data_5668 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and side chain 1H, 13C, and 15N chemical shift assignments for Zinc-containing 3-methyladenine DNA glycosylase I (TAG) from Escherichia coli ; _BMRB_accession_number 5668 _BMRB_flat_file_name bmr5668.str _Entry_type original _Submission_date 2003-01-23 _Accession_date 2003-01-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stivers James T. . 2 Drohat Alexander C. . 3 Cao Chunyang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 1046 "13C chemical shifts" 786 "15N chemical shifts" 193 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-10-08 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5398 '3-methyladenine DNA glycosylase I (TAG) without zinc' stop_ _Original_release_date 2003-10-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Novel Zinc Snap Motif Conveys Structural Stability to 3-Methyladenine DNA Glycosylase I ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22638406 _PubMed_ID 12654914 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kwon Keehwan . . 2 Cao Chunyang . . 3 Stivers James T. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 278 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 19442 _Page_last 19446 _Year 2003 _Details . loop_ _Keyword TAG '3-Methyladenine DNA glycosylase I' 'helix-hairpin-helix superfamily' 'DNA repair' stop_ save_ ################################## # Molecular system description # ################################## save_system_TAG _Saveframe_category molecular_system _Mol_system_name '3-methyladenine DNA glycosylase I' _Abbreviation_common TAG _Enzyme_commission_number 3.2.2.20 loop_ _Mol_system_component_name _Mol_label '3-methyladenine DNA glycosylase I' $TAG 'Zinc ion (II)' $ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'other bound and free' loop_ _Biological_function ; HYDROLYSIS OF DEOXYRIBOSE N-GLYCOSIDIC BOND TO EXCISE 3-METHYLADENINE FROM DAMAGED DNA POLYMER FORMED BY ALKYLATION LESIONS ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TAG _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common '3-methyladenine DNA glycosylase I' _Abbreviation_common TAG _Molecular_mass 21114 _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 187 _Mol_residue_sequence ; MERCGWVSQDPLYIAYHDNE WGVPETDSKKLFEMICLEGQ QAGLSWITVLKKRENYRACF HQFDPVKVAAMQEEDVERLV QDAGIIRHRGKIQAIIGNAR AYLQMEQNGEPFADFVWSFV NHQPQMTQATTLSEIPTSTP ASDALSKALKKRGFKFVGTT ICYSFMQACGLVNDHVVGCC CYPGNKP ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 ARG 4 CYS 5 GLY 6 TRP 7 VAL 8 SER 9 GLN 10 ASP 11 PRO 12 LEU 13 TYR 14 ILE 15 ALA 16 TYR 17 HIS 18 ASP 19 ASN 20 GLU 21 TRP 22 GLY 23 VAL 24 PRO 25 GLU 26 THR 27 ASP 28 SER 29 LYS 30 LYS 31 LEU 32 PHE 33 GLU 34 MET 35 ILE 36 CYS 37 LEU 38 GLU 39 GLY 40 GLN 41 GLN 42 ALA 43 GLY 44 LEU 45 SER 46 TRP 47 ILE 48 THR 49 VAL 50 LEU 51 LYS 52 LYS 53 ARG 54 GLU 55 ASN 56 TYR 57 ARG 58 ALA 59 CYS 60 PHE 61 HIS 62 GLN 63 PHE 64 ASP 65 PRO 66 VAL 67 LYS 68 VAL 69 ALA 70 ALA 71 MET 72 GLN 73 GLU 74 GLU 75 ASP 76 VAL 77 GLU 78 ARG 79 LEU 80 VAL 81 GLN 82 ASP 83 ALA 84 GLY 85 ILE 86 ILE 87 ARG 88 HIS 89 ARG 90 GLY 91 LYS 92 ILE 93 GLN 94 ALA 95 ILE 96 ILE 97 GLY 98 ASN 99 ALA 100 ARG 101 ALA 102 TYR 103 LEU 104 GLN 105 MET 106 GLU 107 GLN 108 ASN 109 GLY 110 GLU 111 PRO 112 PHE 113 ALA 114 ASP 115 PHE 116 VAL 117 TRP 118 SER 119 PHE 120 VAL 121 ASN 122 HIS 123 GLN 124 PRO 125 GLN 126 MET 127 THR 128 GLN 129 ALA 130 THR 131 THR 132 LEU 133 SER 134 GLU 135 ILE 136 PRO 137 THR 138 SER 139 THR 140 PRO 141 ALA 142 SER 143 ASP 144 ALA 145 LEU 146 SER 147 LYS 148 ALA 149 LEU 150 LYS 151 LYS 152 ARG 153 GLY 154 PHE 155 LYS 156 PHE 157 VAL 158 GLY 159 THR 160 THR 161 ILE 162 CYS 163 TYR 164 SER 165 PHE 166 MET 167 GLN 168 ALA 169 CYS 170 GLY 171 LEU 172 VAL 173 ASN 174 ASP 175 HIS 176 VAL 177 VAL 178 GLY 179 CYS 180 CYS 181 CYS 182 TYR 183 PRO 184 GLY 185 ASN 186 LYS 187 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 5398 TAG 100.00 187 100.00 100.00 1.03e-138 PDB 1LMZ "Solution Structure Of 3-Methyladenine Dna Glycosylase I (Tag)" 100.00 187 100.00 100.00 1.03e-138 PDB 1NKU "Nmr Solution Structure Of Zinc-Binding Protein 3- Methyladenine Dna Glycosylase I (Tag)" 100.00 187 100.00 100.00 1.03e-138 PDB 1P7M "Solution Structure And Base Perturbation Studies Reveal A Novel Mode Of Alkylated Base Recognition By 3- Methyladenine Dna Glyc" 100.00 187 100.00 100.00 1.03e-138 DBJ BAB37857 "3-methyl-adenine DNA glycosylase I [Escherichia coli O157:H7 str. Sakai]" 100.00 187 98.93 99.47 3.99e-137 DBJ BAE77746 "3-methyl-adenine DNA glycosylase I, constitutive [Escherichia coli str. K-12 substr. W3110]" 100.00 187 98.40 98.93 2.56e-136 DBJ BAG79346 "3-methyl-adenine DNA glycosylase I [Escherichia coli SE11]" 100.00 187 98.93 99.47 5.72e-137 DBJ BAI28206 "3-methyl-adenine DNA glycosylase I, constitutive [Escherichia coli O26:H11 str. 11368]" 100.00 187 98.93 99.47 5.72e-137 DBJ BAI33380 "3-methyl-adenine DNA glycosylase I, constitutive [Escherichia coli O103:H2 str. 12009]" 100.00 187 98.93 99.47 5.72e-137 EMBL CAA27472 "unnamed protein product [Escherichia coli]" 100.00 187 98.40 98.93 2.56e-136 EMBL CAP78009 "DNA-3-methyladenine glycosylase 1 [Escherichia coli LF82]" 100.00 187 98.40 100.00 5.66e-137 EMBL CAQ33867 "3-methyl-adenine DNA glycosylase I, constitutive [Escherichia coli BL21(DE3)]" 100.00 187 100.00 100.00 1.03e-138 EMBL CAR00511 "3-methyl-adenine DNA glycosylase I, constitutive [Escherichia coli IAI1]" 100.00 187 98.93 99.47 5.72e-137 EMBL CAR05177 "3-methyl-adenine DNA glycosylase I, constitutive [Escherichia coli S88]" 100.00 187 98.40 100.00 5.66e-137 GB AAA24658 "3-methyladenine-DNA glycosylase I (tag) [Escherichia coli]" 100.00 187 98.40 98.93 2.56e-136 GB AAB18526 "3-methyladenine DNA glycosylase I, constitutive [Escherichia coli str. K-12 substr. MG1655]" 100.00 187 98.40 98.93 2.56e-136 GB AAC76573 "3-methyl-adenine DNA glycosylase I, constitutive [Escherichia coli str. K-12 substr. MG1655]" 100.00 187 98.40 98.93 2.56e-136 GB AAG58698 "3-methyladenine DNA glycosylase I [Escherichia coli O157:H7 str. EDL933]" 100.00 187 98.93 99.47 3.99e-137 GB AAN82803 "DNA-3-methyladenine glycosylase I [Escherichia coli CFT073]" 100.00 242 98.93 100.00 4.69e-137 REF NP_290134 "3-methyladenine DNA glycosylase [Escherichia coli O157:H7 str. EDL933]" 100.00 187 98.93 99.47 3.99e-137 REF NP_312461 "3-methyladenine DNA glycosylase [Escherichia coli O157:H7 str. Sakai]" 100.00 187 98.93 99.47 3.99e-137 REF NP_418005 "3-methyl-adenine DNA glycosylase I, constitutive [Escherichia coli str. K-12 substr. MG1655]" 100.00 187 98.40 98.93 2.56e-136 REF NP_756229 "3-methyl-adenine DNA glycosylase I [Escherichia coli CFT073]" 100.00 187 98.93 100.00 3.50e-137 REF WP_000438929 "MULTISPECIES: DNA-3-methyladenine glycosylase [Escherichia]" 99.47 187 97.85 99.46 5.97e-135 SP P05100 "RecName: Full=DNA-3-methyladenine glycosylase 1; AltName: Full=3-methyladenine-DNA glycosylase I, constitutive; Short=TAG I; Al" 100.00 187 98.40 98.93 2.56e-136 stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type non-polymer _Name_common "ZN (ZINC ION)" _BMRB_code . _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 2 09:48:05 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? 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 $TAG 'E. Coli' 562 Bacteria . Escherichia coli 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 $TAG '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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $TAG . mM 0.5 1.0 . 'sodium phosphate buffer' 10 mM . . . NaCl 100 mM . . . DTT 3 mM . . . NaN3 0.3 mM . . . stop_ save_ save_Sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $TAG . mM 0.5 1.0 [U-15N] 'sodium phosphate buffer' 10 mM . . . NaCl 100 mM . . . DTT 3 mM . . . NaN3 0.3 mM . . . stop_ save_ save_Sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $TAG . mM 0.5 1.0 '[U-13C; U-15N]' 'sodium phosphate buffer' 10 mM . . . NaCl 100 mM . . . DTT 3 mM . . . NaN3 0.3 mM . . . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details 'Delaglio, F. et al. J Biomol. NMR 6, 277-93 (1995).' save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3 loop_ _Task 'data analysis' stop_ _Details 'T.D. Goddard and D.G. Kneller, University of California, San Francisco.