data_4992 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of 1H, 13C and 15N NMR signals from the toluene 4-monooxygenase Rieske ferredoxin ; _BMRB_accession_number 4992 _BMRB_flat_file_name bmr4992.str _Entry_type original _Submission_date 2001-04-20 _Accession_date 2001-04-20 _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 Luo Wei . . 2 Moe Luke A. . 3 Skjeldal Lars . . 4 Pikus Jeremie D. . 5 Markley John L. . 6 Fox Brian G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 504 "13C chemical shifts" 373 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-10-08 original author . stop_ _Original_release_date 2001-10-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: Assignment of 1H, 13C and 15N NMR signals from toluene 4-monooxygenase Rieske ferredoxin in its oxidized state ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Luo Wei . . 2 Moe Luke A. . 3 Skjeldal Lars . . 4 Pikus Jeremie D. . 5 Markley John L. . 6 Fox Brian G. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 21 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 73 _Page_last 74 _Year 2001 _Details . loop_ _Keyword catalysis 'diiron enzyme' 'Rieske ferredoxin' 'toluene 4-monooxygenase' stop_ save_ ################################## # Molecular system description # ################################## save_system_T4moC _Saveframe_category molecular_system _Mol_system_name 'toluene 4-monooxygenase' _Abbreviation_common T4moC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'T4moC monomer' $T4moC_monomer 'Iron/Sulfur cluster' $FES stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic yes _System_thiol_state 'other bound and free' loop_ _Biological_function 'T4moC is required for electron transfer between the oxidoreductase and diiron hydroxylase components of toluene 4-monooxygenase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_T4moC_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ferredoxin _Abbreviation_common ferredoxin _Molecular_mass 12300 _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; MSFEKICSLDDIWVGEMETF ETSDGTEVLIVNSEEHGVKA YQAMCPHQEILLSEGSYEGG VITCRAHLWTFNDGTGHGIN PDDCCLAEYPVEVKGDDIYV STKGILPNKAHS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 PHE 4 GLU 5 LYS 6 ILE 7 CYS 8 SER 9 LEU 10 ASP 11 ASP 12 ILE 13 TRP 14 VAL 15 GLY 16 GLU 17 MET 18 GLU 19 THR 20 PHE 21 GLU 22 THR 23 SER 24 ASP 25 GLY 26 THR 27 GLU 28 VAL 29 LEU 30 ILE 31 VAL 32 ASN 33 SER 34 GLU 35 GLU 36 HIS 37 GLY 38 VAL 39 LYS 40 ALA 41 TYR 42 GLN 43 ALA 44 MET 45 CYS 46 PRO 47 HIS 48 GLN 49 GLU 50 ILE 51 LEU 52 LEU 53 SER 54 GLU 55 GLY 56 SER 57 TYR 58 GLU 59 GLY 60 GLY 61 VAL 62 ILE 63 THR 64 CYS 65 ARG 66 ALA 67 HIS 68 LEU 69 TRP 70 THR 71 PHE 72 ASN 73 ASP 74 GLY 75 THR 76 GLY 77 HIS 78 GLY 79 ILE 80 ASN 81 PRO 82 ASP 83 ASP 84 CYS 85 CYS 86 LEU 87 ALA 88 GLU 89 TYR 90 PRO 91 VAL 92 GLU 93 VAL 94 LYS 95 GLY 96 ASP 97 ASP 98 ILE 99 TYR 100 VAL 101 SER 102 THR 103 LYS 104 GLY 105 ILE 106 LEU 107 PRO 108 ASN 109 LYS 110 ALA 111 HIS 112 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 GenBank AAS66662 'ferredoxin [Pseudomonas mendocina]' 100.00 112 100.00 100.00 3.61e-60 SWISS-PROT Q00458 'Toluene-4-monooxygenase system ferredoxin subunit (Toluene-4-monooxygenase system protein C)' 100.00 112 100.00 100.00 3.61e-60 PDB 2Q3W 'Ensemble Refinement Of The Protein Crystal Structure Of The Cys84ala Cys85ala Double Mutant' 99.11 111 98.20 98.20 4.23e-58 GenBank AAA26001 toluene-4-monooxygenase 100.00 112 100.00 100.00 3.61e-60 PDB 1SJG 'Solution Structure Of T4moc, The Rieske Ferredoxin Component Of The Toluene 4-Monooxygenase Complex' 100.00 112 100.00 100.00 3.61e-60 PDB 1VM9 'The X-Ray Structure Of The Cys84ala Cys85ala Double Mutant' 99.11 111 98.20 98.20 4.23e-58 stop_ save_ ############# # Ligands # ############# save_FES _Saveframe_category ligand _Mol_type non-polymer _Name_common "FES (FE2/S2 (INORGANIC) CLUSTER)" _BMRB_code . _PDB_code FES _Molecular_mass 175.820 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 13 17:21:55 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE1 FE1 FE . 0 . ? FE2 FE2 FE . 0 . ? S1 S1 S . 0 . ? S2 S2 S . 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 FE1 S1 ? ? SING FE1 S2 ? ? SING FE2 S1 ? ? SING FE2 S2 ? ? 