1 475 . 58 ALA CB C 19.7 0.02 1 476 . 58 ALA C C 175.6 0.02 1 477 . 59 THR N N 117.6 0.02 1 478 . 59 THR H H 7.55 0.005 1 479 . 59 THR CA C 68.8 0.02 1 480 . 59 THR HA H 2.82 0.005 1 481 . 59 THR CB C 68.2 0.02 1 482 . 59 THR HB H 3.79 0.005 1 483 . 59 THR HG2 H 0.34 0.005 1 484 . 60 GLU N N 114.8 0.02 1 485 . 60 GLU H H 7.99 0.005 1 486 . 60 GLU CA C 59.6 0.02 1 487 . 60 GLU HA H 4.27 0.005 1 488 . 60 GLU CB C 29.0 0.02 1 489 . 60 GLU HB2 H 2.29 0.005 2 490 . 60 GLU HB3 H 2.19 0.005 2 491 . 60 GLU CG C 35.5 0.02 1 492 . 60 GLU HG2 H 2.56 0.005 2 493 . 60 GLU HG3 H 2.44 0.005 2 494 . 61 ASN N N 116.7 0.02 1 495 . 61 ASN H H 7.58 0.005 1 496 . 61 ASN CA C 55.4 0.02 1 497 . 61 ASN HA H 4.18 0.005 1 498 . 61 ASN CB C 37.7 0.02 1 499 . 61 ASN HB2 H 2.04 0.005 2 500 . 61 ASN HB3 H 1.60 0.005 2 501 . 61 ASN C C 177.0 0.02 1 502 . 62 PHE N N 118.6 0.02 1 503 . 62 PHE H H 7.81 0.005 1 504 . 62 PHE CA C 61.8 0.02 1 505 . 62 PHE HA H 3.06 0.005 1 506 . 62 PHE CB C 40.2 0.02 1 507 . 62 PHE HB2 H 2.73 0.005 2 508 . 62 PHE HB3 H 0.77 0.005 2 509 . 62 PHE C C 179.7 0.02 1 510 . 63 GLU N N 120.6 0.02 1 511 . 63 GLU H H 8.76 0.005 1 512 . 63 GLU CA C 58.9 0.02 1 513 . 63 GLU HA H 5.36 0.005 1 514 . 63 GLU CB C 29.4 0.02 1 515 . 63 GLU HB2 H 2.72 0.005 2 516 . 63 GLU HB3 H 2.34 0.005 2 517 . 63 GLU CG C 35.5 0.02 1 518 . 63 GLU HG2 H 3.05 0.005 2 519 . 63 GLU HG3 H 2.97 0.005 2 520 . 63 GLU C C 180.2 0.02 1 521 . 64 ASP N N 122.0 0.02 1 522 . 64 ASP H H 8.80 0.005 1 523 . 64 ASP CA C 57.2 0.02 1 524 . 64 ASP HA H 4.79 0.005 1 525 . 64 ASP CB C 41.7 0.02 1 526 . 64 ASP HB2 H 2.94 0.005 2 527 . 64 ASP HB3 H 2.77 0.005 2 528 . 64 ASP C C 178.5 0.02 1 529 . 65 VAL N N 116.5 0.02 1 530 . 65 VAL H H 8.03 0.005 1 531 . 65 VAL CA C 65.1 0.02 1 532 . 65 VAL HA H 4.35 0.005 1 533 . 65 VAL CB C 33.8 0.02 1 534 . 65 VAL HB H 4.56 0.005 1 535 . 65 VAL HG1 H 2.78 0.005 2 536 . 65 VAL HG2 H 1.52 0.005 2 537 . 65 VAL CG1 C 23.2 0.02 1 538 . 65 VAL CG2 C 23.0 0.02 1 539 . 65 VAL C C 177.8 0.02 1 540 . 66 GLY N N 109.5 0.02 1 541 . 66 GLY H H 8.94 0.005 1 542 . 66 GLY CA C 47.6 0.02 1 543 . 