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_13C-edited_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited HSQC' _Sample_label . save_ save_15N-edited_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited HSQC' _Sample_label . save_ save_2D_NOESY_(t_=_125_ms)_in_D2O_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY (t = 125 ms) in D2O' _Sample_label . save_ save_2D_TOCSY_in_D2O_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY in D2O' _Sample_label . save_ save_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _Sample_label . save_ save_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_HBHA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _Sample_label . save_ save_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_HCCH-COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _Sample_label . save_ save_15N-edited_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY' _Sample_label . save_ save_15N-edited_NOESY_(t_=_125_ms)_14 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY (t = 125 ms)' _Sample_label . save_ save_13C-edited_NOESY_aliphatic_(t_=_125_ms)_15 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY aliphatic (t = 125 ms)' _Sample_label . save_ save_13C-edited_NOESY_aromatic_(t_=_125_ms)_16 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY aromatic (t = 125 ms)' _Sample_label . save_ save_4D_13C,13C-edited_NOESY_(t_=_100_ms)_17 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C,13C-edited NOESY (t = 100 ms)' _Sample_label . save_ save_2D_1H,_15N_LR-HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H, 15N LR-HSQC' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY (t = 125 ms) in D2O' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY in D2O' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name HCACO _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_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_10 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_11 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_12 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_13 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_14 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited NOESY (t = 125 ms)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_15 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY aliphatic (t = 125 ms)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_16 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-edited NOESY aromatic (t = 125 ms)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_17 _Saveframe_category NMR_applied_experiment _Experiment_name '4D 13C,13C-edited NOESY (t = 100 ms)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H, 15N LR-HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_condition_1 _Saveframe_category sample_conditions _Details 'The pH was determined at 4C.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 0.1 pH temperature 293 1 K 'ionic strength' 110 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation 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_1 _Saveframe_category assigned_chemical_shifts _Details 'None of the methyl or methylene resonances are stereospecifically assigned.' loop_ _Experiment_label '13C-edited HSQC' '15N-edited HSQC' '2D NOESY (t = 125 ms) in D2O' '2D TOCSY in D2O' HNCA HNCO HCACO HNCACB CBCA(CO)NH HBHA(CO)NH HCCH-TOCSY HCCH-COSY '15N-edited TOCSY' '15N-edited NOESY (t = 125 ms)' '13C-edited NOESY aliphatic (t = 125 ms)' '13C-edited NOESY aromatic (t = 125 ms)' '4D 13C,13C-edited NOESY (t = 100 ms)' '2D 1H, 15N LR-HSQC' stop_ _Sample_conditions_label $sample_condition_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name '3-methyladenine DNA glycosylase I' _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 HA H 4.058 0.02 1 2 . 1 MET HB2 H 2.104 0.02 1 3 . 1 MET HB3 H 2.104 0.02 1 4 . 1 MET HE H 2.105 0.02 1 5 . 1 MET HG2 H 2.539 0.02 1 6 . 1 MET HG3 H 2.539 0.02 1 7 . 1 MET C C 171.9 0.08 1 8 . 1 MET CA C 54.90 0.08 1 9 . 1 MET CB C 32.95 0.08 1 10 . 1 MET CE C 16.80 0.08 1 11 . 1 MET CG C 30.88 0.08 1 12 . 2 GLU HA H 4.429 0.02 1 13 . 2 GLU HB2 H 1.936 0.02 1 14 . 2 GLU HB3 H 1.936 0.02 1 15 . 2 GLU H H 8.837 0.02 1 16 . 2 GLU HG2 H 2.116 0.02 2 17 . 2 GLU HG3 H 2.141 0.02 2 18 . 2 GLU C C 174.5 0.08 1 19 . 2 GLU CA C 55.43 0.08 1 20 . 2 GLU CB C 30.84 0.08 1 21 . 2 GLU CG C 35.67 0.08 1 22 . 2 GLU N N 125.4 0.08 1 23 . 3 ARG HA H 5.620 0.02 1 24 . 3 ARG HB2 H 1.106 0.02 1 25 . 3 ARG HB3 H 1.106 0.02 1 26 . 3 ARG HE H 9.574 0.02 1 27 . 3 ARG HD2 H 2.907 0.02 1 28 . 3 ARG HD3 H 2.907 0.02 1 29 . 3 ARG H H 8.221 0.02 1 30 . 3 ARG HG2 H 0.7080 0.02 2 31 . 3 ARG HG3 H 1.473 0.02 2 32 . 3 ARG C C 175.6 0.08 1 33 . 3 ARG CA C 53.72 0.08 1 34 . 3 ARG CB C 35.00 0.08 1 35 . 3 ARG CD C 42.60 0.08 1 36 . 3 ARG N N 119.8 0.08 1 37 . 3 ARG NE N 86.37 0.08 1 38 . 4 CYS HA H 3.856 0.02 1 39 . 4 CYS HB2 H 2.445 0.02 1 40 . 4 CYS HB3 H 2.445 0.02 1 41 . 4 CYS H H 6.912 0.02 1 42 . 4 CYS C C 178.0 0.08 1 43 . 4 CYS CA C 62.47 0.08 1 44 . 4 CYS CB C 31.03 0.08 1 45 . 4 CYS N N 118.9 0.08 1 46 . 5 GLY HA2 H 3.789 0.02 1 47 . 5 GLY HA3 H 3.789 0.02 1 48 . 5 GLY H H 8.932 0.02 1 49 . 5 GLY C C 173.3 0.08 1 50 . 5 GLY CA C 47.03 0.08 1 51 . 5 GLY N N 109.6 0.08 1 52 . 6 TRP HD1 H 7.254 0.02 1 53 . 6 TRP HE1 H 9.504 0.02 1 54 . 6 TRP HA H 4.551 0.02 1 55 . 6 TRP HB2 H 3.058 0.02 2 56 . 6 TRP HB3 H 3.523 0.02 2 57 . 6 TRP H H 6.482 0.02 1 58 . 6 TRP C C 176.8 0.08 1 59 . 6 TRP CA C 54.71 0.08 1 60 . 6 TRP CB C 28.19 0.08 1 61 . 6 TRP CD1 C 128.0 0.08 1 62 . 6 TRP N N 114.5 0.08 1 63 . 6 TRP NE1 N 130.1 0.08 1 64 . 7 VAL HA H 3.143 0.02 1 65 . 7 VAL HB H 1.357 0.02 1 66 . 7 VAL H H 6.815 0.02 1 67 . 7 VAL HG1 H -0.3879 0.02 2 68 . 7 VAL HG2 H 0.3268 0.02 2 69 . 7 VAL C C 175.4 0.08 1 70 . 7 VAL CA C 63.60 0.08 1 71 . 7 VAL CB C 30.35 0.08 1 72 . 7 VAL CG1 C 21.42 0.08 2 73 . 7 VAL CG2 C 21.82 0.08 2 74 . 7 VAL N N 120.1 0.08 1 75 . 8 SER HA H 4.263 0.02 1 76 . 8 SER CA C 55.99 0.08 1 77 . 10 ASP HA H 4.818 0.02 1 78 . 10 ASP CA C 52.32 0.08 1 79 . 11 PRO HA H 4.344 0.02 1 80 . 11 PRO HB2 H 2.020 0.02 2 81 . 11 PRO HB3 H 2.433 0.02 2 82 . 11 PRO HD2 H 3.798 0.02 2 83 . 11 PRO HD3 H 4.042 0.02 2 84 . 11 PRO HG2 H 2.048 0.02 2 85 . 11 PRO HG3 H 2.108 0.02 2 86 . 11 PRO C C 179.4 0.08 1 87 . 11 PRO CA C 64.88 0.08 1 88 . 11 PRO CB C 32.05 0.08 1 89 . 11 PRO CD C 50.98 0.08 1 90 . 11 PRO CG C 27.16 0.08 1 91 . 12 LEU HA H 4.260 0.02 1 92 . 12 LEU HB2 H 1.575 0.02 2 93 . 12 LEU HB3 H 1.663 0.02 2 94 . 12 LEU HD1 H 0.8140 0.02 2 95 . 12 LEU HD2 H 0.9629 0.02 2 96 . 12 LEU H H 8.971 0.02 1 97 . 12 LEU HG H 1.642 0.02 1 98 . 12 LEU C C 179.5 0.08 1 99 . 12 LEU CA C 57.23 0.08 1 100 . 12 LEU CB C 42.09 0.08 1 101 . 12 LEU CD1 C 24.90 0.08 2 102 . 12 LEU CD2 C 24.15 0.08 2 103 . 12 LEU CG C 26.83 0.08 1 104 . 12 LEU N N 120.5 0.08 1 105 . 13 TYR HA H 4.892 0.02 1 106 . 13 TYR HB2 H 3.039 0.02 2 107 . 13 TYR HB3 H 3.174 0.02 2 108 . 13 TYR HE1 H 7.111 0.02 1 109 . 13 TYR HE2 H 7.111 0.02 1 110 . 13 TYR HD1 H 7.564 0.02 1 111 . 13 TYR HD2 H 7.564 0.02 1 112 . 13 TYR C C 178.5 0.08 1 113 . 13 TYR CA C 55.82 0.08 1 114 . 13 TYR CB C 37.85 0.08 1 115 . 13 TYR CD1 C 130.0 0.08 1 116 . 13 TYR CD2 C 130.0 0.08 1 117 . 13 TYR CE1 C 118.1 0.08 1 118 . 13 TYR CE2 C 118.1 0.08 1 119 . 14 ILE HA H 3.319 0.02 1 120 . 14 ILE HB H 1.753 0.02 1 121 . 14 ILE HD1 H 0.7369 0.02 1 122 . 14 ILE H H 8.169 0.02 1 123 . 14 ILE HG12 H 0.6924 0.02 2 124 . 14 ILE HG13 H 1.707 0.02 2 125 . 14 ILE HG2 H 0.7548 0.02 1 126 . 14 ILE C C 177.0 0.08 1 127 . 14 ILE CA C 66.33 0.08 1 128 . 14 ILE CB C 37.92 0.08 1 129 . 14 ILE CD1 C 13.04 0.08 1 130 . 14 ILE CG1 C 29.49 0.08 2 131 . 14 ILE CG2 C 16.13 0.08 2 132 . 14 ILE N N 120.5 0.08 1 133 . 15 ALA HA H 4.145 0.02 1 134 . 15 ALA HB H 1.569 0.02 1 135 . 15 ALA H H 8.141 0.02 1 136 . 15 ALA C C 179.6 0.08 1 137 . 15 ALA CA C 55.09 0.08 1 138 . 15 ALA CB C 17.64 0.08 1 139 . 15 ALA N N 120.2 0.08 1 140 . 16 TYR HA H 4.578 0.02 1 141 . 16 TYR HB2 H 3.408 0.02 2 142 . 16 TYR HB3 H 3.652 0.02 2 143 . 16 TYR HE1 H 7.091 0.02 1 144 . 16 TYR HE2 H 7.091 0.02 1 145 . 16 TYR HD1 H 7.446 0.02 1 146 . 16 TYR HD2 H 7.446 0.02 1 147 . 16 TYR H H 7.685 0.02 1 148 . 16 TYR C C 178.1 0.08 1 149 . 16 TYR CA C 61.40 0.08 1 150 . 16 TYR CB C 39.61 0.08 1 151 . 16 TYR CD1 C 132.5 0.08 1 152 . 16 TYR CD2 C 132.5 0.08 1 153 . 16 TYR CE1 C 119.5 0.08 1 154 . 16 TYR CE2 C 119.5 0.08 1 155 . 16 TYR N N 117.5 0.08 1 156 . 17 HIS HA H 4.044 0.02 1 157 . 17 HIS HB2 H 2.878 0.02 2 158 . 17 HIS HB3 H 3.328 0.02 2 159 . 17 HIS HD2 H 6.216 0.01 1 160 . 17 HIS HE1 H 7.889 0.01 1 161 . 17 HIS H H 9.088 0.02 1 162 . 17 HIS C C 175.0 0.08 1 163 . 17 HIS CA C 60.22 0.08 1 164 . 17 HIS CB C 28.52 0.08 1 165 . 17 HIS CD2 C 126.23 0.06 1 166 . 17 HIS CE1 C 138.32 0.04 1 167 . 17 HIS N N 120.5 0.08 1 168 . 17 HIS ND1 N 178.95 0.00 1 169 . 17 HIS NE2 N 213.77 0.00 1 170 . 18 ASP HA H 4.404 0.02 1 171 . 18 ASP HB2 H 2.521 0.02 2 172 . 18 ASP HB3 H 2.749 0.02 2 173 . 18 ASP H H 8.772 0.02 1 174 . 18 ASP C C 177.3 0.08 1 175 . 18 ASP CA C 55.87 0.08 1 176 . 18 ASP CB C 39.77 0.08 1 177 . 18 ASP N N 115.7 0.08 1 178 . 19 ASN HA H 4.950 0.02 1 179 . 19 ASN HB2 H 2.829 0.02 2 180 . 19 ASN HB3 H 2.956 0.02 2 181 . 19 ASN H H 8.228 0.02 1 182 . 19 ASN C C 175.3 0.08 1 183 . 19 ASN CA C 53.52 0.08 1 184 . 19 ASN CB C 40.87 0.08 1 185 . 19 ASN N N 111.8 0.08 1 186 . 20 GLU HA H 4.540 0.02 1 187 . 20 GLU HB2 H 2.018 0.02 1 188 . 20 GLU HB3 H 2.018 0.02 1 189 . 20 GLU H H 7.747 0.02 1 190 . 20 GLU HG2 H 2.253 0.02 1 191 . 20 GLU HG3 H 2.253 0.02 1 192 . 20 GLU C C 175.4 0.08 1 193 . 20 GLU CA C 57.73 0.08 1 194 . 20 GLU CB C 33.33 0.08 1 195 . 20 GLU N N 118.0 0.08 1 196 . 21 TRP HD1 H 7.625 0.02 1 197 . 21 TRP HE1 H 10.43 0.02 1 198 . 21 TRP HZ2 H 6.946 0.02 1 199 . 21 TRP HA H 4.130 0.02 1 200 . 21 TRP HB2 H 3.276 0.02 1 201 . 21 TRP HB3 H 3.276 0.02 1 202 . 21 TRP H H 7.743 0.02 1 203 . 21 TRP C C 177.4 0.08 1 204 . 21 TRP CA C 61.47 0.08 1 205 . 21 TRP CB C 28.86 0.08 1 206 . 21 TRP CD1 C 127.5 0.08 1 207 . 21 TRP CZ2 C 114.4 0.08 1 208 . 21 TRP N N 121.1 0.08 1 209 . 21 TRP NE1 N 131.8 0.08 1 210 . 22 GLY HA2 H 3.287 0.02 2 211 . 22 GLY HA3 H 3.708 0.02 2 212 . 22 GLY H H 7.455 0.02 1 213 . 22 GLY C C 173.0 0.08 1 214 . 22 GLY CA C 45.91 0.08 1 215 . 22 GLY N N 115.7 0.08 1 216 . 23 VAL HA H 4.197 0.02 1 217 . 23 VAL HB H 2.115 0.02 1 218 . 23 VAL H H 7.496 0.02 1 219 . 23 VAL HG2 H 0.9020 0.02 2 220 . 23 VAL HG1 H 0.6909 0.02 2 221 . 23 VAL C C 174.8 0.08 1 222 . 23 VAL CA C 59.95 0.08 1 223 . 23 VAL CB C 31.59 0.08 1 224 . 23 VAL CG1 C 20.89 0.08 2 225 . 23 VAL CG2 C 19.90 0.08 2 226 . 23 VAL N N 125.8 0.08 1 227 . 24 PRO HA H 4.662 0.02 1 228 . 24 PRO HB2 H 1.895 0.02 1 229 . 24 PRO HB3 H 1.895 0.02 1 230 . 24 PRO HD2 H 3.587 0.02 1 231 . 24 PRO HD3 H 3.587 0.02 1 232 . 24 PRO HG2 H 2.101 0.02 1 233 . 24 PRO HG3 H 2.101 0.02 1 234 . 24 PRO C C 176.1 0.08 1 235 . 24 PRO CA C 63.90 0.08 1 236 . 24 PRO CB C 31.51 0.08 1 237 . 