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 $T4moC_monomer 'Pseudomonas mendocina' 300 Bacteria . Pseudomonas mendocina 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 $T4moC_monomer '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 $system_T4moC 4.9 mM '[U-15N; U-13C]' stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 98 loop_ _Task 'data processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1N-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1N-15N HSQC' _Sample_label $sample_1 save_ save_1H-15N-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N-1H TOCSY' _Sample_label $sample_1 save_ save_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HCACO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _Sample_label $sample_1 save_ save_HCCH_COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH COSY' _Sample_label $sample_1 save_ save_H(CCO)NH_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'H(CCO)NH TOCSY' _Sample_label $sample_1 save_ save_HNCACB_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_C(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label $sample_1 save_ save_sidechain_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'sidechain HNCO' _Sample_label $sample_1 save_ save_sidechain_HNCACB_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'sidechain HNCACB' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1N-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'HCCH COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'H(CCO)NH TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'sidechain HNCO' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'sidechain HNCACB' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 0.1 n/a temperature 298 0.1 K 'ionic strength' 60 1 mM pressure 1 0.1 atm 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'T4moC 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 . 2 SER H H 7.796 0.05 1 2 . 2 SER N N 114.830 0.2 1 3 . 2 SER HA H 4.804 0.05 1 4 . 2 SER HB2 H 2.793 0.05 1 5 . 3 PHE HA H 4.540 0.05 1 6 . 3 PHE HB2 H 2.941 0.05 2 7 . 3 PHE HB3 H 2.804 0.05 2 8 . 3 PHE HD1 H 6.912 0.05 1 9 . 3 PHE HE1 H 6.991 0.05 2 10 . 3 PHE HZ H 7.114 0.05 2 11 . 3 PHE C C 175.838 0.2 1 12 . 3 PHE CA C 59.241 0.2 1 13 . 3 PHE CB C 40.650 0.2 1 14 . 4 GLU H H 9.018 0.05 1 15 . 4 GLU HA H 4.911 0.05 1 16 . 4 GLU HB2 H 2.090 0.05 1 17 . 4 GLU HB3 H 2.090 0.05 1 18 . 4 GLU HG2 H 2.308 0.05 1 19 . 4 GLU HG3 H 2.308 0.05 1 20 . 4 GLU C C 174.324 0.2 1 21 . 4 GLU CA C 54.314 0.2 1 22 . 4 GLU CB C 33.758 0.2 1 23 . 4 GLU CG C 35.876 0.2 1 24 . 4 GLU N N 121.551 0.2 1 25 . 5 LYS H H 8.794 0.05 1 26 . 5 LYS HA H 3.499 0.05 1 27 . 5 LYS HB2 H 1.482 0.05 2 28 . 5 LYS HB3 H 1.018 0.05 2 29 . 5 LYS HG2 H 0.772 0.05 1 30 . 5 LYS HG3 H 0.772 0.05 1 31 . 5 LYS HD2 H 1.356 0.05 1 32 . 5 LYS HD3 H 1.356 0.05 1 33 . 5 LYS HE2 H 2.686 0.05 2 34 . 5 LYS HE3 H 2.593 0.05 2 35 . 5 LYS C C 176.308 0.2 1 36 . 5 LYS CA C 57.127 0.2 1 37 . 5 LYS CB C 31.764 0.2 1 38 . 5 LYS CG C 25.202 0.2 1 39 . 5 LYS CD C 29.441 0.2 1 40 . 5 LYS CE C 41.672 0.2 1 41 . 5 LYS N N 126.813 0.2 1 42 . 6 ILE H H 9.026 0.05 1 43 . 6 ILE HA H 4.500 0.05 1 44 . 6 ILE HB H 1.470 0.05 1 45 . 6 ILE HG12 H 1.177 0.05 2 46 . 6 ILE HG13 H 1.043 0.05 2 47 . 6 ILE HG2 H 0.579 0.05 1 48 . 6 ILE HD1 H 0.561 0.05 1 49 . 6 ILE C C 173.567 0.2 1 50 . 6 ILE CA C 59.971 0.2 1 51 . 6 ILE CB C 40.497 0.2 1 52 . 6 ILE CG1 C 28.014 0.2 1 53 . 6 ILE CG2 C 17.478 0.2 1 54 . 6 ILE CD1 C 13.796 0.2 1 55 . 6 ILE N N 125.884 0.2 1 56 . 7 CYS H H 7.424 0.05 1 57 . 7 CYS HA H 4.568 0.05 1 58 . 7 CYS HB2 H 3.109 0.05 2 59 . 7 CYS HB3 H 2.304 0.05 2 60 . 7 CYS C C 171.424 0.2 1 61 . 7 CYS CA C 56.833 0.2 1 62 . 7 CYS CB C 27.934 0.2 1 63 . 7 CYS N N 114.276 0.2 1 64 . 8 SER H H 9.075 0.05 1 65 . 8 SER HA H 5.486 0.05 1 66 . 8 SER HB2 H 3.924 0.05 1 67 . 8 SER HB3 H 3.924 0.05 1 68 . 8 SER C C 176.173 0.2 1 69 . 8 SER CA C 56.800 0.2 1 70 . 8 SER CB C 65.927 0.2 1 71 . 8 SER N N 115.400 0.2 1 72 . 9 LEU H H 9.251 0.05 1 73 . 9 LEU HA H 4.057 0.05 1 74 . 9 LEU HB2 H 1.620 0.05 1 75 . 9 LEU HB3 H 1.620 0.05 1 76 . 9 LEU HG H 0.851 0.05 1 77 . 9 LEU HD1 H 0.895 0.05 1 78 . 9 LEU HD2 H 0.895 0.05 1 79 . 9 LEU C C 178.456 0.2 1 80 . 9 LEU CA C 58.011 0.2 1 81 . 9 LEU CB C 41.937 0.2 1 82 . 9 LEU CG C 27.322 0.2 1 83 . 9 LEU CD1 C 25.203 0.2 1 84 . 9 LEU CD2 C 23.361 0.2 1 85 . 9 LEU N N 125.471 0.2 1 86 . 10 ASP H H 8.220 0.05 1 87 . 10 ASP HA H 4.490 0.05 1 88 . 10 ASP HB2 H 2.657 0.05 1 89 . 10 ASP HB3 H 2.657 0.05 1 90 . 10 ASP C C 176.718 0.2 1 91 . 10 ASP CA C 55.846 0.2 1 92 . 10 ASP CB C 41.285 0.2 1 93 . 10 ASP N N 115.068 0.2 1 94 . 11 ASP H H 7.817 0.05 1 95 . 11 ASP HA H 4.681 0.05 1 96 . 11 ASP HB2 H 3.061 0.05 1 97 . 11 ASP HB3 H 3.061 0.05 1 98 . 11 ASP C C 179.724 0.2 1 99 . 11 ASP CA C 55.739 0.2 1 100 . 11 ASP CB C 42.954 0.2 1 101 . 11 ASP N N 115.814 0.2 1 102 . 12 ILE H H 7.503 0.05 1 103 . 12 ILE HA H 4.645 0.05 1 104 . 