66 GLY HA2 H 5.13 0.005 2 544 . 66 GLY HA3 H 4.85 0.005 2 545 . 66 GLY C C 176.9 0.02 1 546 . 67 HIS N N 120.4 0.02 1 547 . 67 HIS H H 11.36 0.005 1 548 . 67 HIS CA C 80.2 0.02 1 549 . 67 HIS HA H 7.37 0.005 1 550 . 67 HIS CB C 18.8 0.02 1 551 . 67 HIS HB2 H 10.22 0.005 2 552 . 67 HIS HB3 H 9.93 0.005 2 553 . 67 HIS C C 178.3 0.02 1 554 . 68 SER N N 126.3 0.02 1 555 . 68 SER H H 11.70 0.005 1 556 . 68 SER CA C 59.0 0.02 1 557 . 68 SER HA H 4.93 0.005 1 558 . 68 SER CB C 65.2 0.02 1 559 . 68 SER HB2 H 4.49 0.005 2 560 . 68 SER HB3 H 4.19 0.005 2 561 . 68 SER C C 176.4 0.02 1 562 . 69 THR N N 117.4 0.02 1 563 . 69 THR H H 9.28 0.005 1 564 . 69 THR CA C 66.6 0.02 1 565 . 69 THR HA H 4.46 0.005 1 566 . 69 THR CB C 68.3 0.02 1 567 . 69 THR HB H 4.45 0.005 1 568 . 69 THR HG2 H 1.54 0.005 1 569 . 69 THR CG2 C 22.3 0.02 1 570 . 69 THR C C 177.2 0.02 1 571 . 70 ASP N N 122.3 0.02 1 572 . 70 ASP H H 8.28 0.005 1 573 . 70 ASP CA C 57.7 0.02 1 574 . 70 ASP HA H 4.44 0.005 1 575 . 70 ASP CB C 39.9 0.02 1 576 . 70 ASP HB2 H 2.54 0.005 2 577 . 70 ASP HB3 H 2.45 0.005 2 578 . 70 ASP C C 179.1 0.02 1 579 . 71 ALA N N 125.0 0.02 1 580 . 71 ALA H H 8.81 0.005 1 581 . 71 ALA CA C 55.8 0.02 1 582 . 71 ALA HA H 4.07 0.005 1 583 . 71 ALA HB H 2.45 0.005 1 584 . 71 ALA CB C 20.2 0.02 1 585 . 71 ALA C C 180.9 0.02 1 586 . 72 ARG N N 119.9 0.02 1 587 . 72 ARG H H 9.29 0.005 1 588 . 72 ARG CA C 60.4 0.02 1 589 . 72 ARG HA H 4.67 0.005 1 590 . 72 ARG CB C 30.7 0.02 1 591 . 72 ARG HB2 H 3.12 0.005 2 592 . 72 ARG HB3 H 2.82 0.005 2 593 . 72 ARG CG C 30.0 0.02 1 594 . 72 ARG HG2 H 2.63 0.005 2 595 . 72 ARG HG3 H 2.60 0.005 2 596 . 72 ARG CD C 43.9 0.02 1 597 . 72 ARG HD2 H 4.09 0.005 2 598 . 72 ARG HD3 H 3.86 0.005 2 599 . 72 ARG C C 181.1 0.02 1 600 . 73 GLU N N 123.9 0.02 1 601 . 73 GLU H H 9.02 0.005 1 602 . 73 GLU CA C 59.1 0.02 1 603 . 73 GLU CB C 28.7 0.02 1 604 . 73 GLU C C 179.7 0.02 1 605 . 74 LEU N N 122.7 0.02 1 606 . 74 LEU H H 8.27 0.005 1 607 . 74 LEU CA C 57.4 0.02 1 608 . 74 LEU HA H 4.15 0.005 1 609 . 74 LEU CB C 41.5 0.02 1 610 . 74 LEU HB2 H 1.99 0.005 2 611 . 