24 PRO CD C 50.59 0.08 1 238 . 24 PRO CG C 27.63 0.08 1 239 . 25 GLU HA H 4.707 0.02 1 240 . 25 GLU HB2 H 2.101 0.02 1 241 . 25 GLU HB3 H 2.101 0.02 1 242 . 25 GLU H H 8.564 0.02 1 243 . 25 GLU HG2 H 2.403 0.02 1 244 . 25 GLU HG3 H 2.403 0.02 1 245 . 25 GLU C C 175.0 0.08 1 246 . 25 GLU CA C 54.26 0.08 1 247 . 25 GLU CB C 31.64 0.08 1 248 . 25 GLU CG C 38.33 0.08 1 249 . 25 GLU N N 128.5 0.08 1 250 . 26 THR HA H 4.459 0.02 1 251 . 26 THR HB H 4.392 0.02 1 252 . 26 THR H H 8.205 0.02 1 253 . 26 THR HG2 H 0.5354 0.02 1 254 . 26 THR C C 173.3 0.08 1 255 . 26 THR CA C 60.55 0.08 1 256 . 26 THR CB C 68.93 0.08 1 257 . 26 THR CG2 C 20.16 0.08 1 258 . 26 THR N N 115.0 0.08 1 259 . 27 ASP HA H 4.947 0.02 1 260 . 27 ASP HB2 H 2.701 0.02 2 261 . 27 ASP HB3 H 3.084 0.02 2 262 . 27 ASP H H 9.487 0.02 1 263 . 27 ASP C C 177.2 0.08 1 264 . 27 ASP CA C 54.11 0.08 1 265 . 27 ASP CB C 42.94 0.08 1 266 . 27 ASP N N 125.5 0.08 1 267 . 28 SER HA H 4.425 0.02 1 268 . 28 SER HB2 H 4.752 0.02 1 269 . 28 SER HB3 H 4.752 0.02 1 270 . 28 SER H H 9.321 0.02 1 271 . 28 SER C C 175.4 0.08 1 272 . 28 SER CA C 64.05 0.08 1 273 . 28 SER CB C 65.93 0.08 1 274 . 28 SER N N 124.5 0.08 1 275 . 29 LYS HA H 4.210 0.02 1 276 . 29 LYS HB2 H 2.088 0.02 2 277 . 29 LYS HB3 H 2.170 0.02 2 278 . 29 LYS HE2 H 3.155 0.02 1 279 . 29 LYS HE3 H 3.155 0.02 1 280 . 29 LYS HD2 H 1.909 0.02 1 281 . 29 LYS HD3 H 1.909 0.02 1 282 . 29 LYS H H 8.455 0.02 1 283 . 29 LYS HG2 H 1.428 0.02 2 284 . 29 LYS HG3 H 1.900 0.02 2 285 . 29 LYS C C 180.4 0.08 1 286 . 29 LYS CA C 60.47 0.08 1 287 . 29 LYS CB C 31.52 0.08 1 288 . 29 LYS CD C 29.51 0.08 1 289 . 29 LYS CE C 41.79 0.08 1 290 . 29 LYS CG C 26.25 0.08 1 291 . 29 LYS N N 120.4 0.08 1 292 . 30 LYS HA H 4.310 0.02 1 293 . 30 LYS HB2 H 1.938 0.02 1 294 . 30 LYS HB3 H 1.938 0.02 1 295 . 30 LYS HE2 H 3.045 0.02 1 296 . 30 LYS HE3 H 3.045 0.02 1 297 . 30 LYS HD2 H 1.836 0.02 1 298 . 30 LYS HD3 H 1.836 0.02 1 299 . 30 LYS H H 8.466 0.02 1 300 . 30 LYS HG2 H 1.582 0.02 1 301 . 30 LYS HG3 H 1.582 0.02 1 302 . 30 LYS C C 180.4 0.08 1 303 . 30 LYS CA C 58.97 0.08 1 304 . 30 LYS CB C 31.34 0.08 1 305 . 30 LYS CD C 28.24 0.08 1 306 . 30 LYS CE C 41.83 0.08 1 307 . 30 LYS CG C 25.38 0.08 1 308 . 30 LYS N N 123.1 0.08 1 309 . 31 LEU HA H 4.447 0.02 1 310 . 31 LEU HB2 H 1.825 0.02 1 311 . 31 LEU HB3 H 1.825 0.02 1 312 . 31 LEU HD1 H 1.159 0.02 2 313 . 31 LEU HD2 H 1.151 0.02 2 314 . 31 LEU H H 8.749 0.02 1 315 . 31 LEU HG H 2.005 0.02 1 316 . 31 LEU C C 178.7 0.08 1 317 . 31 LEU CA C 58.18 0.08 1 318 . 31 LEU CB C 42.47 0.08 1 319 . 31 LEU CD1 C 22.39 0.08 2 320 . 31 LEU CD2 C 26.44 0.08 2 321 . 31 LEU CG C 27.17 0.08 1 322 . 31 LEU N N 120.9 0.08 1 323 . 32 PHE HA H 4.134 0.02 1 324 . 32 PHE HB2 H 3.070 0.02 2 325 . 32 PHE HB3 H 3.289 0.02 2 326 . 32 PHE HE1 H 7.590 0.02 1 327 . 32 PHE HE2 H 7.590 0.02 1 328 . 32 PHE HD1 H 7.052 0.02 1 329 . 32 PHE HD2 H 7.052 0.02 1 330 . 32 PHE H H 8.705 0.02 1 331 . 32 PHE C C 176.6 0.08 1 332 . 32 PHE CA C 60.82 0.08 1 333 . 32 PHE CB C 38.13 0.08 1 334 . 32 PHE CD1 C 130.0 0.08 1 335 . 32 PHE CD2 C 130.0 0.08 1 336 . 32 PHE N N 121.2 0.08 1 337 . 33 GLU HA H 2.736 0.02 1 338 . 33 GLU HB2 H 2.082 0.02 1 339 . 33 GLU HB3 H 2.082 0.02 1 340 . 33 GLU H H 8.237 0.02 1 341 . 33 GLU HG2 H 1.896 0.02 1 342 . 33 GLU HG3 H 1.896 0.02 1 343 . 33 GLU C C 177.6 0.08 1 344 . 33 GLU CA C 59.11 0.08 1 345 . 33 GLU CB C 32.56 0.08 1 346 . 33 GLU N N 120.8 0.08 1 347 . 34 MET HA H 4.612 0.02 1 348 . 34 MET HB2 H 2.046 0.02 2 349 . 34 MET HB3 H 2.417 0.02 2 350 . 34 MET HE H 2.085 0.02 1 351 . 34 MET H H 7.800 0.02 1 352 . 34 MET HG2 H 2.732 0.02 1 353 . 34 MET HG3 H 2.732 0.02 1 354 . 34 MET C C 179.1 0.08 1 355 . 34 MET CA C 56.15 0.08 1 356 . 34 MET CB C 30.07 0.08 1 357 . 34 MET CE C 16.39 0.08 1 358 . 34 MET CG C 32.66 0.08 1 359 . 34 MET N N 114.6 0.08 1 360 . 35 ILE HA H 3.846 0.02 1 361 . 35 ILE HB H 1.106 0.02 1 362 . 35 ILE HD1 H 0.0939 0.02 1 363 . 35 ILE H H 8.885 0.02 1 364 . 35 ILE HG12 H 0.7771 0.02 2 365 . 35 ILE HG13 H 0.9031 0.02 2 366 . 35 ILE HG2 H 1.121 0.02 1 367 . 35 ILE C C 178.3 0.08 1 368 . 35 ILE CA C 62.02 0.08 1 369 . 35 ILE CB C 36.05 0.08 1 370 . 35 ILE CD1 C 12.36 0.08 1 371 . 35 ILE CG1 C 30.04 0.08 2 372 . 35 ILE CG2 C 18.48 0.08 2 373 . 35 ILE N N 122.3 0.08 1 374 . 36 CYS HA H 4.008 0.02 1 375 . 36 CYS HB2 H 3.301 0.02 1 376 . 36 CYS HB3 H 3.301 0.02 1 377 . 36 CYS H H 7.253 0.02 1 378 . 36 CYS C C 177.6 0.08 1 379 . 36 CYS CA C 63.69 0.08 1 380 . 36 CYS CB C 26.78 0.08 1 381 . 36 CYS N N 121.0 0.08 1 382 . 37 LEU HA H 3.477 0.02 1 383 . 37 LEU HB2 H 1.987 0.02 1 384 . 37 LEU HB3 H 1.987 0.02 1 385 . 37 LEU HD1 H 0.04946 0.02 2 386 . 37 LEU HD2 H 0.7141 0.02 2 387 . 37 LEU H H 8.707 0.02 1 388 . 37 LEU HG H 1.389 0.02 1 389 . 37 LEU C C 179.3 0.08 1 390 . 37 LEU CA C 58.14 0.08 1 391 . 37 LEU CB C 40.57 0.08 1 392 . 37 LEU CD1 C 21.14 0.08 2 393 . 37 LEU CD2 C 26.81 0.08 2 394 . 37 LEU CG C 25.38 0.08 1 395 . 37 LEU N N 120.1 0.08 1 396 . 38 GLU HA H 4.309 0.02 1 397 . 38 GLU HB2 H 1.895 0.02 1 398 . 38 GLU HB3 H 1.895 0.02 1 399 . 38 GLU H H 8.764 0.02 1 400 . 38 GLU HG2 H 2.710 0.02 1 401 . 38 GLU HG3 H 2.710 0.02 1 402 . 38 GLU C C 179.7 0.08 1 403 . 38 GLU CA C 58.17 0.08 1 404 . 38 GLU CB C 26.38 0.08 1 405 . 38 GLU N N 115.9 0.08 1 406 . 39 GLY HA2 H 4.097 0.02 2 407 . 39 GLY HA3 H 4.374 0.02 2 408 . 39 GLY H H 7.530 0.02 1 409 . 39 GLY C C 175.2 0.08 1 410 . 39 GLY CA C 47.99 0.08 1 411 . 39 GLY N N 107.1 0.08 1 412 . 40 GLN HA H 3.499 0.02 1 413 . 40 GLN HB2 H 2.010 0.02 1 414 . 40 GLN HB3 H 2.010 0.02 1 415 . 40 GLN H H 7.536 0.02 1 416 . 40 GLN C C 177.5 0.08 1 417 . 40 GLN CA C 56.18 0.08 1 418 . 40 GLN CB C 27.62 0.08 1 419 . 40 GLN N N 114.6 0.08 1 420 . 41 GLN HA H 3.943 0.02 1 421 . 41 GLN HB2 H 2.014 0.02 2 422 . 41 GLN HB3 H 2.324 0.02 2 423 . 41 GLN H H 7.419 0.02 1 424 . 41 GLN HG2 H 2.759 0.02 1 425 . 41 GLN HG3 H 2.759 0.02 1 426 . 41 GLN C C 174.6 0.08 1 427 . 41 GLN CA C 55.22 0.08 1 428 . 41 GLN CB C 29.01 0.08 1 429 . 41 GLN CG C 32.91 0.08 1 430 . 41 GLN N N 114.4 0.08 1 431 . 42 ALA HA H 4.124 0.02 1 432 . 42 ALA HB H 1.532 0.02 1 433 . 42 ALA H H 7.174 0.02 1 434 . 42 ALA C C 179.2 0.08 1 435 . 42 ALA CA C 54.03 0.08 1 436 . 42 ALA CB C 18.14 0.08 1 437 . 42 ALA N N 122.2 0.08 1 438 . 43 GLY HA2 H 3.773 0.02 2 439 . 43 GLY HA3 H 4.235 0.02 2 440 . 43 GLY H H 9.053 0.02 1 441 . 43 GLY C C 173.6 0.08 1 442 . 43 GLY CA C 45.44 0.08 1 443 . 43 GLY N N 114.9 0.08 1 444 . 44 LEU HA H 4.791 0.02 1 445 . 44 LEU HB2 H 1.582 0.02 2 446 . 44 LEU HB3 H 1.689 0.02 2 447 . 44 LEU HD1 H 0.9247 0.02 2 448 . 44 LEU HD2 H 0.9282 0.02 2 449 . 44 LEU H H 8.780 0.02 1 450 . 44 LEU HG H 1.401 0.02 1 451 . 44 LEU C C 175.4 0.08 1 452 . 44 LEU CA C 53.16 0.08 1 453 . 44 LEU CB C 42.66 0.08 1 454 . 44 LEU CD1 C 26.38 0.08 2 455 . 44 LEU CD2 C 22.62 0.08 2 456 . 44 LEU CG C 26.34 0.08 1 457 . 44 LEU N N 123.1 0.08 1 458 . 45 SER HA H 4.885 0.02 1 459 . 45 SER HB2 H 4.045 0.02 1 460 . 45 SER HB3 H 4.045 0.02 1 461 . 45 SER H H 7.693 0.02 1 462 . 45 SER C C 174.8 0.08 1 463 . 45 SER CA C 56.80 0.08 1 464 . 45 SER CB C 64.65 0.08 1 465 . 45 SER N N 114.5 0.08 1 466 . 46 TRP HD1 H 6.848 0.02 1 467 . 46 TRP HZ2 H 6.821 0.02 1 468 . 46 TRP HA H 4.476 0.02 1 469 . 46 TRP HB2 H 3.048 0.02 2 470 . 46 TRP HB3 H 3.502 0.02 2 471 . 46 TRP H H 9.232 0.02 1 472 . 46 TRP C C 177.4 0.08 1 473 . 46 TRP CA C 59.07 0.08 1 474 . 46 TRP CB C 29.40 0.08 1 475 . 46 TRP CD1 C 124.6 0.08 1 476 . 46 TRP CZ2 C 112.5 0.08 1 477 . 46 TRP N N 124.5 0.08 1 478 . 47 ILE HA H 3.399 0.02 1 479 . 47 ILE HB H 1.448 0.02 1 480 . 47 ILE HD1 H 0.4366 0.02 1 481 . 47 ILE H H 8.241 0.02 1 482 . 47 ILE HG12 H 0.9212 0.02 2 483 . 47 ILE HG13 H 1.156 0.02 2 484 . 47 ILE HG2 H 0.8301 0.02 1 485 . 47 ILE C C 174.6 0.08 1 486 . 47 ILE CA C 60.91 0.08 1 487 . 47 ILE CB C 36.77 0.08 1 488 . 47 ILE CD1 C 13.88 0.08 1 489 . 47 ILE CG1 C 28.46 0.08 2 490 . 47 ILE CG2 C 17.66 0.08 2 491 . 47 ILE N N 116.9 0.08 1 492 . 48 THR HA H 3.697 0.02 1 493 . 48 THR HB H 4.134 0.02 1 494 . 48 THR H H 6.926 0.02 1 495 . 48 THR HG2 H 1.179 0.02 1 496 . 48 THR C C 175.6 0.08 1 497 . 48 THR CA C 65.62 0.08 1 498 . 48 THR CB C 68.43 0.08 1 499 . 48 THR CG2 C 21.58 0.08 1 500 . 48 THR N N 117.2 0.08 1 501 . 49 VAL HA H 3.268 0.02 1 502 . 49 VAL HB H 1.388 0.02 1 503 . 49 VAL H H 6.695 0.02 1 504 . 49 VAL HG1 H 0.3911 0.02 2 505 . 49 VAL HG2 H 0.6553 0.02 2 506 . 49 VAL C C 177.4 0.08 1 507 . 49 VAL CA C 65.45 0.08 1 508 . 49 VAL CB C 31.09 0.08 1 509 . 49 VAL CG1 C 21.81 0.08 2 510 . 49 VAL CG2 C 21.69 0.08 2 511 . 49 VAL N N 119.3 0.08 1 512 . 50 LEU HA H 3.191 0.02 1 513 . 50 LEU HB2 H 0.1231 0.02 2 514 . 50 LEU HB3 H 1.084 0.02 2 515 . 50 LEU HD1 H 0.4918 0.02 2 516 . 50 LEU HD2 H 0.5642 0.02 2 517 . 50 LEU H H 7.961 0.02 1 518 . 50 LEU HG H 1.125 0.02 1 519 . 50 LEU C C 180.3 0.08 1 520 . 50 LEU CA C 57.41 0.08 1 521 . 50 LEU CB C 40.29 0.08 1 522 . 50 LEU CD1 C 24.91 0.08 2 523 . 50 LEU CD2 C 21.38 0.08 2 524 . 50 LEU CG C 25.94 0.08 1 525 . 50 LEU N N 120.8 0.08 1 526 . 51 LYS HA H 3.815 0.02 1 527 . 51 LYS HB2 H 1.774 0.02 1 528 . 51 LYS HB3 H 1.774 0.02 1 529 . 51 LYS HE2 H 2.822 0.02 1 530 . 51 LYS HE3 H 2.822 0.02 1 531 . 51 LYS HD2 H 1.583 0.02 1 532 . 51 LYS HD3 H 1.583 0.02 1 533 . 51 LYS H H 8.008 0.02 1 534 . 51 LYS HG2 H 1.315 0.02 2 535 . 51 LYS HG3 H 1.503 0.02 2 536 . 51 LYS C C 177.9 0.08 1 537 . 51 LYS CA C 58.94 0.08 1 538 . 51 LYS CB C 32.36 0.08 1 539 . 51 LYS CD C 29.06 0.08 1 540 . 51 LYS CE C 41.56 0.08 1 541 . 51 LYS CG C 26.37 0.08 1 542 . 51 LYS N N 116.2 0.08 1 543 . 52 LYS HA H 4.611 0.02 1 544 . 52 LYS HB2 H 1.746 0.02 1 545 . 52 LYS HB3 H 1.746 0.02 1 546 . 