12 ILE HB H 1.734 0.05 1 105 . 12 ILE HG12 H 1.232 0.05 1 106 . 12 ILE HG13 H 1.232 0.05 1 107 . 12 ILE HG2 H 0.984 0.05 1 108 . 12 ILE C C 173.293 0.2 1 109 . 12 ILE CA C 57.884 0.2 1 110 . 12 ILE CB C 40.880 0.2 1 111 . 12 ILE CG1 C 28.694 0.2 1 112 . 12 ILE CG2 C 17.354 0.2 1 113 . 12 ILE N N 118.186 0.2 1 114 . 13 TRP H H 8.385 0.05 1 115 . 13 TRP HA H 4.865 0.05 1 116 . 13 TRP HB2 H 3.364 0.05 2 117 . 13 TRP HB3 H 3.112 0.05 2 118 . 13 TRP HE1 H 10.013 0.05 1 119 . 13 TRP HE3 H 7.653 0.05 1 120 . 13 TRP HZ2 H 7.498 0.05 3 121 . 13 TRP HZ3 H 7.131 0.05 3 122 . 13 TRP HH2 H 7.223 0.05 1 123 . 13 TRP C C 175.981 0.2 1 124 . 13 TRP CA C 55.486 0.2 1 125 . 13 TRP CB C 29.929 0.2 1 126 . 13 TRP N N 128.151 0.2 1 127 . 13 TRP NE1 N 128.725 0.2 1 128 . 14 VAL H H 8.002 0.05 1 129 . 14 VAL HA H 3.685 0.05 1 130 . 14 VAL HB H 1.927 0.05 1 131 . 14 VAL HG1 H 0.873 0.05 1 132 . 14 VAL HG2 H 0.873 0.05 1 133 . 14 VAL C C 177.702 0.2 1 134 . 14 VAL CA C 64.550 0.2 1 135 . 14 VAL CB C 31.333 0.2 1 136 . 14 VAL CG1 C 21.116 0.2 1 137 . 14 VAL CG2 C 21.116 0.2 1 138 . 14 VAL N N 119.590 0.2 1 139 . 15 GLY H H 9.682 0.05 1 140 . 15 GLY HA2 H 4.432 0.05 2 141 . 15 GLY HA3 H 3.780 0.05 2 142 . 15 GLY C C 173.466 0.2 1 143 . 15 GLY CA C 45.158 0.2 1 144 . 15 GLY N N 114.616 0.2 1 145 . 16 GLU H H 8.196 0.05 1 146 . 16 GLU HA H 4.961 0.05 1 147 . 16 GLU HB2 H 2.193 0.05 1 148 . 16 GLU HB3 H 2.193 0.05 1 149 . 16 GLU HG2 H 2.388 0.05 1 150 . 16 GLU HG3 H 2.388 0.05 1 151 . 16 GLU C C 173.462 0.2 1 152 . 16 GLU CA C 54.883 0.2 1 153 . 16 GLU CB C 32.665 0.2 1 154 . 16 GLU CG C 36.678 0.2 1 155 . 16 GLU N N 119.595 0.2 1 156 . 17 MET H H 8.500 0.05 1 157 . 17 MET HA H 5.808 0.05 1 158 . 17 MET HB2 H 1.750 0.05 2 159 . 17 MET HB3 H 1.573 0.05 2 160 . 17 MET HG2 H 2.520 0.05 2 161 . 17 MET HG3 H 2.322 0.05 2 162 . 17 MET C C 174.376 0.2 1 163 . 17 MET CA C 53.671 0.2 1 164 . 17 MET CB C 33.030 0.2 1 165 . 17 MET CG C 31.464 0.2 1 166 . 17 MET N N 115.439 0.2 1 167 . 18 GLU H H 8.974 0.05 1 168 . 18 GLU HA H 4.569 0.05 1 169 . 18 GLU HB2 H 2.005 0.05 2 170 . 18 GLU HB3 H 1.751 0.05 2 171 . 18 GLU HG2 H 2.005 0.05 1 172 . 18 GLU HG3 H 2.005 0.05 1 173 . 18 GLU C C 173.533 0.2 1 174 . 18 GLU CA C 55.382 0.2 1 175 . 18 GLU CB C 34.271 0.2 1 176 . 18 GLU CG C 35.956 0.2 1 177 . 18 GLU N N 121.146 0.2 1 178 . 19 THR H H 8.844 0.05 1 179 . 19 THR HA H 5.218 0.05 1 180 . 19 THR HB H 3.834 0.05 1 181 . 19 THR HG2 H 1.082 0.05 1 182 . 19 THR C C 174.249 0.2 1 183 . 19 THR CA C 63.085 0.2 1 184 . 19 THR CB C 69.294 0.2 1 185 . 19 THR CG2 C 22.699 0.2 1 186 . 19 THR N N 121.170 0.2 1 187 . 20 PHE H H 9.262 0.05 1 188 . 20 PHE HA H 4.746 0.05 1 189 . 20 PHE HB2 H 3.093 0.05 2 190 . 20 PHE HB3 H 2.350 0.05 2 191 . 20 PHE HD1 H 6.917 0.05 1 192 . 20 PHE HE1 H 7.055 0.05 2 193 . 20 PHE HZ H 7.168 0.05 2 194 . 20 PHE C C 173.433 0.2 1 195 . 20 PHE CA C 56.771 0.2 1 196 . 20 PHE CB C 44.057 0.2 1 197 . 20 PHE N N 125.486 0.2 1 198 . 21 GLU H H 8.571 0.05 1 199 . 21 GLU HA H 5.336 0.05 1 200 . 21 GLU HB2 H 1.956 0.05 1 201 . 21 GLU HB3 H 1.956 0.05 1 202 . 21 GLU HG2 H 2.144 0.05 1 203 . 21 GLU HG3 H 2.144 0.05 1 204 . 21 GLU C C 177.119 0.2 1 205 . 21 GLU CA C 54.581 0.2 1 206 . 21 GLU CB C 33.048 0.2 1 207 . 21 GLU CG C 36.332 0.2 1 208 . 21 GLU N N 119.658 0.2 1 209 . 22 THR H H 8.683 0.05 1 210 . 22 THR HA H 4.663 0.05 1 211 . 22 THR HB H 4.491 0.05 1 212 . 22 THR HG2 H 0.933 0.05 1 213 . 22 THR C C 177.519 0.2 1 214 . 22 THR CA C 61.113 0.2 1 215 . 22 THR CB C 69.753 0.2 1 216 . 22 THR CG2 C 21.727 0.2 1 217 . 22 THR N N 114.246 0.2 1 218 . 23 SER H H 9.949 0.05 1 219 . 23 SER HA H 4.156 0.05 1 220 . 23 SER HB2 H 3.971 0.05 1 221 . 23 SER HB3 H 3.971 0.05 1 222 . 23 SER C C 175.751 0.2 1 223 . 23 SER CA C 61.683 0.2 1 224 . 23 SER CB C 62.661 0.2 1 225 . 23 SER N N 117.499 0.2 1 226 . 24 ASP H H 7.903 0.05 1 227 . 24 ASP HA H 4.709 0.05 1 228 . 24 ASP HB2 H 3.047 0.05 2 229 . 24 ASP HB3 H 2.550 0.05 2 230 . 24 ASP C C 177.090 0.2 1 231 . 24 ASP CA C 52.877 0.2 1 232 . 24 ASP CB C 40.304 0.2 1 233 . 24 ASP N N 118.975 0.2 1 234 . 25 GLY H H 8.024 0.05 1 235 . 25 GLY HA2 H 4.257 0.05 2 236 . 25 GLY HA3 H 3.689 0.05 2 237 . 25 GLY C C 174.440 0.2 1 238 . 25 GLY CA C 44.989 0.2 1 239 . 25 GLY N N 108.073 0.2 1 240 . 26 THR H H 7.815 0.05 1 241 . 26 THR HA H 3.967 0.05 1 242 . 26 THR HB H 4.221 0.05 1 243 . 26 THR HG2 H 1.058 0.05 1 244 . 26 THR C C 173.658 0.2 1 245 . 26 THR CA C 64.688 0.2 1 246 . 26 THR CB C 67.265 0.2 1 247 . 26 THR CG2 C 21.100 0.2 1 248 . 26 THR N N 120.111 0.2 1 249 . 27 GLU H H 8.730 0.05 1 250 . 27 GLU HA H 4.917 0.05 1 251 . 