74 LEU HB3 H 1.66 0.005 2 612 . 74 LEU HG H 1.34 0.005 1 613 . 74 LEU HD1 H 0.97 0.005 2 614 . 74 LEU HD2 H 0.86 0.005 2 615 . 74 LEU CD1 C 26.2 0.02 1 616 . 74 LEU CD2 C 22.4 0.02 1 617 . 74 LEU C C 180.1 0.02 1 618 . 75 SER N N 115.5 0.02 1 619 . 75 SER H H 8.47 0.005 1 620 . 75 SER CA C 61.9 0.02 1 621 . 75 SER HA H 3.85 0.005 1 622 . 75 SER CB C 63.7 0.02 1 623 . 75 SER HB2 H 3.84 0.005 2 624 . 75 SER HB3 H 3.47 0.005 2 625 . 75 SER C C 174.5 0.02 1 626 . 76 LYS N N 120.6 0.02 1 627 . 76 LYS H H 7.15 0.005 1 628 . 76 LYS CA C 57.1 0.02 1 629 . 76 LYS HA H 4.57 0.005 1 630 . 76 LYS CB C 31.7 0.02 1 631 . 76 LYS HB2 H 2.21 0.005 2 632 . 76 LYS HB3 H 1.98 0.005 2 633 . 76 LYS CG C 25.0 0.02 1 634 . 76 LYS HG2 H 1.67 0.005 1 635 . 76 LYS HG3 H 1.67 0.005 1 636 . 76 LYS CD C 28.6 0.02 1 637 . 76 LYS HD2 H 1.87 0.005 1 638 . 76 LYS HD3 H 1.87 0.005 1 639 . 76 LYS CE C 41.7 0.02 1 640 . 76 LYS HE2 H 3.15 0.005 1 641 . 76 LYS HE3 H 3.15 0.005 1 642 . 76 LYS C C 178.9 0.02 1 643 . 77 THR N N 110.5 0.02 1 644 . 77 THR H H 7.60 0.005 1 645 . 77 THR CA C 63.4 0.02 1 646 . 77 THR HA H 3.89 0.005 1 647 . 77 THR CB C 68.7 0.02 1 648 . 77 THR HB H 3.68 0.005 1 649 . 77 THR HG2 H 0.98 0.005 1 650 . 77 THR CG2 C 20.8 0.02 1 651 . 77 THR C C 175.1 0.02 1 652 . 78 PHE N N 118.6 0.02 1 653 . 78 PHE H H 7.25 0.005 1 654 . 78 PHE CA C 56.4 0.02 1 655 . 78 PHE HA H 4.76 0.005 1 656 . 78 PHE CB C 40.0 0.02 1 657 . 78 PHE HB2 H 3.54 0.005 2 658 . 78 PHE HB3 H 2.46 0.005 2 659 . 78 PHE HD1 H 6.67 0.005 1 660 . 78 PHE HD2 H 6.67 0.005 1 661 . 79 ILE N N 120.9 0.02 1 662 . 79 ILE H H 6.74 0.005 1 663 . 79 ILE CA C 62.6 0.02 1 664 . 79 ILE HA H 3.41 0.005 1 665 . 79 ILE CB C 38.4 0.02 1 666 . 79 ILE HB H 1.26 0.005 1 667 . 79 ILE HG2 H 0.68 0.005 1 668 . 79 ILE CG2 C 17.0 0.02 1 669 . 79 ILE CG1 C 29.4 0.02 1 670 . 79 ILE HG12 H 1.24 0.005 2 671 . 79 ILE HG13 H -0.39 0.005 2 672 . 79 ILE HD1 H 0.76 0.005 1 673 . 79 ILE CD1 C 13.9 0.02 1 674 . 79 ILE C C 177.9 0.02 1 675 . 80 ILE N N 120.2 0.02 1 676 . 80 ILE H H 8.55 0.005 1 677 . 80 ILE CA C 60.7 0.02 1 678 . 80 ILE HA H 4.50 0.005 1 679 . 