52 LYS HE2 H 2.721 0.02 2 547 . 52 LYS H H 7.292 0.02 1 548 . 52 LYS C C 177.4 0.08 1 549 . 52 LYS CA C 56.00 0.08 1 550 . 52 LYS CB C 34.31 0.08 1 551 . 52 LYS N N 118.0 0.08 1 552 . 53 ARG HA H 3.944 0.02 1 553 . 53 ARG HB2 H 1.688 0.02 1 554 . 53 ARG HB3 H 1.688 0.02 1 555 . 53 ARG HE H 7.662 0.02 1 556 . 53 ARG H H 7.771 0.02 1 557 . 53 ARG C C 177.5 0.08 1 558 . 53 ARG CA C 61.89 0.08 1 559 . 53 ARG CB C 31.27 0.08 1 560 . 53 ARG N N 124.0 0.08 1 561 . 53 ARG NE N 81.63 0.08 1 562 . 54 GLU HA H 4.173 0.02 1 563 . 54 GLU HB2 H 2.034 0.02 2 564 . 54 GLU HB3 H 2.113 0.02 2 565 . 54 GLU H H 8.727 0.02 1 566 . 54 GLU HG2 H 2.343 0.02 2 567 . 54 GLU HG3 H 2.443 0.02 2 568 . 54 GLU C C 179.5 0.08 1 569 . 54 GLU CA C 59.06 0.08 1 570 . 54 GLU CB C 27.87 0.08 1 571 . 54 GLU CG C 35.86 0.08 1 572 . 54 GLU N N 116.9 0.08 1 573 . 55 ASN HA H 4.468 0.02 1 574 . 55 ASN HB2 H 2.661 0.02 2 575 . 55 ASN HB3 H 2.971 0.02 2 576 . 55 ASN H H 7.743 0.02 1 577 . 55 ASN C C 178.3 0.08 1 578 . 55 ASN CA C 55.38 0.08 1 579 . 55 ASN CB C 36.64 0.08 1 580 . 55 ASN N N 120.9 0.08 1 581 . 56 TYR HA H 3.957 0.02 1 582 . 56 TYR HB2 H 3.257 0.02 2 583 . 56 TYR HB3 H 3.405 0.02 2 584 . 56 TYR HE1 H 6.662 0.02 1 585 . 56 TYR HE2 H 6.662 0.02 1 586 . 56 TYR HD1 H 7.157 0.02 1 587 . 56 TYR HD2 H 7.157 0.02 1 588 . 56 TYR H H 8.632 0.02 1 589 . 56 TYR C C 178.3 0.08 1 590 . 56 TYR CA C 64.28 0.08 1 591 . 56 TYR CB C 38.38 0.08 1 592 . 56 TYR CD1 C 132.3 0.08 1 593 . 56 TYR CD2 C 132.3 0.08 1 594 . 56 TYR CE1 C 117.1 0.08 1 595 . 56 TYR CE2 C 117.1 0.08 1 596 . 56 TYR N N 119.1 0.08 1 597 . 57 ARG HA H 3.742 0.02 1 598 . 57 ARG HB2 H 2.088 0.02 1 599 . 57 ARG HB3 H 2.088 0.02 1 600 . 57 ARG HE H 8.998 0.02 1 601 . 57 ARG HD2 H 3.099 0.02 1 602 . 57 ARG HD3 H 3.099 0.02 1 603 . 57 ARG H H 8.588 0.02 1 604 . 57 ARG HG2 H 1.920 0.02 1 605 . 57 ARG HG3 H 1.920 0.02 1 606 . 57 ARG C C 177.3 0.08 1 607 . 57 ARG CA C 60.72 0.08 1 608 . 57 ARG CB C 29.71 0.08 1 609 . 57 ARG N N 117.5 0.08 1 610 . 57 ARG NE N 85.95 0.08 1 611 . 58 ALA HA H 4.150 0.02 1 612 . 58 ALA HB H 1.515 0.02 1 613 . 58 ALA H H 7.742 0.02 1 614 . 58 ALA C C 180.6 0.08 1 615 . 58 ALA CA C 54.30 0.08 1 616 . 58 ALA CB C 18.17 0.08 1 617 . 58 ALA N N 119.0 0.08 1 618 . 59 CYS HA H 3.902 0.02 1 619 . 59 CYS HB2 H 2.116 0.02 2 620 . 59 CYS HB3 H 2.458 0.02 2 621 . 59 CYS H H 8.028 0.02 1 622 . 59 CYS C C 174.1 0.08 1 623 . 59 CYS CA C 62.00 0.08 1 624 . 59 CYS CB C 28.24 0.08 1 625 . 59 CYS N N 115.8 0.08 1 626 . 60 PHE HZ H 7.177 0.02 1 627 . 60 PHE HA H 4.315 0.02 1 628 . 60 PHE HB2 H 2.672 0.02 1 629 . 60 PHE HB3 H 2.672 0.02 1 630 . 60 PHE HE1 H 7.099 0.02 1 631 . 60 PHE HE2 H 7.099 0.02 1 632 . 60 PHE HD1 H 7.395 0.02 1 633 . 60 PHE HD2 H 7.395 0.02 1 634 . 60 PHE H H 7.578 0.02 1 635 . 60 PHE C C 175.1 0.08 1 636 . 60 PHE CA C 56.59 0.08 1 637 . 60 PHE CB C 35.44 0.08 1 638 . 60 PHE CD1 C 131.9 0.08 1 639 . 60 PHE CD2 C 131.9 0.08 1 640 . 60 PHE N N 113.9 0.08 1 641 . 61 HIS HA H 4.169 0.02 1 642 . 61 HIS HB2 H 2.954 0.02 2 643 . 61 HIS HB3 H 3.121 0.02 2 644 . 61 HIS HD2 H 6.828 0.00 1 645 . 61 HIS HE1 H 7.917 0.01 1 646 . 61 HIS H H 7.435 0.02 1 647 . 61 HIS C C 176.1 0.08 1 648 . 61 HIS CA C 56.84 0.08 1 649 . 61 HIS CB C 28.19 0.08 1 650 . 61 HIS ND1 N 224.13 0.00 1 651 . 61 HIS NE2 N 173.02 0.00 2 652 . 61 HIS N N 114.9 0.08 1 653 . 62 GLN HA H 3.562 0.02 1 654 . 62 GLN HB2 H 2.407 0.02 1 655 . 62 GLN HB3 H 2.407 0.02 1 656 . 62 GLN H H 9.502 0.02 1 657 . 62 GLN HG2 H 2.369 0.02 1 658 . 62 GLN HG3 H 2.369 0.02 1 659 . 62 GLN C C 175.5 0.08 1 660 . 62 GLN CA C 57.25 0.08 1 661 . 62 GLN CB C 25.57 0.08 1 662 . 62 GLN CG C 34.03 0.08 1 663 . 62 GLN N N 111.4 0.08 1 664 . 63 PHE HZ H 6.333 0.02 1 665 . 63 PHE HA H 3.527 0.02 1 666 . 63 PHE HB2 H 3.315 0.02 2 667 . 63 PHE HB3 H 3.644 0.02 2 668 . 63 PHE HE1 H 6.854 0.02 1 669 . 63 PHE HE2 H 6.854 0.02 1 670 . 63 PHE HD1 H 7.086 0.02 1 671 . 63 PHE HD2 H 7.086 0.02 1 672 . 63 PHE H H 8.429 0.02 1 673 . 63 PHE C C 173.0 0.08 1 674 . 63 PHE CA C 61.34 0.08 1 675 . 63 PHE CB C 35.67 0.08 1 676 . 63 PHE CD1 C 131.3 0.08 1 677 . 63 PHE CD2 C 131.3 0.08 1 678 . 63 PHE CE1 C 129.7 0.08 1 679 . 63 PHE CE2 C 129.7 0.08 1 680 . 63 PHE N N 111.1 0.08 1 681 . 64 ASP HA H 4.779 0.02 1 682 . 64 ASP HB2 H 2.920 0.02 1 683 . 64 ASP HB3 H 2.920 0.02 1 684 . 64 ASP H H 7.242 0.02 1 685 . 64 ASP C C 175.7 0.08 1 686 . 64 ASP CA C 51.59 0.08 1 687 . 64 ASP CB C 41.51 0.08 1 688 . 64 ASP N N 116.4 0.08 1 689 . 65 PRO HA H 3.595 0.02 1 690 . 65 PRO HB2 H 0.9557 0.02 2 691 . 65 PRO HB3 H 1.448 0.02 2 692 . 65 PRO HD2 H 3.678 0.02 2 693 . 65 PRO HD3 H 4.443 0.02 2 694 . 65 PRO HG2 H 0.7610 0.02 2 695 . 65 PRO HG3 H 1.223 0.02 2 696 . 65 PRO C C 177.3 0.08 1 697 . 65 PRO CA C 65.15 0.08 1 698 . 65 PRO CB C 31.95 0.08 1 699 . 65 PRO CD C 50.17 0.08 1 700 . 65 PRO CG C 26.42 0.08 1 701 . 66 VAL HA H 3.548 0.02 1 702 . 66 VAL HB H 2.113 0.02 1 703 . 66 VAL H H 7.560 0.02 1 704 . 66 VAL HG1 H 0.8652 0.02 2 705 . 66 VAL HG2 H 1.058 0.02 2 706 . 66 VAL C C 178.7 0.08 1 707 . 66 VAL CA C 65.93 0.08 1 708 . 66 VAL CB C 31.45 0.08 1 709 . 66 VAL CG1 C 20.58 0.08 2 710 . 66 VAL CG2 C 22.91 0.08 2 711 . 66 VAL N N 114.7 0.08 1 712 . 67 LYS HA H 3.923 0.02 1 713 . 67 LYS HB2 H 1.726 0.02 1 714 . 67 LYS HB3 H 1.726 0.02 1 715 . 67 LYS HE2 H 2.879 0.02 1 716 . 67 LYS HE3 H 2.879 0.02 1 717 . 67 LYS HD2 H 1.577 0.02 1 718 . 67 LYS HD3 H 1.577 0.02 1 719 . 67 LYS H H 7.085 0.02 1 720 . 67 LYS HG2 H 1.201 0.02 1 721 . 67 LYS HG3 H 1.201 0.02 1 722 . 67 LYS C C 179.6 0.08 1 723 . 67 LYS CA C 57.98 0.08 1 724 . 67 LYS CB C 32.66 0.08 1 725 . 67 LYS CD C 29.16 0.08 1 726 . 67 LYS CE C 41.80 0.08 1 727 . 67 LYS CG C 25.56 0.08 1 728 . 67 LYS N N 118.1 0.08 1 729 . 68 VAL HA H 3.611 0.02 1 730 . 68 VAL HB H 1.771 0.02 1 731 . 68 VAL H H 8.402 0.02 1 732 . 68 VAL HG1 H 1.107 0.02 2 733 . 68 VAL HG2 H 1.145 0.02 2 734 . 68 VAL C C 177.4 0.08 1 735 . 68 VAL CA C 66.02 0.08 1 736 . 68 VAL CB C 31.92 0.08 1 737 . 68 VAL CG1 C 25.47 0.08 2 738 . 68 VAL CG2 C 25.12 0.08 2 739 . 68 VAL N N 119.9 0.08 1 740 . 69 ALA HA H 4.024 0.02 1 741 . 69 ALA HB H 1.350 0.02 1 742 . 69 ALA H H 8.230 0.02 1 743 . 69 ALA C C 177.9 0.08 1 744 . 69 ALA CA C 54.19 0.08 1 745 . 69 ALA CB C 19.55 0.08 1 746 . 69 ALA N N 118.0 0.08 1 747 . 70 ALA HA H 4.314 0.02 1 748 . 70 ALA HB H 1.418 0.02 1 749 . 70 ALA H H 6.770 0.02 1 750 . 70 ALA C C 178.0 0.08 1 751 . 70 ALA CA C 51.47 0.08 1 752 . 70 ALA CB C 18.73 0.08 1 753 . 70 ALA N N 116.6 0.08 1 754 . 71 MET HA H 4.144 0.02 1 755 . 71 MET HB2 H 2.513 0.02 1 756 . 71 MET HB3 H 2.513 0.02 1 757 . 71 MET HE H 1.953 0.02 1 758 . 71 MET H H 7.716 0.02 1 759 . 71 MET HG2 H 2.165 0.02 2 760 . 71 MET HG3 H 2.352 0.02 2 761 . 71 MET C C 174.7 0.08 1 762 . 71 MET CA C 57.99 0.08 1 763 . 71 MET CB C 33.39 0.08 1 764 . 71 MET CE C 17.71 0.08 1 765 . 71 MET N N 121.4 0.08 1 766 . 72 GLN HA H 4.842 0.02 1 767 . 72 GLN HB2 H 2.538 0.02 1 768 . 72 GLN HB3 H 2.538 0.02 1 769 . 72 GLN H H 9.341 0.02 1 770 . 72 GLN HG2 H 1.908 0.02 1 771 . 72 GLN HG3 H 1.908 0.02 1 772 . 72 GLN C C 177.6 0.08 1 773 . 72 GLN CA C 53.64 0.08 1 774 . 72 GLN CB C 33.20 0.08 1 775 . 72 GLN N N 118.2 0.08 1 776 . 73 GLU HA H 4.072 0.02 1 777 . 73 GLU HB2 H 2.070 0.02 1 778 . 73 GLU HB3 H 2.070 0.02 1 779 . 73 GLU H H 9.083 0.02 1 780 . 73 GLU HG2 H 2.383 0.02 1 781 . 73 GLU HG3 H 2.383 0.02 1 782 . 73 GLU C C 179.0 0.08 1 783 . 73 GLU CA C 59.93 0.08 1 784 . 73 GLU CB C 28.58 0.08 1 785 . 73 GLU CG C 35.80 0.08 1 786 . 73 GLU N N 123.2 0.08 1 787 . 74 GLU HA H 4.066 0.02 1 788 . 74 GLU HB2 H 1.960 0.02 2 789 . 74 GLU HB3 H 2.024 0.02 2 790 . 74 GLU H H 9.075 0.02 1 791 . 74 GLU HG2 H 2.285 0.02 2 792 . 74 GLU HG3 H 2.305 0.02 2 793 . 74 GLU C C 179.4 0.08 1 794 . 74 GLU CA C 59.42 0.08 1 795 . 74 GLU CB C 28.64 0.08 1 796 . 74 GLU CG C 36.10 0.08 1 797 . 74 GLU N N 116.8 0.08 1 798 . 75 ASP HA H 4.479 0.02 1 799 . 75 ASP HB2 H 2.516 0.02 1 800 . 75 ASP HB3 H 2.516 0.02 1 801 . 75 ASP H H 7.546 0.02 1 802 . 75 ASP C C 177.5 0.08 1 803 . 75 ASP CA C 57.35 0.08 1 804 . 75 ASP CB C 40.87 0.08 1 805 . 75 ASP N N 118.1 0.08 1 806 . 76 VAL HA H 3.377 0.02 1 807 . 76 VAL HB H 2.481 0.02 1 808 . 76 VAL H H 7.597 0.02 1 809 . 76 VAL HG1 H 0.9359 0.02 2 810 . 76 VAL HG2 H 1.006 0.02 2 811 . 76 VAL C C 176.9 0.08 1 812 . 76 VAL CA C 67.06 0.08 1 813 . 76 VAL CB C 31.02 0.08 1 814 . 76 VAL CG1 C 21.08 0.08 2 815 . 76 VAL CG2 C 22.55 0.08 2 816 . 76 VAL N N 120.5 0.08 1 817 . 77 GLU HA H 3.952 0.02 1 818 . 77 GLU HB2 H 2.029 0.02 1 819 . 77 GLU HB3 H 2.029 0.02 1 820 . 77 GLU H H 8.068 0.02 1 821 . 77 GLU HG2 H 2.354 0.02 1 822 . 77 GLU HG3 H 2.354 0.02 1 823 . 77 GLU C C 178.5 0.08 1 824 . 77 GLU CA C 58.01 0.08 1 825 . 77 GLU CB C 28.92 0.08 1 826 . 77 GLU CG C 35.28 0.08 1 827 . 77 GLU N N 115.8 0.08 1 828 . 78 ARG HA H 4.107 0.02 1 829 . 78 ARG HB2 H 1.883 0.02 2 830 . 78 ARG HB3 H 1.995 0.02 2 831 . 78 ARG HE H 7.485 0.02 1 832 . 78 ARG HD2 H 3.184 0.02 2 833 . 78 ARG HD3 H 3.288 0.02 2 834 . 78 ARG H H 7.277 0.02 1 835 . 78 ARG HG2 H 1.436 0.02 2 836 . 78 ARG HG3 H 1.655 0.02 2 837 . 78 ARG C C 179.3 0.08 1 838 . 78 ARG CA C 58.53 0.08 1 839 . 78 ARG CB C 30.33 0.08 1 840 . 78 ARG CD C 42.65 0.08 1 841 . 78 ARG CG C 27.39 0.08 1 842 . 78 ARG N N 118.4 0.08 1 843 . 78 ARG NE N 83.13 0.08 1 844 . 79 LEU HA H 3.976 0.02 1 845 . 79 LEU HB2 H 1.326 0.02 1 846 . 79 LEU HB3 H 1.326 0.02 1 847 . 79 LEU HD1 H 0.3630 0.02 2 848 . 79 LEU HD2 H 0.5734 0.02 2 849 . 79 LEU H H 8.466 0.02 1 850 . 79 LEU HG H 1.672 0.02 1 851 . 79 LEU C C 178.5 0.08 1 852 . 79 LEU CA C 57.57 0.08 1 853 . 79 LEU CB C 41.32 0.08 1 854 . 79 LEU CD1 C 25.81 0.08 2 855 . 