27 GLU HB2 H 1.951 0.05 2 252 . 27 GLU HB3 H 1.657 0.05 2 253 . 27 GLU HG2 H 2.499 0.05 2 254 . 27 GLU HG3 H 2.242 0.05 2 255 . 27 GLU C C 174.639 0.2 1 256 . 27 GLU CA C 55.278 0.2 1 257 . 27 GLU CB C 30.509 0.2 1 258 . 27 GLU CG C 35.594 0.2 1 259 . 27 GLU N N 126.418 0.2 1 260 . 28 VAL H H 9.325 0.05 1 261 . 28 VAL HA H 4.418 0.05 1 262 . 28 VAL HB H 1.747 0.05 1 263 . 28 VAL HG1 H 0.496 0.05 1 264 . 28 VAL HG2 H 0.496 0.05 1 265 . 28 VAL C C 173.484 0.2 1 266 . 28 VAL CA C 60.785 0.2 1 267 . 28 VAL CB C 35.635 0.2 1 268 . 28 VAL CG1 C 22.156 0.2 2 269 . 28 VAL CG2 C 20.641 0.2 2 270 . 28 VAL N N 122.741 0.2 1 271 . 29 LEU H H 9.110 0.05 1 272 . 29 LEU HA H 4.747 0.05 1 273 . 29 LEU HB2 H 1.805 0.05 2 274 . 29 LEU HB3 H 1.449 0.05 2 275 . 29 LEU HG H 1.271 0.05 1 276 . 29 LEU HD1 H 0.783 0.05 1 277 . 29 LEU HD2 H 0.783 0.05 1 278 . 29 LEU C C 174.376 0.2 1 279 . 29 LEU CA C 54.037 0.2 1 280 . 29 LEU CB C 44.293 0.2 1 281 . 29 LEU CG C 26.048 0.2 1 282 . 29 LEU CD1 C 23.510 0.2 1 283 . 29 LEU CD2 C 23.510 0.2 1 284 . 29 LEU N N 128.193 0.2 1 285 . 30 ILE H H 9.225 0.05 1 286 . 30 ILE HA H 5.075 0.05 1 287 . 30 ILE HB H 2.194 0.05 1 288 . 30 ILE HG12 H 1.561 0.05 2 289 . 30 ILE HG13 H 1.319 0.05 2 290 . 30 ILE HG2 H 0.764 0.05 1 291 . 30 ILE HD1 H 0.764 0.05 1 292 . 30 ILE C C 174.715 0.2 1 293 . 30 ILE CA C 57.696 0.2 1 294 . 30 ILE CB C 36.737 0.2 1 295 . 30 ILE CG1 C 27.033 0.2 1 296 . 30 ILE CG2 C 17.531 0.2 1 297 . 30 ILE CD1 C 10.725 0.2 1 298 . 30 ILE N N 128.022 0.2 1 299 . 31 VAL H H 8.839 0.05 1 300 . 31 VAL HA H 4.451 0.05 1 301 . 31 VAL HB H 1.946 0.05 1 302 . 31 VAL HG1 H 0.781 0.05 2 303 . 31 VAL HG2 H 0.624 0.05 2 304 . 31 VAL C C 173.858 0.2 1 305 . 31 VAL CA C 59.921 0.2 1 306 . 31 VAL CB C 34.837 0.2 1 307 . 31 VAL CG1 C 21.347 0.2 1 308 . 31 VAL CG2 C 21.347 0.2 1 309 . 31 VAL N N 124.581 0.2 1 310 . 32 ASN H H 8.279 0.05 1 311 . 32 ASN HA H 4.996 0.05 1 312 . 32 ASN HB2 H 3.679 0.05 2 313 . 32 ASN HB3 H 2.113 0.05 2 314 . 32 ASN C C 174.212 0.2 1 315 . 32 ASN CA C 51.016 0.2 1 316 . 32 ASN CB C 37.547 0.2 1 317 . 32 ASN N N 123.046 0.2 1 318 . 33 SER H H 7.880 0.05 1 319 . 33 SER HA H 5.046 0.05 1 320 . 33 SER HB2 H 4.356 0.05 2 321 . 33 SER HB3 H 4.003 0.05 2 322 . 33 SER C C 177.129 0.2 1 323 . 33 SER CA C 56.700 0.2 1 324 . 33 SER CB C 63.668 0.2 1 325 . 33 SER N N 117.144 0.2 1 326 . 34 GLU H H 9.448 0.05 1 327 . 34 GLU HA H 3.866 0.05 1 328 . 34 GLU HB2 H 2.016 0.05 1 329 . 34 GLU HB3 H 2.016 0.05 1 330 . 34 GLU HG2 H 2.252 0.05 1 331 . 34 GLU HG3 H 2.252 0.05 1 332 . 34 GLU C C 177.598 0.2 1 333 . 34 GLU CA C 59.856 0.2 1 334 . 34 GLU CB C 29.683 0.2 1 335 . 34 GLU CG C 36.158 0.2 1 336 . 34 GLU N N 130.995 0.2 1 337 . 35 GLU H H 8.067 0.05 1 338 . 35 GLU HA H 4.144 0.05 1 339 . 35 GLU HB2 H 1.587 0.05 2 340 . 35 GLU HB3 H 1.369 0.05 2 341 . 35 GLU HG2 H 2.062 0.05 2 342 . 35 GLU HG3 H 1.793 0.05 2 343 . 35 GLU C C 178.071 0.2 1 344 . 35 GLU CA C 57.837 0.2 1 345 . 35 GLU CB C 30.719 0.2 1 346 . 35 GLU CG C 36.057 0.2 1 347 . 35 GLU N N 114.684 0.2 1 348 . 36 HIS H H 7.711 0.05 1 349 . 36 HIS HA H 4.984 0.05 1 350 . 36 HIS HB2 H 3.532 0.05 2 351 . 36 HIS HB3 H 2.767 0.05 2 352 . 36 HIS HE1 H 8.499 0.05 2 353 . 36 HIS HD2 H 7.331 0.05 2 354 . 36 HIS C C 174.766 0.2 1 355 . 36 HIS CA C 55.285 0.2 1 356 . 36 HIS CB C 31.195 0.2 1 357 . 36 HIS N N 111.825 0.2 1 358 . 36 HIS ND1 N 179.565 0.2 1 359 . 36 HIS NE2 N 173.544 0.2 1 360 . 37 GLY H H 8.291 0.05 1 361 . 37 GLY HA2 H 4.259 0.05 2 362 . 37 GLY HA3 H 4.006 0.05 2 363 . 37 GLY C C 173.466 0.2 1 364 . 37 GLY CA C 44.686 0.2 1 365 . 37 GLY N N 111.130 0.2 1 366 . 38 VAL H H 8.206 0.05 1 367 . 38 VAL HA H 4.532 0.05 1 368 . 38 VAL HB H 1.801 0.05 1 369 . 38 VAL HG1 H 0.776 0.05 1 370 . 38 VAL HG2 H 0.776 0.05 1 371 . 38 VAL C C 175.654 0.2 1 372 . 38 VAL CA C 63.805 0.2 1 373 . 38 VAL CB C 31.139 0.2 1 374 . 38 VAL CG1 C 21.950 0.2 1 375 . 38 VAL CG2 C 21.950 0.2 1 376 . 38 VAL N N 120.239 0.2 1 377 . 39 LYS H H 9.026 0.05 1 378 . 39 LYS HA H 4.528 0.05 1 379 . 39 LYS HB2 H 1.636 0.05 2 380 . 39 LYS HB3 H 1.301 0.05 2 381 . 39 LYS HG2 H 0.751 0.05 1 382 . 39 LYS HG3 H 0.751 0.05 1 383 . 39 LYS C C 173.370 0.2 1 384 . 39 LYS CA C 52.645 0.2 1 385 . 39 LYS CB C 36.427 0.2 1 386 . 39 LYS CG C 22.336 0.2 1 387 . 39 LYS CD C 27.430 0.2 1 388 . 39 LYS CE C 41.984 0.2 1 389 . 39 LYS N N 127.983 0.2 1 390 . 40 ALA H H 8.061 0.05 1 391 . 40 ALA HA H 5.613 0.05 1 392 . 40 ALA HB H 1.142 0.05 1 393 . 40 ALA C C 175.333 0.2 1 394 . 40 ALA CA C 49.714 0.2 1 395 . 40 ALA CB C 23.183 0.2 1 396 . 40 ALA N N 121.981 0.2 1 397 . 41 TYR H H 9.384 0.05 1 398 . 