80 ILE CB C 39.4 0.02 1 680 . 80 ILE HB H 1.79 0.005 1 681 . 80 ILE HG2 H 0.67 0.005 1 682 . 80 ILE CG2 C 18.4 0.02 1 683 . 80 ILE CG1 C 25.6 0.02 1 684 . 80 ILE HG12 H 0.11 0.005 2 685 . 80 ILE HG13 H -0.15 0.005 2 686 . 80 ILE HD1 H -1.20 0.005 1 687 . 80 ILE CD1 C 12.0 0.02 1 688 . 80 ILE C C 175.8 0.02 1 689 . 81 GLY N N 111.4 0.02 1 690 . 81 GLY H H 7.26 0.005 1 691 . 81 GLY CA C 45.4 0.02 1 692 . 81 GLY HA2 H 4.34 0.005 2 693 . 81 GLY HA3 H 4.00 0.005 2 694 . 81 GLY C C 171.3 0.02 1 695 . 82 GLU N N 119.2 0.02 1 696 . 82 GLU H H 8.95 0.005 1 697 . 82 GLU CA C 54.4 0.02 1 698 . 82 GLU HA H 5.08 0.005 1 699 . 82 GLU CB C 36.7 0.02 1 700 . 82 GLU HB2 H 2.21 0.005 1 701 . 82 GLU HB3 H 2.21 0.005 1 702 . 82 GLU CG C 34.5 0.02 1 703 . 82 GLU HG2 H 2.08 0.005 2 704 . 82 GLU HG3 H 1.64 0.005 2 705 . 82 GLU C C 175.0 0.02 1 706 . 83 LEU N N 123.4 0.02 1 707 . 83 LEU H H 8.84 0.005 1 708 . 83 LEU CA C 54.1 0.02 1 709 . 83 LEU HA H 4.54 0.005 1 710 . 83 LEU CB C 43.2 0.02 1 711 . 83 LEU HB2 H 1.69 0.005 2 712 . 83 LEU HB3 H 1.00 0.005 2 713 . 83 LEU CG C 27.9 0.02 1 714 . 83 LEU HG H 0.89 0.005 1 715 . 83 LEU HD1 H 1.82 0.005 2 716 . 83 LEU HD2 H 1.00 0.005 2 717 . 83 LEU CD1 C 25.7 0.02 1 718 . 83 LEU CD2 C 24.0 0.02 1 719 . 83 LEU C C 176.7 0.02 1 720 . 84 HIS N N 131.3 0.02 1 721 . 84 HIS H H 9.02 0.005 1 722 . 84 HIS CA C 56.5 0.02 1 723 . 84 HIS HA H 3.69 0.005 1 724 . 84 HIS CB C 31.7 0.02 1 725 . 84 HIS HB2 H 2.77 0.005 2 726 . 84 HIS HB3 H 2.52 0.005 2 727 . 84 HIS HD1 H 7.00 0.005 1 728 . 85 PRO N N 120.4 0.02 1 729 . 85 PRO CD C 49.5 0.02 1 730 . 85 PRO CA C 66.0 0.02 1 731 . 85 PRO HA H 3.61 0.005 1 732 . 85 PRO CB C 32.4 0.02 1 733 . 85 PRO HB2 H 2.15 0.005 2 734 . 85 PRO HB3 H 1.67 0.005 2 735 . 85 PRO CG C 27.2 0.02 1 736 . 85 PRO HG2 H 1.44 0.005 2 737 . 85 PRO HG3 H 1.34 0.005 2 738 . 85 PRO HD2 H 2.12 0.005 2 739 . 85 PRO HD3 H 1.48 0.005 2 740 . 86 ASP N N 121.6 0.02 1 741 . 86 ASP H H 11.03 0.005 1 742 . 86 ASP CA C 56.7 0.02 1 743 . 86 ASP HA H 4.40 0.005 1 744 . 86 ASP CB C 39.7 0.02 1 745 . 86 ASP HB2 H 2.63 0.005 2 746 . 86 ASP HB3 H 2.58 0.005 2 747 . 