79 LEU CD2 C 23.40 0.08 2 856 . 79 LEU CG C 27.06 0.08 1 857 . 79 LEU N N 122.0 0.08 1 858 . 80 VAL HA H 3.639 0.02 1 859 . 80 VAL HB H 2.096 0.02 1 860 . 80 VAL H H 8.300 0.02 1 861 . 80 VAL HG1 H 0.9513 0.02 2 862 . 80 VAL HG2 H 0.9688 0.02 2 863 . 80 VAL C C 175.2 0.08 1 864 . 80 VAL CA C 63.69 0.08 1 865 . 80 VAL CB C 31.29 0.08 1 866 . 80 VAL CG1 C 20.39 0.08 2 867 . 80 VAL CG2 C 22.48 0.08 2 868 . 80 VAL N N 115.3 0.08 1 869 . 81 GLN HA H 4.365 0.02 1 870 . 81 GLN HB2 H 1.899 0.02 2 871 . 81 GLN HB3 H 2.344 0.02 2 872 . 81 GLN H H 7.087 0.02 1 873 . 81 GLN HG2 H 2.283 0.02 2 874 . 81 GLN HG3 H 2.449 0.02 2 875 . 81 GLN C C 175.9 0.08 1 876 . 81 GLN CA C 54.56 0.08 1 877 . 81 GLN CB C 29.26 0.08 1 878 . 81 GLN CG C 33.42 0.08 1 879 . 81 GLN N N 115.5 0.08 1 880 . 82 ASP HA H 4.425 0.02 1 881 . 82 ASP HB2 H 2.298 0.02 2 882 . 82 ASP HB3 H 3.081 0.02 2 883 . 82 ASP H H 7.739 0.02 1 884 . 82 ASP C C 174.9 0.08 1 885 . 82 ASP CA C 54.29 0.08 1 886 . 82 ASP CB C 42.35 0.08 1 887 . 82 ASP N N 122.7 0.08 1 888 . 83 ALA HA H 4.036 0.02 1 889 . 83 ALA HB H 1.388 0.02 1 890 . 83 ALA H H 8.303 0.02 1 891 . 83 ALA C C 178.4 0.08 1 892 . 83 ALA CA C 52.93 0.08 1 893 . 83 ALA CB C 18.61 0.08 1 894 . 83 ALA N N 125.5 0.08 1 895 . 84 GLY HA2 H 3.716 0.02 2 896 . 84 GLY HA3 H 3.999 0.02 2 897 . 84 GLY H H 9.210 0.02 1 898 . 84 GLY C C 173.9 0.08 1 899 . 84 GLY CA C 45.21 0.08 1 900 . 84 GLY N N 107.9 0.08 1 901 . 85 ILE HA H 4.379 0.02 1 902 . 85 ILE HB H 1.347 0.02 1 903 . 85 ILE HD1 H 0.8052 0.02 1 904 . 85 ILE H H 7.000 0.02 1 905 . 85 ILE HG12 H 0.9804 0.02 2 906 . 85 ILE HG13 H 1.028 0.02 2 907 . 85 ILE HG2 H 0.03916 0.02 1 908 . 85 ILE C C 174.4 0.08 1 909 . 85 ILE CA C 58.70 0.08 1 910 . 85 ILE CB C 40.16 0.08 1 911 . 85 ILE CD1 C 14.10 0.08 1 912 . 85 ILE CG1 C 25.01 0.08 2 913 . 85 ILE CG2 C 17.02 0.08 2 914 . 85 ILE N N 110.7 0.08 1 915 . 86 ILE HA H 4.090 0.02 1 916 . 86 ILE HB H 2.034 0.02 1 917 . 86 ILE HD1 H 0.7506 0.02 1 918 . 86 ILE H H 7.418 0.02 1 919 . 86 ILE HG12 H 1.274 0.02 2 920 . 86 ILE HG13 H 1.437 0.02 2 921 . 86 ILE HG2 H 0.8546 0.02 1 922 . 86 ILE C C 176.6 0.08 1 923 . 86 ILE CA C 60.85 0.08 1 924 . 86 ILE CB C 35.85 0.08 1 925 . 86 ILE CD1 C 12.83 0.08 1 926 . 86 ILE CG1 C 27.15 0.08 2 927 . 86 ILE CG2 C 17.30 0.08 2 928 . 86 ILE N N 119.3 0.08 1 929 . 87 ARG HA H 4.000 0.02 1 930 . 87 ARG HB2 H 2.888 0.02 1 931 . 87 ARG HB3 H 2.888 0.02 1 932 . 87 ARG HE H 7.166 0.02 1 933 . 87 ARG H H 8.564 0.02 1 934 . 87 ARG C C 174.6 0.08 1 935 . 87 ARG CA C 56.17 0.08 1 936 . 87 ARG CB C 27.75 0.08 1 937 . 87 ARG N N 130.9 0.08 1 938 . 87 ARG NE N 84.80 0.08 1 939 . 88 HIS HA H 4.656 0.02 1 940 . 88 HIS HB2 H 2.912 0.02 1 941 . 88 HIS HB3 H 2.912 0.02 1 942 . 88 HIS HD2 H 7.030 0.00 1 943 . 88 HIS HE1 H 8.165 0.00 1 944 . 88 HIS H H 7.875 0.02 1 945 . 88 HIS C C 174.9 0.08 1 946 . 88 HIS CA C 55.60 0.08 1 947 . 88 HIS CB C 33.07 0.08 1 948 . 88 HIS CE1 C 136.546 0.00 1 949 . 88 HIS ND1 N 213.512 0.00 1 950 . 88 HIS NE2 N 175.762 0.06 1 951 . 88 HIS N N 128.1 0.08 1 952 . 89 ARG HA H 3.628 0.02 1 953 . 89 ARG HB2 H 1.721 0.02 2 954 . 89 ARG HB3 H 1.793 0.02 2 955 . 89 ARG HE H 7.825 0.02 1 956 . 89 ARG HD2 H 3.111 0.02 2 957 . 89 ARG HD3 H 3.250 0.02 2 958 . 89 ARG H H 8.987 0.02 1 959 . 89 ARG HG2 H 1.376 0.02 2 960 . 89 ARG HG3 H 1.462 0.02 2 961 . 89 ARG C C 177.0 0.08 1 962 . 89 ARG CA C 60.83 0.08 1 963 . 89 ARG CB C 30.41 0.08 1 964 . 89 ARG CD C 42.46 0.08 1 965 . 89 ARG CG C 28.63 0.08 1 966 . 89 ARG N N 127.9 0.08 1 967 . 89 ARG NE N 84.37 0.08 1 968 . 90 GLY HA2 H 4.134 0.02 2 969 . 90 GLY HA3 H 4.283 0.02 2 970 . 90 GLY H H 8.413 0.02 1 971 . 90 GLY C C 177.5 0.08 1 972 . 90 GLY CA C 46.87 0.08 1 973 . 90 GLY N N 107.7 0.08 1 974 . 91 LYS HA H 3.368 0.02 1 975 . 91 LYS H H 10.12 0.02 1 976 . 91 LYS C C 179.0 0.08 1 977 . 91 LYS CA C 60.47 0.08 1 978 . 91 LYS CB C 30.62 0.08 1 979 . 91 LYS N N 128.4 0.08 1 980 . 92 ILE HA H 3.772 0.02 1 981 . 92 ILE HB H 1.974 0.02 1 982 . 92 ILE HD1 H 0.9013 0.02 1 983 . 92 ILE H H 8.132 0.02 1 984 . 92 ILE HG12 H 1.174 0.02 2 985 . 92 ILE HG13 H 2.187 0.02 2 986 . 92 ILE HG2 H 1.152 0.02 1 987 . 92 ILE C C 178.3 0.08 1 988 . 92 ILE CA C 65.65 0.08 1 989 . 92 ILE CB C 38.26 0.08 1 990 . 92 ILE CD1 C 14.24 0.08 1 991 . 92 ILE CG1 C 29.96 0.08 2 992 . 92 ILE CG2 C 18.57 0.08 2 993 . 92 ILE N N 121.5 0.08 1 994 . 93 GLN HA H 3.946 0.02 1 995 . 93 GLN HB2 H 2.084 0.02 1 996 . 93 GLN HB3 H 2.084 0.02 1 997 . 93 GLN H H 8.827 0.02 1 998 . 93 GLN HG2 H 2.481 0.02 2 999 . 93 GLN HG3 H 2.668 0.02 2 1000 . 93 GLN C C 179.2 0.08 1 1001 . 93 GLN CA C 58.62 0.08 1 1002 . 93 GLN CB C 28.31 0.08 1 1003 . 93 GLN CG C 34.63 0.08 1 1004 . 93 GLN N N 116.7 0.08 1 1005 . 94 ALA HA H 4.056 0.02 1 1006 . 94 ALA HB H 1.648 0.02 1 1007 . 94 ALA H H 8.207 0.02 1 1008 . 94 ALA C C 178.9 0.08 1 1009 . 94 ALA CA C 54.46 0.08 1 1010 . 94 ALA CB C 19.18 0.08 1 1011 . 94 ALA N N 120.8 0.08 1 1012 . 95 ILE HA H 3.477 0.02 1 1013 . 95 ILE HB H 1.819 0.02 1 1014 . 95 ILE HD1 H 0.2169 0.02 1 1015 . 95 ILE H H 7.286 0.02 1 1016 . 95 ILE HG12 H 0.3995 0.02 2 1017 . 95 ILE HG13 H 1.934 0.02 2 1018 . 95 ILE HG2 H 0.5549 0.02 1 1019 . 95 ILE C C 177.0 0.08 1 1020 . 95 ILE CA C 66.94 0.08 1 1021 . 95 ILE CB C 36.93 0.08 1 1022 . 95 ILE CD1 C 12.41 0.08 1 1023 . 95 ILE CG1 C 30.29 0.08 2 1024 . 95 ILE CG2 C 17.33 0.08 2 1025 . 95 ILE N N 119.3 0.08 1 1026 . 96 ILE HA H 3.616 0.02 1 1027 . 96 ILE HB H 1.764 0.02 1 1028 . 96 ILE HD1 H 0.8316 0.02 1 1029 . 96 ILE H H 6.808 0.02 1 1030 . 96 ILE HG12 H 1.486 0.02 2 1031 . 96 ILE HG13 H 1.785 0.02 2 1032 . 96 ILE HG2 H 0.9468 0.02 1 1033 . 96 ILE C C 179.0 0.08 1 1034 . 96 ILE CA C 65.08 0.08 1 1035 . 96 ILE CB C 39.08 0.08 1 1036 . 96 ILE CD1 C 15.09 0.08 1 1037 . 96 ILE CG1 C 28.61 0.08 2 1038 . 96 ILE CG2 C 15.94 0.08 2 1039 . 96 ILE N N 119.3 0.08 1 1040 . 97 GLY HA2 H 3.687 0.02 2 1041 . 97 GLY HA3 H 4.022 0.02 2 1042 . 97 GLY H H 8.860 0.02 1 1043 . 97 GLY C C 177.9 0.08 1 1044 . 97 GLY CA C 47.08 0.08 1 1045 . 97 GLY N N 106.0 0.08 1 1046 . 98 ASN HA H 3.785 0.02 1 1047 . 98 ASN HB2 H 2.482 0.02 2 1048 . 98 ASN HB3 H 3.369 0.02 2 1049 . 98 ASN H H 9.148 0.02 1 1050 . 98 ASN C C 177.0 0.08 1 1051 . 98 ASN CA C 54.37 0.08 1 1052 . 98 ASN CB C 36.42 0.08 1 1053 . 98 ASN N N 123.6 0.08 1 1054 . 99 ALA HA H 3.614 0.02 1 1055 . 99 ALA HB H 1.637 0.02 1 1056 . 99 ALA H H 8.249 0.02 1 1057 . 99 ALA C C 178.9 0.08 1 1058 . 99 ALA CA C 55.31 0.08 1 1059 . 99 ALA CB C 18.31 0.08 1 1060 . 99 ALA N N 125.1 0.08 1 1061 . 100 ARG HA H 3.881 0.02 1 1062 . 100 ARG HB2 H 1.998 0.02 1 1063 . 100 ARG HB3 H 1.998 0.02 1 1064 . 100 ARG HE H 7.306 0.02 1 1065 . 100 ARG HD2 H 3.098 0.02 2 1066 . 100 ARG HD3 H 3.279 0.02 2 1067 . 100 ARG H H 7.701 0.02 1 1068 . 100 ARG HG2 H 1.839 0.02 1 1069 . 100 ARG HG3 H 1.839 0.02 1 1070 . 100 ARG C C 179.1 0.08 1 1071 . 100 ARG CA C 59.68 0.08 1 1072 . 100 ARG CB C 28.81 0.08 1 1073 . 100 ARG CD C 43.61 0.08 1 1074 . 100 ARG N N 117.3 0.08 1 1075 . 100 ARG NE N 85.00 0.08 1 1076 . 101 ALA HA H 4.079 0.02 1 1077 . 101 ALA HB H 0.8042 0.02 1 1078 . 101 ALA H H 8.087 0.02 1 1079 . 101 ALA C C 180.2 0.08 1 1080 . 101 ALA CA C 54.60 0.08 1 1081 . 101 ALA CB C 17.85 0.08 1 1082 . 101 ALA N N 124.3 0.08 1 1083 . 102 TYR HA H 4.070 0.02 1 1084 . 102 TYR HB2 H 2.550 0.02 2 1085 . 102 TYR HB3 H 3.184 0.02 2 1086 . 102 TYR HE1 H 6.646 0.02 1 1087 . 102 TYR HE2 H 6.646 0.02 1 1088 . 102 TYR HD1 H 6.222 0.02 1 1089 . 102 TYR HD2 H 6.222 0.02 1 1090 . 102 TYR H H 8.512 0.02 1 1091 . 102 TYR C C 177.8 0.08 1 1092 . 102 TYR CA C 60.97 0.08 1 1093 . 102 TYR CB C 38.22 0.08 1 1094 . 102 TYR CD1 C 131.5 0.08 1 1095 . 102 TYR CD2 C 131.5 0.08 1 1096 . 102 TYR CE1 C 117.6 0.08 1 1097 . 102 TYR CE2 C 117.6 0.08 1 1098 . 102 TYR N N 123.1 0.08 1 1099 . 103 LEU HA H 4.075 0.02 1 1100 . 103 LEU HB2 H 1.488 0.02 2 1101 . 103 LEU HB3 H 1.898 0.02 2 1102 . 103 LEU HD1 H 0.7882 0.02 2 1103 . 103 LEU HD2 H 0.9228 0.02 2 1104 . 103 LEU H H 8.207 0.02 1 1105 . 103 LEU HG H 1.908 0.02 1 1106 . 103 LEU C C 179.9 0.08 1 1107 . 103 LEU CA C 57.28 0.08 1 1108 . 103 LEU CB C 41.16 0.08 1 1109 . 103 LEU CD1 C 26.50 0.08 2 1110 . 103 LEU CD2 C 22.40 0.08 2 1111 . 103 LEU CG C 26.39 0.08 1 1112 . 103 LEU N N 120.5 0.08 1 1113 . 104 GLN HA H 4.021 0.02 1 1114 . 104 GLN HB2 H 2.183 0.02 1 1115 . 104 GLN HB3 H 2.183 0.02 1 1116 . 104 GLN H H 7.968 0.02 1 1117 . 104 GLN HG2 H 2.397 0.02 1 1118 . 104 GLN HG3 H 2.397 0.02 1 1119 . 104 GLN C C 178.7 0.08 1 1120 . 104 GLN CA C 58.60 0.08 1 1121 . 104 GLN CB C 28.14 0.08 1 1122 . 104 GLN CG C 33.83 0.08 1 1123 . 104 GLN N N 120.2 0.08 1 1124 . 105 MET HA H 4.099 0.02 1 1125 . 105 MET HB2 H 2.389 0.02 2 1126 . 105 MET HB3 H 2.714 0.02 2 1127 . 105 MET HE H 1.374 0.02 1 1128 . 105 MET H H 8.111 0.02 1 1129 . 105 MET HG2 H 2.701 0.02 2 1130 . 105 MET HG3 H 2.803 0.02 2 1131 . 105 MET C C 178.5 0.08 1 1132 . 105 MET CA C 59.50 0.08 1 1133 . 105 MET CB C 32.80 0.08 1 1134 . 105 MET CE C 14.95 0.08 1 1135 . 105 MET CG C 30.92 0.08 1 1136 . 105 MET N N 119.3 0.08 1 1137 . 106 GLU HA H 3.570 0.02 1 1138 . 106 GLU HB2 H 2.054 0.02 2 1139 . 106 GLU HB3 H 2.141 0.02 2 1140 . 106 GLU H H 7.868 0.02 1 1141 . 106 GLU HG2 H 2.077 0.02 2 1142 . 106 GLU HG3 H 2.172 0.02 2 1143 . 106 GLU C C 180.7 0.08 1 1144 . 106 GLU CA C 60.25 0.08 1 1145 . 106 GLU CB C 29.21 0.08 1 1146 . 106 GLU CG C 36.48 0.08 1 1147 . 106 GLU N N 120.3 0.08 1 1148 . 107 GLN HE21 H 6.830 0.02 2 1149 . 107 GLN HE22 H 7.504 0.02 2 1150 . 107 GLN HA H 4.116 0.02 1 1151 . 107 GLN HB2 H 2.175 0.02 1 1152 . 107 GLN HB3 H 2.175 0.02 1 1153 . 107 GLN H H 8.112 0.02 1 1154 . 107 GLN HG2 H 2.494 0.02 1 1155 . 107 GLN HG3 H 2.494 0.02 1 1156 . 