41 TYR HA H 5.914 0.05 1 399 . 41 TYR HB2 H 3.227 0.05 2 400 . 41 TYR HB3 H 2.411 0.05 2 401 . 41 TYR HD1 H 6.816 0.05 2 402 . 41 TYR HE1 H 6.537 0.05 2 403 . 41 TYR C C 175.897 0.2 1 404 . 41 TYR CA C 55.416 0.2 1 405 . 41 TYR CB C 45.630 0.2 1 406 . 41 TYR N N 119.636 0.2 1 407 . 42 GLN H H 8.080 0.05 1 408 . 42 GLN HA H 4.713 0.05 1 409 . 42 GLN HB2 H 2.167 0.05 2 410 . 42 GLN HB3 H 2.013 0.05 2 411 . 42 GLN HG2 H 2.648 0.05 1 412 . 42 GLN HG3 H 2.648 0.05 1 413 . 42 GLN C C 171.804 0.2 1 414 . 42 GLN CA C 55.731 0.2 1 415 . 42 GLN CB C 30.240 0.2 1 416 . 42 GLN CG C 34.291 0.2 1 417 . 42 GLN N N 116.548 0.2 1 418 . 43 ALA H H 6.930 0.05 1 419 . 43 ALA HA H 4.465 0.05 1 420 . 43 ALA HB H 1.239 0.05 1 421 . 43 ALA C C 179.241 0.2 1 422 . 43 ALA CA C 53.315 0.2 1 423 . 43 ALA CB C 20.816 0.2 1 424 . 43 ALA N N 117.405 0.2 1 425 . 50 ILE CA C 58.820 0.05 1 426 . 50 ILE C C 175.498 0.2 1 427 . 50 ILE CB C 42.699 0.2 1 428 . 50 ILE CG2 C 18.553 0.2 1 429 . 51 LEU H H 8.732 0.05 1 430 . 51 LEU HA H 4.509 0.05 1 431 . 51 LEU HB2 H 1.658 0.05 1 432 . 51 LEU HB3 H 1.658 0.05 1 433 . 51 LEU HG H 1.572 0.05 1 434 . 51 LEU HD1 H 0.881 0.05 1 435 . 51 LEU HD2 H 0.881 0.05 1 436 . 51 LEU C C 179.724 0.2 1 437 . 51 LEU CA C 55.699 0.2 1 438 . 51 LEU CB C 41.957 0.2 1 439 . 51 LEU CG C 25.466 0.2 1 440 . 51 LEU CD1 C 23.529 0.2 1 441 . 51 LEU CD2 C 23.529 0.2 1 442 . 51 LEU N N 128.195 0.2 1 443 . 52 LEU H H 8.802 0.05 1 444 . 52 LEU HA H 4.216 0.05 1 445 . 52 LEU HB2 H 1.827 0.05 2 446 . 52 LEU HB3 H 1.074 0.05 2 447 . 52 LEU HG H 0.721 0.05 1 448 . 52 LEU HD1 H 0.601 0.05 1 449 . 52 LEU HD2 H 0.601 0.05 1 450 . 52 LEU C C 178.978 0.2 1 451 . 52 LEU CA C 57.833 0.2 1 452 . 52 LEU CB C 42.582 0.2 1 453 . 52 LEU CG C 27.613 0.2 1 454 . 52 LEU CD1 C 25.766 0.2 1 455 . 52 LEU CD2 C 25.766 0.2 1 456 . 52 LEU N N 129.316 0.2 1 457 . 53 SER H H 9.622 0.05 1 458 . 53 SER HA H 4.078 0.05 1 459 . 53 SER HB2 H 3.713 0.05 2 460 . 53 SER HB3 H 3.576 0.05 2 461 . 53 SER C C 175.512 0.2 1 462 . 53 SER CA C 61.152 0.2 1 463 . 53 SER CB C 61.227 0.2 1 464 . 53 SER N N 112.421 0.2 1 465 . 54 GLU H H 7.156 0.05 1 466 . 54 GLU HA H 4.447 0.05 1 467 . 54 GLU HB2 H 2.039 0.05 2 468 . 54 GLU HB3 H 2.269 0.05 2 469 . 54 GLU HG2 H 2.352 0.05 1 470 . 54 GLU HG3 H 2.352 0.05 1 471 . 54 GLU C C 176.909 0.2 1 472 . 54 GLU CA C 56.846 0.2 1 473 . 54 GLU CB C 29.515 0.2 1 474 . 54 GLU CG C 37.055 0.2 1 475 . 54 GLU N N 119.135 0.2 1 476 . 55 GLY H H 8.426 0.05 1 477 . 55 GLY HA2 H 4.420 0.05 2 478 . 55 GLY HA3 H 4.280 0.05 2 479 . 55 GLY C C 172.380 0.2 1 480 . 55 GLY CA C 44.317 0.2 1 481 . 55 GLY N N 110.229 0.2 1 482 . 56 SER H H 8.520 0.05 1 483 . 56 SER HA H 4.987 0.05 1 484 . 56 SER HB2 H 3.901 0.05 2 485 . 56 SER HB3 H 3.791 0.05 2 486 . 56 SER C C 172.529 0.2 1 487 . 56 SER CA C 56.390 0.2 1 488 . 56 SER CB C 66.357 0.2 1 489 . 56 SER N N 114.762 0.2 1 490 . 57 TYR H H 9.050 0.05 1 491 . 57 TYR HA H 5.930 0.05 1 492 . 57 TYR HB2 H 3.440 0.05 2 493 . 57 TYR HB3 H 3.042 0.05 2 494 . 57 TYR HD1 H 6.833 0.05 2 495 . 57 TYR HE1 H 6.417 0.05 2 496 . 57 TYR C C 174.225 0.2 1 497 . 57 TYR CA C 54.254 0.2 1 498 . 57 TYR CB C 38.269 0.2 1 499 . 57 TYR N N 125.375 0.2 1 500 . 58 GLU H H 8.322 0.05 1 501 . 58 GLU HA H 4.460 0.05 1 502 . 58 GLU HB2 H 2.014 0.05 1 503 . 58 GLU HB3 H 2.014 0.05 1 504 . 58 GLU HG2 H 2.269 0.05 1 505 . 58 GLU HG3 H 2.269 0.05 1 506 . 58 GLU C C 177.096 0.2 1 507 . 58 GLU CA C 55.531 0.2 1 508 . 58 GLU CB C 32.803 0.2 1 509 . 58 GLU CG C 35.656 0.2 1 510 . 58 GLU N N 126.143 0.2 1 511 . 59 GLY H H 9.166 0.05 1 512 . 59 GLY HA2 H 3.917 0.05 2 513 . 59 GLY HA3 H 3.901 0.05 2 514 . 59 GLY C C 175.492 0.2 1 515 . 59 GLY CA C 47.286 0.2 1 516 . 59 GLY N N 116.109 0.2 1 517 . 60 GLY H H 8.575 0.05 1 518 . 60 GLY HA2 H 4.332 0.05 2 519 . 60 GLY HA3 H 4.074 0.05 2 520 . 60 GLY C C 173.098 0.2 1 521 . 60 GLY CA C 45.577 0.2 1 522 . 60 GLY N N 105.631 0.2 1 523 . 61 VAL H H 7.834 0.05 1 524 . 61 VAL HA H 4.790 0.05 1 525 . 61 VAL HB H 2.218 0.05 1 526 . 61 VAL HG1 H 0.949 0.05 1 527 . 61 VAL HG2 H 0.949 0.05 1 528 . 61 VAL C C 176.713 0.2 1 529 . 61 VAL CA C 61.884 0.2 1 530 . 61 VAL CB C 34.651 0.2 1 531 . 61 VAL CG1 C 21.577 0.2 1 532 . 61 VAL CG2 C 21.577 0.2 1 533 . 61 VAL N N 121.036 0.2 1 534 . 62 ILE H H 9.377 0.05 1 535 . 62 ILE HA H 4.936 0.05 1 536 . 62 ILE HB H 1.777 0.05 1 537 . 62 ILE HG12 H 1.521 0.05 1 538 . 62 ILE HG13 H 1.521 0.05 1 539 . 62 ILE HG2 H 0.840 0.05 1 540 . 62 ILE HD1 H 0.490 0.05 1 541 . 62 ILE C C 175.271 0.2 1 542 . 62 ILE CA C 61.066 0.2 1 543 . 62 ILE CB C 40.897 0.2 1 544 . 62 ILE CG1 C 28.110 0.2 1 545 . 