86 ASP C C 177.3 0.02 1 748 . 87 ASP N N 117.9 0.02 1 749 . 87 ASP H H 8.13 0.005 1 750 . 87 ASP CA C 54.2 0.02 1 751 . 87 ASP HA H 4.92 0.005 1 752 . 87 ASP CB C 42.9 0.02 1 753 . 87 ASP HB2 H 2.92 0.005 2 754 . 87 ASP HB3 H 2.63 0.005 2 755 . 87 ASP C C 177.6 0.02 1 756 . 88 ARG N N 120.6 0.02 1 757 . 88 ARG H H 7.25 0.005 1 758 . 88 ARG CA C 60.2 0.02 1 759 . 88 ARG HA H 3.86 0.005 1 760 . 88 ARG CB C 28.6 0.02 1 761 . 88 ARG HB2 H 1.78 0.005 2 762 . 88 ARG HB3 H 1.57 0.005 2 763 . 88 ARG HG2 H 1.64 0.005 1 764 . 88 ARG HG3 H 1.64 0.005 1 765 . 88 ARG CD C 42.6 0.02 1 766 . 88 ARG HD2 H 2.69 0.005 2 767 . 88 ARG HD3 H 2.12 0.005 2 768 . 90 LYS N N 120.6 0.02 1 769 . 90 LYS H H 7.55 0.005 1 770 . 90 LYS CA C 56.9 0.02 1 771 . 90 LYS CB C 32.5 0.02 1 772 . 90 LYS C C 176.9 0.02 1 773 . 91 ILE N N 119.0 0.02 1 774 . 91 ILE H H 7.78 0.005 1 775 . 91 ILE CA C 59.9 0.02 1 776 . 91 ILE HA H 4.33 0.005 1 777 . 91 ILE CB C 37.9 0.02 1 778 . 91 ILE HB H 2.10 0.005 1 779 . 91 ILE HG2 H 0.81 0.005 1 780 . 91 ILE CG2 C 17.8 0.02 1 781 . 91 ILE CG1 C 26.4 0.02 1 782 . 91 ILE HG12 H 1.39 0.005 2 783 . 91 ILE HG13 H 1.30 0.005 2 784 . 91 ILE HD1 H 0.79 0.005 1 785 . 91 ILE CD1 C 13.2 0.02 1 786 . 91 ILE C C 175.2 0.02 1 787 . 92 THR N N 126.9 0.02 1 788 . 92 THR H H 8.41 0.005 1 789 . 92 THR CA C 61.8 0.02 1 790 . 92 THR HA H 4.25 0.005 1 791 . 92 THR CB C 69.6 0.02 1 792 . 92 THR HB H 4.06 0.005 1 793 . 92 THR HG2 H 1.16 0.005 1 794 . 92 THR CG2 C 21.3 0.02 1 795 . 94 PRO N N 119.3 0.02 1 796 . 94 PRO CD C 50.5 0.02 1 797 . 94 PRO CA C 63.2 0.02 1 798 . 94 PRO HA H 4.38 0.005 1 799 . 94 PRO CB C 31.9 0.02 1 800 . 94 PRO C C 179.7 0.02 1 801 . 95 SER N N 117.0 0.02 1 802 . 95 SER H H 8.36 0.005 1 803 . 95 SER CA C 57.9 0.02 1 804 . 95 SER CB C 63.3 0.02 1 805 . 95 SER C C 174.6 0.02 1 806 . 96 GLU N N 123.4 0.02 1 807 . 96 GLU H H 8.39 0.005 1 808 . 96 GLU CA C 56.1 0.02 1 809 . 96 GLU CB C 30.0 0.02 1 810 . 96 GLU C C 175.6 0.02 1 811 . 97 SER N N 122.6 0.02 1 812 . 97 SER H H 7.92 0.005 1 813 . 97 SER CA C 59.5 0.02 1 814 . 97 SER CB C 64.4 0.02 1 stop_ save_