107 GLN C C 176.7 0.08 1 1157 . 107 GLN CA C 57.69 0.08 1 1158 . 107 GLN CB C 28.15 0.08 1 1159 . 107 GLN CG C 33.69 0.08 1 1160 . 107 GLN N N 119.6 0.08 1 1161 . 108 ASN HA H 4.871 0.02 1 1162 . 108 ASN HB2 H 2.822 0.02 2 1163 . 108 ASN HB3 H 3.048 0.02 2 1164 . 108 ASN H H 7.700 0.02 1 1165 . 108 ASN C C 175.2 0.08 1 1166 . 108 ASN CA C 52.35 0.08 1 1167 . 108 ASN CB C 38.59 0.08 1 1168 . 108 ASN N N 117.3 0.08 1 1169 . 109 GLY HA2 H 3.824 0.02 2 1170 . 109 GLY HA3 H 4.143 0.02 2 1171 . 109 GLY H H 7.702 0.02 1 1172 . 109 GLY C C 173.8 0.08 1 1173 . 109 GLY CA C 45.92 0.08 1 1174 . 109 GLY N N 106.3 0.08 1 1175 . 110 GLU HA H 4.879 0.02 1 1176 . 110 GLU HB2 H 2.059 0.02 1 1177 . 110 GLU HB3 H 2.059 0.02 1 1178 . 110 GLU H H 8.249 0.02 1 1179 . 110 GLU HG2 H 2.054 0.02 1 1180 . 110 GLU HG3 H 2.054 0.02 1 1181 . 110 GLU C C 171.5 0.08 1 1182 . 110 GLU CA C 52.48 0.08 1 1183 . 110 GLU CB C 30.78 0.08 1 1184 . 110 GLU CG C 35.58 0.08 1 1185 . 110 GLU N N 120.4 0.08 1 1186 . 111 PRO HA H 4.379 0.02 1 1187 . 111 PRO HB2 H 2.435 0.02 1 1188 . 111 PRO HB3 H 2.435 0.02 1 1189 . 111 PRO HD2 H 3.575 0.02 2 1190 . 111 PRO HD3 H 3.756 0.02 2 1191 . 111 PRO HG2 H 2.016 0.02 2 1192 . 111 PRO HG3 H 2.138 0.02 2 1193 . 111 PRO C C 179.8 0.08 1 1194 . 111 PRO CA C 62.41 0.08 1 1195 . 111 PRO CB C 31.39 0.08 1 1196 . 111 PRO CD C 50.19 0.08 1 1197 . 111 PRO CG C 27.67 0.08 1 1198 . 112 PHE HZ H 6.749 0.02 1 1199 . 112 PHE HA H 4.117 0.02 1 1200 . 112 PHE HB2 H 3.020 0.02 2 1201 . 112 PHE HB3 H 3.368 0.02 2 1202 . 112 PHE HE1 H 7.060 0.02 1 1203 . 112 PHE HE2 H 7.060 0.02 1 1204 . 112 PHE HD1 H 7.583 0.02 1 1205 . 112 PHE HD2 H 7.583 0.02 1 1206 . 112 PHE H H 9.016 0.02 1 1207 . 112 PHE C C 177.4 0.08 1 1208 . 112 PHE CA C 63.47 0.08 1 1209 . 112 PHE CB C 41.82 0.08 1 1210 . 112 PHE CD1 C 131.4 0.08 1 1211 . 112 PHE CD2 C 131.4 0.08 1 1212 . 112 PHE CE1 C 130.1 0.08 1 1213 . 112 PHE CE2 C 130.1 0.08 1 1214 . 112 PHE CZ C 127.8 0.08 1 1215 . 112 PHE N N 126.9 0.08 1 1216 . 113 ALA HA H 4.234 0.02 1 1217 . 113 ALA HB H 1.572 0.02 1 1218 . 113 ALA H H 8.947 0.02 1 1219 . 113 ALA C C 179.2 0.08 1 1220 . 113 ALA CA C 55.45 0.08 1 1221 . 113 ALA CB C 19.08 0.08 1 1222 . 113 ALA N N 118.2 0.08 1 1223 . 114 ASP HA H 4.412 0.02 1 1224 . 114 ASP HB2 H 2.710 0.02 1 1225 . 114 ASP HB3 H 2.710 0.02 1 1226 . 114 ASP H H 7.469 0.02 1 1227 . 114 ASP C C 177.6 0.08 1 1228 . 114 ASP CA C 57.21 0.08 1 1229 . 114 ASP CB C 41.19 0.08 1 1230 . 114 ASP N N 116.1 0.08 1 1231 . 115 PHE HZ H 7.069 0.02 1 1232 . 115 PHE HA H 4.125 0.02 1 1233 . 115 PHE HB2 H 2.992 0.02 1 1234 . 115 PHE HB3 H 2.992 0.02 1 1235 . 115 PHE HE1 H 7.066 0.02 1 1236 . 115 PHE HE2 H 7.066 0.02 1 1237 . 115 PHE HD1 H 6.942 0.02 1 1238 . 115 PHE HD2 H 6.942 0.02 1 1239 . 115 PHE H H 8.225 0.02 1 1240 . 115 PHE C C 179.0 0.08 1 1241 . 115 PHE CA C 61.75 0.08 1 1242 . 115 PHE CB C 39.16 0.08 1 1243 . 115 PHE CD1 C 131.2 0.08 1 1244 . 115 PHE CD2 C 131.2 0.08 1 1245 . 115 PHE CZ C 128.0 0.08 1 1246 . 115 PHE N N 118.5 0.08 1 1247 . 116 VAL HA H 3.678 0.02 1 1248 . 116 VAL HB H 1.860 0.02 1 1249 . 116 VAL H H 8.718 0.02 1 1250 . 116 VAL HG1 H 0.4958 0.02 2 1251 . 116 VAL HG2 H 0.9471 0.02 2 1252 . 116 VAL C C 177.6 0.08 1 1253 . 116 VAL CA C 65.72 0.08 1 1254 . 116 VAL CB C 30.75 0.08 1 1255 . 116 VAL CG1 C 21.99 0.08 2 1256 . 116 VAL CG2 C 20.63 0.08 2 1257 . 116 VAL N N 115.1 0.08 1 1258 . 117 TRP HD1 H 7.590 0.02 1 1259 . 117 TRP HE1 H 10.36 0.02 1 1260 . 117 TRP HE3 H 7.025 0.02 1 1261 . 117 TRP HZ2 H 7.220 0.02 1 1262 . 117 TRP HZ3 H 6.473 0.02 1 1263 . 117 TRP HH2 H 6.913 0.02 1 1264 . 117 TRP HA H 3.826 0.02 1 1265 . 117 TRP HB2 H 2.833 0.02 2 1266 . 117 TRP HB3 H 3.254 0.02 2 1267 . 117 TRP H H 8.118 0.02 1 1268 . 117 TRP C C 179.4 0.08 1 1269 . 117 TRP CA C 60.89 0.08 1 1270 . 117 TRP CB C 28.32 0.08 1 1271 . 117 TRP CD1 C 125.4 0.08 1 1272 . 117 TRP CZ2 C 114.3 0.08 1 1273 . 117 TRP CZ3 C 119.6 0.08 1 1274 . 117 TRP N N 117.2 0.08 1 1275 . 117 TRP NE1 N 128.6 0.08 1 1276 . 118 SER HA H 3.421 0.02 1 1277 . 118 SER HB2 H 3.665 0.02 2 1278 . 118 SER HB3 H 3.986 0.02 2 1279 . 118 SER H H 7.903 0.02 1 1280 . 118 SER C C 176.7 0.08 1 1281 . 118 SER CA C 61.62 0.08 1 1282 . 118 SER CB C 61.86 0.08 1 1283 . 118 SER N N 118.6 0.08 1 1284 . 119 PHE HZ H 6.726 0.02 1 1285 . 119 PHE HA H 3.916 0.02 1 1286 . 119 PHE HB2 H 2.762 0.02 2 1287 . 119 PHE HB3 H 2.945 0.02 2 1288 . 119 PHE HE1 H 6.287 0.02 1 1289 . 119 PHE HE2 H 6.287 0.02 1 1290 . 119 PHE HD1 H 7.340 0.02 1 1291 . 119 PHE HD2 H 7.340 0.02 1 1292 . 119 PHE H H 7.388 0.02 1 1293 . 119 PHE C C 176.1 0.08 1 1294 . 119 PHE CA C 61.39 0.08 1 1295 . 119 PHE CB C 37.43 0.08 1 1296 . 119 PHE CD1 C 131.4 0.08 1 1297 . 119 PHE CD2 C 131.4 0.08 1 1298 . 119 PHE CE1 C 130.5 0.08 1 1299 . 119 PHE CE2 C 130.5 0.08 1 1300 . 119 PHE CZ C 128.6 0.08 1 1301 . 119 PHE N N 120.6 0.08 1 1302 . 120 VAL HA H 4.542 0.02 1 1303 . 120 VAL HB H 2.852 0.02 1 1304 . 120 VAL H H 7.040 0.02 1 1305 . 120 VAL HG1 H 0.5297 0.02 2 1306 . 120 VAL HG2 H 0.7516 0.02 2 1307 . 120 VAL C C 174.7 0.08 1 1308 . 120 VAL CA C 59.72 0.08 1 1309 . 120 VAL CB C 30.75 0.08 1 1310 . 120 VAL CG1 C 20.45 0.08 2 1311 . 120 VAL CG2 C 19.93 0.08 2 1312 . 120 VAL N N 109.1 0.08 1 1313 . 121 ASN HA H 4.290 0.02 1 1314 . 121 ASN HB2 H 2.756 0.02 2 1315 . 121 ASN HB3 H 3.089 0.02 2 1316 . 121 ASN H H 7.605 0.02 1 1317 . 121 ASN C C 174.5 0.08 1 1318 . 121 ASN CA C 54.47 0.08 1 1319 . 121 ASN CB C 36.83 0.08 1 1320 . 121 ASN N N 116.8 0.08 1 1321 . 122 HIS HA H 3.928 0.02 1 1322 . 122 HIS HB2 H 3.313 0.02 1 1323 . 122 HIS HB3 H 3.313 0.02 1 1324 . 122 HIS HD2 H 7.822 0.00 1 1325 . 122 HIS HE1 H 6.979 0.00 1 1326 . 122 HIS H H 8.324 0.02 1 1327 . 122 HIS C C 173.3 0.08 1 1328 . 122 HIS CA C 58.85 0.08 1 1329 . 122 HIS CB C 27.11 0.08 1 1330 . 122 HIS CD2 C 121.367 0.06 1 1331 . 122 HIS CE1 C 138.049 0.00 1 1332 . 122 HIS ND1 N 221.266 0.00 1 1333 . 122 HIS NE2 N 169.310 0.00 1 1334 . 122 HIS N N 105.8 0.08 1 1335 . 123 GLN HA H 5.015 0.02 1 1336 . 123 GLN HB2 H 1.947 0.02 2 1337 . 123 GLN HB3 H 2.069 0.02 2 1338 . 123 GLN H H 7.791 0.02 1 1339 . 123 GLN HG2 H 2.371 0.02 1 1340 . 123 GLN HG3 H 2.371 0.02 1 1341 . 123 GLN C C 171.8 0.08 1 1342 . 123 GLN CA C 52.53 0.08 1 1343 . 123 GLN CB C 31.41 0.08 1 1344 . 123 GLN CG C 32.87 0.08 1 1345 . 123 GLN N N 118.9 0.08 1 1346 . 124 PRO HA H 4.711 0.02 1 1347 . 124 PRO HB2 H 1.749 0.02 2 1348 . 124 PRO HB3 H 2.377 0.02 2 1349 . 124 PRO HD2 H 3.713 0.02 2 1350 . 124 PRO HD3 H 3.792 0.02 2 1351 . 124 PRO HG2 H 2.090 0.02 2 1352 . 124 PRO HG3 H 2.174 0.02 2 1353 . 124 PRO C C 177.8 0.08 1 1354 . 124 PRO CA C 62.60 0.08 1 1355 . 124 PRO CB C 31.73 0.08 1 1356 . 124 PRO CD C 50.36 0.08 1 1357 . 124 PRO CG C 27.49 0.08 1 1358 . 125 GLN HE21 H 6.966 0.02 2 1359 . 125 GLN HE22 H 7.802 0.02 2 1360 . 125 GLN HA H 4.470 0.02 1 1361 . 125 GLN HB2 H 2.093 0.02 1 1362 . 125 GLN HB3 H 2.093 0.02 1 1363 . 125 GLN H H 8.322 0.02 1 1364 . 125 GLN HG2 H 2.416 0.02 2 1365 . 125 GLN HG3 H 2.584 0.02 2 1366 . 125 GLN C C 175.8 0.08 1 1367 . 125 GLN CA C 54.00 0.08 1 1368 . 125 GLN CB C 28.99 0.08 1 1369 . 125 GLN CG C 32.96 0.08 1 1370 . 125 GLN N N 123.6 0.08 1 1371 . 125 GLN NE2 N 114.8 0.08 1 1372 . 126 MET HA H 4.873 0.02 1 1373 . 126 MET HB2 H 2.088 0.02 2 1374 . 126 MET HB3 H 2.265 0.02 2 1375 . 126 MET HE H 1.995 0.02 1 1376 . 126 MET H H 8.965 0.02 1 1377 . 126 MET HG2 H 2.551 0.02 2 1378 . 126 MET HG3 H 2.658 0.02 2 1379 . 126 MET C C 176.3 0.08 1 1380 . 126 MET CA C 54.49 0.08 1 1381 . 126 MET CB C 32.33 0.08 1 1382 . 126 MET CE C 17.08 0.08 1 1383 . 126 MET CG C 31.65 0.08 1 1384 . 126 MET N N 126.8 0.08 1 1385 . 127 THR HA H 4.362 0.02 1 1386 . 127 THR HB H 4.791 0.02 1 1387 . 127 THR H H 8.340 0.02 1 1388 . 127 THR HG2 H 1.339 0.02 1 1389 . 127 THR C C 174.2 0.08 1 1390 . 127 THR CA C 63.22 0.08 1 1391 . 127 THR CB C 68.07 0.08 1 1392 . 127 THR CG2 C 21.71 0.08 1 1393 . 127 THR N N 121.3 0.08 1 1394 . 128 GLN HE21 H 6.942 0.02 2 1395 . 128 GLN HE22 H 7.519 0.02 2 1396 . 128 GLN HA H 4.337 0.02 1 1397 . 128 GLN HB2 H 1.989 0.02 2 1398 . 128 GLN HB3 H 2.274 0.02 2 1399 . 128 GLN H H 8.746 0.02 1 1400 . 128 GLN HG2 H 2.373 0.02 1 1401 . 128 GLN HG3 H 2.373 0.02 1 1402 . 128 GLN C C 175.5 0.08 1 1403 . 128 GLN CA C 54.92 0.08 1 1404 . 128 GLN CB C 28.29 0.08 1 1405 . 128 GLN CG C 33.88 0.08 1 1406 . 128 GLN N N 121.1 0.08 1 1407 . 129 ALA HA H 4.261 0.02 1 1408 . 129 ALA HB H 1.463 0.02 1 1409 . 129 ALA H H 8.882 0.02 1 1410 . 129 ALA C C 177.1 0.08 1 1411 . 129 ALA CA C 52.78 0.08 1 1412 . 129 ALA CB C 20.66 0.08 1 1413 . 129 ALA N N 125.9 0.08 1 1414 . 130 THR HA H 4.426 0.02 1 1415 . 130 THR HB H 4.283 0.02 1 1416 . 130 THR H H 8.930 0.02 1 1417 . 130 THR HG2 H 1.244 0.02 1 1418 . 130 THR C C 175.2 0.08 1 1419 . 130 THR CA C 62.17 0.08 1 1420 . 130 THR CB C 69.72 0.08 1 1421 . 130 THR CG2 C 21.70 0.08 1 1422 . 130 THR N N 111.0 0.08 1 1423 . 131 THR HA H 4.766 0.02 1 1424 . 131 THR HB H 4.421 0.02 1 1425 . 131 THR H H 7.760 0.02 1 1426 . 131 THR HG2 H 1.197 0.02 1 1427 . 131 THR C C 174.3 0.08 1 1428 . 131 THR CA C 59.20 0.08 1 1429 . 131 THR CB C 71.31 0.08 1 1430 . 131 THR CG2 C 20.80 0.08 1 1431 . 131 THR N N 112.9 0.08 1 1432 . 132 LEU HA H 4.203 0.02 1 1433 . 132 LEU HB2 H 1.773 0.02 2 1434 . 132 LEU HB3 H 1.844 0.02 2 1435 . 132 LEU HD1 H 1.125 0.02 2 1436 . 132 LEU HD2 H 1.117 0.02 2 1437 . 132 LEU H H 8.606 0.02 1 1438 . 132 LEU HG H 1.933 0.02 1 1439 . 132 LEU C C 179.6 0.08 1 1440 . 132 LEU CA C 57.24 0.08 1 1441 . 132 LEU CB C 41.02 0.08 1 1442 . 132 LEU CD1 C 24.44 0.08 2 1443 . 132 LEU CD2 C 25.08 0.08 2 1444 . 132 LEU CG C 26.78 0.08 1 1445 . 132 LEU N N 121.9 0.08 1 1446 . 