62 ILE CG2 C 16.966 0.2 1 546 . 62 ILE CD1 C 14.304 0.2 1 547 . 62 ILE N N 132.534 0.2 1 548 . 70 THR H H 8.079 0.05 1 549 . 70 THR HA H 5.759 0.05 1 550 . 70 THR HB H 3.992 0.05 1 551 . 70 THR HG2 H 1.380 0.05 1 552 . 70 THR C C 175.457 0.2 1 553 . 70 THR CA C 58.218 0.2 1 554 . 70 THR CB C 72.360 0.2 1 555 . 70 THR CG2 C 23.657 0.2 1 556 . 70 THR N N 109.198 0.2 1 557 . 71 PHE H H 9.306 0.05 1 558 . 71 PHE HA H 5.050 0.05 1 559 . 71 PHE HB2 H 2.546 0.05 1 560 . 71 PHE HB3 H 2.546 0.05 1 561 . 71 PHE HD1 H 6.672 0.05 1 562 . 71 PHE HE1 H 6.898 0.05 1 563 . 71 PHE HZ H 7.418 0.05 1 564 . 71 PHE C C 174.309 0.2 1 565 . 71 PHE CA C 56.612 0.2 1 566 . 71 PHE CB C 43.238 0.2 1 567 . 71 PHE N N 117.988 0.2 1 568 . 72 ASN H H 8.651 0.05 1 569 . 72 ASN HA H 4.897 0.05 1 570 . 72 ASN HB2 H 2.995 0.05 2 571 . 72 ASN HB3 H 2.821 0.05 2 572 . 72 ASN HD21 H 7.475 0.05 2 573 . 72 ASN HD22 H 6.728 0.05 2 574 . 72 ASN C C 175.776 0.2 1 575 . 72 ASN CA C 53.999 0.2 1 576 . 72 ASN CB C 41.019 0.2 1 577 . 72 ASN CG C 177.257 0.2 1 578 . 72 ASN N N 121.637 0.2 1 579 . 72 ASN ND2 N 112.078 0.2 1 580 . 73 ASP H H 8.739 0.05 1 581 . 73 ASP HA H 4.040 0.05 1 582 . 73 ASP HB2 H 3.033 0.05 2 583 . 73 ASP HB3 H 2.691 0.05 2 584 . 73 ASP C C 177.460 0.2 1 585 . 73 ASP CA C 56.755 0.2 1 586 . 73 ASP CB C 39.560 0.2 1 587 . 73 ASP N N 125.709 0.2 1 588 . 74 GLY H H 8.522 0.05 1 589 . 74 GLY HA2 H 3.426 0.05 2 590 . 74 GLY HA3 H 2.971 0.05 2 591 . 74 GLY C C 174.428 0.2 1 592 . 74 GLY CA C 45.245 0.2 1 593 . 74 GLY N N 111.049 0.2 1 594 . 75 THR H H 7.406 0.05 1 595 . 75 THR HA H 4.636 0.05 1 596 . 75 THR HB H 4.132 0.05 1 597 . 75 THR HG2 H 1.083 0.05 1 598 . 75 THR C C 175.902 0.2 1 599 . 75 THR CA C 60.553 0.2 1 600 . 75 THR CB C 72.050 0.2 1 601 . 75 THR CG2 C 20.914 0.2 1 602 . 75 THR N N 105.980 0.2 1 603 . 76 GLY H H 8.311 0.05 1 604 . 76 GLY HA2 H 3.896 0.05 2 605 . 76 GLY HA3 H 3.057 0.05 2 606 . 76 GLY C C 173.682 0.2 1 607 . 76 GLY CA C 46.088 0.2 1 608 . 76 GLY N N 112.218 0.2 1 609 . 77 HIS H H 8.581 0.05 1 610 . 77 HIS HA H 4.471 0.05 1 611 . 77 HIS HB2 H 3.225 0.05 1 612 . 77 HIS HB3 H 3.225 0.05 1 613 . 77 HIS HE1 H 8.783 0.05 1 614 . 77 HIS HD2 H 7.415 0.05 1 615 . 77 HIS C C 175.604 0.2 1 616 . 77 HIS CA C 57.118 0.2 1 617 . 77 HIS CB C 29.234 0.2 1 618 . 77 HIS N N 120.110 0.2 1 619 . 77 HIS ND1 N 178.850 0.2 1 620 . 77 HIS NE2 N 172.873 0.2 1 621 . 78 GLY H H 8.716 0.05 1 622 . 78 GLY HA2 H 4.194 0.05 2 623 . 78 GLY HA3 H 3.946 0.05 2 624 . 78 GLY C C 174.914 0.2 1 625 . 78 GLY CA C 47.200 0.2 1 626 . 78 GLY N N 113.623 0.2 1 627 . 79 ILE H H 8.601 0.05 1 628 . 79 ILE HA H 3.950 0.05 1 629 . 79 ILE HB H 1.735 0.05 1 630 . 79 ILE HG12 H 0.947 0.05 2 631 . 79 ILE HG13 H 0.882 0.05 2 632 . 79 ILE HG2 H 0.797 0.05 1 633 . 79 ILE HD1 H 0.814 0.05 1 634 . 79 ILE C C 175.367 0.2 1 635 . 79 ILE CA C 63.405 0.2 1 636 . 79 ILE CB C 37.374 0.2 1 637 . 79 ILE CG1 C 27.729 0.2 1 638 . 79 ILE CG2 C 17.186 0.2 1 639 . 79 ILE N N 128.964 0.2 1 640 . 80 ASN H H 7.031 0.05 1 641 . 80 ASN HA H 4.618 0.05 1 642 . 80 ASN HB2 H 2.745 0.05 2 643 . 80 ASN HB3 H 2.455 0.05 2 644 . 80 ASN C C 171.800 0.2 1 645 . 80 ASN CA C 50.324 0.2 1 646 . 80 ASN CB C 40.552 0.2 1 647 . 80 ASN N N 115.492 0.2 1 648 . 81 PRO HA H 4.434 0.05 1 649 . 81 PRO HB2 H 1.823 0.05 2 650 . 81 PRO HB3 H 1.718 0.05 2 651 . 81 PRO HG2 H 1.718 0.05 1 652 . 81 PRO HG3 H 1.718 0.05 1 653 . 81 PRO C C 175.524 0.2 1 654 . 81 PRO CA C 62.930 0.2 1 655 . 81 PRO CB C 34.510 0.2 1 656 . 81 PRO CG C 23.813 0.2 1 657 . 81 PRO CD C 50.734 0.2 1 658 . 82 ASP H H 7.872 0.05 1 659 . 82 ASP HA H 4.323 0.05 1 660 . 82 ASP HB2 H 2.985 0.05 2 661 . 82 ASP HB3 H 2.612 0.05 2 662 . 82 ASP C C 177.495 0.2 1 663 . 82 ASP CA C 53.165 0.2 1 664 . 82 ASP CB C 40.763 0.2 1 665 . 82 ASP N N 114.683 0.2 1 666 . 83 ASP H H 7.931 0.05 1 667 . 83 ASP HA H 4.676 0.05 1 668 . 83 ASP HB2 H 2.899 0.05 2 669 . 83 ASP HB3 H 2.507 0.05 2 670 . 83 ASP C C 175.369 0.2 1 671 . 83 ASP CA C 52.936 0.2 1 672 . 83 ASP CB C 39.845 0.2 1 673 . 83 ASP N N 117.627 0.2 1 674 . 84 CYS H H 7.177 0.05 1 675 . 84 CYS HA H 4.933 0.05 1 676 . 84 CYS HB2 H 2.892 0.05 1 677 . 84 CYS HB3 H 2.892 0.05 1 678 . 84 CYS C C 172.713 0.2 1 679 . 84 CYS CA C 56.170 0.2 1 680 . 84 CYS CB C 30.240 0.2 1 681 . 84 CYS N N 113.079 0.2 1 682 . 85 CYS H H 8.428 0.05 1 683 . 85 CYS HA H 4.978 0.05 1 684 . 85 CYS HB2 H 2.860 0.05 1 685 . 85 CYS HB3 H 2.860 0.05 1 686 . 85 CYS C C 172.551 0.2 1 687 . 85 CYS CA C 56.655 0.2 1 688 . 85 CYS CB C 30.867 0.2 1 689 . 85 CYS N N 115.754 0.2 1 690 . 86 LEU H H 8.624 0.05 1 691 . 86 LEU HA H 4.091 0.05 1 692 . 86 LEU HB2 H 1.555 0.05 2 693 . 86 LEU HB3 H 1.217 0.05 2 694 . 86 LEU HG H 1.388 0.05 1 695 . 86 LEU HD1 H 0.890 0.05 1 696 . 86 LEU HD2 H 0.890 0.05 1 697 . 86 LEU C C 176.646 0.2 1 698 . 86 LEU CA C 53.308 0.2 1 699 . 86 LEU CB C 41.700 0.2 1 700 . 86 LEU CG C 25.704 0.2 1 701 . 86 LEU CD1 C 22.893 0.2 2 702 . 86 LEU CD2 C 21.847 0.2 2 703 . 86 LEU N N 120.871 0.2 1 704 . 87 ALA H H 9.458 0.05 1 705 . 87 ALA HA H 4.205 0.05 1 706 . 87 ALA HB H 1.159 0.05 1 707 . 87 ALA C C 175.608 0.2 1 708 . 87 ALA CA C 53.008 0.2 1 709 . 87 ALA CB C 19.181 0.2 1 710 . 87 ALA N N 127.426 0.2 1 711 . 88 GLU H H 8.006 0.05 1 712 . 88 GLU HA H 4.969 0.05 1 713 . 88 GLU HB2 H 1.950 0.05 1 714 . 88 GLU HB3 H 1.950 0.05 1 715 . 88 GLU HG2 H 2.448 0.05 1 716 . 88 GLU HG3 H 2.448 0.05 1 717 . 88 GLU C C 175.479 0.2 1 718 . 88 GLU CA C 54.492 0.2 1 719 . 88 GLU CB C 32.410 0.2 1 720 . 88 GLU CG C 35.892 0.2 1 721 . 88 GLU N N 122.614 0.2 1 722 . 89 TYR H H 8.478 0.05 1 723 . 89 TYR HA H 4.971 0.05 1 724 . 89 TYR HB2 H 2.990 0.05 2 725 . 89 TYR HB3 H 2.290 0.05 2 726 . 89 TYR HD1 H 6.703 0.05 2 727 . 89 TYR HE1 H 6.310 0.05 2 728 . 89 TYR C C 173.498 0.2 1 729 . 89 TYR CA C 54.348 0.2 1 730 . 89 TYR CB C 38.710 0.2 1 731 . 89 TYR N N 126.869 0.2 1 732 . 90 PRO HA H 4.596 0.05 1 733 . 90 PRO HB2 H 2.432 0.05 2 734 . 90 PRO HB3 H 1.958 0.05 2 735 . 90 PRO HG2 H 1.958 0.05 1 736 . 90 PRO HG3 H 1.958 0.05 1 737 . 90 PRO HD2 H 4.344 0.05 2 738 . 90 PRO HD3 H 3.773 0.05 2 739 . 90 PRO C C 174.985 0.2 1 740 . 90 PRO CA C 63.390 0.2 1 741 . 90 PRO CB C 32.808 0.2 1 742 . 90 PRO CG C 27.669 0.2 1 743 . 90 PRO CD C 50.403 0.2 1 744 . 91 VAL H H 8.069 0.05 1 745 . 91 VAL HA H 5.340 0.05 1 746 . 91 VAL HB H 1.952 0.05 1 747 . 91 VAL HG1 H 0.874 0.05 1 748 . 91 VAL HG2 H 0.874 0.05 1 749 . 91 VAL C C 176.735 0.2 1 750 . 91 VAL CA C 59.645 0.2 1 751 . 91 VAL CB C 36.547 0.2 1 752 . 91 VAL CG1 C 23.318 0.2 2 753 . 91 VAL CG2 C 21.768 0.2 2 754 . 91 VAL N N 119.727 0.2 1 755 . 92 GLU H H 8.944 0.05 1 756 . 92 GLU HA H 4.471 0.05 1 757 . 92 GLU HB2 H 1.378 0.05 2 758 . 92 GLU HB3 H 1.226 0.05 2 759 . 92 GLU HG2 H 1.634 0.05 1 760 . 92 GLU HG3 H 1.634 0.05 1 761 . 92 GLU C C 174.236 0.2 1 762 . 92 GLU CA C 55.428 0.2 1 763 . 92 GLU CB C 33.224 0.2 1 764 . 92 GLU CG C 35.483 0.2 1 765 . 92 GLU N N 125.926 0.2 1 766 . 93 VAL H H 8.650 0.05 1 767 . 93 VAL HA H 4.858 0.05 1 768 . 93 VAL HB H 1.984 0.05 1 769 . 93 VAL HG1 H 0.868 0.05 1 770 . 93 VAL HG2 H 0.868 0.05 1 771 . 93 VAL C C 176.316 0.2 1 772 . 93 VAL CA C 61.738 0.2 1 773 . 93 VAL CB C 32.130 0.2 1 774 . 93 VAL CG1 C 21.128 0.2 1 775 . 93 VAL CG2 C 21.128 0.2 1 776 . 93 VAL N N 125.717 0.2 1 777 . 94 LYS H H 8.860 0.05 1 778 . 94 LYS HA H 4.616 0.05 1 779 . 94 LYS HB2 H 1.659 0.05 1 780 . 94 LYS HB3 H 1.659 0.05 1 781 . 94 LYS HG2 H 1.109 0.05 2 782 . 94 LYS HG3 H 0.997 0.05 2 783 . 94 LYS HD2 H 1.226 0.05 2 784 . 94 LYS HD3 H 1.103 0.05 2 785 . 94 LYS HE2 H 2.424 0.05 2 786 . 94 LYS HE3 H 2.355 0.05 2 787 . 94 LYS C C 176.540 0.2 1 788 . 94 LYS CA C 54.765 0.2 1 789 . 94 LYS CB C 33.343 0.2 1 790 . 94 LYS CG C 24.084 0.2 1 791 . 94 LYS CD C 28.685 0.2 1 792 . 94 LYS CE C 41.521 0.2 1 793 . 94 LYS N N 129.092 0.2 1 794 . 95 GLY H H 8.961 0.05 1 795 . 95 GLY HA2 H 3.985 0.05 2 796 . 95 GLY HA3 H 3.631 0.05 2 797 . 95 GLY C C 173.560 0.2 1 798 . 95 GLY CA C 47.293 0.2 1 799 . 95 GLY N N 117.270 0.2 1 800 . 96 ASP H H 8.706 0.05 1 801 . 96 ASP HA H 4.746 0.05 1 802 . 96 ASP HB2 H 3.019 0.05 2 803 . 96 ASP HB3 H 2.684 0.05 2 804 . 96 ASP C C 174.604 0.2 1 805 . 96 ASP CA C 54.330 0.2 1 806 . 96 ASP CB C 41.777 0.2 1 807 . 96 ASP N N 124.127 0.2 1 808 . 97 ASP H H 8.094 0.05 1 809 . 97 ASP HA H 5.109 0.05 1 810 . 97 ASP HB2 H 3.119 0.05 2 811 . 97 ASP HB3 H 2.234 0.05 2 812 . 97 ASP C C 173.647 0.2 1 813 . 97 ASP CA C 54.722 0.2 1 814 . 97 ASP CB C 44.756 0.2 1 815 . 97 ASP N N 118.986 0.2 1 816 . 98 ILE H H 8.658 0.05 1 817 . 98 ILE HA H 4.255 0.05 1 818 . 98 ILE HB H 1.833 0.05 1 819 . 98 ILE HG12 H 1.385 0.05 2 820 . 98 ILE HG13 H 0.811 0.05 2 821 . 98 ILE HG2 H 0.597 0.05 1 822 . 98 ILE HD1 H 0.597 0.05 1 823 . 98 ILE C C 174.220 0.2 1 824 . 98 ILE CA C 61.634 0.2 1 825 . 98 ILE CB C 37.896 0.2 1 826 . 98 ILE CG1 C 27.962 0.2 1 827 . 98 ILE CG2 C 17.570 0.2 1 828 . 98 ILE CD1 C 14.352 0.2 1 829 . 98 ILE N N 120.562 0.2 1 830 . 99 TYR H H 9.255 0.05 1 831 . 99 TYR HA H 5.402 0.05 1 832 . 99 TYR HB2 H 3.265 0.05 2 833 . 99 TYR HB3 H 2.678 0.05 2 834 . 99 TYR HD1 H 7.049 0.05 2 835 . 99 TYR HE1 H 6.745 0.05 2 836 . 99 TYR C C 175.183 0.2 1 837 . 99 TYR CA C 55.753 0.2 1 838 . 