133 SER HA H 4.265 0.02 1 1447 . 133 SER HB2 H 3.941 0.02 1 1448 . 133 SER HB3 H 3.941 0.02 1 1449 . 133 SER H H 8.284 0.02 1 1450 . 133 SER C C 175.0 0.08 1 1451 . 133 SER CA C 60.21 0.08 1 1452 . 133 SER CB C 62.32 0.08 1 1453 . 133 SER N N 113.0 0.08 1 1454 . 134 GLU HA H 4.285 0.02 1 1455 . 134 GLU HB2 H 2.187 0.02 1 1456 . 134 GLU HB3 H 2.187 0.02 1 1457 . 134 GLU H H 7.450 0.02 1 1458 . 134 GLU HG2 H 2.270 0.02 1 1459 . 134 GLU HG3 H 2.270 0.02 1 1460 . 134 GLU C C 176.0 0.08 1 1461 . 134 GLU CA C 55.91 0.08 1 1462 . 134 GLU CB C 31.16 0.08 1 1463 . 134 GLU CG C 36.85 0.08 1 1464 . 134 GLU N N 119.2 0.08 1 1465 . 135 ILE HA H 4.390 0.02 1 1466 . 135 ILE HB H 2.172 0.02 1 1467 . 135 ILE HD1 H 1.058 0.02 1 1468 . 135 ILE H H 7.602 0.02 1 1469 . 135 ILE HG12 H 1.329 0.02 2 1470 . 135 ILE HG13 H 1.739 0.02 2 1471 . 135 ILE HG2 H 1.261 0.02 1 1472 . 135 ILE C C 174.6 0.08 1 1473 . 135 ILE CA C 57.80 0.08 1 1474 . 135 ILE CB C 37.55 0.08 1 1475 . 135 ILE CD1 C 12.80 0.08 1 1476 . 135 ILE CG1 C 27.42 0.08 2 1477 . 135 ILE CG2 C 16.32 0.08 2 1478 . 135 ILE N N 124.7 0.08 1 1479 . 136 PRO HA H 4.565 0.02 1 1480 . 136 PRO HB2 H 1.653 0.02 2 1481 . 136 PRO HB3 H 2.149 0.02 2 1482 . 136 PRO HD2 H 3.885 0.02 2 1483 . 136 PRO HD3 H 3.941 0.02 2 1484 . 136 PRO HG2 H 1.620 0.02 2 1485 . 136 PRO HG3 H 1.789 0.02 2 1486 . 136 PRO C C 174.8 0.08 1 1487 . 136 PRO CA C 62.32 0.08 1 1488 . 136 PRO CB C 32.58 0.08 1 1489 . 136 PRO CD C 50.73 0.08 1 1490 . 136 PRO CG C 26.23 0.08 1 1491 . 137 THR HA H 4.323 0.02 1 1492 . 137 THR HB H 4.303 0.02 1 1493 . 137 THR H H 8.460 0.02 1 1494 . 137 THR HG2 H 1.246 0.02 1 1495 . 137 THR C C 174.6 0.08 1 1496 . 137 THR CA C 61.38 0.08 1 1497 . 137 THR CB C 69.46 0.08 1 1498 . 137 THR CG2 C 22.00 0.08 1 1499 . 137 THR N N 104.8 0.08 1 1500 . 138 SER HA H 3.891 0.02 1 1501 . 138 SER HB2 H 3.752 0.02 1 1502 . 138 SER HB3 H 3.752 0.02 1 1503 . 138 SER H H 7.173 0.02 1 1504 . 138 SER C C 171.6 0.08 1 1505 . 138 SER CA C 57.59 0.08 1 1506 . 138 SER CB C 64.08 0.08 1 1507 . 138 SER N N 111.7 0.08 1 1508 . 139 THR HA H 4.751 0.02 1 1509 . 139 THR HB H 4.605 0.02 1 1510 . 139 THR H H 8.650 0.02 1 1511 . 139 THR HG2 H 0.7163 0.02 1 1512 . 139 THR C C 172.9 0.08 1 1513 . 139 THR CA C 58.67 0.08 1 1514 . 139 THR CB C 70.77 0.08 1 1515 . 139 THR CG2 C 23.06 0.08 1 1516 . 139 THR N N 110.5 0.08 1 1517 . 140 PRO HA H 4.342 0.02 1 1518 . 140 PRO HB2 H 2.425 0.02 1 1519 . 140 PRO HB3 H 2.425 0.02 1 1520 . 140 PRO HD2 H 3.759 0.02 2 1521 . 140 PRO HD3 H 3.840 0.02 2 1522 . 140 PRO HG2 H 2.004 0.02 2 1523 . 140 PRO C C 179.5 0.08 1 1524 . 140 PRO CA C 65.19 0.08 1 1525 . 140 PRO CB C 31.27 0.08 1 1526 . 140 PRO CD C 50.09 0.08 1 1527 . 140 PRO CG C 27.83 0.08 1 1528 . 141 ALA HA H 4.501 0.02 1 1529 . 141 ALA HB H 1.342 0.02 1 1530 . 141 ALA H H 7.887 0.02 1 1531 . 141 ALA C C 179.2 0.08 1 1532 . 141 ALA CA C 54.72 0.08 1 1533 . 141 ALA CB C 18.33 0.08 1 1534 . 141 ALA N N 119.3 0.08 1 1535 . 142 SER HA H 3.951 0.02 1 1536 . 142 SER HB2 H 4.349 0.02 1 1537 . 142 SER HB3 H 4.349 0.02 1 1538 . 142 SER H H 7.998 0.02 1 1539 . 142 SER C C 177.0 0.08 1 1540 . 142 SER CA C 62.38 0.08 1 1541 . 142 SER N N 117.2 0.08 1 1542 . 143 ASP HA H 4.186 0.02 1 1543 . 143 ASP HB2 H 2.632 0.02 2 1544 . 143 ASP HB3 H 2.997 0.02 2 1545 . 143 ASP H H 8.966 0.02 1 1546 . 143 ASP C C 178.5 0.08 1 1547 . 143 ASP CA C 56.87 0.08 1 1548 . 143 ASP CB C 39.88 0.08 1 1549 . 143 ASP N N 126.3 0.08 1 1550 . 144 ALA HA H 4.125 0.02 1 1551 . 144 ALA HB H 1.718 0.02 1 1552 . 144 ALA H H 7.953 0.02 1 1553 . 144 ALA C C 180.2 0.08 1 1554 . 144 ALA CA C 54.66 0.08 1 1555 . 144 ALA CB C 17.56 0.08 1 1556 . 144 ALA N N 123.3 0.08 1 1557 . 145 LEU HA H 2.726 0.02 1 1558 . 145 LEU HB2 H 1.403 0.02 1 1559 . 145 LEU HB3 H 1.403 0.02 1 1560 . 145 LEU HD1 H 0.2546 0.02 2 1561 . 145 LEU HD2 H 0.5584 0.02 2 1562 . 145 LEU H H 8.196 0.02 1 1563 . 145 LEU HG H 1.248 0.02 1 1564 . 145 LEU C C 176.9 0.08 1 1565 . 145 LEU CA C 57.22 0.08 1 1566 . 145 LEU CB C 40.49 0.08 1 1567 . 145 LEU CD1 C 23.05 0.08 2 1568 . 145 LEU CD2 C 25.47 0.08 2 1569 . 145 LEU CG C 26.35 0.08 1 1570 . 145 LEU N N 123.5 0.08 1 1571 . 146 SER HA H 4.015 0.02 1 1572 . 146 SER HB2 H 4.135 0.02 1 1573 . 146 SER HB3 H 4.135 0.02 1 1574 . 146 SER H H 8.241 0.02 1 1575 . 146 SER C C 177.0 0.08 1 1576 . 146 SER CA C 61.02 0.08 1 1577 . 146 SER CB C 63.12 0.08 1 1578 . 146 SER N N 112.9 0.08 1 1579 . 147 LYS HA H 3.865 0.02 1 1580 . 147 LYS HB2 H 1.907 0.02 1 1581 . 147 LYS HB3 H 1.907 0.02 1 1582 . 147 LYS HE2 H 2.983 0.02 1 1583 . 147 LYS HE3 H 2.983 0.02 1 1584 . 147 LYS HD2 H 1.667 0.02 1 1585 . 147 LYS HD3 H 1.667 0.02 1 1586 . 147 LYS H H 7.954 0.02 1 1587 . 147 LYS HG2 H 1.476 0.02 2 1588 . 147 LYS HG3 H 1.672 0.02 2 1589 . 147 LYS C C 179.4 0.08 1 1590 . 147 LYS CA C 59.65 0.08 1 1591 . 147 LYS CB C 32.68 0.08 1 1592 . 147 LYS CD C 28.24 0.08 1 1593 . 147 LYS CE C 41.80 0.08 1 1594 . 147 LYS CG C 25.14 0.08 1 1595 . 147 LYS N N 117.8 0.08 1 1596 . 148 ALA HA H 4.236 0.02 1 1597 . 148 ALA HB H 1.817 0.02 1 1598 . 148 ALA H H 7.984 0.02 1 1599 . 148 ALA C C 181.3 0.08 1 1600 . 148 ALA CA C 54.85 0.08 1 1601 . 148 ALA CB C 19.40 0.08 1 1602 . 148 ALA N N 121.5 0.08 1 1603 . 149 LEU HA H 4.072 0.02 1 1604 . 149 LEU HB2 H 1.752 0.02 1 1605 . 149 LEU HB3 H 1.752 0.02 1 1606 . 149 LEU HD1 H 0.06954 0.02 2 1607 . 149 LEU HD2 H 0.3447 0.02 2 1608 . 149 LEU H H 8.850 0.02 1 1609 . 149 LEU HG H 1.677 0.02 1 1610 . 149 LEU C C 180.2 0.08 1 1611 . 149 LEU CA C 57.24 0.08 1 1612 . 149 LEU CB C 40.23 0.08 1 1613 . 149 LEU CD1 C 21.26 0.08 2 1614 . 149 LEU CD2 C 25.84 0.08 2 1615 . 149 LEU CG C 25.88 0.08 1 1616 . 149 LEU N N 119.6 0.08 1 1617 . 150 LYS HA H 4.157 0.02 1 1618 . 150 LYS HB2 H 1.856 0.02 1 1619 . 150 LYS HB3 H 1.856 0.02 1 1620 . 150 LYS HE2 H 2.918 0.02 1 1621 . 150 LYS HE3 H 2.918 0.02 1 1622 . 150 LYS HD2 H 1.586 0.02 1 1623 . 150 LYS HD3 H 1.586 0.02 1 1624 . 150 LYS H H 8.941 0.02 1 1625 . 150 LYS HG2 H 1.303 0.02 2 1626 . 150 LYS HG3 H 1.656 0.02 2 1627 . 150 LYS C C 181.7 0.08 1 1628 . 150 LYS CA C 60.00 0.08 1 1629 . 150 LYS CB C 31.96 0.08 1 1630 . 150 LYS CD C 29.39 0.08 1 1631 . 150 LYS CE C 41.42 0.08 1 1632 . 150 LYS CG C 25.70 0.08 1 1633 . 150 LYS N N 123.1 0.08 1 1634 . 151 LYS HA H 4.140 0.02 1 1635 . 151 LYS HB2 H 2.025 0.02 2 1636 . 151 LYS HB3 H 2.094 0.02 2 1637 . 151 LYS HE2 H 3.030 0.02 2 1638 . 151 LYS HD2 H 1.755 0.02 2 1639 . 151 LYS HD3 H 1.786 0.02 2 1640 . 151 LYS H H 7.972 0.02 1 1641 . 151 LYS HG2 H 1.600 0.02 1 1642 . 151 LYS HG3 H 1.600 0.02 1 1643 . 151 LYS C C 177.8 0.08 1 1644 . 151 LYS CA C 58.68 0.08 1 1645 . 151 LYS CB C 32.13 0.08 1 1646 . 151 LYS CD C 29.14 0.08 1 1647 . 151 LYS CE C 41.77 0.08 1 1648 . 151 LYS CG C 24.65 0.08 1 1649 . 151 LYS N N 120.8 0.08 1 1650 . 152 ARG HA H 4.301 0.02 1 1651 . 152 ARG HB2 H 1.760 0.02 2 1652 . 152 ARG HB3 H 1.812 0.02 2 1653 . 152 ARG HE H 9.503 0.02 1 1654 . 152 ARG HD2 H 2.729 0.02 2 1655 . 152 ARG HD3 H 3.050 0.02 2 1656 . 152 ARG H H 7.135 0.02 1 1657 . 152 ARG C C 175.6 0.08 1 1658 . 152 ARG CA C 55.92 0.08 1 1659 . 152 ARG CB C 30.17 0.08 1 1660 . 152 ARG N N 116.4 0.08 1 1661 . 152 ARG NE N 89.04 0.08 1 1662 . 153 GLY HA2 H 3.779 0.02 1 1663 . 153 GLY HA3 H 3.779 0.02 1 1664 . 153 GLY H H 7.769 0.02 1 1665 . 153 GLY C C 175.1 0.08 1 1666 . 153 GLY CA C 45.07 0.08 1 1667 . 153 GLY N N 105.6 0.08 1 1668 . 154 PHE HZ H 7.097 0.02 1 1669 . 154 PHE HA H 4.499 0.02 1 1670 . 154 PHE HB2 H 2.665 0.02 2 1671 . 154 PHE HB3 H 2.675 0.02 2 1672 . 154 PHE HE1 H 7.264 0.02 1 1673 . 154 PHE HE2 H 7.264 0.02 1 1674 . 154 PHE HD1 H 7.194 0.02 1 1675 . 154 PHE HD2 H 7.194 0.02 1 1676 . 154 PHE H H 8.127 0.02 1 1677 . 154 PHE C C 175.2 0.08 1 1678 . 154 PHE CA C 57.97 0.08 1 1679 . 154 PHE CB C 41.02 0.08 1 1680 . 154 PHE CD1 C 130.7 0.08 1 1681 . 154 PHE CD2 C 130.7 0.08 1 1682 . 154 PHE CE1 C 130.9 0.08 1 1683 . 154 PHE CE2 C 130.9 0.08 1 1684 . 154 PHE N N 120.2 0.08 1 1685 . 155 LYS HA H 4.603 0.02 1 1686 . 155 LYS HB2 H 1.646 0.02 2 1687 . 155 LYS HB3 H 1.880 0.02 2 1688 . 155 LYS HE2 H 2.930 0.02 1 1689 . 155 LYS HE3 H 2.930 0.02 1 1690 . 155 LYS H H 9.306 0.02 1 1691 . 155 LYS HG2 H 1.369 0.02 2 1692 . 155 LYS HG3 H 1.466 0.02 2 1693 . 155 LYS C C 174.9 0.08 1 1694 . 155 LYS CA C 54.53 0.08 1 1695 . 155 LYS CB C 36.63 0.08 1 1696 . 155 LYS CG C 25.36 0.08 1 1697 . 155 LYS N N 120.7 0.08 1 1698 . 156 PHE HZ H 7.140 0.02 1 1699 . 156 PHE HA H 3.819 0.02 1 1700 . 156 PHE HB2 H 2.998 0.02 2 1701 . 156 PHE HB3 H 3.201 0.02 2 1702 . 156 PHE HE1 H 7.091 0.02 1 1703 . 156 PHE HE2 H 7.091 0.02 1 1704 . 156 PHE HD1 H 7.002 0.02 1 1705 . 156 PHE HD2 H 7.002 0.02 1 1706 . 156 PHE H H 8.421 0.02 1 1707 . 156 PHE C C 175.2 0.08 1 1708 . 156 PHE CA C 60.50 0.08 1 1709 . 156 PHE CB C 35.86 0.08 1 1710 . 156 PHE CD1 C 131.1 0.08 1 1711 . 156 PHE CD2 C 131.1 0.08 1 1712 . 156 PHE CE1 C 130.1 0.08 1 1713 . 156 PHE CE2 C 130.1 0.08 1 1714 . 156 PHE CZ C 128.4 0.08 1 1715 . 156 PHE N N 116.3 0.08 1 1716 . 157 VAL HA H 4.429 0.02 1 1717 . 157 VAL HB H 2.108 0.02 1 1718 . 157 VAL H H 8.041 0.02 1 1719 . 157 VAL HG1 H 0.4317 0.02 2 1720 . 157 VAL HG2 H 0.6811 0.02 2 1721 . 157 VAL C C 176.0 0.08 1 1722 . 157 VAL CA C 59.01 0.08 1 1723 . 157 VAL CB C 31.51 0.08 1 1724 . 157 VAL CG1 C 18.73 0.08 2 1725 . 157 VAL CG2 C 22.17 0.08 2 1726 . 157 VAL N N 107.4 0.08 1 1727 . 158 GLY HA2 H 3.944 0.02 1 1728 . 158 GLY HA3 H 3.944 0.02 1 1729 . 158 GLY H H 7.985 0.02 1 1730 . 158 GLY C C 174.8 0.08 1 1731 . 158 GLY CA C 45.51 0.08 1 1732 . 158 GLY N N 108.0 0.08 1 1733 . 159 THR HA H 4.144 0.02 1 1734 . 159 THR HB H 4.329 0.02 1 1735 . 159 THR H H 8.952 0.02 1 1736 . 159 THR HG2 H 1.338 0.02 1 1737 . 159 THR C C 175.3 0.08 1 1738 . 159 THR CA C 65.35 0.08 1 1739 . 159 THR CB C 69.11 0.08 1 1740 . 159 THR CG2 C 20.97 0.08 1 1741 . 159 THR N N 118.2 0.08 1 1742 . 160 THR HA H 4.555 0.02 1 1743 . 160 THR HB H 4.347 0.02 1 1744 . 160 THR H H 8.196 0.02 1 1745 . 160 THR HG2 H 1.293 0.02 1 1746 . 160 THR C C 177.8 0.08 1 1747 . 160 THR CA C 64.66 0.08 1 1748 . 160 THR CB C 67.54 0.08 1 1749 . 160 THR CG2 C 21.88 0.08 1 1750 . 160 THR N N 114.1 0.08 1 1751 . 161 ILE HA H 3.738 0.02 1 1752 . 161 ILE HB H 2.060 0.02 1 1753 . 161 ILE HD1 H 0.9115 0.02 1 1754 . 161 ILE H H 6.830 0.02 1 1755 . 161 ILE HG12 H 1.270 0.02 2 1756 . 161 ILE HG13 H 1.559 0.02 2 1757 . 161 ILE HG2 H 0.8860 0.02 1 1758 . 161 ILE C C 178.7 0.08 1 1759 . 161 ILE CA C 63.45 0.08 1 1760 . 161 ILE CB C 37.01 0.08 1 1761 . 161 ILE CD1 C 11.81 0.08 1 1762 . 161 ILE CG1 C 28.15 0.08 2 1763 . 161 ILE CG2 C 16.59 0.08 2 1764 . 161 ILE N N 126.1 0.08 1 1765 . 162 CYS HA H 3.885 0.02 1 1766 . 162 CYS HB2 H 2.324 0.02 2 1767 . 162 CYS HB3 H 3.155 0.02 2 1768 . 162 CYS H H 8.625 0.02 1 1769 . 162 CYS C C 176.7 0.08 1 1770 . 162 CYS CA C 64.92 0.08 1 1771 . 162 CYS CB C 26.61 0.08 1 1772 . 162 CYS N N 116.1 0.08 1 1773 . 163 TYR HA H 4.203 0.02 1 1774 . 163 TYR HB2 H 3.266 0.02 1 1775 . 163 TYR HB3 H 3.266 0.02 1 1776 . 163 TYR HE1 H 6.797 0.02 1 1777 . 163 TYR HE2 H 6.797 0.02 1 1778 . 163 TYR HD1 H 6.717 0.02 1 1779 . 163 TYR HD2 H 6.717 0.02 1 1780 . 163 TYR H H 8.935 0.02 1 1781 . 163 TYR C C 176.9 0.08 1 1782 . 163 TYR CA C 62.89 0.08 1 1783 . 163 TYR CB C 37.23 0.08 1 1784 . 163 TYR CD1 C 130.8 0.08 1 1785 . 163 TYR CD2 C 130.8 0.08 1 1786 . 163 TYR CE1 C 117.8 0.08 1 1787 . 163 TYR CE2 C 117.8 0.08 1 1788 . 163 TYR N N 122.8 0.08 1 1789 . 164 SER HA H 4.374 0.02 1 1790 . 164 SER HB2 H 3.741 0.02 2 1791 . 164 SER HB3 H 3.839 0.02 2 1792 . 164 SER H H 8.093 0.02 1 1793 . 164 SER C C 177.4 0.08 1 1794 . 164 SER CA C 61.93 0.08 1 1795 . 164 SER CB C 63.68 0.08 1 1796 . 164 SER N N 116.3 0.08 1 1797 . 165 PHE HA H 3.927 0.02 1 1798 . 165 PHE HB2 H 3.328 0.02 1 1799 . 165 PHE HB3 H 3.328 0.02 1 1800 . 165 PHE HE1 H 7.061 0.02 1 1801 . 165 PHE HE2 H 7.061 0.02 1 1802 . 165 PHE HD1 H 6.775 0.02 1 1803 . 165 PHE HD2 H 6.775 0.02 1 1804 . 165 PHE H H 8.248 0.02 1 1805 . 165 PHE C C 174.3 0.08 1 1806 . 165 PHE CA C 60.03 0.08 1 1807 . 165 PHE CB C 38.25 0.08 1 1808 . 165 PHE CE1 C 130.0 0.08 1 1809 . 165 PHE CE2 C 130.0 0.08 1 1810 . 165 PHE N N 122.4 0.08 1 1811 . 166 MET HA H 2.926 0.02 1 1812 . 166 MET HE H 1.617 0.02 1 1813 . 166 MET H H 8.320 0.02 1 1814 . 166 MET HG2 H 2.752 0.02 1 1815 . 166 MET HG3 H 2.752 0.02 1 1816 . 166 MET C C 177.9 0.08 1 1817 . 166 MET CA C 59.20 0.08 1 1818 . 166 MET CB C 32.38 0.08 1 1819 . 166 MET CE C 16.62 0.08 1 1820 . 166 MET N N 121.3 0.08 1 1821 . 167 GLN HA H 3.476 0.02 1 1822 . 167 GLN HB2 H 2.051 0.02 1 1823 . 167 GLN HB3 H 2.051 0.02 1 1824 . 167 GLN H H 7.857 0.02 1 1825 . 167 GLN C C 179.1 0.08 1 1826 . 167 GLN CA C 56.50 0.08 1 1827 . 167 GLN CB C 29.57 0.08 1 1828 . 167 GLN N N 116.6 0.08 1 1829 . 168 ALA HA H 3.377 0.02 1 1830 . 168 ALA HB H 1.366 0.02 1 1831 . 168 ALA H H 7.832 0.02 1 1832 . 168 ALA C C 180.6 0.08 1 1833 . 168 ALA CA C 55.17 0.08 1 1834 . 168 ALA CB C 18.64 0.08 1 1835 . 168 ALA N N 121.6 0.08 1 1836 . 169 CYS HA H 4.394 0.02 1 1837 . 169 CYS HB2 H 2.902 0.02 1 1838 . 169 CYS HB3 H 2.902 0.02 1 1839 . 169 CYS H H 7.546 0.02 1 1840 . 169 CYS C C 172.2 0.08 1 1841 . 169 CYS CA C 58.81 0.08 1 1842 . 169 CYS CB C 27.68 0.08 1 1843 . 169 CYS N N 111.8 0.08 1 1844 . 170 GLY HA2 H 2.959 0.02 2 1845 . 170 GLY HA3 H 3.107 0.02 2 1846 . 170 GLY H H 6.781 0.02 1 1847 . 170 GLY C C 173.4 0.08 1 1848 . 170 GLY CA C 46.10 0.08 1 1849 . 170 GLY N N 103.3 0.08 1 1850 . 171 LEU HD1 H -0.3695 0.02 2 1851 . 171 LEU HD2 H -0.07597 0.02 2 1852 . 171 LEU HA H 3.321 0.02 1 1853 . 171 LEU HB2 H 0.5210 0.02 2 1854 . 171 LEU HB3 H 1.034 0.02 2 1855 . 171 LEU H H 7.449 0.02 1 1856 . 171 LEU HG H -1.034 0.02 1 1857 . 171 LEU C C 177.0 0.08 1 1858 . 171 LEU CA C 59.75 0.08 1 1859 . 171 LEU CB C 40.42 0.08 1 1860 . 171 LEU CD1 C 23.88 0.08 2 1861 . 171 LEU CD2 C 27.68 0.08 2 1862 . 171 LEU CG C 29.65 0.08 1 1863 . 171 LEU N N 122.0 0.08 1 1864 . 172 VAL HA H 4.234 0.02 1 1865 . 172 VAL HB H 1.714 0.02 1 1866 . 172 VAL H H 6.690 0.02 1 1867 . 172 VAL HG1 H 0.2051 0.02 2 1868 . 172 VAL HG2 H 0.6827 0.02 2 1869 . 172 VAL C C 173.0 0.08 1 1870 . 172 VAL CA C 58.48 0.08 1 1871 . 172 VAL CB C 33.53 0.08 1 1872 . 172 VAL CG1 C 19.61 0.08 2 1873 . 172 VAL CG2 C 21.21 0.08 2 1874 . 172 VAL N N 108.2 0.08 1 1875 . 173 ASN HA H 4.632 0.02 1 1876 . 173 ASN HB2 H 2.699 0.02 2 1877 . 173 ASN HB3 H 3.094 0.02 2 1878 . 173 ASN H H 8.094 0.02 1 1879 . 173 ASN C C 174.7 0.08 1 1880 . 173 ASN CA C 51.05 0.08 1 1881 . 173 ASN CB C 38.62 0.08 1 1882 . 173 ASN N N 119.3 0.08 1 1883 . 174 ASP HA H 5.344 0.02 1 1884 . 174 ASP HB2 H 2.197 0.02 2 1885 . 174 ASP HB3 H 3.489 0.02 2 1886 . 174 ASP H H 8.427 0.02 1 1887 . 174 ASP C C 177.2 0.08 1 1888 . 174 ASP CA C 52.80 0.08 1 1889 . 174 ASP CB C 41.11 0.08 1 1890 . 174 ASP N N 123.9 0.08 1 1891 . 175 HIS HA H 4.888 0.02 1 1892 . 175 HIS HB2 H 2.845 0.02 2 1893 . 175 HIS HB3 H 3.360 0.02 2 1894 . 175 HIS HD2 H 7.211 0.01 1 1895 . 175 HIS HE1 H 7.990 0.004 1 1896 . 175 HIS H H 7.895 0.02 1 1897 . 175 HIS C C 175.4 0.08 1 1898 . 175 HIS CA C 57.91 0.08 1 1899 . 175 HIS CB C 30.35 0.08 1 1900 . 175 HIS CD2 C 123.848 0.00 1 1901 . 175 HIS CE1 C 137.758 0.02 1 1902 . 175 HIS ND1 N 251.449 0.00 1 1903 . 175 HIS NE2 N 165.990 0.00 1 1904 . 175 HIS N N 117.8 0.08 1 1905 . 176 VAL HA H 4.325 0.02 1 1906 . 176 VAL HB H 2.158 0.02 1 1907 . 176 VAL H H 7.408 0.02 1 1908 . 176 VAL HG1 H 0.9684 0.02 2 1909 . 176 VAL HG2 H 1.063 0.02 2 1910 . 176 VAL C C 177.1 0.08 1 1911 . 176 VAL CA C 60.66 0.08 1 1912 . 176 VAL CB C 33.27 0.08 1 1913 . 176 VAL CG1 C 22.12 0.08 2 1914 . 176 VAL CG2 C 19.38 0.08 2 1915 . 176 VAL N N 116.9 0.08 1 1916 . 177 VAL HA H 2.122 0.02 1 1917 . 177 VAL HB H 1.530 0.02 1 1918 . 177 VAL HG1 H 0.5754 0.02 2 1919 . 177 VAL HG2 H 0.6213 0.02 2 1920 . 177 VAL C C 176.7 0.08 1 1921 . 177 VAL CA C 64.15 0.08 1 1922 . 177 VAL CB C 31.27 0.08 1 1923 . 177 VAL CG1 C 20.42 0.08 2 1924 . 177 VAL CG2 C 20.83 0.08 2 1925 . 178 GLY HA2 H 3.752 0.02 2 1926 . 178 GLY HA3 H 3.875 0.02 2 1927 . 178 GLY C C 173.9 0.08 1 1928 . 178 GLY CA C 44.08 0.08 1 1929 . 179 CYS HA H 3.932 0.02 1 1930 . 179 CYS HB2 H 3.290 0.02 1 1931 . 179 CYS HB3 H 3.290 0.02 1 1932 . 179 CYS H H 8.254 0.02 1 1933 . 179 CYS C C 177.4 0.08 1 1934 . 179 CYS CA C 59.63 0.08 1 1935 . 179 CYS CB C 28.59 0.08 1 1936 . 179 CYS N N 122.7 0.08 1 1937 . 180 CYS HA H 4.606 0.02 1 1938 . 180 CYS HB2 H 3.222 0.02 1 1939 . 180 CYS HB3 H 3.222 0.02 1 1940 . 180 CYS H H 8.934 0.02 1 1941 . 180 CYS C C 175.4 0.08 1 1942 . 180 CYS CA C 60.16 0.08 1 1943 . 180 CYS CB C 27.60 0.08 1 1944 . 180 CYS N N 130.2 0.08 1 1945 . 181 CYS HA H 4.357 0.02 1 1946 . 181 CYS HB2 H 1.658 0.02 2 1947 . 181 CYS HB3 H 2.453 0.02 2 1948 . 181 CYS H H 9.410 0.02 1 1949 . 181 CYS C C 173.9 0.08 1 1950 . 181 CYS CA C 59.16 0.08 1 1951 . 181 CYS CB C 26.61 0.08 1 1952 . 181 CYS N N 122.3 0.08 1 1953 . 182 TYR HA H 4.252 0.02 1 1954 . 182 TYR HB2 H 2.944 0.02 2 1955 . 182 TYR HB3 H 3.311 0.02 2 1956 . 182 TYR HE1 H 6.890 0.02 1 1957 . 182 TYR HE2 H 6.890 0.02 1 1958 . 182 TYR HD1 H 7.081 0.02 1 1959 . 182 TYR HD2 H 7.081 0.02 1 1960 . 182 TYR H H 7.973 0.02 1 1961 . 182 TYR C C 175.4 0.08 1 1962 . 182 TYR CA C 56.82 0.08 1 1963 . 182 TYR CB C 38.62 0.08 1 1964 . 182 TYR CD1 C 133.7 0.08 1 1965 . 182 TYR CD2 C 133.7 0.08 1 1966 . 182 TYR CE1 C 117.7 0.08 1 1967 . 182 TYR CE2 C 117.7 0.08 1 1968 . 182 TYR N N 124.8 0.08 1 1969 . 183 PRO HA H 4.180 0.02 1 1970 . 183 PRO HB2 H 1.737 0.02 2 1971 . 183 PRO HB3 H 2.059 0.02 2 1972 . 183 PRO HD2 H 2.668 0.02 2 1973 . 183 PRO HD3 H 3.580 0.02 2 1974 . 183 PRO HG2 H 1.634 0.02 2 1975 . 183 PRO HG3 H 1.780 0.02 2 1976 . 183 PRO C C 176.8 0.08 1 1977 . 183 PRO CA C 63.86 0.08 1 1978 . 183 PRO CB C 31.16 0.08 1 1979 . 183 PRO CD C 50.39 0.08 1 1980 . 183 PRO CG C 27.17 0.08 1 1981 . 184 GLY HA2 H 3.909 0.02 1 1982 . 184 GLY HA3 H 3.909 0.02 1 1983 . 184 GLY H H 7.031 0.02 1 1984 . 184 GLY C C 173.9 0.08 1 1985 . 184 GLY CA C 44.85 0.08 1 1986 . 184 GLY N N 107.7 0.08 1 1987 . 185 ASN HD21 H 7.517 0.02 1 1988 . 185 ASN HD22 H 7.517 0.02 1 1989 . 185 ASN HA H 4.798 0.02 1 1990 . 185 ASN HB2 H 2.828 0.02 2 1991 . 185 ASN HB3 H 2.885 0.02 2 1992 . 185 ASN H H 8.174 0.02 1 1993 . 185 ASN C C 174.8 0.08 1 1994 . 185 ASN CA C 52.78 0.08 1 1995 . 185 ASN CB C 38.64 0.08 1 1996 . 185 ASN N N 118.5 0.08 1 1997 . 186 LYS HA H 4.649 0.02 1 1998 . 186 LYS HB2 H 1.669 0.02 2 1999 . 186 LYS HB3 H 1.840 0.02 2 2000 . 186 LYS HE2 H 2.992 0.02 1 2001 . 186 LYS HE3 H 2.992 0.02 1 2002 . 186 LYS HD2 H 1.690 0.02 1 2003 . 186 LYS HD3 H 1.690 0.02 1 2004 . 186 LYS H H 8.053 0.02 1 2005 . 186 LYS HG2 H 1.466 0.02 1 2006 . 186 LYS HG3 H 1.466 0.02 1 2007 . 186 LYS C C 173.6 0.08 1 2008 . 186 LYS CA C 53.90 0.08 1 2009 . 186 LYS CB C 32.39 0.08 1 2010 . 186 LYS CD C 29.04 0.08 1 2011 . 186 LYS CE C 41.84 0.08 1 2012 . 186 LYS CG C 24.08 0.08 1 2013 . 186 LYS N N 123.1 0.08 1 2014 . 187 PRO HA H 4.224 0.02 1 2015 . 187 PRO HB2 H 1.880 0.02 2 2016 . 187 PRO HB3 H 2.216 0.02 2 2017 . 187 PRO HD2 H 3.621 0.02 2 2018 . 187 PRO HD3 H 3.772 0.02 2 2019 . 187 PRO HG2 H 1.961 0.02 1 2020 . 187 PRO HG3 H 1.961 0.02 1 2021 . 187 PRO C C 182.0 0.08 1 2022 . 187 PRO CA C 64.47 0.08 1 2023 . 187 PRO CB C 31.80 0.08 1 2024 . 187 PRO CD C 50.04 0.08 1 2025 . 187 PRO CG C 26.94 0.08 1 stop_ save_