99 TYR CB C 40.660 0.2 1 839 . 99 TYR N N 127.524 0.2 1 840 . 100 VAL H H 8.863 0.05 1 841 . 100 VAL HA H 5.585 0.05 1 842 . 100 VAL HB H 1.693 0.05 1 843 . 100 VAL HG1 H 0.710 0.05 1 844 . 100 VAL HG2 H 0.710 0.05 1 845 . 100 VAL C C 174.670 0.2 1 846 . 100 VAL CA C 59.034 0.2 1 847 . 100 VAL CB C 37.004 0.2 1 848 . 100 VAL CG1 C 21.481 0.2 1 849 . 100 VAL CG2 C 21.481 0.2 1 850 . 100 VAL N N 115.939 0.2 1 851 . 101 SER H H 7.430 0.05 1 852 . 101 SER HA H 4.894 0.05 1 853 . 101 SER HB2 H 2.956 0.05 2 854 . 101 SER HB3 H 1.816 0.05 2 855 . 101 SER C C 174.268 0.2 1 856 . 101 SER CA C 55.220 0.2 1 857 . 101 SER CB C 63.400 0.2 1 858 . 101 SER N N 118.844 0.2 1 859 . 102 THR H H 8.495 0.05 1 860 . 102 THR HA H 4.585 0.05 1 861 . 102 THR HB H 4.329 0.05 1 862 . 102 THR HG2 H 0.477 0.05 1 863 . 102 THR C C 175.501 0.2 1 864 . 102 THR CA C 60.988 0.2 1 865 . 102 THR CB C 69.224 0.2 1 866 . 102 THR CG2 C 20.753 0.2 1 867 . 102 THR N N 114.116 0.2 1 868 . 103 LYS H H 7.350 0.05 1 869 . 103 LYS HA H 4.032 0.05 1 870 . 103 LYS HB2 H 1.768 0.05 2 871 . 103 LYS HB3 H 1.661 0.05 2 872 . 103 LYS HG2 H 1.424 0.05 2 873 . 103 LYS HG3 H 1.357 0.05 2 874 . 103 LYS HD2 H 1.654 0.05 1 875 . 103 LYS HD3 H 1.654 0.05 1 876 . 103 LYS HE2 H 2.972 0.05 2 877 . 103 LYS HE3 H 2.934 0.05 2 878 . 103 LYS C C 178.186 0.2 1 879 . 103 LYS CA C 57.784 0.2 1 880 . 103 LYS CB C 32.163 0.2 1 881 . 103 LYS CG C 24.203 0.2 1 882 . 103 LYS CD C 28.944 0.2 1 883 . 103 LYS CE C 42.039 0.2 1 884 . 103 LYS N N 122.560 0.2 1 885 . 104 GLY H H 8.970 0.05 1 886 . 104 GLY HA2 H 4.103 0.05 2 887 . 104 GLY HA3 H 3.717 0.05 2 888 . 104 GLY C C 173.321 0.2 1 889 . 104 GLY CA C 45.587 0.2 1 890 . 104 GLY N N 113.882 0.2 1 891 . 105 ILE H H 7.570 0.05 1 892 . 105 ILE HA H 4.245 0.05 1 893 . 105 ILE HB H 1.766 0.05 1 894 . 105 ILE HG12 H 1.360 0.05 2 895 . 105 ILE HG13 H 1.075 0.05 2 896 . 105 ILE HG2 H 0.311 0.05 1 897 . 105 ILE HD1 H 0.932 0.05 1 898 . 105 ILE C C 175.056 0.2 1 899 . 105 ILE CA C 60.223 0.2 1 900 . 105 ILE CB C 38.662 0.2 1 901 . 105 ILE CG1 C 27.002 0.2 1 902 . 105 ILE CG2 C 17.138 0.2 1 903 . 105 ILE CD1 C 13.023 0.2 1 904 . 105 ILE N N 121.540 0.2 1 905 . 106 LEU H H 8.464 0.05 1 906 . 106 LEU HA H 4.967 0.05 1 907 . 106 LEU HB2 H 1.570 0.05 1 908 . 106 LEU HB3 H 1.570 0.05 1 909 . 106 LEU HG H 0.937 0.05 1 910 . 106 LEU HD1 H 0.299 0.05 1 911 . 106 LEU HD2 H 0.299 0.05 1 912 . 106 LEU C C 173.778 0.2 1 913 . 106 LEU CA C 51.464 0.2 1 914 . 106 LEU CB C 43.012 0.2 1 915 . 106 LEU N N 130.368 0.2 1 916 . 107 PRO HA H 4.000 0.05 1 917 . 107 PRO HB2 H 2.125 0.05 2 918 . 107 PRO HB3 H 1.683 0.05 2 919 . 107 PRO HG2 H 1.918 0.05 1 920 . 107 PRO HG3 H 1.918 0.05 1 921 . 107 PRO HD2 H 3.559 0.05 1 922 . 107 PRO HD3 H 3.559 0.05 1 923 . 107 PRO C C 176.186 0.2 1 924 . 107 PRO CA C 62.410 0.2 1 925 . 107 PRO CB C 32.910 0.2 1 926 . 107 PRO CG C 27.879 0.2 1 927 . 107 PRO CD C 50.424 0.2 1 928 . 108 ASN H H 9.384 0.05 1 929 . 108 ASN HA H 4.953 0.05 1 930 . 108 ASN HB2 H 3.031 0.05 2 931 . 108 ASN HB3 H 2.839 0.05 2 932 . 108 ASN HD21 H 7.608 0.05 2 933 . 108 ASN HD22 H 6.928 0.05 2 934 . 108 ASN C C 175.941 0.2 1 935 . 108 ASN CA C 52.942 0.2 1 936 . 108 ASN CB C 39.765 0.2 1 937 . 108 ASN CG C 176.964 0.2 1 938 . 108 ASN N N 120.768 0.2 1 939 . 108 ASN ND2 N 112.553 0.2 1 940 . 109 LYS H H 8.595 0.05 1 941 . 109 LYS HA H 4.829 0.05 1 942 . 109 LYS HB2 H 1.804 0.05 2 943 . 109 LYS HB3 H 1.630 0.05 2 944 . 109 LYS HG2 H 1.383 0.05 1 945 . 109 LYS HG3 H 1.383 0.05 1 946 . 109 LYS C C 175.636 0.2 1 947 . 109 LYS CA C 54.688 0.2 1 948 . 109 LYS CB C 35.116 0.2 1 949 . 109 LYS CG C 24.484 0.2 1 950 . 109 LYS CD C 28.957 0.2 1 951 . 109 LYS CE C 42.120 0.2 1 952 . 109 LYS N N 121.917 0.2 1 953 . 110 ALA H H 8.353 0.05 1 954 . 110 ALA HA H 4.490 0.05 1 955 . 110 ALA HB H 1.571 0.05 1 956 . 110 ALA C C 176.900 0.2 1 957 . 110 ALA CA C 51.882 0.2 1 958 . 110 ALA CB C 19.987 0.2 1 959 . 110 ALA N N 126.196 0.2 1 960 . 111 HIS H H 8.502 0.05 1 961 . 111 HIS HA H 4.791 0.05 1 962 . 111 HIS HB2 H 3.386 0.05 1 963 . 111 HIS HB3 H 3.386 0.05 1 964 . 111 HIS HE1 H 8.458 0.05 1 965 . 111 HIS HD2 H 7.277 0.05 1 966 . 111 HIS C C 173.872 0.2 1 967 . 111 HIS CA C 55.321 0.2 1 968 . 111 HIS CB C 29.492 0.2 1 969 . 111 HIS N N 117.975 0.2 1 970 . 111 HIS ND1 N 181.529 0.2 1 971 . 111 HIS NE2 N 173.452 0.2 1 972 . 112 SER H H 8.280 0.05 1 973 . 112 SER HA H 4.395 0.05 1 974 . 112 SER HB2 H 3.963 0.05 1 975 . 112 SER HB3 H 3.963 0.05 1 976 . 112 SER C C 179.106 0.2 1 977 . 112 SER CA C 60.163 0.2 1 978 . 112 SER CB C 64.665 0.2 1 979 . 112 SER N N 122.481 0.2 1 stop_ save_